inchikey,name,smiles,source,docked,batch,DockingScore,Pose_Energy,Distance_to_Cavity_Center,Distance_to_Portal,Insertion_Depth,Packing_Coefficient,Occupancy,Hydrophobic_Occupancy,Shape_Complementarity,Steric_Clash,Guest_CB7_Min_Distance,Pose_RMSD_to_Template,Portal_Compatibility,Positive_Center_to_Portal_Distance,Positive_Center_Orientation,Charge_Accessibility,Portal_Facing_Accessibility,HBond_Count,HBond_Geometry,Carbonyl_Oxygen_Contact_Count,Hydrophobic_Contact,Polar_Contact_Penalty,Bad_Group_Portal_Exposure,Desolvation_Penalty,boltzmann_weight,delta_e
AABJFGNYJCCAEA-UHFFFAOYSA-N,AABJFGNYJCCAEA,Cc1ccc2nc(SC(C)C(=O)N3CCCC3)[nH]c2c1,geom_drugs,True,batch7,-6.0965046882629395,0.2530012428760528,1.015634059906006,2.6070172786712646,3.0106310844421387,0.9507097005844116,1.0,1.0,0.8500000238418579,1.0,1.8721656799316408,0.0,0.0,1.2837674617767334,0.7079484462738037,0.0,1.0,0.0,0.0,5.0,21.0,4.0,2.0,0.0,0.1954851299524307,-6.0965046882629395
AAJOPMHTWQOBSN-UHFFFAOYSA-N,AAJOPMHTWQOBSN,S=C(NCCc1ccccn1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch7,-5.9656147956848145,0.2607463598251343,2.3868656158447266,3.8466975688934326,2.3395841121673584,0.9627240300178528,1.0,0.9711086750030518,0.699999988079071,0.0,2.260752439498902,0.0,0.0,3.369225025177002,0.4157177209854126,0.0,0.9420494437217712,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.3320578932762146,-5.9656147956848145
AAVMFXCTHZZIFE-UHFFFAOYSA-N,AAVMFXCTHZZIFE,COC(=O)c1sccc1NC(=O)c1ccc(Br)o1,geom_drugs,True,batch7,-4.1415910720825195,0.2963365614414215,4.033114433288574,3.030071496963501,1.7116384506225586,0.801146924495697,0.8785443305969238,0.6233790516853333,0.6111111044883728,1.0,2.014988899230957,0.0,0.0118097895756363,5.572529315948486,0.6255670189857483,0.0482382699847221,0.5782443284988403,1.0,0.9965642094612122,8.0,10.0,4.0,3.0,0.1138666644692421,0.1658444106578827,-4.1415910720825195
ABAWOOLKLLGUCV-VMPITWQZSA-N,ABAWOOLKLLGUCV,Cc1nn(C)cc1/C=C/C(=O)c1ccc(O)cc1,geom_drugs,True,batch7,-5.858790397644043,0.3250772953033447,1.5585699081420898,1.513607382774353,3.2152693271636963,0.8099784851074219,1.0,0.9929835200309752,0.7222222089767456,0.0,2.116917133331299,0.0,0.0,5.890415668487549,0.0955645889043808,0.0,0.6954348683357239,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.1904451996088028,-5.858790397644043
ABFFAXAUDJIANV-UHFFFAOYSA-N,ABFFAXAUDJIANV,O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch7,-4.796885013580322,0.2622591555118561,0.9726603627204896,2.354177951812744,2.8520522117614746,0.9746523499488832,1.0,1.0,0.6666666865348816,0.0,2.375084400177002,0.0,0.0076016038656234,1.8334556818008425,0.3762237131595611,0.0121244015172123,1.0,0.0,0.0,0.0,20.0,2.0,1.0,0.0,0.1247720792889595,-4.796885013580322
ABJDZBPTRZYDHL-UHFFFAOYSA-N,ABJDZBPTRZYDHL,O=C(CC1NCCc2ccccc21)Nc1ccccc1Cl,geom_drugs,True,batch7,-6.835296154022217,0.2597592175006866,2.4418625831604004,3.400429964065552,2.016659736633301,0.9648745656013488,1.0,1.0,0.7142857313156128,1.0,2.018435001373291,0.0,0.0208446457982063,5.36851167678833,0.0,0.1350783705711364,0.0511138327419757,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.1954887062311172,-6.835296154022217
ABNZTFQQTSWZMD-UHFFFAOYSA-N,ABNZTFQQTSWZMD,O=C(NC(=S)NCc1ccccc1)c1ccccc1Br,geom_drugs,True,batch7,-5.293585777282715,0.2545406818389892,3.2135720252990723,3.9370663166046143,2.157163381576538,0.9434552192687988,1.0,0.8454599976539612,0.6499999761581421,1.0,1.899080514907837,0.0,0.0,4.945345878601074,0.3956410884857178,0.0,0.7901408672332764,0.0,0.0,6.0,16.0,3.0,1.0,0.0,0.1276741027832031,-5.293585777282715
ABOWGNYRKSRMHR-UHFFFAOYSA-N,ABOWGNYRKSRMHR,Cc1ccc(C)c(OC(C)C(=O)Nc2nccs2)c1,geom_drugs,True,batch7,-5.845032215118408,0.2795098125934601,1.1195902824401855,2.274934768676758,3.13930606842041,0.8934480547904968,1.0,1.0,0.7894737124443054,0.0,2.137040615081787,0.0,0.0,3.2457854747772217,0.4806448519229889,0.0,0.5068341493606567,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.2308202981948852,-5.845032215118408
ABTSLNBOEDVOTC-UHFFFAOYSA-N,ABTSLNBOEDVOTC,Cc1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1,geom_drugs,True,batch7,-4.661134243011475,0.2805490791797638,1.263313889503479,2.7987639904022217,2.9766902923583984,0.9115985631942748,1.0,0.9410965442657472,0.699999988079071,0.0,2.460578680038452,0.0,0.0165100041776895,2.143188238143921,0.0,0.0436553806066513,0.2232510894536972,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.2474896013736724,-4.661134243011475
ABWVZIKPCCNRGU-UHFFFAOYSA-N,ABWVZIKPCCNRGU,CN1CCN(CC(=O)N2c3ccccc3C(C)(c3ccccc3)CC2(C)C)CC1,geom_drugs,True,batch7,-1.7223559617996216,0.3041053712368011,5.31569766998291,5.745296478271484,0.8539605736732483,1.4031254053115845,1.0,0.8535974025726318,0.3448275923728943,0.0,2.2330479621887207,0.0,0.1202338859438896,3.0081093311309814,0.5602517127990723,0.1213458105921745,1.0,0.0,0.0,6.0,20.0,3.0,0.0,0.0,0.3482633531093597,-1.7223559617996216
ACAAARRHTVKSKR-UHFFFAOYSA-N,ACAAARRHTVKSKR,CC1=NN(C(=O)c2ccccc2-n2cccc2)C(O)(C(F)(F)F)C1,geom_drugs,True,batch7,-4.746579170227051,0.2594858705997467,3.1493265628814697,3.720301628112793,1.6729482412338257,0.9942078590393066,1.0,0.8977673649787903,0.625,0.0,2.234551429748535,0.0,0.0070174382999539,2.0148966312408447,0.964063823223114,0.0099693536758422,0.6887038350105286,1.0,0.8436605334281921,13.0,17.0,4.0,2.0,0.0,0.3880398273468017,-4.746579170227051
ACAKNPKRLPMONU-UHFFFAOYSA-N,ACAKNPKRLPMONU,Cc1[nH]c2ccccc2c1CCNC(=O)c1cccs1,geom_drugs,True,batch7,-5.801207065582275,0.2599596977233886,4.350374221801758,5.038593769073486,2.261570453643799,0.922035813331604,1.0,1.0,0.6000000238418579,1.0,1.879271388053894,0.0,0.0,7.382948398590088,0.2807700335979461,0.0,0.5277568101882935,0.0,0.0,2.0,19.0,1.0,2.0,0.0,0.2238863259553909,-5.801207065582275
ACGHAZSQRZIMSD-UHFFFAOYSA-N,ACGHAZSQRZIMSD,O=C(CSCc1ccc(F)cc1)NC1CCCC1,geom_drugs,True,batch7,-5.140539646148682,0.2834160625934601,0.5430289506912231,1.4433176517486572,3.1577565670013428,0.8837562799453735,1.0,0.8973469734191895,0.6666666865348816,0.0,2.20850133895874,0.0,0.0,3.222743272781372,0.0,0.0,0.6945192813873291,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1530418545007705,-5.140539646148682
ACPAJXSEQAMCLG-UHFFFAOYSA-O,ACPAJXSEQAMCLG,O=S(=O)(CCC1CCCC[NH2+]1)c1ccccc1,geom_drugs,True,batch7,-6.843404293060303,0.3002459704875946,0.7602995038032532,2.479153633117676,2.947223424911499,0.8502939343452454,1.0,1.0,0.8823529481887817,1.0,1.888766884803772,0.0,0.0234182756394147,5.307108402252197,0.2569400370121002,0.142115518450737,0.7109175324440002,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.1372154802083969,-6.843404293060303
ACPNRJVOOYLSTI-LROBGIAVSA-N,ACPNRJVOOYLSTI,CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=S,geom_drugs,True,batch7,-5.41067361831665,0.2352015376091003,4.8127312660217285,5.152205944061279,1.023648977279663,1.2401434183120728,0.9807174205780028,0.8932783007621765,0.3928571343421936,1.0,1.921278953552246,0.0,0.0,7.789456367492676,0.0,0.0,0.195806086063385,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.5308260321617126,-5.41067361831665
ACQHHFDUCCLQMS-UHFFFAOYSA-N,ACQHHFDUCCLQMS,Cc1ccc(C)c(N2CN(Cc3ccco3)CNC2=S)c1,geom_drugs,True,batch7,-5.369164943695068,0.3088046908378601,3.1849756240844727,3.264672040939331,1.1258530616760254,0.988473117351532,1.0,0.8973469734191895,0.6190476417541504,1.0,1.9293309450149536,0.0,0.1373620927333831,2.4599406719207764,0.7939697504043579,0.1575184315443039,1.0,0.0,0.0,6.0,18.0,4.0,2.0,0.0,0.0841740146279335,-5.369164943695068
ACUOUZFYXZRSIC-WOJGMQOQSA-N,ACUOUZFYXZRSIC,C/C(=N\NC(=S)NC1CCCCC1)c1cccc(Br)c1,geom_drugs,True,batch7,-5.421654224395752,0.2437475621700287,0.6022366285324097,1.929971694946289,3.3293728828430176,1.023053765296936,1.0,0.9929835200309752,0.75,1.0,2.0397469997406006,0.0,0.0,2.7911126613616943,0.6508188247680664,0.0,1.0,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.6818068623542786,-5.421654224395752
ACZYGVBVHCQBDF-UHFFFAOYSA-N,ACZYGVBVHCQBDF,CC(NC(=O)Nc1ccc(Br)cc1)C(C)(C)C,geom_drugs,True,batch7,-4.9514079093933105,0.2755109965801239,2.532387971878052,3.4800901412963867,3.064778089523315,0.8859641551971436,0.9798147082328796,0.7490277290344238,0.6470588445663452,1.0,1.9478460550308228,0.0,0.0179164074361324,4.076412200927734,0.0,0.0434186309576034,0.3835493624210357,0.0,0.0,1.0,13.0,3.0,2.0,0.0,0.1585275083780288,-4.9514079093933105
ADWLHYRPZAKXRT-UHFFFAOYSA-N,ADWLHYRPZAKXRT,CC1(C)CC(=O)C(C=NC2CCCCC2)=C(O)C1,geom_drugs,True,batch7,-6.759778022766113,0.2758515179157257,1.6031920909881592,3.2006545066833496,2.4314780235290527,0.9034265279769896,1.0,1.0,0.7777777910232544,0.0,2.2146923542022705,0.0,0.0,2.851719617843628,0.0,0.0,0.8147354125976562,0.0,0.0,8.0,26.0,3.0,1.0,0.0,0.1151912957429885,-6.759778022766113
ADZLVMLREIHPHR-UHFFFAOYSA-N,ADZLVMLREIHPHR,O=C(NC1CCCCC1)C(c1ccccc1)N1CCc2ccccc21,geom_drugs,True,batch7,-5.1355061531066895,0.2401181757450103,4.065835952758789,4.062848091125488,0.8003406524658203,1.1783798933029177,1.0,1.0,0.5199999809265137,1.0,2.0711491107940674,0.0,0.0,5.266037940979004,0.2484782934188842,0.0,0.4237796664237976,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.1638294756412506,-5.1355061531066895
AECDRDLUBAOEPU-UHFFFAOYSA-N,AECDRDLUBAOEPU,O=C(c1cccc(F)c1)N1CCN(Cc2ccco2)CC1,geom_drugs,True,batch7,-6.090242862701416,0.3265559077262878,1.702212929725647,3.0718069076538086,2.57300066947937,0.9331613183021544,1.0,1.0,0.7142857313156128,0.0,2.203727006912231,0.0,0.1324024796485901,3.714949607849121,0.5633701086044312,0.141477346420288,1.0,0.0,0.0,4.0,24.0,3.0,2.0,0.0,0.1661398857831955,-6.090242862701416
AEDVPHAKDUNUHG-UHFFFAOYSA-N,AEDVPHAKDUNUHG,NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2,geom_drugs,True,batch7,-6.713320255279541,0.2841958403587341,2.531268358230591,1.932055115699768,2.216478109359741,0.8606451749801636,1.0,1.0,0.6842105388641357,1.0,1.9831992387771609,0.0,0.0,2.0825273990631104,0.6252887845039368,0.0,0.6462764739990234,0.0,0.0,5.0,23.0,2.0,2.0,0.0283333342522382,0.1652303338050842,-6.713320255279541
AEGPEQPADQUZBA-GXDHUFHOSA-N,AEGPEQPADQUZBA,C/C(NC(=O)c1ccccc1)=C1/C(=O)CC2C1C2(C)C,geom_drugs,True,batch7,-5.272552967071533,0.2573895752429962,0.818462073802948,2.233618974685669,3.2682745456695557,0.9315268993377686,1.0,1.0,0.8500000238418579,1.0,2.074455976486206,0.0,0.0,3.3041203022003174,0.4659586250782013,0.0,0.4061018228530884,0.0,0.0,12.0,26.0,3.0,0.0,0.0,0.1727818846702575,-5.272552967071533
AEPPYNMMJCRZLG-UHFFFAOYSA-N,AEPPYNMMJCRZLG,COC(=O)c1sccc1NC(=O)c1ccoc1C,geom_drugs,True,batch7,-4.286131858825684,0.3450405299663543,2.9654552936553955,3.69746470451355,1.8770540952682495,0.7901648879051208,1.0,0.8195165395736694,0.7222222089767456,0.0,2.248915910720825,0.0,0.0122200297191739,5.519172191619873,0.315634936094284,0.0468858629465103,0.679690957069397,0.0,0.0,5.0,14.0,4.0,2.0,0.1138666644692421,0.1884578317403793,-4.286131858825684
AFMFEKWDDBTTOG-UHFFFAOYSA-N,AFMFEKWDDBTTOG,COc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch7,-4.723727703094482,0.2515634596347809,3.8783295154571538,4.760580062866211,3.386181592941284,1.0672401189804075,1.0,1.0,0.5454545617103577,0.0,2.1460649967193604,0.0,0.0,5.696114540100098,0.1182324290275573,0.0,0.2026315331459045,0.0,0.0,1.0,21.0,2.0,2.0,0.0,0.1286574900150299,-4.723727703094482
AFOOEOMIYMJPMA-UHFFFAOYSA-N,AFOOEOMIYMJPMA,Cc1ccc(NC(=O)C2COc3ccccc3O2)c(C)c1,geom_drugs,True,batch7,-6.086665630340576,0.2574557960033417,3.137481212615967,3.982412338256836,2.171966552734375,0.9312688112258912,1.0,0.8454599976539612,0.6190476417541504,1.0,1.8985875844955444,0.0,0.0,4.33601188659668,0.2451831847429275,0.0,0.4247825145721435,0.0,0.0,3.0,16.0,4.0,3.0,0.0,0.1417241096496582,-6.086665630340576
AFYCPQBUUSDCLM-UHFFFAOYSA-N,AFYCPQBUUSDCLM,CCOC(=O)C(C)c1n[nH]c(=O)c2ccccc12,geom_drugs,True,batch7,-5.804627418518066,0.3298813104629516,2.7795395851135254,4.068735122680664,2.300342082977295,0.7997992634773254,1.0,0.9970521926879884,0.7777777910232544,1.0,1.7678693532943726,0.0,0.0166935287415981,2.089782238006592,0.0,0.045436430722475,0.6218199729919434,0.0,0.0,4.0,19.0,4.0,1.0,0.1606666594743728,0.1446365714073181,-5.804627418518066
AFZLWJDRFLEHKN-UHFFFAOYSA-N,AFZLWJDRFLEHKN,Cc1ccc(C)c(CNC(=O)Nc2ccccc2)c1,geom_drugs,True,batch7,-5.664032459259033,0.2620457112789154,3.604257822036743,4.754428386688232,2.856440782546997,0.892329752445221,1.0,1.0,0.6315789222717285,2.0,1.8669369220733645,0.0,0.0046737408265471,5.670459270477295,0.1101495996117591,0.0429870523512363,0.7649807929992676,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.3103196918964386,-5.664032459259033
AGBPAAIJQBXSJG-UHFFFAOYSA-N,AGBPAAIJQBXSJG,CC1(C)CNC(=O)c2sc(N3CCOCC3)nc2C1,geom_drugs,True,batch7,-4.994095325469971,0.2767527997493744,3.3625223636627197,2.4926958084106445,1.4204100370407104,0.9008745551109314,1.0,0.7976417541503906,0.6315789222717285,0.0,2.3428375720977783,0.0,0.0,4.847526550292969,0.7002343535423279,0.0,0.4107774198055267,0.0,0.0,3.0,16.0,3.0,3.0,0.0,0.1814434081315994,-4.994095325469971
AGHMTPNCEXSVKE-UHFFFAOYSA-O,AGHMTPNCEXSVKE,CC(=O)c1cc(C[NH+]2CCCCC2)cc(OC(C)C)c1,geom_drugs,True,batch7,-4.937917232513428,0.3126490712165832,4.156254291534424,5.060173034667969,2.107185125350952,1.0180644989013672,1.0,1.0,0.5,0.0,2.2847328186035156,0.0,0.1300782561302185,3.0063705444335938,0.6167888045310974,0.1313032209873199,1.0,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.1304450780153274,-4.937917232513428
AGIMLGKVEALJQE-UHFFFAOYSA-N,AGIMLGKVEALJQE,CC1=C([N+](=O)[O-])C(c2ccccc2Cl)NC(=O)N1,geom_drugs,True,batch7,-5.566138744354248,0.3418842554092407,3.3290598392486572,4.356767177581787,2.2489123344421387,0.7757992744445801,1.0,0.8073705434799194,0.6666666865348816,1.0,1.7025163173675537,0.0,0.0027692522853612,6.045409679412842,0.2864630222320556,0.0419221259653568,0.1336782127618789,0.0,0.0,4.0,13.0,3.0,1.0,0.2022500038146972,0.3903355300426483,-5.566138744354248
AGVZGHDKEWUKPG-UHFFFAOYSA-N,AGVZGHDKEWUKPG,O=C(Cc1ccccc1)N1CCN(C2CCCC2)CC1,geom_drugs,True,batch7,-6.411938190460205,0.3009352385997772,1.3428784608840942,1.3378738164901731,2.485585927963257,0.9828530550003052,1.0,1.0,0.800000011920929,0.0,2.2519848346710205,0.0,0.0960809811949729,4.1260151863098145,0.305678516626358,0.1190528348088264,0.4982789158821106,0.0,0.0,7.0,27.0,3.0,2.0,0.0,0.1597607731819152,-6.411938190460205
AHEKVNKLJMHRES-SFQUDFHCSA-N,AHEKVNKLJMHRES,Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/O,geom_drugs,True,batch7,-3.6650097370147705,0.2185507267713546,4.805835723876953,5.014112949371338,1.1062846183776855,0.9713261723518372,0.7648652195930481,0.4985260963439941,0.4285714328289032,0.0,2.3405027389526367,0.0,0.0399888157844543,0.7383351922035217,0.9607722163200378,0.1819165796041488,1.0,0.0,0.0,3.0,10.0,4.0,1.0,0.0,0.1752674728631973,-3.6650097370147705
AHTOPYJXJBLILF-UHFFFAOYSA-N,AHTOPYJXJBLILF,Cc1ccccc1OCCCCN1CCCCC1,geom_drugs,True,batch7,-5.393508434295654,0.2626692056655884,2.620704889297486,3.574154853820801,3.1828274726867676,0.9353118538856506,1.0,1.0,0.6666666865348816,1.0,1.835706353187561,0.0,0.0138402776792645,5.660932540893555,0.0,0.1258105337619781,1.0,0.0,0.0,8.0,24.0,1.0,1.0,0.0,0.1685484051704406,-5.393508434295654
AHUDIZFOZODGJA-UHFFFAOYSA-N,AHUDIZFOZODGJA,Cc1cccc(N2CN(Cc3cccnc3)CNC2=S)c1C,geom_drugs,True,batch7,-5.622575283050537,0.2428458333015442,4.080085277557373,4.581900596618652,1.2520250082015991,1.0374480485916138,1.0,0.9232904314994812,0.5909090638160706,1.0,1.9703116416931152,0.0,0.0,4.875263214111328,0.4282810091972351,0.0,0.6750112771987915,0.0,0.0,3.0,19.0,4.0,1.0,0.0,0.1287368685007095,-5.622575283050537
AHVQWBLWCDQFQM-UHFFFAOYSA-N,AHVQWBLWCDQFQM,COc1ccc(CC(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch7,-6.674564361572266,0.3511330485343933,0.4490654170513153,2.0690269470214844,3.167790174484253,0.8709104061126709,1.0,1.0,0.8888888955116272,0.0,2.2277042865753174,0.0,0.1377424150705337,3.0705039501190186,0.8477879166603088,0.1383210867643356,0.6606400609016418,0.0,0.0,5.0,26.0,3.0,3.0,0.0,0.140969231724739,-6.674564361572266
AHWONPJLHQVHGO-UHFFFAOYSA-O,AHWONPJLHQVHGO,CC[NH+](CC)C(C)C(=O)Nc1c2c(cc3c1CCC3)CCC2,geom_drugs,True,batch7,-4.658659934997559,0.2892520427703857,3.7813608646392822,4.225772380828857,1.4724289178848269,1.108301043510437,1.0,0.9792460799217224,0.5,0.0,2.1556854248046875,0.0,0.0858001857995987,1.9692267179489136,0.339469164609909,0.1253013759851455,0.5285797715187073,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.1580665111541748,-4.658659934997559
AHYPQQDJTFMEJW-VGOFMYFVSA-N,AHYPQQDJTFMEJW,CN(C)/C=N/c1nc(-c2ccc3c(c2)OCO3)cs1,geom_drugs,True,batch7,-5.698107719421387,0.2950681149959564,2.77201771736145,4.124241352081299,2.1473867893218994,0.8423512578010559,1.0,0.9192217588424684,0.6842105388641357,1.0,2.0349364280700684,0.0,0.0018769258167594,7.055484294891357,0.2844401895999908,0.1543112993240356,0.3811118900775909,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.1873043775558471,-5.698107719421387
AIDRHYDXCFOZGK-UHFFFAOYSA-N,AIDRHYDXCFOZGK,Cc1ccc(-c2csc(N=C(N)N)n2)c(C)c1,geom_drugs,True,batch7,-5.397119998931885,0.3293679654598236,2.5297751426696777,3.997166633605957,2.5914621353149414,0.7903942465782166,1.0,1.0,0.7647058963775635,1.0,1.9747503995895384,0.0,0.0,5.176436901092529,0.2841395139694214,0.0,0.7713871002197266,0.0,0.0,8.0,21.0,1.0,0.0,0.072041667997837,0.0746117606759071,-5.397119998931885
AIGPQSVZUISQKQ-UHFFFAOYSA-N,AIGPQSVZUISQKQ,Fc1ccc(Br)cc1C1C=C(c2ccc(Br)s2)Nc2ncnn21,geom_drugs,True,batch7,-4.713048458099365,0.193265825510025,4.008522987365723,3.055985927581787,1.8897130489349363,1.0241433382034302,0.7983773946762085,0.6233790516853333,0.3913043439388275,1.0,1.8930542469024656,0.0,0.0,4.787430286407471,0.4120352268218994,0.0,0.4845532774925232,0.0,0.0,5.0,10.0,1.0,1.0,0.0,0.197374939918518,-4.713048458099365
AIHRXFBSORYXBX-UHFFFAOYSA-N,AIHRXFBSORYXBX,O=C(Nc1ccccc1)OC1CCS(=O)(=O)C1,geom_drugs,True,batch7,-5.462471961975098,0.3659052848815918,0.4939589202404022,2.1396145820617676,2.961944103240967,0.7679139971733093,1.0,1.0,0.8823529481887817,0.0,2.2704670429229736,0.0,0.0200436506420373,2.4707279205322266,0.0,0.045787863433361,0.7761015892028809,0.0,0.0,4.0,19.0,3.0,1.0,0.1247000023722648,0.1622418165206909,-5.462471961975098
AILABAORQPYBIK-UHFFFAOYSA-N,AILABAORQPYBIK,CC(=O)Nc1ccc(N2C(=O)CSC2c2c(F)cccc2Cl)cc1,geom_drugs,True,batch7,-4.174912452697754,0.2304532974958419,4.473049163818359,5.244640350341797,1.6326929330825806,1.063426494598389,0.9150460958480836,0.7716982960700989,0.4166666567325592,0.0,2.5095674991607666,0.0,0.0,5.889053821563721,0.452638566493988,0.0,0.8402649164199829,0.0,0.0,2.0,15.0,2.0,1.0,0.0,0.1220699325203895,-4.174912452697754
AIRZTBADPLSAJV-UHFFFAOYSA-N,AIRZTBADPLSAJV,Cc1cc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)n(-c2ccccc2)n1,geom_drugs,True,batch7,-5.355506896972656,0.2293658107519149,3.4658896923065186,4.42940092086792,2.6016132831573486,1.0117563009262085,0.9389777779579164,0.7956299185752869,0.5384615659713745,1.0,1.978090763092041,0.0,0.0,4.734463214874268,0.2073320746421814,0.0,0.2675923109054565,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.1469608098268509,-5.355506896972656
AISKCDPCQTXMGZ-UHFFFAOYSA-O,AISKCDPCQTXMGZ,O=c1[nH]c2ccccc2n1CCC[NH+]1CCCCC1,geom_drugs,True,batch7,-7.096129894256592,0.2739996612071991,0.3170066475868225,1.6346447467803955,3.3343262672424316,0.91483873128891,1.0,1.0,1.0,1.0,1.916059970855713,0.0,0.0264438018202781,2.4333574771881104,0.0,0.0612585917115211,0.8660631775856018,0.0,0.0,11.0,30.0,4.0,1.0,0.0,0.1724109202623367,-7.096129894256592
AJABPPIXDGMZJO-UHFFFAOYSA-N,AJABPPIXDGMZJO,Nc1nc(Nc2ccc(Cl)cc2Cl)nc(C(F)(F)F)n1,geom_drugs,True,batch7,-5.670513153076172,0.3090819120407104,2.078523874282837,1.8299022912979128,2.9350075721740723,0.8208745718002319,1.0,0.9168045520782472,0.800000011920929,1.0,1.8487738370895384,0.0,0.0032051242887973,5.531703472137451,0.5353468060493469,0.0124779241159558,0.3767713904380798,0.0,0.0,4.0,13.0,5.0,2.0,0.2786666750907898,0.1334659457206726,-5.670513153076172
AJHXEEHTUCOXPY-UHFFFAOYSA-N,AJHXEEHTUCOXPY,O=C(NC1CCCCC1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch7,-6.111145496368408,0.2732453942298889,2.163254499435425,2.1968061923980713,3.239926338195801,1.0216487646102903,1.0,1.0,0.7142857313156128,0.0,2.2164511680603027,0.0,0.0431059263646602,3.0494635105133057,0.6424887776374817,0.0433508306741714,0.2303874045610427,0.0,0.0,6.0,24.0,4.0,3.0,0.0,0.1767882853746414,-6.111145496368408
AJNJADCNHQHEFK-UHFFFAOYSA-N,AJNJADCNHQHEFK,Clc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1,geom_drugs,True,batch7,-5.869161128997803,0.2443796843290329,1.0191813707351685,2.4573912620544434,3.1508991718292236,1.0146809816360474,1.0,1.0,0.7142857313156128,1.0,1.9924925565719604,0.0,0.0,3.933097124099731,0.0,0.0,0.4356812536716461,0.0,0.0,2.0,24.0,2.0,2.0,0.0,0.2063124626874923,-5.869161128997803
AKFFIZBZJYPMQQ-NTEUORMPSA-N,AKFFIZBZJYPMQQ,CC1(C)CC(=O)C/C(=N\NC(=O)c2cccs2)C1,geom_drugs,True,batch7,-4.752241134643555,0.2970439493656158,3.992004871368408,4.7074875831604,1.3883966207504272,0.8551971316337585,1.0,0.8754721879959106,0.6111111044883728,0.0,2.3299381732940674,0.0,0.0,6.769938945770264,0.1830851137638092,0.0,0.4009186625480652,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1346452981233596,-4.752241134643555
AKMKIDOGCSRKEI-UHFFFAOYSA-O,AKMKIDOGCSRKEI,CC1CCC(N2CC[NH+](S(C)(=O)=O)CC2)CC1,geom_drugs,True,batch7,-6.944162368774414,0.3119025826454162,2.594271421432495,3.5682947635650635,2.121690273284912,0.9032831788063048,1.0,0.8276538848876953,0.7058823704719543,0.0,2.4325430393218994,0.0,0.0800023451447486,3.043492555618286,0.631381094455719,0.0804937556385994,1.0,0.0,0.0,7.0,19.0,4.0,1.0,0.0,0.2227945029735565,-6.944162368774414
AKZQNZISVBWBTF-UHFFFAOYSA-N,AKZQNZISVBWBTF,COc1cccc(C(=O)Nc2cccc(SC)c2)c1,geom_drugs,True,batch7,-5.3300461769104,0.2583361566066742,4.098174095153809,4.8053154945373535,1.3536710739135742,0.8880000114440918,0.946696639060974,0.7716982960700989,0.5263158082962036,1.0,2.0890164375305176,0.0,0.0,5.68332052230835,0.1760134100914001,0.0,0.6176337599754333,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.131212830543518,-5.3300461769104
AKZXAXJJRFXINX-UHFFFAOYSA-N,AKZXAXJJRFXINX,Cn1cnc([N+](=O)[O-])c1Nc1ccccc1O,geom_drugs,True,batch7,-6.175750732421875,0.356525719165802,3.5509722232818604,2.620590925216675,2.2803239822387695,0.7102509140968323,0.8644165396690369,0.3988208770751953,0.6470588445663452,2.0,1.7452701330184937,0.0,0.0172522850334644,1.1299705505371094,0.7602212429046631,0.0503601469099521,1.0,1.0,0.8628436326980591,7.0,8.0,7.0,4.0,0.5536666512489319,0.2660699784755707,-6.175750732421875
ALDHSIAJRPJRNA-NTEUORMPSA-N,ALDHSIAJRPJRNA,COc1ccc(/C=N/NC(C)(C)C)c(OC)c1,geom_drugs,True,batch7,-6.130143642425537,0.2888092696666717,0.098625399172306,1.6713659763336182,3.337583303451538,0.8519282937049866,1.0,1.0,0.9411764740943908,1.0,2.0297930240631104,0.0,0.0,2.5666356086730957,0.7413671612739563,0.0,1.0,0.0,0.0,5.0,26.0,4.0,3.0,0.0,0.1514038145542144,-6.130143642425537
ALGMWJWTYDUDRY-UHFFFAOYSA-N,ALGMWJWTYDUDRY,Cc1ccnc(NC(=O)Nc2ccc(Br)cc2Cl)c1,geom_drugs,True,batch7,-5.075657844543457,0.2912327945232391,0.4256253540515899,1.402918577194214,3.287733554840088,0.8794838786125183,1.0,0.9767688512802124,0.8421052694320679,0.0,2.297680377960205,0.0,0.0132914157584309,1.0232259035110474,0.8675493001937866,0.0434540808200836,1.0,1.0,0.2904872000217438,2.0,15.0,4.0,1.0,0.0,0.164674311876297,-5.075657844543457
ALHBJBCQLJZYON-PFSRBDOWSA-N,ALHBJBCQLJZYON,NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1,geom_drugs,True,batch7,-6.588948726654053,0.3395620286464691,2.0788121223449707,1.5812379121780396,2.471666097640991,0.8617347478866577,1.0,1.0,0.7647058963775635,1.0,1.9932703971862793,0.0,0.124270386993885,3.918355703353882,0.5235509872436523,0.1413824260234832,0.4464876055717468,1.0,0.9669222235679626,11.0,25.0,1.0,2.0,0.0,0.1178781986236572,-6.588948726654053
ALJQGHFZZAHCTB-UHFFFAOYSA-N,ALJQGHFZZAHCTB,CCCCC(CCCCl)C(=O)Nc1ccccc1,geom_drugs,True,batch7,-2.755805253982544,0.2636473476886749,1.7242361307144165,3.2987546920776367,2.2896735668182373,0.9475842118263244,1.0,1.0,0.7777777910232544,0.0,2.1335289478302,0.0,0.0,2.9187331199645996,0.6070828437805176,0.0,0.8208066821098328,0.0,0.0,10.0,29.0,2.0,1.0,0.0,0.2950555682182312,-2.755805253982544
ALKOERFPFFHHNB-UHFFFAOYSA-O,ALKOERFPFFHHNB,C=CCOc1ccccc1C[NH2+]Cc1ccc(F)cc1,geom_drugs,True,batch7,-3.0115480422973633,0.2941347062587738,1.1895012855529783,2.7823116779327393,2.9348909854888916,0.9376344084739684,1.0,1.0,0.699999988079071,0.0,2.1304686069488525,0.0,0.0627886056900024,3.902937412261963,0.0,0.1420886367559433,0.4739015698432922,0.0,0.0,7.0,23.0,2.0,2.0,0.0,0.3127584159374237,-3.0115480422973633
ALPABHREUMPPOX-UHFFFAOYSA-N,ALPABHREUMPPOX,COc1cc(C(=S)N2CCOCC2)cc(OC)c1O,geom_drugs,True,batch7,-4.095441818237305,0.2210826575756073,4.708408355712891,4.957441806793213,0.7652620077133179,0.8942508697509766,0.7675226330757141,0.6501182317733765,0.4210526347160339,0.0,2.2114510536193848,0.0,0.0,7.8631486892700195,0.445872962474823,0.0,0.7156103849411011,0.0,0.0,2.0,14.0,2.0,3.0,0.0,0.2680097222328186,-4.095441818237305
ALSBLGNLDWLSQW-UHFFFAOYSA-N,ALSBLGNLDWLSQW,Cc1ccccc1N1C(=O)CC(c2c[nH]c3ccccc23)C1=O,geom_drugs,True,batch7,-7.330647945404053,0.2574835121631622,2.2381227016448975,3.330430746078491,2.658782720565796,0.984516143798828,1.0,1.0,0.739130437374115,0.0,2.2015867233276367,0.0,0.0,2.7493903636932373,0.0,0.0,0.7152202129364014,0.0,0.0,4.0,23.0,4.0,1.0,0.0,0.1665322929620742,-7.330647945404053
ALSXZIRSQXGVLV-UHFFFAOYSA-N,ALSXZIRSQXGVLV,CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1,geom_drugs,True,batch7,-5.596584796905518,0.2507165968418121,3.5593464374542236,4.5225067138671875,2.9112424850463867,0.9628960490226746,1.0,1.0,0.6000000238418579,1.0,2.0115370750427246,0.0,0.0,5.184418678283691,0.1315718293190002,0.0,0.7226700782775879,0.0,0.0,10.0,23.0,1.0,0.0,0.0,0.1526276767253875,-5.596584796905518
ALUAZPTZCNGZGY-UHFFFAOYSA-N,ALUAZPTZCNGZGY,Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1,geom_drugs,True,batch7,-5.382015228271484,0.2676422894001007,3.2025675773620605,4.319393634796143,2.374638080596924,0.8741505146026611,1.0,0.8073705434799194,0.6315789222717285,2.0,1.8779377937316897,0.0,0.0,4.943524360656738,0.2093839198350906,0.0,0.6376709938049316,0.0,0.0,2.0,14.0,2.0,1.0,0.101583331823349,0.2662088274955749,-5.382015228271484
ALVIZRMHYXRSAX-VOTSOKGWSA-N,ALVIZRMHYXRSAX,O=C(/C=C/c1ccccc1)NC(=S)N1CCSCC1,geom_drugs,True,batch7,-5.187952995300293,0.255126953125,4.112492084503174,4.966763496398926,1.553656816482544,0.9294623732566832,0.9888078570365906,0.8454599976539612,0.5789473652839661,1.0,1.989936113357544,0.0,0.0,4.550177574157715,0.4103243350982666,0.0,0.7425453066825867,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.1312154829502105,-5.187952995300293
ALVVMUBVGMUFLS-UHFFFAOYSA-N,ALVVMUBVGMUFLS,O=C(CC(c1ccccc1)c1ccccc1O)N1CCCCC1,geom_drugs,True,batch7,-5.312121391296387,0.2219924628734588,4.413046836853027,4.606138706207275,1.201774835586548,1.0810035467147827,0.9232904314994812,0.9232904314994812,0.3913043439388275,1.0,1.7633569240570068,0.0,0.0,6.639414310455322,0.0,0.0,0.0135267982259392,0.0,0.0,7.0,19.0,0.0,1.0,0.0,0.2842331528663635,-5.312121391296387
AMEKQAFGQBKLKX-UHFFFAOYSA-N,AMEKQAFGQBKLKX,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,geom_drugs,True,batch7,-4.63134241104126,0.3287758827209472,3.934268712997437,3.4733242988586426,0.6835477948188782,0.8008888959884644,0.9888078570365906,0.8454599976539612,0.6111111044883728,0.0,2.1255247592926025,0.0,0.0,4.0286102294921875,0.4672454595565796,0.0,0.4283742606639862,0.0,0.0,3.0,16.0,2.0,2.0,0.0831333324313163,0.1444113999605178,-4.63134241104126
AMGIERXBNXMGNZ-UHFFFAOYSA-N,AMGIERXBNXMGNZ,Cc1nc(SCC(=O)N2CCc3ccccc32)n[nH]1,geom_drugs,True,batch7,-6.553713798522949,0.287350594997406,1.822169303894043,2.9316959381103516,2.11142635345459,0.8546236753463745,1.0,1.0,0.7894737124443054,1.0,1.9669699668884275,0.0,0.0,2.328901529312134,0.0695607587695121,0.0,0.7077310681343079,0.0,0.0,3.0,21.0,3.0,1.0,0.0187999997287988,0.3705474138259887,-6.553713798522949
AMKUTZRLOAXXMQ-UHFFFAOYSA-N,AMKUTZRLOAXXMQ,CCOC(=O)C1CCCN(Cc2ccccc2F)C1,geom_drugs,True,batch7,-6.06340217590332,0.3089949786663055,2.556931972503662,3.6056296825408936,2.3816189765930176,0.9062078595161438,1.0,1.0,0.7368420958518982,0.0,2.242392063140869,0.0,0.0757765173912048,3.815101623535156,0.5323078632354736,0.0832939520478248,1.0,0.0,0.0,7.0,26.0,1.0,1.0,0.0,0.1544442027807235,-6.06340217590332
AMNKJAAWVGWZAB-UHFFFAOYSA-N,AMNKJAAWVGWZAB,CC(C)Cc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,geom_drugs,True,batch7,-5.4282073974609375,0.1812850087881088,4.638302803039551,5.023802280426025,1.2200734615325928,0.912143349647522,0.6733574271202087,0.468513935804367,0.4736842215061188,1.0,1.6953976154327393,0.0,0.0,3.5629725456237793,0.4071152806282043,0.0,0.7411405444145203,0.0,0.0,1.0,6.0,3.0,1.0,0.0734999999403953,0.2297966331243515,-5.4282073974609375
AMOVQJGFXSLFSM-UHFFFAOYSA-N,AMOVQJGFXSLFSM,COc1ccc2oc(C(=O)NC(C)(C)C)c(C)c2c1,geom_drugs,True,batch7,-5.687084674835205,0.2680051624774933,3.2733235359191895,2.554056406021118,2.5948145389556885,0.8974336981773376,1.0,0.9192217588424684,0.6315789222717285,1.0,2.020218849182129,0.0,0.0,4.4737324714660645,0.6803706884384155,0.0,0.3325538635253906,0.0,0.0,3.0,17.0,2.0,3.0,0.0,0.1801294535398483,-5.687084674835205
AMUXOLLPCKRGOL-UHFFFAOYSA-N,AMUXOLLPCKRGOL,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(F)c1,geom_drugs,True,batch7,-5.346205234527588,0.1947817653417587,4.901896953582764,4.493908405303955,0.3097591996192932,1.0838422775268557,0.8141247630119324,0.6967204213142395,0.3846153914928436,1.0,1.819214463233948,0.0,0.0003328556776978,6.975137710571289,0.648260235786438,0.0117384530603885,0.7492968440055847,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.151140809059143,-5.346205234527588
AMZSDOVHMZVCSI-LFIBNONCSA-N,AMZSDOVHMZVCSI,COc1cc(/C=N/N(C)c2ccccc2)ccc1O,geom_drugs,True,batch7,-5.581471920013428,0.2908637821674347,1.6306387186050415,1.7662034034729004,3.00141978263855,0.8673261404037476,1.0,1.0,0.7368420958518982,0.0,2.4157049655914307,0.0,0.0,6.74492883682251,0.4403478503227234,0.0,0.1835870891809463,0.0,0.0,5.0,22.0,2.0,0.0,0.0,0.213158831000328,-5.581471920013428
ANEQQKLNDYNTER-UHFFFAOYSA-N,ANEQQKLNDYNTER,CC(Cc1cccs1)NCc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.900938510894775,0.305775910615921,2.6004221439361572,3.7671244144439697,2.4796390533447266,0.8654910326004028,1.0,1.0,0.7058823704719543,0.0,2.4613664150238037,0.0,0.0311432890594005,4.909675598144531,0.1290464699268341,0.1293463259935379,0.8139021992683411,0.0,0.0,3.0,22.0,1.0,1.0,0.0,0.1451405137777328,-5.900938510894775
ANKSQBXBZFZZBE-UHFFFAOYSA-N,ANKSQBXBZFZZBE,CN(CC(=O)Nc1ccc(F)cc1Cl)Cc1cccs1,geom_drugs,True,batch7,-5.949541091918945,0.3190131187438965,1.581235647201538,2.8998615741729736,2.749512195587158,0.9349104166030884,1.0,1.0,0.75,0.0,2.2985520362854004,0.0,0.1166076213121414,3.5591795444488525,0.4566636681556701,0.1204298138618469,1.0,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.1252045780420303,-5.949541091918945
ANOXBSSEJWHJMV-UHFFFAOYSA-N,ANOXBSSEJWHJMV,CC1(C)CC2(CC(c3ccc(F)cc3)c3ccc(O)cc3O2)NC(=S)N1,geom_drugs,True,batch7,-5.028224468231201,0.2306722104549408,4.89199686050415,5.434925556182861,1.684545397758484,1.168086051940918,0.9220743179321288,0.9220743179321288,0.3846153914928436,0.0,2.2763822078704834,0.0,0.0,9.257789611816406,0.1529022455215454,0.0,0.7771915197372437,0.0,0.0,2.0,18.0,0.0,0.0,0.0,0.1645510196685791,-5.028224468231201
ANQJZAYIBOMBKB-UHFFFAOYSA-N,ANQJZAYIBOMBKB,COc1ccc(C(=O)NCC(C)C)c(OC)c1,geom_drugs,True,batch7,-5.33006477355957,0.3112465739250183,0.8426294326782227,1.3688974380493164,2.958348035812378,0.830767035484314,1.0,1.0,0.9411764740943908,0.0,2.2329318523406982,0.0,0.0,2.5235257148742676,0.0,0.0,0.6284476518630981,0.0,0.0,11.0,26.0,4.0,3.0,0.0,0.1625067144632339,-5.33006477355957
ANTIDILZQRMCJP-UHFFFAOYSA-N,ANTIDILZQRMCJP,O=C1COCCOCCOCC(=O)NCCN1,geom_drugs,True,batch7,-4.225060939788818,0.1979545801877975,5.864941596984863,4.71746301651001,-0.2851804196834564,0.8074265122413635,0.5243156552314758,0.3250591158866882,0.3529411852359772,1.0,1.7595053911209106,0.0,0.0,2.1707358360290527,0.6694847345352173,0.0,0.6814175248146057,0.0,0.0,3.0,7.0,3.0,4.0,0.1849285662174224,0.1327391117811203,-4.225060939788818
ANZAZFFINQEQTC-UHFFFAOYSA-N,ANZAZFFINQEQTC,CCNc1nc(C)c2cc(Br)c(=O)n(CC)c2n1,geom_drugs,True,batch7,-4.25717830657959,0.2972431182861328,3.3353047370910645,4.165593147277832,1.7033058404922483,0.8548243641853333,1.0,0.8235852122306824,0.6666666865348816,0.0,2.208172559738159,0.0,0.0,6.345730304718018,0.2178877890110016,0.0,0.6349946856498718,0.0,0.0,10.0,17.0,4.0,1.0,0.0,0.4749475121498108,-4.25717830657959
AODITVSKWJOXCT-UHFFFAOYSA-N,AODITVSKWJOXCT,O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccccc1,geom_drugs,True,batch7,-4.556163787841797,0.2276631891727447,4.075717926025391,4.297192573547363,1.3019901514053345,0.981361985206604,0.9190678596496582,0.7198113203048706,0.5,1.0,2.0937581062316895,0.0,0.0,5.4820556640625,0.3768697082996368,0.0,0.7426959276199341,0.0,0.0,4.0,13.0,3.0,2.0,0.0,0.1842176020145416,-4.556163787841797
AODURBKQPXZTLP-UHFFFAOYSA-N,AODURBKQPXZTLP,COc1ccc(CC(=O)NCc2ccccc2)cc1,geom_drugs,True,batch7,-5.416799068450928,0.2842204570770263,1.0226212739944458,1.2974402904510498,3.064802885055542,0.8818637728691101,1.0,1.0,0.7368420958518982,0.0,2.1249585151672363,0.0,0.0,1.6334526538848877,0.5962658524513245,0.0,0.909210205078125,0.0,0.0,7.0,21.0,3.0,2.0,0.0,0.1130919232964515,-5.416799068450928
AOQMKLMZECLOEZ-UHFFFAOYSA-N,AOQMKLMZECLOEZ,O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCCN2,geom_drugs,True,batch7,-4.915388107299805,0.237847089767456,3.9916024208068848,3.261028528213501,2.3924636840820312,0.8514981865882874,0.7552096247673035,0.520400881767273,0.5,0.0,2.21840763092041,0.0,0.0,1.8726215362548828,0.3781322240829468,0.0,1.0,0.0,0.0,5.0,9.0,4.0,1.0,0.1004000008106231,0.1010332927107811,-4.915388107299805
AOVWQNHSUJIFQB-UHFFFAOYSA-O,AOVWQNHSUJIFQB,c1ccc(-c2csc(N[NH2+]C3=NCCCCC3)n2)cc1,geom_drugs,True,batch7,-4.7611613273620605,0.2918464541435241,0.4456578195095062,2.1237642765045166,3.094412088394165,0.950508952140808,1.0,0.7416861057281494,0.699999988079071,0.0,2.3835196495056152,0.0,0.0640100091695785,4.190090179443359,0.2110419273376464,0.1635724753141403,1.0,0.0,0.0,2.0,11.0,4.0,0.0,0.0,0.1391549557447433,-4.7611613273620605
APDYKMXCQISWFA-UHFFFAOYSA-N,APDYKMXCQISWFA,Cc1ccccc1C(=O)Nc1ccc(N(C)C)c2ccccc12,geom_drugs,True,batch7,-5.380032539367676,0.2522535324096679,3.912030696868897,4.602994918823242,1.686756253242493,1.0492902994155884,1.0,1.0,0.5652173757553101,0.0,2.3341617584228516,0.0,0.0,3.4453442096710205,0.0,0.0,0.4975475072860718,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.1409520208835601,-5.380032539367676
APFLXDPBXBODSI-UHFFFAOYSA-N,APFLXDPBXBODSI,Cc1ccc(NC(=O)CSc2ncccn2)cc1F,geom_drugs,True,batch7,-5.939533233642578,0.2910966873168945,3.116605043411255,4.001981735229492,1.974965453147888,0.8390824198722839,0.9397734999656676,0.7964256405830383,0.5789473652839661,0.0,2.117060899734497,0.0,0.0,4.256566524505615,0.3854847252368927,0.0,0.3815778493881225,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1384862959384918,-5.939533233642578
APILDSXOVHTVRI-UHFFFAOYSA-N,APILDSXOVHTVRI,O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1,geom_drugs,True,batch7,-7.065168857574463,0.2977059185504913,1.9779223203659055,3.2597548961639404,2.76146936416626,0.8365017771720886,1.0,0.9929835200309752,0.7894737124443054,1.0,1.6990209817886353,0.0,0.0,3.8764071464538574,0.223357543349266,0.0,0.7058830261230469,0.0,0.0,5.0,18.0,4.0,2.0,0.0370000004768371,0.126337930560112,-7.065168857574463
APLKWZASYUZSBL-PBHICJAKSA-N,APLKWZASYUZSBL,CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1ccccc1,geom_drugs,True,batch7,-5.062157154083252,0.2671484649181366,3.938183546066284,3.914584636688232,0.971390426158905,0.932473123073578,1.0,0.9192217588424684,0.5454545617103577,0.0,2.297825813293457,0.0,0.0,5.8545942306518555,0.2275839298963546,0.0,0.2120439857244491,0.0,0.0,5.0,17.0,2.0,2.0,0.0129333334043622,0.4289094507694244,-5.062157154083252
APSKRXQLXFKZGD-UWRKFWHCSA-N,APSKRXQLXFKZGD,COC(=O)c1ccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccccc2)cc1,geom_drugs,True,batch7,-3.8932652473449703,0.242725521326065,6.531915664672852,6.2197651863098145,-0.5790731310844421,1.4596415758132937,1.0,0.9711086750030518,0.34375,1.0,2.0169694423675537,0.0,0.0060566794127225,6.4658660888671875,0.5299685001373291,0.0871501117944717,0.5185295939445496,0.0,0.0,3.0,19.0,1.0,1.0,0.0,0.188177689909935,-3.8932652473449703
APYOIVQZTSVOAN-UHFFFAOYSA-N,APYOIVQZTSVOAN,Cc1cc2cc(CNC(=O)c3cccs3)ccc2n1C,geom_drugs,True,batch7,-6.294908046722412,0.2599106132984161,2.868511915206909,3.7589073181152344,1.622083306312561,0.9222078919410706,1.0,1.0,0.699999988079071,1.0,2.03772234916687,0.0,0.0,5.642486572265625,0.386585384607315,0.0,1.0,0.0,0.0,5.0,23.0,2.0,2.0,0.0,0.2273352593183517,-6.294908046722412
AQIAZKJJJKJHQM-QGZVFWFLSA-N,AQIAZKJJJKJHQM,CCCC[C@@H]1CNCCN1CC1(c2ccccc2)CC1,geom_drugs,True,batch7,-5.1195454597473145,0.2723215818405151,2.4477035999298096,3.5247786045074463,2.9169921875,1.047283172607422,1.0,1.0,0.699999988079071,1.0,2.020807981491089,0.0,0.0666135922074318,3.947319269180298,0.4020502269268036,0.0765948668122291,0.7233638763427734,0.0,0.0,7.0,27.0,1.0,0.0,0.0,0.1183231770992279,-5.1195454597473145
AQMDSQRDCCTGAJ-UHFFFAOYSA-N,AQMDSQRDCCTGAJ,Cc1ccc(NC(=S)N(C)CCc2ccccn2)cc1C,geom_drugs,True,batch7,-4.72616720199585,0.2493132650852203,4.301830291748047,4.0674262046813965,0.4556659460067749,1.0327454805374146,0.984786093235016,0.8973469734191895,0.4761904776096344,0.0,2.3220133781433105,0.0,0.0,4.961090087890625,0.3519844710826874,0.0,0.2250934094190597,0.0,0.0,9.0,18.0,1.0,2.0,0.0,0.1656335145235061,-4.72616720199585
ARGUDMNMNVCNSC-UHFFFAOYSA-N,ARGUDMNMNVCNSC,O=C(CCc1ccccc1)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch7,-5.436192989349365,0.2865618169307709,2.726896047592163,3.2639455795288086,1.52223801612854,0.8765304684638977,1.0,1.0,0.6499999761581421,0.0,2.375485897064209,0.0,0.0,7.081791400909424,0.6012488603591919,0.0,0.5953481197357178,0.0,0.0,7.0,21.0,2.0,3.0,0.0,0.1207418143749237,-5.436192989349365
ARKRUZMYMZTIKI-UHFFFAOYSA-N,ARKRUZMYMZTIKI,CCCCCC(=O)Nc1ccc2ccccc2c1,geom_drugs,True,batch7,-5.1515727043151855,0.2915920913219452,2.8727524280548096,3.6744344234466553,1.9453738927841189,0.8658351302146912,1.0,1.0,0.7777777910232544,0.0,2.387288808822632,0.0,0.0,3.139608860015869,0.0,0.0,0.8647897243499756,0.0,0.0,10.0,25.0,2.0,0.0,0.0,0.3088071942329407,-5.1515727043151855
ARLUBAHIJIIOEL-UHFFFAOYSA-N,ARLUBAHIJIIOEL,Cc1cccc(C(=O)NCC(=O)N2CCCC2)c1,geom_drugs,True,batch7,-5.487987995147705,0.300216794013977,0.9114829301834106,1.355711579322815,3.1360421180725098,0.8493763208389282,1.0,1.0,0.8333333134651184,0.0,2.4093639850616455,0.0,0.0,0.7043511867523193,0.919257402420044,0.0,1.0,0.0,0.0,3.0,22.0,4.0,1.0,0.0,0.13231061398983,-5.487987995147705
ARNKONOSMZFURP-UHFFFAOYSA-N,ARNKONOSMZFURP,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl,geom_drugs,True,batch7,-4.767312526702881,0.2592349648475647,3.084613561630249,3.219277620315552,1.1206562519073486,0.9448315501213074,1.0,0.896551251411438,0.5833333134651184,1.0,1.91187584400177,0.0,0.0111047979444265,2.656635284423828,0.6956661939620972,0.0119554661214351,0.5705922842025757,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1551995873451233,-4.767312526702881
ARWVDDQKJOWTCP-KNTRCKAVSA-N,ARWVDDQKJOWTCP,O=C(N/N=C1\CCCc2ccccc21)c1cccc(Br)c1,geom_drugs,True,batch7,-4.906063079833984,0.2603887915611267,2.7217400074005127,3.722416639328003,2.5053460597991943,0.964817225933075,1.0,1.0,0.6190476417541504,0.0,2.1863176822662354,0.0,0.0,5.714606285095215,0.0,0.0,0.3114569187164306,0.0,0.0,6.0,21.0,2.0,0.0,0.0,0.3439728915691376,-4.906063079833984
ASCLXFVULTWPEG-UHFFFAOYSA-N,ASCLXFVULTWPEG,Cc1cc(OC(F)F)ccc1NC(=S)NC1CCCC1,geom_drugs,True,batch7,-5.809548377990723,0.2564309239387512,0.395789623260498,1.7269527912139893,3.3781163692474365,0.9415627121925354,1.0,0.8454599976539612,0.6499999761581421,1.0,1.9290015697479248,0.0,0.0032561044208705,4.777264595031738,0.4162329137325287,0.0060646226629614,0.4801220893859863,0.0,0.0,4.0,16.0,3.0,3.0,0.0,0.3364767134189605,-5.809548377990723
ASGOGXXNUVFGGX-UHFFFAOYSA-N,ASGOGXXNUVFGGX,CCC(CC)NC(=O)c1ccccc1Oc1ccccc1,geom_drugs,True,batch7,-4.413754463195801,0.1863751262426376,4.411465167999268,5.753017425537109,2.4236841201782227,0.9976200461387634,0.8016635179519653,0.7457547783851624,0.4285714328289032,2.0,1.8397365808486936,0.0,0.0,7.078126430511475,0.0746240988373756,0.0,0.7266817092895508,0.0,0.0,1.0,14.0,1.0,0.0,0.0,0.1906772255897522,-4.413754463195801
ASIHNZDOPLJBGC-UHFFFAOYSA-N,ASIHNZDOPLJBGC,CC(NC(=S)NC(=O)c1ccccc1Br)c1ccccc1,geom_drugs,True,batch7,-5.252715110778809,0.2553231716156006,2.319653034210205,3.722481250762939,2.932214736938477,1.0039570331573486,1.0,0.9970521926879884,0.6666666865348816,0.0,2.2208993434906006,0.0,0.0,5.421163082122803,0.0434374399483203,0.0,0.7259640097618103,0.0,0.0,7.0,20.0,3.0,1.0,0.0,0.0857101157307624,-5.252715110778809
ASPRAMXGGRBTSP-UHFFFAOYSA-N,ASPRAMXGGRBTSP,CN(C(=O)c1cc2ccccc2cc1O)C1CCCCC1,geom_drugs,True,batch7,-6.286322116851807,0.2585102915763855,1.32289457321167,2.6126785278320312,2.9445528984069824,0.976917564868927,1.0,1.0,0.8095238208770752,0.0,2.3106396198272705,0.0,0.0,2.748882293701172,0.6912117004394531,0.0,1.0,0.0,0.0,8.0,28.0,3.0,2.0,0.0,0.2103048861026764,-6.286322116851807
ATKGLOHQPDWZOR-UHFFFAOYSA-N,ATKGLOHQPDWZOR,COc1cccc(C(=O)N2CCCN(C)CC2)c1OC,geom_drugs,True,batch7,-6.924990177154541,0.274589329957962,0.3273201286792755,1.925642490386963,3.351511001586914,0.9628100395202636,1.0,1.0,0.8999999761581421,0.0,2.125926971435547,0.0,0.0307952091097831,4.514925479888916,0.0,0.0948942899703979,1.0,0.0,0.0,6.0,29.0,5.0,3.0,0.0,0.3703819811344147,-6.924990177154541
AUAIQNLWRDBYKA-UHFFFAOYSA-N,AUAIQNLWRDBYKA,COc1ccccc1CN1CCc2c([nH]c3ccccc23)C1,geom_drugs,True,batch7,-5.563892364501953,0.263000875711441,3.83729100227356,4.686972618103027,3.1146485805511475,0.998365581035614,1.0,1.0,0.5909090638160706,0.0,2.108537435531616,0.0,0.0158215370029211,5.6908135414123535,0.0,0.1492402255535125,0.9721434712409972,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1100921779870987,-5.563892364501953
AUBZSYNZVZOFKA-UHFFFAOYSA-N,AUBZSYNZVZOFKA,O=C(CS(=O)c1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,-5.766730308532715,0.2529166340827942,1.59242844581604,1.090384006500244,2.461143732070923,1.050695300102234,1.0,1.0,0.6666666865348816,0.0,2.273022174835205,0.0,0.0016122984234243,6.001261234283447,0.8530158996582031,0.0114664696156978,0.4853222072124481,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.2061377763748169,-5.766730308532715
AUCCOQYIZAFNKU-UHFFFAOYSA-N,AUCCOQYIZAFNKU,O=c1c(Cc2ccc(F)cc2)c(O)ccn1C1CCCCC1,geom_drugs,True,batch7,-6.633981227874756,0.2454926073551178,1.7301911115646362,2.8980226516723633,2.0357072353363037,1.00220787525177,1.0,1.0,0.8181818127632141,1.0,1.906156063079834,0.0,0.0,4.414369106292725,0.0124775525182485,0.0,0.6213885545730591,0.0,0.0,14.0,31.0,3.0,2.0,0.0,0.1839834004640579,-6.633981227874756
AUFZQTVQDNPYAK-UHFFFAOYSA-N,AUFZQTVQDNPYAK,Nc1cc(N2CCCCC2)c(Cl)cc1[N+](=O)[O-],geom_drugs,True,batch7,-7.596767902374268,0.3314149379730224,1.5613486766815186,1.3347110748291016,2.717897415161133,0.7876989245414734,1.0,1.0,0.8235294222831726,1.0,1.901498794555664,0.0,0.0,2.9524435997009277,0.6983607411384583,0.0,0.8068845272064209,0.0,0.0,1.0,24.0,2.0,2.0,0.082666665315628,0.145492598414421,-7.596767902374268
AUIWQWSYXKMFAV-UHFFFAOYSA-N,AUIWQWSYXKMFAV,COc1ccc(NC(=O)N2c3ccccc3C(C)=CC2(C)C)cc1,geom_drugs,True,batch7,-4.903130531311035,0.241994559764862,4.417870044708252,4.138219356536865,1.030431628227234,1.101218581199646,0.9709548354148864,0.7716982960700989,0.4583333432674408,1.0,1.8918583393096924,0.0,0.0188963320106267,4.894898891448975,0.3171365559101105,0.0387503020465374,0.4167332053184509,0.0,0.0,6.0,15.0,3.0,2.0,0.0,0.1546286195516586,-4.903130531311035
AUKQZQGGQZASMC-UHFFFAOYSA-N,AUKQZQGGQZASMC,Cc1ccc(NC(=O)Nc2cnccn2)cc1Cl,geom_drugs,True,batch7,-5.687945365905762,0.3269849419593811,3.2485296726226807,3.5511231422424316,1.2248246669769287,0.7943799495697021,0.9766618609428406,0.8333140015602112,0.6111111044883728,2.0,1.910129427909851,0.0,0.0365462712943553,4.046085834503174,0.4346004128456116,0.0437085777521133,0.366294115781784,0.0,0.0,2.0,15.0,2.0,1.0,0.0460666678845882,0.1420281529426574,-5.687945365905762
AUNGERODPATJIY-UHFFFAOYSA-N,AUNGERODPATJIY,COc1cc2c(cc1OC)C(C1(O)CCCCC1)NCC2,geom_drugs,True,batch7,-5.646284103393555,0.2914008796215057,4.427423477172852,4.722609043121338,1.518673539161682,1.0178924798965454,1.0,0.8754721879959106,0.4761904776096344,1.0,2.034123659133911,0.0,0.1050529927015304,3.672898769378662,0.6026808619499207,0.1110936179757118,1.0,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.1741223633289337,-5.646284103393555
AUQPEDZOISHTEY-UHFFFAOYSA-N,AUQPEDZOISHTEY,Cc1ccc(C(=O)NCCCc2ccccc2)s1,geom_drugs,True,batch7,-4.682912826538086,0.2861767113208771,1.124119520187378,2.686728239059448,2.672386884689331,0.8773906826972961,1.0,1.0,0.7777777910232544,0.0,2.42879056930542,0.0,0.0,1.1208186149597168,0.7645744681358337,0.0,1.0,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.1344748884439468,-4.682912826538086
AURHMYMMVWPXHT-UHFFFAOYSA-N,AURHMYMMVWPXHT,N#Cc1ccc(C(=O)NC2CCCc3ccccc32)cc1,geom_drugs,True,batch7,-5.428890228271484,0.2563219964504242,2.7004330158233643,3.831759214401245,2.178407669067383,0.9357993006706238,1.0,0.86733478307724,0.6190476417541504,1.0,2.067497491836548,0.0,0.0,3.6485486030578618,0.3434320390224457,0.0,0.7951472401618958,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1427631080150604,-5.428890228271484
AUTRCYVPINGXNU-UHFFFAOYSA-N,AUTRCYVPINGXNU,Cc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1CCO,geom_drugs,True,batch7,-6.096611976623535,0.2984566688537597,0.8098127245903015,1.4855108261108398,3.38395357131958,0.8352687954902649,1.0,1.0,0.8888888955116272,1.0,2.0852434635162354,0.0,0.0,2.564362049102783,0.908118724822998,0.0,1.0,0.0,0.0,3.0,21.0,4.0,1.0,0.0,0.0868358388543129,-6.096611976623535
AUWXNPLNRYMHCW-UHFFFAOYSA-N,AUWXNPLNRYMHCW,Cc1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1F,geom_drugs,True,batch7,-5.575634479522705,0.2340553551912307,3.4994022846221924,3.741978168487549,1.4861319065093994,0.9728171825408936,0.9397734999656676,0.7964256405830383,0.5,1.0,1.9722282886505127,0.0,0.0,4.213979721069336,0.3940279185771942,0.0,0.3233967423439026,0.0,0.0,9.0,15.0,2.0,2.0,0.0,0.1933505982160568,-5.575634479522705
AVCBYAWENWMLOY-UHFFFAOYSA-N,AVCBYAWENWMLOY,CCC(=O)Nc1sc2c(c1C(=O)N(C)C)CCCCC2,geom_drugs,True,batch7,-5.262178421020508,0.2467866837978363,1.9182409048080444,3.2519373893737793,2.313826560974121,0.9901935458183287,1.0,1.0,0.8500000238418579,1.0,1.7011587619781494,0.0,0.0,3.368585109710694,0.5000475645065308,0.0,0.7723236680030823,0.0,0.0,16.0,25.0,4.0,2.0,0.0,0.2761929035186767,-5.262178421020508
AVDNGSRUMVONBW-UHFFFAOYSA-N,AVDNGSRUMVONBW,COc1ccc(C)cc1NC(=S)Nc1ccccc1SC,geom_drugs,True,batch7,-4.9594902992248535,0.2190662622451782,4.948126316070557,4.878188610076904,1.1399272680282593,1.022050142288208,0.9409895539283752,0.7976417541503906,0.4761904776096344,2.0,1.7427592277526855,0.0,0.0,5.394575119018555,0.3007428646087646,0.0,0.3661277294158935,0.0,0.0,5.0,16.0,2.0,3.0,0.0,0.1674805432558059,-4.9594902992248535
AVPUCBWRQHYIHI-UHFFFAOYSA-N,AVPUCBWRQHYIHI,Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCSCC1,geom_drugs,True,batch7,-5.01711368560791,0.2358721792697906,3.944624185562134,5.3031721115112305,2.503359079360962,0.946666657924652,0.8866704106330872,0.7692660689353943,0.5714285969734192,0.0,2.245216131210327,0.0,0.0008059309911914,7.411306858062744,0.0,0.1357977092266082,0.3641616404056549,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1577980071306228,-5.01711368560791
AVTNSJZYFPSBAH-UHFFFAOYSA-N,AVTNSJZYFPSBAH,CC1(C)OC(=O)CC1C(=O)NCc1ccccc1,geom_drugs,True,batch7,-5.842977046966553,0.314687967300415,1.228007435798645,1.3292006254196167,2.7179055213928223,0.8382222056388855,1.0,1.0,0.8333333134651184,0.0,2.3063223361968994,0.0,0.0178221222013235,4.0968403816223145,0.0,0.0435830503702163,0.5451805591583252,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.1396582573652267,-5.842977046966553
AVVSLPIKBKSWIP-UHFFFAOYSA-N,AVVSLPIKBKSWIP,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCSC1c1ccco1,geom_drugs,True,batch7,-5.278141975402832,0.1900857836008072,5.116351127624512,6.298800468444824,2.6262240409851074,0.9641003608703612,0.7570149898529053,0.6955193281173706,0.4285714328289032,1.0,1.955759882926941,0.0,0.0007153736660256,6.893956661224365,0.0,0.0433595106005668,0.6980098485946655,0.0,0.0,1.0,11.0,1.0,0.0,0.0,0.2313280254602432,-5.278141975402832
AWCCTJKDYNANCQ-UHFFFAOYSA-N,AWCCTJKDYNANCQ,COCc1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)n1,geom_drugs,True,batch7,-5.876247882843018,0.2992620170116424,2.5262084007263184,3.755887746810913,2.3267159461975098,0.8261792063713074,0.9688716530799866,0.845880389213562,0.6499999761581421,1.0,1.857445478439331,0.0,0.0063927737064659,1.7623831033706665,0.5881348848342896,0.0107172420248389,0.8115724325180054,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.201024442911148,-5.876247882843018
AWIISZGNLGRGGZ-FMIVXFBMSA-N,AWIISZGNLGRGGZ,CC(Cc1ccccc1)N/C=C1\CC(=O)NC1=O,geom_drugs,True,batch7,-4.505041599273682,0.2953917980194092,3.670916557312012,3.8747072219848633,1.0927586555480957,0.8292472958564758,0.9327452182769777,0.6460495591163635,0.6111111044883728,0.0,2.2298920154571533,0.0,0.0,2.416839122772217,0.0,0.0,0.7623434066772461,0.0,0.0,5.0,12.0,4.0,1.0,0.0,0.1449356377124786,-4.505041599273682
AWJHWSSZGNOADY-UHFFFAOYSA-N,AWJHWSSZGNOADY,CC(=O)NCc1nc2ccccc2n1Cc1ccccc1F,geom_drugs,True,batch7,-5.8473029136657715,0.2518754303455353,3.584946870803833,4.540166854858398,1.9155439138412476,0.9564731121063232,1.0,1.0,0.5909090638160706,1.0,1.9859042167663576,0.0,0.0,7.090310573577881,0.0732956752181053,0.0,0.5409744381904602,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.2280972301959991,-5.8473029136657715
AWUQSEUMFGWOOV-UHFFFAOYSA-N,AWUQSEUMFGWOOV,Cc1ccc(NC(=O)C2CC2c2ccccc2)cc1,geom_drugs,True,batch7,-4.9740891456604,0.2740486860275268,3.3015785217285156,4.376507759094238,2.1224613189697266,0.8822652101516724,1.0,0.94516521692276,0.6315789222717285,1.0,2.076060056686402,0.0,0.0,4.659269332885742,0.2469424605369568,0.0,0.5435059070587158,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1350147724151611,-4.9740891456604
AWUURLGCZLZSBC-UHFFFAOYSA-N,AWUURLGCZLZSBC,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(C)cc2)S1,geom_drugs,True,batch7,-5.488357067108154,0.2649136483669281,3.9640259742736816,3.3771400451660156,2.2322323322296143,0.941792130470276,1.0,0.8714034557342529,0.550000011920929,0.0,2.217564344406128,0.0,0.0,5.317362308502197,0.4307534098625183,0.0,0.1841831356287002,0.0,0.0,6.0,17.0,1.0,1.0,0.0059000002220273,0.2867016196250915,-5.488357067108154
AWVYJNXLDXXMLX-UHFFFAOYSA-N,AWVYJNXLDXXMLX,COc1ccc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)cc1O,geom_drugs,True,batch7,-4.990744590759277,0.2400061041116714,4.421301364898682,4.988730430603027,1.2964197397232056,1.2840429544448853,1.0,0.9970521926879884,0.3928571343421936,1.0,2.0150485038757324,0.0,0.0,6.908456802368164,0.0,0.0,1.0,0.0,0.0,8.0,20.0,1.0,2.0,0.0,0.675968587398529,-4.990744590759277
AXBONUKITUAQNP-UHFFFAOYSA-N,AXBONUKITUAQNP,NC(=O)NCC(c1ccccc1)C1CCCCC1,geom_drugs,True,batch7,-5.324545383453369,0.2392714768648147,4.14390230178833,4.592038154602051,1.423123121261597,0.8968028426170349,0.8714034557342529,0.8714034557342529,0.5,1.0,1.7791669368743896,0.0,0.0070693050511181,5.865224838256836,0.5099803805351257,0.0417465902864933,0.3743312954902649,0.0,0.0,4.0,17.0,0.0,2.0,0.0,0.1454272717237472,-5.324545383453369
AXFUEEARSJFJTJ-DTQAZKPQSA-N,AXFUEEARSJFJTJ,CC1CCC/C(=N\NC(=O)Nc2ccccc2)C1,geom_drugs,True,batch7,-5.729007720947266,0.2888463139533996,3.5241730213165283,4.006083965301514,1.957841753959656,0.8610179424285889,1.0,0.9014156460762024,0.6666666865348816,1.0,1.992664098739624,0.0,0.0107578691095113,4.865505695343018,0.2687573730945587,0.0430456921458244,1.0,0.0,0.0,6.0,20.0,4.0,1.0,0.0,0.1474563628435135,-5.729007720947266
AYBDOVILQMBYFN-UHFFFAOYSA-N,AYBDOVILQMBYFN,Cc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1Cl,geom_drugs,True,batch7,-7.50488805770874,0.280672937631607,0.1742982268333435,1.8321465253829956,3.337104320526123,0.9101648926734924,1.0,1.0,0.9047619104385376,0.0,2.2214412689208984,0.0,0.015757318586111,2.09932541847229,0.2290260344743728,0.0426626242697238,0.8010265231132507,0.0,0.0,5.0,18.0,5.0,1.0,0.1080000028014183,0.1676393300294876,-7.50488805770874
AYBUIDFLNONILH-UHFFFAOYSA-N,AYBUIDFLNONILH,CSc1ccc(C#N)cc1NC(=O)c1cccc(Cl)c1,geom_drugs,True,batch7,-5.626064300537109,0.2246324121952057,4.601455211639404,5.019667625427246,1.799910545349121,0.9155555367469788,0.85101318359375,0.7076653242111206,0.5,1.0,2.0128185749053955,0.0,0.0,4.351377487182617,0.3325314819812774,0.0,0.8762680888175964,0.0,0.0,3.0,11.0,2.0,1.0,0.0,0.1823651492595672,-5.626064300537109
AYHYMKAVEUCJDE-UHFFFAOYSA-N,AYHYMKAVEUCJDE,CC1=C(C(=O)N2CCOCC2)C(c2c(C)cc(C)cc2C)NC(=S)N1,geom_drugs,True,batch7,-3.2318789958953857,0.1396332681179046,6.585745334625244,6.992667198181152,1.054775953292847,1.1955841779708862,0.598231315612793,0.598231315612793,0.2399999946355819,1.0,1.8603602647781372,0.0,0.0,7.721274375915527,0.2896222174167633,0.0,0.5243841409683228,0.0,0.0,1.0,12.0,0.0,0.0,0.0,0.2003001421689987,-3.2318789958953857
AYJIUOZKKTUKKD-UHFFFAOYSA-N,AYJIUOZKKTUKKD,CCOC(=O)c1cnn(-c2ccccc2)c1N,geom_drugs,True,batch7,-5.358349800109863,0.3834258913993835,1.0583951473236084,2.6569814682006836,2.8079824447631836,0.7534623742103577,1.0,0.9670400023460388,0.9411764740943908,0.0,2.3335936069488525,0.0,0.0331539846956729,4.347434997558594,0.3419521152973175,0.0460770316421985,0.7881504893302917,0.0,0.0,7.0,17.0,5.0,2.0,0.1689999997615814,0.1660203039646148,-5.358349800109863
AYQGEUWIHHLBQF-UHFFFAOYSA-N,AYQGEUWIHHLBQF,Cn1cc(C(=O)NCCO)c(=O)c2ccccc21,geom_drugs,True,batch7,-5.384032249450684,0.3411963582038879,2.584592819213867,3.884912014007568,2.279155731201172,0.7879856824874878,1.0,0.8195165395736694,0.7777777910232544,0.0,2.1291608810424805,0.0,0.0,1.846229910850525,0.266907274723053,0.0,0.7200672030448914,0.0,0.0,2.0,15.0,5.0,3.0,0.1888333261013031,0.170595571398735,-5.384032249450684
AYYZBKVHEDPSCQ-UHFFFAOYSA-N,AYYZBKVHEDPSCQ,O=C(CSc1ccc(Cl)cc1)NC1CCCC1,geom_drugs,True,batch7,-5.769108772277832,0.2959809601306915,1.058222770690918,1.2050896883010864,2.557655096054077,0.8572043180465698,1.0,0.9192217588424684,0.7647058963775635,0.0,2.297969341278076,0.0,0.0,1.49782133102417,0.7130317091941833,0.0,1.0,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1442841440439224,-5.769108772277832
AZCCWDFYKJVUIM-UHFFFAOYSA-N,AZCCWDFYKJVUIM,Cc1cc(SCC(=O)c2ccccc2)nc(=O)[nH]1,geom_drugs,True,batch7,-6.255613327026367,0.3441459834575653,0.9260061383247375,1.5002248287200928,3.0772459506988525,0.8112401366233826,1.0,0.9670400023460388,0.8888888955116272,0.0,2.2227437496185303,0.0,0.0443335883319377,3.411306619644165,0.3780922889709472,0.0448312386870384,0.681107223033905,0.0,0.0,5.0,17.0,4.0,1.0,0.0469999983906745,0.1226124539971351,-6.255613327026367
AZFLJNIPTRTECV-FUMNGEBKSA-N,AZFLJNIPTRTECV,C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N,geom_drugs,True,batch7,-4.795049667358398,0.2326816320419311,5.778663635253906,6.7022929191589355,1.9006935358047483,1.090723991394043,0.9669330716133118,0.8235852122306824,0.4347825944423675,1.0,1.9436628818511963,0.0,0.0,3.2189338207244873,0.5954325795173645,0.0,1.0,0.0,0.0,2.0,17.0,2.0,1.0,0.0121111115440726,0.1798025369644165,-4.795049667358398
AZFZAEBJIXXMAZ-UHFFFAOYSA-O,AZFZAEBJIXXMAZ,N=C([NH3+])CCCOc1ccccc1-c1ccccc1,geom_drugs,True,batch7,-2.0033154487609863,0.3018614947795868,3.1691932678222656,2.5067663192749023,1.1502455472946167,0.9048315286636353,1.0,0.7976417541503906,0.5789473652839661,1.0,1.9753997325897217,0.0,0.0811029076576232,3.6260416507720943,0.0,0.1697359383106231,0.6713266372680664,0.0,0.0,1.0,16.0,3.0,1.0,0.0120000001043081,0.3599830269813537,-2.0033154487609863
AZGZTHFXQSREDM-UHFFFAOYSA-N,AZGZTHFXQSREDM,O=C(c1cccs1)N1C2CCC1CC(O)(c1cccnc1)C2,geom_drugs,True,batch7,-5.6867570877075195,0.2457980960607528,3.787559747695923,5.070621967315674,2.4747214317321777,0.9991684556007384,1.0,1.0,0.5909090638160706,1.0,2.0360186100006104,0.0,0.0,7.059800624847412,0.0,0.0,0.2197491824626922,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1469798386096954,-5.6867570877075195
AZJZMZRBZPTQOO-UHFFFAOYSA-N,AZJZMZRBZPTQOO,CC(C)NC(=O)c1[nH]nc2c1CCc1ccccc1-2,geom_drugs,True,batch7,-6.453397750854492,0.2744753658771515,0.9206995964050292,1.7230700254440308,2.7630951404571533,0.8601003289222717,1.0,1.0,0.8947368264198303,2.0,2.0001230239868164,0.0,0.0,2.420982360839844,0.6700029373168945,0.0,0.7664497494697571,1.0,0.3461475670337677,8.0,20.0,4.0,1.0,0.0,0.1904474347829818,-6.453397750854492
AZPJXONNBLOZFE-UHFFFAOYSA-N,AZPJXONNBLOZFE,Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1,geom_drugs,True,batch7,-4.729773998260498,0.2842495441436767,3.8781797885894775,5.166392803192139,2.2909927368164062,0.8241433501243591,0.9150460958480836,0.7716982960700989,0.5263158082962036,1.0,2.0652101039886475,0.0,0.0,4.992140293121338,0.2529422044754028,0.0,0.6398869752883911,0.0,0.0,4.0,15.0,2.0,0.0,0.0533333346247673,0.1490898132324218,-4.729773998260498
AZSMKIIOFLZAOU-UHFFFAOYSA-O,AZSMKIIOFLZAOU,COc1ccc(C([NH3+])CCc2ccco2)cc1,geom_drugs,True,batch7,-5.7765302658081055,0.3626690208911896,2.7824015617370605,1.8701575994491575,1.8526031970977783,0.8118135929107666,1.0,0.9232904314994812,0.6470588445663452,1.0,2.0613648891448975,0.0,0.1086046323180198,4.3911662101745605,0.331524521112442,0.1548463702201843,0.3736367523670196,0.0,0.0,5.0,19.0,2.0,3.0,0.0,0.1577749103307724,-5.7765302658081055
AZYDQCGCBQYFSE-UHFFFAOYSA-N,AZYDQCGCBQYFSE,CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1,geom_drugs,True,batch7,-5.069809436798096,0.2556686103343963,3.108180284500122,2.1371371746063232,1.756840705871582,0.9182795882225036,0.9384523034095764,0.6460495591163635,0.5789473652839661,0.0,2.2282049655914307,0.0,0.0,2.1404287815093994,0.605647087097168,0.0,0.2294043451547622,1.0,0.4844822883605957,6.0,12.0,3.0,1.0,0.0,0.1444258540868759,-5.069809436798096
AZYYTGPPGUBKMK-UHFFFAOYSA-O,AZYYTGPPGUBKMK,c1ccc(SCCN2CC[NH+](c3ccccc3)CC2)cc1,geom_drugs,True,batch7,-5.388467311859131,0.2877231538295746,2.5019397735595703,3.2137749195098877,1.8209108114242551,1.04725444316864,1.0,1.0,0.6190476417541504,0.0,2.237724781036377,0.0,0.0786140486598014,4.251125812530518,0.3385413885116577,0.1036237701773643,0.6679642796516418,0.0,0.0,6.0,26.0,2.0,1.0,0.0,0.1705348491668701,-5.388467311859131
BAASLYUZRXOHEG-UHFFFAOYSA-N,BAASLYUZRXOHEG,O=C(c1ccc(Cl)cc1)C1CCCN(Cc2ccc3ncccc3c2)C1,geom_drugs,True,batch7,-5.7761077880859375,0.2995366156101227,3.7432167530059814,3.2089948654174805,3.337747097015381,1.189763426780701,1.0,1.0,0.5384615659713745,0.0,2.305619239807129,0.0,0.109885960817337,2.3247807025909424,0.8591941595077515,0.133079320192337,1.0,1.0,0.3984910845756531,11.0,21.0,2.0,1.0,0.0,0.1450438350439071,-5.7761077880859375
BAEHHTPDWVEYIS-UHFFFAOYSA-N,BAEHHTPDWVEYIS,Cc1cc(C)cc(NC(=O)CCn2ccnc2C)c1,geom_drugs,True,batch7,-5.284144401550293,0.3400420248508453,1.2186976671218872,2.7295336723327637,2.8227367401123047,0.9019641280174256,1.0,1.0,0.7894737124443054,1.0,1.706295132637024,0.0,0.1637263894081115,2.521248579025269,0.965853214263916,0.1837125867605209,0.5642507672309875,1.0,0.8442586660385132,14.0,21.0,4.0,1.0,0.0,0.1375442743301391,-5.284144401550293
BAGDMMOWNQRIGO-VGOFMYFVSA-N,BAGDMMOWNQRIGO,O=C(N/N=C/c1ccc(Br)s1)c1cccnc1,geom_drugs,True,batch7,-5.151059150695801,0.3445551693439483,1.2826552391052246,2.4400594234466553,3.31192684173584,0.7791827917098999,0.986270546913147,0.6938678622245789,0.7058823704719543,0.0,2.238696813583374,0.0,0.0,3.736186981201172,0.0,0.0,0.7207121849060059,0.0,0.0,0.0,11.0,3.0,0.0,0.0,0.130288764834404,-5.151059150695801
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BAUVDQRPCWSSGF-UHFFFAOYSA-N,BAUVDQRPCWSSGF,C=CC(=O)NCc1ccc(-c2csnn2)cc1,geom_drugs,True,batch7,-5.089527130126953,0.3539893329143524,0.5732064843177795,1.5929638147354126,3.26181697845459,0.7715555429458618,1.0,1.0,0.8235294222831726,0.0,2.342789888381958,0.0,0.0,3.9294373989105225,0.3265810906887054,0.0,0.474528819322586,0.0,0.0,1.0,19.0,3.0,0.0,0.0,0.1305368691682815,-5.089527130126953
BAWAPMYFJGDHHF-UHFFFAOYSA-N,BAWAPMYFJGDHHF,CCC1(NC(C)=O)CC2CC1CC2NC(C)=O,geom_drugs,True,batch7,-5.744904041290283,0.2867843210697174,3.22944974899292,2.802154302597046,2.2645814418792725,0.8556845784187317,1.0,1.0,0.7058823704719543,1.0,1.749935507774353,0.0,0.0,2.533001184463501,0.0,0.0,0.736634373664856,0.0,0.0,15.0,24.0,2.0,2.0,0.0,0.2729890942573547,-5.744904041290283
BAZKWMOLZNROLR-UHFFFAOYSA-N,BAZKWMOLZNROLR,CCn1c(N2CCN(C(=S)NC)CC2)nc2ccccc21,geom_drugs,True,batch7,-7.105729579925537,0.2574819326400757,0.3455010652542114,1.5354952812194824,3.086059331893921,1.0072544813156128,1.0,1.0,0.8095238208770752,1.0,1.953957438468933,0.0,0.0277021713554859,1.7541141510009766,0.3992502391338348,0.0467192977666854,1.0,0.0,0.0,9.0,27.0,4.0,2.0,0.0,0.220884308218956,-7.105729579925537
BAZQSVUCSRDRHC-UHFFFAOYSA-N,BAZQSVUCSRDRHC,O=C(Cn1nc(C(F)(F)F)c2c1CCC2)NC1CCCCC1,geom_drugs,True,batch7,-5.052600860595703,0.2573723196983337,3.1052870750427246,4.396020889282227,2.689814329147339,0.9854336977005004,1.0,1.0,0.5909090638160706,0.0,2.217724084854126,0.0,1.1930575055885129e-05,8.187396049499512,0.0,0.0119774537160992,0.1389169692993164,0.0,0.0,10.0,23.0,4.0,0.0,0.0,0.2011798620223999,-5.052600860595703
BBGRRZHUVITJLE-UHFFFAOYSA-N,BBGRRZHUVITJLE,CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N,geom_drugs,True,batch7,-4.882038593292236,0.3058085143566131,3.322788715362549,4.290219306945801,1.802619695663452,0.8370752930641174,1.0,0.6460495591163635,0.6666666865348816,1.0,1.961248755455017,0.0,0.0187773779034614,2.2440714836120605,0.0,0.047193206846714,0.6741997599601746,0.0,0.0,2.0,12.0,4.0,2.0,0.0,0.3213590681552887,-4.882038593292236
BBOGVVJGROGHRN-SAPNQHFASA-N,BBOGVVJGROGHRN,CC1CN(C)C(C)C/C1=N\OC(=O)c1ccc(F)cc1,geom_drugs,True,batch7,-5.889711856842041,0.2988534569740295,1.2629324197769165,1.3180527687072754,2.860074758529663,0.9305519461631776,1.0,1.0,0.800000011920929,0.0,2.187190294265747,0.0,0.0693614333868026,2.4116320610046387,0.5557957291603088,0.0810213014483451,0.7118939161300659,0.0,0.0,6.0,22.0,3.0,1.0,0.0,0.2215659469366073,-5.889711856842041
BBQCLBDJNNZJKE-INIZCTEOSA-N,BBQCLBDJNNZJKE,CC(=O)C1=C(C)N(CC2CC2)C(=O)N[C@H]1c1ccccc1,geom_drugs,True,batch7,-5.724828243255615,0.2765766978263855,2.8727240562438965,3.980581045150757,1.978303074836731,0.9778351187705994,1.0,1.0,0.6666666865348816,0.0,2.1482033729553223,0.0,0.0404363572597503,3.5466244220733643,0.3121269047260284,0.0416693724691867,0.8474238514900208,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.2523010969161987,-5.724828243255615
BBVMRYLCSDWAKO-UHFFFAOYSA-N,BBVMRYLCSDWAKO,Oc1ccc2ccccc2c1CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch7,-6.7827558517456055,0.2638098001480102,2.8513171672821045,2.6772890090942383,2.785776853561402,1.09568452835083,1.0,1.0,0.5416666865348816,1.0,1.668647050857544,0.0,0.051020298153162,3.487982273101806,0.2989470362663269,0.1041783392429351,0.3255580961704254,0.0,0.0,8.0,26.0,2.0,3.0,0.0,0.1410350650548935,-6.7827558517456055
BCBLXSKQLIKFBM-UHFFFAOYSA-N,BCBLXSKQLIKFBM,O=S(=O)(NC1CCCCCC1)c1ccc(Br)s1,geom_drugs,True,batch7,-5.090601444244385,0.2723766565322876,3.269676685333252,2.759711742401123,2.32688570022583,0.886250913143158,1.0,0.8535974025726318,0.5882353186607361,1.0,1.8820441961288452,0.0,0.0,3.9157323837280273,0.6677116751670837,0.0,0.742416262626648,0.0,0.0,12.0,20.0,2.0,0.0,0.0,0.1459902375936508,-5.090601444244385
BCDMKALJBZKBFC-UHFFFAOYSA-N,BCDMKALJBZKBFC,CCNC(=O)CSc1nc(-c2ccc(F)cc2)cs1,geom_drugs,True,batch7,-5.261685848236084,0.2829950749874115,1.7568137645721436,3.368624448776245,2.562706708908081,0.8847598433494568,1.0,0.7676295638084412,0.7368420958518982,0.0,2.348668336868286,0.0,0.0,1.6670693159103394,0.7197651863098145,0.0,0.940756380558014,1.0,0.4107446670532226,4.0,13.0,3.0,1.0,0.0,0.1817619651556015,-5.261685848236084
BCQGFIVKFZUFNZ-UHFFFAOYSA-N,BCQGFIVKFZUFNZ,CC1(C)N=C(C(=O)c2ccccc2)N(O)C1(C)O,geom_drugs,True,batch7,-7.192349910736084,0.3462999165058136,1.5948556661605835,3.1427931785583496,2.4541521072387695,0.8179211616516113,1.0,1.0,0.9444444179534912,2.0,1.8248558044433592,0.0,0.1037423834204673,3.2147507667541504,0.5496298670768738,0.1037480309605598,1.0,0.0,0.0,4.0,19.0,5.0,2.0,0.218833327293396,0.1647233963012695,-7.192349910736084
BCRJGHBBWYQALY-UHFFFAOYSA-N,BCRJGHBBWYQALY,CCOc1ccc2nc(NC(=S)N(C)C)sc2c1,geom_drugs,True,batch7,-5.814017295837402,0.2900755405426025,0.54367995262146,1.9824645519256592,3.0092852115631104,0.8689605593681335,1.0,0.6679243445396423,0.7777777910232544,0.0,2.224061965942383,0.0,0.0,2.1243529319763184,0.1493515819311142,0.0,0.9268503189086914,0.0,0.0,1.0,11.0,4.0,2.0,0.0,0.1757488697767257,-5.814017295837402
BCUDSADGAFNFMY-UHFFFAOYSA-N,BCUDSADGAFNFMY,CCCN(Cc1ccccc1)C(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-4.962279319763184,0.239631712436676,4.45385217666626,5.794887542724609,2.421880006790161,1.1051182746887207,0.9471169710159302,0.7721186280250549,0.5,0.0,2.187079668045044,0.0,0.0048062317073345,2.6405491828918457,0.0,0.010394811630249,0.7622367739677429,0.0,0.0,3.0,14.0,1.0,0.0,0.0,0.2022890746593475,-4.962279319763184
BCZPULZQYMXJKH-UHFFFAOYSA-O,BCZPULZQYMXJKH,CC(C[NH+]1CCCC1)OC(=O)Cc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.503444671630859,0.2949615716934204,0.8136060237884521,2.218977928161621,2.9788451194763184,0.9482150673866272,1.0,1.0,0.7894737124443054,0.0,2.2764925956726074,0.0,0.0698815733194351,3.752564668655395,0.3447970747947693,0.0754246339201927,0.4607166945934295,0.0,0.0,3.0,24.0,3.0,2.0,0.0,0.1211559027433395,-5.503444671630859
BDGOUCVQKISTTA-UHFFFAOYSA-N,BDGOUCVQKISTTA,CNC(=S)/N=C/NOCc1c(Cl)cccc1Cl,geom_drugs,True,batch7,-6.232773303985596,0.2977232933044433,1.7883886098861694,3.006103992462158,3.324930191040039,0.8364731073379517,1.0,0.92087322473526,0.7647058963775635,1.0,1.9625701904296875,0.0,0.0,6.697489261627197,0.0,0.0,0.4536251723766327,0.0,0.0,8.0,16.0,3.0,1.0,0.0,0.2527604699134826,-6.232773303985596
BDNDGNDZLAETQW-UHFFFAOYSA-N,BDNDGNDZLAETQW,CCN1CCN(c2nc3c(c(=O)[nH]2)CCC3)CC1,geom_drugs,True,batch7,-7.176527976989746,0.3127827942371368,2.4439029693603516,1.856007099151611,2.935889720916748,0.8498638272285461,1.0,0.8973469734191895,0.7222222089767456,0.0,2.2524003982543945,0.0,0.0285263061523437,5.6678466796875,0.6818065047264099,0.1307639181613922,0.411218523979187,0.0,0.0,9.0,17.0,4.0,2.0,0.0,0.1269678920507431,-7.176527976989746
BDRZSNNCYGMGSZ-UHFFFAOYSA-N,BDRZSNNCYGMGSZ,O=C(NCc1csc(-c2cccs2)n1)C1CCC1,geom_drugs,True,batch7,-5.65055513381958,0.2491436749696731,3.615773916244507,2.64839243888855,2.5298781394958496,0.8591541051864624,0.8567202091217041,0.6201061010360718,0.5555555820465088,1.0,2.041811466217041,0.0,0.0,5.711833477020264,0.6683492064476013,0.0,0.6488297581672668,0.0,0.0,3.0,10.0,1.0,1.0,0.0,0.1674974709749221,-5.65055513381958
BDSANOHVUHWEGG-UHFFFAOYSA-N,BDSANOHVUHWEGG,Cc1cccc(OC(C)C(=O)Nc2nccs2)c1,geom_drugs,True,batch7,-5.210951328277588,0.2993722856044769,1.339622139930725,2.6594009399414062,2.5654497146606445,0.8337777853012085,1.0,1.0,0.7777777910232544,1.0,2.0883305072784424,0.0,0.0,3.122807502746582,0.5314452648162842,0.0,0.8100494742393494,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.1456541866064071,-5.210951328277588
BEBBPHXBUJEGFH-MHWRWJLKSA-N,BEBBPHXBUJEGFH,Cc1ccsc1/C=N/NC(=S)NCc1ccccc1,geom_drugs,True,batch7,-5.684337615966797,0.2487860769033432,3.571959972381592,3.706235885620117,1.2026333808898926,0.9225806593894958,0.9959261417388916,0.6719930768013,0.5789473652839661,2.0,1.9552234411239624,0.0,0.0,4.776759624481201,0.0,0.0,0.5258327126502991,0.0,0.0,7.0,12.0,3.0,1.0,0.0,0.250271201133728,-5.684337615966797
BECFASHDCFROAT-UHFFFAOYSA-N,BECFASHDCFROAT,CCn1c(NC(=O)C2CCCCC2)nc2ccccc21,geom_drugs,True,batch7,-5.673603534698486,0.2443140745162964,3.953779697418213,3.531972169876098,2.448244094848633,0.9402437210083008,0.956185221672058,0.7457547783851624,0.550000011920929,1.0,2.0720226764678955,0.0,0.0,5.408797264099121,0.447300374507904,0.0,0.2499562054872512,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.1810149699449539,-5.673603534698486
BEIYIWAQRFQNKM-UHFFFAOYSA-N,BEIYIWAQRFQNKM,COc1cc(Br)c(CC(=O)NC2CC2)cc1OC,geom_drugs,True,batch7,-6.19354248046875,0.2852641940116882,1.725703477859497,1.114973783493042,2.569056749343872,0.8794552087783813,1.0,1.0,0.7777777910232544,0.0,2.1836559772491455,0.0,0.0,2.259263038635254,0.0432948768138885,0.0,0.7284878492355347,0.0,0.0,4.0,21.0,2.0,3.0,0.0,0.1475116908550262,-6.19354248046875
BEKVHUVQYHRSBZ-UHFFFAOYSA-N,BEKVHUVQYHRSBZ,Cc1ccccc1NC(=O)CSc1cn[nH]n1,geom_drugs,True,batch7,-6.092224597930908,0.3341030180454254,2.377387523651123,1.8388434648513792,2.0827462673187256,0.771412193775177,1.0,0.94516521692276,0.7647058963775635,2.0,1.8422999382019043,0.0,0.0,2.558349132537842,0.4997493028640747,0.0,0.5932632088661194,0.0,0.0,5.0,18.0,3.0,1.0,0.1067000031471252,0.4004040062427521,-6.092224597930908
BESPFRYHFMIDRL-UHFFFAOYSA-N,BESPFRYHFMIDRL,CCCCn1c(NCc2cccs2)nc2ccccc21,geom_drugs,True,batch7,-4.555703639984131,0.2601265907287597,3.8026785850524902,4.195587158203125,1.485710620880127,0.957706093788147,0.9699826836586,0.6719930768013,0.550000011920929,1.0,1.811298131942749,0.0,0.0355235636234283,4.272547245025635,0.3526594042778015,0.047360360622406,0.7217179536819458,0.0,0.0,7.0,13.0,3.0,0.0,0.0,0.1351324766874313,-4.555703639984131
BEZYNOQAXDYYLC-UHFFFAOYSA-N,BEZYNOQAXDYYLC,Nc1ccc(C2(c3ccc(N)cc3)CN3CCC2CC3)cc1,geom_drugs,True,batch7,-4.752995491027832,0.2305583655834198,4.510593891143799,4.869015693664551,1.5241284370422363,1.031455159187317,0.885080873966217,0.7716982960700989,0.409090906381607,0.0,2.3480470180511475,0.0,0.0135404402390122,6.2992353439331055,0.4741288721561432,0.149455040693283,0.9596094489097596,0.0,0.0,3.0,15.0,1.0,2.0,0.0,0.1184138283133506,-4.752995491027832
BFHPXDAMHIQHAA-UHFFFAOYSA-N,BFHPXDAMHIQHAA,COc1cccc(C(C)NC(=O)c2c(F)cccc2Cl)c1,geom_drugs,True,batch7,-5.460979461669922,0.2522691190242767,3.76660680770874,3.393561363220215,0.8326181769371033,0.954408586025238,1.0,0.9970521926879884,0.5714285969734192,1.0,1.9042627811431885,0.0,0.0,4.779986381530762,0.506734311580658,0.0,0.5474541187286377,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.1308607459068298,-5.460979461669922
BFJWEJHPELWPGR-UHFFFAOYSA-N,BFJWEJHPELWPGR,CC1(c2ccc([N+](=O)[O-])cc2)Nc2ccccc2S1,geom_drugs,True,batch7,-6.443249225616455,0.3080020248889923,1.0100892782211304,1.6440861225128174,3.3372111320495605,0.8360143303871155,1.0,1.0,0.8421052694320679,0.0,2.328236818313598,0.0,0.0,3.851729393005371,0.5410841703414917,0.0,0.63690584897995,0.0,0.0,4.0,24.0,1.0,1.0,0.0,0.2206663489341735,-6.443249225616455
BFKLIJVOUGLFHG-UHFFFAOYSA-N,BFKLIJVOUGLFHG,CCOC(=O)Nc1ccc2ncn(C)c(=O)c2c1,geom_drugs,True,batch7,-6.658522605895996,0.3551056385040283,3.0701308250427246,2.245750188827514,2.3683483600616455,0.7792401313781738,1.0,0.8454599976539612,0.6666666865348816,0.0,2.1518266201019287,0.0,0.0159175042062997,5.254398822784424,0.7241130471229553,0.0457210205495357,0.4137814342975616,0.0,0.0,2.0,16.0,3.0,2.0,0.1101666688919067,0.1859432607889175,-6.658522605895996
BFPJQVIFJLYTAC-UHFFFAOYSA-N,BFPJQVIFJLYTAC,S=C(NCC1(c2ccccc2)CCCC1)Nc1ccccc1,geom_drugs,True,batch7,-5.127527236938477,0.2415293604135513,4.719304084777832,5.44948148727417,2.635807514190674,1.0683010816574097,1.0,1.0,0.5454545617103577,1.0,1.6765600442886353,0.0,0.0,6.617570400238037,0.21445032954216,0.0,0.1250441074371338,0.0,0.0,4.0,23.0,0.0,2.0,0.0,0.1774931252002716,-5.127527236938477
BFPVDDRKYXLAJE-UHFFFAOYSA-N,BFPVDDRKYXLAJE,Cc1nc2ccccc2n1CCC(=O)Nc1cccc(F)c1,geom_drugs,True,batch7,-6.344471454620361,0.2416612356901168,3.7260453701019287,4.709212303161621,3.1277923583984375,0.957620084285736,1.0,1.0,0.5454545617103577,2.0,1.7834559679031372,0.0,0.0,6.043546676635742,0.1085208728909492,0.0,0.5836834907531738,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1432662159204483,-6.344471454620361
BFTLMMDYORWBLZ-UHFFFAOYSA-N,BFTLMMDYORWBLZ,CCNC(=S)N1CCC(n2cnc3ccccc32)CC1,geom_drugs,True,batch7,-6.95066499710083,0.2605003714561462,2.131422519683838,1.576198697090149,2.0894970893859863,0.9641577005386353,1.0,1.0,0.800000011920929,0.0,2.129738092422486,0.0,0.0,4.726149559020996,0.6502121090888977,0.0,0.3414015173912048,0.0,0.0,10.0,26.0,3.0,3.0,0.0,0.1123818233609199,-6.95066499710083
BGPIMMINNAGTHL-UHFFFAOYSA-N,BGPIMMINNAGTHL,Clc1ccc(CNC23CN4CN(CN(C4)C2)C3)c(Cl)c1,geom_drugs,True,batch7,-6.749391555786133,0.3205097317695617,1.6329914331436155,1.3282874822616575,2.6774258613586426,0.9503082633018494,1.0,1.0,0.8500000238418579,1.0,2.0785200595855713,0.0,0.1498376131057739,3.266881942749023,0.9596797823905944,0.1500052660703659,0.6792148351669312,1.0,0.9917165637016296,12.0,25.0,3.0,2.0,0.0,0.1827553957700729,-6.749391555786133
BGQNBLMMKFQELK-UHFFFAOYSA-N,BGQNBLMMKFQELK,O=C(CCC1CCCCC1)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch7,-4.7725725173950195,0.2506150305271148,3.363954544067383,4.710931301116943,2.409332275390625,1.1101934909820557,1.0,1.0,0.52173912525177,0.0,2.32586932182312,0.0,0.0,4.058560371398926,0.1841068565845489,0.0,0.1702081710100174,0.0,0.0,7.0,25.0,2.0,0.0,0.0,0.2064203768968582,-4.7725725173950195
BGTNKZSKVGNTLI-UHFFFAOYSA-N,BGTNKZSKVGNTLI,O=C(CSc1cccc(C(F)(F)F)c1)NC(=O)c1ccccc1,geom_drugs,True,batch7,-5.072179794311523,0.2616328299045563,1.4354629516601562,3.0189225673675537,2.2559564113616943,0.985749125480652,1.0,0.8932783007621765,0.6086956262588501,0.0,2.2268123626708984,0.0,0.0095680058002471,4.119060039520264,0.6823868155479431,0.0118176313117146,0.4606952667236328,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1863982230424881,-5.072179794311523
BGXNYKXTRJGWPP-UHFFFAOYSA-N,BGXNYKXTRJGWPP,CC1N(C)c2cc(NC(=O)c3ccco3)ccc2C1(C)C,geom_drugs,True,batch7,-4.68372917175293,0.2594326436519623,2.8634068965911865,3.74505352973938,2.0214805603027344,0.9707239866256714,1.0,0.9410965442657472,0.6666666865348816,0.0,2.3449599742889404,0.0,0.0,1.4180103540420532,0.579766571521759,0.0,1.0,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.0867343842983245,-4.68372917175293
BHJSQVIKIJQVTA-UHFFFAOYSA-N,BHJSQVIKIJQVTA,Cc1ccc(NC(NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch7,-4.771219730377197,0.233016163110733,4.123828411102295,5.210542678833008,2.7892448902130127,1.029677391052246,0.9588425755500792,0.8714034557342529,0.4761904776096344,1.0,1.9487262964248655,0.0,0.0,6.742365837097168,0.0,0.0,0.4873250722885132,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.1798101812601089,-4.771219730377197
BHMWVTLYVRUVCR-UHFFFAOYSA-N,BHMWVTLYVRUVCR,CCc1nc2ccccc2c(C(=O)Nc2cc(C)ccc2C)c1C,geom_drugs,True,batch7,-5.236639022827148,0.2406630516052246,4.656289577484131,3.951181650161743,-0.0650864616036415,1.106867432594299,1.0,0.9232904314994812,0.4583333432674408,1.0,1.8265948295593264,0.0,0.0,4.447457313537598,0.3977663218975067,0.0,0.1890119314193725,0.0,0.0,9.0,19.0,2.0,1.0,0.0,0.1173989027738571,-5.236639022827148
BHOOPQZQRVONAL-UHFFFAOYSA-N,BHOOPQZQRVONAL,Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1,geom_drugs,True,batch7,-5.278061389923096,0.3124966621398926,0.5274271368980408,2.085772752761841,3.071221113204956,0.8287885189056396,1.0,0.9192217588424684,0.8333333134651184,0.0,2.288607597351074,0.0,0.0,1.405453324317932,0.5933764576911926,0.0,0.886455774307251,0.0,0.0,4.0,17.0,4.0,0.0,0.0,0.2107598930597305,-5.278061389923096
BHPUCSXYFCWZKO-UHFFFAOYSA-O,BHPUCSXYFCWZKO,c1ccc2c(OCCC[NH+]3CCCCCC3)cccc2c1,geom_drugs,True,batch7,-5.640735626220703,0.2513181567192077,1.736066460609436,2.8877077102661133,3.1510419845581055,1.040172100067139,1.0,1.0,0.6666666865348816,1.0,2.0004923343658447,0.0,0.0191545933485031,5.308538913726807,0.0,0.1164164692163467,1.0,0.0,0.0,6.0,24.0,1.0,2.0,0.0,0.1265630424022674,-5.640735626220703
BHSOUEBEUIAATC-UHFFFAOYSA-N,BHSOUEBEUIAATC,Clc1cccc(Cl)c1CN1CCN(c2ncccn2)CC1,geom_drugs,True,batch7,-5.367722511291504,0.306395411491394,2.5064938068389893,3.2271554470062256,1.883784294128418,0.986322581768036,1.0,1.0,0.6666666865348816,0.0,2.2501139640808105,0.0,0.1091998070478439,3.6886894702911377,0.49214568734169,0.1159180775284767,0.9836967587471008,0.0,0.0,4.0,22.0,4.0,2.0,0.0,0.1223203763365745,-5.367722511291504
BIBMKVQBWQRNSS-UHFFFAOYSA-N,BIBMKVQBWQRNSS,CCn1cc(S(=O)(=O)Nc2cccnc2)cn1,geom_drugs,True,batch7,-4.793301582336426,0.3615239858627319,0.5191906690597534,2.0544347763061523,3.4165403842926025,0.762121856212616,1.0,0.8454599976539612,0.9411764740943908,0.0,2.4015109539031982,0.0,0.0,2.1055209636688232,0.1256071627140045,0.0,0.6623853445053101,0.0,0.0,4.0,16.0,6.0,0.0,0.281333327293396,0.1094745248556137,-4.793301582336426
BIFUFAHRSVLONH-UHFFFAOYSA-N,BIFUFAHRSVLONH,O=C(CNC(=O)c1ccc(Cl)cc1)NCC(F)(F)F,geom_drugs,True,batch7,-5.2695512771606445,0.3233676850795746,1.1647282838821411,2.4645676612854004,2.8843119144439697,0.8168315291404724,1.0,0.9715290665626526,0.8421052694320679,0.0,2.212735414505005,0.0,0.0067002945579588,2.3932008743286133,0.791592001914978,0.0078843729570508,0.4173259139060974,0.0,0.0,8.0,18.0,4.0,2.0,0.0,0.1740792095661163,-5.2695512771606445
BIKGYNDBIAVRBG-UHFFFAOYSA-N,BIKGYNDBIAVRBG,O=C1CCC(O)CCN1CCSc1ccccc1,geom_drugs,True,batch7,-7.167030334472656,0.2703010439872741,0.8977632522583008,1.1864080429077148,3.062645196914673,0.8914121985435486,1.0,1.0,0.9444444179534912,1.0,1.7834662199020386,0.0,0.0,2.2357401847839355,0.4721711277961731,0.0,1.0,1.0,0.9060198664665222,11.0,27.0,2.0,2.0,0.0,0.2890338599681854,-7.167030334472656
BITRJGQDEGQXLN-UHFFFAOYSA-N,BITRJGQDEGQXLN,CCN1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1,geom_drugs,True,batch7,-2.83068585395813,0.1643423289060592,6.125356674194336,6.290327548980713,0.4679162800312042,1.2245734930038452,0.657189667224884,0.4466391503810882,0.3199999928474426,0.0,2.228307723999023,0.0,2.3421378500643183e-05,8.817880630493164,0.0472567677497863,0.1251092106103897,0.7951574921607971,0.0,0.0,0.0,7.0,2.0,0.0,0.0,0.3875918090343475,-2.83068585395813
BIXGHMHXOHEUNZ-UHFFFAOYSA-N,BIXGHMHXOHEUNZ,O=C(Nc1ccc(F)cc1)NC1CCCCCCC1,geom_drugs,True,batch7,-6.11850118637085,0.2803670167922973,2.766878843307495,4.156820297241211,2.5814976692199707,0.9145233035087584,1.0,1.0,0.6315789222717285,0.0,2.294738292694092,0.0,0.0181541945785284,3.966752290725708,0.2707680761814117,0.0420570112764835,0.3884963989257812,0.0,0.0,12.0,24.0,3.0,2.0,0.0,0.281474232673645,-6.11850118637085
BJJGFQPFYFJGRC-UHFFFAOYSA-N,BJJGFQPFYFJGRC,CC1(c2ccc(Cl)cc2)NC(=S)N2C1NC(=S)N2c1ccccc1,geom_drugs,True,batch7,-5.849862575531006,0.2133049368858337,4.973894119262695,5.322011470794678,0.7652363181114197,1.1035412549972534,0.930361807346344,0.8073705434799194,0.4583333432674408,2.0,1.976027488708496,0.0,0.0,7.452764987945557,0.0053259613923728,0.0,0.6866254806518555,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.3782446980476379,-5.849862575531006
BKCLCCAXJXPQSI-UHFFFAOYSA-N,BKCLCCAXJXPQSI,O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccccc1,geom_drugs,True,batch7,-4.8124284744262695,0.2075345665216446,4.836719989776611,3.663461685180664,0.9838659167289734,1.0237419605255127,0.8153408765792847,0.6719930768013,0.3913043439388275,0.0,2.119215965270996,0.0,0.0,2.3533148765563965,0.6981450319290161,0.0,0.3293672502040863,0.0,0.0,6.0,13.0,2.0,1.0,0.0,0.1190263628959655,-4.8124284744262695
BKCNBHKSEHFEMW-UHFFFAOYSA-N,BKCNBHKSEHFEMW,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1O)C2=O,geom_drugs,True,batch7,-6.504519939422607,0.2609795331954956,3.838329792022705,4.336767196655273,1.540057897567749,1.1475841999053955,1.0,0.94516521692276,0.5416666865348816,1.0,2.042057514190674,0.0,0.0460536479949951,5.152883529663086,0.0,0.1194915026426315,0.7289008498191833,1.0,0.7401399612426758,7.0,18.0,3.0,1.0,0.0,0.14642034471035,-6.504519939422607
BKQHNAPNAZAKMC-UHFFFAOYSA-N,BKQHNAPNAZAKMC,Cc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1,geom_drugs,True,batch7,-4.743656635284424,0.3706237971782684,2.533238172531128,3.575878143310547,1.8532633781433103,0.758824348449707,0.987681806087494,0.5463443398475647,0.7058823704719543,1.0,2.002161026000977,0.0,0.0433898642659187,3.4074902534484863,0.4037428200244903,0.0438593924045562,0.4917905032634735,0.0,0.0,3.0,10.0,5.0,1.0,0.1151666641235351,0.1433013677597046,-4.743656635284424
BKSDVDFJEAAKPV-UHFFFAOYSA-N,BKSDVDFJEAAKPV,COc1cc2c(cc1OC)C(c1cccc(Cl)c1Cl)CC(=O)N2,geom_drugs,True,batch7,-5.513108730316162,0.2526091039180755,3.96695327758789,5.004158020019531,2.292919397354126,1.0418925285339355,1.0,0.9711086750030518,0.5652173757553101,0.0,2.2909486293792725,0.0,0.0,4.838951110839844,0.5303757786750793,0.0,0.7523689866065979,0.0,0.0,8.0,19.0,3.0,3.0,0.0,0.2147633284330368,-5.513108730316162
BKZMRCCKRNYMKS-UHFFFAOYSA-N,BKZMRCCKRNYMKS,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1,geom_drugs,True,batch7,-4.651918888092041,0.2226855456829071,4.204007625579834,4.983376979827881,1.69170081615448,1.023053765296936,0.9150460958480836,0.7457547783851624,0.4545454680919647,1.0,1.7455579042434692,0.0,0.0003921254829037,7.26194429397583,0.0,0.0485125184059143,0.5109217166900635,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.1480976641178131,-4.651918888092041
BLCZKTYVLGECAW-UHFFFAOYSA-N,BLCZKTYVLGECAW,Cc1ccc(-c2nc3ncccn3c2NC2CCCCC2)o1,geom_drugs,True,batch7,-4.975485801696777,0.2293138355016708,3.85844612121582,4.09666633605957,1.3167176246643066,0.9944086074829102,0.8920321464538574,0.6201061010360718,0.5,0.0,2.180729627609253,0.0,0.0,2.8490192890167236,0.6936848163604736,0.0,1.0,0.0,0.0,2.0,11.0,4.0,2.0,0.0,0.1250704228878021,-4.975485801696777
BLJHJUMEWLBWGM-UHFFFAOYSA-N,BLJHJUMEWLBWGM,O=c1cc(NCc2ccccc2)nc2n1CCCS2,geom_drugs,True,batch7,-6.804047584533691,0.2922579646110534,1.139358639717102,1.0980666875839231,2.9316225051879883,0.8644874691963196,1.0,1.0,0.8421052694320679,0.0,2.1010334491729736,0.0,0.0,1.5309667587280271,0.5619323253631592,0.0,1.0,1.0,0.5328469276428223,10.0,21.0,4.0,1.0,0.0,0.1506246775388717,-6.804047584533691
BLOFRAZGMUZIPH-UHFFFAOYSA-N,BLOFRAZGMUZIPH,Cc1ccc(C)c(NC(=S)NNc2ccc(F)cc2F)c1,geom_drugs,True,batch7,-5.761906623840332,0.254275381565094,1.4941189289093018,1.3193302154541016,2.6055872440338135,0.9446594715118408,1.0,0.9929835200309752,0.7142857313156128,1.0,1.9724171161651611,0.0,0.0,2.8283324241638184,0.4294982850551605,0.0,0.2773661613464355,1.0,0.9882210493087769,7.0,18.0,3.0,1.0,0.0,0.1813077628612518,-5.761906623840332
BLVNRNYSOFGQBE-UHFFFAOYSA-N,BLVNRNYSOFGQBE,CC(=O)OC1CC2(C)C(=O)CCC2C2CCc3cc(O)ccc3C12,geom_drugs,True,batch7,-4.287694931030273,0.2287680208683014,5.271002769470215,4.553952693939209,0.6772594451904297,1.1055197715759275,0.9013687372207642,0.8195165395736694,0.4166666567325592,0.0,2.2548296451568604,0.0,0.0060941684059798,6.000637054443359,0.6896200180053711,0.0433031022548675,0.6357204914093018,0.0,0.0,4.0,15.0,1.0,1.0,0.0149999996647238,0.2707487642765045,-4.287694931030273
BLVYYAVHCIXTEX-UHFFFAOYSA-N,BLVYYAVHCIXTEX,O=C(c1ccc(F)cc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,-6.179149150848389,0.2663874924182892,1.5711359977722168,2.857966184616089,2.535698175430298,0.920774221420288,1.0,1.0,0.8095238208770752,1.0,2.0615687370300293,0.0,0.0134773235768079,5.763658046722412,0.2259394079446792,0.1393851935863495,1.0,0.0,0.0,7.0,26.0,3.0,1.0,0.0,0.1831547617912292,-6.179149150848389
BMDBFMHHKOMMNN-UHFFFAOYSA-N,BMDBFMHHKOMMNN,Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccccc32)s1,geom_drugs,True,batch7,-5.5127854347229,0.2549396455287933,2.8538522720336914,4.097205638885498,2.114349603652954,0.9416773915290833,1.0,0.9192217588424684,0.6666666865348816,1.0,1.8328975439071655,0.0,0.0,5.090264797210693,0.1254910081624984,0.0,0.5913330316543579,0.0,0.0,8.0,16.0,3.0,1.0,0.0,0.2142235487699508,-5.5127854347229
BMELRMVLLCJZEK-UHFFFAOYSA-O,BMELRMVLLCJZEK,COCCCN1CC[NH+](C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,geom_drugs,True,batch7,-4.255816459655762,0.2595149576663971,3.872780084609986,4.608890056610107,1.7495825290679932,1.3346236944198608,1.0,1.0,0.4814814925193786,0.0,2.383410692214966,0.0,0.0211415961384773,5.191982269287109,0.0,0.1140216290950775,0.556177020072937,0.0,0.0,10.0,28.0,3.0,2.0,0.0,0.127780482172966,-4.255816459655762
BMEVZNWMKVXKOD-UHFFFAOYSA-N,BMEVZNWMKVXKOD,COc1ccc(CC(=O)Nc2cccc3c2CCCC3)cc1,geom_drugs,True,batch7,-5.359236240386963,0.254057228565216,1.568204402923584,2.896448850631714,2.8576667308807373,1.0188100337982178,1.0,1.0,0.6818181872367859,0.0,2.26891827583313,0.0,0.0,2.458055257797241,0.8255842924118042,0.0,1.0,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1326540410518646,-5.359236240386963
BMFPTCJZPSYBKD-UHFFFAOYSA-N,BMFPTCJZPSYBKD,COC(=O)c1sccc1-c1ccc(C(N)=O)o1,geom_drugs,True,batch7,-4.670042991638184,0.3572246432304382,3.396852493286133,4.005436420440674,1.7548884153366089,0.7361720204353333,0.8931244015693665,0.6679243445396423,0.6470588445663452,0.0,2.2068445682525635,0.0,0.0033044931478798,5.984571933746338,0.2938782572746277,0.0459195375442504,0.7416992783546448,0.0,0.0,3.0,11.0,3.0,3.0,0.2252999991178512,0.1499568074941635,-4.670042991638184
BMRUUIFPMPTPJL-UHFFFAOYSA-N,BMRUUIFPMPTPJL,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccccc1,geom_drugs,True,batch7,-3.887913703918457,0.2257612496614456,5.173675537109375,6.277824401855469,2.7965807914733887,1.0270681381225586,0.88914954662323,0.8017104268074036,0.3636363744735718,0.0,2.130070447921753,0.0,0.0,8.260762214660645,0.0,0.0,0.3557848632335663,0.0,0.0,1.0,18.0,1.0,0.0,0.0,0.2875138223171234,-3.887913703918457
BNAIDYBVJVKVHN-UHFFFAOYSA-N,BNAIDYBVJVKVHN,Cc1cccc(NC(=S)NCCc2ccccc2)n1,geom_drugs,True,batch7,-4.9602227210998535,0.2302505373954773,3.883209466934204,4.570652961730957,2.1613690853118896,0.911569893360138,0.9084870219230652,0.6719930768013,0.5263158082962036,2.0,2.08025860786438,0.0,0.0,4.985199451446533,0.0,0.0,0.0972150340676307,0.0,0.0,7.0,13.0,2.0,1.0,0.0,0.1874838769435882,-4.9602227210998535
BNCOSJBYOFDSSY-UHFFFAOYSA-N,BNCOSJBYOFDSSY,Cc1ccc(NC(=S)N2CCCN(Cc3ccc(F)cc3)C2)c(C)c1,geom_drugs,True,batch7,-5.653494358062744,0.2805863618850708,4.587616443634033,5.81489896774292,2.7446272373199463,1.19240140914917,1.0,1.0,0.4799999892711639,1.0,1.8818413019180296,0.0,0.0900095477700233,4.542319297790527,0.4183192253112793,0.1412273496389389,0.5599018931388855,0.0,0.0,4.0,21.0,1.0,1.0,0.0,0.1460440754890442,-5.653494358062744
BNGGVBYWMGVDKV-UHFFFAOYSA-N,BNGGVBYWMGVDKV,CCn1c(NC(=O)C(C)C)c2ccccc2nc1=O,geom_drugs,True,batch7,-4.489772796630859,0.2632431387901306,4.82310676574707,5.035181522369385,0.851265013217926,0.8695054054260254,0.8931713104248047,0.7498234510421753,0.4736842215061188,0.0,2.1057474613189697,0.0,0.0003003367164637,7.363857269287109,0.2392307966947555,0.0458200834691524,0.4500820636749267,0.0,0.0,6.0,16.0,2.0,1.0,0.0265999995172023,0.1807260513305664,-4.489772796630859
BNNNWXDVDJMGKH-UHFFFAOYSA-N,BNNNWXDVDJMGKH,Cc1ccccc1OC(C)C(=O)Nc1cccnc1,geom_drugs,True,batch7,-5.783777236938477,0.2820588648319244,2.641307830810547,3.125840902328491,1.7507776021957395,0.8648889064788818,1.0,1.0,0.6842105388641357,1.0,1.792162299156189,0.0,0.0,3.58500075340271,0.4856897592544555,0.0,0.5795593857765198,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.196637213230133,-5.783777236938477
BNOIOQXAEDMXOI-UHFFFAOYSA-O,BNOIOQXAEDMXOI,Cc1cc(C)c2sc(N(CC[NH+](C)C)C(=O)c3c(F)cccc3F)nc2c1,geom_drugs,True,batch7,-5.123013019561768,0.2403309196233749,3.879683256149292,4.434229373931885,1.5335222482681274,1.2254623174667358,1.0,0.9711086750030518,0.4814814925193786,1.0,1.8266350030899048,0.0,0.0006608455441892,7.494124889373779,0.0,0.1327927112579345,0.3156527876853943,0.0,0.0,8.0,19.0,2.0,0.0,0.0,0.1832244843244552,-5.123013019561768
BNRFXWSJKVJVOF-UHFFFAOYSA-N,BNRFXWSJKVJVOF,O=C(CC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch7,-5.286077976226807,0.2773773670196533,2.2869455814361572,3.4819869995117188,2.8585290908813477,0.912086009979248,1.0,1.0,0.7272727489471436,0.0,2.23580551147461,0.0,0.0098076602444052,2.3981025218963623,0.8766316175460815,0.0115181440487504,0.6590335965156555,0.0,0.0,2.0,19.0,3.0,1.0,0.0,0.1233421713113784,-5.286077976226807
BNRLEJDVPSLXNY-UHFFFAOYSA-N,BNRLEJDVPSLXNY,COc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1C,geom_drugs,True,batch7,-4.958231449127197,0.2365677058696746,3.8739206790924072,5.11558198928833,2.76034164428711,0.8932473063468933,0.8279222846031189,0.5970152020454407,0.5,0.0,2.202157735824585,0.0,0.0,4.281773090362549,0.4364045262336731,0.0,0.8233659863471985,0.0,0.0,3.0,11.0,2.0,0.0,0.0,0.1546301543712616,-4.958231449127197
BNTNXJBENZAGBR-VGOFMYFVSA-N,BNTNXJBENZAGBR,COC(=O)N/N=C(\C)c1ccc(OC(F)F)cc1,geom_drugs,True,batch7,-3.224113702774048,0.3095832765102386,4.656605243682861,4.409943103790283,0.3038854300975799,0.7786666750907898,0.807096540927887,0.5463443398475647,0.5555555820465088,0.0,2.3858988285064697,0.0,0.0209302585572004,4.018133640289307,0.5381582379341125,0.0247427280992269,1.0,0.0,0.0,5.0,10.0,4.0,1.0,0.0,0.11146280169487,-3.224113702774048
BNUZZYCUNSGQCG-UHFFFAOYSA-N,BNUZZYCUNSGQCG,O=C(NNC(=O)c1ccccc1F)c1cccc(Cl)c1,geom_drugs,True,batch7,-6.023521900177002,0.2975198030471802,2.4539668560028076,3.577558994293213,1.9115816354751587,0.8543082475662231,1.0,0.8442438840866089,0.699999988079071,0.0,2.225367784500122,0.0,0.0,2.944218158721924,0.0,0.0,0.4900802671909332,0.0,0.0,6.0,15.0,4.0,0.0,0.0,0.1721764206886291,-6.023521900177002
BODKIUXYWMOLCS-UHFFFAOYSA-N,BODKIUXYWMOLCS,Cc1nnc(SCCc2ccccc2)[nH]c1=O,geom_drugs,True,batch7,-5.505972862243652,0.3550340533256531,0.3085032701492309,1.4331213235855105,3.2209930419921875,0.7899354696273804,1.0,1.0,1.0,1.0,1.9874942302703855,0.0,0.0562641732394695,4.53041934967041,0.0,0.1751616299152374,0.486878901720047,0.0,0.0,9.0,19.0,4.0,1.0,0.0,0.1547482758760452,-5.505972862243652
BOKSTEVBDOXAQL-UHFFFAOYSA-O,BOKSTEVBDOXAQL,O=C(CC[NH+]1CCCC1)Nc1ccc(Br)cc1,geom_drugs,True,batch7,-5.534976959228516,0.3276539146900177,0.5946813225746155,2.0130739212036133,3.2358901500701904,0.8553118109703064,1.0,1.0,0.8235294222831726,0.0,2.2370665073394775,0.0,0.0681580677628517,3.9436309337615967,0.0,0.1565262079238891,1.0,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.1833420097827911,-5.534976959228516
BOLLCEWTPUWGGF-UHFFFAOYSA-N,BOLLCEWTPUWGGF,COc1ccccc1NC(=S)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch7,-4.073733329772949,0.2238187193870544,5.092748641967773,6.166725158691406,2.1324305534362793,1.1700071096420288,0.8946895599365234,0.7716982960700989,0.3846153914928436,0.0,2.136918544769287,0.0,0.0,6.564735412597656,0.0,0.0,0.4300380945205688,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.2434822618961334,-4.073733329772949
BOLOBYUMAPYVRC-UHFFFAOYSA-N,BOLOBYUMAPYVRC,CCNC(=S)Nc1ccc(N2CCCCC2)cc1,geom_drugs,True,batch7,-5.293443202972412,0.2626549899578094,0.6029775142669678,1.4942066669464111,3.018671751022339,0.9130609035491944,1.0,1.0,0.8333333134651184,1.0,1.950483798980713,0.0,0.0,3.3468050956726074,0.7228993773460388,0.0,0.2414409518241882,1.0,0.9985499382019044,7.0,22.0,3.0,3.0,0.0,0.3560201227664947,-5.293443202972412
BOPKXLLUZSPQTQ-UHFFFAOYSA-N,BOPKXLLUZSPQTQ,O=C(Nc1ccccc1F)c1ccc([N+](=O)[O-])s1,geom_drugs,True,batch7,-6.196117877960205,0.3911148905754089,1.2928051948547363,2.7379143238067627,2.7949318885803223,0.7419641613960266,1.0,0.991767406463623,0.8333333134651184,0.0,2.3299224376678467,0.0,0.0295920241624116,4.928805351257324,0.3382291495800018,0.0624706447124481,0.8697843551635742,0.0,0.0,1.0,17.0,2.0,1.0,0.0816000029444694,0.1305814534425735,-6.196117877960205
BOSUEWCVNFFBGV-VAWYXSNFSA-N,BOSUEWCVNFFBGV,O=C(/C=C/c1ccccc1)NCCc1ccccc1,geom_drugs,True,batch7,-5.124963760375977,0.2657626867294311,3.723923683166504,3.914543628692627,1.155557632446289,0.890695333480835,0.9807174205780028,0.9192217588424684,0.5789473652839661,1.0,2.034678220748902,0.0,0.0,5.256180286407471,0.2554710805416107,0.0,0.7986142635345459,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1504918932914734,-5.124963760375977
BOVLTZKDXYNXHY-UHFFFAOYSA-N,BOVLTZKDXYNXHY,COc1ccc(CNC(=O)c2cccnc2)cc1,geom_drugs,True,batch7,-5.50183629989624,0.3265711367130279,0.6904048323631287,1.4415584802627563,3.1736373901367188,0.8078566193580627,1.0,1.0,0.8333333134651184,0.0,2.2442121505737305,0.0,0.0,1.5324888229370115,0.7258498668670654,0.0,1.0,1.0,0.4495814740657806,8.0,21.0,3.0,2.0,0.0,0.1515683829784393,-5.50183629989624
BOXUNRJUJOQKBW-UHFFFAOYSA-N,BOXUNRJUJOQKBW,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(Cl)cc1,geom_drugs,True,batch7,-5.2742743492126465,0.2847976088523865,4.503395080566406,3.4536755084991455,-0.0874677449464798,0.8473978638648987,0.8931244015693665,0.7198113203048706,0.550000011920929,0.0,2.296259641647339,0.0,0.0226463228464126,2.7564566135406494,0.0,0.0475759468972682,0.6357210278511047,0.0,0.0,5.0,13.0,3.0,2.0,0.0,0.1564012914896011,-5.2742743492126465
BPGIFUVAJFBCRK-UHFFFAOYSA-N,BPGIFUVAJFBCRK,Cc1ccc2cc(C)c(N3CCN(c4ccc(F)cc4)CC3)nc2c1,geom_drugs,True,batch7,-6.520335674285889,0.2518089115619659,2.6074740886688232,3.593290090560913,2.522817850112915,1.12645161151886,1.0,1.0,0.6800000071525574,1.0,1.972980499267578,0.0,0.0253022499382495,5.167361736297607,0.0,0.1331755965948104,0.608147144317627,0.0,0.0,5.0,28.0,3.0,1.0,0.0,0.1516655534505844,-6.520335674285889
BPGSZOAGSRWDLA-UHFFFAOYSA-N,BPGSZOAGSRWDLA,CCCCn1ccc(O)c(Cc2ccc(F)cc2)c1=O,geom_drugs,True,batch7,-6.233644485473633,0.2593687176704407,1.8508646488189695,2.9601516723632812,2.0655758380889893,0.9241290092468262,1.0,1.0,0.75,1.0,1.778605818748474,0.0,0.0,4.272582054138184,0.0,0.0,0.2580530047416687,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.1429083943367004,-6.233644485473633
BPHUVPJEWMUIOT-UHFFFAOYSA-N,BPHUVPJEWMUIOT,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCCC2)c1C,geom_drugs,True,batch7,-5.3559699058532715,0.254723310470581,3.7969369888305664,4.019298076629639,1.0946612358093262,1.132358431816101,1.0,0.918005645275116,0.5416666865348816,0.0,2.2040557861328125,0.0,0.0096783908084034,6.31668758392334,0.4686361849308014,0.1097637936472892,0.3138285279273987,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1528384536504745,-5.3559699058532715
BPPRTGWYYZBLLN-UHFFFAOYSA-O,BPPRTGWYYZBLLN,O=C(C[NH+]1CCCCC1)c1ccc(OC(F)F)cc1,geom_drugs,True,batch7,-5.314471244812012,0.2988493740558624,0.7958843111991882,1.2700238227844238,2.9722516536712646,0.8748387098312378,1.0,1.0,0.8421052694320679,0.0,2.324920415878296,0.0,0.0256040059030056,1.4351296424865725,0.6909467577934265,0.0557814054191112,1.0,0.0,0.0,3.0,25.0,3.0,2.0,0.0,0.1432610303163528,-5.314471244812012
BPWGWGHGYGRHAL-OVCLIPMQSA-N,BPWGWGHGYGRHAL,CS/C(N)=N/N=C/c1c(O)ccc2ccccc12,geom_drugs,True,batch7,-4.806646347045898,0.3101583123207092,3.2271807193756104,3.810703992843628,1.7443745136260986,0.8171182870864868,1.0,0.6201061010360718,0.6666666865348816,1.0,1.728265643119812,0.0,0.0,5.266050338745117,0.0779638290405273,0.0,0.3597272932529449,0.0,0.0,2.0,11.0,4.0,2.0,0.1828333288431167,0.1877156496047973,-4.806646347045898
BQFLTNJXPSGZML-UHFFFAOYSA-N,BQFLTNJXPSGZML,O=C(c1sc2ccccc2c1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,-6.3141045570373535,0.2516574263572693,1.2801027297973633,1.9736971855163576,3.3248746395111084,1.0813477039337158,1.0,1.0,0.75,1.0,1.806802749633789,0.0,0.0233247559517622,5.263244152069092,0.290617287158966,0.1352204531431198,0.0770299583673477,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.2741800844669342,-6.3141045570373535
BQKRFMRTBJNUEP-UHFFFAOYSA-N,BQKRFMRTBJNUEP,O=C(NCc1cccnc1)c1csc2c1CCCC2,geom_drugs,True,batch7,-5.83735466003418,0.2742819786071777,2.4436473846435547,3.817986726760864,2.318791627883911,0.8817204236984253,1.0,1.0,0.7368420958518982,1.0,2.057017087936402,0.0,0.0,3.139566659927368,0.5285716652870178,0.0,0.7113931775093079,0.0,0.0,2.0,20.0,3.0,1.0,0.0,0.1513816714286804,-5.83735466003418
BQNLHQMDPXDCJF-UHFFFAOYSA-N,BQNLHQMDPXDCJF,CC1CCC(CN2CCN=C2Nc2ccccc2)CC1,geom_drugs,True,batch7,-4.200923442840576,0.2751632630825043,3.556203603744507,4.375926971435547,2.652392864227295,0.9920859932899476,1.0,0.9711086750030518,0.6499999761581421,0.0,2.3500900268554688,0.0,0.0413249433040618,3.806434392929077,0.3270652294158935,0.0453045293688774,1.0,0.0,0.0,5.0,18.0,3.0,0.0,0.0,0.1471266150474548,-4.200923442840576
BQSANNDUURUIHN-UHFFFAOYSA-N,BQSANNDUURUIHN,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(F)cc1,geom_drugs,True,batch7,-4.9668073654174805,0.2011254876852035,4.418975353240967,5.223578929901123,1.585170030593872,1.083526849746704,0.8400682806968689,0.6967204213142395,0.3846153914928436,1.0,1.9005868434906008,0.0,3.3182314496116305e-07,9.45529079437256,0.0,0.011756476946175,0.2980188727378845,0.0,0.0,1.0,13.0,2.0,1.0,0.0,0.1541552096605301,-4.9668073654174805
BQUDRRHDBZVKPJ-UHFFFAOYSA-N,BQUDRRHDBZVKPJ,CCOC(=O)N1CCN(Cc2ccccc2F)CC1,geom_drugs,True,batch7,-5.89200496673584,0.3042651414871216,2.5697715282440186,3.763761281967163,2.6253695487976074,0.8907813429832458,1.0,1.0,0.7368420958518982,0.0,2.3320295810699463,0.0,0.052701711654663,4.609862804412842,0.3379816114902496,0.0866239517927169,1.0,0.0,0.0,1.0,26.0,2.0,1.0,0.0,0.1568114161491394,-5.89200496673584
BQZSWENGYNFBOL-UHFFFAOYSA-N,BQZSWENGYNFBOL,Cc1ccc(N=C(NO)c2cnccc2C(F)(F)F)c(C)c1,geom_drugs,True,batch7,-6.112618446350098,0.2666525542736053,3.1837141513824463,4.374881267547607,2.5195181369781494,0.9328458905220032,1.0,0.9711086750030518,0.5454545617103577,2.0,1.862278699874878,0.0,0.0435518659651279,4.782341480255127,0.4682469964027405,0.0814430266618728,0.8484200239181519,0.0,0.0,8.0,19.0,2.0,1.0,0.0,0.1361135244369506,-6.112618446350098
BQZVHVYRGYJIIM-VURMDHGXSA-N,BQZVHVYRGYJIIM,O=c1[nH]c(=S)[nH]c(O)c1/C=C1/C=c2ccccc2=N1,geom_drugs,True,batch7,-5.721003532409668,0.3424666821956634,1.533498764038086,2.9227023124694824,2.707441806793213,0.7863225936889648,1.0,0.7157426476478577,0.7894737124443054,0.0,2.25895357131958,0.0,0.0,1.3749278783798218,0.63377845287323,0.0,0.7939912676811218,0.0,0.0,1.0,10.0,5.0,2.0,0.3540000021457672,0.1304658502340316,-5.721003532409668
BRIUXVXTJDAITI-UHFFFAOYSA-N,BRIUXVXTJDAITI,Cn1c(N)c(C(=O)Nc2c(Cl)cccc2Cl)sc1=S,geom_drugs,True,batch7,-6.465811729431152,0.2698088884353637,1.7568721771240234,1.4003159999847412,2.505441188812256,0.8926738500595093,1.0,0.9168045520782472,0.8421052694320679,1.0,2.053463935852051,0.0,0.0,1.328139305114746,0.7600835561752319,0.0,0.7672808766365051,0.0,0.0,2.0,13.0,4.0,3.0,0.0008333333535119,0.1522126048803329,-6.465811729431152
BRNDFZWNWNSMHC-WDIPEOLASA-N,BRNDFZWNWNSMHC,CC(=O)N1C(c2ccccc2O)C[C@]2(C)CC(=O)NC12,geom_drugs,True,batch7,-6.73153829574585,0.2663550078868866,4.050869464874268,5.002026081085205,2.132535457611084,0.9019928574562072,1.0,0.9232904314994812,0.6000000238418579,1.0,1.5488990545272827,0.0,0.0,6.307490825653076,0.0,0.0,0.8495206832885742,0.0,0.0,4.0,19.0,3.0,1.0,0.096400000154972,0.2847697734832763,-6.73153829574585
BRZWUEDKXGVXDV-UHFFFAOYSA-N,BRZWUEDKXGVXDV,Cc1cccc(CNC(=O)c2ccccc2N)c1,geom_drugs,True,batch7,-5.586024284362793,0.3110306560993194,1.275593876838684,2.777288913726806,2.855375051498413,0.8311111330986023,1.0,1.0,0.8888888955116272,0.0,2.1060612201690674,0.0,0.0,3.564234972000122,0.0,0.0,0.5953301191329956,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1636784523725509,-5.586024284362793
BSDWGNRHMVNAMC-UHFFFAOYSA-N,BSDWGNRHMVNAMC,CC(=O)c1cccc(NC(=O)N2CCCc3ccccc32)c1,geom_drugs,True,batch7,-5.209352493286133,0.2503051459789276,4.013180255889893,4.991268634796143,2.7908949851989746,0.980845868587494,1.0,0.8454599976539612,0.5454545617103577,1.0,1.914608120918274,0.0,0.0051990789361298,5.529807090759277,0.1356473118066787,0.0403918921947479,0.6305354833602905,0.0,0.0,3.0,16.0,3.0,0.0,0.0,0.2317971885204315,-5.209352493286133
BSIXKFWZOQKKGU-UHFFFAOYSA-O,BSIXKFWZOQKKGU,CC12CCC3C(CCC4[NH+](CCO)CCC34C)C1CCC2O,geom_drugs,True,batch7,-7.063719272613525,0.2955876290798187,1.1024342775344849,2.6462063789367676,2.869112253189087,1.143913984298706,1.0,1.0,0.7272727489471436,1.0,1.9473146200180056,0.0,0.1229076907038688,2.977695941925049,0.3786489069461822,0.1244356036186218,0.3886066079139709,0.0,0.0,11.0,38.0,1.0,2.0,0.0,0.1163356155157089,-7.063719272613525
BSOGYCPJWMOCCD-GXDHUFHOSA-N,BSOGYCPJWMOCCD,C/C(=N\O)C(=O)OC1CC(C)CCC1C(C)C,geom_drugs,True,batch7,-4.607201099395752,0.2799675464630127,2.030921220779419,3.241249084472656,2.479619026184082,0.8819785118103027,1.0,1.0,0.8235294222831726,1.0,2.01939058303833,0.0,0.0128805059939622,0.3321605622768402,0.9827162027359008,0.1006692871451377,1.0,0.0,0.0,8.0,24.0,4.0,2.0,0.0,0.2623831629753113,-4.607201099395752
BSSCDFKRFPVMJQ-UHFFFAOYSA-N,BSSCDFKRFPVMJQ,N#Cc1ccsc1NC(=O)CN1CCCCCC1,geom_drugs,True,batch7,-5.054862976074219,0.3448560833930969,0.8031864166259766,2.433140754699707,3.004232406616211,0.8682724237442017,1.0,1.0,0.8888888955116272,0.0,2.20684552192688,0.0,0.1209998205304145,2.9515702724456787,0.6253842711448669,0.1228812411427497,1.0,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.1692812591791153,-5.054862976074219
BSSGOMQVTAQGKE-UHFFFAOYSA-N,BSSGOMQVTAQGKE,CCCCc1nc2n[nH]c(N)c2c2c1CCCC2,geom_drugs,True,batch7,-3.662416458129883,0.2882632911205292,3.5392637252807617,4.010971546173096,1.3766319751739502,0.8556272387504578,0.9657939076423644,0.6419808864593506,0.6666666865348816,0.0,2.23867130279541,0.0,0.0,1.5455830097198486,0.5158896446228027,0.0,1.0,0.0,0.0,5.0,10.0,4.0,1.0,0.1264999955892563,0.2295686453580856,-3.662416458129883
BTDUFIHQHCMDDJ-UHFFFAOYSA-N,BTDUFIHQHCMDDJ,CCOc1ncccc1C(=O)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch7,-5.188790798187256,0.2481517344713211,3.7137067317962646,3.8803787231445312,0.9106635451316832,0.8707669973373413,0.8757405281066895,0.7323927283287048,0.550000011920929,1.0,2.05842661857605,0.0,0.0,4.520715236663818,0.3538419008255005,0.0,0.742535412311554,0.0,0.0,4.0,12.0,2.0,2.0,0.0,0.1513592153787613,-5.188790798187256
BTESNTZLMUIWKG-UHFFFAOYSA-N,BTESNTZLMUIWKG,CCOc1ccccc1NC(=O)N1CCCc2ccccc21,geom_drugs,True,batch7,-5.147157192230225,0.2538804411888122,2.7900936603546143,4.188149452209473,2.5407207012176514,1.0019211769104004,1.0,1.0,0.6818181872367859,1.0,2.048717975616455,0.0,0.0185769293457269,3.875667810440063,0.0,0.0416457504034042,0.6379510760307312,0.0,0.0,7.0,21.0,4.0,1.0,0.0,0.2337976992130279,-5.147157192230225
BTFHLQRNAMSNLC-UHFFFAOYSA-O,BTFHLQRNAMSNLC,C#CC[NH+](C)CCCOc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,-2.988210916519165,0.2948837876319885,0.3016258478164673,1.9669554233551023,3.1640844345092773,0.877476692199707,1.0,1.0,1.0,0.0,2.169053554534912,0.0,0.0194342862814664,5.401968002319336,0.2650809586048126,0.1306277960538864,0.2713865637779236,0.0,0.0,8.0,29.0,2.0,2.0,0.0,0.2652148902416229,-2.988210916519165
BTIQROIQLIVGNC-GZTJUZNOSA-N,BTIQROIQLIVGNC,O=C(Cc1ccc(Cl)cc1)N/N=C/c1ccccc1,geom_drugs,True,batch7,-5.2769856452941895,0.2889600694179535,1.915112853050232,3.161316156387329,2.2983336448669434,0.8713118433952332,1.0,1.0,0.7368420958518982,0.0,2.2905502319335938,0.0,0.0,3.510530948638916,0.0,0.0,0.2764887809753418,0.0,0.0,1.0,18.0,3.0,0.0,0.0,0.161185011267662,-5.2769856452941895
BTOJYCTUJJHANF-WMLDXEAASA-N,BTOJYCTUJJHANF,CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C,geom_drugs,True,batch7,-6.059154033660889,0.2563221454620361,1.268372893333435,2.8074326515197754,2.689981698989868,1.0560860633850098,1.0,1.0,0.8500000238418579,0.0,2.236673593521118,0.0,0.0096813440322875,4.898609638214111,0.1447784155607223,0.0398318395018577,0.3736698925495147,0.0,0.0,6.0,31.0,2.0,2.0,0.0,0.1790574043989181,-6.059154033660889
BTWXNZQCFPKMKW-UHFFFAOYSA-N,BTWXNZQCFPKMKW,CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,geom_drugs,True,batch7,-5.851565361022949,0.2679124176502228,1.5639134645462036,3.1943535804748535,2.7814924716949463,1.0006308555603027,1.0,1.0,0.7142857313156128,0.0,2.2269413471221924,0.0,0.027251286432147,5.156562328338623,0.1845536082983017,0.1419225931167602,0.8976277112960815,0.0,0.0,4.0,24.0,2.0,2.0,0.0,0.1180267632007598,-5.851565361022949
BUBDJPVDFJRANO-UHFFFAOYSA-N,BUBDJPVDFJRANO,Cc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1,geom_drugs,True,batch7,-6.072592735290527,0.3041732907295227,0.4806041419506073,1.6275570392608645,3.288414239883423,0.8424372673034668,1.0,1.0,0.8888888955116272,0.0,2.2034502029418945,0.0,0.0,1.9179208278656008,0.2816342115402221,0.0,0.8361263275146484,0.0,0.0,8.0,21.0,4.0,1.0,0.0864000022411346,0.204975351691246,-6.072592735290527
BUHPYKNWOVNUMS-UHFFFAOYSA-N,BUHPYKNWOVNUMS,CC(=NC1CCCCC1)C1=C(O)c2ccccc2C1=O,geom_drugs,True,batch7,-5.496670722961426,0.2704142332077026,0.9243003726005554,2.426243543624878,2.8320939540863037,0.9204587936401368,1.0,1.0,0.8500000238418579,0.0,2.224437475204468,0.0,0.0,1.998556971549988,0.2076147049665451,0.0,0.8164138793945312,0.0,0.0,2.0,22.0,3.0,2.0,0.0,0.1480398029088974,-5.496670722961426
BUJFKTQPZUHBDL-UHFFFAOYSA-N,BUJFKTQPZUHBDL,Cc1c(C(=O)CN2CCOCC2)[nH]c2ccccc12,geom_drugs,True,batch7,-5.540828227996826,0.2777476012706756,2.6332366466522217,3.746156930923462,2.2770261764526367,0.8739211559295654,1.0,1.0,0.7368420958518982,1.0,1.8092321157455444,0.0,0.0,3.059140920639038,0.0,0.0,0.6071658134460449,0.0,0.0,3.0,23.0,4.0,2.0,0.0,0.1488216519355774,-5.540828227996826
BUKQZJZSLPYEOY-UHFFFAOYSA-N,BUKQZJZSLPYEOY,COC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12,geom_drugs,True,batch7,-4.614673614501953,0.2241824716329574,4.8240180015563965,4.201205730438232,1.5293291807174685,0.9734193682670592,0.8591373562812805,0.7976417541503906,0.409090906381607,0.0,2.252455711364746,0.0,0.0008370422874577,7.213568687438965,0.4171813726425171,0.0469602867960929,0.3203248977661133,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1241272613406181,-4.614673614501953
BUMSXNJATSOSKX-UHFFFAOYSA-N,BUMSXNJATSOSKX,Fc1ccc(CNC(=S)NCc2cccc(Cl)c2)cc1,geom_drugs,True,batch7,-6.0289106369018555,0.2649201452732086,1.815951466560364,2.9398982524871826,2.9990429878234863,0.9417634606361388,1.0,0.9439491033554076,0.699999988079071,0.0,2.159360647201538,0.0,0.0,2.9790380001068115,0.572019636631012,0.0,1.0,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.2100861966609954,-6.0289106369018555
BUSKJINUTRECTE-UHFFFAOYSA-N,BUSKJINUTRECTE,Fc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1,geom_drugs,True,batch7,-5.9381208419799805,0.2483561486005783,0.89433753490448,2.352491855621338,3.1436948776245117,0.978007197380066,1.0,1.0,0.7142857313156128,1.0,2.038371324539185,0.0,0.0,3.8666231632232666,0.0,0.0,0.4053368270397186,0.0,0.0,2.0,24.0,2.0,2.0,0.0,0.1575127243995666,-5.9381208419799805
BUTKNTYVLIJWGY-UHFFFAOYSA-N,BUTKNTYVLIJWGY,CC(C)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1,geom_drugs,True,batch7,-5.807631492614746,0.2506060302257538,2.788081407546997,3.993804454803467,2.006782293319702,1.0943368673324585,1.0,1.0,0.6190476417541504,1.0,2.032849073410034,0.0,0.0216217394918203,5.8287882804870605,0.3223531544208526,0.1216722950339317,1.0,0.0,0.0,9.0,21.0,2.0,1.0,0.0,0.1952576339244842,-5.807631492614746
BUWMQTXKECMREG-UHFFFAOYSA-N,BUWMQTXKECMREG,CSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3,geom_drugs,True,batch7,-5.679668426513672,0.2406275570392608,3.834957838058472,4.621179103851318,1.7712218761444092,1.109304666519165,1.0,0.59416264295578,0.5199999809265137,1.0,1.6231504678726196,0.0,0.0,3.616791486740112,0.0,0.0,0.7374266386032104,0.0,0.0,2.0,9.0,5.0,1.0,0.0508333332836627,0.2201596796512603,-5.679668426513672
BUXYALCOOWVWNX-UHFFFAOYSA-O,BUXYALCOOWVWNX,CC(C)c1ccccc1OCCC[NH+]1CCCC1,geom_drugs,True,batch7,-5.553927898406982,0.3235495984554291,0.4268597662448883,1.4722204208374023,3.2440385818481445,0.9496774077415466,1.0,1.0,0.8888888955116272,0.0,2.1798484325408936,0.0,0.134084016084671,3.430976152420044,0.8031989336013794,0.1358843445777893,0.1590667963027954,0.0,0.0,15.0,34.0,2.0,2.0,0.0,0.1714849472045898,-5.553927898406982
BUYAWYMBNCMSQU-UHFFFAOYSA-N,BUYAWYMBNCMSQU,CC1Cc2ccccc2N1C(=O)CNc1ccccc1N1CCCCC1,geom_drugs,True,batch7,-6.084379196166992,0.2710325717926025,2.542738437652588,3.041564702987671,1.8517775535583496,1.219268798828125,1.0,1.0,0.692307710647583,1.0,1.9657349586486816,0.0,0.0688728243112564,4.173951625823975,0.6154729723930359,0.087304949760437,1.0,0.0,0.0,10.0,26.0,4.0,3.0,0.0,0.161012664437294,-6.084379196166992
BVHKWCWVXKXUEM-UHFFFAOYSA-N,BVHKWCWVXKXUEM,COc1cccc(NC(=S)NCc2ccc(F)cc2)c1,geom_drugs,True,batch7,-5.4596171379089355,0.2510384917259216,3.616048812866211,3.321598768234253,0.79557865858078,0.9183369278907776,1.0,0.7716982960700989,0.6000000238418579,2.0,1.9269323348999023,0.0,0.0,4.2814178466796875,0.379150241613388,0.0,0.633831262588501,0.0,0.0,4.0,15.0,3.0,3.0,0.0,0.2091139554977417,-5.4596171379089355
BVNPGFWERSPEDX-UHFFFAOYSA-N,BVNPGFWERSPEDX,CCCCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2,geom_drugs,True,batch7,-4.470730781555176,0.2044539451599121,5.121970176696777,4.701486587524414,0.397413969039917,0.9458064436912536,0.8017104268074036,0.8017104268074036,0.3684210479259491,1.0,1.7974233627319336,0.0,0.0,5.905390739440918,0.4489100575447082,0.0,0.7732259035110474,0.0,0.0,6.0,18.0,0.0,1.0,0.0,0.1690487116575241,-4.470730781555176
BVWSRRSKGKWSCW-UHFFFAOYSA-N,BVWSRRSKGKWSCW,CC(=O)C1=C(O)C(=O)N(CO)C1c1ccccc1F,geom_drugs,True,batch7,-3.5613956451416016,0.203563392162323,5.413567543029785,4.443191051483154,1.218414306640625,0.8072831630706787,0.5463443398475647,0.5463443398475647,0.3157894611358642,1.0,1.8252767324447632,0.0,0.0,6.473169803619385,0.7476235628128052,0.0,0.4933426678180694,1.0,0.9249067306518556,4.0,10.0,0.0,2.0,0.0,0.1351606696844101,-3.5613956451416016
BVZMDKSFUGHPNM-RWPDHJIBSA-N,BVZMDKSFUGHPNM,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3ccccc3C#Cc3ccccc3)N3CCC[C@@]123,geom_drugs,True,batch7,-5.4888434410095215,0.3016240298748016,4.464914798736572,3.1141161918640137,0.0672828331589698,1.467068076133728,1.0,1.0,0.4545454680919647,1.0,1.7591782808303833,0.0,0.1369422376155853,3.082319974899292,0.763684868812561,0.1374171674251556,1.0,0.0,0.0,12.0,23.0,3.0,2.0,0.0,0.1727603077888488,-5.4888434410095215
BWKCZJDCSQCOME-UHFFFAOYSA-O,BWKCZJDCSQCOME,CC(C)[NH+](CC#CCC1(O)c2ccccc2-c2ccccc21)C(C)C,geom_drugs,True,batch7,-5.466524600982666,0.2803560495376587,3.3923962116241455,4.225989818572998,1.9555044174194336,1.2263225317001345,1.0,1.0,0.5600000023841858,1.0,1.9588197469711304,0.0,0.089607372879982,2.888002872467041,0.0300574395805597,0.0918147638440132,0.3910195529460907,1.0,0.3171796500682831,15.0,32.0,1.0,2.0,0.0,0.2883356809616089,-5.466524600982666
BWKMCBHQMAOJNE-UHFFFAOYSA-N,BWKMCBHQMAOJNE,CSc1nc(-c2ccccc2)nc(N)c1C(C)=O,geom_drugs,True,batch7,-6.001988887786865,0.2847788631916046,3.2746739387512207,2.5782876014709473,1.9514142274856567,0.8239139914512634,0.9165643453598022,0.7935730814933777,0.6111111044883728,1.0,1.7007317543029783,0.0,0.0,5.799134731292725,0.6595556139945984,0.0,0.2902362644672394,0.0,0.0,3.0,14.0,2.0,1.0,0.0739166662096977,0.140843853354454,-6.001988887786865
BWOCXLAXFBKTPK-UHFFFAOYSA-N,BWOCXLAXFBKTPK,COc1cccc(C(C)NC(=O)Cc2cccs2)c1,geom_drugs,True,batch7,-5.478084564208984,0.263009637594223,3.74109411239624,4.425899028778076,2.9219655990600586,0.9119426608085632,1.0,0.949233889579773,0.5789473652839661,1.0,2.0419538021087646,0.0,0.0,6.382381439208984,0.1126351878046989,0.0,0.505355715751648,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1738620400428772,-5.478084564208984
BWTWXNBEZDZJCL-UHFFFAOYSA-O,BWTWXNBEZDZJCL,CC[NH+](CC)CCOC(=O)c1cccc(Cl)c1,geom_drugs,True,batch7,-5.698220729827881,0.3087611496448517,0.1812555342912674,1.7353936433792114,3.3120555877685547,0.8656057119369507,1.0,1.0,1.0,0.0,2.200366973876953,0.0,0.0379027239978313,3.138401985168457,0.0,0.0758773908019065,0.425090342760086,0.0,0.0,3.0,28.0,3.0,2.0,0.0,0.1518093049526214,-5.698220729827881
BWUKTKIATRPNJO-UHFFFAOYSA-N,BWUKTKIATRPNJO,CC1(C)OC(=O)N(CCc2ccccc2)C1(C)O,geom_drugs,True,batch7,-6.131564140319824,0.2944858968257904,1.962915062904358,3.2963321208953857,2.6100120544433594,0.8596415519714355,1.0,1.0,0.8888888955116272,1.0,1.971039652824402,0.0,0.0217205453664064,3.699629068374634,0.0,0.0462385155260562,0.3444413244724273,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.1914943009614944,-6.131564140319824
BWUNJZSZVJYEMM-UHFFFAOYSA-N,BWUNJZSZVJYEMM,CC(NC(=O)c1cccs1)c1n[nH]c(=S)n1C,geom_drugs,True,batch7,-4.229242324829102,0.3231678605079651,3.134092092514038,4.0384368896484375,2.404721975326538,0.7987096905708313,1.0,0.6241747736930847,0.7058823704719543,1.0,1.9352693557739256,0.0,0.0,5.237270832061768,0.2306674420833587,0.0,0.1405861675739288,0.0,0.0,5.0,13.0,5.0,3.0,0.0451666675508022,0.1808141767978668,-4.229242324829102
BWVDIUIHSLJHAV-UHFFFAOYSA-N,BWVDIUIHSLJHAV,Fc1ccccc1CNC(=S)NCc1ccc(Cl)cc1,geom_drugs,True,batch7,-6.1263298988342285,0.2660514116287231,2.349785566329956,3.1873536109924316,2.2249057292938232,0.9369175434112548,1.0,1.0,0.75,0.0,2.33731460571289,0.0,0.0,3.3775298595428467,0.0,0.0,0.7611818313598633,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.3011058270931244,-6.1263298988342285
BWWWGDFIGWAUCM-UHFFFAOYSA-N,BWWWGDFIGWAUCM,COC(=O)c1sccc1NC(=S)N1CC(C)CC(C)C1,geom_drugs,True,batch7,-5.0262346267700195,0.2559680938720703,4.31765079498291,5.323860168457031,2.532071352005005,0.9980788826942444,1.0,0.953302562236786,0.5,0.0,2.100466012954712,0.0,0.0001266245526494,7.772619724273682,0.1369405686855316,0.0471734590828418,0.3011350631713867,0.0,0.0,7.0,21.0,1.0,0.0,0.0,0.1821584999561309,-5.0262346267700195
BXADJNIIBGBHMZ-UHFFFAOYSA-N,BXADJNIIBGBHMZ,S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1Cc1ccco1,geom_drugs,True,batch7,-5.827839374542236,0.2543635070323944,3.241509437561035,2.3610951900482178,1.394611120223999,1.0148817300796509,1.0,1.0,0.5909090638160706,0.0,2.3030872344970703,0.0,0.0,4.453190803527832,0.7306417226791382,0.0,0.5021990537643433,0.0,0.0,8.0,26.0,2.0,0.0,0.0,0.1366071850061416,-5.827839374542236
BXDJGNOSYSCKOH-UHFFFAOYSA-N,BXDJGNOSYSCKOH,Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccco3)C2)cc1,geom_drugs,True,batch7,-4.7192487716674805,0.2401568740606308,3.8436670303344727,2.5086019039154053,1.1040892601013184,1.1672544479370115,1.0,0.9970521926879884,0.4615384638309479,1.0,2.0081512928009033,0.0,0.0,4.310706615447998,0.8192204236984253,0.0,0.2407802790403366,1.0,0.9624122977256776,10.0,20.0,2.0,2.0,0.0,0.2308839261531829,-4.7192487716674805
BXGYOPKWZSTSLD-UHFFFAOYSA-N,BXGYOPKWZSTSLD,O=C1CNC(=S)N1CCc1ccc(O)c(O)c1,geom_drugs,True,batch7,-7.1873650550842285,0.3499128222465515,0.2562936842441559,1.9895638227462769,3.28084397315979,0.7641290426254272,1.0,1.0,1.0,1.0,2.0048561096191406,0.0,0.0,4.006439208984375,0.3759979903697967,0.0,0.4792375564575195,1.0,0.6933137774467468,7.0,19.0,5.0,3.0,0.2133333384990692,0.177213042974472,-7.1873650550842285
BXMJFCPTYHVVNV-UHFFFAOYSA-N,BXMJFCPTYHVVNV,COc1ccc(Nc2cc(Cl)nc(N)n2)cc1,geom_drugs,True,batch7,-6.299620151519775,0.3455422222614288,2.4041452407836914,3.7463183403015137,2.473938226699829,0.7571325898170471,1.0,0.8454599976539612,0.7647058963775635,2.0,1.8615301847457888,0.0,0.0,5.573443412780762,0.2635522186756134,0.0,0.6180969476699829,0.0,0.0,4.0,16.0,4.0,3.0,0.1741333305835724,0.149750143289566,-6.299620151519775
BXSHJRBAPNPSRA-UHFFFAOYSA-N,BXSHJRBAPNPSRA,O=S1(=O)N=C2CCCCCN2C(c2ccc(Cl)cc2)N1,geom_drugs,True,batch7,-4.769357204437256,0.2820134460926056,4.106160640716553,3.004727363586426,0.8420113325119019,0.9260215163230896,0.9765886664390564,0.8276538848876953,0.449999988079071,1.0,1.731420397758484,0.0,0.0644888430833816,4.298549175262451,0.2920056581497192,0.1743983328342437,0.4229377806186676,0.0,0.0,9.0,19.0,2.0,1.0,0.0118000004440546,0.1912770271301269,-4.769357204437256
BXYINYBUTMVQPS-UHFFFAOYSA-N,BXYINYBUTMVQPS,Cc1cc(N2CCOCC2)nc(-c2ccccc2O)n1,geom_drugs,True,batch7,-5.258890628814697,0.2739174365997314,3.60964035987854,4.32228946685791,1.9078357219696045,0.8901505470275879,0.9724730849266052,0.7676295638084412,0.6000000238418579,0.0,2.1853816509246826,0.0,0.0,4.289885520935059,0.1658207327127456,0.0,0.9709132313728333,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1145307347178459,-5.258890628814697
BYBSIIMIZTXOTQ-UHFFFAOYSA-N,BYBSIIMIZTXOTQ,COc1ccc(C)cc1NC(=O)C(=O)N1CCCC1,geom_drugs,True,batch7,-5.364810943603516,0.2946008741855621,1.9354053735733032,3.2849268913269043,2.557281255722046,0.8782222270965576,1.0,0.8973469734191895,0.7368420958518982,0.0,2.287196397781372,0.0,0.0195415467023849,2.3209035396575928,0.0,0.0474128201603889,0.8021210432052612,0.0,0.0,5.0,18.0,5.0,3.0,0.0,0.1910738795995712,-5.364810943603516
BYCMJLUWFHDODS-UHFFFAOYSA-N,BYCMJLUWFHDODS,C=CCOc1ccc(CNc2nccs2)cc1,geom_drugs,True,batch7,-3.172255277633667,0.328509509563446,1.3412203788757324,2.880713701248169,2.3805389404296875,0.8051326274871826,1.0,1.0,0.8823529481887817,0.0,2.2739129066467285,0.0,0.0,4.5985894203186035,0.4060946106910705,0.0,0.8440602421760559,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.1792383193969726,-3.172255277633667
BYJKSFBUNCJUOY-UHFFFAOYSA-N,BYJKSFBUNCJUOY,COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1,geom_drugs,True,batch7,-5.941127777099609,0.2942399084568023,1.7436420917510986,1.40146803855896,2.8039722442626953,0.8605591654777527,1.0,0.9929835200309752,0.7894737124443054,0.0,2.310538530349731,0.0,0.0,3.352125883102417,0.3381336033344269,0.0,0.313296765089035,0.0,0.0,6.0,18.0,4.0,2.0,0.0,0.202703908085823,-5.941127777099609
BYSZARZHVKVRGF-UHFFFAOYSA-O,BYSZARZHVKVRGF,Fc1ccc(OCCCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch7,-5.262166976928711,0.3405227661132812,1.2362446784973145,0.9536314010620116,2.426731824874878,0.8806881904602051,1.0,1.0,0.7222222089767456,0.0,2.223846673965454,0.0,0.1239903643727302,2.7319090366363525,0.8925791382789612,0.130971685051918,1.0,0.0,0.0,9.0,26.0,2.0,2.0,0.0,0.1536411494016647,-5.262166976928711
BYZMKNREIRLNCQ-UHFFFAOYSA-N,BYZMKNREIRLNCQ,CCc1sc(C(=O)Nc2ncccc2O)cc1C,geom_drugs,True,batch7,-5.305659294128418,0.3073733448982239,0.5930637121200562,2.1976194381713867,3.0759196281433105,0.8212760090827942,1.0,0.863266110420227,0.8888888955116272,1.0,2.011741876602173,0.0,0.0,3.1338422298431396,0.5798707008361816,0.0,0.2254852652549743,0.0,0.0,3.0,13.0,4.0,2.0,0.0370000004768371,0.1293511241674423,-5.305659294128418
BZWUEJYBGRFDLO-UHFFFAOYSA-O,BZWUEJYBGRFDLO,Cc1ccccc1-c1nnc(C[NH+]2CCC(C)CC2)o1,geom_drugs,True,batch7,-5.4328413009643555,0.2745194733142853,2.674692153930664,3.925691127777099,2.052788734436035,0.9595412015914916,1.0,0.94516521692276,0.699999988079071,0.0,2.2464520931243896,0.0,0.0293552745133638,4.992110729217529,0.2696636021137237,0.1310442090034485,0.7518503665924072,0.0,0.0,6.0,17.0,4.0,2.0,0.0,0.1532535403966903,-5.4328413009643555
BZZCYJLFNYBIEG-MDWZMJQESA-N,BZZCYJLFNYBIEG,O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccccc1F,geom_drugs,True,batch7,-7.018415451049805,0.2894260287284851,1.3547790050506592,2.965486764907837,2.8062756061553955,0.8899784684181213,1.0,1.0,0.8571428656578064,0.0,2.190279245376587,0.0,0.0190188307315111,2.386143684387207,0.0591174513101577,0.0448878593742847,0.7048377990722656,0.0,0.0,5.0,22.0,4.0,1.0,0.0,0.1313426345586776,-7.018415451049805
CACLSACREDIJKA-UHFFFAOYSA-N,CACLSACREDIJKA,Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2)c1C,geom_drugs,True,batch7,-5.880608558654785,0.2851392030715942,2.509047508239746,2.186124086380005,2.843116044998169,1.0216200351715088,1.0,1.0,0.6363636255264282,0.0,2.2530808448791504,0.0,0.0695320144295692,4.117666244506836,0.3307884335517883,0.0858254060149192,0.4646732211112976,0.0,0.0,7.0,22.0,4.0,1.0,0.0,0.1721663028001785,-5.880608558654785
CAIABYZABFPZGO-UHFFFAOYSA-N,CAIABYZABFPZGO,COc1cc(NC(=S)N2CCOCC2)c(OC)cc1Cl,geom_drugs,True,batch7,-5.136043548583984,0.2385006994009018,4.134372711181641,4.093922138214111,0.8202926516532898,0.9622939229011536,0.9507184028625488,0.8073705434799194,0.550000011920929,1.0,1.9573965072631836,0.0,0.0,5.761434555053711,0.3537193238735199,0.0,0.7761008739471436,0.0,0.0,7.0,14.0,2.0,4.0,0.0,0.1610491722822189,-5.136043548583984
CAJFYOWOWWVUCI-UHFFFAOYSA-N,CAJFYOWOWWVUCI,Cc1ccc2[nH]c(C)c(CC(=O)NCc3ccccc3)c2c1,geom_drugs,True,batch7,-5.837872505187988,0.2342539876699447,4.2565202713012695,5.442544937133789,2.8029747009277344,1.0162581205368042,1.0,0.9192217588424684,0.5,2.0,1.8852089643478391,0.0,0.0,6.77507209777832,0.0698518306016922,0.0,0.4335038065910339,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.1813284307718277,-5.837872505187988
CAQCNYSPSPSZGX-UHFFFAOYSA-N,CAQCNYSPSPSZGX,CCCN(CCC)c1nc2ccccc2[nH]c1=O,geom_drugs,True,batch7,-6.795361518859863,0.2957563400268554,2.0649921894073486,1.5269815921783447,2.325632095336914,0.8611899614334106,1.0,1.0,0.8333333134651184,1.0,2.0879597663879395,0.0,0.0263085234910249,1.2005698680877686,0.8288146257400513,0.0714732483029365,1.0,0.0,0.0,8.0,25.0,4.0,1.0,0.0,0.1150888726115226,-6.795361518859863
CAUMIYXIJPXECZ-UHFFFAOYSA-N,CAUMIYXIJPXECZ,O=C(CN1CCCC1)Nc1ccccc1Sc1ccccc1,geom_drugs,True,batch7,-6.1345977783203125,0.2551198601722717,3.2613630294799805,3.793790817260742,2.085118293762207,1.0420072078704834,1.0,1.0,0.6363636255264282,1.0,2.035682439804077,0.0,0.0278146937489509,5.6238861083984375,0.4336678683757782,0.1208283081650734,1.0,0.0,0.0,4.0,20.0,1.0,2.0,0.0,0.2919320464134216,-6.1345977783203125
CAWSVFVFDPTCOZ-UHFFFAOYSA-N,CAWSVFVFDPTCOZ,COc1cc2c(cc1OC)CN(Cc1ccccc1)CC2,geom_drugs,True,batch7,-5.683761119842529,0.2772015929222107,4.02816104888916,5.079049587249756,2.569932460784912,0.986265242099762,1.0,1.0,0.523809552192688,0.0,2.2175798416137695,0.0,0.0443087741732597,4.672290325164795,0.0,0.1523590087890625,0.7923896312713623,0.0,0.0,5.0,20.0,1.0,1.0,0.0,0.1428723037242889,-5.683761119842529
CBLVOFHIHMDDAP-UHFFFAOYSA-N,CBLVOFHIHMDDAP,CCC1Sc2ccccc2N(CC(=O)NC2CC2)C1=O,geom_drugs,True,batch7,-4.3931965827941895,0.2439789324998855,4.13750696182251,4.27938175201416,1.0497307777404783,0.944516122341156,0.958688735961914,0.6979365348815918,0.550000011920929,1.0,2.0741889476776123,0.0,0.0,5.253726959228516,0.1342995762825012,0.0,0.6923207640647888,0.0,0.0,4.0,13.0,4.0,2.0,0.0,0.2080937623977661,-4.3931965827941895
CBUXLBWPDJERIO-UHFFFAOYSA-N,CBUXLBWPDJERIO,Cc1ccc(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch7,-4.2035040855407715,0.2706304788589477,3.979692697525024,4.4464430809021,1.533401608467102,1.2665232419967651,1.0,1.0,0.4814814925193786,0.0,2.268401861190796,0.0,0.0458225831389427,4.422169208526611,0.0,0.1331329941749572,0.3450154662132263,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.2951498329639435,-4.2035040855407715
CBXSUSDOVAZMAR-MDWZMJQESA-N,CBXSUSDOVAZMAR,O=C1N/C(=C/c2cccs2)C(=O)N1Cc1ccc(F)cc1,geom_drugs,True,batch7,-6.439786434173584,0.2899069488048553,1.0652014017105105,2.4222400188446045,2.8592190742492676,0.8918709754943848,1.0,1.0,0.761904776096344,0.0,2.2144789695739746,0.0,0.0217456836253404,3.516763210296631,0.0,0.0445961318910121,0.4833392798900604,0.0,0.0,2.0,19.0,4.0,1.0,0.0,0.1698334813117981,-6.439786434173584
CCASEKSAASJWGD-UHFFFAOYSA-N,CCASEKSAASJWGD,CC(=O)c1cccc(NC(=O)Nc2cccs2)c1,geom_drugs,True,batch7,-5.49471378326416,0.3096510767936706,3.2816333770751953,4.249874591827393,2.6615307331085205,0.807627260684967,1.0,0.8454599976539612,0.6666666865348816,2.0,1.869546890258789,0.0,0.0064835725352168,5.402866840362549,0.1668740063905716,0.0436225570738315,0.7423211932182312,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1391890197992324,-5.49471378326416
CCASRPVWNMDLJA-OQLLNIDSSA-N,CCASRPVWNMDLJA,Cc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1,geom_drugs,True,batch7,-5.1776814460754395,0.2989310324192047,2.294586420059204,1.8470556735992432,2.893263578414917,0.8344946503639221,1.0,0.8195165395736694,0.6666666865348816,1.0,1.8666119575500488,0.0,0.0,3.944813966751098,0.5442313551902771,0.0,0.745069682598114,0.0,0.0,7.0,14.0,3.0,0.0,0.0,0.1185939013957977,-5.1776814460754395
CCBAQQBNNVZHPG-RBCZPYDQSA-N,CCBAQQBNNVZHPG,N=C1S/C(=C\c2ccccc2F)C(=O)N1c1ccc(F)cc1,geom_drugs,True,batch7,-6.7578959465026855,0.2720822095870971,1.4909934997558594,2.750464916229248,2.777963399887085,0.9148960709571838,1.0,0.991767406463623,0.7272727489471436,0.0,2.231419324874878,0.0,0.0,2.248915433883667,0.0233176928013563,0.0,0.7634138464927673,1.0,0.357110321521759,4.0,17.0,3.0,0.0,0.0,0.3876928091049194,-6.7578959465026855
CCDISHCCSBCXAE-UHFFFAOYSA-O,CCDISHCCSBCXAE,O=C(C1CCC[NH+](Cc2ccccc2)C1)N1CCc2ccccc2C1,geom_drugs,True,batch7,-6.36570930480957,0.2598941922187805,1.925136923789978,3.1267807483673096,2.5746099948883057,1.186924695968628,1.0,1.0,0.6800000071525574,0.0,2.2896125316619873,0.0,0.0217765867710113,5.288697242736816,0.0,0.1296251118183136,1.0,0.0,0.0,6.0,28.0,3.0,1.0,0.0,0.2068558484315872,-6.36570930480957
CCKKDJCJMOCIGA-UHFFFAOYSA-N,CCKKDJCJMOCIGA,O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCO2,geom_drugs,True,batch7,-5.569674491882324,0.2887046933174133,1.1490538120269775,1.3110685348510742,2.990098476409912,0.8718566298484802,1.0,1.0,0.75,0.0,2.3304357528686523,0.0,0.0,0.5994693040847778,0.9395925402641296,0.0,1.0,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.1273941397666931,-5.569674491882324
CCKMCUUAZUYUCJ-UHFFFAOYSA-N,CCKMCUUAZUYUCJ,CCC(NC(=O)c1ccccc1O)c1ccccc1,geom_drugs,True,batch7,-5.507130146026611,0.28676837682724,1.8229947090148928,3.08411169052124,2.823798179626465,0.8760716915130615,1.0,1.0,0.7368420958518982,0.0,2.235938549041748,0.0,0.0,2.025562047958374,0.8983259201049805,0.0,1.0,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.1509110331535339,-5.507130146026611
CCLWZYQBFWCPOO-UHFFFAOYSA-N,CCLWZYQBFWCPOO,CCC(Oc1ccccc1)C(=O)Nc1ccccn1,geom_drugs,True,batch7,-5.7558465003967285,0.282414823770523,3.4423258304595947,2.851184368133545,3.1320934295654297,0.8641720414161682,1.0,1.0,0.6315789222717285,1.0,1.696619749069214,0.0,0.0,3.4046592712402344,0.6137369275093079,0.0,0.6961847543716431,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.2658376395702362,-5.7558465003967285
CCPNJRIWEPMIFF-UHFFFAOYSA-N,CCPNJRIWEPMIFF,O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccccc1,geom_drugs,True,batch7,-5.90760612487793,0.2983307242393493,1.1462305784225464,1.0806512832641602,2.529236316680908,0.8591541051864624,1.0,1.0,0.8095238208770752,0.0,2.3474209308624268,0.0,0.0074824378825724,4.562817573547363,0.8127543330192566,0.0119040235877037,0.4972207546234131,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.1549161225557327,-5.90760612487793
CCPUKZMNRSCEHN-UHFFFAOYSA-N,CCPUKZMNRSCEHN,Cc1ccccc1C(=O)NC(C)c1ccc2c(c1)CCCC2,geom_drugs,True,batch7,-5.762012481689453,0.2522535324096679,2.712836742401123,3.841106414794922,1.907046914100647,1.0492902994155884,1.0,1.0,0.6818181872367859,0.0,2.1987552642822266,0.0,0.0,2.6184275150299072,0.0,0.0,0.577883243560791,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.1635504961013794,-5.762012481689453
CCXFQMZSQXHYKQ-UHFFFAOYSA-N,CCXFQMZSQXHYKQ,CCc1ccc(O)c(N=Cc2cccc(C)c2O)c1,geom_drugs,True,batch7,-5.948883533477783,0.3373323976993561,0.9956521391868592,2.5346219539642334,2.74605393409729,0.8738064765930176,1.0,1.0,0.7894737124443054,1.0,1.8332213163375857,0.0,0.1322934776544571,2.7224576473236084,0.7128612399101257,0.1400548815727234,1.0,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.1488412916660308,-5.948883533477783
CDLAWMHMQXCIAA-UHFFFAOYSA-O,CDLAWMHMQXCIAA,Cc1cccc(C(=O)OC(C)C[NH+]2C(C)CCCC2C)c1,geom_drugs,True,batch7,-4.752696514129639,0.2689749300479889,3.403428792953491,3.0220468044281006,1.862020492553711,1.0707670450210571,0.9354026317596436,0.7976417541503906,0.4761904776096344,0.0,2.1887004375457764,0.0,0.0748257786035537,3.3076276779174805,0.4779238700866699,0.0750427842140197,0.4162538349628448,0.0,0.0,7.0,16.0,2.0,2.0,0.0,0.1494719237089157,-4.752696514129639
CDNLWJKHJRCMDV-UHFFFAOYSA-N,CDNLWJKHJRCMDV,COc1ccc(C(C#N)=C2C=CC(=NO)C=C2)cc1,geom_drugs,True,batch7,-4.670322418212891,0.3677195608615875,4.056437969207764,4.06928825378418,0.7779412865638733,0.8298781514167786,0.9369208812713624,0.7935730814933777,0.5789473652839661,0.0,2.332392930984497,0.0,0.1592953652143478,2.4655656814575195,0.6371095180511475,0.1822917759418487,0.3866422772407532,0.0,0.0,0.0,14.0,2.0,2.0,0.0467500016093254,0.1337092071771621,-4.670322418212891
CDOYQXQJVXWBCL-UHFFFAOYSA-N,CDOYQXQJVXWBCL,CCc1nc2ccc(C)cc2c(C(=O)NC2CCCCC2C)c1C,geom_drugs,True,batch7,-4.733760356903076,0.2501305043697357,4.565942764282227,5.773425102233887,2.4729979038238525,1.1745089292526243,1.0,0.953302562236786,0.4166666567325592,0.0,2.295093774795532,0.0,0.0,5.301490783691406,0.1295315772294998,0.0,0.8097971677780151,0.0,0.0,5.0,22.0,2.0,0.0,0.0,0.1336122304201126,-4.733760356903076
CDQHRZRAMWXLIA-UHFFFAOYSA-N,CDQHRZRAMWXLIA,CC1(C)CC(C)(c2ccc(O)cc2O)N(c2cccc(Cl)c2)C(=S)N1,geom_drugs,True,batch7,-4.091503620147705,0.1676168590784073,5.58499813079834,6.284028053283691,1.456751823425293,1.1830824613571167,0.7100487351417542,0.5463443398475647,0.3199999928474426,1.0,1.5410085916519165,0.0,0.0,4.890808582305908,0.0,0.0,1.0,0.0,0.0,2.0,10.0,2.0,2.0,0.0,0.2702225744724273,-4.091503620147705
CEMWDBKNMIMGOU-UHFFFAOYSA-N,CEMWDBKNMIMGOU,Cc1ccc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c(Br)c1,geom_drugs,True,batch7,-6.058952808380127,0.2649763822555542,1.3864753246307373,1.3947409391403198,2.799734592437744,0.919139802455902,1.0,1.0,0.8181818127632141,1.0,2.0867505073547363,0.0,0.0092796375975012,3.538437843322754,0.6490136981010437,0.0095492014661431,0.4178042411804199,1.0,0.3017981052398681,7.0,20.0,3.0,2.0,0.0,0.314918041229248,-6.058952808380127
CEYPKJQEJNQHFO-UHFFFAOYSA-N,CEYPKJQEJNQHFO,COc1cc(C)c(NC(=O)C(=S)N2CCCC2)cc1C,geom_drugs,True,batch7,-5.618560791015625,0.2488510906696319,3.3424012660980225,4.311157703399658,2.962730884552002,0.9745662808418274,1.0,1.0,0.6499999761581421,1.0,1.8479808568954468,0.0,0.0,5.344196796417236,0.2396297305822372,0.0,0.6369384527206421,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.1977154463529586,-5.618560791015625
CFIYJXLBYHAXKF-OVCLIPMQSA-N,CFIYJXLBYHAXKF,CC(C)NC(=S)N/N=C/C1=CCC2CC1C2(C)C,geom_drugs,True,batch7,-5.83265495300293,0.2541379630565643,2.6740400791168213,2.239785432815552,3.1092753410339355,0.9452903270721436,1.0,1.0,0.6666666865348816,1.0,1.905789494514465,0.0,0.0,3.929478645324707,0.6047855019569397,0.0,0.3050225675106048,0.0,0.0,7.0,24.0,2.0,0.0,0.0,0.2286112606525421,-5.83265495300293
CFMJVOSEWRJGEP-SECBINFHSA-N,CFMJVOSEWRJGEP,COC(=O)[C@H]1CN(C(=O)c2ccccc2)C(=O)N1,geom_drugs,True,batch7,-7.252738952636719,0.3506838381290436,0.718659520149231,2.143129587173462,3.14544415473938,0.773620069026947,1.0,1.0,0.9444444179534912,1.0,2.0484468936920166,0.0,0.0185073856264352,3.9109537601470943,0.0,0.0420004725456237,0.2875218689441681,0.0,0.0,4.0,19.0,6.0,1.0,0.2618333399295807,0.1830910742282867,-7.252738952636719
CFMMQIQAJHLTTL-XNTDXEJSSA-N,CFMMQIQAJHLTTL,O=S(=O)(N/N=C/c1ccccc1F)c1ccccc1,geom_drugs,True,batch7,-5.150306701660156,0.3111385703086853,0.5735831260681152,2.201498746871948,2.9391298294067383,0.8309390544891357,1.0,0.9658239483833312,0.8947368264198303,0.0,2.33908748626709,0.0,0.0,3.241995334625244,0.0,0.0,0.8788196444511414,0.0,0.0,2.0,16.0,4.0,0.0,0.0,0.1535687446594238,-5.150306701660156
CFPJVGNMBPOINZ-UHFFFAOYSA-N,CFPJVGNMBPOINZ,Cc1ccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c(C)c1,geom_drugs,True,batch7,-7.541574478149414,0.2440789341926574,2.4217100143432617,3.4578263759613037,2.9680869579315186,1.018523335456848,1.0,1.0,0.6521739363670349,1.0,1.9898546934127808,0.0,0.0,3.558643102645874,0.3102370798587799,0.0,0.7706430554389954,0.0,0.0,4.0,25.0,2.0,2.0,0.0,0.1975442767143249,-7.541574478149414
CFTNFDSEYGKMCU-UHFFFAOYSA-N,CFTNFDSEYGKMCU,COc1ccc(CNC(=O)c2ccncc2)cc1,geom_drugs,True,batch7,-5.522624492645264,0.3279972076416015,0.7702200412750244,2.232703685760498,3.1752030849456787,0.8058494329452515,1.0,1.0,0.8333333134651184,0.0,2.227834463119507,0.0,0.0,3.719533443450928,0.2659635245800018,0.0,0.3319590389728546,0.0,0.0,10.0,20.0,3.0,2.0,0.0,0.1404909044504165,-5.522624492645264
CFVDXHSQQLTGMR-UHFFFAOYSA-O,CFVDXHSQQLTGMR,Cc1ccc(Cl)c(OCC[NH+]2CCc3ccccc3C2)c1,geom_drugs,True,batch7,-5.760201930999756,0.2791129350662231,1.730637550354004,3.2901828289031982,2.6935811042785645,1.0172903537750244,1.0,1.0,0.6666666865348816,0.0,2.2093186378479004,0.0,0.0554211810231208,3.816275119781494,0.0,0.1218825429677963,0.6710245609283447,0.0,0.0,2.0,23.0,2.0,2.0,0.0,0.1951938569545745,-5.760201930999756
CFYVRWGQGFBSSD-UHFFFAOYSA-N,CFYVRWGQGFBSSD,CC1(C)CN=C(N(Cc2ccccc2)C(=O)Nc2ccccc2)S1,geom_drugs,True,batch7,-5.251729488372803,0.2683964371681213,3.304434299468994,3.9018499851226807,1.604371428489685,1.1179068088531494,1.0,0.9232904314994812,0.5833333134651184,0.0,2.2901840209960938,0.0,0.0397350341081619,3.694129705429077,0.379142165184021,0.0422360599040985,0.8377298712730408,0.0,0.0,7.0,19.0,4.0,1.0,0.0,0.1862497478723526,-5.251729488372803
CFZSTAZHERQKDY-UHFFFAOYSA-N,CFZSTAZHERQKDY,Clc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1,geom_drugs,True,batch7,-5.889793395996094,0.3150049448013305,1.919842004776001,3.40156888961792,2.224163293838501,1.0178924798965454,1.0,1.0,0.6666666865348816,0.0,2.3070130348205566,0.0,0.1352842450141906,3.0909578800201416,0.6393830180168152,0.1356869786977768,1.0,0.0,0.0,4.0,26.0,2.0,2.0,0.0,0.1678577810525894,-5.889793395996094
CGMYLGJTNSIHMF-ZHACJKMWSA-N,CGMYLGJTNSIHMF,CSc1cccc(NC(=O)/C=C/c2ccccc2)c1,geom_drugs,True,batch7,-5.484201908111572,0.2694436609745025,3.760636568069458,5.0357465744018555,2.963784456253052,0.8936200737953186,1.0,0.7716982960700989,0.5789473652839661,1.0,1.8959357738494873,0.0,0.0,5.127895355224609,0.1667779684066772,0.0,0.6625264883041382,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1482595205307006,-5.484201908111572
CGNXHLMIDNSTOX-UHFFFAOYSA-N,CGNXHLMIDNSTOX,C=CCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O,geom_drugs,True,batch7,-6.172495365142822,0.2754529416561126,2.436091899871826,3.56264066696167,2.9610447883605957,0.8790251016616821,1.0,1.0,0.7368420958518982,1.0,1.7521214485168457,0.0,0.0,2.488971471786499,0.7860180139541626,0.0,1.0,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.2421378642320633,-6.172495365142822
CGSFAAFREOQVKX-UHFFFAOYSA-N,CGSFAAFREOQVKX,Cc1cccc(NC(=O)C2CC(=O)OC23CCCC3)c1,geom_drugs,True,batch7,-5.597934722900391,0.2585294842720032,3.608586311340332,3.70592737197876,1.3877170085906982,0.9179928302764891,0.9888078570365906,0.8454599976539612,0.550000011920929,1.0,2.023237943649292,0.0,0.000414276466472,7.177785396575928,0.1774401515722274,0.0432769246399402,0.6936241388320923,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.2061586529016494,-5.597934722900391
CHGQAWXILJBOEP-UHFFFAOYSA-O,CHGQAWXILJBOEP,O=C(c1cccc(F)c1)N1CCC([NH+]2CCOCC2)CC1,geom_drugs,True,batch7,-6.645524501800537,0.3087528645992279,1.6659305095672607,2.844681739807129,2.0573508739471436,0.9832544922828674,1.0,1.0,0.761904776096344,0.0,2.2942845821380615,0.0,0.1135700568556785,3.625810861587525,0.6688006520271301,0.1188364997506141,1.0,0.0,0.0,9.0,27.0,3.0,3.0,0.0,0.1626967787742614,-6.645524501800537
CHILCFMQWMQVAL-UHFFFAOYSA-N,CHILCFMQWMQVAL,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O,geom_drugs,True,batch7,-4.390321254730225,0.2580074369907379,2.369802474975586,3.706549406051636,2.6607744693756104,0.9822221994400024,1.0,0.9548940062522888,0.5600000023841858,0.0,2.2687277793884277,0.0,0.000501386646647,6.3125152587890625,0.1714729964733123,0.0112989181652665,0.8249996900558472,0.0,0.0,2.0,16.0,3.0,2.0,0.0,0.1191668137907981,-4.390321254730225
CHLPBTYHUZCEQX-UHFFFAOYSA-N,CHLPBTYHUZCEQX,CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Br)CC1,geom_drugs,True,batch7,-6.14200496673584,0.3209995031356811,1.0279496908187866,2.38370943069458,2.8522799015045166,0.9821648597717284,1.0,1.0,0.761904776096344,0.0,2.350752115249634,0.0,0.1404669135808944,3.5989949703216553,0.7597551345825195,0.1461701393127441,0.6084908246994019,0.0,0.0,7.0,19.0,5.0,2.0,0.0,0.129413366317749,-6.14200496673584
CHNWVENRMYNFAF-UHFFFAOYSA-N,CHNWVENRMYNFAF,COc1ccc(OC)c(NC(=O)Cc2cccs2)c1,geom_drugs,True,batch7,-5.629768371582031,0.2656803727149963,2.9355030059814453,3.795832395553589,1.6951931715011597,0.878508985042572,1.0,0.94516521692276,0.7368420958518982,2.0,1.7074544429779053,0.0,0.0,3.3740081787109375,0.4183882176876068,0.0,0.3404284417629242,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.162189319729805,-5.629768371582031
CHQXNPVEBQOTJA-UHFFFAOYSA-N,CHQXNPVEBQOTJA,CCCN1CCN(C(=O)c2ccccc2-c2nc3ccccc3s2)CC1,geom_drugs,True,batch7,-4.764786243438721,0.1977396458387375,4.550710678100586,5.048964977264404,1.9329898357391355,1.2092043161392212,0.8688662052154541,0.7198113203048706,0.3846153914928436,2.0,1.9099090099334717,0.0,0.0010460263583809,7.243735790252685,0.1124562174081802,0.1247229725122451,0.5993660688400269,0.0,0.0,5.0,13.0,1.0,2.0,0.0,0.2073790431022644,-4.764786243438721
CHRKMONOOHNWHG-UHFFFAOYSA-O,CHRKMONOOHNWHG,COc1ccccc1N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch7,-6.4040632247924805,0.2684972584247589,1.9976240396499632,3.04305648803711,3.1538472175598145,1.010408639907837,1.0,1.0,0.7142857313156128,0.0,2.2283945083618164,0.0,0.0305793453007936,5.023520469665527,0.0,0.140439748764038,0.383513867855072,0.0,0.0,6.0,29.0,3.0,2.0,0.0,0.2511591911315918,-6.4040632247924805
CHRORWUSUCGNSV-UHFFFAOYSA-N,CHRORWUSUCGNSV,O=C(NNc1cccc(Cl)n1)Nc1ccccc1F,geom_drugs,True,batch7,-6.55215311050415,0.32253497838974,1.9284439086914065,3.0039334297180176,1.9510501623153689,0.8132473230361938,1.0,0.8442438840866089,0.7368420958518982,1.0,1.7750136852264404,0.0,0.0216237623244524,3.3332419395446777,0.0,0.0434398986399173,0.2995645403861999,0.0,0.0,3.0,14.0,4.0,1.0,0.0806666687130928,0.2128110826015472,-6.55215311050415
CHSXDIVSIPLISQ-UHFFFAOYSA-N,CHSXDIVSIPLISQ,O=C(COc1ccccc1)NC1CCSC1=O,geom_drugs,True,batch7,-5.654731273651123,0.3450921177864074,1.4254722595214844,2.894237756729126,2.8644392490386963,0.7829104065895081,1.0,0.9970521926879884,0.7647058963775635,0.0,2.191013813018799,0.0,0.0,3.144641876220703,0.0,0.0,0.7596282958984375,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1891361325979232,-5.654731273651123
CHYIFIPQVQXJOU-UHFFFAOYSA-N,CHYIFIPQVQXJOU,Cc1cccc(N2CCN(Cc3ccc(Br)o3)CC2)c1C,geom_drugs,True,batch7,-6.312036037445068,0.3036465346813202,3.111424684524536,2.807743549346924,2.278510570526123,1.036272406578064,1.0,1.0,0.6666666865348816,0.0,2.309042453765869,0.0,0.112744428217411,4.129777908325195,0.6739246845245361,0.1399444192647934,0.3512590527534485,0.0,0.0,11.0,28.0,2.0,2.0,0.0,0.1265430003404617,-6.312036037445068
CIMAKSUDEBKKMK-UHFFFAOYSA-N,CIMAKSUDEBKKMK,CC(=O)CCC(=O)NCCc1ccccc1F,geom_drugs,True,batch7,-4.750910758972168,0.3313860595226288,2.196995973587036,3.492192029953003,2.717095375061035,0.801146924495697,1.0,0.9751774072647096,0.7058823704719543,0.0,2.1956796646118164,0.0,0.0,2.514040470123291,0.0,0.0,0.3916251063346863,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.1367345303297042,-4.750910758972168
CIWRDWAUUPZWBL-UHFFFAOYSA-N,CIWRDWAUUPZWBL,CC(C)C(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12,geom_drugs,True,batch7,-5.267612934112549,0.2039868533611297,4.506199359893799,5.049315452575684,1.7027950286865234,1.1431398391723633,0.8948096632957458,0.8073705434799194,0.4000000059604645,2.0,1.8023394346237185,0.0,0.0,6.47459602355957,0.0316946357488632,0.0,0.5288373231887817,0.0,0.0,6.0,13.0,1.0,1.0,0.0,0.2154877632856369,-5.267612934112549
CJDSIMNGKXVUAS-UHFFFAOYSA-N,CJDSIMNGKXVUAS,Cc1cccc(NC(=O)CCn2nc(C)cc2C)c1,geom_drugs,True,batch7,-5.171201705932617,0.2786259055137634,1.8283820152282717,3.0550801753997803,2.722841262817383,0.8957706093788147,1.0,1.0,0.7894737124443054,0.0,2.258819103240967,0.0,0.0,3.570162057876587,0.3299643993377685,0.0,0.7835313081741333,0.0,0.0,10.0,23.0,4.0,1.0,0.0,0.1865104585886001,-5.171201705932617
CJOZWYPAQFUNMT-UHFFFAOYSA-N,CJOZWYPAQFUNMT,C=CCc1c(Cl)nc(C)nc1NCc1ccccc1,geom_drugs,True,batch7,-4.961284637451172,0.2459698170423507,3.661352634429931,4.499074935913086,2.030625581741333,0.9035412073135376,0.9206330180168152,0.7716982960700989,0.5263158082962036,1.0,1.870122313499451,0.0,0.0,3.6818106174468994,0.5635813474655151,0.0,0.8823854327201843,0.0,0.0,6.0,15.0,2.0,1.0,0.0,0.1499181687831878,-4.961284637451172
CJSBBECUJITPTA-UHFFFAOYSA-N,CJSBBECUJITPTA,Oc1c(Br)cc(C2N=C(c3ccccc3)NO2)cc1Br,geom_drugs,True,batch7,-4.707901954650879,0.2727364599704742,2.4485530853271484,3.933437824249267,2.32773756980896,0.9128028750419616,1.0,1.0,0.75,0.0,2.373643398284912,0.0,0.0,8.334158897399902,0.0600550472736358,0.0,0.6443867683410645,0.0,0.0,2.0,19.0,3.0,2.0,0.0,0.0782140791416168,-4.707901954650879
CKBQIGHTRVEAAC-UHFFFAOYSA-N,CKBQIGHTRVEAAC,CCC(CC)NC(=O)c1ccc2nc[nH]c2c1,geom_drugs,True,batch7,-5.728813648223877,0.3197660744190216,0.2022239565849304,1.573066234588623,3.23915958404541,0.8033835291862488,1.0,1.0,0.9411764740943908,1.0,1.819090723991394,0.0,0.0,2.272766590118408,0.0,0.0,0.5231425762176514,0.0,0.0,4.0,21.0,4.0,2.0,0.0,0.074353352189064,-5.728813648223877
CKLZWCCPNQVFRA-UHFFFAOYSA-N,CKLZWCCPNQVFRA,CC(C)N(NC(=O)c1cccc2ccccc12)C(C)C,geom_drugs,True,batch7,-4.855813503265381,0.25865438580513,3.5212903022766113,3.919066429138184,1.3976842164993286,0.9759140014648438,1.0,1.0,0.699999988079071,0.0,2.2941653728485107,0.0,0.0,4.247991561889648,0.2452758848667144,0.0,0.7834740877151489,0.0,0.0,12.0,27.0,3.0,0.0,0.0,0.1165138706564903,-4.855813503265381
CKQDXSSFFLKDFN-UHFFFAOYSA-N,CKQDXSSFFLKDFN,COc1ccccc1CC(=O)NC1CCCCCC1,geom_drugs,True,batch7,-6.050824165344238,0.2647648453712463,1.005110263824463,2.538567304611206,2.817047357559204,0.9424515962600708,1.0,1.0,0.8421052694320679,0.0,2.2607839107513428,0.0,0.0,2.4974234104156494,0.0,0.0,0.6449435949325562,0.0,0.0,7.0,27.0,3.0,2.0,0.0,0.1763529777526855,-6.050824165344238
CKTWSEFPYXPJJG-UHFFFAOYSA-N,CKTWSEFPYXPJJG,Cc1cccc(NP(C)(=O)c2nc3c(s2)CCCC3)c1,geom_drugs,True,batch7,-5.134898662567139,0.2543008029460907,4.151861667633057,3.334949254989624,0.0450190529227256,0.9788674116134644,0.9842587113380432,0.7238799929618835,0.5,0.0,2.1118030548095703,0.0,0.0,5.109905242919922,0.3312802612781524,0.0,0.7701563835144043,0.0,0.0,9.0,15.0,1.0,1.0,0.0,0.095819391310215,-5.134898662567139
CKYAOVHGGIPVSJ-UHFFFAOYSA-N,CKYAOVHGGIPVSJ,CC1=C(C(=O)N2CCOCC2)C(c2cccc3ccccc23)NC(=S)N1,geom_drugs,True,batch7,-5.053873062133789,0.2401330024003982,3.6708672046661377,4.097743511199951,1.3189927339553833,1.173763394355774,1.0,1.0,0.5384615659713745,1.0,1.6878807544708252,0.0,0.0,3.912941932678222,0.1973737180233001,0.0,1.0,0.0,0.0,10.0,22.0,4.0,3.0,0.0,0.2294539660215377,-5.053873062133789
CKZSYNAGRBPZAA-UHFFFAOYSA-N,CKZSYNAGRBPZAA,CC(=O)Nc1ccc(CN2CCCCCCC2)cc1,geom_drugs,True,batch7,-6.041641712188721,0.2811858057975769,1.5116956233978271,2.86990737915039,3.090089797973633,0.9567598700523376,1.0,1.0,0.7368420958518982,1.0,1.9928897619247437,0.0,0.0652538239955902,4.780804634094238,0.0,0.1218780055642128,1.0,1.0,0.9971526265144348,10.0,22.0,3.0,1.0,0.0,0.1650786250829696,-6.041641712188721
CKZXADVHFFKWKQ-UHFFFAOYSA-N,CKZXADVHFFKWKQ,COc1ccccc1C(=O)C(O)c1ccccc1OC,geom_drugs,True,batch7,-4.876522064208984,0.2770101726055145,0.8824971318244934,1.088762640953064,2.5998921394348145,0.9001576900482178,1.0,1.0,0.8500000238418579,0.0,2.219902992248535,0.0,0.0,2.8316144943237305,0.202808141708374,0.0,0.4069791734218597,0.0,0.0,2.0,21.0,3.0,3.0,0.0,0.4993577599525451,-4.876522064208984
CLASAYRVNJFDTB-FQEVSTJZSA-N,CLASAYRVNJFDTB,S=C1NC[C@H](CC2CCCCC2)N1CCc1cccc2ccccc12,geom_drugs,True,batch7,-5.316058158874512,0.2500265836715698,4.309086322784424,5.180671691894531,2.008350372314453,1.2337777614593506,1.0,1.0,0.5199999809265137,0.0,2.1005606651306152,0.0,0.0,4.44127082824707,0.4975539147853851,0.0,1.0,0.0,0.0,8.0,27.0,2.0,2.0,0.0,0.1381704658269882,-5.316058158874512
CLOJSIRZNDJBSW-XYOKQWHBSA-N,CLOJSIRZNDJBSW,C/C(=N\NC(=O)c1ccn(C)n1)c1ccco1,geom_drugs,True,batch7,-5.046306610107422,0.3764567077159881,1.5836464166641235,3.1777613162994385,2.565408229827881,0.7436272501945496,1.0,0.8714034557342529,0.8235294222831726,0.0,2.402097463607788,0.0,0.0,2.783886432647705,0.0,0.0,0.5090609788894653,0.0,0.0,4.0,17.0,5.0,0.0,0.1724999994039535,0.1541905254125595,-5.046306610107422
CLUGLRBGSOIVLE-UHFFFAOYSA-N,CLUGLRBGSOIVLE,Cc1cc(NC(=O)C23CC4CC(CC(C4)C2)C3)n[nH]1,geom_drugs,True,batch7,-6.6634321212768555,0.2724712491035461,2.7550570964813232,2.077099561691284,2.5855255126953125,0.8860214948654175,1.0,1.0,0.6842105388641357,1.0,1.9436604976654053,0.0,0.0,2.530071496963501,0.6067324876785278,0.0,0.5185392498970032,0.0,0.0,8.0,26.0,2.0,1.0,0.0,0.0947249010205268,-6.6634321212768555
CMAKZYKJFVSLBM-UHFFFAOYSA-N,CMAKZYKJFVSLBM,COc1cc(NC(=O)c2ccccc2)cc(OC)c1,geom_drugs,True,batch7,-5.325667381286621,0.2995651960372925,2.6036956310272217,3.897225618362427,2.3680355548858643,0.850551962852478,1.0,0.9192217588424684,0.6315789222717285,0.0,2.3654820919036865,0.0,0.0,2.8599133491516113,0.0,0.0,0.3905014991760254,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1266014128923416,-5.325667381286621
CMNHXYAZDZPGGI-UHFFFAOYSA-N,CMNHXYAZDZPGGI,Cc1cccc(NC(=O)NC2CCCc3ccccc32)c1,geom_drugs,True,batch7,-5.355753421783447,0.2560161054134369,3.981322288513184,4.787049770355225,1.4678138494491575,0.9721577167510986,1.0,0.7716982960700989,0.523809552192688,1.0,1.9146808385849,0.0,0.015120156109333,4.375985145568848,0.2117968201637268,0.0427304171025753,0.827941358089447,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1430912017822265,-5.355753421783447
CMSCSUOXMWPINP-UHFFFAOYSA-N,CMSCSUOXMWPINP,Cc1cc(C(=O)NCCc2ccc(Cl)cc2)c(C)o1,geom_drugs,True,batch7,-5.40476655960083,0.2766503691673279,1.8595712184906008,2.1123204231262207,2.758260488510132,0.9011613130569458,1.0,1.0,0.7894737124443054,0.0,2.222562074661255,0.0,0.0,1.9899072647094729,0.1204481348395347,0.0,0.3659998774528503,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.1509408354759216,-5.40476655960083
CMXBLBDEIROVGW-UHFFFAOYSA-N,CMXBLBDEIROVGW,Cc1cnc(NC(=O)CSc2c(Cl)cccc2Cl)s1,geom_drugs,True,batch7,-4.656778812408447,0.2018278390169143,3.3328003883361816,4.098782539367676,1.7753452062606812,0.919885277748108,0.7649853229522705,0.47258260846138,0.4736842215061188,1.0,1.9729939699172976,0.0,0.0,4.430639266967773,0.2334117889404297,0.0,0.4437615871429443,0.0,0.0,3.0,9.0,3.0,1.0,0.0,0.1490339189767837,-4.656778812408447
CMYOELAEZMTMGH-UHFFFAOYSA-N,CMYOELAEZMTMGH,O=C1NN=C(c2ccccc2)CC1c1c[nH]c2ccccc12,geom_drugs,True,batch7,-6.32390832901001,0.2550570964813232,3.292740821838379,2.5023343563079834,2.546232223510742,0.9411612749099731,1.0,0.94516521692276,0.5909090638160706,1.0,1.9977397918701172,0.0,0.0,3.173438310623169,0.7399777770042419,0.0,0.7954639196395874,0.0,0.0,4.0,17.0,3.0,0.0,0.0,0.1447724848985672,-6.32390832901001
CNDXSKWUIWEEAS-UHFFFAOYSA-N,CNDXSKWUIWEEAS,Fc1ccc(N2CCN(Cc3cnc(Cl)s3)CC2)cc1,geom_drugs,True,batch7,-5.464012622833252,0.2870867848396301,1.2990410327911377,2.628807306289673,3.3106253147125244,0.9349964261054992,1.0,1.0,0.75,0.0,2.2951536178588867,0.0,0.0457072593271732,4.479471206665039,0.1743747889995575,0.1376433670520782,0.4159746766090393,0.0,0.0,5.0,27.0,2.0,2.0,0.0,0.1483613550662994,-5.464012622833252
CNFMDDGDYAXBSJ-UHFFFAOYSA-N,CNFMDDGDYAXBSJ,c1ccc2[nH]c(SCCN3CCOCC3)nc2c1,geom_drugs,True,batch7,-5.863088607788086,0.2881384491920471,0.6141139268875122,1.4190070629119873,3.048027276992798,0.8531612753868103,1.0,1.0,0.8888888955116272,1.0,1.945156216621399,0.0,0.0,3.317549705505371,0.5479385256767273,0.0,0.2972576320171356,0.0,0.0,5.0,22.0,4.0,1.0,0.0,0.1496300399303436,-5.863088607788086
CNUKCRQWTYDAEH-FQGSWJHASA-N,CNUKCRQWTYDAEH,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CC(C)OC(C)C4)[C@H]3C[C@@H]12,geom_drugs,True,batch7,-5.195696830749512,0.2573639452457428,4.319394588470459,3.670798301696778,0.6742902398109436,1.2463942766189575,1.0,1.0,0.5600000023841858,0.0,2.261560440063477,0.0,0.0163230709731578,5.644111633300781,0.4615893065929413,0.0726751983165741,0.5217663049697876,0.0,0.0,16.0,32.0,1.0,2.0,0.0,0.2891896963119507,-5.195696830749512
COERLGBXJVKIGX-UHFFFAOYSA-N,COERLGBXJVKIGX,CCC(=O)c1c[nH]c(C(=O)N2CCOCC2)c1,geom_drugs,True,batch7,-6.492151260375977,0.3328182101249695,2.313749074935913,1.5473734140396118,2.115713596343994,0.7858638167381287,1.0,0.9711086750030518,0.8235294222831726,1.0,1.7030125856399536,0.0,0.0,1.9718551635742188,0.3300707340240478,0.0,0.6540207266807556,0.0,0.0,5.0,19.0,4.0,3.0,0.0320000015199184,0.182340994477272,-6.492151260375977
COIXADGTSRVNFP-UHFFFAOYSA-N,COIXADGTSRVNFP,CCn1nc(C)c(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)c1C,geom_drugs,True,batch7,-5.636710166931152,0.2406824231147766,5.227289199829102,5.619326591491699,0.978950023651123,1.318795680999756,1.0,0.9192217588424684,0.4074074029922485,1.0,1.9707698822021484,0.0,0.0015119216404855,6.876379489898682,0.1706142276525497,0.0887186750769615,0.8311083316802979,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.1408052593469619,-5.636710166931152
COKBKFSTDQZKEH-UHFFFAOYSA-N,COKBKFSTDQZKEH,Cc1ccccc1Nc1ncc(C#N)c(N)n1,geom_drugs,True,batch7,-6.488598823547363,0.3726174235343933,0.764151930809021,1.4332726001739502,3.022434949874878,0.7359713315963745,1.0,1.0,0.9411764740943908,1.0,1.8897417783737185,0.0,0.0,2.0892837047576904,0.1197828277945518,0.0,0.785375714302063,0.0,0.0,2.0,19.0,4.0,2.0,0.3682666718959808,0.1807805448770523,-6.488598823547363
CONGVSIUCCCFKA-UHFFFAOYSA-N,CONGVSIUCCCFKA,O=C(NCc1ccccn1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,-5.509370803833008,0.3240799307823181,2.2029974460601807,3.552079916000366,2.187452793121338,0.8099784851074219,1.0,0.8454599976539612,0.7222222089767456,1.0,2.0930824279785156,0.0,0.0200058929622173,3.6516273021698,0.0,0.0421049706637859,0.1006180569529533,0.0,0.0,5.0,16.0,4.0,1.0,0.0,0.1472350805997848,-5.509370803833008
COTOPHGXEMPPEE-UHFFFAOYSA-N,COTOPHGXEMPPEE,NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,geom_drugs,True,batch7,-5.430486679077148,0.2368605434894561,4.60179328918457,3.641093015670776,1.7040821313858032,0.8595555424690247,0.807250440120697,0.7457547783851624,0.409090906381607,1.0,2.083177089691162,0.0,0.0006486275233328,6.618118762969971,0.3341038525104522,0.0120370285585522,0.1713942885398864,1.0,0.9880966544151306,7.0,13.0,1.0,1.0,0.0442666672170162,0.1391500681638717,-5.430486679077148
COXKBBHKKZRRRM-UHFFFAOYSA-N,COXKBBHKKZRRRM,CCOc1cccc(N2C(=O)CC(=O)NC2=O)c1,geom_drugs,True,batch7,-5.718471050262451,0.3705208599567413,1.10377836227417,1.2938400506973269,2.637199878692627,0.7673118114471436,1.0,0.86733478307724,0.8888888955116272,0.0,2.5099096298217773,0.0,0.0292326547205448,1.9211686849594116,0.3092631697654724,0.0439977645874023,0.7341963648796082,0.0,0.0,1.0,15.0,6.0,2.0,0.2618333399295807,0.1510274857282638,-5.718471050262451
COZSSXVMJMSTQW-UHFFFAOYSA-N,COZSSXVMJMSTQW,O=C(NCc1cccs1)c1noc2c1CCCC2,geom_drugs,True,batch7,-5.886398792266846,0.3184226453304291,1.0523837804794312,2.446465492248535,3.1673786640167236,0.8196989297866821,1.0,0.9970521926879884,0.8333333134651184,0.0,2.287034749984741,0.0,0.0,2.478903293609619,0.0,0.0,0.6383388042449951,0.0,0.0,4.0,20.0,4.0,2.0,0.0,0.1412696242332458,-5.886398792266846
CPHFYPIHYVHCAM-UHFFFAOYSA-O,CPHFYPIHYVHCAM,O=C(COc1ccc2ccccc2c1)N1CC[NH2+]CC1,geom_drugs,True,batch7,-6.901314735412598,0.3225146830081939,0.8337660431861877,1.5169167518615725,3.1325669288635254,0.9156702756881714,1.0,1.0,0.8500000238418579,0.0,2.1949987411499023,0.0,0.1126016601920127,4.2980499267578125,0.6216114163398743,0.1522136032581329,1.0,0.0,0.0,4.0,25.0,4.0,3.0,0.0,0.2005338221788406,-6.901314735412598
CPICQDAXAGSODF-UHFFFAOYSA-N,CPICQDAXAGSODF,COc1ccc(C(C)NC(=O)c2ccccc2)cc1,geom_drugs,True,batch7,-5.45775842666626,0.2736826837062835,3.4642956256866455,3.29897141456604,1.1734378337860107,0.8831254243850708,1.0,0.9970521926879884,0.6315789222717285,1.0,1.9051138162612915,0.0,0.0,4.652381896972656,0.5115549564361572,0.0,0.6292045712471008,0.0,0.0,8.0,20.0,2.0,2.0,0.0,0.1529133319854736,-5.45775842666626
CPLPKNRSYWIUDF-UHFFFAOYSA-O,CPLPKNRSYWIUDF,O=C(CN1C2=NCC[NH+]2c2ccccc21)c1ccc(Br)s1,geom_drugs,True,batch7,-5.341482639312744,0.2459391057491302,3.5692503452301025,4.128063678741455,1.527208685874939,0.9552974700927734,0.9539913535118104,0.7490277290344238,0.523809552192688,1.0,2.0680959224700928,0.0,0.0118732405826449,5.5911865234375,0.3326822221279144,0.0495870783925056,0.8209807872772217,0.0,0.0,2.0,12.0,2.0,0.0,0.0,0.1299582123756408,-5.341482639312744
CPTBEHARMMXWAR-UHFFFAOYSA-N,CPTBEHARMMXWAR,COc1cc2c(cc1OC)CN(Cc1cccs1)CC2,geom_drugs,True,batch7,-5.913593292236328,0.2816075384616852,3.311165571212769,3.655243396759033,1.3713493347167969,0.952258050441742,1.0,1.0,0.6000000238418579,0.0,2.309279680252075,0.0,0.0420378036797046,4.609476566314697,0.0,0.138154461979866,0.4049885272979736,0.0,0.0,6.0,21.0,1.0,2.0,0.0,0.1807675510644912,-5.913593292236328
CPXJADQXKOAHOP-UHFFFAOYSA-N,CPXJADQXKOAHOP,CC(C)Oc1ccc(C2NC(=O)NC2=O)cc1,geom_drugs,True,batch7,-6.2877936363220215,0.3631013333797455,1.3195799589157104,1.9575660228729248,3.296412229537964,0.760458767414093,1.0,1.0,0.8823529481887817,1.0,1.8175102472305296,0.0,0.0227552130818367,4.794765472412109,0.4335252940654754,0.0429747812449932,0.2538329362869262,0.0,0.0,6.0,21.0,4.0,2.0,0.0990666672587394,0.140332892537117,-6.2877936363220215
CPXKBJJTCAILMC-UHFFFAOYSA-N,CPXKBJJTCAILMC,CCC(NC(=S)NC1CCCCC1)c1ccc(C)cc1,geom_drugs,True,batch7,-5.817285060882568,0.2321179509162902,4.118691921234131,3.335129499435425,0.0839392393827438,1.0523871183395386,1.0,0.9232904314994812,0.5,2.0,2.044034481048584,0.0,0.0,4.823153972625732,0.4854724109172821,0.0,0.4942436814308166,1.0,0.2819198071956634,9.0,19.0,1.0,2.0,0.0,0.1770109832286834,-5.817285060882568
CQERVFFAOOUFEQ-UHFFFAOYSA-N,CQERVFFAOOUFEQ,O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1,geom_drugs,True,batch7,-6.431403160095215,0.2943831086158752,1.445659637451172,2.64540696144104,2.7518749237060547,0.9769749045372008,1.0,1.0,0.75,0.0,2.16570782661438,0.0,0.0797355324029922,4.675770282745361,0.4408729076385498,0.1374403238296508,1.0,0.0,0.0,5.0,23.0,4.0,2.0,0.0,0.1371769607067108,-6.431403160095215
CQGMLLPWHNFHKU-UHFFFAOYSA-N,CQGMLLPWHNFHKU,O=C(Nc1ccccc1Oc1ccccc1)C1CCCC1,geom_drugs,True,batch7,-5.195769786834717,0.2511141002178192,4.2852702140808105,4.649022579193115,0.9037013053894044,0.9606308341026306,1.0,0.8932783007621765,0.5714285969734192,1.0,2.0257012844085693,0.0,0.0,6.687949180603027,0.2942857146263122,0.0,0.3303059041500091,0.0,0.0,1.0,16.0,2.0,2.0,0.0,0.1574490815401077,-5.195769786834717
CQJUZTSFAKPPDQ-UHFFFAOYSA-N,CQJUZTSFAKPPDQ,O=C(NN=C1CCCCC1)c1ccccc1-n1cccc1,geom_drugs,True,batch7,-5.21604585647583,0.2609769105911255,3.351303815841675,4.4138617515563965,2.0131094455718994,0.9614050388336182,1.0,0.8754721879959106,0.523809552192688,0.0,2.257591009140014,0.0,0.0,4.068571090698242,0.2966392338275909,0.0,0.4796061813831329,0.0,0.0,5.0,19.0,3.0,0.0,0.0,0.3479764461517334,-5.21604585647583
CQLNDXQKFYZEER-UHFFFAOYSA-N,CQLNDXQKFYZEER,Cc1cc(Cl)ccc1Nc1ncccc1C(N)=O,geom_drugs,True,batch7,-5.778963565826416,0.3125801682472229,3.1597635746002197,3.7476882934570312,1.834504008293152,0.8072258234024048,0.9822487831115724,0.8333140015602112,0.6111111044883728,1.0,1.7930688858032229,0.0,0.0,5.350747585296631,0.553163468837738,0.0,0.6083378791809082,1.0,0.7251578569412231,7.0,15.0,2.0,2.0,0.0667499974370002,0.1453213989734649,-5.778963565826416
CRHWWLGKAQRXFX-UHFFFAOYSA-N,CRHWWLGKAQRXFX,O=S(=O)(NC(=NC1CCCC1)C(F)(F)F)c1ccccc1,geom_drugs,True,batch7,-4.412481784820557,0.2719137370586395,2.015902280807495,3.5813233852386475,2.3834750652313232,0.9283440709114076,1.0,0.9715290665626526,0.8095238208770752,0.0,2.304513931274414,0.0,0.00820735655725,4.38347864151001,0.3344491124153137,0.0116486018523573,0.8090671896934509,0.0,0.0,7.0,18.0,4.0,1.0,0.0,0.2654837667942047,-4.412481784820557
CRKWRKJYTWXEFR-UHFFFAOYSA-N,CRKWRKJYTWXEFR,CCc1ccc(C(C)NC(=O)C2CCCO2)cc1,geom_drugs,True,batch7,-6.098628044128418,0.2714764773845672,3.1270751953125,4.05053186416626,3.1538336277008057,0.888458788394928,1.0,1.0,0.6111111044883728,1.0,1.9988150596618652,0.0,0.0,6.327713489532471,0.1010152548551559,0.0,0.4646917283535003,0.0,0.0,7.0,23.0,1.0,1.0,0.0,0.1871096640825271,-6.098628044128418
CRUUIYIDIZATLS-UHFFFAOYSA-N,CRUUIYIDIZATLS,O=C1CSC(c2ccccc2)N1CC12CC3CC(CC(O)(C3)C1)C2,geom_drugs,True,batch7,-5.861018657684326,0.2503295838832855,3.1476082801818848,4.08118200302124,1.781702995300293,1.1370035409927368,1.0,1.0,0.625,0.0,2.399974584579468,0.0,0.0,4.989100456237793,0.3605711162090301,0.0,0.8297217488288879,0.0,0.0,8.0,30.0,2.0,2.0,0.0,0.1247091516852378,-5.861018657684326
CRWXYROJUWZFOO-UHFFFAOYSA-N,CRWXYROJUWZFOO,C=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S,geom_drugs,True,batch7,-5.878381252288818,0.2693367302417755,0.3756671547889709,1.7360919713974,3.317152261734009,0.9242437481880188,1.0,0.9410965442657472,0.8500000238418579,0.0,2.2918848991394043,0.0,0.0,3.987131357192993,0.2621755301952362,0.0,0.8312848806381226,0.0,0.0,4.0,15.0,4.0,3.0,0.0,0.1343392729759216,-5.878381252288818
CRYVJIQYXBVRIF-UHFFFAOYSA-N,CRYVJIQYXBVRIF,O=C(NNC(=O)c1cccs1)c1ccc(Cl)cc1,geom_drugs,True,batch7,-5.521308422088623,0.3271807730197906,1.985321283340454,2.1873269081115723,3.0980496406555176,0.8069964051246643,1.0,0.6938678622245789,0.7222222089767456,0.0,2.2976603507995605,0.0,0.0,2.861565113067627,0.0,0.0,0.487452745437622,0.0,0.0,2.0,12.0,4.0,0.0,0.0,0.1653585731983184,-5.521308422088623
CSDHFPLBLAZQAS-UHFFFAOYSA-N,CSDHFPLBLAZQAS,Cc1ccc(CC(=O)Nc2cccc(C#N)c2)cc1,geom_drugs,True,batch7,-5.63913631439209,0.2872891724109649,2.3703324794769287,3.484762668609619,2.4086577892303467,0.8547383546829224,1.0,1.0,0.6842105388641357,1.0,2.083533525466919,0.0,0.0,3.48254919052124,0.3902298808097839,0.0,0.8814721703529358,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.130818173289299,-5.63913631439209
CSXZOGWWQNYZQR-UHFFFAOYSA-N,CSXZOGWWQNYZQR,CC(=O)C1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-],geom_drugs,True,batch7,-3.5219194889068604,0.2116285115480423,4.627140045166016,3.6519641876220703,1.0179684162139893,0.8555985689163208,0.6516027450561523,0.4466391503810882,0.4444444477558136,0.0,2.3235011100769043,0.0,0.0042172446846961,5.320101261138916,0.6639302968978882,0.0129732443019747,0.2901787757873535,0.0,0.0,5.0,8.0,2.0,1.0,0.0440666675567626,0.2641612887382507,-3.5219194889068604
CTALCSJNAZILLT-UHFFFAOYSA-N,CTALCSJNAZILLT,Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1C,geom_drugs,True,batch7,-5.482213020324707,0.2651563584804535,3.913532972335815,4.625037670135498,2.1762964725494385,0.8378494381904602,0.8906340003013611,0.598231315612793,0.5555555820465088,2.0,1.9015376567840576,0.0,0.012457612901926,4.752830505371094,0.206948384642601,0.0455267317593097,0.546199381351471,0.0,0.0,4.0,12.0,3.0,1.0,0.0,0.2276004552841186,-5.482213020324707
CTOZZHAOXXILRB-UHFFFAOYSA-N,CTOZZHAOXXILRB,CCOc1ccc(Cl)cc1CSc1n[nH]c(C)n1,geom_drugs,True,batch7,-5.92494010925293,0.2715639173984527,0.4716604948043823,1.4828920364379885,3.067657947540283,0.8658924698829651,1.0,1.0,0.9444444179534912,2.0,1.8872843980789185,0.0,0.0,3.5487477779388428,0.5778727531433105,0.0,1.0,0.0,0.0,10.0,22.0,4.0,1.0,0.0,0.1218219697475433,-5.92494010925293
CTUFWTXJHOXANJ-UHFFFAOYSA-N,CTUFWTXJHOXANJ,O=C1OC(C(=O)Nc2nccs2)Cc2ccccc21,geom_drugs,True,batch7,-4.682666778564453,0.3305650949478149,3.251199245452881,3.882385015487671,1.725726842880249,0.8041577339172363,0.986270546913147,0.6938678622245789,0.6315789222717285,0.0,2.2478761672973633,0.0,0.0106415105983614,5.638257026672363,0.3433789014816284,0.0470418110489845,0.8767387270927429,0.0,0.0,3.0,12.0,3.0,0.0,0.0829000025987625,0.1354781240224838,-4.682666778564453
CTUZRZDIZZPBCI-UHFFFAOYSA-N,CTUZRZDIZZPBCI,CC1CC(=O)Nc2ccccc2N1C(=O)Nc1ccccc1,geom_drugs,True,batch7,-4.327075958251953,0.2258244752883911,4.364811420440674,4.58124303817749,0.9752888083457948,0.9635842442512512,0.8946895599365234,0.7457547783851624,0.4545454680919647,1.0,1.889729380607605,0.0,0.0034530877601355,5.776130199432373,0.0939852893352508,0.0362894833087921,0.7536678314208984,0.0,0.0,4.0,14.0,2.0,2.0,0.0096000004559755,0.1982513070106506,-4.327075958251953
CTWQZHUOKQIYSP-UHFFFAOYSA-N,CTWQZHUOKQIYSP,COc1ccc(C(C)(C)C)cc1NC(=O)C1CCCO1,geom_drugs,True,batch7,-5.813298225402832,0.2488131374120712,3.6549227237701416,4.589986324310303,2.568721055984497,0.9748243689537048,1.0,1.0,0.6000000238418579,1.0,1.8313757181167605,0.0,0.0,6.304544448852539,0.1495367139577865,0.0,0.437566727399826,0.0,0.0,9.0,22.0,2.0,2.0,0.0,0.2645699679851532,-5.813298225402832
CUGZMSBAWFPYJV-UHFFFAOYSA-N,CUGZMSBAWFPYJV,O=C(NCc1ccccc1)c1noc2c1CCCC2,geom_drugs,True,batch7,-6.076026439666748,0.297766625881195,1.2937849760055542,2.7361087799072266,2.965468645095825,0.853849470615387,1.0,1.0,0.8421052694320679,0.0,2.285950183868408,0.0,0.0,2.5196619033813477,0.0,0.0,0.6275973916053772,0.0,0.0,4.0,24.0,4.0,2.0,0.0,0.1678529232740402,-6.076026439666748
CUILVPGDLGSLFT-UHFFFAOYSA-N,CUILVPGDLGSLFT,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,geom_drugs,True,batch7,-5.60531759262085,0.2597819566726684,2.5562262535095215,3.7979495525360103,2.6151936054229736,0.9659067988395692,1.0,0.9808375239372252,0.6666666865348816,1.0,1.8945521116256712,0.0,0.021278578788042,3.2814958095550537,0.0,0.0426278784871101,0.4338959455490112,0.0,0.0,3.0,16.0,3.0,2.0,0.0,0.1572643667459488,-5.60531759262085
CUOILHXFUIJEFJ-UHFFFAOYSA-N,CUOILHXFUIJEFJ,CC(=O)Nc1cc(C(F)(F)F)ccc1OCC1CCCO1,geom_drugs,True,batch7,-4.943632125854492,0.2633154988288879,3.8647284507751465,5.062887191772461,2.342998743057251,0.9110824465751648,1.0,0.9232904314994812,0.523809552192688,1.0,2.0689966678619385,0.0,6.709583249175921e-05,7.465748786926269,0.169707179069519,0.0126881320029497,0.3730680346488952,0.0,0.0,3.0,18.0,2.0,2.0,0.0,0.1684733182191848,-4.943632125854492
CUUDOECMUOESMY-UHFFFAOYSA-N,CUUDOECMUOESMY,CCOc1ccccc1NC(=S)NC1CCCCC1,geom_drugs,True,batch7,-4.663239002227783,0.2262040823698043,4.9106974601745605,4.921860694885254,0.2923499047756195,0.961519718170166,0.9409895539283752,0.7976417541503906,0.5263158082962036,2.0,1.804817795753479,0.0,0.0,6.03472375869751,0.2745082676410675,0.0,0.1741447150707245,0.0,0.0,7.0,16.0,2.0,3.0,0.0,0.1513761132955551,-4.663239002227783
CUXNEHWLLUYBFR-UHFFFAOYSA-N,CUXNEHWLLUYBFR,O=C(NC1CCCC1)c1cc(-c2ccccc2)nc2ccccc12,geom_drugs,True,batch7,-5.224125862121582,0.2116241753101349,4.543605327606201,5.2617692947387695,2.162757396697998,1.0735197067260742,0.8810122013092041,0.8195165395736694,0.4166666567325592,1.0,2.051514148712158,0.0,0.0,7.261297702789307,0.0696794912219047,0.0,0.38532155752182,0.0,0.0,3.0,15.0,1.0,0.0,0.0,0.119166299700737,-5.224125862121582
CVEMZNWFQHFLMM-UHFFFAOYSA-N,CVEMZNWFQHFLMM,CC(C)CN(CC(C)C)C(=O)Nc1ccccc1F,geom_drugs,True,batch7,-3.327573776245117,0.2784996926784515,4.188735485076904,4.232100486755371,1.0972859859466553,0.9529749155044556,1.0,0.8017104268074036,0.5263158082962036,0.0,2.3088066577911377,0.0,0.0354465395212173,4.055863380432129,0.3446809947490692,0.0425700545310974,1.0,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.2547885477542877,-3.327573776245117
CVFDUSPRRDVDAK-UHFFFAOYSA-N,CVFDUSPRRDVDAK,Clc1ccc(C(CCN2CCCC2)Cc2ccccc2)cc1,geom_drugs,True,batch7,-5.222661972045898,0.2421787083148956,4.063249111175537,4.779373645782471,1.7040085792541504,1.1005017757415771,1.0,1.0,0.5,1.0,1.7913819551467896,0.0,0.0031424423214048,6.740389347076416,0.0093127936124801,0.1442772299051284,1.0,0.0,0.0,3.0,22.0,0.0,0.0,0.0,0.1361896842718124,-5.222661972045898
CVZIRDLTVVTXNF-UHFFFAOYSA-N,CVZIRDLTVVTXNF,O=C(C(=O)N1CCc2ccccc2C1)c1c[nH]c2ccccc12,geom_drugs,True,batch7,-7.138877868652344,0.2471032738685608,0.2138683944940567,1.80433189868927,3.42425537109375,0.9875555634498596,1.0,1.0,0.782608687877655,1.0,1.854977011680603,0.0,0.0,2.034346342086792,0.1838934123516082,0.0,0.6345961689949036,0.0,0.0,7.0,22.0,4.0,2.0,0.0,0.1361371576786041,-7.138877868652344
CWBGYMHRYGCGHN-UHFFFAOYSA-N,CWBGYMHRYGCGHN,C#CC(CC)(CC)NC(=O)NC1CCCCC1,geom_drugs,True,batch7,-4.613411903381348,0.2809236347675323,2.3334336280822754,2.092278003692627,2.714352607727051,0.9004157781600952,1.0,0.949233889579773,0.7058823704719543,1.0,1.9662342071533203,0.0,0.031125159934163,2.080497980117798,0.5169765949249268,0.042578000575304,0.5742219090461731,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1365765780210495,-4.613411903381348
CWBUJOJLMCSGCR-UHFFFAOYSA-N,CWBUJOJLMCSGCR,COc1ccc(NC(=O)COC(C)=O)cc1Cl,geom_drugs,True,batch7,-5.399168491363525,0.3399220705032348,2.7883780002593994,3.8233258724212646,2.6939847469329834,0.7767168283462524,1.0,0.8333140015602112,0.7058823704719543,1.0,1.945594310760498,0.0,1.0540786206547637e-05,8.72128677368164,0.0,0.043025579303503,0.4356837570667267,0.0,0.0,4.0,15.0,3.0,2.0,0.0463000014424324,0.1324862986803054,-5.399168491363525
CWEZWUZFIMDYDQ-UHFFFAOYSA-N,CWEZWUZFIMDYDQ,CN(CCO)C(=O)C(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,-3.657360076904297,0.2538970112800598,3.574087142944336,4.275096893310547,1.6792380809783936,0.9464086294174194,1.0,0.9192217588424684,0.6000000238418579,1.0,1.8204257488250732,0.0,0.0,4.448471546173096,0.2623510360717773,0.0,0.6735372543334961,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.2658964097499847,-3.657360076904297
CWHDQNFPXGCUSM-UHFFFAOYSA-N,CWHDQNFPXGCUSM,Cc1ccccc1S(=O)(=O)NCC1CCCO1,geom_drugs,True,batch7,-5.502012729644775,0.3174683749675751,0.7923396229743958,2.181889772415161,3.041138172149658,0.8211326003074646,1.0,1.0,0.9411764740943908,0.0,2.1466174125671387,0.0,0.0,1.7506505250930786,0.3626012802124023,0.0,1.0,0.0,0.0,8.0,23.0,4.0,0.0,0.0,0.3672035038471222,-5.502012729644775
CWOSFKBOIRDKQC-UHFFFAOYSA-N,CWOSFKBOIRDKQC,CCCCNC(=S)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch7,-4.627721309661865,0.2417250424623489,3.845946073532105,5.042118549346924,2.3403120040893555,1.062480330467224,1.0,0.953302562236786,0.5,1.0,2.0516061782836914,0.0,0.0,3.5462584495544434,0.0,0.0,0.8153759241104126,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.1542354375123977,-4.627721309661865
CWVRUDVYHGCAGU-UHFFFAOYSA-N,CWVRUDVYHGCAGU,O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1F,geom_drugs,True,batch7,-5.536506652832031,0.2583964467048645,1.9249249696731567,2.9891891479492188,1.9217808246612549,0.9276846051216124,1.0,1.0,0.7142857313156128,1.0,1.836957573890686,0.0,0.0,4.237574100494385,0.3858475089073181,0.0,0.1932558417320251,0.0,0.0,9.0,20.0,3.0,2.0,0.0,0.1381323784589767,-5.536506652832031
CWWMXLJPEOSCPI-UHFFFAOYSA-O,CWWMXLJPEOSCPI,O=C(C[NH+]1CCCC1)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-6.839423656463623,0.2859652638435364,2.4802024364471436,2.002675294876098,1.7401407957077026,0.9552974700927734,1.0,1.0,0.6842105388641357,0.0,2.174025297164917,0.0,0.0530376955866813,5.16439151763916,0.600985586643219,0.1391721069812774,0.3573804199695587,0.0,0.0,9.0,26.0,2.0,1.0,0.0,0.1637391000986099,-6.839423656463623
CXHTWXWHAZQHTD-UHFFFAOYSA-N,CXHTWXWHAZQHTD,CC(=O)NNC(=O)c1cc2c3ccccc3n(C)c2s1,geom_drugs,True,batch7,-5.353439807891846,0.2777212560176849,2.2995214462280273,1.703080654144287,2.457646131515503,0.8739784955978394,1.0,0.7416861057281494,0.75,1.0,2.0599100589752197,0.0,0.0,1.1892560720443726,0.7306950092315674,0.0,1.0,0.0,0.0,4.0,12.0,5.0,1.0,0.0521666668355464,0.1419742405414581,-5.353439807891846
CXSSXICKZGFHJU-UHFFFAOYSA-N,CXSSXICKZGFHJU,O=C(NC1CCCC1)c1c[nH]c2ccc(F)cc2c1=O,geom_drugs,True,batch7,-6.215098857879639,0.2833353877067566,0.903489589691162,2.459508895874023,2.969907760620117,0.8623369336128235,1.0,1.0,0.8999999761581421,1.0,1.983386516571045,0.0,0.0,1.9781755208969116,0.2221106141805648,0.0,0.4907312393188476,0.0,0.0,10.0,23.0,4.0,2.0,0.0326666682958602,0.1633737832307815,-6.215098857879639
CXWWUJNVIVTUIE-UHFFFAOYSA-N,CXWWUJNVIVTUIE,O=C(Nn1cnnc1)c1cc2c(s1)CCCCC2,geom_drugs,True,batch7,-6.506649494171143,0.3116220831871032,3.228437900543213,3.9422006607055664,2.0892465114593506,0.8149677515029907,1.0,1.0,0.6666666865348816,1.0,2.0934438705444336,0.0,0.0,4.603128910064697,0.4051598608493805,0.0,0.7937251329421997,0.0,0.0,7.0,21.0,1.0,0.0,0.0,0.1241641715168953,-6.506649494171143
CXZXCGNXJUJTER-ZDLGFXPLSA-N,CXZXCGNXJUJTER,C/C(=N/NC(=O)c1cccc(Br)c1)C1CC2CCC1C2,geom_drugs,True,batch7,-5.075473308563232,0.2589572668075561,4.1194233894348145,5.574782371520996,2.4001736640930176,0.9738494753837584,1.0,1.0,0.550000011920929,0.0,2.2072150707244873,0.0,0.0,6.431323528289795,0.1766311824321746,0.0,0.6613695621490479,0.0,0.0,7.0,22.0,2.0,0.0,0.0,0.1829716712236404,-5.075473308563232
CYFFSGCIOJLBHD-UHFFFAOYSA-N,CYFFSGCIOJLBHD,Cc1ccc(CNC(=O)COc2ccc3c(c2)CCC3)cc1,geom_drugs,True,batch7,-5.082738876342773,0.2535656690597534,2.6365902423858643,1.7006667852401731,1.523459553718567,1.0256917476654053,1.0,1.0,0.6818181872367859,0.0,2.232401132583618,0.0,0.0,2.2101614475250244,0.5310097336769104,0.0,0.3670439422130584,1.0,0.8209113478660583,7.0,24.0,3.0,2.0,0.0,0.1440263241529464,-5.082738876342773
CYFUKEROPIFLLI-UHFFFAOYSA-N,CYFUKEROPIFLLI,CCOP(=O)(c1ccccc1)C(O)c1ccc(F)cc1,geom_drugs,True,batch7,-4.543904781341553,0.195969671010971,4.117125034332275,5.004353046417236,1.9644988775253296,0.9298924803733826,0.7526291608810425,0.6967204213142395,0.449999988079071,1.0,1.8240511417388916,0.0,0.0,5.803671360015869,0.2197587937116623,0.0,0.1263610273599624,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.1264150887727737,-4.543904781341553
CYFVVKOTMFUSNH-UHFFFAOYSA-N,CYFVVKOTMFUSNH,CC(=O)N1C(Nc2ccc(Cl)cc2)CCN1c1ccccc1,geom_drugs,True,batch7,-5.578190803527832,0.2541402280330658,3.736212968826294,3.510946035385132,0.9921242594718932,1.0177204608917236,1.0,0.93301922082901,0.5454545617103577,0.0,2.2799837589263916,0.0,0.0,6.277551651000977,0.2554352581501007,0.0,0.3770262598991394,0.0,0.0,7.0,17.0,2.0,1.0,0.0,0.1836381554603576,-5.578190803527832
CYPFZMCBQXVITP-LZYBPNLTSA-N,CYPFZMCBQXVITP,COc1ccccc1/C=N/Nc1nccnc1Cl,geom_drugs,True,batch7,-5.673221111297607,0.320990115404129,1.284687638282776,2.507051467895508,2.882930278778076,0.8016917705535889,1.0,1.0,0.8333333134651184,1.0,1.9932873249053955,0.0,0.0,3.9437077045440674,0.0,0.0,0.382775217294693,0.0,0.0,4.0,19.0,4.0,1.0,0.0,0.1907249540090561,-5.673221111297607
CYTZPNCHOLYYRN-UHFFFAOYSA-N,CYTZPNCHOLYYRN,Cn1c(NC(=O)c2cccs2)cc(=O)n(C)c1=O,geom_drugs,True,batch7,-5.229862689971924,0.3489364087581634,2.2807846069335938,3.559576988220215,2.156583786010742,0.7815627455711365,1.0,0.9192217588424684,0.7777777910232544,0.0,2.2544426918029785,0.0,0.0062236646190285,5.453558921813965,0.2592193186283111,0.0443067923188209,0.5713565945625305,0.0,0.0,4.0,17.0,3.0,1.0,0.1091666668653488,0.2202185541391372,-5.229862689971924
CYVYKEJGHCCNPD-UHFFFAOYSA-N,CYVYKEJGHCCNPD,O=C(NC1CCCC1)C1CC(=O)N(c2ccccc2)C1,geom_drugs,True,batch7,-6.667633056640625,0.2577003538608551,1.8002746105194092,3.2735962867736816,2.901907205581665,0.9303225874900818,1.0,1.0,0.75,1.0,1.8255113363265991,0.0,0.0,2.017313241958618,0.2884912490844726,0.0,0.6890875697135925,0.0,0.0,3.0,21.0,4.0,1.0,0.0,0.1433209776878357,-6.667633056640625
CYWMDFAMEJLWPW-UHFFFAOYSA-N,CYWMDFAMEJLWPW,S=C(NN=C1CCCCCC1)Nc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.8038835525512695,0.2446556240320205,3.593155860900879,4.496486663818359,2.4501285552978516,0.942939043045044,1.0,0.9014156460762024,0.6315789222717285,2.0,2.031655550003052,0.0,0.0,2.582618236541748,0.7478536367416382,0.0,1.0,0.0,0.0,8.0,20.0,3.0,1.0,0.0,0.1808161735534668,-5.8038835525512695
CYWQJOZJOFXNFK-UHFFFAOYSA-O,CYWQJOZJOFXNFK,CC(C)(c1ccccc1)c1ccc(OCC[NH3+])cc1,geom_drugs,True,batch7,-5.666384220123291,0.2612002193927765,2.8050734996795654,2.639618158340454,2.350867986679077,0.940043032169342,1.0,0.9711086750030518,0.6315789222717285,1.0,1.9605677127838137,0.0,0.0130801377817988,5.879972457885742,0.0697787553071975,0.157559797167778,0.0861453264951706,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1593875139951706,-5.666384220123291
CZAJFYYYLOONRQ-NVMNQCDNSA-N,CZAJFYYYLOONRQ,C/C(=N/NC(=O)c1ccc(Cl)cc1Cl)c1cccnc1,geom_drugs,True,batch7,-4.825345516204834,0.2518999576568603,4.947309494018555,4.157897472381592,0.6072186231613159,0.9064659476280212,0.9083669185638428,0.6979365348815918,0.5,0.0,2.243303060531616,0.0,0.0,5.6701202392578125,0.4855365455150604,0.0,0.5243367552757263,0.0,0.0,3.0,14.0,3.0,0.0,0.0,0.1304321438074112,-4.825345516204834
CZASYEUBUDCXGG-UHFFFAOYSA-N,CZASYEUBUDCXGG,COc1ccc(CCC(C)Nc2ccccc2F)cc1,geom_drugs,True,batch7,-4.731947898864746,0.2628566324710846,2.5937509536743164,3.511732339859009,2.174342632293701,0.9514265060424804,1.0,1.0,0.6499999761581421,0.0,2.4485325813293457,0.0,0.0,4.43044376373291,0.6531568765640259,0.0,1.0,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.1160820126533508,-4.731947898864746
CZBGFFZKAMSORE-UHFFFAOYSA-N,CZBGFFZKAMSORE,O=C(c1ccsc1)N1CCCC(N2CCOCC2)C1,geom_drugs,True,batch7,-6.292694091796875,0.3128517568111419,1.4770091772079468,2.978969097137451,2.2452478408813477,0.9218924641609192,1.0,1.0,0.8421052694320679,1.0,2.005110025405884,0.0,0.1174467802047729,3.178250551223755,0.7123945355415344,0.1174606755375862,1.0,0.0,0.0,5.0,28.0,3.0,2.0,0.0,0.1202779039740562,-6.292694091796875
CZCPLPPLIHHGEL-UHFFFAOYSA-N,CZCPLPPLIHHGEL,CCn1ccc(C(=O)Nc2ccc3c(c2)CCC3)n1,geom_drugs,True,batch7,-5.239919662475586,0.2926580607891083,3.0387086868286133,3.3275928497314453,1.6629204750061035,0.8636845946311951,1.0,1.0,0.6842105388641357,0.0,2.172523260116577,0.0,0.0,4.305509090423584,0.4413416981697082,0.0,0.5717271566390991,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1599487215280532,-5.239919662475586
CZKYTNHOHJZWIE-UHFFFAOYSA-N,CZKYTNHOHJZWIE,Cc1cc(NC(=O)c2ccccc2O)nc(C)n1,geom_drugs,True,batch7,-4.716845989227295,0.3447598218917846,0.8561804890632629,2.3074986934661865,3.0712320804595947,0.7833405137062073,1.0,0.9151530861854552,0.8888888955116272,0.0,2.1930267810821533,0.0,0.0,2.9559648036956787,0.6446338295936584,0.0,1.0,0.0,0.0,4.0,15.0,5.0,1.0,0.2518333196640014,0.0871598944067955,-4.716845989227295
CZPHEYMHFHOUKP-UHFFFAOYSA-N,CZPHEYMHFHOUKP,Clc1ncc(CN2CCN(c3ccccc3)CC2)s1,geom_drugs,True,batch7,-5.368603706359863,0.3319167196750641,1.7226938009262085,2.9491355419158936,2.1292197704315186,0.915412187576294,1.0,1.0,0.7894737124443054,0.0,2.339571714401245,0.0,0.1333190202713012,3.394965648651123,0.5365979075431824,0.1345919817686081,0.9138138890266418,0.0,0.0,4.0,29.0,2.0,2.0,0.0,0.1229694485664367,-5.368603706359863
CZTQAKFNSBXERD-UHFFFAOYSA-N,CZTQAKFNSBXERD,O=C(CC1CCC1)NC(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,-4.794620990753174,0.2223394066095352,4.343130588531494,3.943229913711548,0.4697295725345611,1.001118302345276,0.9069556593894958,0.8454599976539612,0.4761904776096344,1.0,1.9290539026260376,0.0,0.0,5.12186336517334,0.5125182867050171,0.0,0.4166059792041778,0.0,0.0,7.0,15.0,1.0,1.0,0.0,0.1401460468769073,-4.794620990753174
CZVBAGFPAHGMNX-UHFFFAOYSA-N,CZVBAGFPAHGMNX,Clc1cccc(NCc2nnc3n2CCCCC3)c1,geom_drugs,True,batch7,-6.3575053215026855,0.2699871659278869,1.1798095703125,2.7056751251220703,2.9396469593048096,0.8922150731086731,1.0,1.0,0.8421052694320679,1.0,2.040677785873413,0.0,0.0,1.9886430501937864,0.8420443534851074,0.0,1.0,0.0,0.0,8.0,24.0,4.0,2.0,0.0,0.1770320832729339,-6.3575053215026855
CZVZTURUOCRFHM-UHFFFAOYSA-N,CZVZTURUOCRFHM,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch7,-5.415617942810059,0.2186343222856521,4.363205909729004,3.967054605484009,0.5736032724380493,1.154408574104309,0.9130342602729796,0.7956299185752869,0.4666666686534881,1.0,1.8110995292663576,0.0,0.000354812684236,6.982951641082764,0.6713635921478271,0.0126988980919122,0.7320093512535095,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.164237692952156,-5.415617942810059
CZZQODMVFFVTMN-UHFFFAOYSA-N,CZZQODMVFFVTMN,OCCN(Cc1ccccc1)Cc1ccc(Cl)cc1,geom_drugs,True,batch7,-6.049716949462891,0.2690386772155761,3.475074052810669,3.8330230712890625,1.4090057611465454,0.9284300804138184,1.0,1.0,0.6315789222717285,1.0,1.5971790552139282,0.0,0.0240913331508636,5.235065937042236,0.10776998847723,0.1356899440288543,0.3697004318237304,0.0,0.0,4.0,23.0,1.0,0.0,0.0,0.1104014292359352,-6.049716949462891
CZZZDAZFMUNTJA-UHFFFAOYSA-N,CZZZDAZFMUNTJA,S=C(NCCc1ccncc1)Nc1ccccc1,geom_drugs,True,batch7,-4.492297172546387,0.2994070947170257,0.4635763764381408,2.108445882797241,3.318674325942993,0.8508387207984924,1.0,0.9192217588424684,0.7222222089767456,0.0,2.456056594848633,0.0,0.0,1.100915789604187,0.8917753100395203,0.0,1.0,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.1773482263088226,-4.492297172546387
DAISTLSCYBRXJY-UHFFFAOYSA-N,DAISTLSCYBRXJY,COc1cc(OC)cc(C(=O)Nc2c(F)cccc2F)c1,geom_drugs,True,batch7,-6.72615385055542,0.2813262939453125,2.308035373687744,3.652119874954224,2.2756364345550537,0.8888315558433533,1.0,0.968676507472992,0.6666666865348816,0.0,2.142433404922486,0.0,0.0,3.7691497802734375,0.2384905517101287,0.0,1.0,0.0,0.0,8.0,16.0,2.0,2.0,0.0,0.1641436219215393,-6.72615385055542
DALMBCMCXHBFKE-UHFFFAOYSA-N,DALMBCMCXHBFKE,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)CC(=O)N2,geom_drugs,True,batch7,-5.801044940948486,0.2468988299369812,3.281153678894043,4.4063005447387695,2.400881052017212,0.9892473220825196,1.0,1.0,0.6363636255264282,1.0,1.7306771278381348,0.0,0.0,5.235625267028809,0.3516922891139984,0.0,0.8192223906517029,0.0,0.0,7.0,20.0,3.0,3.0,0.0,0.1663080155849456,-5.801044940948486
DAMVKTIZCFHBCB-UHFFFAOYSA-N,DAMVKTIZCFHBCB,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccco1,geom_drugs,True,batch7,-4.900218963623047,0.1953510791063308,4.471906661987305,3.4469282627105713,0.6914697885513306,0.9366021752357484,0.7568948864936829,0.6339035630226135,0.4285714328289032,1.0,1.9212656021118164,0.0,0.0,4.617430686950684,0.6408268809318542,0.0,0.2780677676200866,0.0,0.0,3.0,11.0,2.0,3.0,0.0,0.2366625368595123,-4.900218963623047
DBLSKRQNGDNNNQ-UHFFFAOYSA-N,DBLSKRQNGDNNNQ,Cc1ccc(NC2=NS(=O)(=O)c3cc(F)ccc3S2)cc1,geom_drugs,True,batch7,-7.015892028808594,0.2644708752632141,0.9962879419326782,2.645956039428711,2.7792155742645264,0.9074695110321044,1.0,0.9658239483833312,0.8571428656578064,1.0,2.0494842529296875,0.0,0.0,2.0812313556671143,0.1916991770267486,0.0,0.7746069431304932,0.0,0.0,3.0,16.0,4.0,1.0,0.0,0.1346326172351837,-7.015892028808594
DBNSIBYDNRZGPC-UHFFFAOYSA-N,DBNSIBYDNRZGPC,O=c1c2[nH]c3ccc(F)cc3c2ncn1CC1CCCO1,geom_drugs,True,batch7,-7.159536838531494,0.2775371670722961,1.277328372001648,2.7152531147003174,2.9439895153045654,0.8743799328804016,1.0,1.0,0.8095238208770752,1.0,2.06449556350708,0.0,0.0,2.0758814811706543,0.1653541624546051,0.0,1.0,0.0,0.0,8.0,21.0,5.0,2.0,0.0,0.1599055677652359,-7.159536838531494
DBPWSSGDRRHUNT-AYUYWISESA-N,DBPWSSGDRRHUNT,CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,geom_drugs,True,batch7,-6.810480117797852,0.2501254379749298,2.646702527999878,3.8808088302612305,2.4937291145324707,1.1760573387145996,1.0,1.0,0.6666666865348816,0.0,2.176727294921875,0.0,0.0,3.1349525451660156,0.0,0.0,0.3727208971977234,0.0,0.0,15.0,32.0,2.0,1.0,0.0,0.1587432771921157,-6.810480117797852
DBRJYTJSEBJYMI-UHFFFAOYSA-N,DBRJYTJSEBJYMI,Cc1ccc2nc(SCC(=O)c3ccc(Cl)s3)[nH]c2c1,geom_drugs,True,batch7,-5.788071155548096,0.2591853737831116,1.6184459924697876,3.061817407608032,2.267889976501465,0.924788534641266,1.0,0.9548940062522888,0.800000011920929,1.0,1.74050772190094,0.0,0.0,0.8973398804664612,0.8735243082046509,0.0,1.0,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1751155853271484,-5.788071155548096
DBSAGBWGKCARMV-UHFFFAOYSA-N,DBSAGBWGKCARMV,COC(=O)C1=C(O)CSC1=Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-5.489871025085449,0.2978191077709198,3.442425012588501,3.1949942111968994,0.9517678022384644,0.8757562637329102,1.0,0.845880389213562,0.6190476417541504,0.0,2.3004631996154785,0.0,0.0242405571043491,2.355097770690918,0.7642649412155151,0.0289767012000083,1.0,0.0,0.0,3.0,14.0,1.0,2.0,0.0,0.1433597803115844,-5.489871025085449
DBYGRYMQFSHUBK-UHFFFAOYSA-N,DBYGRYMQFSHUBK,CC(=O)NC(CC(=O)N1CCCC1)c1ccccc1,geom_drugs,True,batch7,-5.9303412437438965,0.2634426355361938,3.114194393157959,4.0753397941589355,1.906684398651123,0.9105949997901917,1.0,0.949233889579773,0.6315789222717285,1.0,1.847027063369751,0.0,0.0,2.9114301204681396,0.0,0.0,0.6030726432800293,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.1917222440242767,-5.9303412437438965
DCHMRKAITIPVLC-UHFFFAOYSA-N,DCHMRKAITIPVLC,CCCSc1nc2cc(C)c(C)cc2n1CC(C)O,geom_drugs,True,batch7,-6.661492824554443,0.2838388085365295,2.801280975341797,3.920433521270752,2.2157444953918457,0.9679713249206544,1.0,0.9970521926879884,0.6842105388641357,2.0,1.639303207397461,0.0,0.0977114364504814,3.3090758323669434,0.6057060360908508,0.0980025008320808,1.0,0.0,0.0,9.0,20.0,2.0,0.0,0.0,0.199324294924736,-6.661492824554443
DCJHNCHHNUNCPX-XNTDXEJSSA-N,DCJHNCHHNUNCPX,C/C(=N\NC(=S)NC1CCCCC1)c1cccs1,geom_drugs,True,batch7,-5.169744491577148,0.2692959308624267,4.3494062423706055,4.808714866638184,0.9991177916526794,0.920802891254425,0.9959261417388916,0.6719930768013,0.6111111044883728,0.0,2.1376969814300537,0.0,0.0,4.149163246154785,0.495259016752243,0.0,1.0,0.0,0.0,2.0,13.0,3.0,1.0,0.0,0.1432087570428848,-5.169744491577148
DCPORXIEYXSVRE-UHFFFAOYSA-N,DCPORXIEYXSVRE,OCCN1CCN(C(=S)c2ccc(Br)cc2)CC1,geom_drugs,True,batch7,-5.28594446182251,0.2856630086898803,0.8840335011482239,1.4257057905197144,3.0769777297973633,0.9184516072273254,1.0,1.0,0.8333333134651184,0.0,2.174410104751587,0.0,0.032574787735939,4.529513835906982,0.0,0.1013507768511772,0.2885806858539581,0.0,0.0,7.0,24.0,2.0,2.0,0.0,0.2306700199842453,-5.28594446182251
DCVVNDTUMUUPBX-UHFFFAOYSA-N,DCVVNDTUMUUPBX,COc1cc2c(cc1NC(=O)c1cccc(F)c1)CCCC2,geom_drugs,True,batch7,-6.163889408111572,0.2484410405158996,4.092433452606201,4.995228290557861,2.628229856491089,0.9774050116539,1.0,1.0,0.5909090638160706,1.0,1.6879910230636597,0.0,0.0,6.393543243408203,0.13823963701725,0.0,0.7284350395202637,0.0,0.0,7.0,22.0,2.0,0.0,0.0,0.1717728376388549,-6.163889408111572
DDCCIGORNPGVJG-UHFFFAOYSA-N,DDCCIGORNPGVJG,O=S(=O)(NCc1ccco1)c1ccc(Cl)nc1,geom_drugs,True,batch7,-4.991494178771973,0.3638544082641601,0.6291181445121765,2.077260732650757,3.274378538131714,0.7592257857322693,1.0,0.8932783007621765,0.9411764740943908,0.0,2.4660706520080566,0.0,0.0,1.8637315034866333,0.1675829887390136,0.0,0.9103198647499084,0.0,0.0,5.0,16.0,5.0,1.0,0.2033333331346511,0.2232087552547454,-4.991494178771973
DDFZWZOMOJAGID-UHFFFAOYSA-N,DDFZWZOMOJAGID,Fc1cccc(CN2CCN(c3ncccn3)CC2)c1,geom_drugs,True,batch7,-5.755771160125732,0.3288643360137939,2.89896559715271,3.9557113647460938,2.33819842338562,0.89614337682724,1.0,0.8754721879959106,0.6000000238418579,0.0,2.3336453437805176,0.0,0.1119521483778953,4.154861927032471,0.4456165134906769,0.1406130641698837,1.0,0.0,0.0,6.0,19.0,4.0,1.0,0.0,0.1297778040170669,-5.755771160125732
DDLQXDBVXGRQRI-UHFFFAOYSA-N,DDLQXDBVXGRQRI,CCCCNC(=O)N(C)c1nc2ccccc2s1,geom_drugs,True,batch7,-4.770700454711914,0.3041322231292724,3.1202032566070557,3.759147882461548,1.501741647720337,0.8590394258499146,1.0,0.9014156460762024,0.7222222089767456,0.0,2.3230226039886475,0.0,0.0202426277101039,2.864703416824341,0.0,0.0416392721235752,0.689052939414978,0.0,0.0,9.0,20.0,4.0,1.0,0.0,0.2023982107639312,-4.770700454711914
DDWGKXQYIPYAKM-UHFFFAOYSA-N,DDWGKXQYIPYAKM,COc1ccnc(Oc2ccccc2)c1C(N)=O,geom_drugs,True,batch7,-5.7039875984191895,0.3255905210971832,3.5304207801818848,3.7695553302764897,1.2142581939697266,0.7748817205429077,0.9369208812713624,0.8195165395736694,0.6111111044883728,1.0,1.676549792289734,0.0,0.0,5.165847301483154,0.4967658519744873,0.0,0.6766268610954285,1.0,0.8814417719841003,6.0,15.0,2.0,2.0,0.0962666645646095,0.1837199479341507,-5.7039875984191895
DDWVAUPWJALSHS-UHFFFAOYSA-N,DDWVAUPWJALSHS,Cc1cccc(-c2oc3ccccc3c2C#CCCCCO)c1,geom_drugs,True,batch7,-4.936835765838623,0.2161005139350891,4.008265495300293,4.263965606689453,1.2515498399734497,1.061075210571289,0.8973000645637512,0.8413913249969482,0.47826087474823,1.0,1.7939493656158447,0.0,0.0,3.933434247970581,0.8436654210090637,0.0,1.0,0.0,0.0,6.0,14.0,1.0,2.0,0.0,0.1418521851301193,-4.936835765838623
DECCRUBOWDDGBB-UHFFFAOYSA-N,DECCRUBOWDDGBB,COc1cccc(OC)c1CC1SC(=O)NC1=O,geom_drugs,True,batch7,-4.053854465484619,0.2835694551467895,3.615204334259033,4.393563747406006,1.7633452415466309,0.8140501976013184,0.8452723622322083,0.4466391503810882,0.6111111044883728,0.0,2.3068809509277344,0.0,0.0,1.583842396736145,0.4871186316013336,0.0,0.6834245920181274,0.0,0.0,2.0,8.0,5.0,2.0,0.0771666690707206,0.3000863492488861,-4.053854465484619
DEKNGTYNYQKWRH-UHFFFAOYSA-N,DEKNGTYNYQKWRH,CCN(CC)C(=S)SCC(=O)c1c(C)[nH]c2ccccc12,geom_drugs,True,batch7,-4.853429794311523,0.2521810531616211,1.1633540391921997,2.8551361560821533,2.853353261947632,1.0509247779846191,1.0,1.0,0.761904776096344,0.0,2.239332437515259,0.0,0.0,2.5230677127838135,0.9025462865829468,0.0,0.6739543080329895,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.3177007734775543,-4.853429794311523
DEQYSMOBGAWMAL-UHFFFAOYSA-N,DEQYSMOBGAWMAL,COC(=O)C1C(=O)NCC1c1ccc(OC)cc1,geom_drugs,True,batch7,-6.169292449951172,0.3332889676094055,0.3045407235622406,1.6669106483459473,3.3482704162597656,0.8100358247756958,1.0,1.0,1.0,0.0,2.16945481300354,0.0,0.0183374434709548,1.2731704711914062,0.7645999789237976,0.0463913492858409,1.0,0.0,0.0,9.0,26.0,5.0,3.0,0.0771666690707206,0.1685610264539718,-6.169292449951172
DERBQRRPHWJKMQ-UHFFFAOYSA-N,DERBQRRPHWJKMQ,Cc1cc(C)n(CC(=O)Nc2cccc(C(F)(F)F)c2)n1,geom_drugs,True,batch7,-5.556816577911377,0.267829030752182,2.856321096420288,4.318476676940918,2.283691167831421,0.8979211449623108,1.0,0.9232904314994812,0.6190476417541504,1.0,2.0079004764556885,0.0,8.685706234246027e-06,8.318227767944336,0.0,0.0121355075389146,0.1080767437815666,0.0,0.0,8.0,19.0,4.0,1.0,0.0,0.1562774032354354,-5.556816577911377
DESVSDVPTMWSCX-UHFFFAOYSA-O,DESVSDVPTMWSCX,COC(=O)c1ccc(C[NH+]2CCSC2=N)cc1,geom_drugs,True,batch7,-6.738624095916748,0.3303298950195312,0.6887844204902649,2.304375648498535,3.1175906658172607,0.8071110844612122,1.0,1.0,0.8235294222831726,1.0,2.0631656646728516,0.0,0.0294012371450662,4.657479286193848,0.0,0.1000075191259384,0.8331606388092041,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.1346769630908966,-6.738624095916748
DFTYRYYXGZCRKV-UHFFFAOYSA-O,DFTYRYYXGZCRKV,CC[NH+](CC)CCOC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch7,-6.271466255187988,0.2783399820327759,0.1835255622863769,1.8477325439453125,3.3396387100219727,0.9200860261917114,1.0,1.0,0.8888888955116272,0.0,2.2490792274475098,0.0,0.0173714067786932,0.7892974615097046,0.9191296696662904,0.0742692649364471,1.0,0.0,0.0,10.0,26.0,3.0,2.0,0.0,0.1512198895215988,-6.271466255187988
DGQXYIVRJSXMFF-RMKNXTFCSA-N,DGQXYIVRJSXMFF,O=C(/C=C/c1ccccc1)NNC(=O)C1CC1,geom_drugs,True,batch7,-4.596364974975586,0.3439889848232269,3.1985416412353516,3.9733242988586426,3.0077102184295654,0.7793835401535034,0.9846321940422058,0.6979365348815918,0.6470588445663452,0.0,2.158478021621704,0.0,0.0,3.576878786087036,0.0,0.0,0.7103908658027649,0.0,0.0,2.0,14.0,4.0,0.0,0.0,0.1637490689754486,-4.596364974975586
DHAIHTADTTVAFV-UHFFFAOYSA-N,DHAIHTADTTVAFV,OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccccc1Cl)CC2,geom_drugs,True,batch7,-5.600216388702393,0.2716490626335144,4.166511058807373,3.393491268157959,2.3718788623809814,1.2960573434829712,1.0,1.0,0.4642857015132904,1.0,2.0417964458465576,0.0,0.0703219100832939,3.631193161010742,0.180287092924118,0.1473355293273925,0.4899599850177765,0.0,0.0,11.0,22.0,1.0,3.0,0.0,0.218407467007637,-5.600216388702393
DHUZXFCDTUKFLS-UHFFFAOYSA-N,DHUZXFCDTUKFLS,Cc1cccc(NC(=O)C(C)SCc2ccccc2)c1,geom_drugs,True,batch7,-4.980569362640381,0.2583601772785187,0.5658687949180603,2.2133631706237793,2.893012523651123,0.9779784679412842,1.0,1.0,0.800000011920929,0.0,2.494832992553711,0.0,0.0,2.0723342895507812,0.005797010846436,0.0,0.5941022038459778,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.1690012365579605,-4.980569362640381
DIJBBFAJBIOJAT-UHFFFAOYSA-N,DIJBBFAJBIOJAT,COCCNC(=O)CN1c2ccccc2CC1C,geom_drugs,True,batch7,-5.63803243637085,0.2779059708118438,1.802659034729004,3.1888346672058105,2.535557985305786,0.8735770583152771,1.0,1.0,0.7777777910232544,1.0,1.8472880125045776,0.0,0.0,3.4843177795410156,0.5167229175567627,0.0,0.589091420173645,0.0,0.0,4.0,23.0,3.0,2.0,0.0,0.1881424784660339,-5.63803243637085
DINDKYCVVXFCMR-UHFFFAOYSA-N,DINDKYCVVXFCMR,CCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(F)cc1,geom_drugs,True,batch7,-4.187770843505859,0.1754165589809417,5.313636302947998,5.877779960632324,1.4851109981536863,1.2408028841018677,0.7415791153907776,0.6241747736930847,0.2857142984867096,1.0,1.903385043144226,0.0,0.0,7.284546852111816,0.0,0.0,0.6293904781341553,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.1280811578035354,-4.187770843505859
DIONZVGMFIWOIF-UHFFFAOYSA-N,DIONZVGMFIWOIF,Cc1ccc(C(=O)NNC(=O)c2ccco2)cc1,geom_drugs,True,batch7,-4.894692420959473,0.3545052111148834,1.2224892377853394,2.907428026199341,2.6940157413482666,0.7806451320648193,1.0,0.9410965442657472,0.8888888955116272,0.0,2.237591028213501,0.0,0.0170151721686124,4.252110004425049,0.2672518491744995,0.0448797456920146,1.0,0.0,0.0,8.0,16.0,5.0,0.0,0.1889999955892563,0.1523873209953308,-4.894692420959473
DIVMDOLWRYXUNN-UHFFFAOYSA-N,DIVMDOLWRYXUNN,CCCCOC(=O)c1cc(Cl)c(O)c(OC)c1,geom_drugs,True,batch7,-4.327932834625244,0.3411634564399719,2.861327886581421,3.9786012172698975,2.156454086303711,0.8151111006736755,1.0,0.949233889579773,0.6470588445663452,0.0,2.352241277694702,0.0,0.0436432063579559,2.839916229248047,0.6433035135269165,0.0450810827314853,0.7444028854370117,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1891733109951019,-4.327932834625244
DJJQLLJWAWMXSP-UHFFFAOYSA-N,DJJQLLJWAWMXSP,O=C(Nc1cccc2ccccc12)NC1Cc2ccccc2C1,geom_drugs,True,batch7,-6.1865973472595215,0.2567066550254822,4.470181941986084,5.399633884429932,3.215242624282837,1.0102078914642334,1.0,0.9711086750030518,0.52173912525177,0.0,2.1351239681243896,0.0,0.0043394053354859,5.733279705047607,0.1077819541096687,0.0431749671697616,0.7369645833969116,0.0,0.0,3.0,19.0,2.0,0.0,0.0,0.1895849108695984,-6.1865973472595215
DJKNRCWSXSZACF-UHFFFAOYSA-N,DJKNRCWSXSZACF,CC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1,geom_drugs,True,batch7,-5.646277904510498,0.3045192956924438,1.898555040359497,2.881925106048584,1.9996483325958252,0.8256344199180603,1.0,0.8195165395736694,0.7647058963775635,1.0,2.08845591545105,0.0,0.0,4.262281894683838,0.3329831957817077,0.0,0.7341477274894714,1.0,0.7933129668235779,9.0,15.0,4.0,2.0,0.0,0.1729710698127746,-5.646277904510498
DJPSCONZKNJHKI-UHFFFAOYSA-N,DJPSCONZKNJHKI,O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1,geom_drugs,True,batch7,-3.5970547199249268,0.1576984822750091,5.83650541305542,6.812785625457764,2.1249420642852783,0.9144372940063475,0.5818965435028076,0.520400881767273,0.3333333432674408,1.0,1.823646068572998,0.0,0.0,7.769329071044922,0.1218025833368301,0.0,0.6284605860710144,0.0,0.0,1.0,9.0,1.0,1.0,0.0216000005602836,0.1665093600749969,-3.5970547199249268
DJQFWZZEDRTVFZ-UHFFFAOYSA-N,DJQFWZZEDRTVFZ,COC(=O)c1ccncc1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch7,-5.029405117034912,0.2559005916118622,4.3052144050598145,5.233274936676025,2.606783151626587,0.8292186260223389,0.8141247630119324,0.6707769632339478,0.5,1.0,1.9829517602920532,0.0,0.0003238608769606,7.334323406219482,0.1027378812432289,0.0464726239442825,0.4483819305896759,0.0,0.0,3.0,12.0,2.0,0.0,0.0552666671574115,0.1732673645019531,-5.029405117034912
DJSIHRSMAAHWEI-UHFFFAOYSA-N,DJSIHRSMAAHWEI,CC1=C(C)C(OCCBr)N(c2cc(O)c(Cl)cc2F)C1=O,geom_drugs,True,batch7,-3.99050498008728,0.2023127824068069,4.344770908355713,4.650998115539551,1.4994447231292725,0.9783799052238464,0.7760353088378906,0.632687509059906,0.4761904776096344,0.0,2.1756904125213623,0.0,0.0,0.7388390302658081,0.9760214686393738,0.0,1.0,0.0,0.0,6.0,10.0,2.0,2.0,0.0,0.1604613363742828,-3.99050498008728
DJSPGPZDNXCAFB-UHFFFAOYSA-N,DJSPGPZDNXCAFB,CC(C)(C)CC(C)(C)NC1=CC(=O)OC12CCCCC2,geom_drugs,True,batch7,-5.136673927307129,0.2526573836803436,3.9075944423675537,3.8347673416137695,1.1740527153015137,1.049978494644165,1.0,1.0,0.5,0.0,2.177912712097168,0.0,0.0009658168419264,6.762707710266113,0.2630618512630462,0.0461357235908508,0.5399907827377319,0.0,0.0,9.0,25.0,1.0,1.0,0.0,0.1583530306816101,-5.136673927307129
DJUMKJXVFMWXJU-UHFFFAOYSA-N,DJUMKJXVFMWXJU,COc1ccc(OC)c(NC(=O)Cn2cccc2)c1,geom_drugs,True,batch7,-5.44382905960083,0.2848597466945648,3.450009822845459,4.181694030761719,1.6081743240356443,0.8593548536300659,1.0,0.7457547783851624,0.6315789222717285,1.0,1.886049747467041,0.0,0.0,3.94108510017395,0.0,0.0,0.2011678218841552,0.0,0.0,2.0,14.0,4.0,2.0,0.0,0.1610092371702194,-5.44382905960083
DJVYNAMGIBOBFU-UHFFFAOYSA-N,DJVYNAMGIBOBFU,COc1cc(SC)ccc1C(=O)Nc1ccccc1,geom_drugs,True,batch7,-5.297476291656494,0.2538709640502929,4.546505451202393,4.892432689666748,0.9070075750350952,0.8831254243850708,0.9207531213760376,0.7457547783851624,0.5263158082962036,1.0,2.078362464904785,0.0,0.0,5.731934547424316,0.1995987296104431,0.0,0.5284973978996277,0.0,0.0,1.0,14.0,1.0,1.0,0.0,0.2584847807884216,-5.297476291656494
DJXZMJWCDITTEO-UHFFFAOYSA-N,DJXZMJWCDITTEO,O=C(CCN1CCCCC1)c1ccc2c(c1)OCO2,geom_drugs,True,batch7,-6.028408527374268,0.3106439709663391,0.4359317719936371,1.5125951766967771,3.0506064891815186,0.8814623951911926,1.0,1.0,0.7894737124443054,0.0,2.3510215282440186,0.0,0.0583357959985733,3.610399007797241,0.0,0.1216891556978225,1.0,0.0,0.0,3.0,26.0,3.0,2.0,0.0,0.1561674177646637,-6.028408527374268
DKECOLWHOUNHGA-UHFFFAOYSA-N,DKECOLWHOUNHGA,CCN(c1ccccc1)C1(O)C(=O)c2ccccc2C1=O,geom_drugs,True,batch7,-7.29241418838501,0.2716862261295318,0.5502995848655701,1.4135009050369265,3.2292704582214355,0.9161863923072816,1.0,1.0,0.9523809552192688,0.0,2.2704999446868896,0.0,0.0,1.9234235286712649,0.0134883150458335,0.0,0.7715650200843811,0.0,0.0,10.0,27.0,4.0,2.0,0.0,0.3545102775096893,-7.29241418838501
DKFNRSNSFSDSLH-UHFFFAOYSA-N,DKFNRSNSFSDSLH,CCSc1nc(N)c2c3c(sc2n1)CN(C)CC3,geom_drugs,True,batch7,-4.3705902099609375,0.2952516973018646,4.9790568351745605,5.019690036773682,0.7794319987297058,0.8683584332466125,0.9248217940330504,0.7498234510421753,0.5,1.0,1.9815566539764404,0.0,0.0748477727174758,3.4556047916412354,0.0,0.1521606594324112,0.3380204439163208,0.0,0.0,1.0,16.0,1.0,2.0,0.0,0.0945547372102737,-4.3705902099609375
DKJVLZWBRSUBKC-UHFFFAOYSA-N,DKJVLZWBRSUBKC,CC1(C)C(c2ccccc2)=NC(c2ccc(Br)cc2)N1O,geom_drugs,True,batch7,-6.211361408233643,0.2461832165718078,2.63087797164917,2.016319990158081,2.8080198764801025,0.995526909828186,1.0,1.0,0.7142857313156128,1.0,1.9233202934265137,0.0,0.0,3.6810245513916016,0.2298644334077835,0.0,0.3521300256252289,1.0,0.8514278531074524,7.0,20.0,3.0,1.0,0.0,0.2444344907999038,-6.211361408233643
DKVLLZFQSHHOCN-UHFFFAOYSA-N,DKVLLZFQSHHOCN,Cc1ccccc1NC(=S)NNC(=O)c1cccc(Br)c1,geom_drugs,True,batch7,-5.398873329162598,0.2568749189376831,2.0532283782958984,1.7114256620407104,2.180823802947998,0.9894480109214784,1.0,0.8932783007621765,0.7142857313156128,0.0,2.1818113327026367,0.0,0.0,3.375908613204956,0.6074391007423401,0.0,0.8191280364990234,0.0,0.0,6.0,16.0,4.0,1.0,0.0,0.1748361587524414,-5.398873329162598
DLIMHJASWFYFOX-UHFFFAOYSA-N,DLIMHJASWFYFOX,NC(=O)c1cccc(CC(=O)c2ccccc2)c1,geom_drugs,True,batch7,-6.732387065887451,0.3216783702373504,1.0703624486923218,2.757962703704834,2.721466541290283,0.8007455468177795,1.0,1.0,0.8888888955116272,1.0,1.9092931747436523,0.0,0.0,5.366540431976318,0.4047814607620239,0.0,0.7587561011314392,0.0,0.0,7.0,24.0,1.0,1.0,0.0008888888987712,0.1518650949001312,-6.732387065887451
DLULNHUKRUXZEH-UHFFFAOYSA-N,DLULNHUKRUXZEH,Cc1cc(NC(=O)C2(c3ccccc3)CCCC2)no1,geom_drugs,True,batch7,-4.263149738311768,0.2552773952484131,3.337702751159668,4.576478481292725,2.1936445236206055,0.9148674011230468,0.9327452182769777,0.6719930768013,0.550000011920929,0.0,2.4731366634368896,0.0,0.0,4.335580348968506,0.187560573220253,0.0,0.7272903323173523,0.0,0.0,2.0,13.0,4.0,2.0,0.0,0.1197077706456184,-4.263149738311768
DLWOCFVRDZWCIK-UHFFFAOYSA-N,DLWOCFVRDZWCIK,CCC(=O)Nc1cc2c(cc1C(=O)CC)OCCO2,geom_drugs,True,batch7,-5.686233997344971,0.2834078669548034,2.7080371379852295,3.712176322937012,1.9677009582519531,0.8621935248374939,1.0,0.9192217588424684,0.6842105388641357,1.0,1.7308247089385986,0.0,0.0,5.238029956817627,0.3589154481887817,0.0,0.8262292742729187,0.0,0.0,5.0,17.0,3.0,3.0,0.0463000014424324,0.1314015835523605,-5.686233997344971
DLWUZZMMXCRNMJ-DHDCSXOGSA-N,DLWUZZMMXCRNMJ,O=C(N/N=C\c1ccccn1)c1ccccc1O,geom_drugs,True,batch7,-5.230305194854736,0.3625615239143371,1.3368299007415771,1.2668393850326538,2.7816288471221924,0.7608315348625183,1.0,0.8932783007621765,0.8333333134651184,0.0,2.3690693378448486,0.0,0.0,1.1181282997131348,0.7660751342773438,0.0,1.0,0.0,0.0,3.0,16.0,5.0,1.0,0.2430000007152557,0.227133572101593,-5.230305194854736
DLZUBMGMHUNDLF-UHFFFAOYSA-N,DLZUBMGMHUNDLF,CC12CC(C=O)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,geom_drugs,True,batch7,-6.7923784255981445,0.2500679194927215,3.157524824142456,2.2505433559417725,1.982980728149414,1.1995412111282349,1.0,1.0,0.625,0.0,2.2207345962524414,0.0,0.0,4.278430938720703,0.0,0.0,0.1891432702541351,0.0,0.0,17.0,32.0,1.0,1.0,0.0,0.1847362220287323,-6.7923784255981445
DMDBLUSZKQTXAP-UHFFFAOYSA-N,DMDBLUSZKQTXAP,Cc1ccc2c(CC(=O)NC3CCCc4ccccc43)coc2c1,geom_drugs,True,batch7,-5.917480945587158,0.2410872876644134,2.175286293029785,3.474156141281128,2.710343837738037,1.0844157934188845,1.0,1.0,0.625,1.0,1.8465921878814695,0.0,0.0,3.2809784412384033,0.5193762183189392,0.0,0.6403764486312866,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1528104096651077,-5.917480945587158
DMDVDEHNWMBMDZ-UHFFFAOYSA-O,DMDVDEHNWMBMDZ,CC([NH2+]Cc1ccccc1O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-5.655702114105225,0.2686542868614197,2.246131658554077,3.5753424167633057,2.323707103729248,1.039684534072876,1.0,1.0,0.7142857313156128,0.0,2.1919870376586914,0.0,0.0353996641933918,4.344087600708008,0.130243644118309,0.0982076078653335,1.0,0.0,0.0,9.0,28.0,2.0,2.0,0.0,0.1564958840608596,-5.655702114105225
DMEADVRFQJABRK-UHFFFAOYSA-N,DMEADVRFQJABRK,CCCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1,geom_drugs,True,batch7,-4.598337650299072,0.2776804268360138,3.773612976074219,4.401660919189453,1.879561185836792,0.8945662975311279,0.9943947792053224,0.8454599976539612,0.5789473652839661,0.0,2.114640474319458,0.0,0.0,5.7080512046813965,0.2321736514568328,0.0,0.8169826865196228,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1341940313577652,-4.598337650299072
DMLFSTOYYDTUGW-XNTDXEJSSA-N,DMLFSTOYYDTUGW,S=C(N/N=C/c1ccc(Br)cc1)N1CCCCC1,geom_drugs,True,batch7,-5.448424816131592,0.2749733626842499,0.3893805146217346,1.3721024990081787,3.177624225616455,0.905978500843048,1.0,1.0,0.8888888955116272,0.0,2.454759359359741,0.0,0.0,2.6298646926879883,0.257342517375946,0.0,0.1682437062263488,0.0,0.0,6.0,23.0,3.0,0.0,0.0,0.173156663775444,-5.448424816131592
DMLUQMJMYFWUGV-BQYQJAHWSA-N,DMLUQMJMYFWUGV,CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch7,-4.8101372718811035,0.3232600688934326,1.7880809307098389,3.196044445037842,2.4356186389923096,0.8125877976417542,1.0,1.0,0.8333333134651184,0.0,2.450620174407959,0.0,0.0,2.145338296890259,0.017346765846014,0.0,0.4369879066944122,0.0,0.0,9.0,20.0,4.0,2.0,0.0,0.1359856128692627,-4.8101372718811035
DMPRDLOPHVEHAX-UHFFFAOYSA-N,DMPRDLOPHVEHAX,O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(C2CCSCC2)C1,geom_drugs,True,batch7,-6.307947635650635,0.266885757446289,1.1895015239715576,2.9077093601226807,2.421187400817871,1.120401382446289,1.0,1.0,0.625,0.0,2.2899508476257324,0.0,0.0364421010017395,1.9417966604232788,0.3278869986534118,0.05413568764925,0.8849890828132629,0.0,0.0,5.0,26.0,2.0,1.0,0.0,0.1340197920799255,-6.307947635650635
DMTDVNHHYWDIHE-UHFFFAOYSA-N,DMTDVNHHYWDIHE,CCN1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1,geom_drugs,True,batch7,-5.0353312492370605,0.2927110493183136,3.2734694480895996,3.7384889125823975,1.3905630111694336,1.0925590991973877,1.0,1.0,0.5833333134651184,0.0,2.289172649383545,0.0,0.0928887948393821,2.0682122707366943,0.4573336839675903,0.12794990837574,0.4597539603710174,0.0,0.0,5.0,21.0,4.0,2.0,0.0,0.1447503119707107,-5.0353312492370605
DMUABBMMFBSKOI-UHFFFAOYSA-N,DMUABBMMFBSKOI,CN(C)CC#CCC(O)(c1ccccc1)C1CCCCC1,geom_drugs,True,batch7,-5.173731327056885,0.2413607686758041,3.6681711673736577,4.728159427642822,2.14310884475708,1.0777921676635742,1.0,1.0,0.5714285969734192,1.0,1.8801376819610596,0.0,0.0002401399833615,7.98606014251709,0.0,0.1474084258079528,0.6538680195808411,0.0,0.0,6.0,25.0,1.0,0.0,0.0,0.158822476863861,-5.173731327056885
DMVMYPJFXWYROQ-UHFFFAOYSA-N,DMVMYPJFXWYROQ,C=Cn1ccnc1P(=S)(c1nccn1C=C)C1CCCCC1,geom_drugs,True,batch7,-3.5857019424438477,0.2111517190933227,4.863104343414307,5.496221542358398,1.5405595302581787,1.0890896320343018,0.8392725586891174,0.7279486656188965,0.3181818127632141,0.0,2.4256410598754883,0.0,0.0007796958670951,7.512613296508789,0.0,0.1630332767963409,0.615679919719696,0.0,0.0,2.0,16.0,0.0,1.0,0.0,0.0755476728081703,-3.5857019424438477
DMXGFDSGVSISBY-UHFFFAOYSA-N,DMXGFDSGVSISBY,CN1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1,geom_drugs,True,batch7,-4.603598117828369,0.3428414165973663,0.4075300395488739,1.9798667430877688,3.417463779449463,0.8852759599685669,1.0,0.9970521926879884,0.8888888955116272,0.0,2.2532429695129395,0.0,0.1334697157144546,2.8356070518493652,0.8918701410293579,0.1379746794700622,1.0,0.0,0.0,10.0,20.0,5.0,1.0,0.0,0.1544422954320907,-4.603598117828369
DMZIGUJFNVPVCA-UHFFFAOYSA-N,DMZIGUJFNVPVCA,COCCCNC(=S)Nc1c(C)cc(C)cc1C,geom_drugs,True,batch7,-3.6612722873687744,0.2548941671848297,1.2963950634002686,2.8313241004943848,2.409482479095459,0.9418781399726868,1.0,1.0,0.7777777910232544,1.0,1.88511323928833,0.0,0.0,3.2330775260925293,0.4822910130023956,0.0,0.8160821795463562,0.0,0.0,14.0,24.0,2.0,3.0,0.0,0.5078456401824951,-3.6612722873687744
DNISEWKNJMJDAL-UHFFFAOYSA-N,DNISEWKNJMJDAL,CSc1ccc(C#N)cc1NC(=O)c1ccccc1C,geom_drugs,True,batch7,-5.519738674163818,0.2704392671585083,3.5709662437438965,4.688366889953613,2.6794347763061523,0.9203727841377258,1.0,0.8714034557342529,0.6000000238418579,0.0,2.157982587814331,0.0,0.0,3.566819667816162,0.0,0.0,0.3571814596652984,0.0,0.0,4.0,17.0,2.0,0.0,0.0,0.1410511136054992,-5.519738674163818
DNLFUFFUKXVNDV-UHFFFAOYSA-N,DNLFUFFUKXVNDV,Cc1nn(CC(=O)Nc2ccccn2)c(C)c1Br,geom_drugs,True,batch7,-5.074789524078369,0.3080194890499115,1.269273042678833,2.5805327892303467,2.6830856800079346,0.8359856605529785,1.0,0.9484381675720216,0.8333333134651184,0.0,2.192868947982788,0.0,0.0,2.7087483406066895,0.6880456209182739,0.0,0.8381877541542053,0.0,0.0,4.0,17.0,5.0,1.0,0.0,0.1370920091867447,-5.074789524078369
DNMXQRMZDCZHGI-UHFFFAOYSA-N,DNMXQRMZDCZHGI,CC1CC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2S1,geom_drugs,True,batch7,-5.083040714263916,0.2506150305271148,2.3947041034698486,3.7734732627868657,2.5287928581237793,1.1101934909820557,1.0,1.0,0.695652186870575,0.0,2.1461074352264404,0.0,0.0,3.269252061843872,0.0,0.0,0.5962961912155151,0.0,0.0,10.0,28.0,4.0,1.0,0.0,0.1395585238933563,-5.083040714263916
DNYDSBPAGXPLLN-UHFFFAOYSA-O,DNYDSBPAGXPLLN,COc1ncnc2c1N=C1CC(C)(C)CC([NH3+])=C1S2,geom_drugs,True,batch7,-4.294774055480957,0.284640222787857,3.728869915008545,4.448130130767822,1.5391016006469729,0.8808888792991638,1.0,0.7198113203048706,0.6842105388641357,0.0,2.282557249069214,0.0,0.0,2.665696144104004,0.0,0.0,0.1593226641416549,0.0,0.0,5.0,13.0,4.0,1.0,0.2001333385705948,0.1486318409442901,-4.294774055480957
DNYWEYLVKVBVOX-UHFFFAOYSA-N,DNYWEYLVKVBVOX,CCN(CC)C(=O)C1CCCN(Cc2ccccc2C(F)(F)F)C1,geom_drugs,True,batch7,-5.2768988609313965,0.2705678939819336,2.6263461112976074,3.6970810890197754,2.1576950550079346,1.1355125904083252,1.0,1.0,0.625,0.0,2.1687123775482178,0.0,0.0449475795030593,3.889612197875977,0.5247359871864319,0.0506220944225788,1.0,0.0,0.0,13.0,34.0,3.0,2.0,0.0,0.218449980020523,-5.2768988609313965
DOGIMKFPUPJJDX-UHFFFAOYSA-N,DOGIMKFPUPJJDX,COc1ccc(C(=O)NC2CCCc3ccccc32)cc1,geom_drugs,True,batch7,-5.094968318939209,0.2280615866184234,4.3181843757629395,5.122941493988037,3.3667681217193604,0.9630107283592224,0.9094591736793518,0.7716982960700989,0.4761904776096344,1.0,1.957502365112305,0.0,0.0,5.080791473388672,0.1768099069595337,0.0,0.5920397043228149,0.0,0.0,6.0,15.0,2.0,1.0,0.0,0.1520400792360305,-5.094968318939209
DOGQVKFHBMNJGG-UHFFFAOYSA-N,DOGQVKFHBMNJGG,CCOC(=O)c1cnc2c(ccc3ccccc32)c1N,geom_drugs,True,batch7,-6.020847320556641,0.2992582321166992,2.512460231781006,3.7233774662017822,2.5272393226623535,0.857691764831543,1.0,1.0,0.75,0.0,2.1295650005340576,0.0,0.0078511880710721,5.894165515899658,0.3019867837429046,0.0481969937682151,0.6320257782936096,0.0,0.0,5.0,19.0,2.0,1.0,0.0434166677296161,0.0903074443340301,-6.020847320556641
DOUSGGFJFBCVNW-UHFFFAOYSA-N,DOUSGGFJFBCVNW,CCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1c1ccccc1C2=O,geom_drugs,True,batch7,-2.794904947280884,0.2361848503351211,4.991786479949951,5.032497406005859,0.7327374219894409,1.4226523637771606,0.9847391843795776,0.86733478307724,0.3870967626571655,1.0,2.017749071121216,0.0,0.0,6.408973217010498,0.5330182313919067,0.0,1.0,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.2827023863792419,-2.794904947280884
DPBYTJYDUICGCQ-UHFFFAOYSA-N,DPBYTJYDUICGCQ,COc1ccc(OCCN2CCOCC2)cc1,geom_drugs,True,batch7,-4.400069236755371,0.3394568860530853,1.4461358785629272,3.049487352371216,2.717421770095825,0.8222795724868774,1.0,1.0,0.8823529481887817,0.0,2.2670655250549316,0.0,0.0505482591688632,4.301048755645752,0.2274600863456726,0.1368866115808487,1.0,0.0,0.0,6.0,24.0,3.0,3.0,0.0,0.1531835496425628,-4.400069236755371
DPHZTCZRKHWRBE-UHFFFAOYSA-N,DPHZTCZRKHWRBE,CC1CCCC(N2CCN(C(=O)c3ccc(F)cc3)CC2)C1,geom_drugs,True,batch7,-6.81785774230957,0.2960536479949951,1.9576218128204343,3.143740177154541,3.105091094970703,1.0591541528701782,1.0,1.0,0.6818181872367859,0.0,2.135620355606079,0.0,0.0982377827167511,3.9556314945220943,0.5080621242523193,0.1133109256625175,1.0,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.1411952972412109,-6.81785774230957
DPJAVSCKVGBKCW-UHFFFAOYSA-N,DPJAVSCKVGBKCW,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccc(F)cc1,geom_drugs,True,batch7,-5.164038181304932,0.2120719999074936,3.721822023391723,5.118999481201172,2.3125133514404297,1.0014337301254272,0.8660117387771606,0.7226638793945312,0.4761904776096344,1.0,1.980729103088379,0.0,0.0,3.9270036220550537,0.2901794612407684,0.0,0.5638841390609741,0.0,0.0,1.0,14.0,2.0,0.0,0.0,0.2295948565006256,-5.164038181304932
DPNXCAIGIMLFBE-UHFFFAOYSA-N,DPNXCAIGIMLFBE,OCC1CCCN(c2ncnc3scc(-c4ccccc4)c23)C1,geom_drugs,True,batch7,-3.4969711303710938,0.2523696422576904,4.6513566970825195,4.7516560554504395,0.7542468905448914,1.046766996383667,1.0,0.8017104268074036,0.4347825944423675,0.0,2.28979229927063,0.0,0.0,0.834022045135498,0.9961353540420532,0.0,1.0,1.0,0.2598836123943329,9.0,18.0,3.0,2.0,0.0,0.170381411910057,-3.4969711303710938
DPWCSNJIRWOIPT-UHFFFAOYSA-N,DPWCSNJIRWOIPT,FC(F)(F)c1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,-5.91054105758667,0.2423678785562515,3.081028699874878,3.0393104553222656,1.1156901121139526,1.0918710231781006,1.0,1.0,0.5600000023841858,1.0,2.053889513015747,0.0,0.0032066162675619,5.478703498840332,0.659537672996521,0.0117439543828368,0.5273461937904358,0.0,0.0,4.0,23.0,4.0,3.0,0.0,0.1428215950727462,-5.91054105758667
DPZJCEADJIGIMS-UHFFFAOYSA-N,DPZJCEADJIGIMS,CCOc1ccc(NC(=O)c2ccncc2)cc1,geom_drugs,True,batch7,-5.201869964599609,0.3183864057064056,3.0595695972442627,2.0374398231506348,1.2167774438858032,0.8053046464920044,1.0,0.8973469734191895,0.6666666865348816,1.0,2.01147198677063,0.0,0.0,3.6845178604125977,0.7029631733894348,0.0,0.2350784242153167,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.1885582655668258,-5.201869964599609
DQIHYJNLNFGSJS-UHFFFAOYSA-N,DQIHYJNLNFGSJS,O=C(NC1CC(=O)c2sccc21)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-5.991679668426514,0.2088290601968765,4.77112340927124,5.229832172393799,3.1333508491516113,0.909333348274231,0.7721186280250549,0.7721186280250549,0.4545454680919647,1.0,2.071970224380493,0.0,0.0043238885700702,1.2902953624725342,0.6751735806465149,0.0107606723904609,1.0,0.0,0.0,1.0,14.0,0.0,1.0,0.0,0.1451921015977859,-5.991679668426514
DQMBJOGFJSJHGY-UHFFFAOYSA-N,DQMBJOGFJSJHGY,Clc1ccccc1CN1CCN(c2ncccn2)CC1,geom_drugs,True,batch7,-5.7332940101623535,0.2863908410072326,2.0889570713043213,3.464871406555176,2.869680404663086,0.9305519461631776,1.0,1.0,0.699999988079071,0.0,2.301450490951538,0.0,0.0416667163372039,4.460567474365234,0.0,0.1239784136414527,0.2938522398471832,0.0,0.0,6.0,24.0,4.0,2.0,0.0,0.1582224667072296,-5.7332940101623535
DQOATNUCXVMNEJ-UHFFFAOYSA-N,DQOATNUCXVMNEJ,COc1cccc(C(C)NC(=O)C2CCCC2)c1,geom_drugs,True,batch7,-5.8013529777526855,0.2719886004924774,3.251378059387207,4.20199728012085,2.8654613494873047,0.8871971368789673,1.0,0.949233889579773,0.6111111044883728,1.0,2.00487756729126,0.0,0.0,6.352150917053223,0.109923779964447,0.0,0.470905065536499,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.1541290581226349,-5.8013529777526855
DQTXAXKQLOODEX-UHFFFAOYSA-N,DQTXAXKQLOODEX,O=S(=O)(NCCO)c1cccc2cccnc12,geom_drugs,True,batch7,-4.0402302742004395,0.3581589758396148,0.9811381697654724,2.3502824306488037,3.0887465476989746,0.7538924813270569,1.0,0.94516521692276,0.9411764740943908,1.0,1.9952284097671509,0.0,0.0,1.0493355989456177,0.803778886795044,0.0,1.0,1.0,0.3699275255203247,6.0,17.0,5.0,1.0,0.3215000033378601,0.5461498498916626,-4.0402302742004395
DRAVTLCKENEKSN-UHFFFAOYSA-N,DRAVTLCKENEKSN,O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch7,-5.896483898162842,0.2545437514781952,2.5299527645111084,3.8347208499908447,2.1314914226531982,1.0354695320129397,1.0,1.0,0.692307710647583,0.0,2.2350270748138428,0.0,0.0035257039126008,4.631167888641357,0.1930386424064636,0.0117668658494949,0.6438719034194946,0.0,0.0,3.0,21.0,4.0,1.0,0.0,0.1838304996490478,-5.896483898162842
DRFVIOAEJXHUGJ-SDNWHVSQSA-N,DRFVIOAEJXHUGJ,C=CCOc1ccc(/C(CC)=N/O)cc1OC,geom_drugs,True,batch7,-2.5431995391845703,0.4008337557315826,2.508380651473999,3.382967472076416,1.970489740371704,0.8187527060508728,1.0,0.8714034557342529,0.7647058963775635,0.0,2.1894936561584473,0.0,0.1817274838685989,3.1827640533447266,0.4964845776557922,0.1817409843206405,0.4800096750259399,0.0,0.0,7.0,17.0,4.0,2.0,0.0,0.3368699550628662,-2.5431995391845703
DRQPJTGBUPUPFS-QGMBQPNBSA-N,DRQPJTGBUPUPFS,S=C(N/N=C/c1ccccc1Cl)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch7,-5.977790832519531,0.2465933412313461,2.910327196121216,3.7548115253448486,1.74190092086792,0.9918566346168518,1.0,0.8811323046684265,0.6666666865348816,1.0,1.7766094207763672,0.0,0.0,5.390290260314941,0.0,0.0,0.1606093645095825,0.0,0.0,3.0,14.0,3.0,1.0,0.0,0.1738108992576599,-5.977790832519531
DRSWSIYULRPJJV-UHFFFAOYSA-N,DRSWSIYULRPJJV,S=C(NNC(=S)NC1CC2C=CC1C2)NC1CC2C=CC1C2,geom_drugs,True,batch7,-5.656764984130859,0.251361221075058,4.256478786468506,4.798279285430908,3.101921558380127,1.0738637447357178,1.0,0.8235852122306824,0.5454545617103577,0.0,2.1744844913482666,0.0,0.0,5.008787155151367,0.0,0.0,0.5411198139190674,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.3136790990829468,-5.656764984130859
DSBOLLUEOCNIHD-UHFFFAOYSA-N,DSBOLLUEOCNIHD,Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCOCC3)c(=O)c2c1,geom_drugs,True,batch7,-5.8435587882995605,0.2362928539514541,3.3481602668762207,4.379349708557129,2.053032398223877,1.128487467765808,1.0,1.0,0.6000000238418579,2.0,1.945991277694702,0.0,0.0130881164222955,5.725653648376465,0.1355984956026077,0.1289704740047454,0.8616300225257874,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.1306068301200866,-5.8435587882995605
DSIQRWIHYLASFA-UHFFFAOYSA-N,DSIQRWIHYLASFA,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccccc1,geom_drugs,True,batch7,-5.619180202484131,0.2715670168399811,0.5082359313964844,2.0232996940612793,3.250254392623902,0.9023368954658508,1.0,1.0,0.9047619104385376,1.0,1.9574886560440063,0.0,0.0118522960692644,3.332253932952881,0.7628528475761414,0.0119042368605732,0.317095935344696,0.0,0.0,9.0,23.0,4.0,1.0,0.0,0.1498055607080459,-5.619180202484131
DSJASXHSXKGXPD-UHFFFAOYSA-N,DSJASXHSXKGXPD,CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCC1,geom_drugs,True,batch7,-4.722290992736816,0.2374452799558639,4.843313217163086,5.678792953491211,2.3999314308166504,1.0783942937850952,0.984786093235016,0.8973469734191895,0.4761904776096344,1.0,1.904427409172058,0.0,2.660601785464678e-05,8.815585136413574,0.0,0.1412074118852615,0.2383235692977905,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.1633193492889404,-4.722290992736816
DSZPJKJPJDTSLT-MDWZMJQESA-N,DSZPJKJPJDTSLT,Cc1ccc(/C=N/NC(=O)Cc2cccs2)o1,geom_drugs,True,batch7,-4.598986625671387,0.2818008065223694,3.9854178428649902,4.304357051849365,1.884995937347412,0.7797849178314209,0.7771313190460205,0.598231315612793,0.529411792755127,1.0,1.8873363733291624,0.0,0.0,5.816447734832764,0.314278095960617,0.0,0.7596895694732666,0.0,0.0,5.0,12.0,3.0,1.0,0.0,0.1442583501338958,-4.598986625671387
DTKOJTODGBOFDU-UHFFFAOYSA-N,DTKOJTODGBOFDU,CC(C)(C)NCc1cccn1-c1sc2c(c1C#N)CCCC2,geom_drugs,True,batch7,-4.616041660308838,0.2840200066566467,4.135441303253174,4.007282733917236,0.8396496772766113,1.0800000429153442,1.0,0.8714034557342529,0.5,0.0,2.237534284591675,0.0,0.0729440152645111,4.54015588760376,0.6658724546432495,0.1142851710319519,1.0,0.0,0.0,8.0,17.0,1.0,2.0,0.0,0.2731413543224334,-4.616041660308838
DTQNEFOKTXXQKV-HKUYNNGSSA-N,DTQNEFOKTXXQKV,COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1,geom_drugs,True,batch7,-5.962425708770752,0.2465835213661193,2.6959283351898193,3.750986814498902,2.146803855895996,1.0596128702163696,1.0,1.0,0.6363636255264282,1.0,2.0213723182678223,0.0,0.0105646476149559,5.907972812652588,0.0,0.1321502476930618,0.2813601791858673,0.0,0.0,7.0,24.0,2.0,2.0,0.0,0.3394097089767456,-5.962425708770752
DTZWKYVREFMAJA-UHFFFAOYSA-N,DTZWKYVREFMAJA,CC1=CC(C)C2(CO)COC(c3ccc(O)cc3)C1C2C,geom_drugs,True,batch7,-6.6863837242126465,0.244222491979599,2.00695276260376,1.6116584539413452,2.840712547302246,1.0166594982147217,1.0,1.0,0.8095238208770752,1.0,1.9077357053756712,0.0,0.0,7.366893291473389,0.4760763645172119,0.0,0.5100962519645691,0.0,0.0,18.0,33.0,2.0,2.0,0.0,0.201859638094902,-6.6863837242126465
DUACMAFSSZFOTM-UHFFFAOYSA-N,DUACMAFSSZFOTM,CCCCN1CN(Cc2ccco2)CNC1=S,geom_drugs,True,batch7,-6.073594093322754,0.3157713115215301,3.166792392730713,3.9983065128326416,1.6891021728515625,0.8520717024803162,1.0,0.8535974025726318,0.6470588445663452,0.0,2.1942386627197266,0.0,0.0378674790263175,4.853612422943115,0.0,0.1500319540500641,1.0,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.2429071515798568,-6.073594093322754
DUAQZQPORVSDBZ-UHFFFAOYSA-N,DUAQZQPORVSDBZ,Nc1nc(C23CC4CC(CC(C4)C2)C3)[nH]c(=O)n1,geom_drugs,True,batch7,-7.0762434005737305,0.3190485537052154,2.505030632019043,3.77441930770874,2.5219759941101074,0.8049605488777161,1.0,1.0,0.7222222089767456,1.0,1.88055419921875,0.0,0.0009240928920917,6.746104717254639,0.0,0.0428591407835483,0.2743979692459106,0.0,0.0,9.0,26.0,2.0,0.0,0.1643999963998794,0.1204012930393219,-7.0762434005737305
DUCKEMVBRGEQAK-UHFFFAOYSA-N,DUCKEMVBRGEQAK,Cc1ccc(C)c2nc(Cl)c(C3NC(=O)c4ccccc4N3)cc12,geom_drugs,True,batch7,-6.248815536499023,0.2523308098316192,3.444990396499634,2.7995123863220215,2.346527099609375,1.0475986003875732,1.0,0.9548940062522888,0.5833333134651184,0.0,2.1357905864715576,0.0,0.0,0.6202425956726074,0.934758961200714,0.0,1.0,1.0,0.8944514393806458,5.0,15.0,3.0,2.0,0.0,0.1993386149406433,-6.248815536499023
DUHWNWJTZXGGBY-UHFFFAOYSA-N,DUHWNWJTZXGGBY,CCCCC(=O)Nc1cc(Cl)ccc1C(=O)O,geom_drugs,True,batch7,-4.167792797088623,0.2698166072368622,4.374186038970947,3.453425645828247,1.983915328979492,0.8030107617378235,0.7991262078285217,0.6817218661308289,0.5882353186607361,1.0,1.952489733695984,0.0,0.0,5.128025054931641,0.5266277194023132,0.0,0.2553565800189972,0.0,0.0,3.0,11.0,2.0,3.0,0.0533333346247673,0.2256652414798736,-4.167792797088623
DUIITUKMHKGDFO-UHFFFAOYSA-N,DUIITUKMHKGDFO,CCN1CCN(c2nc(-c3ccccn3)nc3ccccc23)CC1,geom_drugs,True,batch7,-4.379829406738281,0.2826316356658935,4.707868576049805,4.517139434814453,0.8970627188682556,1.077906847000122,1.0,1.0,0.5,0.0,2.2949233055114746,0.0,0.0697377473115921,1.5937169790267944,0.4157046675682068,0.1329240649938583,1.0,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.1180515885353088,-4.379829406738281
DUPVGFMKXACAET-UHFFFAOYSA-N,DUPVGFMKXACAET,OC(CN1CCCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21,geom_drugs,True,batch7,-5.376714706420898,0.2634647786617279,4.0400614738464355,3.8384134769439697,0.8587507009506226,1.1907097101211548,1.0,1.0,0.4799999892711639,1.0,1.913864016532898,0.0,0.0519533343613147,2.4297306537628174,0.0,0.1205207258462905,0.5393408536911011,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.1299336105585098,-5.376714706420898
DUSHUSLJJMDGTE-UHFFFAOYSA-N,DUSHUSLJJMDGTE,CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,geom_drugs,True,batch7,-6.822951793670654,0.2500198781490326,3.018273115158081,2.371598482131958,2.009709119796753,1.2440143823623655,1.0,1.0,0.6153846383094788,0.0,2.217024803161621,0.0,0.0,3.9155113697052,0.2966929078102112,0.0,0.7471166253089905,0.0,0.0,12.0,32.0,2.0,1.0,0.0,0.1624940484762191,-6.822951793670654
DUYZDWUYRVALKD-UHFFFAOYSA-N,DUYZDWUYRVALKD,CCc1ccc(NC(=O)Nc2ccon2)cc1,geom_drugs,True,batch7,-5.898436546325684,0.3534509539604187,2.7583038806915283,3.734154462814331,2.65218448638916,0.7537204027175903,1.0,0.8973469734191895,0.6470588445663452,2.0,1.8937169313430784,0.0,0.0114510115236043,4.804239273071289,0.1835566163063049,0.0435809940099716,0.5907961130142212,0.0,0.0,4.0,18.0,2.0,1.0,0.0477333329617977,0.1524458527565002,-5.898436546325684
DVALEDAZULCZHM-DHZHZOJOSA-N,DVALEDAZULCZHM,O=C1N/C(=C/c2ccc(Br)s2)C(=O)N1c1ccccc1,geom_drugs,True,batch7,-6.3390889167785645,0.2959747910499573,2.1213841438293457,2.115999937057495,3.161693811416626,0.8808602094650269,1.0,0.8932783007621765,0.699999988079071,0.0,2.1618220806121826,0.0,0.0251603331416845,1.7189923524856567,0.5298966765403748,0.0435371473431587,0.7364805936813354,0.0,0.0,1.0,15.0,4.0,1.0,0.0,0.2183684408664703,-6.3390889167785645
DVEGOEBVVAIYHH-UHFFFAOYSA-N,DVEGOEBVVAIYHH,CNC(=O)C1CC(=O)N(CCc2ccc(C)cc2)C1,geom_drugs,True,batch7,-6.730567455291748,0.263257622718811,1.1252845525741575,1.0630617141723633,2.590534925460815,0.9111684560775756,1.0,1.0,0.8421052694320679,1.0,1.960490584373474,0.0,0.0,4.0014801025390625,0.7943294048309326,0.0,0.1068003997206687,0.0,0.0,12.0,27.0,2.0,2.0,0.0,0.1643923819065094,-6.730567455291748
DVHRTOBMYARQBH-UHFFFAOYSA-N,DVHRTOBMYARQBH,COc1cccc(C(=O)NN2c3ccccc3CCc3ccccc32)c1,geom_drugs,True,batch7,-5.309009075164795,0.2402940243482589,3.977437257766723,4.929421424865723,2.5877392292022705,1.14176344871521,1.0,0.8235852122306824,0.4230769276618957,1.0,1.9432412385940552,0.0,0.0,3.9686710834503174,0.283208429813385,0.0,0.62796950340271,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.1386008262634277,-5.309009075164795
DVQAGGSBKSJPCJ-UHFFFAOYSA-N,DVQAGGSBKSJPCJ,CCc1cc2c(=O)n(CCC(C)C)c(=S)[nH]c2s1,geom_drugs,True,batch7,-5.223846912384033,0.2598037719726562,4.035959243774414,3.801150560379028,0.8351240754127502,0.9081577062606812,0.9822487831115724,0.7457547783851624,0.6111111044883728,1.0,1.9137287139892576,0.0,0.0,4.881997585296631,0.3095449209213257,0.0,0.690054714679718,0.0,0.0,8.0,14.0,2.0,1.0,0.0,0.1212209314107894,-5.223846912384033
DWCJGYVSROLRDX-UHFFFAOYSA-N,DWCJGYVSROLRDX,Cc1ccc2c(c1)c1c(n2CC(O)CN2CCC(C)CC2)CCCC1,geom_drugs,True,batch7,-5.409884452819824,0.2609732747077942,3.660879850387573,4.640561103820801,2.2033324241638184,1.2414910793304443,1.0,1.0,0.5199999809265137,1.0,1.6969802379608154,0.0,0.0465597957372665,2.215177297592163,0.0,0.1186708360910415,1.0,0.0,0.0,9.0,26.0,3.0,2.0,0.0,0.1761073172092437,-5.409884452819824
DWFGGOFPIISJIT-UHFFFAOYSA-N,DWFGGOFPIISJIT,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccncc1,geom_drugs,True,batch7,-5.768629550933838,0.2160580605268478,3.972303867340088,4.289041519165039,1.53317391872406,1.073089599609375,0.8951099514961243,0.7461751699447632,0.4799999892711639,1.0,1.917466163635254,0.0,0.0019933066796511,0.6120949387550354,0.9903401136398317,0.0106345489621162,1.0,0.0,0.0,4.0,12.0,2.0,2.0,0.0,0.6830926537513733,-5.768629550933838
DWJDGOVIFATAQU-UHFFFAOYSA-N,DWJDGOVIFATAQU,CC12CN3CC(C)(CN(C1)C31C(=O)N(Cc3ccccc3)c3ccccc31)C2=O,geom_drugs,True,batch7,-4.444551944732666,0.2384191006422042,5.076982498168945,5.326432704925537,1.2120088338851929,1.2746953964233398,0.9888078570365906,0.8714034557342529,0.3793103396892547,1.0,2.022247552871704,0.0,0.0026868009008467,6.593703269958496,0.0630217120051384,0.0956603437662124,0.2177226245403289,0.0,0.0,2.0,17.0,2.0,1.0,0.0,0.1746340245008468,-4.444551944732666
DWTIAWLYAPSZOF-ZDUSSCGKSA-N,DWTIAWLYAPSZOF,CCC(CC)CN1C(Nc2ccccc2)=NC[C@@H]1C,geom_drugs,True,batch7,-4.241837978363037,0.2660329341888428,3.424579620361328,4.417232990264893,2.282285213470459,0.9739928245544434,1.0,0.8454599976539612,0.6315789222717285,0.0,2.278480052947998,0.0,0.0157710835337638,4.378030776977539,0.2100022584199905,0.0446236692368984,0.7368826866149902,0.0,0.0,5.0,16.0,3.0,0.0,0.0,0.1264499723911285,-4.241837978363037
DWTZCYQJCYKXHX-UHFFFAOYSA-N,DWTZCYQJCYKXHX,COc1cc(NC(=S)N2CCCC(C)C2)c(OC)cc1Cl,geom_drugs,True,batch7,-5.911413669586182,0.2423428148031234,3.445460081100464,3.761475086212158,1.5217326879501345,1.0473405122756958,1.0,0.9014156460762024,0.523809552192688,1.0,1.9244120121002195,0.0,0.0,3.1704280376434326,0.4970309436321258,0.0,1.0,0.0,0.0,11.0,20.0,2.0,3.0,0.0,0.2741109132766723,-5.911413669586182
DWUNLXVGULQRSB-AWKYBWMHSA-N,DWUNLXVGULQRSB,CC(O)[C@H]1CNCCN1CC1(c2ccccc2)CC1,geom_drugs,True,batch7,-5.86965799331665,0.2858345210552215,2.5814530849456787,1.9712214469909668,2.377835750579834,0.9571613073349,1.0,1.0,0.6315789222717285,1.0,1.9407758712768557,0.0,0.0757511183619499,3.5845839977264404,0.5332546234130859,0.0786045342683792,0.5469978451728821,0.0,0.0,9.0,24.0,1.0,3.0,0.0,0.1092694774270057,-5.86965799331665
DWYBPGYHKQFRFK-UHFFFAOYSA-N,DWYBPGYHKQFRFK,Cc1c(-c2ccc(Br)cc2)[n+](=O)c2c(n1[O-])CCCCC2,geom_drugs,True,batch7,-4.387881278991699,0.2417672127485275,4.238251209259033,3.3398361206054688,1.6673099994659424,0.989046573638916,0.914250373840332,0.7968460321426392,0.523809552192688,0.0,2.289216995239258,0.0,0.0139595651999115,6.400930881500244,0.5080810189247131,0.1808475703001022,0.2169505655765533,0.0,0.0,5.0,13.0,2.0,0.0,0.0,0.1611695438623428,-4.387881278991699
DXHJEQMKKBQGDG-UHFFFAOYSA-N,DXHJEQMKKBQGDG,CCc1cc2cc(C(=O)Nc3ccc(C)cc3)sc2s1,geom_drugs,True,batch7,-5.258001804351807,0.2662036120891571,1.2311726808547974,2.809785842895508,2.730421543121338,0.9362867474555968,1.0,0.9151530861854552,0.699999988079071,0.0,2.355631113052368,0.0,0.0,2.77644944190979,0.0,0.0,0.4231362640857696,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1865989118814468,-5.258001804351807
DXSLQNFMSYSAAD-UHFFFAOYSA-O,DXSLQNFMSYSAAD,CN=C([NH2+]C)SCc1nc2ccsc2c(=O)[nH]1,geom_drugs,True,batch7,-5.726708889007568,0.3804405331611633,1.067849040031433,1.5819227695465088,3.0157904624938965,0.7993118166923523,1.0,0.6938678622245789,0.8823529481887817,0.0,2.100494623184204,0.0,0.1060320809483528,3.4558513164520264,0.5537402629852295,0.1077815666794776,0.5044984221458435,0.0,0.0,5.0,12.0,5.0,1.0,0.2453333288431167,0.2712557315826416,-5.726708889007568
DXTKBFJYTILFLZ-UHFFFAOYSA-N,DXTKBFJYTILFLZ,CC12CCC(C(=O)Nc3cccc(Cl)c3)(C(Br)C1=O)C2(C)C,geom_drugs,True,batch7,-4.67918062210083,0.2142420709133148,4.47012186050415,4.796858787536621,1.5031925439834597,1.069591403007507,0.85101318359375,0.7076653242111206,0.4545454680919647,0.0,2.2815260887145996,0.0,0.0,4.376609802246094,0.3813882768154144,0.0,1.0,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.1663270890712738,-4.67918062210083
DXZUGEBKHROFSJ-UHFFFAOYSA-N,DXZUGEBKHROFSJ,O=C(c1ccc(Cl)cc1)C1CCCN(C2CCSCC2)C1,geom_drugs,True,batch7,-6.224450588226318,0.301561564207077,1.9864780902862549,3.1838576793670654,1.986569881439209,1.0574337244033811,1.0,1.0,0.7142857313156128,0.0,2.280195713043213,0.0,0.1103312447667121,3.366611957550049,0.639715313911438,0.1110995933413505,1.0,0.0,0.0,3.0,26.0,2.0,1.0,0.0,0.132191851735115,-6.224450588226318
DXZYHJARYCNAHJ-UHFFFAOYSA-N,DXZYHJARYCNAHJ,c1ccc2c(c1)COC(CNC1CCCCC1)OC2,geom_drugs,True,batch7,-5.998020648956299,0.2865011990070343,2.276947021484375,3.007291555404663,2.990030527114868,0.9289462566375732,1.0,1.0,0.6842105388641357,1.0,2.038496732711792,0.0,0.0632006973028183,4.67880916595459,0.3590660989284515,0.1091840043663978,1.0,0.0,0.0,7.0,21.0,3.0,3.0,0.0,0.1278650760650634,-5.998020648956299
DYFAVEUSJOCRDW-UHFFFAOYSA-N,DYFAVEUSJOCRDW,COC(=O)c1c(NC(=O)c2ccco2)sc(C)c1C,geom_drugs,True,batch7,-4.179887294769287,0.2613793313503265,3.778288602828979,4.563188076019287,1.7579280138015747,0.8479139804840088,0.8493278622627258,0.59416264295578,0.5789473652839661,1.0,1.9128869771957395,0.0,0.0178054831922054,5.184274196624756,0.333536297082901,0.0476480759680271,0.6669012904167175,0.0,0.0,2.0,10.0,4.0,2.0,0.1138666644692421,0.2544941008090973,-4.179887294769287
DYNXMDAIFXXRPE-UHFFFAOYSA-N,DYNXMDAIFXXRPE,N#Cc1ccccc1NC(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch7,-5.601564884185791,0.3279560208320617,0.4477417767047882,2.126769542694092,3.079995393753052,0.8286451697349548,1.0,1.0,0.9473684430122375,0.0,2.2065351009368896,0.0,0.0341515839099884,2.293391704559326,0.9569212794303894,0.0419422462582588,1.0,0.0,0.0,1.0,19.0,4.0,2.0,0.0820000022649765,0.1758137792348861,-5.601564884185791
DYNYOPQNLHUZKT-UHFFFAOYSA-N,DYNYOPQNLHUZKT,Cc1cccc(C2=NNC(=O)C(c3ccc(Cl)cc3)C2)c1,geom_drugs,True,batch7,-6.633245944976807,0.2531354427337646,2.3282384872436523,3.4296367168426514,2.541457176208496,0.950050175189972,1.0,1.0,0.6666666865348816,1.0,1.6672873497009275,0.0,0.0,3.829159736633301,0.0,0.0,0.1724325120449066,0.0,0.0,4.0,18.0,3.0,0.0,0.0,0.2447506934404373,-6.633245944976807
DYXFIQVHWHJTNQ-UHFFFAOYSA-N,DYXFIQVHWHJTNQ,CN(C)C1=NC(N(C)C)=NP(N(C)C)(N(C)C)=N1,geom_drugs,True,batch7,-3.7956953048706055,0.1895578056573867,4.76676082611084,4.98388147354126,1.2436487674713137,0.9426236748695374,0.6870816946029663,0.4766512811183929,0.3888888955116272,1.0,2.060609817504883,0.0,0.029024826362729,4.526154518127441,0.342514306306839,0.0450522601604461,0.659089207649231,0.0,0.0,1.0,11.0,3.0,0.0,0.0,0.173244446516037,-3.7956953048706055
DYXXOGCBRPLSFU-UHFFFAOYSA-N,DYXXOGCBRPLSFU,COC(=O)c1ccc(Sc2ccc(C)cc2)c(N)c1,geom_drugs,True,batch7,-5.782054424285889,0.271509975194931,3.622542381286621,4.888669967651367,2.1181273460388184,0.8884874582290649,1.0,0.94516521692276,0.5789473652839661,1.0,1.9302802085876465,0.0,0.0001001659329631,7.894104957580566,0.1638866364955902,0.049445703625679,0.1323605477809906,0.0,0.0,4.0,18.0,0.0,0.0,0.0,0.1861791759729385,-5.782054424285889
DZAYTJFRVLLLHV-UHFFFAOYSA-N,DZAYTJFRVLLLHV,O=C(Nc1ccc(F)cc1)c1sccc1SCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-5.267058849334717,0.2203827649354934,4.870315074920654,6.057580471038818,2.924246311187744,1.1540358066558838,0.8718238472938538,0.8718238472938538,0.4074074029922485,0.0,2.2288665771484375,0.0,0.0049082897603511,2.6529057025909424,0.0,0.010579315945506,0.7678509950637817,0.0,0.0,3.0,16.0,0.0,0.0,0.0,0.3790428638458252,-5.267058849334717
DZBZFDIURHPMCQ-UHFFFAOYSA-N,DZBZFDIURHPMCQ,O=S1(=O)C=C(SCCN2CCCCC2)c2ccccc21,geom_drugs,True,batch7,-6.628129959106445,0.2923797965049743,1.775575876235962,1.7857850790023804,3.2776050567626953,0.9733620285987854,1.0,1.0,0.699999988079071,0.0,2.271146297454834,0.0,0.074110560119152,4.829167366027832,0.6942832469940186,0.1438979804515838,0.5260359644889832,0.0,0.0,9.0,21.0,2.0,1.0,0.0,0.1587573885917663,-6.628129959106445
DZQRHJBYIOEZHV-UHFFFAOYSA-N,DZQRHJBYIOEZHV,CCC1CN(C(=O)NCc2ccc(F)cc2)c2cc(Cl)ccc2O1,geom_drugs,True,batch7,-5.419987201690674,0.2678049206733703,2.8244223594665527,3.586752414703369,1.8135437965393064,1.079082489013672,1.0,1.0,0.625,0.0,2.255763530731201,0.0,0.0368580259382724,3.788534879684448,0.3000468611717224,0.0401919521391391,0.5791110992431641,0.0,0.0,3.0,21.0,3.0,0.0,0.0,0.14129538834095,-5.419987201690674
FAFJPFHCWCJPLQ-UHFFFAOYSA-N,FAFJPFHCWCJPLQ,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cc2c(cc1Br)OCO2,geom_drugs,True,batch7,-5.664871692657471,0.241143599152565,3.9425103664398193,5.06239128112793,2.1046316623687744,1.082064509391785,1.0,1.0,0.5833333134651184,1.0,1.866647720336914,0.0,0.0,9.445591926574709,0.0,0.0,0.462018609046936,0.0,0.0,6.0,23.0,2.0,1.0,0.0308666657656431,0.3098561763763428,-5.664871692657471
FAHGUATXASIQOI-UHFFFAOYSA-N,FAHGUATXASIQOI,O=C(NCc1cccs1)c1csc2c1CCCCC2,geom_drugs,True,batch7,-5.658379554748535,0.2694729268550873,2.875511646270752,3.4843785762786865,1.5827488899230957,0.9237563014030457,1.0,0.9192217588424684,0.6842105388641357,0.0,2.1823549270629883,0.0,0.0,3.768734216690063,0.2509808838367462,0.0,0.4103361070156097,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.1440824121236801,-5.658379554748535
FAODIJVFNDXZLK-UHFFFAOYSA-N,FAODIJVFNDXZLK,O=C(CSc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,-5.041594505310059,0.2565338313579559,0.757092297077179,2.401165008544922,2.7846767902374268,1.021849513053894,1.0,1.0,0.6521739363670349,0.0,2.376511573791504,0.0,0.0060012489557266,4.691786766052246,0.5198183059692383,0.0104680145159363,0.2878644168376922,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1494457870721817,-5.041594505310059
FAOKJMLDKCGWOD-UHFFFAOYSA-N,FAOKJMLDKCGWOD,COc1ccccc1N1CCN(C2CCC(C)CC2)CC1,geom_drugs,True,batch7,-6.600013732910156,0.2968058586120605,1.330931305885315,1.6028883457183838,3.265915870666504,1.062222242355347,1.0,1.0,0.761904776096344,0.0,2.245311737060547,0.0,0.10015919059515,2.176292657852173,0.8602572679519653,0.13015878200531,0.5542884469032288,1.0,0.9314706325531006,12.0,29.0,3.0,3.0,0.0,0.1293602436780929,-6.600013732910156
FBKQWHLKZKWODU-UHFFFAOYSA-N,FBKQWHLKZKWODU,Cc1ccccc1C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,geom_drugs,True,batch7,-4.773030757904053,0.1880622655153274,5.372350215911865,5.9857988357543945,1.2954256534576416,1.1995985507965088,0.8319777846336365,0.7445386648178101,0.3571428656578064,2.0,2.0329902172088623,0.0,0.0,8.0973539352417,0.0,0.0,0.4142091870307922,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.1421794593334198,-4.773030757904053
FBLDLKCGBIMYJK-UHFFFAOYSA-N,FBLDLKCGBIMYJK,Cc1ccc(S(=O)(=O)NC2CCCc3ccccc32)cc1C,geom_drugs,True,batch7,-4.640926837921143,0.2425624579191208,3.88161826133728,3.88845157623291,1.1072098016738892,1.042810082435608,1.0,1.0,0.5,1.0,1.744104266166687,0.0,0.0,4.935086250305176,0.4981920421123504,0.0,0.5047910809516907,0.0,0.0,8.0,21.0,1.0,0.0,0.0,0.4238504767417907,-4.640926837921143
FBXPJUUKCUEZSN-UHFFFAOYSA-N,FBXPJUUKCUEZSN,Cn1ncc(Br)c1NC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.158148765563965,0.2753270268440246,4.37790060043335,4.9815521240234375,2.0395917892456055,0.8284730911254883,0.8678433895111084,0.5755608081817627,0.5555555820465088,1.0,1.8361717462539673,0.0,0.012597544118762,4.673580169677734,0.2554585933685303,0.0433587580919265,0.2030420750379562,0.0,0.0,3.0,10.0,4.0,1.0,0.0,0.2273842841386795,-5.158148765563965
FCDXYGHRQACESV-UHFFFAOYSA-O,FCDXYGHRQACESV,O=C(Cc1ccc(Cl)cc1)NCC[NH+]1CCCC1,geom_drugs,True,batch7,-5.566370487213135,0.3386175632476806,1.2292068004608154,2.787104845046997,2.7683465480804443,0.8989821076393127,1.0,1.0,0.7777777910232544,0.0,2.1486077308654785,0.0,0.1359583735466003,3.9486546516418457,0.5190541744232178,0.1564082652330398,1.0,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1417358815670013,-5.566370487213135
FCQJUJSSRZVMKW-UHFFFAOYSA-N,FCQJUJSSRZVMKW,O=C(N(c1ccccn1)c1ccccn1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-2.0882978439331055,0.2506538927555084,3.221696376800537,3.794788360595703,1.6836014986038208,1.1196272373199463,1.0,1.0,0.6000000238418579,1.0,1.9356791973114016,0.0,0.0225739628076553,4.7927565574646,0.2459582984447479,0.0851285606622695,0.7078211307525635,0.0,0.0,9.0,28.0,2.0,0.0,0.0,0.1983738839626312,-2.0882978439331055
FCVJHTDBKGWGBI-UHFFFAOYSA-N,FCVJHTDBKGWGBI,O=C(NC1CCCCC1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch7,-5.889107704162598,0.2759597599506378,3.4538702964782715,4.295003890991211,2.9422945976257324,0.8778781294822693,1.0,0.8454599976539612,0.6315789222717285,1.0,1.9113296270370483,0.0,0.0,5.005507469177246,0.2342467755079269,0.0,0.7512412667274475,0.0,0.0,3.0,16.0,3.0,2.0,0.0,0.1624578535556793,-5.889107704162598
FCWMWSGRELKPLH-UHFFFAOYSA-N,FCWMWSGRELKPLH,CC(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch7,-7.5350022315979,0.2919265925884247,0.6507118344306946,2.1695926189422607,3.0930328369140625,0.8463369011878967,1.0,1.0,0.8500000238418579,1.0,1.997464895248413,0.0,0.0,3.227970600128174,0.4757121205329895,0.0,1.0,0.0,0.0,2.0,18.0,4.0,1.0,0.0,0.1608289033174514,-7.5350022315979
FCXIZEWJCLHSPV-UHFFFAOYSA-N,FCXIZEWJCLHSPV,O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCC2)O1,geom_drugs,True,batch7,-5.49269962310791,0.2544750273227691,4.848214626312256,4.639788627624512,0.1514015942811966,1.013706088066101,1.0,0.9192217588424684,0.47826087474823,0.0,2.103055953979492,0.0,3.562269557733089e-05,8.534062385559082,0.3424176573753357,0.0437409169971942,0.6248263120651245,0.0,0.0,8.0,17.0,1.0,1.0,0.0,0.4267264902591705,-5.49269962310791
FDEWNHZLVHMLEY-UHFFFAOYSA-N,FDEWNHZLVHMLEY,O=C1NC(=O)C(=Cc2ccc3ccccc3c2)C(=O)N1,geom_drugs,True,batch7,-7.118654727935791,0.3243142366409302,1.2612508535385132,1.284686803817749,2.900644302368164,0.8111827969551086,1.0,1.0,0.800000011920929,1.0,1.7945196628570557,0.0,0.0223964601755142,4.7992753982543945,0.589547872543335,0.0424498543143272,0.5829130411148071,0.0,0.0,3.0,22.0,2.0,0.0,0.1018000021576881,0.1460358500480651,-7.118654727935791
FDEXZUQUIVMUEQ-UHFFFAOYSA-N,FDEXZUQUIVMUEQ,Clc1cccc(OCCCCN2CCCCC2)c1,geom_drugs,True,batch7,-5.360226631164551,0.2725943624973297,1.2429590225219729,2.8730196952819824,2.59953236579895,0.9308960437774658,1.0,1.0,0.8333333134651184,0.0,2.329777956008911,0.0,0.0112056629732251,5.823178768157959,0.2435820996761322,0.1251900494098663,0.3639810979366302,0.0,0.0,6.0,29.0,2.0,1.0,0.0,0.2015199661254882,-5.360226631164551
FDFBXCXQVDAQQD-UHFFFAOYSA-N,FDFBXCXQVDAQQD,CC1CCCCN1C(=S)Nc1ccc(OC(F)F)cc1,geom_drugs,True,batch7,-4.793551921844482,0.267893373966217,2.327608823776245,3.1430957317352295,1.6905823945999146,0.9404157996177672,1.0,0.8211530447006226,0.699999988079071,0.0,2.311626672744751,0.0,0.0059228632599115,2.9618279933929443,0.512749433517456,0.0060074566863477,0.4770360589027405,0.0,0.0,4.0,15.0,3.0,3.0,0.0,0.3051180243492126,-4.793551921844482
FDGBKQZAMYTEPR-UHFFFAOYSA-N,FDGBKQZAMYTEPR,Cc1cccc2cc(CNCC3CCCO3)c(Cl)nc12,geom_drugs,True,batch7,-5.648065090179443,0.2796806395053863,3.5356969833374023,3.104867458343506,0.8940331935882568,0.9537204504013062,1.0,1.0,0.6000000238418579,0.0,2.221125364303589,0.0,0.0383954159915447,5.492922782897949,0.4762705862522125,0.1429238021373748,0.9930405616760254,0.0,0.0,11.0,18.0,1.0,2.0,0.0,0.1146861761808395,-5.648065090179443
FDPLJSZYGQPCAR-UHFFFAOYSA-N,FDPLJSZYGQPCAR,CCOC(=O)C1CCCN(Cc2c(Cl)cccc2Cl)C1,geom_drugs,True,batch7,-5.903637886047363,0.263797402381897,2.554490327835083,3.581327438354492,1.863073706626892,0.9962723851203918,1.0,1.0,0.75,0.0,2.3918039798736572,0.0,0.0170994941145181,5.093825340270996,0.1778550595045089,0.0838340744376182,0.4072045683860779,0.0,0.0,8.0,27.0,1.0,2.0,0.0,0.3558566272258758,-5.903637886047363
FDRWJJADLYTHDW-UHFFFAOYSA-N,FDRWJJADLYTHDW,O=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch7,-6.0907135009765625,0.2375312447547912,4.399228096008301,5.272848129272461,3.185003757476806,0.9555842280387878,0.8977673649787903,0.8977673649787903,0.5,0.0,2.1087565422058105,0.0,0.0023239345755428,0.7670276165008545,0.9427344799041748,0.0102072712033987,1.0,0.0,0.0,3.0,16.0,0.0,0.0,0.0,0.2493435740470886,-6.0907135009765625
FEGKNQQSTLDZBN-UHFFFAOYSA-N,FEGKNQQSTLDZBN,CC1=[N+]([O-])C(N2CCOCC2)C(O)(c2ccccc2)C1,geom_drugs,True,batch7,-4.904061317443848,0.1942136734724044,4.699293613433838,5.236031532287598,1.4583804607391355,0.9300358295440674,0.7457547783851624,0.7457547783851624,0.4000000059604645,1.0,1.9024587869644165,0.0,0.0,8.198458671569824,0.0900578275322914,0.0,0.2452911287546157,0.0,0.0,2.0,13.0,0.0,1.0,0.0,0.1915576308965683,-4.904061317443848
FELGMEQIXOGIFQ-CYBMUJFWSA-N,FELGMEQIXOGIFQ,Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O,geom_drugs,True,batch7,-5.614979267120361,0.3345888555049896,1.6765989065170288,3.1288228034973145,2.526136875152588,0.985175609588623,1.0,1.0,0.8181818127632141,0.0,2.1419172286987305,0.0,0.1715317517518997,3.659212827682495,0.7894150018692017,0.1808173656463623,0.3559327125549316,1.0,0.7666440010070801,11.0,25.0,4.0,1.0,0.0,0.4599247574806213,-5.614979267120361
FEOUTXCSJHUHLP-UHFFFAOYSA-N,FEOUTXCSJHUHLP,O=C(CCc1ccccc1)NCc1ccccc1,geom_drugs,True,batch7,-5.229738712310791,0.2992020547389984,2.0588345527648926,3.2494494915008545,3.022395372390747,0.8512114882469177,1.0,1.0,0.6666666865348816,0.0,2.3223187923431396,0.0,0.0,3.601149082183838,0.3133143782615661,0.0,0.9573097825050354,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.1397204548120498,-5.229738712310791
FEOXLCSUKXTKKP-UHFFFAOYSA-N,FEOXLCSUKXTKKP,O=C(C1CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch7,-5.43444299697876,0.2859886884689331,4.139865875244141,5.199678897857666,2.320908308029175,1.131469488143921,1.0,0.953302562236786,0.4583333432674408,0.0,2.4108760356903076,0.0,0.079139657318592,3.971502780914306,0.529720664024353,0.0918372720479965,1.0,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.2901287078857422,-5.43444299697876
FFEJMKMYJLKOID-UHFFFAOYSA-N,FFEJMKMYJLKOID,CCOC(=O)c1ccc(NC(=O)C2CC2)cc1,geom_drugs,True,batch7,-4.580655574798584,0.3516985476016998,0.7026187777519226,1.3077449798583984,2.9991390705108643,0.7858351469039917,1.0,0.86733478307724,0.8235294222831726,1.0,2.089962959289551,0.0,0.0419074445962905,2.516367673873902,0.6518492102622986,0.0471013560891151,0.3667248785495758,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.1304482519626617,-4.580655574798584
FFJPRFLOIDXYDL-UHFFFAOYSA-N,FFJPRFLOIDXYDL,Cc1ccc(O)c(NC(=O)CSc2ccc(Cl)cc2)c1,geom_drugs,True,batch7,-5.711883068084717,0.2471049278974533,3.154646873474121,3.432068109512329,1.2784308195114136,0.9326451420783995,1.0,0.8454599976539612,0.6000000238418579,2.0,1.9135698080062864,0.0,0.0,2.0049960613250732,0.8369348049163818,0.0,1.0,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1597225964069366,-5.711883068084717
FFLAXZVQLXTNCW-UHFFFAOYSA-N,FFLAXZVQLXTNCW,C=CCNC(=O)c1c(Br)cnn1-c1ccc(C)cc1,geom_drugs,True,batch7,-4.337101459503174,0.2618772685527801,3.9307122230529785,3.978225946426392,0.9464296102523804,0.8927885293960571,0.9684513211250304,0.8454599976539612,0.5789473652839661,1.0,2.082226276397705,0.0,0.0,5.342003345489502,0.3647891581058502,0.0,0.6458802223205566,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1923618018627166,-4.337101459503174
FFNSTTWKONVLRN-UHFFFAOYSA-O,FFNSTTWKONVLRN,Cc1ccc(C(O)CN2C3=NCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch7,-6.955847263336182,0.2371685653924942,3.744626998901367,4.612932205200195,1.96504807472229,0.9960716962814332,1.0,0.9232904314994812,0.5,2.0,1.839695930480957,0.0,0.0023207040503621,6.300528526306152,0.1718338727951049,0.0513331554830074,0.710745096206665,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1298788338899612,-6.955847263336182
FFVGCUVFUWKYAQ-UHFFFAOYSA-N,FFVGCUVFUWKYAQ,COc1ccc(CNC(=O)c2ccc(Br)o2)cc1,geom_drugs,True,batch7,-5.1575212478637695,0.3121328353881836,0.7575438022613525,2.0548884868621826,3.314573287963867,0.8293620347976685,1.0,0.9192217588424684,0.7777777910232544,0.0,2.1909005641937256,0.0,0.0,3.627061128616333,0.3002200424671173,0.0,0.297878235578537,0.0,0.0,9.0,17.0,4.0,3.0,0.0,0.1346612125635147,-5.1575212478637695
FFXVNEGIEKMEFL-UHFFFAOYSA-N,FFXVNEGIEKMEFL,COc1ccc(C(=O)NC(=S)N2CCCCC2)cc1,geom_drugs,True,batch7,-5.05795431137085,0.2553124725818634,3.6351394653320312,3.5405755043029785,2.9121227264404297,0.9133189916610718,0.9709548354148864,0.7716982960700989,0.5789473652839661,1.0,2.012925148010254,0.0,0.0,2.927241563796997,0.5554724931716919,0.0,0.6785476803779602,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.1853969246149063,-5.05795431137085
FGBXTBGXTNACMU-ACCUITESSA-N,FGBXTBGXTNACMU,C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccccc1,geom_drugs,True,batch7,-5.057159900665283,0.2610123455524444,0.7576446533203125,2.248072862625122,2.9942681789398193,0.9612042903900146,1.0,1.0,0.75,0.0,2.2991175651550293,0.0,0.0,2.1141393184661865,0.1235971823334693,0.0,0.883173942565918,0.0,0.0,3.0,22.0,2.0,1.0,0.0,0.1609810888767242,-5.057159900665283
FGISYMLWVCSGRW-WUXMJOGZSA-N,FGISYMLWVCSGRW,Cc1nc(C)c(C(=O)N/N=C/c2ccco2)s1,geom_drugs,True,batch7,-4.7159647941589355,0.361339658498764,2.8471591472625732,3.560230493545532,2.02237606048584,0.7623512744903564,1.0,0.6979365348815918,0.7058823704719543,0.0,2.3427844047546387,0.0,0.0,2.9910824298858643,0.0,0.0,0.6037716865539551,0.0,0.0,1.0,14.0,4.0,0.0,0.0998666658997535,0.1368540972471237,-4.7159647941589355
FGNAPWDGOUVUBN-UHFFFAOYSA-O,FGNAPWDGOUVUBN,CN(C)CC[NH+](C)Cc1ccccc1Sc1cccc2ccccc12,geom_drugs,True,batch7,-3.482749938964844,0.2325222790241241,3.996327161788941,4.788562774658203,2.8916172981262207,1.240573525428772,1.0,1.0,0.5199999809265137,2.0,1.9956635236740112,0.0,0.0055563473142683,6.316202163696289,0.0,0.1259351372718811,0.1592466086149215,0.0,0.0,7.0,20.0,0.0,0.0,0.0,0.0807650834321975,-3.482749938964844
FGNYPSLGEUCLPH-UHFFFAOYSA-N,FGNYPSLGEUCLPH,CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1,geom_drugs,True,batch7,-3.952478408813477,0.3360109627246856,0.8865591287612915,1.358378529548645,3.2048821449279785,0.800573468208313,1.0,0.8413913249969482,0.7777777910232544,1.0,1.9829188585281372,0.0,0.0315715111792087,1.9103432893753052,0.7971222400665283,0.0478494092822074,0.7714549899101257,0.0,0.0,5.0,14.0,4.0,2.0,0.0,0.1204294636845588,-3.952478408813477
FGOHEVRTHQIYGO-VOTSOKGWSA-N,FGOHEVRTHQIYGO,O=C(N/C=C/c1ccco1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,-4.3808794021606445,0.340356171131134,1.8036682605743408,3.375802993774414,2.2715327739715576,0.8020645380020142,1.0,0.7676295638084412,0.7222222089767456,1.0,1.9319883584976196,0.0,0.0436366274952888,3.153385639190674,0.502036452293396,0.0436603389680385,0.4578990638256073,0.0,0.0,6.0,13.0,4.0,3.0,0.0,0.2149184048175811,-4.3808794021606445
FGSFYFLCAWPLAX-UHFFFAOYSA-N,FGSFYFLCAWPLAX,COc1cc2c(cc1OC)C(c1ccccc1C)CC(=O)N2,geom_drugs,True,batch7,-5.910494804382324,0.246557205915451,3.2345826625823975,2.3619272708892822,1.4611477851867676,0.9921720623970032,1.0,0.9970521926879884,0.5909090638160706,1.0,1.793298840522766,0.0,0.0,4.580417633056641,0.5472332239151001,0.0,0.3635713756084442,0.0,0.0,7.0,20.0,3.0,3.0,0.0,0.156818151473999,-5.910494804382324
FGYFDVYWLZQBIL-UHFFFAOYSA-N,FGYFDVYWLZQBIL,CC(Cl)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1,geom_drugs,True,batch7,-5.048064708709717,0.2149298787117004,4.468109130859375,5.106202125549316,1.7216242551803589,1.016573429107666,0.8428025841712952,0.7198113203048706,0.4761904776096344,0.0,2.1451375484466553,0.0,0.0,7.288698673248291,0.0,0.0,0.1205381378531456,0.0,0.0,5.0,13.0,2.0,0.0,0.0,0.1420234143733978,-5.048064708709717
FGYJPPKMEBKHCL-UHFFFAOYSA-N,FGYJPPKMEBKHCL,CC1(C)CC(=O)C=C(NCc2ccc(Cl)c(Cl)c2)C1,geom_drugs,True,batch7,-5.74573278427124,0.2544644773006439,3.226616859436035,2.3291971683502197,1.4083319902420044,0.9437992572784424,1.0,1.0,0.7368420958518982,1.0,1.9073219299316408,0.0,0.0,5.567994594573975,0.2716603875160217,0.0,0.3314591944217682,1.0,0.3222201764583587,8.0,19.0,1.0,2.0,0.0,0.1255785077810287,-5.74573278427124
FHUBMNIOCZIWMP-UHFFFAOYSA-N,FHUBMNIOCZIWMP,CCCn1nnnc1NCc1ccccc1C,geom_drugs,True,batch7,-5.566196918487549,0.3267740905284881,0.951191544532776,2.5605309009552,2.939568281173706,0.8075699210166931,1.0,1.0,0.9411764740943908,0.0,2.2658324241638184,0.0,0.0,3.4552154541015625,0.0,0.0,0.5386390686035156,0.0,0.0,12.0,23.0,5.0,1.0,0.0,0.2368057519197464,-5.566196918487549
FIBODPWDQHJZDK-UHFFFAOYSA-N,FIBODPWDQHJZDK,COc1cc2c(cc1OC)CN(Cc1ccc(C)cc1)CC2,geom_drugs,True,batch7,-5.670790195465088,0.2787139415740967,3.8995072841644287,5.095056056976318,2.130420684814453,1.0458494424819946,1.0,1.0,0.5454545617103577,0.0,2.40242075920105,0.0,0.0584461353719234,4.246428966522217,0.0,0.1537005454301834,0.3828797042369842,0.0,0.0,5.0,23.0,1.0,0.0,0.0,0.1325306296348571,-5.670790195465088
FIBWPSKPUDECSN-UHFFFAOYSA-O,FIBWPSKPUDECSN,Cc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc4ccccc4c3)nc12,geom_drugs,True,batch7,-5.512874126434326,0.2967334389686584,3.4976296424865723,4.694740295410156,2.2535130977630615,1.2916702032089231,1.0,1.0,0.5,0.0,2.2686102390289307,0.0,0.1038413718342781,3.2078702449798584,0.7542738318443298,0.103842981159687,1.0,1.0,0.5326880216598511,8.0,20.0,2.0,1.0,0.0,0.3535844683647156,-5.512874126434326
FIMBACCQNCEWEO-UHFFFAOYSA-N,FIMBACCQNCEWEO,O=S(=O)(NCc1ccccn1)c1ccccn1,geom_drugs,True,batch7,-5.286254405975342,0.3672785460948944,0.9168078303337096,2.5745770931243896,2.9533255100250244,0.754982054233551,1.0,0.8454599976539612,0.8823529481887817,0.0,2.3377785682678223,0.0,0.0,2.827218532562256,0.0,0.0,0.6988546848297119,0.0,0.0,6.0,16.0,5.0,0.0,0.1991666704416275,0.1688686609268188,-5.286254405975342
FIPQJCVHCSLGMW-UHFFFAOYSA-N,FIPQJCVHCSLGMW,CCc1ccc(C(=O)NNc2ccccc2F)cc1,geom_drugs,True,batch7,-6.073320388793945,0.2894544899463653,0.2426336258649826,1.906757116317749,3.2046127319335938,0.8507527112960815,1.0,1.0,0.8947368264198303,1.0,2.089095115661621,0.0,0.0,2.74045467376709,0.0,0.0,0.6407999992370605,0.0,0.0,9.0,20.0,3.0,0.0,0.0,0.1637802869081497,-6.073320388793945
FISOCDHYKKYHJH-UHFFFAOYSA-O,FISOCDHYKKYHJH,CCCOc1ccc(C(C)=O)cc1C[NH+]1CCOCC1,geom_drugs,True,batch7,-4.599855899810791,0.2523509562015533,4.0733184814453125,4.688934326171875,1.407140016555786,0.9881290197372437,1.0,0.8195165395736694,0.6000000238418579,1.0,2.091383457183838,0.0,0.0118168024346232,5.775268077850342,0.2209485620260238,0.1240482777357101,0.9673667550086976,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.275723248720169,-4.599855899810791
FIYHJTIJZUQAJY-KPKJPENVSA-N,FIYHJTIJZUQAJY,CC(C)n1cc(/C=C2/NC(=O)NC2=O)c2ccccc21,geom_drugs,True,batch7,-4.391177177429199,0.299462229013443,3.0103213787078857,3.64593505859375,1.6081169843673706,0.8723727464675903,1.0,0.7416861057281494,0.699999988079071,0.0,2.2681374549865723,0.0,0.0244408082216978,1.6867527961730957,0.5949512124061584,0.0433251596987247,0.7921506762504578,0.0,0.0,1.0,11.0,5.0,2.0,0.0521666668355464,0.1035037115216255,-4.391177177429199
FJCSASYXAUMHJA-UHFFFAOYSA-N,FJCSASYXAUMHJA,O=C1c2ccccc2C(=O)N1CCCn1ccnc1,geom_drugs,True,batch7,-7.678463935852051,0.3454705774784088,0.5469781756401062,1.416192889213562,3.0722994804382324,0.8155698776245117,1.0,1.0,0.8947368264198303,0.0,2.2019050121307373,0.0,0.0539109520614147,5.4562859535217285,0.5243598818778992,0.1924892216920852,0.4197340011596679,0.0,0.0,6.0,21.0,4.0,0.0,0.0,0.1157336980104446,-7.678463935852051
FJDDSMSDZHURBJ-UHFFFAOYSA-N,FJDDSMSDZHURBJ,COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1,geom_drugs,True,batch7,-6.185975551605225,0.2429209053516388,3.3458540439605713,2.831200122833252,2.178086280822754,0.8955985903739929,0.9369208812713624,0.8195165395736694,0.6111111044883728,2.0,1.7990195751190186,0.0,0.0,6.694644451141357,0.3363793194293976,0.0,0.1455045640468597,0.0,0.0,2.0,14.0,2.0,3.0,0.0,0.2293337881565094,-6.185975551605225
FJDNIGBGUJFUDB-UHFFFAOYSA-N,FJDNIGBGUJFUDB,S=C(NCCc1ccccc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch7,-6.3568925857543945,0.3020525574684143,4.09072208404541,5.050787448883057,3.061147928237915,1.3399856090545654,1.0,1.0,0.5185185074806213,0.0,2.217454195022583,0.0,0.1156700104475021,2.91072678565979,0.6596969962120056,0.1181152909994125,1.0,0.0,0.0,11.0,33.0,1.0,1.0,0.0,0.1395926177501678,-6.3568925857543945
FJGNHALODPZTPM-UHFFFAOYSA-N,FJGNHALODPZTPM,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1,geom_drugs,True,batch7,-5.704038619995117,0.2805721759796142,3.260272264480591,3.2197132110595703,0.9675624370574952,0.8679283261299133,1.0,0.8454599976539612,0.6499999761581421,1.0,1.835233211517334,0.0,0.0,4.619126319885254,0.4090626239776611,0.0,0.2227312475442886,0.0,0.0,7.0,15.0,4.0,3.0,0.0,0.1547730863094329,-5.704038619995117
FJHYVBYMGHMBRJ-UHFFFAOYSA-O,FJHYVBYMGHMBRJ,C=C(C)CC([NH2+]CCc1ccccc1)c1ccco1,geom_drugs,True,batch7,-5.620083808898926,0.2677002549171448,2.93253755569458,3.881964921951294,1.8698387145996096,0.9485878348350524,1.0,0.9711086750030518,0.6315789222717285,1.0,1.7799240350723269,0.0,0.0316959097981452,4.744081974029541,0.2999175190925598,0.1150517463684082,1.0,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1429683417081833,-5.620083808898926
FJSJJGLCFFAROA-QOCHGBHMSA-N,FJSJJGLCFFAROA,Cc1cc(N/N=C2/CCCc3ccccc32)nc2ccccc12,geom_drugs,True,batch7,-4.605705738067627,0.2323019206523895,5.380009651184082,5.995865821838379,2.3614797592163086,1.0250608921051023,0.9547739028930664,0.8932783007621765,0.47826087474823,1.0,2.005467414855957,0.0,0.0,6.179023742675781,0.0,0.0,0.5161728858947754,0.0,0.0,3.0,15.0,1.0,0.0,0.0,0.1667943447828292,-4.605705738067627
FJUVTXZHVIHSFA-UHFFFAOYSA-N,FJUVTXZHVIHSFA,CCN1CCN(C(=O)c2cc3c(s2)-c2c(C)cccc2OC3)CC1,geom_drugs,True,batch7,-5.427628040313721,0.2986305356025696,2.0576913356781006,2.020113229751587,2.949425220489502,1.1176201105117798,1.0,1.0,0.625,0.0,2.2658653259277344,0.0,0.1069143712520599,2.860438585281372,0.6943117380142212,0.1100410744547844,1.0,0.0,0.0,5.0,23.0,3.0,3.0,0.0,0.185992807149887,-5.427628040313721
FJXIFRYGOHHBGT-UHFFFAOYSA-N,FJXIFRYGOHHBGT,CC(=O)N/C(N)=N/c1nc2cc(C)ccc2o1,geom_drugs,True,batch7,-5.422975063323975,0.4061753749847412,2.3211793899536133,2.1949005126953125,3.3294146060943604,0.731297492980957,1.0,0.8195165395736694,0.7647058963775635,0.0,2.1743977069854736,0.0,0.0440555810928344,3.0176258087158203,0.5715146064758301,0.044423434883356,0.4748735427856445,1.0,0.9366544485092164,5.0,15.0,4.0,1.0,0.3723333477973938,0.1574432104825973,-5.422975063323975
FJZDNPYEPPHCKQ-VMPITWQZSA-N,FJZDNPYEPPHCKQ,Cc1c(/C=C/C(=O)c2ccc(O)cc2)cnn1C,geom_drugs,True,batch7,-6.013352870941162,0.3154191970825195,1.4548401832580566,1.3049383163452148,2.9934003353118896,0.8094910383224487,1.0,1.0,0.7777777910232544,1.0,1.919912576675415,0.0,0.0,5.568134784698486,0.0,0.0,0.4576383829116821,0.0,0.0,3.0,20.0,2.0,0.0,0.0,0.1879030466079712,-6.013352870941162
FKQZCORYQDAYHQ-UHFFFAOYSA-N,FKQZCORYQDAYHQ,O=C(NC(=S)Nc1ncc(Br)cc1Br)c1ccccc1,geom_drugs,True,batch7,-4.527231216430664,0.2660307288169861,2.205031156539917,3.529958963394165,2.1056532859802246,0.9370036125183104,1.0,0.7935730814933777,0.699999988079071,0.0,2.1142702102661133,0.0,0.0,2.4577300548553467,0.0,0.0,0.7407463192939758,0.0,0.0,5.0,14.0,4.0,2.0,0.0,0.0983973145484924,-4.527231216430664
FKRCJRUBEOOKLO-UHFFFAOYSA-N,FKRCJRUBEOOKLO,Cc1ccc(C)c(CN2C(=O)NC3(CCCCCC3)C2=O)c1,geom_drugs,True,batch7,-6.99603796005249,0.2506932318210602,1.5266746282577517,1.5099339485168457,2.597993850708008,1.0491182804107666,1.0,1.0,0.8181818127632141,1.0,1.8343684673309328,0.0,0.0187376476824283,2.3390469551086426,0.2993835806846618,0.0451049469411373,0.8324441313743591,0.0,0.0,11.0,28.0,4.0,1.0,0.0,0.318741112947464,-6.99603796005249
FLKSSJHSTLQJMJ-UHFFFAOYSA-N,FLKSSJHSTLQJMJ,CC1CCN(C2CCN(C(=O)c3ccccc3F)CC2)CC1,geom_drugs,True,batch7,-7.564924240112305,0.2905724048614502,2.1740288734436035,1.0772688388824463,2.257251501083374,1.0580644607543943,1.0,1.0,0.7727272510528564,0.0,2.2660422325134277,0.0,0.0859650820493698,2.9585225582122803,0.884087085723877,0.0872274488210678,0.7593348622322083,1.0,0.5979769229888916,12.0,26.0,3.0,2.0,0.0,0.2712080180644989,-7.564924240112305
FLNFCTXNCXCDID-UHFFFAOYSA-N,FLNFCTXNCXCDID,Cc1cccc(C)c1NC1=C(Cl)C(=O)OC1OC(C)C,geom_drugs,True,batch7,-5.242595195770264,0.2836430668830871,1.9363776445388792,1.5510470867156982,2.7401437759399414,0.953806459903717,1.0,1.0,0.800000011920929,0.0,2.2375659942626953,0.0,0.0472380742430686,3.2582571506500244,0.7106958627700806,0.0472781732678413,0.3562532961368561,0.0,0.0,9.0,23.0,3.0,3.0,0.0,0.2009011805057525,-5.242595195770264
FLSAYDXYMINGNG-UHFFFAOYSA-N,FLSAYDXYMINGNG,O=C(CF)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl,geom_drugs,True,batch7,-3.446824550628662,0.1557121276855468,4.887855529785156,5.689311504364014,1.9736061096191408,0.963756263256073,0.5805734395980835,0.3757299780845642,0.3333333432674408,0.0,2.3469607830047607,0.0,0.0,3.6461005210876465,0.3025988936424255,0.0,0.3708512783050537,0.0,0.0,1.0,8.0,3.0,1.0,0.0,0.4067173600196838,-3.446824550628662
FLSDNCCZQMDZDB-UHFFFAOYSA-N,FLSDNCCZQMDZDB,N#Cc1cnc(NCc2ccc(Cl)cc2Cl)nc1,geom_drugs,True,batch7,-5.552893161773682,0.3289616405963897,0.8199964165687561,2.3567748069763184,2.972527265548706,0.8045017719268799,1.0,1.0,0.8888888955116272,0.0,2.4060003757476807,0.0,0.0,0.8737809658050537,0.8866881728172302,0.0,1.0,0.0,0.0,2.0,19.0,3.0,1.0,0.0199999995529651,0.1452099829912185,-5.552893161773682
FLTFZXWCRQPFBD-UHFFFAOYSA-N,FLTFZXWCRQPFBD,O=C(NC1CCCC1)C(c1ccc(Cl)cc1)N1CCc2ccccc21,geom_drugs,True,batch7,-5.786562442779541,0.2501294612884521,3.303453207015991,4.1496381759643555,1.83782160282135,1.174824357032776,1.0,1.0,0.6000000238418579,0.0,2.2296578884124756,0.0,0.0,4.400230884552002,0.0,0.0,0.526931881904602,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.2052331715822219,-5.786562442779541
FLWCWLLGMAQGGR-XPCCGILXSA-N,FLWCWLLGMAQGGR,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NC1CCCC1,geom_drugs,True,batch7,-4.869140148162842,0.2511478066444397,4.478100299835205,5.1654276847839355,2.01507830619812,1.081892490386963,1.0,0.9751774072647096,0.47826087474823,0.0,2.1690285205841064,0.0,0.0,6.363479137420654,0.3041760623455047,0.0,0.7441596984863281,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1436524540185928,-4.869140148162842
FLWUZWQCTGOIFK-UHFFFAOYSA-N,FLWUZWQCTGOIFK,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1,geom_drugs,True,batch7,-4.874459743499756,0.1955141872167587,4.647704124450684,5.36191987991333,1.4494622945785522,1.063799262046814,0.8153408765792847,0.6719930768013,0.3600000143051147,1.0,1.86884605884552,0.0,2.9921091027063085e-07,9.456879615783691,0.0,0.0106538441032171,0.287363201379776,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.1810415983200073,-4.874459743499756
FLZMINOXPIKLBY-UHFFFAOYSA-N,FLZMINOXPIKLBY,NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O,geom_drugs,True,batch7,-6.296690940856934,0.3670447766780853,3.745692014694214,3.1487550735473633,2.4032490253448486,0.6606738567352295,0.749622642993927,0.520400881767273,0.5882353186607361,1.0,1.7502737045288086,0.0,0.0118870278820395,5.600175857543945,0.4052419662475586,0.0501821152865886,0.2211492955684662,0.0,0.0,3.0,9.0,4.0,1.0,0.5375238060951233,0.1819026172161102,-6.296690940856934
FLZZBOLCTHTKJV-UHFFFAOYSA-N,FLZZBOLCTHTKJV,Cc1c(Cl)cccc1NC(=O)c1cccc(OC(F)F)c1,geom_drugs,True,batch7,-5.031259059906006,0.2745189070701599,3.111280918121338,3.5927939414978027,1.3601388931274414,0.9112831354141236,1.0,0.8211530447006226,0.6190476417541504,0.0,2.289250373840332,0.0,0.0028847805224359,2.8564982414245605,0.2893086075782776,0.0059422887861728,1.0,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.1723316460847854,-5.031259059906006
FMIBKMZLLJLZNN-UHFFFAOYSA-N,FMIBKMZLLJLZNN,CCCCNC(=O)Cc1coc2ccc3ccccc3c12,geom_drugs,True,batch7,-4.662347316741943,0.2606080174446106,3.933469772338867,3.660205841064453,0.926907479763031,0.9635269045829772,1.0,0.9751774072647096,0.5714285969734192,0.0,2.2991816997528076,0.0,0.0,2.788010358810425,0.0,0.0,0.5877822041511536,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1902377605438232,-4.662347316741943
FMSVBEHFAIKRNX-UHFFFAOYSA-N,FMSVBEHFAIKRNX,Nc1ccc(N=Nc2ccccc2Cl)c(N)n1,geom_drugs,True,batch7,-5.902421474456787,0.3424647450447082,2.790137529373169,3.8473470211029057,2.0879528522491455,0.7517706155776978,0.930361807346344,0.8073705434799194,0.6470588445663452,1.0,1.955237627029419,0.0,0.0,5.971583366394043,0.0,0.0,0.3879408538341522,0.0,0.0,3.0,13.0,2.0,0.0,0.19766665995121,0.1282201409339904,-5.902421474456787
FMWBDSKWIPTIFS-UHFFFAOYSA-O,FMWBDSKWIPTIFS,Clc1ccc(C[NH2+]CCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch7,-6.100186347961426,0.2623134255409241,2.326752185821533,3.442108392715454,2.0402238368988037,0.9321003556251526,1.0,0.8973469734191895,0.550000011920929,1.0,1.8612289428710935,0.0,0.0112673137336969,5.902451038360596,0.0,0.1398909538984298,0.5785763263702393,0.0,0.0,2.0,18.0,2.0,2.0,0.0,0.2109028995037078,-6.100186347961426
FMYJXJRULCYPCI-MDZDMXLPSA-N,FMYJXJRULCYPCI,O=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccccc1,geom_drugs,True,batch7,-6.128391265869141,0.2553473711013794,2.7422380447387695,3.283250570297241,1.8433183431625368,0.9398996233940125,1.0,0.9686915278434752,0.6499999761581421,1.0,1.923913836479187,0.0,0.0,4.400744438171387,0.2524461150169372,0.0,0.8280574083328247,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.3617857992649078,-6.128391265869141
FNANSWWPDQNWLD-UHFFFAOYSA-N,FNANSWWPDQNWLD,S=C(NCCC1=CCCCC1)Nc1ccccc1,geom_drugs,True,batch7,-5.117383003234863,0.2737035453319549,0.7568462491035461,2.207538366317749,3.139703273773194,0.9097921252250672,1.0,1.0,0.8333333134651184,0.0,2.41385269165039,0.0,0.0,3.214609146118164,0.0,0.0,0.8349006175994873,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.3022223711013794,-5.117383003234863
FNCJFPLQBSHHID-QGMBQPNBSA-N,FNCJFPLQBSHHID,Fc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1,geom_drugs,True,batch7,-4.2367987632751465,0.2821645736694336,0.336567759513855,1.6480563879013062,3.4151554107666016,0.8867670297622681,1.0,0.7676295638084412,0.6190476417541504,0.0,2.3336262702941895,0.0,0.0,1.9169511795043943,0.870161235332489,0.0,1.0,0.0,0.0,2.0,13.0,3.0,1.0,0.0,0.1667083948850631,-4.2367987632751465
FNHJUHOZXLJSJE-UHFFFAOYSA-N,FNHJUHOZXLJSJE,CCOC(=O)CNc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch7,-4.962939262390137,0.347588837146759,0.6277143955230713,2.235806941986084,3.2704555988311768,0.7739354968070984,1.0,0.9974725842475892,0.8333333134651184,1.0,2.076627016067505,0.0,0.0121829956769943,1.5003015995025637,0.5059282779693604,0.0250853728502988,1.0,0.0,0.0,2.0,19.0,3.0,2.0,0.0,0.2403516918420791,-4.962939262390137
FNQRLYYVOWZEGL-UHFFFAOYSA-N,FNQRLYYVOWZEGL,O=C(c1ccc(Br)o1)N1CCN=C1SCc1cccc(F)c1,geom_drugs,True,batch7,-5.124794960021973,0.2639236152172088,3.9433321952819824,5.191796779632568,2.670884132385254,0.99220073223114,1.0,0.8961308598518372,0.5454545617103577,0.0,2.252849817276001,0.0,0.0163770988583564,5.212815284729004,0.2752764821052551,0.0901872143149375,0.7041377425193787,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.1578346937894821,-5.124794960021973
FNUUDAAUCNUSRB-UHFFFAOYSA-N,FNUUDAAUCNUSRB,Cc1nn(C)cc1CNC(=O)c1cccc(Cl)c1,geom_drugs,True,batch7,-6.032003402709961,0.3079497218132019,1.5821568965911863,2.8582770824432373,2.987804889678955,0.8361003398895264,1.0,1.0,0.8333333134651184,0.0,2.2744479179382324,0.0,0.0,3.189509153366089,0.0,0.0,0.6175797581672668,0.0,0.0,7.0,21.0,4.0,1.0,0.0,0.1515258252620697,-6.032003402709961
FNZACQYAMZZXAZ-UHFFFAOYSA-N,FNZACQYAMZZXAZ,CC(=O)Nc1nc2c(c3c1c(=O)oc1ccccc13)CCCC2,geom_drugs,True,batch7,-2.766911268234253,0.1354692727327346,6.263757705688477,6.565892219543457,0.5582358837127686,0.9713261723518372,0.5039591193199158,0.2991156578063965,0.260869562625885,0.0,2.320229768753052,0.0,0.0003111959958914,7.371508598327637,0.0,0.0482398681342601,0.6660370826721191,0.0,0.0,4.0,6.0,3.0,0.0,0.1220000013709068,0.3001933395862579,-2.766911268234253
FNZDGGULSZWIDM-UHFFFAOYSA-O,FNZDGGULSZWIDM,COc1ccc(CC[NH2+]Cc2ccccc2F)cc1,geom_drugs,True,batch7,-5.601560115814209,0.3333508968353271,2.0030603408813477,1.3806483745574951,2.427988052368164,0.8982365727424622,1.0,1.0,0.6842105388641357,1.0,1.845329761505127,0.0,0.145870640873909,3.5240511894226074,0.7227444648742676,0.1497507840394973,0.6781090497970581,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.1338305622339248,-5.601560115814209
FOCLPSNTXOGURM-UHFFFAOYSA-N,FOCLPSNTXOGURM,CC(C)(C)Nc1nc(Cl)nc(NC(C)(C)C)n1,geom_drugs,True,batch7,-6.107485771179199,0.2692707479000091,0.478598028421402,1.9609503746032717,3.0364084243774414,0.8706523180007935,1.0,1.0,0.8823529481887817,2.0,1.7706761360168457,0.0,0.0,2.6976051330566406,0.7817102670669556,0.0,0.7367101311683655,0.0,0.0,8.0,21.0,5.0,2.0,0.045499999076128,0.2559278607368469,-6.107485771179199
FOFYTAQBFPAROM-UHFFFAOYSA-N,FOFYTAQBFPAROM,S=C(NCCc1ccccn1)Nc1ccccc1,geom_drugs,True,batch7,-5.445934295654297,0.2890132665634155,1.4109206199645996,2.6939494609832764,3.1109864711761475,0.8515555262565613,1.0,0.9711086750030518,0.7777777910232544,1.0,1.889756202697754,0.0,0.0,2.818054676055908,0.6389548778533936,0.0,0.8974044322967529,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.3092658519744873,-5.445934295654297
FONKDHZMNZCADW-UHFFFAOYSA-N,FONKDHZMNZCADW,Cc1cc(C)cc(NC(=S)NCc2ccncc2)c1,geom_drugs,True,batch7,-5.472795009613037,0.2536848485469818,3.3334810733795166,3.9543845653533936,1.894131541252136,0.9098494648933412,1.0,0.8973469734191895,0.5789473652839661,2.0,1.980168700218201,0.0,0.0,5.058638572692871,0.0,0.0,0.25819993019104,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.2610428631305694,-5.472795009613037
FOSVNSLAKJXTLM-UHFFFAOYSA-N,FOSVNSLAKJXTLM,CCc1ccc(C2=CC(c3cc(Br)ccc3F)n3ncnc3N2)cc1,geom_drugs,True,batch7,-5.663406848907471,0.2406734079122543,3.8660171031951904,3.776390314102173,1.020602464675903,1.1061792373657229,1.0,1.0,0.4799999892711639,1.0,1.9449870586395264,0.0,0.0,6.147017478942871,0.1480618119239807,0.0,0.7155340909957886,0.0,0.0,8.0,21.0,1.0,1.0,0.0,0.1528682708740234,-5.663406848907471
FOTASIVLDPUVDI-UHFFFAOYSA-N,FOTASIVLDPUVDI,CCCN1C(=O)N(c2cccc(C)c2)C(C)(O)CC1(C)C,geom_drugs,True,batch7,-7.213658809661865,0.2523656785488128,0.6619797348976135,2.3567118644714355,3.063892364501953,1.045706033706665,1.0,1.0,0.9523809552192688,1.0,2.0908138751983643,0.0,0.0221014283597469,3.3713629245758057,0.0,0.044528555124998,0.0306597687304019,0.0,0.0,6.0,33.0,4.0,2.0,0.0,0.3311978876590729,-7.213658809661865
FOZKVQYIRKDVEM-NSHDSACASA-O,FOZKVQYIRKDVEM,Clc1ccc(CSc2nnc([C@@H]3CCC[NH2+]3)o2)cc1Cl,geom_drugs,True,batch7,-5.721285820007324,0.2977837324142456,0.8908964991569519,2.4924166202545166,3.073725700378418,0.9566738605499268,1.0,1.0,0.800000011920929,2.0,1.8300296068191528,0.0,0.1243245229125022,4.224591255187988,0.4243656098842621,0.1616352051496505,0.3078063428401947,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.1248461306095123,-5.721285820007324
FPIJNHLMAJVZIV-UHFFFAOYSA-N,FPIJNHLMAJVZIV,O=C(CNC(=O)c1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch7,-5.576678276062012,0.3178110718727112,0.670558750629425,1.1455411911010742,2.86982798576355,0.8206164836883545,1.0,1.0,0.8421052694320679,0.0,2.364776611328125,0.0,0.0,1.9347167015075684,0.2471268624067306,0.0,0.684773325920105,0.0,0.0,1.0,19.0,3.0,1.0,0.0,0.1443445235490799,-5.576678276062012
FPZNXWMJASSBST-UHFFFAOYSA-O,FPZNXWMJASSBST,CCN1CC[NH+](CCOc2ccc(Cl)cc2)CC1,geom_drugs,True,batch7,-5.388442516326904,0.285444438457489,0.6115601062774658,2.220329999923706,3.239238739013672,0.9271110892295836,1.0,1.0,0.8333333134651184,0.0,2.270869731903076,0.0,0.0375418439507484,5.422540187835693,0.3016843795776367,0.129072904586792,0.8801700472831726,0.0,0.0,4.0,27.0,3.0,1.0,0.0,0.118677332997322,-5.388442516326904
FQDHBVVZKPNTAE-UHFFFAOYSA-N,FQDHBVVZKPNTAE,CCC(C)c1ccc(NC(=S)NCc2cccs2)cc1,geom_drugs,True,batch7,-5.502267837524414,0.2343681305646896,1.9804095029830933,3.1297028064727783,2.680668830871582,1.014824390411377,1.0,0.9970521926879884,0.6000000238418579,2.0,2.0145742893218994,0.0,0.0,4.853631496429443,0.0,0.0,0.335991770029068,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.4465948641300201,-5.502267837524414
FQELSXKYURXBIN-UHFFFAOYSA-N,FQELSXKYURXBIN,COc1ccc(C(C#N)N2CCCCC2)cc1OC,geom_drugs,True,batch7,-5.16795015335083,0.2880292534828186,2.468480110168457,3.64197039604187,2.6671388149261475,0.9129175543785096,1.0,1.0,0.6842105388641357,0.0,2.1841795444488525,0.0,0.034064520150423,4.904012680053711,0.0,0.140796884894371,0.841886043548584,0.0,0.0,8.0,20.0,3.0,3.0,0.0,0.1422561854124069,-5.16795015335083
FQOAJFBSBGQWNM-UHFFFAOYSA-N,FQOAJFBSBGQWNM,Cc1cc(C)cc(OCC(=O)NC2CCCc3ccccc32)c1,geom_drugs,True,batch7,-5.172708988189697,0.2411527633666992,3.998002290725708,3.9751243591308594,0.7340099215507507,1.0816917419433594,1.0,1.0,0.47826087474823,1.0,1.8628345727920532,0.0,0.0,4.534912586212158,0.4494231939315796,0.0,0.7587622404098511,0.0,0.0,7.0,22.0,1.0,2.0,0.0,0.1518283039331436,-5.172708988189697
FQOFYBPLTZUEJC-UHFFFAOYSA-N,FQOFYBPLTZUEJC,Cc1ccc(C)c(NC(=O)C2COc3ccccc3O2)c1,geom_drugs,True,batch7,-6.1539459228515625,0.2678573727607727,1.8658156394958496,3.2720232009887695,2.407116413116455,0.929720401763916,1.0,1.0,0.761904776096344,0.0,2.284939765930176,0.0,0.0,2.811363220214844,0.6360785961151123,0.0,0.9014704823493958,0.0,0.0,8.0,20.0,4.0,3.0,0.0,0.1693723797798156,-6.1539459228515625
FQOITVYFRAXELU-UHFFFAOYSA-N,FQOITVYFRAXELU,Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,geom_drugs,True,batch7,-6.773337364196777,0.3153004646301269,0.7865287065505981,2.4016404151916504,2.76697039604187,0.9074981808662416,1.0,1.0,0.8500000238418579,0.0,2.424142599105835,0.0,0.0907537266612052,4.694240570068359,0.8402964472770691,0.1585925221443176,0.5699493885040283,0.0,0.0,8.0,28.0,2.0,2.0,0.0,0.1202097758650779,-6.773337364196777
FQPQCDCWEZMGBC-LFIBNONCSA-N,FQPQCDCWEZMGBC,Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/O,geom_drugs,True,batch7,-4.045414447784424,0.2152368128299713,4.517367839813232,3.5731780529022217,1.3657265901565552,0.9122867584228516,0.7690408825874329,0.6460495591163635,0.449999988079071,0.0,2.3979179859161377,0.0,0.0001700821303529,8.395474433898926,0.7073978781700134,0.145004540681839,0.3117440342903137,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.2388664931058883,-4.045414447784424
FQTIIVLASVNVSP-UHFFFAOYSA-N,FQTIIVLASVNVSP,CC1C(c2ccccc2)N(C)CCC12NC(=O)NC2=O,geom_drugs,True,batch7,-4.8950700759887695,0.2631087899208069,4.259626865386963,3.133431911468506,1.4977304935455322,0.9140071868896484,0.9682974219322203,0.6201061010360718,0.6000000238418579,1.0,1.9938762187957764,0.0,0.0192804019898176,2.5374629497528076,0.0,0.0430333390831947,0.2714810669422149,0.0,0.0,10.0,11.0,5.0,1.0,0.0240000002086162,0.0871156603097915,-4.8950700759887695
FQYYVBIELGGTEL-UHFFFAOYSA-N,FQYYVBIELGGTEL,Cn1cc(CC(=O)NCc2ccc(F)cc2)c2ccccc21,geom_drugs,True,batch7,-5.20118522644043,0.2588511109352112,1.514129400253296,2.810497045516968,2.5898377895355225,0.9745662808418274,1.0,1.0,0.7272727489471436,0.0,2.262744188308716,0.0,0.0,2.2700531482696533,0.0475286655128002,0.0,0.7164490818977356,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.1779900938272476,-5.20118522644043
FRCIYEULNJCLEJ-UHFFFAOYSA-N,FRCIYEULNJCLEJ,O=C(NC1CCCCC1)c1cc(C2CC2)on1,geom_drugs,True,batch7,-4.88134765625,0.324495792388916,1.0940316915512085,1.842412352561951,2.993972063064575,0.8108100295066833,1.0,1.0,0.8235294222831726,0.0,2.302443265914917,0.0,0.0,1.539121150970459,0.5774778127670288,0.0,1.0,0.0,0.0,6.0,21.0,4.0,2.0,0.0,0.1370221823453903,-4.88134765625
FRDXDNIJUZTSFA-UHFFFAOYSA-N,FRDXDNIJUZTSFA,Cc1cc(=O)c(C(=O)O)cn1Nc1ccc(F)cc1,geom_drugs,True,batch7,-5.974233627319336,0.318523108959198,3.349918842315674,3.0309550762176514,3.1082651615142822,0.7964444160461426,0.9713038802146912,0.8223690986633301,0.5789473652839661,1.0,1.7983860969543457,0.0,0.0019075357122346,6.757170677185059,0.4226340651512146,0.0451133251190185,0.1118400618433952,1.0,0.8460419178009033,6.0,16.0,2.0,0.0,0.0755333304405212,0.1069185584783554,-5.974233627319336
FRZUVHDQPWEAFJ-UHFFFAOYSA-N,FRZUVHDQPWEAFJ,O=[N+]([O-])c1ccc(Cl)cc1NCC1CCCO1,geom_drugs,True,batch7,-4.118149280548096,0.3283260762691498,3.8653600215911865,3.2743632793426514,2.100558042526245,0.7784659266471863,0.9191147685050964,0.7757669687271118,0.529411792755127,0.0,2.2680673599243164,0.0,0.0,5.358813762664795,0.4313403666019439,0.0,0.3074817061424255,0.0,0.0,6.0,17.0,2.0,2.0,0.0293333325535058,0.1444711685180664,-4.118149280548096
FSKCXIIEXDTKGV-NTEUORMPSA-N,FSKCXIIEXDTKGV,CSc1nccc(N/N=C/c2ccccc2)n1,geom_drugs,True,batch7,-5.088016986846924,0.3192570507526397,3.5882227420806885,3.9427008628845215,1.159753680229187,0.781333327293396,0.9317731261253356,0.5722878575325012,0.6470588445663452,1.0,2.082104444503784,0.0,0.0,4.9611921310424805,0.0841459259390831,0.0,0.4607002139091491,0.0,0.0,4.0,10.0,4.0,0.0,0.0,0.1453728377819061,-5.088016986846924
FSNSOIRVTRIDGK-UHFFFAOYSA-N,FSNSOIRVTRIDGK,COc1cccc(CN2CCCCC2C(=O)O)c1,geom_drugs,True,batch7,-5.428808689117432,0.3061975240707397,2.8055760860443115,3.633805990219116,1.7583802938461304,0.8585519790649414,1.0,1.0,0.7222222089767456,0.0,2.271588087081909,0.0,0.024269638583064,5.2473931312561035,0.0901114866137504,0.1384248733520507,0.4075166285037994,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.147954449057579,-5.428808689117432
FSQBSBRJDGKUQC-UHFFFAOYSA-N,FSQBSBRJDGKUQC,CSc1ncccc1C(=O)NC1CCCCCCC1,geom_drugs,True,batch7,-5.664987087249756,0.2512063682079315,3.078662157058716,4.3628458976745605,2.4212756156921387,0.9601147174835204,1.0,1.0,0.5789473652839661,1.0,2.0645596981048584,0.0,0.0,4.692105770111084,0.2048650234937667,0.0,0.6171959042549133,0.0,0.0,10.0,24.0,2.0,0.0,0.0,0.265910804271698,-5.664987087249756
FSXVDMYYLNBNFE-UHFFFAOYSA-N,FSXVDMYYLNBNFE,O=C1c2cc(F)ccc2OC2(CCNCC2)C12CC(c1ccccc1)=NO2,geom_drugs,True,batch7,-5.422887802124023,0.2486190348863601,4.773458480834961,5.312317848205566,1.375322937965393,1.142250895500183,1.0,0.9192217588424684,0.4444444477558136,1.0,1.7872912883758545,0.0,0.0185076408088207,6.084543228149414,0.5524275302886963,0.1481656432151794,1.0,0.0,0.0,7.0,17.0,2.0,2.0,0.0,1.0,-5.422887802124023
FTGYIFWMHPWALZ-UHFFFAOYSA-O,FTGYIFWMHPWALZ,CC(C[NH+]1CCCC1)OC(=O)c1ccc(Br)cc1,geom_drugs,True,batch7,-5.851669788360596,0.3118763864040375,0.8196213841438293,2.475058317184448,3.117518901824951,0.9039999842643738,1.0,1.0,0.7777777910232544,0.0,2.269490003585815,0.0,0.0804982408881187,3.426987648010254,0.4142945110797882,0.0815418362617492,0.936348557472229,0.0,0.0,2.0,21.0,3.0,2.0,0.0,0.1689022630453109,-5.851669788360596
FTIQBIWISBUJTM-UHFFFAOYSA-N,FTIQBIWISBUJTM,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccnc1,geom_drugs,True,batch7,-6.994313716888428,0.2555747628211975,2.6344170570373535,2.3902199268341064,3.226918935775757,0.9389247298240662,1.0,1.0,0.699999988079071,1.0,1.9115302562713623,0.0,0.0,2.818007230758667,0.6570041179656982,0.0,0.3422349989414215,0.0,0.0,12.0,29.0,2.0,1.0,0.0,0.2350111454725265,-6.994313716888428
FTKGGDDYJKDDDL-UHFFFAOYSA-N,FTKGGDDYJKDDDL,Cc1nn2c(NC(C)C)c3c(nc2c1-c1ccccc1)CCC3,geom_drugs,True,batch7,-3.856376886367798,0.2405433803796768,5.369781494140625,5.184572696685791,0.1628579944372177,1.0590680837631226,0.9547739028930664,0.8932783007621765,0.47826087474823,0.0,2.258892059326172,0.0,0.0,5.0436015129089355,0.3490213453769684,0.0,0.7776041626930237,0.0,0.0,2.0,16.0,1.0,0.0,0.0,0.1373465657234192,-3.856376886367798
FTLVKPIQAUANGB-UHFFFAOYSA-N,FTLVKPIQAUANGB,Cc1ccc(NC(=S)NCCc2ccccc2)nc1,geom_drugs,True,batch7,-4.9484710693359375,0.2317175269126892,3.809714317321778,4.514219760894775,3.076298713684082,0.907096803188324,0.9084870219230652,0.6719930768013,0.5263158082962036,2.0,2.0045325756073,0.0,0.0,4.812293529510498,0.0,0.0,0.1809463500976562,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1668962985277176,-4.9484710693359375
FTNQVLZYOOGFMI-UHFFFAOYSA-N,FTNQVLZYOOGFMI,COc1cccc(C2=NCCc3cc4c(cc32)OCO4)c1OC,geom_drugs,True,batch7,-5.33461856842041,0.2399367094039917,4.471333980560303,5.336479663848877,2.6567859649658203,0.9908530712127686,0.9313339591026306,0.8195165395736694,0.47826087474823,0.0,2.1129400730133057,0.0,0.000875080935657,7.417682647705078,0.0250437073409557,0.1494436860084533,0.2177910804748535,0.0,0.0,4.0,15.0,2.0,2.0,0.0,0.1711292862892151,-5.33461856842041
FTTRSCJYVWNKOU-UHFFFAOYSA-N,FTTRSCJYVWNKOU,CCC(=O)NC(=S)Nc1ccccc1C(=O)OC,geom_drugs,True,batch7,-3.948809146881103,0.245351955294609,4.541195869445801,5.221587657928467,1.9831116199493408,0.8393405079841614,0.7634539604187012,0.6201061010360718,0.5,2.0,1.8932713270187376,0.0,0.0410866662859916,3.9677505493164062,0.5508338212966919,0.0476100482046604,0.9483147263526917,0.0,0.0,3.0,11.0,2.0,3.0,0.0495333336293697,0.1158435940742492,-3.948809146881103
FTZAWRDHKONPGZ-UHFFFAOYSA-N,FTZAWRDHKONPGZ,Cc1ccccc1SCC(=O)NC1CCOC1=O,geom_drugs,True,batch7,-5.756925582885742,0.2949830591678619,3.1283276081085205,1.8740953207015991,1.0382132530212402,0.8467956781387329,1.0,0.8973469734191895,0.6666666865348816,1.0,2.0623867511749268,0.0,0.0073708076961338,5.915603160858154,0.8446642756462097,0.0465791076421737,0.3615661561489105,0.0,0.0,8.0,17.0,2.0,1.0,0.0,0.1211520582437515,-5.756925582885742
FUKLJLAWEQBGGR-UHFFFAOYSA-N,FUKLJLAWEQBGGR,COc1ccc(C(=O)NNc2ccccc2)cc1,geom_drugs,True,batch7,-5.776539325714111,0.3175068497657776,0.2571453154087066,1.6199500560760498,3.365121364593506,0.8065376281738281,1.0,1.0,0.8333333134651184,1.0,1.866738557815552,0.0,0.0,2.4035139083862305,0.0,0.0,0.5825479030609131,0.0,0.0,5.0,18.0,3.0,0.0,0.0,0.1471173018217086,-5.776539325714111
FUPQGUPBGVPQNP-UHFFFAOYSA-N,FUPQGUPBGVPQNP,O=C(NCCc1ccccc1)Oc1ccc(Cl)cc1,geom_drugs,True,batch7,-4.457270622253418,0.2965710759162903,1.5957491397857666,2.960610628128052,2.656278610229492,0.8778781294822693,1.0,1.0,0.7894737124443054,1.0,2.0625898838043213,0.0,0.0458029545843601,3.33506178855896,0.4122840464115143,0.0460123121738433,0.5485692620277405,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.1886051595211029,-4.457270622253418
FUSKWFMIXSUSJN-UHFFFAOYSA-O,FUSKWFMIXSUSJN,c1ccc2c(c1)oc1c([NH2+]CC3CCCO3)ncnc12,geom_drugs,True,batch7,-5.8274335861206055,0.2817614376544952,3.1986989974975586,3.8246185779571538,2.0184147357940674,0.8654910326004028,1.0,0.86733478307724,0.699999988079071,1.0,1.9144035577774048,0.0,0.0,3.628690004348755,0.0,0.0,0.1694699972867965,0.0,0.0,5.0,15.0,4.0,2.0,0.0634666681289672,0.2588192224502563,-5.8274335861206055
FUTBTNSFMPNQFN-UHFFFAOYSA-N,FUTBTNSFMPNQFN,CCCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,geom_drugs,True,batch7,-5.026214122772217,0.1997461020946502,4.8225274085998535,4.893217086791992,1.0431432723999023,1.0617347955703735,0.8319777846336365,0.7445386648178101,0.4166666567325592,1.0,1.9724315404891968,0.0,0.0,5.405159950256348,0.3668946325778961,0.0,0.799476146697998,0.0,0.0,6.0,13.0,1.0,2.0,0.0,0.1592491418123245,-5.026214122772217
FUWGNCXUBXBIJH-UHFFFAOYSA-N,FUWGNCXUBXBIJH,CC(C)COC(=O)NC1c2ccccc2Oc2ccccc21,geom_drugs,True,batch7,-4.830796718597412,0.2560640573501587,4.265705585479736,4.983987331390381,1.928592085838318,0.9930609464645386,1.0,0.9751774072647096,0.5454545617103577,1.0,1.9601300954818728,0.0,0.0213505905121564,3.1972029209136963,0.0,0.0427012667059898,0.3404527604579925,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.2440003752708435,-4.830796718597412
FUYOIHZUYLJNMJ-UHFFFAOYSA-N,FUYOIHZUYLJNMJ,COc1ccc(CN2CNc3nc4ccccc4n3C2)cc1,geom_drugs,True,batch7,-6.531177043914795,0.2500976026058197,2.9174344539642334,3.4926156997680664,1.5464147329330444,0.9665663242340088,1.0,0.9711086750030518,0.6363636255264282,1.0,1.7284483909606934,0.0,0.0,2.635709047317505,0.0,0.0,0.7853805422782898,0.0,0.0,6.0,18.0,4.0,0.0,0.0,0.1632228046655655,-6.531177043914795
FUZMULJCDAKXRP-UHFFFAOYSA-N,FUZMULJCDAKXRP,Cc1cc(C(=O)NN=C2CCCCC2)c2ccccc2n1,geom_drugs,True,batch7,-5.1892876625061035,0.2616772055625915,3.0074212551116943,3.70007061958313,1.70155668258667,0.9575340747833252,1.0,1.0,0.6666666865348816,0.0,2.285551071166992,0.0,0.0,4.280497074127197,0.0,0.0,0.6748882532119751,0.0,0.0,3.0,23.0,3.0,0.0,0.0,0.2884021997451782,-5.1892876625061035
FVDPMBKMZSQEEX-UHFFFAOYSA-N,FVDPMBKMZSQEEX,CC(C(=O)c1c[nH]c2ccccc12)N1CCc2ccccc2C1,geom_drugs,True,batch7,-6.043868541717529,0.3076494634151459,0.9110100269317628,2.4218499660491943,2.8355495929718018,1.0393978357315063,1.0,1.0,0.8260869383811951,1.0,1.7765648365020752,0.0,0.144243836402893,3.024811267852783,0.5541661381721497,0.1453548520803451,1.0,0.0,0.0,3.0,26.0,3.0,2.0,0.0,0.200764387845993,-6.043868541717529
FVFCDYVWYSHVFT-UHFFFAOYSA-N,FVFCDYVWYSHVFT,COc1ccccc1NC(=S)NCc1ccccn1,geom_drugs,True,batch7,-5.662294864654541,0.2844422459602356,2.428356409072876,3.2630302906036377,1.8787533044815063,0.88134765625,1.0,0.8195165395736694,0.7368420958518982,0.0,2.276855230331421,0.0,0.0,3.442676544189453,0.0,0.0,0.5667571425437927,0.0,0.0,5.0,14.0,4.0,2.0,0.0,0.2492464035749435,-5.662294864654541
FVNFBBAOMBJTST-UHFFFAOYSA-O,FVNFBBAOMBJTST,O=C1NCC2(CC[NH+](CCc3ccccc3)CC2)O1,geom_drugs,True,batch7,-5.815549850463867,0.2958485782146454,2.7007291316986084,3.4936599731445312,1.757716178894043,0.9034551978111268,1.0,1.0,0.7368420958518982,0.0,2.2871687412261963,0.0,0.0444600991904735,4.574341297149658,0.4306102991104126,0.0712928101420402,0.7167112231254578,0.0,0.0,10.0,28.0,1.0,2.0,0.0,0.192028135061264,-5.815549850463867
FVOSNBHZDIZZHR-UHFFFAOYSA-N,FVOSNBHZDIZZHR,Cc1nc2ccccc2n1CC(=O)NC1CCCCCC1,geom_drugs,True,batch7,-5.973647117614746,0.255506694316864,1.2734763622283936,2.597806692123413,3.012016773223877,1.0020644664764404,1.0,1.0,0.8095238208770752,0.0,2.2082712650299072,0.0,0.0,2.8290066719055176,0.0,0.0,0.670311689376831,0.0,0.0,4.0,24.0,4.0,1.0,0.0,0.1479405760765075,-5.973647117614746
FVWJYYTZTCVBKE-UHFFFAOYSA-N,FVWJYYTZTCVBKE,C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,geom_drugs,True,batch7,-5.238348484039307,0.2399999946355819,3.259920358657837,4.006383895874023,1.7031054496765137,1.6851038932800293,1.0,1.0,0.625,1.0,1.857380986213684,0.0,0.0,2.371061086654663,0.9343326091766356,0.0,0.1543484032154083,1.0,0.8316324353218079,22.0,45.0,1.0,2.0,0.0,0.1352121233940124,-5.238348484039307
FWEREVIPPYJLGY-UHFFFAOYSA-N,FWEREVIPPYJLGY,O=C(Cc1cccs1)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch7,-5.842458248138428,0.2918125689029693,2.8053832054138184,3.529550552368164,1.6557224988937378,0.8465376496315002,1.0,0.8932783007621765,0.6842105388641357,1.0,1.8464603424072263,0.0,0.0,6.249856948852539,0.5648422241210938,0.0,0.6466194987297058,0.0,0.0,6.0,16.0,2.0,3.0,0.0,0.2163889408111572,-5.842458248138428
FWORVNCRGJKEGT-UHFFFAOYSA-N,FWORVNCRGJKEGT,Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCO3)s1,geom_drugs,True,batch7,-5.117006301879883,0.2757317721843719,2.9228291511535645,3.867624044418335,1.746506690979004,0.903770625591278,1.0,0.9711086750030518,0.6499999761581421,0.0,2.356438159942627,0.0,0.0,2.837507486343384,0.0,0.0,0.4687721133232116,0.0,0.0,1.0,18.0,2.0,1.0,0.0,0.1253729313611984,-5.117006301879883
FWWKLINXMRSEKX-UHFFFAOYSA-N,FWWKLINXMRSEKX,CCOC(=O)NC(O)C(=O)c1ccc(F)cc1,geom_drugs,True,batch7,-5.149148941040039,0.3731974065303802,2.5839545726776123,3.586562395095825,1.9491920471191408,0.7458637952804565,1.0,0.7976417541503906,0.7647058963775635,1.0,1.8738740682601929,0.0,0.018993666395545,1.365991473197937,0.6271665692329407,0.0440357774496078,1.0,0.0,0.0,4.0,16.0,5.0,2.0,0.2605000138282776,0.1791229248046875,-5.149148941040039
FWZLGEMXULQBBJ-UHFFFAOYSA-N,FWZLGEMXULQBBJ,NC(=S)N=Nc1c(O)[nH]c2c(Br)cc(Br)cc12,geom_drugs,True,batch7,-4.495541095733643,0.2374619990587234,4.621880054473877,3.931759834289551,2.209172248840332,0.7886451482772827,0.6270705461502075,0.2212852239608764,0.4705882370471954,1.0,1.6981772184371948,0.0,0.0,4.224153995513916,0.2676517963409424,0.0,0.5030059814453125,0.0,0.0,2.0,3.0,4.0,3.0,0.3567999899387359,0.1602118462324142,-4.495541095733643
FXGMNGSIOPLTGN-UHFFFAOYSA-N,FXGMNGSIOPLTGN,Cc1ccc(C2(c3ccc(C)cc3)CC2C(=O)NC(C)C)cc1,geom_drugs,True,batch7,-5.10467004776001,0.2404408454895019,4.091774940490723,5.022745609283447,2.0477912425994873,1.124673843383789,1.0,1.0,0.52173912525177,1.0,2.045814514160156,0.0,0.0,6.7303290367126465,0.0669663399457931,0.0,0.532707154750824,0.0,0.0,7.0,22.0,0.0,0.0,0.0,0.1669766306877136,-5.10467004776001
FXSDVFLZSBJOQD-GEVRCRHISA-N,FXSDVFLZSBJOQD,Fc1c(F)c(F)c(N/N=C/c2c[nH]c3ccccc23)c(F)c1F,geom_drugs,True,batch7,-5.821501731872559,0.2742942869663238,3.4235808849334717,4.493379592895508,2.068613052368164,0.8816917538642883,1.0,0.8195165395736694,0.52173912525177,1.0,1.8129230737686155,0.0,0.0,8.298601150512695,0.2264277935028076,0.0,0.7917410135269165,1.0,0.240479439496994,3.0,13.0,3.0,1.0,0.0,0.1484007984399795,-5.821501731872559
FYLCLHXIPKWGMC-UHFFFAOYSA-N,FYLCLHXIPKWGMC,OC1(CN2CCOCC2)C2CN3CCN(C2)CC1(c1ccccc1)C3,geom_drugs,True,batch7,-5.473700046539307,0.2313340753316879,4.77884578704834,5.698155879974365,2.0169689655303955,1.1798136234283447,0.8973469734191895,0.8973469734191895,0.3600000143051147,1.0,1.6930592060089111,0.0,0.0375187583267688,5.440585136413574,0.5117068290710449,0.1316170543432235,0.8912141919136047,0.0,0.0,7.0,18.0,0.0,1.0,0.0,0.239473357796669,-5.473700046539307
FYLWAFHZTJOUEO-UHFFFAOYSA-N,FYLWAFHZTJOUEO,COC(=O)NNC(=S)NCc1ccc(C)cc1,geom_drugs,True,batch7,-4.5885138511657715,0.3130954802036285,1.5073368549346924,1.065326690673828,2.3486907482147217,0.8174337148666382,1.0,0.8714034557342529,0.7647058963775635,2.0,1.8728948831558228,0.0,0.029223445802927,4.5366740226745605,0.7367932796478271,0.045679323375225,0.4354125559329986,2.0,1.3390448093414309,8.0,17.0,3.0,2.0,0.0239000003784894,0.3058397471904754,-4.5885138511657715
FZFFVMRPYYKQTI-OQLLNIDSSA-N,FZFFVMRPYYKQTI,C/C(=N\NC(=O)OC(C)(C)C)c1ccccc1Br,geom_drugs,True,batch7,-3.82944655418396,0.2865011692047119,2.9621782302856445,3.8653156757354736,1.6821757555007937,0.9014193415641784,1.0,0.8754721879959106,0.6666666865348816,0.0,2.3193557262420654,0.0,0.0220949240028858,2.87240219116211,0.0,0.0453915148973465,0.2697888016700744,0.0,0.0,9.0,19.0,4.0,1.0,0.0,0.1274936348199844,-3.82944655418396
FZRUWFMFUJBURS-UHFFFAOYSA-N,FZRUWFMFUJBURS,CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C1CCCCC1,geom_drugs,True,batch7,-5.235747814178467,0.2606032490730285,0.8371574878692627,2.1663310527801514,2.9530248641967773,1.0725160837173462,1.0,1.0,0.761904776096344,0.0,2.368586301803589,0.0,0.0204508583992719,3.6683290004730225,0.0,0.0432071089744567,0.4442300796508789,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.1632748693227768,-5.235747814178467
FZSPJBYOKQPKCD-UHFFFAOYSA-N,FZSPJBYOKQPKCD,CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,geom_drugs,True,batch7,-6.17348575592041,0.2950881719589233,1.016734004020691,1.4642657041549685,2.9371347427368164,0.8627957105636597,1.0,1.0,0.9411764740943908,1.0,2.084810495376587,0.0,0.0266314931213855,5.00189733505249,0.0,0.119935043156147,0.5526628494262695,0.0,0.0,8.0,26.0,3.0,1.0,0.0,0.1047648265957832,-6.17348575592041
FZUXHMMWERFWLL-UHFFFAOYSA-N,FZUXHMMWERFWLL,CCN(Cc1nc2ncccn2c1Br)C1CCCCC1,geom_drugs,True,batch7,-5.71701717376709,0.2877545356750488,1.7926114797592163,1.496299147605896,2.3003971576690674,0.9938638210296632,1.0,1.0,0.75,0.0,2.1864712238311768,0.0,0.0697517320513725,1.7120709419250488,0.8160232901573181,0.1213192492723465,1.0,0.0,0.0,7.0,20.0,4.0,1.0,0.0,0.1456742286682129,-5.71701717376709
GALHEMLWLFKKEJ-UHFFFAOYSA-N,GALHEMLWLFKKEJ,Cc1cccc(NC(=O)CCc2ccccc2)c1C,geom_drugs,True,batch7,-5.5276947021484375,0.2742130160331726,3.1297590732574463,3.630873680114746,1.4368013143539429,0.908243715763092,1.0,0.9970521926879884,0.6315789222717285,0.0,2.1092095375061035,0.0,0.0,4.370678424835205,0.2300463318824768,0.0,0.3987322747707367,0.0,0.0,10.0,20.0,2.0,0.0,0.0,0.2190952003002166,-5.5276947021484375
GAMAKCFRSIIMRP-KPKJPENVSA-N,GAMAKCFRSIIMRP,Cc1nnsc1C(=O)N/N=C/c1ccccc1,geom_drugs,True,batch7,-5.067720890045166,0.3465501666069031,3.141077041625977,4.026373386383057,3.039907693862915,0.7529749274253845,0.9505982398986816,0.7457547783851624,0.6470588445663452,1.0,2.057259321212769,0.0,0.0,5.432230472564697,0.1906990557909011,0.0,0.6486631631851196,0.0,0.0,2.0,14.0,3.0,0.0,0.0724000036716461,0.2336616665124893,-5.067720890045166
GAPUHAUTKDLULX-UHFFFAOYSA-N,GAPUHAUTKDLULX,O=C(c1ccccc1)N1N=C(c2ccc(F)cc2)CC1(O)C(F)(F)F,geom_drugs,True,batch7,-6.279592514038086,0.25773686170578,1.3757754564285278,2.9179694652557373,2.5484914779663086,1.0023512840270996,1.0,1.0,0.800000011920929,0.0,2.232891082763672,0.0,0.0050184833817183,2.145784616470337,0.2406144440174102,0.0132515886798501,0.7824038863182068,0.0,0.0,6.0,24.0,4.0,1.0,0.0,0.8523864150047302,-6.279592514038086
GAYIDXLGESKJJC-UHFFFAOYSA-N,GAYIDXLGESKJJC,COc1cc(CN2CCCCCC2)cc(OC)c1O,geom_drugs,True,batch7,-5.447963237762451,0.2932240664958954,3.21814489364624,4.349578380584717,2.1148929595947266,0.9345663189888,1.0,1.0,0.5789473652839661,0.0,2.2668471336364746,0.0,0.0591100119054317,2.523733377456665,0.0,0.1325396299362182,1.0,0.0,0.0,9.0,26.0,1.0,1.0,0.0,0.1263537853956222,-5.447963237762451
GBFZYSJJLLXQRP-UHFFFAOYSA-O,GBFZYSJJLLXQRP,N=C1c2ccccc2C[NH+]1NC(=O)c1ccc(F)cc1,geom_drugs,True,batch7,-6.068922519683838,0.3746645748615265,0.7414388060569763,2.092069625854492,3.3777823448181152,0.8488315343856812,1.0,1.0,0.800000011920929,0.0,2.2688143253326416,0.0,0.1647643893957138,3.723183870315552,0.3184525370597839,0.1764339953660965,1.0,0.0,0.0,2.0,19.0,4.0,0.0,0.0,0.1362245976924896,-6.068922519683838
GBGBOSLZLNIUNX-LGMDPLHJSA-N,GBGBOSLZLNIUNX,CCNC(=S)N/N=C1\C(=O)c2cccc3cccc1c23,geom_drugs,True,batch7,-3.771103858947754,0.255386471748352,4.553486347198486,4.8355607986450195,1.0824733972549438,0.8782508969306946,0.8783679008483887,0.4985260963439941,0.5,0.0,2.506403923034668,0.0,0.0,5.2575483322143555,0.3209262490272522,0.0,0.8539696335792542,0.0,0.0,6.0,10.0,4.0,1.0,0.0,0.1237242892384529,-3.771103858947754
GBKWTIGALZCRAU-UHFFFAOYSA-N,GBKWTIGALZCRAU,CN(C)N(C)C(=O)C(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,-3.578519582748413,0.1468133181333542,5.376107215881348,5.597501754760742,0.7279670834541321,0.986322581768036,0.598231315612793,0.598231315612793,0.2857142984867096,1.0,1.766664981842041,0.0,0.0,6.911958694458008,0.2041226625442505,0.0,0.7891666293144226,0.0,0.0,4.0,12.0,0.0,0.0,0.0,1.0,-3.578519582748413
GCGAEQQLDFSEDI-UHFFFAOYSA-N,GCGAEQQLDFSEDI,O=C(c1csc2ccccc12)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,-5.144801139831543,0.3130514919757843,1.7592899799346924,3.2271759510040283,2.8024330139160156,1.026982069015503,1.0,1.0,0.695652186870575,0.0,2.2741942405700684,0.0,0.1323821246623993,2.8462507724761963,0.6172775626182556,0.1365891098976135,0.9454752802848816,0.0,0.0,8.0,23.0,4.0,1.0,0.0,0.154979258775711,-5.144801139831543
GCIZXSKDPAABMM-UHFFFAOYSA-N,GCIZXSKDPAABMM,O=C(c1ccccc1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,geom_drugs,True,batch7,-6.051131725311279,0.2591445446014404,1.4345027208328247,3.0352277755737305,2.796854257583618,0.9839139580726624,1.0,1.0,0.7916666865348816,0.0,2.107609748840332,0.0,0.0035193127114325,2.4535300731658936,0.102616861462593,0.00809071585536,0.4638917446136474,0.0,0.0,9.0,22.0,4.0,1.0,0.0,0.5850032567977905,-6.051131725311279
GCJYJXGHFYDHPZ-UHFFFAOYSA-N,GCJYJXGHFYDHPZ,O=C(NC1CCCC1)c1ccccc1OCc1ccccc1,geom_drugs,True,batch7,-2.6763336658477783,0.2356202900409698,4.365183353424072,5.607944488525391,2.7283120155334473,1.0224229097366333,0.927312195301056,0.8714034557342529,0.4545454680919647,0.0,2.128272771835327,0.0,0.0,7.574319839477539,0.0,0.0,0.5613740682601929,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.1490155309438705,-2.6763336658477783
GCQGWYITLNNDEE-UHFFFAOYSA-N,GCQGWYITLNNDEE,COc1cc(CNc2cccc(F)c2)cc(Br)c1O,geom_drugs,True,batch7,-5.864535331726074,0.279352068901062,3.357557535171509,3.886334180831909,1.4191670417785645,0.8704802989959717,1.0,0.9698926210403442,0.6315789222717285,1.0,1.9183112382888792,0.0,0.0,7.213357448577881,0.3726186454296112,0.0,0.4922869801521301,0.0,0.0,3.0,18.0,1.0,2.0,0.0,0.128731831908226,-5.864535331726074
GCWCOOOHUNHQFD-UHFFFAOYSA-N,GCWCOOOHUNHQFD,O=S1(=O)N=C(Nc2ccc(O)cc2)c2ccccc21,geom_drugs,True,batch7,-5.5072503089904785,0.3016964197158813,3.251338481903076,4.389297962188721,2.2529895305633545,0.8023225665092468,0.92465478181839,0.6938678622245789,0.5789473652839661,1.0,1.8812626600265503,0.0,0.0,2.100937604904175,0.948808491230011,0.0,0.5103243589401245,1.0,0.968219518661499,4.0,12.0,3.0,1.0,0.1876000016927719,0.123308315873146,-5.5072503089904785
GDAHCVIMQPMWKX-UHFFFAOYSA-N,GDAHCVIMQPMWKX,O=C1CCC([N+](=O)[O-])C(c2ccc(Cl)cc2Cl)N1,geom_drugs,True,batch7,-6.173477649688721,0.3141359686851501,1.9882618188858032,1.462033748626709,2.2306315898895264,0.8113261461257935,1.0,1.0,0.8888888955116272,1.0,2.039637565612793,0.0,0.0,3.1413702964782715,0.3845067322254181,0.0,0.7040355801582336,0.0,0.0,5.0,17.0,4.0,1.0,0.1632000058889389,0.1710191816091537,-6.173477649688721
GDCLIUQWCZOQQF-UHFFFAOYSA-N,GDCLIUQWCZOQQF,Cc1ccc(N2C(=O)C(Cc3ccccc3)NC2=S)cc1,geom_drugs,True,batch7,-6.430120468139648,0.2507463693618774,3.0121853351593018,3.3560879230499268,1.590633749961853,0.9627240300178528,1.0,1.0,0.6666666865348816,1.0,1.7413101196289062,0.0,0.0,3.806257724761963,0.3315557837486267,0.0,1.0,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1957778483629226,-6.430120468139648
GDCWEMJYJAYGAB-UHFFFAOYSA-N,GDCWEMJYJAYGAB,CCOC(=O)Nc1sc2c(c1C#N)CCC(C)C2,geom_drugs,True,batch7,-5.0014328956604,0.3056118488311767,2.640174865722656,3.838269710540771,2.162515640258789,0.8563154339790344,1.0,0.8195165395736694,0.7777777910232544,0.0,2.26967716217041,0.0,0.0203602630645036,1.4264836311340332,0.6187626123428345,0.0446978397667408,1.0,0.0,0.0,5.0,15.0,4.0,1.0,0.0353333316743373,0.214809238910675,-5.0014328956604
GDEOXZCBSPZBEP-UHFFFAOYSA-N,GDEOXZCBSPZBEP,Cc1ccc(SCC(=O)NCc2ccncc2)cc1,geom_drugs,True,batch7,-5.598352432250977,0.2657218277454376,1.5132077932357788,3.0431792736053467,3.0266685485839844,0.903799295425415,1.0,0.94516521692276,0.6842105388641357,1.0,2.0727994441986084,0.0,0.0,3.1096653938293457,0.5210160613059998,0.0,0.7434605956077576,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1497517377138137,-5.598352432250977
GDTDXZCMPQVDNX-UHFFFAOYSA-N,GDTDXZCMPQVDNX,COc1ccc(C(=O)NC2=NCCS2)c(OC)c1,geom_drugs,True,batch7,-5.70993185043335,0.3166912496089935,0.6749124526977539,2.283531665802002,3.0710134506225586,0.8223082423210144,1.0,1.0,0.9444444179534912,0.0,2.171464443206787,0.0,0.0,1.41409170627594,0.6064426898956299,0.0,1.0,0.0,0.0,8.0,20.0,5.0,3.0,0.0,0.1306782811880111,-5.70993185043335
GDWROPGLHRRSTO-UHFFFAOYSA-N,GDWROPGLHRRSTO,CCCC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,geom_drugs,True,batch7,-5.5276007652282715,0.2904614508152008,2.912071228027344,3.9365696907043457,2.002990245819092,0.868157684803009,1.0,1.0,0.6842105388641357,0.0,2.287689208984375,0.0,0.0,7.053772926330566,0.2030181586742401,0.0,0.6719272136688232,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.2115087956190109,-5.5276007652282715
GDXRSRCPMBCPJQ-UHFFFAOYSA-O,GDXRSRCPMBCPJQ,OC(C[NH2+]C1CCCC1)COc1ccccc1Br,geom_drugs,True,batch7,-6.425803184509277,0.2656132280826568,1.5206525325775146,2.871617555618286,3.1285386085510254,0.9267096519470216,1.0,1.0,0.7777777910232544,1.0,2.0662190914154053,0.0,0.0154535640031099,5.674201965332031,0.0,0.1427943706512451,0.1711351573467254,0.0,0.0,7.0,22.0,3.0,3.0,0.0,0.1821784973144531,-6.425803184509277
GECNDPHTALSUBH-UHFFFAOYSA-N,GECNDPHTALSUBH,Cn1nc(C(F)(F)F)cc1C(=O)NC1CCCCCC1,geom_drugs,True,batch7,-5.639140605926514,0.2761741876602173,2.6185381412506104,3.723299264907837,2.037444591522217,0.9029677510261536,1.0,1.0,0.699999988079071,0.0,2.3531670570373535,0.0,0.0003607526305131,6.938058376312256,0.3175857365131378,0.011866352520883,0.5525972247123718,0.0,0.0,7.0,27.0,3.0,1.0,0.0,0.1411265879869461,-5.639140605926514
GEDPWGBSOCTDJR-UHFFFAOYSA-N,GEDPWGBSOCTDJR,CC1=NN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)C1,geom_drugs,True,batch7,-4.376445770263672,0.2343772649765014,4.334112167358398,4.494742393493652,0.9401313066482544,1.1498208045959473,0.9765417575836182,0.7976417541503906,0.47826087474823,1.0,1.9793983697891235,0.0,0.0,6.9824323654174805,0.5182205438613892,0.0,0.8883294463157654,0.0,0.0,10.0,15.0,3.0,1.0,0.0,0.0968811437487602,-4.376445770263672
GEHPQIPXXNNTNF-UHFFFAOYSA-N,GEHPQIPXXNNTNF,CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,geom_drugs,True,batch7,-6.80575704574585,0.3465426564216614,1.4930790662765503,2.9272618293762207,2.774606704711914,0.7683441042900085,1.0,0.9192217588424684,0.8823529481887817,1.0,1.9384464025497437,0.0,0.0,3.7214322090148926,0.1607197672128677,0.0,0.1435552984476089,0.0,0.0,8.0,17.0,5.0,3.0,0.3698333203792572,0.1359057277441024,-6.80575704574585
GEHYBUOKRHWPOE-XYOKQWHBSA-N,GEHYBUOKRHWPOE,N#C/C(=C(\O)c1cc(Cl)sc1Cl)c1nc2ccccc2[nH]1,geom_drugs,True,batch7,-5.499230861663818,0.2541773319244385,3.2709920406341553,4.249128818511963,2.046537399291992,0.9149534106254578,0.9684513211250304,0.8195165395736694,0.523809552192688,1.0,1.9042881727218628,0.0,0.0,6.022246837615967,0.1155903488397598,0.0,0.4447518587112427,0.0,0.0,5.0,15.0,2.0,1.0,0.1058333367109298,0.1413030624389648,-5.499230861663818
GEYFJRJQIXNMNW-UHFFFAOYSA-N,GEYFJRJQIXNMNW,O=C(CC1CCCC1)Nc1nc2ccccc2[nH]1,geom_drugs,True,batch7,-5.778895378112793,0.3074683547019958,1.036516547203064,2.6369409561157227,2.870067596435547,0.8211326003074646,1.0,1.0,0.8888888955116272,1.0,1.8706762790679932,0.0,0.0,2.657805919647217,0.0,0.0,0.8508216142654419,0.0,0.0,5.0,23.0,4.0,1.0,0.0,0.1304630637168884,-5.778895378112793
GFKGLEINTDIAFX-UHFFFAOYSA-N,GFKGLEINTDIAFX,CNc1c([N+](=O)[O-])cnn1-c1ccc(Cl)cc1,geom_drugs,True,batch7,-6.483867168426514,0.3937847018241882,0.4772495925426483,2.0808985233306885,3.2026286125183105,0.7347383499145508,1.0,1.0,0.9411764740943908,0.0,2.262843132019043,0.0,0.0226221643388271,4.057309627532959,0.2592800557613373,0.0543705224990844,0.7905384302139282,0.0,0.0,4.0,19.0,5.0,1.0,0.1804166734218597,0.289725661277771,-6.483867168426514
GFKSIMTUOOJQFN-UHFFFAOYSA-N,GFKSIMTUOOJQFN,CCNC(=O)N1C(=O)C2(OCCO2)c2cc(Br)ccc21,geom_drugs,True,batch7,-3.2591543197631836,0.2202560305595398,5.085218906402588,5.529383182525635,1.3285518884658811,0.8851039409637451,0.7293130159378052,0.5244695544242859,0.4000000059604645,0.0,2.181577444076538,0.0,0.011280364356935,4.8785176277160645,0.1630302965641021,0.0456300266087055,0.571698009967804,0.0,0.0,2.0,11.0,3.0,1.0,0.0655833333730697,0.147971898317337,-3.2591543197631836
GGEIBDPHTROCTM-UHFFFAOYSA-N,GGEIBDPHTROCTM,CCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCN(C)C3,geom_drugs,True,batch7,-5.3319292068481445,0.2816955149173736,2.5202343463897705,1.9822437763214111,2.5821807384490967,1.1710968017578125,1.0,1.0,0.6800000071525574,0.0,2.1721582412719727,0.0,0.070118136703968,3.6888468265533447,0.0,0.1488696932792663,0.9929378628730774,0.0,0.0,3.0,18.0,4.0,1.0,0.0,0.1292858570814132,-5.3319292068481445
GGOSFVJZLMOKOI-UHFFFAOYSA-N,GGOSFVJZLMOKOI,CC(C)N=C(NC#N)SCc1ccc(Br)cc1,geom_drugs,True,batch7,-5.439358234405518,0.2903785407543182,2.438095808029175,3.303614854812622,1.8923330307006836,0.8683297634124756,1.0,0.9484381675720216,0.7058823704719543,0.0,2.155310869216919,0.0,0.0,6.821214199066162,0.2461824864149093,0.0,0.3954508304595947,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.1643469035625457,-5.439358234405518
GGQYEDHDIGIHLS-UHFFFAOYSA-N,GGQYEDHDIGIHLS,CC(=O)c1cc2c(cc1NC(=O)C1CCC1)OCO2,geom_drugs,True,batch7,-5.561949729919434,0.2725119590759277,3.493666172027588,2.6800742149353027,2.4014334678649902,0.8340071439743042,0.8931244015693665,0.6938678622245789,0.5789473652839661,1.0,1.7287421226501465,0.0,0.0,2.3825488090515137,0.1330891549587249,0.0,0.7111404538154602,0.0,0.0,2.0,12.0,3.0,3.0,0.0463000014424324,0.1558794677257537,-5.561949729919434
GHGHUOZEYULRLQ-UHFFFAOYSA-N,GHGHUOZEYULRLQ,CCCCn1c(CN2CCN(C)CC2)nc2ccccc21,geom_drugs,True,batch7,-4.703515529632568,0.2787791788578033,3.3047337532043457,4.527334213256836,2.1384024620056152,1.041634440422058,1.0,1.0,0.5714285969734192,1.0,1.6864819526672363,0.0,0.0803485065698623,3.099674701690674,0.0,0.1611018925905227,0.7714601159095764,0.0,0.0,7.0,24.0,4.0,1.0,0.0,0.0900108814239502,-4.703515529632568
GHGSTUWROYJVTK-UHFFFAOYSA-O,GHGSTUWROYJVTK,CCOC(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1,geom_drugs,True,batch7,-5.878104209899902,0.2942610085010528,2.1871800422668457,3.3907289505004883,2.8011317253112793,0.9170752763748168,1.0,1.0,0.75,0.0,2.30553674697876,0.0,0.0507652759552001,4.573055744171143,0.3536215424537658,0.0813314765691757,0.8669761419296265,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.3038848042488098,-5.878104209899902
GHTWVWGEDATQNQ-UHFFFAOYSA-N,GHTWVWGEDATQNQ,CCn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch7,-5.682367324829102,0.262936532497406,3.08072566986084,3.121676206588745,1.3642174005508425,0.9121720194816588,1.0,0.9711086750030518,0.6000000238418579,1.0,2.005890130996704,0.0,0.0,4.0330705642700195,0.5195878744125366,0.0,0.5616240501403809,0.0,0.0,8.0,19.0,2.0,1.0,0.0,0.1312522888183593,-5.682367324829102
GHXJVGLCBVQUMM-UHFFFAOYSA-N,GHXJVGLCBVQUMM,COCCCNC(=S)Nc1cc(C)c(C)cc1C,geom_drugs,True,batch7,-3.76931095123291,0.2552611529827118,0.7253803610801697,1.6897869110107422,3.380178213119507,0.9402723908424376,1.0,1.0,0.8333333134651184,1.0,2.060792922973633,0.0,0.0,2.807261228561402,0.0,0.0,0.2797547578811645,0.0,0.0,4.0,22.0,2.0,2.0,0.0,0.2276707738637924,-3.76931095123291
GHXLWPCDRAJZJP-UHFFFAOYSA-N,GHXLWPCDRAJZJP,CC(NC(=O)CC1CCCCC1)c1ccccc1,geom_drugs,True,batch7,-5.586120128631592,0.272528737783432,1.1071264743804932,2.34623384475708,3.081692695617676,0.9134623408317566,1.0,1.0,0.8333333134651184,0.0,2.333653211593628,0.0,0.0,2.5408482551574707,0.0,0.0,1.0,0.0,0.0,7.0,27.0,2.0,1.0,0.0,0.1573352664709091,-5.586120128631592
GIICTNPUJIMYDY-UHFFFAOYSA-O,GIICTNPUJIMYDY,CCCC[NH2+]C1c2ccccc2C(=O)N1Cc1ccccc1,geom_drugs,True,batch7,-5.862176895141602,0.2681405246257782,3.2751119136810303,3.7277309894561768,1.4712917804718018,1.0441863536834717,1.0,1.0,0.6363636255264282,1.0,1.862910270690918,0.0,0.0569925531744957,5.107418537139893,0.443293035030365,0.1415258198976516,1.0,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.1304011046886444,-5.862176895141602
GIKIGLANZFTAQV-UHFFFAOYSA-N,GIKIGLANZFTAQV,FC(F)(F)c1cccc(N2CCN(Cc3ccoc3)CC2)c1,geom_drugs,True,batch7,-6.145756721496582,0.2878328561782837,0.7884818315505981,2.373790979385376,3.366807460784912,0.963211476802826,1.0,1.0,0.6818181872367859,0.0,2.352785348892212,0.0,0.0603792704641819,3.6177761554718018,0.3390225768089294,0.0630721971392631,1.0,0.0,0.0,8.0,26.0,2.0,2.0,0.0,0.166945219039917,-6.145756721496582
GJNQVEDQFTWNQK-UHFFFAOYSA-N,GJNQVEDQFTWNQK,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(O)cc1,geom_drugs,True,batch7,-3.271206855773926,0.2583820819854736,4.32052755355835,5.214134693145752,1.7455788850784302,0.8957992792129517,0.9190678596496582,0.7198113203048706,0.523809552192688,0.0,2.405996799468994,0.0,0.0,3.383763074874878,0.0,0.0,0.515886127948761,0.0,0.0,3.0,13.0,3.0,1.0,0.096400000154972,0.1870815902948379,-3.271206855773926
GJQRSVANRABPSC-UHFFFAOYSA-N,GJQRSVANRABPSC,Cc1ccccc1NCN1C(=O)C2CCC(C)(C1=O)C2(C)C,geom_drugs,True,batch7,-6.732630729675293,0.2423268258571624,2.391862154006958,3.326296806335449,1.861883282661438,1.0476845502853394,1.0,1.0,0.7272727489471436,1.0,2.0571813583374023,0.0,0.0,3.047199964523315,0.0,0.0,0.3158439099788666,0.0,0.0,17.0,28.0,4.0,1.0,0.0,0.2775421440601349,-6.732630729675293
GJTBPXUBSCBNNW-UHFFFAOYSA-N,GJTBPXUBSCBNNW,CNC(=O)c1cc(C(=O)c2ccc(F)cc2Cl)c[nH]1,geom_drugs,True,batch7,-7.405427932739258,0.3078491985797882,0.9912830591201782,1.708417296409607,3.4149744510650635,0.8205591440200806,1.0,1.0,0.7894737124443054,1.0,1.7224907875061035,0.0,0.0,4.437053203582764,0.5444360375404358,0.0,0.3430511951446533,0.0,0.0,0.0,18.0,2.0,1.0,0.0163333341479301,0.1783045679330825,-7.405427932739258
GJUGUVNQIHINHW-UHFFFAOYSA-N,GJUGUVNQIHINHW,O=C(Nc1ccccc1)c1cnc2n(c1=O)CCS2,geom_drugs,True,batch7,-6.529984474182129,0.3138367831707001,2.311431884765625,1.867642283439636,1.715335249900818,0.8117562532424927,1.0,0.7198113203048706,0.7368420958518982,1.0,2.02036714553833,0.0,0.0,1.00811505317688,0.8571571111679077,0.0,1.0,0.0,0.0,4.0,13.0,5.0,1.0,0.066500000655651,0.2272804826498031,-6.529984474182129
GJUXIAJLOGPNCR-UHFFFAOYSA-N,GJUXIAJLOGPNCR,Cc1[nH]c2ccccc2c1C(=O)CN1CCC(C)CC1,geom_drugs,True,batch7,-6.695961952209473,0.2746419906616211,0.2032781988382339,1.9301574230194092,3.239438772201538,0.95988529920578,1.0,1.0,0.949999988079071,1.0,1.8389073610305784,0.0,0.0519875921308994,2.0237138271331787,0.3479752540588379,0.0734729543328285,0.4529584050178528,0.0,0.0,12.0,31.0,3.0,2.0,0.0,0.3141486048698425,-6.695961952209473
GKDGDWUNKILCGB-UHFFFAOYSA-N,GKDGDWUNKILCGB,COc1cc2c(cc1OC)C(c1ccc(C)cc1)NC(=O)C2,geom_drugs,True,batch7,-5.848822116851807,0.2462489753961563,4.517667293548584,5.362808704376221,1.7278435230255127,0.9949247241020204,1.0,0.9711086750030518,0.5,1.0,1.9620453119277952,0.0,0.0,5.921408176422119,0.2861218452453613,0.0,0.1885065883398056,0.0,0.0,5.0,19.0,1.0,1.0,0.0,0.1837573498487472,-5.848822116851807
GKDIUTVPBIKIRM-UHFFFAOYSA-N,GKDIUTVPBIKIRM,Cc1cc(C)cc(NC(=O)C2(c3cccs3)CCOCC2)c1,geom_drugs,True,batch7,-4.307114601135254,0.2254635840654373,4.891604423522949,5.868123531341553,2.895874261856079,1.0502939224243164,0.93301922082901,0.8454599976539612,0.4545454680919647,1.0,1.936496615409851,0.0,0.0,5.604145050048828,0.0,0.0,0.2440668195486068,0.0,0.0,3.0,16.0,0.0,1.0,0.0,0.1660905927419662,-4.307114601135254
GKIDOQNVPKGBJM-UHFFFAOYSA-N,GKIDOQNVPKGBJM,O=C(Nc1ncccc1Cl)C1COc2ccccc2O1,geom_drugs,True,batch7,-5.706624984741211,0.2884497046470642,2.9856677055358887,3.8555777072906494,2.259002923965454,0.8525878190994263,1.0,0.8454599976539612,0.6499999761581421,1.0,2.0137038230895996,0.0,0.0,4.451565265655518,0.2372257262468338,0.0,0.4688670933246612,0.0,0.0,3.0,16.0,4.0,3.0,0.006000000052154,0.1508418768644333,-5.706624984741211
GKLDSHJWEFVOCI-UHFFFAOYSA-N,GKLDSHJWEFVOCI,Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1,geom_drugs,True,batch7,-6.723046779632568,0.3553340137004852,2.430821180343628,3.659843921661377,2.6399333477020264,0.7573906779289246,1.0,0.968676507472992,0.7368420958518982,1.0,1.8005030155181885,0.0,0.0,6.027408123016357,0.1227730065584182,0.0,0.4502293765544891,0.0,0.0,3.0,17.0,2.0,2.0,0.1225999966263771,0.1702808588743209,-6.723046779632568
GKPAAJQTFASXRJ-UHFFFAOYSA-O,GKPAAJQTFASXRJ,Cn1cc(C(=O)NC[NH+]2CCCCC2)c2ccccc21,geom_drugs,True,batch7,-5.250559329986572,0.2768379747867584,1.998198628425598,3.379136800765991,2.5983896255493164,0.946752667427063,1.0,1.0,0.75,0.0,2.2113115787506104,0.0,0.028920941054821,0.6802733540534973,0.9735089540481568,0.1414323598146438,1.0,0.0,0.0,7.0,26.0,3.0,3.0,0.0,0.2376275956630706,-5.250559329986572
GKQAXDYFHYRLSD-UHFFFAOYSA-N,GKQAXDYFHYRLSD,O=C(NC(=S)NCc1ccccc1)c1ccccc1,geom_drugs,True,batch7,-4.558834075927734,0.2879852950572967,0.9004582166671753,2.292083263397217,2.9983434677124023,0.8734050393104553,1.0,0.9410965442657472,0.7894737124443054,0.0,2.200660228729248,0.0,0.0,1.0986676216125488,0.7763040065765381,0.0,1.0,0.0,0.0,2.0,16.0,3.0,2.0,0.0,0.2464667558670044,-4.558834075927734
GKVYYJGTKBSWLU-UHFFFAOYSA-N,GKVYYJGTKBSWLU,O=C(CC1CCOCC1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch7,-5.383101940155029,0.2872622609138489,1.9002654552459717,3.2719640731811523,2.887647867202759,0.8749820590019226,1.0,1.0,0.7777777910232544,0.0,2.3047711849212646,0.0,0.0,2.5040194988250732,0.0,0.0,0.6139204502105713,0.0,0.0,10.0,23.0,3.0,2.0,0.0,0.1425026208162307,-5.383101940155029
GLRYEKZAKBJMNV-UHFFFAOYSA-N,GLRYEKZAKBJMNV,CC1(Cc2ccc3c(c2)OCO3)NC(=O)NC1=O,geom_drugs,True,batch7,-6.968243598937988,0.3682219088077545,1.351307392120361,1.547484040260315,2.87437105178833,0.7552114725112915,1.0,1.0,0.8888888955116272,1.0,1.9113458395004272,0.0,0.0247303266078233,4.669073104858398,0.4431056380271911,0.0424180701375007,0.478327065706253,0.0,0.0,8.0,20.0,5.0,3.0,0.2313888818025589,0.1724283248186111,-6.968243598937988
GLSNJLAAGXXXBT-UHFFFAOYSA-N,GLSNJLAAGXXXBT,CC1CCN(CC(=O)NCc2ccccc2)CC1,geom_drugs,True,batch7,-5.8164262771606445,0.3041419684886932,1.1613450050354004,1.3452268838882446,2.7664384841918945,0.9001576900482178,1.0,1.0,0.8888888955116272,0.0,2.3407087326049805,0.0,0.0602928362786769,1.6061586141586304,0.8326716423034668,0.1137833148241043,1.0,0.0,0.0,10.0,26.0,3.0,2.0,0.0,0.1638864874839782,-5.8164262771606445
GLWDVRWHOISKJK-MDWZMJQESA-N,GLWDVRWHOISKJK,Cn1ccc(C(=O)N/N=C/c2ccncc2)n1,geom_drugs,True,batch7,-4.920184135437012,0.3859395086765289,1.3089361190795898,2.376441478729248,3.1595091819763184,0.7318136096000671,1.0,0.7457547783851624,0.7647058963775635,0.0,2.294858455657959,0.0,0.0,1.6301261186599731,0.4381307065486908,0.0,0.7562892436981201,0.0,0.0,3.0,14.0,5.0,0.0,0.1690277755260467,0.1522975713014602,-4.920184135437012
GMBVVHXSKFASRR-UHFFFAOYSA-N,GMBVVHXSKFASRR,NC(=O)CC1Nc2cccc3cccc(c23)NC1=O,geom_drugs,True,batch7,-6.312905311584473,0.298937439918518,3.935509443283081,4.9240007400512695,2.131011486053467,0.8047025203704834,0.9204791188240052,0.520400881767273,0.5789473652839661,1.0,1.717068076133728,0.0,0.0,3.4874095916748047,0.4215691089630127,0.0,0.941478669643402,0.0,0.0,3.0,9.0,5.0,3.0,0.4036666750907898,0.1502609252929687,-6.312905311584473
GMNVFEWSZLMHGA-UHFFFAOYSA-N,GMNVFEWSZLMHGA,COc1cccc(C(=O)NCCC2=CCCCC2)c1,geom_drugs,True,batch7,-5.147043704986572,0.2688776552677154,0.2708285748958587,1.5801129341125488,3.3004310131073,0.9259068369865416,1.0,1.0,0.8421052694320679,0.0,2.1945555210113525,0.0,0.0,2.5068135261535645,0.9622946977615356,0.0,0.7418901920318604,0.0,0.0,11.0,23.0,3.0,1.0,0.0,0.1577217131853103,-5.147043704986572
GMOQZXFQYPFUDV-YBFXNURJSA-N,GMOQZXFQYPFUDV,Oc1ccc2ccccc2c1/C=N/c1nc2c(s1)CCCC2,geom_drugs,True,batch7,-5.659639835357666,0.2489743381738662,3.233076810836792,2.3687384128570557,1.3152416944503784,0.9737347960472108,1.0,0.9232904314994812,0.5454545617103577,1.0,1.7674682140350342,0.0,0.0,3.875470161437988,0.9288934469223022,0.0,1.0,1.0,0.8428386449813843,6.0,18.0,2.0,1.0,0.0,0.0789065510034561,-5.659639835357666
GMVUKSOBWYCISP-UHFFFAOYSA-N,GMVUKSOBWYCISP,O=C1OCc2ccc(NC(=O)C3CCCCC3)cc21,geom_drugs,True,batch7,-5.755852699279785,0.2976686358451843,3.488611936569214,3.6571662425994873,1.4662754535675049,0.8561146855354309,1.0,1.0,0.6315789222717285,0.0,2.1320154666900635,0.0,0.0024724358227103,6.654199123382568,0.5512470006942749,0.0488168969750404,0.6763008236885071,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.1773044019937515,-5.755852699279785
GMZPDTFOQPSUNC-UHFFFAOYSA-O,GMZPDTFOQPSUNC,N=C(c1cccc([N+](=O)[O-])c1)[NH+]1CCCCC1,geom_drugs,True,batch7,-5.745713710784912,0.3550330400466919,3.7792441844940186,3.877231121063232,0.9512551426887512,0.7844587564468384,1.0,0.8754721879959106,0.5882353186607361,0.0,2.1772561073303223,0.0,0.0247453432530164,5.393150329589844,0.1817021965980529,0.1647224277257919,0.8631727695465088,0.0,0.0,4.0,19.0,2.0,0.0,0.0762000009417533,0.111096054315567,-5.745713710784912
GNCUTQRLRAOMGB-UHFFFAOYSA-N,GNCUTQRLRAOMGB,COc1ccccc1CNC(=S)Nc1ccc(F)cc1,geom_drugs,True,batch7,-5.321521759033203,0.2711496651172638,1.591076135635376,2.0362043380737305,3.160095453262329,0.9179641604423524,1.0,1.0,0.75,0.0,2.253913164138794,0.0,0.0,1.914368152618408,0.404852420091629,0.0,1.0,0.0,0.0,8.0,21.0,3.0,3.0,0.0,0.2065778523683548,-5.321521759033203
GNEFHPCNRHACIX-UHFFFAOYSA-N,GNEFHPCNRHACIX,CCc1cc2cc(C(=O)Nc3ccc(F)cc3)sc2s1,geom_drugs,True,batch7,-5.075550556182861,0.2789618372917175,0.8670493960380554,1.541450262069702,3.2225184440612793,0.8948817253112793,1.0,0.9151530861854552,0.699999988079071,0.0,2.346979856491089,0.0,0.0,2.4648008346557617,0.0,0.0,0.73660808801651,0.0,0.0,2.0,15.0,2.0,0.0,0.0,0.1453380137681961,-5.075550556182861
GNPJUCCHELBILV-UHFFFAOYSA-N,GNPJUCCHELBILV,O=c1[nH]c(CN2CCCCC2)nc2c1C1(CCCCC1)Cc1ccccc1-2,geom_drugs,True,batch7,-5.092484951019287,0.2660369277000427,5.407249450683594,6.251572608947754,1.999587893486023,1.2589820623397827,0.9765886664390564,0.8276538848876953,0.3333333432674408,1.0,1.7980716228485107,0.0,0.070837490260601,3.2328357696533203,0.0,0.1417131721973419,1.0,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1733577996492386,-5.092484951019287
GNQDCTJOGTWVHW-UHFFFAOYSA-N,GNQDCTJOGTWVHW,Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCOCC1,geom_drugs,True,batch7,-7.386247158050537,0.2733556926250458,0.6592587828636169,2.211270570755005,3.0338518619537354,0.8838996291160583,1.0,1.0,0.8999999761581421,1.0,1.7050198316574097,0.0,0.0,1.930742859840393,0.3305795788764953,0.0,0.7104701995849609,0.0,0.0,9.0,24.0,5.0,3.0,0.0399999991059303,0.1499150842428207,-7.386247158050537
GNYBZJNZPUVOJU-UHFFFAOYSA-N,GNYBZJNZPUVOJU,Cc1cc(Nc2c(C#N)c(N)nn2C)ccc1F,geom_drugs,True,batch7,-6.009096622467041,0.3368929922580719,2.823355913162231,2.0498132705688477,1.5883694887161257,0.7805877923965454,1.0,0.995836079120636,0.7222222089767456,1.0,1.9417110681533811,0.0,0.0,2.354585647583008,0.9091528654098512,0.0,0.5655477046966553,1.0,0.4002426564693451,6.0,19.0,2.0,1.0,0.1310666650533676,0.1644006520509719,-6.009096622467041
GOCHTKBNTNDSGM-UHFFFAOYSA-N,GOCHTKBNTNDSGM,Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1,geom_drugs,True,batch7,-5.105027198791504,0.3172594010829925,0.3306530117988586,1.678080916404724,3.424849033355713,0.821448028087616,1.0,1.0,0.9411764740943908,0.0,2.3293023109436035,0.0,0.0,2.184710741043091,0.0,0.0,0.8619821071624756,0.0,0.0,4.0,21.0,4.0,1.0,0.0,0.3937176167964935,-5.105027198791504
GODJAZQSSWKXQK-UHFFFAOYSA-N,GODJAZQSSWKXQK,CC(=O)c1c(C)nc(C)nc1NC(=O)C(C)C,geom_drugs,True,batch7,-5.927901268005371,0.3271807730197906,1.3416255712509155,1.3602584600448608,3.065725326538086,0.8069964051246643,1.0,1.0,0.9411764740943908,0.0,2.3139162063598633,0.0,0.0,2.063100814819336,0.9994135499000548,0.0,1.0,0.0,0.0,8.0,22.0,5.0,1.0,0.1991666704416275,0.2085563987493515,-5.927901268005371
GORZEKPNVNJNAZ-UHFFFAOYSA-N,GORZEKPNVNJNAZ,Cc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[nH]1,geom_drugs,True,batch7,-5.369913578033447,0.3485025465488434,2.7893309593200684,3.9827640056610103,2.079772472381592,0.778523325920105,1.0,0.6938678622245789,0.7222222089767456,0.0,2.2531068325042725,0.0,0.0,1.540223479270935,0.5458094477653503,0.0,1.0,0.0,0.0,5.0,12.0,5.0,2.0,0.359499990940094,0.1841426342725753,-5.369913578033447
GOXAQTQDVPHRGW-UHFFFAOYSA-N,GOXAQTQDVPHRGW,COc1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1,geom_drugs,True,batch7,-5.471086025238037,0.341959148645401,3.2057759761810303,4.0604753494262695,2.7695577144622803,0.7776057124137878,0.9709548354148864,0.7716982960700989,0.6111111044883728,0.0,2.2130186557769775,0.0,0.0,4.420642375946045,0.3403811752796173,0.0,0.6901348233222961,0.0,0.0,4.0,15.0,3.0,2.0,0.052700001746416,0.1447631567716598,-5.471086025238037
GPAWWLCINUJYGM-UHFFFAOYSA-N,GPAWWLCINUJYGM,CNC(=O)c1sccc1SCc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,-5.766402721405029,0.2573162317276001,2.082066059112549,3.4262945652008057,2.167979001998902,0.9318135976791382,1.0,1.0,0.6842105388641357,1.0,2.0581700801849365,0.0,0.0,5.491514205932617,0.4431143701076507,0.0,0.6018276810646057,1.0,0.2826557755470276,7.0,17.0,0.0,1.0,0.0,0.1527633070945739,-5.766402721405029
GPGKLDZOHOVEIY-UHFFFAOYSA-N,GPGKLDZOHOVEIY,Nc1cc2c(cc1C(=O)c1ccc(Cl)cc1)OCCO2,geom_drugs,True,batch7,-5.964255332946777,0.2804614305496216,3.7466983795166016,4.751456260681152,2.7163548469543457,0.868157684803009,1.0,0.8195165395736694,0.6499999761581421,1.0,1.753940224647522,0.0,0.0,5.071480751037598,0.3383211195468902,0.0,0.707763135433197,0.0,0.0,3.0,15.0,4.0,3.0,0.0258333329111337,0.1479427814483642,-5.964255332946777
GPHCWIIXKAALBS-UHFFFAOYSA-N,GPHCWIIXKAALBS,COc1cc2c(C(=O)N3CCN(C)CC3)c(C)n(-c3ccccc3)c2cc1Br,geom_drugs,True,batch7,-2.979473829269409,0.2486463189125061,5.851144790649414,6.577382564544678,2.771050214767456,1.3051756620407104,0.9028269052505492,0.753892183303833,0.2857142984867096,0.0,2.2927563190460205,0.0,0.0509697906672954,2.0860230922698975,0.0,0.1390198171138763,1.0,0.0,0.0,1.0,18.0,2.0,2.0,0.0,0.1278233826160431,-2.979473829269409
GPILVEXLISFHOO-UHFFFAOYSA-N,GPILVEXLISFHOO,CCOC(=O)C1=C(C)Nc2ccccc2N=C1N,geom_drugs,True,batch7,-5.795025825500488,0.3044334650039673,3.4999959468841553,4.728623390197754,2.2128610610961914,0.8080573678016663,0.9903261065483092,0.8413913249969482,0.6666666865348816,2.0,1.8202154636383057,0.0,0.0009394134976901,6.676397323608398,0.0870049744844436,0.0385510027408599,0.2020838260650634,0.0,0.0,2.0,14.0,2.0,2.0,0.1114000007510185,0.1972582340240478,-5.795025825500488
GPPSURBBZDMJLN-UHFFFAOYSA-N,GPPSURBBZDMJLN,CC(c1nc2ccccc2c(=O)[nH]1)N1CCOCC1,geom_drugs,True,batch7,-6.425172805786133,0.3488997519016266,1.4523446559906006,1.2177404165267944,2.819197177886963,0.8560000061988831,1.0,1.0,0.7894737124443054,0.0,2.1954479217529297,0.0,0.1161842793226242,2.61725115776062,0.6470977663993835,0.1264790296554565,0.9851743578910828,0.0,0.0,9.0,22.0,4.0,3.0,0.0,0.1157269179821014,-6.425172805786133
GPQPTBDIBGCOCI-UHFFFAOYSA-O,GPQPTBDIBGCOCI,Cc1cc(C)c(C)c(OCC[NH+]2CC(C)OC(C)C2)c1,geom_drugs,True,batch7,-3.8646411895751953,0.2747508585453033,2.9720942974090576,3.534909248352051,1.9072253704071045,1.0408315658569336,1.0,1.0,0.6499999761581421,0.0,2.197903633117676,0.0,0.0490819811820983,4.550955295562744,0.3942605555057525,0.0774600282311439,0.5020574927330017,0.0,0.0,11.0,25.0,2.0,3.0,0.0,0.4878131449222564,-3.8646411895751953
GQFYCCCQLRQDHX-UHFFFAOYSA-O,GQFYCCCQLRQDHX,Clc1ccc(OCC#CC[NH+]2CCCCCC2)cc1,geom_drugs,True,batch7,-4.963234901428223,0.2797603905200958,0.7080489993095398,2.052015542984009,3.3999526500701904,0.9619784951210022,1.0,1.0,0.6842105388641357,0.0,2.4201741218566895,0.0,0.0419649556279182,4.552309036254883,0.0,0.1325774639844894,1.0,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1502948552370071,-4.963234901428223
GQHPQUJGTWIWHZ-UHFFFAOYSA-N,GQHPQUJGTWIWHZ,c1ccc(CNCC2COc3ccccc3O2)cc1,geom_drugs,True,batch7,-6.52207612991333,0.3216431140899658,1.852061152458191,3.216784715652466,2.3049583435058594,0.8685304522514343,1.0,0.9711086750030518,0.6842105388641357,1.0,1.9485589265823364,0.0,0.0919136479496955,4.50531005859375,0.369280070066452,0.1407250612974167,0.9365354776382446,0.0,0.0,4.0,19.0,3.0,3.0,0.0,0.1520577222108841,-6.52207612991333
GQTJSAKJPXYNHI-UHFFFAOYSA-N,GQTJSAKJPXYNHI,CCc1ccc2oc(=O)cc(CN(C)Cc3ccccc3)c2c1,geom_drugs,True,batch7,-4.980802059173584,0.265506386756897,4.277967929840088,4.42937707901001,0.9203978776931764,1.0655196905136108,1.0,1.0,0.47826087474823,0.0,2.1196303367614746,0.0,0.0308581292629241,5.126724720001221,0.4348718523979187,0.0780591666698455,0.4197665750980377,0.0,0.0,6.0,23.0,1.0,0.0,0.0,0.1342947483062744,-4.980802059173584
GQYYBPZGNULJLX-UHFFFAOYSA-O,GQYYBPZGNULJLX,OCCN1CC[NH+](CC#CCn2c3ccccc3c3ccccc32)CC1,geom_drugs,True,batch7,-5.394650936126709,0.2688591778278351,2.6718528270721436,3.86203408241272,2.2335188388824463,1.218064546585083,1.0,0.9751774072647096,0.4230769276618957,1.0,1.8257120847702024,0.0,0.0640400499105453,3.58343505859375,0.1946660280227661,0.1328753381967544,0.4291974604129791,0.0,0.0,9.0,21.0,2.0,2.0,0.0,0.1789800971746444,-5.394650936126709
GRARRFKKPVGCEF-JZJYNLBNSA-N,GRARRFKKPVGCEF,Cc1cccc(NC(=S)N/N=C(\c2ccccc2)C(C)C)c1,geom_drugs,True,batch7,-5.06691312789917,0.2181790471076965,4.45693302154541,5.251884460449219,3.3989017009735107,1.0690752267837524,0.946696639060974,0.7716982960700989,0.4545454680919647,2.0,2.012437343597412,0.0,0.0,5.806975841522217,0.0,0.0,0.5478890538215637,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.2000351995229721,-5.06691312789917
GRCRYNJAJRZGQS-UHFFFAOYSA-O,GRCRYNJAJRZGQS,Cc1ccc(CN2CC[NH+](Cc3ccco3)CC2)cc1,geom_drugs,True,batch7,-5.326720714569092,0.2851102948188782,3.5119998455047607,4.397528171539307,2.227622985839844,0.974709689617157,1.0,1.0,0.6000000238418579,0.0,2.201237201690674,0.0,0.058400671929121,4.061649322509766,0.0,0.1406232565641403,1.0,0.0,0.0,5.0,25.0,1.0,0.0,0.0,0.0910493433475494,-5.326720714569092
GREHRVKMZNBGMN-UHFFFAOYSA-N,GREHRVKMZNBGMN,CC(C)(C)CC(=O)NC(=S)NCc1ccco1,geom_drugs,True,batch7,-3.2732505798339844,0.288512110710144,3.4142417907714844,3.5507490634918213,1.203060507774353,0.8524731397628784,1.0,0.8017104268074036,0.6470588445663452,1.0,2.037832021713257,0.0,0.0,2.8653905391693115,0.0,0.0,0.6370682716369629,0.0,0.0,10.0,18.0,3.0,3.0,0.0,0.4314833879470825,-3.2732505798339844
GRFSYZCLGWVEOX-UHFFFAOYSA-N,GRFSYZCLGWVEOX,O=C(NCc1ccncc1)NC1CCCCC1,geom_drugs,True,batch7,-5.111359596252441,0.3261734843254089,2.088306188583374,3.1871914863586426,2.5951929092407227,0.821992814540863,1.0,0.8973469734191895,0.7647058963775635,0.0,2.20544171333313,0.0,0.0206093825399875,3.5916333198547363,0.0,0.0428299568593502,1.0,0.0,0.0,4.0,18.0,4.0,2.0,0.0,0.1544064432382583,-5.111359596252441
GRTOGORTSDXSFK-UHFFFAOYSA-N,GRTOGORTSDXSFK,COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12,geom_drugs,True,batch7,-5.283112525939941,0.2444563955068588,4.93486213684082,5.298015594482422,0.9778071641921996,1.162207841873169,1.0,0.9192217588424684,0.4230769276618957,1.0,2.05417537689209,0.0,0.0095074148848652,6.11815071105957,0.3686167895793915,0.0799157544970512,0.7370478510856628,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1232073530554771,-5.283112525939941
GRVCDCRRZGTLJJ-UHFFFAOYSA-N,GRVCDCRRZGTLJJ,O=C(CNC1CCCCC1)N1CCc2ccccc2C1,geom_drugs,True,batch7,-7.026635646820068,0.2800737023353576,0.2967956960201263,1.6701616048812866,3.3754770755767822,0.9787813425064088,1.0,1.0,0.8999999761581421,0.0,2.204375982284546,0.0,0.0485014580190181,3.9507710933685303,0.0,0.1116819754242897,0.5206958651542664,0.0,0.0,6.0,30.0,3.0,2.0,0.0,0.1848593056201934,-7.026635646820068
GRWVIWNVRJBQPV-UHFFFAOYSA-N,GRWVIWNVRJBQPV,O=C(C1CC1)N1N=C(c2ccccc2)CC1(O)C(F)(F)C(F)(F)F,geom_drugs,True,batch7,-5.089469909667969,0.2411991953849792,4.318371772766113,4.652073383331299,1.1757330894470217,0.9749963879585266,0.9684513211250304,0.8454599976539612,0.4583333432674408,1.0,2.004060745239258,0.0,0.000663234735839,6.566136360168457,0.3048678934574127,0.0112694157287478,0.6735005974769592,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1540564596652984,-5.089469909667969
GSKJRMGGPNRWRV-UHFFFAOYSA-N,GSKJRMGGPNRWRV,O=C(CCC1CCCCC1)Nc1cccnc1,geom_drugs,True,batch7,-5.386785507202148,0.3070472776889801,2.236726999282837,2.9555461406707764,1.8113410472869873,0.8375914096832275,1.0,1.0,0.7647058963775635,0.0,2.2358510494232178,0.0,0.0,3.8243319988250737,0.0,0.0,0.430719643831253,0.0,0.0,10.0,27.0,2.0,1.0,0.0,0.189257726073265,-5.386785507202148
GSQSVLMVXISTGV-UHFFFAOYSA-N,GSQSVLMVXISTGV,CCOc1ccccc1NC(=O)c1c(Br)cnn1C,geom_drugs,True,batch7,-4.397701740264893,0.2856297492980957,2.761603355407715,3.872288942337036,2.075150489807129,0.8786236643791199,1.0,0.7490277290344238,0.6842105388641357,0.0,2.302544116973877,0.0,0.0,3.117364406585694,0.0,0.0,0.6391344666481018,0.0,0.0,7.0,13.0,5.0,1.0,0.0,0.1807127594947815,-4.397701740264893
GSRUSEGVJQGBQN-UHFFFAOYSA-O,GSRUSEGVJQGBQN,O=C(CSC1=NCC[NH2+]1)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-6.305283069610596,0.2774451375007629,3.8587300777435303,3.8224036693573,0.6526078581809998,0.8690465688705444,0.9333195090293884,0.845880389213562,0.6000000238418579,2.0,1.7521430253982544,0.0,0.0535131320357322,4.7202019691467285,0.5471122860908508,0.0953620225191116,1.0,1.0,0.6973430514335632,8.0,15.0,1.0,1.0,0.0,0.6643497347831726,-6.305283069610596
GTHRGRIGICICHO-UHFFFAOYSA-N,GTHRGRIGICICHO,COc1cccc(C2(O)CCN(C(=O)C(C)C)CC2)c1,geom_drugs,True,batch7,-6.584445476531982,0.2487125843763351,3.2061872482299805,4.4618401527404785,2.3791778087615967,0.9755125641822816,1.0,1.0,0.6000000238418579,1.0,1.758445143699646,0.0,0.0,1.5347745418548584,0.4795955121517181,0.0,0.834753155708313,0.0,0.0,6.0,25.0,2.0,2.0,0.0,0.196291446685791,-6.584445476531982
GTJHWAZGBZAGJZ-UHFFFAOYSA-N,GTJHWAZGBZAGJZ,Cc1cc(Cl)ccc1NC(=S)NCc1ccc(F)cc1,geom_drugs,True,batch7,-5.803797245025635,0.2651884853839874,1.7197555303573608,3.0112898349761963,2.2223236560821533,0.9405878186225892,1.0,1.0,0.75,0.0,2.149461507797241,0.0,0.0,3.295513868331909,0.0,0.0,0.8427330851554871,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1983559280633926,-5.803797245025635
GTKAIZJKINJBJB-UHFFFAOYSA-N,GTKAIZJKINJBJB,COc1ccc(C2CN(C)CC2C(=O)c2ccc(F)cc2)cc1Cl,geom_drugs,True,batch7,-5.082224369049072,0.2079268544912338,4.652663230895996,4.706317901611328,1.0133229494094849,1.1001577377319336,0.8263908624649048,0.7704821825027466,0.4166666567325592,0.0,2.334291696548462,0.0,0.0012414538068696,7.567534923553467,0.3652897179126739,0.14622163772583,0.1021311283111572,0.0,0.0,5.0,14.0,1.0,1.0,0.0,0.2658549845218658,-5.082224369049072
GTVQWDJBNNLEMM-UHFFFAOYSA-N,GTVQWDJBNNLEMM,CCCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch7,-6.062617778778076,0.2414100766181945,3.4750466346740723,4.248517990112305,1.7071205377578735,0.986265242099762,0.9688716530799866,0.8199369311332703,0.5909090638160706,1.0,1.808788776397705,0.0,0.004287808202207,2.2041330337524414,0.0,0.010988624766469,0.5698632597923279,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.2804100513458252,-6.062617778778076
GUAIJALFOBXQRX-UHFFFAOYSA-N,GUAIJALFOBXQRX,Cc1cccc(OCCCc2c(C)n[nH]c2C)c1,geom_drugs,True,batch7,-5.218047142028809,0.2746650278568268,0.7442989945411682,2.4371495246887207,2.9127392768859863,0.8808315396308899,1.0,1.0,0.9444444179534912,1.0,1.8645445108413696,0.0,0.0,4.164539337158203,0.176428809762001,0.0,0.2518839240074157,0.0,0.0,9.0,28.0,3.0,1.0,0.0,0.1913686394691467,-5.218047142028809
GUBKVNXOWWJJLD-UHFFFAOYSA-N,GUBKVNXOWWJJLD,CN1CCN(CC#CCC2(O)c3ccccc3-c3ccccc32)CC1,geom_drugs,True,batch7,-5.2767863273620605,0.2548596262931824,3.17870569229126,2.5472865104675293,2.397631883621216,1.1636415719985962,1.0,1.0,0.5600000023841858,1.0,1.8560575246810913,0.0,0.0326396189630031,4.94026517868042,0.1028467714786529,0.1391851156949997,0.264902651309967,0.0,0.0,8.0,25.0,3.0,2.0,0.0,0.1831121146678924,-5.2767863273620605
GUFRCCFLFXLXAK-UHFFFAOYSA-N,GUFRCCFLFXLXAK,O=S(NCc1ccco1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-5.497783184051514,0.2715293765068054,2.163015127182007,3.5466129779815674,2.4380674362182617,0.9167025089263916,1.0,0.9970521926879884,0.7368420958518982,0.0,2.2059216499328613,0.0,0.0,1.4074259996414185,0.9439426064491272,0.0,1.0,0.0,0.0,9.0,20.0,3.0,1.0,0.0,0.1256855875253677,-5.497783184051514
GUIYHSGMULUPEN-UHFFFAOYSA-N,GUIYHSGMULUPEN,OCCN1CCN(Cc2ccc3ccccc3c2)CC1,geom_drugs,True,batch7,-7.220359802246094,0.3135518133640289,2.267260789871216,2.1445045471191406,3.30759596824646,0.9588817358016968,1.0,1.0,0.6499999761581421,1.0,1.6933224201202393,0.0,0.1380499899387359,3.2795333862304688,0.3272730708122253,0.1382684707641601,0.660597026348114,0.0,0.0,8.0,23.0,1.0,2.0,0.0,0.1402217149734497,-7.220359802246094
GUKJNAXGWLHPAH-UHFFFAOYSA-N,GUKJNAXGWLHPAH,Cc1ccc(NC(=O)N(C2=NCC(C)S2)c2ccccc2)cc1,geom_drugs,True,batch7,-3.19605016708374,0.2651064693927765,4.037355422973633,4.087133407592773,0.96484112739563,1.0587526559829712,1.0,0.7976417541503906,0.47826087474823,0.0,2.2160849571228027,0.0,0.0294325090944767,4.4581074714660645,0.3023949265480041,0.0437201149761676,0.2048221975564956,0.0,0.0,8.0,16.0,3.0,1.0,0.0,0.2014259845018386,-3.19605016708374
GULDKCIYDPMQQB-OUKQBFOZSA-N,GULDKCIYDPMQQB,CC(NC(=O)/C=C/c1ccccc1)c1ccccc1,geom_drugs,True,batch7,-5.594069480895996,0.2318126112222671,4.164799213409424,3.6169490814208984,0.3370219767093658,0.8910394310951233,0.8454599976539612,0.8454599976539612,0.4736842215061188,1.0,2.061436414718628,0.0,0.0,5.070943355560303,0.3421490788459778,0.0,0.8221419453620911,0.0,0.0,8.0,16.0,0.0,1.0,0.0,0.1453203558921814,-5.594069480895996
GUTOSYSYEPKHJA-UHFFFAOYSA-N,GUTOSYSYEPKHJA,Cc1ccc2c(CC(=O)NCc3ccco3)coc2c1C,geom_drugs,True,batch7,-5.009200096130371,0.2653141617774963,3.188164234161377,4.340679168701172,2.5542240142822266,0.940043032169342,1.0,0.9711086750030518,0.6190476417541504,0.0,2.2077372074127197,0.0,0.0,3.0375540256500244,0.5482495427131653,0.0,1.0,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1489593535661697,-5.009200096130371
GVAFEYZTHREACJ-LFIBNONCSA-N,GVAFEYZTHREACJ,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccc1,geom_drugs,True,batch7,-6.092548370361328,0.2549591660499573,3.5356791019439697,4.272899150848389,1.4793199300765991,0.9415913820266724,1.0,0.949233889579773,0.6499999761581421,1.0,1.765738606452942,0.0,0.0,4.60717248916626,0.3081345558166504,0.0,0.7158449292182922,0.0,0.0,6.0,20.0,4.0,0.0,0.0,0.1387222409248352,-6.092548370361328
GVCFPKWXUSEBRD-PKNBQFBNSA-N,GVCFPKWXUSEBRD,C/C(=C\c1ccccc1)C(=O)Nc1ccc(Cl)cn1,geom_drugs,True,batch7,-5.926344394683838,0.2903923392295837,4.43910551071167,4.69181489944458,0.7455486059188843,0.8683010935783386,1.0,0.9711086750030518,0.5789473652839661,0.0,2.120865821838379,0.0,0.0,5.24061918258667,0.2725991308689117,0.0,0.5401691198348999,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.3563890159130096,-5.926344394683838
GVKFCKWGWXJWMN-UHFFFAOYSA-N,GVKFCKWGWXJWMN,S=C(NCCc1ccccc1)Nc1ccccn1,geom_drugs,True,batch7,-5.46800422668457,0.268708199262619,3.9104244709014897,3.8153131008148193,2.463202714920044,0.851584255695343,0.9588425755500792,0.8714034557342529,0.5555555820465088,2.0,1.9415669441223145,0.0,0.0,4.2925567626953125,0.4982756376266479,0.0,0.320687860250473,0.0,0.0,7.0,17.0,1.0,2.0,0.0,0.3134393095970154,-5.46800422668457
GVUCYWVVMBUGNJ-UHFFFAOYSA-N,GVUCYWVVMBUGNJ,O=c1sc(N2CCN(c3ccccc3F)CC2)nc2ccsc12,geom_drugs,True,batch7,-7.134253978729248,0.2601816952228546,2.768869161605835,4.018820285797119,2.837690830230713,1.011469483375549,1.0,1.0,0.6086956262588501,0.0,2.214930534362793,0.0,0.0123022971674799,5.512809753417969,0.0,0.0937100648880004,0.9174213409423828,0.0,0.0,3.0,23.0,2.0,1.0,0.0,0.1275794208049774,-7.134253978729248
GWAQYPSOCLIADJ-UHFFFAOYSA-N,GWAQYPSOCLIADJ,Clc1ccccc1OCCCCN1CCCCC1,geom_drugs,True,batch7,-6.093409538269043,0.2761809527873993,1.434407353401184,2.7711732387542725,3.2420361042022705,0.9309533834457396,1.0,1.0,0.7777777910232544,0.0,2.260922431945801,0.0,0.0192087385803461,5.036835193634033,0.0,0.0893001779913902,0.4250353276729584,0.0,0.0,3.0,26.0,2.0,1.0,0.0,0.1643615365028381,-6.093409538269043
GWUUETPFVSILLU-UHFFFAOYSA-N,GWUUETPFVSILLU,O=C(NNC(=S)Nc1ccccc1)c1ccco1,geom_drugs,True,batch7,-5.012501239776611,0.3050659596920013,4.1031060218811035,3.667637825012207,0.8170803189277649,0.7948960661888123,0.882423460483551,0.6460495591163635,0.5555555820465088,1.0,2.0523874759674072,0.0,0.0188249386847019,5.0973029136657715,0.5873941779136658,0.0462990850210189,0.6057484149932861,0.0,0.0,4.0,12.0,3.0,1.0,0.0630000010132789,0.2563556730747223,-5.012501239776611
GWUZQIJVTPWLKW-UHFFFAOYSA-N,GWUZQIJVTPWLKW,OCCN(Cc1ccccc1)Cc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-6.222933292388916,0.2376282215118408,3.76509428024292,4.885158538818359,2.5355706214904785,0.9908530712127686,0.923710823059082,0.923710823059082,0.5,1.0,1.946719765663147,0.0,0.0222023986279964,2.758763313293457,0.1718421280384063,0.0466195493936538,0.200653463602066,0.0,0.0,3.0,17.0,0.0,0.0,0.0,0.1446588486433029,-6.222933292388916
GWYXDJLFDMQROZ-ZDUSSCGKSA-O,GWYXDJLFDMQROZ,Cc1ccc(C)c(CSc2nnc([C@@H]3CCC[NH2+]3)o2)c1,geom_drugs,True,batch7,-5.72169828414917,0.2751404643058777,0.6818991303443909,1.2247114181518557,2.8743715286254883,0.9668243527412416,1.0,0.8973469734191895,0.699999988079071,2.0,1.808930277824402,0.0,0.0779672190546989,4.903327465057373,0.3566468060016632,0.1610346734523773,1.0,0.0,0.0,5.0,18.0,4.0,1.0,0.0,0.1533960998058319,-5.72169828414917
GXEFGFSHZSHJEM-UHFFFAOYSA-N,GXEFGFSHZSHJEM,CNC(=O)N(O)C1N(c2ccccc2)C(=S)SC1(C)C,geom_drugs,True,batch7,-4.668435573577881,0.1654286235570907,4.862523078918457,5.609982013702393,1.9813928604125977,0.9662795662879944,0.6597269773483276,0.5722878575325012,0.3499999940395355,1.0,1.7736505270004272,0.0,0.0007822479237802,6.826829433441162,0.2379959374666214,0.0419314578175544,0.3885852098464966,0.0,0.0,2.0,9.0,1.0,1.0,0.0,0.1497686952352523,-4.668435573577881
GXMPDQJWFMVRCH-UHFFFAOYSA-N,GXMPDQJWFMVRCH,CCOc1ccccc1NC(=O)CSc1ccccc1,geom_drugs,True,batch7,-5.002108097076416,0.2641255259513855,2.2717862129211426,3.574066400527954,2.690362453460694,0.9453476667404176,1.0,0.94516521692276,0.6499999761581421,0.0,2.2742104530334473,0.0,0.0,3.345837354660034,0.4378316104412079,0.0,0.4619900286197662,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1806065887212753,-5.002108097076416
GXPGVJNNZAKIEM-UHFFFAOYSA-N,GXPGVJNNZAKIEM,CC(C)CC(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch7,-4.438394069671631,0.2248377650976181,3.9334969520568848,4.725564956665039,1.8848655223846436,1.0658351182937622,0.932912290096283,0.7020052075386047,0.449999988079071,1.0,1.8527885675430296,0.0,0.0,3.181814432144165,0.4864788353443146,0.0,0.8172251582145691,0.0,0.0,9.0,16.0,2.0,1.0,0.0,0.1837069541215896,-4.438394069671631
GXQHYNFPABEBQC-UHFFFAOYSA-N,GXQHYNFPABEBQC,O=C(NCCCn1ccnc1)c1cccnc1,geom_drugs,True,batch7,-5.6599345207214355,0.4193160533905029,0.4893484711647033,2.018979787826538,3.063668727874756,0.7692903280258179,1.0,1.0,1.0,0.0,2.2915115356445312,0.0,0.1411713361740112,4.307739734649658,0.628016471862793,0.1918562054634094,1.0,0.0,0.0,5.0,22.0,5.0,1.0,0.0,0.155261293053627,-5.6599345207214355
GXRBANROVUGMTN-UHFFFAOYSA-N,GXRBANROVUGMTN,CCOC(=O)N1CCN(C(=S)NC(C)(C)C)CC1,geom_drugs,True,batch7,-5.348987102508545,0.2649614512920379,3.1407270431518555,3.9768898487091064,1.6902482509613037,0.941247284412384,1.0,0.927359104156494,0.6666666865348816,1.0,2.011228322982788,0.0,0.0220533013343811,1.5151187181472778,0.5240323543548584,0.0448430441319942,0.6826779246330261,0.0,0.0,7.0,21.0,4.0,4.0,0.0,0.1707236021757125,-5.348987102508545
GYEARUVEOORDAZ-UHFFFAOYSA-O,GYEARUVEOORDAZ,c1ccc(CCN(Cc2ccccc2)C2CC[NH+](C3CCCC3)CC2)cc1,geom_drugs,True,batch7,-4.589778900146484,0.2947344779968261,3.77221941947937,4.037765979766846,1.2735607624053955,1.3594552278518677,1.0,1.0,0.4444444477558136,0.0,2.2989494800567627,0.0,0.0994087606668472,2.320996046066284,0.9121344089508056,0.120590716600418,1.0,0.0,0.0,9.0,29.0,2.0,1.0,0.0,0.178705632686615,-4.589778900146484
GYEGBFUEMLBSFM-UHFFFAOYSA-N,GYEGBFUEMLBSFM,Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,geom_drugs,True,batch7,-4.874476432800293,0.2338014245033264,3.8499016761779785,4.91880989074707,3.2814886569976807,0.9739928245544434,0.9150460958480836,0.7716982960700989,0.4761904776096344,1.0,2.071514368057251,0.0,0.0135643705725669,5.818308353424072,0.0,0.1505775600671768,0.3134005963802337,0.0,0.0,6.0,15.0,2.0,1.0,0.0,0.0824277400970459,-4.874476432800293
GYFXMSOQWWOJBU-UHFFFAOYSA-N,GYFXMSOQWWOJBU,CCCN=Cc1sc2ccc(OCC)cc2c1O,geom_drugs,True,batch7,-6.224376678466797,0.2912688851356506,1.0835343599319458,1.222936749458313,2.63196063041687,0.8664945960044861,1.0,1.0,0.8888888955116272,0.0,2.2225167751312256,0.0,0.0,1.363355278968811,0.6329686641693115,0.0,1.0,0.0,0.0,1.0,22.0,3.0,2.0,0.0,0.1134424358606338,-6.224376678466797
GZBOGSVHLNBYHJ-UHFFFAOYSA-N,GZBOGSVHLNBYHJ,COCCNC(=O)c1cc2sc3ccccc3c2s1,geom_drugs,True,batch7,-3.730896234512329,0.2871318459510803,2.729979991912842,1.7796039581298828,1.872456669807434,0.875268816947937,1.0,0.8714034557342529,0.6842105388641357,0.0,2.367689371109009,0.0,0.0,2.770031213760376,0.0,0.0,0.6958219408988953,0.0,0.0,7.0,17.0,3.0,2.0,0.0,0.1474122256040573,-3.730896234512329
GZDDIMUUXLJHOS-UHFFFAOYSA-N,GZDDIMUUXLJHOS,CCOC(=O)c1[nH]c(C)c(C(=O)C(C)C)c1C,geom_drugs,True,batch7,-5.815611362457275,0.314519852399826,2.554623603820801,3.7376279830932617,2.058311700820923,0.8378494381904602,1.0,1.0,0.8235294222831726,0.0,2.226335048675537,0.0,0.0169508960098028,5.210580348968506,0.327901691198349,0.0465687178075313,0.601219117641449,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.3121913969516754,-5.815611362457275
GZENKSODFLBBHQ-UHFFFAOYSA-N,GZENKSODFLBBHQ,CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,geom_drugs,True,batch7,-6.280850410461426,0.2300233393907547,2.5969033241271973,3.3251307010650635,1.7863829135894775,1.238365650177002,1.0,1.0,0.7200000286102295,2.0,1.7438195943832395,0.0,0.0,4.372595310211182,0.373437762260437,0.0,0.7891188859939575,0.0,0.0,13.0,36.0,2.0,1.0,0.0,0.5486007928848267,-6.280850410461426
GZFKDIVFUIWLBN-UHFFFAOYSA-N,GZFKDIVFUIWLBN,CN(C)c1ccc(NC(=O)Cc2ccccc2)c2ccccc12,geom_drugs,True,batch7,-5.332627773284912,0.2522522509098053,3.17490291595459,3.981924057006836,1.8142470121383667,1.04931902885437,1.0,1.0,0.6086956262588501,0.0,2.335596799850464,0.0,0.0,3.0315465927124023,0.0,0.0,0.4527846276760101,0.0,0.0,3.0,20.0,2.0,0.0,0.0,0.1158662736415863,-5.332627773284912
GZGZRNVWFMRFIZ-XFFZJAGNSA-N,GZGZRNVWFMRFIZ,Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)NC1=O,geom_drugs,True,batch7,-5.419096946716309,0.2638725042343139,2.43420934677124,2.127655267715454,2.835315704345703,0.9465233087539672,1.0,1.0,0.6666666865348816,0.0,2.1615946292877197,0.0,0.0,5.788939952850342,0.5325343012809753,0.0,0.0853736102581024,0.0,0.0,3.0,20.0,2.0,0.0,0.0,0.3319771885871887,-5.419096946716309
GZMQYDUZDKZLJL-UHFFFAOYSA-N,GZMQYDUZDKZLJL,CC1CCCN(C(=O)NC(=O)c2ccc(Cl)cc2)C1,geom_drugs,True,batch7,-5.588530540466309,0.2957138419151306,2.6891205310821533,3.4163522720336914,1.9183329343795776,0.9013333320617676,1.0,1.0,0.7368420958518982,0.0,2.3854150772094727,0.0,0.042499516159296,2.924647808074951,0.6036003828048706,0.0433127619326114,0.701317548751831,0.0,0.0,8.0,23.0,4.0,1.0,0.0,0.1418555825948715,-5.588530540466309
GZRASLAFPJVREB-UHFFFAOYSA-N,GZRASLAFPJVREB,Cc1ccc(NC(=O)COc2ccccc2)cc1Cl,geom_drugs,True,batch7,-5.605009078979492,0.2788255214691162,3.2351162433624268,3.87610125541687,1.6623899936676023,0.8715985417366028,1.0,0.8592575192451477,0.5789473652839661,1.0,1.9387257099151611,0.0,0.0,4.756531238555908,0.2592318952083587,0.0,0.5369234681129456,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1358494311571121,-5.605009078979492
GZWJQVNDMKRYTK-UHFFFAOYSA-N,GZWJQVNDMKRYTK,O=C(CC(c1ccccc1)c1ccccc1O)N1CCCC1,geom_drugs,True,batch7,-5.492832183837891,0.2115104496479034,4.330588340759277,4.7919697761535645,1.3157129287719729,1.024315357208252,0.8714034557342529,0.8714034557342529,0.409090906381607,1.0,1.5766499042510986,0.0,0.0,5.658987522125244,0.0,0.0,0.0449120849370956,0.0,0.0,6.0,17.0,0.0,1.0,0.0,0.2101044803857803,-5.492832183837891
HAEKSIYYADPCJA-UHFFFAOYSA-N,HAEKSIYYADPCJA,COc1cccc(NC(=O)Cc2ccc(C)cc2)c1,geom_drugs,True,batch7,-5.647731781005859,0.2748017013072967,2.4718658924102783,2.28552508354187,2.799337863922119,0.8805161118507385,1.0,0.9970521926879884,0.6315789222717285,1.0,1.8628771305084229,0.0,0.0,2.0823628902435303,0.5980995297431946,0.0,0.5970168113708496,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1335522979497909,-5.647731781005859
HAGDFFKYFIGOGU-UHFFFAOYSA-N,HAGDFFKYFIGOGU,NC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1,geom_drugs,True,batch7,-6.747137069702148,0.3633291721343994,1.169148087501526,2.7674505710601807,2.712693929672241,0.7474982142448425,1.0,1.0,0.8235294222831726,1.0,1.9322909116744995,0.0,0.0,4.994645118713379,0.5005446076393127,0.0,0.7119817733764648,0.0,0.0,2.0,21.0,2.0,2.0,0.1329166740179062,0.1330819427967071,-6.747137069702148
HALOVOCCSBRALM-UHFFFAOYSA-O,HALOVOCCSBRALM,CCC[NH+](CCC)CCOc1cc(C)ccc1C(C)C,geom_drugs,True,batch7,-3.4670708179473877,0.267517626285553,1.0407240390777588,2.2716732025146484,3.2761051654815674,1.10422945022583,1.0,1.0,0.75,0.0,2.228780746459961,0.0,0.0373646356165409,4.623926162719727,0.0,0.12405975908041,0.5262727737426758,0.0,0.0,11.0,32.0,2.0,2.0,0.0,0.2902485132217407,-3.4670708179473877
HAMUYFAKQCRBHP-UHFFFAOYSA-N,HAMUYFAKQCRBHP,Cc1cccc(C)c1NC(=S)N(Cc1ccccc1)Cc1cccnc1,geom_drugs,True,batch7,-4.937527179718018,0.2500291466712951,3.2323389053344727,4.190230369567871,1.8808146715164185,1.2304803133010864,1.0,1.0,0.5769230723381042,0.0,2.1704254150390625,0.0,0.0,3.2207863330841064,0.4765865802764892,0.0,0.8017452955245972,0.0,0.0,10.0,24.0,2.0,2.0,0.0,0.5921277403831482,-4.937527179718018
HAOQSAOAFRCBQD-UHFFFAOYSA-N,HAOQSAOAFRCBQD,Cc1cccc(NC(=O)NC2CCCCCCC2)c1,geom_drugs,True,batch7,-5.555974960327148,0.2704460024833679,3.313551187515259,2.032984972000122,0.9405272006988524,0.9533476829528807,1.0,0.7976417541503906,0.5789473652839661,1.0,1.965566873550415,0.0,0.0399343073368072,2.5446903705596924,0.6762836575508118,0.0444601587951183,0.3279604613780975,0.0,0.0,7.0,16.0,3.0,2.0,0.0,0.1449460089206695,-5.555974960327148
HARFBUBNZYYWJO-LURJTMIESA-N,HARFBUBNZYYWJO,C[C@H](Nc1ncnc2sc3c(c12)CCC3)C(=O)O,geom_drugs,True,batch7,-4.064533233642578,0.2902102172374725,4.278642654418945,4.415170192718506,1.2788052558898926,0.8003727793693542,0.8330399990081787,0.5722878575325012,0.5555555820465088,0.0,2.19452166557312,0.0,0.0,4.2357378005981445,0.3478904366493225,0.0,1.0,0.0,0.0,3.0,11.0,4.0,3.0,0.2014666646718979,0.127342402935028,-4.064533233642578
HAUFNTXBRMMGIF-UHFFFAOYSA-N,HAUFNTXBRMMGIF,COc1ccc(NC(=O)CC(C)C)c(OC)c1,geom_drugs,True,batch7,-5.226588726043701,0.2993603050708771,3.3462209701538086,4.153143882751465,1.6673732995986938,0.8325448036193848,0.9968982934951782,0.7976417541503906,0.6470588445663452,1.0,1.733205795288086,0.0,0.0,5.208947658538818,0.3677349388599396,0.0,0.8114764094352722,0.0,0.0,3.0,16.0,3.0,2.0,0.0,0.1340472251176834,-5.226588726043701
HBEPPLPZWCJWJH-UHFFFAOYSA-N,HBEPPLPZWCJWJH,Cc1csc(NC(=S)NC(=O)c2ccccc2)n1,geom_drugs,True,batch7,-4.192854881286621,0.2480936795473098,4.272459983825684,4.191273212432861,1.0609638690948486,0.8242006897926331,0.7705722451210022,0.47258260846138,0.5,1.0,2.0975818634033203,0.0,0.0,5.170984745025635,0.5368955731391907,0.0,0.7934881448745728,0.0,0.0,3.0,9.0,3.0,2.0,0.0,0.1419129520654678,-4.192854881286621
HBHBGIUCCMJFSF-UHFFFAOYSA-N,HBHBGIUCCMJFSF,O=C(NC(=S)NC1CCSC1=O)c1ccccc1F,geom_drugs,True,batch7,-5.527899742126465,0.2898347079753876,2.273681879043579,3.327521324157715,3.1344637870788574,0.8500645160675049,1.0,0.7445386648178101,0.6842105388641357,1.0,2.0438122749328613,0.0,0.0,7.404783725738525,0.0,0.0,0.52375328540802,0.0,0.0,2.0,12.0,3.0,0.0,0.0,0.1231924816966056,-5.527899742126465
HBJJCPJIYQCMTP-UHFFFAOYSA-N,HBJJCPJIYQCMTP,CN(C)C(=O)c1cc(C(=O)c2ccccc2F)c[nH]1,geom_drugs,True,batch7,-7.088250637054443,0.3035586178302765,1.369192600250244,1.2481540441513062,2.9234983921051025,0.8271254301071167,1.0,1.0,0.7894737124443054,1.0,2.003016948699951,0.0,0.0,3.965416669845581,0.7274647355079651,0.0,0.2784688472747803,1.0,0.3364270031452179,4.0,19.0,2.0,2.0,0.0,0.1736421287059784,-7.088250637054443
HBMDVBUCKJGLSI-UHFFFAOYSA-N,HBMDVBUCKJGLSI,COc1cccc(NC(=O)c2csc3c2CCCC3)c1,geom_drugs,True,batch7,-5.209385395050049,0.2512120902538299,3.780348539352417,3.059373140335083,0.3880485892295837,0.927397847175598,0.9709548354148864,0.7716982960700989,0.550000011920929,1.0,1.8158029317855835,0.0,0.0,4.4144463539123535,0.417906790971756,0.0,0.2416854500770568,0.0,0.0,11.0,15.0,3.0,2.0,0.0,0.1401146501302719,-5.209385395050049
HBSBPHPQSGPPRW-UHFFFAOYSA-N,HBSBPHPQSGPPRW,Cc1ccc(C2CC(=O)C=C(NCc3ccccc3)C2)cc1,geom_drugs,True,batch7,-6.601447105407715,0.2331357151269912,3.416541337966919,4.557703018188477,2.2860043048858643,1.0324300527572632,1.0,1.0,0.5909090638160706,2.0,1.7967333793640137,0.0,0.0,4.760251522064209,0.5239450335502625,0.0,1.0,0.0,0.0,5.0,23.0,0.0,2.0,0.0,0.1464139819145202,-6.601447105407715
HBTGOSIMNDYJOC-UHFFFAOYSA-N,HBTGOSIMNDYJOC,CCOc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2,geom_drugs,True,batch7,-5.200192451477051,0.2374888211488723,4.098353385925293,3.439463376998902,2.262131929397583,0.9545519948005676,0.9409895539283752,0.8235852122306824,0.4761904776096344,1.0,1.811645269393921,0.0,0.0,3.888887643814087,0.7801777124404907,0.0,0.659785807132721,0.0,0.0,6.0,17.0,2.0,2.0,0.0,0.2906025946140289,-5.200192451477051
HBWSJIDIFKREEZ-FOCLMDBBSA-N,HBWSJIDIFKREEZ,CN(C)C(C)(C)/C=C/C(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,-5.368823051452637,0.2462618350982666,4.437535762786865,4.4657883644104,0.9906439185142516,1.0925878286361694,0.8535504341125488,0.7716982960700989,0.409090906381607,2.0,1.79830002784729,0.0,0.1154748871922493,3.7927610874176025,0.8398686051368713,0.1260772049427032,1.0,1.0,0.3857444226741791,10.0,14.0,1.0,1.0,0.0,0.1470534950494766,-5.368823051452637
HCFDWZZGGLSKEP-UHFFFAOYSA-N,HCFDWZZGGLSKEP,CN(C)CCOC(C)(c1ccccc1)c1ccccn1,geom_drugs,True,batch7,-4.07031774520874,0.256787896156311,3.930550336837769,3.379361391067505,1.4790239334106443,0.9810752868652344,0.927312195301056,0.8714034557342529,0.5,0.0,2.148362159729004,0.0,0.0378337167203426,5.378137588500977,0.5117663145065308,0.1238748207688331,0.5201698541641235,0.0,0.0,10.0,17.0,1.0,2.0,0.0,0.1418558359146118,-4.07031774520874
HCFXEEFZMGPVPC-UHFFFAOYSA-N,HCFXEEFZMGPVPC,CC1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1,geom_drugs,True,batch7,-5.805529594421387,0.2692404389381408,0.5617713332176208,1.9967846870422363,3.356128215789795,1.0073405504226685,1.0,1.0,0.7272727489471436,0.0,2.2519593238830566,0.0,0.0316273011267185,3.2378835678100586,0.0,0.0632773041725158,0.0534462668001651,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.180302232503891,-5.805529594421387
HCGFCVYNUZHUCW-UHFFFAOYSA-N,HCGFCVYNUZHUCW,CN1CCN(C(=S)c2cn(Cc3ccc(Br)cc3)c3ccccc23)CC1,geom_drugs,True,batch7,-3.260232925415039,0.2594193816184997,5.257927894592285,5.761012077331543,3.400002956390381,1.2491183280944824,0.9644426703453064,0.7279486656188965,0.3461538553237915,0.0,2.4369924068450928,0.0,0.0406479239463806,0.9872751235961914,0.9973326921463012,0.1382392048835754,1.0,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.298161894083023,-3.260232925415039
HCGKJPBXIBFKDR-UHFFFAOYSA-N,HCGKJPBXIBFKDR,COc1ccccc1NS(=O)(=O)c1cc(C)ccc1C,geom_drugs,True,batch7,-3.9142889976501465,0.21608467400074,5.120814800262451,4.833932876586914,0.4623830318450928,0.9343655705451964,0.7976417541503906,0.7976417541503906,0.4000000059604645,0.0,2.238865613937378,0.0,0.0,5.97149133682251,0.1866820007562637,0.0,0.6959590315818787,0.0,0.0,4.0,16.0,0.0,0.0,0.0,0.1615250408649444,-3.9142889976501465
HCGQFOIYNNZADP-UHFFFAOYSA-N,HCGQFOIYNNZADP,CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(Cl)c1,geom_drugs,True,batch7,-3.5547304153442383,0.1816359609365463,5.516567707061768,6.025639533996582,1.6420133113861084,1.109906792640686,0.7213426828384399,0.65984708070755,0.3199999928474426,0.0,2.1677536964416504,0.0,0.0015138417948037,6.4476752281188965,0.1367904096841812,0.0422940514981746,0.5499063730239868,0.0,0.0,4.0,12.0,1.0,0.0,0.0,0.1554377526044845,-3.5547304153442383
HCHIBSZBHRTYPN-UHFFFAOYSA-N,HCHIBSZBHRTYPN,Cc1cccc(N2CCN(C(=O)N3CCOCC3)CC2)c1C,geom_drugs,True,batch7,-5.781820774078369,0.2782647311687469,2.1467134952545166,3.4620776176452637,2.267812967300415,1.0557419061660769,1.0,1.0,0.7272727489471436,0.0,2.2556934356689453,0.0,0.0584120601415634,3.061599016189575,0.5413435101509094,0.0586924478411674,1.0,0.0,0.0,7.0,27.0,5.0,3.0,0.0,0.1405985057353973,-5.781820774078369
HCIJFQGJVAFWCF-UHFFFAOYSA-N,HCIJFQGJVAFWCF,FC(F)(F)c1nnc(N2CCN(c3ccccn3)CC2)s1,geom_drugs,True,batch7,-5.594806671142578,0.2847576141357422,0.5358822345733643,1.9319565296173096,3.3023898601531982,0.8878566026687622,1.0,0.8973469734191895,0.7142857313156128,1.0,2.024885416030884,0.0,0.0289721619337797,3.752913475036621,0.0,0.0625465437769889,0.9975711107254028,0.0,0.0,10.0,18.0,5.0,1.0,0.0,0.1123092919588089,-5.594806671142578
HCIRUFZBKBFVBR-UHFFFAOYSA-N,HCIRUFZBKBFVBR,CCOC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,geom_drugs,True,batch7,-6.296905994415283,0.2879973351955414,2.3392066955566406,3.164234399795532,2.003159999847412,0.9446594715118408,1.0,1.0,0.75,0.0,2.2846975326538086,0.0,0.0527154989540576,4.571987152099609,0.3197437822818756,0.08439402282238,0.7607298493385315,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.2673203349113464,-6.296905994415283
HCJQIHLUYFINSN-UHFFFAOYSA-N,HCJQIHLUYFINSN,CC(C)C(=O)Nc1c(-c2cccc(Cl)c2)c(=O)c2ccccc2n1C,geom_drugs,True,batch7,-4.301027774810791,0.1712363958358764,5.1389899253845215,5.693330764770508,1.2870475053787231,1.135340452194214,0.7635740637779236,0.7076653242111206,0.3600000143051147,2.0,1.9746330976486208,0.0,0.0,6.7304863929748535,0.2858876883983612,0.0,0.8024753928184509,0.0,0.0,2.0,12.0,1.0,0.0,0.0,0.2089979350566864,-4.301027774810791
HCNLDLXAIBSIPG-UHFFFAOYSA-N,HCNLDLXAIBSIPG,CCN(CC)CCOc1cccc(C(C)C)c1,geom_drugs,True,batch7,-5.619020938873291,0.3261131942272186,0.6875629425048828,1.4521278142929075,2.971808671951294,0.9161290526390076,1.0,1.0,0.8823529481887817,0.0,2.228494882583618,0.0,0.1209099665284156,3.130425453186035,0.8956453204154968,0.1210563704371452,0.7686572074890137,1.0,0.2785411477088928,11.0,29.0,2.0,2.0,0.0,0.1270083785057068,-5.619020938873291
HCTSTJCPGHCNRB-CQSZACIVSA-N,HCTSTJCPGHCNRB,CC(C)(C)CN1CCNC[C@H]1Cc1ccc(O)cc1,geom_drugs,True,batch7,-6.461205959320068,0.2858513295650482,3.065204620361328,2.2711985111236572,2.131570339202881,0.9832831621170044,1.0,0.8973469734191895,0.5789473652839661,2.0,1.9577860832214355,0.0,0.1071304604411125,4.341238498687744,0.7223491072654724,0.148361787199974,0.8516768217086792,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.1565014123916626,-6.461205959320068
HDBFUVPDFQLTGX-UHFFFAOYSA-N,HDBFUVPDFQLTGX,Cc1ccc(NC(=O)Nc2cccc(C)n2)c(C)c1,geom_drugs,True,batch7,-5.429671764373779,0.2868262231349945,2.6348531246185303,3.6912457942962646,2.474518299102783,0.8727455139160156,1.0,0.8973469734191895,0.6315789222717285,1.0,1.9320460557937624,0.0,0.0189681351184844,3.894101142883301,0.0,0.0427920259535312,0.4652108550071716,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.1356094628572464,-5.429671764373779
HDBLJWPNSZISRV-CXUHLZMHSA-N,HDBLJWPNSZISRV,O=C(N/N=C/c1ccncc1)c1ccc(Cl)cc1,geom_drugs,True,batch7,-5.5888471603393555,0.3375536501407623,1.8122268915176392,2.9082601070404053,3.152863025665283,0.7928028702735901,1.0,0.8195165395736694,0.7222222089767456,0.0,2.206341028213501,0.0,0.0,3.707627773284912,0.0,0.0,0.7017816305160522,0.0,0.0,1.0,14.0,4.0,0.0,0.0,0.2527931928634643,-5.5888471603393555
HDLBRGJLRFUULU-UHFFFAOYSA-N,HDLBRGJLRFUULU,Cc1cccc(Cl)c1OCCCCn1ccnc1,geom_drugs,True,batch7,-5.473975658416748,0.3150936067104339,1.8113899230957031,3.279789686203003,2.328061580657959,0.8772186636924744,1.0,1.0,0.7777777910232544,0.0,2.2468860149383545,0.0,0.0640891566872596,5.294400215148926,0.5746259689331055,0.1918863207101822,1.0,0.0,0.0,4.0,24.0,2.0,1.0,0.0,0.200280949473381,-5.473975658416748
HDMCYNMZRABKGL-UHFFFAOYSA-N,HDMCYNMZRABKGL,CCOC(=O)CCc1nc2ccccc2[nH]c1=O,geom_drugs,True,batch7,-6.126347064971924,0.3365926146507263,1.030219316482544,2.501039743423462,3.209951162338257,0.8010609149932861,1.0,1.0,0.8888888955116272,1.0,1.933656096458435,0.0,0.0336532071232795,2.12235164642334,0.3693289756774902,0.0449899770319461,1.0,0.0,0.0,7.0,19.0,5.0,2.0,0.2008333355188369,0.1488346010446548,-6.126347064971924
HDQZFQMIWBRBAI-UHFFFAOYSA-N,HDQZFQMIWBRBAI,C=C(C)CSc1nc(N)c2c3c(sc2n1)CCC3,geom_drugs,True,batch7,-5.203727722167969,0.2778771519660949,3.641815900802612,4.03426456451416,1.4166507720947266,0.864372730255127,0.9822487831115724,0.7716982960700989,0.6111111044883728,1.0,1.7166279554367063,0.0,0.0,3.726530075073242,0.0,0.0,0.1249217167496681,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1514403074979782,-5.203727722167969
HDRDCAGCFHNMPF-UHFFFAOYSA-N,HDRDCAGCFHNMPF,Cc1cc(C(=O)NN=C2CCCCCC2)c(C)o1,geom_drugs,True,batch7,-4.930078029632568,0.2885975241661072,3.3030176162719727,4.072695732116699,2.0261716842651367,0.8720860481262207,1.0,0.9014156460762024,0.6111111044883728,0.0,2.533388376235962,0.0,0.0,4.5029449462890625,0.4181703627109527,0.0,0.6189307570457458,0.0,0.0,8.0,20.0,3.0,0.0,0.0,0.1285816431045532,-4.930078029632568
HDYJHMYOCQATSE-SOFGYWHQSA-N,HDYJHMYOCQATSE,CCSC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2Cl)N1,geom_drugs,True,batch7,-6.14045524597168,0.2418771237134933,2.53977108001709,3.564093828201294,2.5531821250915527,1.0583512783050537,1.0,1.0,0.6666666865348816,1.0,1.9681336879730225,0.0,0.0,5.378364562988281,0.0,0.0,0.8412759304046631,0.0,0.0,2.0,18.0,1.0,1.0,0.0,0.1521773934364318,-6.14045524597168
HEHOHKSRKWTFFB-VOTSOKGWSA-N,HEHOHKSRKWTFFB,Cn1c(Cl)cnc1/C=C/C(=O)c1ccc(O)cc1,geom_drugs,True,batch7,-6.1224870681762695,0.3207196891307831,1.3198392391204834,1.2154406309127808,2.909409761428833,0.8020645380020142,1.0,1.0,0.7777777910232544,1.0,1.9563851356506348,0.0,0.0,5.626794338226318,0.0,0.0,0.4631496369838714,0.0,0.0,1.0,19.0,3.0,1.0,0.0,0.1952867954969406,-6.1224870681762695
HEKAITZWDBKQAY-ZROIWOOFSA-N,HEKAITZWDBKQAY,Cc1ccsc1/C=C(/C#N)C(=O)NCc1ccccc1,geom_drugs,True,batch7,-5.21040678024292,0.270173579454422,3.466926097869873,4.697715759277344,2.077160358428955,0.9212903380393982,1.0,0.9192217588424684,0.6499999761581421,0.0,2.1817257404327393,0.0,0.0,4.070315837860107,0.3019849359989166,0.0,1.0,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1942653954029083,-5.21040678024292
HELDISAOGBUALR-UHFFFAOYSA-N,HELDISAOGBUALR,CC(C(=O)NC1CCCC1)N1C(=O)c2cccc3cccc1c23,geom_drugs,True,batch7,-4.9955010414123535,0.2532820403575897,4.135195255279541,5.313817977905273,2.70702600479126,1.0300501585006714,1.0,0.949233889579773,0.5652173757553101,0.0,2.170006275177002,0.0,0.0,5.735371112823486,0.0914457365870475,0.0,0.621322512626648,0.0,0.0,8.0,20.0,4.0,1.0,0.0,0.1557249426841735,-4.9955010414123535
HENWYWSAKFBRCR-UHFFFAOYSA-N,HENWYWSAKFBRCR,CC(=O)Nc1sc2c(c1C(c1ccccc1)N1CCOCC1)CCCC2,geom_drugs,True,batch7,-4.4595723152160645,0.1645082682371139,5.302063465118408,5.504097938537598,1.2257832288742063,1.237190008163452,0.6979365348815918,0.6979365348815918,0.2692307829856872,1.0,2.0784378051757812,0.0,0.0,8.142145156860352,0.0,0.0,0.4185929596424103,0.0,0.0,5.0,12.0,0.0,0.0,0.0,0.1903940290212631,-4.4595723152160645
HEOGZKBNIPGZAD-UHFFFAOYSA-N,HEOGZKBNIPGZAD,Cc1ccc(C)c(NC2=C(Cl)C(=O)OC2OC(C)C)c1,geom_drugs,True,batch7,-5.200616836547852,0.2679281234741211,1.760054111480713,2.999802350997925,3.0354840755462646,0.953806459903717,1.0,1.0,0.8500000238418579,0.0,2.3061156272888184,0.0,0.0123160006478428,4.80411434173584,0.2585819661617279,0.0468683205544948,0.7768146991729736,0.0,0.0,4.0,22.0,4.0,2.0,0.0,0.1717430651187896,-5.200616836547852
HEPYZBYATIMPNQ-UHFFFAOYSA-O,HEPYZBYATIMPNQ,Cc1cc(Cl)c(OCCCC[NH2+]C(C)(C)C)c(Br)c1,geom_drugs,True,batch7,-5.637838363647461,0.2691575288772583,1.90680193901062,1.8135534524917605,1.9924074411392212,1.051584243774414,1.0,1.0,0.6842105388641357,1.0,1.9715793132781985,0.0,0.0600114315748214,4.748111248016357,0.4444997012615204,0.1092563793063163,0.7479367852210999,0.0,0.0,5.0,22.0,1.0,2.0,0.0,0.1192126125097274,-5.637838363647461
HFCJLKZGRPUKMW-OQLLNIDSSA-N,HFCJLKZGRPUKMW,Cc1ccsc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,geom_drugs,True,batch7,-4.688595771789551,0.2491945624351501,3.654766082763672,4.737601280212402,1.895822525024414,0.9722723960876464,1.0,0.8754721879959106,0.6000000238418579,1.0,1.8800677061080933,0.0,0.0,4.817045211791992,0.2978124916553497,0.0,0.7811287045478821,0.0,0.0,5.0,19.0,4.0,0.0,0.0,0.1456208527088165,-4.688595771789551
HFJRNHRFBQVZNX-UHFFFAOYSA-N,HFJRNHRFBQVZNX,COc1ccccc1CN1C(=S)SC(C)(C)C1NO,geom_drugs,True,batch7,-4.865195274353027,0.2236299812793731,4.9720869064331055,4.813868522644043,0.3300252258777618,0.9470680952072144,0.8794939517974854,0.8235852122306824,0.4736842215061188,1.0,2.033562660217285,0.0,0.0,5.312971591949463,0.5925711393356323,0.0,1.0,1.0,0.6930832862854004,7.0,16.0,1.0,3.0,0.0,0.2686026096343994,-4.865195274353027
HFMWTCUMCWUXMW-MHWRWJLKSA-N,HFMWTCUMCWUXMW,O=C(Nc1ccccc1)O/N=C/c1ccccc1Cl,geom_drugs,True,batch7,-5.290033340454102,0.3010793626308441,2.306474208831787,3.324042320251465,2.391260862350464,0.8417204022407532,1.0,0.8073705434799194,0.6842105388641357,1.0,1.921850085258484,0.0,0.0144148040562868,4.530858516693115,0.2017120867967605,0.044889286160469,1.0,0.0,0.0,2.0,14.0,4.0,0.0,0.0,0.273939847946167,-5.290033340454102
HFOYLHJEUBNVOH-UHFFFAOYSA-N,HFOYLHJEUBNVOH,CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCCCC2)cc1,geom_drugs,True,batch7,-5.640670299530029,0.2405015528202057,4.1164751052856445,3.972954034805298,1.3345685005187988,1.1191110610961914,1.0,1.0,0.5909090638160706,1.0,2.0374646186828613,0.0,0.0,4.546727657318115,0.4126664996147156,0.0,0.7390037178993225,0.0,0.0,11.0,23.0,2.0,1.0,0.0,0.1422436386346817,-5.640670299530029
HGBUQGRABBQXNZ-UHFFFAOYSA-N,HGBUQGRABBQXNZ,CC(NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1,geom_drugs,True,batch7,-6.82249641418457,0.2430604845285415,3.406038761138916,3.4702537059783936,1.1292132139205933,1.0336917638778689,1.0,1.0,0.6363636255264282,1.0,2.018059730529785,0.0,0.0,4.189868927001953,0.263796329498291,0.0,0.8532292246818542,0.0,0.0,14.0,27.0,2.0,1.0,0.0,0.1531837731599807,-6.82249641418457
HGDVAXSIRLADHC-ZROIWOOFSA-N,HGDVAXSIRLADHC,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1-c1ccccc1,geom_drugs,True,batch7,-5.009232521057129,0.244849681854248,3.5011165142059326,4.8207879066467285,2.215106248855591,0.9659067988395692,0.9385724067687988,0.6201061010360718,0.523809552192688,0.0,2.20780611038208,0.0,0.0,1.3444093465805054,0.6682934165000916,0.0,1.0,1.0,0.3129803836345672,4.0,11.0,2.0,1.0,0.0,0.228584736585617,-5.009232521057129
HGEPXNZMANZDQA-UHFFFAOYSA-N,HGEPXNZMANZDQA,Cc1cccc(NC(=S)NC(=O)c2ccco2)n1,geom_drugs,True,batch7,-4.5232086181640625,0.3946931958198547,1.6016556024551392,1.622021198272705,2.257495641708374,0.7915985584259033,1.0,0.7416861057281494,0.8333333134651184,1.0,2.07834529876709,0.0,0.1471870988607406,3.794690608978271,0.3678558468818664,0.1607931554317474,0.0659815073013305,0.0,0.0,4.0,12.0,5.0,2.0,0.1193333342671394,0.0675615668296814,-4.5232086181640625
HGGSUTCZSZMTLJ-UHFFFAOYSA-N,HGGSUTCZSZMTLJ,Cc1cc(C)c(C)c(OCCN2CCOCC2)c1,geom_drugs,True,batch7,-4.366528034210205,0.2679493129253387,2.621189832687378,3.502315044403076,2.6157748699188232,0.909992814064026,1.0,1.0,0.6666666865348816,1.0,1.8269349336624143,0.0,0.0095804156735539,5.887631893157959,0.2290645986795425,0.1165953204035759,0.618614673614502,0.0,0.0,8.0,26.0,1.0,2.0,0.0,0.1723682135343551,-4.366528034210205
HHFVGOVEMSNABU-UHFFFAOYSA-N,HHFVGOVEMSNABU,O=C(C1CC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch7,-6.26596736907959,0.2595528364181518,2.578782081604004,2.0430657863616943,2.075751781463623,1.0074552297592163,1.0,1.0,0.6363636255264282,0.0,2.4737002849578857,0.0,0.010122382082045,6.5433855056762695,0.5124518275260925,0.1655553132295608,0.0709576159715652,0.0,0.0,8.0,25.0,3.0,2.0,0.0,0.1325011551380157,-6.26596736907959
HHJOZIVAQZCNCZ-UHFFFAOYSA-N,HHJOZIVAQZCNCZ,O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NCc1ccccc1,geom_drugs,True,batch7,-5.398726463317871,0.2585194408893585,3.6689629554748535,4.9969024658203125,2.3709189891815186,0.9768602252006532,1.0,0.8714034557342529,0.52173912525177,0.0,2.297053098678589,0.0,2.16244075090799e-06,8.835478782653809,0.0,0.0121373264119029,0.4091804623603821,0.0,0.0,5.0,17.0,3.0,0.0,0.0,0.1658546179533004,-5.398726463317871
HHQAKJWUVQMZCH-UHFFFAOYSA-N,HHQAKJWUVQMZCH,S=C1NCN(Cc2ccccc2)CN1C1CCCCC1,geom_drugs,True,batch7,-6.003727436065674,0.2461769878864288,3.228764295578003,4.327420711517334,2.387165069580078,0.99558424949646,1.0,1.0,0.6499999761581421,1.0,1.820243239402771,0.0,0.0,5.610912322998047,0.1756701618432998,0.0,0.75197434425354,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.1721740514039993,-6.003727436065674
HHUBIQGOFQFVIN-UHFFFAOYSA-N,HHUBIQGOFQFVIN,Cc1ccc(NNC(=O)CCc2ccccc2)c(C)c1,geom_drugs,True,batch7,-5.464261531829834,0.2518538534641266,2.347989797592163,3.7993226051330566,2.4162328243255615,0.9565877914428712,1.0,0.9711086750030518,0.6499999761581421,1.0,1.975575804710388,0.0,0.0,4.086111068725586,0.0,0.0,0.373526930809021,0.0,0.0,7.0,19.0,3.0,0.0,0.0,0.1747342646121978,-5.464261531829834
HHWJCZUSAKPIJI-UHFFFAOYSA-N,HHWJCZUSAKPIJI,COc1ccc(-c2[nH]ncc2CN2CCCO2)cc1F,geom_drugs,True,batch7,-5.694118976593018,0.2839874923229217,2.3145158290863037,3.561546564102173,2.6632115840911865,0.882408618927002,1.0,1.0,0.75,0.0,2.2535412311553955,0.0,0.0,3.823838233947754,0.4086874127388,0.0,1.0,0.0,0.0,11.0,22.0,4.0,0.0,0.0,0.1079184189438819,-5.694118976593018
HIESPBRCXZAFNZ-UHFFFAOYSA-N,HIESPBRCXZAFNZ,CC1CN(C(=S)NC(=O)c2ccc(Cl)cc2)CC(C)O1,geom_drugs,True,batch7,-3.907752990722656,0.2599057555198669,4.6123833656311035,5.88556432723999,2.6215763092041016,0.9677419066429138,1.0,0.8276538848876953,0.5,0.0,2.1283740997314453,0.0,0.0,7.510064601898193,0.0,0.0,0.4025262296199798,0.0,0.0,9.0,19.0,2.0,1.0,0.0,0.1459985822439193,-3.907752990722656
HIRJGPZTWUBXDB-UHFFFAOYSA-N,HIRJGPZTWUBXDB,CC(C)CC(C)c1cc(N)nc2nc3ccccc3n12,geom_drugs,True,batch7,-4.553628444671631,0.2609139680862427,3.808125495910645,4.740451335906982,1.8431230783462524,0.9354838728904724,0.9780600070953368,0.7935730814933777,0.6000000238418579,0.0,2.2370927333831787,0.0,0.0,4.512053966522217,0.2341202050447464,0.0,0.8778332471847534,0.0,0.0,2.0,13.0,3.0,0.0,0.0,0.1732563078403473,-4.553628444671631
HISIBKDWWABLJR-UHFFFAOYSA-N,HISIBKDWWABLJR,COc1cccc(C(C)NC(=O)C2CCCO2)c1,geom_drugs,True,batch7,-5.62239933013916,0.2848745882511139,3.558924674987793,3.0507707595825195,0.7355929017066956,0.859326183795929,1.0,0.8973469734191895,0.6111111044883728,1.0,2.0203142166137695,0.0,0.0,4.814042568206787,0.56065434217453,0.0,0.5367183089256287,0.0,0.0,9.0,18.0,2.0,3.0,0.0,0.1362239569425583,-5.62239933013916
HIWHVMYWSFSWTA-UHFFFAOYSA-N,HIWHVMYWSFSWTA,CC(C)CC(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,geom_drugs,True,batch7,-4.781805515289307,0.2552550435066223,3.454835891723633,2.476454019546509,1.051166296005249,1.0046738386154177,1.0,0.9508854150772096,0.6000000238418579,0.0,2.225954532623291,0.0,0.0,2.8296661376953125,0.6704050302505493,0.0,0.8302803635597229,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.7981027364730835,-4.781805515289307
HJDTYUCWQICDMF-KEKZHRQWSA-N,HJDTYUCWQICDMF,C=CCNC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,geom_drugs,True,batch7,-4.056760787963867,0.2591510117053985,4.532395839691162,4.598033905029297,0.6383593678474426,0.9725591540336608,1.0,0.7498234510421753,0.523809552192688,0.0,2.2979955673217773,0.0,0.0,6.597830295562744,0.1462016552686691,0.0,0.1081143990159034,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.1868273466825485,-4.056760787963867
HJMQDJPMQIHLPB-UHFFFAOYSA-N,HJMQDJPMQIHLPB,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,geom_drugs,True,batch7,-6.118618965148926,0.3384861648082733,1.6884762048721311,3.132620334625244,2.669177770614624,0.7786666750907898,1.0,0.86733478307724,0.7368420958518982,1.0,1.9635437726974487,0.0,0.0002125198079738,6.819904327392578,0.0636907592415809,0.0056249215267598,0.6134500503540039,1.0,0.4820185601711273,6.0,14.0,4.0,1.0,0.0561333335936069,0.5246300101280212,-6.118618965148926
HJSWDPMDSPLRJI-JLHYYAGUSA-N,HJSWDPMDSPLRJI,O/N=C(\Cc1cscn1)c1ccc(O)cc1O,geom_drugs,True,batch7,-6.205784320831299,0.4362324476242065,1.7171921730041504,1.4906420707702637,2.9675536155700684,0.7416487336158752,1.0,0.8932783007621765,0.8235294222831726,2.0,1.669265627861023,0.0,0.173732578754425,3.6509623527526855,0.6814664602279663,0.182793840765953,0.393316239118576,0.0,0.0,9.0,15.0,4.0,3.0,0.3458666801452636,0.260730117559433,-6.205784320831299
HKAPEJUHOSORBY-UHFFFAOYSA-N,HKAPEJUHOSORBY,Cc1ccccc1NC(=O)C1C2CCCC1C2c1ccccc1,geom_drugs,True,batch7,-5.346588611602783,0.2510913014411926,2.958127498626709,4.09929084777832,3.0261104106903076,1.0842437744140625,1.0,1.0,0.695652186870575,0.0,2.1852834224700928,0.0,0.0,3.05328369140625,0.0,0.0,0.6958953738212585,0.0,0.0,5.0,26.0,2.0,1.0,0.0,0.1402940452098846,-5.346588611602783
HKGJEZIGDHFJFL-UHFFFAOYSA-N,HKGJEZIGDHFJFL,CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1,geom_drugs,True,batch7,-4.66045618057251,0.2507920265197754,4.601487636566162,5.427711486816406,1.9939632415771484,1.090580701828003,1.0,0.8714034557342529,0.5,1.0,1.7747397422790527,0.0,0.0218681879341602,3.825000286102295,0.0,0.0482230186462402,0.4045765697956085,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1476147174835205,-4.66045618057251
HKISSLAJFUDBAS-UHFFFAOYSA-N,HKISSLAJFUDBAS,CC(C)c1ccc(NC(=S)N2CCCC(c3ccc(F)cc3)=N2)cc1,geom_drugs,True,batch7,-5.285893440246582,0.2401498854160308,4.261713981628418,5.145398139953613,3.061183214187622,1.1690609455108645,1.0,1.0,0.4799999892711639,1.0,1.9846585988998413,0.0,0.0,5.091057777404785,0.1090452820062637,0.0,0.9521591067314148,0.0,0.0,4.0,21.0,1.0,1.0,0.0,0.2021797597408294,-5.285893440246582
HKKZRGJKOUMIID-UHFFFAOYSA-N,HKKZRGJKOUMIID,Cc1nc(NC(=O)c2cncc(Br)c2)ccc1Br,geom_drugs,True,batch7,-4.617999076843262,0.2838035523891449,3.246756076812744,4.487376689910889,2.711017608642578,0.8404588103294373,0.953871250152588,0.7490277290344238,0.6111111044883728,1.0,2.0344972610473633,0.0,0.0,4.863178730010986,0.2197179645299911,0.0,0.557892382144928,0.0,0.0,3.0,13.0,3.0,0.0,0.0,0.1774421036243438,-4.617999076843262
HKMQKCCJKQPMBI-UHFFFAOYSA-N,HKMQKCCJKQPMBI,Cc1ccc2c(CN(C)Cc3ccccc3)cc(=O)oc2c1C,geom_drugs,True,batch7,-4.951103687286377,0.278537392616272,3.824235439300537,3.4476077556610107,0.8024402856826782,1.0624516010284424,1.0,1.0,0.52173912525177,0.0,2.468209981918335,0.0,0.0595807693898677,4.333074569702148,0.3761210441589355,0.0821295157074928,1.0,0.0,0.0,4.0,24.0,1.0,1.0,0.0,0.1356941908597946,-4.951103687286377
HKNBJHARVLODQL-UHFFFAOYSA-N,HKNBJHARVLODQL,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1,geom_drugs,True,batch7,-6.847454071044922,0.2511345446109772,1.5490928888320925,3.1792705059051514,2.5866823196411133,0.9605161547660828,1.0,1.0,0.7727272510528564,1.0,1.886130452156067,0.0,0.0,1.9419715404510496,0.3621771037578583,0.0,0.6855909824371338,0.0,0.0,5.0,23.0,4.0,1.0,0.0,0.1485982835292816,-6.847454071044922
HKSXWDYUMJLSJU-UHFFFAOYSA-N,HKSXWDYUMJLSJU,O=C(Cc1ccc(O)cc1)NC1CCCCCC1,geom_drugs,True,batch7,-6.134660720825195,0.2735249400138855,1.7204128503799438,3.0001063346862793,2.559140205383301,0.8834981918334961,1.0,1.0,0.7777777910232544,1.0,1.809747576713562,0.0,0.0,2.908752202987671,0.9557822346687316,0.0,0.7637557983398438,1.0,0.8936090469360352,10.0,20.0,3.0,2.0,0.0,0.1409390419721603,-6.134660720825195
HKVUCJJWNPPILK-UHFFFAOYSA-N,HKVUCJJWNPPILK,O=C(NC1CCCCC1)c1cccnc1Sc1ccccc1,geom_drugs,True,batch7,-4.822987079620361,0.2347548902034759,4.1752705574035645,4.207729339599609,1.3606865406036377,1.041835069656372,0.9685714244842528,0.8195165395736694,0.5,1.0,2.0864851474761963,0.0,0.0,6.039594650268555,0.258098840713501,0.0,0.7959964871406555,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.2172225266695022,-4.822987079620361
HLACJFJUUUIGFJ-UHFFFAOYSA-N,HLACJFJUUUIGFJ,CCCNCc1nnc(-c2ccccc2Cl)o1,geom_drugs,True,batch7,-6.097898960113525,0.3768074214458465,1.4033395051956177,0.8630210161209106,2.460322380065918,0.8039283156394958,1.0,1.0,0.8823529481887817,1.0,2.063251495361328,0.0,0.1276305019855499,3.9219584465026855,0.7886295914649963,0.1453937292098999,1.0,0.0,0.0,7.0,17.0,4.0,2.0,0.0,0.1412033885717392,-6.097898960113525
HLARMCFCXXGSBI-UHFFFAOYSA-O,HLARMCFCXXGSBI,OC(c1ccccc1)(c1ccc(F)cc1)C(c1ccccc1)[NH+]1CCOCC1,geom_drugs,True,batch7,-4.4896464347839355,0.1764466911554336,5.426787376403809,5.737794876098633,1.0020241737365725,1.2750680446624756,0.7457547783851624,0.7457547783851624,0.2857142984867096,1.0,1.7822483777999878,0.0,0.0,5.87024450302124,0.0,0.0,0.8588074445724487,0.0,0.0,3.0,13.0,0.0,1.0,0.0,0.2095387279987335,-4.4896464347839355
HLAWLTIZZHWOLT-UHFFFAOYSA-N,HLAWLTIZZHWOLT,Cc1[nH]c(=O)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,-5.950937271118164,0.2690349817276001,3.0894336700439453,1.8298527002334597,1.4131662845611572,0.9253333210945128,1.0,1.0,0.6499999761581421,0.0,2.111603260040283,0.0,0.0,4.90087890625,0.8520486354827881,0.0,0.7057751417160034,1.0,0.5107730031013489,9.0,20.0,0.0,1.0,0.0,0.219344824552536,-5.950937271118164
HLGMGXVMXHNLPE-UHFFFAOYSA-N,HLGMGXVMXHNLPE,COc1cccc(NC(=O)Nc2ccncc2)c1,geom_drugs,True,batch7,-5.3451128005981445,0.3446764051914215,3.308100700378418,4.012111186981201,1.50146484375,0.7866953611373901,1.0,0.7716982960700989,0.6666666865348816,1.0,1.908963322639465,0.0,0.0277666468173265,4.538318634033203,0.3016307353973388,0.0434499457478523,0.5199447274208069,0.0,0.0,4.0,15.0,4.0,3.0,0.0433333329856395,0.1027488410472869,-5.3451128005981445
HLLGFJVIVRDLMK-UHFFFAOYSA-N,HLLGFJVIVRDLMK,N/C(=N\S(=O)(=O)c1cccs1)c1ccccc1,geom_drugs,True,batch7,-6.118471145629883,0.3546035885810852,1.4608845710754397,1.5467069149017334,2.705334186553955,0.7707813382148743,1.0,0.7676295638084412,0.8823529481887817,0.0,2.365462303161621,0.0,0.0,0.9924470782279968,0.8218442797660828,0.0,1.0,0.0,0.0,2.0,13.0,4.0,1.0,0.2086666673421859,0.1297627389430999,-6.118471145629883
HLLLJUZFBKKAPR-UHFFFAOYSA-N,HLLLJUZFBKKAPR,CCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2)C1,geom_drugs,True,batch7,-4.406791687011719,0.1929867565631866,4.558863162994385,3.911583185195923,-0.0639650896191597,1.0309103727340698,0.795104444026947,0.7076653242111206,0.4285714328289032,1.0,2.0443294048309326,0.0,0.0021825826261192,6.658651828765869,0.5293184518814087,0.0434268005192279,0.8119040131568909,0.0,0.0,7.0,11.0,1.0,3.0,0.0,0.1485746949911117,-4.406791687011719
HLYYKOZGSITHEF-QPJJXVBHSA-N,HLYYKOZGSITHEF,Cc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)no1,geom_drugs,True,batch7,-4.750458240509033,0.3277109861373901,2.8410401344299316,4.220670223236084,2.1294143199920654,0.8062508702278137,1.0,0.7457547783851624,0.6666666865348816,0.0,2.2626264095306396,0.0,0.0,2.9754858016967773,0.5750086307525635,0.0,0.6001071333885193,0.0,0.0,2.0,14.0,4.0,2.0,0.0,0.1487267762422561,-4.750458240509033
HMJRIJDCCOUTDL-UHFFFAOYSA-O,HMJRIJDCCOUTDL,O=C(C[n+]1cccc(O)c1)Nc1ccc(Br)cc1,geom_drugs,True,batch7,-5.689812183380127,0.3144265711307525,1.0422791242599487,1.811612010002136,3.4231772422790527,0.8257777690887451,1.0,0.94516521692276,0.7777777910232544,0.0,2.3483593463897705,0.0,0.0,2.5313754081726074,0.0,0.0,1.0,0.0,0.0,2.0,18.0,4.0,2.0,0.0,0.1497188508510589,-5.689812183380127
HMQHVBWYODJWNW-UHFFFAOYSA-N,HMQHVBWYODJWNW,O=C(NCC1CCCO1)Nc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.1199493408203125,0.3359982073307037,2.0631327629089355,3.373352289199829,2.5797934532165527,0.8051326274871826,1.0,0.949233889579773,0.7647058963775635,0.0,2.402169942855835,0.0,0.0166415534913539,2.1864700317382812,0.2056881934404373,0.0430284179747104,0.4749113023281097,0.0,0.0,9.0,20.0,4.0,3.0,0.0,0.2092603147029876,-5.1199493408203125
HMUPURVYUXMPBS-UHFFFAOYSA-N,HMUPURVYUXMPBS,Cc1cc2cc(CN3C(=O)c4ccccc4C3=O)ccc2[nH]1,geom_drugs,True,batch7,-6.290381908416748,0.2684888243675232,1.717623233795166,3.1324169635772705,2.682536363601685,0.9273405075073242,1.0,1.0,0.8181818127632141,0.0,2.27673602104187,0.0,0.0,4.321129322052002,0.0,0.0,0.3861448466777801,0.0,0.0,3.0,22.0,4.0,1.0,0.0,0.4548629820346832,-6.290381908416748
HNCAMMDXUMSIQX-UHFFFAOYSA-N,HNCAMMDXUMSIQX,CCc1ccc(OCC(=O)NC(C)(C)C)cc1,geom_drugs,True,batch7,-5.124122142791748,0.292945384979248,0.3922356963157654,1.870480179786682,3.25323224067688,0.863111138343811,1.0,1.0,0.9411764740943908,0.0,2.2635209560394287,0.0,0.0,3.431479215621948,0.3590832352638244,0.0,1.0,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.1484985053539276,-5.124122142791748
HNDVHEHIAOOUOD-UHFFFAOYSA-N,HNDVHEHIAOOUOD,Cc1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1,geom_drugs,True,batch7,-6.0785722732543945,0.2520059049129486,2.892774820327759,3.1882126331329346,1.34206223487854,1.0550824403762815,1.0,1.0,0.6363636255264282,0.0,2.2460811138153076,0.0,0.0,4.522850036621094,0.3308057188987732,0.0,0.6172882318496704,0.0,0.0,5.0,24.0,3.0,3.0,0.0,0.1597248613834381,-6.0785722732543945
HNJBTPFSBJHJFW-UHFFFAOYSA-N,HNJBTPFSBJHJFW,CCOC(=O)C(NCCCCl)c1ccccc1,geom_drugs,True,batch7,-4.188068866729736,0.2774655222892761,3.4815831184387207,4.202252388000488,1.6522334814071655,0.8644874691963196,0.9109905362129213,0.7117339968681335,0.5882353186607361,0.0,2.120919704437256,0.0,0.0165776032954454,4.249855041503906,0.2454686760902404,0.043673813343048,0.87931227684021,0.0,0.0,3.0,14.0,3.0,1.0,0.0,0.2161027044057846,-4.188068866729736
HNOZXLPXQCPGFX-UHFFFAOYSA-N,HNOZXLPXQCPGFX,O=C(NNC(=S)Nc1ccccc1)c1cccs1,geom_drugs,True,batch7,-5.788181304931641,0.3040749132633209,3.3591272830963135,4.495463848114014,1.957719326019287,0.8263225555419922,1.0,0.520400881767273,0.6666666865348816,1.0,1.9886051416397097,0.0,0.0,2.435736656188965,0.0880152136087417,0.0,0.7783276438713074,0.0,0.0,5.0,8.0,4.0,0.0,0.0,0.4149110019207001,-5.788181304931641
HNSAHXTVBWYOOL-UHFFFAOYSA-N,HNSAHXTVBWYOOL,CCCn1nc(NC(C)=O)c2cc3cccc(C)c3nc21,geom_drugs,True,batch7,-6.0322489738464355,0.264965683221817,3.3461873531341553,2.484355926513672,1.549742579460144,0.9415627121925354,1.0,0.9929835200309752,0.6666666865348816,0.0,2.104112148284912,0.0,0.0,6.357517719268799,0.6432279348373413,0.0,0.237793818116188,0.0,0.0,12.0,18.0,3.0,1.0,0.0,0.1533638089895248,-6.0322489738464355
HNVKQXJBINMTGG-UHFFFAOYSA-N,HNVKQXJBINMTGG,CCNC(=S)NNC(=S)NCc1ccccc1,geom_drugs,True,batch7,-4.53158712387085,0.2844164073467254,2.3493101596832275,3.0781259536743164,2.090585470199585,0.8602150678634644,1.0,0.7716982960700989,0.7058823704719543,1.0,1.9981881380081177,0.0,0.0,4.71551513671875,0.0,0.0,0.4737844169139862,0.0,0.0,6.0,15.0,3.0,2.0,0.0,0.1826190054416656,-4.53158712387085
HODOKTDGHQHVGV-UHFFFAOYSA-N,HODOKTDGHQHVGV,O=C1CSC(c2ccccc2)N1Nc1ncc(Cl)cc1Cl,geom_drugs,True,batch7,-5.2464518547058105,0.2511704266071319,4.695394992828369,5.145930290222168,0.985687017440796,0.9603154063224792,1.0,0.8454599976539612,0.5714285969734192,1.0,1.8894767761230469,0.0,0.0,4.703890800476074,0.5276526808738708,0.0,1.0,0.0,0.0,5.0,16.0,2.0,0.0,0.0,0.247123435139656,-5.2464518547058105
HOHGUKJHKAEVRS-UHFFFAOYSA-N,HOHGUKJHKAEVRS,CCOc1cc(C)nc(NCc2ccccc2)n1,geom_drugs,True,batch7,-5.07077169418335,0.2957095503807068,1.3512530326843262,2.8603665828704834,2.64815902709961,0.8398279547691345,1.0,1.0,0.8333333134651184,1.0,1.8467272520065308,0.0,0.0,2.777852773666382,0.6923506855964661,0.0,0.6622469425201416,0.0,0.0,4.0,20.0,4.0,2.0,0.0,0.1577618718147277,-5.07077169418335
HOHRNAAMSSTIJQ-UHFFFAOYSA-N,HOHRNAAMSSTIJQ,CCOC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-4.627878665924072,0.3022158145904541,2.2636454105377197,3.335719347000122,2.1261775493621826,0.8605304956436157,1.0,0.949233889579773,0.7222222089767456,0.0,2.2269182205200195,0.0,0.0176915936172008,2.0788867473602295,0.0235639717429876,0.0484465174376964,0.8890476226806641,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.1289994716644287,-4.627878665924072
HOIIEOXMQMJBQV-UHFFFAOYSA-O,HOIIEOXMQMJBQV,c1ccc(C[NH2+]CCc2ccc3c(c2)OCO3)nc1,geom_drugs,True,batch7,-5.794242858886719,0.3340023458003998,2.110873222351074,1.5642833709716797,2.623664617538452,0.8615627288818359,1.0,0.9711086750030518,0.6842105388641357,0.0,2.3293397426605225,0.0,0.0894991010427475,4.588856220245361,0.5292018055915833,0.1449601799249649,0.1874846667051315,0.0,0.0,5.0,19.0,3.0,3.0,0.0,0.1272105127573013,-5.794242858886719
HOMDGRMJMLFPMB-UHFFFAOYSA-N,HOMDGRMJMLFPMB,CCOc1ccc(CN2CCCN(C)CC2)cc1,geom_drugs,True,batch7,-5.742228031158447,0.3114412128925323,0.2728930413722992,1.8285791873931885,3.244659185409546,0.9218064546585084,1.0,1.0,0.8333333134651184,0.0,2.2846124172210693,0.0,0.0920353382825851,4.3131842613220215,0.3517660796642303,0.1254575550556183,0.4532454907894134,0.0,0.0,7.0,28.0,3.0,2.0,0.0,0.1199979558587074,-5.742228031158447
HOUIPGYVDZZJNP-UHFFFAOYSA-N,HOUIPGYVDZZJNP,CC(=O)NCC1=C(NC(C)=O)C2CC1C(C)(C)C2C,geom_drugs,True,batch7,-6.190948963165283,0.253629207611084,3.2117040157318115,4.005905628204346,1.8556770086288452,0.9476702213287354,1.0,1.0,0.6842105388641357,1.0,1.908864140510559,0.0,0.0,5.898090839385986,0.206099584698677,0.0,0.4038175642490387,0.0,0.0,9.0,27.0,2.0,2.0,0.0,0.4306580722332001,-6.190948963165283
HOXWJNMFGHFEJP-GDNBJRDFSA-N,HOXWJNMFGHFEJP,CN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)NC1=S,geom_drugs,True,batch7,-5.150641918182373,0.2401573359966278,4.080768585205078,5.169003486633301,2.7527010440826416,1.051698923110962,0.95203959941864,0.8961308598518372,0.4583333432674408,0.0,2.3668675422668457,0.0,0.0,8.136506080627441,0.0,0.0,0.7855859398841858,0.0,0.0,5.0,17.0,1.0,0.0,0.0,0.1462149322032928,-5.150641918182373
HPFATGHDONSJIY-UHFFFAOYSA-N,HPFATGHDONSJIY,O=C(NCc1ccccn1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch7,-5.458272933959961,0.302234947681427,0.4511743783950805,2.156973361968994,3.0999553203582764,0.8632831573486328,1.0,1.0,0.8947368264198303,0.0,2.3485610485076904,0.0,0.0208353195339441,2.8982863426208496,0.0,0.0426298417150974,0.317533940076828,0.0,0.0,1.0,17.0,4.0,2.0,0.0,0.14683198928833,-5.458272933959961
HPVAXLFXGQDDKM-UHFFFAOYSA-N,HPVAXLFXGQDDKM,O=C(NC1CCCc2ccccc21)c1ccccc1OC(F)F,geom_drugs,True,batch7,-4.880987644195557,0.2560664415359497,4.689822673797607,5.4322919845581055,3.1026477813720703,0.9966451525688172,1.0,0.9970521926879884,0.47826087474823,0.0,2.240663528442383,0.0,8.333291589224245e-06,8.119993209838867,0.0023549853358417,0.007079706992954,0.4262571930885315,0.0,0.0,6.0,20.0,1.0,0.0,0.0,0.2597451210021972,-4.880987644195557
HQAZXJLSLRJHCB-UHFFFAOYSA-N,HQAZXJLSLRJHCB,O=C(Nc1ccc(Cl)cc1F)C1CC1c1ccccc1,geom_drugs,True,batch7,-5.334544658660889,0.2792239189147949,2.544469118118286,3.88920521736145,2.431469678878784,0.8941935300827026,1.0,0.905859649181366,0.6499999761581421,0.0,2.1635255813598633,0.0,0.0,4.0891194343566895,0.0,0.0,0.1078686192631721,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.186467170715332,-5.334544658660889
HQIRNZOQPUAHHV-UHFFFAOYSA-N,HQIRNZOQPUAHHV,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,geom_drugs,True,batch7,-6.619343280792236,0.2979627549648285,1.1916160583496094,1.4010483026504517,2.5321907997131348,0.941247284412384,1.0,1.0,0.7777777910232544,2.0,1.95296311378479,0.0,0.1176117286086082,3.5516786575317383,0.7205244302749634,0.1213050261139869,0.5453388094902039,0.0,0.0,5.0,21.0,3.0,3.0,0.0,0.2698939144611358,-6.619343280792236
HQNNUDVJGIQTJK-TWGQIWQCSA-N,HQNNUDVJGIQTJK,Cc1ccccc1NC(=O)/C=C1\SC(=O)NC1=O,geom_drugs,True,batch7,-5.058109760284424,0.2840080559253692,3.2736704349517822,3.5624871253967285,1.1453864574432373,0.7756559252738953,0.7730288505554199,0.39475217461586,0.6111111044883728,1.0,1.925597667694092,0.0,0.0,3.844196319580078,0.3998565077781677,0.0,0.4869706034660339,0.0,0.0,5.0,6.0,5.0,4.0,0.25450000166893,0.1467421799898147,-5.058109760284424
HQOQIUZLQCWHRZ-LZYBPNLTSA-N,HQOQIUZLQCWHRZ,Fc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1,geom_drugs,True,batch7,-4.792643070220947,0.3096202313899994,0.5394431352615356,1.5647481679916382,3.374307870864868,0.8333763480186462,1.0,0.6938678622245789,0.6842105388641357,0.0,2.247175931930542,0.0,0.0,2.651426315307617,0.2413275092840194,0.0,0.5150877237319946,0.0,0.0,6.0,12.0,4.0,1.0,0.0,0.2312126010656356,-4.792643070220947
HQQJPMDLXCJWKU-UHFFFAOYSA-N,HQQJPMDLXCJWKU,O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccc(Br)o1,geom_drugs,True,batch7,-3.960923910140991,0.186002179980278,4.937775611877441,4.590351581573486,0.4371156096458435,0.9750251173973083,0.7488738894462585,0.5496172904968262,0.4285714328289032,1.0,2.0754475593566895,0.0,0.0,4.449116230010986,0.3051775991916656,0.0,0.641594409942627,0.0,0.0,3.0,9.0,3.0,2.0,0.0,0.1447950601577758,-3.960923910140991
HQSGFHJVZVPXOB-UHFFFAOYSA-O,HQSGFHJVZVPXOB,CCCC[NH2+]Cc1nc2ccccc2c(=O)[nH]1,geom_drugs,True,batch7,-4.867022514343262,0.292507529258728,4.5384416580200195,4.612738132476807,1.3480885028839111,0.8092616200447083,0.9028269052505492,0.7279486656188965,0.4705882370471954,2.0,2.03727126121521,0.0,0.024934297427535,5.206573009490967,0.001844372251071,0.1364523321390152,0.0730792582035064,0.0,0.0,5.0,17.0,2.0,1.0,0.0196666661649942,0.1197010725736618,-4.867022514343262
HRCITNWLOQMDGX-UHFFFAOYSA-N,HRCITNWLOQMDGX,c1ccc(N2CCN(Cc3ccnc4ccccc34)CC2)cc1,geom_drugs,True,batch7,-5.9672112464904785,0.2957218885421753,2.953256845474243,3.292900800704956,1.670024275779724,1.049491047859192,1.0,1.0,0.5652173757553101,0.0,2.4062321186065674,0.0,0.0966163575649261,3.4591495990753174,0.5417271852493286,0.0982522070407867,1.0,0.0,0.0,3.0,26.0,2.0,2.0,0.0,0.157992273569107,-5.9672112464904785
HRDMLRBMGLZCGT-UHFFFAOYSA-N,HRDMLRBMGLZCGT,S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1Cl,geom_drugs,True,batch7,-5.864568710327148,0.2401761561632156,1.4627338647842407,2.4824278354644775,3.367474317550659,1.1626379489898682,1.0,1.0,0.6399999856948853,1.0,1.9748835563659668,0.0,0.0,4.422422409057617,0.3639005422592163,0.0,0.1939795166254043,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.1423380076885223,-5.864568710327148
HRDURVZZKDFFOC-KRWDZBQOSA-N,HRDURVZZKDFFOC,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC1,geom_drugs,True,batch7,-3.9584848880767822,0.253741055727005,3.9120688438415527,4.805212020874023,2.075493812561035,1.0617921352386477,0.98212867975235,0.7457547783851624,0.523809552192688,0.0,2.225752830505371,0.0,0.0143539626151323,4.51812219619751,0.1817921996116638,0.0443243719637393,0.7259601354598999,0.0,0.0,4.0,14.0,3.0,0.0,0.0,0.1334635764360427,-3.9584848880767822
HRRVPFVOCIUIRH-UHFFFAOYSA-N,HRRVPFVOCIUIRH,COCCCn1c(C)csc1=Nc1cccnc1,geom_drugs,True,batch7,-4.662627696990967,0.2482277750968933,3.4855358600616455,3.980503559112549,1.7140607833862305,0.8733189702033997,0.7828383445739746,0.5463443398475647,0.5,0.0,2.2520511150360107,0.0,0.0322070084512233,4.247036933898926,0.0,0.0847243294119834,0.2105448842048645,0.0,0.0,5.0,10.0,2.0,1.0,0.0,0.1321634948253631,-4.662627696990967
HRTFFVMHRZLMMS-UHFFFAOYSA-N,HRTFFVMHRZLMMS,CC1=CCC(COC(=O)Nc2ccccc2)CC1,geom_drugs,True,batch7,-4.674849987030029,0.300359696149826,1.0768051147460938,1.366665959358215,3.05387806892395,0.8639426231384277,1.0,1.0,0.8888888955116272,0.0,2.2958736419677734,0.0,0.0174011532217264,2.1491379737854004,0.0033946197945624,0.0458677113056182,0.6555317640304565,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.169701263308525,-4.674849987030029
HRWWUQCXYSWKAR-UHFFFAOYSA-N,HRWWUQCXYSWKAR,COc1cccc2[nH]c3c(N4CCCCC4)ncnc3c12,geom_drugs,True,batch7,-6.02793550491333,0.2588228285312652,4.001872539520264,4.349809169769287,1.5168403387069702,0.9261075258255004,1.0,0.949233889579773,0.6190476417541504,1.0,1.8906335830688477,0.0,0.0,4.935897350311279,0.0,0.0,0.14932681620121,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.171510100364685,-6.02793550491333
HSJFLHDXGPQXBX-UHFFFAOYSA-N,HSJFLHDXGPQXBX,CCOC(=O)c1c(OCC)[nH]c2ccc(O)cc12,geom_drugs,True,batch7,-5.460693836212158,0.3158887922763824,3.808443784713745,4.2102274894714355,1.380576252937317,0.8062795996665955,0.9668861031532288,0.7416861057281494,0.6666666865348816,1.0,1.6119614839553833,0.0,0.0143926627933979,5.377429962158203,0.3634615540504455,0.0470880307257175,0.7735241651535034,1.0,0.2506330907344818,5.0,11.0,3.0,3.0,0.1155000030994415,0.1252674013376236,-5.460693836212158
HSSLJPDYCJFHEF-SBXXRYSUSA-N,HSSLJPDYCJFHEF,CC(O)[C@H]1CNCCN1CCc1cccc(F)c1,geom_drugs,True,batch7,-6.672321319580078,0.2762969434261322,2.989074230194092,4.329703330993652,2.4406557083129883,0.8787383437156677,1.0,1.0,0.6666666865348816,1.0,1.9176641702651975,0.0,0.0015950734959915,7.12318229675293,0.2168159633874893,0.1495912969112396,0.2953808605670929,0.0,0.0,6.0,22.0,1.0,0.0,0.0,0.2129830121994018,-6.672321319580078
HSTUJGJRASAMHF-UHFFFAOYSA-N,HSTUJGJRASAMHF,O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1,geom_drugs,True,batch7,-5.130704879760742,0.2337625920772552,4.277703285217285,4.38931131362915,1.443096399307251,0.9585663080215454,0.8891026377677917,0.7457547783851624,0.4347825944423675,0.0,2.1163198947906494,0.0,0.0,6.966763019561768,0.1396222859621048,0.0,0.507077693939209,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.1336273401975631,-5.130704879760742
HTBHCOCJPHNRFK-UHFFFAOYSA-N,HTBHCOCJPHNRFK,Cc1c(Cl)cccc1NC(=O)CSc1nccn1C,geom_drugs,True,batch7,-5.306736946105957,0.2781220972537994,2.382197618484497,1.5497928857803345,1.7621424198150637,0.8971182703971863,1.0,0.7976417541503906,0.6842105388641357,0.0,2.13798451423645,0.0,0.0,1.2021524906158447,0.8298075199127197,0.0,1.0,1.0,0.8171088099479675,9.0,16.0,4.0,2.0,0.0,0.0918777361512184,-5.306736946105957
HTHMHMCMLGKYFL-UHFFFAOYSA-N,HTHMHMCMLGKYFL,Cc1ccc(C23CC4CC(CC(NC(=O)N5CCN(C)CC5)(C4)C2)C3)cc1,geom_drugs,True,batch7,-5.305673122406006,0.2300086021423339,4.074886322021484,4.8456807136535645,2.798027515411377,1.303770661354065,1.0,1.0,0.5925925970077515,2.0,1.9089475870132449,0.0,1.1734805411833804e-05,8.913039207458496,0.0,0.082076758146286,0.4887116551399231,0.0,0.0,8.0,31.0,0.0,0.0,0.0,0.1125592663884162,-5.305673122406006
HTIRMRWOPFDFBL-NTEUORMPSA-N,HTIRMRWOPFDFBL,N#C/C(=C\C1CC2C=CC1C2)c1nc2ccccc2[nH]1,geom_drugs,True,batch7,-5.743095874786377,0.2556900084018707,3.750105142593384,3.8980541229248047,0.9570910930633544,0.8765591382980347,0.9165643453598022,0.7676295638084412,0.550000011920929,1.0,2.0752665996551514,0.0,0.0,4.264379501342773,0.0,0.0,0.3609571754932403,0.0,0.0,8.0,13.0,2.0,0.0,0.0,0.140408769249916,-5.743095874786377
HTKQPTVAKQQRAC-UHFFFAOYSA-N,HTKQPTVAKQQRAC,C=CCOC(=O)C1=C(C)NC(=S)NC1c1cccs1,geom_drugs,True,batch7,-4.914358615875244,0.2983096241950989,3.1199824810028076,3.832038164138794,1.6405433416366575,0.8974623680114746,1.0,0.9711086750030518,0.7368420958518982,0.0,2.116288185119629,0.0,0.0451446175575256,3.0270016193389893,0.5538921356201172,0.0454836636781692,0.6492760181427002,0.0,0.0,5.0,19.0,4.0,3.0,0.0,0.1928859949111938,-4.914358615875244
HTMBCOXHKJVSRZ-UHFFFAOYSA-N,HTMBCOXHKJVSRZ,CSc1ncccc1C(=O)NCC1CCCCC1,geom_drugs,True,batch7,-5.821681499481201,0.2763144373893738,1.2412511110305786,1.4514834880828855,2.8454349040985107,0.9021075367927552,1.0,1.0,0.8888888955116272,0.0,2.3302464485168457,0.0,0.0,1.6795036792755127,0.4367077648639679,0.0,1.0,0.0,0.0,9.0,25.0,3.0,1.0,0.0,0.1734023988246917,-5.821681499481201
HTNZXSWDPLJVRT-FQEVSTJZSA-O,HTNZXSWDPLJVRT,O=C([C@@H]1Cc2ccccc2CN1)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch7,-6.684833526611328,0.2525680959224701,2.4132537841796875,2.6666266918182373,1.5972697734832764,1.171555519104004,1.0,1.0,0.6800000071525574,0.0,2.2429721355438232,0.0,0.0053942152298986,6.344238758087158,0.1742485016584396,0.1277446746826172,0.3515916168689728,0.0,0.0,10.0,30.0,3.0,1.0,0.0,0.2174485772848129,-6.684833526611328
HTRVCWYXHHFIIF-UHFFFAOYSA-N,HTRVCWYXHHFIIF,Cc1ccc(C(NC(=O)N2CCN(C)CC2)C(Cl)Cl)cc1F,geom_drugs,True,batch7,-5.343186855316162,0.2596691846847534,1.933904767036438,2.9723479747772217,3.0012452602386475,1.0741791725158691,1.0,1.0,0.7727272510528564,0.0,2.2024025917053223,0.0,0.0184821672737598,0.762778103351593,0.9366198778152466,0.0815991684794426,1.0,0.0,0.0,10.0,27.0,4.0,3.0,0.0,0.1285626292228698,-5.343186855316162
HUAUEHAQZCADIY-UHFFFAOYSA-N,HUAUEHAQZCADIY,CCCCNC(=S)NN(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,-2.8551602363586426,0.2068778872489929,4.396699905395508,5.069234848022461,1.8918267488479616,1.0312831401824951,0.8946895599365234,0.7457547783851624,0.4761904776096344,2.0,1.9232226610183716,0.0,0.0,4.853998184204102,0.0,0.0,1.0,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.2998723089694977,-2.8551602363586426
HULLTNAETDYXRC-UHFFFAOYSA-N,HULLTNAETDYXRC,CCCC(=O)Nc1nc(-c2ccccc2)ns1,geom_drugs,True,batch7,-5.524862766265869,0.3324666917324066,1.9615267515182495,2.1159231662750244,3.3885552883148193,0.7863225936889648,1.0,0.7198113203048706,0.7058823704719543,1.0,1.7809956073760986,0.0,0.0,4.749270915985107,0.5052412152290344,0.0,0.4248310029506683,0.0,0.0,2.0,12.0,3.0,1.0,0.0,0.1612387597560882,-5.524862766265869
HUSJLBQDTYWJOT-UHFFFAOYSA-N,HUSJLBQDTYWJOT,COc1ccc(Cl)cc1NC(=S)N1CCC(c2ccc(C)cc2)C1,geom_drugs,True,batch7,-5.703572750091553,0.240215316414833,4.594478607177734,3.5722286701202393,-0.450282484292984,1.154551982879639,1.0,1.0,0.5,1.0,2.024907350540161,0.0,0.0,4.920719623565674,0.6787596344947815,0.0,0.4567725658416748,0.0,0.0,5.0,23.0,1.0,3.0,0.0,0.1460290402173996,-5.703572750091553
HUZQBXSOUPNPEM-UHFFFAOYSA-N,HUZQBXSOUPNPEM,CCCCCCCn1c2c(c(=N)c3ccccc31)CCC2,geom_drugs,True,batch7,-4.020516872406006,0.2364464700222015,4.472939491271973,4.159825325012207,0.7195441126823425,1.0471111536026,0.9150930047035216,0.8535974025726318,0.380952388048172,0.0,2.3114113807678223,0.0,0.0118215577676892,6.393342018127441,0.6573926210403442,0.1513028293848037,0.9984813332557678,0.0,0.0,6.0,20.0,1.0,0.0,0.0,0.1424546390771865,-4.020516872406006
HVMIMYQWERMEDB-UHFFFAOYSA-N,HVMIMYQWERMEDB,Cc1c(O)ccc(NS(=O)(=O)c2ccccc2)c1C,geom_drugs,True,batch7,-5.062480926513672,0.288437157869339,2.1365790367126465,3.430098056793213,2.4350647926330566,0.8724300861358643,1.0,1.0,0.7894737124443054,0.0,2.1469972133636475,0.0,0.0,2.383963108062744,0.7908300757408142,0.0,0.8599522709846497,0.0,0.0,7.0,20.0,3.0,1.0,0.0799999982118606,0.2818179726600647,-5.062480926513672
HVPALABMYVKRLD-UHFFFAOYSA-N,HVPALABMYVKRLD,Cc1ccc(Nc2nc3c(c(=O)[nH]2)CCCC3)cc1,geom_drugs,True,batch7,-6.6960344314575195,0.2862074077129364,1.4473698139190674,2.9365153312683105,2.642646312713623,0.8567742109298706,1.0,1.0,0.8421052694320679,1.0,1.9977047443389893,0.0,0.0,2.1315176486968994,0.0569642670452594,0.0,0.5920608043670654,0.0,0.0,6.0,22.0,4.0,0.0,0.0,0.1584493219852447,-6.6960344314575195
HVZUQNMIUYMNRT-UHFFFAOYSA-N,HVZUQNMIUYMNRT,CCOC(=O)C1=C(O)CSC1=Nc1ccc(C)cc1,geom_drugs,True,batch7,-4.909350872039795,0.291129469871521,3.164860725402832,3.635894536972046,1.3552849292755127,0.8783942461013794,1.0,0.9192217588424684,0.6842105388641357,0.0,2.17739200592041,0.0,0.0119964713230729,5.529119968414307,0.4040146470069885,0.046563297510147,0.854187548160553,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.1285492479801178,-4.909350872039795
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IBHLZSUIUYTRFR-LFIBNONCSA-N,IBHLZSUIUYTRFR,C/C(=N\NC(=S)NCc1ccccc1)c1cccs1,geom_drugs,True,batch7,-4.956928253173828,0.2714166343212127,2.8216710090637207,3.580883502960205,2.9448587894439697,0.9170752763748168,1.0,0.7716982960700989,0.6315789222717285,0.0,2.3444883823394775,0.0,0.0,5.044119834899902,0.0,0.0,0.5415743589401245,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1618478447198867,-4.956928253173828
IBMIFKNYUYKWBQ-UHFFFAOYSA-N,IBMIFKNYUYKWBQ,S=C(NCc1ccc(Cl)cc1)NCc1ccco1,geom_drugs,True,batch7,-6.078011512756348,0.2860865294933319,1.3450974225997925,2.9722554683685303,2.6335043907165527,0.8570035696029663,1.0,1.0,0.8888888955116272,1.0,2.0057244300842285,0.0,0.0,3.303258180618286,0.0,0.0,0.6568988561630249,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.2407417595386505,-6.078011512756348
IBPQSUDGMCWKPZ-UHFFFAOYSA-N,IBPQSUDGMCWKPZ,COc1ccc2cc(Br)ccc2c1CC(=O)NC(C)(C)C,geom_drugs,True,batch7,-4.592501640319824,0.1739154309034347,4.932657241821289,5.1472015380859375,1.4187504053115845,1.0322867631912231,0.7230842709541321,0.7230842709541321,0.380952388048172,1.0,1.908985376358032,0.0,0.0,6.822752952575684,0.254837691783905,0.0,1.0,0.0,0.0,3.0,12.0,0.0,1.0,0.0,0.2159706801176071,-4.592501640319824
IBQKAPDMHHRMRH-UHFFFAOYSA-N,IBQKAPDMHHRMRH,Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1,geom_drugs,True,batch7,-6.542462348937988,0.2643885910511017,0.5652772188186646,2.250441074371338,3.0149357318878174,0.9441433548927308,1.0,1.0,0.8999999761581421,0.0,2.461055040359497,0.0,0.0,5.032782077789307,0.7836538553237915,0.0,0.7423359751701355,0.0,0.0,5.0,28.0,3.0,3.0,0.0,0.1035267412662506,-6.542462348937988
ICAJRBVZZPDEHB-UHFFFAOYSA-N,ICAJRBVZZPDEHB,CC1CCc2sc(C(=O)NCc3ccc(F)cc3)cc2C1,geom_drugs,True,batch7,-6.140249252319336,0.248708426952362,4.246448993682861,5.566732883453369,2.2436468601226807,0.9755412340164183,1.0,1.0,0.523809552192688,1.0,2.005973100662231,0.0,0.0,5.357114315032959,0.2315557301044464,0.0,0.5538763999938965,0.0,0.0,6.0,21.0,0.0,0.0,0.0,0.1654979884624481,-6.140249252319336
ICFKAJPPVVHASJ-UHFFFAOYSA-N,ICFKAJPPVVHASJ,O=C(Nc1ccc2snnc2c1)N1CCOCC1,geom_drugs,True,batch7,-5.239327430725098,0.3490230143070221,0.4723483324050903,2.2026939392089844,3.158275842666626,0.7873548269271851,1.0,1.0,0.8888888955116272,0.0,2.2422327995300293,0.0,0.0163234565407037,2.14133882522583,0.1176955327391624,0.0432043522596359,0.5966676473617554,0.0,0.0,9.0,21.0,5.0,3.0,0.1020833328366279,0.152775228023529,-5.239327430725098
ICGMBLPCUAZZDI-UHFFFAOYSA-N,ICGMBLPCUAZZDI,O=C(NNC(=O)C1CCCO1)c1ccc(F)cc1,geom_drugs,True,batch7,-5.614803314208984,0.3358689546585083,2.622835874557495,3.6936497688293457,2.4612882137298584,0.78190678358078,1.0,0.7716982960700989,0.7222222089767456,1.0,2.07145094871521,0.0,0.0,3.877304553985596,0.3415829241275787,0.0,0.1810824573040008,0.0,0.0,6.0,15.0,5.0,1.0,0.1238333359360694,0.1717991977930069,-5.614803314208984
ICKPGBPIOPGQTC-UITAMQMPSA-N,ICKPGBPIOPGQTC,COc1cc(/C=C2\SC(N)=NC2=O)ccc1O,geom_drugs,True,batch7,-6.288851261138916,0.3673128485679626,2.577505350112915,3.2639729976654053,1.7798150777816772,0.7425662875175476,1.0,0.7416861057281494,0.7647058963775635,1.0,2.0198733806610107,0.0,0.0,6.524975299835205,0.4878230392932892,0.0,0.8278247117996216,1.0,0.4597910642623901,5.0,12.0,3.0,3.0,0.249099999666214,0.1120942905545234,-6.288851261138916
ICNFHQZEUSSPJI-UHFFFAOYSA-N,ICNFHQZEUSSPJI,Cc1cc(CN2CCOCC2)c(O)c(C2(C)CCCCC2)c1,geom_drugs,True,batch7,-5.982537269592285,0.2842579483985901,3.3855836391448975,3.0906407833099365,0.8302650451660156,1.1019067764282229,1.0,1.0,0.6363636255264282,2.0,1.7632057666778564,0.0,0.1189264804124832,3.709463596343994,0.7680513858795166,0.1268992871046066,1.0,1.0,0.4509985744953155,15.0,27.0,1.0,3.0,0.0,0.085860826075077,-5.982537269592285
ICPBIMZROWKTTQ-UHFFFAOYSA-N,ICPBIMZROWKTTQ,Cc1ccc(C(=O)Nc2onc(C)c2C#N)cc1,geom_drugs,True,batch7,-5.668717384338379,0.3366695344448089,3.606876134872437,2.183366537094116,0.8783102035522461,0.7772903442382812,0.9888078570365906,0.8454599976539612,0.6111111044883728,1.0,1.7845302820205688,0.0,0.0,2.026339054107666,0.7834339737892151,0.0,0.2820144593715668,1.0,0.9505943655967712,8.0,16.0,2.0,1.0,0.1261333376169204,0.168968990445137,-5.668717384338379
ICWKVGRTVCPLFT-UHFFFAOYSA-N,ICWKVGRTVCPLFT,Cc1cc(C)c(NC(=S)N2CCCC2C(=O)O)c(C)c1,geom_drugs,True,batch7,-4.960571765899658,0.252430111169815,4.172812461853027,4.572181701660156,1.1079422235488892,0.971526861190796,0.9724861979484558,0.6241747736930847,0.550000011920929,0.0,2.124450445175171,0.0,0.0,4.1503729820251465,0.3301020562648773,0.0,0.7130906581878662,0.0,0.0,5.0,13.0,4.0,4.0,0.0,0.1845162212848663,-4.960571765899658
ICWPONHJHUMSHE-UHFFFAOYSA-N,ICWPONHJHUMSHE,O=C(CC(=O)c1ccccc1)Nc1cccnc1Cl,geom_drugs,True,batch7,-5.631880283355713,0.3103855550289154,1.7731233835220337,1.6223816871643066,2.568206548690796,0.8321433663368225,1.0,1.0,0.7368420958518982,0.0,2.151771068572998,0.0,0.0,1.9868931770324707,0.4864190518856048,0.0,0.3519491553306579,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.1450317800045013,-5.631880283355713
IDALHZBWBHNQOL-UHFFFAOYSA-N,IDALHZBWBHNQOL,COC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O,geom_drugs,True,batch7,-6.598437786102295,0.270289808511734,1.122716188430786,2.3913350105285645,2.9500515460968018,0.8914408683776855,1.0,1.0,0.8571428656578064,1.0,2.050149440765381,0.0,0.0,1.8480132818222048,0.3295310139656067,0.0,0.6412204504013062,0.0,0.0,4.0,21.0,4.0,1.0,0.0,0.3826727569103241,-6.598437786102295
IDAZMBPJDHADBC-UHFFFAOYSA-N,IDAZMBPJDHADBC,Cc1nc(CNS(=O)(=O)c2cccc(F)c2)cs1,geom_drugs,True,batch7,-4.810100555419922,0.2521182596683502,4.4022908210754395,5.015425205230713,2.4499082565307617,0.8145949840545654,0.7609635591506958,0.5244695544242859,0.4444444477558136,1.0,2.016859769821167,0.0,0.0,5.708148002624512,0.3119960427284241,0.0,0.5178342461585999,0.0,0.0,4.0,11.0,2.0,0.0,0.0,0.2811265289783478,-4.810100555419922
IDEZQCHMNIMELC-UHFFFAOYSA-N,IDEZQCHMNIMELC,Cc1ccc(Cl)cc1NS(=O)(=O)c1cn(C)nc1C,geom_drugs,True,batch7,-4.1267924308776855,0.2806740701198578,1.820833444595337,3.168933391571045,2.61321759223938,0.8904659748077393,1.0,0.8973469734191895,0.7894737124443054,0.0,2.274754285812378,0.0,0.0,3.1686882972717285,0.0,0.0,0.5755494832992554,0.0,0.0,6.0,17.0,5.0,0.0,0.066500000655651,0.2394969165325164,-4.1267924308776855
IDGIBZRJBBBNTB-UHFFFAOYSA-N,IDGIBZRJBBBNTB,N=c1c2c3c(sc2ncn1Cc1ccco1)CCCCC3,geom_drugs,True,batch7,-5.481245994567871,0.2512485980987549,4.765376567840576,4.224082946777344,0.561677098274231,0.9478136301040648,0.9505982398986816,0.7457547783851624,0.523809552192688,0.0,2.11460542678833,0.0,0.0,5.524420738220215,0.0,0.0,1.0,0.0,0.0,1.0,14.0,3.0,2.0,0.0,0.1516793817281723,-5.481245994567871
IEADUBQHHVDHKN-UHFFFAOYSA-N,IEADUBQHHVDHKN,O=C(CCCl)Nc1nc2c(s1)CCc1ccccc1-2,geom_drugs,True,batch7,-4.909555435180664,0.2869497835636139,2.788520574569702,3.964252471923828,2.374747514724731,0.8756702542304993,1.0,0.8073705434799194,0.6842105388641357,0.0,2.3088178634643555,0.0,0.0,1.806817650794983,0.4272619187831878,0.0,0.7841169834136963,0.0,0.0,6.0,14.0,3.0,1.0,0.0,0.1302700936794281,-4.909555435180664
IEARBULSCUBXKT-UHFFFAOYSA-N,IEARBULSCUBXKT,CCc1[nH]nc2c1C(C(C)C)C(C#N)=C(N)O2,geom_drugs,True,batch7,-6.293217658996582,0.3291729092597961,1.3688496351242063,2.9466042518615723,2.330705404281616,0.790652334690094,1.0,1.0,0.9411764740943908,1.0,1.9866167306900024,0.0,0.0,3.3416507244110107,0.0,0.0,0.7151536345481873,1.0,0.3635051846504211,13.0,25.0,4.0,2.0,0.3695999979972839,0.4536378681659698,-6.293217658996582
IEBHUWAFPRHWNL-UHFFFAOYSA-O,IEBHUWAFPRHWNL,Cc1ccc2c(c1)c1c(n2CC(O)C[NH+]2CCCCCC2)CCCC1,geom_drugs,True,batch7,-4.912193298339844,0.1705354899168014,5.269455909729004,4.820648670196533,0.1698778420686721,1.2471684217453003,0.7457547783851624,0.7457547783851624,0.3199999928474426,2.0,1.7492332458496094,0.0,0.0090636517852544,5.9867658615112305,0.4443910121917724,0.0631673634052276,0.8985333442687988,0.0,0.0,6.0,14.0,0.0,2.0,0.0,0.1891825795173645,-4.912193298339844
IEEHZEAGMMCYHS-UHFFFAOYSA-N,IEEHZEAGMMCYHS,O=C(NCCC1=CCCCC1)c1ccc(=O)oc1,geom_drugs,True,batch7,-5.173588275909424,0.3183820247650146,0.7711930871009827,1.399360418319702,2.727256774902344,0.8391684293746948,1.0,1.0,0.8333333134651184,0.0,2.3961074352264404,0.0,0.0272889081388711,4.716007709503174,0.3765492737293243,0.0484750904142856,0.8483684062957764,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.1682157516479492,-5.173588275909424
IEIGQULKEVPSBL-UHFFFAOYSA-N,IEIGQULKEVPSBL,S=C1NCN(Cc2cccnc2)CN1c1cccc2ccccc12,geom_drugs,True,batch7,-5.643229007720947,0.2413182854652404,3.199847936630249,2.752361536026001,1.724817395210266,1.075383543968201,1.0,0.9970521926879884,0.5833333134651184,1.0,1.948730707168579,0.0,0.0,3.218470335006714,0.6975368857383728,0.0,0.3963033556938171,1.0,0.5077511072158813,5.0,20.0,4.0,2.0,0.0,0.1308737397193908,-5.643229007720947
IEONJBTWKMZZJK-UHFFFAOYSA-N,IEONJBTWKMZZJK,CN1C(=O)CC(N2CCN(c3ccccc3)CC2)C1=O,geom_drugs,True,batch7,-6.082611083984375,0.32071653008461,3.4399945735931396,4.59074068069458,2.115887403488159,0.9177634119987488,1.0,0.949233889579773,0.699999988079071,0.0,2.1464245319366455,0.0,0.1100151613354682,2.3655428886413574,0.7801269888877869,0.1309345960617065,1.0,0.0,0.0,3.0,20.0,5.0,1.0,0.0,0.1795938163995742,-6.082611083984375
IEOUVHDNYATRKM-GXDHUFHOSA-N,IEOUVHDNYATRKM,C/C(=N\NC(=O)Cc1cccn1C)c1cccs1,geom_drugs,True,batch7,-5.135551929473877,0.2976918220520019,2.8585269451141357,3.91280746459961,2.663751125335694,0.8495197296142578,0.9902191162109376,0.7238799929618835,0.6111111044883728,0.0,2.2034757137298584,0.0,0.0,2.8362908363342285,0.0,0.0,0.7497079372406006,0.0,0.0,5.0,15.0,4.0,1.0,0.0,0.1404310762882232,-5.135551929473877
IERLLARUWYGJQJ-UHFFFAOYSA-N,IERLLARUWYGJQJ,O=S(=O)(Cc1ccc(Cl)cc1)N1CCCCCC1,geom_drugs,True,batch7,-5.85037899017334,0.2762638330459595,0.3528045117855072,1.4970349073410034,3.166851758956909,0.90225088596344,1.0,1.0,0.8333333134651184,0.0,2.4095985889434814,0.0,0.0,1.7169324159622192,0.3433535397052765,0.0,1.0,0.0,0.0,2.0,22.0,3.0,0.0,0.0,0.1791766732931137,-5.85037899017334
IFVVRAQFBJPQMF-UHFFFAOYSA-N,IFVVRAQFBJPQMF,O=c1cc(CO)occ1OCc1c(F)cccc1Cl,geom_drugs,True,batch7,-6.166064262390137,0.3092876076698303,1.2446459531784058,2.766946315765381,2.8308627605438232,0.8184086084365845,1.0,1.0,0.8421052694320679,1.0,1.9347176551818848,0.0,0.0,1.6808100938796997,0.4498189389705658,0.0,0.7064030170440674,1.0,0.9999109506607056,4.0,18.0,4.0,3.0,0.0,0.1973127126693725,-6.166064262390137
IGEAOEFDPIDREO-UHFFFAOYSA-N,IGEAOEFDPIDREO,O=C(C1CCCO1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,-5.461565971374512,0.314046710729599,2.203950881958008,1.759790301322937,2.846994161605835,0.8787670135498047,1.0,1.0,0.6842105388641357,1.0,2.0630438327789307,0.0,0.0855115354061126,4.559491157531738,0.5400308966636658,0.1357351243495941,0.4151868820190429,0.0,0.0,8.0,24.0,4.0,2.0,0.0,0.1203934326767921,-5.461565971374512
IGXKUPFDIAYRQD-UHFFFAOYSA-N,IGXKUPFDIAYRQD,O=C(NNC(=O)c1ccccc1Br)c1ccccc1Cl,geom_drugs,True,batch7,-5.815267086029053,0.2648373246192932,2.447861671447754,3.403503894805908,2.866266965866089,0.9063799381256104,1.0,0.8073705434799194,0.6499999761581421,1.0,1.8353146314620972,0.0,0.0,1.7460541725158691,0.3846150040626526,0.0,1.0,0.0,0.0,3.0,14.0,4.0,0.0,0.0,0.1684620529413223,-5.815267086029053
IHAMFKQPKMVDFD-UHFFFAOYSA-N,IHAMFKQPKMVDFD,CCC(Oc1ccccc1C)C(=O)N1CCCN(C)CC1,geom_drugs,True,batch7,-6.073619365692139,0.3074785768985748,0.6957478523254395,2.1719672679901123,3.237776756286621,1.049978494644165,1.0,1.0,0.8095238208770752,0.0,2.1745471954345703,0.0,0.1227907389402389,3.394758462905884,0.7990802526473999,0.1239606663584709,0.0557067841291427,0.0,0.0,13.0,31.0,4.0,2.0,0.0,0.1748568713665008,-6.073619365692139
IHMJISNKFXXMDY-UHFFFAOYSA-N,IHMJISNKFXXMDY,O=C(NCC1(N2CCCCC2)CCCCC1)c1cc(F)c(F)cc1Cl,geom_drugs,True,batch7,-4.934503555297852,0.2353929877281189,5.369439601898193,5.126011371612549,0.8234232664108276,1.185720443725586,1.0,0.8535974025726318,0.3600000143051147,2.0,1.7221425771713257,0.0,0.0117672253400087,5.598419666290283,0.0,0.0991436094045639,0.7624683976173401,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.2815227806568146,-4.934503555297852
IHTYUXMCBKVTBX-UHFFFAOYSA-N,IHTYUXMCBKVTBX,CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,geom_drugs,True,batch7,-5.857455730438232,0.2571843564510345,3.1835756301879883,4.003488540649414,2.0148096084594727,0.98689603805542,1.0,0.9192217588424684,0.6190476417541504,0.0,2.2041091918945312,0.0,0.0,3.4872851371765137,0.3608424365520477,0.0,0.8155609965324402,0.0,0.0,7.0,17.0,3.0,2.0,0.0,0.3773092031478882,-5.857455730438232
IHXVIQPMKGRQAY-UHFFFAOYSA-N,IHXVIQPMKGRQAY,CN(C)Cc1c(O)ccc2c3c(c(=O)oc12)CCCCC3,geom_drugs,True,batch7,-4.003622531890869,0.2766995429992676,3.010225296020508,2.192390203475952,1.854668140411377,0.9706379771232604,1.0,1.0,0.7142857313156128,0.0,2.261378765106201,0.0,0.0383411571383476,4.130252838134766,0.6105507016181946,0.0476016029715538,0.5764814615249634,0.0,0.0,10.0,21.0,3.0,3.0,0.0,0.1223903223872184,-4.003622531890869
IIAOMJPEQNIIDO-UHFFFAOYSA-N,IIAOMJPEQNIIDO,O=C(Cc1ccccc1)NC1CCS(=O)(=O)C1,geom_drugs,True,batch7,-6.023875713348389,0.3337796032428741,2.0559334754943848,2.1083807945251465,2.984039068222046,0.7978781461715698,1.0,0.9970521926879884,0.7058823704719543,0.0,2.1150269508361816,0.0,0.0,1.6960172653198242,0.5851281881332397,0.0,0.3600877523422241,0.0,0.0,3.0,20.0,2.0,1.0,0.0270000007003545,0.1414733082056045,-6.023875713348389
IICJSMLCYVZSHL-UHFFFAOYSA-N,IICJSMLCYVZSHL,CN(C)C(=O)CSc1nc2ccccc2c(=O)[nH]1,geom_drugs,True,batch7,-5.73110294342041,0.312705397605896,2.7119765281677246,3.9803311824798584,2.295283555984497,0.8133906722068787,1.0,0.7498234510421753,0.6666666865348816,1.0,1.6582822799682615,0.0,0.0,5.854640960693359,0.1914796084165573,0.0,0.6029407978057861,0.0,0.0,9.0,16.0,4.0,2.0,0.0807999968528747,0.098211221396923,-5.73110294342041
IIIQJAKHUZXUHB-UHFFFAOYSA-N,IIIQJAKHUZXUHB,Cc1ccc(SCCNC(=S)Nc2cc(C)ccc2C)cc1,geom_drugs,True,batch7,-5.794934272766113,0.2505720853805542,1.327109694480896,1.2729960680007937,2.776381731033325,1.1133763790130615,1.0,1.0,0.7272727489471436,0.0,2.151790142059326,0.0,0.0,1.7681217193603516,0.5998407602310181,0.0,1.0,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.211866557598114,-5.794934272766113
IIIVMSZGSFSEHF-UHFFFAOYSA-O,IIIVMSZGSFSEHF,CC(C)[NH2+]Cc1cc(Br)ccc1OCc1ccccc1,geom_drugs,True,batch7,-5.429492473602295,0.2625012993812561,3.320326805114746,4.089150905609131,1.8904142379760744,1.009949803352356,1.0,1.0,0.6000000238418579,1.0,2.0807199478149414,0.0,0.0393887870013713,5.390143394470215,0.3875320553779602,0.130668431520462,1.0,0.0,0.0,4.0,20.0,1.0,2.0,0.0,0.2399748563766479,-5.429492473602295
IIKHSBIBISIHEC-UHFFFAOYSA-N,IIKHSBIBISIHEC,Cn1cccc1C(=O)NCCc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.410541534423828,0.2986840009689331,2.1412336826324463,1.5198177099227903,2.100494384765625,0.852157711982727,1.0,1.0,0.7777777910232544,0.0,2.1587417125701904,0.0,0.0,2.0663280487060547,0.1172498986124992,0.0,0.6739514470100403,0.0,0.0,7.0,21.0,3.0,2.0,0.0,0.1198490038514137,-5.410541534423828
IIKSNYJHBPELFK-OQLLNIDSSA-N,IIKSNYJHBPELFK,Cc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)s1,geom_drugs,True,batch7,-4.770211219787598,0.249490737915039,3.710275888442993,4.465675354003906,2.1913373470306396,0.9703512787818908,1.0,0.8754721879959106,0.6000000238418579,1.0,1.742918848991394,0.0,0.0,4.822226047515869,0.2803922891616821,0.0,0.7417872548103333,0.0,0.0,4.0,19.0,4.0,0.0,0.0,0.1229727864265441,-4.770211219787598
IILIEBKTCCEPRF-UHFFFAOYSA-N,IILIEBKTCCEPRF,CCCCC(=O)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch7,-4.246690273284912,0.2208220213651657,4.256312370300293,3.3723957538604736,1.1467610597610474,0.9288028478622437,0.8508930802345276,0.6719930768013,0.5263158082962036,1.0,1.8372268676757812,0.0,0.0,4.21832799911499,0.6155123114585876,0.0,0.1242909580469131,0.0,0.0,5.0,12.0,3.0,3.0,0.0,0.1733461171388626,-4.246690273284912
IIMJUJDNBBJMKK-UHFFFAOYSA-N,IIMJUJDNBBJMKK,COc1ccc(CC(=O)NC2CCCc3ccccc32)cc1,geom_drugs,True,batch7,-5.58646821975708,0.2537881731986999,2.076014995574951,3.5000975131988525,2.697190046310425,1.0224802494049072,1.0,1.0,0.6363636255264282,0.0,2.121450662612915,0.0,0.0,3.5489842891693115,0.3407813012599945,0.0,0.8770469427108765,0.0,0.0,9.0,22.0,3.0,2.0,0.0,0.1599272787570953,-5.58646821975708
IINKSJDBWCBUKJ-UHFFFAOYSA-N,IINKSJDBWCBUKJ,CC(C)NC(=O)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1,geom_drugs,True,batch7,-5.1029229164123535,0.2633761465549469,2.1852989196777344,1.5026638507843018,2.352281332015991,0.9561863541603088,1.0,0.9929835200309752,0.6363636255264282,0.0,2.3134305477142334,0.0,0.0032148235477507,5.528200149536133,0.8322298526763916,0.0124647095799446,0.5297613143920898,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.1421700417995453,-5.1029229164123535
IINLAWYOYBNOJT-UHFFFAOYSA-N,IINLAWYOYBNOJT,O=C(C1CCN(Cc2ccccc2)CC1)N1CCCC1,geom_drugs,True,batch7,-5.931427001953125,0.3175000548362732,2.3196237087249756,1.7218605279922483,1.989124655723572,0.9803870916366576,1.0,1.0,0.699999988079071,0.0,2.3814849853515625,0.0,0.1321609616279602,3.4904143810272217,0.5090460777282715,0.1349771916866302,0.4416817426681518,0.0,0.0,6.0,28.0,3.0,2.0,0.0,0.1378862708806991,-5.931427001953125
IIQIUUMIPHKIBY-UHFFFAOYSA-N,IIQIUUMIPHKIBY,CC(C)(C)N=C1NN=C(c2cc3ccccc3o2)CS1,geom_drugs,True,batch7,-6.233236789703369,0.2581747174263,1.1792253255844116,2.723992347717285,2.710026502609253,0.928516149520874,1.0,1.0,0.8500000238418579,1.0,1.8681639432907104,0.0,0.0,0.8998922109603882,0.8608900308609009,0.0,1.0,1.0,0.9973211884498596,7.0,19.0,4.0,2.0,0.0,0.1960148960351944,-6.233236789703369
IISAOBKXRWBTNJ-UHFFFAOYSA-N,IISAOBKXRWBTNJ,CC12CN3CCN(CC(C3)C1(O)CN1CCOCC1)C2,geom_drugs,True,batch7,-6.2901177406311035,0.3103620409965515,1.0298389196395874,1.2450392246246338,2.8087589740753174,0.9828530550003052,1.0,1.0,0.8999999761581421,0.0,2.204871654510498,0.0,0.1170294433832168,3.986682891845703,0.287276029586792,0.1366117596626281,0.5533900260925293,1.0,0.5756984949111938,16.0,36.0,4.0,3.0,0.0,0.274662435054779,-6.2901177406311035
IIVTVTFSDRGJCD-UHFFFAOYSA-N,IIVTVTFSDRGJCD,Cc1ccc(OCC(=O)Nc2ccncc2)cc1,geom_drugs,True,batch7,-5.133286952972412,0.3284274339675903,1.6274855136871338,0.7740716934204102,2.4531800746917725,0.8052473068237305,1.0,0.9929835200309752,0.7777777910232544,0.0,2.2116479873657227,0.0,0.0,1.566609025001526,0.7543191909790039,0.0,0.6500777006149292,1.0,0.9145484566688538,7.0,18.0,3.0,2.0,0.0,0.1499249339103698,-5.133286952972412
IJFCDDDFCAPVGP-UHFFFAOYSA-N,IJFCDDDFCAPVGP,Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch7,-5.666067123413086,0.2459021210670471,4.000892639160156,4.8185296058654785,2.5911262035369873,0.9981648921966552,1.0,1.0,0.6086956262588501,1.0,2.0441336631774902,0.0,0.0,5.074970722198486,0.2793582677841186,0.0,0.7485847473144531,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.2206310778856277,-5.666067123413086
IJQXLNPDUCIPIV-UHFFFAOYSA-N,IJQXLNPDUCIPIV,CC(=O)N(CCCN(C)C)Cc1ccccn1,geom_drugs,True,batch7,-6.050899982452393,0.3355874121189117,1.3907287120819092,3.0097594261169434,2.4404196739196777,0.8654336929321289,1.0,1.0,0.8235294222831726,1.0,1.9096660614013672,0.0,0.1195504814386367,3.853880882263184,0.7629058361053467,0.1330372095108032,1.0,0.0,0.0,5.0,25.0,3.0,1.0,0.0,0.1518827080726623,-6.050899982452393
IJSIBWUPJMGYFX-UHFFFAOYSA-N,IJSIBWUPJMGYFX,Cc1ccc(NS(=O)(=O)N2CCOCC2)cc1Cl,geom_drugs,True,batch7,-5.40305233001709,0.2894594073295593,2.189805269241333,2.035292387008667,2.8436667919158936,0.8577491044998169,1.0,0.7757669687271118,0.7222222089767456,1.0,2.0627150535583496,0.0,0.008364918641746,0.9048120975494384,0.8565508723258972,0.0312187355011701,1.0,1.0,0.905802309513092,10.0,17.0,5.0,1.0,0.0,0.2175247073173523,-5.40305233001709
IJUUEJDDIOAYBP-UHFFFAOYSA-N,IJUUEJDDIOAYBP,COC(=O)Cc1csc(Nc2ccc(Cl)cc2)n1,geom_drugs,True,batch7,-5.04841947555542,0.3305229246616363,1.6385929584503174,3.2707090377807617,2.39947509765625,0.8289605975151062,1.0,0.7676295638084412,0.7777777910232544,0.0,2.1063265800476074,0.0,0.0403012260794639,2.645575523376465,0.4423709213733673,0.0435203462839126,0.8646019101142883,0.0,0.0,3.0,13.0,4.0,2.0,0.0,0.1549924910068512,-5.04841947555542
IJWQTQDJZLNFBB-UHFFFAOYSA-N,IJWQTQDJZLNFBB,CCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C1(O)CCCCC1,geom_drugs,True,batch7,-3.924484014511109,0.2453892827033996,4.307032585144043,5.26796293258667,1.8674383163452148,1.003268837928772,1.0,0.7526760697364807,0.47826087474823,1.0,2.027180433273315,0.0,0.0,4.421481132507324,0.3414399325847626,0.0,0.8525914549827576,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1540984809398651,-3.924484014511109
IJZSOVIRNVAJRZ-UHFFFAOYSA-N,IJZSOVIRNVAJRZ,Fc1ccccc1NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch7,-5.651806354522705,0.3055654764175415,3.7361695766448975,2.8244104385375977,0.4818789362907409,0.9831971526145936,1.0,1.0,0.6666666865348816,1.0,2.057502269744873,0.0,0.1286925673484802,3.677041292190552,0.6877508759498596,0.1362264305353164,1.0,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.1200828775763511,-5.651806354522705
IKAOAJGNCPUPSU-UHFFFAOYSA-N,IKAOAJGNCPUPSU,CCN(CC)C(=O)C(=O)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch7,-5.352594375610352,0.3137440681457519,1.874829888343811,1.3654147386550903,2.327173948287964,0.8404874801635742,1.0,1.0,0.7777777910232544,0.0,2.31571102142334,0.0,0.018722852692008,2.348215341567993,0.0,0.0448927506804466,0.9742253422737122,0.0,0.0,5.0,22.0,4.0,2.0,0.0,0.1480550915002823,-5.352594375610352
IKGGLYOQXBSLEE-UHFFFAOYSA-O,IKGGLYOQXBSLEE,O=C(c1ccccc1)N1CC[NH+](Cc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch7,-6.077632427215576,0.2616924941539764,3.3794469833374023,2.4417669773101807,2.3426127433776855,1.100071668624878,1.0,1.0,0.5600000023841858,0.0,2.143712997436523,0.0,0.0242678802460432,4.8658671379089355,0.8272811770439148,0.0485664047300815,0.6497324109077454,0.0,0.0,6.0,24.0,3.0,2.0,0.0,0.133357360959053,-6.077632427215576
IKGHVWYQGAONOF-UHFFFAOYSA-N,IKGHVWYQGAONOF,Cc1ccc(Nc2c3c(nc4ncnn24)CC(C)CC3)cc1,geom_drugs,True,batch7,-5.4904375076293945,0.2433900982141494,4.371784210205078,4.891672134399414,1.750127911567688,0.9816487431526184,0.98212867975235,0.7716982960700989,0.5,1.0,1.9554344415664673,0.0,0.0,5.720052242279053,0.4457993507385254,0.0,0.6803476214408875,0.0,0.0,3.0,14.0,3.0,1.0,0.0,0.1662892997264862,-5.4904375076293945
IKHUKLQDWXAECD-UHFFFAOYSA-N,IKHUKLQDWXAECD,Clc1ccccc1CN1CCN(c2cccc3[nH]ccc23)CC1,geom_drugs,True,batch7,-5.873075485229492,0.2972130179405212,2.9805266857147217,4.145902156829834,2.171597957611084,1.0683584213256836,1.0,1.0,0.695652186870575,0.0,2.212739944458008,0.0,0.1015232726931572,4.338954925537109,0.5251970291137695,0.1404136419296264,0.6990005373954773,0.0,0.0,5.0,25.0,3.0,3.0,0.0,0.1715577542781829,-5.873075485229492
IKLQZIQKLMAVEX-UHFFFAOYSA-N,IKLQZIQKLMAVEX,Cc1cccc(NC(=S)NC(=O)c2ccco2)c1C,geom_drugs,True,batch7,-5.510878562927246,0.2816484868526459,3.5611820220947266,4.342581748962402,3.031580924987793,0.8657204508781433,1.0,0.8973469734191895,0.5789473652839661,1.0,1.9383344650268557,0.0,0.0,7.029172897338867,0.0923708155751228,0.0,0.6363508701324463,0.0,0.0,9.0,18.0,1.0,1.0,0.0,0.1391950100660324,-5.510878562927246
IKNODLHWBQSLKR-UHFFFAOYSA-N,IKNODLHWBQSLKR,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)CC(C)C)CC(=O)N2,geom_drugs,True,batch7,-4.806073188781738,0.2233998030424118,4.907798767089844,4.889894485473633,0.9722113013267516,1.1628960371017456,0.9328991174697876,0.8454599976539612,0.4000000059604645,1.0,1.9576549530029297,0.0,0.0,5.3990325927734375,0.3678801953792572,0.0,0.8017412424087524,0.0,0.0,9.0,16.0,1.0,2.0,0.0,0.1678633689880371,-4.806073188781738
IKNYPTROLGKUTC-UHFFFAOYSA-N,IKNYPTROLGKUTC,O=C(Nc1ccccc1)c1ccccc1C(=O)N1CCCCC1,geom_drugs,True,batch7,-4.91471529006958,0.2151278406381607,4.310539722442627,4.4949140548706055,1.2201850414276123,1.037333369255066,0.8891026377677917,0.7457547783851624,0.4347825944423675,1.0,2.0958991050720215,0.0,0.0,4.292229175567627,0.3406415581703186,0.0,0.3397351503372192,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1620576083660125,-4.91471529006958
IKQLPWNCSGNTNK-UHFFFAOYSA-N,IKQLPWNCSGNTNK,N=C1C(c2ccc(Br)cc2)=C(O)C2CCc3ccccc3N12,geom_drugs,True,batch7,-5.127686023712158,0.2371032685041427,1.768071174621582,3.124613046646118,2.6933088302612305,0.9875555634498596,1.0,1.0,0.7272727489471436,2.0,2.033660411834717,0.0,0.0,3.7626278400421143,0.0,0.0,0.3423795402050018,1.0,0.4383549392223358,7.0,19.0,3.0,1.0,0.0,0.2063136398792266,-5.127686023712158
IKVBVRXRCHJSEN-UHFFFAOYSA-N,IKVBVRXRCHJSEN,Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)no1,geom_drugs,True,batch7,-4.6029157638549805,0.2958011925220489,3.2973456382751465,4.467316627502441,1.9862788915634155,0.8100071549415588,0.9204791188240052,0.5722878575325012,0.550000011920929,1.0,2.034210443496704,0.0,0.0013871617848053,6.22179651260376,0.0021858094260096,0.027200099080801,0.3436818718910217,0.0,0.0,5.0,11.0,5.0,2.0,0.1193333342671394,0.2232231497764587,-4.6029157638549805
IKWWAVVLXMHYLN-UHFFFAOYSA-N,IKWWAVVLXMHYLN,O=C(O)CCn1c(=O)[nH]c2ccccc2c1=O,geom_drugs,True,batch7,-7.280619621276856,0.4133384227752685,1.6572643518447876,1.3693522214889526,2.567430019378662,0.7073548436164856,1.0,0.7935730814933777,0.8823529481887817,0.0,2.1445720195770264,0.0,0.0189498588442802,1.3894035816192627,0.7357515692710876,0.0430069342255592,1.0,0.0,0.0,5.0,14.0,6.0,3.0,0.5360000133514404,0.1893336623907089,-7.280619621276856
ILCCLCAKGUTEND-UHFFFAOYSA-N,ILCCLCAKGUTEND,CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1,geom_drugs,True,batch7,-4.333257675170898,0.2738043665885925,3.377392053604126,4.068761348724365,2.014727830886841,0.8828387260437012,1.0,0.7076653242111206,0.6315789222717285,1.0,1.858176827430725,0.0,0.0,4.521265029907227,0.3767100572586059,0.0,0.3628433346748352,0.0,0.0,2.0,12.0,3.0,0.0,0.0,0.1833719462156295,-4.333257675170898
ILELQLVUYIQMJH-UHFFFAOYSA-N,ILELQLVUYIQMJH,Cc1cccc(NC(=O)CSc2cn[nH]n2)c1,geom_drugs,True,batch7,-5.915517807006836,0.3327180445194244,2.8296709060668945,3.5872881412506104,1.9317251443862915,0.7731612920761108,1.0,0.7976417541503906,0.6470588445663452,2.0,1.8365490436553955,0.0,0.0,4.046855926513672,0.4022218286991119,0.0,0.2409358322620391,0.0,0.0,5.0,16.0,3.0,1.0,0.1067000031471252,0.220287337899208,-5.915517807006836
ILFBQXDBMHQARH-UHFFFAOYSA-O,ILFBQXDBMHQARH,C[NH+]1CCC(OC(=O)COc2ccccc2)CC1,geom_drugs,True,batch7,-5.674678325653076,0.3220390081405639,1.646689772605896,3.239502191543579,2.3774447441101074,0.8701362013816833,1.0,1.0,0.7777777910232544,0.0,2.325972080230713,0.0,0.0722753778100013,3.8771793842315674,0.3907879889011383,0.0810548812150955,0.8014184832572937,0.0,0.0,7.0,22.0,3.0,3.0,0.0,0.2023893445730209,-5.674678325653076
ILJCNGSHKONNGT-UHFFFAOYSA-N,ILJCNGSHKONNGT,Cc1ccc(C)c(NCC(=O)c2ccc(Cl)cc2)c1,geom_drugs,True,batch7,-6.403975009918213,0.2756223678588867,0.3988192081451416,2.0027360916137695,3.1553235054016113,0.9040859937667848,1.0,1.0,0.8947368264198303,0.0,2.239213705062866,0.0,0.0,2.445091485977173,0.0,0.0,0.6527984738349915,0.0,0.0,11.0,26.0,2.0,1.0,0.0,0.1926365494728088,-6.403975009918213
ILMJRSSJCWUACP-UHFFFAOYSA-N,ILMJRSSJCWUACP,FC(F)Oc1ccccc1NC(=S)NCc1ccco1,geom_drugs,True,batch7,-4.6620707511901855,0.2815513014793396,3.072422742843628,4.101357936859131,2.3648200035095215,0.8704229593276978,0.9643957614898682,0.6460495591163635,0.550000011920929,0.0,2.3592002391815186,0.0,0.0023847606498748,5.374369144439697,0.5608336329460144,0.0077762105502188,0.7737717628479004,0.0,0.0,5.0,12.0,3.0,4.0,0.0,0.1677684187889099,-4.6620707511901855
ILPDBKNHQWMHEL-UHFFFAOYSA-N,ILPDBKNHQWMHEL,CC1=C(C#N)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1,geom_drugs,True,batch7,-6.215299606323242,0.2453040033578872,3.629702091217041,4.2474164962768555,1.5655193328857422,1.0041576623916626,1.0,1.0,0.6363636255264282,1.0,1.6804488897323608,0.0,0.0,4.0613226890563965,0.3901086747646332,0.0,1.0,0.0,0.0,6.0,22.0,2.0,2.0,0.0481666661798954,0.2057195156812667,-6.215299606323242
IMCVPHRDALQWTJ-UHFFFAOYSA-N,IMCVPHRDALQWTJ,CNC(=O)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1,geom_drugs,True,batch7,-7.173314571380615,0.296328455209732,1.5659914016723633,1.1251401901245115,2.776594638824463,0.8565447926521301,1.0,1.0,0.7894737124443054,0.0,2.1781094074249268,0.0,0.0,4.454395294189453,0.7359380722045898,0.0,0.3030002117156982,0.0,0.0,1.0,18.0,2.0,2.0,0.0163333341479301,0.1418905258178711,-7.173314571380615
IMDSRGDXQFPTIH-WQLSENKSSA-N,IMDSRGDXQFPTIH,CCc1ccc(/C=C2/C(=O)NC(=O)N2C(C)=O)cc1,geom_drugs,True,batch7,-5.172597885131836,0.3030710220336914,2.752936363220215,3.4091997146606445,1.8334568738937376,0.8381935358047485,1.0,1.0,0.7368420958518982,1.0,2.0146524906158447,0.0,0.0141906514763832,5.334013938903809,0.4876769483089447,0.0443045422434806,0.6968240737915039,0.0,0.0,9.0,23.0,2.0,0.0,0.0432000011205673,0.941159725189209,-5.172597885131836
IMIFTEWYBAUCRG-INIZCTEOSA-N,IMIFTEWYBAUCRG,C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCCC1,geom_drugs,True,batch7,-4.041083812713623,0.2464273124933242,4.191068649291992,3.935708284378052,0.9566611647605896,1.1138064861297607,0.956185221672058,0.7198113203048706,0.5,0.0,2.219667434692383,0.0,0.0151433581486344,4.458022594451904,0.184584841132164,0.0449865832924842,0.7508699297904968,0.0,0.0,7.0,13.0,3.0,0.0,0.0,0.1281865090131759,-4.041083812713623
IMOAFEHTLHVMLL-UHFFFAOYSA-N,IMOAFEHTLHVMLL,CCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl,geom_drugs,True,batch7,-6.306578159332275,0.2974655330181122,1.4624319076538086,1.3462504148483276,2.564548969268799,0.8328315615653992,1.0,1.0,0.8823529481887817,2.0,1.834067463874817,0.0,0.0166841316968202,2.049321174621582,0.1224611923098564,0.0464613512158393,0.7894713878631592,0.0,0.0,2.0,20.0,4.0,2.0,0.0868333354592323,0.2324123680591583,-6.306578159332275
IMQPAVWAYIOQNF-UHFFFAOYSA-N,IMQPAVWAYIOQNF,COC(=O)CCC(=O)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch7,-4.6222147941589355,0.3333167433738708,2.763956069946289,2.178032636642456,1.703668236732483,0.8020932078361511,0.979045271873474,0.7238799929618835,0.6470588445663452,0.0,2.1146774291992188,0.0,0.0174589585512876,2.2392170429229736,0.0041117495857179,0.0439818054437637,0.7177236676216125,0.0,0.0,3.0,15.0,4.0,2.0,0.0,0.1272770911455154,-4.6222147941589355
IMTDZBSTUUVQJV-CCEZHUSRSA-N,IMTDZBSTUUVQJV,C/C(=C\c1ccccc1)C(=O)NCCc1ccccc1,geom_drugs,True,batch7,-5.159657955169678,0.2630594372749328,3.593477964401245,3.2662415504455566,0.6521835923194885,0.9504229426383972,1.0,1.0,0.6499999761581421,0.0,2.2987470626831055,0.0,0.0,4.101963043212891,0.3307889699935913,0.0,1.0,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.175605908036232,-5.159657955169678
IMZDHUPBLTXTDJ-UHFFFAOYSA-N,IMZDHUPBLTXTDJ,Cc1noc(C)c1CN(C(=S)NC(C)C)c1ccccc1,geom_drugs,True,batch7,-4.225771427154541,0.2388201504945755,4.427755832672119,4.3297810554504395,0.6990220546722412,1.0314838886260986,0.942507803440094,0.8195165395736694,0.523809552192688,0.0,2.2653939723968506,0.0,0.0,4.673729419708252,0.4091581106185913,0.0,0.7334704399108887,0.0,0.0,7.0,15.0,2.0,2.0,0.0,0.2207948714494705,-4.225771427154541
INATXWGGHFJGIQ-UHFFFAOYSA-N,INATXWGGHFJGIQ,S=C(NC1CCCC1)N1CCN(c2ccc(Cl)cc2)CC1,geom_drugs,True,batch7,-6.672696590423584,0.2420767992734909,1.4843316078186035,1.3754929304122925,2.142717123031616,1.0533620119094849,1.0,1.0,0.7142857313156128,1.0,2.0755391120910645,0.0,0.0,2.8575098514556885,0.6381438374519348,0.0,0.6085559129714966,0.0,0.0,6.0,22.0,3.0,3.0,0.0,0.2272354513406753,-6.672696590423584
INIFTRBPKIPQCZ-UHFFFAOYSA-N,INIFTRBPKIPQCZ,CCn1c(CNC(=O)COC)nc2ccccc21,geom_drugs,True,batch7,-6.357093811035156,0.298176646232605,2.668428659439087,1.7140330076217651,1.841654896736145,0.8357275724411011,1.0,0.9711086750030518,0.7222222089767456,1.0,1.9689339399337769,0.0,0.0,4.405436992645264,0.8117802143096924,0.0,0.610145628452301,0.0,0.0,10.0,19.0,3.0,3.0,0.0,0.1746439784765243,-6.357093811035156
INKHJSKZTTYTRB-UHFFFAOYSA-N,INKHJSKZTTYTRB,CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C,geom_drugs,True,batch7,-5.260647773742676,0.3483310639858246,3.357139825820923,2.7987618446350098,2.42403507232666,0.7836272120475769,1.0,0.8495286703109741,0.7058823704719543,0.0,2.2119410037994385,0.0,0.0084279105067253,5.744564533233643,0.5077983140945435,0.0425317585468292,0.3704087436199188,0.0,0.0,6.0,18.0,3.0,1.0,0.1056666672229766,0.1304617226123809,-5.260647773742676
IOCMMFJXHNVXLH-MHWRWJLKSA-N,IOCMMFJXHNVXLH,Cc1ccc(/C=N/NC(=O)c2ccncc2)cc1,geom_drugs,True,batch7,-5.036816120147705,0.3326630592346191,0.809045135974884,1.8988659381866455,3.3131966590881348,0.7993978261947632,1.0,0.9410965442657472,0.7777777910232544,0.0,2.335992336273194,0.0,0.0,3.4282002449035645,0.4205935001373291,0.0,0.1179916709661483,0.0,0.0,1.0,16.0,3.0,0.0,0.0,0.1551634520292282,-5.036816120147705
IOJCZYQFRHHJQA-UHFFFAOYSA-N,IOJCZYQFRHHJQA,CCCN1CCC(NC2CCC(O)CC2)CC1,geom_drugs,True,batch7,-6.455949783325195,0.3165782690048218,2.335498332977295,3.519354820251465,2.525562047958374,0.9227526783943176,1.0,1.0,0.7058823704719543,0.0,2.1712238788604736,0.0,0.1040500700473785,4.085721969604492,0.3557710349559784,0.1265956461429596,1.0,1.0,0.86888587474823,8.0,27.0,2.0,2.0,0.0,0.1924216896295547,-6.455949783325195
IOKJROFMMRNCJR-UHFFFAOYSA-N,IOKJROFMMRNCJR,Cc1ccc(NC(=O)C(c2ccc(Cl)cc2Cl)N2CCCC2)cc1,geom_drugs,True,batch7,-5.039496898651123,0.2531508207321167,3.604495286941528,3.9122626781463623,1.3120216131210327,1.1444587707519531,1.0,0.94516521692276,0.5,0.0,2.1633853912353516,0.0,0.0063896072097122,6.207295894622803,0.1802005171775818,0.1225815936923027,0.5579386949539185,0.0,0.0,7.0,18.0,2.0,2.0,0.0,0.1083685457706451,-5.039496898651123
IOKLESHEGBRGIK-UHFFFAOYSA-N,IOKLESHEGBRGIK,CCc1cccc(CC)c1NC(=S)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch7,-3.299139976501465,0.152531698346138,6.648167610168457,6.339221000671387,0.7166391611099243,1.3176487684249878,0.6501182317733765,0.6501182317733765,0.2142857164144516,1.0,1.8502764701843264,0.0,0.0,7.215683937072754,0.0,0.0,0.3693034946918487,0.0,0.0,2.0,14.0,0.0,1.0,0.0,0.214370384812355,-3.299139976501465
IOMPXPSUEYRTQG-UHFFFAOYSA-N,IOMPXPSUEYRTQG,Cc1ccc(-n2c(N)c(Br)c(=O)[nH]c2=O)cc1C,geom_drugs,True,batch7,-6.708271026611328,0.3276689648628235,0.1707669198513031,1.8093461990356443,3.313030958175659,0.8172903060913086,1.0,1.0,1.0,0.0,2.1175901889801025,0.0,0.0169491004198789,2.1967215538024902,0.2082701623439788,0.0435976795852184,0.6909144520759583,0.0,0.0,5.0,17.0,5.0,1.0,0.3479999899864197,0.1837322115898132,-6.708271026611328
IOUCLFJOKCPWIG-UHFFFAOYSA-N,IOUCLFJOKCPWIG,CC(=O)c1sc(NC(C)c2ccccc2)nc1C,geom_drugs,True,batch7,-6.052303314208984,0.283713161945343,2.6319799423217773,3.833925008773804,2.237952709197998,0.8615913987159729,1.0,0.8454599976539612,0.7222222089767456,1.0,1.675118923187256,0.0,0.0,4.044551372528076,0.1585367918014526,0.0,0.6798039674758911,0.0,0.0,7.0,15.0,3.0,1.0,0.0,0.1883107870817184,-6.052303314208984
IOZLFEFPJZYFFY-UHFFFAOYSA-N,IOZLFEFPJZYFFY,CCN(CC)CCC(O)(c1ccccc1)C1CCCCC1,geom_drugs,True,batch7,-5.491253852844238,0.2428659200668335,3.6865856647491455,4.523595333099365,2.0740482807159424,1.1167885065078735,1.0,1.0,0.6190476417541504,1.0,1.7283124923706057,0.0,0.0051929242908954,6.244152069091797,0.2594745755195617,0.1053364425897598,0.8825429677963257,0.0,0.0,7.0,26.0,1.0,2.0,0.0,0.1650260537862777,-5.491253852844238
IPHDCDNNYRXYQS-UHFFFAOYSA-N,IPHDCDNNYRXYQS,CCS(=O)(=O)c1ccc(C(=O)NC)c(Cl)c1Cl,geom_drugs,True,batch7,-5.8872785568237305,0.3066346049308777,2.2729992866516113,3.4738612174987793,2.216010093688965,0.8223942518234253,1.0,1.0,0.8235294222831726,1.0,2.010063886642456,0.0,0.0,5.177313327789307,0.4087855815887451,0.0,0.7387174367904663,0.0,0.0,3.0,18.0,2.0,1.0,0.0270000007003545,0.1452500969171524,-5.8872785568237305
IPIHGFQZZHDFIH-UHFFFAOYSA-N,IPIHGFQZZHDFIH,CC1CCCN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)C1,geom_drugs,True,batch7,-5.44033670425415,0.2409225851297378,4.703287124633789,4.623742580413818,1.2839362621307373,1.0919857025146484,1.0,0.9711086750030518,0.47826087474823,1.0,1.9007550477981567,0.0,0.0,7.206110954284668,0.2449680864810943,0.0,0.5585858225822449,0.0,0.0,7.0,19.0,1.0,1.0,0.0,0.1316007226705551,-5.44033670425415
IPKYAISLSVOYDX-UHFFFAOYSA-N,IPKYAISLSVOYDX,Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C)cc1,geom_drugs,True,batch7,-5.347111701965332,0.2535252571105957,0.2507825195789337,1.6136610507965088,3.3991951942443848,1.0262938737869265,1.0,1.0,0.8571428656578064,0.0,2.354111671447754,0.0,0.0,2.2359848022460938,0.9930282831192015,0.0,0.7198578715324402,0.0,0.0,14.0,29.0,3.0,0.0,0.0,0.4901043772697449,-5.347111701965332
IPNCFWPSMJZXFO-UHFFFAOYSA-N,IPNCFWPSMJZXFO,CC(C)(C)c1csc(NC(=O)c2ccc(Br)o2)n1,geom_drugs,True,batch7,-4.253042697906494,0.2907942235469818,1.870583415031433,3.1599812507629395,2.706339120864868,0.8674695491790771,1.0,0.7449590563774109,0.7777777910232544,0.0,2.327772855758667,0.0,0.0,2.715634346008301,0.0,0.0,0.5035300254821777,0.0,0.0,3.0,11.0,4.0,1.0,0.0,0.1115882024168968,-4.253042697906494
IPSGMVQTYVHYFL-UHFFFAOYSA-N,IPSGMVQTYVHYFL,Cc1ccc(NCCC(=O)c2cccs2)cc1C,geom_drugs,True,batch7,-5.424284934997559,0.2760362327098846,2.960520029067993,4.3265838623046875,2.736433506011963,0.8777061104774475,1.0,1.0,0.6111111044883728,1.0,2.065187454223633,0.0,0.0,6.580928802490234,0.0832410454750061,0.0,0.3795504868030548,0.0,0.0,5.0,23.0,1.0,1.0,0.0,0.1372770369052887,-5.424284934997559
IPZCRVUYKCHVKH-UHFFFAOYSA-N,IPZCRVUYKCHVKH,O=C1C=C(NCCc2ccccc2)C2(CCCCC2)O1,geom_drugs,True,batch7,-5.728503704071045,0.2564004957675934,3.3764095306396484,4.301297187805176,2.878349781036377,0.9482437372207642,1.0,0.9970521926879884,0.550000011920929,1.0,1.8184269666671753,0.0,0.0064258435741066,6.030202865600586,0.3738680779933929,0.0476003400981426,0.4476381540298462,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.1325298249721527,-5.728503704071045
IPZFPROOBOUEIG-UHFFFAOYSA-O,IPZFPROOBOUEIG,CCCc1ncc(C[n+]2ccccc2C)c([NH3+])n1,geom_drugs,True,batch7,-6.868295192718506,0.3297291696071625,2.238246440887451,1.6581045389175415,2.00801420211792,0.8728601932525635,1.0,1.0,0.8333333134651184,2.0,1.702750563621521,0.0,0.1366484761238098,3.945842266082764,0.5060228109359741,0.1570370644330978,0.3731810748577118,0.0,0.0,6.0,21.0,4.0,1.0,0.0,0.124898187816143,-6.868295192718506
IQIGXCCKCMDVJZ-UHFFFAOYSA-N,IQIGXCCKCMDVJZ,CCOC(=O)C1=C(C)NC(=O)NC1c1ccco1,geom_drugs,True,batch7,-5.097289562225342,0.3476012051105499,3.0869171619415283,3.866698980331421,1.7157288789749146,0.7921433448791504,1.0,0.8973469734191895,0.7777777910232544,1.0,2.010564088821411,0.0,0.0434493161737918,3.3057994842529297,0.5223848223686218,0.0435710735619068,1.0,0.0,0.0,6.0,18.0,5.0,3.0,0.2856944501399994,0.385750263929367,-5.097289562225342
IQYRIKYSWUXORO-UHFFFAOYSA-N,IQYRIKYSWUXORO,CN(C)CCSc1nc(-c2ccccc2)nc2c1CCC2,geom_drugs,True,batch7,-4.825893402099609,0.2451683431863784,3.5734570026397705,4.4006428718566895,2.043703079223633,1.0199283361434937,1.0,0.8932783007621765,0.5714285969734192,1.0,2.0789544582366943,0.0,0.0026551347691565,6.85917854309082,0.0096414862200617,0.1509637087583542,0.9497809410095216,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.1200883314013481,-4.825893402099609
IRAADEQIXIPZBA-NTUHNPAUSA-N,IRAADEQIXIPZBA,Cc1nccn1CC(=O)N/N=C/c1cccs1,geom_drugs,True,batch7,-5.337517261505127,0.4339930415153503,1.9385918378829956,3.1199965476989746,3.013859748840332,0.7764301300048828,1.0,0.7238799929618835,0.7058823704719543,0.0,2.1117353439331055,0.0,0.1863347440958023,3.192089796066284,0.5282385349273682,0.1863376647233963,0.3051455318927765,0.0,0.0,8.0,15.0,5.0,0.0,0.0,0.1867769509553909,-5.337517261505127
IRGRKPYVXWKOPX-UHFFFAOYSA-N,IRGRKPYVXWKOPX,Cc1cc(C)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)[nH]c2c1,geom_drugs,True,batch7,-5.862710952758789,0.2400436401367187,4.238864898681641,4.861789226531982,3.424118757247925,1.215914011001587,1.0,1.0,0.5,1.0,2.089024782180786,0.0,0.0,6.2855401039123535,0.1666474938392639,0.0,0.1764666587114334,0.0,0.0,4.0,27.0,1.0,2.0,0.0,0.1747029572725296,-5.862710952758789
IRKVZYLFLQPGTO-SNVBAGLBSA-N,IRKVZYLFLQPGTO,CCCC[C@@H]1CNC(=O)C(=O)N1CC(C)(C)C,geom_drugs,True,batch7,-4.467376708984375,0.245642140507698,4.349339485168457,4.522384166717529,1.248511791229248,0.8956272602081299,0.9028269052505492,0.753892183303833,0.4705882370471954,1.0,1.887211799621582,0.0,0.0027900503482669,6.114530563354492,0.1558884084224701,0.046657271683216,0.5420817732810974,0.0,0.0,9.0,18.0,2.0,2.0,0.0,0.1559011489152908,-4.467376708984375
IRLFCKFNNDZJQF-OQLLNIDSSA-N,IRLFCKFNNDZJQF,CCCCNC(=S)N/N=C/c1ccccc1F,geom_drugs,True,batch7,-5.703591346740723,0.310100108385086,2.101243734359741,2.9761979579925537,3.341792583465576,0.8326021432876587,1.0,0.7704821825027466,0.7058823704719543,0.0,2.1541898250579834,0.0,0.0,3.9768176078796382,0.0215313676744699,0.0,0.3176360130310058,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.3399684727191925,-5.703591346740723
IRMLBVGBZYXZNV-HSZRJFAPSA-N,IRMLBVGBZYXZNV,c1ccc(C2(CN3CCNC[C@H]3Cc3cccc4ccccc34)CC2)cc1,geom_drugs,True,batch7,-5.041051387786865,0.2597169578075409,3.947049856185913,4.978316307067871,2.8097548484802246,1.2810322046279907,1.0,1.0,0.4814814925193786,0.0,2.2285449504852295,0.0,0.0215783957391977,5.980536460876465,0.4126685559749603,0.1490882039070129,0.0462095998227596,0.0,0.0,4.0,26.0,1.0,1.0,0.0,0.1357858926057815,-5.041051387786865
IRUNHOGJRPZECO-UHFFFAOYSA-N,IRUNHOGJRPZECO,COc1ccc(CNC(=S)Nc2ccccc2)cc1Cl,geom_drugs,True,batch7,-5.8903703689575195,0.2427704930305481,4.078251838684082,4.59327507019043,3.08335542678833,0.9518566131591796,1.0,0.8852009773254395,0.550000011920929,2.0,2.020681142807007,0.0,0.0,6.35264778137207,0.1598589867353439,0.0,0.6870157718658447,0.0,0.0,3.0,16.0,2.0,2.0,0.0,0.2309143394231796,-5.8903703689575195
IRVTWDPUEGSLGM-UHFFFAOYSA-N,IRVTWDPUEGSLGM,CCCCCNC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch7,-4.366091251373291,0.2436714768409729,4.084432125091553,4.848651885986328,1.8261269330978391,1.0241433382034302,1.0,0.9014156460762024,0.4545454680919647,1.0,2.0804994106292725,0.0,0.0,3.857818603515625,0.369934618473053,0.0,0.163876861333847,0.0,0.0,8.0,20.0,2.0,1.0,0.0,0.1582706421613693,-4.366091251373291
IRWCNNCGHYUGES-WUXMJOGZSA-N,IRWCNNCGHYUGES,Cc1nn(C)cc1/C=N/NC(=O)c1ccco1,geom_drugs,True,batch7,-5.3084306716918945,0.3801893889904022,2.762249231338501,3.728041648864746,2.6535804271698,0.7419354915618896,1.0,0.7238799929618835,0.7058823704719543,0.0,2.1144914627075195,0.0,0.005261717364192,5.636059284210205,0.1663930863142013,0.0463954098522663,0.6718171238899231,0.0,0.0,4.0,15.0,5.0,1.0,0.1724999994039535,0.1345516145229339,-5.3084306716918945
ISBCLDROAJZIBU-UHFFFAOYSA-N,ISBCLDROAJZIBU,Cc1ccc(NC(=O)CSc2nccn2C)cc1F,geom_drugs,True,batch7,-5.764769077301025,0.2792126536369324,2.8537566661834717,3.8152339458465576,2.0073013305664062,0.860501766204834,0.9397734999656676,0.7964256405830383,0.5789473652839661,0.0,2.113863229751587,0.0,0.0,4.283323764801025,0.3782136440277099,0.0,0.3565255999565124,0.0,0.0,8.0,15.0,2.0,2.0,0.0,0.1521432101726532,-5.764769077301025
ISDRVUBSKPMAKN-UHFFFAOYSA-N,ISDRVUBSKPMAKN,Cc1occc1C(=O)NNC(=O)c1ccccc1F,geom_drugs,True,batch7,-5.683775901794434,0.3371023535728454,1.5852293968200684,3.176790714263916,2.276441812515259,0.7934049963951111,1.0,0.8920621871948242,0.7894737124443054,0.0,2.2519969940185547,0.0,0.0,3.668933868408203,0.4304422438144684,0.0,0.7473945617675781,0.0,0.0,2.0,15.0,4.0,1.0,0.151199996471405,0.2246637940406799,-5.683775901794434
ISILGQRKZHKECV-JXAWBTAJSA-N,ISILGQRKZHKECV,CCc1n[nH]c2c1/C(=N\O)CC(c1ccccc1)C2,geom_drugs,True,batch7,-6.243894577026367,0.2882516980171203,3.387580633163452,2.528716564178467,1.7421236038208008,0.8654050230979919,1.0,1.0,0.6315789222717285,1.0,1.9715934991836548,0.0,0.0143285924568772,5.965631484985352,0.5601463913917542,0.0969733819365501,0.3852646052837372,0.0,0.0,5.0,22.0,0.0,0.0,0.0,0.1234347820281982,-6.243894577026367
ISKAUZXMBMCTFI-UVTDQMKNSA-N,ISKAUZXMBMCTFI,CN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC1=S,geom_drugs,True,batch7,-5.158090591430664,0.2411907315254211,4.500306129455566,4.682623863220215,1.2653930187225342,1.1881290674209597,0.9643957614898682,0.6719930768013,0.4583333432674408,0.0,2.198913812637329,0.0,0.0,7.635900020599365,0.4271054863929748,0.0,0.9652168154716492,0.0,0.0,2.0,12.0,3.0,1.0,0.0,0.2176467478275299,-5.158090591430664
ISLIBZLFPUGQMW-UHFFFAOYSA-N,ISLIBZLFPUGQMW,CCC(C)NC(=O)c1cnc2n(c1=O)CCS2,geom_drugs,True,batch7,-6.269066333770752,0.334796279668808,0.9922211170196532,1.4736136198043823,2.630739450454712,0.7965018153190613,1.0,0.9711086750030518,0.9411764740943908,0.0,2.299631357192993,0.0,0.0,2.6946942806243896,0.0,0.0,0.2420530021190643,0.0,0.0,3.0,18.0,5.0,1.0,0.066500000655651,0.1589660048484802,-6.269066333770752
ISUVICAVZBQLBB-UHFFFAOYSA-N,ISUVICAVZBQLBB,CCOC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1,geom_drugs,True,batch7,-6.37152099609375,0.2881801128387451,2.254957914352417,3.562101125717163,2.8090107440948486,0.961519718170166,1.0,1.0,0.75,0.0,2.1721949577331543,0.0,0.0604964606463909,4.318668842315674,0.322222888469696,0.0827182084321975,0.7703570127487183,0.0,0.0,4.0,26.0,1.0,1.0,0.0,0.153565376996994,-6.37152099609375
ITEPPWPIXHBMLB-UHFFFAOYSA-N,ITEPPWPIXHBMLB,CCN1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1,geom_drugs,True,batch7,-4.934446334838867,0.3081238269805908,1.3963545560836792,2.492506265640259,3.356550455093384,1.0194121599197388,1.0,1.0,0.7727272510528564,0.0,2.273409366607666,0.0,0.1202486008405685,2.7412431240081787,0.8053956031799316,0.1267448216676712,0.8692695498466492,0.0,0.0,13.0,27.0,5.0,3.0,0.0,0.3413922190666199,-4.934446334838867
ITFYIJMUOSWPKA-UHFFFAOYSA-N,ITFYIJMUOSWPKA,CCC(=O)NC(c1ccccc1Cl)c1c(O)ccc2ccccc12,geom_drugs,True,batch7,-5.550909996032715,0.2252785265445709,4.413315773010254,5.076351642608643,1.847517728805542,1.08332622051239,0.9766618609428406,0.8073705434799194,0.4583333432674408,2.0,1.5922192335128784,0.0,0.0,5.9496026039123535,0.0867383703589439,0.0,0.4218468368053436,0.0,0.0,5.0,13.0,2.0,2.0,0.0,0.2871972322463989,-5.550909996032715
ITKWBJOJBMUWRV-UHFFFAOYSA-N,ITKWBJOJBMUWRV,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)c1,geom_drugs,True,batch7,-5.442291736602783,0.2509657144546509,3.4522147178649902,4.4969635009765625,2.123521327972412,1.0898925065994265,1.0,0.86733478307724,0.5833333134651184,0.0,2.148792266845703,0.0,0.0,3.705755472183227,0.2536196112632751,0.0,0.8236672878265381,0.0,0.0,4.0,15.0,4.0,0.0,0.0,0.1560023725032806,-5.442291736602783
ITMBMDTZZZBFSV-UHFFFAOYSA-N,ITMBMDTZZZBFSV,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)o1,geom_drugs,True,batch7,-5.540595054626465,0.3158627450466156,2.280935525894165,3.4994311332702637,2.8845393657684326,0.8235698938369751,1.0,0.8454599976539612,0.6842105388641357,0.0,2.4058175086975098,0.0,0.0,4.7483038902282715,0.2080914378166198,0.0,0.5807568430900574,0.0,0.0,4.0,16.0,4.0,2.0,0.0093333330005407,0.1583754569292068,-5.540595054626465
ITMDMTPKWBJTJV-JTAQYXEDSA-N,ITMDMTPKWBJTJV,COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3)N3CCC[C@@]23C1=O,geom_drugs,True,batch7,-4.792456150054932,0.3089746236801147,4.334150314331055,2.8827733993530273,0.181083083152771,1.2350107431411743,1.0,1.0,0.4814814925193786,0.0,2.251373767852783,0.0,0.1309976726770401,2.837212324142456,0.8415969014167786,0.1353796869516372,0.7487407326698303,1.0,0.2492878288030624,12.0,23.0,1.0,3.0,0.0,0.2021461725234985,-4.792456150054932
ITPBAFYOOMCNQW-UHFFFAOYSA-N,ITPBAFYOOMCNQW,CC(C)NC(=S)NNc1nc2ccccc2s1,geom_drugs,True,batch7,-6.360385894775391,0.3064835965633392,1.6442526578903198,3.066215991973877,2.225838422775269,0.8226236701011658,1.0,0.6938678622245789,0.7058823704719543,1.0,1.924330472946167,0.0,0.0,2.9538984298706055,0.0,0.0,0.6680235266685486,0.0,0.0,4.0,12.0,3.0,1.0,0.0,0.199748232960701,-6.360385894775391
ITSLHTUINUQDCU-UHFFFAOYSA-N,ITSLHTUINUQDCU,CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(F)c1,geom_drugs,True,batch7,-5.122705459594727,0.2615760564804077,4.2714338302612305,5.474308967590332,2.5253825187683105,1.0741791725158691,0.975325644016266,0.7704821825027466,0.4799999892711639,0.0,2.1872363090515137,0.0,0.0364276245236396,4.037902355194092,0.3857545256614685,0.0434168465435504,0.708290696144104,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.6770423650741577,-5.122705459594727
ITVQURZJQQGRHF-KHPPLWFESA-N,ITVQURZJQQGRHF,COc1ccc(OC)c(N/C=C2/CCCCC2=O)c1,geom_drugs,True,batch7,-4.969262599945068,0.3441133201122284,3.498375415802002,4.485382080078125,1.831210255622864,0.8909534215927124,1.0,0.8973469734191895,0.6315789222717285,1.0,2.0690953731536865,0.0,0.1636262685060501,3.1990513801574707,0.7339759469032288,0.1636262983083725,1.0,0.0,0.0,9.0,18.0,3.0,2.0,0.0,0.1423570066690445,-4.969262599945068
ITXAOUGARQFJLP-RQZCQDPDSA-N,ITXAOUGARQFJLP,Fc1ccccc1NC(=S)N/N=C/c1ccccc1Br,geom_drugs,True,batch7,-5.926540374755859,0.2710043489933014,2.436084747314453,3.666958093643189,2.7738194465637207,0.9184516072273254,1.0,0.8227894902229309,0.6499999761581421,0.0,2.29895281791687,0.0,0.0,4.049673080444336,0.06205590441823,0.0,0.2602735459804535,0.0,0.0,2.0,14.0,3.0,0.0,0.0,0.1556661874055862,-5.926540374755859
IUBPKAQOGIZZMD-UHFFFAOYSA-N,IUBPKAQOGIZZMD,Cc1ccc(N2CCN(CCc3ccccc3)CC2)cc1,geom_drugs,True,batch7,-5.992891788482666,0.3018291592597961,2.155454635620117,3.3688790798187256,2.076287031173706,1.0285017490386963,1.0,1.0,0.6666666865348816,0.0,2.367661952972412,0.0,0.1076637879014015,3.902010917663574,0.4562197625637054,0.1217802464962005,0.9930852651596068,0.0,0.0,8.0,27.0,2.0,2.0,0.0,0.2033039778470993,-5.992891788482666
IUDUWXNWWRJYQM-NVNXTCNLSA-N,IUDUWXNWWRJYQM,C/C(=N/NC(=O)c1ccc(Br)s1)c1cccnc1,geom_drugs,True,batch7,-4.496063709259033,0.2824274599552154,4.650387763977051,4.26870584487915,1.0607627630233765,0.8404588103294373,0.9083669185638428,0.6979365348815918,0.5555555820465088,0.0,2.1953389644622803,0.0,0.0,5.301861763000488,0.5552406907081604,0.0,0.6816454529762268,0.0,0.0,3.0,14.0,3.0,0.0,0.0,0.1424964517354965,-4.496063709259033
IUHPNQXHCCSXCE-UHFFFAOYSA-N,IUHPNQXHCCSXCE,O=C(Nc1ccccc1C(F)(F)F)N1CCCC1c1cccnc1,geom_drugs,True,batch7,-4.572976589202881,0.2603265941143036,3.8866353034973145,3.938906669616699,1.1258028745651243,1.0118136405944824,1.0,0.8718238472938538,0.5833333134651184,0.0,2.309680461883545,0.0,0.0126890372484922,3.15566086769104,0.0,0.025390550494194,0.4934694468975067,0.0,0.0,7.0,15.0,3.0,2.0,0.0,0.7734925150871277,-4.572976589202881
IUNVXMRUYJERKH-UHFFFAOYSA-N,IUNVXMRUYJERKH,CN1CCN(S(=O)(=O)c2ccc(Br)c3ccccc23)CC1,geom_drugs,True,batch7,-4.425320625305176,0.3103970885276794,2.856056451797486,3.4762399196624756,1.7780709266662598,1.0014337301254272,1.0,1.0,0.6666666865348816,0.0,2.1663379669189453,0.0,0.1218400299549102,2.5459890365600586,0.5323958396911621,0.1355907917022705,0.4542422592639923,0.0,0.0,8.0,22.0,4.0,1.0,0.0,0.2488246113061905,-4.425320625305176
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IUPDIFIBOIPXEL-UHFFFAOYSA-N,IUPDIFIBOIPXEL,CC(C)n1nccc1NC(=O)Nc1ccccc1,geom_drugs,True,batch7,-5.3286895751953125,0.3087171614170074,3.630887269973755,4.84324836730957,2.5633203983306885,0.8249748945236206,1.0,0.7498234510421753,0.6111111044883728,1.0,1.9055572748184204,0.0,0.0083786258473992,5.161092281341553,0.1097323149442672,0.0438292734324932,0.7426996231079102,0.0,0.0,8.0,16.0,4.0,0.0,0.0,0.192414104938507,-5.3286895751953125
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IZTXOLYDQAZEMI-UHFFFAOYSA-N,IZTXOLYDQAZEMI,CCN1CCC(Nc2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch7,-5.72584342956543,0.3118176758289337,2.5027568340301514,3.58048415184021,2.737476587295532,0.9644731283187866,1.0,1.0,0.699999988079071,1.0,2.067307710647583,0.0,0.1363795697689056,3.834548950195313,0.3002922832965851,0.1508226990699768,1.0,0.0,0.0,9.0,26.0,3.0,2.0,0.0,0.1305589973926544,-5.72584342956543
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JAPPJOAYYDAARD-UHFFFAOYSA-N,JAPPJOAYYDAARD,CC1(C)Cc2ccccc2-c2nc(NN)[nH]c(=O)c21,geom_drugs,True,batch7,-5.029411315917969,0.2059370875358581,4.964557647705078,4.024140357971191,1.506972312927246,0.8420071601867676,0.6460495591163635,0.6460495591163635,0.3684210479259491,1.0,1.8583176136016848,0.0,0.0,6.3284101486206055,0.6818565726280212,0.0,0.3538605272769928,0.0,0.0,2.0,11.0,0.0,0.0,0.0,0.1569031029939651,-5.029411315917969
JAYZJQDTUHXAMC-UHFFFAOYSA-N,JAYZJQDTUHXAMC,Cc1ncoc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(C)(C)C,geom_drugs,True,batch7,-5.504761695861816,0.250338464975357,4.61107873916626,5.307239055633545,1.7950475215911863,1.1358853578567505,1.0,0.9192217588424684,0.4399999976158142,0.0,2.149380683898926,0.0,0.0,7.68485689163208,0.0042788670398294,0.0,0.1106771230697631,0.0,0.0,5.0,17.0,1.0,1.0,0.0071000000461936,0.1435601562261581,-5.504761695861816
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JBEQBHKZZYOFCW-UHFFFAOYSA-N,JBEQBHKZZYOFCW,Cc1ccccc1NC(=O)CC(=O)c1ccccc1,geom_drugs,True,batch7,-5.305992126464844,0.2990132570266723,0.4910646677017212,1.7269728183746338,3.2697720527648926,0.8515555262565613,1.0,1.0,0.8947368264198303,0.0,2.3205406665802,0.0,0.0,2.262871026992798,0.1145754233002662,0.0,0.7249729037284851,0.0,0.0,7.0,23.0,3.0,1.0,0.0,0.1175238937139511,-5.305992126464844
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JBRPHBKJUNZBKW-UHFFFAOYSA-N,JBRPHBKJUNZBKW,O=C1c2ccccc2-c2n[nH]c(=O)c3ccc(N4CCCCC4)c1c23,geom_drugs,True,batch7,-3.0151968002319336,0.1083994805812835,6.768245220184326,5.837285041809082,-1.1853142976760864,1.0479426383972168,0.4643382728099823,0.3469339311122894,0.2399999946355819,1.0,1.802651286125183,0.0,0.0,4.47092342376709,0.2953035235404968,0.0,1.0,0.0,0.0,2.0,6.0,2.0,1.0,0.0403999984264373,0.2255221605300903,-3.0151968002319336
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JBVQYYFCWYBPEE-UHFFFAOYSA-O,JBVQYYFCWYBPEE,CC([NH2+]Cc1ccco1)C(=O)N1CCc2ccccc2C1,geom_drugs,True,batch7,-6.318147659301758,0.3092133104801178,2.1823670864105225,3.2885167598724365,2.304370641708374,0.980759859085083,1.0,1.0,0.7142857313156128,1.0,2.04410982131958,0.0,0.1360803395509719,3.6990885734558105,0.6108460426330566,0.1448237895965576,1.0,0.0,0.0,8.0,25.0,3.0,2.0,0.0,0.1491051316261291,-6.318147659301758
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JCCDBGOKYFQKPW-UHFFFAOYSA-N,JCCDBGOKYFQKPW,Cc1ccc(-c2nc3ncccn3c2NC2CCCC2)o1,geom_drugs,True,batch7,-5.174572467803955,0.2388742268085479,3.6089446544647217,4.137923717498779,1.6046638488769531,0.9376917481422424,0.8920321464538574,0.6201061010360718,0.523809552192688,0.0,2.1401569843292236,0.0,0.0,3.0066440105438232,0.0,0.0,0.7232803702354431,0.0,0.0,2.0,11.0,4.0,2.0,0.0,0.1686518341302871,-5.174572467803955
JCFWNUQJKOHCFE-GXDHUFHOSA-N,JCFWNUQJKOHCFE,COc1ccc(/C(C)=N/N2CCOCC2)c(O)c1,geom_drugs,True,batch7,-6.368962287902832,0.2957777082920074,0.9128432273864746,2.2762253284454346,3.25742769241333,0.8397132754325867,1.0,1.0,0.8888888955116272,1.0,2.0639259815216064,0.0,0.0,3.586358070373535,0.2042880207300186,0.0,0.3307671546936035,1.0,0.46616131067276,8.0,25.0,4.0,2.0,0.0,0.1485162824392318,-6.368962287902832
JCLFUAPERSOZJV-UHFFFAOYSA-N,JCLFUAPERSOZJV,Cc1ccccc1NC(=O)NC1CCCCCCC1,geom_drugs,True,batch7,-5.606786251068115,0.2719405591487884,1.7768131494522097,3.2224886417388916,2.630631923675537,0.9526021480560304,1.0,1.0,0.7894737124443054,0.0,2.307500123977661,0.0,0.0207071900367736,2.8031792640686035,0.0,0.0430772416293621,0.7392638325691223,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.1395482271909713,-5.606786251068115
JCOHKTBOUMLDDO-UHFFFAOYSA-N,JCOHKTBOUMLDDO,Cc1ccc(C(C)C)c(OCCn2ccnc2C)c1,geom_drugs,True,batch7,-4.53582763671875,0.3057883977890014,2.799672365188598,3.870354890823364,2.123434066772461,0.9422222375869752,1.0,0.8754721879959106,0.5789473652839661,0.0,2.1960504055023193,0.0,0.0910487473011016,3.569864511489868,0.1032033488154411,0.1884329319000244,0.1967922300100326,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.1348895877599716,-4.53582763671875
JCSGFHVFHSKIJH-UHFFFAOYSA-N,JCSGFHVFHSKIJH,Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21,geom_drugs,True,batch7,-3.3483452796936035,0.1717785894870758,5.5073394775390625,6.666816711425781,2.205033302307129,1.0743225812911987,0.6817218661308289,0.6817218661308289,0.3199999928474426,0.0,2.321943998336792,0.0,0.0,7.576257705688477,0.2502753138542175,0.0,0.4087249040603637,0.0,0.0,1.0,11.0,0.0,0.0,0.0,0.134726196527481,-3.3483452796936035
JDDXATANLCENHL-UHFFFAOYSA-N,JDDXATANLCENHL,O=C(Nc1cccnc1N1CCOCC1)c1cccs1,geom_drugs,True,batch7,-4.335818767547607,0.2533815205097198,4.118278980255127,4.614429950714111,1.5941095352172852,0.898379921913147,0.9029000997543336,0.6719930768013,0.5,0.0,2.312819242477417,0.0,0.0,3.5066046714782715,0.3929258286952972,0.0,0.7503185868263245,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.1286533623933792,-4.335818767547607
JDEJCWAWJWGCAY-UHFFFAOYSA-N,JDEJCWAWJWGCAY,O=C(c1ccccc1-c1nc2ccccc2[nH]1)N1CCOCC1,geom_drugs,True,batch7,-5.281954765319824,0.2074907124042511,4.2653889656066895,4.882091045379639,1.4618163108825684,0.990164875984192,0.8428025841712952,0.6938678622245789,0.4347825944423675,1.0,1.9500296115875244,0.0,0.0,5.666948318481445,0.4237384498119354,0.0,1.0,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.1069110259413719,-5.281954765319824
JDLJWCPCRGZDPD-UHFFFAOYSA-N,JDLJWCPCRGZDPD,C=CCNC(=S)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch7,-5.392234802246094,0.2970204353332519,2.0016167163848877,3.335606336593628,2.198744058609009,0.9602580666542052,1.0,1.0,0.7222222089767456,0.0,2.3454513549804688,0.0,0.079643927514553,3.648692131042481,0.5617398023605347,0.0837550908327102,1.0,0.0,0.0,7.0,22.0,3.0,3.0,0.0,0.1315773427486419,-5.392234802246094
JDOKWEBHARDMTN-UHFFFAOYSA-N,JDOKWEBHARDMTN,O=C(Nc1ccc(Cl)cc1)C1=Cc2cc(Cl)ccc2OC1,geom_drugs,True,batch7,-5.14044713973999,0.2682433128356933,0.1078895255923271,1.7001491785049438,3.3950235843658447,0.9282580614089966,1.0,1.0,0.7142857313156128,0.0,2.321441650390625,0.0,0.0,1.091475486755371,0.804577112197876,0.0,0.8353804349899292,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.1236323937773704,-5.14044713973999
JDQMIEDBGMXWHK-UHFFFAOYSA-N,JDQMIEDBGMXWHK,COc1ccc(C(=O)C23CN4CN(CN(C4)C2)C3)cc1,geom_drugs,True,batch7,-6.387958526611328,0.3346008360385895,0.3144595324993133,1.9579956531524656,3.2136192321777344,0.8972042798995972,1.0,1.0,1.0,0.0,2.1038169860839844,0.0,0.1255792677402496,4.071234703063965,0.5164514780044556,0.1518206149339676,0.7489842772483826,0.0,0.0,9.0,29.0,5.0,2.0,0.0,0.1620649397373199,-6.387958526611328
JDQWDDUTBBUJRH-UHFFFAOYSA-N,JDQWDDUTBBUJRH,COc1cc(CN2CC(C)OC(C)C2)cc(OC)c1,geom_drugs,True,batch7,-4.1981425285339355,0.2816957831382751,4.341238975524902,5.327546119689941,1.693246603012085,0.9413046836853028,1.0,0.8795408606529236,0.4736842215061188,0.0,2.277602195739746,0.0,0.0370475314557552,4.647280216217041,0.0,0.1250863224267959,0.297151505947113,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.11479252576828,-4.1981425285339355
JDYAFHQNENWHAB-UHFFFAOYSA-N,JDYAFHQNENWHAB,O=Nc1ccc(NOC(=O)c2ccccc2)cc1,geom_drugs,True,batch7,-6.002144813537598,0.3819781243801117,1.3236578702926636,1.158312201499939,2.6710097789764404,0.7602580785751343,1.0,1.0,0.8888888955116272,0.0,2.266841411590576,0.0,0.0421223789453506,2.4585766792297363,0.9373171329498292,0.0483277663588523,1.0,0.0,0.0,9.0,20.0,3.0,1.0,0.0776000022888183,0.1780368685722351,-6.002144813537598
JEBABLRVONNPRZ-UHFFFAOYSA-N,JEBABLRVONNPRZ,C=CCn1c(SCc2ccccc2)nc(O)cc1=O,geom_drugs,True,batch7,-4.031343936920166,0.2916766107082367,3.4570600986480713,4.167141914367676,1.8457177877426147,0.8727455139160156,1.0,0.9711086750030518,0.5789473652839661,0.0,2.182076930999756,0.0,0.0075245168991386,5.843226432800293,0.2621312439441681,0.0863125771284103,0.7742881774902344,0.0,0.0,5.0,19.0,0.0,0.0,0.0,0.21749147772789,-4.031343936920166
JECFBCDXZUXQKI-ZROIWOOFSA-N,JECFBCDXZUXQKI,Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cccs3)S2)c1,geom_drugs,True,batch7,-5.206286430358887,0.2502686083316803,3.589038610458374,4.067866802215576,1.3029730319976809,0.9655340313911438,1.0,0.8973469734191895,0.523809552192688,1.0,1.9693851470947263,0.0,0.0,6.627750396728516,0.1461809426546096,0.0,0.7951141595840454,0.0,0.0,8.0,18.0,1.0,1.0,0.0,0.2054066807031631,-5.206286430358887
JECPTYOLILQNAT-UHFFFAOYSA-N,JECPTYOLILQNAT,CCCOc1ccc(C2=NNC(=O)CC2)cc1,geom_drugs,True,batch7,-6.129946708679199,0.3299324214458465,0.5609667301177979,2.172616481781006,3.143471956253052,0.7896487712860107,1.0,1.0,0.9411764740943908,1.0,2.01883602142334,0.0,0.0,3.105654239654541,0.7136557102203369,0.0,0.4397365152835846,1.0,0.4013882577419281,4.0,20.0,4.0,1.0,0.0,0.1325704008340835,-6.129946708679199
JEDYBQDMWCAHPI-UHFFFAOYSA-N,JEDYBQDMWCAHPI,O=C1NN=C(c2ccc(Cl)cc2)CC1c1cccc(Cl)c1,geom_drugs,True,batch7,-6.171344757080078,0.2538725137710571,2.531829833984375,2.3521456718444824,3.0538876056671143,0.9465233087539672,1.0,1.0,0.6666666865348816,1.0,1.9927594661712649,0.0,0.0,3.3339316844940186,0.6902754306793213,0.0,0.7496553659439087,0.0,0.0,3.0,17.0,3.0,0.0,0.0,0.1152425780892372,-6.171344757080078
JEEXQVRJRBVNDW-LTMIRXACSA-N,JEEXQVRJRBVNDW,O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cc4ccccc4o3)N3CCC[C@@]123,geom_drugs,True,batch7,-6.2776689529418945,0.3116726577281952,4.324850082397461,3.652081489562988,0.3771624267101288,1.174164891242981,1.0,1.0,0.5925925970077515,0.0,2.190830945968628,0.0,0.1367577612400055,3.510011911392212,0.6367236971855164,0.1400834172964096,1.0,0.0,0.0,9.0,22.0,3.0,3.0,0.0,0.1845277398824691,-6.2776689529418945
JEKAFMXYZNRSOS-UHFFFAOYSA-O,JEKAFMXYZNRSOS,C=CCOc1c(Cl)cc(C[NH2+]CCC)cc1Cl,geom_drugs,True,batch7,-4.243631839752197,0.3310132920742035,1.7637637853622437,3.098402261734009,2.2347240447998047,0.8953691720962524,1.0,1.0,0.8235294222831726,1.0,2.0188636779785156,0.0,0.1383023411035537,3.5011191368103027,0.7067645788192749,0.1414732038974762,1.0,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.1354134380817413,-4.243631839752197
JEPPSPJZVSRPFU-UHFFFAOYSA-N,JEPPSPJZVSRPFU,O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch7,-5.859287738800049,0.3304017186164856,2.5659894943237305,3.5375866889953613,2.7955167293548584,0.813763439655304,1.0,0.7198113203048706,0.6499999761581421,0.0,2.108013391494751,0.0,0.0176736190915107,4.104372978210449,0.2656762301921844,0.0433667488396167,0.4946509301662445,0.0,0.0,4.0,13.0,5.0,4.0,0.0,0.1596443802118301,-5.859287738800049
JERGUCIJOXJXHF-TVWVXWENSA-N,JERGUCIJOXJXHF,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,geom_drugs,True,batch7,-6.538865566253662,0.2500689625740051,2.4604132175445557,1.8763420581817627,2.204888820648194,1.198967695236206,1.0,1.0,0.7083333134651184,0.0,2.1815426349639893,0.0,0.0,5.653275966644287,0.363398790359497,0.0,0.629904568195343,0.0,0.0,13.0,36.0,1.0,2.0,0.0,0.1241584941744804,-6.538865566253662
JEUADLUTXMEWKG-UHFFFAOYSA-N,JEUADLUTXMEWKG,CC(C)CN(CC(C)C)C(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch7,-4.555971622467041,0.2546752691268921,1.480067253112793,2.9343411922454834,2.3941657543182373,0.9721863865852356,1.0,1.0,0.8999999761581421,2.0,2.0228490829467773,0.0,0.0343725010752677,2.290322542190552,0.9226558804512024,0.0422724299132823,0.4295906126499176,0.0,0.0,11.0,34.0,3.0,2.0,0.0,0.5007203221321106,-4.555971622467041
JEXADLPVHOPOAK-UHFFFAOYSA-N,JEXADLPVHOPOAK,N#Cc1ccccc1NC(=O)c1ccc2c(c1)OCO2,geom_drugs,True,batch7,-5.632478713989258,0.3013456761837005,3.614400863647461,5.0088911056518555,2.3813669681549072,0.8209319114685059,0.9749765992164612,0.7198113203048706,0.6000000238418579,1.0,2.0551440715789795,0.0,0.0,4.827701568603516,0.179972693324089,0.0,0.8573530912399292,0.0,0.0,2.0,13.0,4.0,2.0,0.1513333320617675,0.1430037766695022,-5.632478713989258
JFBRSCMBKQCBSZ-UHFFFAOYSA-N,JFBRSCMBKQCBSZ,COc1ccccc1C1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch7,-5.5052361488342285,0.3056488931179046,3.116107702255249,4.106525421142578,1.9101803302764893,1.0134479999542236,1.0,1.0,0.6190476417541504,0.0,2.311473608016968,0.0,0.1137082427740097,2.444356679916382,0.7554503679275513,0.1311556994915008,1.0,0.0,0.0,6.0,27.0,1.0,1.0,0.0,0.1787051856517791,-5.5052361488342285
JFFIOTZQPDAKOT-UHFFFAOYSA-N,JFFIOTZQPDAKOT,Cc1nc(Cl)sc1C(=O)NC(C)c1ccc(Cl)cc1,geom_drugs,True,batch7,-5.395810604095459,0.2729639112949371,2.090658187866211,3.2703535556793213,2.541433811187744,0.912086009979248,1.0,1.0,0.7894737124443054,0.0,2.190925359725952,0.0,0.0,2.9199788570404053,0.6478091478347778,0.0,0.6008741855621338,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1731708347797393,-5.395810604095459
JFGRJDPIJWAEGO-UHFFFAOYSA-O,JFGRJDPIJWAEGO,CC1C[NH+](CCOc2ccccc2C(C)C)CC(C)O1,geom_drugs,True,batch7,-4.620129108428955,0.2550638616085052,1.512775182723999,2.9704108238220215,2.8138630390167236,1.0419211387634275,1.0,1.0,0.75,1.0,1.834832787513733,0.0,0.0276804994791746,5.066465377807617,0.0,0.1322638392448425,0.4424168467521667,0.0,0.0,13.0,31.0,2.0,1.0,0.0,0.3054279685020447,-4.620129108428955
JFJGSDXMDSYRFY-UHFFFAOYSA-N,JFJGSDXMDSYRFY,CC1CCCC(n2cnc3cc(C(=O)O)ccc32)C1C,geom_drugs,True,batch7,-4.852677345275879,0.270238310098648,3.715942621231079,4.36425256729126,1.539558172225952,0.9309820532798768,1.0,1.0,0.6000000238418579,0.0,2.448690176010132,0.0,0.0060193026438355,6.528118133544922,0.1404379457235336,0.1919454932212829,0.437596321105957,0.0,0.0,10.0,28.0,1.0,0.0,0.0,0.1222857683897018,-4.852677345275879
JFQDHSRWWLJCBV-UHFFFAOYSA-N,JFQDHSRWWLJCBV,Cc1cc2nc(N=C(N)N)nc(C)c2cc1C,geom_drugs,True,batch7,-5.334034442901611,0.3472746014595032,0.8962491750717163,1.2551757097244265,3.1844730377197266,0.7674265503883362,1.0,0.9410965442657472,0.9411764740943908,1.0,1.936991810798645,0.0,0.0,2.4063539505004883,0.0,0.0,0.802253246307373,0.0,0.0,5.0,16.0,5.0,2.0,0.503000020980835,0.1098729521036148,-5.334034442901611
JFUFOHQSLUKCSH-UHFFFAOYSA-O,JFUFOHQSLUKCSH,CN1CCc2c1nc1ccccc1c2N=C1CCC[NH+]1Cc1ccccc1,geom_drugs,True,batch7,-6.08289909362793,0.2632859945297241,4.602511882781982,4.760045528411865,1.4452842473983765,1.22420072555542,1.0,1.0,0.4814814925193786,0.0,2.1302947998046875,0.0,0.0294472686946392,5.058062553405762,0.0,0.139609232544899,0.537560224533081,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1629778891801834,-6.08289909362793
JFXALMNQQXCXAA-UHFFFAOYSA-N,JFXALMNQQXCXAA,O=C(NCc1ccccn1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch7,-5.434323310852051,0.3013372421264648,2.5649678707122803,3.9492111206054688,2.6513125896453857,0.8648602366447449,1.0,0.8454599976539612,0.6842105388641357,0.0,2.1350295543670654,0.0,0.0205870568752288,3.643676996231079,0.0,0.0432510711252689,0.1460376977920532,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.1276202946901321,-5.434323310852051
JFZBHJLHWLTYRN-UHFFFAOYSA-N,JFZBHJLHWLTYRN,CCCc1cc(NC(=O)CCl)n(-c2ccccc2)n1,geom_drugs,True,batch7,-5.2319231033325195,0.2358232140541076,3.892677545547486,4.731534481048584,1.9605430364608765,0.8957419395446777,0.8687461018562317,0.7198113203048706,0.5263158082962036,1.0,1.973418951034546,0.0,0.0,6.996981143951416,0.0,0.0,0.16568323969841,0.0,0.0,6.0,13.0,2.0,0.0,0.0,0.1414150893688202,-5.2319231033325195
JFZSPOLGILAGQH-UHFFFAOYSA-N,JFZSPOLGILAGQH,CC(C)c1cc(C(=O)Nc2cccc(Cl)c2)no1,geom_drugs,True,batch7,-4.939380645751953,0.3136506378650665,1.91501784324646,3.0221667289733887,1.942074179649353,0.8269820809364319,1.0,0.8714034557342529,0.7222222089767456,0.0,2.1746575832366943,0.0,0.0,3.462867975234986,0.0,0.0,0.5994216799736023,0.0,0.0,7.0,17.0,4.0,2.0,0.0,0.1453651785850525,-4.939380645751953
JGJMAGYJXPIPPW-UHFFFAOYSA-O,JGJMAGYJXPIPPW,CCN1CC[NH+](c2nc(-c3cccnc3)nc3ccccc23)CC1,geom_drugs,True,batch7,-4.552117824554443,0.2021717727184295,4.535087585449219,4.9815850257873535,1.1250680685043335,1.0880860090255735,0.804593026638031,0.6201061010360718,0.4166666567325592,0.0,2.1773853302001953,0.0,4.25429898314178e-05,8.630624771118164,0.2635272145271301,0.1354805678129196,0.4606036841869354,0.0,0.0,3.0,11.0,3.0,0.0,0.0,0.1630109399557113,-4.552117824554443
JGPZOOUILAFLSU-UHFFFAOYSA-N,JGPZOOUILAFLSU,COc1ccc2nc(C)cc(N3CCN(c4ccccc4)CC3)c2c1,geom_drugs,True,batch7,-6.669210910797119,0.2404181063175201,2.7938895225524902,3.980713367462158,2.759934425354004,1.1399856805801392,1.0,1.0,0.5600000023841858,1.0,2.0530598163604736,0.0,0.0002471910556778,7.9857659339904785,0.1427647769451141,0.1516298651695251,0.2885080277919769,0.0,0.0,3.0,26.0,2.0,2.0,0.0,0.1984360367059707,-6.669210910797119
JHNLHSQSWGIDQI-UHFFFAOYSA-N,JHNLHSQSWGIDQI,COc1cc2c(cc1OC)C(c1ccccc1C(F)(F)F)CC(=O)N2,geom_drugs,True,batch7,-5.547587871551514,0.2424668073654174,3.896706342697144,4.602383136749268,1.9527705907821655,1.048831582069397,1.0,1.0,0.5600000023841858,1.0,1.7918089628219604,0.0,0.0004278802953194,6.69378662109375,0.4018975496292114,0.0090496344491839,0.7387608289718628,0.0,0.0,5.0,20.0,3.0,3.0,0.0,0.1658485680818557,-5.547587871551514
JIEDFVIAVZIRPP-UHFFFAOYSA-N,JIEDFVIAVZIRPP,CC1CN(C(=O)c2cc3cc(Br)ccc3[nH]2)CC(C)O1,geom_drugs,True,batch7,-5.389353275299072,0.2440269738435745,3.7235703468322754,4.850805282592773,2.227104425430298,0.9435698986053468,0.9580469131469728,0.8706077933311462,0.550000011920929,1.0,1.923112869262695,0.0,0.0,4.872331142425537,0.4027367532253265,0.0,0.7344358563423157,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.14338418841362,-5.389353275299072
JIISTJABFPEBEL-UHFFFAOYSA-N,JIISTJABFPEBEL,CC(C)CC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,geom_drugs,True,batch7,-5.004546165466309,0.1984536200761795,4.935708045959473,4.923465728759766,0.9723700284957886,1.1229246854782104,0.8319777846336365,0.7445386648178101,0.4000000059604645,1.0,1.9662748575210571,0.0,0.0,5.401182174682617,0.3674153685569763,0.0,0.7993201017379761,0.0,0.0,6.0,13.0,1.0,2.0,0.0,0.1475100368261337,-5.004546165466309
JILVXKZYSMHVED-UHFFFAOYSA-N,JILVXKZYSMHVED,CC1CC(NS(=O)(=O)c2cccs2)CC(C)(C)C1,geom_drugs,True,batch7,-2.9924657344818115,0.2662940919399261,1.7058429718017578,3.1087865829467773,2.6323111057281494,0.9359139800071716,1.0,0.8973469734191895,0.7777777910232544,0.0,2.3593215942382812,0.0,0.0,1.3640892505645752,0.6202350854873657,0.0,1.0,0.0,0.0,2.0,18.0,3.0,0.0,0.0,0.2290067672729492,-2.9924657344818115
JINCZECWGNQUAA-UHFFFAOYSA-N,JINCZECWGNQUAA,CC(=O)c1sc(NC(=O)c2ccccc2F)nc1C,geom_drugs,True,batch7,-5.923906326293945,0.3162386417388916,1.4221032857894895,2.773106813430786,2.832885503768921,0.8229964375495911,1.0,0.8920621871948242,0.7894737124443054,0.0,2.3635993003845215,0.0,0.0,1.5386669635772705,0.4758409261703491,0.0,1.0,0.0,0.0,2.0,15.0,3.0,0.0,0.0,0.1429661512374878,-5.923906326293945
JIOVAHOFGHXZEI-UHFFFAOYSA-N,JIOVAHOFGHXZEI,Cc1ccc(NC(=S)N(Cc2ccccc2)C(C)C)cc1,geom_drugs,True,batch7,-4.8319573402404785,0.2522535324096679,3.958488702774048,4.894198417663574,2.648818254470825,1.0492902994155884,1.0,0.7716982960700989,0.523809552192688,0.0,2.27829909324646,0.0,0.0,4.2463836669921875,0.355875015258789,0.0,1.0,0.0,0.0,8.0,15.0,2.0,2.0,0.0,0.1684274226427078,-4.8319573402404785
JIPJBTDXKJPUEH-UHFFFAOYSA-N,JIPJBTDXKJPUEH,CSc1nc(C)cc(-n2ccc(=O)[nH]c2=O)n1,geom_drugs,True,batch7,-5.5891547203063965,0.3881659805774688,2.0158956050872803,1.4375287294387815,2.1890814304351807,0.7383225560188293,1.0,0.6679243445396423,0.8235294222831726,0.0,2.3515567779541016,0.0,0.0165236964821815,2.1010942459106445,0.0149451922625303,0.0446940846741199,0.3146094381809234,0.0,0.0,3.0,11.0,6.0,0.0,0.3440000116825104,0.1442680805921554,-5.5891547203063965
JISIALSVJGRDMM-UHFFFAOYSA-N,JISIALSVJGRDMM,Cc1nc2ccc(NC(=O)N3CCOCC3)cc2s1,geom_drugs,True,batch7,-5.551028728485107,0.3061932027339935,1.3274592161178589,2.825343132019043,2.8076672554016113,0.8574910163879395,1.0,1.0,0.7894737124443054,0.0,2.3087692260742188,0.0,0.0230284109711647,1.6190215349197388,0.4274509251117706,0.0430172830820083,1.0,0.0,0.0,4.0,21.0,4.0,3.0,0.0,0.1570846140384674,-5.551028728485107
JITCIEVLVACGOO-UHFFFAOYSA-N,JITCIEVLVACGOO,O=C1CN2NC(=S)N(c3ccc(Cl)cc3)C2=CN1c1ccc(Cl)cc1,geom_drugs,True,batch7,-5.770631313323975,0.2507223188877105,3.652026414871216,3.1694610118865967,3.042652368545532,1.1030538082122805,1.0,0.9808375239372252,0.5600000023841858,0.0,2.493985891342163,0.0,0.0,1.972921371459961,0.6557959318161011,0.0,0.8045498132705688,0.0,0.0,3.0,17.0,3.0,0.0,0.0,0.1487219035625457,-5.770631313323975
JJCAIOAPURTFJY-LFIBNONCSA-N,JJCAIOAPURTFJY,O=C1NCC(=O)N(Cc2ccccc2)/C1=C/c1ccccc1,geom_drugs,True,batch7,-6.103062152862549,0.2604371607303619,3.930320024490357,3.1624042987823486,2.567690372467041,0.9645304679870604,1.0,0.94516521692276,0.5454545617103577,0.0,2.292503118515014,0.0,0.0,4.833542346954346,0.6519553065299988,0.0,0.6314260363578796,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1496069282293319,-6.103062152862549
JJSRWHRMNLSUCK-UHFFFAOYSA-N,JJSRWHRMNLSUCK,CC(C)(C)CC(=O)NC(=S)NCc1ccccc1,geom_drugs,True,batch7,-5.357444763183594,0.2717824876308441,2.5083115100860596,3.6547324657440186,2.840219497680664,0.91587096452713,1.0,0.8454599976539612,0.7222222089767456,0.0,2.10402250289917,0.0,0.0,5.510029315948486,0.144113153219223,0.0,0.6589502096176147,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.253579169511795,-5.357444763183594
JJTHSVZFHVDTNT-UHFFFAOYSA-N,JJTHSVZFHVDTNT,O=C(NCc1ccccc1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch7,-5.963468551635742,0.2869497835636139,3.3680543899536133,3.6409199237823486,1.5346894264221191,0.8756702542304993,1.0,0.8454599976539612,0.6499999761581421,0.0,2.337257623672486,0.0,0.0,4.778363227844238,0.2651972770690918,0.0,0.7914832830429077,0.0,0.0,6.0,16.0,4.0,3.0,0.0,0.1957343369722366,-5.963468551635742
JJTNJEVKKPKKLH-VUTUTYQISA-N,JJTNJEVKKPKKLH,C/C(=N/N=C/c1ccccc1O)c1ccccc1O,geom_drugs,True,batch7,-5.813277244567871,0.2968919277191162,2.727927923202514,3.350817918777466,1.8158586025238037,0.8378494381904602,1.0,0.8932783007621765,0.6842105388641357,1.0,1.9069322347640991,0.0,0.0,3.609338760375977,0.7888148427009583,0.0,1.0,1.0,0.7717446088790894,7.0,16.0,3.0,2.0,0.064750000834465,0.1336295157670974,-5.813277244567871
JJWLXRKVUJDJKG-VIFPVBQESA-N,JJWLXRKVUJDJKG,O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12,geom_drugs,True,batch7,-4.973405361175537,0.2909670174121856,3.230413913726806,2.5180060863494873,2.4506285190582275,0.8502652049064636,0.9466496706008912,0.8292453289031982,0.6000000238418579,1.0,1.9646427631378176,0.0,0.0324021689593791,5.663662433624268,0.4848838150501251,0.1477665603160858,0.6028743982315063,0.0,0.0,1.0,13.0,2.0,3.0,0.0728000029921531,0.0973971858620643,-4.973405361175537
JJZIQMPGYNVDCM-UHFFFAOYSA-N,JJZIQMPGYNVDCM,O=C1CN(C(=O)c2cc3ccccc3o2)c2ccccc2N1,geom_drugs,True,batch7,-5.116552352905273,0.2612441778182983,4.067225456237793,3.4343338012695312,2.0880393981933594,0.8963440656661987,0.9313339591026306,0.8195165395736694,0.5,0.0,2.378135681152344,0.0,0.0,3.519514322280884,0.5779352784156799,0.0,0.3139329850673675,0.0,0.0,1.0,15.0,2.0,1.0,0.0170000009238719,0.2027856260538101,-5.116552352905273
JKJHSYLSGQFDAM-UHFFFAOYSA-O,JKJHSYLSGQFDAM,O=C(CN1CCC([NH+]2CCCCC2)CC1)N1CCOCC1,geom_drugs,True,batch7,-5.567935943603516,0.2754491567611694,1.7211369276046753,1.3973455429077148,3.0231223106384277,1.0723440647125244,1.0,1.0,0.7142857313156128,1.0,2.0938549041748047,0.0,0.0756527110934257,4.372897148132324,0.5851783752441406,0.1067057773470878,0.762746274471283,0.0,0.0,10.0,31.0,4.0,3.0,0.0,0.08585936576128,-5.567935943603516
JKMUMPFNDLQXDF-UHFFFAOYSA-N,JKMUMPFNDLQXDF,Cc1cc(C)c(C(N)=O)c(Nc2ccc(F)cc2)n1,geom_drugs,True,batch7,-5.783789157867432,0.2901357412338257,3.467785596847534,4.6087212562561035,2.336144208908081,0.8325448036193848,1.0,0.8183004260063171,0.6842105388641357,2.0,1.8759589195251465,0.0,0.0,4.38766622543335,0.4065936207771301,0.0,0.164152905344963,0.0,0.0,3.0,14.0,3.0,2.0,0.1001249998807907,0.2052127569913864,-5.783789157867432
JKPFAFOFFYRBDB-UHFFFAOYSA-N,JKPFAFOFFYRBDB,C=C1CC2C(CCC3(C)C2CCC3(O)C(C)=O)C2(C)CCC(=O)C=C12,geom_drugs,True,batch7,-7.103278636932373,0.2500413656234741,2.337381362915039,3.4340498447418213,2.136238813400269,1.2178637981414795,1.0,1.0,0.7200000286102295,0.0,2.183577299118042,0.0,0.0,3.550518035888672,0.0617062263190746,0.0,0.320281833410263,1.0,0.418541669845581,6.0,34.0,2.0,1.0,0.0,0.2110132128000259,-7.103278636932373
JLALQYZNLIBRHW-UHFFFAOYSA-N,JLALQYZNLIBRHW,C=CCc1cc(C)ccc1OCCCn1ccnc1,geom_drugs,True,batch7,-4.253944396972656,0.3310557603836059,0.1981027275323867,1.7170350551605225,3.3458032608032227,0.9212616682052612,1.0,1.0,0.9473684430122375,1.0,2.036397695541382,0.0,0.1574976295232772,4.090510845184326,0.6377414464950562,0.1920321732759475,0.5507092475891113,0.0,0.0,13.0,30.0,3.0,1.0,0.0,0.2049518525600433,-4.253944396972656
JLIYFMFCJPPLLS-UHFFFAOYSA-N,JLIYFMFCJPPLLS,O=C(Cc1ccccc1)NC(Oc1ccccc1Cl)C(Cl)(Cl)Cl,geom_drugs,True,batch7,-5.371452331542969,0.2194310277700424,3.989994764328003,4.9344916343688965,1.9490077495574951,1.1064373254776,0.9150460958480836,0.7716982960700989,0.4347825944423675,1.0,1.8849724531173704,0.0,0.0,7.555363655090332,0.0269198045134544,0.0,0.5730958580970764,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.1774221062660217,-5.371452331542969
JLRIYLNGSBNQBF-UHFFFAOYSA-N,JLRIYLNGSBNQBF,O=C(Nc1ccccc1C(=O)O)c1ccc(Br)o1,geom_drugs,True,batch7,-3.7309956550598145,0.2700405418872833,5.052793979644775,3.672912120819092,1.023582935333252,0.7724444270133972,0.6670216917991638,0.5236738324165344,0.4444444477558136,0.0,2.1021084785461426,0.0,0.0,3.50009822845459,0.6758113503456116,0.0,0.2119592875242233,1.0,0.9880720973014832,7.0,8.0,2.0,4.0,0.1302666664123535,0.1879624277353286,-3.7309956550598145
JMFTVZGFMYYZNU-UHFFFAOYSA-N,JMFTVZGFMYYZNU,CSC1=C(C#N)C(CC(C)C)C(C(C)=O)=C(C)N1,geom_drugs,True,batch7,-5.723415851593018,0.2356260120868683,3.8900270462036137,3.034696340560913,1.6050654649734497,0.9272831678390504,0.9084870219230652,0.6719930768013,0.5555555820465088,1.0,1.8376966714859009,0.0,0.0,3.675646305084229,0.572571337223053,0.0,0.484368622303009,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1573668271303177,-5.723415851593018
JMGACQFWLUTIBU-XQNSMLJCSA-N,JMGACQFWLUTIBU,C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)/c1cccs1,geom_drugs,True,batch7,-5.095242023468018,0.2680560648441314,2.556532859802246,3.854720115661621,2.8992886543273926,1.181190013885498,1.0,0.9232904314994812,0.5,0.0,2.225783348083496,0.0,0.0398802757263183,4.730377674102783,0.0,0.143243059515953,0.3359173834323883,0.0,0.0,0.0,19.0,3.0,0.0,0.0,0.1268686652183532,-5.095242023468018
JMKAHOLBRXMJJT-UHFFFAOYSA-N,JMKAHOLBRXMJJT,NC(=O)NNC(=S)Nc1cccc2ccccc12,geom_drugs,True,batch7,-5.4503254890441895,0.3469425737857818,2.99951434135437,4.055126190185547,2.1980769634246826,0.8003441095352173,1.0,0.4944573938846588,0.6666666865348816,0.0,2.15495228767395,0.0,0.0332698449492454,2.2209737300872803,0.377371221780777,0.0422783270478248,0.4155231714248657,1.0,0.3006314039230346,4.0,8.0,5.0,2.0,0.3196666538715362,0.1563828289508819,-5.4503254890441895
JMNXWFGBYXLBAQ-UHFFFAOYSA-O,JMNXWFGBYXLBAQ,CCN1CC[NH+](CC(=O)N2c3ccccc3CC2C)CC1,geom_drugs,True,batch7,-6.951693534851074,0.2616443336009979,0.9524482488632202,2.3468048572540283,3.233762264251709,1.0387383699417114,1.0,1.0,0.8571428656578064,0.0,2.283052682876587,0.0,0.0197091568261384,3.709533452987671,0.0,0.0420616567134857,0.7089713215827942,0.0,0.0,7.0,31.0,3.0,2.0,0.0,0.1800842881202697,-6.951693534851074
JMSPCTGDYFVMJZ-UHFFFAOYSA-O,JMSPCTGDYFVMJZ,CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[NH+](C(C)C)C2,geom_drugs,True,batch7,-5.94683837890625,0.2009399533271789,4.652035713195801,5.027425289154053,1.559455394744873,1.1828243732452393,0.8429226875305176,0.6938678622245789,0.4000000059604645,1.0,1.7731953859329224,0.0,0.0002308850671397,7.952301502227783,0.1642724871635437,0.130765363574028,1.0,0.0,0.0,7.0,12.0,1.0,1.0,0.0,0.1208442226052284,-5.94683837890625
JMWGHQMQLFROEF-UHFFFAOYSA-N,JMWGHQMQLFROEF,O=C(Nc1cc(Cl)ccc1Cl)c1noc2c1CCCC2,geom_drugs,True,batch7,-5.562578201293945,0.2772382199764251,1.4455574750900269,3.035659074783325,2.779536247253418,0.8995268940925598,1.0,1.0,0.800000011920929,0.0,2.3593595027923584,0.0,0.0,3.252413511276245,0.0,0.0,0.6355074048042297,0.0,0.0,4.0,21.0,4.0,2.0,0.0,0.1642025858163833,-5.562578201293945
JNBGAOFFUZXLKP-UHFFFAOYSA-N,JNBGAOFFUZXLKP,CCc1nc2ccccc2c(C(=O)Nc2cccc(C)c2)c1C,geom_drugs,True,batch7,-5.212828636169434,0.2275451868772506,4.462057113647461,5.551612854003906,2.6181466579437256,1.048315405845642,0.9409895539283752,0.7976417541503906,0.4347825944423675,1.0,1.941780924797058,0.0,0.0,4.945219039916992,0.1729226857423782,0.0,0.5719214677810669,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.1424214094877243,-5.212828636169434
JNQRCHFZDNUMRU-UHFFFAOYSA-N,JNQRCHFZDNUMRU,CCCCCc1cc(O)c2c(C)cc(=O)oc2c1,geom_drugs,True,batch7,-5.346953868865967,0.2897872030735016,3.31961727142334,4.479180812835693,2.228611469268799,0.8504372835159302,1.0,1.0,0.6666666865348816,1.0,1.866018772125244,0.0,0.0003526459622662,7.292906284332275,0.0,0.0464709252119064,0.2604082822799682,0.0,0.0,5.0,24.0,1.0,2.0,0.0,0.1845836788415908,-5.346953868865967
JOVMGMZFXVTCIX-UHFFFAOYSA-N,JOVMGMZFXVTCIX,COc1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccs2)cc1,geom_drugs,True,batch7,-3.7248423099517822,0.2377170473337173,4.562080383300781,4.633172512054443,0.7743934392929077,1.221476674079895,0.9507184028625488,0.7457547783851624,0.4230769276618957,0.0,2.1645514965057373,0.0,0.0,3.726993322372437,0.3191034495830536,0.0,0.8305963277816772,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.4164202809333801,-3.7248423099517822
JOWPWSMCTDCWPN-UHFFFAOYSA-N,JOWPWSMCTDCWPN,O=C(N1CCN(CCO)CC1)N1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch7,-4.731439113616943,0.2592606842517853,3.440744400024414,2.7440755367279053,1.7586745023727417,1.1707240343093872,1.0,0.927359104156494,0.5,1.0,1.9833916425704956,0.0,0.0424821637570858,1.6456780433654783,0.475932627916336,0.0777161791920661,0.5587518811225891,0.0,0.0,11.0,21.0,5.0,3.0,0.0,0.1630188971757888,-4.731439113616943
JPNJYOMFIVRNGE-UHFFFAOYSA-N,JPNJYOMFIVRNGE,O=C(CN1C(=O)CSc2ccccc21)NC1CCCC1,geom_drugs,True,batch7,-6.0777907371521,0.2666387557983398,2.760347843170166,3.463808059692383,1.705382227897644,0.934508979320526,1.0,1.0,0.699999988079071,0.0,2.23666000366211,0.0,0.0,3.251809597015381,0.4478543400764465,0.0,0.4177771806716919,0.0,0.0,7.0,22.0,4.0,2.0,0.0,0.2118660658597946,-6.0777907371521
JPRQLZVDXAZABY-UHFFFAOYSA-N,JPRQLZVDXAZABY,CCNC(=S)N(Cc1c(C)noc1C)c1ccccc1,geom_drugs,True,batch7,-2.90665864944458,0.2173199355602264,4.326642036437988,3.636270761489868,1.4139400720596311,0.9734193682670592,0.8331938982009888,0.7716982960700989,0.449999988079071,0.0,2.2339584827423096,0.0,0.0,3.5661113262176514,0.7667754888534546,0.0,0.7482138276100159,0.0,0.0,5.0,15.0,1.0,2.0,0.0,1.0,-2.90665864944458
JQCSBRXVQFKSAI-UHFFFAOYSA-N,JQCSBRXVQFKSAI,C=CCn1c(-c2c(C)nc3cc(C)ccn23)n[nH]c1=S,geom_drugs,True,batch7,-4.457243919372559,0.2774609923362732,3.9288177490234375,4.524787902832031,1.8169951438903809,0.9072401523590088,1.0,0.8932783007621765,0.6000000238418579,1.0,1.6673469543457031,0.0,0.0286962613463401,5.351780414581299,0.0711150094866752,0.1826284676790237,0.4950552880764007,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.1354066133499145,-4.457243919372559
JQJQITAXSYCQJD-UHFFFAOYSA-N,JQJQITAXSYCQJD,Cc1ccccc1OC(C)C(=O)NC1CCCC1,geom_drugs,True,batch7,-5.433619022369385,0.2720003128051758,3.011604070663452,3.804860830307007,2.139153480529785,0.8871684670448303,1.0,1.0,0.7222222089767456,1.0,2.0523951053619385,0.0,0.0,4.706088066101074,0.2861821949481964,0.0,0.5419739484786987,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1798242777585983,-5.433619022369385
JQNXJDUQDSHTLR-UHFFFAOYSA-N,JQNXJDUQDSHTLR,CSc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1,geom_drugs,True,batch7,-6.366682529449463,0.3066220283508301,3.133610725402832,4.032852649688721,2.2086949348449707,1.0350394248962402,1.0,1.0,0.5909090638160706,1.0,1.953741431236267,0.0,0.1414225250482559,2.931927442550659,0.6231462955474854,0.143986240029335,1.0,0.0,0.0,2.0,21.0,1.0,2.0,0.0,0.1426955014467239,-6.366682529449463
JQYLHQXGXNBYDC-OVCLIPMQSA-N,JQYLHQXGXNBYDC,Cc1ccc(C(=O)N/N=C/c2ccoc2)cc1C,geom_drugs,True,batch7,-5.269626140594482,0.3239763081073761,3.1938319206237793,4.166877746582031,2.5447380542755127,0.8115555644035339,1.0,0.8973469734191895,0.6666666865348816,0.0,2.118457078933716,0.0,0.0,4.002979755401611,0.0,0.0,0.3255760073661804,0.0,0.0,5.0,18.0,3.0,0.0,0.0,0.2115257680416107,-5.269626140594482
JQZDQYZPPDXXIH-UHFFFAOYSA-N,JQZDQYZPPDXXIH,Cc1noc(C)c1S(=O)(=O)Nc1ccccc1Cl,geom_drugs,True,batch7,-3.6005587577819824,0.2934686541557312,3.2650392055511475,2.5657570362091064,1.8893526792526243,0.8190968036651611,0.9385724067687988,0.7076653242111206,0.6111111044883728,1.0,2.0120270252227783,0.0,0.0,3.668512105941773,0.5809722542762756,0.0,0.8448519110679626,0.0,0.0,6.0,12.0,2.0,1.0,0.0813333317637443,0.2357111126184463,-3.6005587577819824
JRFUCMQMCWVYBJ-UHFFFAOYSA-N,JRFUCMQMCWVYBJ,N#Cc1ccc(NC(=O)CN2CCCC2)cc1Cl,geom_drugs,True,batch7,-6.040052890777588,0.3242182731628418,2.7283310890197754,3.0369210243225098,1.2687126398086548,0.8375340700149536,1.0,0.8292453289031982,0.7222222089767456,1.0,1.852526307106018,0.0,0.0603032149374485,4.932165145874023,0.507191002368927,0.1276745796203613,1.0,0.0,0.0,6.0,13.0,3.0,2.0,0.0,0.2802450358867645,-6.040052890777588
JRSWBKAZGSLQMZ-UHFFFAOYSA-N,JRSWBKAZGSLQMZ,Cn1ccnc1SCC(=O)N(C1CCCCC1)C1CCCCC1,geom_drugs,True,batch7,-4.366894245147705,0.2568930983543396,2.9859819412231445,4.109363079071045,2.1674296855926514,1.1722724437713623,1.0,0.9232904314994812,0.6086956262588501,0.0,2.1215410232543945,0.0,0.0150109995156526,0.3275360763072967,0.993795931339264,0.1181016266345977,1.0,1.0,0.8533761501312256,9.0,19.0,4.0,1.0,0.0,0.2925412654876709,-4.366894245147705
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JSAFZNSSVSZCBE-UHFFFAOYSA-N,JSAFZNSSVSZCBE,O=C(Nc1ccc2c(c1)OCCO2)c1cc(F)c(F)cc1Cl,geom_drugs,True,batch7,-5.918039798736572,0.2658615112304687,3.973935127258301,3.970577955245972,0.6569778919219971,0.9033978581428528,1.0,0.8454599976539612,0.5454545617103577,1.0,1.9127463102340696,0.0,0.0,4.998249053955078,0.40082448720932,0.0,0.5102282762527466,0.0,0.0,8.0,15.0,3.0,3.0,0.0,0.1628080755472183,-5.918039798736572
JSCQFXIASPPGKB-UHFFFAOYSA-N,JSCQFXIASPPGKB,CC1(C)Cc2c(sc3c2c(N)nc(=S)n3Cc2ccccc2)CO1,geom_drugs,True,batch7,-4.628489017486572,0.22042016685009,5.297661304473877,6.294154167175293,1.9578787088394165,1.110451579093933,0.9192348718643188,0.7757669687271118,0.375,1.0,2.055291175842285,0.0,0.0,8.299981117248535,0.0990218222141265,0.0,0.5945691466331482,0.0,0.0,6.0,17.0,1.0,2.0,0.0,0.1322795897722244,-4.628489017486572
JSCYLPZWBFRBMI-UHFFFAOYSA-N,JSCYLPZWBFRBMI,O=C(CN1CCOc2ccccc21)NCc1cccs1,geom_drugs,True,batch7,-5.739238262176514,0.2713561356067657,2.821479558944702,3.3698508739471436,1.6208122968673706,0.9172759652137756,1.0,0.9970521926879884,0.699999988079071,0.0,2.31306791305542,0.0,0.0,3.2046597003936768,0.0,0.0,0.5857710838317871,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.14209845662117,-5.739238262176514
JSLKMBWLOJDPSS-MDZDMXLPSA-N,JSLKMBWLOJDPSS,O=C(/C=C/c1cccc(Cl)c1)NCc1ccccc1,geom_drugs,True,batch7,-5.601808547973633,0.2829591631889343,2.3409583568573,3.7760262489318848,2.1818721294403076,0.8848458528518677,1.0,1.0,0.6842105388641357,0.0,2.315159559249878,0.0,0.0,2.709646224975586,0.6911360621452332,0.0,0.6833226084709167,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1478694826364517,-5.601808547973633
JSZTYNSVTXTYHG-UHFFFAOYSA-N,JSZTYNSVTXTYHG,CC1(C)CC(=O)c2sc(NC(=O)C3CC3)nc2C1,geom_drugs,True,batch7,-6.7609543800354,0.2908416390419006,2.0505876541137695,3.6521847248077393,2.4165544509887695,0.8482580780982971,1.0,0.9970521926879884,0.8333333134651184,1.0,1.860647678375244,0.0,0.0,5.5173540115356445,0.3148831129074096,0.0,0.814274787902832,0.0,0.0,8.0,20.0,4.0,1.0,0.0,0.1408769637346267,-6.7609543800354
JTFFVIBKHIYKCR-UHFFFAOYSA-N,JTFFVIBKHIYKCR,COc1ccc(OC)c(NC(=O)c2cccnc2)c1,geom_drugs,True,batch7,-5.132122039794922,0.2686186730861664,3.676523208618164,4.842252731323242,2.0593411922454834,0.8353548645973206,0.880858302116394,0.6201061010360718,0.5789473652839661,1.0,1.7988431453704834,0.0,0.0,3.9197187423706055,0.2455294728279113,0.0,0.533171534538269,0.0,0.0,1.0,11.0,4.0,1.0,0.006000000052154,0.1818772554397583,-5.132122039794922
JTFUBGFRNDAEOL-UHFFFAOYSA-N,JTFUBGFRNDAEOL,Cc1ccsc1C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,-5.933434009552002,0.2788840532302856,2.503591537475586,1.9859306812286377,2.8429694175720215,0.9279713034629822,1.0,1.0,0.699999988079071,1.0,1.9918824434280396,0.0,0.0456984229385852,5.269473075866699,0.3706367611885071,0.1333188116550445,0.1260768771171569,0.0,0.0,8.0,23.0,3.0,1.0,0.0,0.1722956746816635,-5.933434009552002
JTIXKECNYKAYAQ-UHFFFAOYSA-N,JTIXKECNYKAYAQ,N#Cc1c(NC(=O)c2ccncc2)sc2c1CCC2,geom_drugs,True,batch7,-5.506138324737549,0.3039640784263611,3.646958351135254,4.308805465698242,1.4230087995529177,0.8264946341514587,1.0,0.8195165395736694,0.6842105388641357,1.0,1.6913825273513794,0.0,0.0,5.0535759925842285,0.3578434884548187,0.0,0.6778402924537659,0.0,0.0,5.0,15.0,3.0,1.0,0.0722500011324882,0.1703098267316818,-5.506138324737549
JTNFHHXNNYOWKN-UHFFFAOYSA-N,JTNFHHXNNYOWKN,O=C(CS(=O)c1cccc(C(F)(F)F)c1)Nc1ccccc1Cl,geom_drugs,True,batch7,-5.7770490646362305,0.2563667297363281,2.2353546619415283,3.350815534591675,2.3758134841918945,0.9949247241020204,1.0,1.0,0.695652186870575,0.0,2.2870938777923584,0.0,0.0002617222780827,7.064517021179199,0.3423601686954498,0.0109479464590549,0.7042344808578491,0.0,0.0,0.0,18.0,3.0,1.0,0.0,0.1869990825653076,-5.7770490646362305
JTQRQEIOJGAXEW-UHFFFAOYSA-N,JTQRQEIOJGAXEW,CCOc1ccccc1NC(=S)NC(=O)C1CC1,geom_drugs,True,batch7,-4.16530179977417,0.2450304329395294,5.102835178375244,5.729564666748047,2.4981634616851807,0.8587813377380371,0.8794939517974854,0.7976417541503906,0.5,2.0,1.9641249179840088,0.0,0.0,8.706713676452637,0.0,0.0,0.1551803350448608,0.0,0.0,3.0,16.0,1.0,3.0,0.0,0.1475386321544647,-4.16530179977417
JTYAUFOGOOURMU-UHFFFAOYSA-N,JTYAUFOGOOURMU,O=c1cc(CNCCCO)c2ccccc2[nH]1,geom_drugs,True,batch7,-3.7987101078033447,0.2907494604587555,4.578684329986572,5.318617343902588,1.6862517595291138,0.7865806221961975,0.6459426283836365,0.4507078230381012,0.3529411852359772,1.0,1.8483787775039673,0.0,0.1044325903058052,3.754698038101196,0.5302794575691223,0.1127828508615493,1.0,0.0,0.0,3.0,10.0,2.0,2.0,0.0426666662096977,0.1413647830486297,-3.7987101078033447
JUCKZEYXIMXWHA-UHFFFAOYSA-N,JUCKZEYXIMXWHA,Cc1cc(C)c(S(=O)(=O)NCc2cccs2)cc1C,geom_drugs,True,batch7,-5.607913494110107,0.2678573727607727,0.1807928830385208,1.722685933113098,3.381124496459961,0.929720401763916,1.0,1.0,0.8947368264198303,0.0,2.2692089080810547,0.0,0.0,2.708683490753174,0.0,0.0,0.6811506152153015,0.0,0.0,8.0,21.0,3.0,0.0,0.0,0.2353272438049316,-5.607913494110107
JUXNYQBOUPTYRJ-ACAGNQJTSA-N,JUXNYQBOUPTYRJ,O=c1[nH]ncc(N/N=C\c2ccncc2)c1Cl,geom_drugs,True,batch7,-4.230247974395752,0.3667685985565185,2.8275628089904785,2.5052361488342285,2.356081008911133,0.7275698781013489,0.909851372241974,0.5560731887817383,0.7058823704719543,0.0,2.4567723274230957,0.0,0.0,3.0527825355529785,0.0,0.0,0.6615766286849976,0.0,0.0,4.0,8.0,5.0,0.0,0.3198611140251159,0.135297954082489,-4.230247974395752
JVDNHGVLKRELPZ-UHFFFAOYSA-N,JVDNHGVLKRELPZ,O=C1CN(C(=O)c2ccccc2F)C(c2ccccc2)c2cc(Cl)ccc2N1,geom_drugs,True,batch7,-5.0641045570373535,0.2008081525564193,5.292826175689697,5.609441757202148,1.4529584646224976,1.1945806741714478,0.8429226875305176,0.7554835677146912,0.3571428656578064,1.0,2.0867676734924316,0.0,0.0,7.84987211227417,0.0272305086255073,0.0,0.2275954931974411,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.2012599259614944,-5.0641045570373535
JVFRXJMJJBGRRB-UHFFFAOYSA-N,JVFRXJMJJBGRRB,CCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1,geom_drugs,True,batch7,-6.015645503997803,0.2490429431200027,1.594910740852356,1.230342984199524,2.9328067302703857,0.9732759594917296,1.0,1.0,0.699999988079071,1.0,1.8599915504455569,0.0,0.0,4.72582483291626,0.726212739944458,0.0,0.3291898071765899,0.0,0.0,5.0,23.0,0.0,1.0,0.0,0.1621316969394683,-6.015645503997803
JVFWLCIVAGKGRU-UHFFFAOYSA-N,JVFWLCIVAGKGRU,NC(=O)C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch7,-6.292752265930176,0.2517345547676086,3.665650367736816,4.6657490730285645,2.207332134246826,0.8846451640129089,0.8952300548553467,0.8077909350395203,0.5714285969734192,1.0,1.7123799324035645,0.0,0.0108534805476665,2.6049976348876953,0.0,0.0118578812107443,0.5615376234054565,1.0,0.291777104139328,5.0,13.0,1.0,1.0,0.0,0.1739049851894378,-6.292752265930176
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KAVUUOXITZCINW-UHFFFAOYSA-N,KAVUUOXITZCINW,CC1(C)NC(=O)N(CNc2cc(Cl)ccc2Cl)C1=O,geom_drugs,True,batch7,-5.94411563873291,0.2922067940235138,2.067707777023315,1.5132821798324585,2.510249137878418,0.8820358514785767,1.0,0.8973469734191895,0.7368420958518982,1.0,2.040315628051758,0.0,0.0401334054768085,2.6112136840820312,0.8250961899757385,0.0437668375670909,0.678361713886261,0.0,0.0,13.0,18.0,5.0,2.0,0.0240000002086162,0.1439862251281738,-5.94411563873291
KAXKGOOKBJMXNP-UHFFFAOYSA-N,KAXKGOOKBJMXNP,Cc1ccc(NC2c3ncccc3C(=O)N2C2CCCCC2)cc1C,geom_drugs,True,batch7,-5.438436031341553,0.2501757740974426,4.144770622253418,4.877053737640381,2.0818066596984863,1.1627240180969238,1.0,1.0,0.5199999809265137,0.0,2.1461551189422607,0.0,0.0,6.646859645843506,0.3040183484554291,0.0,0.8382542133331299,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1718432456254959,-5.438436031341553
KBAKFQWFCALQPM-UHFFFAOYSA-O,KBAKFQWFCALQPM,O=C(CCC[NH+]1Cc2ccccc2C1)c1ccc(F)cc1,geom_drugs,True,batch7,-5.73878812789917,0.2879010736942291,1.2530198097229004,2.7832863330841064,2.630204916000366,0.9557275772094728,1.0,1.0,0.761904776096344,0.0,2.4145278930664062,0.0,0.0575215779244899,4.221594333648682,0.0,0.1493393182754516,1.0,0.0,0.0,8.0,24.0,2.0,0.0,0.0,0.1221188306808471,-5.73878812789917
KBBPCAFNLRNHHW-UHFFFAOYSA-O,KBBPCAFNLRNHHW,CCc1ccc(C(=O)C[NH+]2CCSC2=N)cc1,geom_drugs,True,batch7,-6.721704006195068,0.3391140103340149,0.5491801500320435,1.4289618730545044,3.1107065677642822,0.8356702327728271,1.0,1.0,0.8823529481887817,1.0,2.0906450748443604,0.0,0.0908942073583602,4.297882080078125,0.5089970827102661,0.1228584051132202,0.6235531568527222,0.0,0.0,5.0,20.0,2.0,0.0,0.0,0.12047079205513,-6.721704006195068
KBCVIPPCPYEZIH-UHFFFAOYSA-N,KBCVIPPCPYEZIH,CC(C)N(Cc1ccccc1)C(=S)Nc1ccc(F)cc1,geom_drugs,True,batch7,-5.043376445770264,0.2447390407323837,3.056096076965332,3.8783152103424072,2.278700590133667,1.0103799104690552,1.0,1.0,0.6666666865348816,1.0,1.9067227840423584,0.0,0.0,4.313514709472656,0.2959416210651397,0.0,0.6553769111633301,0.0,0.0,8.0,25.0,2.0,2.0,0.0,0.331433355808258,-5.043376445770264
KBJGLIJMWJNSKP-UHFFFAOYSA-N,KBJGLIJMWJNSKP,O=C(NCCc1ccccc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch7,-5.410783290863037,0.2858833968639374,0.2908873558044433,1.5146667957305908,3.1995036602020264,0.8780502080917358,1.0,1.0,0.75,0.0,2.2759885787963867,0.0,0.0,2.4943151473999023,0.0,0.0,0.4623855650424957,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1744380593299865,-5.410783290863037
KBPHACZLQCYTHO-XNTDXEJSSA-N,KBPHACZLQCYTHO,O=C(N/N=C/C1CC=CCC1)c1ccccc1O,geom_drugs,True,batch7,-5.506013870239258,0.3162198066711426,2.8034043312072754,2.0809857845306396,2.5062644481658936,0.823025107383728,1.0,0.8495286703109741,0.6111111044883728,0.0,2.114176988601685,0.0,0.0,3.6910629272460938,0.9203901290893556,0.0,0.5629186034202576,1.0,0.6555148959159851,6.0,18.0,3.0,1.0,0.0211249999701976,0.1066613867878913,-5.506013870239258
KBROTVKNGBIPGT-UHFFFAOYSA-N,KBROTVKNGBIPGT,Cc1cc(OCCn2ccnc2)cc(C(C)C)c1,geom_drugs,True,batch7,-6.088250637054443,0.3033459484577179,0.7019702792167664,1.3556194305419922,3.0794713497161865,0.8825806379318237,1.0,1.0,0.8888888955116272,1.0,2.09299898147583,0.0,0.0654039829969406,5.277162551879883,0.4459416270256042,0.1923341751098632,0.4304563105106354,0.0,0.0,10.0,30.0,2.0,1.0,0.0,0.3061912953853607,-6.088250637054443
KBUVFTNXUZAZSD-UHFFFAOYSA-N,KBUVFTNXUZAZSD,O=C(CC1CC2CCC1C2)NC1CCCCCCC1,geom_drugs,True,batch7,-5.608338356018066,0.2557072639465332,1.0500617027282717,2.462859630584717,2.945800304412842,1.000057339668274,1.0,1.0,0.8947368264198303,0.0,2.318754196166992,0.0,0.0,1.9736840724945068,0.3392646014690399,0.0,0.8278022408485413,0.0,0.0,10.0,36.0,2.0,1.0,0.0,0.2375281900167465,-5.608338356018066
KCONULKYTRNOGM-UHFFFAOYSA-N,KCONULKYTRNOGM,COc1cc(NC(=O)C2CCCCC2)c2ncccc2c1,geom_drugs,True,batch7,-5.182053089141846,0.2505491971969604,4.125216484069824,4.656930923461914,1.2632752656936646,0.9638709425926208,1.0,0.8754721879959106,0.4761904776096344,1.0,1.857105731964111,0.0,0.0,3.3363595008850098,0.458394706249237,0.0,0.6419172286987305,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.1401965469121933,-5.182053089141846
KCWLGUGXYKTCOT-UHFFFAOYSA-N,KCWLGUGXYKTCOT,Cc1ccc(F)cc1NC(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1,geom_drugs,True,batch7,-5.835114479064941,0.2850477397441864,3.3495802879333496,4.488228797912598,2.6648428440093994,1.315784931182861,1.0,1.0,0.5666666626930237,0.0,2.1948282718658447,0.0,0.0778788030147552,3.844694137573242,0.3935896456241607,0.086406372487545,0.4405294060707092,0.0,0.0,4.0,26.0,4.0,2.0,0.0,0.1656194627285003,-5.835114479064941
KCYICFDDYXJKFK-UHFFFAOYSA-N,KCYICFDDYXJKFK,COC(=O)c1c(N)c(C#N)c(C)n1-c1ccccc1,geom_drugs,True,batch7,-3.6769189834594727,0.2123581022024154,5.690145492553711,5.631208896636963,0.5631716847419739,0.8317705988883972,0.6433921456336975,0.468513935804367,0.4210526347160339,1.0,1.9735498428344729,0.0,0.0019822448957711,6.356196403503418,0.2624311745166778,0.0478356294333934,0.6426692008972168,0.0,0.0,2.0,7.0,2.0,2.0,0.1402666717767715,0.1477543860673904,-3.6769189834594727
KDCUFBMXQXKFKZ-UHFFFAOYSA-N,KDCUFBMXQXKFKZ,COc1ccc(-c2nc(N)n(C(C)=O)n2)cc1,geom_drugs,True,batch7,-6.532894611358643,0.3724335432052612,1.1648918390274048,1.492598533630371,2.929246187210083,0.7362006902694702,1.0,0.8932783007621765,0.8235294222831726,1.0,1.9442272186279297,0.0,0.0,4.179097652435303,0.6559270620346069,0.0,0.389332503080368,0.0,0.0,4.0,15.0,4.0,2.0,0.2558888792991638,0.1580809503793716,-6.532894611358643
KDFDPMQMBQJGJO-UHFFFAOYSA-N,KDFDPMQMBQJGJO,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,geom_drugs,True,batch7,-6.391549587249756,0.2871679663658142,2.3219354152679443,3.514491319656372,2.0377466678619385,0.9242437481880188,1.0,1.0,0.7272727489471436,0.0,2.254743814468384,0.0,0.0396249443292617,2.6011180877685547,0.0,0.0866841375827789,0.7455177307128906,0.0,0.0,10.0,23.0,1.0,3.0,0.0,0.1191443651914596,-6.391549587249756
KDFKDDRPYODKEM-UHFFFAOYSA-N,KDFKDDRPYODKEM,CCOC(=O)c1cc(C)sc1NC(=O)C1CCC1,geom_drugs,True,batch7,-3.4650590419769287,0.2564963400363922,4.267238140106201,4.282992839813232,1.0986262559890747,0.8676415681838989,0.8550818562507629,0.6241747736930847,0.5,0.0,2.3046681880950928,0.0,0.0044778133742511,6.261343479156494,0.3958553373813629,0.0466228649020195,0.7775840163230896,0.0,0.0,4.0,13.0,2.0,2.0,0.0,0.1448893100023269,-3.4650590419769287
KDNCGVNFVYUVOF-JYRVWZFOSA-N,KDNCGVNFVYUVOF,O=C(N/N=C1/CCSC1)c1cc(Br)ccc1O,geom_drugs,True,batch7,-4.430170059204102,0.2361512780189514,5.5163164138793945,5.770187854766846,1.8929343223571775,0.8034408688545227,0.6257061958312988,0.4507078230381012,0.3529411852359772,0.0,2.2143149375915527,0.0,0.0,6.522572040557861,0.2342790812253952,0.0,0.5094285011291504,0.0,0.0,1.0,10.0,1.0,0.0,0.0070416666567325,0.1368553936481475,-4.430170059204102
KDOJIUDRKBXHGD-UHFFFAOYSA-N,KDOJIUDRKBXHGD,O=C(NNC(=O)c1ccccc1Cl)c1ccccc1Cl,geom_drugs,True,batch7,-5.87850284576416,0.2818599939346313,1.8221598863601685,1.3486840724945068,2.1763975620269775,0.8875125646591187,1.0,0.85518878698349,0.699999988079071,0.0,2.192265272140503,0.0,0.0,1.4452102184295654,0.5637513995170593,0.0,1.0,1.0,0.702728807926178,5.0,14.0,4.0,0.0,0.0,0.1854157894849777,-5.87850284576416
KDZAROCPKYHUQS-UHFFFAOYSA-N,KDZAROCPKYHUQS,COc1cc(C)c(CN2CCCCC2CO)cc1C,geom_drugs,True,batch7,-6.2902350425720215,0.2595913112163543,3.2653801441192627,4.208547115325928,1.7628737688064575,0.9657921195030212,1.0,1.0,0.6315789222717285,1.0,2.0145421028137207,0.0,0.0208126045763492,5.363755226135254,0.2809572219848633,0.1341777294874191,0.8497815132141113,0.0,0.0,9.0,24.0,2.0,3.0,0.0,0.2069557458162307,-6.2902350425720215
KEBWQOKEYWRUAU-UHFFFAOYSA-N,KEBWQOKEYWRUAU,CC(C)(C)NC(NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl,geom_drugs,True,batch7,-5.250330924987793,0.2423886060714721,2.810338020324707,3.7622244358062744,2.10847806930542,1.0463656187057495,1.0,1.0,0.699999988079071,1.0,2.016921043395996,0.0,0.0,3.428654670715332,0.0,0.0,0.4865242540836334,0.0,0.0,3.0,22.0,3.0,1.0,0.0,0.2276597321033477,-5.250330924987793
KEDCFLQUPOQSMN-UHFFFAOYSA-N,KEDCFLQUPOQSMN,O=[N+]([O-])c1ccc(N2CCCC2)cc1NC1CC1,geom_drugs,True,batch7,-5.743707656860352,0.3033380508422851,3.4576737880706787,2.61259388923645,1.5240670442581177,0.827469527721405,1.0,1.0,0.6111111044883728,1.0,1.953460454940796,0.0,0.0,3.846000194549561,0.7321309447288513,0.0,0.7673056721687317,0.0,0.0,2.0,21.0,1.0,2.0,0.0,0.2206196039915084,-5.743707656860352
KEDKUNDQJRZHCY-UHFFFAOYSA-N,KEDKUNDQJRZHCY,COc1cc(OC)c(CN2CCCN(C)CC2)cc1Br,geom_drugs,True,batch7,-5.940740585327148,0.3072181046009063,0.5401963591575623,2.185515880584717,3.3088433742523193,1.0240286588668823,1.0,1.0,0.8500000238418579,0.0,2.217672109603882,0.0,0.1189748421311378,3.783329486846924,0.6597159504890442,0.1295387893915176,0.8453839421272278,0.0,0.0,13.0,30.0,4.0,3.0,0.0,0.2182041555643081,-5.940740585327148
KEILRQNJLXIUMO-BUHFOSPRSA-N,KEILRQNJLXIUMO,O=C(/C=C/c1ccccc1)NC1CCCc2ccccc21,geom_drugs,True,batch7,-5.748488903045654,0.2109682708978653,5.1074395179748535,5.795302867889404,1.0807785987854004,0.9696344137191772,0.8454599976539612,0.8454599976539612,0.4285714328289032,1.0,1.7038614749908447,0.0,0.0,5.242855072021484,0.3217550814151764,0.0,0.3909460604190826,0.0,0.0,4.0,16.0,0.0,0.0,0.0,0.1276758015155792,-5.748488903045654
KELJQNISZPELDA-UHFFFAOYSA-N,KELJQNISZPELDA,NC(=O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,geom_drugs,True,batch7,-7.743927478790283,0.294777899980545,0.61116623878479,2.287520170211792,3.1914329528808594,0.8414050340652466,1.0,1.0,0.8888888955116272,1.0,1.6851845979690552,0.0,0.0,2.835174083709717,0.0,0.0,0.585283100605011,0.0,0.0,5.0,27.0,2.0,1.0,0.0283333342522382,0.177277460694313,-7.743927478790283
KEMCGDXFGTUWPU-UHFFFAOYSA-N,KEMCGDXFGTUWPU,O=C(CSC1CCCCC1)Nc1ccccc1Br,geom_drugs,True,batch7,-5.358571529388428,0.2583350837230682,2.109123706817627,3.0546061992645264,3.035801410675049,0.9279139637947084,1.0,1.0,0.6666666865348816,1.0,2.054354190826416,0.0,0.0,3.395512104034424,0.0,0.0,0.8973698019981384,0.0,0.0,10.0,23.0,2.0,1.0,0.0,0.1542875170707702,-5.358571529388428
KEOBJIRCYQSQQZ-UHFFFAOYSA-N,KEOBJIRCYQSQQZ,COc1cc2c(cc1OC)C(c1cccc(C)c1)CC(=O)N2,geom_drugs,True,batch7,-5.834941864013672,0.2464692294597625,3.983350992202759,4.882893085479736,1.9698904752731323,0.992946207523346,1.0,0.8714034557342529,0.5454545617103577,1.0,2.0668344497680664,0.0,0.0,4.740514278411865,0.5845372080802917,0.0,0.8125512599945068,0.0,0.0,7.0,17.0,3.0,3.0,0.0,0.1406408995389938,-5.834941864013672
KFAYLGCSTUTEDG-UHFFFAOYSA-N,KFAYLGCSTUTEDG,Clc1ccccc1OCCCCN1CCCC1,geom_drugs,True,batch7,-5.882616996765137,0.3083805441856384,0.9767038226127625,2.326646089553833,3.30287504196167,0.8728315234184265,1.0,1.0,0.7647058963775635,0.0,2.3760812282562256,0.0,0.0447330884635448,4.545088291168213,0.0,0.1406361758708953,0.7139787077903748,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.1657312512397766,-5.882616996765137
KFHZLDPCGJTMCW-UHFFFAOYSA-N,KFHZLDPCGJTMCW,C#CC(C)OC(=O)C(C)NC(=O)c1ccccc1,geom_drugs,True,batch7,-2.4871914386749268,0.315818190574646,0.6254487037658691,2.132218360900879,2.9479966163635254,0.8358996510505676,1.0,0.9929835200309752,0.8333333134651184,0.0,2.3748176097869873,0.0,0.0172141082584857,2.1283652782440186,0.1685691326856613,0.0458775870501995,1.0,0.0,0.0,7.0,18.0,4.0,2.0,0.0,0.1217026934027671,-2.4871914386749268
KFNAROPLJSUYSK-UHFFFAOYSA-O,KFNAROPLJSUYSK,CC(C[NH+]1CCCCC1)OC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch7,-5.933934688568115,0.2972493767738342,1.232291579246521,2.852123498916626,2.846052885055542,0.9452043175697328,1.0,1.0,0.7368420958518982,0.0,2.4135351181030273,0.0,0.0735393911600112,3.4301350116729736,0.4253122210502624,0.0745195671916008,0.9009145498275756,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.1666786521673202,-5.933934688568115
KFPHMLWOIGVYAU-UHFFFAOYSA-N,KFPHMLWOIGVYAU,Cc1ccc(C)c(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,geom_drugs,True,batch7,-4.96555233001709,0.2410973906517028,4.932214260101318,4.109364032745361,-0.2795749008655548,1.083985686302185,1.0,0.9970521926879884,0.4583333432674408,1.0,1.894883632659912,0.0,0.0,5.532147407531738,0.6871667504310608,0.0,0.6959736347198486,1.0,0.698910117149353,10.0,19.0,1.0,1.0,0.0,0.1839505136013031,-4.96555233001709
KFYUCUITONWCIV-UHFFFAOYSA-N,KFYUCUITONWCIV,CC1CCN(Cc2cc(=O)oc3cc(O)c(Cl)cc23)CC1,geom_drugs,True,batch7,-4.244332790374756,0.220055878162384,4.401530742645264,5.362358570098877,2.595266580581665,0.9726738333702089,0.8673010468482971,0.7295401096343994,0.523809552192688,1.0,1.972177267074585,0.0,0.0091043701395392,5.575270175933838,0.1893870830535888,0.0746177807450294,0.3946115672588348,0.0,0.0,0.0,11.0,2.0,2.0,0.0,0.0870597213506698,-4.244332790374756
KGFABZAWGFHXBN-UHFFFAOYSA-N,KGFABZAWGFHXBN,COc1cccc(CNc2ccc(F)c(Cl)c2)c1O,geom_drugs,True,batch7,-6.299613952636719,0.2773198783397674,3.121398448944092,3.629183292388916,1.7849940061569214,0.8546810150146484,1.0,1.0,0.6842105388641357,2.0,1.8317959308624268,0.0,0.0,3.573023557662964,0.7800129055976868,0.0,1.0,1.0,0.3367434442043304,7.0,18.0,1.0,3.0,0.0,0.1821538060903549,-6.299613952636719
KGFGQTIOBSNTKL-UHFFFAOYSA-N,KGFGQTIOBSNTKL,Cc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1,geom_drugs,True,batch7,-6.110958099365234,0.2697089612483978,0.6794806122779846,1.4833730459213257,2.978753089904785,0.8929318785667419,1.0,1.0,0.8947368264198303,1.0,1.8507750034332275,0.0,0.0,3.5752453804016113,0.6724070310592651,0.0,0.7895447015762329,0.0,0.0,5.0,23.0,4.0,1.0,0.0,0.1294114291667938,-6.110958099365234
KGHNLZRJCPAXTR-UHFFFAOYSA-N,KGHNLZRJCPAXTR,CC(=O)Nc1sc2c(c1C(c1ccccn1)N1CCCC1)CCCC2,geom_drugs,True,batch7,-4.864135265350342,0.1820083558559417,4.756961822509766,4.991305828094482,1.020524263381958,1.1865233182907104,0.7594321966171265,0.6719930768013,0.3199999928474426,2.0,1.7804317474365234,0.0,0.0267879944294691,5.160245895385742,0.0,0.1400139331817627,0.9317135214805604,0.0,0.0,7.0,13.0,1.0,0.0,0.0,0.1245932802557945,-4.864135265350342
KGSFDQDTZHSXDD-VGOFMYFVSA-N,KGSFDQDTZHSXDD,O=C(N/N=C/c1ccc(Br)o1)c1cccnc1,geom_drugs,True,batch7,-4.882801055908203,0.3731437027454376,1.1608315706253052,2.8482038974761963,2.6712896823883057,0.7477275729179382,1.0,0.7416861057281494,0.7647058963775635,0.0,2.139216423034668,0.0,0.0,3.788560390472412,0.3057421445846557,0.0,0.1872069090604782,0.0,0.0,2.0,11.0,4.0,1.0,0.0998666658997535,0.1454184800386428,-4.882801055908203
KGWYGCXSNITOFT-UHFFFAOYSA-N,KGWYGCXSNITOFT,O=C(c1cc(=O)[nH]c2ccccc12)N1CCc2ccccc2C1,geom_drugs,True,batch7,-5.876286029815674,0.2575645744800567,3.590623378753662,2.692509889602661,1.0195753574371338,0.9838852882385254,1.0,1.0,0.5652173757553101,0.0,2.4573726654052734,0.0,0.0,3.358119010925293,0.6194364428520203,0.0,0.1904629617929458,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.2172650247812271,-5.876286029815674
KGZUGLOSXHQBLV-XNTDXEJSSA-N,KGZUGLOSXHQBLV,Cc1cccc(/C=N/NC(=O)Cc2cccs2)c1,geom_drugs,True,batch7,-5.219725608825684,0.2796041071414947,3.6705069541931152,3.8357653617858887,1.7286969423294067,0.844530463218689,0.9465764760971068,0.7976417541503906,0.5555555820465088,1.0,1.8855961561203003,0.0,0.0,6.202508926391602,0.2109832018613815,0.0,0.5580414533615112,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.1672618985176086,-5.219725608825684
KHHBZEAUYOMXLV-MKMNVTDBSA-N,KHHBZEAUYOMXLV,O=C1CS/C(=N/N=C/c2c[nH]c3ccccc23)N1,geom_drugs,True,batch7,-6.383869647979736,0.3364205658435821,4.031555652618408,3.6287941932678223,0.3501351773738861,0.7711541056632996,0.9684513211250304,0.8195165395736694,0.6111111044883728,1.0,1.9736428260803225,0.0,0.0,5.697052001953125,0.776118278503418,0.0,0.7381076216697693,1.0,0.9583438634872437,6.0,15.0,2.0,2.0,0.0640666633844375,0.1790591329336166,-6.383869647979736
KHHQIMWWKDGMBV-ZZXKWVIFSA-N,KHHQIMWWKDGMBV,C/C=C/C(=O)Nc1nnc(-c2ccccc2C)s1,geom_drugs,True,batch7,-4.970495700836182,0.3136138021945953,1.6044963598251345,3.254524946212769,2.62721586227417,0.8270394206047058,1.0,0.8932783007621765,0.7777777910232544,0.0,2.255998373031616,0.0,0.0,5.633003234863281,0.2382830083370208,0.0,0.51815265417099,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.2049131542444229,-4.970495700836182
KHINMWCEXQIYHR-UHFFFAOYSA-N,KHINMWCEXQIYHR,O=C(Nc1ccc(Cl)cc1)OC1CN2CCC1CC2,geom_drugs,True,batch7,-5.973907470703125,0.3169519603252411,0.4706298410892486,1.6740243434906006,3.3624846935272217,0.8854193687438965,1.0,1.0,0.8421052694320679,0.0,2.119469165802002,0.0,0.076069951057434,2.371781587600708,0.3356065154075622,0.0903002098202705,0.7385806441307068,0.0,0.0,7.0,22.0,4.0,2.0,0.0,0.1965858191251754,-5.973907470703125
KHNUYXOYAXEWAK-UHFFFAOYSA-N,KHNUYXOYAXEWAK,CC1CC(C)(C)NC(=S)N1CC(=O)N(C)Cc1ccccc1,geom_drugs,True,batch7,-6.3537116050720215,0.2506630420684814,0.1033156961202621,1.640888810157776,3.334352731704712,1.106867432594299,1.0,1.0,0.7727272510528564,0.0,2.1967475414276123,0.0,0.0,1.0914899110794067,0.7864294052124023,0.0,1.0,0.0,0.0,10.0,25.0,4.0,3.0,0.0,0.1465775072574615,-6.3537116050720215
KHOWEYYVJZGGIU-UHFFFAOYSA-N,KHOWEYYVJZGGIU,CCOC(=O)N1CCN(c2ccc(O)cc2)CC1,geom_drugs,True,batch7,-5.977336883544922,0.324311226606369,0.4365937709808349,1.7719560861587524,3.150499105453491,0.8407455086708069,1.0,1.0,0.8333333134651184,0.0,2.330376625061035,0.0,0.0425441935658454,2.741929292678833,0.6041232347488403,0.0448355190455913,0.3632219731807709,0.0,0.0,4.0,22.0,4.0,4.0,0.0,0.166081815958023,-5.977336883544922
KHRADFFRCSEJCH-UHFFFAOYSA-N,KHRADFFRCSEJCH,CN1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1,geom_drugs,True,batch7,-6.225396633148193,0.3163515329360962,1.6292632818222046,2.855123281478882,3.0489487648010254,0.9932616353034972,1.0,1.0,0.6666666865348816,0.0,2.3046936988830566,0.0,0.1331508010625839,2.807165145874023,0.8157380819320679,0.1383880972862243,1.0,0.0,0.0,7.0,25.0,2.0,1.0,0.0,0.1625650823116302,-6.225396633148193
KHRRNZQBPVQHNG-UHFFFAOYSA-N,KHRRNZQBPVQHNG,CN(CC(=O)Nc1ccc(F)c(F)c1F)C1CCCCC1,geom_drugs,True,batch7,-6.117469310760498,0.3028664886951446,1.0746619701385498,2.6623430252075195,2.607757329940796,0.9511684775352478,1.0,1.0,0.8095238208770752,0.0,2.2888050079345703,0.0,0.0887954458594322,2.8241491317749023,0.6549676656723022,0.0919873788952827,1.0,0.0,0.0,3.0,23.0,3.0,2.0,0.0,0.1602541655302047,-6.117469310760498
KHSGNYVKOYPHGT-UHFFFAOYSA-N,KHSGNYVKOYPHGT,CNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1,geom_drugs,True,batch7,-4.423054218292236,0.2312880456447601,3.96931266784668,4.4396233558654785,1.4812711477279663,0.9760860204696656,0.8906340003013611,0.598231315612793,0.4761904776096344,0.0,2.413519859313965,0.0,0.0,2.05340838432312,0.1353623121976852,0.0,0.3819517791271209,0.0,0.0,6.0,12.0,3.0,1.0,0.0,0.1314586699008941,-4.423054218292236
KHYOMIDWOSJNQS-UHFFFAOYSA-N,KHYOMIDWOSJNQS,O=C(CSc1nc2ccccc2o1)NC1CCCC1,geom_drugs,True,batch7,-5.624279022216797,0.2769627571105957,2.9917311668395996,3.036576747894287,1.4442049264907837,0.8756415843963623,1.0,0.8195165395736694,0.6842105388641357,1.0,2.0218687057495117,0.0,0.0,3.3195719718933105,0.0,0.0,0.7759822010993958,0.0,0.0,6.0,15.0,3.0,2.0,0.0,0.1966440379619598,-5.624279022216797
KIFNSAKLQHOAQO-UHFFFAOYSA-N,KIFNSAKLQHOAQO,CC(C)C(=O)Nc1c(-c2ccccc2)c(=O)c2ccccc2n1C,geom_drugs,True,batch7,-4.842348575592041,0.2153780460357666,4.609817981719971,5.032158851623535,1.1761265993118286,1.081892490386963,0.9369208812713624,0.7935730814933777,0.4583333432674408,2.0,2.0874502658843994,0.0,0.0,6.661395072937012,0.2449916154146194,0.0,0.2089235335588455,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.3373146653175354,-4.842348575592041
KIRSQALQTMXKFG-UHFFFAOYSA-N,KIRSQALQTMXKFG,O=C(NN=C1CCCCCCCCCCC1)c1ccccc1F,geom_drugs,True,batch7,-4.847954273223877,0.2503835558891296,3.2485389709472656,4.172266960144043,3.264867067337036,1.1306092739105225,1.0,1.0,0.6086956262588501,0.0,2.2402830123901367,0.0,0.0,6.8864617347717285,0.0,0.0,0.4227382242679596,0.0,0.0,15.0,34.0,2.0,0.0,0.0,0.4236721694469452,-4.847954273223877
KJBLAJPEXZWVRS-UHFFFAOYSA-N,KJBLAJPEXZWVRS,Cc1ccccc1C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,-6.1977858543396,0.2705098390579223,2.3635807037353516,1.853037476539612,2.845468521118164,0.9619498252868652,1.0,1.0,0.7142857313156128,1.0,1.9591442346572876,0.0,0.0436191968619823,5.321457386016846,0.3634633421897888,0.1343760937452316,0.1125848144292831,0.0,0.0,8.0,27.0,3.0,1.0,0.0,0.1355250626802444,-6.1977858543396
KJRBFPIXLAFACC-UHFFFAOYSA-N,KJRBFPIXLAFACC,O=C(Nc1ccccc1C(F)(F)F)N1CCC(N2CCCCC2)CC1,geom_drugs,True,batch7,-6.716696262359619,0.2605677247047424,2.035390138626098,2.254861831665039,3.0194339752197266,1.1359713077545166,1.0,1.0,0.7599999904632568,0.0,2.2264838218688965,0.0,0.0227332171052694,2.5184147357940674,0.1357283294200897,0.0510657466948032,0.6350057125091553,0.0,0.0,8.0,28.0,3.0,3.0,0.0,0.3991200029850006,-6.716696262359619
KJRDDULSZCFHRF-UHFFFAOYSA-N,KJRDDULSZCFHRF,O=S1(=O)N=C2CCCCCN2C(c2ccncc2)N1,geom_drugs,True,batch7,-4.799355983734131,0.3449452817440033,3.9044814109802246,4.802425861358643,2.0355656147003174,0.8558566570281982,1.0,0.8017104268074036,0.5789473652839661,1.0,1.7601829767227173,0.0,0.1294496804475784,4.269355297088623,0.4596513211727142,0.1722888350486755,1.0,0.0,0.0,3.0,18.0,3.0,1.0,0.1221666634082794,0.1833691149950027,-4.799355983734131
KJSSEXRHJWEJGV-UHFFFAOYSA-O,KJSSEXRHJWEJGV,COc1ccc(Cl)cc1NC(=O)C[n+]1cccc(C)c1,geom_drugs,True,batch7,-5.735629081726074,0.2680532932281494,2.8752005100250244,4.051633834838867,2.5995028018951416,0.9289749264717102,1.0,0.8235852122306824,0.6000000238418579,0.0,2.149945020675659,0.0,0.0,3.7264151573181152,0.0,0.0,0.3913331031799316,0.0,0.0,6.0,17.0,4.0,2.0,0.0,0.1746076941490173,-5.735629081726074
KJZICOHBYNPBER-UHFFFAOYSA-N,KJZICOHBYNPBER,O=C(NCc1cccnc1)C12CC3CC(CC(Cl)(C3)C1)C2,geom_drugs,True,batch7,-5.753241062164307,0.2561863362789154,2.3749265670776367,3.583723783493042,2.199787139892578,0.9954981803894044,1.0,1.0,0.6666666865348816,0.0,2.2802085876464844,0.0,0.0,2.8290810585021973,0.6269871592521667,0.0,0.7169119715690613,0.0,0.0,2.0,22.0,3.0,1.0,0.0,0.4313726127147674,-5.753241062164307
KKMRSRQJJJEGNL-UHFFFAOYSA-N,KKMRSRQJJJEGNL,O=C(CN1CCOCC1)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch7,-4.727099895477295,0.1897740215063095,5.172873497009277,4.277590751647949,-0.5766026973724365,1.0086021423339844,0.8195165395736694,0.8195165395736694,0.409090906381607,2.0,1.9960376024246216,0.0,0.0,5.368991851806641,0.5825368762016296,0.0,0.570559561252594,0.0,0.0,7.0,15.0,0.0,2.0,0.0,0.1580183058977127,-4.727099895477295
KKTDAYOTVMBJGR-UHFFFAOYSA-N,KKTDAYOTVMBJGR,CCOC(=O)C1=C(C)NC(=O)NC1c1ccoc1,geom_drugs,True,batch7,-3.8609817028045654,0.2112081050872802,4.891709327697754,5.0564799308776855,1.0001661777496338,0.7923440933227539,0.5284913182258606,0.47258260846138,0.3333333432674408,1.0,1.854812264442444,0.0,0.002638081787154,6.1162261962890625,0.2329306751489639,0.0442251339554786,0.7804644703865051,0.0,0.0,3.0,9.0,1.0,2.0,0.0571388900279998,0.1528193056583404,-3.8609817028045654
KKXNATYOKWKLHB-UHFFFAOYSA-O,KKXNATYOKWKLHB,Cc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1c1c(C)cccc1C,geom_drugs,True,batch7,-4.834811210632324,0.2500042915344238,4.75459623336792,4.238999843597412,0.2655398845672607,1.2953978776931765,1.0,0.8714034557342529,0.3793103396892547,0.0,2.340047836303711,0.0,0.0,6.702014923095703,0.4200043082237243,0.0,0.3407954275608063,0.0,0.0,15.0,17.0,2.0,1.0,0.0,0.1968320459127426,-4.834811210632324
KKZALQARLVYWIO-UHFFFAOYSA-N,KKZALQARLVYWIO,CCC(=O)Nc1ccc(Nc2ccccc2)cc1,geom_drugs,True,batch7,-5.408237457275391,0.3109947144985199,0.5752916932106018,1.7083126306533811,3.175342321395874,0.8311684727668762,1.0,0.9670400023460388,0.7777777910232544,0.0,2.209148406982422,0.0,0.0,4.480925559997559,0.3148237466812134,0.0,0.7795983552932739,0.0,0.0,2.0,17.0,3.0,2.0,0.0,0.1483236402273178,-5.408237457275391
KLPWJLBORRMFGK-UHFFFAOYSA-O,KLPWJLBORRMFGK,CCc1c(C)[nH]c2c1C(=O)C(C[NH+]1CCOCC1)CC2,geom_drugs,True,batch7,-6.579254150390625,0.2471067756414413,0.2675590813159942,1.916749119758606,3.245821952819824,0.9875268936157228,1.0,1.0,0.8500000238418579,1.0,1.9777323007583616,0.0,0.0,2.351754665374756,0.0,0.0,0.6600337624549866,0.0,0.0,5.0,28.0,3.0,1.0,0.0,0.1253848522901535,-6.579254150390625
KLTXBHKGHULBML-UHFFFAOYSA-N,KLTXBHKGHULBML,CC(=O)Nc1ccc2c(c1)CN(c1cc(C)ccc1C)CO2,geom_drugs,True,batch7,-7.738245487213135,0.2452252954244613,0.8390328884124756,2.48007869720459,3.0401451587677,1.0049892663955688,1.0,1.0,0.7727272510528564,1.0,1.9188854694366455,0.0,0.0,7.156651020050049,0.0720685049891471,0.0,0.5386053323745728,0.0,0.0,9.0,27.0,2.0,2.0,0.0,0.1794855445623397,-7.738245487213135
KLVSYNKBKVOBEV-UHFFFAOYSA-N,KLVSYNKBKVOBEV,O=C(CSCc1ccccc1)Nc1cccc(F)c1,geom_drugs,True,batch7,-5.081085205078125,0.2868071794509887,1.1881412267684937,1.664498805999756,2.630239486694336,0.8759856820106506,1.0,0.9929835200309752,0.7368420958518982,0.0,2.163534641265869,0.0,0.0,1.3612098693847656,0.7478790283203125,0.0,1.0,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1399411410093307,-5.081085205078125
KLXFUSPPQJNBJT-UHFFFAOYSA-N,KLXFUSPPQJNBJT,COc1cccc(Nc2nc(C)cc(C)c2C#N)c1,geom_drugs,True,batch7,-6.101014614105225,0.294005274772644,1.9114296436309817,1.380901336669922,2.248396873474121,0.8610179424285889,1.0,1.0,0.8421052694320679,0.0,2.219240665435791,0.0,0.0,2.758000373840332,0.6347077488899231,0.0,0.2945787310600281,0.0,0.0,5.0,19.0,4.0,2.0,0.0,0.3144465386867523,-6.101014614105225
KMAFDOKVSNEZKY-UHFFFAOYSA-N,KMAFDOKVSNEZKY,COc1ccccc1C(C)NC(=O)Cc1ccsc1,geom_drugs,True,batch7,-5.168170928955078,0.2633962631225586,2.881312608718872,2.083512783050537,2.137899875640869,0.9107383489608764,1.0,0.7457547783851624,0.6315789222717285,1.0,1.920707106590271,0.0,0.0,1.988406777381897,0.4793444573879242,0.0,0.5491715669631958,0.0,0.0,8.0,13.0,3.0,2.0,0.0,0.124857559800148,-5.168170928955078
KMFJVLFWDFXTGB-UHFFFAOYSA-O,KMFJVLFWDFXTGB,CC(C)[NH2+]CCCCOc1ccc(Br)cc1Cl,geom_drugs,True,batch7,-5.90183162689209,0.2833030521869659,0.3782936334609985,1.8615281581878664,3.3093972206115723,0.925189971923828,1.0,1.0,0.8235294222831726,0.0,2.1721065044403076,0.0,0.0316190756857395,4.9056782722473145,0.0,0.1308749914169311,0.6365943551063538,0.0,0.0,9.0,24.0,2.0,1.0,0.0,0.1592032760381698,-5.90183162689209
KMPWYEUPVWOPIM-FGVBSWQGSA-N,KMPWYEUPVWOPIM,C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,geom_drugs,True,batch7,-6.269584655761719,0.2607740461826324,2.3546502590179443,3.753998041152954,2.312009572982788,1.0216200351715088,1.0,1.0,0.7272727489471436,1.0,1.8934096097946167,0.0,0.0376094318926334,4.625877380371094,0.0,0.1250462532043457,0.9119756817817688,0.0,0.0,8.0,22.0,3.0,1.0,0.0,0.4567077159881592,-6.269584655761719
KMPWYEUPVWOPIM-UHFFFAOYSA-N,KMPWYEUPVWOPIM,C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,geom_drugs,True,batch7,-7.170514106750488,0.292816698551178,2.848520278930664,3.997925281524658,2.121636152267456,1.0194982290267944,1.0,1.0,0.6818181872367859,1.0,1.6482748985290527,0.0,0.1084692180156707,2.278573513031006,0.4443359076976776,0.1341184228658676,0.5276304483413696,1.0,0.351007342338562,9.0,29.0,2.0,2.0,0.0,0.3272522389888763,-7.170514106750488
KMRRJSRKNNMCST-UHFFFAOYSA-N,KMRRJSRKNNMCST,Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1,geom_drugs,True,batch7,-5.578617572784424,0.2777476012706756,3.58786940574646,4.4717512130737305,2.8193917274475098,0.8739211559295654,1.0,0.8454599976539612,0.6499999761581421,1.0,1.9210326671600344,0.0,0.0,5.464993953704834,0.2313113212585449,0.0,0.6822295784950256,0.0,0.0,3.0,16.0,4.0,3.0,0.0,0.1449114233255386,-5.578617572784424
KMUFVCVGOAAKNE-UHFFFAOYSA-N,KMUFVCVGOAAKNE,CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccccc2)N1,geom_drugs,True,batch7,-5.508110046386719,0.2465604841709137,3.871321678161621,4.710404872894287,1.6586321592330933,0.9921433925628662,1.0,0.9070757627487184,0.6190476417541504,1.0,1.8816758394241333,0.0,0.0,4.8854899406433105,0.4680520892143249,0.0,0.3626009225845337,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.1756371259689331,-5.508110046386719
KMUQMBYWQNEAGY-UHFFFAOYSA-N,KMUQMBYWQNEAGY,O=C(NC(=S)NC1CCSC1=O)c1cccs1,geom_drugs,True,batch7,-5.7408037185668945,0.3202008008956909,2.0800094604492188,3.311527967453003,2.0112361907958984,0.802781343460083,1.0,0.6201061010360718,0.7058823704719543,1.0,1.9340806007385256,0.0,0.0,4.921498775482178,0.5192382335662842,0.0,0.6503333449363708,0.0,0.0,3.0,11.0,3.0,2.0,0.0,0.1807945519685745,-5.7408037185668945
KMVUSJJVGGWZNV-UHFFFAOYSA-N,KMVUSJJVGGWZNV,FC(F)Oc1ccccc1NC(=S)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch7,-4.702462673187256,0.1990313529968261,5.404223442077637,4.1687822341918945,-1.0488078594207764,0.9808745384216307,0.8388521671295166,0.6955043077468872,0.5,2.0,1.836418628692627,0.0,0.0030147088691592,2.6560189723968506,0.7130163908004761,0.0032461902592331,0.7085720300674438,1.0,0.8316901326179504,6.0,12.0,2.0,3.0,0.0,0.18428336083889,-4.702462673187256
KMXRKRJXICHWML-UHFFFAOYSA-N,KMXRKRJXICHWML,Cc1ccc(OCC(=O)NCc2cccs2)cc1,geom_drugs,True,batch7,-5.251946926116943,0.3001210987567901,1.2482675313949585,2.6655004024505615,2.972204208374023,0.8495483994483948,1.0,1.0,0.7777777910232544,0.0,2.108846664428711,0.0,0.0,3.406792640686035,0.3821967840194702,0.0,0.7849420309066772,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.2262721508741378,-5.251946926116943
KMYZYJAVOQXURK-UHFFFAOYSA-O,KMYZYJAVOQXURK,[NH3+]CCc1nnc(SCc2ccccc2Cl)o1,geom_drugs,True,batch7,-6.047645568847656,0.3674535453319549,0.1839274317026138,1.6029590368270874,3.4059107303619385,0.8184372782707214,1.0,1.0,0.9411764740943908,1.0,2.0136935710906982,0.0,0.1293005049228668,4.095407485961914,0.9412246942520142,0.1579972952604293,1.0,1.0,0.9999812841415404,5.0,19.0,3.0,2.0,0.0820000022649765,0.1842904686927795,-6.047645568847656
KMZLQPLMSQBZOY-UHFFFAOYSA-M,KMZLQPLMSQBZOY,COc1ccc2nc(C)cc(SCC(=O)[O-])c2c1,geom_drugs,True,batch7,-4.018159866333008,0.3233144283294678,3.707695245742798,3.991856813430786,1.1260888576507568,0.8130179047584534,0.9766618609428406,0.7457547783851624,0.6111111044883728,1.0,1.992692232131958,0.0,0.0359695740044117,4.9462571144104,0.0,0.1541882455348968,0.54305100440979,0.0,0.0,6.0,14.0,2.0,3.0,0.018750000745058,0.2579831480979919,-4.018159866333008
KNQNWAOHYMOBCY-UHFFFAOYSA-N,KNQNWAOHYMOBCY,Cn1cnc(S(=O)(=O)NCc2ccccc2)c1,geom_drugs,True,batch7,-5.751194000244141,0.349018394947052,0.9435657262802124,2.474114418029785,2.8967790603637695,0.7778638005256653,1.0,0.94516521692276,0.9411764740943908,0.0,2.338127851486206,0.0,0.0,2.361957311630249,0.0,0.0,0.6406040191650391,0.0,0.0,6.0,18.0,5.0,1.0,0.066500000655651,0.1988285630941391,-5.751194000244141
KNUNIVTUWYFMBW-UHFFFAOYSA-N,KNUNIVTUWYFMBW,O=c1[nH]nc(SCc2ccccc2)n1C1CC2C=CC1C2,geom_drugs,True,batch7,-6.370695114135742,0.2607009410858154,2.2113921642303467,3.0164237022399902,1.8217625617980957,0.9545519948005676,1.0,0.9970521926879884,0.7142857313156128,1.0,2.0198330879211426,0.0,0.0187988951802253,2.3235998153686523,0.2312814891338348,0.0455570109188556,0.6014007329940796,0.0,0.0,9.0,20.0,4.0,0.0,0.0,0.1419388651847839,-6.370695114135742
KNURFLJTOUGOOQ-UHFFFAOYSA-N,KNURFLJTOUGOOQ,CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21,geom_drugs,True,batch7,-4.528740882873535,0.2134083360433578,4.650500774383545,4.845118999481201,1.0213350057601929,0.9917706251144408,0.7988991141319275,0.4507078230381012,0.3913043439388275,0.0,2.1419456005096436,0.0,0.0157340634614229,4.022646903991699,0.2526749074459076,0.0372690074145793,0.0485323928296566,0.0,0.0,4.0,10.0,5.0,0.0,0.1481944471597671,0.1293346285820007,-4.528740882873535
KODHOANEQMHOCF-UHFFFAOYSA-N,KODHOANEQMHOCF,COc1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1,geom_drugs,True,batch7,-6.077231407165527,0.2529918253421783,3.185967922210694,4.190224647521973,2.72172474861145,1.0348674058914185,1.0,1.0,0.6363636255264282,0.0,2.36262845993042,0.0,0.0,1.6374611854553225,0.4239777326583862,0.0,0.6604461669921875,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1560003906488418,-6.077231407165527
KOEQGALKZWAJHG-UHFFFAOYSA-N,KOEQGALKZWAJHG,CCN(CC)C(=O)Oc1ccccc1NC(C)=O,geom_drugs,True,batch7,-4.96343994140625,0.2899530231952667,3.386030673980713,2.171976327896118,1.5654617547988892,0.8584659695625305,1.0,0.949233889579773,0.6666666865348816,1.0,1.7079854011535645,0.0,0.0102934790775179,0.773311197757721,0.9093899726867676,0.0448675714433193,1.0,1.0,0.865425705909729,13.0,20.0,3.0,3.0,0.0,0.1592110246419906,-4.96343994140625
KOEYZMDJWQLPCX-ZHACJKMWSA-N,KOEYZMDJWQLPCX,O=C(/C=C/c1ccccc1Cl)NCCc1ccccc1,geom_drugs,True,batch7,-5.668747425079346,0.2446922957897186,3.491419792175293,4.2612152099609375,3.0593338012695312,0.946179211139679,0.9629845023155212,0.9070757627487184,0.550000011920929,1.0,1.8474552631378176,0.0,0.0,4.814292907714844,0.2164412438869476,0.0,0.83269202709198,0.0,0.0,2.0,15.0,1.0,0.0,0.0,0.1998887211084365,-5.668747425079346
KOFPSIKTKXVIOM-UHFFFAOYSA-N,KOFPSIKTKXVIOM,COc1ccccc1NC(=S)NCCc1ccccc1,geom_drugs,True,batch7,-5.174863338470459,0.2416612356901168,3.097083568572998,3.179819822311402,1.0705934762954712,0.957620084285736,1.0,0.8714034557342529,0.6499999761581421,2.0,1.7161624431610107,0.0,0.0,3.0754833221435547,0.5848655700683594,0.0,0.4118959307670593,0.0,0.0,8.0,17.0,3.0,3.0,0.0,0.1634965538978576,-5.174863338470459
KOSXHIGJDNZQNK-UHFFFAOYSA-N,KOSXHIGJDNZQNK,Cc1ccc(CNC(=O)CN2CCCC(C)C2)cc1,geom_drugs,True,batch7,-5.861972808837891,0.2986390888690948,2.191786527633667,2.9659667015075684,2.0215065479278564,0.9590537548065186,1.0,1.0,0.7368420958518982,1.0,1.9419337511062624,0.0,0.1049802303314209,3.957541465759278,0.5519295930862427,0.121175430715084,1.0,0.0,0.0,6.0,23.0,3.0,1.0,0.0,0.1526602804660797,-5.861972808837891
KOXGXYYTDWHSTG-FBMGVBCBSA-N,KOXGXYYTDWHSTG,C/C(=C\c1ccccc1)CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch7,-6.078622341156006,0.2974908053874969,3.480221748352051,2.807938575744629,0.8369312286376953,1.0695626735687256,1.0,1.0,0.5909090638160706,0.0,2.195645332336426,0.0,0.1022247448563575,2.925121068954468,0.7044514417648315,0.1041740849614143,1.0,0.0,0.0,9.0,24.0,2.0,1.0,0.0,0.1536028534173965,-6.078622341156006
KPBCBIYCIVMTJD-UHFFFAOYSA-N,KPBCBIYCIVMTJD,O=C(C1CCCC1)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch7,-6.645076274871826,0.2459201067686081,2.7844858169555664,2.5866074562072754,3.3005881309509277,0.9979928135871888,1.0,1.0,0.6666666865348816,1.0,1.9980140924453735,0.0,0.0,1.9404152631759644,0.0197588205337524,0.0,0.4056433737277984,0.0,0.0,7.0,29.0,3.0,2.0,0.0,0.157403364777565,-6.645076274871826
KPDVTMAEJRCBGV-UHFFFAOYSA-N,KPDVTMAEJRCBGV,N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2,geom_drugs,True,batch7,-7.134960651397705,0.2599057555198669,1.2903010845184326,2.8446104526519775,2.8501856327056885,0.9677419066429138,1.0,1.0,0.800000011920929,0.0,2.1485536098480225,0.0,0.0,3.1136295795440674,0.5547221302986145,0.0,0.4458265602588653,0.0,0.0,7.0,23.0,3.0,1.0,0.0,0.4696663618087768,-7.134960651397705
KPKDXADJROGJBA-UHFFFAOYSA-N,KPKDXADJROGJBA,COC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1,geom_drugs,True,batch7,-3.5303328037261963,0.2550615072250366,4.287429332733154,4.486579418182373,1.3005250692367554,0.8342078924179077,0.7415453791618347,0.3988208770751953,0.5,1.0,1.8176971673965456,0.0,0.0457064062356948,3.1776533126831055,0.4918236136436462,0.0457121133804321,0.582165539264679,0.0,0.0,4.0,8.0,4.0,1.0,0.1662666648626327,0.2190774083137512,-3.5303328037261963
KPOZAKDJKHXBLG-UHFFFAOYSA-N,KPOZAKDJKHXBLG,COc1ccc(C2=CSC3=NNC4(CCCCC4)NN23)cc1,geom_drugs,True,batch7,-5.8051581382751465,0.2440334558486938,4.032503604888916,3.908456325531006,1.2084531784057615,1.0191254615783691,1.0,0.8714034557342529,0.5454545617103577,1.0,2.0166430473327637,0.0,0.0,5.905536651611328,0.3114123940467834,0.0,0.5496078133583069,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.1923473477363586,-5.8051581382751465
KPSYTYUUIPYPQX-UHFFFAOYSA-N,KPSYTYUUIPYPQX,c1ccc(CN2CCN(c3ncccn3)CC2)cc1,geom_drugs,True,batch7,-5.7039265632629395,0.3370712995529175,2.6931371688842773,3.9415881633758545,2.120687961578369,0.8764157891273499,1.0,0.8754721879959106,0.6315789222717285,0.0,2.3544886112213135,0.0,0.1121287122368812,4.134204387664795,0.4591396152973175,0.1394675374031067,1.0,0.0,0.0,6.0,18.0,4.0,1.0,0.0,0.1211778596043586,-5.7039265632629395
KQDVIDZQBFNXHR-UHFFFAOYSA-N,KQDVIDZQBFNXHR,CC1=NN(C(=O)c2ccccc2Br)C(O)(c2ccc(Cl)cc2)C1,geom_drugs,True,batch7,-5.1176838874816895,0.2420517355203628,3.735207080841065,2.7440145015716553,0.92547208070755,1.053964138031006,1.0,0.7968460321426392,0.52173912525177,1.0,1.9155410528182983,0.0,0.0,2.185119390487671,0.5831751227378845,0.0,0.5739423632621765,0.0,0.0,5.0,13.0,3.0,1.0,0.0,0.1505021154880523,-5.1176838874816895
KQKIJSXRQLKDCH-UHFFFAOYSA-O,KQKIJSXRQLKDCH,O=C1Cc2ccccc2Sc2c(OCC[NH+]3CCCCC3)cccc21,geom_drugs,True,batch7,-4.417250633239746,0.289101779460907,5.073759078979492,6.239457607269287,2.579826831817627,1.1834838390350342,1.0,1.0,0.3600000143051147,0.0,2.3978137969970703,0.0,0.0866626277565956,2.416313886642456,0.7468103170394897,0.1010447740554809,1.0,0.0,0.0,5.0,24.0,1.0,1.0,0.0,0.1498926877975464,-4.417250633239746
KQNZDYYTLMIZCT-GFGVWQOPSA-N,KQNZDYYTLMIZCT,CC1CCC/C=C/C2CC(O)CC2C(O)/C=C/C(=O)O1,geom_drugs,True,batch7,-6.05771017074585,0.259030282497406,3.076576232910156,2.153136968612671,1.787015438079834,0.9880430102348328,1.0,1.0,0.6000000238418579,1.0,1.807519555091858,0.0,0.0266365446150302,4.579043865203857,0.6978150606155396,0.0428508184850215,0.5480626821517944,0.0,0.0,11.0,22.0,2.0,3.0,0.0563333332538604,0.2268535494804382,-6.05771017074585
KQNZDYYTLMIZCT-GZQRUAOLSA-N,KQNZDYYTLMIZCT,C[C@H]1CCC/C=C/C2C[C@H](O)CC2[C@H](O)/C=C/C(=O)O1,geom_drugs,True,batch7,-5.775699615478516,0.2536864280700683,3.8416903018951416,3.0741076469421387,1.5284106731414795,0.987899661064148,1.0,0.949233889579773,0.550000011920929,1.0,1.9957892894744873,0.0,0.0147225642576813,5.300537109375,0.6246061325073242,0.0443647503852844,0.5156961679458618,1.0,0.262849360704422,9.0,20.0,2.0,2.0,0.0563333332538604,0.2020551115274429,-5.775699615478516
KQUFXBPPHQGNBW-UHFFFAOYSA-N,KQUFXBPPHQGNBW,Cn1c(CNc2ccccc2)cc(=O)n(C)c1=O,geom_drugs,True,batch7,-6.138698577880859,0.3183505535125732,3.715845823287964,4.823187828063965,1.942610025405884,0.8108100295066833,0.9846321940422058,0.7498234510421753,0.6111111044883728,1.0,2.0504953861236572,0.0,0.0171038098633289,2.2999699115753174,0.0013104267418384,0.0418864302337169,0.7241613864898682,0.0,0.0,3.0,16.0,4.0,0.0,0.0,0.2074619978666305,-6.138698577880859
KQVIOBLPRZPNTQ-UHFFFAOYSA-N,KQVIOBLPRZPNTQ,CP(=O)(Nc1ccc(Cl)cc1Cl)Oc1ccccc1,geom_drugs,True,batch7,-5.70967435836792,0.2754089832305908,1.00111186504364,1.2205018997192385,2.8751537799835205,0.9049749374389648,1.0,1.0,0.9473684430122375,1.0,2.0099570751190186,0.0,0.0224289558827877,2.1842193603515625,0.0035873549059033,0.0290292911231517,0.6963889002799988,1.0,0.54973965883255,8.0,23.0,3.0,2.0,0.0,0.2640862166881561,-5.70967435836792
KQXPYTWTWBLOKP-UHFFFAOYSA-N,KQXPYTWTWBLOKP,Cc1ccccc1N=C1NC(=O)CC(c2ccccc2)S1,geom_drugs,True,batch7,-5.433174133300781,0.3012594282627105,3.8907902240753174,2.7688286304473877,0.8752162456512451,0.957706093788147,1.0,0.94516521692276,0.5714285969734192,0.0,2.115086078643799,0.0,0.0880314111709594,3.922201871871948,0.698498010635376,0.1002921685576438,0.746610701084137,0.0,0.0,8.0,18.0,1.0,0.0,0.0,0.0664821937680244,-5.433174133300781
KRBIEEOXILVSPZ-UHFFFAOYSA-N,KRBIEEOXILVSPZ,Cc1cccc(C(=O)c2ccccc2C(=O)O)c1O,geom_drugs,True,batch7,-5.013350963592529,0.3242557942867279,3.302497148513794,3.957627534866333,1.6740424633026123,0.8111541271209717,1.0,0.9929835200309752,0.6842105388641357,0.0,2.5081756114959717,0.0,0.0,3.2800493240356445,0.1794236153364181,0.0,0.1045581698417663,0.0,0.0,4.0,17.0,2.0,3.0,0.121666669845581,0.1449675410985946,-5.013350963592529
KRCDWRPSCJOVSK-UHFFFAOYSA-N,KRCDWRPSCJOVSK,CN(C)CCNC(=O)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch7,-5.767026901245117,0.3020016849040985,1.9837552309036257,3.332895994186402,2.7565038204193115,0.8475698828697205,1.0,0.7952245473861694,0.7058823704719543,1.0,2.0583934783935547,0.0,0.0239401403814554,4.640499114990234,0.2075672596693039,0.0804360955953598,0.7079454660415649,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.2128571569919586,-5.767026901245117
KRCFIRKWDBSBNE-UHFFFAOYSA-N,KRCFIRKWDBSBNE,Cc1ccc(F)cc1NC(=S)NCCc1ccccc1,geom_drugs,True,batch7,-5.201396465301514,0.2642628252506256,1.9825148582458496,2.9408998489379883,3.0487303733825684,0.9447168707847596,1.0,1.0,0.699999988079071,0.0,2.1607329845428467,0.0,0.0,2.960904121398926,0.0,0.0,0.2771491706371307,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1855672746896743,-5.201396465301514
KRCFJJLFJDBEAR-UHFFFAOYSA-N,KRCFJJLFJDBEAR,O=C(NCCO)C(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,-3.5134036540985107,0.2728874385356903,3.4143218994140625,4.358265399932861,1.8905175924301147,0.8850179314613342,1.0,0.9192217588424684,0.6315789222717285,1.0,1.7633514404296875,0.0,0.0,4.513864517211914,0.2219345420598983,0.0,0.6837237477302551,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.2726564705371856,-3.5134036540985107
KREIUPUCDXOLPI-UHFFFAOYSA-N,KREIUPUCDXOLPI,O=C(NCc1ccccn1)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch7,-6.438197135925293,0.2928878366947174,0.9745889902114868,2.3851206302642822,3.0514562129974365,0.8715125322341919,1.0,1.0,0.9047619104385376,0.0,2.1768627166748047,0.0,0.0089377304539084,1.9982898235321045,0.0,0.0256477463990449,0.6834425330162048,0.0,0.0,7.0,21.0,4.0,2.0,0.0,0.4008930921554565,-6.438197135925293
KRFJGVGDVVKSBR-UHFFFAOYSA-N,KRFJGVGDVVKSBR,Cc1ccc(N2CN(Cc3cccnc3)CNC2=S)cc1,geom_drugs,True,batch7,-5.7828826904296875,0.2483561486005783,2.539398670196533,3.5410237312316895,1.877249240875244,0.978007197380066,1.0,0.9970521926879884,0.6666666865348816,1.0,1.8384225368499756,0.0,0.0,4.525524139404297,0.3155562281608581,0.0,0.751799464225769,0.0,0.0,11.0,20.0,4.0,2.0,0.0,0.1510869413614273,-5.7828826904296875
KRHHVDRHIPGCBO-UHFFFAOYSA-N,KRHHVDRHIPGCBO,Oc1ccccc1C1CC(c2cccs2)=NC(c2cccc(Br)c2)N1,geom_drugs,True,batch7,-5.749675750732422,0.2193265855312347,4.338986396789551,5.127569198608398,1.8106223344802856,1.1484158039093018,0.9563053250312804,0.7198113203048706,0.4399999976158142,2.0,1.7347960472106934,0.0,0.0,6.447174549102783,0.0578194372355937,0.0,0.7886589169502258,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1602711528539657,-5.749675750732422
KRISPDMANDTCNT-UHFFFAOYSA-N,KRISPDMANDTCNT,CCOC(=O)Nc1cc2c(C)cc(=O)oc2cc1C,geom_drugs,True,batch7,-5.007611274719238,0.3238244950771332,2.821383237838745,3.777755498886109,1.9120774269104004,0.8423799276351929,1.0,0.9970521926879884,0.6842105388641357,0.0,2.228102445602417,0.0,0.0435949526727199,3.691988706588745,0.4021620154380798,0.0463144779205322,1.0,0.0,0.0,5.0,20.0,3.0,1.0,0.0854000002145767,0.1289613991975784,-5.007611274719238
KRJUHUSHCGJTSC-UHFFFAOYSA-N,KRJUHUSHCGJTSC,Cc1cc(=O)[nH]c(SCc2ccc(Cl)cc2Cl)n1,geom_drugs,True,batch7,-6.471853733062744,0.2900255024433136,0.8283885717391968,1.5223428010940552,2.906574249267578,0.8497204184532166,1.0,1.0,0.9444444179534912,1.0,1.7170394659042358,0.0,0.0,4.42509126663208,0.5609875321388245,0.0,0.2566794753074646,0.0,0.0,0.0,20.0,2.0,1.0,0.0,0.2272564470767974,-6.471853733062744
KRLLADIRUVUPTA-UHFFFAOYSA-N,KRLLADIRUVUPTA,CN(C)c1ccc(NC(=O)N2CCOCC2)cc1,geom_drugs,True,batch7,-5.372905731201172,0.3102153837680816,1.2782635688781738,2.657094717025757,3.07639217376709,0.852157711982727,1.0,1.0,0.8333333134651184,0.0,2.2907392978668213,0.0,0.0256253182888031,1.7492774724960327,0.3714598417282104,0.0433683469891548,1.0,0.0,0.0,6.0,23.0,4.0,3.0,0.0,0.1397420018911361,-5.372905731201172
KRSSIJAKXDXTEV-UHFFFAOYSA-N,KRSSIJAKXDXTEV,COc1ccc(C(=O)NC2CCCc3ccccc32)cc1Br,geom_drugs,True,batch7,-5.284661769866943,0.2530655562877655,2.6591598987579346,3.6875853538513184,2.265578031539917,1.033605694770813,1.0,1.0,0.6818181872367859,0.0,2.1175053119659424,0.0,0.0,3.500339984893799,0.4258571863174438,0.0,0.4625251889228821,0.0,0.0,9.0,24.0,2.0,1.0,0.0,0.172579750418663,-5.284661769866943
KRYDWSIGSVKCSS-KPKJPENVSA-N,KRYDWSIGSVKCSS,Cc1ccnn1CC(=O)N/N=C/c1cccs1,geom_drugs,True,batch7,-4.893274307250977,0.3403578996658325,3.231801271438598,3.396226406097412,1.4672049283981323,0.773620069026947,0.9520095586776732,0.6241747736930847,0.6470588445663452,0.0,2.1599607467651367,0.0,0.0,3.672254085540771,0.3457933962345123,0.0,0.9351046681404114,0.0,0.0,8.0,13.0,5.0,0.0,0.0,0.1363589763641357,-4.893274307250977
KSJPYCRXVRBJJX-UHFFFAOYSA-O,KSJPYCRXVRBJJX,COc1cc(Br)c(C[NH2+]c2cc(C)ccc2C)cc1OC,geom_drugs,True,batch7,-6.325802326202393,0.2525379955768585,1.051127791404724,2.510704755783081,3.0489606857299805,1.043297529220581,1.0,1.0,0.8095238208770752,0.0,2.222515344619751,0.0,0.0,4.966911792755127,0.2238123416900634,0.0,0.7178835272789001,0.0,0.0,8.0,26.0,1.0,1.0,0.0,0.422447144985199,-6.325802326202393
KSQBRBVUPPGKFJ-UHFFFAOYSA-N,KSQBRBVUPPGKFJ,CC(NC(=O)c1cccc(C(F)(F)F)c1)C1CCCO1,geom_drugs,True,batch7,-5.849806785583496,0.2423675507307052,4.343328952789307,5.174039363861084,1.4914090633392334,0.8865376114845276,0.8718238472938538,0.845880389213562,0.550000011920929,1.0,1.8371912240982056,0.0,0.0047841467894613,2.70874285697937,0.0,0.0101633509621024,0.3877306580543518,0.0,0.0,1.0,15.0,0.0,1.0,0.0,0.1710166335105896,-5.849806785583496
KSVFXQOMLNUNEP-UHFFFAOYSA-N,KSVFXQOMLNUNEP,CC(C)C(=O)NN(C(=O)c1ccccc1)c1ccccc1,geom_drugs,True,batch7,-4.747237682342529,0.2501733005046844,3.5846152305603027,4.474237442016602,2.0248095989227295,0.9661075472831726,1.0,0.9670400023460388,0.6666666865348816,1.0,1.9699411392211912,0.0,0.0,3.452937602996826,0.0,0.0,0.7362502813339233,0.0,0.0,6.0,17.0,3.0,0.0,0.0,0.2294624745845794,-4.747237682342529
KSYUAMWNWCESJT-UHFFFAOYSA-N,KSYUAMWNWCESJT,CCCCCNC(=O)C(C)Sc1ccc(Cl)cc1,geom_drugs,True,batch7,-3.023107528686523,0.2619132399559021,0.3851900100708008,1.468636393547058,3.333609819412231,0.9562724232673644,1.0,1.0,0.7777777910232544,0.0,2.3956656455993652,0.0,0.0,3.141840696334839,0.0,0.0,0.2061400413513183,0.0,0.0,3.0,20.0,2.0,0.0,0.0,0.2080158293247223,-3.023107528686523
KTCVCKLOAPVDJB-UHFFFAOYSA-O,KTCVCKLOAPVDJB,CCc1cc2c([NH2+]CC3CCCO3)nc(C)nc2s1,geom_drugs,True,batch7,-4.606362819671631,0.2310014814138412,4.104150772094727,4.460842609405518,1.658457636833191,0.919225811958313,0.8809052109718323,0.676061749458313,0.4736842215061188,1.0,1.8516993522644043,0.0,0.0,3.398582696914673,0.5870861411094666,0.0,1.0,0.0,0.0,7.0,15.0,3.0,2.0,0.0,0.1555558890104293,-4.606362819671631
KTHVBAZBLKXIHZ-UHFFFAOYSA-O,KTHVBAZBLKXIHZ,CC[NH+]1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,geom_drugs,True,batch7,-4.273805618286133,0.2610900402069092,2.835911750793457,3.528602600097656,1.7460426092147827,1.1569032669067385,1.0,1.0,0.625,0.0,2.3062546253204346,0.0,0.024193063378334,1.8333263397216797,0.157925009727478,0.0771816968917846,1.0,0.0,0.0,7.0,28.0,3.0,2.0,0.0,0.1204200237989425,-4.273805618286133
KTIPSLZAUBKYDR-UHFFFAOYSA-N,KTIPSLZAUBKYDR,Cc1[nH][nH]c(=O)c1C=NCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-6.065019607543945,0.3045507073402405,2.077364206314087,3.1209545135498047,2.8000168800354004,0.8413190245628357,1.0,1.0,0.6499999761581421,1.0,1.7103084325790403,0.0,0.0216049943119287,2.2542614936828613,0.0,0.0540374368429183,0.6533631086349487,0.0,0.0,7.0,20.0,1.0,0.0,0.0042083333246409,0.2069310843944549,-6.065019607543945
KTIRLSQWNNDYJT-BQYQJAHWSA-N,KTIRLSQWNNDYJT,Cc1ccc(/C=C/C(=O)Nc2cc(C)on2)cc1,geom_drugs,True,batch7,-5.709120273590088,0.2887724936008453,3.903848171234131,4.61154317855835,2.562420129776001,0.8108960390090942,0.8973469734191895,0.8973469734191895,0.5,1.0,1.8701424598693848,0.0,0.0,5.836061954498291,0.1474874019622802,0.0,0.801237940788269,0.0,0.0,5.0,18.0,0.0,1.0,0.0,0.1337849497795105,-5.709120273590088
KTQWIEXYUPUFHA-UHFFFAOYSA-N,KTQWIEXYUPUFHA,CCC(CC)C(=O)NCCc1ccc(F)cc1,geom_drugs,True,batch7,-5.043241024017334,0.297766625881195,2.5123283863067627,3.262799024581909,1.754806637763977,0.853849470615387,1.0,1.0,0.8235294222831726,0.0,2.364369630813598,0.0,0.0,1.81454598903656,0.3082442879676819,0.0,0.5855340361595154,0.0,0.0,6.0,28.0,2.0,1.0,0.0,0.1282145529985427,-5.043241024017334
KTSGGHCMLFJJJR-UHFFFAOYSA-N,KTSGGHCMLFJJJR,CCOc1ccccc1CNc1nnnn1C,geom_drugs,True,batch7,-4.831672191619873,0.3390408456325531,3.196605443954468,4.067115306854248,2.085697889328003,0.7778351306915283,1.0,0.949233889579773,0.6470588445663452,1.0,2.055032730102539,0.0,0.0,5.695681095123291,0.2271313220262527,0.0,0.4482250511646271,0.0,0.0,5.0,20.0,2.0,2.0,0.0270000007003545,0.3673956990242004,-4.831672191619873
KTWGVHFTXVIIAD-UHFFFAOYSA-N,KTWGVHFTXVIIAD,CC(C)(C)OC(=O)CC12CCCCC1NC(=O)O2,geom_drugs,True,batch7,-6.167661666870117,0.2986861765384674,0.5197794437408447,1.666710615158081,3.096550226211548,0.8719713091850281,1.0,1.0,1.0,0.0,2.4108657836914062,0.0,0.0223001781851053,3.096182346343994,0.0,0.0447206944227218,0.7544825673103333,0.0,0.0,13.0,30.0,5.0,2.0,0.0771666690707206,0.1317687779664993,-6.167661666870117
KTXBZTSCUOGOFG-UHFFFAOYSA-N,KTXBZTSCUOGOFG,Cc1ccc(NS(=O)(=O)Cc2ccccc2)nc1,geom_drugs,True,batch7,-6.357740879058838,0.3032646477222442,0.7704702615737915,2.2725841999053955,3.27128267288208,0.8275842070579529,1.0,1.0,0.9444444179534912,1.0,1.7802603244781494,0.0,0.0,4.85137939453125,0.1013853773474693,0.0,0.5106727480888367,0.0,0.0,10.0,26.0,3.0,0.0,0.0,0.419513463973999,-6.357740879058838
KUAJKNGLESWEFE-UHFFFAOYSA-O,KUAJKNGLESWEFE,c1ccc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1,geom_drugs,True,batch7,-4.722384452819824,0.303349494934082,4.142080783843994,5.1055097579956055,2.493095636367798,1.238365650177002,1.0,1.0,0.5,0.0,2.1987104415893555,0.0,0.1185025572776794,2.697152614593506,0.724442720413208,0.1262353956699371,1.0,0.0,0.0,9.0,25.0,2.0,1.0,0.0,0.0881715044379234,-4.722384452819824
KUDKBYQDLXZYQT-UHFFFAOYSA-N,KUDKBYQDLXZYQT,Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CC1,geom_drugs,True,batch7,-4.868316173553467,0.3212830126285553,0.6777435541152954,2.1786458492279053,3.12942886352539,0.8374767303466797,1.0,1.0,0.8333333134651184,0.0,2.2642405033111572,0.0,0.0314814187586307,4.535123348236084,0.3184930086135864,0.0491578206419944,0.2600587904453277,0.0,0.0,2.0,20.0,4.0,2.0,0.0,0.1941860467195511,-4.868316173553467
KUDLTJOLPOMFSH-UHFFFAOYSA-N,KUDLTJOLPOMFSH,CCCNC(=O)C(Sc1ccccc1)c1ccccc1,geom_drugs,True,batch7,-3.3300983905792236,0.2251331359148025,3.799238920211792,4.628664493560791,1.7685893774032593,0.9779497981071472,0.9070757627487184,0.8195165395736694,0.5,1.0,2.0229806900024414,0.0,0.0,6.190999507904053,0.127502828836441,0.0,0.6004692316055298,0.0,0.0,3.0,15.0,0.0,0.0,0.0,0.1558301597833633,-3.3300983905792236
KUOPGUYWAUMCRG-YVLHZVERSA-N,KUOPGUYWAUMCRG,CC(/C=N\NC(=O)c1cccnc1)c1ccccc1,geom_drugs,True,batch7,-5.345821380615234,0.293320894241333,4.14776086807251,4.908139705657959,1.3968288898468018,0.8623656034469604,1.0,0.9232904314994812,0.5263158082962036,0.0,2.233612298965454,0.0,0.0,7.286383628845215,0.0020441201049834,0.0,0.2960421144962311,0.0,0.0,3.0,19.0,1.0,0.0,0.0,0.1528458595275879,-5.345821380615234
KUPPWJJHBQTTGB-UHFFFAOYSA-N,KUPPWJJHBQTTGB,Cc1ccc(C(=O)Nc2ccccc2C(N)=O)o1,geom_drugs,True,batch7,-5.8153276443481445,0.3343077301979065,3.1383440494537354,3.8736510276794434,1.9356822967529297,0.7711541056632996,1.0,0.7935730814933777,0.7222222089767456,2.0,1.8375431299209597,0.0,0.0,3.537078857421875,0.0,0.0,0.2819677889347076,0.0,0.0,6.0,13.0,4.0,3.0,0.3377333283424377,0.1407370865345001,-5.8153276443481445
KUPZMRRGAPZGEP-UHFFFAOYSA-N,KUPZMRRGAPZGEP,COC(=O)C1=C(NC(=O)c2ccccc2C)CCS1,geom_drugs,True,batch7,-5.2926025390625,0.2962447106838226,2.830726385116577,3.941198110580444,2.0869805812835693,0.8771325945854187,1.0,0.9929835200309752,0.7368420958518982,0.0,2.1798932552337646,0.0,0.0221172980964183,4.928899765014648,0.4247201681137085,0.046694841235876,0.6915798783302307,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.1583356410264969,-5.2926025390625
KUSHDFAWIJVLHT-UHFFFAOYSA-N,KUSHDFAWIJVLHT,CCOC(=O)Nc1c(Cl)n(C)c(=O)n(C)c1=O,geom_drugs,True,batch7,-4.464574337005615,0.3388818502426147,3.5234603881835938,2.836223840713501,2.0123608112335205,0.7656773924827576,0.8411304950714111,0.5244695544242859,0.5882353186607361,0.0,2.1023786067962646,0.0,0.0442814789712429,2.9188663959503174,0.5463846325874329,0.0451651401817798,0.6667464971542358,1.0,0.7127345204353333,5.0,11.0,5.0,1.0,0.2658333480358124,0.154065653681755,-4.464574337005615
KUSKQSLFNPHSJH-UHFFFAOYSA-O,KUSKQSLFNPHSJH,Cc1ccc(OCCCC[NH+]2CCCCC2)c(Br)c1,geom_drugs,True,batch7,-5.772066116333008,0.2796619832515716,0.777632474899292,2.3240840435028076,3.0818614959716797,1.0174909830093384,1.0,1.0,0.8947368264198303,0.0,2.267974376678467,0.0,0.0566757060587406,3.8633337020874023,0.3196348547935486,0.0632660314440727,0.7402584552764893,0.0,0.0,12.0,31.0,2.0,2.0,0.0,0.2063022702932357,-5.772066116333008
KUUDWGFGYYATAL-UHFFFAOYSA-N,KUUDWGFGYYATAL,S=C(Nc1ccc(Br)cc1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch7,-5.800718307495117,0.2769252359867096,0.8176565170288086,2.549137592315674,2.865973949432373,1.1300932168960571,1.0,1.0,0.6363636255264282,0.0,2.17702054977417,0.0,0.0589710846543312,3.1736655235290527,0.2458051741123199,0.1179626211524009,0.292644739151001,0.0,0.0,14.0,23.0,3.0,3.0,0.0,0.1548036038875579,-5.800718307495117
KUUPFDHYVLXLMU-UHFFFAOYSA-N,KUUPFDHYVLXLMU,O=C(CCc1ccccc1)Nc1nc2c(F)cc(F)cc2s1,geom_drugs,True,batch7,-5.354218482971191,0.2559277415275574,3.479579210281372,3.7115399837493896,1.052257061004639,0.9374337196350098,1.0,0.9711086750030518,0.5909090638160706,1.0,1.966248869895935,0.0,0.0,3.846029281616211,0.0,0.0,0.2291249483823776,0.0,0.0,6.0,19.0,3.0,0.0,0.0,0.211160197854042,-5.354218482971191
KUXOHSYMVFSHQE-UHFFFAOYSA-N,KUXOHSYMVFSHQE,CC(C)(O)c1[nH]c2cc(C(F)(F)F)ccc2c1C(C)(C)O,geom_drugs,True,batch7,-7.817870616912842,0.208201453089714,3.7435145378112793,4.0525803565979,1.507409930229187,0.936315417289734,0.8814325332641602,0.8199369311332703,0.5714285969734192,3.0,1.760995626449585,0.0,0.0036592304240912,2.036411762237549,0.0636738762259483,0.010266481898725,0.6617664694786072,0.0,0.0,4.0,14.0,1.0,3.0,0.0,0.3064261078834533,-7.817870616912842
KVFSRDODPVIDJD-UHFFFAOYSA-N,KVFSRDODPVIDJD,O=C(CC1CCCCC1)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch7,-4.564047813415527,0.1941012144088745,4.984947204589844,5.726975440979004,1.523007869720459,1.0485161542892456,0.807250440120697,0.7198113203048706,0.409090906381607,1.0,1.7230995893478394,0.0,0.0,5.062109470367432,0.3812170326709747,0.0,0.7400307655334473,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1695450395345688,-4.564047813415527
KVHRLKBZRBQJDR-QGMBQPNBSA-N,KVHRLKBZRBQJDR,Fc1ccccc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,-5.540828227996826,0.2521807253360748,0.949398934841156,2.4256017208099365,2.9283359050750732,0.9548673629760742,1.0,0.8799161911010742,0.7142857313156128,1.0,1.9854589700698853,0.0,0.0,1.355522871017456,0.9489391446113586,0.0,1.0,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1678376048803329,-5.540828227996826
KVJGUWFBDWLRKA-UHFFFAOYSA-N,KVJGUWFBDWLRKA,Cc1cc(C)c(N=C2SCC(=O)N2Cc2ccco2)c(C)c1,geom_drugs,True,batch7,-6.137648582458496,0.2668250799179077,3.9964754581451416,4.939579963684082,2.441288471221924,1.0179210901260376,1.0,0.7457547783851624,0.5909090638160706,0.0,2.1359381675720215,0.0,0.0282227452844381,4.261962890625,0.2683596909046173,0.0748298391699791,0.4369599521160126,0.0,0.0,6.0,14.0,4.0,1.0,0.0,0.2720514833927154,-6.137648582458496
KVNRDSLYCOJCRD-UHFFFAOYSA-N,KVNRDSLYCOJCRD,COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C,geom_drugs,True,batch7,-5.333868503570557,0.2515206634998321,2.8982441425323486,4.079263210296631,2.436535596847534,0.9167311787605286,1.0,1.0,0.75,2.0,1.936151146888733,0.0,0.0,4.998833179473877,0.4705653190612793,0.0,0.9402464628219604,0.0,0.0,12.0,25.0,3.0,3.0,0.0,0.1758809089660644,-5.333868503570557
KVPMZTMVCZWXSC-UHFFFAOYSA-O,KVPMZTMVCZWXSC,Cc1cc(C)cc(C(=O)N(CCc2ccccc2)C2=CC3CCC(C2)[NH+]3C)c1,geom_drugs,True,batch7,-4.874392509460449,0.2672742903232574,3.783793210983277,4.311747074127197,1.4082050323486328,1.3489031791687012,1.0,1.0,0.5,0.0,2.256333351135254,0.0,0.0383855663239955,0.9021461009979248,0.8551656007766724,0.1436981111764907,1.0,0.0,0.0,12.0,26.0,3.0,1.0,0.0,0.7266388535499573,-4.874392509460449
KVSKGMLNBAPGKH-UHFFFAOYSA-N,KVSKGMLNBAPGKH,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,geom_drugs,True,batch7,-4.30587100982666,0.2313775271177292,4.0796051025390625,4.782201290130615,1.3815743923187256,0.9065806269645692,0.8664321303367615,0.7230842709541321,0.5263158082962036,1.0,2.061269760131836,0.0,0.0,4.773332595825195,0.277786523103714,0.0,0.8879171013832092,0.0,0.0,4.0,12.0,2.0,2.0,0.0,0.1347385793924331,-4.30587100982666
KVTMOIARQDEZSL-UHFFFAOYSA-N,KVTMOIARQDEZSL,COC(=O)c1sccc1NC(=S)N1CCN(C)CC1,geom_drugs,True,batch7,-4.536587238311768,0.2869256436824798,4.155726909637451,3.2000417709350586,2.0764427185058594,0.924702525138855,1.0,0.7279486656188965,0.5263158082962036,1.0,2.0419764518737793,0.0,0.0615920349955558,2.076284408569336,0.853996992111206,0.0844548121094703,0.5102589726448059,0.0,0.0,10.0,17.0,3.0,4.0,0.0,0.1018948927521705,-4.536587238311768
KVXSRNJCABQXLU-UHFFFAOYSA-N,KVXSRNJCABQXLU,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1Cl,geom_drugs,True,batch7,-7.186176776885986,0.2572029829025268,1.7104227542877195,2.9585318565368652,2.7650530338287354,0.9837132692337036,1.0,1.0,0.8095238208770752,1.0,2.0996861457824707,0.0,0.0213692877441644,2.811899185180664,0.0,0.0443786047399044,0.5385788083076477,0.0,0.0,5.0,23.0,4.0,1.0,0.0,0.204678475856781,-7.186176776885986
KVYYUWKCFTZXIJ-UHFFFAOYSA-N,KVYYUWKCFTZXIJ,COc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1,geom_drugs,True,batch7,-5.880777835845947,0.2461466193199157,3.638530969619751,4.92059326171875,2.3562984466552734,1.0019211769104004,1.0,1.0,0.5652173757553101,1.0,1.9117069244384768,0.0,0.0013906661188229,6.491475582122803,0.1116228252649307,0.0417367815971374,0.2910842001438141,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.1410062760114669,-5.880777835845947
KWPUSJXPUBMUIV-UHFFFAOYSA-N,KWPUSJXPUBMUIV,Cc1cccc(C(=O)NNC(=O)c2ccco2)c1,geom_drugs,True,batch7,-4.721131324768066,0.3546466529369354,1.019228219985962,2.195629596710205,3.1428515911102295,0.7811899781227112,1.0,0.7676295638084412,0.7777777910232544,0.0,2.2902607917785645,0.0,0.0182701796293258,4.136385917663574,0.2584851384162903,0.0454958938062191,0.7322832345962524,0.0,0.0,3.0,13.0,5.0,1.0,0.1889999955892563,0.1316388100385666,-4.721131324768066
KWSHIUQMEALEOC-UHFFFAOYSA-N,KWSHIUQMEALEOC,CCN1CCN(C(=O)NCc2ccccc2)CC1,geom_drugs,True,batch7,-6.065162181854248,0.3183681964874267,1.0719668865203855,1.297359824180603,2.9941487312316895,0.8825806379318237,1.0,1.0,0.8888888955116272,0.0,2.1818184852600098,0.0,0.0765645280480384,2.925367832183838,0.5602428317070007,0.0780219063162803,0.5271895527839661,0.0,0.0,8.0,26.0,4.0,3.0,0.0,0.1147337034344673,-6.065162181854248
KXFYMECRNUVGKX-UHFFFAOYSA-N,KXFYMECRNUVGKX,CN1C(=O)N(C)C2(c3ccccc3)N(C)C(=O)NC12c1ccccc1,geom_drugs,True,batch7,-3.8455488681793217,0.1275111436843872,6.022852897644043,6.345256805419922,1.258328914642334,1.099354863166809,0.5463443398475647,0.5463443398475647,0.2399999946355819,1.0,1.8165141344070437,0.0,0.0003126892261207,7.303218841552734,0.2312912791967392,0.042085476219654,0.2750233113765716,0.0,0.0,2.0,10.0,0.0,1.0,0.0,0.1793547719717025,-3.8455488681793217
KXTHUTYBUOIBKG-UHFFFAOYSA-O,KXTHUTYBUOIBKG,CN(C)c1ccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1,geom_drugs,True,batch7,-6.664807319641113,0.304463118314743,2.74678897857666,3.795938014984131,2.316960573196411,1.0576918125152588,1.0,1.0,0.7142857313156128,0.0,2.2034661769866943,0.0,0.1168013885617256,2.7028753757476807,0.696836531162262,0.1242453381419181,1.0,0.0,0.0,9.0,32.0,1.0,1.0,0.0,0.1320543587207794,-6.664807319641113
KXVAWPOEPANUKU-UHFFFAOYSA-O,KXVAWPOEPANUKU,CCC(CC)[NH+]1CCN(CC2CC=CCC2)CC1,geom_drugs,True,batch7,-5.460920810699463,0.3010809421539306,3.3562912940979004,3.372605800628662,1.1655328273773191,1.005419373512268,1.0,1.0,0.7222222089767456,0.0,2.2477657794952393,0.0,0.1019910126924514,2.4662373065948486,0.7528723478317261,0.1166860088706016,1.0,0.0,0.0,10.0,27.0,2.0,1.0,0.0,0.137624979019165,-5.460920810699463
KYBVUVYEFVLZDT-JXMROGBWSA-N,KYBVUVYEFVLZDT,S=C(NC1CCCCC1)N1CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch7,-5.5660552978515625,0.2788636386394501,2.8588309288024902,3.8549258708953857,3.0780341625213623,1.2184659242630005,1.0,1.0,0.625,0.0,2.241161108016968,0.0,0.0640509724617004,4.840093612670898,0.4506793320178985,0.1254812180995941,1.0,0.0,0.0,7.0,28.0,3.0,2.0,0.0,0.1427250653505325,-5.5660552978515625
KYEMOYLSRWFQBI-UHFFFAOYSA-N,KYEMOYLSRWFQBI,C#CC(C)(C)NC(=O)c1ccc(-c2ccccc2F)cc1,geom_drugs,True,batch7,-6.134284973144531,0.2533240616321563,2.170128107070923,2.195761442184448,2.7235729694366455,0.9491326212882996,1.0,1.0,0.7142857313156128,1.0,2.0494632720947266,0.0,0.0,3.969085931777954,0.537793755531311,0.0,0.4165755212306976,0.0,0.0,0.0,21.0,1.0,1.0,0.0,0.1215275079011917,-6.134284973144531
KYGDUOYONIELEE-UHFFFAOYSA-N,KYGDUOYONIELEE,CSc1ncc(Cl)c(C(=O)Nc2cccc(Cl)c2)n1,geom_drugs,True,batch7,-5.581510543823242,0.279094934463501,0.5315914750099182,1.8149399757385256,3.2162089347839355,0.8710250854492188,1.0,0.9767688512802124,0.8421052694320679,1.0,2.0955638885498047,0.0,0.0,1.8233386278152464,0.2474585771560669,0.0,0.5969829559326172,0.0,0.0,1.0,15.0,4.0,1.0,0.0,0.2236342579126358,-5.581510543823242
KYHQZNGJUGFTGR-UHFFFAOYSA-N,KYHQZNGJUGFTGR,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,geom_drugs,True,batch7,-6.922347068786621,0.3488616943359375,1.1297255754470823,1.0466679334640503,2.825664758682251,0.7513405084609985,1.0,0.94516521692276,1.0,4.0,1.7412673234939575,0.0,0.0414213500916957,2.8951284885406494,0.695040225982666,0.0423951148986816,0.7305154204368591,0.0,0.0,5.0,17.0,7.0,1.0,0.3675000071525574,0.2788381576538086,-6.922347068786621
KYKOAOQGKSCMNK-UHFFFAOYSA-N,KYKOAOQGKSCMNK,O=C(Nc1ccccc1)N1CC2CC(C1)c1cccc(=O)n1C2,geom_drugs,True,batch7,-4.927222728729248,0.2735795676708221,3.46360445022583,4.635100364685059,2.0882508754730225,1.0084587335586548,1.0,0.8714034557342529,0.52173912525177,0.0,2.250809907913208,0.0,0.0414931736886501,3.4677486419677734,0.4055778086185455,0.0422435328364372,0.6609976887702942,0.0,0.0,1.0,16.0,3.0,2.0,0.0,0.1543250530958175,-4.927222728729248
KYMHREUGJANVIW-UHFFFAOYSA-N,KYMHREUGJANVIW,Cn1cccc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,geom_drugs,True,batch7,-4.774276256561279,0.281879723072052,3.907541513442993,3.1165332794189453,1.881397485733032,0.8776201009750366,0.9832209348678588,0.8714034557342529,0.550000011920929,0.0,2.3671653270721436,0.0,0.0,3.7177884578704834,0.8023805618286133,0.0,0.759711742401123,0.0,0.0,10.0,16.0,2.0,3.0,0.1402666717767715,0.3277320861816406,-4.774276256561279
KYSVJZLMXOGHNM-UHFFFAOYSA-N,KYSVJZLMXOGHNM,FC(F)Oc1ccc(NC(=S)N2CCc3ccccc32)cc1,geom_drugs,True,batch7,-5.194971084594727,0.2622944414615631,2.865154981613159,3.9784202575683594,2.7288239002227783,0.9602580666542052,1.0,0.9208582043647766,0.6363636255264282,0.0,2.301053762435913,0.0,0.0024750092998147,1.6501225233078003,0.8439659476280212,0.0045121517032384,1.0,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.3376145660877228,-5.194971084594727
KYTVAXWJBZJEFB-UHFFFAOYSA-N,KYTVAXWJBZJEFB,COc1ccc(-n2sc3c(c2=S)-c2cc(OC)ccc2NC3(C)C)cc1,geom_drugs,True,batch7,-4.058324813842773,0.2442318946123123,5.361466884613037,4.808014392852783,0.1906718313694,1.2003728151321411,0.9766618609428406,0.7716982960700989,0.4230769276618957,0.0,2.3760435581207275,0.0,0.0,7.999724864959717,0.6009318232536316,0.0,0.396986722946167,0.0,0.0,6.0,15.0,2.0,1.0,0.0,0.2103167176246643,-4.058324813842773
KYYIDSXMWOZKMP-UHFFFAOYSA-N,KYYIDSXMWOZKMP,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,geom_drugs,True,batch7,-6.4384613037109375,0.2519775331020355,2.9184927940368652,4.031919479370117,2.2020857334136963,0.9681146740913392,1.0,1.0,0.6315789222717285,1.0,1.73235285282135,0.0,0.0047377562150359,6.208752155303955,0.2074524164199829,0.0910909473896026,0.8350145816802979,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.2144920229911804,-6.4384613037109375
KZEBJTMQOJMCMY-UHFFFAOYSA-N,KZEBJTMQOJMCMY,O=C(CN1CCCCCCC1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch7,-5.4728546142578125,0.2768381237983703,0.154993325471878,1.639781475067139,3.306457042694092,1.005075216293335,1.0,1.0,0.8500000238418579,0.0,2.30902361869812,0.0,0.0480464547872543,3.981057643890381,0.0,0.1119249239563942,0.8909357786178589,0.0,0.0,2.0,26.0,3.0,2.0,0.0,0.1403888165950775,-5.4728546142578125
KZQQGOJYSMWVGB-UHFFFAOYSA-N,KZQQGOJYSMWVGB,Cc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1,geom_drugs,True,batch7,-6.5084404945373535,0.280719518661499,2.9625651836395264,3.3545196056365967,1.6355153322219849,0.8903512358665466,1.0,1.0,0.7368420958518982,0.0,2.130694627761841,0.0,0.0,3.9870924949646,0.3445676863193512,0.0,0.8131256103515625,0.0,0.0,11.0,27.0,2.0,1.0,0.0,0.1522662937641143,-6.5084404945373535
KZRRUAKHCDPXLF-UHFFFAOYSA-N,KZRRUAKHCDPXLF,Cc1cccc(C)c1NC(=O)NN=C1CCCCC1,geom_drugs,True,batch7,-4.951873779296875,0.2771676778793335,3.423245429992676,4.141455173492432,1.4829226732254028,0.9189677238464355,1.0,0.7757669687271118,0.5789473652839661,1.0,1.9021700620651243,0.0,0.036258477717638,4.031319618225098,0.377064973115921,0.0430966988205909,0.7913872599601746,0.0,0.0,10.0,17.0,4.0,1.0,0.0,0.1551286429166793,-4.951873779296875
KZRSOOWCZWWTHH-UHFFFAOYSA-N,KZRSOOWCZWWTHH,O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCCCC1,geom_drugs,True,batch7,-5.625880718231201,0.2572912871837616,2.258728504180908,3.352386474609375,2.183750867843628,0.9860358238220216,1.0,1.0,0.6666666865348816,0.0,2.3827931880950928,0.0,0.0,5.390472888946533,0.2484680563211441,0.0,0.7843155264854431,0.0,0.0,4.0,21.0,1.0,0.0,0.0,0.144325777888298,-5.625880718231201
KZRUBWJEHDFSJI-UHFFFAOYSA-N,KZRUBWJEHDFSJI,O=C(NCc1cccs1)C1CCN(c2nccs2)CC1,geom_drugs,True,batch7,-5.367700576782227,0.2622414231300354,4.367129325866699,3.319545269012451,-0.2257222384214401,0.9545519948005676,1.0,0.8495286703109741,0.550000011920929,0.0,2.1147778034210205,0.0,0.0,5.465492248535156,0.4822945594787597,0.0,0.7445123195648193,0.0,0.0,9.0,18.0,2.0,1.0,0.0,0.1301890462636947,-5.367700576782227
KZVGIEFVBJSSOA-XNTDXEJSSA-N,KZVGIEFVBJSSOA,O=S(=O)(N/N=C/c1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch7,-5.36034631729126,0.3109049201011657,1.521720290184021,1.7921578884124756,3.1643521785736084,0.831311821937561,1.0,0.8454599976539612,0.7368420958518982,0.0,2.4088680744171143,0.0,0.0,2.226308584213257,0.0,0.0,0.7930656671524048,0.0,0.0,1.0,16.0,4.0,0.0,0.0,0.151151418685913,-5.36034631729126
KZWNTXVNZWECJU-UHFFFAOYSA-O,KZWNTXVNZWECJU,O=C(OCC[NH+]1CCCC1)C1(c2ccccc2)CCCC1,geom_drugs,True,batch7,-6.134568691253662,0.2647185027599334,0.1904564499855041,1.817641019821167,3.360351800918579,1.0336917638778689,1.0,1.0,0.9523809552192688,0.0,2.285395383834839,0.0,0.0259066931903362,2.764378786087036,0.0,0.0543307289481163,0.2438359409570694,0.0,0.0,14.0,35.0,3.0,1.0,0.0,0.1455530822277069,-6.134568691253662
LAHSABGTQPEPKL-UHFFFAOYSA-N,LAHSABGTQPEPKL,Cc1ccc(SCCNC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch7,-5.576585292816162,0.2367161214351654,3.8507003784179688,4.925525188446045,3.125159978866577,0.99079567193985,1.0,0.9232904314994812,0.550000011920929,2.0,1.9177014827728271,0.0,0.0,6.856395721435547,0.0,0.0,0.3896542489528656,0.0,0.0,6.0,19.0,1.0,0.0,0.0,0.1817611306905746,-5.576585292816162
LAQAXZPYNGLNSC-UHFFFAOYSA-N,LAQAXZPYNGLNSC,Cc1ccc(Cl)cc1NC(=O)c1cccc(OC(F)F)c1,geom_drugs,True,batch7,-5.4049482345581055,0.2639139592647552,3.9525160789489746,4.550976276397705,1.2183001041412354,0.9129462242126464,1.0,0.8211530447006226,0.6190476417541504,1.0,1.8986331224441528,0.0,0.0027172691188752,2.8643977642059326,0.0571442730724811,0.0055897342972457,0.7472266554832458,0.0,0.0,5.0,14.0,3.0,2.0,0.0,0.2134950160980224,-5.4049482345581055
LARURAVWLOQQAB-UHFFFAOYSA-N,LARURAVWLOQQAB,O=C(NCc1ccccc1)NC(=O)c1ccccc1F,geom_drugs,True,batch7,-5.403561115264893,0.3036646246910095,3.165972948074341,4.62560510635376,2.4599502086639404,0.8580932021141052,1.0,0.8454599976539612,0.6499999761581421,0.0,2.101024627685547,0.0,0.0181096214801073,4.003725528717041,0.2306821197271347,0.0425672084093093,0.1990652531385421,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.213893860578537,-5.403561115264893
LASITQBYGMVJNV-GZTJUZNOSA-N,LASITQBYGMVJNV,Cc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,geom_drugs,True,batch7,-5.710747718811035,0.245361641049385,3.851548671722412,4.937412261962891,1.8462958335876465,1.0035555362701416,1.0,0.8754721879959106,0.5714285969734192,1.0,1.8317012786865232,0.0,0.0,4.701803207397461,0.2726626694202423,0.0,1.0,0.0,0.0,4.0,19.0,4.0,0.0,0.0,0.1225295513868331,-5.710747718811035
LAUSKOUGFSFMMF-UHFFFAOYSA-N,LAUSKOUGFSFMMF,CCc1nc(SCc2cc(Cl)ccc2OC)n[nH]1,geom_drugs,True,batch7,-5.972958564758301,0.281282901763916,0.2158139944076538,1.8894306421279907,3.344053030014038,0.8664659261703491,1.0,1.0,0.8888888955116272,1.0,1.9420560598373413,0.0,0.0,3.3834891319274902,0.569426417350769,0.0,0.3459274172782898,0.0,0.0,3.0,21.0,4.0,1.0,0.0,0.0868729203939437,-5.972958564758301
LAZRBTYPCRICNJ-UHFFFAOYSA-O,LAZRBTYPCRICNJ,Brc1ccc(OCCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch7,-5.21027946472168,0.3038442432880401,1.55655038356781,1.7721248865127563,2.5856809616088867,0.8714838624000549,1.0,1.0,0.7647058963775635,1.0,2.087959051132202,0.0,0.0554776601493358,4.036895751953125,0.2711374461650848,0.1321881264448166,0.4091027081012726,0.0,0.0,6.0,22.0,2.0,3.0,0.0,0.1394747048616409,-5.21027946472168
LBADASFODMEXTA-UHFFFAOYSA-N,LBADASFODMEXTA,CC(C)(C)C1CCc2c(sc3ncn(N)c(=N)c23)C1,geom_drugs,True,batch7,-6.297422885894775,0.2703559398651123,3.880124092102051,4.410736560821533,1.4791401624679563,0.9206594824790956,1.0,1.0,0.5789473652839661,0.0,2.232968330383301,0.0,0.0,5.362896919250488,0.434792548418045,0.0,0.9564762711524964,0.0,0.0,9.0,26.0,0.0,1.0,0.0,0.1412075757980346,-6.297422885894775
LBINSTQCAIBPMN-UHFFFAOYSA-N,LBINSTQCAIBPMN,Cc1[nH]c2nc3ccccc3n2c(=O)c1CCC(C)C,geom_drugs,True,batch7,-6.828139305114746,0.260074645280838,2.307018280029297,1.6169989109039309,1.970112442970276,0.9216344356536864,1.0,0.9410965442657472,0.75,1.0,1.7011014223098757,0.0,0.0,1.9070765972137451,0.655888020992279,0.0,0.6538787484169006,0.0,0.0,1.0,15.0,4.0,1.0,0.0,0.154402956366539,-6.828139305114746
LBKWFLLIJCWXGB-UHFFFAOYSA-N,LBKWFLLIJCWXGB,O=C(CCl)NN1C(=O)NC2(CCCCC2)C1=O,geom_drugs,True,batch7,-6.7764058113098145,0.3532446026802063,0.4890083968639374,2.0973689556121826,3.236243724822998,0.7827669978141785,1.0,1.0,1.0,0.0,2.314422845840454,0.0,0.0178703032433986,2.3080785274505615,0.0,0.0436048507690429,0.308508425951004,0.0,0.0,4.0,21.0,6.0,1.0,0.3084999918937683,0.1310055404901504,-6.7764058113098145
LBNDWPBDALEETI-UHFFFAOYSA-N,LBNDWPBDALEETI,COc1ccccc1N1C(=S)N=C(Nc2c(C)cccc2C)C12CCCC2,geom_drugs,True,batch7,-4.493793964385986,0.2500098049640655,4.912143230438232,5.119961261749268,1.21877121925354,1.268243670463562,1.0,0.8973469734191895,0.4074074029922485,0.0,2.1143927574157715,0.0,0.0,6.758412837982178,0.0200285259634256,0.0,0.457010805606842,0.0,0.0,8.0,18.0,2.0,1.0,0.0,0.1431003659963607,-4.493793964385986
LBOZHQUNGDNWNA-UHFFFAOYSA-N,LBOZHQUNGDNWNA,OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch7,-5.457826614379883,0.2248239517211914,3.582768678665161,4.460155010223389,1.6555081605911257,0.9569318890571594,0.9304819703102112,0.8689863085746765,0.5789473652839661,2.0,2.028153419494629,0.0,0.0009202218498103,7.213542938232422,0.0276540461927652,0.1032485216856002,0.5483590960502625,0.0,0.0,4.0,14.0,1.0,0.0,0.0,0.2263667583465576,-5.457826614379883
LBWZZBNPBYRIBC-UHFFFAOYSA-N,LBWZZBNPBYRIBC,O=C(Nc1ccccc1N1CCCC1)c1cc2ccccc2o1,geom_drugs,True,batch7,-5.564345836639404,0.2279970794916153,4.040817737579346,5.112762928009033,2.070279836654663,1.0056487321853638,0.9313339591026306,0.7935730814933777,0.47826087474823,1.0,1.902449131011963,0.0,0.0,5.108382701873779,0.1468599736690521,0.0,0.5275365710258484,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.1424886435270309,-5.564345836639404
LBXIAHFWOUNFCV-UHFFFAOYSA-N,LBXIAHFWOUNFCV,CC(C)(C)C1CCc2c(sc(N)c2C(N)=O)C1,geom_drugs,True,batch7,-6.243791580200195,0.2942839860916137,3.16744327545166,3.98960280418396,1.826418161392212,0.860473096370697,1.0,1.0,0.6470588445663452,0.0,2.1337573528289795,0.0,0.0,6.032236576080322,0.3598251044750213,0.0,0.8355733156204224,0.0,0.0,8.0,27.0,0.0,1.0,0.0,0.1165221035480499,-6.243791580200195
LCQYECZIKDKZRM-UHFFFAOYSA-N,LCQYECZIKDKZRM,CC(C)NC(=S)N1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch7,-5.884992599487305,0.2464143484830856,2.474182367324829,2.052318572998047,2.946089744567871,0.993433713912964,1.0,1.0,0.6842105388641357,1.0,2.0860824584960938,0.0,0.0,4.746433258056641,0.4984514713287353,0.0,0.3439690768718719,0.0,0.0,7.0,28.0,1.0,2.0,0.0,0.1495337188243866,-5.884992599487305
LCYWNLKUSCPDOH-UHFFFAOYSA-N,LCYWNLKUSCPDOH,S=C(NCc1ccccc1)N1CCn2cccc2C1c1ccncc1,geom_drugs,True,batch7,-4.59980583190918,0.1955350339412689,4.864148139953613,4.066191673278809,0.2542848289012909,1.1405017375946045,0.8209277987480164,0.6979365348815918,0.3600000143051147,1.0,1.9394617080688477,0.0,0.0,4.686111927032471,0.6043754816055298,0.0,0.7547761797904968,1.0,0.7048205137252808,10.0,14.0,2.0,2.0,0.0,0.1602566838264465,-4.59980583190918
LDLYKRKLWJUWHW-UHFFFAOYSA-N,LDLYKRKLWJUWHW,O=C(NCc1ccco1)c1csc2c1CCCCC2,geom_drugs,True,batch7,-5.34505033493042,0.2799760103225708,2.664520025253296,3.974013805389404,2.188004970550537,0.8922437429428101,1.0,0.9192217588424684,0.6842105388641357,0.0,2.1462080478668213,0.0,0.0,3.575382709503174,0.3190392255783081,0.0,0.4043518304824829,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1355268508195877,-5.34505033493042
LDSDYJUOBVMAHT-UHFFFAOYSA-N,LDSDYJUOBVMAHT,O=C(C1CCC1)N1CCC(O)(c2cccc(F)c2)CC1,geom_drugs,True,batch7,-6.93556022644043,0.256924420595169,2.825981378555298,4.215079307556152,2.596425294876098,0.9333620071411132,1.0,1.0,0.6499999761581421,1.0,1.8246712684631348,0.0,0.0,1.3986798524856567,0.6008881330490112,0.0,0.7188642621040344,0.0,0.0,7.0,26.0,2.0,2.0,0.0,0.1242236793041229,-6.93556022644043
LEBVLXFERQHONN-INIZCTEOSA-O,LEBVLXFERQHONN,CCCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,geom_drugs,True,batch7,-5.423896789550781,0.2528704702854156,3.423628568649292,3.4946322441101074,1.1497879028320312,1.086250901222229,1.0,1.0,0.6190476417541504,1.0,2.0960638523101807,0.0,0.0262786615639925,5.404197692871094,0.5665088891983032,0.0885333567857742,0.5643682479858398,0.0,0.0,13.0,22.0,2.0,2.0,0.0,0.1265405863523483,-5.423896789550781
LEBVLXFERQHONN-UHFFFAOYSA-O,LEBVLXFERQHONN,CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C,geom_drugs,True,batch7,-5.423896789550781,0.2528653144836426,3.423628568649292,3.4946322441101074,1.1497879028320312,1.0864802598953247,1.0,1.0,0.6190476417541504,1.0,2.0960638523101807,0.0,0.0262786615639925,5.404197692871094,0.5665088891983032,0.0885333567857742,0.5643682479858398,0.0,0.0,13.0,22.0,2.0,2.0,0.0,0.1265405863523483,-5.423896789550781
LECZXZOBEZITCL-UHFFFAOYSA-O,LECZXZOBEZITCL,Cc1nc(Nc2ccc(F)cc2)nc([NH+]2CCc3ccccc3C2C)c1C,geom_drugs,True,batch7,-6.621258735656738,0.2400424629449844,2.872842788696289,3.36958909034729,1.413715124130249,1.2169175148010254,1.0,1.0,0.6666666865348816,1.0,1.7349975109100342,0.0,0.0,4.260676860809326,0.4688578248023987,0.0,0.689173698425293,0.0,0.0,12.0,29.0,3.0,2.0,0.0,0.1887636482715606,-6.621258735656738
LEKHVWUJAZQJEM-UHFFFAOYSA-N,LEKHVWUJAZQJEM,Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)c2ccccc2n1,geom_drugs,True,batch7,-5.608210563659668,0.2546995282173157,3.4172844886779785,3.387542724609375,0.9018064737319946,1.010838747024536,1.0,1.0,0.5652173757553101,0.0,2.150433301925659,0.0,0.0,4.175527572631836,0.3747572004795074,0.0,0.339745432138443,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.158450499176979,-5.608210563659668
LENGHKOBRKERHA-UHFFFAOYSA-N,LENGHKOBRKERHA,O=C(NCc1ccccc1)C1COc2ccccc2O1,geom_drugs,True,batch7,-6.4783549308776855,0.2873537242412567,1.626152753829956,3.151170492172241,2.894488573074341,0.8747813701629639,1.0,1.0,0.75,0.0,2.3695638179779053,0.0,0.0,3.1032028198242188,0.0,0.0,0.6032466888427734,0.0,0.0,4.0,20.0,4.0,3.0,0.0,0.2588914334774017,-6.4783549308776855
LEPYXXIYACUCTR-UHFFFAOYSA-N,LEPYXXIYACUCTR,CC1(C)CC2CC(C)(CN2C(=O)NC(=O)c2ccccc2)C1,geom_drugs,True,batch7,-4.8911566734313965,0.2562913298606872,3.620511054992676,4.89790678024292,2.507334470748902,1.0487455129623413,1.0,1.0,0.6363636255264282,0.0,2.226363182067871,0.0,0.0089181149378418,5.088324069976807,0.1532604396343231,0.0434962138533592,0.6720834970474243,0.0,0.0,11.0,29.0,3.0,1.0,0.0,0.2711440324783325,-4.8911566734313965
LESQUXIIVOZNRU-UHFFFAOYSA-N,LESQUXIIVOZNRU,CCn1ncc(Br)c1C(=O)Nc1ccccc1OC,geom_drugs,True,batch7,-4.878865718841553,0.2677898705005646,3.575763463973999,4.5521159172058105,2.6106584072113037,0.8799426555633545,0.9709548354148864,0.7716982960700989,0.5789473652839661,1.0,1.8512766361236572,0.0,0.0,4.678798198699951,0.2676095068454742,0.0,0.491231769323349,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.2270054519176483,-4.878865718841553
LEXOTFKKIMTANP-NVNXTCNLSA-N,LEXOTFKKIMTANP,C/C(=N/NC(=O)c1ccc(Br)s1)c1ccncc1,geom_drugs,True,batch7,-4.377913475036621,0.3062389194965362,2.635925054550171,3.2278008460998535,1.76264488697052,0.8389390707015991,1.0,0.7709025740623474,0.7222222089767456,0.0,2.337026834487915,0.0,0.0,3.465503454208374,0.3430581986904144,0.0,0.8603463172912598,0.0,0.0,4.0,12.0,3.0,0.0,0.0,0.128898024559021,-4.377913475036621
LEYSMLJYTRMAED-UHFFFAOYSA-N,LEYSMLJYTRMAED,Cc1ccc(S(=O)(=O)NCc2ccccc2C)cc1,geom_drugs,True,batch7,-5.140035152435303,0.2435576617717743,3.4805705547332764,4.051470756530762,1.4830288887023926,0.9035698771476746,0.9110243320465088,0.8235852122306824,0.4736842215061188,1.0,2.052424430847168,0.0,0.0,5.5913615226745605,0.2794261872768402,0.0,0.6016324162483215,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.1830507069826126,-5.140035152435303
LFBZPGUVVGETIE-UHFFFAOYSA-N,LFBZPGUVVGETIE,O=C(O)CN=C1NC2(CCCCC2)Cc2ccccc21,geom_drugs,True,batch7,-4.235771179199219,0.208225280046463,4.9523210525512695,5.726428031921387,2.1282427310943604,0.9294910430908204,0.7456008791923523,0.5463443398475647,0.449999988079071,1.0,2.018251895904541,0.0,0.0309057347476482,5.018686771392822,0.0,0.1413154006004333,0.3661892414093017,0.0,0.0,1.0,10.0,3.0,2.0,0.0211249999701976,0.1803337037563324,-4.235771179199219
LFBZZHVSGAHQPP-UHFFFAOYSA-N,LFBZZHVSGAHQPP,CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3,geom_drugs,True,batch7,-5.286390781402588,0.2402473986148834,4.0371270179748535,5.13284969329834,2.334233045578003,0.9347670078277588,0.8946895599365234,0.7198113203048706,0.4545454680919647,0.0,2.223893642425537,0.0,0.0,8.6578950881958,0.0,0.0,0.5088385939598083,1.0,0.6735076308250427,4.0,13.0,2.0,1.0,0.0613333322107791,0.1484701931476593,-5.286390781402588
LFEDVWFAJWDRJV-UHFFFAOYSA-N,LFEDVWFAJWDRJV,CCC1CN(C(=O)NCc2ccc(C)cc2)c2cc(C)ccc2O1,geom_drugs,True,batch7,-5.531257152557373,0.26885586977005,2.9504990577697754,3.779862403869629,1.886595129966736,1.1261935234069824,1.0,1.0,0.5833333134651184,0.0,2.128529787063598,0.0,0.0409564785659313,3.533994197845459,0.398323655128479,0.0421147495508194,0.7168688178062439,0.0,0.0,8.0,22.0,3.0,1.0,0.0,0.1279051899909973,-5.531257152557373
LFJUVPBDHBBXKT-UHFFFAOYSA-N,LFJUVPBDHBBXKT,CCOc1ccc(C(=O)Nc2ccncc2)cc1,geom_drugs,True,batch7,-5.200156211853027,0.3291263580322265,3.2060418128967285,4.1602702140808105,2.735353708267212,0.8042724132537842,1.0,0.8973469734191895,0.6666666865348816,0.0,2.1723885536193848,0.0,0.0,4.565383434295654,0.282421201467514,0.0,0.8617242574691772,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.169461190700531,-5.200156211853027
LFKFOZVBTANXNZ-UHFFFAOYSA-N,LFKFOZVBTANXNZ,CCCCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,geom_drugs,True,batch7,-3.8837034702301025,0.2457364350557327,3.8992936611175537,4.839179515838623,2.042121410369873,0.9997705817222596,1.0,0.9751774072647096,0.5789473652839661,1.0,2.0631003379821777,0.0,0.0,4.067488193511963,0.0,0.0,0.6925055384635925,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1821357011795044,-3.8837034702301025
LFQDUGANZTWVMK-UHFFFAOYSA-N,LFQDUGANZTWVMK,Cc1cccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1,geom_drugs,True,batch7,-5.689305782318115,0.2614181041717529,0.9601585865020752,2.4276108741760254,2.7840497493743896,0.9864659309387208,1.0,1.0,0.761904776096344,0.0,2.1132397651672363,0.0,0.009289919398725,6.100164890289307,0.0,0.1521423012018203,0.6045122742652893,0.0,0.0,5.0,20.0,4.0,3.0,0.0,0.1790475994348526,-5.689305782318115
LFRDEVWAMJRBPU-UHFFFAOYSA-N,LFRDEVWAMJRBPU,FC(F)(F)c1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,geom_drugs,True,batch7,-5.607156276702881,0.2519804537296295,0.9431670308113098,2.620025396347046,2.6369056701660156,1.2296487092971802,1.0,1.0,0.517241358757019,0.0,2.112820625305176,0.0,0.0043346690945327,2.246590375900269,0.0,0.0108812376856803,1.0,0.0,0.0,3.0,21.0,3.0,3.0,0.0,0.1386830657720565,-5.607156276702881
LFROCFDQMGUQAE-MHWRWJLKSA-N,LFROCFDQMGUQAE,CC(=O)Nc1ccc(/C=C2/Sc3ccccc3C2=O)cc1,geom_drugs,True,batch7,-6.38280725479126,0.268799364566803,2.514798879623413,1.450796365737915,1.5318901538848877,0.9261935353279114,1.0,1.0,0.7142857313156128,0.0,2.365297555923462,0.0,0.0,6.95425271987915,0.8596393465995789,0.0,0.4654038846492767,0.0,0.0,7.0,20.0,1.0,1.0,0.0,0.191439539194107,-6.38280725479126
LFYJSSARVMHQJB-QIXNEVBVSA-N,LFYJSSARVMHQJB,C=C[C@@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C,geom_drugs,True,batch7,-3.1822781562805176,0.2287440001964569,3.2875897884368896,4.611220359802246,2.2294297218322754,0.98910391330719,0.927312195301056,0.8454599976539612,0.5263158082962036,1.0,1.7939285039901731,0.0,0.0,4.041636943817139,0.0745795667171478,0.0,0.3197342157363891,0.0,0.0,2.0,16.0,1.0,1.0,0.0,0.1472126543521881,-3.1822781562805176
LGJAXSGTPKDJHN-UHFFFAOYSA-O,LGJAXSGTPKDJHN,Clc1ccc(-c2ccc(C[NH2+]CC3CCCO3)o2)cc1,geom_drugs,True,batch7,-5.490611553192139,0.3004649877548218,2.500669479370117,2.5571911334991455,3.3910045623779297,0.9547526836395264,1.0,1.0,0.6499999761581421,0.0,2.1613476276397705,0.0,0.0850271359086036,4.694868564605713,0.5077221989631653,0.1486550420522689,0.3451058566570282,0.0,0.0,6.0,20.0,1.0,2.0,0.0,0.1240772753953933,-5.490611553192139
LGQVQRZPJCQBQV-UHFFFAOYSA-N,LGQVQRZPJCQBQV,N#CC1=C(S)N(c2ccccc2)C(c2ccco2)NC1=O,geom_drugs,True,batch7,-4.26407527923584,0.1816789209842682,4.788349151611328,5.091429233551025,1.2996317148208618,0.9037419557571412,0.6637487411499023,0.5463443398475647,0.380952388048172,1.0,1.8285584449768064,0.0,0.0,6.855684280395508,0.1231367960572242,0.0,0.4837999641895294,0.0,0.0,2.0,10.0,2.0,4.0,0.0617999993264675,0.1504367142915725,-4.26407527923584
LGTHCIBTGAMHMK-UHFFFAOYSA-N,LGTHCIBTGAMHMK,O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc(F)cc1,geom_drugs,True,batch7,-6.041772842407227,0.2544835209846496,3.786337614059448,4.32403564453125,1.9453576803207395,0.9437132477760316,1.0,0.9589627385139464,0.5909090638160706,1.0,1.9585946798324585,0.0,0.0,5.732029438018799,0.279653936624527,0.0,0.3350671827793121,0.0,0.0,7.0,18.0,3.0,3.0,0.0,0.1675337105989456,-6.041772842407227
LGXKAGKITRVDGE-UHFFFAOYSA-O,LGXKAGKITRVDGE,CN1CCN(CC[NH+]2CCn3c2nc2ccccc23)CC1,geom_drugs,True,batch7,-6.379985809326172,0.2635567188262939,1.2346470355987549,1.3147772550582886,3.118618965148926,0.9974193572998048,1.0,1.0,0.761904776096344,1.0,2.059466600418091,0.0,0.039058394730091,2.5856950283050537,0.0,0.0858453661203384,1.0,0.0,0.0,9.0,27.0,5.0,1.0,0.0,0.1546424180269241,-6.379985809326172
LHMXSGJHEUTTLE-UHFFFAOYSA-O,LHMXSGJHEUTTLE,COc1ccc(N(C(=O)c2ccc(F)cc2)C2=CC3CCC(C2)[NH+]3C)cc1,geom_drugs,True,batch7,-4.042491912841797,0.2523518204689026,4.04874324798584,4.898749351501465,1.8284285068511963,1.2180931568145752,1.0,0.94516521692276,0.4814814925193786,0.0,2.218066453933716,0.0,0.0051349205896258,6.832041263580322,0.311754822731018,0.1389334499835968,0.5881261229515076,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.6026148200035095,-4.042491912841797
LHSNENPABAADRR-UHFFFAOYSA-N,LHSNENPABAADRR,O=P(Nc1c(Cl)cccc1Cl)(c1ccccc1)c1nc2c(s1)CCCC2,geom_drugs,True,batch7,-4.80665397644043,0.2082687616348266,4.739062309265137,5.629453659057617,2.222768545150757,1.2238852977752686,0.872934877872467,0.7238799929618835,0.3461538553237915,1.0,1.958073377609253,0.0,0.0,5.772942066192627,0.1650364249944687,0.0,0.6124529838562012,0.0,0.0,6.0,15.0,1.0,0.0,0.0,0.1329445242881775,-4.80665397644043
LHULDYOHOFDUNM-UHFFFAOYSA-N,LHULDYOHOFDUNM,COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)o2)cc1Cl,geom_drugs,True,batch7,-4.286538600921631,0.2471497654914856,3.915961980819702,3.1213696002960205,1.092174410820007,1.0820358991622925,0.9507184028625488,0.8333140015602112,0.4583333432674408,0.0,2.3256969451904297,0.0,0.0185019504278898,6.075910568237305,0.7603221535682678,0.1462900936603546,0.2666409015655517,0.0,0.0,4.0,15.0,2.0,2.0,0.0,0.1331361234188079,-4.286538600921631
LIAUGCYJKMGURJ-UHFFFAOYSA-N,LIAUGCYJKMGURJ,COc1ccc(C)cc1NC(=O)c1nn(C)cc1Br,geom_drugs,True,batch7,-5.428103923797607,0.2835249602794647,2.1275177001953125,3.3198704719543457,2.088315963745117,0.8834981918334961,1.0,0.8227894902229309,0.7368420958518982,0.0,2.2509138584136963,0.0,0.0,3.253242015838623,0.4448738992214203,0.0,1.0,0.0,0.0,2.0,14.0,5.0,2.0,0.0,0.1720074862241745,-5.428103923797607
LIKHXLCMRMLWIA-UHFFFAOYSA-N,LIKHXLCMRMLWIA,CC1CCc2nc(N)c(C#N)c(-c3ccncc3)c2C1,geom_drugs,True,batch7,-5.12996768951416,0.2477991282939911,4.258419513702393,4.967111587524414,1.561423897743225,0.8920716643333435,0.9110243320465088,0.8495286703109741,0.449999988079071,1.0,1.896231174468994,0.0,0.0,7.627397537231445,0.1249957680702209,0.0,0.3419135510921478,0.0,0.0,3.0,18.0,1.0,1.0,0.0649583339691162,0.3000948131084442,-5.12996768951416
LITYOAMZVKPAFJ-UHFFFAOYSA-N,LITYOAMZVKPAFJ,O=C(NC1CCCCCCC1)NC1CCCCC1,geom_drugs,True,batch7,-6.537598133087158,0.2809796631336212,1.6065645217895508,3.0360264778137207,2.6060245037078857,0.9570465683937072,1.0,1.0,0.7777777910232544,0.0,2.1899712085723877,0.0,0.0426927097141742,3.012908697128296,0.560476541519165,0.0430679433047771,0.5025116801261902,0.0,0.0,7.0,29.0,3.0,2.0,0.0,0.2532713115215301,-6.537598133087158
LIZIOVMAJOJSNM-UHFFFAOYSA-N,LIZIOVMAJOJSNM,COc1ccc(NC(=O)NC(C(F)(F)F)C(F)(F)F)cc1,geom_drugs,True,batch7,-5.3341145515441895,0.2798250615596771,4.029783725738525,5.010765552520752,2.64607834815979,0.8375914096832275,0.9709548354148864,0.7716982960700989,0.523809552192688,2.0,1.9027013778686523,0.0,8.68632851052098e-05,7.571258068084717,0.0,0.0206290762871503,0.104932926595211,0.0,0.0,2.0,15.0,3.0,2.0,0.0,0.1631268560886383,-5.3341145515441895
LJGHYPLBDBRCRZ-UHFFFAOYSA-N,LJGHYPLBDBRCRZ,Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1,geom_drugs,True,batch7,-7.510109424591064,0.3390398025512695,0.0479321777820587,1.7718920707702637,3.415936231613159,0.7652186155319214,1.0,1.0,1.0,2.0,1.863373041152954,0.0,0.0,1.4685227870941162,0.569723904132843,0.0,0.912339448928833,0.0,0.0,6.0,19.0,4.0,2.0,0.4363333284854889,0.3619198799133301,-7.510109424591064
LJHWMEFOWPATJQ-UXHICEINSA-O,LJHWMEFOWPATJQ,CCOC(=O)[C@@H]1CC[NH+](Cc2ccccc2)C[C@H]1c1ccccc1,geom_drugs,True,batch7,-5.049898624420166,0.2851562201976776,3.895028352737427,3.745394706726074,0.9507102370262146,1.1519140005111694,1.0,1.0,0.5416666865348816,0.0,2.374002456665039,0.0,0.077614389359951,3.4117889404296875,0.623790979385376,0.0784896314144134,1.0,0.0,0.0,8.0,26.0,1.0,2.0,0.0,0.1800378561019897,-5.049898624420166
LJIYYBNCQZTMPA-UHFFFAOYSA-N,LJIYYBNCQZTMPA,CCc1ccc(NC(=O)c2onc(C)c2Cl)cc1,geom_drugs,True,batch7,-5.227452754974365,0.3156565129756927,2.97445297241211,3.825225830078125,2.226837635040283,0.8238853216171265,1.0,0.9711086750030518,0.6666666865348816,0.0,2.1956963539123535,0.0,0.0,4.270202159881592,0.3763889968395233,0.0,1.0,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.1829898655414581,-5.227452754974365
LJYNXMMMAARRQC-UHFFFAOYSA-N,LJYNXMMMAARRQC,Cc1ccc2nc(-c3ccccc3)c(CN3CCN(c4ccccc4F)CC3)n2c1,geom_drugs,True,batch7,-5.8201518058776855,0.3092385530471802,3.532099723815918,3.611654758453369,1.271343469619751,1.3338781595230105,1.0,1.0,0.4666666686534881,0.0,2.2494564056396484,0.0,0.1316383928060531,3.23128604888916,0.6342924237251282,0.1316706091165542,1.0,0.0,0.0,10.0,26.0,2.0,2.0,0.0,0.1165037602186203,-5.8201518058776855
LKFROTKIHSCCSP-UHFFFAOYSA-N,LKFROTKIHSCCSP,CCc1cc2c(NCC3CCCO3)ncnc2s1,geom_drugs,True,batch7,-5.031749248504639,0.2882627844810486,2.788717746734619,3.8081822395324703,2.873535394668579,0.8529319167137146,1.0,0.7976417541503906,0.6666666865348816,1.0,1.976170301437378,0.0,0.0,4.440126419067383,0.0,0.0,0.3118238449096679,0.0,0.0,6.0,16.0,3.0,1.0,0.0,0.2156188488006591,-5.031749248504639
LKJHMFSAGKKMNI-UHFFFAOYSA-N,LKJHMFSAGKKMNI,Oc1ccc2ccccc2c1C=Nc1cc(C(F)(F)F)ccc1N1CCCC1,geom_drugs,True,batch7,-5.652172565460205,0.2429475635290146,4.482113838195801,5.424775123596191,2.8184378147125244,1.1838853359222412,0.9948151707649232,0.845880389213562,0.4642857015132904,2.0,1.8708419799804688,0.0,0.0314250327646732,2.8657333850860596,0.004258100874722,0.0646304413676261,0.7823032140731812,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.4000931978225708,-5.652172565460205
LKJUICXNJNDAAR-UHFFFAOYSA-N,LKJUICXNJNDAAR,CCC1CCCCN1C(=O)Nc1cc(Cl)ccc1OC,geom_drugs,True,batch7,-5.403346538543701,0.267678290605545,2.4320716857910156,3.688101053237915,2.442161798477173,0.9805878400802612,1.0,1.0,0.699999988079071,0.0,2.2562880516052246,0.0,0.0215063616633415,3.021427869796753,0.0,0.0433569923043251,0.6905825734138489,0.0,0.0,10.0,25.0,4.0,2.0,0.0,0.1584144979715347,-5.403346538543701
LKKDLBSFTPNAEB-XNTDXEJSSA-N,LKKDLBSFTPNAEB,C/C(=N\NC(=O)c1sccc1C)c1ccncc1,geom_drugs,True,batch7,-5.380056858062744,0.3146863877773285,2.057610273361206,3.63759446144104,2.3142573833465576,0.8253763318061829,1.0,0.8714034557342529,0.7222222089767456,0.0,2.276554822921753,0.0,0.0,2.348768472671509,0.0,0.0,0.5385685563087463,0.0,0.0,3.0,17.0,3.0,0.0,0.0,0.182744413614273,-5.380056858062744
LKLCXKAYUHYWRB-UHFFFAOYSA-N,LKLCXKAYUHYWRB,O=C(Cc1ccc2c(c1)CCCC2)Nc1ccc2ccccc2c1,geom_drugs,True,batch7,-6.290650367736816,0.2410541921854019,3.1910207271575928,4.522353172302246,2.10535192489624,1.085849404335022,1.0,1.0,0.625,1.0,1.8825091123580933,0.0,0.0,4.574000358581543,0.1807673275470733,0.0,0.6139826774597168,0.0,0.0,5.0,25.0,2.0,0.0,0.0,0.2030694484710693,-6.290650367736816
LKYSZEMWNWCNAM-UHFFFAOYSA-N,LKYSZEMWNWCNAM,COc1ccc(S(=O)(=O)Nc2ccccn2)cc1,geom_drugs,True,batch7,-5.024957656860352,0.3331257402896881,0.3138913512229919,2.0293538570404053,3.2316672801971436,0.7987670302391052,1.0,0.9670400023460388,0.8888888955116272,0.0,2.2844655513763428,0.0,0.0,1.7433829307556152,0.3728029429912567,0.0,1.0,0.0,0.0,2.0,17.0,4.0,1.0,0.1105333343148231,0.1171097233891487,-5.024957656860352
LLJYMWURATYZSP-UHFFFAOYSA-N,LLJYMWURATYZSP,COc1ccc(Nc2nc(=O)[nH]nc2C)cc1,geom_drugs,True,batch7,-5.254631042480469,0.3853148519992828,3.0840909481048584,2.279784679412842,1.552121639251709,0.7377777695655823,0.973884344100952,0.6201061010360718,0.7058823704719543,1.0,1.9250564575195312,0.0,0.045946042984724,2.9412271976470947,0.0,0.0467216894030571,0.826592743396759,1.0,0.403651088476181,8.0,11.0,5.0,1.0,0.2763888835906982,0.1370028704404831,-5.254631042480469
LLMKTDQDFYIJMW-UHFFFAOYSA-N,LLMKTDQDFYIJMW,O=C1CC(N2CCSCC2)C(=O)N1c1ccc(F)cc1,geom_drugs,True,batch7,-7.1498799324035645,0.3041284680366516,0.8424360156059265,1.608809232711792,3.3809454441070557,0.8957132697105408,1.0,1.0,0.8500000238418579,0.0,2.3754360675811768,0.0,0.0566244423389434,3.9738411903381343,0.2256508916616439,0.1315379440784454,0.5019944310188293,0.0,0.0,5.0,23.0,4.0,1.0,0.0,0.1873149871826172,-7.1498799324035645
LLTGGIWRALLTSM-UHFFFAOYSA-N,LLTGGIWRALLTSM,O=C(NCCO)c1cccc2c1-c1ccccc1C2=O,geom_drugs,True,batch7,-3.7444732189178462,0.2003659754991531,5.311316967010498,5.785023212432861,1.2165889739990234,0.8536487221717834,0.6499643921852112,0.424764335155487,0.3499999940395355,1.0,1.9746649265289309,0.0,0.0,4.45235538482666,0.2185385972261428,0.0,0.4189071953296661,1.0,0.4264833033084869,1.0,9.0,3.0,2.0,0.0799999982118606,0.1420386284589767,-3.7444732189178462
LMCPZGSZKWYTKA-UHFFFAOYSA-N,LMCPZGSZKWYTKA,CN1CCC(N(C)C(=O)NC2CCCCC2)CC1,geom_drugs,True,batch7,-6.017585277557373,0.3015379905700683,0.3444132506847381,1.4640405178070068,3.343282699584961,0.9437992572784424,1.0,1.0,0.9444444179534912,0.0,2.2417962551116943,0.0,0.0823855921626091,3.1241040229797363,0.0,0.082504317164421,0.3762714266777038,1.0,0.7521613240242004,13.0,30.0,4.0,2.0,0.0,0.1469483971595764,-6.017585277557373
LMERJRVGFBHEIQ-UHFFFAOYSA-N,LMERJRVGFBHEIQ,COc1cc2c(cc1Cl)C(=O)C(F)(c1ccccc1)C(=O)N2,geom_drugs,True,batch7,-5.7538743019104,0.2583121061325073,4.273983478546143,3.750281810760498,0.5322242975234985,0.9279999732971193,1.0,0.8811323046684265,0.5454545617103577,1.0,1.8491199016571045,0.0,0.0,5.411823272705078,0.4699409306049347,0.0,0.9857006072998048,0.0,0.0,5.0,14.0,2.0,2.0,0.0,0.1446321308612823,-5.7538743019104
LMLNXBLUAMUFNZ-UHFFFAOYSA-N,LMLNXBLUAMUFNZ,CCc1c(C)sc(NC(=O)C2CCCO2)c1C#N,geom_drugs,True,batch7,-4.932152271270752,0.281196266412735,3.658339262008667,3.749580383300781,1.2891452312469482,0.8590680956840515,0.9847522974014282,0.6979365348815918,0.6111111044883728,1.0,2.038313865661621,0.0,0.0,2.882134437561035,0.6115607023239136,0.0,0.6114687323570251,0.0,0.0,5.0,14.0,3.0,2.0,0.0264999996870756,0.191905602812767,-4.932152271270752
LMVLICSGVDWDSM-UHFFFAOYSA-N,LMVLICSGVDWDSM,CC(=O)C12OC1(C)CC1C3CC=C4CC(O)CCC4(C)C3CCC12C,geom_drugs,True,batch7,-6.804596424102783,0.2400290817022323,3.4285964965820312,3.8871800899505615,1.5005004405975342,1.2305662631988523,1.0,1.0,0.6399999856948853,1.0,1.9044606685638428,0.0,0.0,1.899944305419922,0.9382179379463196,0.0,0.4329812526702881,1.0,0.8847150206565857,10.0,32.0,1.0,2.0,0.0,0.4890014827251434,-6.804596424102783
LNNIKLNELUQODG-GQCTYLIASA-N,LNNIKLNELUQODG,O=C(/C=C/c1ccco1)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch7,-5.621649265289307,0.3343077301979065,3.5874478816986084,2.6928842067718506,0.454946368932724,0.7888172268867493,0.9749765992164612,0.7198113203048706,0.6315789222717285,0.0,2.168994188308716,0.0,0.0,3.8497745990753174,0.6180521845817566,0.0,0.5104566812515259,0.0,0.0,2.0,13.0,4.0,4.0,0.0093333330005407,0.357438713312149,-5.621649265289307
LNQQIKJLUNIPGB-UHFFFAOYSA-N,LNQQIKJLUNIPGB,COC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccccc1C(F)(F)F,geom_drugs,True,batch7,-2.9368765354156494,0.1650170087814331,6.900429725646973,5.849393367767334,-1.5967203378677368,1.205390691757202,0.6597269773483276,0.598231315612793,0.25,0.0,2.3211183547973633,0.0,6.045611735316925e-05,8.112055778503418,0.5535925030708313,0.0251846630126237,0.8132150769233704,0.0,0.0,5.0,12.0,1.0,1.0,0.0,0.2683821022510528,-2.9368765354156494
LNTXOXYPBIGGHW-UHFFFAOYSA-N,LNTXOXYPBIGGHW,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCOCC1,geom_drugs,True,batch7,-4.901048183441162,0.1823170930147171,5.357276916503906,6.327834129333496,1.975042939186096,1.2334049940109253,0.7691609859466553,0.6817218661308289,0.3333333432674408,1.0,1.7182432413101196,0.0,0.0,5.974846839904785,0.2134899049997329,0.0,0.5706632137298584,0.0,0.0,2.0,9.0,1.0,1.0,0.0,0.1416881829500198,-4.901048183441162
LNUMEZKUSAWDJM-UHFFFAOYSA-N,LNUMEZKUSAWDJM,CCCCCCn1c(C(C)O)nc2ccccc21,geom_drugs,True,batch7,-5.644642353057861,0.2673840522766113,3.0350778102874756,3.996878147125244,2.2951581478118896,0.8991254568099976,1.0,1.0,0.7222222089767456,1.0,1.837930917739868,0.0,0.0,3.2549796104431152,0.7526410222053528,0.0,1.0,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.1529765129089355,-5.644642353057861
LOODFXXGLJVXQT-GZTJUZNOSA-N,LOODFXXGLJVXQT,C/C(=N\Nc1ccccn1)c1ccc(C#N)cc1,geom_drugs,True,batch7,-5.181635856628418,0.3363094925880432,0.74343341588974,1.6471174955368042,2.8441669940948486,0.794465959072113,1.0,0.9192217588424684,0.7222222089767456,0.0,2.284217119216919,0.0,0.0,3.260772943496704,0.1547677367925644,0.0,0.3929303884506225,0.0,0.0,3.0,17.0,3.0,0.0,0.0133750000968575,0.176277607679367,-5.181635856628418
LOOMGBANYDMLRT-UHFFFAOYSA-N,LOOMGBANYDMLRT,CCOP(=O)(C#CC(C)(C)C)C(O)(c1ccccc1)C(F)(F)F,geom_drugs,True,batch7,-3.4565045833587646,0.1707293391227722,5.324076175689697,5.257015228271484,0.4446876049041748,1.087856650352478,0.676061749458313,0.676061749458313,0.260869562625885,0.0,2.2857344150543213,0.0,0.0015656067989766,6.506603240966797,0.4314844310283661,0.0240871869027614,0.4308711588382721,0.0,0.0,3.0,15.0,0.0,1.0,0.0,0.1402436345815658,-3.4565045833587646
LOQUXPIMUMSWFA-UHFFFAOYSA-N,LOQUXPIMUMSWFA,Cc1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch7,-6.2769317626953125,0.2823577523231506,3.023405075073242,4.166293144226074,2.002674102783203,0.8642867207527161,1.0,1.0,0.75,1.0,1.8469834327697752,0.0,0.0,4.732429504394531,0.0,0.0,0.5668588876724243,0.0,0.0,5.0,19.0,3.0,1.0,0.0615000016987323,0.2564303576946258,-6.2769317626953125
LOQUYXSLCUOCKW-UHFFFAOYSA-N,LOQUYXSLCUOCKW,O=Cc1c(NC2CCCCC2)c2ccccc2[nH]c1=O,geom_drugs,True,batch7,-5.364046573638916,0.1730592101812362,4.8480634689331055,4.704991340637207,0.4009177982807159,0.9025089740753174,0.7075452208518982,0.6201061010360718,0.4000000059604645,3.0,1.5663679838180542,0.0,0.0,6.312004089355469,0.0,0.0,0.0614292249083519,0.0,0.0,5.0,10.0,1.0,1.0,0.008166667073965,0.1975605487823486,-5.364046573638916
LOSJNRBXNQTUNT-UHFFFAOYSA-N,LOSJNRBXNQTUNT,Cc1ccccc1C(c1ccccc1C)N1C2CCC1CC(O)(c1ccccc1)C2,geom_drugs,True,batch7,-5.5206780433654785,0.2847460806369781,4.518695831298828,4.226260662078857,0.7800836563110352,1.4132473468780518,1.0,1.0,0.4666666686534881,0.0,2.276386260986328,0.0,0.0772133246064186,3.993786573410034,0.5198933482170105,0.0903866216540336,1.0,0.0,0.0,12.0,21.0,2.0,2.0,0.0,0.157928466796875,-5.5206780433654785
LOTATGVWSZVHJX-UHFFFAOYSA-N,LOTATGVWSZVHJX,S=c1[nH]nc(-c2cccc(Cl)c2)n1CCN1CCCCC1,geom_drugs,True,batch7,-4.5666422843933105,0.2555135190486908,4.174346446990967,4.50394344329834,1.2050782442092896,1.016974925994873,0.8592575192451477,0.8592575192451477,0.4285714328289032,0.0,2.181874990463257,0.0,0.0811138749122619,4.480807304382324,0.6438105702400208,0.1222381144762039,1.0,0.0,0.0,7.0,16.0,0.0,1.0,0.0,0.1413607150316238,-4.5666422843933105
LOVYUXPYQODUEJ-UHFFFAOYSA-N,LOVYUXPYQODUEJ,O=C1CC(=O)N(CCc2ccc(F)cc2)C(=O)N1,geom_drugs,True,batch7,-5.363476276397705,0.3738084733486175,1.570043683052063,1.2255343198776243,2.7255663871765137,0.7558709383010864,1.0,0.8454599976539612,0.7777777910232544,0.0,2.202988862991333,0.0,0.0161062870174646,2.091538667678833,0.2434704005718231,0.0437953881919384,0.6640000343322754,0.0,0.0,5.0,16.0,5.0,2.0,0.1080000028014183,0.1347694247961044,-5.363476276397705
LPLIFBCMDOJGDR-WYMLVPIESA-N,LPLIFBCMDOJGDR,C=CCOc1ccc(/C(CC)=N/O)c(OC)c1,geom_drugs,True,batch7,-2.9403140544891357,0.3454477787017822,2.2315468788146973,1.6226252317428589,2.16522216796875,0.8190968036651611,1.0,1.0,0.8235294222831726,1.0,2.0510222911834717,0.0,0.0813827142119407,3.8913931846618657,0.0194824840873479,0.1834269016981125,0.1374686062335968,0.0,0.0,11.0,21.0,4.0,3.0,0.0,0.1412537395954132,-2.9403140544891357
LPMPPYTYFNJDFX-UHFFFAOYSA-N,LPMPPYTYFNJDFX,CC1CCCC(NC(=O)Cc2ccc(Br)cc2)C1C,geom_drugs,True,batch7,-5.028867721557617,0.2574761807918548,0.6233419179916382,1.1636580228805542,2.937051296234131,0.984573483467102,1.0,1.0,0.8947368264198303,0.0,2.2543764114379883,0.0,0.0,1.0084656476974487,0.8157542943954468,0.0,1.0,0.0,0.0,7.0,27.0,2.0,1.0,0.0,0.1522874534130096,-5.028867721557617
LPPMOHMAXHHQQW-GZTJUZNOSA-N,LPPMOHMAXHHQQW,C/C(=N\Nc1nc2c(s1)CCCC2)c1ccccc1,geom_drugs,True,batch7,-5.782247543334961,0.2650330066680908,3.989935159683227,4.683412551879883,3.1822235584259033,0.8962293863296509,0.9863174557685852,0.7498234510421753,0.5263158082962036,1.0,2.047044038772583,0.0,0.0,4.630129814147949,0.1325690448284149,0.0,0.8528425097465515,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.2024607211351394,-5.782247543334961
LPSZYSLEMTUXMK-UHFFFAOYSA-N,LPSZYSLEMTUXMK,CC(C)c1nc2sc3c(=O)[nH]c(=S)[nH]c3c2c2c1CCCC2,geom_drugs,True,batch7,-4.1937150955200195,0.1584008038043975,5.403176307678223,4.685452461242676,1.570620059967041,1.006853103637695,0.6133931279182434,0.2950469851493835,0.3636363744735718,0.0,2.214806079864502,0.0,0.0,1.6566354036331177,0.7200191617012024,0.0,0.4812897443771362,0.0,0.0,1.0,4.0,3.0,1.0,0.0192499998956918,0.1846006512641906,-4.1937150955200195
LPYNZCSHQQQBOD-UHFFFAOYSA-N,LPYNZCSHQQQBOD,O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch7,-5.97734260559082,0.3192660212516784,2.3837735652923584,3.3318839073181152,2.9216246604919434,0.8156846165657043,1.0,0.7198113203048706,0.6499999761581421,1.0,1.9850928783416748,0.0,0.0180746987462043,4.030508518218994,0.2761514484882355,0.0429525636136531,0.5094878673553467,0.0,0.0,3.0,13.0,5.0,4.0,0.0,0.1464243084192276,-5.97734260559082
LQIFGBZNCMFSGI-UHFFFAOYSA-N,LQIFGBZNCMFSGI,O=C(NCN1CCc2ccccc2C1)c1ccccc1,geom_drugs,True,batch7,-6.008233070373535,0.3390789926052093,2.156456232070923,2.0045769214630127,2.6617305278778076,0.9156128764152528,1.0,1.0,0.699999988079071,0.0,2.256537437438965,0.0,0.1493721306324005,3.16129469871521,0.3022643625736236,0.1494280844926834,0.5485608577728271,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.1308270543813705,-6.008233070373535
LQPGMZRJIRKDEN-UHFFFAOYSA-N,LQPGMZRJIRKDEN,CSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C(N)=O,geom_drugs,True,batch7,-5.360153675079346,0.292045384645462,3.728532552719116,4.339209079742432,1.724674105644226,0.8475412130355835,0.961738348007202,0.520400881767273,0.5454545617103577,0.0,2.5954785346984863,0.0,0.0008133615483529,5.93679141998291,0.2930892705917358,0.0105811525136232,0.8033117651939392,0.0,0.0,5.0,9.0,5.0,1.0,0.2213333398103714,0.1315207332372665,-5.360153675079346
LQVIEQQCGZUCFR-UHFFFAOYSA-N,LQVIEQQCGZUCFR,Cc1cc2c(c(=O)o1)C(C(C)C)C(C#N)=C(N)O2,geom_drugs,True,batch7,-6.066644191741943,0.3276431262493133,2.6083409786224365,2.0210394859313965,2.212427854537964,0.8032687902450562,1.0,0.94516521692276,0.7222222089767456,1.0,1.882183313369751,0.0,0.0173206944018602,2.028236389160156,0.1867086142301559,0.0488281324505806,0.8044103980064392,0.0,0.0,8.0,18.0,3.0,3.0,0.2924999892711639,0.2661109566688537,-6.066644191741943
LQZDITVHPBWIFA-UHFFFAOYSA-N,LQZDITVHPBWIFA,OCc1nnn(-c2cccc(C(F)(F)F)c2)c1CO,geom_drugs,True,batch7,-6.1408162117004395,0.3440609276294708,2.1407763957977295,3.345332622528076,2.081068754196167,0.7735340595245361,1.0,0.8932783007621765,0.7894737124443054,1.0,1.6777963638305664,0.0,0.0036388109438121,5.333266258239746,0.4726603329181671,0.0113516524434089,0.7321563363075256,2.0,1.357895851135254,8.0,15.0,5.0,2.0,0.1861666738986969,0.2146047055721283,-6.1408162117004395
LRDAFTUQSQUNCK-UHFFFAOYSA-N,LRDAFTUQSQUNCK,N#Cc1ccccc1NC(=O)CC1CCCCC1,geom_drugs,True,batch7,-5.644595623016357,0.2861167192459106,0.4345004558563232,1.5153201818466189,3.241783142089844,0.8569462299346924,1.0,1.0,1.0,1.0,2.093197822570801,0.0,0.0,1.468737006187439,0.6060137748718262,0.0,0.7059196829795837,0.0,0.0,9.0,28.0,3.0,1.0,0.0,0.2050448358058929,-5.644595623016357
LRHBWVKJFUBDAI-UHFFFAOYSA-N,LRHBWVKJFUBDAI,CC(=O)N1CCC(O)(c2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch7,-6.764586448669434,0.2892020344734192,2.779088258743286,1.977648377418518,2.100635051727295,0.8512114882469177,1.0,0.9711086750030518,0.6842105388641357,1.0,1.9164413213729856,0.0,0.0,3.4266223907470703,0.4343731999397278,0.0,0.7355409264564514,0.0,0.0,7.0,19.0,3.0,4.0,0.0,0.1319139897823333,-6.764586448669434
LRKFFLMURJVBAR-UHFFFAOYSA-N,LRKFFLMURJVBAR,Cc1cc(C(=O)NNc2cc(Cl)ccc2Cl)no1,geom_drugs,True,batch7,-5.567716598510742,0.3279767334461212,0.4879146516323089,1.490931510925293,3.240723133087158,0.8058781623840332,1.0,0.9289505481719972,0.8888888955116272,0.0,2.3673601150512695,0.0,0.0,2.217247009277344,0.2154476940631866,0.0,1.0,1.0,0.2426177412271499,7.0,15.0,5.0,1.0,0.1193333342671394,0.1936416178941726,-5.567716598510742
LRRMQNGSYOUANY-OMCISZLKSA-N,LRRMQNGSYOUANY,O/N=C/c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O,geom_drugs,True,batch7,-6.70857572555542,0.321307361125946,0.2595815062522888,1.9230455160140991,3.424987316131592,0.8026379942893982,1.0,1.0,0.8421052694320679,1.0,1.7482677698135376,0.0,0.0022287026513367,6.922390460968018,0.1574369966983795,0.142396405339241,0.7119910717010498,0.0,0.0,4.0,19.0,1.0,2.0,0.0543750002980232,0.2157526910305023,-6.70857572555542
LRSSLFRPVMFDRE-UHFFFAOYSA-N,LRSSLFRPVMFDRE,CN1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch7,-4.684383869171143,0.2578198313713074,3.464322566986084,4.117257595062256,1.5326770544052124,0.8445878028869629,0.8193626403808594,0.6460495591163635,0.5555555820465088,0.0,2.2592949867248535,0.0,0.0001160160463768,8.251240730285645,0.1492135524749755,0.1367123872041702,0.3946592509746551,0.0,0.0,2.0,11.0,3.0,0.0,0.0,0.1584938764572143,-4.684383869171143
LRWNVTZFRWJIQW-UHFFFAOYSA-N,LRWNVTZFRWJIQW,COc1cccc(OC)c1OCCN1CCCC1,geom_drugs,True,batch7,-5.127634525299072,0.2971526682376861,3.1302530765533447,3.139843463897705,1.040280818939209,0.8822938799858093,1.0,1.0,0.7222222089767456,1.0,2.0996062755584717,0.0,0.0513694025576114,5.1459269523620605,0.5552938580513,0.1323831677436828,1.0,0.0,0.0,12.0,22.0,3.0,4.0,0.0,0.2029052972793579,-5.127634525299072
LSDVGELVPNKBPO-UHFFFAOYSA-N,LSDVGELVPNKBPO,Cc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1,geom_drugs,True,batch7,-5.641706943511963,0.2521424889564514,0.8205241560935974,2.2343220710754395,3.2494921684265137,1.0518136024475098,1.0,1.0,0.7727272510528564,0.0,2.214193344116211,0.0,0.0,0.6329688429832458,0.9370301961898804,0.0,1.0,0.0,0.0,5.0,29.0,2.0,1.0,0.0,0.2036159783601761,-5.641706943511963
LSIACABSACQTKJ-UHFFFAOYSA-N,LSIACABSACQTKJ,O=C(Nc1cccc2ccccc12)N1CC=C(c2ccccc2)CC1,geom_drugs,True,batch7,-5.790702819824219,0.2638904154300689,3.6500182151794434,3.4615209102630615,1.290440797805786,1.1072975397109983,1.0,1.0,0.6000000238418579,0.0,2.2338380813598633,0.0,0.0294083189219236,4.4111199378967285,0.4307960569858551,0.0424352996051311,0.7781746983528137,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1496418714523315,-5.790702819824219
LTSGSFRZJKFMMU-UHFFFAOYSA-N,LTSGSFRZJKFMMU,CC(=O)Nc1ccc(OC(=O)N2CCCC2)cc1,geom_drugs,True,batch7,-4.435251235961914,0.3231057822704315,0.1107591539621353,1.803184986114502,3.381091356277466,0.821390688419342,1.0,0.8454599976539612,0.7777777910232544,1.0,2.070647716522217,0.0,0.0351298190653324,2.2150821685791016,0.4347358345985412,0.0447712503373622,1.0,0.0,0.0,3.0,15.0,5.0,2.0,0.0,0.1508779674768448,-4.435251235961914
LTTKIGSXIAQOSY-UHFFFAOYSA-N,LTTKIGSXIAQOSY,CC(C)(C)NC(=O)Nc1ccc2nccnc2c1,geom_drugs,True,batch7,-6.1999735832214355,0.3017666637897491,1.8653738498687744,2.989696502685547,3.11772084236145,0.8212186098098755,1.0,0.7935730814933777,0.7222222089767456,2.0,1.958301663398743,0.0,0.0096784867346286,4.99533224105835,0.1280541867017746,0.0433305129408836,0.6306531429290771,0.0,0.0,2.0,14.0,4.0,1.0,0.0921333357691764,0.1508484333753585,-6.1999735832214355
LTVWWXITZWRJJV-UHFFFAOYSA-O,LTVWWXITZWRJJV,CC1CCC[NH+](CCC(=O)c2ccc(Br)cc2)C1,geom_drugs,True,batch7,-5.645548343658447,0.3193470239639282,0.7188697457313538,2.1242220401763916,3.220776081085205,0.9372043013572692,1.0,1.0,0.8888888955116272,0.0,2.2238881587982178,0.0,0.1185875982046127,3.356696367263794,0.4400162100791931,0.1193177849054336,1.0,0.0,0.0,5.0,28.0,2.0,1.0,0.0,0.1302878260612487,-5.645548343658447
LUDAMWSZJVOJTF-UHFFFAOYSA-N,LUDAMWSZJVOJTF,CCCCc1ccc(NC(=S)N2CCCC2)cc1,geom_drugs,True,batch7,-5.024971961975098,0.2568956613540649,2.1107378005981445,3.199467182159424,3.164769411087036,0.9334766864776612,1.0,1.0,0.7222222089767456,1.0,2.0832457542419434,0.0,0.0,5.030235290527344,0.1769607216119766,0.0,0.9027531743049622,0.0,0.0,7.0,24.0,1.0,1.0,0.0,0.1685486435890197,-5.024971961975098
LUDNRBAAWJXVLM-UHFFFAOYSA-N,LUDNRBAAWJXVLM,CCc1ccc(NC(=O)Nc2ccncc2)cc1,geom_drugs,True,batch7,-5.613286018371582,0.3286991119384765,2.9852490425109863,3.3927180767059326,1.633551836013794,0.8155125379562378,1.0,0.8973469734191895,0.6666666865348816,1.0,1.9808415174484253,0.0,0.0387762747704982,3.860563278198242,0.4576282799243927,0.0432455576956272,0.4786535799503326,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.1278553456068039,-5.613286018371582
LUOYTQHKFPCKMG-UHFFFAOYSA-N,LUOYTQHKFPCKMG,COc1ccc(NC(=O)C2CCCO2)c(OC)c1,geom_drugs,True,batch7,-5.335097789764404,0.2774712145328522,3.841754198074341,4.803704261779785,2.281055450439453,0.8277276158332825,0.8971930742263794,0.6979365348815918,0.5555555820465088,1.0,1.822195053100586,0.0,0.0,6.109526634216309,0.135573148727417,0.0,0.4488769173622131,0.0,0.0,6.0,14.0,3.0,3.0,0.0,0.2059982270002365,-5.335097789764404
LUQHYSXMPGKDPT-UHFFFAOYSA-N,LUQHYSXMPGKDPT,COC(=O)c1sccc1NC(=O)c1ccc(Br)s1,geom_drugs,True,batch7,-4.12761116027832,0.3074918687343597,3.0958898067474365,3.912325859069824,1.9159008264541624,0.833548367023468,1.0,0.7449590563774109,0.7222222089767456,1.0,1.977496027946472,0.0,0.0177288670092821,5.1741485595703125,0.3728073537349701,0.0469700321555137,0.6026790142059326,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.171697735786438,-4.12761116027832
LUXQOROGFLZHGI-UHFFFAOYSA-N,LUXQOROGFLZHGI,S=C(NNC(=S)Nc1ccccc1)Nc1ccccc1,geom_drugs,True,batch7,-4.743734359741211,0.255254715681076,3.9766924381256104,4.8875250816345215,1.6074721813201904,0.9359999895095824,0.9959261417388916,0.6460495591163635,0.550000011920929,1.0,2.0424187183380127,0.0,0.0,5.176037311553955,0.1837009191513061,0.0,0.6513533592224121,0.0,0.0,6.0,12.0,3.0,1.0,0.0,0.4151848554611206,-4.743734359741211
LUYPAJTZTNUQNV-UHFFFAOYSA-N,LUYPAJTZTNUQNV,O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(c2cccc(F)c2)=NO1,geom_drugs,True,batch7,-5.356133460998535,0.2501111328601837,2.5148892402648926,3.5833706855773926,3.2548892498016357,1.183455228805542,1.0,1.0,0.5333333611488342,0.0,2.214935302734375,0.0,1.6577125279582106e-05,8.031671524047852,0.0,0.0113552240654826,0.4756900370121002,0.0,0.0,3.0,20.0,4.0,2.0,0.0,0.1613993942737579,-5.356133460998535
LVAULVAHYWWAQO-UHFFFAOYSA-N,LVAULVAHYWWAQO,Cc1cc(C)c2[nH]c(C(=O)Nc3ccc(F)cc3Br)cc2c1,geom_drugs,True,batch7,-6.340850353240967,0.2480043023824691,1.9854525327682495,1.2766138315200806,2.415489435195923,0.9805591106414796,1.0,1.0,0.7272727489471436,1.0,2.079737663269043,0.0,0.0,1.188747763633728,0.7411754727363586,0.0,1.0,1.0,0.4504347443580627,5.0,17.0,3.0,2.0,0.0,0.1380591541528701,-6.340850353240967
LVHDMTIVFYFVJJ-UHFFFAOYSA-N,LVHDMTIVFYFVJJ,CC(=O)Nc1cc(C(F)(F)F)ccc1Oc1cccc(Br)c1,geom_drugs,True,batch7,-5.397412300109863,0.2418056279420852,3.770069122314453,4.47379207611084,1.819223403930664,0.9487311840057372,0.9524599313735962,0.896551251411438,0.5,1.0,1.8086539506912231,0.0,0.00062973954482,6.622247695922852,0.4615359902381897,0.0117693152278661,0.738884449005127,0.0,0.0,1.0,15.0,1.0,1.0,0.0,0.1348472237586975,-5.397412300109863
LVHWRGUQGJLARP-UHFFFAOYSA-N,LVHWRGUQGJLARP,COc1ccccc1NC(=S)NCC1CCCO1,geom_drugs,True,batch7,-4.930398464202881,0.2874847054481506,0.2760351598262787,1.4782222509384155,3.2543258666992188,0.8744946122169495,1.0,1.0,1.0,0.0,2.29101824760437,0.0,0.0,2.4644758701324463,0.0,0.0,1.0,1.0,0.3809643685817718,13.0,24.0,4.0,4.0,0.0,0.1969715654850006,-4.930398464202881
LVIRGEJLFNCULO-UHFFFAOYSA-N,LVIRGEJLFNCULO,CCn1c(/C=C/N(C)c2ccccc2)[n+](CC)c2ccc(Cl)cc21,geom_drugs,True,batch7,-3.8215370178222656,0.2013738006353378,5.482879638671875,3.9452390670776367,-0.7116275429725647,1.1584515571594238,0.8047131299972534,0.6817218661308289,0.4166666567325592,0.0,2.1822569370269775,0.0,0.0,4.704775810241699,0.5267102718353271,0.0,1.0,0.0,0.0,6.0,11.0,2.0,1.0,0.0,0.1867546290159225,-3.8215370178222656
LVIUXYKXKDLEJT-UHFFFAOYSA-N,LVIUXYKXKDLEJT,O=C(Cc1cccs1)N1CCN=C1SCc1cccc(F)c1,geom_drugs,True,batch7,-5.214197635650635,0.2686534523963928,0.969320833683014,1.3109606504440308,2.903508424758911,1.012042999267578,1.0,1.0,0.8636363744735718,0.0,2.2082326412200928,0.0,0.0312361996620893,1.1806299686431885,0.7610428333282471,0.0865776315331459,1.0,0.0,0.0,6.0,23.0,3.0,0.0,0.0,0.3669330179691314,-5.214197635650635
LVMJIHHDOXUTII-UCFFOFKASA-N,LVMJIHHDOXUTII,O=C1NCC(=O)N2C(c3ccccc3)c3[nH]c4ccccc4c3C[C@@H]12,geom_drugs,True,batch7,-5.848703384399414,0.2421561032533645,4.181295871734619,4.751126289367676,1.6358927488327026,1.0514981746673584,1.0,0.9670400023460388,0.4799999892711639,1.0,2.0943424701690674,0.0,0.0,6.975060939788818,0.1447853147983551,0.0,0.3692565262317657,0.0,0.0,5.0,17.0,1.0,1.0,0.0173333324491977,0.1879602670669555,-5.848703384399414
LVXYUNSCWCGALH-UHFFFAOYSA-N,LVXYUNSCWCGALH,Cc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)s1,geom_drugs,True,batch7,-5.139580726623535,0.2947560548782348,1.4893215894699097,0.9510603547096252,2.6799705028533936,0.8595555424690247,1.0,1.0,0.7894737124443054,0.0,2.3749256134033203,0.0,0.0,5.867445945739746,0.7994145750999451,0.0,0.6191387176513672,0.0,0.0,7.0,19.0,2.0,1.0,0.0,0.1785084754228592,-5.139580726623535
LWDGAEIEXHVRPW-UHFFFAOYSA-N,LWDGAEIEXHVRPW,N=c1sccn1CC(=O)NCc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,-7.444321155548096,0.3157340288162231,0.6650050282478333,2.266791820526123,3.0900375843048096,0.8932186365127563,1.0,1.0,0.8421052694320679,1.0,2.0854170322418213,0.0,0.1025240868330001,4.076070308685303,0.5882923007011414,0.124209851026535,1.0,0.0,0.0,7.0,20.0,3.0,1.0,0.0,0.184153139591217,-7.444321155548096
LWPIDONEXXMZLL-UHFFFAOYSA-N,LWPIDONEXXMZLL,N#CCC(=O)Nn1c(=S)[nH]c2ccccc2c1=O,geom_drugs,True,batch7,-6.082421779632568,0.3514318168163299,2.5219221115112305,3.6384694576263423,2.7000246047973633,0.7622365355491638,1.0,0.6938678622245789,0.7222222089767456,1.0,2.096644878387451,0.0,0.0,2.9516537189483643,0.0,0.0,0.3678644895553589,0.0,0.0,6.0,11.0,4.0,1.0,0.3408888876438141,0.414536714553833,-6.082421779632568
LWPLXYPCRZFALK-UHFFFAOYSA-N,LWPLXYPCRZFALK,CC(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch7,-5.6745758056640625,0.258729338645935,4.2615065574646,4.179490566253662,0.8176534175872803,1.0445305109024048,1.0,0.9808375239372252,0.6190476417541504,2.0,1.7955329418182373,0.0,0.0583385378122329,4.74204158782959,0.4990184009075165,0.1057138741016388,1.0,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1771576553583145,-5.6745758056640625
LWRIUWKPFSDWBI-UHFFFAOYSA-N,LWRIUWKPFSDWBI,O=C(c1cccs1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch7,-6.064507484436035,0.3215065598487854,2.680208683013916,3.867525815963745,2.2491824626922607,0.9464086294174194,1.0,0.949233889579773,0.6499999761581421,0.0,2.280281782150269,0.0,0.1280211955308914,3.8521604537963863,0.5429197549819946,0.1423835009336471,1.0,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.1656431704759597,-6.064507484436035
LWSDYHNAIGPHPM-UHFFFAOYSA-N,LWSDYHNAIGPHPM,Cc1ccc(Cl)cc1NC(=O)C1CC1c1ccccc1,geom_drugs,True,batch7,-5.117173671722412,0.2558661997318268,3.1524527072906494,3.922172069549561,1.906497836112976,0.9376917481422424,1.0,0.9070757627487184,0.6000000238418579,1.0,1.7845405340194702,0.0,0.0,3.9802708625793457,0.4042723178863525,0.0,0.234785258769989,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1977789998054504,-5.117173671722412
LWZUUNIDWNNRQN-UHFFFAOYSA-N,LWZUUNIDWNNRQN,OCCN1C2CCC1CC(O)(c1ccc(F)cc1)C2,geom_drugs,True,batch7,-7.19132137298584,0.2769100666046142,1.745154857635498,3.0543503761291504,2.5300514698028564,0.8881720304489136,1.0,1.0,0.8947368264198303,1.0,1.648934841156006,0.0,0.0118172084912657,5.733260631561279,0.252141535282135,0.1175726354122161,0.3994104564189911,0.0,0.0,8.0,27.0,2.0,3.0,0.0,0.1596895307302475,-7.19132137298584
LXBZXWJSPFHBDK-UHFFFAOYSA-O,LXBZXWJSPFHBDK,CCc1cccc(NC(=O)Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)c1,geom_drugs,True,batch7,-5.20746374130249,0.2500016987323761,4.34180212020874,5.01597785949707,1.478297472000122,1.3259354829788208,1.0,0.9711086750030518,0.4333333373069763,0.0,2.257915735244751,0.0,1.204140858135361e-07,9.764071464538574,0.0,0.0114768417552113,0.4859616458415985,0.0,0.0,8.0,19.0,3.0,1.0,0.0,0.1412972211837768,-5.20746374130249
LYGABTPJDFCLOW-WJDWOHSUSA-N,LYGABTPJDFCLOW,Cc1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1C,geom_drugs,True,batch7,-3.5174338817596436,0.2550048232078552,3.852329015731811,5.06105375289917,2.1665124893188477,0.9413906931877136,1.0,1.0,0.6000000238418579,1.0,1.8690017461776731,0.0,0.0,4.896129131317139,0.35708749294281,0.0,0.4630819261074066,0.0,0.0,5.0,19.0,1.0,1.0,0.0,0.2080473154783249,-3.5174338817596436
LYOAUTADFVMMQF-UHFFFAOYSA-N,LYOAUTADFVMMQF,CCNC(=O)CCCOc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,-5.32444429397583,0.2868911325931549,1.3303087949752808,2.4566195011138916,3.2963573932647705,0.855483889579773,1.0,1.0,0.7058823704719543,1.0,1.8577972650527952,0.0,0.0,5.625821590423584,0.1915652751922607,0.0,0.1554672569036483,0.0,0.0,3.0,19.0,1.0,1.0,0.0,0.1415463387966156,-5.32444429397583
LYOLXBJTZOMHAK-UHFFFAOYSA-N,LYOLXBJTZOMHAK,Cc1nc(CNS(=O)(=O)c2ccc(Cl)cc2)cs1,geom_drugs,True,batch7,-4.834555625915527,0.2584830224514007,3.421034336090088,4.2153143882751465,1.9385260343551636,0.850007176399231,0.8744662404060364,0.5504130125045776,0.5,1.0,2.075801134109497,0.0,0.0,5.405210018157959,0.3261841535568237,0.0,0.7246958613395691,0.0,0.0,2.0,12.0,2.0,0.0,0.0,0.1696937084197998,-4.834555625915527
LYRMTJHTGHQCCL-UHFFFAOYSA-N,LYRMTJHTGHQCCL,O=C(CSCc1cccc(F)c1)NCc1ccccc1,geom_drugs,True,batch7,-5.401101589202881,0.2657436728477478,0.4640630483627319,2.0498414039611816,3.343345880508423,0.9382078647613524,1.0,1.0,0.800000011920929,0.0,2.2386891841888428,0.0,0.0,2.4809961318969727,0.8039776086807251,0.0,0.5942308902740479,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.1949916779994964,-5.401101589202881
LYTRGAWLJLRTGI-UHFFFAOYSA-N,LYTRGAWLJLRTGI,Cc1ccc2cc(C)c(N3CCN(c4ccccn4)CC3)nc2c1,geom_drugs,True,batch7,-6.312265396118164,0.2604320645332336,1.4023765325546265,2.5558764934539795,3.0981545448303223,1.0907527208328247,1.0,1.0,0.6666666865348816,3.0,1.8917564153671265,0.0,0.0877428650856018,1.8299285173416135,0.3376048505306244,0.1402861773967743,0.8161880373954773,0.0,0.0,10.0,24.0,4.0,0.0,0.0,0.0918624475598335,-6.312265396118164
LZBVOGQYFJXVRF-UHFFFAOYSA-N,LZBVOGQYFJXVRF,CC(=O)N(C)c1nc(N)n(-c2ccccc2)n1,geom_drugs,True,batch7,-6.4874091148376465,0.3625640869140625,2.503923177719116,1.7205662727355957,1.7475149631500244,0.7484444379806519,1.0,0.7976417541503906,0.8235294222831726,1.0,1.7536884546279907,0.0,0.0,1.6405950784683228,0.4026504158973694,0.0,0.8065915107727051,0.0,0.0,3.0,16.0,6.0,1.0,0.2840000092983246,0.1259358823299408,-6.4874091148376465
LZCIFKOOTQDPAR-UHFFFAOYSA-N,LZCIFKOOTQDPAR,O=C(NCc1ccccc1C(F)(F)F)C1CC(c2cccc(F)c2)=NO1,geom_drugs,True,batch7,-5.475550651550293,0.2421688884496688,1.9160737991333008,1.8205629587173464,2.8679616451263428,1.0662366151809692,1.0,0.9670400023460388,0.5769230723381042,1.0,1.9920858144760132,0.0,0.001272271038033,6.2123847007751465,0.4185984432697296,0.0122977858409285,0.5428822040557861,0.0,0.0,7.0,17.0,4.0,2.0,0.0,0.1275535076856613,-5.475550651550293
LZLDNROIGJCFHP-UHFFFAOYSA-N,LZLDNROIGJCFHP,CSCCC1C(=O)OC2(C)CC(C)(C)NC(=S)N12,geom_drugs,True,batch7,-4.577848434448242,0.2771075069904327,3.485085964202881,2.803844451904297,1.9039504528045657,0.9276559352874756,1.0,0.8495286703109741,0.6666666865348816,0.0,2.1324212551116943,0.0,0.0193408653140068,2.594365358352661,0.1684313863515854,0.0423964969813823,0.8877018690109253,0.0,0.0,10.0,18.0,3.0,2.0,0.0,0.1673672199249267,-4.577848434448242
LZMKCTVLJCZBAQ-UHFFFAOYSA-N,LZMKCTVLJCZBAQ,O=C1Nc2ccccc2OC1CC(=O)N1CCCC1,geom_drugs,True,batch7,-6.950587749481201,0.3039726614952087,0.7620424032211304,2.2643847465515137,3.1962149143218994,0.8427813649177551,1.0,1.0,0.8947368264198303,0.0,2.173767566680908,0.0,0.0,2.4446208477020264,0.0277435854077339,0.0,0.659391462802887,0.0,0.0,7.0,22.0,5.0,3.0,0.0,0.1409347355365753,-6.950587749481201
LZMUNRZLNDFJBL-TWGQIWQCSA-N,LZMUNRZLNDFJBL,COc1ccc(OC)c(/C=C2\NC(=O)NC2=O)c1,geom_drugs,True,batch7,-5.021797180175781,0.341826319694519,3.6743857860565186,4.696328163146973,2.6116247177124023,0.769806444644928,0.9108235239982604,0.5682191252708435,0.6666666865348816,0.0,2.121058464050293,0.0,0.0194269549101591,2.5074281692504883,0.0,0.0438038930296897,0.3237919807434082,0.0,0.0,3.0,9.0,5.0,1.0,0.2313888818025589,0.1416710019111633,-5.021797180175781
LZOYNISHBLLIHZ-UHFFFAOYSA-N,LZOYNISHBLLIHZ,CN(C(=S)NC(=O)Cc1ccccc1)c1ccccc1,geom_drugs,True,batch7,-4.120589256286621,0.2649982869625091,1.816892147064209,3.3766071796417236,2.3719921112060547,0.9414193630218506,1.0,1.0,0.800000011920929,0.0,2.2748947143554688,0.0,0.0,3.7298200130462646,0.4561635851860046,0.0,0.5831570625305176,0.0,0.0,7.0,21.0,3.0,2.0,0.0,0.2087171971797943,-4.120589256286621
LZQQFVYGQLFZIO-UHFFFAOYSA-N,LZQQFVYGQLFZIO,O=C1C(Cc2ccccc2O)NC(=S)N1c1ccccc1,geom_drugs,True,batch7,-6.445829391479492,0.2579928338527679,2.658806562423706,4.018671989440918,2.2169930934906006,0.929204285144806,1.0,0.9929835200309752,0.7142857313156128,1.0,2.0157229900360107,0.0,0.0,3.658058404922486,0.0,0.0,0.3054008483886719,1.0,0.290658175945282,6.0,18.0,4.0,2.0,0.0,0.2147480249404907,-6.445829391479492
MAEHOQZRTQHSGN-UHFFFAOYSA-N,MAEHOQZRTQHSGN,CC1=NN(C(=O)c2csc(C(C)C)c2)C(O)(C(F)(F)F)C1,geom_drugs,True,batch7,-6.4488043785095215,0.2683136463165283,1.27126944065094,2.9056460857391357,2.676063299179077,0.9349390864372252,1.0,1.0,0.9047619104385376,0.0,2.220004081726074,0.0,0.0039578466676175,1.7187795639038086,0.4888868629932403,0.0068496912717819,0.5313673615455627,1.0,0.3374103307723999,4.0,22.0,4.0,1.0,0.0,0.2267665714025497,-6.4488043785095215
MAUUZSDODMYDIS-UHFFFAOYSA-N,MAUUZSDODMYDIS,O=C(Nc1ccc(Oc2ccccc2)cc1)C1CC1,geom_drugs,True,batch7,-5.296567440032959,0.2883405983448028,0.913487672805786,1.270047307014465,3.179118394851685,0.852788507938385,1.0,1.0,0.8421052694320679,1.0,2.084794044494629,0.0,0.0,3.6852102279663086,0.7557153701782227,0.0,0.6299475431442261,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1483089923858642,-5.296567440032959
MAZMWHIKUIVNNM-UHFFFAOYSA-N,MAZMWHIKUIVNNM,CCc1cc(=O)[nH]c(SCc2cccnc2)n1,geom_drugs,True,batch7,-5.3875885009765625,0.3436549603939056,1.400761961936951,2.8789193630218506,2.992309093475342,0.7847741842269897,1.0,1.0,0.8823529481887817,0.0,2.3091788291931152,0.0,0.0,2.8262219429016113,0.0,0.0,0.7840527892112732,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.0918058604001998,-5.3875885009765625
MBAWOCYLSWCWEY-UHFFFAOYSA-N,MBAWOCYLSWCWEY,COc1ccccc1C(=O)Nc1c(C)cc(Br)cc1C,geom_drugs,True,batch7,-4.934952259063721,0.2640387117862701,1.547642946243286,3.0222015380859375,2.579876661300659,0.9457491040229796,1.0,1.0,0.800000011920929,0.0,2.177525520324707,0.0,0.0,3.2403056621551514,0.4742258489131927,0.0,1.0,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1745643764734268,-4.934952259063721
MBAXYDNQLXXKNL-UHFFFAOYSA-N,MBAXYDNQLXXKNL,Nc1cccc2c1C(=O)N(Cc1cccc(Cl)c1)C2=O,geom_drugs,True,batch7,-7.193994998931885,0.2851867377758026,0.1225000247359275,1.777072191238403,3.3702073097229004,0.8587239980697632,1.0,1.0,0.949999988079071,1.0,1.7807979583740234,0.0,0.0,2.252427101135254,0.1017966270446777,0.0,0.8515822887420654,0.0,0.0,1.0,20.0,4.0,1.0,0.0566666685044765,0.7087960243225098,-7.193994998931885
MBDDVZJGNSHXPL-UHFFFAOYSA-O,MBDDVZJGNSHXPL,C=CCNC(=S)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch7,-4.292646408081055,0.3050737977027893,3.2388851642608643,1.8920795917510984,1.1854844093322754,0.9685447812080384,1.0,1.0,0.6315789222717285,1.0,2.0239970684051514,0.0,0.12288299202919,2.712928056716919,0.3518491387367248,0.1303916126489639,0.4649519026279449,0.0,0.0,8.0,22.0,2.0,3.0,0.0,0.1755831241607666,-4.292646408081055
MCHZHPCOKDKRMX-UHFFFAOYSA-N,MCHZHPCOKDKRMX,CCc1ccc(C(C)NC(=O)C2CCCC2)cc1,geom_drugs,True,batch7,-5.879897117614746,0.2619407773017883,3.2550578117370605,4.045372486114502,3.2174065113067627,0.91535484790802,1.0,1.0,0.6111111044883728,1.0,1.9999127388000488,0.0,0.0,6.1847124099731445,0.1353480517864227,0.0,0.5853503942489624,0.0,0.0,5.0,23.0,1.0,1.0,0.0,0.1649611294269561,-5.879897117614746
MCJIXNUKGJCWRD-QGOAFFKASA-N,MCJIXNUKGJCWRD,C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,geom_drugs,True,batch7,-4.799185276031494,0.2503338158130646,4.2340264320373535,5.100264549255371,2.598706007003784,0.9473835229873656,0.9465764760971068,0.7716982960700989,0.5,0.0,2.181025981903076,0.0,0.0,4.952733993530273,0.0,0.0,0.6207227110862732,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.192511573433876,-4.799185276031494
MCJNXCOLFBZYNX-UHFFFAOYSA-N,MCJNXCOLFBZYNX,CCC1c2ccc(C)n2CCN1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch7,-5.616141319274902,0.2649956345558166,2.084137439727783,3.2825160026550293,2.9443583488464355,0.9990824460983276,1.0,1.0,0.6818181872367859,0.0,2.1001296043395996,0.0,0.0204192902892828,2.6879851818084717,0.0,0.0436047911643981,0.6916656494140625,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1967393457889557,-5.616141319274902
MCMRHIIVSHWBEA-UHFFFAOYSA-N,MCMRHIIVSHWBEA,O=C(O)C1CCCN1C(=O)NC1CCCCC1,geom_drugs,True,batch7,-5.744943141937256,0.3281466960906982,1.9777679443359375,3.3763489723205566,2.6651017665863037,0.8193835020065308,1.0,0.8973469734191895,0.8235294222831726,0.0,2.220695972442627,0.0,0.0211403481662273,2.9501943588256836,0.0,0.0429454781115055,0.5236507654190063,0.0,0.0,7.0,18.0,5.0,3.0,0.1606666594743728,0.3851248323917389,-5.744943141937256
MCRTVLJNXKXHBA-UHFFFAOYSA-N,MCRTVLJNXKXHBA,CCCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21,geom_drugs,True,batch7,-5.983776092529297,0.3108459115028381,3.4881584644317627,2.619938611984253,1.5738486051559448,0.8695914149284363,1.0,0.8932783007621765,0.6315789222717285,0.0,2.154742956161499,0.0,0.0468261577188968,5.151015758514404,0.734025239944458,0.1212746128439903,0.1139095351099968,0.0,0.0,7.0,16.0,2.0,3.0,0.0426666662096977,0.1576595306396484,-5.983776092529297
MCVMASKKAZFGBG-UHFFFAOYSA-N,MCVMASKKAZFGBG,COc1cc2c(c(OC)c1)C(c1ccncc1)CC(=O)N2,geom_drugs,True,batch7,-5.195736885070801,0.2714426219463348,3.058518648147583,3.939617395401001,1.836655855178833,0.916989266872406,1.0,1.0,0.6666666865348816,0.0,2.219515800476074,0.0,0.0,6.169703006744385,0.0978967323899269,0.0,0.5000805258750916,0.0,0.0,11.0,20.0,3.0,3.0,0.0044999998062849,0.5645086169242859,-5.195736885070801
MDJXKNLPTDVNJN-UHFFFAOYSA-N,MDJXKNLPTDVNJN,N#Cc1ccccc1N=C1CCCN1Cc1ccccc1,geom_drugs,True,batch7,-5.2168426513671875,0.2705172896385193,3.933971643447876,4.948021411895752,2.902500629425049,0.9522867202758788,1.0,1.0,0.5714285969734192,0.0,2.15120530128479,0.0,0.0174054261296987,5.5683441162109375,0.0,0.1414848417043686,0.4619761407375335,0.0,0.0,6.0,21.0,1.0,0.0,0.0,0.1373424232006073,-5.2168426513671875
MDORTNGEZRODLS-UHFFFAOYSA-N,MDORTNGEZRODLS,O=C(CN1CCc2[nH]c3ccccc3c2C1)N1CCCCC1,geom_drugs,True,batch7,-5.5630269050598145,0.2437274158000946,0.3096410036087036,1.4881632328033447,3.3215246200561523,1.0233404636383057,1.0,1.0,0.8181818127632141,1.0,2.074141025543213,0.0,0.0,3.004606008529663,0.5729644894599915,0.0,0.9142547249794006,0.0,0.0,3.0,26.0,4.0,2.0,0.0,0.0951433703303337,-5.5630269050598145
MDQJNEGESAJFAC-UHFFFAOYSA-N,MDQJNEGESAJFAC,Cc1ccc(C(=O)NNC2=Nc3cccc4cccc2c34)cc1,geom_drugs,True,batch7,-5.104970455169678,0.2586006224155426,2.5562527179718018,1.7978146076202393,2.397465229034424,0.9762867093086244,1.0,0.7676295638084412,0.5652173757553101,0.0,2.34008264541626,0.0,0.0,2.5980982780456543,0.8258867859840393,0.0,0.6787386536598206,1.0,0.683491587638855,4.0,13.0,4.0,1.0,0.0,0.1498858779668808,-5.104970455169678
MDYBBNNUNVORBS-CHHVJCJISA-N,MDYBBNNUNVORBS,Cc1c(/C=N\NC(=O)c2ccc(F)cc2)cnn1C,geom_drugs,True,batch7,-5.1626105308532715,0.2937023639678955,3.933779716491699,4.617358684539795,2.2830326557159424,0.8276989459991455,0.922044277191162,0.6501182317733765,0.5263158082962036,0.0,2.547851800918579,0.0,0.0,5.34462308883667,0.4087472259998321,0.0,0.5746100544929504,0.0,0.0,7.0,14.0,4.0,0.0,0.0,0.1194498836994171,-5.1626105308532715
MEECPSQKDPOBDW-VMPITWQZSA-N,MEECPSQKDPOBDW,O=C(/C=C/c1ccc(Cl)cc1)NCc1cccs1,geom_drugs,True,batch7,-5.656641960144043,0.2987622618675232,2.500673770904541,3.3617465496063232,2.130035400390625,0.8520143628120422,1.0,0.8454599976539612,0.6666666865348816,0.0,2.485529899597168,0.0,0.0,2.5440080165863037,0.0049280188977718,0.0,0.5948665142059326,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1594896614551544,-5.656641960144043
MEFWZKXYBCMXPK-UHFFFAOYSA-N,MEFWZKXYBCMXPK,Cc1ccccc1C(=O)NCCSc1ccccc1,geom_drugs,True,batch7,-5.225668430328369,0.271183967590332,1.8785521984100344,2.886535882949829,2.0176241397857666,0.9178494811058044,1.0,1.0,0.7894737124443054,0.0,2.272740364074707,0.0,0.0,2.0343995094299316,0.0221731942147016,0.0,0.6344192624092102,0.0,0.0,4.0,24.0,2.0,1.0,0.0,0.1589479893445968,-5.225668430328369
MEMGOYZHMQABFZ-UHFFFAOYSA-O,MEMGOYZHMQABFZ,O=C(COc1ccccc1)OC1C[NH+]2CCC1CC2,geom_drugs,True,batch7,-5.878476142883301,0.304234504699707,2.309767961502075,3.719504356384278,2.2129905223846436,0.8916988968849182,1.0,0.9711086750030518,0.6842105388641357,0.0,2.243081331253052,0.0,0.0534351766109466,4.603728771209717,0.4263259768486023,0.0874513834714889,1.0,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.1625744849443435,-5.878476142883301
MEPQVZPPPLLVQK-UHFFFAOYSA-N,MEPQVZPPPLLVQK,COc1ccccc1N1CCN(C2CCCC(C)C2)CC1,geom_drugs,True,batch7,-6.549379825592041,0.2780714631080627,1.3004426956176758,1.1810322999954224,2.8835573196411133,1.0616774559020996,1.0,1.0,0.761904776096344,0.0,2.3097171783447266,0.0,0.0584838949143886,3.5923373699188232,0.1934934705495834,0.1215566918253898,0.2762624621391296,0.0,0.0,14.0,31.0,3.0,3.0,0.0,0.1319744437932968,-6.549379825592041
MEYDQTXPLFHAEL-UHFFFAOYSA-N,MEYDQTXPLFHAEL,CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1N,geom_drugs,True,batch7,-6.144991874694824,0.3133196234703064,2.6352531909942627,1.9877408742904663,2.1594045162200928,0.8125017881393433,1.0,0.9289505481719972,0.7222222089767456,1.0,1.8813269138336184,0.0,0.0,5.802003860473633,0.5914552211761475,0.0,0.1850601434707641,0.0,0.0,2.0,15.0,2.0,1.0,0.0739166662096977,0.1108293384313583,-6.144991874694824
MFADRCQAABXHDJ-UHFFFAOYSA-N,MFADRCQAABXHDJ,Cc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C)CCC3,geom_drugs,True,batch7,-5.530186176300049,0.2400706112384796,0.7210170030593872,1.372930884361267,3.1344759464263916,1.1980788707733154,1.0,0.9929835200309752,0.5769230723381042,1.0,1.9460878372192385,0.0,0.0,4.245819091796875,0.0,0.0,0.5952603220939636,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.1540066450834274,-5.530186176300049
MFMAMQBHCIVIOI-RCCKNPSSSA-N,MFMAMQBHCIVIOI,Cc1cc(N/N=C2\CC(C)CC(C)(C)C2)nc2ccccc12,geom_drugs,True,batch7,-5.022228240966797,0.2415166348218917,3.0339367389678955,3.624876022338867,1.3810865879058838,1.0687024593353271,1.0,1.0,0.6363636255264282,1.0,2.0580241680145264,0.0,0.0,2.7702884674072266,0.7336267232894897,0.0,1.0,0.0,0.0,8.0,18.0,3.0,0.0,0.0,0.1107176765799522,-5.022228240966797
MFMBOHMTFYYVAI-SSDOTTSWSA-N,MFMBOHMTFYYVAI,COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2,geom_drugs,True,batch7,-4.257044792175293,0.2441035956144333,4.864589691162109,4.375527381896973,0.2815645933151245,0.8078279495239258,0.7100487351417542,0.5463443398475647,0.4444444477558136,1.0,1.592719316482544,0.0,0.0,4.505882740020752,0.0,0.0,0.5480719804763794,0.0,0.0,2.0,10.0,2.0,4.0,0.1066000014543533,0.1886168718338012,-4.257044792175293
MFMFJCMBQSSMDO-UHFFFAOYSA-N,MFMFJCMBQSSMDO,CCCCN1C(=O)N(c2ccccc2Cl)C(C)(O)CC1(C)C,geom_drugs,True,batch7,-7.408590793609619,0.2602895200252533,1.4660227298736572,3.0868988037109375,2.5942811965942383,1.1025376319885254,1.0,1.0,0.8181818127632141,0.0,2.1097066402435303,0.0,0.0212418492883443,3.64445161819458,0.0,0.0446343980729579,0.1470110714435577,0.0,0.0,7.0,28.0,4.0,2.0,0.0,0.1750059872865677,-7.408590793609619
MFNLHFUEHSIUPD-UHFFFAOYSA-O,MFNLHFUEHSIUPD,C[NH+]1CCC(OC(=O)Cc2ccc(Cl)cc2)CC1,geom_drugs,True,batch7,-5.695333003997803,0.3160447180271148,0.4091879725456238,1.345353603363037,3.16477632522583,0.8935053944587708,1.0,1.0,0.8888888955116272,0.0,2.2935450077056885,0.0,0.0812376663088798,3.152329683303833,0.4968606531620025,0.0812838301062583,1.0,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.1265306770801544,-5.695333003997803
MFOYMWQVCNNGAQ-FLIBITNWSA-N,MFOYMWQVCNNGAQ,CCOC(=O)NC(=O)/C(C#N)=C\c1ccccc1,geom_drugs,True,batch7,-0.8645267486572266,0.3002198040485382,4.812796592712402,4.207766056060791,0.298579603433609,0.7988530397415161,0.827453076839447,0.5722878575325012,0.5555555820465088,0.0,2.363903760910034,0.0,0.0228754319250583,3.379570960998535,0.0,0.046121172606945,0.8032552003860474,0.0,0.0,5.0,11.0,4.0,1.0,0.255866676568985,1.0,-0.8645267486572266
MFPKDUIMNIPMSH-UHFFFAOYSA-O,MFPKDUIMNIPMSH,CCCC[NH2+]CCOc1ccccc1-c1ccccc1,geom_drugs,True,batch7,-2.251475095748902,0.2276971787214279,4.125026702880859,4.626921653747559,1.2208664417266846,1.0056487321853638,0.8754252195358276,0.8195165395736694,0.5,0.0,2.12465500831604,0.0,0.0081717344000935,6.074388027191162,0.2817232310771942,0.1289410591125488,0.8776884078979492,0.0,0.0,3.0,15.0,1.0,2.0,0.0,0.12564717233181,-2.251475095748902
MFQPUFGHYQLDRC-WQRHYEAKSA-N,MFQPUFGHYQLDRC,C/C(=N/Nc1nc(C)cc(C)n1)c1ccc(Br)cc1,geom_drugs,True,batch7,-4.737013339996338,0.2646825313568115,3.099027156829834,1.7793551683425903,1.9173929691314695,0.9068387150764464,1.0,0.7976417541503906,0.6315789222717285,1.0,2.087606191635132,0.0,0.0,1.1004767417907717,0.7742438316345215,0.0,1.0,1.0,0.8574533462524414,12.0,16.0,4.0,0.0,0.0,0.3269864320755005,-4.737013339996338
MFTIGMUEIADPNR-UHFFFAOYSA-N,MFTIGMUEIADPNR,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccs1,geom_drugs,True,batch7,-6.379575729370117,0.2564551532268524,1.9772918224334717,3.040153741836548,3.1607189178466797,0.935254454612732,1.0,1.0,0.75,1.0,1.976947784423828,0.0,0.0,5.398005962371826,0.1777303218841552,0.0,0.721137523651123,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1447061598300933,-6.379575729370117
MFUAJZKXOYLGEV-UHFFFAOYSA-N,MFUAJZKXOYLGEV,CSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3,geom_drugs,True,batch7,-5.338533878326416,0.2195565104484558,3.878129243850708,2.9043238162994385,1.308135151863098,1.0529605150222778,0.909851372241974,0.520400881767273,0.5,1.0,1.6736853122711182,0.0,0.0,2.2039265632629395,0.6370530724525452,0.0,0.5030359625816345,0.0,0.0,3.0,8.0,5.0,1.0,0.0508333332836627,0.2110666930675506,-5.338533878326416
MGAFCJQULOZDKA-UHFFFAOYSA-N,MGAFCJQULOZDKA,CCC(C)C1C(C#N)=C(N)Oc2n[nH]c(C)c21,geom_drugs,True,batch7,-4.6332855224609375,0.3222275674343109,3.6186842918396,4.4364399909973145,1.8036303520202637,0.7920860052108765,0.9765417575836182,0.7716982960700989,0.6470588445663452,1.0,2.068611860275269,0.0,0.0,3.404921293258667,0.0,0.0,0.4257360100746155,0.0,0.0,4.0,15.0,3.0,2.0,0.2772000133991241,0.1527833342552185,-4.6332855224609375
MGBOZHCYSNCCOK-UHFFFAOYSA-N,MGBOZHCYSNCCOK,COc1ccc(Cc2c[nH]c(=O)[nH]c2=O)cc1,geom_drugs,True,batch7,-6.751480579376221,0.3999793231487274,0.4315139353275299,2.005462169647217,3.1186270713806152,0.7369175553321838,1.0,0.9929835200309752,0.9411764740943908,0.0,2.1929047107696533,0.0,0.0402682237327098,2.713386058807373,0.6958928108215332,0.0427240058779716,0.7392791509628296,0.0,0.0,3.0,18.0,5.0,2.0,0.2491666674613952,0.1198239400982856,-6.751480579376221
MGGRUXRRQSGUGT-UHFFFAOYSA-N,MGGRUXRRQSGUGT,O=C(COC(=O)C1CC1)NCc1ccccc1Cl,geom_drugs,True,batch7,-5.170033931732178,0.313468873500824,2.0742571353912354,3.1969172954559326,2.0867443084716797,0.8397992849349976,1.0,0.9711086750030518,0.7777777910232544,0.0,2.100553512573242,0.0,0.0172050911933183,2.0649847984313965,0.2255188524723053,0.0474851690232753,0.4529998898506164,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.1954862773418426,-5.170033931732178
MGLMRPHRCHTNLX-UHFFFAOYSA-N,MGLMRPHRCHTNLX,CCOc1cc(Cl)c(NC(=O)CC)cc1OCC,geom_drugs,True,batch7,-5.240749359130859,0.2822587192058563,2.670457124710083,3.681909084320069,2.020913600921631,0.8865376114845276,1.0,1.0,0.7777777910232544,0.0,2.2039682865142822,0.0,0.0,2.454984188079834,0.0,0.0,1.0,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.1905169636011123,-5.240749359130859
MGLRQEHOVAZWMY-UHFFFAOYSA-O,MGLRQEHOVAZWMY,Cc1ccc[n+](C(C)C(=O)Nc2ccc(C)c(C)c2)c1,geom_drugs,True,batch7,-5.595015048980713,0.2606869041919708,2.2903144359588623,3.1531288623809814,1.9516164064407349,0.9630681276321412,1.0,1.0,0.699999988079071,0.0,2.1921937465667725,0.0,0.0,3.958861112594605,0.0,0.0,0.4331976473331451,0.0,0.0,6.0,22.0,3.0,1.0,0.0,0.1294702738523483,-5.595015048980713
MGMMFJAPCZMKRX-UHFFFAOYSA-N,MGMMFJAPCZMKRX,O=c1[nH]c(SCC2CCCCO2)nc2ccccc12,geom_drugs,True,batch7,-5.694978713989258,0.279352068901062,3.1013472080230713,4.110874176025391,1.9058576822280884,0.8704802989959717,1.0,0.8754721879959106,0.6315789222717285,1.0,1.7653783559799194,0.0,0.0,6.7717719078063965,0.0,0.0,0.213926613330841,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.1582144796848297,-5.694978713989258
MGSCFBGRMIORPJ-UHFFFAOYSA-N,MGSCFBGRMIORPJ,CN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1,geom_drugs,True,batch7,-6.030117988586426,0.2546729743480682,4.150354862213135,5.065343856811523,2.1304330825805664,1.312544822692871,1.0,1.0,0.4333333373069763,2.0,1.7639390230178833,0.0,0.0548232533037662,2.5226080417633057,0.7213448882102966,0.0614872239530086,1.0,0.0,0.0,6.0,19.0,1.0,1.0,0.0,0.4613888561725616,-6.030117988586426
MGXVKAFLWRAWBO-UHFFFAOYSA-N,MGXVKAFLWRAWBO,CC(CCc1ccccc1)NC(=O)c1ccccc1F,geom_drugs,True,batch7,-5.510083198547363,0.2588697969913482,4.32015323638916,5.1607666015625,2.776149034500122,0.9259355068206788,1.0,1.0,0.5,1.0,1.9754173755645752,0.0,0.0,6.750439167022705,0.1330326646566391,0.0,0.4972143173217773,0.0,0.0,4.0,22.0,0.0,0.0,0.0,0.1380399465560913,-5.510083198547363
MHCUVSNFIKUPME-UHFFFAOYSA-N,MHCUVSNFIKUPME,COc1cc2c(cc1OC)C(c1ccccc1O)NCC2,geom_drugs,True,batch7,-6.013193130493164,0.2274600267410278,5.0003204345703125,4.2004923820495605,-0.0581629797816276,0.9541218876838684,0.9409895539283752,0.7457547783851624,0.4761904776096344,3.0,1.6068260669708252,0.0,0.02197334356606,5.30844259262085,0.2879801392555237,0.1335345059633255,0.7191628217697144,0.0,0.0,2.0,13.0,2.0,3.0,0.0,0.2071321755647659,-6.013193130493164
MHJHNPCRJRMCLI-UHFFFAOYSA-N,MHJHNPCRJRMCLI,O=C(CSCc1ccccc1)Nc1nccs1,geom_drugs,True,batch7,-5.422286033630371,0.291244775056839,3.5284974575042725,4.349599361419678,2.6622438430786133,0.8123010993003845,0.9111444354057312,0.8235852122306824,0.529411792755127,1.0,1.8638832569122312,0.0,0.0,5.592715263366699,0.1909678727388382,0.0,0.8470862507820129,0.0,0.0,4.0,17.0,0.0,1.0,0.0,0.1441645473241806,-5.422286033630371
MHLWBPYCLXBONT-UHFFFAOYSA-N,MHLWBPYCLXBONT,CSc1cccc(NC(=O)CSc2ccc(C)cc2)c1,geom_drugs,True,batch7,-5.462486267089844,0.2477175891399383,2.0323238372802734,3.192018747329712,2.4953582286834717,0.9827097058296204,1.0,1.0,0.699999988079071,1.0,2.0100152492523193,0.0,0.0,3.7753636837005615,0.0,0.0,0.9558579325675964,0.0,0.0,9.0,19.0,2.0,0.0,0.0,0.1940377056598663,-5.462486267089844
MHQFILXFNJKKCL-UHFFFAOYSA-N,MHQFILXFNJKKCL,N#Cc1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3,geom_drugs,True,batch7,-4.173075199127197,0.1663965582847595,5.954437255859375,5.938966751098633,0.618628740310669,0.9056917428970336,0.6053026914596558,0.3688087165355682,0.380952388048172,1.0,1.7608312368392944,0.0,0.0,5.520656108856201,0.4552534818649292,0.0,0.3860627710819244,0.0,0.0,1.0,5.0,2.0,1.0,0.1319999992847442,0.1466941386461258,-4.173075199127197
MIBPKOFRCFCING-UHFFFAOYSA-N,MIBPKOFRCFCING,O=C(CC(c1ccccc1)c1cc(Cl)ccc1O)N1CCCC1,geom_drugs,True,batch7,-5.384669303894043,0.2275153398513794,4.5476460456848145,5.175057411193848,1.7513515949249268,1.0788817405700684,0.94516521692276,0.94516521692276,0.4347825944423675,1.0,1.772334337234497,0.0,0.0,6.205150127410889,0.1278120130300521,0.0,1.0,0.0,0.0,3.0,18.0,0.0,2.0,0.0,0.1923420429229736,-5.384669303894043
MIJYXULNPSFWEK-GTOFXWBISA-N,MIJYXULNPSFWEK,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,geom_drugs,True,batch7,-4.009418487548828,0.25,5.345515251159668,4.580234527587891,1.1574177742004397,1.6929032802581787,1.0,1.0,0.4848484992980957,0.0,2.1303324699401855,0.0,0.0,4.378652095794678,0.0,0.0,0.3533825576305389,0.0,0.0,17.0,37.0,1.0,0.0,0.0,0.4225710034370422,-4.009418487548828
MIMHMLBEMDVDSD-UHFFFAOYSA-N,MIMHMLBEMDVDSD,Clc1ccc(-c2cc(CN3CCCCC3)no2)cc1Cl,geom_drugs,True,batch7,-5.436020851135254,0.3240616023540497,0.1532587707042694,1.7469890117645264,3.3806164264678955,0.9548960328102112,1.0,1.0,0.800000011920929,0.0,2.273193597793579,0.0,0.1375253349542617,3.0784432888031006,0.6049473881721497,0.1380342990159988,1.0,0.0,0.0,3.0,23.0,3.0,2.0,0.0,0.1823935657739639,-5.436020851135254
MINNXTQGIRDHAI-UHFFFAOYSA-N,MINNXTQGIRDHAI,O=C(CSC1=NCCN1)NC1CCCCCC1,geom_drugs,True,batch7,-4.957732677459717,0.3470361232757568,0.3118949234485626,1.9053692817687988,3.3119542598724365,0.8672401309013367,1.0,0.8973469734191895,0.8235294222831726,0.0,2.241426944732666,0.0,0.1247345805168151,2.7829861640930176,0.6141946315765381,0.1302770376205444,0.9843316078186036,0.0,0.0,6.0,18.0,4.0,1.0,0.0,0.1387025564908981,-4.957732677459717
MIQATMAUOFDNCO-UHFFFAOYSA-N,MIQATMAUOFDNCO,Cc1[nH]nc2c1C(c1ccc(F)cc1)C(C#N)=C(N)O2,geom_drugs,True,batch7,-4.656582355499268,0.2560504376888275,4.245028495788574,3.277451276779175,1.6937278509140017,0.8273261785507202,0.7704821825027466,0.7704821825027466,0.449999988079071,0.0,2.373415946960449,0.0,0.0,5.362890720367432,0.5258361101150513,0.0,0.4002622663974762,0.0,0.0,5.0,14.0,0.0,2.0,0.0,0.2821733355522156,-4.656582355499268
MIUAWLSDZITJFD-UHFFFAOYSA-N,MIUAWLSDZITJFD,CC1(C)c2ccccc2N(CC(N)=O)C12C=Cc1ccccc1O2,geom_drugs,True,batch7,-4.912890911102295,0.2104058712720871,5.004106044769287,5.944763660430908,1.8773775100708008,1.067670226097107,0.8754252195358276,0.8195165395736694,0.4166666567325592,1.0,1.7426632642745972,0.0,0.0,8.005599975585938,0.0,0.0,0.774714469909668,0.0,0.0,2.0,15.0,1.0,0.0,0.0,0.243659421801567,-4.912890911102295
MIXLWHOCFNVHPH-UHFFFAOYSA-N,MIXLWHOCFNVHPH,Cc1cccc(C(CC(=O)N2CCCC2)c2ccccc2)c1O,geom_drugs,True,batch7,-5.412546157836914,0.2275678664445877,4.559028625488281,5.153063774108887,1.5763726234436035,1.076903223991394,0.94516521692276,0.94516521692276,0.4347825944423675,1.0,1.6552891731262207,0.0,0.0,5.957454204559326,0.0,0.0,1.0,0.0,0.0,3.0,18.0,0.0,0.0,0.0,0.2276148051023483,-5.412546157836914
MJCBKKPOEAMEOT-UHFFFAOYSA-N,MJCBKKPOEAMEOT,CC1CCCCN1CC(O)c1c[nH]c2ccccc12,geom_drugs,True,batch7,-6.452727317810059,0.2767523527145386,1.8924649953842163,3.368847370147705,2.732607841491699,0.9212616682052612,1.0,1.0,0.7894737124443054,1.0,1.9945247173309328,0.0,0.0368233546614646,4.919452667236328,0.0,0.0771122202277183,0.6498067378997803,1.0,0.4837835431098938,9.0,21.0,3.0,2.0,0.0,0.1511762887239456,-6.452727317810059
MJCLMWYJIAUXBJ-UHFFFAOYSA-N,MJCLMWYJIAUXBJ,FC(F)Oc1ccc(NC(=S)NC2CCSc3ccccc32)cc1,geom_drugs,True,batch7,-4.896003723144531,0.2542448043823242,3.0575637817382812,3.808661937713623,3.2767462730407715,1.0820932388305664,1.0,0.8211530447006226,0.5833333134651184,0.0,2.162130355834961,0.0,0.0068931002169847,3.2947163581848145,0.5149235129356384,0.0069085774011909,0.8388389348983765,0.0,0.0,4.0,15.0,3.0,3.0,0.0,0.4151855707168579,-4.896003723144531
MJISRSSBMBFIOM-UHFFFAOYSA-N,MJISRSSBMBFIOM,CCCCOc1ncnc2c1[nH]c1ccc(C)cc12,geom_drugs,True,batch7,-5.711016654968262,0.2834223806858063,3.219404935836792,3.9932918548583984,2.0845742225646973,0.8621648550033569,1.0,0.9670400023460388,0.7368420958518982,1.0,1.97565758228302,0.0,0.0,4.94699764251709,0.3654442429542541,0.0,0.7621457576751709,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1656311452388763,-5.711016654968262
MJVOPZSRCQXXHC-UHFFFAOYSA-N,MJVOPZSRCQXXHC,CC1(C)CC(=O)C=C(NCc2cccc(C(F)(F)F)c2)C1,geom_drugs,True,batch7,-6.299315452575684,0.2471068203449249,1.885650396347046,3.4080111980438232,2.4438905715942383,0.9512258172035216,1.0,1.0,0.7142857313156128,2.0,1.886649489402771,0.0,0.0093551967293024,2.194366216659546,0.7084532976150513,0.0120462905615568,0.7097899913787842,0.0,0.0,8.0,20.0,1.0,1.0,0.0,0.1886572837829589,-6.299315452575684
MJWGRHPCAHJZBS-UHFFFAOYSA-N,MJWGRHPCAHJZBS,CCCCOc1ccccc1NC(=O)C=C(C)C,geom_drugs,True,batch7,-1.5325875282287598,0.2753067910671234,3.321207284927368,4.549497127532959,2.200439214706421,0.90276700258255,0.9968982934951782,0.7976417541503906,0.6111111044883728,0.0,2.266472101211548,0.0,0.0,2.63291072845459,0.0,0.0,0.7968626618385315,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.1279337853193283,-1.5325875282287598
MJYURYZEAPEONQ-UHFFFAOYSA-N,MJYURYZEAPEONQ,Cc1cccc(C(=O)NC(=S)N(C)C2CCCCC2)c1,geom_drugs,True,batch7,-4.602670669555664,0.2242908328771591,5.00802755355835,4.944366931915283,1.074791669845581,1.0018351078033447,0.9150460958480836,0.7716982960700989,0.5,1.0,2.0050830841064453,0.0,0.0,4.172809600830078,0.410098671913147,0.0,0.8881300091743469,0.0,0.0,7.0,15.0,2.0,1.0,0.0,0.1802903115749359,-4.602670669555664
MKDWQYNQCGNQGX-UHFFFAOYSA-N,MKDWQYNQCGNQGX,Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)c(C)c1,geom_drugs,True,batch7,-5.631496429443359,0.2701947093009949,2.9920811653137207,2.292793035507202,1.2990647554397583,0.9704659581184388,1.0,1.0,0.6666666865348816,0.0,2.1915183067321777,0.0,0.0238264221698045,1.6428130865097046,0.7921010255813599,0.0436849184334278,1.0,2.0,1.173615336418152,11.0,21.0,3.0,2.0,0.0,0.1726880520582199,-5.631496429443359
MKISMWWRVQYMSB-UHFFFAOYSA-N,MKISMWWRVQYMSB,Fc1ccc(CN2CCCN(C(=S)Nc3ccc(F)cc3)CC2)cc1,geom_drugs,True,batch7,-5.476541519165039,0.2657839357852936,4.181088447570801,3.404080390930176,0.5733423829078674,1.1512831449508667,1.0,1.0,0.4799999892711639,1.0,1.9731308221817017,0.0,0.0567791499197483,3.8509788513183594,0.0,0.1262494474649429,1.0,0.0,0.0,7.0,23.0,1.0,1.0,0.0,0.2209058701992035,-5.476541519165039
MKJKVBNEMGZKAD-UHFFFAOYSA-N,MKJKVBNEMGZKAD,O=C(NC(C(Cl)Cl)N1CCOCC1)c1ccccc1,geom_drugs,True,batch7,-5.252185344696045,0.2477413117885589,3.4077467918395996,4.324141979217529,2.006286859512329,0.9255340695381165,0.9150460958480836,0.7716982960700989,0.5263158082962036,0.0,2.4102187156677246,0.0,0.0,3.3706963062286377,0.0,0.0,0.5913292765617371,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1203156784176826,-5.252185344696045
MKSIAZBEGBZBKC-UHFFFAOYSA-N,MKSIAZBEGBZBKC,CN(C)CC#CCC(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,-5.202300548553467,0.2197841256856918,4.014303684234619,4.380887031555176,1.2297905683517456,1.0150824785232544,0.9013687372207642,0.8454599976539612,0.4761904776096344,1.0,1.782499074935913,0.0,0.000210145037272,8.04416561126709,0.0599842108786106,0.1483649909496307,0.6787227392196655,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.175621747970581,-5.202300548553467
MKUZAQYYPKTASX-SILNSSARSA-N,MKUZAQYYPKTASX,O=C1/C(=C/c2ccccc2)NC(=S)N1C(c1ccccc1)c1ccccc1,geom_drugs,True,batch7,-4.621708393096924,0.2268052399158477,5.568515777587891,5.921382427215576,1.377608060836792,1.200430154800415,0.9069556593894958,0.8195165395736694,0.3703703582286834,0.0,2.3442177772521973,0.0,0.0,5.917304992675781,0.1435059756040573,0.0,0.2658758461475372,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1426923424005508,-4.621708393096924
MLBNGTYWDGBTID-UHFFFAOYSA-N,MLBNGTYWDGBTID,COC(=O)c1sccc1NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch7,-4.718408584594727,0.2921118140220642,2.8319413661956787,3.706913709640503,2.003152370452881,0.8511541485786438,1.0,0.9289505481719972,0.7368420958518982,1.0,1.933948040008545,0.0,0.006396151613444,5.47403621673584,0.2945018410682678,0.0466024987399578,0.5788574814796448,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.3092145323753357,-4.718408584594727
MLBPCEJDOPFPJU-UHFFFAOYSA-N,MLBPCEJDOPFPJU,Cc1cccc(C(CC(=O)O)NC(=O)C(F)(F)F)c1,geom_drugs,True,batch7,-4.741391658782959,0.3266825079917907,3.655664205551147,4.0299882888793945,1.4180432558059692,0.8154551982879639,1.0,0.9970521926879884,0.5789473652839661,0.0,2.244016170501709,0.0,0.011985751800239,5.057048320770264,0.5381631851196289,0.0283854231238365,0.9502840638160706,0.0,0.0,6.0,20.0,1.0,1.0,0.0266666673123836,0.1946294009685516,-4.741391658782959
MLGDPXDDHRNCQF-UHFFFAOYSA-O,MLGDPXDDHRNCQF,Cc1cc(C)nc([NH2+]S(=O)(=O)c2ccc(Br)s2)c1,geom_drugs,True,batch7,-5.28383731842041,0.2883704900741577,0.9153614044189452,2.506673812866211,2.840077638626098,0.8725734949111938,1.0,0.8413913249969482,0.8888888955116272,0.0,2.167308568954468,0.0,0.0,2.6843085289001465,0.0,0.0,0.7552632093429565,0.0,0.0,5.0,14.0,4.0,1.0,0.0606666654348373,0.6275063157081604,-5.28383731842041
MLISMYSIFNNHFK-UHFFFAOYSA-N,MLISMYSIFNNHFK,COc1cccc(Nc2ncccc2C(=O)O)c1,geom_drugs,True,batch7,-5.45414400100708,0.35333052277565,1.109813213348389,2.701366186141968,2.8434197902679443,0.7723870873451233,1.0,1.0,0.9444444179534912,0.0,2.3333723545074463,0.0,0.0,3.819015264511109,0.0,0.0,0.3808822929859161,0.0,0.0,6.0,18.0,5.0,4.0,0.1908333301544189,0.4637019038200378,-5.45414400100708
MLWIYODOURBGPI-UHFFFAOYSA-N,MLWIYODOURBGPI,O=C1C=C2CC3(O)COc4cc(O)ccc4C3=C2C=C1O,geom_drugs,True,batch7,-5.011552810668945,0.2742844223976135,4.609975337982178,4.644789218902588,1.092172384262085,0.8535340428352356,0.9053905010223388,0.7676295638084412,0.523809552192688,0.0,2.2218093872070312,0.0,0.0,0.8276724815368652,0.8815760016441345,0.0,1.0,0.0,0.0,3.0,13.0,2.0,2.0,0.1799333393573761,0.1121520400047302,-5.011552810668945
MLYUGBQZLFRDTL-UHFFFAOYSA-N,MLYUGBQZLFRDTL,COc1ccc(CC(=O)Nc2nc(C)cs2)cc1,geom_drugs,True,batch7,-5.305815696716309,0.3000644743442535,1.5928118228912354,2.987946033477783,3.018967866897583,0.8326594829559326,1.0,0.9192217588424684,0.7777777910232544,1.0,1.9673177003860471,0.0,0.0,3.655328750610352,0.0,0.0,0.1765671521425247,0.0,0.0,3.0,17.0,4.0,1.0,0.0,0.1349097341299057,-5.305815696716309
MMBDCOQGOCIYOU-UHFFFAOYSA-N,MMBDCOQGOCIYOU,O=C(Nc1nc2c(s1)CCCC2)Oc1ccccc1,geom_drugs,True,batch7,-3.9068362712860103,0.2984662652015686,3.337296724319458,4.302652359008789,2.304906129837036,0.8532186150550842,1.0,0.7198113203048706,0.6315789222717285,1.0,1.820288062095642,0.0,0.0230197478085756,3.173625946044922,0.0,0.0460475049912929,0.2503561675548553,0.0,0.0,1.0,13.0,3.0,1.0,0.0,0.215155616402626,-3.9068362712860103
MMBVRZOCPGIYRT-LJQANCHMSA-N,MMBVRZOCPGIYRT,CN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch7,-5.173642158508301,0.2515758574008941,4.487135410308838,5.36005973815918,1.887778043746948,1.163727641105652,1.0,0.9970521926879884,0.4583333432674408,0.0,2.209700345993042,0.0,0.0031209820881485,6.669482231140137,0.2027146518230438,0.1265479624271392,1.0,0.0,0.0,3.0,20.0,1.0,1.0,0.0,0.1475575566291809,-5.173642158508301
MMIJKEYDBFUADN-UHFFFAOYSA-N,MMIJKEYDBFUADN,CC(C)(C)C(=O)Nc1nc2cc3c(cc2s1)OCO3,geom_drugs,True,batch7,-5.317810535430908,0.3010832965373993,1.67956805229187,3.0886290073394775,2.5852348804473877,0.8478279709815979,1.0,1.0,0.7894737124443054,0.0,2.278775215148926,0.0,0.0,1.7748794555664062,0.473046600818634,0.0,0.4987022280693054,0.0,0.0,7.0,20.0,3.0,1.0,0.0044999998062849,0.1490534842014312,-5.317810535430908
MMKNBFSDCOALQO-UHFFFAOYSA-N,MMKNBFSDCOALQO,Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O,geom_drugs,True,batch7,-3.8506674766540527,0.2638221383094787,4.8232622146606445,5.551307201385498,1.5865592956542969,0.7943226099014282,0.749622642993927,0.468513935804367,0.5,1.0,1.920158863067627,0.0,0.0,5.88280725479126,0.2497562021017074,0.0,0.7682677507400513,0.0,0.0,1.0,7.0,4.0,3.0,0.4994666576385498,0.1452103853225708,-3.8506674766540527
MMOSXTJWJAFEOQ-UHFFFAOYSA-N,MMOSXTJWJAFEOQ,O=C(Nc1ccccc1)C1C2CCC3C(CCC21)C3(Cl)Cl,geom_drugs,True,batch7,-6.182287216186523,0.2436457574367523,3.13215708732605,3.199955940246582,1.4090659618377686,1.0245161056518557,1.0,1.0,0.6666666865348816,1.0,2.096085548400879,0.0,0.0,4.861546993255615,0.4088180661201477,0.0,0.9362181425094604,0.0,0.0,5.0,26.0,1.0,1.0,0.0,0.1653662919998169,-6.182287216186523
MMQAYCGYYDVJFN-UHFFFAOYSA-N,MMQAYCGYYDVJFN,CN(C)c1ccc(NC(=O)c2cnsn2)cc1,geom_drugs,True,batch7,-5.898962020874023,0.3436711430549621,2.184267520904541,3.021040439605713,1.7745721340179443,0.7719569802284241,1.0,0.9232904314994812,0.7058823704719543,1.0,1.8422762155532837,0.0,0.0,4.32392692565918,0.3819832801818847,0.0,0.1865805685520172,0.0,0.0,11.0,19.0,3.0,2.0,0.0,0.1686334311962127,-5.898962020874023
MMROUTXCBZOQOB-UHFFFAOYSA-N,MMROUTXCBZOQOB,C=CCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1,geom_drugs,True,batch7,-4.2477874755859375,0.2521999180316925,4.2230143547058105,4.514921188354492,1.2712329626083374,1.05049467086792,1.0,0.7757669687271118,0.4545454680919647,0.0,2.2856945991516113,0.0,0.0,3.2085490226745605,0.0,0.0,0.7884582877159119,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.1494074463844299,-4.2477874755859375
MMVYAKGBFSWVAV-UHFFFAOYSA-N,MMVYAKGBFSWVAV,Cc1ccc(C(C(=O)NC2CCCC2)N2CCc3ccccc32)cc1,geom_drugs,True,batch7,-4.968538761138916,0.2233318090438842,4.526667594909668,4.766772747039795,1.0772154331207275,1.1822222471237185,0.9328991174697876,0.8714034557342529,0.4000000059604645,1.0,1.8560916185379028,0.0,0.0,4.699302673339844,0.4538825154304504,0.0,0.8237321972846985,1.0,0.2498920857906341,10.0,17.0,1.0,2.0,0.0,0.1382656991481781,-4.968538761138916
MNLLDLYFYMLCJN-UHFFFAOYSA-N,MNLLDLYFYMLCJN,CC(=O)c1cccc(NC(=S)NC2CCCCC2)c1,geom_drugs,True,batch7,-5.4848856925964355,0.2557097673416137,2.7465450763702393,2.6252951622009277,1.226046800613403,0.938351273536682,1.0,0.8454599976539612,0.6842105388641357,1.0,1.879779815673828,0.0,0.0,3.893411636352539,0.4662958085536957,0.0,0.4688372015953064,0.0,0.0,8.0,16.0,3.0,2.0,0.0,0.149460420012474,-5.4848856925964355
MNLLTWRUVLQQFD-UHFFFAOYSA-N,MNLLTWRUVLQQFD,CCOC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O,geom_drugs,True,batch7,-5.230640888214111,0.2723323404788971,3.4775516986846924,4.4101481437683105,1.9087947607040403,0.8397132754325867,0.8988314270973206,0.7554835677146912,0.5789473652839661,1.0,1.6836555004119873,0.0,0.0041039590723812,5.839353084564209,0.2548825144767761,0.0468356870114803,0.6366185545921326,0.0,0.0,2.0,12.0,2.0,2.0,0.056933332234621,0.1348036527633667,-5.230640888214111
MNUFHOQBBCGCAH-LZYBPNLTSA-N,MNUFHOQBBCGCAH,O=C(Cc1c(F)cccc1Cl)N/N=C/c1cccs1,geom_drugs,True,batch7,-5.868364334106445,0.2976431250572204,2.557100534439087,3.4864635467529297,3.214241743087769,0.8540788292884827,1.0,0.8580414056777954,0.6842105388641357,0.0,2.323349714279175,0.0,0.0,3.440694570541382,0.0,0.0,0.935373306274414,0.0,0.0,3.0,14.0,3.0,0.0,0.0,0.2858525812625885,-5.868364334106445
MNZOYOIUZVPTBY-UHFFFAOYSA-N,MNZOYOIUZVPTBY,CCN1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch7,-5.814920902252197,0.2774370908737182,1.0648326873779297,2.730473279953003,2.843240737915039,0.939010739326477,1.0,1.0,0.761904776096344,0.0,2.310239553451538,0.0,0.0264055728912353,3.0114731788635254,0.0,0.0532824955880641,0.7265221476554871,0.0,0.0,10.0,23.0,4.0,3.0,0.0,0.1728330254554748,-5.814920902252197
MOCSGTGJXPZQJJ-UHFFFAOYSA-N,MOCSGTGJXPZQJJ,CCCCOC(=O)Nc1nc2ccccc2s1,geom_drugs,True,batch7,-3.985251903533935,0.3446795046329498,2.0973970890045166,3.257040500640869,2.760394811630249,0.7930322289466858,1.0,0.8235852122306824,0.7647058963775635,0.0,2.3256497383117676,0.0,0.016217490658164,2.0500686168670654,0.2012749463319778,0.0451424494385719,1.0,0.0,0.0,8.0,17.0,4.0,1.0,0.0,0.1390433758497238,-3.985251903533935
MOQCKKLCFQKGQK-UHFFFAOYSA-N,MOQCKKLCFQKGQK,Cn1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21,geom_drugs,True,batch7,-6.301609039306641,0.3024360537528991,2.587818384170532,2.6284701824188232,3.023024559020996,1.0722007751464844,1.0,1.0,0.6086956262588501,0.0,2.38329553604126,0.0,0.1133919656276702,3.1976821422576904,0.3493248224258423,0.1133921146392822,0.2088308632373809,0.0,0.0,6.0,27.0,2.0,2.0,0.0,0.1842973530292511,-6.301609039306641
MPDKTTQMJMCPIH-UHFFFAOYSA-N,MPDKTTQMJMCPIH,O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cncs1,geom_drugs,True,batch7,-5.377660751342773,0.3121932446956634,2.622498035430908,1.8442987203598025,2.4934163093566895,0.8242580890655518,0.9943609833717346,0.6460495591163635,0.6666666865348816,1.0,1.8721885681152344,0.0,0.0181994698941707,1.29670250415802,0.8040199875831604,0.0450164452195167,1.0,1.0,0.993196964263916,5.0,12.0,4.0,1.0,0.0,0.144785925745964,-5.377660751342773
MPIISNQCEKKBQG-UHFFFAOYSA-N,MPIISNQCEKKBQG,CC1NC(=O)N(C)C2NC(=O)N(C)C(c3ccccc3)C12,geom_drugs,True,batch7,-4.586068630218506,0.2275972515344619,4.7003583908081055,5.231533050537109,1.5992867946624756,0.9548386931419371,0.8591373562812805,0.7976417541503906,0.4285714328289032,0.0,2.240000486373902,0.0,0.0013926131650805,6.508609771728516,0.2525610029697418,0.0429937131702899,0.7469770312309265,0.0,0.0,3.0,16.0,1.0,1.0,0.0130000002682209,0.1421742588281631,-4.586068630218506
MPJVYKKPZALMPX-UHFFFAOYSA-N,MPJVYKKPZALMPX,COC(=O)c1cccc(NC(=O)c2ccccc2)c1,geom_drugs,True,batch7,-5.148313999176025,0.3026377856731415,4.070096969604492,4.570748329162598,1.1028926372528076,0.8315699100494385,0.9709548354148864,0.7716982960700989,0.5789473652839661,1.0,2.0401418209075928,0.0,0.020345838740468,2.4351093769073486,0.0,0.0471007078886032,0.6836334466934204,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.1871668398380279,-5.148313999176025
MPLSFHQEHIKPCG-UHFFFAOYSA-N,MPLSFHQEHIKPCG,Cc1ccc(NC(=O)c2cnccn2)c(OC(F)F)c1,geom_drugs,True,batch7,-5.784386157989502,0.3155064284801483,0.1927905976772308,1.57043194770813,3.3311986923217773,0.8278996348381042,1.0,1.0,0.949999988079071,0.0,2.3614273071289062,0.0,0.0054298467002809,1.9610987901687624,0.885449230670929,0.0079695647582411,0.7732611298561096,0.0,0.0,6.0,20.0,5.0,2.0,0.0684999972581863,0.6427485346794128,-5.784386157989502
MPUAFDKJGMQTBX-UHFFFAOYSA-N,MPUAFDKJGMQTBX,CCOC(=O)c1[nH]c2ccccc2c1N=CN(C)C,geom_drugs,True,batch7,-5.461015701293945,0.2658115923404693,3.8265016078948975,4.521965026855469,1.6881815195083618,0.8729749321937561,0.8687461018562317,0.6938678622245789,0.5263158082962036,1.0,1.6897691488265991,0.0,0.0454241447150707,4.846390724182129,0.3153061866760254,0.0894513204693794,0.5588265061378479,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.1600606590509414,-5.461015701293945
MPWJLWUXEMAAFG-UHFFFAOYSA-N,MPWJLWUXEMAAFG,Cc1ccccc1CSCC(=O)NC1CCCC1,geom_drugs,True,batch7,-5.638489246368408,0.2595534026622772,2.0848214626312256,0.9302078485488892,1.942388653755188,0.9234695434570312,1.0,1.0,0.7222222089767456,1.0,1.9043349027633667,0.0,0.0,2.55735445022583,0.7589853405952454,0.0,0.8018805980682373,1.0,0.9979381561279296,9.0,21.0,2.0,1.0,0.0,0.2268111258745193,-5.638489246368408
MQAVYCUOCYJPDJ-UHFFFAOYSA-N,MQAVYCUOCYJPDJ,Cc1ccc(OCC(=O)Nc2ccc3c4c(cccc24)CC3)c(C)c1,geom_drugs,True,batch7,-5.5955281257629395,0.2405197620391845,3.94211483001709,2.8990719318389893,0.5698400139808655,1.117562770843506,1.0,1.0,0.4799999892711639,1.0,2.08605432510376,0.0,0.0,3.3474297523498535,0.6682934165000916,0.0,0.62948077917099,1.0,0.9481470584869384,11.0,22.0,2.0,2.0,0.0,0.2125752717256546,-5.5955281257629395
MQBUUXCSDWKGFR-UHFFFAOYSA-N,MQBUUXCSDWKGFR,Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCN(C)CC3)c(=O)c2c1,geom_drugs,True,batch7,-6.247045040130615,0.2301564067602157,3.477736234664917,4.568268299102783,2.0853779315948486,1.2007454633712769,1.0,1.0,0.5384615659713745,2.0,1.921948194503784,0.0,0.0002014219789998,8.015823364257812,0.0,0.1327984631061554,0.7145139575004578,0.0,0.0,8.0,19.0,2.0,1.0,0.0,0.2099585533142089,-6.247045040130615
MQDWDVVAXWKTRI-UHFFFAOYSA-N,MQDWDVVAXWKTRI,CS(=O)(=O)NCc1csc(-c2ccccc2)n1,geom_drugs,True,batch7,-5.476815223693848,0.2732329368591308,3.9475855827331543,4.403289318084717,1.85174822807312,0.7969605922698975,0.795104444026947,0.6460495591163635,0.529411792755127,1.0,2.0194811820983887,0.0,0.0,7.56324291229248,0.2832737565040588,0.0,0.5980629324913025,0.0,0.0,3.0,12.0,1.0,0.0,0.0,0.1841135025024414,-5.476815223693848
MQGGNZXJRHEVFG-MHWRWJLKSA-N,MQGGNZXJRHEVFG,O=C(Nc1ccccc1)O/N=C/c1ccc(F)cc1,geom_drugs,True,batch7,-4.700244426727295,0.3189233243465423,0.4445025324821472,1.46528160572052,3.050053358078003,0.8064229488372803,0.9286765456199646,0.6679243445396423,0.6315789222717285,0.0,2.278578519821167,0.0,0.0203682370483875,2.5026767253875732,0.0,0.0460021793842315,0.6912602782249451,0.0,0.0,0.0,11.0,4.0,0.0,0.0,0.1447921395301818,-4.700244426727295
MQJBPJCXCHIVJG-AATRIKPKSA-N,MQJBPJCXCHIVJG,CCC(=O)N/C=C/n1cnc2cc(C(F)(F)F)ccc21,geom_drugs,True,batch7,-6.7168288230896,0.30021533370018,0.7251574397087097,1.6072481870651243,3.191075325012207,0.8395125269889832,1.0,0.9946199655532836,0.75,1.0,1.7047144174575806,0.0,0.0095961969345808,3.895840167999267,0.5819475650787354,0.0108310310170054,0.2903997600078583,0.0,0.0,1.0,17.0,3.0,2.0,0.0,0.1407828629016876,-6.7168288230896
MQJKPEGWNLWLTK-UHFFFAOYSA-N,MQJKPEGWNLWLTK,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,geom_drugs,True,batch7,-6.566436290740967,0.3588331937789917,0.194016695022583,1.8073583841323853,3.2894599437713623,0.7654767036437988,1.0,1.0,0.9411764740943908,0.0,2.1798694133758545,0.0,0.0,2.921303987503052,0.0,0.0,0.6579467058181763,1.0,0.7113320827484131,8.0,20.0,3.0,2.0,0.3272500038146972,0.2239845693111419,-6.566436290740967
MQOYHPTXJMQLBG-UHFFFAOYSA-N,MQOYHPTXJMQLBG,CC1(C)Oc2ccc(C(=O)NN)cc2NC1=O,geom_drugs,True,batch7,-6.3812408447265625,0.3759705424308777,3.2008142471313477,3.559516668319702,1.5553616285324097,0.7442293763160706,1.0,0.94516521692276,0.7647058963775635,0.0,2.1906027793884277,0.0,0.0,1.7657932043075562,0.4101227521896362,0.0,0.6341659426689148,0.0,0.0,4.0,18.0,3.0,2.0,0.2787500023841858,0.1309949904680252,-6.3812408447265625
MQSVIDDELUAILF-UHFFFAOYSA-N,MQSVIDDELUAILF,Cc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1C,geom_drugs,True,batch7,-5.375276565551758,0.2463280260562896,4.117599010467529,4.879214763641357,2.856359481811523,0.9942078590393066,1.0,0.8973469734191895,0.523809552192688,1.0,2.013054132461548,0.0,0.0,7.215152263641357,0.0381121784448623,0.0,0.5978066325187683,0.0,0.0,9.0,16.0,1.0,0.0,0.0,0.1291165947914123,-5.375276565551758
MQZLINDXEIXGOM-UHFFFAOYSA-N,MQZLINDXEIXGOM,CC(C)CNC(=O)C1C2C=CC(C2)C1C(=O)O,geom_drugs,True,batch7,-5.825441360473633,0.3187295198440552,0.2897742092609405,1.6561778783798218,3.316833019256592,0.819240152835846,1.0,1.0,0.9411764740943908,0.0,2.234020471572876,0.0,0.0,1.4517303705215454,0.5975647568702698,0.0,1.0,0.0,0.0,8.0,26.0,4.0,3.0,0.1066666692495346,0.1451376378536224,-5.825441360473633
MRIZYDSZRRRMPI-UHFFFAOYSA-N,MRIZYDSZRRRMPI,CN(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1,geom_drugs,True,batch7,-6.9840407371521,0.2677723467350006,2.880413055419922,3.689039468765259,2.006988763809204,0.8980644941329956,1.0,1.0,0.6499999761581421,1.0,2.0010268688201904,0.0,0.0,6.352346897125244,0.1130454838275909,0.0,0.459564745426178,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1379330456256866,-6.9840407371521
MRNLTVHCPLSHTM-UHFFFAOYSA-N,MRNLTVHCPLSHTM,Cc1ccc(CC(=O)Nc2ccccc2N2CCOCC2)cc1C,geom_drugs,True,batch7,-5.5442938804626465,0.2304268926382064,3.7521800994873047,3.021731376647949,0.4516007602214813,1.1260502338409424,1.0,1.0,0.5416666865348816,2.0,1.8294097185134888,0.0,0.0,3.734886407852173,0.4419054090976715,0.0,0.8638461232185364,0.0,0.0,11.0,22.0,2.0,3.0,0.0,0.1608943492174148,-5.5442938804626465
MRXONCPGVXKHAR-UHFFFAOYSA-N,MRXONCPGVXKHAR,COCC(=O)Nc1nc(-c2ccccc2)ns1,geom_drugs,True,batch7,-5.841909408569336,0.3528614938259125,2.128919839859009,1.160031795501709,1.8033194541931152,0.760458767414093,1.0,0.7198113203048706,0.7647058963775635,1.0,1.6391955614089966,0.0,0.0,4.167832851409912,0.7860377430915833,0.0,0.2400068938732147,0.0,0.0,1.0,12.0,4.0,0.0,0.0548000000417232,0.3355838656425476,-5.841909408569336
MSEUQISSMRSQFO-UHFFFAOYSA-O,MSEUQISSMRSQFO,COCC(C)[NH2+]Cc1cccc(OC)c1OC,geom_drugs,True,batch7,-5.518413543701172,0.3451736867427826,1.8532531261444092,3.0183732509613037,2.761646270751953,0.8623656034469604,1.0,1.0,0.7647058963775635,0.0,2.1359498500823975,0.0,0.1152283996343612,2.894198179244995,0.6603038907051086,0.1179540231823921,1.0,0.0,0.0,9.0,22.0,3.0,3.0,0.0,0.2018930464982986,-5.518413543701172
MSHNSTAMQKEEQA-UHFFFAOYSA-O,MSHNSTAMQKEEQA,C[NH+]1C2CCC1CC(N(CCc1ccccc1)C(=O)c1ccc(Cl)cc1)C2,geom_drugs,True,batch7,-4.81564474105835,0.2917358875274658,3.73293662071228,3.906208038330078,1.313858985900879,1.2966594696044922,1.0,1.0,0.5185185074806213,0.0,2.227409839630127,0.0,0.0927372351288795,2.0194244384765625,0.5468034148216248,0.1313952207565307,0.4595794081687927,0.0,0.0,13.0,28.0,3.0,2.0,0.0,0.2692381739616394,-4.81564474105835
MSTPGDLNSPCRMX-NTCAYCPXSA-N,MSTPGDLNSPCRMX,O=S1(=O)CC/C(=N\Nc2ccccc2)c2ccsc21,geom_drugs,True,batch7,-5.388896942138672,0.2892026901245117,3.394634962081909,2.6256425380706787,1.861655831336975,0.8551111221313477,0.9684513211250304,0.8195165395736694,0.5789473652839661,0.0,2.437591314315796,0.0,0.0,2.3859493732452393,0.4718935191631317,0.0,0.2698220312595367,0.0,0.0,2.0,15.0,2.0,0.0,0.0,0.13652965426445,-5.388896942138672
MTFYKRYBPFVMLN-UHFFFAOYSA-N,MTFYKRYBPFVMLN,Cc1ccccc1NC(NC(=O)c1cccs1)C(Cl)(Cl)Cl,geom_drugs,True,batch7,-4.620205402374268,0.1962361633777618,4.784083366394043,5.723050117492676,2.941087484359741,1.0281003713607788,0.81131911277771,0.7238799929618835,0.380952388048172,1.0,2.033660411834717,0.0,0.0,7.315136909484863,0.0,0.0,0.2813952565193176,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.2074215859174728,-4.620205402374268
MTNRVRCEYKGBQK-UHFFFAOYSA-N,MTNRVRCEYKGBQK,COc1ccc(NC(=O)c2onc(C)c2Cl)cc1,geom_drugs,True,batch7,-5.106161594390869,0.3034875690937042,3.282343626022339,4.22734260559082,2.4146463871002197,0.794465959072113,0.868712306022644,0.6079601049423218,0.6111111044883728,0.0,2.178452253341675,0.0,0.0,3.2850990295410156,0.0,0.0,0.3901399970054626,0.0,0.0,2.0,10.0,4.0,2.0,0.0581333339214324,0.1712159812450409,-5.106161594390869
MTWXMCGNPUOBTM-UHFFFAOYSA-N,MTWXMCGNPUOBTM,COC(C(=O)NCc1ccccc1C)c1ccccc1,geom_drugs,True,batch7,-5.603806972503662,0.2544328272342682,4.222797870635986,3.5456185340881348,0.2312024533748626,0.943942666053772,1.0,0.8973469734191895,0.550000011920929,1.0,1.850666642189026,0.0,0.0,4.500349521636963,0.4617035686969757,0.0,0.4584813714027405,0.0,0.0,10.0,18.0,2.0,2.0,0.0,0.1459533274173736,-5.603806972503662
MUJJUACHAFOJFQ-UHFFFAOYSA-N,MUJJUACHAFOJFQ,O=S(=O)(NN1CCOCC1)c1ccc(Br)cc1,geom_drugs,True,batch7,-5.32048225402832,0.319056361913681,0.3130886554718017,1.494373440742493,3.259680986404419,0.8187527060508728,1.0,0.9970521926879884,0.9411764740943908,0.0,2.3882014751434326,0.0,0.0,1.0039645433425903,0.8288163542747498,0.0,1.0,0.0,0.0,3.0,20.0,5.0,0.0,0.0,0.3404604494571686,-5.32048225402832
MUVVNQHRUQTFFH-UHFFFAOYSA-N,MUVVNQHRUQTFFH,CCC(C)N1C(=O)N(c2cccc(Cl)c2)C(C)(O)CC1(C)C,geom_drugs,True,batch7,-6.872707366943359,0.2538221180438995,2.4095211029052734,2.0081751346588135,2.836864709854126,1.100014328956604,1.0,1.0,0.7727272510528564,1.0,1.8675915002822876,0.0,0.0289981849491596,1.8937699794769287,0.4711627662181854,0.0444245599210262,0.766435444355011,0.0,0.0,15.0,32.0,4.0,2.0,0.0,0.3247402012348175,-6.872707366943359
MUXBDEHEXHLDJR-UHFFFAOYSA-N,MUXBDEHEXHLDJR,O=C(NCCc1ccccc1)c1ccc(=O)[nH]c1,geom_drugs,True,batch7,-5.776690483093262,0.3183248937129974,0.896752655506134,1.372128129005432,2.682757616043091,0.8053906559944153,1.0,1.0,0.8333333134651184,1.0,2.000509023666382,0.0,0.0,1.868313789367676,0.2212367206811905,0.0,0.6957144737243652,0.0,0.0,6.0,20.0,4.0,2.0,0.0326666682958602,0.1390972584486007,-5.776690483093262
MUZUZXBNNZQLPH-UHFFFAOYSA-N,MUZUZXBNNZQLPH,O=C(Nc1ccc(Cl)cc1)C1C2CCC3C(CCC21)C3(Cl)Cl,geom_drugs,True,batch7,-6.110087871551514,0.2512262761592865,3.4589498043060303,3.2605249881744385,1.1694824695587158,1.0787956714630127,1.0,1.0,0.6363636255264282,0.0,2.101529598236084,0.0,0.0,4.828841209411621,0.4105578660964966,0.0,0.9358353614807128,0.0,0.0,5.0,26.0,1.0,1.0,0.0,0.1961216628551483,-6.110087871551514
MVAJSGLKBQHRCE-UHFFFAOYSA-O,MVAJSGLKBQHRCE,CC[NH+](CC)CCOc1ccccc1C(C)=O,geom_drugs,True,batch7,-6.369193077087402,0.3297321796417236,0.31854447722435,1.7206708192825315,3.368621587753296,0.8772473335266113,1.0,1.0,1.0,0.0,2.1402029991149902,0.0,0.0966477766633033,2.275250196456909,0.7891359329223633,0.1196850538253784,1.0,0.0,0.0,8.0,33.0,3.0,2.0,0.0,0.1919882148504257,-6.369193077087402
MVHFVTXGXFBZDC-CMDGGOBGSA-N,MVHFVTXGXFBZDC,CC(=O)C1=C(C)NC(=O)NC1/C=C/c1ccccc1,geom_drugs,True,batch7,-5.918771266937256,0.2824633121490478,3.496293306350708,4.471927165985107,1.7805527448654177,0.8648315668106079,1.0,0.9970521926879884,0.5789473652839661,1.0,1.8206931352615356,0.0,0.0008356443722732,6.778865814208984,0.2595833241939544,0.0410858914256095,0.1299585551023483,0.0,0.0,3.0,20.0,1.0,1.0,0.0,0.1378621906042099,-5.918771266937256
MVLIZWPXIALUBA-UHFFFAOYSA-N,MVLIZWPXIALUBA,COCCNC(=O)Cc1cn(C)c2ccccc12,geom_drugs,True,batch7,-4.325516223907471,0.298387348651886,3.2025482654571533,4.458706378936768,2.465406894683838,0.8527024984359741,1.0,0.8495286703109741,0.6666666865348816,0.0,2.257781744003296,0.0,0.0,3.638986349105835,0.0,0.0,0.7169178128242493,0.0,0.0,6.0,18.0,4.0,3.0,0.0,0.1992157399654388,-4.325516223907471
MVLPAXKBZMIDLV-UHFFFAOYSA-N,MVLPAXKBZMIDLV,Cc1cccc(-n2nc3c(c2NC(=O)C(C)C)CSC3)c1,geom_drugs,True,batch7,-5.692637920379639,0.2203218936920166,3.9199893474578857,3.9079625606536865,0.971320629119873,0.9913691878318788,0.8946895599365234,0.7716982960700989,0.4761904776096344,1.0,1.9890342950820925,0.0,0.0,5.222392559051514,0.5501009225845337,0.0,0.4867168962955475,0.0,0.0,7.0,15.0,2.0,1.0,0.0,0.2172103971242904,-5.692637920379639
MVNNBWUETIDNRH-UHFFFAOYSA-N,MVNNBWUETIDNRH,CC(C)(C)C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,geom_drugs,True,batch7,-5.462583541870117,0.2165231704711914,4.917602062225342,5.2812957763671875,1.0371785163879397,1.151541233062744,0.94516521692276,0.9192217588424684,0.4000000059604645,2.0,1.6926414966583252,0.0,0.0,4.493246078491211,0.577897846698761,0.0,1.0,0.0,0.0,3.0,17.0,0.0,1.0,0.0,0.212344542145729,-5.462583541870117
MVTNVUJRJAIXDU-UHFFFAOYSA-N,MVTNVUJRJAIXDU,Cc1cccc(NC(=O)Nc2ccc(Br)cc2)n1,geom_drugs,True,batch7,-5.243800640106201,0.3036935329437256,3.5425634384155273,4.314274787902832,2.1679952144622803,0.8247168660163879,0.9642756581306458,0.6719930768013,0.6111111044883728,1.0,1.9754815101623535,0.0,0.0166891757398843,4.2610907554626465,0.2874945998191833,0.0442292355000972,0.3545272350311279,0.0,0.0,6.0,13.0,4.0,1.0,0.0,0.1583526730537414,-5.243800640106201
MVZKGXVAQIXGRS-UHFFFAOYSA-O,MVZKGXVAQIXGRS,Cc1ccc2nc(N(CC[NH+](C)C)C(=O)c3cc(Cl)sc3Cl)sc2c1,geom_drugs,True,batch7,-6.000184535980225,0.24480801820755,2.1923956871032715,3.534715414047241,2.5076377391815186,1.205620050430298,1.0,1.0,0.6399999856948853,1.0,1.8120037317276,0.0,0.0105562144890427,5.904432773590088,0.0036083578597754,0.1314138323068618,1.0,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.3579683005809784,-6.000184535980225
MWMTYYXEAVESLH-UHFFFAOYSA-N,MWMTYYXEAVESLH,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1,geom_drugs,True,batch7,-5.736064910888672,0.3121111392974853,0.9512139558792114,2.586480140686035,2.8114492893218994,0.907096803188324,1.0,1.0,0.7777777910232544,0.0,2.268949270248413,0.0,0.0833675190806388,2.5363929271698,0.7206370234489441,0.0930700451135635,1.0,0.0,0.0,2.0,21.0,3.0,2.0,0.0,0.1569239199161529,-5.736064910888672
MWSUXSKFIRIHEH-UHFFFAOYSA-N,MWSUXSKFIRIHEH,Cc1c(C(=O)NN2CCOCC2)oc2ccccc12,geom_drugs,True,batch7,-5.512821674346924,0.3105162978172302,0.6236123442649841,1.590245485305786,3.0576820373535156,0.8457347750663757,1.0,1.0,0.8947368264198303,0.0,2.431556463241577,0.0,0.0183259397745132,2.297093152999878,0.0,0.0449376031756401,0.6471745371818542,0.0,0.0,4.0,21.0,5.0,1.0,0.0,0.1360922753810882,-5.512821674346924
MWTFDHBVCZZAQY-UHFFFAOYSA-N,MWTFDHBVCZZAQY,CC(C)C(=O)Nc1c(-c2ccccc2F)c(=O)c2ccccc2n1C,geom_drugs,True,batch7,-3.500418186187744,0.150012582540512,6.1342315673828125,6.759308338165283,1.6114662885665894,1.1008459329605105,0.5970152020454407,0.5970152020454407,0.2800000011920929,0.0,2.1013059616088867,0.0,0.0,8.18311595916748,0.0,0.0,0.1925509423017501,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.18032768368721,-3.500418186187744
MWTKVTBMDVSPBB-UHFFFAOYSA-N,MWTKVTBMDVSPBB,CC(C)(C)NS(=O)(=O)c1cccc2nsnc12,geom_drugs,True,batch7,-4.257196426391602,0.3024986684322357,4.2748894691467285,5.261073112487793,2.307950258255005,0.8040716648101807,0.932912290096283,0.7020052075386047,0.529411792755127,1.0,1.9075262546539309,0.0,0.0,4.855660438537598,0.207525834441185,0.0,0.5693691968917847,0.0,0.0,2.0,16.0,2.0,0.0,0.0796666666865348,0.155721053481102,-4.257196426391602
MXFZVMXWLDCGHD-UHFFFAOYSA-N,MXFZVMXWLDCGHD,CSc1ccccc1NC(=O)Nc1cccc(Cl)c1C,geom_drugs,True,batch7,-5.807479381561279,0.2620908319950104,2.0127980709075928,3.4167983531951904,2.216374635696411,0.9504229426383972,1.0,1.0,0.75,1.0,1.956984281539917,0.0,0.0200697295367717,3.657958030700683,0.0,0.0423001758754253,0.5158942341804504,0.0,0.0,7.0,21.0,3.0,1.0,0.0,0.1925800740718841,-5.807479381561279
MXKBISQRMLJVPY-UHFFFAOYSA-N,MXKBISQRMLJVPY,COc1ccc(-n2c(N)cc(=O)[nH]c2=O)cc1,geom_drugs,True,batch7,-6.952516555786133,0.4085347950458526,0.8509399890899658,1.111625075340271,2.934367418289185,0.7198279500007629,1.0,0.86733478307724,0.9411764740943908,0.0,2.26656723022461,0.0,0.0292706172913312,1.9250996112823489,0.3673516511917114,0.0439444780349731,0.7676094770431519,1.0,0.3714558780193329,5.0,15.0,6.0,2.0,0.5018333196640015,0.1182437613606453,-6.952516555786133
MXTQUEFGSCNWIM-UHFFFAOYSA-N,MXTQUEFGSCNWIM,Cc1ccc(C(=O)CCc2ccc(N)cc2)cc1,geom_drugs,True,batch7,-6.509532928466797,0.2792020440101623,1.5003392696380615,1.1100691556930542,2.4752440452575684,0.8512114882469177,1.0,1.0,0.8333333134651184,2.0,1.781985878944397,0.0,0.0,2.270012378692627,0.4149325788021087,0.0,1.0,0.0,0.0,11.0,23.0,2.0,0.0,0.0,0.2728933990001678,-6.509532928466797
MXZRGWIZNSBAKS-UHFFFAOYSA-N,MXZRGWIZNSBAKS,Cc1c(C(=O)NC2CCC(C)CC2)oc2ccccc12,geom_drugs,True,batch7,-5.382707118988037,0.2540448904037475,4.495655536651611,5.071403503417969,1.0927705764770508,0.9457204341888428,1.0,0.8932783007621765,0.6000000238418579,1.0,1.7422797679901123,0.0,0.0,5.2453179359436035,0.3151063621044159,0.0,0.7367656230926514,0.0,0.0,3.0,16.0,2.0,2.0,0.0,0.1816669404506683,-5.382707118988037
MYCQVAUSXCWYKG-UHFFFAOYSA-N,MYCQVAUSXCWYKG,Nc1cc(=O)[nH]c(=O)n1CCc1ccccc1,geom_drugs,True,batch7,-7.261696815490723,0.3518746793270111,1.6377215385437012,3.1083459854125977,2.588949203491211,0.7474408745765686,1.0,1.0,0.9411764740943908,3.0,1.6818597316741943,0.0,0.0188870057463645,3.857640266418457,0.297795295715332,0.0420872159302234,1.0,0.0,0.0,5.0,21.0,4.0,1.0,0.2784000039100647,0.1989446133375167,-7.261696815490723
MYJSZVZCIZXXGZ-UHFFFAOYSA-N,MYJSZVZCIZXXGZ,CC(C)c1ccccc1NC(=S)NN(Cc1ccccc1)c1ccccc1,geom_drugs,True,batch7,-5.160478115081787,0.2232295125722885,5.313959121704102,5.973262786865234,2.4767160415649414,1.292301058769226,0.9328991174697876,0.8714034557342529,0.3703703582286834,1.0,1.9779565334320068,0.0,0.0,5.518924236297607,0.238352432847023,0.0,0.980316400527954,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.1784820854663849,-5.160478115081787
MYSUKBHPJBSYSG-UHFFFAOYSA-N,MYSUKBHPJBSYSG,Cc1ccc2c(c1)c1c3n2CCN(CC(N)=O)C3CCC1,geom_drugs,True,batch7,-4.86452579498291,0.237332209944725,5.00299072265625,4.045895099639893,0.8958767652511597,0.9636129140853882,0.9069556593894958,0.8454599976539612,0.4761904776096344,0.0,2.248241186141968,0.0,0.0,8.297118186950684,0.733242928981781,0.0,0.8194782733917236,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.1413501352071762,-4.86452579498291
MYXLXUZWTNZGJP-UHFFFAOYSA-N,MYXLXUZWTNZGJP,CN1CCN(CC(=O)Nc2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch7,-6.1167707443237305,0.3236151933670044,1.15652334690094,1.7310303449630735,3.21195650100708,0.9316129088401794,1.0,1.0,0.7894737124443054,0.0,2.2738800048828125,0.0,0.1249947696924209,2.783008098602295,0.3777409791946411,0.1305481940507888,0.7015965580940247,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.158266469836235,-6.1167707443237305
MYYGAAPIGHKPGV-UHFFFAOYSA-N,MYYGAAPIGHKPGV,c1ccc2c(c1)nc1n2CN(Cc2ccc3c(c2)OCO3)CN1,geom_drugs,True,batch7,-6.472169399261475,0.2610326409339905,3.553229331970215,2.2517788410186768,1.1860171556472778,0.9610896110534668,1.0,0.9711086750030518,0.6086956262588501,0.0,2.119957208633423,0.0,0.0,7.975254535675049,0.9331253170967102,0.0,0.2790022492408752,0.0,0.0,4.0,18.0,4.0,2.0,0.0,0.1285047829151153,-6.472169399261475
MZEZPXBZXJPTCZ-UHFFFAOYSA-N,MZEZPXBZXJPTCZ,CC(C)NC(=O)COc1ncnc2sccc12,geom_drugs,True,batch7,-5.371213912963867,0.3172802925109863,3.032106399536133,4.142696380615234,2.7465980052948,0.7776917815208435,0.91250878572464,0.6201061010360718,0.6470588445663452,1.0,2.0826025009155273,0.0,0.0,5.851121425628662,0.2290761768817901,0.0,0.6045915484428406,0.0,0.0,4.0,11.0,3.0,1.0,0.0410999990999698,0.3182163834571838,-5.371213912963867
MZHYRSJOERZVSR-UHFFFAOYSA-N,MZHYRSJOERZVSR,O=C(NC1CC2CCC1C2)C1COc2ccccc2O1,geom_drugs,True,batch7,-5.688880443572998,0.2760621011257171,2.0458133220672607,3.6790647506713863,2.398667573928833,0.9028244018554688,1.0,0.94516521692276,0.699999988079071,0.0,2.156944274902344,0.0,0.0,3.262113571166992,0.4903005063533783,0.0,0.7218660116195679,0.0,0.0,3.0,18.0,4.0,3.0,0.0,0.173253521323204,-5.688880443572998
MZJCAHRTTUDPGZ-UHFFFAOYSA-N,MZJCAHRTTUDPGZ,CSc1cccc(NC(=O)CSc2ccccc2)c1,geom_drugs,True,batch7,-5.433371067047119,0.2596018314361572,3.9569787979125977,4.387354850769043,1.891205668449402,0.9232974648475648,1.0,0.7716982960700989,0.5789473652839661,1.0,1.8576626777648928,0.0,0.0,5.491355895996094,0.1511284112930297,0.0,0.740464985370636,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1232984513044357,-5.433371067047119
MZUASUWTMWXRAX-ZROIWOOFSA-N,MZUASUWTMWXRAX,Cc1ccccc1NC(=O)/C(C#N)=C\c1cccnc1,geom_drugs,True,batch7,-5.228936195373535,0.2728064060211181,3.524533987045288,4.319694995880127,1.5799100399017334,0.8786810040473938,0.9888078570365906,0.8454599976539612,0.550000011920929,1.0,1.90380597114563,0.0,0.0,3.983924150466919,0.3849893808364868,0.0,0.2057217806577682,0.0,0.0,7.0,16.0,2.0,1.0,0.0481666661798954,0.1504712104797363,-5.228936195373535
NABHXGJAZVYVTR-UHFFFAOYSA-N,NABHXGJAZVYVTR,Cc1ccccc1C(=O)N1CCC(C(N)=O)CC1,geom_drugs,True,batch7,-7.812103748321533,0.2919102907180786,1.3083655834197998,2.7267656326293945,2.80285120010376,0.8463655710220337,1.0,1.0,0.8888888955116272,1.0,1.9734493494033811,0.0,0.0,3.11466908454895,0.0,0.0,0.4469020962715149,0.0,0.0,7.0,29.0,2.0,2.0,0.0283333342522382,0.1852307617664337,-7.812103748321533
NALISARNWDWIOT-UHFFFAOYSA-N,NALISARNWDWIOT,COc1ccc(OCCCn2ccnc2)cc1,geom_drugs,True,batch7,-5.564845085144043,0.3809818625450134,0.2085395157337188,1.6569538116455078,3.4175608158111572,0.7936917543411255,1.0,1.0,0.9411764740943908,0.0,2.1466851234436035,0.0,0.0979868695139885,4.850523471832275,0.4697336852550506,0.1936186403036117,1.0,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.1947947889566421,-5.564845085144043
NAVYJKQZNPZIKY-UHFFFAOYSA-N,NAVYJKQZNPZIKY,COc1cccc(NC(=O)c2nn(C)cc2Br)c1,geom_drugs,True,batch7,-5.7978363037109375,0.3174683749675751,1.6851773262023926,1.055569410324097,2.2712535858154297,0.8211326003074646,1.0,0.9224947094917296,0.7777777910232544,0.0,2.250917434692383,0.0,0.0,1.0313934087753296,0.8113994002342224,0.0,1.0,0.0,0.0,1.0,16.0,4.0,1.0,0.0,0.1256071776151657,-5.7978363037109375
NAXFPDGMQYPBDX-UHFFFAOYSA-N,NAXFPDGMQYPBDX,COc1cc(OC)c(NC(=O)c2ccccc2F)cc1Cl,geom_drugs,True,batch7,-5.632603168487549,0.2607245147228241,3.702364921569824,4.789164066314697,2.2047741413116455,0.9193978309631348,1.0,0.8183004260063171,0.6190476417541504,1.0,2.055237293243408,0.0,0.0,3.5566413402557373,0.0,0.0,0.2734560668468475,0.0,0.0,6.0,13.0,3.0,1.0,0.0,0.1418408900499344,-5.632603168487549
NBBKDVBHIMTHOJ-UHFFFAOYSA-N,NBBKDVBHIMTHOJ,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,geom_drugs,True,batch7,-5.405420303344727,0.2711223363876343,1.616721749305725,1.0698953866958618,2.1472184658050537,0.9690322875976562,1.0,1.0,0.761904776096344,0.0,2.3968353271484375,0.0,0.025385957211256,1.7973400354385376,0.6279999613761902,0.0415152125060558,0.7161852121353149,1.0,0.3222757577896118,12.0,24.0,3.0,2.0,0.0,0.1501399278640747,-5.405420303344727
NBFPLGDWVCGPKN-UHFFFAOYSA-N,NBFPLGDWVCGPKN,Cc1ccc(CNC(=O)CSCc2ccc(F)cc2)cc1,geom_drugs,True,batch7,-4.857250690460205,0.2559502124786377,2.2881081104278564,3.654576063156128,3.174393892288208,0.9977061152458192,1.0,0.9970521926879884,0.6190476417541504,0.0,2.5416293144226074,0.0,0.0,2.8478620052337646,0.6250479817390442,0.0,0.7313082814216614,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1405093520879745,-4.857250690460205
NBHOEGCSNLZGCE-UHFFFAOYSA-N,NBHOEGCSNLZGCE,CN(C)CC(=O)Nc1nc(-c2ccccc2)cs1,geom_drugs,True,batch7,-5.9711761474609375,0.3036819994449615,2.6727137565612793,1.5103906393051147,1.3228243589401243,0.8462795615196228,1.0,0.8195165395736694,0.6666666865348816,2.0,1.7772088050842283,0.0,0.0482728518545627,5.047155380249023,0.8267818689346313,0.1132802814245224,0.4358876645565033,1.0,0.5424621105194092,5.0,14.0,2.0,1.0,0.0,0.118938572704792,-5.9711761474609375
NBIPGFOBVANMLK-UHFFFAOYSA-N,NBIPGFOBVANMLK,CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)CC(=O)N1,geom_drugs,True,batch7,-5.222942352294922,0.266210675239563,3.3499515056610107,4.438742637634277,2.330591917037964,0.9874122142791748,1.0,1.0,0.6190476417541504,0.0,2.10864782333374,0.0,0.020199678838253,2.5450778007507324,0.0,0.0449722036719322,0.5774534940719604,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.5086191296577454,-5.222942352294922
NBKPGAIYJTXZTD-UHFFFAOYSA-N,NBKPGAIYJTXZTD,O=C(CSCc1ccc(Cl)cc1)NN=C1CCCC1,geom_drugs,True,batch7,-4.835371494293213,0.2477753460407257,4.567969799041748,5.595333099365234,3.2725722789764404,0.9432544708251952,0.9727602005004884,0.8852009773254395,0.5263158082962036,1.0,1.9194667339324951,0.0,0.0,7.337918281555176,0.0,0.0,0.3927588760852813,0.0,0.0,4.0,17.0,0.0,0.0,0.0,0.4259876608848572,-4.835371494293213
NBQVHMPOVNALJV-UHFFFAOYSA-N,NBQVHMPOVNALJV,COc1ccccc1NC(=S)NCc1cccnc1,geom_drugs,True,batch7,-5.62885046005249,0.2848390340805053,2.6550111770629883,3.772562980651855,2.1146087646484375,0.8804301023483276,1.0,0.8195165395736694,0.7368420958518982,0.0,2.1999094486236572,0.0,0.0,3.5291709899902344,0.0,0.0,0.475547581911087,0.0,0.0,3.0,15.0,4.0,2.0,0.0,0.2173766940832138,-5.62885046005249
NBRMOKWQGYRWBP-UHFFFAOYSA-N,NBRMOKWQGYRWBP,Cc1cccc(CN2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch7,-5.801706314086914,0.3140460848808288,1.8982822895050049,3.2221851348876953,2.320200204849243,0.952200710773468,1.0,1.0,0.75,0.0,2.2877867221832275,0.0,0.1140981242060661,3.879051685333252,0.4040871262550354,0.1280392259359359,0.8660053610801697,0.0,0.0,8.0,27.0,3.0,2.0,0.0,0.1294531524181366,-5.801706314086914
NBSJGBXKNIJALD-UHFFFAOYSA-N,NBSJGBXKNIJALD,O=C(NCCc1ccccc1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,-5.440883636474609,0.2934064269065857,3.797617197036743,4.228748321533203,1.9225220680236816,0.8857347965240479,1.0,0.8973469734191895,0.5789473652839661,0.0,2.109039545059204,0.0,0.0240370128303766,4.752199649810791,0.3577111363410949,0.0439005047082901,0.4685292243957519,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.2583773136138916,-5.440883636474609
NBWPXNDRWLNLTG-UHFFFAOYSA-N,NBWPXNDRWLNLTG,Cc1ccc(Cl)cc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl,geom_drugs,True,batch7,-4.372457981109619,0.2172229886054992,5.7315239906311035,5.063745021820068,-0.7472462058067322,1.2822078466415403,0.8688662052154541,0.8073705434799194,0.3703703582286834,0.0,2.1394031047821045,0.0,0.0,5.253952980041504,0.3851943612098694,0.0,0.1818842589855194,0.0,0.0,8.0,14.0,1.0,2.0,0.0,0.2602772414684295,-4.372457981109619
NCDJDAKDXGCACO-JXMROGBWSA-N,NCDJDAKDXGCACO,C=CCNC(=O)/C=C/c1ccc(C(C)C)cc1,geom_drugs,True,batch7,-5.289180755615234,0.2886058092117309,2.4860827922821045,3.2793617248535156,2.748530149459839,0.8523010611534119,1.0,1.0,0.6470588445663452,1.0,1.9603893756866455,0.0,0.0,5.3962812423706055,0.3879874944686889,0.0,0.393287718296051,0.0,0.0,6.0,24.0,0.0,1.0,0.0,0.1239402145147323,-5.289180755615234
NCOIWPVKVQQZPZ-UHFFFAOYSA-N,NCOIWPVKVQQZPZ,CCCc1cc(C(=O)Nc2ccc(F)cc2F)no1,geom_drugs,True,batch7,-5.500363826751709,0.3254594802856445,0.6293944716453552,2.142670154571533,3.1554179191589355,0.8094336986541748,1.0,0.9427330493927002,0.8421052694320679,0.0,2.451577425003052,0.0,0.0,3.028792381286621,0.0,0.0,0.3626210987567901,0.0,0.0,1.0,15.0,4.0,2.0,0.0,0.2745175361633301,-5.500363826751709
NCVZOCOQNAWJGU-QGOAFFKASA-N,NCVZOCOQNAWJGU,C/C(=N\NC(=S)NCc1ccccc1)c1ccccc1,geom_drugs,True,batch7,-5.565662860870361,0.2631295919418335,1.0913020372390747,2.591287612915039,3.0454261302948,0.9500788450241088,1.0,0.9929835200309752,0.75,0.0,2.158963918685913,0.0,0.0,2.920812606811523,0.3773632645606994,0.0,0.0580877475440502,0.0,0.0,7.0,18.0,3.0,1.0,0.0,0.2859710454940796,-5.565662860870361
NCWXYBRSDAYPSP-UHFFFAOYSA-N,NCWXYBRSDAYPSP,Cc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1,geom_drugs,True,batch7,-4.745951175689697,0.2437213808298111,4.1086835861206055,4.518487453460693,1.7660696506500244,1.023426532745361,1.0,0.7716982960700989,0.5,1.0,1.86814546585083,0.0,0.0,4.791027069091797,0.3725096881389618,0.0,0.3504261374473572,0.0,0.0,6.0,15.0,2.0,0.0,0.0,0.110099658370018,-4.745951175689697
NDCXQFXHUZSBIB-UHFFFAOYSA-N,NDCXQFXHUZSBIB,Cc1ccc(Nc2nc(N)nc(CCl)n2)cc1,geom_drugs,True,batch7,-6.096919059753418,0.3354467153549194,2.872247219085694,2.2104737758636475,2.4132630825042725,0.7697204351425171,1.0,0.8454599976539612,0.7647058963775635,2.0,1.994762659072876,0.0,0.0,2.758148431777954,0.728847861289978,0.0,0.6671723127365112,1.0,0.3619016706943512,6.0,16.0,4.0,2.0,0.2229333370923996,0.145645186305046,-6.096919059753418
NDHJVNGNTWQNRR-UHFFFAOYSA-N,NDHJVNGNTWQNRR,CCc1nc(SCCO)c2oc3ccccc3c2n1,geom_drugs,True,batch7,-5.615218162536621,0.2859809696674347,3.0763840675354004,2.2451539039611816,1.7567311525344849,0.8572043180465698,1.0,0.8413913249969482,0.6842105388641357,1.0,1.8284528255462649,0.0,0.0,4.995822429656982,0.8672077059745789,0.0,1.0,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.11201923340559,-5.615218162536621
NDIOWVFPDFQFKN-SXGWCWSVSA-N,NDIOWVFPDFQFKN,COc1ccc(/C=N\NC(=O)C2CCCC2)cc1Br,geom_drugs,True,batch7,-5.200776100158691,0.2523857951164245,4.106279373168945,3.4366886615753174,0.1223751008510589,0.9228100180625916,0.9305851459503174,0.8487329483032227,0.5263158082962036,0.0,2.1498007774353027,0.0,0.0,5.810804843902588,0.5132683515548706,0.0,0.7171263098716736,0.0,0.0,11.0,15.0,1.0,1.0,0.0,0.124031625688076,-5.200776100158691
NDWMEOJLAQPTTF-XQRVVYSFSA-N,NDWMEOJLAQPTTF,Cc1cc(=O)oc2c(C(=O)/C=C\c3cccs3)c(O)ccc12,geom_drugs,True,batch7,-5.729694843292236,0.2552940845489502,3.173293352127075,4.083443641662598,1.7852712869644165,0.9425089359283448,1.0,0.86733478307724,0.6363636255264282,1.0,1.6807501316070557,0.0,0.0012047352502122,6.646634578704834,0.2721846997737884,0.0469568818807601,0.384514182806015,0.0,0.0,4.0,15.0,3.0,2.0,0.0938749983906745,0.2405124604701995,-5.729694843292236
NEGGFIVADCVCCU-UHFFFAOYSA-N,NEGGFIVADCVCCU,CCC(=O)Nc1ccc(N2CCC(C)CC2)cc1,geom_drugs,True,batch7,-5.503686428070068,0.3097257912158966,0.6964121460914612,1.9621223211288452,3.316988945007324,0.8964301347732544,1.0,0.9711086750030518,0.7222222089767456,1.0,2.03745174407959,0.0,0.0918828099966049,4.141555309295654,0.0,0.1146799847483635,0.2563077211380005,1.0,0.4578739106655121,5.0,19.0,3.0,1.0,0.0,0.0666299015283584,-5.503686428070068
NEIXJVKXKJQHIM-UHFFFAOYSA-N,NEIXJVKXKJQHIM,CC(=O)NN1C(=O)c2ccccc2NC1c1ccco1,geom_drugs,True,batch7,-4.898427486419678,0.1890655010938644,4.639439105987549,5.140849590301514,1.4050699472427368,0.8469677567481995,0.5899869799613953,0.47258260846138,0.3499999940395355,1.0,1.8168891668319704,0.0,0.0,6.522701263427734,0.0902465432882309,0.0,0.6098104119300842,0.0,0.0,3.0,9.0,2.0,2.0,0.0810000002384185,0.1487708687782287,-4.898427486419678
NELXOBPOTDGLGF-UHFFFAOYSA-N,NELXOBPOTDGLGF,CN1CCN2c3ccccc3CC3(C(=O)N(C)C(=O)N(C)C3=O)C2C1,geom_drugs,True,batch7,-4.193971633911133,0.2072250843048095,5.422910690307617,4.451578617095947,1.3303401470184326,1.1051182746887207,0.8112722039222717,0.6938678622245789,0.4000000059604645,0.0,2.110544443130493,0.0,0.0082608330994844,6.23649787902832,0.6165034174919128,0.0828146636486053,0.6056519150733948,0.0,0.0,6.0,12.0,2.0,1.0,0.0198571421205997,1.0,-4.193971633911133
NEMIOKIMGSAQEC-UHFFFAOYSA-O,NEMIOKIMGSAQEC,CN1CC[NH+](NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch7,-4.996029376983643,0.3173145055770874,1.1532446146011353,1.4652918577194214,3.052988290786743,0.9964157938957214,1.0,1.0,0.8999999761581421,0.0,2.1705222129821777,0.0,0.1360605508089065,3.2502403259277344,0.6739278435707092,0.1361464411020279,1.0,0.0,0.0,11.0,28.0,4.0,1.0,0.0,0.1493041515350341,-4.996029376983643
NESLCWYSRITRCH-UHFFFAOYSA-N,NESLCWYSRITRCH,O=c1[nH]c(=O)n(-c2cc(Br)c(O)c(Br)c2)cc1Br,geom_drugs,True,batch7,-4.003868579864502,0.2631652355194092,4.132132053375244,3.286534547805786,2.1778035163879395,0.8266666531562805,0.7584825754165649,0.4977303743362427,0.5555555820465088,1.0,2.0734496116638184,0.0,0.0437583662569522,2.8471758365631104,0.6297287940979004,0.0451415926218032,0.7102411389350891,0.0,0.0,2.0,7.0,4.0,0.0,0.2011999934911728,0.0859154090285301,-4.003868579864502
NEXFDPZULDRQTM-UHFFFAOYSA-N,NEXFDPZULDRQTM,S=C(Nc1ccc(Br)cc1)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch7,-4.691603183746338,0.2147556245326995,4.696118354797363,5.517348766326904,2.4798009395599365,1.150996446609497,0.8980826139450073,0.7230842709541321,0.4000000059604645,1.0,1.884327411651611,0.0,0.0,5.202463150024414,0.0909878462553024,0.0,0.8840649127960205,0.0,0.0,3.0,12.0,1.0,1.0,0.0,0.2052882462739944,-4.691603183746338
NEYLXYBIBPNQKS-UHFFFAOYSA-N,NEYLXYBIBPNQKS,CCOc1ncccc1C(=O)NCc1ccccc1,geom_drugs,True,batch7,-4.847772121429443,0.2929309904575348,2.2435622215270996,3.5759146213531494,2.230920791625977,0.863139808177948,1.0,1.0,0.7368420958518982,0.0,2.266697883605957,0.0,0.0,3.0173022747039795,0.5649527907371521,0.0,0.6949493288993835,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.4042662680149078,-4.847772121429443
NEZQNIDHYDPLTN-UHFFFAOYSA-N,NEZQNIDHYDPLTN,CC(C)(C)C(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2,geom_drugs,True,batch7,-5.37544584274292,0.1824354827404022,4.7209062576293945,5.4304609298706055,1.497738480567932,1.1628386974334717,0.7690408825874329,0.6201061010360718,0.3600000143051147,1.0,1.8177146911621096,0.0,0.0,7.697478294372559,0.1841475963592529,0.0,0.7621777653694153,0.0,0.0,3.0,11.0,2.0,1.0,0.0,0.1936343014240265,-5.37544584274292
NFDFQCUYFHCNBW-UHFFFAOYSA-N,NFDFQCUYFHCNBW,CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,geom_drugs,True,batch7,-4.0987043380737305,0.2354596257209777,4.315460681915283,5.064114093780518,1.439394474029541,0.9346523284912108,0.8754252195358276,0.7935730814933777,0.5,0.0,2.272313356399536,0.0,0.0,2.743678331375122,0.0895414277911186,0.0,0.4325921833515167,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.130618616938591,-4.0987043380737305
NFFFSCCYVBXGOJ-UHFFFAOYSA-N,NFFFSCCYVBXGOJ,CCN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,geom_drugs,True,batch7,-6.07037878036499,0.3344550132751465,1.0117510557174685,2.4319467544555664,3.1278629302978516,0.902164876461029,1.0,1.0,0.75,0.0,2.19463849067688,0.0,0.1292462646961212,3.338486671447754,0.4428107142448425,0.1298674494028091,0.4671992063522339,0.0,0.0,7.0,21.0,4.0,3.0,0.0,0.1179446130990982,-6.07037878036499
NFKCXWNXWWCWLQ-RMKNXTFCSA-N,NFKCXWNXWWCWLQ,O=C(/C=C/c1ccccc1)Nc1ccc(Br)cn1,geom_drugs,True,batch7,-5.66374397277832,0.248918741941452,4.611698627471924,5.469571590423584,3.4008235931396484,0.8233692049980164,0.7716982960700989,0.7716982960700989,0.4444444477558136,1.0,1.7666573524475098,0.0,0.0,6.055534839630127,0.0658028125762939,0.0,0.4177008271217346,0.0,0.0,3.0,15.0,0.0,0.0,0.0,0.1136393696069717,-5.66374397277832
NFLJJYCJQZNSPK-UHFFFAOYSA-O,NFLJJYCJQZNSPK,CCOC(=O)N1CC[NH+](Cc2ccccn2)CC1,geom_drugs,True,batch7,-4.966604709625244,0.313699871301651,2.722126722335815,3.842200517654419,2.6991288661956787,0.864315390586853,1.0,1.0,0.7222222089767456,0.0,2.302381753921509,0.0,0.0474586300551891,4.644796848297119,0.3267938196659088,0.0799752920866012,1.0,0.0,0.0,1.0,24.0,3.0,1.0,0.0,0.1651123613119125,-4.966604709625244
NFNKJNKAKHLZMC-UHFFFAOYSA-N,NFNKJNKAKHLZMC,S=C(Nc1ccccc1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch7,-5.795831680297852,0.27751624584198,3.7860634326934814,2.6323533058166504,0.4457762539386749,1.0590394735336304,1.0,1.0,0.6190476417541504,0.0,2.165583848953247,0.0,0.0570339038968086,3.033226728439331,0.0524347983300685,0.1148637235164642,0.0760163813829422,0.0,0.0,7.0,28.0,2.0,3.0,0.0,0.1290317773818969,-5.795831680297852
NFVGRVXAXZDUKO-UHFFFAOYSA-N,NFVGRVXAXZDUKO,COc1cc2c(cc1OC)C1(CCCC1)C(N)=C2C#N,geom_drugs,True,batch7,-5.262135028839111,0.2725917994976043,3.365830421447754,4.271186351776123,1.9544535875320437,0.913261651992798,1.0,0.94516521692276,0.6000000238418579,0.0,2.2309064865112305,0.0,0.0,3.044198989868164,0.5814450979232788,0.0,1.0,0.0,0.0,5.0,18.0,2.0,2.0,0.0689166635274887,0.1917492300271988,-5.262135028839111
NGGAOUVCBSRDEF-UHFFFAOYSA-N,NGGAOUVCBSRDEF,CSc1ccccc1NC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.76997184753418,0.2886756360530853,1.5222948789596558,2.705847978591919,2.8128514289855957,0.8920716643333435,1.0,1.0,0.7894737124443054,0.0,2.298581838607788,0.0,0.0191835016012191,2.558199882507324,0.0,0.0425285063683986,0.7367850542068481,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.5484630465507507,-5.76997184753418
NGHZYYOSKFCOBC-UHFFFAOYSA-N,NGHZYYOSKFCOBC,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCCC2C)c1C,geom_drugs,True,batch7,-5.117550373077393,0.2233254313468933,4.4691081047058105,5.218477249145508,1.574568748474121,1.1925160884857178,0.8400682806968689,0.6707769632339478,0.4000000059604645,0.0,2.316129207611084,0.0,0.0293923467397689,5.66070556640625,0.3927560150623321,0.1335535496473312,1.0,0.0,0.0,5.0,12.0,2.0,0.0,0.0,0.1534343957901001,-5.117550373077393
NGKCQIOPHKBBOU-VPKVUBIPSA-N,NGKCQIOPHKBBOU,O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccc4c3OCO4)N3CCC[C@@]123,geom_drugs,True,batch7,-5.9401469230651855,0.2988941967487335,4.039843559265137,3.9939796924591064,1.0462898015975952,1.1674264669418335,1.0,1.0,0.5925925970077515,1.0,1.979059815406799,0.0,0.130528911948204,2.986956834793091,0.7420233488082886,0.132018432021141,1.0,0.0,0.0,3.0,24.0,3.0,3.0,0.0,0.1284311860799789,-5.9401469230651855
NGMYCPIBOIIRDR-UHFFFAOYSA-N,NGMYCPIBOIIRDR,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc(Cl)cc1,geom_drugs,True,batch7,-7.727845191955566,0.2878580689430237,1.4014759063720703,1.172261118888855,2.6622328758239746,0.9138637781143188,1.0,0.9889147877693176,0.8095238208770752,0.0,2.2422280311584473,0.0,0.0343445874750614,2.2517001628875732,0.2160809487104416,0.0430026836693286,0.674113929271698,1.0,0.7885895371437073,4.0,15.0,5.0,1.0,0.0,0.2015886008739471,-7.727845191955566
NGQDWQZOEARYGA-UHFFFAOYSA-N,NGQDWQZOEARYGA,COc1ccc(Br)c(C(=O)NCC2CCCCC2)c1,geom_drugs,True,batch7,-5.824212074279785,0.2623302042484283,0.2576864659786224,1.9510129690170288,3.1797189712524414,0.9540932178497314,1.0,1.0,0.7368420958518982,0.0,2.3475794792175293,0.0,0.0,2.533315420150757,0.0,0.0,0.6588394045829773,0.0,0.0,4.0,22.0,2.0,2.0,0.0,0.2542229294776916,-5.824212074279785
NGUNQAYTVWPXOJ-UHFFFAOYSA-N,NGUNQAYTVWPXOJ,Cc1cc(=O)oc(C)c1C(=O)NCc1ccco1,geom_drugs,True,batch7,-5.42961311340332,0.3497964441776275,1.9450833797454832,1.4572964906692505,2.36069393157959,0.7903655767440796,1.0,1.0,0.7777777910232544,0.0,2.3157753944396973,0.0,0.0231261700391769,4.877298355102539,0.5981430411338806,0.0467258356511592,0.4923444986343384,0.0,0.0,8.0,20.0,3.0,3.0,0.124499998986721,0.1606645137071609,-5.42961311340332
NGVRSUIWQFHXMI-UHFFFAOYSA-N,NGVRSUIWQFHXMI,Fc1cccc(F)c1CN1CCN(c2ncccn2)CC1,geom_drugs,True,batch7,-5.438560962677002,0.2909398674964905,2.5792300701141357,3.6988613605499263,2.918809175491333,0.912200689315796,1.0,1.0,0.6190476417541504,0.0,2.2551016807556152,0.0,0.0400276742875576,4.574600696563721,0.2469984292984008,0.1283935308456421,0.3060794770717621,0.0,0.0,3.0,22.0,4.0,2.0,0.0,0.1213882938027381,-5.438560962677002
NGVXMSPIQNGWFB-ZSOIEALJSA-N,NGVXMSPIQNGWFB,O=C(N/N=C\c1ccco1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,-4.895905017852783,0.2884295284748077,4.388926029205322,4.395226955413818,1.4434858560562134,0.7832258343696594,0.7771313190460205,0.5463443398475647,0.5,1.0,2.028364419937134,0.0,0.0206629037857055,4.932668685913086,0.3601572215557098,0.0437667816877365,0.4584179222583771,0.0,0.0,1.0,10.0,3.0,2.0,0.0662999972701072,0.1751292645931244,-4.895905017852783
NHAATQASABMPRV-UHFFFAOYSA-O,NHAATQASABMPRV,Cc1cccc2sc(N(CC[NH+](C)C)C(=O)c3cc(Cl)sc3Cl)nc12,geom_drugs,True,batch7,-4.957431316375732,0.2668263614177704,4.091834545135498,4.825719356536865,1.7222821712493896,1.2070250511169434,0.9822487831115724,0.7716982960700989,0.4399999976158142,1.0,1.82907235622406,0.0,0.0693524405360221,4.806110382080078,0.65796959400177,0.1321713179349899,1.0,0.0,0.0,8.0,15.0,2.0,1.0,0.0,0.1998485326766967,-4.957431316375732
NHBIUSXQFCMSRS-UHFFFAOYSA-N,NHBIUSXQFCMSRS,OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccc(F)cc1)CC2,geom_drugs,True,batch7,-5.708345890045166,0.3034001588821411,4.347158432006836,4.627927303314209,0.948087513446808,1.2607885599136353,1.0,1.0,0.4285714328289032,1.0,1.9381743669509888,0.0,0.1408620923757553,3.032431364059448,0.6746119260787964,0.1418544054031372,1.0,0.0,0.0,7.0,21.0,1.0,3.0,0.0,0.1669921427965164,-5.708345890045166
NHDKRPUFEZUMLL-UHFFFAOYSA-N,NHDKRPUFEZUMLL,CN1CCN(NC(=S)NC(C)(C)CC(C)(C)C)CC1,geom_drugs,True,batch7,-4.597276210784912,0.2975955307483673,1.8637140989303589,3.0618703365325928,2.8086466789245605,1.0644874572753906,1.0,0.953302562236786,0.6842105388641357,1.0,1.935678482055664,0.0,0.1243118941783905,2.5754075050354004,0.8915128111839294,0.1370468288660049,0.8245634436607361,0.0,0.0,12.0,22.0,4.0,2.0,0.0,0.1168156340718269,-4.597276210784912
NHORTXAUJOVLHI-UHFFFAOYSA-N,NHORTXAUJOVLHI,Cc1cc(OCCn2ccnc2)ccc1C(C)C,geom_drugs,True,batch7,-5.973214149475098,0.2907148003578186,0.4468698799610138,1.9911375045776367,3.159795045852661,0.8809175491333008,1.0,1.0,1.0,0.0,2.2261297702789307,0.0,0.0135266073048114,6.003608703613281,0.1848897784948349,0.1930329799652099,0.4866112172603607,0.0,0.0,10.0,31.0,3.0,1.0,0.0,0.1711222380399704,-5.973214149475098
NHVYAUFVPXWPCM-FOWTUZBSSA-N,NHVYAUFVPXWPCM,CC1CCCC/C1=N\NC(=S)Nc1cccnc1,geom_drugs,True,batch7,-5.0464911460876465,0.2762791216373443,3.717726707458496,4.8308892250061035,2.856706380844116,0.8771612644195557,1.0,0.9014156460762024,0.5555555820465088,1.0,2.062493324279785,0.0,0.0,4.0170722007751465,0.3456210196018219,0.0,1.0,0.0,0.0,6.0,20.0,2.0,0.0,0.0,0.1249989122152328,-5.0464911460876465
NIDVKUJKFJBJJD-UHFFFAOYSA-N,NIDVKUJKFJBJJD,Cc1cc(=O)oc(C)c1C(=O)Nc1cccnc1Cl,geom_drugs,True,batch7,-5.214859962463379,0.2861327826976776,3.7397072315216064,3.5733678340911865,0.7743996977806091,0.8326021432876587,0.9384523034095764,0.7336087822914124,0.5789473652839661,1.0,2.081808090209961,0.0,0.0031546773388981,6.478703498840332,0.5919106602668762,0.0463564582169055,0.6848818063735962,0.0,0.0,5.0,13.0,3.0,2.0,0.1220000013709068,0.1454187184572219,-5.214859962463379
NIKFVJNQNOCOIO-UHFFFAOYSA-N,NIKFVJNQNOCOIO,Cc1cc(Nc2n[nH]c(N)c2C#N)ccc1F,geom_drugs,True,batch7,-6.52562141418457,0.3871325552463531,1.6093765497207642,1.320878267288208,2.581416368484497,0.717534065246582,1.0,0.78950434923172,0.8823529481887817,1.0,2.077643871307373,0.0,0.0,4.085343837738037,0.0,0.0,0.2247197180986404,1.0,0.2619703114032745,5.0,12.0,5.0,1.0,0.5086666941642761,0.2319745421409607,-6.52562141418457
NJHYNLBHQXGTJD-UHFFFAOYSA-N,NJHYNLBHQXGTJD,Cc1cc(C)nc(NC(=O)c2cc(Br)ccc2Cl)n1,geom_drugs,True,batch7,-5.3137688636779785,0.2841222286224365,0.7205678224563599,2.2923874855041504,2.8808786869049072,0.8820931911468506,1.0,1.0,0.8421052694320679,0.0,2.275716543197632,0.0,0.0,1.7050803899765017,0.3057081699371338,0.0,0.7085733413696289,0.0,0.0,2.0,16.0,4.0,0.0,0.0,0.2099074721336364,-5.3137688636779785
NJMBYJHZQIWARO-RIYZIHGNSA-N,NJMBYJHZQIWARO,S=C(N/N=C/c1ccco1)NC1CC2CCC1C2,geom_drugs,True,batch7,-4.843641757965088,0.2963436245918274,1.1568498611450195,2.716171979904175,2.337545156478882,0.8565161228179932,1.0,0.7457547783851624,0.7222222089767456,0.0,2.282686710357666,0.0,0.0,1.5884485244750977,0.9614519476890564,0.0,1.0,0.0,0.0,6.0,14.0,4.0,1.0,0.0,0.1388814896345138,-4.843641757965088
NJMHKSPFFUOTBI-UHFFFAOYSA-N,NJMHKSPFFUOTBI,CC(C)NC(=O)C1CC(=O)N(C(C)c2ccccc2)C1,geom_drugs,True,batch7,-6.705895900726318,0.2493660002946853,1.2089718580245972,2.5526890754699707,2.8859357833862305,0.9711540937423706,1.0,1.0,0.8500000238418579,1.0,1.9669060707092283,0.0,0.0,4.488770008087158,0.3698025345802307,0.0,0.4736753702163696,0.0,0.0,7.0,26.0,4.0,2.0,0.0,0.2527676522731781,-6.705895900726318
NJORFSANHYDEID-UHFFFAOYSA-N,NJORFSANHYDEID,O=C(NC(=S)N1CCOCC1)c1cc2ccccc2o1,geom_drugs,True,batch7,-5.50919771194458,0.2402056902647018,3.988922357559204,5.2074174880981445,2.6602087020874023,0.8887742161750793,0.8754252195358276,0.7935730814933777,0.5,1.0,2.013025283813477,0.0,0.0,5.384491443634033,0.0,0.0,0.3475551903247833,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.1546844691038131,-5.50919771194458
NJQVZLUCZGQSOW-UHFFFAOYSA-N,NJQVZLUCZGQSOW,Cc1ccccc1NCN1C(=O)C2C3C=CC(C3)C2C1=O,geom_drugs,True,batch7,-7.128346920013428,0.2671121656894684,0.6782247424125671,2.230015516281128,3.271376371383667,0.9326164722442628,1.0,1.0,0.8571428656578064,0.0,2.1799821853637695,0.0,0.0,2.2329061031341553,0.0,0.0,0.5672721266746521,0.0,0.0,7.0,25.0,4.0,1.0,0.0,0.183524951338768,-7.128346920013428
NJVDWUWIDOYPJX-UHFFFAOYSA-N,NJVDWUWIDOYPJX,CC(C)(C)NC(=O)c1cc(-c2ccccc2)n[nH]1,geom_drugs,True,batch7,-5.62929630279541,0.2764033377170563,3.7760696411132817,5.0343804359436035,2.447743654251098,0.8422365784645081,0.9684513211250304,0.8195165395736694,0.6111111044883728,2.0,1.8960857391357424,0.0,0.0,6.886943340301514,0.0893385708332061,0.0,0.187752291560173,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.077456809580326,-5.62929630279541
NJXWPMADZOHZSM-UHFFFAOYSA-N,NJXWPMADZOHZSM,CN(Cc1nc2ccccc2n1C)C(=O)c1ccco1,geom_drugs,True,batch7,-5.001101970672607,0.3580839931964874,1.9624801874160769,3.247382402420044,2.4955649375915527,0.8760430216789246,1.0,1.0,0.800000011920929,1.0,1.8830724954605105,0.0,0.180672600865364,3.206723690032959,0.7498390078544617,0.1806746423244476,1.0,0.0,0.0,4.0,22.0,5.0,2.0,0.0,0.1504553109407425,-5.001101970672607
NKGIUPDGKFJANL-UHFFFAOYSA-O,NKGIUPDGKFJANL,CN1CC[NH+](CC(=O)NC2CCCCC2)CC1,geom_drugs,True,batch7,-5.033018589019775,0.3266825377941131,0.4976038634777069,1.3838080167770386,3.218977451324463,0.8996415734291077,1.0,1.0,0.9411764740943908,0.0,2.1573400497436523,0.0,0.1099686548113823,4.141495227813721,0.6154292225837708,0.1372492462396621,0.4517690241336822,0.0,0.0,7.0,28.0,4.0,2.0,0.0,0.0859987214207649,-5.033018589019775
NKLNOFMQXXTAHD-UHFFFAOYSA-N,NKLNOFMQXXTAHD,CC1CCCCC1NC(=S)NC(=O)c1ccccc1Br,geom_drugs,True,batch7,-5.205501556396484,0.2450577616691589,4.347291946411133,3.97743821144104,1.012487769126892,1.0067956447601318,1.0,0.927359104156494,0.550000011920929,1.0,1.94103479385376,0.0,0.0,5.717396259307861,0.4750474989414215,0.0,0.4617370665073395,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1141268014907836,-5.205501556396484
NKUVQDPCXUNMAB-UHFFFAOYSA-N,NKUVQDPCXUNMAB,CN1CCN(C(=S)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1,geom_drugs,True,batch7,-3.4006733894348145,0.267869621515274,5.1985931396484375,4.657809734344482,0.9317574501037598,1.194666624069214,1.0,0.8017104268074036,0.3846153914928436,0.0,2.279934883117676,0.0,0.0395384952425956,0.9565389752388,0.990787386894226,0.1391502320766449,1.0,0.0,0.0,7.0,18.0,2.0,2.0,0.0,0.2445705085992813,-3.4006733894348145
NLDVJSPNIOMLOR-UHFFFAOYSA-N,NLDVJSPNIOMLOR,O=C(Nc1ccccc1)OC1CCCCc2cccnc21,geom_drugs,True,batch7,-4.975494861602783,0.2737544178962707,2.5335452556610107,3.4742395877838135,1.987317442893982,0.9446882009506226,1.0,0.9192217588424684,0.6666666865348816,0.0,2.4480769634246826,0.0,0.0210784599184989,2.7166876792907715,0.0,0.0446920916438102,0.7145490050315857,0.0,0.0,4.0,16.0,4.0,0.0,0.0,0.1610955744981765,-4.975494861602783
NLKMRAJQDCTBBP-UHFFFAOYSA-N,NLKMRAJQDCTBBP,Cc1ccccc1Nc1nnc(C)c(=O)n1N,geom_drugs,True,batch7,-6.558707237243652,0.3629814088344574,1.9289532899856567,1.478077054023743,2.5640993118286133,0.7479283213615417,1.0,0.7198113203048706,0.8235294222831726,1.0,1.8212015628814695,0.0,0.0,1.823607802391052,0.1783700287342071,0.0,0.5946212410926819,1.0,0.6901472806930542,4.0,13.0,6.0,2.0,0.4305000007152557,0.1465217322111129,-6.558707237243652
NLOFNKPOURZRLR-UHFFFAOYSA-N,NLOFNKPOURZRLR,CCOC(=O)c1cc2n(c1N)-c1ccccc1C2=O,geom_drugs,True,batch7,-5.64937686920166,0.3328036069869995,3.476715087890625,4.5124287605285645,2.110323190689087,0.7990251183509827,0.958688735961914,0.6719930768013,0.5789473652839661,0.0,2.101304769515991,0.0,0.0226557906717062,2.903165817260742,0.0,0.0463207624852657,0.0938647165894508,0.0,0.0,3.0,13.0,4.0,2.0,0.1909333318471908,0.1233705505728721,-5.64937686920166
NLTXPOMUPHQBKJ-UHFFFAOYSA-N,NLTXPOMUPHQBKJ,O=C(Nc1ccc(F)cc1)C1C2CCC3C(CCC21)C3(Cl)Cl,geom_drugs,True,batch7,-6.15516996383667,0.242588609457016,3.53133225440979,3.0572915077209473,0.8079439997673035,1.042293906211853,1.0,1.0,0.5909090638160706,1.0,2.093891143798828,0.0,0.0,4.843733310699463,0.4272361397743225,0.0,0.7754324674606323,0.0,0.0,6.0,26.0,0.0,1.0,0.0,0.1675655394792556,-6.15516996383667
NLWCQUCEHSHMTP-OMOCHNIRSA-N,NLWCQUCEHSHMTP,CCC(C)[C@H]1CNCCN1CC1(c2ccccc2)CC1,geom_drugs,True,batch7,-5.12582540512085,0.272107869386673,2.6181910037994385,3.943474054336548,2.637702226638794,1.0473978519439695,1.0,1.0,0.6000000238418579,0.0,2.287623643875122,0.0,0.0439282692968845,4.197883605957031,0.3997581303119659,0.0563454218208789,0.5503203272819519,0.0,0.0,7.0,25.0,1.0,0.0,0.0,0.0930190980434417,-5.12582540512085
NMAFVQBVCKMBSI-UHFFFAOYSA-N,NMAFVQBVCKMBSI,COc1cccc(CNC(=S)Nc2cc(C)cc(C)c2)c1,geom_drugs,True,batch7,-5.166238784790039,0.2541336417198181,2.4432389736175537,3.467548131942749,3.2256886959075928,1.0178064107894895,1.0,0.8714034557342529,0.6190476417541504,0.0,2.21718430519104,0.0,0.0,4.142038822174072,0.0,0.0,0.7882314324378967,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1451802104711532,-5.166238784790039
NMCJETZKGWJXKW-CMDGGOBGSA-N,NMCJETZKGWJXKW,CCN1CCN(C(=O)/C=C/c2ccc(C)cc2)CC1,geom_drugs,True,batch7,-5.465167045593262,0.3096640706062317,0.6978177428245544,2.396262884140014,2.909940242767334,0.939010739326477,1.0,1.0,0.7368420958518982,0.0,2.2355144023895264,0.0,0.0980210974812507,4.118803024291992,0.3950925171375274,0.1210534796118736,0.4005568623542785,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.1470996588468551,-5.465167045593262
NMEWOZJNPFNNIR-HTXNQAPBSA-N,NMEWOZJNPFNNIR,Cc1ccc(C2CC2/C(=N/O)c2ccc(F)cc2)cc1,geom_drugs,True,batch7,-5.370857238769531,0.2669253349304199,4.185424327850342,4.455060958862305,0.9311680793762208,0.906637966632843,1.0,1.0,0.6000000238418579,1.0,1.8144973516464231,0.0,0.004833769518882,6.627823352813721,0.0,0.1824118643999099,0.1945571154356002,0.0,0.0,6.0,21.0,1.0,0.0,0.0,0.1503911912441253,-5.370857238769531
NMGFULLYWKQAOP-UHFFFAOYSA-N,NMGFULLYWKQAOP,CCOP(=O)(C#CC(C)(C)C)C(C)(O)c1ccccc1,geom_drugs,True,batch7,-4.7025675773620605,0.2597372829914093,1.043931484222412,2.2018489837646484,3.2607877254486084,1.035727620124817,1.0,1.0,0.800000011920929,0.0,2.2069873809814453,0.0,0.0150996567681431,2.3907430171966553,0.0,0.035571452230215,0.757867693901062,0.0,0.0,8.0,25.0,3.0,2.0,0.0,0.213583618402481,-4.7025675773620605
NMLOJZDEGIBRHH-UHFFFAOYSA-N,NMLOJZDEGIBRHH,CC(C)(C)c1cc(C(=O)Nc2cccc3ccccc23)ccn1,geom_drugs,True,batch7,-4.801052093505859,0.2522574067115783,2.721715927124023,3.971015930175781,2.760867118835449,1.0492043495178225,1.0,1.0,0.6086956262588501,0.0,2.239442825317383,0.0,0.0,3.486396551132202,0.0,0.0,0.4968065321445465,0.0,0.0,9.0,22.0,3.0,0.0,0.0,0.1419173032045364,-4.801052093505859
NMRATWUQSMHHTO-UHFFFAOYSA-O,NMRATWUQSMHHTO,C[NH+]1CCN(CC#CC(C)(O)C2CC3C=CC2C3)CC1,geom_drugs,True,batch7,-5.548318386077881,0.3077932894229889,0.179593950510025,1.714725375175476,3.3985371589660645,1.0196702480316162,1.0,1.0,0.75,0.0,2.3013663291931152,0.0,0.1195568740367889,3.905404567718506,0.5398567318916321,0.135394275188446,1.0,1.0,0.4024758636951446,11.0,29.0,2.0,2.0,0.0,0.1342221945524215,-5.548318386077881
NMTSYEXYLBWACN-UHFFFAOYSA-N,NMTSYEXYLBWACN,COC(=O)c1ccc(NC(=O)c2ccco2)cc1,geom_drugs,True,batch7,-4.834844589233398,0.3681937754154205,1.829128980636597,1.4849042892456057,2.494481086730957,0.7635842561721802,1.0,0.9670400023460388,0.7777777910232544,0.0,2.391146421432495,0.0,0.017431067302823,5.167052745819092,0.6695711612701416,0.0458593107759952,0.2434239089488983,0.0,0.0,3.0,17.0,3.0,3.0,0.0854000002145767,0.1332354843616485,-4.834844589233398
NNDMYIUFZWOKBY-UHFFFAOYSA-N,NNDMYIUFZWOKBY,COc1ccc(C2C(=O)c3ccccc3C2=Nc2ccc(Br)cc2)cc1,geom_drugs,True,batch7,-4.788327217102051,0.2360341697931289,4.9752092361450195,5.600355625152588,1.8887395858764648,1.1520572900772097,0.9832209348678588,0.8454599976539612,0.4230769276618957,1.0,1.8255378007888792,0.0,0.0,5.725955963134766,0.118000827729702,0.0,0.7092556357383728,0.0,0.0,1.0,16.0,2.0,2.0,0.0,0.2555547952651977,-4.788327217102051
NNDPKTKIDYCHIA-UHFFFAOYSA-N,NNDPKTKIDYCHIA,CCc1cccc(CC)c1NC(=S)N1CCn2cccc2C1c1ccncc1,geom_drugs,True,batch7,-3.258798122406006,0.2143387198448181,6.046202182769775,5.426094055175781,0.1660651862621307,1.3201720714569092,0.8973469734191895,0.8973469734191895,0.3214285671710968,1.0,2.0400729179382324,0.0,0.0,6.403693675994873,0.2125788629055023,0.0,0.7979485392570496,0.0,0.0,8.0,18.0,0.0,3.0,0.0,0.1930085569620132,-3.258798122406006
NNIKHVCKOCYUQS-MDWZMJQESA-N,NNIKHVCKOCYUQS,O=C(O)c1cccc(N/N=C/c2cccs2)c1,geom_drugs,True,batch7,-5.303469181060791,0.3286789953708648,3.2929577827453613,4.451738357543945,2.4972455501556396,0.7540358304977417,0.8825435638427734,0.6460495591163635,0.5882353186607361,1.0,1.8978873491287231,0.0,0.0,4.798319339752197,0.0,0.0,0.5363734364509583,0.0,0.0,1.0,11.0,2.0,0.0,0.0140833333134651,0.1593049466609954,-5.303469181060791
NNKCLDRIYYLWKG-UHFFFAOYSA-N,NNKCLDRIYYLWKG,CCNC(=S)NN=C1CCC(C(C)(C)C)CC1,geom_drugs,True,batch7,-5.437989711761475,0.2566671371459961,0.8200167417526245,1.6957076787948608,3.038367509841919,0.9343942403793336,1.0,1.0,0.8823529481887817,1.0,2.0587828159332275,0.0,0.0,3.090859889984131,0.2281952202320099,0.0,0.5740805268287659,0.0,0.0,7.0,27.0,3.0,1.0,0.0,0.12167339771986,-5.437989711761475
NNKXYQJYHPWISR-UHFFFAOYSA-N,NNKXYQJYHPWISR,CC(Oc1ccccc1)C(=O)Nc1ccccc1O,geom_drugs,True,batch7,-4.994264125823975,0.2556003034114837,3.7754993438720703,4.839752674102783,2.0869359970092773,0.842265248298645,0.8453060984611511,0.6201061010360718,0.5263158082962036,1.0,1.7871662378311155,0.0,0.0,5.3524250984191895,0.0,0.0,0.4749967753887176,0.0,0.0,4.0,11.0,3.0,2.0,0.0,0.1228998377919197,-4.994264125823975
NNLFISDAWJEWSK-UHFFFAOYSA-N,NNLFISDAWJEWSK,COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1C,geom_drugs,True,batch7,-4.6023335456848145,0.2670325338840484,3.386484384536743,2.740931510925293,1.4284932613372805,0.932931900024414,1.0,0.7716982960700989,0.550000011920929,0.0,2.235858678817749,0.0,0.0,3.3792617321014404,0.5931763052940369,0.0,0.8428505063056946,0.0,0.0,8.0,15.0,2.0,1.0,0.0,0.2175990939140319,-4.6023335456848145
NNMNFKQMDNPDNV-UHFFFAOYSA-N,NNMNFKQMDNPDNV,CCCc1nc(SCc2ccccc2Cl)n[nH]1,geom_drugs,True,batch7,-5.914021015167236,0.2980369329452514,1.1336442232131958,1.2119481563568115,2.6245086193084717,0.8359569907188416,1.0,0.93301922082901,0.8235294222831726,1.0,1.944326877593994,0.0,0.0,3.4154131412506104,0.6410109400749207,0.0,0.5186769366264343,1.0,0.3739920556545257,4.0,17.0,3.0,0.0,0.0,0.0892534330487251,-5.914021015167236
NNNYZVJYKZYKOE-UHFFFAOYSA-N,NNNYZVJYKZYKOE,O=C1NCCCC2c3cc(O)c4ccccc4c3OC12N1CCCCC1,geom_drugs,True,batch7,-2.1998629570007324,0.0978368893265724,6.545020580291748,6.31630277633667,0.6513373255729675,1.1590250730514526,0.3905765414237976,0.2472286969423294,0.1923076957464218,0.0,2.373619079589844,0.0,0.0,8.57490062713623,0.6577158570289612,0.0,0.9278460144996644,0.0,0.0,2.0,4.0,2.0,2.0,0.0120000001043081,0.1339851915836334,-2.1998629570007324
NNRAQSNXAOYDHG-UHFFFAOYSA-N,NNRAQSNXAOYDHG,CC(C)c1cc(CN2CCOCC2)cc(C(C)C)c1O,geom_drugs,True,batch7,-4.413380146026611,0.2533127665519714,3.965874433517456,2.8524763584136963,1.237227201461792,1.0295627117156982,1.0,0.9751774072647096,0.550000011920929,0.0,2.329169511795044,0.0,0.0,6.382589817047119,0.7752495408058167,0.0,0.6846820116043091,0.0,0.0,10.0,21.0,2.0,2.0,0.0,0.0783613175153732,-4.413380146026611
NNWUBPWFDMRTNY-UHFFFAOYSA-N,NNWUBPWFDMRTNY,Cc1nc(SCC(=O)Nc2ccccc2Cl)oc1C,geom_drugs,True,batch7,-5.3536481857299805,0.2814649045467376,1.7692331075668335,2.92338228225708,2.717449903488159,0.8884874582290649,1.0,0.9070757627487184,0.7894737124443054,0.0,2.3717613220214844,0.0,0.0,4.710427761077881,0.351551741361618,0.0,0.9695417284965516,0.0,0.0,2.0,16.0,4.0,2.0,0.0,0.2738406956195831,-5.3536481857299805
NOFGUEHFHRHMKI-UHFFFAOYSA-N,NOFGUEHFHRHMKI,Cc1ccc(Cl)cc1NC(=O)COc1ccccc1,geom_drugs,True,batch7,-5.0669989585876465,0.2899246513843536,0.9780803322792052,2.435772180557251,2.9120066165924072,0.8692759871482849,1.0,1.0,0.7894737124443054,0.0,2.2467761039733887,0.0,0.0,3.411261796951294,0.0,0.0,0.2668194770812988,0.0,0.0,2.0,20.0,3.0,1.0,0.0,0.142082005739212,-5.0669989585876465
NOLFIFRIVCDEDX-UHFFFAOYSA-N,NOLFIFRIVCDEDX,O=C(CSc1ccccc1)NCCc1ccc(F)cc1,geom_drugs,True,batch7,-5.699328899383545,0.265920877456665,2.5220580101013184,3.8369901180267334,2.1900899410247803,0.9374623894691468,1.0,0.949233889579773,0.6000000238418579,0.0,2.1987011432647705,0.0,0.0,3.06921648979187,0.5374206304550171,0.0,0.9385544061660768,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.2436992526054382,-5.699328899383545
NOQKZJKUUUEFLP-UHFFFAOYSA-N,NOQKZJKUUUEFLP,Fc1ccccc1N1CCN(Cc2cnc(Cl)s2)CC1,geom_drugs,True,batch7,-6.0775146484375,0.3308506906032562,2.67769455909729,2.0772902965545654,2.6463418006896973,0.9344516396522522,1.0,1.0,0.6499999761581421,0.0,2.205935001373291,0.0,0.1426616907119751,3.273223638534546,0.7382625937461853,0.1428530514240265,0.5899205803871155,0.0,0.0,9.0,22.0,2.0,2.0,0.0,0.1353489905595779,-6.0775146484375
NPFPTWPOQPRCIZ-UHFFFAOYSA-N,NPFPTWPOQPRCIZ,CN1CCN(C(c2ccc(Br)cc2)c2cc(Cl)c3cccnc3c2O)CC1,geom_drugs,True,batch7,-4.1618523597717285,0.2696296572685241,4.7570905685424805,5.167796611785889,1.4754937887191772,1.2655770778656006,1.0,1.0,0.4074074029922485,1.0,1.650310754776001,0.0,0.0658200979232788,1.4794434309005735,0.5608310103416443,0.1379655450582504,1.0,0.0,0.0,3.0,22.0,2.0,2.0,0.0,0.2682430446147918,-4.1618523597717285
NPFXMZPMFYUFQA-UHFFFAOYSA-N,NPFXMZPMFYUFQA,CCC(=O)c1ccc(SC(=O)N(C)C)cc1O,geom_drugs,True,batch7,-6.053834915161133,0.3112889230251312,1.7886898517608645,3.1284735202789307,2.877784252166748,0.8154551982879639,1.0,0.8973469734191895,0.7647058963775635,1.0,1.9178279638290403,0.0,0.0,4.457904815673828,0.4601048529148102,0.0,1.0,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.1403274238109588,-6.053834915161133
NPUHBHNBBLDLLB-UHFFFAOYSA-N,NPUHBHNBBLDLLB,Cc1cnc(NC(=O)COc2ccccc2Cl)s1,geom_drugs,True,batch7,-4.609618186950684,0.314649224281311,2.999340057373047,3.949577569961548,2.055760383605957,0.8254336714744568,1.0,0.6719930768013,0.6666666865348816,0.0,2.1091458797454834,0.0,0.0,3.8465073108673096,0.3469258248806,0.0,0.2713678181171417,0.0,0.0,5.0,13.0,4.0,0.0,0.0,0.1464168429374694,-4.609618186950684
NPWQDZRJYNUBQA-UHFFFAOYSA-N,NPWQDZRJYNUBQA,O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCNCC1,geom_drugs,True,batch7,-8.106880187988281,0.3133046627044678,1.603915810585022,3.150895833969116,2.659670114517212,0.8547096848487854,1.0,1.0,0.800000011920929,0.0,2.402502059936523,0.0,0.0355558916926384,2.2779417037963867,0.0,0.0879528522491455,0.6163560748100281,0.0,0.0,9.0,23.0,5.0,2.0,0.0,0.1920146942138672,-8.106880187988281
NPZAKOFOSWJBNH-UHFFFAOYSA-N,NPZAKOFOSWJBNH,CC(C(=O)NC1CCCCC1)N1C(=O)c2cccc3cccc1c23,geom_drugs,True,batch7,-5.3045430183410645,0.2410463839769363,4.0941338539123535,5.258271217346191,2.582442045211792,1.086193561553955,1.0,0.927359104156494,0.4166666567325592,1.0,2.086145401000977,0.0,0.0,7.245250701904297,0.0022209291346371,0.0,0.2755283117294311,0.0,0.0,9.0,21.0,2.0,0.0,0.0,0.2031414806842804,-5.3045430183410645
NPZYVBSVFSDDMH-UHFFFAOYSA-O,NPZYVBSVFSDDMH,COc1cc(C[NH+]2CCCCCC2)cc(OC)c1OC,geom_drugs,True,batch7,-5.44691801071167,0.281042605638504,3.335655689239502,4.55889368057251,2.2203357219696045,1.006021499633789,1.0,1.0,0.550000011920929,0.0,2.239582777023315,0.0,0.057585809379816,2.4740500450134277,0.0,0.1313905566930771,1.0,0.0,0.0,9.0,26.0,1.0,1.0,0.0,0.1575786173343658,-5.44691801071167
NQOTWEWBZJOSEX-UHFFFAOYSA-N,NQOTWEWBZJOSEX,CC12COC3(C(=O)Nc4cccnc4)CC1CCC32C,geom_drugs,True,batch7,-6.6124587059021,0.2611668109893799,2.1290271282196045,1.2797671556472778,2.1486496925354004,0.9179068207740784,1.0,1.0,0.75,1.0,2.0073397159576416,0.0,0.0,1.897251844406128,0.6626991033554077,0.0,0.6244897842407227,1.0,0.9954620003700256,17.0,27.0,3.0,2.0,0.0,0.1874779313802719,-6.6124587059021
NQYCAMIHARLPHT-UHFFFAOYSA-O,NQYCAMIHARLPHT,CC(C)N(C(=O)C[n+]1ccsc1N)c1ccccc1,geom_drugs,True,batch7,-3.876374721527099,0.3288240432739258,2.598125457763672,3.4961140155792236,1.9307677745819092,0.9072688221931458,1.0,0.7457547783851624,0.6842105388641357,0.0,2.278001308441162,0.0,0.1206355094909668,2.7399089336395264,0.0,0.1271916031837463,0.5569409132003784,1.0,0.2730210423469543,5.0,14.0,4.0,1.0,0.0,0.1812170892953872,-3.876374721527099
NRMHIDNCTRDDRQ-UHFFFAOYSA-N,NRMHIDNCTRDDRQ,Cc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)o1,geom_drugs,True,batch7,-4.853318214416504,0.2501595020294189,4.2205328941345215,3.845918893814087,0.5077985525131226,1.1665949821472168,1.0,0.9192217588424684,0.4615384638309479,0.0,2.1856689453125,0.0,0.0,5.294027328491211,0.4126192927360534,0.0,0.7642064690589905,0.0,0.0,7.0,17.0,2.0,2.0,0.0,0.2370237559080124,-4.853318214416504
NRYHKDJEPGDAGX-UHFFFAOYSA-O,NRYHKDJEPGDAGX,Fc1ccc(Nc2nc([NH+]3CCOCC3)c3ccccc3n2)cc1,geom_drugs,True,batch7,-4.7732930183410645,0.2166324704885482,4.275457859039307,5.342774868011475,2.1885061264038086,1.0303369760513306,0.8934734463691711,0.7445386648178101,0.4583333432674408,1.0,1.9708127975463867,0.0,0.0,4.900182247161865,0.0,0.0,0.1184875592589378,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1787517666816711,-4.7732930183410645
NSDCAHILTQJLME-UHFFFAOYSA-N,NSDCAHILTQJLME,O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1Cl,geom_drugs,True,batch7,-5.6888346672058105,0.2607245147228241,3.5532171726226807,3.333498477935791,0.8548803925514221,0.9193978309631348,1.0,0.8454599976539612,0.6190476417541504,1.0,1.7221053838729858,0.0,0.0,4.521912574768066,0.4687782526016235,0.0,0.2540783584117889,0.0,0.0,4.0,16.0,4.0,3.0,0.0,0.1370011121034622,-5.6888346672058105
NSJCVLVUKWJYHL-UHFFFAOYSA-N,NSJCVLVUKWJYHL,Cc1ccc(OCCCc2c(C)n[nH]c2C)cc1,geom_drugs,True,batch7,-4.966904163360596,0.2751262485980987,2.423889398574829,1.7525734901428225,2.274662733078003,0.8797706365585327,1.0,1.0,0.7777777910232544,1.0,1.9269495010375977,0.0,0.0,4.750519275665283,0.6861904859542847,0.0,0.979647934436798,0.0,0.0,9.0,27.0,1.0,1.0,0.0,0.1748997420072555,-4.966904163360596
NSLIOMOYGRTODN-UHFFFAOYSA-N,NSLIOMOYGRTODN,S=C(Nc1ccc2nsnc2c1)NC1CCCCC1,geom_drugs,True,batch7,-5.530949115753174,0.2586501538753509,2.899613857269287,3.7371766567230225,2.574568271636963,0.9097347855567932,0.9797114729881288,0.59416264295578,0.6315789222717285,1.0,1.9304314851760864,0.0,0.0,4.86201286315918,0.1949616968631744,0.0,0.7512398958206177,0.0,0.0,4.0,10.0,3.0,2.0,0.0,0.1353544890880584,-5.530949115753174
NTJMXHLQXCIYGX-UHFFFAOYSA-N,NTJMXHLQXCIYGX,CC(CCN1CCN=C1Nc1ccccc1)c1ccccc1,geom_drugs,True,batch7,-4.155294418334961,0.2435537427663803,4.0866169929504395,5.010948657989502,1.93418288230896,1.0513834953308103,0.9083669185638428,0.6719930768013,0.4545454680919647,0.0,2.200990915298462,0.0,0.0317798517644405,4.350838661193848,0.3034426271915436,0.0442537404596805,0.5288766622543335,0.0,0.0,6.0,13.0,3.0,0.0,0.0,0.1416877955198288,-4.155294418334961
NTQCONSUJVLCLR-UHFFFAOYSA-N,NTQCONSUJVLCLR,Nc1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1,geom_drugs,True,batch7,-6.769519805908203,0.3415184617042541,2.4960951805114746,2.091655731201172,2.3495776653289795,0.774681031703949,1.0,1.0,0.7368420958518982,1.0,2.0157253742218018,0.0,0.0,5.717318058013916,0.5009936690330505,0.0,0.1300112456083297,0.0,0.0,7.0,19.0,2.0,2.0,0.1428000032901764,0.2905295789241791,-6.769519805908203
NTQRKDJFPIIDQC-UHFFFAOYSA-N,NTQRKDJFPIIDQC,CC1CC2(CCCCC2)NCc2cc([N+](=O)[O-])ccc21,geom_drugs,True,batch7,-5.870381832122803,0.2883869409561157,4.296665191650391,3.696359157562256,2.2230396270751953,0.9514265060424804,1.0,1.0,0.5,0.0,2.239668846130371,0.0,0.0567340105772018,3.073239803314209,0.1816024184226989,0.1139247417449951,0.6933104991912842,0.0,0.0,9.0,24.0,1.0,1.0,0.0,0.1254325807094574,-5.870381832122803
NTSINIYDAMVBTK-UHFFFAOYSA-N,NTSINIYDAMVBTK,CN(C)C(=Nc1ccccc1)P(=S)(N(C)C)N(C)C,geom_drugs,True,batch7,-2.3724801540374756,0.1839000731706619,5.763751029968262,5.905966758728027,1.102044939994812,1.0227097272872925,0.7369099259376526,0.5025947690010071,0.3684210479259491,1.0,2.082086086273194,0.0,0.0131126875057816,5.414602279663086,0.0,0.0893752053380012,0.5849961638450623,0.0,0.0,2.0,12.0,2.0,0.0,0.0,0.1399699598550796,-2.3724801540374756
NTXSOQIJJIEZKK-UHFFFAOYSA-N,NTXSOQIJJIEZKK,CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F,geom_drugs,True,batch7,-5.9096221923828125,0.1943443268537521,4.278750419616699,4.584533214569092,1.2696431875228882,0.9280287027359008,0.7841595411300659,0.6967204213142395,0.409090906381607,2.0,1.808648467063904,0.0,0.0,6.021080017089844,0.2492784410715103,0.0,0.819263219833374,0.0,0.0,3.0,13.0,1.0,1.0,0.0048000002279877,0.2282507568597793,-5.9096221923828125
NUBVSCDGQJXYPC-LICLKQGHSA-N,NUBVSCDGQJXYPC,Fc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S,geom_drugs,True,batch7,-6.013178825378418,0.2508661448955536,3.706804037094116,2.843597173690796,2.5804150104522705,0.962035834789276,1.0,0.8754721879959106,0.5714285969734192,1.0,1.735268473625183,0.0,0.0,3.388059139251709,0.6534392833709717,0.0,0.3322596549987793,0.0,0.0,5.0,19.0,4.0,0.0,0.0,0.1442557424306869,-6.013178825378418
NUDQTTKFEVWVEU-UHFFFAOYSA-O,NUDQTTKFEVWVEU,O=S(=O)(c1ccc(F)cc1)N1CCC([NH+]2CCCC2)CC1,geom_drugs,True,batch7,-5.676435470581055,0.2630878388881683,1.87763512134552,3.115557909011841,2.6253108978271484,1.0051039457321167,1.0,1.0,0.761904776096344,0.0,2.545889139175415,0.0,0.0174962803721427,0.6292065382003784,0.9343883991241456,0.0913075134158134,1.0,0.0,0.0,8.0,27.0,4.0,1.0,0.0,0.2151521444320678,-5.676435470581055
NVGDYEZKSPNREY-UHFFFAOYSA-N,NVGDYEZKSPNREY,O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch7,-5.731543064117432,0.2400362342596054,3.831051826477051,5.1652512550354,2.8690366744995117,1.2226810455322266,1.0,1.0,0.5,1.0,1.874797224998474,0.0,0.0,5.297913551330566,0.1413067430257797,0.0,0.6868612170219421,0.0,0.0,3.0,18.0,1.0,0.0,0.0,0.1638581752777099,-5.731543064117432
NVHKGQQEXSBGIK-UHFFFAOYSA-N,NVHKGQQEXSBGIK,CCC1CN(C(=O)NCc2ccccc2)c2cc(Cl)ccc2O1,geom_drugs,True,batch7,-5.58850622177124,0.2703062295913696,3.2291150093078613,4.121875286102295,2.016591787338257,1.0596415996551514,1.0,0.9711086750030518,0.5652173757553101,0.0,2.283515691757202,0.0,0.0410619303584098,3.4011645317077637,0.4511225521564483,0.0414794534444808,0.5677501559257507,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1391569375991821,-5.58850622177124
NVIOYDKRFXURGY-UHFFFAOYSA-N,NVIOYDKRFXURGY,Cc1ccc(NC(=O)NC2CCCCCCC2)cc1,geom_drugs,True,batch7,-5.681166172027588,0.2671157717704773,3.7289302349090576,4.407083511352539,2.254523992538452,0.9534623622894288,1.0,0.7716982960700989,0.5789473652839661,1.0,1.9642937183380127,0.0,0.0325837023556232,4.279370307922363,0.3379029035568237,0.0436006598174572,0.7159194350242615,0.0,0.0,7.0,15.0,3.0,2.0,0.0,0.1629261374473571,-5.681166172027588
NVKIURJVXMOXJA-UHFFFAOYSA-O,NVKIURJVXMOXJA,CN(C)c1cccc(NC2=CC(=[N+]3CCOCC3)CC(C)(C)C2)c1,geom_drugs,True,batch7,-5.320489883422852,0.2500791847705841,3.660902500152588,4.87612771987915,2.229250192642212,1.1937490701675415,1.0,1.0,0.5,0.0,2.16597843170166,0.0,0.0,3.3455567359924316,0.5522723197937012,0.0,1.0,0.0,0.0,9.0,21.0,2.0,2.0,0.0,0.1481890678405761,-5.320489883422852
NVNPNXOIKNSCOY-UHFFFAOYSA-O,NVNPNXOIKNSCOY,COc1ccc([NH2+]C2=NCC(=O)N2c2ccccc2F)cc1,geom_drugs,True,batch7,-4.587800979614258,0.2716349959373474,3.1269145011901855,3.2958884239196777,1.2460591793060305,0.9318996667861938,1.0,0.7716982960700989,0.5454545617103577,0.0,2.118211507797241,0.0,0.0096460282802581,5.073922634124756,0.26395183801651,0.0464134737849235,0.3333902060985565,0.0,0.0,4.0,15.0,4.0,1.0,0.0,0.1282005161046981,-4.587800979614258
NWCLYURCWSIPSZ-UHFFFAOYSA-N,NWCLYURCWSIPSZ,Nc1cc(Oc2cccnc2)cc([N+](=O)[O-])c1,geom_drugs,True,batch7,-6.071228981018066,0.3963726758956909,2.919562816619873,4.0461530685424805,2.651259183883667,0.7046881914138794,0.998416543006897,0.8195165395736694,0.7058823704719543,1.0,1.8312010765075684,0.0,0.0,5.975053310394287,0.1349880099296569,0.0,0.4895190298557281,0.0,0.0,4.0,15.0,3.0,2.0,0.2606666684150696,0.1171506345272064,-6.071228981018066
NWELCGNGBJTPEQ-UHFFFAOYSA-N,NWELCGNGBJTPEQ,Cc1nc(-c2cccc(NS(C)(=O)=O)c2)cs1,geom_drugs,True,batch7,-5.828122138977051,0.3260529637336731,2.4335927963256836,3.5871968269348145,2.5817606449127197,0.7948100566864014,1.0,0.9192217588424684,0.7058823704719543,1.0,1.9166700839996336,0.0,0.0,6.9741387367248535,0.1771730780601501,0.0,0.9616636633872986,0.0,0.0,1.0,16.0,1.0,0.0,0.0,0.1585296690464019,-5.828122138977051
NWEVLOMGNCEDMJ-UHFFFAOYSA-N,NWEVLOMGNCEDMJ,CCC1CN(C(=O)NCc2ccccc2)c2ccccc2O1,geom_drugs,True,batch7,-5.641364574432373,0.2732561528682709,3.0029265880584717,3.518949031829834,1.651148796081543,1.0047311782836914,1.0,0.9970521926879884,0.5909090638160706,0.0,2.2009682655334473,0.0,0.0400145500898361,3.460721492767334,0.4061224162578583,0.0407003685832023,1.0,0.0,0.0,7.0,20.0,3.0,1.0,0.0,0.1519666016101837,-5.641364574432373
NWFAMJZEMZOAKW-UHFFFAOYSA-N,NWFAMJZEMZOAKW,CCC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,geom_drugs,True,batch7,-5.5719895362854,0.2010073810815811,4.663956642150879,5.026950836181641,1.2957894802093506,1.0320860147476196,0.8714034557342529,0.8454599976539612,0.3913043439388275,2.0,1.8289352655410769,0.0,0.0,4.116596698760986,0.6826454997062683,0.0,1.0,1.0,0.7320678234100342,3.0,15.0,0.0,2.0,0.0,0.1621104180812835,-5.5719895362854
NWFDQDLNMQULTG-UHFFFAOYSA-N,NWFDQDLNMQULTG,O=C(NN=C1CCCC1)c1n[nH]c2c1CCC2,geom_drugs,True,batch7,-5.147961139678955,0.3429220914840698,0.2535291016101837,1.6588417291641235,3.3199450969696045,0.7729032039642334,1.0,1.0,1.0,1.0,1.858360767364502,0.0,0.0,2.0017011165618896,0.0201700087636709,0.0,0.6789104342460632,0.0,0.0,5.0,18.0,5.0,0.0,0.1689999997615814,0.115055926144123,-5.147961139678955
NWGNSOKRHLSRCH-UHFFFAOYSA-N,NWGNSOKRHLSRCH,CC(C)N1CCN(Cc2cccs2)CC1CCO,geom_drugs,True,batch7,-6.152492046356201,0.3056771159172058,3.010424852371216,3.428915500640869,1.565524339675903,0.9517419338226318,1.0,0.9751774072647096,0.6666666865348816,1.0,1.799316644668579,0.0,0.1175193563103675,2.475123167037964,0.7327407002449036,0.1340167373418808,1.0,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.1228537335991859,-6.152492046356201
NWNMBTJQRYWWPQ-UHFFFAOYSA-N,NWNMBTJQRYWWPQ,OC(CN1CCCCC1)Cn1c2ccccc2c2cc(Br)ccc21,geom_drugs,True,batch7,-5.142502784729004,0.2635369896888733,3.935787916183472,3.883749723434448,0.9689439535140992,1.1496487855911257,1.0,1.0,0.5,1.0,1.931273102760315,0.0,0.051764789968729,2.4832959175109863,0.0,0.117715835571289,0.5491341352462769,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.1396375149488449,-5.142502784729004
NWVGHEMPUOSLMU-PYCFMQQDSA-N,NWVGHEMPUOSLMU,Cc1ccc(C)c(NC(=S)N/N=C2/CCCCc3ccccc32)c1,geom_drugs,True,batch7,-5.119643211364746,0.2402564585208892,3.2564713954925537,4.425106048583984,3.289903163909912,1.1474121809005735,1.0,0.8714034557342529,0.5416666865348816,1.0,1.931773662567139,0.0,0.0,5.206825256347656,0.0,0.0,0.4079883396625519,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.2004353702068328,-5.119643211364746
NWVSLTKZMUGMCM-JXMROGBWSA-N,NWVSLTKZMUGMCM,Cc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1,geom_drugs,True,batch7,-5.051909923553467,0.2542733252048492,4.6106791496276855,3.402406930923462,-0.5353391766548157,0.9448315501213074,1.0,0.8714034557342529,0.5,1.0,2.093561887741089,0.0,7.894459122326225e-05,7.648947715759277,0.6842911243438721,0.0111258868128061,0.7371823191642761,0.0,0.0,10.0,17.0,2.0,1.0,0.0,0.1622283309698104,-5.051909923553467
NXDBRDSORYMRGM-UHFFFAOYSA-N,NXDBRDSORYMRGM,COc1ccc(NC(=S)NCCc2ccccc2)c(C)c1,geom_drugs,True,batch7,-5.873073577880859,0.2541336417198181,2.513143539428711,3.618793249130249,2.0929694175720215,1.0178064107894895,1.0,1.0,0.6666666865348816,0.0,2.3100194931030273,0.0,0.0,3.1462173461914062,0.0,0.0,0.4912897050380707,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.2241418212652206,-5.873073577880859
NXDRPAJWVZJSDN-UHFFFAOYSA-N,NXDRPAJWVZJSDN,CC(=O)c1cc(C#N)c(N2CCN(C)CC2)nc1C,geom_drugs,True,batch7,-7.1091694831848145,0.2913568615913391,1.873209238052368,1.7093075513839722,2.4981155395507812,0.8905233144760132,1.0,1.0,0.7894737124443054,1.0,2.0966038703918457,0.0,0.0460121929645538,4.515003204345703,0.0,0.1417920887470245,0.5263828039169312,0.0,0.0,4.0,23.0,4.0,1.0,0.003066666657105,0.139385238289833,-7.1091694831848145
NXKJGMWKPVRYME-UHFFFAOYSA-N,NXKJGMWKPVRYME,COc1cccc(C=Nc2ccccc2C#N)c1O,geom_drugs,True,batch7,-5.486437797546387,0.3058016896247864,2.979162216186523,3.9451732635498047,2.062263011932373,0.8278996348381042,0.9709548354148864,0.7716982960700989,0.5789473652839661,0.0,2.468564510345459,0.0,0.0,3.1260972023010254,0.1739399284124374,0.0,0.2679521441459656,1.0,0.6669456362724304,3.0,15.0,3.0,2.0,0.0701249986886978,0.1300124078989029,-5.486437797546387
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OCASPYKFBUFOLT-UHFFFAOYSA-N,OCASPYKFBUFOLT,O=C(NC1CCCCC1)c1cccnc1Sc1ccccc1Cl,geom_drugs,True,batch7,-4.587063312530518,0.2408773601055145,4.058445930480957,4.611286163330078,1.3670998811721802,1.0942795276641846,1.0,0.8754721879959106,0.4347825944423675,1.0,1.9851863384246824,0.0,0.0,4.4231743812561035,0.0,0.0,0.615871250629425,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.1634206473827362,-4.587063312530518
OCEYGHBWKIPNAZ-UHFFFAOYSA-N,OCEYGHBWKIPNAZ,CCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2,geom_drugs,True,batch7,-5.484683036804199,0.2335703819990158,4.150923728942871,5.28116512298584,2.2697389125823975,0.989017903804779,0.9465764760971068,0.8235852122306824,0.4761904776096344,1.0,1.7060747146606443,0.0,0.0,7.666100025177002,0.0,0.0,0.6561622023582458,0.0,0.0,4.0,17.0,2.0,0.0,0.0,0.1544709801673889,-5.484683036804199
OCHJVTCSWXXNFA-UHFFFAOYSA-N,OCHJVTCSWXXNFA,C=CCNCc1cccn1-c1sc2c(c1C#N)CCCC2,geom_drugs,True,batch7,-4.210132598876953,0.2561710476875305,4.204623222351074,4.902870178222656,1.5004496574401855,1.0008028745651243,1.0,0.8714034557342529,0.523809552192688,0.0,2.1908481121063232,0.0,0.0011977694230154,7.279662132263184,0.0,0.1536256074905395,0.2734706997871399,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.4522702097892761,-4.210132598876953
OCJYIGYOJCODJL-VWLOTQADSA-N,OCJYIGYOJCODJL,Cc1cccc(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1,geom_drugs,True,batch7,-4.864134788513184,0.2695549428462982,4.120625972747803,5.014891624450684,2.2745115756988525,1.340845823287964,1.0,1.0,0.5,0.0,2.26004958152771,0.0,0.0434531532227993,4.127779960632324,0.0,0.1077727153897285,0.9127607941627502,0.0,0.0,8.0,27.0,2.0,1.0,0.0,0.1315860152244568,-4.864134788513184
OCMQUXKUYMPMAT-UHFFFAOYSA-N,OCMQUXKUYMPMAT,O=C1CCCc2c1[nH]c1ccc(CN3CCCCC3)cc21,geom_drugs,True,batch7,-6.727431297302246,0.3077275454998016,0.4230248630046844,1.838802695274353,3.4255290031433105,0.980186402797699,1.0,1.0,0.761904776096344,1.0,1.965376019477844,0.0,0.1326058804988861,2.812462329864502,0.6855088472366333,0.1376793980598449,1.0,0.0,0.0,4.0,25.0,2.0,2.0,0.0,0.1223932057619094,-6.727431297302246
OCQSIQUTIYFOER-UHFFFAOYSA-N,OCQSIQUTIYFOER,O=C(NCc1ccco1)C1(c2ccc(Cl)cc2)CCCC1,geom_drugs,True,batch7,-4.849000930786133,0.2362991869449615,4.511838436126709,5.704251289367676,2.253669023513794,0.9837992787361144,0.9548940062522888,0.9548940062522888,0.523809552192688,1.0,1.9721826314926147,0.0,0.0,5.785909175872803,0.2045066356658935,0.0,0.6984080672264099,0.0,0.0,2.0,16.0,0.0,0.0,0.0,0.1515934467315673,-4.849000930786133
OCSBNGFCOXTUAR-UHFFFAOYSA-N,OCSBNGFCOXTUAR,Cc1ccc(-c2nc(C)sc2CC(=O)Nc2cccc(C)c2C)cc1,geom_drugs,True,batch7,-5.134981632232666,0.2501232326030731,3.013249158859253,4.0013651847839355,3.2260541915893555,1.1767455339431765,1.0,1.0,0.5600000023841858,0.0,2.247593641281128,0.0,0.0,3.037288188934326,0.0,0.0,0.7034841179847717,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1659357696771621,-5.134981632232666
OCYAWXWMKULLAT-UHFFFAOYSA-N,OCYAWXWMKULLAT,S=C(NCc1ccco1)NC1CCCc2ccccc21,geom_drugs,True,batch7,-5.4466753005981445,0.2647326588630676,2.6458992958068848,3.43330454826355,1.8698245286941528,0.9425950050354004,1.0,0.8454599976539612,0.6499999761581421,0.0,2.2148749828338623,0.0,0.0,3.0243616104125977,0.5653903484344482,0.0,0.7302442789077759,0.0,0.0,7.0,16.0,3.0,3.0,0.0,0.2047793120145797,-5.4466753005981445
OCZQWBISMDLSEK-UHFFFAOYSA-N,OCZQWBISMDLSEK,CC(C(N)=O)N1c2cccc3cccc(c23)S1(=O)=O,geom_drugs,True,batch7,-5.625224590301514,0.3219166994094848,3.2944552898406982,3.756875276565552,1.542233109474182,0.8145376443862915,1.0,0.7457547783851624,0.7368420958518982,0.0,2.1136975288391113,0.0,0.0,3.671628713607788,0.3247299492359161,0.0,0.6993244290351868,1.0,0.246954932808876,5.0,14.0,5.0,1.0,0.3411666750907898,0.7775556445121765,-5.625224590301514
ODBGAQZFFZSUIA-UHFFFAOYSA-N,ODBGAQZFFZSUIA,CP(=O)(Nc1ccccn1)Oc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.5230631828308105,0.3036871254444122,0.557331919670105,1.98208487033844,3.294619560241699,0.8374767303466797,1.0,0.9192217588424684,0.8333333134651184,1.0,2.0391652584075928,0.0,0.0146016748622059,2.762198686599731,0.0,0.0306367706507444,0.2100153267383575,0.0,0.0,4.0,17.0,4.0,1.0,0.0,0.1841205358505249,-5.5230631828308105
ODERKSZCDYYKLD-UHFFFAOYSA-N,ODERKSZCDYYKLD,O=C(C1CC1)N1N=C(c2ccncc2)CC1(O)C(F)(F)F,geom_drugs,True,batch7,-5.183470249176025,0.2649301886558532,3.5826830863952637,4.242579936981201,1.6837036609649658,0.8648889064788818,0.9302417039871216,0.7457547783851624,0.523809552192688,1.0,1.7784430980682373,0.0,0.0006908793002367,5.897266864776611,0.2763753831386566,0.0085178930312395,0.3860958218574524,0.0,0.0,4.0,14.0,3.0,1.0,0.0579000003635883,0.1272836923599243,-5.183470249176025
ODGYMZDOHPPOFG-UHFFFAOYSA-O,ODGYMZDOHPPOFG,c1cc(CN2CC[NH+](C3CCCCCC3)CC2)ccn1,geom_drugs,True,batch7,-5.4652557373046875,0.2621117532253265,2.781839370727539,3.6757194995880127,2.2240846157073975,1.0268959999084473,1.0,1.0,0.6499999761581421,0.0,2.2500991821289062,0.0,0.0191700812429189,5.371181488037109,0.168190136551857,0.1245871186256408,0.399493545293808,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.1037408709526062,-5.4652557373046875
ODJBFSHHCNDWOS-UHFFFAOYSA-N,ODJBFSHHCNDWOS,CCOC(=O)C1=C(Nc2ccccc2)OCC1=O,geom_drugs,True,batch7,-4.606733322143555,0.3256077766418457,3.610079765319824,4.0888776779174805,1.3416577577590942,0.7853476405143738,0.9190678596496582,0.7198113203048706,0.6111111044883728,0.0,2.361344814300537,0.0,0.0058368407189846,6.068503379821777,0.3173984289169311,0.0456620417535305,0.7936344146728516,0.0,0.0,3.0,12.0,3.0,3.0,0.0463000014424324,0.1188076958060264,-4.606733322143555
ODLZWSSKUKNIMI-UHFFFAOYSA-N,ODLZWSSKUKNIMI,Cc1nc(N2CCN(C)CC2)c2sc(=S)n(-c3ccccc3)c2n1,geom_drugs,True,batch7,-3.757927656173706,0.2802160680294037,5.0503973960876465,3.978462696075439,0.8919634819030762,1.1137491464614868,1.0,0.8017104268074036,0.4166666567325592,0.0,2.2237792015075684,0.0,0.0658863186836242,2.6285862922668457,0.0,0.1429802328348159,0.4265186786651611,0.0,0.0,7.0,18.0,3.0,2.0,0.0,0.1241487339138984,-3.757927656173706
ODRZYWRPKMJSKT-UHFFFAOYSA-N,ODRZYWRPKMJSKT,COc1ccc(C(=O)N2CCCN(C)CC2)c(OC)c1,geom_drugs,True,batch7,-7.17624044418335,0.2832387685775757,0.08879105001688,1.8124960660934448,3.3389759063720703,0.9625519514083862,1.0,1.0,0.8999999761581421,0.0,2.103154182434082,0.0,0.049916785210371,5.112818717956543,0.3223026990890503,0.1245959624648094,1.0,0.0,0.0,9.0,29.0,5.0,3.0,0.0,0.1926604211330413,-7.17624044418335
ODTZNNLUNFYDMG-QGZVFWFLSA-N,ODTZNNLUNFYDMG,Oc1ccc(C[C@@H]2CNCCN2CC2CCCCC2)cc1,geom_drugs,True,batch7,-6.393311023712158,0.2820766866207123,3.273277282714844,3.9227724075317383,1.4525877237319946,1.061648726463318,1.0,1.0,0.6190476417541504,1.0,1.9637515544891355,0.0,0.0896042883396148,4.048154354095459,0.5422607660293579,0.1072587966918945,1.0,1.0,0.8991848826408386,6.0,20.0,3.0,3.0,0.0,0.1665486693382263,-6.393311023712158
ODUVLGSBYVALGL-UHFFFAOYSA-N,ODUVLGSBYVALGL,CCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21,geom_drugs,True,batch7,-4.593193531036377,0.2617783546447754,3.885855913162231,3.225503444671631,1.676460027694702,0.8877132534980774,1.0,0.927359104156494,0.6111111044883728,2.0,1.7961395978927612,0.0,0.0,4.408239364624023,0.7532429099082947,0.0,0.1863751262426376,0.0,0.0,10.0,20.0,3.0,0.0,0.0,0.1709146648645401,-4.593193531036377
ODUYJLDTMFUMCN-UHFFFAOYSA-N,ODUYJLDTMFUMCN,N=C1C(c2ccccc2)=C(O)CN1c1cccc2ccccc12,geom_drugs,True,batch7,-6.5029144287109375,0.2564240097999573,2.6502764225006104,3.840333938598633,2.49204158782959,0.9933476448059082,1.0,1.0,0.6521739363670349,0.0,2.170188665390014,0.0,0.0,3.5762908458709717,0.3123242259025574,0.0,1.0,1.0,0.2375678271055221,11.0,18.0,3.0,2.0,0.0,0.1759079694747924,-6.5029144287109375
ODZKUKJPPKDHMW-UHFFFAOYSA-N,ODZKUKJPPKDHMW,O=C(c1cc2ccccc2o1)N1CCN=C1SCc1cccc(F)c1,geom_drugs,True,batch7,-4.944022178649902,0.2133316099643707,4.560166358947754,3.8564703464508057,0.279152512550354,1.0759283304214478,0.8102231025695801,0.7226638793945312,0.3600000143051147,0.0,2.197111129760742,0.0,0.0210503172129392,5.532199382781982,0.459383875131607,0.0819987505674362,0.6304835677146912,0.0,0.0,3.0,14.0,0.0,1.0,0.0,0.1693450808525085,-4.944022178649902
OECSVVMHPCMURK-UHFFFAOYSA-N,OECSVVMHPCMURK,CCN(CC)CCNC(=S)Nc1ccc(F)cc1,geom_drugs,True,batch7,-4.41317892074585,0.3081487417221069,0.3485937416553497,1.7195898294448853,3.276993989944458,0.9144086241722108,1.0,1.0,0.7777777910232544,0.0,2.1558401584625244,0.0,0.0798121988773346,1.7517989873886108,0.9276490211486816,0.1348277330398559,1.0,1.0,0.5676279664039612,9.0,21.0,3.0,3.0,0.0,0.1775624006986618,-4.41317892074585
OEINIJGVIZMVDW-UHFFFAOYSA-N,OEINIJGVIZMVDW,CCN1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1,geom_drugs,True,batch7,-4.51209020614624,0.3123529255390167,4.126364707946777,4.269160270690918,0.9693399667739868,1.2781648635864258,1.0,1.0,0.5,0.0,2.1527256965637207,0.0,0.1385458707809448,2.7879793643951416,0.642680287361145,0.1445523500442505,1.0,0.0,0.0,12.0,26.0,2.0,1.0,0.0,0.0949520021677017,-4.51209020614624
OEIQCWWCUVZCJZ-WIFMTJFVSA-N,OEIQCWWCUVZCJZ,C/C=C/C=[N+](\[O-])C(C)/C(=N/O)c1ccc(F)cc1,geom_drugs,True,batch7,-5.921121120452881,0.3807275593280792,2.1878902912139893,2.0131351947784424,2.7559311389923096,0.8317705988883972,1.0,0.9711086750030518,0.7777777910232544,1.0,1.6145840883255005,0.0,0.1780211180448532,2.906156063079834,0.9141895771026612,0.1819056719541549,0.6268973350524902,1.0,0.8775145411491394,8.0,19.0,4.0,2.0,0.0,0.218037337064743,-5.921121120452881
OELDGZVOZGQIIC-OLZOCXBDSA-N,OELDGZVOZGQIIC,O=C(Nc1cccc(Cl)c1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,geom_drugs,True,batch7,-4.543488502502441,0.2024667114019394,5.508227825164795,6.545549392700195,1.8306207656860352,1.0621075630187988,0.795104444026947,0.7076653242111206,0.375,0.0,2.2256784439086914,0.0,0.004338436294347,5.737207889556885,0.2374380975961685,0.0433808043599128,0.660437285900116,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1408393830060959,-4.543488502502441
OEMPUCUGTKNMHO-UHFFFAOYSA-N,OEMPUCUGTKNMHO,Fc1ccc(CN2CCN(c3ncccn3)CC2)cc1,geom_drugs,True,batch7,-5.761347770690918,0.3261841833591461,2.82792067527771,3.4837231636047363,1.5775294303894043,0.8954838514328003,1.0,0.9751774072647096,0.6499999761581421,0.0,2.182570457458496,0.0,0.105444960296154,4.27684211730957,0.375212550163269,0.1409050673246383,0.7641454339027405,0.0,0.0,6.0,21.0,4.0,1.0,0.0,0.1200739964842796,-5.761347770690918
OEMYLNUKNZTSCI-UHFFFAOYSA-N,OEMYLNUKNZTSCI,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccc(F)cc1Cl,geom_drugs,True,batch7,-7.401935577392578,0.2551432847976684,1.5997174978256226,2.769826650619507,2.9142813682556152,1.0029820203781128,1.0,1.0,0.7727272510528564,1.0,1.9733887910842896,0.0,0.0216138884425163,2.770480155944824,0.0,0.045268215239048,0.5460222363471985,0.0,0.0,3.0,21.0,4.0,1.0,0.0,0.320236474275589,-7.401935577392578
OFDUPFAUANTZMB-UHFFFAOYSA-N,OFDUPFAUANTZMB,CC12CC3CC(C)(C1)CC(C(=O)Nc1nncs1)(C3)C2,geom_drugs,True,batch7,-4.597475051879883,0.2628566324710846,3.45266056060791,4.021529197692871,1.5839502811431885,0.9514265060424804,1.0,0.6719930768013,0.6000000238418579,0.0,2.3562512397766113,0.0,0.0,3.676381826400757,0.0,0.0,0.5572034120559692,0.0,0.0,2.0,13.0,4.0,1.0,0.0,0.1245937868952751,-4.597475051879883
OFDUTPNOLJAYKU-UHFFFAOYSA-O,OFDUTPNOLJAYKU,C[NH+](C)CC[n+]1ccc(C(=O)c2ccccc2)cc1,geom_drugs,True,batch7,-6.886035919189453,0.2755747139453888,1.6175554990768433,1.7312819957733154,2.6184794902801514,0.9201720356941224,1.0,1.0,0.7368420958518982,0.0,2.24484920501709,0.0,0.0112821692600846,6.3853678703308105,0.4912497699260711,0.1425746381282806,0.3981240093708038,0.0,0.0,9.0,22.0,2.0,1.0,0.0,0.1348664611577987,-6.886035919189453
OFRWEZYJGBFSQZ-UHFFFAOYSA-N,OFRWEZYJGBFSQZ,NS(=O)(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch7,-5.922391891479492,0.2361147105693817,3.9315454959869385,4.304014205932617,1.2493016719818115,0.8225376605987549,0.707965612411499,0.6464699506759644,0.5,1.0,1.8913534879684448,0.0,0.0057402518577873,1.510042428970337,0.4979427754878998,0.0117222908884286,1.0,1.0,0.7638412714004517,4.0,11.0,1.0,0.0,0.0599333345890045,0.2100535631179809,-5.922391891479492
OFWXPUJUKXZUFW-UHFFFAOYSA-N,OFWXPUJUKXZUFW,Cc1ccc(O)c(C(CC(=O)N2CCCC2)c2ccccc2)c1,geom_drugs,True,batch7,-5.190084934234619,0.2153863608837127,4.267510414123535,4.841147422790527,1.5631680488586426,1.0860501527786257,0.8973469734191895,0.8973469734191895,0.3913043439388275,1.0,1.7932971715927124,0.0,0.0,3.487731456756592,0.7485471367835999,0.0,1.0,1.0,0.7264075875282288,5.0,18.0,0.0,1.0,0.0,0.1955966800451278,-5.190084934234619
OGCNRFYNQMRRHC-UHFFFAOYSA-N,OGCNRFYNQMRRHC,CC(C)NC(=O)CSc1nc(-c2ccccc2)cs1,geom_drugs,True,batch7,-5.077280521392822,0.2682204246520996,0.9773183465003968,2.425480842590332,3.422635078430176,0.9283440709114076,1.0,0.7198113203048706,0.6842105388641357,0.0,2.2651095390319824,0.0,0.0,1.979010820388794,0.6398184895515442,0.0,1.0,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1515554934740066,-5.077280521392822
OGGKZPDYUMKHMX-UHFFFAOYSA-N,OGGKZPDYUMKHMX,COC(=O)Cc1csc(Nc2ccccc2Cl)n1,geom_drugs,True,batch7,-5.342897415161133,0.3212012946605682,0.6433126926422119,2.317258358001709,2.863642692565918,0.8289892673492432,1.0,0.85518878698349,0.8333333134651184,1.0,2.094581127166748,0.0,0.041849136352539,2.777863025665283,0.6456565856933594,0.0437556654214859,0.5359736680984497,0.0,0.0,9.0,14.0,4.0,2.0,0.0,0.1891454607248306,-5.342897415161133
OGWLGDJMTQWHFG-UHFFFAOYSA-N,OGWLGDJMTQWHFG,O=Nc1c(O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12,geom_drugs,True,batch7,-6.091432094573975,0.2560852766036987,3.663691997528076,4.942473888397217,2.514806032180786,0.9271971583366394,0.9852064847946168,0.923710823059082,0.52173912525177,1.0,1.5794256925582886,0.0,0.0027916831895709,0.842477023601532,0.8752626776695251,0.0112023474648594,1.0,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.1478389948606491,-6.091432094573975
OHLODROAHJYBAE-UHFFFAOYSA-N,OHLODROAHJYBAE,O=C(NCc1cccnc1)C1CC2c3ccccc3C1c1ccccc12,geom_drugs,True,batch7,-5.566176414489746,0.250344306230545,3.9773082733154297,4.792497158050537,1.6719815731048584,1.135168433189392,1.0,0.7976417541503906,0.4230769276618957,0.0,2.1384687423706055,0.0,0.0,3.8975465297698975,0.2963397204875946,0.0,0.1947204172611236,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1485697031021118,-5.566176414489746
OHLXUHVTXOXTNX-UHFFFAOYSA-N,OHLXUHVTXOXTNX,CC(=O)c1cc(-c2ccccc2)[nH]c1N1CCOCC1,geom_drugs,True,batch7,-5.9197821617126465,0.2578795850276947,3.7518701553344727,3.767028570175171,1.0998810529708862,0.9129175543785096,0.9807174205780028,0.8932783007621765,0.550000011920929,1.0,2.028210401535034,0.0,0.0,2.4266436100006104,0.7841172218322754,0.0,1.0,0.0,0.0,6.0,16.0,1.0,3.0,0.0,0.136319562792778,-5.9197821617126465
OHSCKUZLJMLENR-UHFFFAOYSA-N,OHSCKUZLJMLENR,Cc1ccsc1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,geom_drugs,True,batch7,-4.595093250274658,0.266661673784256,4.06567907333374,4.567285537719727,1.581814885139465,0.8992401361465454,0.9572774171829224,0.8454599976539612,0.550000011920929,0.0,2.156226873397827,0.0,0.0,4.817420482635498,0.4234446883201599,0.0,1.0,0.0,0.0,2.0,16.0,2.0,2.0,0.1342500001192093,0.4152880609035492,-4.595093250274658
OHWFJVSKCHVELD-UHFFFAOYSA-O,OHWFJVSKCHVELD,CCC(CO)[NH2+]Cc1ccccc1OC(C)C,geom_drugs,True,batch7,-5.092827320098877,0.2541396915912628,3.634328365325928,4.424468994140625,1.6759573221206665,0.8913261890411377,0.9150460958480836,0.7716982960700989,0.5882353186607361,1.0,1.822592854499817,0.0,0.0112073989585042,5.580094814300537,0.1556530445814132,0.0923821702599525,0.7029450535774231,0.0,0.0,5.0,15.0,2.0,2.0,0.0,0.1764343678951263,-5.092827320098877
OHYOOSKAUKKIGT-OQLLNIDSSA-N,OHYOOSKAUKKIGT,N#CCCn1cc(/C=N/O)c(-c2ccccc2)n1,geom_drugs,True,batch7,-5.6672139167785645,0.3092006146907806,3.589671850204468,4.105657577514648,1.727588772773743,0.793892502784729,0.8810122013092041,0.8195165395736694,0.5555555820465088,1.0,2.0306429862976074,0.0,0.0271330252289772,5.793368339538574,0.3940988779067993,0.1457862257957458,1.0,0.0,0.0,2.0,15.0,1.0,1.0,0.0473333336412906,0.2184384167194366,-5.6672139167785645
OIDKJTLHLDHPNV-UHFFFAOYSA-N,OIDKJTLHLDHPNV,O=C(Cc1ccccc1)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch7,-6.024490833282471,0.2550998628139496,0.7969512939453125,1.171075463294983,3.0042130947113037,1.0063369274139404,1.0,1.0,0.9545454382896424,0.0,2.1355769634246826,0.0,0.0,2.0275533199310303,0.356797844171524,0.0,0.634807825088501,0.0,0.0,11.0,31.0,4.0,3.0,0.0,0.4342148303985595,-6.024490833282471
OIFRAPNOHIHPIL-UHFFFAOYSA-N,OIFRAPNOHIHPIL,CCCN1CCC(NC(=S)Nc2cccc(Cl)c2Cl)CC1,geom_drugs,True,batch7,-5.179730415344238,0.2792108654975891,1.1021349430084229,2.421764850616455,3.265507221221924,1.0830681324005127,1.0,0.949233889579773,0.6190476417541504,0.0,2.350883722305298,0.0,0.0624258108437061,2.8614699840545654,0.2775176763534546,0.1284804344177246,1.0,0.0,0.0,8.0,20.0,3.0,3.0,0.0,0.1653325706720352,-5.179730415344238
OINYXDBAKPLGCJ-SAPNQHFASA-N,OINYXDBAKPLGCJ,CC1CCC/C(=N\NC(=S)NCc2ccccc2)C1,geom_drugs,True,batch7,-5.24415397644043,0.2526791393756866,3.3397557735443115,4.333380222320557,1.9044731855392456,0.952315390110016,1.0,0.927359104156494,0.5789473652839661,1.0,1.8520690202713013,0.0,0.0,3.859034299850464,0.0,0.0,0.4580916464328766,0.0,0.0,7.0,21.0,2.0,0.0,0.0,0.1258548498153686,-5.24415397644043
OIOIVQUTUSYVRX-UHFFFAOYSA-N,OIOIVQUTUSYVRX,CN(C)CCSc1nc(-c2ccccc2)nc2c1CCCC2,geom_drugs,True,batch7,-4.763865947723389,0.2489912807941436,3.930839538574219,4.658685684204102,1.7049012184143066,1.07684588432312,0.9903261065483092,0.86733478307724,0.5454545617103577,0.0,2.1394002437591553,0.0,0.0002925492299254,7.875961780548096,0.0,0.138404294848442,1.0,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.138873741030693,-4.763865947723389
OIQNKIBKSXWBGG-UHFFFAOYSA-N,OIQNKIBKSXWBGG,O=C(NCCSc1ccccc1)c1cccnc1,geom_drugs,True,batch7,-5.423259735107422,0.2934565246105194,3.3798694610595703,2.943664312362671,0.8791502118110657,0.8436702489852905,1.0,0.8973469734191895,0.6111111044883728,1.0,2.0549798011779785,0.0,0.0,4.920256614685059,0.4595315158367157,0.0,0.7113696932792664,0.0,0.0,8.0,17.0,1.0,1.0,0.0,0.1918266713619232,-5.423259735107422
OIRRSJPCKIXCNZ-UHFFFAOYSA-N,OIRRSJPCKIXCNZ,O=C(CNc1ccc(Cl)cc1)c1ccc(Br)cc1,geom_drugs,True,batch7,-6.012383937835693,0.2866016328334808,0.7828289270401001,1.5982544422149658,3.2250328063964844,0.85602867603302,1.0,1.0,0.7777777910232544,1.0,2.0595083236694336,0.0,0.0,2.3314990997314453,0.0,0.0,0.6967893242835999,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.1827616095542907,-6.012383937835693
OITQNBLXSYVVRW-UHFFFAOYSA-O,OITQNBLXSYVVRW,OCC[NH+](CCO)Cc1csc2ccccc12,geom_drugs,True,batch7,-6.563206672668457,0.3327584564685821,1.7544482946395874,1.1269530057907104,2.5533337593078613,0.8407168388366699,1.0,1.0,0.7647058963775635,1.0,2.0703999996185303,0.0,0.0835004597902298,1.8001419305801392,0.9421398639678956,0.1362856030464172,1.0,1.0,0.8508186936378479,11.0,20.0,1.0,3.0,0.0,0.5514753460884094,-6.563206672668457
OJBZYEBMQJFSKB-UHFFFAOYSA-N,OJBZYEBMQJFSKB,Cc1ccc(CNC(=O)c2ccccc2N)cc1,geom_drugs,True,batch7,-5.468578815460205,0.3111745715141296,2.1056599617004395,1.8250319957733152,2.666471004486084,0.8308817148208618,1.0,0.9970521926879884,0.6666666865348816,0.0,2.2019801139831543,0.0,0.0,2.267763376235962,0.6670330166816711,0.0,0.4985038042068481,1.0,0.7630413770675659,11.0,20.0,2.0,2.0,0.0,0.1735873520374298,-5.468578815460205
OJFSXZCBGQGRNV-INIZCTEOSA-O,OJFSXZCBGQGRNV,C[NH+](C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1,geom_drugs,True,batch7,-4.426469802856445,0.2394173145294189,3.8385977745056152,4.6318511962890625,1.7371076345443726,0.9801290035247804,0.9629845023155212,0.9070757627487184,0.550000011920929,1.0,1.863253474235535,0.0,0.001352215418592,7.150177001953125,0.0755447372794151,0.1337357461452484,0.9801082611083984,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1671764254570007,-4.426469802856445
OJTIRQUJELFWSO-UHFFFAOYSA-N,OJTIRQUJELFWSO,CC(C)NC(=O)CCn1c(=S)oc2ccccc21,geom_drugs,True,batch7,-6.433850288391113,0.2964042425155639,1.1852898597717283,1.835049033164978,3.088778018951416,0.8564014434814453,1.0,0.9970521926879884,0.8333333134651184,0.0,2.2416608333587646,0.0,0.0,1.1506266593933103,0.7735750079154968,0.0,1.0,0.0,0.0,4.0,20.0,4.0,2.0,0.0,0.3223530352115631,-6.433850288391113
OJUSJFHTKNRQGR-UHFFFAOYSA-N,OJUSJFHTKNRQGR,COc1ccc(C2CC(=O)N(c3ccccc3)C3=C2C(=O)CCC3)cc1,geom_drugs,True,batch7,-4.937371253967285,0.2344562858343124,4.407303333282471,3.1459810733795166,1.168067216873169,1.1525734663009644,0.9369208812713624,0.8195165395736694,0.4230769276618957,0.0,2.160971164703369,0.0,0.0,7.013368606567383,0.6214419007301331,0.0,0.4225733578205108,0.0,0.0,11.0,15.0,2.0,1.0,0.0,0.1798726320266723,-4.937371253967285
OKHGGCCWIVGKKR-UHFFFAOYSA-N,OKHGGCCWIVGKKR,Cc1cccc(C)c1NC1=NC(C)(C)N=C(N)N1,geom_drugs,True,batch7,-4.471584796905518,0.2936790287494659,2.978753089904785,2.2296905517578125,1.5123629570007324,0.8545376062393188,1.0,0.8973469734191895,0.6666666865348816,2.0,1.896953582763672,0.0,0.036182951182127,4.102683067321777,0.8432042598724365,0.0443581901490688,0.2549057304859161,1.0,0.999234139919281,10.0,18.0,3.0,2.0,0.1480000019073486,0.082783542573452,-4.471584796905518
OKHUCXYQTOVDHM-UHFFFAOYSA-N,OKHUCXYQTOVDHM,O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)N1CCCCC1,geom_drugs,True,batch7,-6.744817733764648,0.2407080829143524,3.2530858516693115,3.1002631187438965,1.233775973320007,1.103942632675171,1.0,1.0,0.6363636255264282,1.0,1.9284898042678833,0.0,0.0,4.242147922515869,0.352477490901947,0.0,1.0,0.0,0.0,16.0,29.0,2.0,2.0,0.0,0.1937925964593887,-6.744817733764648
OKMWXBPSNHWLAG-UHFFFAOYSA-N,OKMWXBPSNHWLAG,Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1C,geom_drugs,True,batch7,-5.884641170501709,0.2575888633728027,3.750598907470703,4.643460273742676,2.4749643802642822,0.930752694606781,1.0,0.8454599976539612,0.6190476417541504,1.0,2.0568718910217285,0.0,0.0,4.798468112945557,0.2681570649147033,0.0,0.7891803979873657,0.0,0.0,3.0,16.0,4.0,3.0,0.0,0.1477403938770294,-5.884641170501709
OKRJXIUTMOHKLC-UHFFFAOYSA-N,OKRJXIUTMOHKLC,Cc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(F)cc2F)cc1,geom_drugs,True,batch7,-5.552199840545654,0.2407089918851852,4.51892614364624,5.065110206604004,2.912496328353882,1.103885293006897,1.0,1.0,0.5,1.0,2.0211310386657715,0.0,0.0,7.355113983154297,0.1197724789381027,0.0,0.6535462737083435,0.0,0.0,3.0,20.0,1.0,2.0,0.0,0.1125397309660911,-5.552199840545654
OKSBSPYWSLOLSF-UHFFFAOYSA-N,OKSBSPYWSLOLSF,CCn1cc(Br)c(C(=O)Nc2ccc(Cl)cc2Cl)n1,geom_drugs,True,batch7,-5.982199668884277,0.2766094803810119,0.335896223783493,1.5206273794174194,3.4129953384399414,0.9012759923934937,1.0,1.0,0.8947368264198303,0.0,2.498083114624023,0.0,0.0,1.6984933614730835,0.3627420365810394,0.0,0.8026090264320374,0.0,0.0,2.0,15.0,4.0,1.0,0.0,0.1960319131612777,-5.982199668884277
OKXLPJUSQTXVTJ-UHFFFAOYSA-N,OKXLPJUSQTXVTJ,Cc1c(Cl)cccc1NC(=O)C1COc2ccccc2O1,geom_drugs,True,batch7,-6.223711967468262,0.2695775926113128,1.9299997091293335,3.3149545192718506,2.7495086193084717,0.9233835339546204,1.0,1.0,0.7142857313156128,0.0,2.4150822162628174,0.0,0.0,2.89320969581604,0.6046528220176697,0.0,0.8836801648139954,0.0,0.0,5.0,20.0,4.0,3.0,0.0,0.186126634478569,-6.223711967468262
OLAHHUKOUBFQPS-UHFFFAOYSA-N,OLAHHUKOUBFQPS,O=C(NNc1cccc(Cl)n1)Nc1ccccc1,geom_drugs,True,batch7,-5.475488662719727,0.3391454517841339,1.3856897354125977,2.7127432823181152,2.570033073425293,0.793892502784729,1.0,0.8932783007621765,0.8333333134651184,1.0,1.995061278343201,0.0,0.0275727696716785,1.8606958389282229,0.3594353199005127,0.0431750454008579,0.4761659502983093,0.0,0.0,2.0,16.0,5.0,1.0,0.1008333340287208,0.1327275484800338,-5.475488662719727
OLCYHHWTRAHHMI-UHFFFAOYSA-N,OLCYHHWTRAHHMI,Cc1ccc(NC(=S)N(Cc2ccco2)C(C)c2cccs2)c(Cl)c1,geom_drugs,True,batch7,-5.052896499633789,0.2500578165054321,3.1300997734069824,3.484518527984619,1.447360634803772,1.205562710762024,1.0,1.0,0.5600000023841858,0.0,2.221726894378662,0.0,0.0,3.5671982765197754,0.391699731349945,0.0,0.7257146239280701,0.0,0.0,6.0,18.0,2.0,3.0,0.0,0.2078272849321365,-5.052896499633789
OLEADCQARHXJFV-UHFFFAOYSA-N,OLEADCQARHXJFV,Cc1cc(C)c(NC(=O)NC2CCCCC2)c(C)c1,geom_drugs,True,batch7,-5.240607738494873,0.2717977464199066,1.563005805015564,2.616286039352417,3.122619390487671,0.9543225765228271,1.0,1.0,0.7368420958518982,0.0,2.1422412395477295,0.0,0.0211377888917922,3.058555841445923,0.0,0.0424875505268573,0.7279796600341797,0.0,0.0,10.0,22.0,3.0,0.0,0.0,0.1556396782398224,-5.240607738494873
OLFHRFQEFHWUDQ-UHFFFAOYSA-N,OLFHRFQEFHWUDQ,CC(=O)c1cccc(NC(=O)c2cnccn2)c1,geom_drugs,True,batch7,-4.929531574249268,0.3585349321365356,1.8735378980636597,3.349987268447876,2.455998182296753,0.7658494710922241,1.0,0.7935730814933777,0.7222222089767456,0.0,2.260453939437866,0.0,0.0,1.8245139122009275,0.1847533285617828,0.0,0.6441854238510132,0.0,0.0,1.0,14.0,4.0,0.0,0.1593333333730697,0.1331875920295715,-4.929531574249268
OLJQKWVTWYSZGV-UHFFFAOYSA-O,OLJQKWVTWYSZGV,CC1CCCN(C(=O)C2CC[NH+](CC3CC=CCC3)CC2)C1,geom_drugs,True,batch7,-6.354457855224609,0.2544187605381012,2.5567386150360107,2.9758758544921875,1.5391229391098022,1.1459498405456543,1.0,1.0,0.6818181872367859,0.0,2.2260115146636963,0.0,0.0092289317399263,5.9480299949646,0.022162502631545,0.1219251602888107,0.3719278872013092,0.0,0.0,11.0,32.0,3.0,1.0,0.0,0.1669584363698959,-6.354457855224609
OLSSJOVYNZYJIL-UHFFFAOYSA-N,OLSSJOVYNZYJIL,O=C(c1c(Cl)cccc1Cl)N1CCN(c2cccc3[nH]ccc23)CC1,geom_drugs,True,batch7,-4.543482780456543,0.2403890341520309,4.434878826141357,5.333646297454834,2.8304402828216553,1.1300071477890017,1.0,0.9711086750030518,0.4799999892711639,1.0,2.0948450565338135,0.0,0.0,7.983611583709717,0.0269961822777986,0.0,0.1459388881921768,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.7066783308982849,-4.543482780456543
OLXQIXDJQZRXNI-UHFFFAOYSA-O,OLXQIXDJQZRXNI,Fc1ccccc1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch7,-5.359063148498535,0.260703444480896,4.0546722412109375,4.245040416717529,1.4098066091537476,1.2566595077514648,1.0,1.0,0.5185185074806213,0.0,2.245236873626709,0.0,0.0237548034638166,5.144309043884277,0.0,0.122243657708168,0.291386216878891,0.0,0.0,11.0,23.0,2.0,1.0,0.0,0.0868173092603683,-5.359063148498535
OMEIYWCDRZIRGQ-UHFFFAOYSA-N,OMEIYWCDRZIRGQ,COc1ccccc1OP(C)(=O)Nc1ccccc1,geom_drugs,True,batch7,-5.159505844116211,0.2852775752544403,3.0491435527801514,3.570790529251098,1.935557842254639,0.8865089416503906,1.0,0.8714034557342529,0.7368420958518982,1.0,1.881429672241211,0.0,0.0289046093821525,3.6424002647399902,0.4450173676013946,0.030354069545865,0.8636988401412964,0.0,0.0,8.0,17.0,4.0,3.0,0.0,0.3441689312458038,-5.159505844116211
OMFKSOMTTDCEHA-UHFFFAOYSA-N,OMFKSOMTTDCEHA,Cc1ccc2nc(SCC(=O)NC3CC3)[nH]c2c1,geom_drugs,True,batch7,-5.792069435119629,0.2807793021202087,3.1059935092926025,2.0238852500915527,2.1269640922546387,0.840659499168396,0.9822487831115724,0.7457547783851624,0.6111111044883728,2.0,1.882740259170532,0.0,0.0,4.933661937713623,0.82163405418396,0.0,0.2812118232250213,2.0,1.4876174926757812,9.0,14.0,2.0,2.0,0.0,0.0975686684250831,-5.792069435119629
OMIAELUTBHIIHL-UHFFFAOYSA-N,OMIAELUTBHIIHL,O=C1COc2ccc(C(=O)c3ccccc3)cc2CN1,geom_drugs,True,batch7,-5.961179733276367,0.2881073951721191,1.9129482507705688,1.2525430917739868,2.627274990081787,0.8532186150550842,1.0,1.0,0.75,1.0,1.9999921321868896,0.0,0.0,4.193411350250244,0.2560944259166717,0.0,0.4551728665828705,0.0,0.0,3.0,18.0,4.0,2.0,0.0,0.1436084359884262,-5.961179733276367
OMMFNRHRJQFGAQ-UHFFFAOYSA-N,OMMFNRHRJQFGAQ,C=C(C)C(=O)Nc1cccnc1Oc1ccc(F)cc1F,geom_drugs,True,batch7,-5.660919666290283,0.2746030390262604,2.805265426635742,2.5130109786987305,3.2122955322265625,0.8809748888015747,1.0,0.9905512928962708,0.7142857313156128,1.0,1.981164574623108,0.0,0.0,5.901042938232422,0.4440504014492035,0.0,0.1365287452936172,0.0,0.0,3.0,16.0,2.0,2.0,0.0,0.1531941890716552,-5.660919666290283
OMMZACDGYVUWOP-UHFFFAOYSA-N,OMMZACDGYVUWOP,O=C(Nc1cc(=O)c2ccccc2o1)N1CCCCC1,geom_drugs,True,batch7,-5.5348429679870605,0.2957744002342224,2.7756145000457764,3.828895568847656,2.0044796466827393,0.8761003613471985,1.0,1.0,0.699999988079071,0.0,2.347360134124756,0.0,0.0200421549379825,2.69077467918396,0.0,0.0427689589560031,0.419417142868042,0.0,0.0,5.0,22.0,4.0,2.0,0.0340000018477439,0.1436734050512313,-5.5348429679870605
OMQJODFFDCQXCO-UHFFFAOYSA-N,OMQJODFFDCQXCO,CC(=O)c1c(C)[nH]c(C(=O)N2CCCCCC2)c1C,geom_drugs,True,batch7,-7.158635139465332,0.2576185166835785,2.006821870803833,3.294229745864868,2.4452242851257324,0.9306380152702332,1.0,1.0,0.8421052694320679,1.0,2.022819757461548,0.0,0.0,2.286351442337036,0.1113608106970787,0.0,0.3837789893150329,0.0,0.0,10.0,29.0,3.0,2.0,0.0,0.3047502636909485,-7.158635139465332
OMSYSYUXLMXYKQ-UHFFFAOYSA-N,OMSYSYUXLMXYKQ,Fc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1,geom_drugs,True,batch7,-5.965488433837891,0.3157052993774414,2.1802539825439453,1.8669453859329224,1.672141432762146,0.9819928407669068,1.0,1.0,0.6190476417541504,0.0,2.26212477684021,0.0,0.1286514103412628,3.5425150394439697,0.3120969235897064,0.1324805319309234,0.3332494795322418,0.0,0.0,7.0,25.0,2.0,2.0,0.0,0.1290141344070434,-5.965488433837891
OMUODCPOVFHATD-HWKANZROSA-N,OMUODCPOVFHATD,Cc1cnc(NC(=O)/C=C/c2ccc(Br)o2)s1,geom_drugs,True,batch7,-4.4839019775390625,0.3083101809024811,3.672738075256348,4.533697605133057,3.372311592102051,0.7867527008056641,0.8646905422210693,0.5722878575325012,0.5882353186607361,0.0,2.277500867843628,0.0,0.0,4.18690299987793,0.2688815295696258,0.0,0.4918681681156158,0.0,0.0,1.0,11.0,3.0,0.0,0.0,0.1250790953636169,-4.4839019775390625
OMVKJUORDWRZNK-UHFFFAOYSA-N,OMVKJUORDWRZNK,CCC(NC(=S)NC1CCCCC1)c1ccccc1,geom_drugs,True,batch7,-5.618547439575195,0.256752997636795,2.1160829067230225,3.4282286167144775,2.58445143699646,0.9904803037643432,1.0,1.0,0.6842105388641357,0.0,2.182531356811523,0.0,0.0,2.774470329284668,0.0,0.0,0.4744622409343719,0.0,0.0,9.0,22.0,2.0,2.0,0.0,0.1800120025873184,-5.618547439575195
ONDFYQDVUMAHPE-UHFFFAOYSA-N,ONDFYQDVUMAHPE,Cc1nn(-c2ccccc2)c2c1C(=O)NC(=O)C(C)(C)C2,geom_drugs,True,batch7,-4.784146785736084,0.2426663786172866,4.6780500411987305,3.7883942127227783,2.006798267364502,0.931412160396576,0.9409895539283752,0.7976417541503906,0.4761904776096344,1.0,1.8455103635787964,0.0,0.0,3.82094669342041,0.738994300365448,0.0,0.5974406599998474,0.0,0.0,6.0,16.0,2.0,0.0,0.0265999995172023,0.4096478819847107,-4.784146785736084
ONFYFKKDTOPZKH-UHFFFAOYSA-N,ONFYFKKDTOPZKH,O=C(Nc1nccs1)C(c1ccccc1)N1CCCC1,geom_drugs,True,batch7,-4.166036605834961,0.2396042793989181,4.492452144622803,4.238905906677246,0.4028878211975097,0.930207908153534,0.9150460958480836,0.7716982960700989,0.5,2.0,1.7913838624954224,0.0,0.0291390903294086,5.686155796051025,0.0,0.136636421084404,1.0,1.0,0.3868669271469116,5.0,15.0,2.0,0.0,0.0,0.0966117903590202,-4.166036605834961
ONGFBMSCOCTXCD-UHFFFAOYSA-O,ONGFBMSCOCTXCD,CC(C)c1ccc(NC(=S)[NH2+]c2ccc(OC(F)(F)F)cc2)cc1,geom_drugs,True,batch7,-4.639168739318848,0.24107526242733,3.962520122528076,4.795508861541748,1.597278714179993,1.0849318504333496,1.0,0.9970521926879884,0.5416666865348816,1.0,1.9680368900299072,0.0,9.631175856839036e-10,10.99602222442627,0.0300327148288488,0.0076487800106406,0.3983440697193146,0.0,0.0,10.0,20.0,2.0,2.0,0.0,0.2961138486862182,-4.639168739318848
ONLQSTQNNRDBGB-UHFFFAOYSA-N,ONLQSTQNNRDBGB,COc1cc2c(cc1OC)CN(C1CCC(C)CC1)CC2,geom_drugs,True,batch7,-6.227509498596191,0.273793488740921,0.44747194647789,2.0329675674438477,3.2879345417022705,1.047225832939148,1.0,1.0,0.761904776096344,0.0,2.319866180419922,0.0,0.0476563014090061,2.124112367630005,0.1532925963401794,0.127299889922142,0.3424462974071502,0.0,0.0,10.0,30.0,1.0,1.0,0.0,0.1937919706106186,-6.227509498596191
ONMIXKXTPKQWAZ-UHFFFAOYSA-N,ONMIXKXTPKQWAZ,CN(C)c1ccc(NC(=O)Oc2ccccc2)cc1,geom_drugs,True,batch7,-4.205453395843506,0.2991911470890045,2.183076858520508,3.2544748783111572,2.920149564743042,0.8651182651519775,1.0,0.8973469734191895,0.6842105388641357,0.0,2.1710774898529053,0.0,0.0161016751080751,4.369094371795654,0.0,0.0453207902610302,0.397972971200943,0.0,0.0,2.0,18.0,4.0,2.0,0.0,0.1724766045808792,-4.205453395843506
ONQQGOXKFMBLBR-UHFFFAOYSA-N,ONQQGOXKFMBLBR,S=c1nc(-c2ccccc2)n(CCCn2ccnc2)c2c1CCCC2,geom_drugs,True,batch7,-5.834567070007324,0.3361144661903381,2.3060922622680664,3.71720552444458,2.4249095916748047,1.1630967855453491,1.0,1.0,0.7200000286102295,0.0,2.217571258544922,0.0,0.1909785121679306,2.996685266494751,0.702389121055603,0.1929623633623123,0.5182594656944275,0.0,0.0,12.0,28.0,4.0,1.0,0.0,0.3783413469791412,-5.834567070007324
ONRQTXBXHBBJOG-UHFFFAOYSA-N,ONRQTXBXHBBJOG,N=c1ccn(Cc2ccc([N+](=O)[O-])cc2)cc1,geom_drugs,True,batch7,-6.230432033538818,0.4016616940498352,0.8422783613204956,1.30730402469635,3.0442934036254883,0.736774206161499,1.0,1.0,0.9411764740943908,0.0,2.3307275772094727,0.0,0.0437512323260307,5.534987449645996,0.7628020644187927,0.1709825694561004,0.5295174717903137,0.0,0.0,9.0,21.0,4.0,1.0,0.1589333266019821,0.117826260626316,-6.230432033538818
ONTIOBQBCMJYFN-UHFFFAOYSA-N,ONTIOBQBCMJYFN,CCCNC(=S)N1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch7,-5.674609184265137,0.2465179711580276,2.9605658054351807,4.009884357452393,2.6297757625579834,0.9925161004066468,1.0,1.0,0.6842105388641357,1.0,1.9270939826965332,0.0,0.0,6.487107753753662,0.1295483261346817,0.0,0.6325691342353821,0.0,0.0,1.0,27.0,1.0,0.0,0.0,0.1597504764795303,-5.674609184265137
ONTLHFHKQLGSNY-UHFFFAOYSA-N,ONTLHFHKQLGSNY,CCc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1,geom_drugs,True,batch7,-6.932497501373291,0.2788485586643219,2.439383029937744,3.5327775478363037,2.034475803375244,0.9755412340164183,1.0,1.0,0.761904776096344,1.0,2.028338670730591,0.0,0.0669780969619751,3.708322525024414,0.0450330413877964,0.1428951025009155,0.1373461484909057,0.0,0.0,8.0,24.0,4.0,2.0,0.0,0.1496440172195434,-6.932497501373291
OOAPZUSKZNTZKO-UHFFFAOYSA-O,OOAPZUSKZNTZKO,CC(C)c1cccc(OCCCC[NH+](C)C)c1,geom_drugs,True,batch7,-5.285857677459717,0.2871430516242981,0.987513542175293,1.5188860893249512,2.9453787803649902,0.9262795448303224,1.0,1.0,0.8235294222831726,0.0,2.3409698009490967,0.0,0.0408158339560031,5.436008453369141,0.6912238001823425,0.1424517631530761,0.4791807532310486,0.0,0.0,10.0,30.0,1.0,1.0,0.0,0.1639469265937805,-5.285857677459717
OOBSQOAYNWUUDX-AQTBWJFISA-N,OOBSQOAYNWUUDX,C/C(=N/NC(=O)Nc1ccccc1)c1ccc(C)cc1,geom_drugs,True,batch7,-5.606656551361084,0.2616272270679474,4.714663028717041,5.250580310821533,3.0844738483428955,0.9173907041549684,1.0,0.9232904314994812,0.5,1.0,1.799419641494751,0.0,0.000679179909639,6.929320335388184,0.0,0.043958019465208,0.2702615559101105,0.0,0.0,6.0,19.0,1.0,1.0,0.0,0.145823448896408,-5.606656551361084
OOHDSUOSEXGDDE-UHFFFAOYSA-N,OOHDSUOSEXGDDE,CC(NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2)c1ccncc1,geom_drugs,True,batch7,-5.667635440826416,0.2504913508892059,3.495673656463623,3.078261613845825,1.8434598445892336,1.1200000047683716,1.0,1.0,0.6521739363670349,0.0,2.1738154888153076,0.0,0.0,3.2225942611694336,0.6417633891105652,0.0,0.3293440639972687,0.0,0.0,17.0,32.0,2.0,1.0,0.0,0.3019397854804992,-5.667635440826416
OONCSHZYUWEPAC-UHFFFAOYSA-N,OONCSHZYUWEPAC,CC(=O)Nc1cc(NC(C)=O)c(CC(C)C)s1,geom_drugs,True,batch7,-5.354700088500977,0.2628309428691864,4.298875331878662,4.353808879852295,1.055268168449402,0.8523870706558228,0.937087893486023,0.8235852122306824,0.529411792755127,2.0,1.9647916555404663,0.0,0.0,5.883414268493652,0.5878103971481323,0.0,0.7327914237976074,0.0,0.0,7.0,17.0,0.0,2.0,0.0,0.1712919920682907,-5.354700088500977
OOVPPLWHQJVSSB-UHFFFAOYSA-N,OOVPPLWHQJVSSB,COc1ccccc1C(CC(N)=O)c1ccco1,geom_drugs,True,batch7,-4.611799716949463,0.2859671711921692,4.144628524780273,5.149799346923828,2.1869635581970215,0.8164300918579102,0.9013687372207642,0.8454599976539612,0.5555555820465088,1.0,1.7744041681289673,0.0,0.0,5.659432888031006,0.3172551989555359,0.0,0.5469268560409546,0.0,0.0,3.0,16.0,1.0,2.0,0.022749999538064,0.1252498626708984,-4.611799716949463
OOYKWFOYNSBOQN-UHFFFAOYSA-N,OOYKWFOYNSBOQN,CCN(CC)C(=S)Nc1ccc(OC(F)F)cc1,geom_drugs,True,batch7,-4.5390238761901855,0.2882987856864929,2.686220645904541,3.778347969055176,2.302868366241455,0.8586093187332153,0.9645008444786072,0.8211530447006226,0.6666666865348816,0.0,2.2526559829711914,0.0,0.0042826952412724,2.372809410095215,0.4032191634178161,0.0050816885195672,0.7750990390777588,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.2920826077461242,-4.5390238761901855
OPAYGNBUAOHBKM-UHFFFAOYSA-N,OPAYGNBUAOHBKM,CCOC(=O)C1=C(O)CSC1=Nc1cccc(Cl)c1,geom_drugs,True,batch7,-4.895572662353516,0.2592900693416595,3.7312300205230713,4.773573398590088,2.6222124099731445,0.8724300861358643,0.8826636672019958,0.7076653242111206,0.5263158082962036,0.0,2.436876058578491,0.0,0.0004155535134486,7.197353363037109,0.0,0.0451374351978302,0.5120784044265747,0.0,0.0,4.0,12.0,1.0,1.0,0.0,0.1999505460262298,-4.895572662353516
OPBDEUFGYQWQTE-UHFFFAOYSA-N,OPBDEUFGYQWQTE,O=C(c1ccccc1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1,geom_drugs,True,batch7,-6.961892604827881,0.2840726971626282,3.557137250900269,4.510133743286133,1.78409743309021,1.1418495178222656,1.0,1.0,0.625,0.0,2.4366369247436523,0.0,0.0750650241971015,2.941406488418579,0.6067997217178345,0.0763304829597473,1.0,0.0,0.0,9.0,34.0,1.0,1.0,0.0,0.1695270389318466,-6.961892604827881
OPBIMMOKSSEPPP-UHFFFAOYSA-N,OPBIMMOKSSEPPP,O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(F)cc1,geom_drugs,True,batch7,-4.898214340209961,0.2397493422031402,5.077001571655273,3.402047634124756,-1.095944881439209,1.081777811050415,0.9943947792053224,0.8714034557342529,0.4583333432674408,1.0,2.014755964279175,0.0,0.0,5.686550617218018,0.6830546855926514,0.0,0.6212326288223267,1.0,0.5445733070373535,8.0,17.0,2.0,1.0,0.0,0.1426457911729812,-4.898214340209961
OPHPDLOQUPTISP-UHFFFAOYSA-N,OPHPDLOQUPTISP,Cc1ccc(NCc2nnc3n2CCCCC3)cc1,geom_drugs,True,batch7,-6.134610652923584,0.2681221067905426,1.4691107273101809,2.995720386505127,2.855597496032715,0.8971182703971863,1.0,1.0,0.7894737124443054,1.0,2.006615400314331,0.0,0.0,2.1676018238067627,0.81963050365448,0.0,1.0,0.0,0.0,11.0,24.0,4.0,2.0,0.0,0.1173367276787757,-6.134610652923584
OPIOXTMHCOVXII-UHFFFAOYSA-N,OPIOXTMHCOVXII,CC1(C)CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=CC(=[N+]2CCCCC2)C1,geom_drugs,True,batch7,-4.380087852478027,0.250001311302185,5.846792697906494,6.308008193969727,3.0080208778381348,1.6244014501571655,1.0,1.0,0.3333333432674408,0.0,2.2566680908203125,0.0,2.923256943176966e-06,9.4518461227417,0.0,0.1024613603949546,0.4706088900566101,0.0,0.0,7.0,22.0,1.0,1.0,0.0,0.1854322850704193,-4.380087852478027
OPISPCAJTBAHNK-UHFFFAOYSA-N,OPISPCAJTBAHNK,CC(C)CCNC(=O)C1(c2cccs2)CCOCC1,geom_drugs,True,batch7,-3.9079973697662354,0.2484654188156128,3.120863437652588,3.680874109268189,1.5306687355041504,0.9772329926490784,1.0,1.0,0.6315789222717285,1.0,2.0777478218078613,0.0,0.0,3.83682632446289,0.280530035495758,0.0,0.3287176489830017,0.0,0.0,9.0,23.0,2.0,1.0,0.0,0.1749009042978286,-3.9079973697662354
OPODXYJNTLHMOZ-UHFFFAOYSA-N,OPODXYJNTLHMOZ,N#Cc1c(N)nc2c(c1-c1ccncc1)CCCCCC2,geom_drugs,True,batch7,-4.964385986328125,0.2527475953102112,3.994755506515503,4.716548442840576,1.9032796621322632,0.9519713521003724,1.0,1.0,0.5714285969734192,1.0,2.0676074028015137,0.0,0.0,7.3743062019348145,0.1633790880441665,0.0,0.3389966785907745,0.0,0.0,4.0,23.0,1.0,0.0,0.0649583339691162,0.3476259112358093,-4.964385986328125
OPVBJKGUTOFVLF-UHFFFAOYSA-O,OPVBJKGUTOFVLF,O=C(CC[NH+]1CCCCC1)Nc1cccc(Br)c1,geom_drugs,True,batch7,-5.175856590270996,0.3119019865989685,0.9475469589233398,1.2111053466796875,2.836569309234619,0.913777768611908,1.0,1.0,0.8333333134651184,0.0,2.280067443847656,0.0,0.0877157151699066,2.1463277339935303,0.7848584055900574,0.1157760024070739,1.0,0.0,0.0,11.0,21.0,3.0,2.0,0.0,0.1310401558876037,-5.175856590270996
OPWFJYYYXWLXQQ-UHFFFAOYSA-O,OPWFJYYYXWLXQQ,Cc1cc(OCCOCC[NH+](C)C)ccc1Cl,geom_drugs,True,batch7,-3.204448699951172,0.3204878270626068,0.2888648211956024,1.9459526538848877,3.281099557876587,0.8918709754943848,1.0,1.0,0.8235294222831726,0.0,2.330017566680908,0.0,0.089703194797039,4.539835453033447,0.6919767260551453,0.140512466430664,0.2538677752017975,0.0,0.0,8.0,25.0,3.0,3.0,0.0,0.2047032713890075,-3.204448699951172
OPYCQEAYDIBYAD-UHFFFAOYSA-N,OPYCQEAYDIBYAD,O=C(Nc1ccc(Cl)cc1)N1N=CCC1c1ccccc1,geom_drugs,True,batch7,-4.96089506149292,0.2784695625305176,2.0124869346618652,1.5926268100738523,3.005741596221924,0.9346523284912108,1.0,0.9808375239372252,0.7142857313156128,0.0,2.290316343307495,0.0,0.0263694431632757,1.792851448059082,0.4802115559577942,0.0432597510516643,0.4956793487071991,0.0,0.0,3.0,16.0,4.0,1.0,0.0,0.2291038334369659,-4.96089506149292
OQEDXZMUKVLOQD-UHFFFAOYSA-N,OQEDXZMUKVLOQD,Cc1csc(NC(=O)CSc2ccccc2F)n1,geom_drugs,True,batch7,-4.50450325012207,0.2863643765449524,3.261301040649414,4.340391635894775,2.1063389778137207,0.826896071434021,0.8906340003013611,0.598231315612793,0.5555555820465088,0.0,2.230858087539673,0.0,0.0,3.7461791038513184,0.4081433713436126,0.0,0.431906133890152,0.0,0.0,3.0,12.0,3.0,1.0,0.0,0.1480232179164886,-4.50450325012207
OQEGZDYYLYNVGM-UHFFFAOYSA-N,OQEGZDYYLYNVGM,Cc1nc2ccccn2c1P(=Nc1ccccc1)(N(C)C)N(C)C,geom_drugs,True,batch7,-4.265913486480713,0.2596429288387298,4.174044609069824,4.188401699066162,1.2319971323013306,1.155526876449585,1.0,0.8973469734191895,0.5,0.0,2.2529196739196777,0.0,0.0209616106003522,6.142305850982666,0.7187038064002991,0.1825425624847412,0.5523660778999329,0.0,0.0,3.0,18.0,2.0,0.0,0.0,0.1826003342866897,-4.265913486480713
OQFMVPSCMABSPP-UHFFFAOYSA-N,OQFMVPSCMABSPP,CCn1cc(CNC(=S)Nc2cccc(Cl)c2C)cn1,geom_drugs,True,batch7,-5.96309757232666,0.248855322599411,2.620007276535034,3.786079883575439,2.194852352142334,0.9745376110076904,1.0,0.8235852122306824,0.6499999761581421,1.0,2.0365641117095947,0.0,0.0,3.6882851123809814,0.0,0.0,0.3980528116226196,0.0,0.0,9.0,17.0,4.0,2.0,0.0,0.1339659839868545,-5.96309757232666
OQXDUDFMCOATCG-UHFFFAOYSA-N,OQXDUDFMCOATCG,Cc1ccc(C(NC(=O)N2CCOCC2)C(Cl)Cl)cc1F,geom_drugs,True,batch7,-5.476996898651123,0.2502771914005279,4.395915985107422,3.4615466594696045,2.4794845581054688,1.0015770196914673,1.0,1.0,0.523809552192688,1.0,1.8969955444335935,0.0,0.0104941362515091,5.555825233459473,0.5614307522773743,0.0420262776315212,0.0883661210536956,0.0,0.0,7.0,19.0,0.0,2.0,0.0,0.1601012349128723,-5.476996898651123
OQZWQRPXJMEFIK-UHFFFAOYSA-N,OQZWQRPXJMEFIK,Cc1cc(C)c2oc(C(=O)N3CCN(C)CC3)cc(=O)c2c1,geom_drugs,True,batch7,-4.518424034118652,0.2838543057441711,3.0924935340881348,1.848244071006775,1.5758006572723389,1.0030680894851685,1.0,1.0,0.7272727489471436,0.0,2.188208818435669,0.0,0.063212439417839,3.628682851791382,0.0,0.1323686093091964,0.3563833832740783,0.0,0.0,10.0,23.0,5.0,3.0,0.0,0.3047403395175934,-4.518424034118652
ORBYPCMNAWNBFI-UHFFFAOYSA-N,ORBYPCMNAWNBFI,COc1ccc(CCNC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch7,-5.827144145965576,0.2516559362411499,1.1949952840805054,2.477836847305298,2.9825289249420166,0.957648754119873,1.0,0.9711086750030518,0.699999988079071,1.0,2.018122911453247,0.0,0.0,3.2367494106292725,0.0,0.0,0.4201788008213043,0.0,0.0,8.0,19.0,3.0,2.0,0.0,0.2957174777984619,-5.827144145965576
ORCZUSJAUMEDKL-UHFFFAOYSA-N,ORCZUSJAUMEDKL,CCn1ncc(Br)c1C(=O)NC1CCCCCCC1,geom_drugs,True,batch7,-5.476333141326904,0.2492076605558395,3.433908462524414,4.047760963439941,1.8465735912323,0.9721863865852356,1.0,1.0,0.5789473652839661,1.0,1.910575032234192,0.0,0.0,4.816378593444824,0.2684270143508911,0.0,0.4319866001605987,0.0,0.0,15.0,24.0,2.0,1.0,0.0,0.1633361876010894,-5.476333141326904
ORZUIMGMXAQGPX-UHFFFAOYSA-N,ORZUIMGMXAQGPX,OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2,geom_drugs,True,batch7,-5.546046257019043,0.3166396021842956,4.547251224517822,4.656931400299072,0.7159263491630554,1.2584372758865356,1.0,1.0,0.4285714328289032,0.0,2.250462532043457,0.0,0.1480589359998703,3.042585849761963,0.6953767538070679,0.148978978395462,1.0,0.0,0.0,2.0,20.0,1.0,3.0,0.0,0.1438960433006286,-5.546046257019043
OSBXCVRRQPHWLF-UHFFFAOYSA-N,OSBXCVRRQPHWLF,Cc1ccc(-c2csc(N3C(=N)SCC3=O)n2)cc1,geom_drugs,True,batch7,-5.6956706047058105,0.3023351430892944,2.8401622772216797,3.887982130050659,2.4101719856262207,0.8456200957298279,1.0,0.6201061010360718,0.6842105388641357,0.0,2.268224000930786,0.0,0.0,1.7986576557159424,0.4111011624336242,0.0,0.7489725947380066,0.0,0.0,3.0,11.0,4.0,0.0,0.0,0.1448624432086944,-5.6956706047058105
OSEOOXCLAYRSPE-CXUHLZMHSA-N,OSEOOXCLAYRSPE,O=C(N/N=C/c1ccccn1)c1ccc(Cl)cc1,geom_drugs,True,batch7,-5.534860134124756,0.2848568856716156,4.46222448348999,4.846227645874023,1.8842235803604128,0.7959569692611694,0.8386269807815552,0.5722878575325012,0.5555555820465088,1.0,2.0642755031585693,0.0,0.0,5.267422676086426,0.4210605323314667,0.0,0.8200383186340332,0.0,0.0,5.0,11.0,4.0,0.0,0.0,0.1425412446260452,-5.534860134124756
OSRDAUXHEFGIJA-UHFFFAOYSA-N,OSRDAUXHEFGIJA,CC(C)NC(=O)N(Cc1ccccc1)Cc1cccs1,geom_drugs,True,batch7,-4.761172771453857,0.2652567923069,2.814091205596924,3.89980411529541,2.173347234725952,0.9812473058700562,1.0,1.0,0.699999988079071,0.0,2.210991621017456,0.0,0.0163226760923862,4.267193794250488,0.1892482191324234,0.0433986335992813,1.0,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.373381108045578,-4.761172771453857
OSSFNMSVBXSKHU-UHFFFAOYSA-N,OSSFNMSVBXSKHU,O=C(CSc1c[nH]c2ccccc12)N1CCOCC1,geom_drugs,True,batch7,-6.761606693267822,0.2753773629665375,0.5451664924621582,1.3603910207748413,3.354759931564331,0.8791971206665039,1.0,1.0,0.7894737124443054,1.0,1.973138689994812,0.0,0.0,2.9451775550842285,0.0,0.0,0.5975226759910583,0.0,0.0,2.0,20.0,3.0,3.0,0.0,0.1242709830403328,-6.761606693267822
OSTCUPUZPHLOBB-UHFFFAOYSA-N,OSTCUPUZPHLOBB,CC(NC(=O)c1ccc(Br)o1)C1CC2CCC1C2,geom_drugs,True,batch7,-5.5881805419921875,0.2726491391658783,3.1946310997009277,4.457536697387695,2.0476479530334473,0.8855913877487183,1.0,1.0,0.6666666865348816,1.0,1.9819977283477783,0.0,0.0,4.882664680480957,0.2724919617176056,0.0,0.4774323105812073,0.0,0.0,4.0,25.0,2.0,1.0,0.0,0.1802473962306976,-5.5881805419921875
OTDBPRXVZHDTAF-UHFFFAOYSA-N,OTDBPRXVZHDTAF,Fc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1,geom_drugs,True,batch7,-6.055382251739502,0.3124648630619049,2.0395925045013428,3.082974672317505,1.8550657033920288,0.9821075201034546,1.0,1.0,0.7142857313156128,0.0,2.1977527141571045,0.0,0.1214841678738594,2.639197587966919,0.7326129674911499,0.1314213722944259,1.0,0.0,0.0,6.0,27.0,2.0,2.0,0.0,0.1539710462093353,-6.055382251739502
OTEPVQPPCDUJOL-UHFFFAOYSA-N,OTEPVQPPCDUJOL,O=C(NC1CCCCC1)N(C1=NCCCCC1)c1ccc(Br)cc1,geom_drugs,True,batch7,-3.712920665740967,0.2539440989494324,4.7786383628845215,4.202827453613281,0.1345130801200866,1.1878422498703003,1.0,0.9224947094917296,0.5,1.0,1.947360634803772,0.0,0.0307813771069049,4.885777473449707,0.5379230976104736,0.0626379549503326,0.8176766633987427,1.0,0.4012570977210998,7.0,15.0,2.0,1.0,0.0,0.3695677518844604,-3.712920665740967
OTKVTVUCHQOLLI-UHFFFAOYSA-N,OTKVTVUCHQOLLI,O=C(NC1CCCCCC1)c1cccnc1Sc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.068584442138672,0.2402106523513794,4.014912128448486,5.030120849609375,2.0586750507354736,1.1554408073425293,1.0,1.0,0.4583333432674408,1.0,2.0702481269836426,0.0,0.0,4.054286003112793,0.3935676217079162,0.0,0.3770760297775268,0.0,0.0,10.0,22.0,2.0,1.0,0.0,0.1408790796995163,-5.068584442138672
OTOWJCODQDRSDX-UHFFFAOYSA-N,OTOWJCODQDRSDX,Cc1ccccc1NC(=S)N(Cc1ccco1)C(C)c1cccs1,geom_drugs,True,batch7,-4.985082149505615,0.2502525448799133,3.6057629585266113,4.032851219177246,1.319502830505371,1.1480430364608765,1.0,0.9711086750030518,0.5416666865348816,0.0,2.1679117679595947,0.0,0.0,4.2341694831848145,0.0,0.0,0.8316484689712524,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.2418357580900192,-4.985082149505615
OTPAPTCLOVFKSV-UHFFFAOYSA-N,OTPAPTCLOVFKSV,CN=C(c1ccc([N+](=O)[O-])cc1)N1CCCCC1,geom_drugs,True,batch7,-5.415526390075684,0.3239758014678955,4.0345563888549805,4.3653340339660645,1.057266354560852,0.8373046517372131,1.0,0.8754721879959106,0.5555555820465088,0.0,2.2335445880889893,0.0,0.0372347570955753,4.722307205200195,0.0,0.1329196393489837,0.3697791993618011,0.0,0.0,3.0,19.0,2.0,0.0,0.0,0.1303688287734985,-5.415526390075684
OUERQWUIBCAUMO-UHFFFAOYSA-O,OUERQWUIBCAUMO,CN=C1c2cc3cc(OC)ccc3n2CC[NH+]1Cc1ccccc1,geom_drugs,True,batch7,-5.853021621704102,0.2914916574954986,4.60114049911499,5.648566722869873,2.80369234085083,1.0917562246322632,1.0,0.8973469734191895,0.4583333432674408,0.0,2.352425336837769,0.0,0.0901431739330291,4.368207931518555,0.4501489698886871,0.1267956495285034,0.917524755001068,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.1977802664041519,-5.853021621704102
OUNDRBNLLZHRHW-UHFFFAOYSA-N,OUNDRBNLLZHRHW,Cc1cccc(C)c1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1,geom_drugs,True,batch7,-5.60790491104126,0.277531236410141,4.230978488922119,2.7376420497894287,1.0414212942123413,1.1921147108078003,1.0,1.0,0.5600000023841858,1.0,2.0101263523101807,0.0,0.0832190290093422,1.732504963874817,0.9121263027191162,0.142574056982994,1.0,1.0,0.9947810173034668,12.0,22.0,2.0,3.0,0.0,0.1635694950819015,-5.60790491104126
OUPPKOKRGBCBHM-UHFFFAOYSA-N,OUPPKOKRGBCBHM,Cc1ccc(C(CC(=O)N2CCCC2)c2ccccc2)c(O)c1,geom_drugs,True,batch7,-5.162034511566162,0.251230776309967,3.945672035217285,4.626165390014648,1.8849401473999023,1.078623652458191,1.0,1.0,0.5652173757553101,0.0,2.178556442260742,0.0,0.0,4.35642147064209,0.2483833730220794,0.0,0.9272427558898926,0.0,0.0,6.0,22.0,1.0,1.0,0.0,0.1429730057716369,-5.162034511566162
OVDSCCOHEKDPTB-UHFFFAOYSA-N,OVDSCCOHEKDPTB,CCCNC(=O)NC(=O)c1cnccc1C(F)(F)F,geom_drugs,True,batch7,-5.685471534729004,0.3133435249328613,2.565791130065918,3.85296630859375,2.966498613357544,0.8029534220695496,0.9510186314582824,0.7461751699447632,0.6842105388641357,1.0,1.834951400756836,0.0,0.0122497351840138,3.9158260822296143,0.0,0.0278477799147367,0.635197639465332,0.0,0.0,6.0,12.0,3.0,0.0,0.1108999997377395,0.2469652444124221,-5.685471534729004
OVXBSEPXRKWKFP-UHFFFAOYSA-N,OVXBSEPXRKWKFP,CCOc1cccc(CNCc2ccncc2)c1,geom_drugs,True,batch7,-5.382567882537842,0.3534401953220367,2.722094774246216,2.257824420928955,2.897580862045288,0.8592114448547363,1.0,0.949233889579773,0.6111111044883728,1.0,1.9298057556152344,0.0,0.1522361189126968,3.2199835777282715,0.7921265959739685,0.1522513180971145,0.6718274354934692,1.0,0.9998449087142944,8.0,20.0,2.0,2.0,0.0,0.1154942363500595,-5.382567882537842
OVXOOHFWTAEGEE-UHFFFAOYSA-N,OVXOOHFWTAEGEE,O=C(Nc1ccncc1)c1ccccc1[N+](=O)[O-],geom_drugs,True,batch7,-4.407591819763184,0.3699612319469452,2.7156834602355957,2.3262133598327637,2.3088536262512207,0.7376057505607605,0.9546200037002563,0.6938678622245789,0.6666666865348816,0.0,2.347734212875366,0.0,0.0,4.335299015045166,0.5552948713302612,0.0,0.3397108316421509,0.0,0.0,3.0,12.0,4.0,1.0,0.2792222201824188,0.6842578649520874,-4.407591819763184
OWAJSLBZUYSTCE-UHFFFAOYSA-N,OWAJSLBZUYSTCE,CCCC(=O)Nc1sc2c(c1C#N)CCCCC2,geom_drugs,True,batch7,-5.460212230682373,0.2738653123378753,2.6212174892425537,3.3874573707580566,1.7091163396835327,0.8826953172683716,1.0,1.0,0.7222222089767456,1.0,1.935027003288269,0.0,0.0,5.006068229675293,0.436225563287735,0.0,0.7280164361000061,0.0,0.0,12.0,21.0,1.0,1.0,0.0,0.2689157724380493,-5.460212230682373
OWAOBOUTHKZWMJ-UHFFFAOYSA-N,OWAOBOUTHKZWMJ,CCc1nc2ccccc2c(C(=O)Nc2ccc(C)cc2)c1C,geom_drugs,True,batch7,-5.178297996520996,0.2275412380695343,4.321559429168701,5.352108001708984,2.803590774536133,1.0484014749526978,0.9409895539283752,0.7976417541503906,0.4347825944423675,1.0,2.0579795837402344,0.0,0.0,4.973810195922852,0.1694095432758331,0.0,0.6230756640434265,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.1419842094182968,-5.178297996520996
OWCCYVMURPDSMJ-UHFFFAOYSA-N,OWCCYVMURPDSMJ,CCNC(=O)NC(=O)CN(C)c1ccccc1,geom_drugs,True,batch7,-5.636370658874512,0.3313889503479004,1.1794451475143433,2.633186101913452,2.5910274982452393,0.8090896010398865,1.0,0.9970521926879884,0.8235294222831726,1.0,1.9577035903930664,0.0,0.0348613560199737,4.109152793884277,0.5037161111831665,0.0428634136915206,0.5275447368621826,0.0,0.0,2.0,20.0,4.0,2.0,0.019200000911951,0.1526094377040863,-5.636370658874512
OWHICFWNCJNOSZ-UHFFFAOYSA-N,OWHICFWNCJNOSZ,CC(C)CNC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,geom_drugs,True,batch7,-4.538180351257324,0.2604675889015198,3.6968681812286377,4.962944030761719,2.4977009296417236,0.9643871188163756,1.0,0.927359104156494,0.5714285969734192,0.0,2.298910617828369,0.0,1.3642646990774663e-05,8.134598731994629,0.0,0.0120150232687592,0.1126571595668792,0.0,0.0,7.0,21.0,4.0,1.0,0.0,0.1403141617774963,-4.538180351257324
OWHLVGWUIZEPTI-UHFFFAOYSA-N,OWHLVGWUIZEPTI,CC(=O)N(Cc1cc(=O)[nH]c2ccccc12)c1ccc(C)cc1,geom_drugs,True,batch7,-5.17179012298584,0.2074625343084335,5.298709869384766,5.274780750274658,1.0577017068862915,1.0237993001937866,0.8550686836242676,0.7676295638084412,0.4347825944423675,1.0,1.736222743988037,0.0,0.0,5.008401393890381,0.4040997624397278,0.0,0.6353020071983337,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.2281061857938766,-5.17179012298584
OWILERJAJPTVIK-UHFFFAOYSA-N,OWILERJAJPTVIK,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N1CCCCC1,geom_drugs,True,batch7,-6.42696475982666,0.2464678287506103,4.0675506591796875,5.148794174194336,1.7946046590805054,0.9581648707389832,0.9211735129356384,0.833734393119812,0.5454545617103577,0.0,2.2651422023773193,0.0,0.0102529618889093,4.541258811950684,0.2613589763641357,0.0321514531970024,0.7389273643493652,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.1797148585319519,-6.42696475982666
OWIQBTYOKMMGRE-UHFFFAOYSA-N,OWIQBTYOKMMGRE,CC1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,geom_drugs,True,batch7,-5.141762733459473,0.2486626803874969,2.9774320125579834,4.047249794006348,2.7128539085388184,0.975856602191925,1.0,0.873039960861206,0.6000000238418579,1.0,2.0820987224578857,0.0,0.0,2.06445837020874,0.6264935731887817,0.0,0.7023916840553284,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.259634256362915,-5.141762733459473
OWNOLRYIEBCRLL-UHFFFAOYSA-N,OWNOLRYIEBCRLL,O=C(CCCc1ccccc1)NCc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.410760402679443,0.2502208650112152,2.044945001602173,3.3557167053222656,2.803372383117676,0.9658207893371582,1.0,1.0,0.75,1.0,2.065056085586548,0.0,0.0,2.8541619777679443,0.6203492283821106,0.0,0.7071452736854553,0.0,0.0,10.0,26.0,2.0,1.0,0.0,0.1971886605024337,-5.410760402679443
OWUNNZFRDBIQGN-UHFFFAOYSA-N,OWUNNZFRDBIQGN,CC(C)(O)c1[nH]c2ccc(C(F)(F)F)cc2c1C(C)(C)O,geom_drugs,True,batch7,-6.237790107727051,0.2487419545650482,3.255584716796875,4.141904830932617,1.9205005168914795,0.9372043013572692,0.9551942944526672,0.8936986327171326,0.6190476417541504,1.0,1.5863415002822876,0.0,0.0088017303496599,2.2956783771514893,0.1018716990947723,0.0107983974739909,1.0,1.0,0.6817393898963928,6.0,15.0,1.0,1.0,0.0,0.1460482031106948,-6.237790107727051
OXJKQVHSPFERIM-UHFFFAOYSA-N,OXJKQVHSPFERIM,O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1,geom_drugs,True,batch7,-5.549117088317871,0.2974282801151275,2.9021799564361572,1.9042854309082031,2.0244507789611816,0.9941505193710328,1.0,1.0,0.6190476417541504,0.0,2.1242754459381104,0.0,0.0913197770714759,4.214328289031982,0.4568278193473816,0.1181060299277305,0.4270694851875305,0.0,0.0,10.0,23.0,1.0,2.0,0.0,0.2866227030754089,-5.549117088317871
OXQGNPBXSOKJHD-UHFFFAOYSA-N,OXQGNPBXSOKJHD,CCCCNC(=O)n1c(=O)oc2ccc(Cl)cc21,geom_drugs,True,batch7,-5.54600191116333,0.332637220621109,0.9965060353279114,2.40733003616333,3.049743175506592,0.8106953501701355,1.0,1.0,0.9444444179534912,0.0,2.1584877967834473,0.0,0.0179141722619533,2.292947292327881,0.0,0.0440103784203529,0.4368715584278106,0.0,0.0,7.0,23.0,5.0,2.0,0.0706666633486747,0.3421919643878937,-5.54600191116333
OYAIOEGGXVRZCJ-UHFFFAOYSA-N,OYAIOEGGXVRZCJ,CC(C)c1cccc(C(C)C)c1OCCn1ccnc1,geom_drugs,True,batch7,-5.115374565124512,0.3316977322101593,2.017075538635254,3.333427906036377,2.419631242752075,1.0016343593597412,1.0,1.0,0.8500000238418579,1.0,2.0818896293640137,0.0,0.1914412975311279,3.366750478744507,0.38350510597229,0.1927767246961593,0.0718514844775199,0.0,0.0,9.0,30.0,3.0,1.0,0.0,0.3455168306827545,-5.115374565124512
OYLSZZXANQQALN-UHFFFAOYSA-N,OYLSZZXANQQALN,O=C(Nc1ccccc1F)c1c[nH]c(=O)[nH]c1=O,geom_drugs,True,batch7,-6.144297122955322,0.4160535335540771,0.3448294401168823,1.8536159992218015,3.2194125652313232,0.7107096910476685,1.0,0.9398804306983948,1.0,0.0,2.2706217765808105,0.0,0.030531084164977,4.361509799957275,0.4505200982093811,0.0427778996527195,0.7368568181991577,0.0,0.0,3.0,15.0,6.0,2.0,0.5803333520889282,0.1017780005931854,-6.144297122955322
OYOYLYHDRHUYES-UHFFFAOYSA-N,OYOYLYHDRHUYES,CCc1c(C(=O)OCc2ccccc2)[nH]c(C)c1C,geom_drugs,True,batch7,-6.345149517059326,0.2777045965194702,0.2087879776954651,1.8188281059265137,3.3566744327545166,0.9042867422103882,1.0,1.0,0.9473684430122375,1.0,2.066366195678711,0.0,0.0270036570727825,1.7293912172317505,0.4528731107711792,0.0463696345686912,0.8058077692985535,0.0,0.0,9.0,26.0,3.0,2.0,0.0,0.1682332307100296,-6.345149517059326
OYSWWWNBULNPBV-UHFFFAOYSA-N,OYSWWWNBULNPBV,Cc1ccc(C#N)c(SCCN2CCCCC2)n1,geom_drugs,True,batch7,-6.319399833679199,0.2834969460964203,0.5622785091400146,2.1021082401275635,3.2404747009277344,0.9036272168159484,1.0,1.0,0.8333333134651184,0.0,2.3624846935272217,0.0,0.0171451661735773,5.514359474182129,0.2064453065395355,0.1308338940143585,0.3823143541812897,0.0,0.0,4.0,20.0,3.0,0.0,0.0,0.2113669067621231,-6.319399833679199
OYZWOYXUPCEHMD-UHFFFAOYSA-O,OYZWOYXUPCEHMD,C[NH+](C)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2c(F)cccc2s1,geom_drugs,True,batch7,-5.379993438720703,0.2405719310045242,4.2071757316589355,4.624533653259277,1.5882651805877686,1.2944515943527222,1.0,0.8183004260063171,0.4642857015132904,1.0,1.8339333534240725,0.0,0.0012610912090167,7.19012451171875,0.0,0.1350165754556656,0.2376762479543686,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.1788144260644912,-5.379993438720703
OZBSRQUCTJBHSD-SAPNQHFASA-N,OZBSRQUCTJBHSD,Cc1ccc(NC(=S)N/N=C2\CCCCC2C)cc1,geom_drugs,True,batch7,-5.056297302246094,0.2397219389677047,3.8088502883911137,4.8155388832092285,3.2892005443573,0.9504802823066713,0.946696639060974,0.7716982960700989,0.5263158082962036,1.0,2.014586925506592,0.0,0.0,5.800503253936768,0.0,0.0,0.4014696776866913,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.2093801647424698,-5.056297302246094
OZLPHCHJVXPLSO-UHFFFAOYSA-N,OZLPHCHJVXPLSO,CN1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1,geom_drugs,True,batch7,-5.807252883911133,0.2812765836715698,0.3040677607059479,1.4955304861068726,3.1561098098754883,0.9386666417121888,1.0,1.0,0.8947368264198303,0.0,2.2937517166137695,0.0,0.0347582176327705,5.560346603393555,0.3094440400600433,0.1399415731430053,0.6424888372421265,0.0,0.0,4.0,21.0,4.0,2.0,0.0,0.150655135512352,-5.807252883911133
OZMAFADSXYBINI-UHFFFAOYSA-N,OZMAFADSXYBINI,O=C1CCCN1CCNC(=S)Nc1ccccc1,geom_drugs,True,batch7,-5.732635498046875,0.2915076315402984,1.6662873029708862,2.7522215843200684,2.989091396331787,0.8660071492195129,1.0,1.0,0.8333333134651184,0.0,2.148524284362793,0.0,0.0,1.9981924295425415,0.5139309167861938,0.0,0.3039655685424804,0.0,0.0,9.0,21.0,4.0,3.0,0.0,0.308483362197876,-5.732635498046875
OZSMSRIUUDGTEP-UHFFFAOYSA-N,OZSMSRIUUDGTEP,O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1,geom_drugs,True,batch7,-5.157268047332764,0.2856359183788299,2.7561802864074707,1.9203611612319944,2.207782745361328,0.9852903485298156,1.0,0.9014156460762024,0.6190476417541504,0.0,2.1872692108154297,0.0,0.0627796947956085,3.937148332595825,0.0,0.1438291072845459,0.1838029772043228,0.0,0.0,6.0,20.0,4.0,1.0,0.0,0.4957753419876098,-5.157268047332764
OZYXNKJFWGBEAO-UHFFFAOYSA-N,OZYXNKJFWGBEAO,O=C(NCc1ccco1)Nc1ccc(Br)cc1Cl,geom_drugs,True,batch7,-5.112592697143555,0.3137709200382232,0.7541000843048096,1.5840791463851929,3.0688540935516357,0.8328315615653992,1.0,0.9548940062522888,0.8333333134651184,0.0,2.4064507484436035,0.0,0.0084738368168473,0.666655421257019,0.9369723200798036,0.0421587415039539,1.0,1.0,0.6268351674079895,6.0,16.0,4.0,3.0,0.0,0.161886841058731,-5.112592697143555
PABPUWGNOHOHEL-VAWYXSNFSA-N,PABPUWGNOHOHEL,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1F)CCC2,geom_drugs,True,batch7,-5.436522960662842,0.253841757774353,3.7629380226135254,4.165884017944336,1.6891396045684814,1.072602152824402,1.0,1.0,0.6153846383094788,1.0,1.9608371257781985,0.0,0.0276531632989645,5.009634971618652,0.2960671186447143,0.1254091709852218,1.0,0.0,0.0,4.0,23.0,1.0,0.0,0.0,1.0,-5.436522960662842
PABWTOFJJXWNKC-UHFFFAOYSA-N,PABWTOFJJXWNKC,Cc1ccc(NC(=O)C(=O)c2ccc(C)cc2)cc1,geom_drugs,True,batch7,-5.3300676345825195,0.2954704165458679,1.2809340953826904,1.499775767326355,3.3216371536254883,0.8581792116165161,1.0,0.86733478307724,0.6842105388641357,0.0,2.1874709129333496,0.0,0.0,1.8286464214324951,0.3772003650665283,0.0,0.7278977036476135,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1415069699287414,-5.3300676345825195
PAGUMUWAGUETRW-UHFFFAOYSA-N,PAGUMUWAGUETRW,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Br)cn1,geom_drugs,True,batch7,-5.065098285675049,0.3252463042736053,1.7064144611358645,2.8082845211029053,3.1170735359191895,0.8184086084365845,0.9861504435539246,0.6938678622245789,0.6666666865348816,0.0,2.3351616859436035,0.0,0.0209357887506485,2.748534917831421,0.0,0.0440604463219642,0.6757161617279053,0.0,0.0,0.0,12.0,4.0,0.0,0.0,0.164679929614067,-5.065098285675049
PAIFJKCANWUJMK-UHFFFAOYSA-N,PAIFJKCANWUJMK,CSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch7,-5.561476230621338,0.2743805348873138,2.824289083480835,3.2131893634796143,1.4552102088928225,0.8814910650253296,1.0,0.8195165395736694,0.6499999761581421,1.0,1.955337643623352,0.0,0.0,4.338255405426025,0.354176253080368,0.0,0.2569641768932342,0.0,0.0,5.0,15.0,4.0,3.0,0.0,0.170059397816658,-5.561476230621338
PANQQHGRCGEZCM-UHFFFAOYSA-N,PANQQHGRCGEZCM,COc1ccc(CC2NCCC3(O)CCCCC23)cc1,geom_drugs,True,batch7,-6.780441761016846,0.2447883039712906,3.2364983558654785,4.412796497344971,2.678117036819458,0.9869247078895568,1.0,0.9751774072647096,0.550000011920929,2.0,1.7999192476272583,0.0,0.0169055350124835,5.585224151611328,0.228173479437828,0.140205904841423,0.7042770385742188,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1877346634864807,-6.780441761016846
PBBGSZCBWVPOOL-HDICACEKSA-N,PBBGSZCBWVPOOL,CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,geom_drugs,True,batch7,-5.537687301635742,0.2581687569618225,2.557234525680542,1.8145995140075684,2.265495538711548,0.9793548583984376,1.0,1.0,0.6499999761581421,0.0,2.270503282546997,0.0,0.0,7.813359260559082,0.6877461671829224,0.0,0.213054746389389,0.0,0.0,12.0,27.0,1.0,0.0,0.0,0.1285354793071746,-5.537687301635742
PBBGSZCBWVPOOL-UHFFFAOYSA-N,PBBGSZCBWVPOOL,CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,geom_drugs,True,batch7,-5.692020416259766,0.2481569051742553,3.2163095474243164,3.261864423751831,1.0653280019760132,0.9794408679008484,1.0,1.0,0.6000000238418579,1.0,1.9087074995040896,0.0,0.0,7.300154209136963,0.7324796915054321,0.0,0.7728055715560913,1.0,0.3655231893062591,7.0,24.0,1.0,2.0,0.0,0.5042747259140015,-5.692020416259766
PBDYQKKVHJDQLD-UHFFFAOYSA-N,PBDYQKKVHJDQLD,O=C(Nc1ccccc1C(=O)O)c1ncn[nH]1,geom_drugs,True,batch7,-3.191200256347656,0.3412162065505981,4.100257873535156,2.8814570903778076,1.393379807472229,0.6815484166145325,0.6747686862945557,0.3209904432296753,0.529411792755127,0.0,2.1174046993255615,0.0,0.0,2.1220362186431885,0.6741513609886169,0.0,0.3607299029827118,1.0,0.8966800570487976,5.0,5.0,5.0,3.0,0.571071445941925,0.1595006585121154,-3.191200256347656
PBFRTURKZHVAGY-NTEUORMPSA-O,PBFRTURKZHVAGY,Cc1ccc(/C=N/NC(=O)C[n+]2ccccc2)s1,geom_drugs,True,batch7,-5.281436920166016,0.3268492519855499,1.1920397281646729,2.2806918621063232,3.2928385734558105,0.8371613025665283,1.0,0.7457547783851624,0.7222222089767456,0.0,2.5154435634613037,0.0,0.0434278361499309,2.832334041595459,0.6264424324035645,0.0449205413460731,1.0,0.0,0.0,1.0,14.0,4.0,0.0,0.0,0.1588281691074371,-5.281436920166016
PBINXCCCJXMKMA-UHFFFAOYSA-N,PBINXCCCJXMKMA,Cc1nc2ccccn2c1C(=O)NN=C1CCCC1,geom_drugs,True,batch7,-4.135660171508789,0.256849855184555,4.354297161102295,3.899393320083618,2.5272068977355957,0.8486881852149963,0.8249964714050293,0.676061749458313,0.4210526347160339,0.0,2.3980157375335693,0.0,0.0,3.9623570442199703,0.7063469886779785,0.0,0.1698594689369201,1.0,0.5245949625968933,7.0,15.0,2.0,0.0,0.0,0.1300324499607086,-4.135660171508789
PBNUXWISALNRCS-UHFFFAOYSA-N,PBNUXWISALNRCS,O=C(CN1CCCCCC1)Nc1ccc(Cl)cn1,geom_drugs,True,batch7,-5.929993152618408,0.3247129619121551,0.960241198539734,2.607119083404541,2.7845728397369385,0.874638020992279,1.0,0.9711086750030518,0.7777777910232544,0.0,2.2685306072235107,0.0,0.0828751027584075,2.4732422828674316,0.7348294854164124,0.0945736393332481,1.0,0.0,0.0,2.0,19.0,4.0,2.0,0.0,0.1900940984487533,-5.929993152618408
PBOJDVJGOXHZRS-UHFFFAOYSA-N,PBOJDVJGOXHZRS,CCC(C)c1ccccc1NC(=O)c1cc(C)no1,geom_drugs,True,batch7,-4.507986068725586,0.2716968953609466,3.3469767570495605,4.716466903686523,2.4155893325805664,0.8879140019416809,1.0,0.7716982960700989,0.6315789222717285,1.0,2.009517192840576,0.0,0.0,3.792701959609986,0.2741885483264923,0.0,0.449676901102066,0.0,0.0,1.0,15.0,4.0,1.0,0.0,0.185745283961296,-4.507986068725586
PBTCNNZJEUMOEM-UHFFFAOYSA-N,PBTCNNZJEUMOEM,O=C(NN=C1CCCC1)C1COc2ccccc2O1,geom_drugs,True,batch7,-5.839311599731445,0.3033238351345062,0.9075032472610474,2.564408302307129,2.8659210205078125,0.843899667263031,1.0,1.0,0.8947368264198303,0.0,2.246713638305664,0.0,0.0,2.813495397567749,0.0,0.0,0.5401787757873535,0.0,0.0,3.0,21.0,5.0,2.0,0.0,0.3831233978271484,-5.839311599731445
PCGVOSBWAAXILJ-UHFFFAOYSA-N,PCGVOSBWAAXILJ,Cn1cccc1C(=O)C(=O)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch7,-6.046780586242676,0.2965104579925537,1.7686129808425903,3.303398609161377,2.5845203399658203,0.8562006950378418,1.0,0.9929835200309752,0.7894737124443054,0.0,2.441699743270874,0.0,0.0,2.9661402702331543,0.0,0.0,0.5283958911895752,0.0,0.0,3.0,18.0,4.0,1.0,0.0,0.2007830590009689,-6.046780586242676
PCVAIGCUTFYSMV-UHFFFAOYSA-N,PCVAIGCUTFYSMV,COc1ccc2c(c1)c(C(=O)N1CCN(C)CC1)c(C)n2-c1ccccc1,geom_drugs,True,batch7,-4.271195888519287,0.3095222115516662,3.7975614070892334,3.7262160778045654,1.119881272315979,1.234982132911682,1.0,1.0,0.5555555820465088,0.0,2.107760429382324,0.0,0.1322144716978073,2.9139292240142822,0.3216549754142761,0.1349473297595977,0.1328359693288803,0.0,0.0,13.0,25.0,4.0,4.0,0.0,0.4366559386253357,-4.271195888519287
PCVKRJVYGVSTKV-UHFFFAOYSA-N,PCVKRJVYGVSTKV,CC(C)c1cccc(OCCN2CCCC2)c1,geom_drugs,True,batch7,-6.021179676055908,0.343288391828537,0.6816832423210144,1.277897834777832,3.122506618499756,0.8786810040473938,1.0,1.0,0.8235294222831726,0.0,2.340395927429199,0.0,0.1281865239143371,4.0017313957214355,0.6067874431610107,0.1505326032638549,0.5062157511711121,0.0,0.0,10.0,28.0,2.0,2.0,0.0,0.1254109442234039,-6.021179676055908
PCWGEJHYUMRNAI-UHFFFAOYSA-N,PCWGEJHYUMRNAI,Cc1csc2nc(CNC(=O)C3CCCCC3)cn12,geom_drugs,True,batch7,-5.666437149047852,0.2734333574771881,2.2786524295806885,1.539673089981079,2.0237317085266113,0.9106236696243286,1.0,1.0,0.7894737124443054,0.0,2.2022297382354736,0.0,0.0,2.3861401081085205,0.894307553768158,0.0,1.0,0.0,0.0,11.0,25.0,4.0,1.0,0.0,0.1844891756772995,-5.666437149047852
PDCTWJVTWDDQFM-UHFFFAOYSA-N,PDCTWJVTWDDQFM,CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1C(C)(C)C,geom_drugs,True,batch7,-5.8956193923950195,0.2410794496536255,4.435041427612305,5.471094608306885,2.107929229736328,1.1998279094696045,1.0,0.94516521692276,0.4399999976158142,1.0,2.0430116653442383,0.0,0.0022489994298666,6.543293476104736,0.1880274266004562,0.073555126786232,0.8540942072868347,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.1570820212364196,-5.8956193923950195
PDJOILLNVWLSBT-UHFFFAOYSA-N,PDJOILLNVWLSBT,COc1cccc(NS(=O)(=O)c2ccc(Br)s2)c1,geom_drugs,True,batch7,-4.786506175994873,0.2868300676345825,2.828108072280884,3.5852532386779785,1.984694004058838,0.8555985689163208,1.0,0.7716982960700989,0.6666666865348816,1.0,1.849636793136597,0.0,0.0,4.702517032623291,0.3725202977657318,0.0,0.3588456511497497,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.207935094833374,-4.786506175994873
PELFLHJNFVUUPI-UHFFFAOYSA-N,PELFLHJNFVUUPI,O=c1c2cccc3c2c(nn1CN1CCOCC1)-c1ccccc1-3,geom_drugs,True,batch7,-3.571606397628784,0.2712357640266418,3.4905927181243896,2.618321657180786,2.1950058937072754,1.018638014793396,1.0,0.9232904314994812,0.5833333134651184,0.0,2.196465015411377,0.0,0.0381456390023231,1.918616771697998,0.0,0.1150128990411758,1.0,0.0,0.0,5.0,19.0,5.0,2.0,0.0,0.1663129478693008,-3.571606397628784
PELRDEHUTROUKW-UHFFFAOYSA-N,PELRDEHUTROUKW,Cc1ccc(NC(=O)c2noc3c2CCCCC3)cc1,geom_drugs,True,batch7,-5.436923980712891,0.2740139067173004,1.7672479152679443,2.71476149559021,3.099015712738037,0.9088459014892578,1.0,1.0,0.75,0.0,2.267009019851685,0.0,0.0,2.8832058906555176,0.0,0.0,0.6004170179367065,0.0,0.0,6.0,22.0,4.0,2.0,0.0,0.2050050050020218,-5.436923980712891
PEOLAEKUTCRUCX-UHFFFAOYSA-N,PEOLAEKUTCRUCX,O=S(=O)(NC(=S)Nc1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch7,-5.9474687576293945,0.2827919721603393,0.6111318469047546,2.255606889724731,3.048046827316284,0.8852472901344299,1.0,0.918005645275116,0.8500000238418579,0.0,2.1581053733825684,0.0,0.0,2.919081687927246,0.0,0.0,0.823411762714386,0.0,0.0,7.0,16.0,4.0,1.0,0.0,0.2079730033874511,-5.9474687576293945
PEYBDTARUCNLSQ-VGOFMYFVSA-N,PEYBDTARUCNLSQ,O=C(N/N=C/c1ccccn1)c1ccc(Br)o1,geom_drugs,True,batch7,-5.1681928634643555,0.3284284472465515,3.9991321563720703,4.546823978424072,2.10695481300354,0.7486165165901184,0.8386269807815552,0.5722878575325012,0.5882353186607361,1.0,2.0504684448242188,0.0,0.0141038727015256,5.35577917098999,0.4112586081027984,0.0450735501945018,0.8020023703575134,0.0,0.0,3.0,11.0,4.0,1.0,0.0998666658997535,0.1779414564371109,-5.1681928634643555
PFEOUNJSXKVAMN-UHFFFAOYSA-O,PFEOUNJSXKVAMN,C1CC[NH+](Cc2nnnn2CC2CCCO2)CC1,geom_drugs,True,batch7,-5.161318302154541,0.3469354808330536,1.474196434020996,2.697808265686035,3.0494909286499023,0.8750107288360596,1.0,1.0,0.8333333134651184,0.0,2.27034068107605,0.0,0.1326362192630767,3.6805131435394287,0.5223238468170166,0.1405176818370819,1.0,0.0,0.0,11.0,23.0,6.0,2.0,0.0,0.2203374803066253,-5.161318302154541
PFFZEJRJNHIZRG-UHFFFAOYSA-N,PFFZEJRJNHIZRG,NC(=O)CN1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch7,-6.973969459533691,0.319715678691864,0.7855811715126038,2.483311414718628,3.1008493900299072,0.8185519576072693,1.0,1.0,0.8235294222831726,1.0,1.8818674087524416,0.0,0.0233877208083868,5.02712345123291,0.0093274535611271,0.1077650338411331,0.0506565012037754,0.0,0.0,2.0,25.0,2.0,2.0,0.0,0.1282215118408203,-6.973969459533691
PFNLRDINNZOYMF-UHFFFAOYSA-N,PFNLRDINNZOYMF,CC(=O)c1ccccc1C(=O)NCc1cccnc1,geom_drugs,True,batch7,-6.417020797729492,0.3047441840171814,0.4591606259346008,2.039137601852417,3.3184008598327637,0.8414623737335205,1.0,1.0,0.9473684430122375,0.0,2.2436745166778564,0.0,0.0,2.496011734008789,0.8947435617446899,0.0,0.4490393102169037,0.0,0.0,5.0,25.0,4.0,1.0,0.0,0.2197532057762146,-6.417020797729492
PFQMYYLSWAIFMW-UHFFFAOYSA-N,PFQMYYLSWAIFMW,CN1CCCN(C(=O)COc2ccccc2Br)CC1,geom_drugs,True,batch7,-5.6780619621276855,0.2748947739601135,0.8135659098625183,1.4730403423309326,3.31729793548584,0.9416487216949464,1.0,1.0,0.8421052694320679,0.0,2.2502925395965576,0.0,0.022108057513833,5.231241703033447,0.0,0.1240363866090774,0.3680335581302643,0.0,0.0,4.0,27.0,4.0,3.0,0.0,0.1845757812261581,-5.6780619621276855
PGBUKEQJTAYWET-UHFFFAOYSA-N,PGBUKEQJTAYWET,Cc1[nH]nc2c1C(CC(C)C)C(C#N)=C(N)O2,geom_drugs,True,batch7,-6.440091133117676,0.3382431268692016,1.3467082977294922,1.0043622255325315,2.634927272796631,0.7918853163719177,1.0,1.0,0.9411764740943908,0.0,2.205763101577759,0.0,0.0,1.4078843593597412,0.6940855979919434,0.0,1.0,0.0,0.0,15.0,25.0,4.0,2.0,0.3695999979972839,0.3358287811279297,-6.440091133117676
PGPXSUJCYWPODW-UHFFFAOYSA-N,PGPXSUJCYWPODW,CCN1CCN(c2ccc(NC(C)=O)cc2Cl)CC1,geom_drugs,True,batch7,-6.850214958190918,0.3158105909824371,1.0418063402175903,2.549558639526367,3.0455079078674316,0.9394121766090392,1.0,1.0,0.8421052694320679,0.0,2.184849977493286,0.0,0.1118885651230812,2.422128915786743,0.876562237739563,0.1301612704992294,0.8480246663093567,0.0,0.0,10.0,27.0,3.0,3.0,0.0,0.1176039725542068,-6.850214958190918
PGUVIUITIBXEBB-UHFFFAOYSA-N,PGUVIUITIBXEBB,COC(=O)C1=C(C)N(C)C(=O)NC1c1cccc2ccccc12,geom_drugs,True,batch7,-4.051170349121094,0.168581336736679,5.810021877288818,5.532900810241699,-0.136259064078331,1.0133333206176758,0.6938678622245789,0.6938678622245789,0.3478260934352875,1.0,1.8807202577590945,0.0,0.0013882956700399,6.934431076049805,0.3767874240875244,0.0453572869300842,0.3604403436183929,0.0,0.0,4.0,10.0,0.0,1.0,0.0,0.2660294771194458,-4.051170349121094
PGXPXEVXEVNKKU-UHFFFAOYSA-N,PGXPXEVXEVNKKU,N#Cc1cccc(NC(=O)CSc2ccccc2)c1,geom_drugs,True,batch7,-5.052493572235107,0.2779335677623749,2.966752767562866,4.04998254776001,2.674041509628296,0.8594408631324768,0.9724730849266052,0.7676295638084412,0.6315789222717285,1.0,2.0872199535369873,0.0,0.0,4.510894775390625,0.2183136492967605,0.0,0.5152636766433716,0.0,0.0,4.0,13.0,3.0,0.0,0.0,0.1659272760152816,-5.052493572235107
PGYOJSVHHIFEBK-UHFFFAOYSA-N,PGYOJSVHHIFEBK,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC2)c1,geom_drugs,True,batch7,-4.7761688232421875,0.2665443122386932,2.741183280944824,3.1613147258758545,1.483015537261963,0.9971612691879272,1.0,1.0,0.699999988079071,0.0,2.237293243408203,0.0,0.0234146062284708,4.755812644958496,0.502789318561554,0.0428839847445488,0.5540884137153625,0.0,0.0,12.0,25.0,1.0,2.0,0.0,0.2001300603151321,-4.7761688232421875
PHHQJRNBHFUTSH-UHFFFAOYSA-O,PHHQJRNBHFUTSH,Oc1ccccc1C[NH2+]CC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-5.550149917602539,0.2715435326099396,2.9229793548583984,3.808794260025024,2.029044389724731,0.9789820909500122,1.0,0.9970521926879884,0.6000000238418579,0.0,2.299133062362671,0.0,0.0296073518693447,4.7353739738464355,0.0,0.1067525148391723,0.3821492195129394,0.0,0.0,8.0,20.0,2.0,2.0,0.0,0.1354096680879593,-5.550149917602539
PHICHEJNMFXURK-UHFFFAOYSA-N,PHICHEJNMFXURK,Cc1ccc(C(=O)CNc2cc(C)ccc2C)cc1,geom_drugs,True,batch7,-5.241245269775391,0.2631839215755462,1.890398025512695,3.369445562362671,2.4356253147125244,0.9113978743553162,1.0,1.0,0.7368420958518982,1.0,1.979709506034851,0.0,0.0,2.8529932498931885,0.0,0.0,0.4499126076698303,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1503429114818573,-5.241245269775391
PHJQMBRQNNQRJV-UHFFFAOYSA-O,PHJQMBRQNNQRJV,CC1CC[NH+](CC(=O)NC2CCCCC2)CC1,geom_drugs,True,batch7,-5.302029609680176,0.2914354503154754,0.5864579677581787,2.0037410259246826,3.326161623001098,0.9117132425308228,1.0,1.0,0.8823529481887817,0.0,2.2509684562683105,0.0,0.040783479809761,1.0793421268463137,0.995417296886444,0.1255337297916412,1.0,0.0,0.0,9.0,27.0,3.0,1.0,0.0,0.1864458471536636,-5.302029609680176
PHKDPTVXVFILDF-UHFFFAOYSA-N,PHKDPTVXVFILDF,CCn1ccnc1CN1CCc2c([nH]c3ccccc23)C1C1CCCCC1,geom_drugs,True,batch7,-5.754849433898926,0.2442413568496704,4.623775005340576,4.602139472961426,1.0569349527359009,1.27925443649292,1.0,0.9929835200309752,0.4814814925193786,1.0,2.0992114543914795,0.0,0.009409561753273,6.209865093231201,0.3694867491722107,0.0906085073947906,0.1412415951490402,0.0,0.0,11.0,18.0,2.0,3.0,0.0,0.1492325514554977,-5.754849433898926
PHKNHJHCBOJBTD-LICLKQGHSA-N,PHKNHJHCBOJBTD,C/C(=N\NC(=O)c1ccc(F)cc1)c1ccccn1,geom_drugs,True,batch7,-4.694607734680176,0.3194999098777771,1.9228155612945557,3.109046697616577,2.820101737976074,0.8180931806564331,1.0,0.8454599976539612,0.6842105388641357,0.0,2.4128122329711914,0.0,0.0,4.581838607788086,0.0,0.0,0.3037597835063934,0.0,0.0,4.0,16.0,4.0,0.0,0.0,0.122568242251873,-4.694607734680176
PHKSSSSIXZPDRO-UHFFFAOYSA-N,PHKSSSSIXZPDRO,CN(C(=O)c1ccccc1NC(=O)C(F)(F)F)c1ccccc1,geom_drugs,True,batch7,-4.874207496643066,0.2552826106548309,3.5766968727111816,3.3870725631713867,0.8518905639648438,0.9569605588912964,1.0,1.0,0.5652173757553101,1.0,1.976154088973999,0.0,0.0077746585011482,5.452508449554443,0.6798740029335022,0.0276414938271045,1.0,0.0,0.0,8.0,19.0,2.0,1.0,0.0,0.2992471158504486,-4.874207496643066
PHMXXFCOEZYAHA-UHFFFAOYSA-N,PHMXXFCOEZYAHA,O=C(Nc1ccc(OC(F)(F)F)cc1)C1=NCCN1,geom_drugs,True,batch7,-5.2872233390808105,0.360155314207077,1.2944684028625488,1.0625337362289429,2.926292896270752,0.7710967659950256,1.0,0.7676295638084412,0.7368420958518982,1.0,1.9941989183425903,0.0,0.0351157076656818,1.388221025466919,0.6463236808776855,0.0797809213399887,0.6515237092971802,0.0,0.0,3.0,13.0,5.0,2.0,0.0453333333134651,0.1401328295469284,-5.2872233390808105
PIGIHNUWKYWATR-UHFFFAOYSA-N,PIGIHNUWKYWATR,Cc1ccc(CNS(=O)(=O)c2ccc(Br)s2)cc1,geom_drugs,True,batch7,-5.513071537017822,0.2689884901046753,3.1077611446380615,4.419682025909424,2.3246047496795654,0.8852472901344299,0.984786093235016,0.8973469734191895,0.5555555820465088,1.0,1.8612370491027832,0.0,0.0,6.030627250671387,0.1916049271821975,0.0,0.9177919626235962,0.0,0.0,4.0,18.0,1.0,0.0,0.0,0.2796114981174469,-5.513071537017822
PIJCLRWELWGNPO-SNAWJCMRSA-N,PIJCLRWELWGNPO,O=C(O)CNC(=O)/C=C/c1c(Cl)cccc1Cl,geom_drugs,True,batch7,-3.725409746170044,0.2970190048217773,3.582024335861206,4.602072238922119,1.9391396045684817,0.7853763699531555,0.815307080745697,0.5601418614387512,0.5882353186607361,0.0,2.402141809463501,0.0,0.0,3.498034954071045,0.3518272936344147,0.0,0.449652761220932,0.0,0.0,1.0,10.0,4.0,3.0,0.1066666692495346,0.1237149462103843,-3.725409746170044
PINDIICJUTUIRU-UHFFFAOYSA-N,PINDIICJUTUIRU,CN(C)C(=O)C1C2NC(=S)N(c3ccc(Cl)cc3)C1(C)Oc1ccc(Cl)cc12,geom_drugs,True,batch7,-3.269578456878662,0.1738558411598205,6.227759838104248,5.966672420501709,0.4976641535758972,1.2843583822250366,0.6953992247581482,0.6339035630226135,0.2857142984867096,0.0,2.147806167602539,0.0,0.0,7.440920352935791,0.5650840997695923,0.0,0.2016316205263137,0.0,0.0,4.0,10.0,1.0,1.0,0.0,0.244996041059494,-3.269578456878662
PIOHQSJCNBERNG-UHFFFAOYSA-N,PIOHQSJCNBERNG,Cc1cccc(Cl)c1NC(=S)NCCc1ccccn1,geom_drugs,True,batch7,-5.574621677398682,0.2603069543838501,2.6383659839630127,3.319688320159912,1.8284722566604616,0.965304672718048,1.0,1.0,0.699999988079071,0.0,2.2282376289367676,0.0,0.0,3.512930154800415,0.3516978621482849,0.0,0.8303678035736084,0.0,0.0,8.0,20.0,2.0,2.0,0.0,0.2184373289346695,-5.574621677398682
PIZGBQDLLWXRBH-UHFFFAOYSA-N,PIZGBQDLLWXRBH,CCc1ccc(C(C)NC(=O)c2ccc(F)cc2)cc1,geom_drugs,True,batch7,-5.745463848114014,0.2580079436302185,3.2980124950408936,2.408658742904663,2.6490516662597656,0.929146945476532,1.0,1.0,0.6499999761581421,1.0,2.0590577125549316,0.0,0.0,3.820425987243652,0.6712536215782166,0.0,0.4815866351127624,1.0,0.9213529229164124,9.0,24.0,2.0,1.0,0.0,0.1468590348958969,-5.745463848114014
PIZNSDUDDWGPBN-UHFFFAOYSA-N,PIZNSDUDDWGPBN,Cc1cccc(NC(=O)Nc2cc(C)cc(C)n2)c1,geom_drugs,True,batch7,-5.1934638023376465,0.2773565053939819,3.7176644802093506,4.8035569190979,2.5878477096557617,0.8750393986701965,0.9765417575836182,0.7716982960700989,0.5789473652839661,1.0,1.8175299167633057,0.0,0.0132998405024409,4.608483791351318,0.0,0.0436784997582435,0.1953106224536895,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.2073057442903518,-5.1934638023376465
PIZSXFVKTPLNGH-UHFFFAOYSA-N,PIZSXFVKTPLNGH,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)NC(=O)c1ccc(Br)cc1,geom_drugs,True,batch7,-3.2033824920654297,0.1927420794963836,5.461802005767822,5.866677761077881,1.652448058128357,1.2772473096847534,0.6719930768013,0.6719930768013,0.2592592537403106,0.0,2.3548061847686768,0.0,0.0549696050584316,5.169945240020752,0.542273759841919,0.1450315862894058,1.0,0.0,0.0,3.0,13.0,0.0,1.0,0.0,0.1206689104437828,-3.2033824920654297
PJFLHVNVGIBCBQ-UHFFFAOYSA-N,PJFLHVNVGIBCBQ,O=C(NCCOc1ccccc1)c1ccccc1Cl,geom_drugs,True,batch7,-5.29503059387207,0.2878663241863251,1.493054986000061,1.3901715278625488,3.0597152709960938,0.873663067817688,1.0,1.0,0.7368420958518982,0.0,2.291825294494629,0.0,0.0,1.329540491104126,0.6450905203819275,0.0,1.0,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.2013557851314544,-5.29503059387207
PJGPFPBITKSDBX-UHFFFAOYSA-N,PJGPFPBITKSDBX,CCCNC(=O)c1noc2c1CCc1ccccc1-2,geom_drugs,True,batch7,-5.619687080383301,0.2988719642162323,0.3701257109642029,1.6982606649398804,3.3388330936431885,0.8518136143684387,1.0,1.0,0.7894737124443054,0.0,2.284268856048584,0.0,0.0,3.3148343563079834,0.4502770006656647,0.0,0.7534875273704529,0.0,0.0,6.0,21.0,4.0,2.0,0.0,0.1580128520727157,-5.619687080383301
PJHDOOIJJSHQST-UHFFFAOYSA-N,PJHDOOIJJSHQST,NC(=O)C(c1cccc(Cl)c1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch7,-6.072004795074463,0.2151389122009277,3.817422866821289,3.911895036697388,0.9422810077667236,0.9399282932281494,0.8336142897605896,0.7721186280250549,0.5,1.0,1.874216914176941,0.0,0.0030991348903626,0.893800675868988,0.9062257409095764,0.0117137311026453,1.0,0.0,0.0,1.0,14.0,1.0,0.0,0.0,0.1479105651378631,-6.072004795074463
PJQCRNVPULKJLV-UHFFFAOYSA-N,PJQCRNVPULKJLV,CSc1nsc(SC)c1C(=O)Nc1ccc(C)cc1,geom_drugs,True,batch7,-4.971105098724365,0.2673675417900085,3.565356731414795,4.729857921600342,2.400629758834839,0.9316129088401794,1.0,0.7716982960700989,0.5789473652839661,0.0,2.16747784614563,0.0,0.0,5.150884628295898,0.1655634492635727,0.0,0.7424752116203308,0.0,0.0,6.0,15.0,2.0,0.0,0.0,0.1539607048034668,-4.971105098724365
PJUNJQAGCGMRAS-UHFFFAOYSA-N,PJUNJQAGCGMRAS,COc1cc(S(=O)(=O)Nc2ccccn2)ccc1F,geom_drugs,True,batch7,-5.328568935394287,0.3198868036270141,0.8733238577842712,1.346770405769348,3.112642526626587,0.8175197243690491,1.0,0.9658239483833312,0.8947368264198303,0.0,2.4365503787994385,0.0,0.0,2.5339505672454834,0.0,0.0,0.8930025100708008,0.0,0.0,5.0,16.0,4.0,2.0,0.1105333343148231,0.1751860082149505,-5.328568935394287
PJUOLAXAWXWNRY-UHFFFAOYSA-N,PJUOLAXAWXWNRY,COc1ccc(NC(=S)NC2CCCC2)c(OC)c1,geom_drugs,True,batch7,-5.333510398864746,0.243119791150093,3.907857894897461,3.371544122695923,0.4592243731021881,0.9335914254188538,0.94501131772995,0.7457547783851624,0.5789473652839661,1.0,1.88953161239624,0.0,0.0,5.245794773101807,0.3899572193622589,0.0,0.7054084539413452,0.0,0.0,6.0,14.0,3.0,3.0,0.0,0.1666449010372162,-5.333510398864746
PJVYWXGYENRUJH-UHFFFAOYSA-N,PJVYWXGYENRUJH,O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1cccc(O)c1)CC3,geom_drugs,True,batch7,-6.604875087738037,0.2500317394733429,2.935594081878662,2.0642876625061035,1.9504902362823489,0.966967761516571,1.0,0.9151530861854552,0.625,1.0,2.0686962604522705,0.0,0.0,3.972273826599121,0.0641209408640861,0.0,0.5752434730529785,0.0,0.0,3.0,14.0,4.0,1.0,0.0,0.2477801293134689,-6.604875087738037
PJZGRDDOJVSFTI-UHFFFAOYSA-N,PJZGRDDOJVSFTI,Cc1cccc(NC(=S)NNc2cccc(Cl)c2)c1,geom_drugs,True,batch7,-5.5241217613220215,0.2624756693840027,3.859689712524414,5.008120059967041,2.840059995651245,0.9034838676452636,0.9465764760971068,0.7716982960700989,0.5263158082962036,0.0,2.1194632053375244,0.0,0.0,4.989020347595215,0.0,0.0,0.9257127046585084,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.2265241891145706,-5.5241217613220215
PKHQFPYSNCJYOJ-UHFFFAOYSA-N,PKHQFPYSNCJYOJ,CCN(CC)C(=S)SCC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch7,-5.226827144622803,0.2635869979858398,2.6017353534698486,3.8958957195281982,2.8621177673339844,0.9478709697723388,1.0,0.8276538848876953,0.6315789222717285,0.0,2.1325578689575195,0.0,0.0,3.8587708473205566,0.3674185872077942,0.0,0.7853206396102905,0.0,0.0,10.0,19.0,3.0,1.0,0.0,0.2678673565387726,-5.226827144622803
PKIVXMMONOZENW-UHFFFAOYSA-N,PKIVXMMONOZENW,Cc1cccc(NC(=O)CCc2ccc(C)o2)c1,geom_drugs,True,batch7,-4.573904037475586,0.3020081520080566,3.386505603790283,4.608037948608398,2.565741777420044,0.8461935520172119,1.0,0.8714034557342529,0.6111111044883728,0.0,2.1839027404785156,0.0,0.0,4.117929458618164,0.3528113067150116,0.0,0.6782740950584412,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.1444487124681472,-4.573904037475586
PKXNUZLBRBMQNR-UHFFFAOYSA-N,PKXNUZLBRBMQNR,O=C(Cc1ccccc1)NNC(=O)C1CCCC1,geom_drugs,True,batch7,-5.896836280822754,0.2796285152435303,2.635906934738159,3.788745164871216,2.509153366088867,0.8504372835159302,1.0,0.8454599976539612,0.6666666865348816,2.0,2.0437865257263184,0.0,0.0,3.251443386077881,0.4621883332729339,0.0,0.9371772408485411,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.2864019274711609,-5.896836280822754
PLDBOUKBBXBLEB-UHFFFAOYSA-N,PLDBOUKBBXBLEB,Cc1ccc(C)c(C(=O)NC(C)CCc2ccccc2)c1,geom_drugs,True,batch7,-5.308507919311523,0.2532196342945099,1.7365431785583496,3.1085169315338135,3.308091640472412,1.0310537815093994,1.0,1.0,0.7142857313156128,0.0,2.195198774337769,0.0,0.0,1.7124944925308228,0.3177529275417328,0.0,0.7082812786102295,0.0,0.0,2.0,28.0,2.0,0.0,0.0,0.2103797644376754,-5.308507919311523
PLGDMMBGYBGNIP-UHFFFAOYSA-N,PLGDMMBGYBGNIP,CN(C)c1cccc(C(=O)NC2CCCCCC2)c1,geom_drugs,True,batch7,-5.42326545715332,0.2619294822216034,2.3995749950408936,3.799509048461914,2.2820980548858643,0.9561863541603088,1.0,1.0,0.6842105388641357,0.0,2.4494214057922363,0.0,0.0,3.5270721912384033,0.0,0.0,0.5638624429702759,0.0,0.0,7.0,26.0,2.0,1.0,0.0,0.127738818526268,-5.42326545715332
PLUICKROMWDFHM-UHFFFAOYSA-N,PLUICKROMWDFHM,O=c1oc2ccccc2c(Nc2ccccc2)c1CN1CCCCC1,geom_drugs,True,batch7,-4.881192207336426,0.2715274095535278,3.89441990852356,4.8897318840026855,2.239814519882202,1.1238136291503906,1.0,0.9751774072647096,0.4799999892711639,1.0,1.9076491594314575,0.0,0.0690614432096481,3.2504496574401855,0.4492365717887878,0.0691054016351699,1.0,0.0,0.0,10.0,21.0,3.0,3.0,0.0,0.1638147979974746,-4.881192207336426
PMLFYBIRTNZFGK-DHDCSXOGSA-N,PMLFYBIRTNZFGK,C/C(=N/NC(=O)c1cccs1)c1cccc(N)c1,geom_drugs,True,batch7,-6.254970073699951,0.2789840400218963,2.948131799697876,4.259573936462402,2.761472702026367,0.825863778591156,0.9384523034095764,0.6460495591163635,0.6111111044883728,2.0,1.871477484703064,0.0,0.0,2.824341058731079,0.0,0.0,0.5473005175590515,0.0,0.0,2.0,11.0,3.0,0.0,0.0935000032186508,0.8498657941818237,-6.254970073699951
PMOSQKDGKLGPDT-UHFFFAOYSA-O,PMOSQKDGKLGPDT,c1ccc(SCCOCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch7,-4.835031509399414,0.3091833591461181,1.9525485038757324,3.2651100158691406,2.0840747356414795,0.931297481060028,1.0,1.0,0.7222222089767456,0.0,2.1441800594329834,0.0,0.0927442759275436,4.257889270782471,0.475419282913208,0.122686006128788,1.0,0.0,0.0,4.0,22.0,2.0,3.0,0.0,0.1674787849187851,-4.835031509399414
PMPXWUQZYKQHAD-UHFFFAOYSA-N,PMPXWUQZYKQHAD,C1COCCNCCOCCOCCOCCN1,geom_drugs,True,batch7,-3.864613533020019,0.1423720717430114,6.860594749450684,5.5114569664001465,-1.5815438032150269,0.94339781999588,0.3946452140808105,0.2512973845005035,0.2222222238779068,1.0,1.9310176372528076,0.0,0.0870163142681121,4.587231159210205,0.5746091604232788,0.140779972076416,1.0,0.0,0.0,3.0,6.0,2.0,4.0,0.0054444442503154,0.1423830091953277,-3.864613533020019
PMYNSLQJVYZORD-UHFFFAOYSA-N,PMYNSLQJVYZORD,CC(C)(C)c1ccc(NC(=S)NCc2cccs2)cc1,geom_drugs,True,batch7,-3.959549903869629,0.2545586824417114,1.1532843112945557,2.495802879333496,2.741689443588257,1.012501835823059,1.0,1.0,0.75,0.0,2.1230781078338623,0.0,0.0,3.742513656616211,0.0,0.0,0.208687886595726,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.2060813307762146,-3.959549903869629
PNBALNBXZGZUSR-UHFFFAOYSA-N,PNBALNBXZGZUSR,CC(=O)C1C(c2ccccc2)c2c(noc2C)CC1(C)O,geom_drugs,True,batch7,-4.136585235595703,0.1473423987627029,5.9862751960754395,6.121078968048096,1.2120696306228638,0.9626666903495787,0.5463443398475647,0.5463443398475647,0.2857142984867096,0.0,2.21094012260437,0.0,0.0,7.115821361541748,0.2222066074609756,0.0,1.0,0.0,0.0,4.0,10.0,0.0,1.0,0.0,0.3918092250823974,-4.136585235595703
PNBKDXJNLKRCBL-UHFFFAOYSA-N,PNBKDXJNLKRCBL,CN(C)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,geom_drugs,True,batch7,-4.671268939971924,0.3760611414909363,3.3428521156311035,4.260136604309082,1.9047986268997192,0.7622078657150269,1.0,0.7498234510421753,0.6470588445663452,0.0,2.2226595878601074,0.0,0.0324584357440471,4.112412452697754,0.2575220167636871,0.0799364298582077,1.0,0.0,0.0,3.0,16.0,4.0,2.0,0.1516190469264984,0.1627491116523742,-4.671268939971924
PNGQGBJDIHGAAR-UHFFFAOYSA-N,PNGQGBJDIHGAAR,CCOc1ccc(NC(=S)N2CCCCCC2)cc1,geom_drugs,True,batch7,-4.909080982208252,0.2608711719512939,2.6328978538513184,3.5729668140411377,1.731456637382507,0.9620071649551392,1.0,0.8973469734191895,0.6842105388641357,0.0,2.294210433959961,0.0,0.0,4.471851348876953,0.328328400850296,0.0,0.6289812326431274,0.0,0.0,5.0,18.0,3.0,3.0,0.0,0.3096860945224762,-4.909080982208252
PNJPDQJPCKRZDO-AWNIVKPZSA-N,PNJPDQJPCKRZDO,Cc1occc1C(=O)N/N=C/c1ccc(Br)s1,geom_drugs,True,batch7,-4.716892242431641,0.3400628864765167,1.6340689659118652,3.121405124664306,2.273420572280884,0.7894766926765442,1.0,0.8195165395736694,0.8235294222831726,0.0,2.4266374111175537,0.0,0.0,2.1464784145355225,0.0213545784354209,0.0,0.7295103073120117,0.0,0.0,3.0,15.0,4.0,1.0,0.0,0.1390346139669418,-4.716892242431641
PNMYJIOQIAEYQL-UHFFFAOYSA-N,PNMYJIOQIAEYQL,Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1,geom_drugs,True,batch7,-6.3822760581970215,0.2679059505462646,2.2558488845825195,1.759729266166687,2.759838104248047,0.8735770583152771,1.0,1.0,0.7368420958518982,2.0,1.8136684894561768,0.0,0.0,3.2024118900299072,0.6630377173423767,0.0,0.5417085289955139,0.0,0.0,3.0,16.0,2.0,2.0,0.0319166667759418,0.1305851638317108,-6.3822760581970215
PNOFMFVWEVFLAS-UHFFFAOYSA-N,PNOFMFVWEVFLAS,O=C(NCCc1ccccc1)C1(c2ccccc2)CCCC1,geom_drugs,True,batch7,-4.955214500427246,0.2420387119054794,3.855213880538941,4.864201545715332,2.4757471084594727,1.0542795658111572,1.0,0.8973469734191895,0.5,1.0,1.8635735511779783,0.0,0.0,5.259350776672363,0.1638044714927673,0.0,0.5849548578262329,0.0,0.0,0.0,17.0,2.0,1.0,0.0,0.1815379559993744,-4.955214500427246
PNQIANRADZBYEG-UHFFFAOYSA-N,PNQIANRADZBYEG,Cc1ccc(C(NC(=O)N(C)Cc2ccccc2)C(Cl)Cl)cc1F,geom_drugs,True,batch7,-4.811030387878418,0.2029531598091125,4.970672130584717,4.285192012786865,-0.2967564463615417,1.1458064317703247,0.8223690986633301,0.8223690986633301,0.375,1.0,2.0873897075653076,0.0,0.0157649330794811,5.186834335327148,0.6314032673835754,0.0422948710620403,0.6009575724601746,0.0,0.0,5.0,16.0,0.0,2.0,0.0,0.1373198181390762,-4.811030387878418
PNQQJVPBIIAECA-UHFFFAOYSA-O,PNQQJVPBIIAECA,C=CCC([NH2+]Cc1ccccc1)c1ccc(OC)cc1,geom_drugs,True,batch7,-5.037464141845703,0.3120012879371643,3.3505308628082275,3.20652174949646,0.8007636666297913,0.9834551811218262,1.0,1.0,0.6499999761581421,1.0,1.96539568901062,0.0,0.1430689692497253,3.5967040061950684,0.5815275311470032,0.1488099992275238,1.0,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.1217968165874481,-5.037464141845703
PNTLMFABGCHLMN-UHFFFAOYSA-N,PNTLMFABGCHLMN,O=C(c1ccccc1)c1ccc(OCCO)cc1,geom_drugs,True,batch7,-5.315598011016846,0.314595878124237,1.603137493133545,1.4441581964492798,2.4681146144866943,0.8106666803359985,1.0,1.0,0.7777777910232544,1.0,1.7445471286773682,0.0,0.0,3.22652816772461,0.7601107954978943,0.0,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.241686075925827,-5.315598011016846
PNVNVHUZROJLTJ-UHFFFAOYSA-O,PNVNVHUZROJLTJ,COc1ccc(C(C[NH+](C)C)C2(O)CCCCC2)cc1,geom_drugs,True,batch7,-5.6598029136657715,0.2577669620513916,3.5647213459014893,4.247889518737793,1.554150938987732,1.0321720838546753,1.0,1.0,0.550000011920929,0.0,2.1767048835754395,0.0,0.0102570597082376,5.9442243576049805,0.0,0.1348017156124115,0.8028044700622559,0.0,0.0,4.0,24.0,1.0,2.0,0.0,0.1941092163324356,-5.6598029136657715
PNWLCSZUPSYDGA-UHFFFAOYSA-N,PNWLCSZUPSYDGA,Cc1ccc2nc(C3CCCN(C(=S)Nc4ccccc4C)C3)[nH]c2c1,geom_drugs,True,batch7,-5.804287433624268,0.2300427556037902,4.350818157196045,4.576789855957031,2.054534673690796,1.2166595458984375,1.0,0.9711086750030518,0.4615384638309479,2.0,2.024806499481201,0.0,0.0,6.853450775146484,0.3528519868850708,0.0,0.7097324132919312,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.0774047300219535,-5.804287433624268
PNXHDAJMBUGSAJ-UHFFFAOYSA-N,PNXHDAJMBUGSAJ,Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCOCC1,geom_drugs,True,batch7,-5.802053928375244,0.2645343244075775,0.8986079096794128,1.4429271221160889,3.0436365604400635,0.9434838891029358,1.0,1.0,0.8500000238418579,0.0,2.1311168670654297,0.0,0.0,1.837147116661072,0.5172119736671448,0.0,0.5831668972969055,0.0,0.0,5.0,26.0,4.0,1.0,0.0,0.1088874712586402,-5.802053928375244
PNXZASNIXZQSIR-UHFFFAOYSA-N,PNXZASNIXZQSIR,S=C(NCC1COc2ccccc2O1)Nc1ccccc1,geom_drugs,True,batch7,-6.106573104858398,0.2628912031650543,3.2181668281555176,3.7011096477508545,2.0351741313934326,0.9512544870376588,1.0,0.9711086750030518,0.6666666865348816,0.0,2.1629438400268555,0.0,0.0,5.245938777923584,0.3087782859802246,0.0,1.0,0.0,0.0,2.0,19.0,3.0,4.0,0.0,0.2524879574775696,-6.106573104858398
PNZHYJLPSXGIOW-UHFFFAOYSA-O,PNZHYJLPSXGIOW,O=C(CC[NH+]1CCC(c2ccccc2)C1)c1cccs1,geom_drugs,True,batch7,-5.726290702819824,0.2927623391151428,3.7245044708251953,4.60184383392334,3.4166018962860107,0.9684301018714904,1.0,1.0,0.550000011920929,0.0,2.3703348636627197,0.0,0.0732611045241355,4.809438705444336,0.362648993730545,0.1399944871664047,0.9780697226524352,0.0,0.0,4.0,23.0,1.0,0.0,0.0,0.1526834517717361,-5.726290702819824
POCJUFFRQYOWGM-UHFFFAOYSA-N,POCJUFFRQYOWGM,C=CCn1c(=S)[nH]c2scc(-c3ccc(C)o3)c2c1=O,geom_drugs,True,batch7,-5.18909215927124,0.2513966858386993,4.727468013763428,4.038782596588135,1.9778753519058228,0.9007885456085204,0.9384523034095764,0.6460495591163635,0.550000011920929,1.0,1.9773542881011963,0.0,0.0,3.1774110794067383,0.5897231101989746,0.0,0.3061134815216064,0.0,0.0,3.0,12.0,3.0,1.0,0.0,0.13477623462677,-5.18909215927124
POGAZYBZFRTRDD-UHFFFAOYSA-N,POGAZYBZFRTRDD,Cc1cc(C(C)(C)C)ccc1OCCn1ccnc1,geom_drugs,True,batch7,-6.4899444580078125,0.2970762848854065,0.2161619514226913,1.612421631813049,3.2132420539855957,0.941792130470276,1.0,1.0,0.8947368264198303,0.0,2.3514184951782227,0.0,0.0714725703001022,5.1862874031066895,0.3774311244487762,0.1916457116603851,0.3895561993122101,0.0,0.0,10.0,29.0,3.0,1.0,0.0,0.151505097746849,-6.4899444580078125
POKGJDRCDVRGQK-UHFFFAOYSA-N,POKGJDRCDVRGQK,CCCC(=O)Nc1nnc(-c2ccccc2)o1,geom_drugs,True,batch7,-4.750167369842529,0.3692033290863037,1.1540923118591309,1.0095555782318115,2.498821973800659,0.7549247145652771,1.0,0.7935730814933777,0.8235294222831726,1.0,2.045339584350586,0.0,0.0263965502381324,1.6694680452346802,0.649046778678894,0.047411523759365,0.5343784093856812,0.0,0.0,6.0,13.0,5.0,1.0,0.1336666643619537,0.1460002958774566,-4.750167369842529
PPBLZEXGCHSEIF-UHFFFAOYSA-N,PPBLZEXGCHSEIF,O=c1c2ccccc2nc(CN2CCOCC2)n1-c1ccccc1F,geom_drugs,True,batch7,-5.183806419372559,0.2481124401092529,3.6466832160949703,4.678661823272705,2.1728177070617676,1.071942687034607,1.0,0.9410965442657472,0.5600000023841858,1.0,1.8021827936172483,0.0,0.0148780541494488,5.639421463012695,0.0,0.1317266076803207,0.2564235031604767,0.0,0.0,5.0,16.0,3.0,0.0,0.0,0.1425447165966034,-5.183806419372559
PPSILBHHHONORU-UHFFFAOYSA-N,PPSILBHHHONORU,O=C1CC(N2CCCCCC2)C(=O)N1c1ccc(F)cc1,geom_drugs,True,batch7,-7.604852199554443,0.3147719502449035,1.3131952285766602,2.5793256759643555,2.9199938774108887,0.9458637833595276,1.0,1.0,0.8095238208770752,0.0,2.2424612045288086,0.0,0.1127955019474029,3.610966920852661,0.5002116560935974,0.1176600903272628,1.0,0.0,0.0,2.0,23.0,4.0,1.0,0.0,0.1465161740779876,-7.604852199554443
PPTWUAYTAMNKBL-UHFFFAOYSA-N,PPTWUAYTAMNKBL,CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C2CCC2)CC1,geom_drugs,True,batch7,-3.522800922393799,0.2414071708917617,4.988155841827393,6.066747665405273,2.1358916759490967,1.2103512287139893,0.9629113078117372,0.8754721879959106,0.3461538553237915,0.0,2.190366506576538,0.0,0.0013968148268759,6.636396408081055,0.0,0.0534927733242511,0.3359682559967041,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.36676687002182,-3.522800922393799
PPTXCMIFAFNOHM-UHFFFAOYSA-N,PPTXCMIFAFNOHM,O=C1C2CC=C(Cl)CC2C(=O)N1CCc1c[nH]c2ccccc12,geom_drugs,True,batch7,-7.644680976867676,0.243631973862648,1.0714635848999023,1.5786290168762207,3.1249072551727295,1.024716854095459,1.0,1.0,0.739130437374115,1.0,1.919189691543579,0.0,0.0,1.7461618185043335,0.3805226385593414,0.0,0.745172917842865,0.0,0.0,10.0,26.0,4.0,1.0,0.0,0.1332951635122299,-7.644680976867676
PPVJDDSQAKGZLX-UHFFFAOYSA-N,PPVJDDSQAKGZLX,Cc1n[nH]c(=O)nc1NCCc1ccccc1,geom_drugs,True,batch7,-4.553690433502197,0.3777668178081512,2.0887787342071533,1.3529107570648191,2.084794521331787,0.7674838900566101,1.0,0.8454599976539612,0.8235294222831726,0.0,2.356264352798462,0.0,0.0456399321556091,2.9317471981048584,0.0,0.0464684218168258,0.4392816126346588,1.0,0.52236008644104,9.0,16.0,5.0,1.0,0.1778333336114883,0.2027330696582794,-4.553690433502197
PQEBHBVNPDENKZ-UHFFFAOYSA-N,PQEBHBVNPDENKZ,COc1cc(NC(=S)NC(C)(C)C)c(OC)cc1Cl,geom_drugs,True,batch7,-5.248446941375732,0.2383912354707718,4.12011194229126,4.33901834487915,0.9012175798416138,0.9629247188568116,0.9507184028625488,0.8073705434799194,0.5789473652839661,1.0,1.9000478982925415,0.0,0.0,5.518915176391602,0.3919222950935364,0.0,0.8025252223014832,0.0,0.0,5.0,14.0,2.0,3.0,0.0,0.150070309638977,-5.248446941375732
PQLBPTYEUQTVJR-UHFFFAOYSA-O,PQLBPTYEUQTVJR,OCC[NH2+]CCOc1ccccc1-c1ccccc1,geom_drugs,True,batch7,-2.8498382568359375,0.2224376052618026,4.016200542449951,5.204227447509766,2.1320507526397705,0.9113692045211792,0.8754252195358276,0.8195165395736694,0.5263158082962036,2.0,2.017134428024292,0.0,0.0008626016788184,7.371826648712158,0.0,0.1338044852018356,0.4541847109794616,0.0,0.0,2.0,15.0,1.0,1.0,0.0,0.2135941684246063,-2.8498382568359375
PQMGRVXQAFKVMO-UHFFFAOYSA-N,PQMGRVXQAFKVMO,Nc1cc([N+](=O)[O-])ccc1Nc1ccccc1,geom_drugs,True,batch7,-5.964468479156494,0.3717122077941894,3.376466751098633,3.862315416336059,1.5679495334625244,0.7310680747032166,0.9807174205780028,0.8932783007621765,0.6470588445663452,1.0,2.0630273818969727,0.0,0.0,5.703824043273926,0.3933518528938293,0.0,0.600040078163147,0.0,0.0,4.0,16.0,1.0,2.0,0.0706333369016647,0.144125685095787,-5.964468479156494
PQQFGPKGUVZXLN-UHFFFAOYSA-N,PQQFGPKGUVZXLN,CC(C)(C)c1cc(OC(=O)C2CCCC2)ccc1O,geom_drugs,True,batch7,-4.990314483642578,0.2752765715122223,1.889565110206604,3.477874279022217,2.3510966300964355,0.9332186579704284,1.0,1.0,0.7894737124443054,0.0,2.2058794498443604,0.0,0.0184804182499647,2.369260787963867,0.0,0.0439209230244159,1.0,0.0,0.0,7.0,26.0,2.0,1.0,0.0,0.2590498328208923,-4.990314483642578
PQSNGVIGWCGJFV-UHFFFAOYSA-N,PQSNGVIGWCGJFV,OCCNC(=S)Nc1ccc2c(c1)OCCO2,geom_drugs,True,batch7,-6.052070617675781,0.3355357646942138,1.8064993619918823,1.8377618789672852,2.932250499725342,0.7823368906974792,1.0,0.8454599976539612,0.7647058963775635,1.0,1.8896607160568235,0.0,0.0,6.122828483581543,0.097531683743,0.0,0.4411356747150421,0.0,0.0,4.0,16.0,4.0,5.0,0.036666665226221,0.6665616631507874,-6.052070617675781
PQWXBEVJLODOAS-UHFFFAOYSA-N,PQWXBEVJLODOAS,CCCn1nnnc1NCc1cccc(Cl)c1,geom_drugs,True,batch7,-4.860937118530273,0.3309901058673858,1.9682106971740725,3.373411178588867,2.576449155807495,0.8016917705535889,1.0,0.949233889579773,0.8235294222831726,0.0,2.3667125701904297,0.0,0.0,2.616600275039673,0.8402813673019409,0.0,0.5428578853607178,0.0,0.0,8.0,20.0,5.0,1.0,0.0,0.1994863450527191,-4.860937118530273
PRNUSDXNXCLDJY-UHFFFAOYSA-N,PRNUSDXNXCLDJY,CC(C)(C)c1cc(NC(=O)C2CCCO2)no1,geom_drugs,True,batch7,-5.068680763244629,0.325217992067337,0.7241514921188354,2.4260098934173584,2.7564730644226074,0.8097777962684631,1.0,1.0,1.0,0.0,2.2855629920959473,0.0,0.0,3.725735902786255,0.3021430671215057,0.0,0.1882945001125335,0.0,0.0,10.0,23.0,5.0,2.0,0.0726666674017906,0.1591177880764007,-5.068680763244629
PROQIPRRNZUXQM-UHFFFAOYSA-N,PROQIPRRNZUXQM,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,geom_drugs,True,batch7,-6.315850257873535,0.2565604746341705,2.179393768310547,3.6175765991210938,2.3473434448242188,0.9921433925628662,1.0,1.0,0.761904776096344,0.0,2.2213916778564453,0.0,0.0,3.1853396892547607,0.8368327617645264,0.0,0.285942405462265,0.0,0.0,7.0,28.0,1.0,3.0,0.0038333332631736,0.1422059237957,-6.315850257873535
PRPVSAZLTZROPD-UHFFFAOYSA-N,PRPVSAZLTZROPD,O=S(=O)(NN=C1CCCCCC1)c1ccccc1,geom_drugs,True,batch7,-5.397953510284424,0.2874453663825989,2.82464337348938,3.7236907482147217,1.9246604442596436,0.8745806217193604,1.0,0.9014156460762024,0.6111111044883728,0.0,2.352424383163452,0.0,0.0,5.329957485198975,0.2716482579708099,0.0,0.8176230192184448,0.0,0.0,6.0,20.0,2.0,0.0,0.0,0.1505893468856811,-5.397953510284424
PRRAZTBIWPOGEY-UHFFFAOYSA-N,PRRAZTBIWPOGEY,COc1nc(N=C(N)N)nc2c(C)cccc12,geom_drugs,True,batch7,-4.453762531280518,0.3738071620464325,3.149620294570923,2.386983871459961,1.670538306236267,0.739039421081543,0.998416543006897,0.8195165395736694,0.7058823704719543,1.0,1.889663577079773,0.0,0.0089978743344545,5.686042785644531,0.6345203518867493,0.0421860925853252,0.3670758306980133,0.0,0.0,3.0,14.0,3.0,1.0,0.3284166753292084,0.0941503196954727,-4.453762531280518
PSEOZXIJUNTMJP-UHFFFAOYSA-N,PSEOZXIJUNTMJP,C=C(C)C(=O)OC1(C(F)(F)F)Oc2cc(C)ccc2NC1=O,geom_drugs,True,batch7,-6.082889080047607,0.2802228927612304,1.2550705671310425,2.6887826919555664,3.044379234313965,0.9044874310493468,1.0,1.0,0.8636363744735718,0.0,2.1395862102508545,0.0,0.0105316387489438,1.985028386116028,0.0,0.0304647479206323,0.2297147512435913,0.0,0.0,10.0,20.0,5.0,3.0,0.0771666690707206,0.7667927145957947,-6.082889080047607
PSIIUYQKJREXOJ-UHFFFAOYSA-N,PSIIUYQKJREXOJ,Cc1ccc(C2C3=C(NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)cc1,geom_drugs,True,batch7,-4.218526363372803,0.2500021159648895,5.140500068664551,4.124578952789307,1.747558355331421,1.3179641962051392,1.0,0.8932783007621765,0.4000000059604645,0.0,2.209628105163574,0.0,0.0,2.971142053604126,0.708250105381012,0.0,0.7892670631408691,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.3941960334777832,-4.218526363372803
PSMQDNGIUXIPQH-UHFFFAOYSA-N,PSMQDNGIUXIPQH,Cc1nnsc1C(=O)NNc1c(Cl)cccc1Cl,geom_drugs,True,batch7,-5.000524044036865,0.308499276638031,1.9138846397399905,3.274062156677246,2.9476888179779053,0.8195842504501343,1.0,0.7076653242111206,0.7777777910232544,1.0,1.8336766958236697,0.0,0.0,2.0159878730773926,0.1340210288763046,0.0,0.4628604054450989,0.0,0.0,2.0,12.0,5.0,0.0,0.1151666641235351,0.1866350769996643,-5.000524044036865
PSOBQTLPAISQGD-VGOFMYFVSA-N,PSOBQTLPAISQGD,O=C1NC(=O)/C(=C\c2ccccc2Oc2ccc(F)c(F)c2)S1,geom_drugs,True,batch7,-4.106365203857422,0.2666884660720825,3.748425722122192,4.697438716888428,1.6597963571548462,0.9343082308769226,1.0,1.0,0.6086956262588501,0.0,2.209284782409668,0.0,0.0,9.03041934967041,0.1080909222364425,0.0,0.6181890368461609,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.4218786358833313,-4.106365203857422
PSRVUVUMKSULAL-UHFFFAOYSA-N,PSRVUVUMKSULAL,Cc1cccc(C(C)C)c1NC(=O)c1cc2ccccc2o1,geom_drugs,True,batch7,-5.709675312042236,0.2439878284931183,3.74338173866272,3.940293312072754,1.5056408643722534,0.9993404746055604,0.9928296208381652,0.7935730814933777,0.5454545617103577,1.0,2.026921272277832,0.0,0.0,4.676638126373291,0.2178460508584976,0.0,0.6447187066078186,0.0,0.0,8.0,14.0,3.0,1.0,0.0,0.1102413758635521,-5.709675312042236
PSXVDMNFKGQLDW-UHFFFAOYSA-N,PSXVDMNFKGQLDW,COCCNC(=O)CN1CCOc2ccccc21,geom_drugs,True,batch7,-4.703915119171143,0.3034233152866363,3.270970106124878,3.821467161178589,1.594280481338501,0.8437275886535645,1.0,0.8276538848876953,0.6111111044883728,0.0,2.238445281982422,0.0,0.0,3.0514719486236572,0.550385057926178,0.0,0.8254575133323669,0.0,0.0,4.0,19.0,4.0,3.0,0.0,0.2844952642917633,-4.703915119171143
PSXXAJCPMIFXQG-UHFFFAOYSA-N,PSXXAJCPMIFXQG,Cc1ccc(NC(=O)c2noc3c2CCC3)cc1C,geom_drugs,True,batch7,-5.186410903930664,0.298997551202774,2.138604640960694,3.4885241985321045,2.137705087661743,0.851584255695343,1.0,0.9192217588424684,0.7368420958518982,0.0,2.335674524307251,0.0,0.0,3.301384687423706,0.0,0.0,0.6243321299552917,0.0,0.0,3.0,17.0,4.0,2.0,0.0,0.1698518991470337,-5.186410903930664
PSYSYTPDDWFSGK-UHFFFAOYSA-N,PSYSYTPDDWFSGK,CCc1ccc(C(=O)NNc2ccc(F)cc2F)cc1,geom_drugs,True,batch7,-6.094542980194092,0.278691291809082,0.3371569216251373,2.059376001358032,3.2452287673950195,0.8718852996826172,1.0,1.0,0.800000011920929,1.0,2.043682336807251,0.0,0.0,1.4017449617385864,0.5999139547348022,0.0,1.0,0.0,0.0,3.0,17.0,3.0,0.0,0.0,0.1457629799842834,-6.094542980194092
PTDLDMXOZGCGOC-UHFFFAOYSA-N,PTDLDMXOZGCGOC,CCOc1ncccc1C(=O)Nc1ncc(C)s1,geom_drugs,True,batch7,-4.493889331817627,0.3238367736339569,2.7715909481048584,4.059938907623291,2.4231996536254883,0.8117562532424927,1.0,0.7198113203048706,0.7222222089767456,0.0,2.215538263320923,0.0,0.0,3.7140471935272217,0.3510715365409851,0.0,0.4770873188972473,0.0,0.0,3.0,13.0,4.0,0.0,0.0548000000417232,0.1543873995542526,-4.493889331817627
PTHGOTKNHHIFDS-UHFFFAOYSA-N,PTHGOTKNHHIFDS,O=C(O)c1ccc(Cl)cc1NC(=O)C1CCCO1,geom_drugs,True,batch7,-4.070703983306885,0.3149867355823517,3.8871822357177734,3.1085031032562256,0.9944328665733336,0.797304630279541,0.9231365323066713,0.7238799929618835,0.5555555820465088,0.0,2.48229718208313,0.0,0.0,2.004645824432373,0.5784699320793152,0.0,0.4617942273616791,0.0,0.0,7.0,15.0,3.0,3.0,0.1562999933958053,0.1368677318096161,-4.070703983306885
PTIKRRAXGXNRTQ-UHFFFAOYSA-N,PTIKRRAXGXNRTQ,COc1nccc(C(F)(F)F)c1C(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch7,-4.639983177185059,0.2590231299400329,3.9527924060821538,3.919109582901001,1.143258571624756,0.911512553691864,0.9754457473754884,0.8320979475975037,0.5454545617103577,1.0,1.9359010457992551,0.0,0.0044767488725483,5.154510021209717,0.5027263760566711,0.0116339139640331,0.5503677725791931,0.0,0.0,2.0,14.0,2.0,2.0,0.0,0.1569617688655853,-4.639983177185059
PTRMNHWCSYMLGT-UHFFFAOYSA-N,PTRMNHWCSYMLGT,O=C(NC1CCCCC1)n1c(=O)oc2ccc(Cl)cc21,geom_drugs,True,batch7,-5.890660285949707,0.2883655726909637,0.4280586540699005,1.7556533813476562,3.2698283195495605,0.8914982080459595,1.0,1.0,0.8999999761581421,0.0,2.3727192878723145,0.0,0.017996160313487,2.363504409790039,0.0,0.0428727641701698,0.3656413853168487,0.0,0.0,7.0,19.0,5.0,2.0,0.0706666633486747,0.3543380796909332,-5.890660285949707
PTTCXIMECHPBJX-UHFFFAOYSA-N,PTTCXIMECHPBJX,CCCNC(C)(C)C(=O)Nc1ccccc1C,geom_drugs,True,batch7,-5.855283260345459,0.2927307486534118,1.731690764427185,3.311133623123169,2.64976167678833,0.8740358352661133,1.0,1.0,0.8235294222831726,0.0,2.10422945022583,0.0,0.0111907087266445,5.785290241241455,0.0,0.1190046668052673,0.7802424430847168,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.1217518746852874,-5.855283260345459
PTUJECVYMIOYMK-UHFFFAOYSA-N,PTUJECVYMIOYMK,Clc1ccc(CN2CCN(c3ccccc3)CC2)cn1,geom_drugs,True,batch7,-5.991572380065918,0.3226335644721985,2.789656162261963,2.2926576137542725,1.3468247652053833,0.9468960762023926,1.0,1.0,0.6499999761581421,0.0,2.3125743865966797,0.0,0.1307567059993744,3.678180456161499,0.3440292477607727,0.1384490728378296,0.3626016974449157,0.0,0.0,7.0,26.0,2.0,2.0,0.0,0.1280180066823959,-5.991572380065918
PTULHSNFKGQOAW-UHFFFAOYSA-N,PTULHSNFKGQOAW,Cc1ccc2c(c1)Oc1ccc([N+](=O)[O-])cc1C(=O)N2,geom_drugs,True,batch7,-6.036508560180664,0.317058652639389,4.078871250152588,3.940783739089966,0.8953866958618164,0.8071684837341309,1.0,0.8932783007621765,0.6000000238418579,1.0,1.7340996265411377,0.0,0.0,5.512119293212891,0.6096306443214417,0.0,0.874042809009552,0.0,0.0,4.0,16.0,2.0,1.0,0.1192777752876281,0.1403680294752121,-6.036508560180664
PTYIYJLJTWHXJU-UHFFFAOYSA-N,PTYIYJLJTWHXJU,O=C1C=C(Nc2cccc(Cl)c2)CC(c2ccco2)C1,geom_drugs,True,batch7,-6.5236992835998535,0.2565482556819916,3.806952714920044,4.698511600494385,1.675308108329773,0.9014480113983154,1.0,0.9192217588424684,0.6000000238418579,2.0,1.6328656673431396,0.0,0.0,5.517299652099609,0.0,0.0,0.7224764823913574,0.0,0.0,5.0,16.0,2.0,3.0,0.0,0.1323835998773574,-6.5236992835998535
PTYMXQFJQXGFHB-UHFFFAOYSA-N,PTYMXQFJQXGFHB,CC(Cc1ccccc1)C(=O)NCc1ccccn1,geom_drugs,True,batch7,-5.800238132476807,0.2787772417068481,1.8673641681671145,1.4087567329406738,2.6145637035369873,0.8953691720962524,1.0,1.0,0.7894737124443054,0.0,2.200450897216797,0.0,0.0,1.96976637840271,0.549652099609375,0.0,0.2010807693004608,0.0,0.0,13.0,26.0,2.0,1.0,0.0,0.2412067204713821,-5.800238132476807
PUBJLPSUSJUXNG-UHFFFAOYSA-N,PUBJLPSUSJUXNG,Cc1noc(N)c1C(=O)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch7,-6.33482551574707,0.3070802092552185,3.1244161128997803,4.050804615020752,2.7508225440979004,0.7663369178771973,0.8757405281066895,0.7323927283287048,0.6111111044883728,2.0,1.8767328262329104,0.0,0.0,5.048304557800293,0.1792327165603637,0.0,0.6718415021896362,0.0,0.0,3.0,12.0,2.0,1.0,0.1410000026226043,0.1808320730924606,-6.33482551574707
PUJHITBRARRZMS-UHFFFAOYSA-O,PUJHITBRARRZMS,COc1ccc2c(c1)cc1n2CCN=C1[NH2+]CCO,geom_drugs,True,batch7,-6.908392906188965,0.2976237833499908,2.01106333732605,3.569814920425415,2.6068525314331055,0.8616200685501099,1.0,1.0,0.8421052694320679,2.0,1.80642831325531,0.0,0.0531670749187469,5.19687557220459,0.3270634710788727,0.1440726220607757,0.5161604881286621,0.0,0.0,5.0,21.0,4.0,2.0,0.0447999984025955,0.1233962401747703,-6.908392906188965
PUKFJVVJDONKFK-UHFFFAOYSA-N,PUKFJVVJDONKFK,S=C(NCC1CCCO1)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-4.80537223815918,0.2434688955545425,4.110278606414795,5.3596954345703125,2.207972764968872,1.0089175701141355,0.9944078922271729,0.676061749458313,0.5,1.0,1.942969799041748,0.0,0.0,4.372175693511963,0.2120970487594604,0.0,0.7954534292221069,0.0,0.0,4.0,13.0,3.0,2.0,0.0,0.1558061987161636,-4.80537223815918
PUMMTXSQJCWDBZ-UHFFFAOYSA-N,PUMMTXSQJCWDBZ,Cc1occc1C(=O)NNC(=O)C1CCCC1,geom_drugs,True,batch7,-5.280600070953369,0.3428401947021484,2.265369176864624,1.4906569719314575,2.6774861812591553,0.7858351469039917,1.0,0.8235852122306824,0.7058823704719543,0.0,2.1477713584899902,0.0,0.0,2.4553372859954834,0.7067123651504517,0.0,0.6105795502662659,0.0,0.0,7.0,17.0,4.0,1.0,0.151199996471405,0.1986324787139892,-5.280600070953369
PUULLVSJRVFHAN-UHFFFAOYSA-N,PUULLVSJRVFHAN,Cc1ccc(NC2=CC(=O)CC(c3ccccc3)C2)cc1,geom_drugs,True,batch7,-6.221373558044434,0.249348297715187,3.8788039684295654,5.115749835968018,2.100093364715576,0.9712688326835632,1.0,0.9711086750030518,0.523809552192688,1.0,1.7863105535507202,0.0,0.0,6.150006294250488,0.0,0.0,1.0,0.0,0.0,0.0,19.0,1.0,1.0,0.0,0.1590735614299774,-6.221373558044434
PUVFYGQJWJOYKQ-UHFFFAOYSA-N,PUVFYGQJWJOYKQ,O=C(Nc1ccccc1)NC1CC2CCC(C1)N2,geom_drugs,True,batch7,-5.97910213470459,0.3293626010417938,0.2106333374977111,1.7535431385040283,3.387407064437866,0.8435268998146057,1.0,1.0,0.8888888955116272,0.0,2.2301158905029297,0.0,0.057384543120861,1.638514280319214,0.8824160099029541,0.1055658012628555,1.0,1.0,0.867260754108429,6.0,20.0,4.0,3.0,0.0,0.1334929317235946,-5.97910213470459
PVBZSEMJXZETBJ-OBGWFSINSA-N,PVBZSEMJXZETBJ,CC(C)NC(=S)N/N=C1\CCCCC1C1CCCCC1,geom_drugs,True,batch7,-4.299177646636963,0.2513150870800018,4.429545879364014,4.050273418426514,3.315152406692505,1.0754982233047483,1.0,1.0,0.6000000238418579,0.0,2.342050552368164,0.0,0.0,6.032115459442139,0.2086583226919174,0.0,0.2232748717069625,0.0,0.0,14.0,29.0,0.0,0.0,0.0,1.0,-4.299177646636963
PVLIYOQYZLRABU-UHFFFAOYSA-N,PVLIYOQYZLRABU,S=c1nc(-c2ccccc2)n(CCN2CCOCC2)c2c1CCCC2,geom_drugs,True,batch7,-4.173550128936768,0.2522418200969696,4.603574752807617,4.817033290863037,1.1078420877456665,1.1926021575927734,0.9943947792053224,0.8714034557342529,0.4399999976158142,0.0,2.224555730819702,0.0,0.007914463058114,5.897738456726074,0.2683034837245941,0.0976399853825569,0.4483624398708343,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1561425179243087,-4.173550128936768
PVOBPUVNYIESFT-UHFFFAOYSA-N,PVOBPUVNYIESFT,CC(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,geom_drugs,True,batch7,-5.469424724578857,0.2283373773097992,4.13148307800293,3.219121217727661,1.3122189044952393,0.9493619799613952,0.9002426862716675,0.5722878575325012,0.523809552192688,1.0,1.843120574951172,0.0,0.0,4.4628777503967285,0.6662107110023499,0.0,0.184678241610527,0.0,0.0,4.0,11.0,4.0,1.0,0.0,0.1434080898761749,-5.469424724578857
PVQKVWHUKMQJIS-UHFFFAOYSA-N,PVQKVWHUKMQJIS,CC1CCCC(NC(=S)NC(=O)c2ccccc2Br)C1C,geom_drugs,True,batch7,-5.32660436630249,0.2415662705898285,4.057567596435547,3.970417737960815,1.4677542448043823,1.0671541690826416,1.0,1.0,0.5714285969734192,1.0,1.9767403602600095,0.0,0.0,6.027871131896973,0.4034391641616821,0.0,0.5084209442138672,0.0,0.0,8.0,24.0,2.0,1.0,0.0,0.1362088322639465,-5.32660436630249
PWANRNMNNKDSDP-UHFFFAOYSA-N,PWANRNMNNKDSDP,CC(C)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,geom_drugs,True,batch7,-5.344099998474121,0.2690823674201965,3.2825632095336914,4.241540908813477,1.9184461832046509,0.9251613020896912,1.0,1.0,0.6499999761581421,0.0,2.264693021774292,0.0,0.0,7.447617053985596,0.1499165892601013,0.0,0.5145040154457092,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1732075959444046,-5.344099998474121
PWCCIYWPJXPVPL-UHFFFAOYSA-N,PWCCIYWPJXPVPL,CC(=O)c1cccc(NC(=O)N2CCCCCC2)c1,geom_drugs,True,batch7,-6.216941833496094,0.2838393449783325,2.0925633907318115,3.5941431522369385,2.5364296436309814,0.904401421546936,1.0,1.0,0.7894737124443054,0.0,2.37548565864563,0.0,0.0185022875666618,2.3990073204040527,0.0,0.0434425249695777,0.8333226442337036,0.0,0.0,10.0,26.0,3.0,2.0,0.0,0.1631714403629303,-6.216941833496094
PWFIPMZVDFKVKZ-UHFFFAOYSA-N,PWFIPMZVDFKVKZ,CCOc1ccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2CCCC3)cc1,geom_drugs,True,batch7,-6.322922229766846,0.2401237040758133,3.821969747543335,4.867666244506836,2.328845500946045,1.176602125167847,1.0,1.0,0.5384615659713745,1.0,1.9493499994277952,0.0,0.0,5.60085916519165,0.3276830017566681,0.0,0.8341691493988037,0.0,0.0,7.0,23.0,3.0,2.0,0.0,0.1824511736631393,-6.322922229766846
PWHUWLSODSAVDE-UHFFFAOYSA-N,PWHUWLSODSAVDE,O=C1NC2(Nc3ccccc31)C(=O)Nc1ccc(Br)cc12,geom_drugs,True,batch7,-7.5253472328186035,0.2737678289413452,1.6255061626434326,2.983261823654175,2.583141326904297,0.8829247355461121,1.0,1.0,0.8571428656578064,1.0,1.7996761798858645,0.0,0.0,3.432027816772461,0.4110397100448608,0.0,1.0,0.0,0.0,5.0,18.0,5.0,3.0,0.1704999953508377,0.2448572069406509,-7.5253472328186035
PWIHETOXJJPPDG-UHFFFAOYSA-N,PWIHETOXJJPPDG,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccco1,geom_drugs,True,batch7,-4.279816627502441,0.2462361752986908,3.974401473999023,4.813324451446533,1.7785210609436035,0.935197114944458,0.9190678596496582,0.7198113203048706,0.523809552192688,0.0,2.259875535964966,0.0,0.0,3.0938055515289307,0.0,0.0,0.3823373913764953,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1363415420055389,-4.279816627502441
PWLUYWICKNOGTH-UHFFFAOYSA-N,PWLUYWICKNOGTH,CC(NS(=O)(=O)c1ccccc1Cl)C1CC2CCC1C2,geom_drugs,True,batch7,-6.481164932250977,0.2575202584266662,0.9972546100616456,2.5125410556793213,3.0431346893310547,0.9842293858528136,1.0,1.0,0.800000011920929,0.0,2.390437126159668,0.0,0.0,1.4165644645690918,0.6093443632125854,0.0,1.0,0.0,0.0,4.0,25.0,3.0,0.0,0.0,0.3433990478515625,-6.481164932250977
PXDJSUVMLSUBMG-UHFFFAOYSA-N,PXDJSUVMLSUBMG,O=[N+]([O-])c1ccc(N2CCCC2)cc1N1CCCC1,geom_drugs,True,batch7,-5.64415168762207,0.2861767113208771,3.617490291595459,4.033008098602295,1.3051645755767822,0.8773906826972961,1.0,1.0,0.5789473652839661,0.0,2.280491590499878,0.0,0.0,5.159868240356445,0.235124722123146,0.0,0.8459703326225281,0.0,0.0,7.0,21.0,1.0,1.0,0.0,0.2331679016351699,-5.64415168762207
PXKQPHKMDSKKAF-UHFFFAOYSA-N,PXKQPHKMDSKKAF,CC(SCc1ccccc1)C(=O)Nc1ccccc1,geom_drugs,True,batch7,-5.507659912109375,0.2612698972225189,3.420445203781128,1.98967182636261,0.976111888885498,0.91756272315979,1.0,0.9711086750030518,0.5789473652839661,1.0,1.8798226118087769,0.0,0.0,3.9640238285064697,0.7866169810295105,0.0,0.62715744972229,1.0,0.9991530776023864,8.0,19.0,0.0,1.0,0.0,0.1965077817440033,-5.507659912109375
PXNMZSDHTYSSBD-UHFFFAOYSA-N,PXNMZSDHTYSSBD,Cc1c(CC(=O)Nc2ccc(Cl)cc2)sc2ccc(Cl)cc12,geom_drugs,True,batch7,-5.925910472869873,0.2537455558776855,1.482325553894043,1.7491346597671509,3.2498462200164795,1.0230824947357178,1.0,1.0,0.6363636255264282,0.0,2.2410731315612793,0.0,0.0,2.090989589691162,0.5921856760978699,0.0,0.7342389822006226,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1406524330377578,-5.925910472869873
PXPDQLFFTMJSNY-UHFFFAOYSA-N,PXPDQLFFTMJSNY,Cc1ccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1C,geom_drugs,True,batch7,-5.858911037445068,0.2400235384702682,3.6690480709075928,3.873134136199951,1.882082223892212,1.2380788326263428,1.0,1.0,0.5769230723381042,1.0,2.0343005657196045,0.0,0.0,5.10455846786499,0.4741185009479522,0.0,0.8578963875770569,0.0,0.0,2.0,22.0,2.0,2.0,0.0,0.1931298524141311,-5.858911037445068
PXQIPEAKCPMBEM-UHFFFAOYSA-N,PXQIPEAKCPMBEM,CCc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O,geom_drugs,True,batch7,-5.636571884155273,0.2812843918800354,3.1143124103546143,3.7703590393066406,1.6018896102905271,0.9456057548522948,1.0,1.0,0.6499999761581421,1.0,1.9934937953948977,0.0,0.0604771450161933,4.2930169105529785,0.4184707999229431,0.0815272182226181,0.9113958477973938,0.0,0.0,8.0,20.0,2.0,2.0,0.0,0.1014584898948669,-5.636571884155273
PXSZMMUKDQJRQY-UKTHLTGXSA-N,PXSZMMUKDQJRQY,Cc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1,geom_drugs,True,batch7,-6.298588275909424,0.3223102688789367,1.8558133840560913,3.2584915161132812,2.1739628314971924,0.837390661239624,1.0,0.9670400023460388,0.800000011920929,0.0,2.2302117347717285,0.0,0.0336489081382751,2.1278204917907715,0.3010799288749695,0.0448522083461284,0.7015554308891296,0.0,0.0,1.0,16.0,5.0,2.0,0.0425000004470348,0.2080491632223129,-6.298588275909424
PXYRSQGMTXMBNP-UHFFFAOYSA-N,PXYRSQGMTXMBNP,Cc1ccc(NC(=O)C2=NNC(=O)CC2)cc1F,geom_drugs,True,batch7,-5.6179399490356445,0.3469542562961578,0.682879626750946,1.3965497016906738,3.193946123123169,0.7678279280662537,1.0,0.9670400023460388,0.8333333134651184,1.0,2.0891377925872803,0.0,0.0,1.9301949739456177,0.0016371839446946,0.0,0.7533749938011169,0.0,0.0,3.0,17.0,4.0,1.0,0.1407999992370605,0.1319035440683365,-5.6179399490356445
PXZMNOPHXVTGKE-UHFFFAOYSA-N,PXZMNOPHXVTGKE,CN1CCN(c2nc(-c3cc4ccccc4o3)cs2)CC1,geom_drugs,True,batch7,-5.888531684875488,0.3229081332683563,1.864158272743225,2.9705185890197754,2.8239967823028564,0.956559121608734,1.0,1.0,0.7142857313156128,0.0,2.3218283653259277,0.0,0.1356641799211502,3.1548519134521484,0.7830719947814941,0.1357333362102508,0.7571837306022644,0.0,0.0,7.0,21.0,4.0,3.0,0.0,0.1783007234334945,-5.888531684875488
PYLSWXYTNIMYDR-UHFFFAOYSA-O,PYLSWXYTNIMYDR,Cc1cc(C)cc(C(=O)N(CCc2ccccc2)C2CC3CCC(C2)[NH+]3C)c1,geom_drugs,True,batch7,-4.768479824066162,0.2909616231918335,3.8188326358795166,4.059182643890381,1.3902891874313354,1.3683154582977295,1.0,1.0,0.4642857015132904,0.0,2.208334445953369,0.0,0.0910249128937721,2.0177953243255615,0.5674751400947571,0.1290932744741439,0.4525133967399597,0.0,0.0,13.0,27.0,3.0,2.0,0.0,0.1739296317100525,-4.768479824066162
PYNLBOOPIUIEDP-UHFFFAOYSA-N,PYNLBOOPIUIEDP,Fc1ccc(N2CN(Cc3cccnc3)CNC2=S)cc1,geom_drugs,True,batch7,-5.8572258949279785,0.2561204433441162,2.7766547203063965,3.0482349395751953,1.3794186115264893,0.9366308450698853,1.0,0.9232904314994812,0.6190476417541504,1.0,1.872645139694214,0.0,0.0,4.938351154327393,0.2059228420257568,0.0,0.6658906936645508,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.1462429165840149,-5.8572258949279785
PYPKPESXAFIXLK-UHFFFAOYSA-N,PYPKPESXAFIXLK,Cc1cc(C)nc(NC(=O)c2ccc(Cl)c(Cl)c2)n1,geom_drugs,True,batch7,-5.146249294281006,0.2537160217761993,4.3718109130859375,3.808062076568603,0.1881009340286255,0.8649175763130188,0.8866854310035706,0.7692810893058777,0.5789473652839661,1.0,1.9368486404418943,0.0,0.0,4.363274097442627,0.3922200202941894,0.0,0.7357656359672546,0.0,0.0,6.0,12.0,2.0,0.0,0.0,0.2159421443939209,-5.146249294281006
PYPWTMLSTCMTBH-UHFFFAOYSA-N,PYPWTMLSTCMTBH,CC(=O)c1ccc(NC(=O)c2ccn[nH]2)cc1,geom_drugs,True,batch7,-5.844069480895996,0.3667152523994446,1.80332612991333,1.787729263305664,2.0720438957214355,0.7308387160301208,1.0,0.9192217588424684,0.8235294222831726,2.0,1.7185596227645874,0.0,0.0,2.728910207748413,0.6771835684776306,0.0,0.6531438231468201,1.0,0.3996674120426178,6.0,17.0,4.0,1.0,0.1979999989271164,0.1240478828549385,-5.844069480895996
PYTKEDUGZBYZCZ-UHFFFAOYSA-N,PYTKEDUGZBYZCZ,CC(C)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch7,-4.977603435516357,0.291651040315628,3.683852195739746,4.146589756011963,1.3428889513015747,1.2360143661499023,1.0,1.0,0.5199999809265137,0.0,2.239064931869507,0.0,0.0925024077296257,3.6196327209472656,0.6148003935813904,0.0966655984520912,1.0,0.0,0.0,6.0,23.0,3.0,3.0,0.0,0.1210784763097763,-4.977603435516357
PYUUHNXQIWPYLX-UHFFFAOYSA-N,PYUUHNXQIWPYLX,CCOC(=O)c1c(NC(=S)NC)sc2c1CCCC2,geom_drugs,True,batch7,-4.790510177612305,0.2737284898757934,3.351020336151123,4.233997344970703,1.9026461839675903,0.9290035963058472,1.0,0.8714034557342529,0.6842105388641357,1.0,1.7706485986709597,0.0,0.0348505787551403,4.262515544891357,0.4716367721557617,0.0462150052189827,0.8645373582839966,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.312370091676712,-4.790510177612305
PYVFWTPEBMRKSR-UHFFFAOYSA-N,PYVFWTPEBMRKSR,Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2,geom_drugs,True,batch7,-6.158879280090332,0.2638052403926849,2.697469711303711,2.016770124435425,2.3218021392822266,0.9468387365341188,1.0,1.0,0.6666666865348816,0.0,2.315958023071289,0.0,0.0,6.179890155792236,0.6531662344932556,0.0,0.5103853344917297,0.0,0.0,10.0,20.0,2.0,1.0,0.0,0.125015914440155,-6.158879280090332
PYWUOLZZEYYVMZ-UHFFFAOYSA-N,PYWUOLZZEYYVMZ,Cc1noc(C(=O)Nc2ccc(C#N)cc2)c1Cl,geom_drugs,True,batch7,-5.441924571990967,0.3567255735397339,1.0617554187774658,1.3242156505584717,2.842467784881592,0.7681146860122681,1.0,1.0,0.8888888955116272,0.0,2.515878438949585,0.0,0.0,2.4381868839263916,0.0,0.0,0.5938001275062561,0.0,0.0,3.0,15.0,4.0,2.0,0.2522666752338409,0.1969546526670456,-5.441924571990967
PYZOOCLHHPPUGM-UHFFFAOYSA-N,PYZOOCLHHPPUGM,CC(=O)c1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1,geom_drugs,True,batch7,-5.180715560913086,0.2611736357212066,5.220749855041504,5.34300422668457,0.3307827413082123,0.8861649036407471,0.9150460958480836,0.7716982960700989,0.4347825944423675,0.0,2.2091422080993652,0.0,0.0,6.1510233879089355,0.2660765647888183,0.0,0.4653449058532715,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.6391509175300598,-5.180715560913086
PZAHHNJMZSBCEU-BZOBAROVSA-N,PZAHHNJMZSBCEU,C/C(NC(=O)c1cccc(F)c1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C,geom_drugs,True,batch7,-5.815518856048584,0.2632589638233185,1.174885630607605,2.490633726119995,3.297327041625977,0.9494480490684508,1.0,1.0,0.8095238208770752,0.0,2.242927312850952,0.0,0.0,3.373534679412842,0.0,0.0,0.6893311142921448,0.0,0.0,10.0,26.0,3.0,0.0,0.0,0.3110122382640838,-5.815518856048584
PZPGWSMHSGZFBT-UHFFFAOYSA-N,PZPGWSMHSGZFBT,O=C(CSc1ncccn1)NCc1ccccc1,geom_drugs,True,batch7,-5.53823184967041,0.314241349697113,2.040940523147583,3.362626552581787,2.6751489639282227,0.8260645270347595,1.0,0.7238799929618835,0.6666666865348816,0.0,2.147543430328369,0.0,0.0,3.1268231868743896,0.5167493224143982,0.0,0.9235072135925292,0.0,0.0,4.0,15.0,4.0,1.0,0.0,0.1897330433130264,-5.53823184967041
PZTINGZPRMTCLV-UHFFFAOYSA-N,PZTINGZPRMTCLV,COCc1cc(NC(C)C)nc(-c2ccccc2)n1,geom_drugs,True,batch7,-5.564229488372803,0.2667118012905121,3.013571262359619,4.027690887451172,2.07431960105896,0.9009892344474792,1.0,0.9670400023460388,0.6842105388641357,1.0,1.760628581047058,0.0,0.0,5.563735008239746,0.0,0.0,0.4992199540138244,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.3833996951580047,-5.564229488372803
QAAHBMZEJMYEBW-UHFFFAOYSA-N,QAAHBMZEJMYEBW,Cc1csc(SCC(=O)NCc2ccccc2)n1,geom_drugs,True,batch7,-4.838278770446777,0.275732159614563,2.0029828548431396,3.5189480781555176,2.548303604125977,0.8646021485328674,0.974124550819397,0.59416264295578,0.6666666865348816,1.0,1.9431043863296509,0.0,0.0,3.8687140941619873,0.0,0.0,0.4420791268348694,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.1331942677497863,-4.838278770446777
QAGMSGKJIFYBFO-UHFFFAOYSA-N,QAGMSGKJIFYBFO,Cc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1,geom_drugs,True,batch7,-5.703913688659668,0.3013190925121307,1.5206528902053833,2.821115016937256,2.775252103805542,0.8606738448143005,1.0,1.0,0.9444444179534912,0.0,2.11389684677124,0.0,0.0158620402216911,1.6653258800506592,0.4565941393375397,0.0285807959735393,0.8423833250999451,0.0,0.0,8.0,23.0,5.0,1.0,0.0,0.4236240088939667,-5.703913688659668
QAIGDDZGGCZOMV-MBIQTGHCSA-N,QAIGDDZGGCZOMV,O=C(NC1CCCCC1)[C@@H]1CSC2c3ccccc3C(=O)N21,geom_drugs,True,batch7,-7.070468902587891,0.2542652785778045,1.5983378887176514,1.000514030456543,2.166881561279297,1.0161147117614746,1.0,1.0,0.7727272510528564,0.0,2.17592453956604,0.0,0.0,1.6965487003326416,0.4523710906505584,0.0,0.6948621869087219,1.0,0.6585714221000671,6.0,20.0,4.0,2.0,0.0,0.1583197563886642,-7.070468902587891
QAOJQSAMAWKLDW-UHFFFAOYSA-N,QAOJQSAMAWKLDW,CCOc1cccc(NC(=O)Cc2cccs2)c1,geom_drugs,True,batch7,-5.257898807525635,0.2902966141700744,2.5307371616363525,3.56294846534729,1.9105477333068848,0.8492329716682434,1.0,0.9711086750030518,0.7222222089767456,1.0,2.046842575073242,0.0,0.0,4.330918312072754,0.3813122510910034,0.0,0.2403181791305542,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1742637306451797,-5.257898807525635
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QAZGOWBHQPVGQC-UHFFFAOYSA-N,QAZGOWBHQPVGQC,O=C(NCCSCc1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch7,-5.260282516479492,0.266120433807373,0.6667656898498535,2.2084157466888428,3.025026321411133,0.9366308450698853,1.0,1.0,0.800000011920929,0.0,2.391822338104248,0.0,0.0,3.272974967956543,0.0,0.0,0.562181293964386,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.2186778634786605,-5.260282516479492
QBBUOJIPMSQENA-UHFFFAOYSA-N,QBBUOJIPMSQENA,O=S(=O)(NCc1ccc(Cl)cc1Cl)c1cccs1,geom_drugs,True,batch7,-5.515914440155029,0.2941224873065948,2.1288678646087646,3.2856028079986572,2.786987066268921,0.8607885241508484,1.0,0.6719930768013,0.6666666865348816,0.0,2.536548852920532,0.0,0.0,1.637129783630371,0.4640603363513946,0.0,1.0,0.0,0.0,3.0,13.0,3.0,0.0,0.0,0.2593406736850738,-5.515914440155029
QBCCORCLNNKVEQ-UHFFFAOYSA-O,QBCCORCLNNKVEQ,O=C(c1ccco1)N1CC[NH+](Cc2cccc3ccccc23)CC1,geom_drugs,True,batch7,-6.014145851135254,0.3136616349220276,3.738812923431397,3.360966920852661,2.046734571456909,1.08332622051239,1.0,0.949233889579773,0.5416666865348816,0.0,2.282435655593872,0.0,0.1389968395233154,3.2998206615448,0.7551992535591125,0.1393435299396515,0.5750647783279419,0.0,0.0,6.0,20.0,4.0,3.0,0.0,0.1589522063732147,-6.014145851135254
QBJVQWUEWBTBFV-UHFFFAOYSA-N,QBJVQWUEWBTBFV,S=C1NCCOCCOCCOCCOCCN1,geom_drugs,True,batch7,-3.2156989574432373,0.0871408283710479,6.60429573059082,5.204926013946533,-1.0362199544906616,0.9207168221473694,0.3072060942649841,0.2512973845005035,0.1666666716337204,1.0,1.970031976699829,0.0,0.0,5.3081231117248535,0.7961604595184326,0.0,0.8215866088867188,2.0,1.0016251802444458,8.0,6.0,1.0,5.0,0.0027222221251577,0.1713792383670807,-3.2156989574432373
QBWFREIGPBSGEW-UHFFFAOYSA-N,QBWFREIGPBSGEW,Cc1csc(SCC(=O)Nc2ccccc2)n1,geom_drugs,True,batch7,-5.149205684661865,0.3303666710853576,2.0240094661712646,3.0900254249572754,3.064937114715576,0.8025519847869873,1.0,0.6241747736930847,0.6470588445663452,0.0,2.1990582942962646,0.0,0.0,3.7571816444396977,0.0,0.0,0.7189446091651917,0.0,0.0,3.0,13.0,3.0,0.0,0.0,0.1442597061395645,-5.149205684661865
QBXHUZJZYDSLRH-RUDMXATFSA-N,QBXHUZJZYDSLRH,CCCN(C/C=C/I)C1CCc2cccc(O)c2C1,geom_drugs,True,batch7,-4.970953941345215,0.2439480870962143,2.2122817039489746,3.409676313400269,2.2561075687408447,1.0202723741531372,1.0,1.0,0.7368420958518982,1.0,1.665607452392578,0.0,0.0,4.643317222595215,0.5377295613288879,0.0,1.0,0.0,0.0,17.0,31.0,1.0,1.0,0.0,0.0952660143375396,-4.970953941345215
QBZSFHYSVBGIST-UHFFFAOYSA-N,QBZSFHYSVBGIST,Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)NC1CC1,geom_drugs,True,batch7,-5.245371341705322,0.241268053650856,4.013210773468018,3.4227213859558105,1.7323439121246338,1.0772186517715454,1.0,0.9808375239372252,0.5,1.0,1.8862696886062624,0.0,0.0,5.420384883880615,0.5665943622589111,0.0,0.513945460319519,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.1991586834192276,-5.245371341705322
QBZWEEZHPPHSQZ-UHFFFAOYSA-N,QBZWEEZHPPHSQZ,C=COCCn1c(C)c(C(C)=O)c2cc(O)ccc21,geom_drugs,True,batch7,-3.781223773956299,0.1863577514886856,4.7287421226501465,4.929081916809082,1.0723601579666138,0.8782508969306946,0.6022530794143677,0.520400881767273,0.3684210479259491,0.0,2.25935435295105,0.0,0.0,2.675463914871216,0.0,0.0,1.0,0.0,0.0,1.0,9.0,1.0,2.0,0.0,0.2312112599611282,-3.781223773956299
QCAZREKATBDQDX-UHFFFAOYSA-N,QCAZREKATBDQDX,CC(=O)N1CCC(=O)Nc2ccc([N+](=O)[O-])cc21,geom_drugs,True,batch7,-5.664798259735107,0.3077957332134247,3.93323016166687,3.331027030944824,1.6455554962158203,0.7528601884841919,0.7552096247673035,0.520400881767273,0.5555555820465088,0.0,2.258538007736206,0.0,0.0,1.2103344202041626,0.7624750137329102,0.0,0.8479716181755066,0.0,0.0,2.0,9.0,4.0,2.0,0.3100000023841858,0.3451274335384369,-5.664798259735107
QCCYQSLOIUJWES-FYWRMAATSA-N,QCCYQSLOIUJWES,CCN1CCN(C/C(C)=C/c2ccccc2)CC1,geom_drugs,True,batch7,-6.09810733795166,0.2872948944568634,2.021261692047119,3.3435628414154053,2.8781561851501465,0.929720401763916,1.0,1.0,0.7222222089767456,0.0,2.255547285079956,0.0,0.0431945025920867,4.449493885040283,0.0,0.1276343166828155,1.0,0.0,0.0,2.0,26.0,1.0,0.0,0.0,0.3088293075561523,-6.09810733795166
QCENJIAYKQQEPC-UHFFFAOYSA-N,QCENJIAYKQQEPC,Cc1cccc(CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)c1,geom_drugs,True,batch7,-4.717808723449707,0.236813023686409,5.343847751617432,4.786449909210205,0.6794773936271667,1.2645448446273804,0.9849061965942384,0.8973469734191895,0.3703703582286834,1.0,1.8754870891571045,0.0,0.0012789643369615,7.216907501220703,0.1025673002004623,0.1444718092679977,0.769648551940918,0.0,0.0,8.0,18.0,0.0,1.0,0.0,0.1450169533491134,-4.717808723449707
QCKFZFRIXAUIJM-UHFFFAOYSA-N,QCKFZFRIXAUIJM,COc1ccc(C2=C(Nc3ccc(C)cc3)c3ccccc3C2=O)cc1,geom_drugs,True,batch7,-4.17934513092041,0.2503121793270111,5.197577476501465,4.571133136749268,0.2151939272880554,1.1392688751220703,1.0,0.94516521692276,0.4230769276618957,0.0,2.4266951084136963,0.0,0.0,7.92491340637207,0.5470219254493713,0.0,0.527273952960968,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1268015205860138,-4.17934513092041
QCPJEEIERYUAOK-UHFFFAOYSA-N,QCPJEEIERYUAOK,CCCCc1c(C)nc(N2CCCC2)[nH]c1=O,geom_drugs,True,batch7,-5.954488754272461,0.3043408095836639,1.283345341682434,2.7091472148895264,2.694033145904541,0.8421505093574524,1.0,1.0,0.8823529481887817,0.0,2.2157793045043945,0.0,0.0,2.674077033996582,0.7290223240852356,0.0,0.6948682069778442,0.0,0.0,14.0,26.0,4.0,1.0,0.0,0.1286840587854385,-5.954488754272461
QCPLMTXDUPTFBC-UHFFFAOYSA-O,QCPLMTXDUPTFBC,COc1ccc(C2(CCN)CC(C)[NH+](C)CC2C)cc1,geom_drugs,True,batch7,-5.8407440185546875,0.2532800734043121,3.970996379852295,4.160738468170166,1.0621862411499023,1.0501219034194946,1.0,0.9970521926879884,0.550000011920929,0.0,2.241105079650879,0.0,0.0023637297563254,6.843469619750977,0.1469284892082214,0.1305956691503524,0.712281346321106,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.1587071567773819,-5.8407440185546875
QCSHYNRFKADQFN-UHFFFAOYSA-N,QCSHYNRFKADQFN,Cn1nccc1C(=O)Nc1ccccc1C(=O)O,geom_drugs,True,batch7,-3.934504747390747,0.3415843248367309,3.628394365310669,4.421046257019043,1.8713617324829104,0.7541505098342896,0.8945356607437134,0.5722878575325012,0.6111111044883728,0.0,2.324136018753052,0.0,0.0,3.587571620941162,0.0,0.0,0.7454535961151123,0.0,0.0,3.0,11.0,5.0,1.0,0.336388885974884,0.1172685697674751,-3.934504747390747
QCWZYJPDPROWAC-UHFFFAOYSA-N,QCWZYJPDPROWAC,O=C(Nc1cccc(Cl)c1)OC1CN2CCC1CC2,geom_drugs,True,batch7,-5.849820613861084,0.3100196719169616,0.5160249471664429,1.8452595472335815,3.345262289047241,0.8866236805915833,1.0,1.0,0.9473684430122375,0.0,2.3226125240325928,0.0,0.0617695376276969,1.9886667728424072,0.5968771576881409,0.0891430452466011,0.8884062767028809,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.174205794930458,-5.849820613861084
QDPUSCWLCUYLJQ-UHFFFAOYSA-N,QDPUSCWLCUYLJQ,CN(CC(=O)Nc1ccccc1Cl)C1CCCCC1,geom_drugs,True,batch7,-6.4682536125183105,0.268259584903717,2.280306577682495,3.219470500946045,3.350060224533081,0.9508817195892334,1.0,0.9589627385139464,0.6842105388641357,1.0,2.020928859710694,0.0,0.033984825015068,4.827841281890869,0.0,0.1318319737911224,0.1961384266614914,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.1811153590679168,-6.4682536125183105
QDWKJWZJSSEORS-MHWRWJLKSA-N,QDWKJWZJSSEORS,CC1/C(=N/O)CC(c2ccco2)NC1c1ccco1,geom_drugs,True,batch7,-5.0180559158325195,0.2594091892242431,3.9787020683288574,4.981529235839844,1.9841824769973757,0.8519282937049866,0.8153408765792847,0.6719930768013,0.4736842215061188,1.0,1.951989769935608,0.0,0.0372548848390579,5.3571672439575195,0.3963657319545746,0.1192385256290435,1.0,0.0,0.0,1.0,13.0,2.0,2.0,0.0726666674017906,0.1187711432576179,-5.0180559158325195
QEAHKXWHLHDKPI-UHFFFAOYSA-N,QEAHKXWHLHDKPI,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2ncsc2c1,geom_drugs,True,batch7,-5.310727596282959,0.228261724114418,5.4981465339660645,4.429427623748779,-0.9338537454605104,0.8987240195274353,0.8429226875305176,0.6938678622245789,0.4545454680919647,1.0,1.9920403957366943,0.0,1.2107966540497728e-06,9.27358055114746,0.6303749084472656,0.0122511507943272,0.1632210612297058,0.0,0.0,5.0,12.0,1.0,1.0,0.0,0.1437918096780777,-5.310727596282959
QECIJZFCOJQWJS-UHFFFAOYSA-N,QECIJZFCOJQWJS,O=C(Nc1cccc2ccccc12)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch7,-6.003584384918213,0.2676085829734802,2.6028778553009033,2.0444624423980713,1.713179349899292,1.113777756690979,1.0,1.0,0.6000000238418579,0.0,2.251867294311523,0.0,0.037870492786169,2.4505207538604736,0.6485885977745056,0.043580163270235,0.5668216943740845,0.0,0.0,5.0,23.0,4.0,3.0,0.0,0.1412742882966995,-6.003584384918213
QEDHEMNJACQOSW-UHFFFAOYSA-O,QEDHEMNJACQOSW,Brc1ccccc1OCCCCC[NH+]1CCOCC1,geom_drugs,True,batch7,-5.8837714195251465,0.3145873844623565,1.479655146598816,1.0235865116119385,2.235710382461548,0.9930322766304016,1.0,1.0,0.7894737124443054,0.0,2.245387077331543,0.0,0.1291730403900146,2.7530555725097656,0.925028681755066,0.1357877254486084,1.0,1.0,0.614719033241272,13.0,29.0,2.0,2.0,0.0,0.2041389644145965,-5.8837714195251465
QEJHBXKYOZNQIA-UHFFFAOYSA-N,QEJHBXKYOZNQIA,CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C,geom_drugs,True,batch7,-4.930130481719971,0.2050905674695968,4.829720497131348,5.662014961242676,2.743870735168457,1.00662362575531,0.8400682806968689,0.6967204213142395,0.4347825944423675,1.0,1.9106000661849976,0.0,0.0,5.343520164489746,0.1623366922140121,0.0,0.7408217191696167,0.0,0.0,1.0,13.0,2.0,1.0,0.0,0.1320672035217285,-4.930130481719971
QEJWQVQARJWZHA-UHFFFAOYSA-N,QEJWQVQARJWZHA,O=C(COC(=O)c1cc(Br)ccc1Cl)NC1CC1,geom_drugs,True,batch7,-5.544912338256836,0.3127131164073944,0.3313696682453155,1.5225296020507812,3.2001616954803467,0.8502365350723267,1.0,0.9548940062522888,0.8333333134651184,0.0,2.3694963455200195,0.0,0.0288303475826978,1.7977670431137085,0.3008631765842438,0.047133918851614,1.0,0.0,0.0,4.0,16.0,4.0,2.0,0.0,0.1364835500717163,-5.544912338256836
QELDJEKNFOQJOY-UHFFFAOYSA-N,QELDJEKNFOQJOY,COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3,geom_drugs,True,batch7,-2.928772449493408,0.1689673811197281,6.317396640777588,4.92345666885376,-1.2349706888198853,1.1210036277770996,0.5600217580795288,0.47258260846138,0.2399999946355819,0.0,2.223152875900269,0.0,0.0632930323481559,4.980676651000977,0.2338775247335434,0.1398369818925857,1.0,1.0,0.6543030738830566,5.0,9.0,1.0,4.0,0.0,0.1267589330673217,-2.928772449493408
QELZUCJUXBOUCA-CXUHLZMHSA-N,QELZUCJUXBOUCA,O=C(N/N=C/c1cccnc1)c1cccc(Br)c1,geom_drugs,True,batch7,-5.3694891929626465,0.2601553201675415,4.155429363250732,4.846049785614014,2.7524662017822266,0.8108386993408203,0.7827182412147522,0.5722878575325012,0.5,1.0,2.072871685028076,0.0,0.0,5.936466693878174,0.2165404111146927,0.0,0.7532497048377991,0.0,0.0,2.0,11.0,3.0,0.0,0.0,0.2160270363092422,-5.3694891929626465
QEUVQEMDXMIDPV-GQCTYLIASA-O,QEUVQEMDXMIDPV,C/C=C/c1ccc(OCCC[NH2+]C)c(OC)c1,geom_drugs,True,batch7,-5.339306831359863,0.2787913382053375,0.7870319485664368,1.2406566143035889,3.058159351348877,0.8703082203865051,1.0,1.0,0.8235294222831726,2.0,1.9942302703857424,0.0,0.02079514041543,5.407970905303955,0.0,0.1407029032707214,0.1724011003971099,0.0,0.0,3.0,23.0,3.0,2.0,0.0,0.1921267509460449,-5.339306831359863
QEVZUTQSBIFVEH-UHFFFAOYSA-N,QEVZUTQSBIFVEH,O=C(NC1CCCCC1)c1cc2cc(Br)ccc2o1,geom_drugs,True,batch7,-5.260362148284912,0.277825117111206,1.2698888778686523,1.095624327659607,2.7272119522094727,0.8979211449623108,1.0,1.0,0.7894737124443054,0.0,2.4683737754821777,0.0,0.0,1.4344853162765503,0.5717465877532959,0.0,0.7430755496025085,0.0,0.0,0.0,22.0,3.0,2.0,0.0,0.1249551028013229,-5.260362148284912
QEYODQNJDBDVDN-UHFFFAOYSA-N,QEYODQNJDBDVDN,O=C(NCn1ccc(=O)[nH]c1=S)c1ccccc1,geom_drugs,True,batch7,-7.273138046264648,0.3356900811195373,0.5785026550292969,1.6675585508346558,3.1307904720306396,0.7952975034713745,1.0,1.0,0.9444444179534912,0.0,2.226022958755493,0.0,0.0,2.6269097328186035,0.0,0.0,0.3752223253250122,0.0,0.0,2.0,20.0,4.0,2.0,0.0918666645884513,0.213335707783699,-7.273138046264648
QEYVWEOQYDUBQN-UHFFFAOYSA-N,QEYVWEOQYDUBQN,O=C(NCCCl)NNc1c(Cl)cc(Cl)cc1Cl,geom_drugs,True,batch7,-4.996454238891602,0.3068980574607849,2.7893645763397217,3.5455567836761475,1.9303096532821655,0.8399713039398193,1.0,0.7214627861976624,0.7058823704719543,1.0,1.8963714838027952,0.0,0.0250523947179317,1.7320377826690674,0.4453181028366089,0.0429354459047317,0.6620134711265564,0.0,0.0,7.0,12.0,4.0,1.0,0.0,0.2389599084854126,-4.996454238891602
QFAPUGCLANTJNG-SFHVURJKSA-N,QFAPUGCLANTJNG,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCC1,geom_drugs,True,batch7,-3.9521596431732178,0.2627117335796356,3.874018669128418,4.1933488845825195,1.1183253526687622,1.1154695749282837,0.98212867975235,0.7457547783851624,0.5,0.0,2.3710052967071533,0.0,0.036964900791645,4.075055122375488,0.3241122961044311,0.0447637774050235,0.5713679790496826,0.0,0.0,6.0,14.0,3.0,0.0,0.0,0.1318875253200531,-3.9521596431732178
QFKJREDHWFCDPH-UHFFFAOYSA-N,QFKJREDHWFCDPH,Cc1cc(C)nc(NC(=O)c2ccc(C)c(C)c2)n1,geom_drugs,True,batch7,-4.988691806793213,0.2862534821033478,0.5748006701469421,2.2937653064727783,3.055772066116333,0.8772186636924744,1.0,0.9889147877693176,0.8421052694320679,0.0,2.1901638507843018,0.0,0.0,2.5325281620025635,0.0,0.0,0.7098855376243591,0.0,0.0,3.0,16.0,4.0,0.0,0.0,0.1444561630487442,-4.988691806793213
QFZYKCOJMOPUGB-UHFFFAOYSA-N,QFZYKCOJMOPUGB,COC(=O)c1ccccc1NC(=O)n1cc(C)cn1,geom_drugs,True,batch7,-4.346777439117432,0.2784667909145355,4.181332111358643,4.194690227508545,0.7886291742324829,0.8185519576072693,0.8207738995552063,0.5244695544242859,0.5263158082962036,0.0,2.1259636878967285,0.0,0.0090713268145918,5.116603851318359,0.2847249209880829,0.0454498045146465,0.6928979158401489,0.0,0.0,5.0,11.0,5.0,1.0,0.1836111098527908,0.1550795137882232,-4.346777439117432
QGEMQFGIZFACQF-BQYQJAHWSA-N,QGEMQFGIZFACQF,Cc1ccc(/C=C/C(=O)NCc2ccccn2)o1,geom_drugs,True,batch7,-4.860959529876709,0.3083392381668091,3.4748218059539795,4.723540306091309,2.7053253650665283,0.8092329502105713,0.9709548354148864,0.7716982960700989,0.6111111044883728,1.0,1.923839449882507,0.0,0.0,4.6882829666137695,0.2626739740371704,0.0,0.6866402626037598,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.142062097787857,-4.860959529876709
QGFOJBGRVRESEX-UHFFFAOYSA-N,QGFOJBGRVRESEX,Brc1ccc(CNc2cc3c(cc2Br)OCCO3)cc1,geom_drugs,True,batch7,-5.115489482879639,0.2640634775161743,0.8300241231918335,1.3554872274398804,2.971930742263794,0.945634424686432,1.0,1.0,0.800000011920929,0.0,2.3247294425964355,0.0,0.0,3.3152709007263184,0.5318164229393005,0.0,0.4303865432739258,0.0,0.0,4.0,22.0,2.0,3.0,0.0,0.2322513610124588,-5.115489482879639
QGHCTEXADJZNBO-UHFFFAOYSA-N,QGHCTEXADJZNBO,O=C(NC(=S)NCc1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch7,-5.4432854652404785,0.2792567908763885,2.415982961654663,2.5965030193328857,1.5032854080200195,0.8941075205802917,1.0,0.8701874017715454,0.699999988079071,0.0,2.1299307346343994,0.0,0.0,3.957382678985596,0.5767225623130798,0.0,0.7188597321510315,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1652454584836959,-5.4432854652404785
QGMZQDSFJWFOAK-LICLKQGHSA-N,QGMZQDSFJWFOAK,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccc1Cl,geom_drugs,True,batch7,-6.053920745849609,0.2459774017333984,3.6751861572265625,3.1404130458831787,2.9521734714508057,0.9974480271339417,1.0,0.8754721879959106,0.5714285969734192,1.0,1.7244571447372437,0.0,0.0,3.2778711318969727,0.6857746839523315,0.0,0.3710611164569855,0.0,0.0,7.0,19.0,4.0,0.0,0.0,0.1435704827308654,-6.053920745849609
QGNJGCSZPBNCIE-UHFFFAOYSA-N,QGNJGCSZPBNCIE,Brc1ccccc1CN1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch7,-5.529744625091553,0.2706157267093658,2.4848265647888184,3.4049510955810547,1.889111042022705,1.0558279752731323,1.0,1.0,0.6666666865348816,0.0,2.3898003101348877,0.0,0.0414219535887241,4.5231475830078125,0.0,0.1283342540264129,1.0,0.0,0.0,6.0,29.0,1.0,0.0,0.0,0.1453975141048431,-5.529744625091553
QGUFIKGEGHHXAZ-UHFFFAOYSA-N,QGUFIKGEGHHXAZ,CCc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1,geom_drugs,True,batch7,-5.662154197692871,0.2751099765300751,0.6430764198303223,2.112471103668213,3.297029972076416,0.9055770635604858,1.0,1.0,0.7894737124443054,0.0,2.369086265563965,0.0,0.0,2.813146591186523,0.0,0.0,0.5829735994338989,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.1371071338653564,-5.662154197692871
QGWHBHBJGPJINC-UHFFFAOYSA-N,QGWHBHBJGPJINC,O=C(NC1CCCc2ccccc21)c1ccc2c(c1)OCO2,geom_drugs,True,batch7,-5.535259246826172,0.2454639673233032,3.674408435821533,4.264532566070557,1.890146255493164,0.9573046565055848,0.9749765992164612,0.7198113203048706,0.5454545617103577,1.0,2.021606683731079,0.0,0.0,4.191617012023926,0.2905225753784179,0.0,0.8360127806663513,0.0,0.0,2.0,13.0,4.0,3.0,0.0,0.1212124228477478,-5.535259246826172
QHPUFCJLHPLOQB-UHFFFAOYSA-O,QHPUFCJLHPLOQB,CC([NH2+]C1CCCCC1)C(O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-7.671893119812012,0.2870528399944305,2.6920292377471924,3.2009568214416504,1.503166675567627,1.1030250787734983,1.0,1.0,0.7142857313156128,1.0,1.753063082695007,0.0,0.1029556915163993,3.9604740142822266,0.6258404850959778,0.1189708933234214,1.0,0.0,0.0,15.0,33.0,2.0,2.0,0.0,0.1255028992891311,-7.671893119812012
QHSKWCGAVGFCNQ-MDZDMXLPSA-N,QHSKWCGAVGFCNQ,Cc1ccccc1NC(=O)/C=C/c1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-5.35921573638916,0.2639581263065338,2.726186990737915,1.807361960411072,1.357035994529724,0.9468960762023926,1.0,1.0,0.6363636255264282,0.0,2.4497272968292236,0.0,0.0003668413555715,6.7951202392578125,0.6426311731338501,0.009284964762628,0.3640787303447723,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.152171790599823,-5.35921573638916
QHUGSTKYAFIEFY-UHFFFAOYSA-O,QHUGSTKYAFIEFY,CC([NH2+]Cc1ccccc1OC1CCCC1)c1ccccc1,geom_drugs,True,batch7,-4.499560356140137,0.2863442003726959,4.566992282867432,4.237472057342529,0.4983288049697876,1.0797992944717407,1.0,0.949233889579773,0.4545454680919647,1.0,1.9751359224319456,0.0,0.1003197059035301,4.210489273071289,0.6438472270965576,0.1294939517974853,1.0,1.0,0.3725895285606384,12.0,20.0,1.0,2.0,0.0,0.1867346465587616,-4.499560356140137
QHVNYWAQQBUNKD-UHFFFAOYSA-N,QHVNYWAQQBUNKD,COC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-6.200396537780762,0.3091825246810913,2.1385226249694824,3.349310398101806,2.2032032012939453,0.8432688117027283,1.0,1.0,0.7777777910232544,0.0,2.234602689743042,0.0,0.0122073059901595,5.480231285095215,0.4221127033233642,0.0447861179709434,0.1822502017021179,0.0,0.0,11.0,26.0,3.0,0.0,0.0742999985814094,0.3234083652496338,-6.200396537780762
QHZWILTUFPJLSM-UHFFFAOYSA-O,QHZWILTUFPJLSM,C[NH+](C)C(Cc1ccccc1)C(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch7,-6.04240608215332,0.2433767616748809,0.5736627578735352,1.6266071796417236,3.0712802410125732,1.0285590887069702,1.0,1.0,0.8636363744735718,1.0,2.091074705123902,0.0,0.0,2.5482168197631836,0.0,0.0,0.721269965171814,0.0,0.0,9.0,29.0,3.0,1.0,0.0,0.1082080155611038,-6.04240608215332
QIBZNBCMXJUEFD-UZYVYHOESA-N,QIBZNBCMXJUEFD,COC(=O)/C(=N/Nc1ccccc1C)N1CCCc2ccccc21,geom_drugs,True,batch7,-4.9378228187561035,0.2474363893270492,3.9068548679351807,3.8160085678100586,1.039739012718201,1.091784954071045,0.98212867975235,0.7716982960700989,0.4583333432674408,0.0,2.252082586288452,0.0,0.002172389999032,6.274296760559082,0.0720200166106224,0.0461455322802066,0.4349947869777679,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1301244348287582,-4.9378228187561035
QIQKTLDIGVEROS-UHFFFAOYSA-N,QIQKTLDIGVEROS,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCCC2CC)c1,geom_drugs,True,batch7,-4.85929012298584,0.2595852315425873,2.8743228912353516,4.319467067718506,2.5640478134155273,1.1753405332565308,1.0,1.0,0.6521739363670349,0.0,2.2738523483276367,0.0,0.0210165847092866,2.895019292831421,0.0,0.0430220328271389,0.7474966645240784,0.0,0.0,10.0,30.0,3.0,2.0,0.0,0.1506177335977554,-4.85929012298584
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QOGCUZDPQTWQRG-UHFFFAOYSA-N,QOGCUZDPQTWQRG,Cc1nc2ccc(F)cc2cc1C(=O)Nc1cccc(Cl)c1C,geom_drugs,True,batch7,-5.728963375091553,0.2455208152532577,4.054683208465576,4.904573917388916,2.5849101543426514,1.0019211769104004,1.0,0.991767406463623,0.5652173757553101,1.0,1.935517191886902,0.0,0.0,5.446356296539307,0.2281292676925659,0.0,0.6835309863090515,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.1900503188371658,-5.728963375091553
QOGJFENWHIAYBD-UHFFFAOYSA-N,QOGJFENWHIAYBD,CC(C)(C)c1ccc(C(=O)NN=C2CCCC2)cc1,geom_drugs,True,batch7,-5.057729721069336,0.2655277252197265,3.2374234199523926,3.533310651779175,1.733736515045166,0.9391254186630248,1.0,1.0,0.6842105388641357,0.0,2.33095645904541,0.0,0.0,4.3790507316589355,0.4061473309993744,0.0,0.6983414888381958,0.0,0.0,12.0,23.0,2.0,0.0,0.0,0.5195009708404541,-5.057729721069336
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QOSJJEOQEFBITG-WDZFZDKYSA-N,QOSJJEOQEFBITG,CC1CN/C(=C\C(=O)c2ccc(Cl)cc2)C(=O)N1,geom_drugs,True,batch7,-5.881906986236572,0.3172783851623535,1.4642112255096436,1.0462327003479004,2.4904818534851074,0.821419358253479,1.0,0.9711086750030518,0.7777777910232544,0.0,2.149256467819214,0.0,0.0,2.290510416030884,0.0440247878432273,0.0,0.8454039692878723,0.0,0.0,5.0,19.0,4.0,2.0,0.0,0.1030123084783554,-5.881906986236572
QOVKPUXINOFQSE-UHFFFAOYSA-N,QOVKPUXINOFQSE,N#CC1=C(NCc2ccccc2)C(=O)NCCC1,geom_drugs,True,batch7,-6.118919372558594,0.3084609508514404,2.4065451622009277,3.68239164352417,2.185023546218872,0.8196415901184082,1.0,1.0,0.8333333134651184,1.0,1.9222121238708496,0.0,0.0,3.6909546852111816,0.4016062319278717,0.0,0.5305529832839966,0.0,0.0,5.0,19.0,3.0,2.0,0.0615000016987323,0.2034238576889038,-6.118919372558594
QOWFNJRHGPDRLB-UHFFFAOYSA-N,QOWFNJRHGPDRLB,COc1ccc(CNC(=S)Nc2ccccc2F)cc1,geom_drugs,True,batch7,-5.629575729370117,0.2716687321662903,1.484190583229065,2.962675094604492,2.5316359996795654,0.9162437319755554,1.0,0.9929835200309752,0.75,0.0,2.3574438095092773,0.0,0.0,3.3579351902008057,0.0,0.0,0.527042806148529,0.0,0.0,5.0,18.0,3.0,3.0,0.0,0.1399079412221908,-5.629575729370117
QPCNORQBQSXLQL-UHFFFAOYSA-N,QPCNORQBQSXLQL,CC(C)C(=O)Nc1c(O)c2ccccc2[nH]c1=O,geom_drugs,True,batch7,-7.010617256164551,0.3321594893932342,1.1478193998336792,2.6581385135650635,2.884838581085205,0.7867240309715271,1.0,1.0,0.9444444179534912,1.0,1.9664252996444704,0.0,0.0,4.28166389465332,0.2664614617824554,0.0,1.0,0.0,0.0,5.0,19.0,5.0,3.0,0.3698333203792572,0.1617620438337326,-7.010617256164551
QPDXRWKGXCXUSS-UHFFFAOYSA-O,QPDXRWKGXCXUSS,O=S(=O)(c1ccc2ccccc2c1)[NH+]1CCN(C2Cc3ccccc3C2)CC1,geom_drugs,True,batch7,-5.919344902038574,0.2680716514587402,1.0397602319717407,2.4072372913360596,3.252074718475342,1.2753548622131348,1.0,1.0,0.6071428656578064,0.0,2.1845695972442627,0.0,0.040141612291336,4.515269756317139,0.269286572933197,0.1237228736281395,0.4139042198657989,0.0,0.0,3.0,25.0,4.0,1.0,0.0,0.1448780447244644,-5.919344902038574
QPSIXHFJPXAXBU-UHFFFAOYSA-N,QPSIXHFJPXAXBU,COc1ccc(NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch7,-5.154102325439453,0.2640977203845978,3.3290228843688965,4.302640438079834,3.259026288986206,0.8821505308151245,1.0,0.7716982960700989,0.5789473652839661,2.0,1.9311522245407104,0.0,0.0,4.992909908294678,0.0,0.0,0.214473620057106,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.2795700430870056,-5.154102325439453
QQFJHXRLNLRJTA-UHFFFAOYSA-N,QQFJHXRLNLRJTA,COc1ccc(C(=O)NC(C)c2ccccc2)cc1Br,geom_drugs,True,batch7,-5.296445846557617,0.2490541487932205,3.846764326095581,4.965308666229248,2.455503225326538,0.9535770416259766,0.9864938855171204,0.8487329483032227,0.550000011920929,1.0,1.8673105239868164,0.0,0.0,4.827993392944336,0.2645362615585327,0.0,0.3928897380828857,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1318330019712448,-5.296445846557617
QQGFWEOLEOJINP-UHFFFAOYSA-N,QQGFWEOLEOJINP,COc1ccc(NS(=O)(=O)c2cccs2)cn1,geom_drugs,True,batch7,-5.058127403259277,0.3561314046382904,1.7148487567901611,3.072620391845703,2.939802646636963,0.7688602209091187,1.0,0.7198113203048706,0.8235294222831726,0.0,2.169550895690918,0.0,0.0,2.1512956619262695,0.0903722122311592,0.0,0.7663624286651611,0.0,0.0,2.0,13.0,4.0,0.0,0.1105333343148231,0.3402765095233917,-5.058127403259277
QQHWWDVSRWOHEP-UHFFFAOYSA-N,QQHWWDVSRWOHEP,Cc1cc(NC(=O)c2ccccc2Cl)c(C(C)C)cc1O,geom_drugs,True,batch7,-5.191000461578369,0.2260157167911529,4.152346611022949,5.370053291320801,2.1960887908935547,0.9902795553207396,0.8769566416740417,0.7336087822914124,0.4761904776096344,0.0,2.3623476028442383,0.0,0.0,10.201654434204102,0.106449969112873,0.0,0.4519561231136322,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.1744469255208969,-5.191000461578369
QQMCXARZBBCPRC-UHFFFAOYSA-N,QQMCXARZBBCPRC,CSCCNC(=O)c1ccc(C(C)(C)C)cc1,geom_drugs,True,batch7,-5.322011947631836,0.2764159142971039,1.7079333066940308,1.3826895952224731,2.6389074325561523,0.9018207788467408,1.0,1.0,0.7647058963775635,0.0,2.3090789318084717,0.0,0.0,2.7375056743621826,0.0,0.0,0.7051611542701721,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1411288529634475,-5.322011947631836
QQPSGVPXFMWHKS-UHFFFAOYSA-N,QQPSGVPXFMWHKS,O=C(COc1ccccc1Cl)NCc1ccccc1,geom_drugs,True,batch7,-5.750018119812012,0.2856677174568176,2.3535244464874268,3.3212764263153076,1.9286372661590576,0.878537654876709,1.0,1.0,0.7368420958518982,0.0,2.1448495388031006,0.0,0.0,3.937078952789306,0.0,0.0,0.1886840164661407,0.0,0.0,3.0,18.0,3.0,1.0,0.0,0.2379643321037292,-5.750018119812012
QQWTVRICHAMNEP-UHFFFAOYSA-N,QQWTVRICHAMNEP,O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCCCC1,geom_drugs,True,batch7,-4.806038856506348,0.2507597506046295,3.8260152339935303,4.257772922515869,1.226850509643555,1.1007884740829468,1.0,1.0,0.52173912525177,0.0,2.308229923248291,0.0,0.0,6.146759986877441,0.204765573143959,0.0,0.895431399345398,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.1546965390443802,-4.806038856506348
QQYDDSPEEJGQBN-UHFFFAOYSA-N,QQYDDSPEEJGQBN,Cc1ccc(C(=O)Cn2c3[n+](c4ccccc42)CC(O)CS3)cc1,geom_drugs,True,batch7,-5.338550090789795,0.2412240207195282,4.195422172546387,4.911340236663818,1.6887304782867432,1.0864516496658323,0.9532556533813475,0.8973469734191895,0.4166666567325592,0.0,2.2111077308654785,0.0,0.0041545568965375,6.075008869171143,0.2703476250171661,0.0656128600239753,1.0,0.0,0.0,3.0,18.0,1.0,1.0,0.0,0.1172079294919967,-5.338550090789795
QQYDMFHLKYPJGF-UHFFFAOYSA-N,QQYDMFHLKYPJGF,O=C(Nc1cccc2ccccc12)NC1CCCc2ccccc21,geom_drugs,True,batch7,-5.826725006103516,0.2511468827724457,4.7469635009765625,5.072193145751953,0.7047320604324341,1.0682437419891355,1.0,0.9929835200309752,0.5,1.0,1.8935513496398928,0.0,0.0213682316243648,4.854771137237549,0.3893884122371673,0.0423713326454162,0.7469971179962158,0.0,0.0,5.0,18.0,1.0,2.0,0.0,0.2273990213871002,-5.826725006103516
QRGPXPOQTCSCEF-UHFFFAOYSA-N,QRGPXPOQTCSCEF,O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1C1CCCCCC1,geom_drugs,True,batch7,-6.422101974487305,0.2406027615070343,0.907600998878479,2.5610623359680176,2.942457437515259,1.1110824346542358,1.0,1.0,0.75,1.0,1.5776275396347046,0.0,0.0,3.509046792984009,0.583386242389679,0.0,1.0,0.0,0.0,9.0,26.0,3.0,2.0,0.0,0.1810553073883056,-6.422101974487305
QROOHCCIKGFUNB-UHFFFAOYSA-N,QROOHCCIKGFUNB,CC(C)Cn1c(=O)c2c(c3ccccc31)OC(C)C(=O)N2,geom_drugs,True,batch7,-4.342646598815918,0.1735211014747619,5.034256935119629,3.874357938766479,0.6403485536575317,0.93898206949234,0.67183917760849,0.47258260846138,0.380952388048172,1.0,1.9514302015304563,0.0,0.0,4.506718158721924,0.7196738719940186,0.0,0.3774805068969726,0.0,0.0,2.0,9.0,3.0,3.0,0.0032999999821186,0.1357045769691467,-4.342646598815918
QRRMSHOONXKTDS-UHFFFAOYSA-N,QRRMSHOONXKTDS,COc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2C)cc1,geom_drugs,True,batch7,-5.903348922729492,0.3408868610858917,1.5271798372268677,3.0952694416046143,2.6709179878234863,0.8459067940711975,1.0,1.0,0.8888888955116272,0.0,2.23466420173645,0.0,0.0860341489315033,1.6895906925201416,0.4274777770042419,0.1521821767091751,0.2995539605617523,0.0,0.0,10.0,23.0,4.0,2.0,0.0,0.1772536933422088,-5.903348922729492
QRROZYHGCJIAJU-UHFFFAOYSA-N,QRROZYHGCJIAJU,N#CC1=C(N)Oc2ccc3ccccc3c2C1c1cccnc1,geom_drugs,True,batch7,-4.271954536437988,0.2184577882289886,4.727976322174072,5.13884162902832,1.6738829612731934,0.9578207731246948,0.86733478307724,0.86733478307724,0.4347825944423675,1.0,2.084596872329712,0.0,0.0,5.727334022521973,0.5354295372962952,0.0,1.0,0.0,0.0,1.0,15.0,0.0,2.0,0.0,0.222467228770256,-4.271954536437988
QSIVRVSNLQVXQT-UHFFFAOYSA-N,QSIVRVSNLQVXQT,Cc1ccc(CNC(=O)C2CC2c2ccccc2)cc1,geom_drugs,True,batch7,-5.223741054534912,0.2546556293964386,2.316622734069824,1.7025750875473022,2.3443586826324463,0.942939043045044,1.0,1.0,0.6499999761581421,1.0,2.0762410163879395,0.0,0.0,2.403524398803711,0.5980501770973206,0.0,0.45266854763031,1.0,0.3036918938159942,9.0,21.0,2.0,1.0,0.0,0.1392993628978729,-5.223741054534912
QSWQHWWUXOVMRI-UHFFFAOYSA-N,QSWQHWWUXOVMRI,O=C(NC1CCCC1)C1CCC(=O)N1C1CCCCC1,geom_drugs,True,batch7,-5.470280170440674,0.2560995519161224,3.559027194976806,3.9898619651794434,1.801809310913086,0.9963010549545288,1.0,1.0,0.699999988079071,0.0,2.2780215740203857,0.0,0.0,4.926424026489258,0.3294038474559784,0.0,0.4492168426513672,0.0,0.0,7.0,26.0,3.0,2.0,0.0,0.459955632686615,-5.470280170440674
QSYBDNXNOJIKML-UHFFFAOYSA-N,QSYBDNXNOJIKML,CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1,geom_drugs,True,batch7,-4.858673095703125,0.2754533290863037,4.200924396514893,4.476012229919434,1.0522502660751345,0.8941075205802917,0.984786093235016,0.9232904314994812,0.5,0.0,2.253427743911743,0.0,0.0,7.610363006591797,0.1039392426609993,0.0,0.4510511755943298,0.0,0.0,6.0,19.0,1.0,0.0,0.0649583339691162,0.2249731719493866,-4.858673095703125
QSYYXYKJQYFIDN-UHFFFAOYSA-N,QSYYXYKJQYFIDN,CCOc1ccc2c(c1)OC(c1ccccc1)(C(F)(F)F)NC2=O,geom_drugs,True,batch7,-4.392282009124756,0.2586844265460968,4.141500949859619,3.4582409858703613,1.0737110376358032,0.991799294948578,1.0,0.8714034557342529,0.5,0.0,2.276805639266968,0.0,0.0046322499401867,5.141209125518799,0.7264189124107361,0.0118830827996134,0.4825327098369598,0.0,0.0,2.0,17.0,3.0,3.0,0.0,0.2191285341978073,-4.392282009124756
QSZJHIBQUMJQIM-UHFFFAOYSA-N,QSZJHIBQUMJQIM,O=C(COc1ccccc1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch7,-5.396645545959473,0.2916202843189239,2.249971389770508,1.4304770231246948,1.9761533737182615,0.8657777905464172,1.0,1.0,0.7368420958518982,0.0,2.4293487071990967,0.0,0.0,2.235001802444458,0.4086266458034515,0.0,1.0,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.18141870200634,-5.396645545959473
QTDHDKDEHYFTRI-XFXZXTDPSA-N,QTDHDKDEHYFTRI,COc1ccc(/C(N)=C/C(=O)C(C)(C)C)cc1,geom_drugs,True,batch7,-5.249327659606934,0.2952340543270111,3.3144173622131348,4.346068859100342,2.575563669204712,0.840630829334259,1.0,0.8714034557342529,0.6470588445663452,1.0,2.0022640228271484,0.0,0.0,6.433487415313721,0.2156053185462951,0.0,0.6541642546653748,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.1595910489559173,-5.249327659606934
QTFCNSJRGFOCAC-UHFFFAOYSA-N,QTFCNSJRGFOCAC,O=C(Nc1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1,geom_drugs,True,batch7,-5.776216983795166,0.2854095101356506,3.322709798812866,4.491164684295654,2.64892840385437,1.2380788326263428,1.0,1.0,0.5357142686843872,0.0,2.123253583908081,0.0,0.0786354839801788,3.7457563877105713,0.3341723084449768,0.0847143977880477,0.5641987323760986,0.0,0.0,5.0,22.0,4.0,2.0,0.0,0.178966999053955,-5.776216983795166
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RBVYCDQIUXSYIR-UHFFFAOYSA-N,RBVYCDQIUXSYIR,CCC(=O)Nc1ccccc1C(=O)N1CCOCC1,geom_drugs,True,batch7,-4.69809627532959,0.2865875661373138,3.57004451751709,2.9421944618225098,1.5106048583984375,0.8764731287956238,1.0,0.8235852122306824,0.6315789222717285,0.0,2.1180567741394043,0.0,0.0,2.093332529067993,0.5730796456336975,0.0,1.0,0.0,0.0,8.0,16.0,4.0,3.0,0.0,0.1990642547607422,-4.69809627532959
RBWHAFPXHLGKNP-UHFFFAOYSA-N,RBWHAFPXHLGKNP,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,geom_drugs,True,batch7,-6.244565963745117,0.2989486455917358,0.4793614149093628,1.4291554689407349,3.0620031356811523,0.8344659209251404,1.0,0.9548940062522888,0.8823529481887817,1.0,1.9354958534240725,0.0,0.0,4.865461826324463,0.2120842337608337,0.0,1.0,0.0,0.0,1.0,16.0,2.0,1.0,0.0,0.2807841598987579,-6.244565963745117
RCKGYPYRQOEKKN-UHFFFAOYSA-N,RCKGYPYRQOEKKN,CCC1CN(C(=O)NCc2ccccc2)c2cc(C)ccc2O1,geom_drugs,True,batch7,-5.673928737640381,0.2499104589223861,3.20943546295166,4.00534200668335,1.9193792343139648,1.0640860795974731,1.0,1.0,0.6086956262588501,1.0,1.9197615385055544,0.0,0.01831447891891,3.8512649536132817,0.0,0.040726363658905,0.6483334302902222,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.1362714618444442,-5.673928737640381
RDEKWINQUSCZMI-UHFFFAOYSA-N,RDEKWINQUSCZMI,CCC(=O)Nc1nc2c(OC)ccc(OC)c2s1,geom_drugs,True,batch7,-3.9697206020355225,0.3151870667934418,3.008760929107666,3.938570499420166,1.9429020881652832,0.8224515914916992,0.9943609833717346,0.6460495591163635,0.6666666865348816,0.0,2.5564780235290527,0.0,0.0,1.8972233533859253,0.1937387585639953,0.0,1.0,0.0,0.0,2.0,12.0,4.0,3.0,0.006000000052154,0.254224419593811,-3.9697206020355225
RDKNXNDFEASFEJ-UHFFFAOYSA-N,RDKNXNDFEASFEJ,CSc1ccccc1NC(=O)COc1ccc(Cl)cc1C,geom_drugs,True,batch7,-5.402897357940674,0.2457130998373031,2.370608329772949,1.9635460376739504,2.595802068710327,1.0,1.0,0.9849061965942384,0.6190476417541504,1.0,1.8167067766189575,0.0,0.0,2.722442388534546,0.4859016835689544,0.0,0.5695894956588745,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.1652718335390091,-5.402897357940674
RDTDQMJQIXERSQ-UHFFFAOYSA-N,RDTDQMJQIXERSQ,CSCC(O)Cn1ncc2ccccc2c1=O,geom_drugs,True,batch7,-6.985560417175293,0.3368234634399414,0.4008990526199341,2.1152331829071045,3.16951322555542,0.7937777638435364,1.0,1.0,0.8823529481887817,0.0,2.1479785442352295,0.0,0.0,1.4079132080078125,0.5919885039329529,0.0,1.0,0.0,0.0,3.0,20.0,4.0,1.0,0.0,0.1341635286808014,-6.985560417175293
REUWAEKZXLPALF-UHFFFAOYSA-N,REUWAEKZXLPALF,Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccccc2)cc1,geom_drugs,True,batch7,-4.916951656341553,0.1980614960193634,5.375800609588623,5.306417942047119,0.920145571231842,1.200028657913208,0.8319777846336365,0.7445386648178101,0.3571428656578064,1.0,1.9392110109329224,0.0,0.0,5.557823181152344,0.604805588722229,0.0,0.7283204197883606,0.0,0.0,4.0,13.0,1.0,2.0,0.0,0.181032046675682,-4.916951656341553
REVGNIDTOSRNDP-UHFFFAOYSA-N,REVGNIDTOSRNDP,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1,geom_drugs,True,batch7,-5.591305732727051,0.250277042388916,4.014088153839111,4.926286220550537,2.024163246154785,1.1442294120788574,1.0,0.94516521692276,0.5,0.0,2.1298539638519287,0.0,0.0,3.7092998027801514,0.2866677641868591,0.0,1.0,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.2313893139362335,-5.591305732727051
REYZJTITUWISAV-ACAGNQJTSA-N,REYZJTITUWISAV,O=c1[nH]ncc(N/N=C\c2cccnc2)c1Cl,geom_drugs,True,batch7,-5.633822441101074,0.390977680683136,0.3615613579750061,1.9050283432006836,3.352954387664795,0.7254480123519897,1.0,0.9808375239372252,1.0,0.0,2.1264278888702393,0.0,0.0,1.3300793170928955,0.7470444440841675,0.0,0.911362886428833,1.0,0.4587732553482055,11.0,17.0,6.0,0.0,0.3838333189487457,0.5743377804756165,-5.633822441101074
RFAFVASFJZRVSO-UHFFFAOYSA-N,RFAFVASFJZRVSO,C=CCSc1n[nH]c(-c2ccc(OC)cc2)n1,geom_drugs,True,batch7,-4.9723944664001465,0.3284374177455902,0.2803678512573242,2.009315490722656,3.2119932174682617,0.7916272282600403,1.0,0.7935730814933777,0.7647058963775635,1.0,2.0683815479278564,0.0,0.0,3.698194980621338,0.043683722615242,0.0,0.2887981235980987,0.0,0.0,0.0,13.0,3.0,0.0,0.0,0.0832925289869308,-4.9723944664001465
RFKQFMTXGRAMIT-XNTDXEJSSA-N,RFKQFMTXGRAMIT,C/C(=N\NC(=O)c1sccc1C)c1cccnc1,geom_drugs,True,batch7,-4.982147693634033,0.3064187169075012,3.1652286052703857,4.460757732391357,2.1491148471832275,0.8244014382362366,0.9643957614898682,0.6719930768013,0.6111111044883728,0.0,2.222902536392212,0.0,0.0,3.262629508972168,0.0,0.0,0.0844940021634101,0.0,0.0,7.0,12.0,3.0,0.0,0.0,0.1640121042728424,-4.982147693634033
RGFIPSQBZMUEAP-UHFFFAOYSA-N,RGFIPSQBZMUEAP,O=C(Nc1nncs1)C12CC3CC(CC(Cl)(C3)C1)C2,geom_drugs,True,batch7,-4.586432456970215,0.2819184064865112,3.3030307292938232,3.9288489818573,1.6817378997802734,0.8873691558837891,1.0,0.7457547783851624,0.6842105388641357,0.0,2.30513334274292,0.0,0.0,3.6810455322265625,0.0,0.0,0.5429404377937317,0.0,0.0,3.0,14.0,4.0,1.0,0.0,0.12333644926548,-4.586432456970215
RGFWHRXRCDUWIP-UHFFFAOYSA-N,RGFWHRXRCDUWIP,COc1ccccc1NC(=O)c1cc(Cl)nnc1Cl,geom_drugs,True,batch7,-5.1415019035339355,0.2896996438503265,3.506994247436523,4.048647880554199,1.9300819635391235,0.8377347588539124,0.9709548354148864,0.7716982960700989,0.5789473652839661,1.0,1.8861113786697388,0.0,0.0,4.625272750854492,0.0,0.0,0.6332961916923523,0.0,0.0,6.0,15.0,3.0,2.0,0.0410999990999698,0.1895596981048584,-5.1415019035339355
RGFYJSRWEQLPSS-UHFFFAOYSA-N,RGFYJSRWEQLPSS,Cc1ccc(OCCN2CCCCCC2)c(C)c1,geom_drugs,True,batch7,-5.740116596221924,0.2804225087165832,1.3752508163452148,2.7794346809387207,2.9578890800476074,0.9345376491546632,1.0,1.0,0.8333333134651184,0.0,2.30147647857666,0.0,0.0306463446468114,4.535225868225098,0.0,0.0957142785191536,0.7928552031517029,0.0,0.0,7.0,28.0,2.0,2.0,0.0,0.1436547636985778,-5.740116596221924
RGPZIRPMOXCGBS-UHFFFAOYSA-N,RGPZIRPMOXCGBS,CCC(=O)Nc1c(-c2ccc(Cl)cc2)c(=O)c2ccccc2n1C,geom_drugs,True,batch7,-5.574902057647705,0.221284344792366,2.505934953689575,1.7482306957244873,2.2886626720428467,1.0766165256500244,1.0,1.0,0.75,3.0,1.7729793787002563,0.0,0.0,3.666225671768189,0.6605761051177979,0.0,0.1608732789754867,0.0,0.0,8.0,23.0,4.0,2.0,0.0,0.2241333276033401,-5.574902057647705
RGQUIZWKWRNFPH-UHFFFAOYSA-N,RGQUIZWKWRNFPH,O=C(COC(=O)c1ccccc1)NC1CCCC1,geom_drugs,True,batch7,-5.154000759124756,0.3065938353538513,0.1725711822509765,1.7126024961471558,3.416192531585694,0.8339498043060303,1.0,1.0,0.8888888955116272,1.0,1.9322264194488523,0.0,0.0162836387753486,1.1327468156814575,0.789644718170166,0.0473963283002376,1.0,0.0,0.0,7.0,20.0,4.0,2.0,0.0,0.1525018364191055,-5.154000759124756
RHAJJYRWAQSUOQ-UHFFFAOYSA-N,RHAJJYRWAQSUOQ,CN1CCc2nc3sc(C#N)c(N)c3c(-c3cccs3)c2C1,geom_drugs,True,batch7,-3.664285898208618,0.2644126713275909,5.198089599609375,5.31604528427124,0.7758088707923889,0.9853763580322266,0.8987582325935364,0.7498234510421753,0.409090906381607,0.0,2.4363551139831543,0.0,0.0718864947557449,3.3698413372039795,0.0,0.1448135673999786,0.971102774143219,0.0,0.0,4.0,16.0,2.0,1.0,0.0494999997317791,0.1420150995254516,-3.664285898208618
RHJQJLWMJBWLGZ-UHFFFAOYSA-N,RHJQJLWMJBWLGZ,CC(C)N(CCc1ccncc1)C(=S)Nc1cccc(Cl)c1,geom_drugs,True,batch7,-4.873122692108154,0.2509975135326385,2.4172370433807373,3.5937798023223877,1.9819899797439575,1.088401436805725,1.0,1.0,0.7272727489471436,0.0,2.33671498298645,0.0,0.0,4.8823981285095215,0.1109498515725135,0.0,0.8462795615196228,0.0,0.0,7.0,27.0,3.0,0.0,0.0,0.3534625470638275,-4.873122692108154
RHLOQESKFBCAFB-VXLYETTFSA-N,RHLOQESKFBCAFB,FC(F)(F)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1,geom_drugs,True,batch7,-5.502333641052246,0.24849733710289,3.0995404720306396,3.6475982666015625,3.3529696464538574,1.0119856595993042,1.0,0.8718238472938538,0.5909090638160706,1.0,1.8423268795013428,0.0,0.0086562987416982,1.975751519203186,0.7344928979873657,0.0125910136848688,0.7578718066215515,0.0,0.0,8.0,16.0,2.0,0.0,0.0,0.3279052078723907,-5.502333641052246
RHRLUMFHXZLPBA-UHFFFAOYSA-N,RHRLUMFHXZLPBA,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1O,geom_drugs,True,batch7,-5.011098861694336,0.2870033979415893,3.700974941253662,4.607010364532471,1.7409286499023438,0.8931326270103455,1.0,0.9670400023460388,0.6499999761581421,0.0,2.2451326847076416,0.0,0.0163822583854198,5.665740489959717,0.3110475242137909,0.0749010518193245,0.2714489698410034,1.0,0.5459875464439392,4.0,16.0,2.0,2.0,0.0194000005722045,0.1538855284452438,-5.011098861694336
RHRQLQFCXWOTNF-UHFFFAOYSA-N,RHRQLQFCXWOTNF,COc1ccccc1NC(=S)NCc1ccccc1Cl,geom_drugs,True,batch7,-5.717667102813721,0.2528049051761627,1.766978144645691,3.148361921310425,2.35129976272583,0.951684594154358,1.0,1.0,0.800000011920929,1.0,2.0660672187805176,0.0,0.0,3.4703314304351807,0.0,0.0,1.0,0.0,0.0,8.0,19.0,3.0,2.0,0.0,0.3153903782367706,-5.717667102813721
RHTKUNOPNDOKLV-UHFFFAOYSA-N,RHTKUNOPNDOKLV,CCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl,geom_drugs,True,batch7,-4.767304420471191,0.3023515343666076,1.5335845947265625,1.2613147497177124,2.6712002754211426,0.8455914258956909,1.0,0.9589627385139464,0.8235294222831726,0.0,2.247950315475464,0.0,0.0,2.432723045349121,0.0,0.0,0.8076932430267334,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.2276506274938583,-4.767304420471191
RIEUNDYXISSBOU-UHFFFAOYSA-N,RIEUNDYXISSBOU,CC(C(=O)Nc1ccccc1)N(C)Cc1cccs1,geom_drugs,True,batch7,-5.526700496673584,0.2983343005180359,3.872866630554199,4.766991138458252,2.4073543548583984,0.9225519895553588,1.0,0.9751774072647096,0.6315789222717285,1.0,1.8296310901641848,0.0,0.0856035649776458,3.917872667312622,0.4836924076080322,0.0973742827773094,0.6086004972457886,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1367520838975906,-5.526700496673584
RIFHXYXVPIYGFK-UHFFFAOYSA-N,RIFHXYXVPIYGFK,Cc1cccc(C(=O)NNC(=O)c2ccccc2)c1,geom_drugs,True,batch7,-4.838102340698242,0.3031582534313202,0.9766191840171814,2.529632568359375,2.523737668991089,0.8441863656044006,1.0,0.9670400023460388,0.7894737124443054,0.0,2.4635727405548096,0.0,0.0,1.740262508392334,0.3508471250534057,0.0,0.7559028267860413,0.0,0.0,2.0,17.0,4.0,0.0,0.0,0.1318698078393936,-4.838102340698242
RIJKGQCRQDYCPQ-UHFFFAOYSA-N,RIJKGQCRQDYCPQ,CCCC(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,geom_drugs,True,batch7,-5.183991432189941,0.2904891073703766,2.7529454231262207,3.930450201034546,2.1574630737304688,0.8681003451347351,1.0,1.0,0.6842105388641357,0.0,2.2215185165405273,0.0,0.0,6.180473804473877,0.3102630972862243,0.0,0.8053175210952759,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1507653146982193,-5.183991432189941
RIQWGWOEFJLURH-UHFFFAOYSA-O,RIQWGWOEFJLURH,CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CC[NH+](C)CC1,geom_drugs,True,batch7,-5.657108306884766,0.2589203119277954,3.952455520629883,4.6478776931762695,1.708419919013977,1.140759825706482,1.0,1.0,0.5384615659713745,0.0,2.241457939147949,0.0,0.0191535782068967,4.503290176391602,0.2669659256935119,0.0585732497274875,1.0,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.2308301329612732,-5.657108306884766
RJEFUGUAZORYQC-UHFFFAOYSA-N,RJEFUGUAZORYQC,O=C(Nc1ccccc1)N(Cc1ccccc1)C1=NCCS1,geom_drugs,True,batch7,-4.4273552894592285,0.2595847249031067,4.683615207672119,5.563830852508545,2.394497871398926,0.997763454914093,1.0,0.8714034557342529,0.5454545617103577,1.0,1.9989339113235471,0.0,0.0303123518824577,5.246516704559326,0.3451537787914276,0.0863676145672798,0.871088981628418,0.0,0.0,4.0,17.0,2.0,0.0,0.0,0.2617881298065185,-4.4273552894592285
RJFBSXPIRBEEAX-UHFFFAOYSA-N,RJFBSXPIRBEEAX,CC1(C)Cc2ccccc2C(NNC(=O)c2ccccc2)=N1,geom_drugs,True,batch7,-4.722527503967285,0.2654227912425995,3.2093141078948975,4.38085412979126,2.184934139251709,0.9970752596855164,1.0,0.8932783007621765,0.5909090638160706,0.0,2.1780800819396973,0.0,0.0209020487964153,5.415711879730225,0.0,0.1426421701908111,0.396093875169754,0.0,0.0,6.0,16.0,3.0,0.0,0.0,0.1303731054067611,-4.722527503967285
RJFUZJVGKOALAH-UHFFFAOYSA-N,RJFUZJVGKOALAH,COc1ccc(N2C(=O)NC3CC2(C)Oc2ccccc23)cc1,geom_drugs,True,batch7,-5.596456050872803,0.264164924621582,3.307347297668457,2.8258461952209473,2.1220438480377197,0.9942365884780884,1.0,0.8973469734191895,0.52173912525177,1.0,2.074558973312378,0.0,0.0396446473896503,2.597525835037231,0.703876256942749,0.0434104278683662,0.7383846044540405,0.0,0.0,7.0,18.0,3.0,3.0,0.0,0.2746658623218536,-5.596456050872803
RJNALNLVWNTURM-UHFFFAOYSA-N,RJNALNLVWNTURM,Cc1ccc(NC2c3ncccc3C(=O)N2c2ccccc2C)cc1C,geom_drugs,True,batch7,-5.407725811004639,0.2502027451992035,4.266059875488281,4.729661464691162,1.7891062498092651,1.1569892168045044,1.0,1.0,0.5,0.0,2.1007959842681885,0.0,0.0,6.410063743591309,0.3838118612766266,0.0,0.8919898271560669,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.2025134265422821,-5.407725811004639
RJPICVCGJVKYAD-UHFFFAOYSA-N,RJPICVCGJVKYAD,CC(C)OCCCNC(=O)Cc1ccc(F)cc1,geom_drugs,True,batch7,-2.5540578365325928,0.2824357450008392,1.9795784950256348,3.457970380783081,2.383084774017334,0.8861075043678284,1.0,1.0,0.7777777910232544,0.0,2.1811177730560303,0.0,0.0,3.1509525775909424,0.0,0.0,0.4732874631881714,0.0,0.0,7.0,26.0,3.0,2.0,0.0,0.1880360692739486,-2.5540578365325928
RKIZGTXPWPGTLK-UHFFFAOYSA-N,RKIZGTXPWPGTLK,CC(Nc1ncccc1C#N)c1ccc(Br)cc1,geom_drugs,True,batch7,-6.286933422088623,0.3041732907295227,0.1013646721839904,1.6867733001708984,3.417907953262329,0.8424372673034668,1.0,1.0,0.9444444179534912,0.0,2.2104103565216064,0.0,0.0,2.2872960567474365,0.5075028538703918,0.0,0.5388332605361938,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.3648614883422851,-6.286933422088623
RKJAKQXVMRPJJT-UHFFFAOYSA-N,RKJAKQXVMRPJJT,O=C(NC1CCCC1)c1noc2c1CCCCC2,geom_drugs,True,batch7,-5.652831077575684,0.2967233657836914,1.102044939994812,2.736647129058838,2.524707794189453,0.8557992577552795,1.0,1.0,0.8333333134651184,0.0,2.2377374172210693,0.0,0.0,3.544771909713745,0.3157620728015899,0.0,0.6716338992118835,0.0,0.0,8.0,24.0,4.0,2.0,0.0,0.1785898804664611,-5.652831077575684
RKWXXJMWTAMLTF-JYRVWZFOSA-N,RKWXXJMWTAMLTF,C/C(=N/NC(=O)c1cc(C)[nH]n1)c1ccco1,geom_drugs,True,batch7,-4.074397087097168,0.381191074848175,1.817634105682373,3.0133583545684814,2.143969774246216,0.7377490997314453,1.0,0.8195165395736694,0.8235294222831726,0.0,2.4057202339172363,0.0,0.0,3.0700936317443848,0.0,0.0,0.4256183207035064,1.0,0.7810263633728027,6.0,15.0,5.0,1.0,0.3233333230018616,0.125357985496521,-4.074397087097168
RKZIMRBKFFTART-UHFFFAOYSA-N,RKZIMRBKFFTART,O=C(NCCc1ccc(F)cc1)Nc1ccccc1Cl,geom_drugs,True,batch7,-5.66097354888916,0.2945570647716522,1.917795181274414,3.18864369392395,2.4203155040740967,0.904430091381073,1.0,1.0,0.699999988079071,0.0,2.325181484222412,0.0,0.0423413701355457,3.1047513484954834,0.538008451461792,0.0424375124275684,1.0,0.0,0.0,2.0,19.0,3.0,2.0,0.0,0.2686944901943207,-5.66097354888916
RLEJJFDCZLNWMA-JXMROGBWSA-N,RLEJJFDCZLNWMA,O=C1CC(/C=C/c2ccc(Cl)cc2)=Nc2ccccc2N1,geom_drugs,True,batch7,-5.541497230529785,0.2505623698234558,4.186412811279297,4.3938775062561035,0.8332854509353638,0.9275985956192015,0.9685714244842528,0.9070757627487184,0.523809552192688,1.0,1.86669397354126,0.0,0.0,7.850156784057617,0.123273104429245,0.0,0.5046737194061279,0.0,0.0,6.0,16.0,1.0,1.0,0.0,0.15940922498703,-5.541497230529785
RLGCKRZNRWUTMF-UHFFFAOYSA-N,RLGCKRZNRWUTMF,N=C1C(c2ccccc2)=C(O)CN1CCCO,geom_drugs,True,batch7,-6.672988414764404,0.3283078670501709,0.8137016892433167,1.2709832191467283,2.9200353622436523,0.7917993068695068,1.0,1.0,0.9411764740943908,1.0,1.8790160417556765,0.0,0.0,5.0499796867370605,0.2828186154365539,0.0,0.3432753980159759,0.0,0.0,7.0,21.0,4.0,3.0,0.1258333325386047,0.3459156453609466,-6.672988414764404
RLJPEHJIOJINEG-UHFFFAOYSA-O,RLJPEHJIOJINEG,Cc1ccc(C(OCC[NH+](C)C)c2cccc(C(F)(F)F)c2)cc1,geom_drugs,True,batch7,-4.877951145172119,0.2518197000026703,4.081899642944336,4.796890735626221,1.6064225435256958,1.1228673458099363,1.0,0.9711086750030518,0.4583333432674408,0.0,2.2451095581054688,0.0,0.0030220646876841,6.254727363586426,0.2269356697797775,0.0622978508472442,0.7368725538253784,0.0,0.0,3.0,19.0,1.0,2.0,0.0,0.1547890305519104,-4.877951145172119
RLNWTINHPMBKEJ-UHFFFAOYSA-N,RLNWTINHPMBKEJ,Cc1c(F)cccc1NS(=O)(=O)c1ccccc1C#N,geom_drugs,True,batch7,-5.116765975952148,0.2823577523231506,3.168489933013916,2.7087578773498535,2.445183753967285,0.8642867207527161,1.0,0.7486073970794678,0.6000000238418579,1.0,1.9898004531860352,0.0,0.0,3.368231773376465,0.6445062756538391,0.0,0.7460221648216248,1.0,0.3360733985900879,9.0,15.0,3.0,0.0,0.124499998986721,0.1688188165426254,-5.116765975952148
RMEMWNQXLLPLBM-SFQUDFHCSA-N,RMEMWNQXLLPLBM,CN1C(=O)/C(=C/c2cccn2-c2ccc3ccccc3c2)C(=O)NC1=S,geom_drugs,True,batch7,-5.532434463500977,0.2506182491779327,4.078741073608398,4.830828666687012,2.162285804748535,1.10996413230896,1.0,1.0,0.5,0.0,2.249662160873413,0.0,0.0,7.139532089233398,0.2691822350025177,0.0,0.9023563861846924,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.1350544840097427,-5.532434463500977
RMFUZWDYVHLCRD-UHFFFAOYSA-N,RMFUZWDYVHLCRD,O=C(Nc1ccc2c(c1)OCO2)c1ccc[n+]([O-])c1,geom_drugs,True,batch7,-5.852430820465088,0.3435575664043426,2.803816318511963,3.6966283321380615,2.624183416366577,0.7721003293991089,1.0,0.7457547783851624,0.6315789222717285,1.0,1.9749161005020144,0.0,0.0,4.726227760314941,0.2020627409219741,0.0,0.4137943089008331,0.0,0.0,5.0,14.0,4.0,3.0,0.1611111164093017,0.1589353382587433,-5.852430820465088
RMNBYKGNVOZKMR-UHFFFAOYSA-N,RMNBYKGNVOZKMR,COc1ccccc1C1CCN(Cc2ccccc2Cl)CC1,geom_drugs,True,batch7,-5.652050971984863,0.2791979610919952,4.024172782897949,5.076469898223877,1.9805495738983152,1.0679856538772583,1.0,1.0,0.5454545617103577,0.0,2.227091073989868,0.0,0.0614633597433567,3.928948402404785,0.0,0.1403907835483551,0.4936306476593017,0.0,0.0,5.0,23.0,1.0,1.0,0.0,0.1697893440723419,-5.652050971984863
RMPGVXROEJRFMZ-UHFFFAOYSA-N,RMPGVXROEJRFMZ,O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnccn1,geom_drugs,True,batch7,-4.723504543304443,0.3440608382225036,1.7052788734436035,1.2306890487670898,2.3358371257781982,0.7849462628364563,1.0,0.9670400023460388,0.75,0.0,2.3967137336730957,0.0,0.0011959704570472,5.873367786407471,0.6742362380027771,0.0071397796273231,0.4732626974582672,0.0,0.0,4.0,17.0,4.0,2.0,0.0548000000417232,0.1377726048231125,-4.723504543304443
RMXGMFFYIQHSGJ-UHFFFAOYSA-N,RMXGMFFYIQHSGJ,N#CC1=C(N)OC2=C(C(=O)CCC2)C1C1C=CCCC1,geom_drugs,True,batch7,-5.497131824493408,0.252537727355957,3.612540245056152,2.7570338249206543,1.3670015335083008,0.9134336709976196,1.0,1.0,0.6499999761581421,2.0,1.954618453979492,0.0,0.0,4.1995849609375,0.3916033208370209,0.0,0.5300433039665222,0.0,0.0,7.0,18.0,2.0,2.0,0.1342500001192093,0.1582337468862533,-5.497131824493408
RMZFWYXDHVBCQQ-UHFFFAOYSA-N,RMZFWYXDHVBCQQ,COc1cccc(C(=O)Nc2ccccc2OC(F)(F)F)c1,geom_drugs,True,batch7,-5.0651469230651855,0.2573336958885193,3.6536498069763184,4.5185346603393555,1.97870135307312,0.9072974920272828,0.9709548354148864,0.7716982960700989,0.5,1.0,1.965896248817444,0.0,0.000147843544255,6.763733386993408,0.2620777189731598,0.0070751965977251,0.8029366135597229,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.1732058227062225,-5.0651469230651855
RMZNUQAQSGKEDU-OVCLIPMQSA-N,RMZNUQAQSGKEDU,Cc1cc(C)nc(N/N=C/c2ccc(Cl)cc2)n1,geom_drugs,True,batch7,-4.9342122077941895,0.2944532930850982,3.1634762287139893,3.956200122833252,1.58234703540802,0.8295913934707642,0.9698625802993774,0.6979365348815918,0.6111111044883728,1.0,1.9159141778945925,0.0,0.0,2.6682519912719727,0.0,0.0,0.7818994522094727,0.0,0.0,7.0,14.0,4.0,0.0,0.0,0.2535007894039154,-4.9342122077941895
RNINCMDIAINRNJ-UHFFFAOYSA-N,RNINCMDIAINRNJ,O=c1ccc2cc([N+](=O)[O-])c(CCO)cc2o1,geom_drugs,True,batch7,-6.125770092010498,0.3966297507286072,2.5797507762908936,2.0897819995880127,2.257796049118042,0.7036272287368774,0.9532087445259094,0.8413913249969482,0.7058823704719543,1.0,1.896830916404724,0.0,0.0239715408533811,3.093076229095459,0.0,0.0480803065001964,0.6915737390518188,0.0,0.0,4.0,14.0,2.0,2.0,0.1865555495023727,0.2119783908128738,-6.125770092010498
RNNCXCVCQTWOAN-UHFFFAOYSA-N,RNNCXCVCQTWOAN,CCOC(=O)c1nc2cc3n(c(C)c-2c1C)C(C)C(C)=C3C,geom_drugs,True,batch7,-5.102364540100098,0.2655839323997497,4.169283390045166,4.388031005859375,1.3143988847732544,1.0321433544158936,1.0,0.8973469734191895,0.5454545617103577,1.0,2.0914974212646484,0.0,0.0498464554548263,2.935133934020996,0.1818186193704605,0.1014567986130714,0.4236601591110229,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1447784900665283,-5.102364540100098
ROGMGUWHSRLEIF-UHFFFAOYSA-N,ROGMGUWHSRLEIF,CCn1ncc(Cl)c1C(=O)NC(C)c1ccccc1,geom_drugs,True,batch7,-5.765279769897461,0.2791035771369934,0.712363064289093,2.018672466278076,3.2290124893188477,0.894508957862854,1.0,1.0,0.7894737124443054,0.0,2.1702616214752197,0.0,0.0,1.900679588317871,0.1637541949748993,0.0,0.5703266263008118,0.0,0.0,6.0,20.0,4.0,1.0,0.0,0.289313793182373,-5.765279769897461
ROGZUXWCQAZKGO-UHFFFAOYSA-N,ROGZUXWCQAZKGO,Oc1c(Cl)cc(Cl)cc1CNc1ccc(Br)cn1,geom_drugs,True,batch7,-5.628035545349121,0.2770439386367798,2.777804374694824,3.672743320465088,1.8941150903701784,0.8551971316337585,1.0,0.9224947094917296,0.6666666865348816,2.0,1.705006718635559,0.0,0.0,3.869362115859986,0.6788330078125,0.0,1.0,1.0,0.7940887808799744,3.0,16.0,2.0,2.0,0.0,0.1476597189903259,-5.628035545349121
RPAMRKFXDZKLKU-UHFFFAOYSA-N,RPAMRKFXDZKLKU,O=C(CCn1cnnn1)Nc1cccc(F)c1,geom_drugs,True,batch7,-5.586368083953857,0.4003921449184418,1.6200098991394043,3.071547746658325,2.565235376358032,0.7132616639137268,1.0,0.9192217588424684,0.9411764740943908,0.0,2.4139111042022705,0.0,0.0,3.2241744995117188,0.0,0.0,0.7009197473526001,0.0,0.0,5.0,17.0,6.0,0.0,0.2116666734218597,0.2801039814949035,-5.586368083953857
RPMRHXZIJWNMJC-UHFFFAOYSA-N,RPMRHXZIJWNMJC,CCOC(=O)CSc1c(-c2cccs2)[nH]c2ccccc12,geom_drugs,True,batch7,-4.6872687339782715,0.2442691922187805,4.2996954917907715,3.756720542907715,2.053316354751587,0.977519690990448,0.9685714244842528,0.7935730814933777,0.523809552192688,1.0,1.6913951635360718,0.0,0.0082256207242608,5.817374229431152,0.4505746066570282,0.0456003732979297,0.4127634763717651,0.0,0.0,2.0,14.0,1.0,2.0,0.0,0.1646480858325958,-4.6872687339782715
RPRXXGPMSMLHQU-UHFFFAOYSA-N,RPRXXGPMSMLHQU,CCNc1ccc(P(=S)(N(C)C)N(C)C)cc1,geom_drugs,True,batch7,-5.088769912719727,0.3022031188011169,2.784520387649536,4.049343109130859,2.2031102180480957,0.936229407787323,1.0,0.8495286703109741,0.5882353186607361,0.0,2.2295796871185303,0.0,0.0799680203199386,1.7092519998550415,0.5149047374725342,0.1393807232379913,1.0,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1211487278342247,-5.088769912719727
RPSOLZRELOLSFM-UHFFFAOYSA-O,RPSOLZRELOLSFM,COc1ccc2c(c1)c(CC[NH3+])c(C)n2Cc1ccccc1,geom_drugs,True,batch7,-5.761297702789307,0.263068288564682,4.126906871795654,3.471893072128296,1.3808072805404663,1.0463942289352417,1.0,0.9970521926879884,0.5,0.0,2.2331721782684326,0.0,0.0237356442958116,5.912282466888428,0.5264286994934082,0.1493207663297653,0.8045938014984131,0.0,0.0,5.0,20.0,1.0,2.0,0.0,0.196276307106018,-5.761297702789307
RPSUIZACPNBTRM-UHFFFAOYSA-N,RPSUIZACPNBTRM,O=C(Nc1cccc(F)c1)c1ccc(-c2ccccc2C(F)(F)F)o1,geom_drugs,True,batch7,-4.809727668762207,0.2101973295211792,5.644345760345459,6.164320945739746,2.488112449645996,0.9912257790565492,0.8141247630119324,0.6707769632339478,0.4000000059604645,0.0,2.209661960601806,0.0,4.4191693859829684e-08,10.088818550109863,0.1975190341472625,0.0125551344826817,0.5034853219985962,0.0,0.0,3.0,12.0,2.0,2.0,0.0,0.1837867349386215,-4.809727668762207
RPXVIAFEQBNEAX-UHFFFAOYSA-N,RPXVIAFEQBNEAX,N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-],geom_drugs,True,batch7,-5.790060997009277,0.4086445868015289,3.223928451538086,2.6108639240264893,2.1764140129089355,0.6414337158203125,0.8645235300064087,0.5682191252708435,0.7058823704719543,0.0,2.3654582500457764,0.0,0.0,1.6105146408081057,0.598904550075531,0.0,0.8135482668876648,0.0,0.0,3.0,9.0,5.0,2.0,0.7567708492279053,0.1410580575466156,-5.790060997009277
RQEIIFCRPGBNDP-VGOFMYFVSA-N,RQEIIFCRPGBNDP,O=C(N/N=C/c1ccc(Br)s1)c1ccncc1,geom_drugs,True,batch7,-5.339554786682129,0.3088243305683136,1.2825740575790403,1.2915401458740234,3.1783227920532227,0.7802150249481201,0.8865653276443481,0.59416264295578,0.6470588445663452,1.0,2.0599918365478516,0.0,0.0,2.2875359058380127,0.5839865803718567,0.0,0.3104695677757263,1.0,0.9049949645996094,5.0,9.0,3.0,0.0,0.0,0.168310284614563,-5.339554786682129
RQLXDFUYSXYHQP-UHFFFAOYSA-N,RQLXDFUYSXYHQP,O=S(=O)(NCc1cccnc1)c1ccc(Cl)cc1,geom_drugs,True,batch7,-5.638809680938721,0.3156752288341522,0.5832473635673523,2.0069169998168945,3.166516065597534,0.8238566517829895,1.0,0.9192217588424684,0.8333333134651184,0.0,2.2201316356658936,0.0,0.0,1.2990870475769043,0.6683628559112549,0.0,1.0,0.0,0.0,4.0,17.0,4.0,0.0,0.0,0.2223618477582931,-5.638809680938721
RQTWKJRZIHKQIX-UHFFFAOYSA-N,RQTWKJRZIHKQIX,Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)nc1,geom_drugs,True,batch7,-4.995840072631836,0.287118911743164,2.989790678024292,3.5836493968963623,1.9736900329589844,0.8722580671310425,1.0,0.8454599976539612,0.6190476417541504,1.0,1.89279043674469,0.0,0.0191146917641162,4.33786153793335,0.5538849830627441,0.0264204796403646,1.0,0.0,0.0,2.0,16.0,4.0,1.0,0.0,0.1286620497703552,-4.995840072631836
RQVAZJQKYAGVAJ-UHFFFAOYSA-N,RQVAZJQKYAGVAJ,CCn1c2ccccc2c2cc(NC(=S)N3CCOCC3)ccc21,geom_drugs,True,batch7,-4.779479026794434,0.2506436109542846,2.868807792663574,3.497753620147705,1.867733120918274,1.1081863641738892,1.0,1.0,0.625,0.0,2.150418281555176,0.0,0.0,1.3546850681304932,0.9510601758956908,0.0,1.0,0.0,0.0,6.0,21.0,3.0,3.0,0.0,0.2272429764270782,-4.779479026794434
RQWXBPMJZHPGEX-BQYQJAHWSA-N,RQWXBPMJZHPGEX,CC(=O)Nc1cccc(C(=O)/C=C/c2ccco2)c1,geom_drugs,True,batch7,-5.904350280761719,0.2978451550006866,0.5126371383666992,1.8897945880889893,3.3582024574279785,0.8362724184989929,1.0,0.9670400023460388,0.7368420958518982,1.0,1.875325322151184,0.0,0.0,6.013428688049316,0.2807009220123291,0.0,0.6705836653709412,0.0,0.0,1.0,17.0,3.0,2.0,0.0,0.1424881517887115,-5.904350280761719
RRDSXPQGOFYKPD-UHFFFAOYSA-N,RRDSXPQGOFYKPD,O=C(O)c1ccc2c(c1)ncn2C1CCCCCC1,geom_drugs,True,batch7,-5.804260730743408,0.3524880409240722,2.733144998550415,3.5932483673095703,1.9580141305923464,0.8691326379776001,1.0,1.0,0.7368420958518982,1.0,1.617451548576355,0.0,0.1610996723175048,4.057290077209473,0.4828431904315948,0.1935933530330658,1.0,0.0,0.0,8.0,27.0,2.0,0.0,0.0,0.1667771190404892,-5.804260730743408
RRFIGUHVIZZXQT-UHFFFAOYSA-N,RRFIGUHVIZZXQT,Cc1cccc(Nc2nc(N)nc(CCl)n2)c1,geom_drugs,True,batch7,-5.796656131744385,0.3400902450084686,3.015127420425415,3.740642786026001,1.8096145391464231,0.770838737487793,0.98212867975235,0.7716982960700989,0.6470588445663452,1.0,1.982338786125183,0.0,0.0,4.13038444519043,0.3905519545078277,0.0,0.3404831290245056,0.0,0.0,5.0,15.0,3.0,1.0,0.1671999990940094,0.1270687133073806,-5.796656131744385
RRSLLQLMRWNJBR-UHFFFAOYSA-N,RRSLLQLMRWNJBR,O=C(Nc1cccc(Cl)c1)C1C2CCC3C(CCC21)C3(Cl)Cl,geom_drugs,True,batch7,-5.853211879730225,0.251212865114212,3.3738086223602295,3.10640287399292,0.7403078675270081,1.0793118476867676,1.0,1.0,0.5909090638160706,0.0,2.154160261154175,0.0,0.0,4.892712116241455,0.3936179578304291,0.0,0.9187729358673096,0.0,0.0,7.0,26.0,0.0,1.0,0.0,0.1624673306941986,-5.853211879730225
RRXRGGDXVXFXRD-UHFFFAOYSA-O,RRXRGGDXVXFXRD,Cc1ccc(C)c(OCC(O)C[NH+]2C(C)CCCC2C)c1,geom_drugs,True,batch7,-5.990874290466309,0.241371601819992,2.410310745239258,3.7880027294158936,2.436897039413452,1.0979784727096558,1.0,1.0,0.6190476417541504,1.0,1.9294230937957764,0.0,0.0012510194210335,7.092189788818359,0.0,0.1104310676455497,0.6470348834991455,0.0,0.0,6.0,25.0,2.0,2.0,0.0,0.1654261648654937,-5.990874290466309
RSFIIOTVZILTGF-UHFFFAOYSA-N,RSFIIOTVZILTGF,N#CCc1nn(-c2ccc(F)cc2)c(N)c1C#N,geom_drugs,True,batch7,-6.196807861328125,0.367567241191864,2.0257387161254883,3.1726996898651123,2.0081262588500977,0.742250919342041,1.0,0.991767406463623,0.8333333134651184,1.0,2.089439392089844,0.0,0.0,4.291138648986816,0.0,0.0,0.3497898280620575,0.0,0.0,4.0,16.0,3.0,1.0,0.3142000138759613,0.223286360502243,-6.196807861328125
RSILATDGOHRJRT-UHFFFAOYSA-N,RSILATDGOHRJRT,O=C(Nc1ccc2c(c1)OCCO2)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch7,-5.731925964355469,0.2662840783596039,4.26527214050293,4.122996807098389,0.4157858490943908,0.902193546295166,1.0,0.8454599976539612,0.5416666865348816,1.0,1.909901142120361,0.0,0.0,4.922463417053223,0.4248411059379577,0.0,0.5653525590896606,0.0,0.0,6.0,15.0,4.0,3.0,0.0,0.1693228185176849,-5.731925964355469
RSKODTPHNQLTPZ-UHFFFAOYSA-N,RSKODTPHNQLTPZ,O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cnc[nH]1,geom_drugs,True,batch7,-4.7995076179504395,0.3421127498149872,2.0317625999450684,3.307354211807251,2.952421188354492,0.7739641666412354,1.0,0.7676295638084412,0.7894737124443054,1.0,2.058983087539673,0.0,6.423889863071963e-05,7.409209728240967,0.0,0.0107764434069395,0.2730837166309356,0.0,0.0,2.0,13.0,5.0,2.0,0.2475000023841858,0.0689005181193351,-4.7995076179504395
RSLGRYIEGYHLAF-UHFFFAOYSA-N,RSLGRYIEGYHLAF,CCN(CC)c1ccc(C(=S)NC2CCCCC2)cc1,geom_drugs,True,batch7,-5.619812965393066,0.2521486580371856,3.117133378982544,4.4920806884765625,2.5078206062316895,1.0516701936721802,1.0,1.0,0.6000000238418579,0.0,2.1306827068328857,0.0,0.0,6.099679946899414,0.0,0.0,1.0,0.0,0.0,9.0,25.0,1.0,1.0,0.0,0.156681090593338,-5.619812965393066
RSNBIESXEKYLMW-UHFFFAOYSA-N,RSNBIESXEKYLMW,CN1CCCC1CCNC1C2CC3CC(C2)CC1C3,geom_drugs,True,batch7,-7.157683372497559,0.3088763952255249,2.1534085273742676,2.0767109394073486,2.8882601261138916,0.9975627064704896,1.0,1.0,0.7368420958518982,0.0,2.2631380558013916,0.0,0.1175802126526832,2.8446614742279053,0.6910058259963989,0.1213509961962699,0.4670582413673401,0.0,0.0,11.0,33.0,1.0,1.0,0.0,0.1565553098917007,-7.157683372497559
RSTUJXDWEXYPED-UHFFFAOYSA-N,RSTUJXDWEXYPED,COc1ccc(-c2c(C(F)(F)F)nn(C)c2NC(C)=O)cc1,geom_drugs,True,batch7,-5.0378923416137695,0.2046268880367279,4.5172834396362305,5.042000770568848,1.3960813283920288,0.9306953549385072,0.8276069760322571,0.7716982960700989,0.409090906381607,2.0,1.875082731246948,0.0,0.0002698943135328,6.732515335083008,0.1864961385726928,0.0122201815247535,0.515832781791687,0.0,0.0,6.0,15.0,1.0,1.0,0.0,0.1473890095949173,-5.0378923416137695
RSZMACLXIVZQTD-UHFFFAOYSA-N,RSZMACLXIVZQTD,CCOC(=O)c1nn(-c2ccc(C)cc2)cc1O,geom_drugs,True,batch7,-5.491687297821045,0.3392271697521209,2.1752562522888184,3.4804444313049316,2.694551706314087,0.8018064498901367,1.0,0.8454599976539612,0.7777777910232544,0.0,2.171591281890869,0.0,0.0184895973652601,1.281261682510376,0.6831256747245789,0.0464138314127922,1.0,1.0,0.2712210118770599,4.0,16.0,5.0,2.0,0.0724999979138374,0.1360202431678772,-5.491687297821045
RTEDDABNZSWIMZ-UHFFFAOYSA-N,RTEDDABNZSWIMZ,COC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1,geom_drugs,True,batch7,-5.490145206451416,0.2639512419700622,3.515648126602173,3.2643284797668457,3.2548699378967285,0.8819498419761658,0.9190678596496582,0.7457547783851624,0.5789473652839661,1.0,1.902807593345642,0.0,0.0222236793488264,2.679595947265625,0.0,0.0475608855485916,0.6346905827522278,0.0,0.0,2.0,14.0,3.0,2.0,0.0,0.1626592874526977,-5.490145206451416
RTFSKDFNCDCEFX-UHFFFAOYSA-O,RTFSKDFNCDCEFX,C[NH+](C)CCCOC(=O)c1cc2ccccc2o1,geom_drugs,True,batch7,-5.510014533996582,0.3184433877468109,0.6395276784896851,1.4876948595046997,2.9623663425445557,0.8437849283218384,1.0,1.0,0.7777777910232544,0.0,2.309991359710694,0.0,0.0334516130387783,4.213587284088135,0.0,0.0864950343966484,1.0,0.0,0.0,2.0,21.0,3.0,2.0,0.0,0.1484622806310653,-5.510014533996582
RTHCYVBBDHJXIQ-INIZCTEOSA-N,RTHCYVBBDHJXIQ,CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,geom_drugs,True,batch7,-5.389866828918457,0.2797272801399231,2.048661470413208,1.7238303422927856,2.924008846282959,0.9924587607383728,1.0,1.0,0.6363636255264282,1.0,1.8076549768447876,0.0,0.0737839490175247,2.3115010261535645,0.4824102818965912,0.0898820981383323,1.0,0.0,0.0,6.0,22.0,1.0,2.0,0.0,0.1524453610181808,-5.389866828918457
RTUAPGPGSOLTSC-VAWYXSNFSA-N,RTUAPGPGSOLTSC,C/C(=C\C(=O)c1ccccc1)Nc1ccc(O)cc1,geom_drugs,True,batch7,-6.076868057250977,0.2846377193927765,1.993996024131775,3.520228862762451,2.3689215183258057,0.8597849607467651,1.0,1.0,0.6842105388641357,1.0,1.8946253061294556,0.0,0.0,4.5107855796813965,0.1726038753986358,0.0,0.2315255999565124,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.4046153426170349,-6.076868057250977
RTVQVAQHLLKTCH-UHFFFAOYSA-N,RTVQVAQHLLKTCH,O=C1c2cccnc2C(=O)N1CNc1ccc(Cl)cc1,geom_drugs,True,batch7,-6.907980442047119,0.3021551370620727,1.122841238975525,2.710405111312866,2.728379964828491,0.8459354639053345,1.0,0.9670400023460388,0.800000011920929,0.0,2.2860214710235596,0.0,0.0,1.7063167095184326,0.3841646313667297,0.0,0.7674944996833801,0.0,0.0,3.0,17.0,5.0,0.0,0.0383333340287208,0.1699749678373336,-6.907980442047119
RTZHPMFQRIGOIK-LZYBPNLTSA-N,RTZHPMFQRIGOIK,Cc1ccc(N(C)/N=C/c2ccc(Cl)cc2Cl)nn1,geom_drugs,True,batch7,-4.8946332931518555,0.2867198884487152,1.6171430349349976,3.1312100887298584,2.8990843296051025,0.8859641551971436,1.0,1.0,0.7894737124443054,0.0,2.264862060546875,0.0,0.0093887690454721,5.7221760749816895,0.0719355121254921,0.0921119377017021,0.3369362354278564,0.0,0.0,7.0,21.0,2.0,0.0,0.0,0.217727243900299,-4.8946332931518555
RUEANJVNPSZPEH-UHFFFAOYSA-N,RUEANJVNPSZPEH,O=C(CC1COc2ccccc2O1)NCc1ccccc1,geom_drugs,True,batch7,-6.40429162979126,0.2574263513088226,2.3769121170043945,3.631381511688232,2.912631034851074,0.931383490562439,1.0,0.9970521926879884,0.6666666865348816,1.0,1.8434878587722776,0.0,0.0,4.240912914276123,0.2464757710695266,0.0,0.7335458993911743,0.0,0.0,4.0,20.0,4.0,2.0,0.0,0.2209006398916244,-6.40429162979126
RUEXTHFIODMPQB-UHFFFAOYSA-N,RUEXTHFIODMPQB,CC(CCc1ccccc1)NC(=O)c1ccccc1Cl,geom_drugs,True,batch7,-5.704068183898926,0.2505834698677063,3.171292781829834,3.8684914112091064,1.495228290557861,0.963670253753662,1.0,1.0,0.6000000238418579,1.0,2.059638500213623,0.0,0.0,5.345664024353027,0.2749550342559814,0.0,0.5066140294075012,0.0,0.0,6.0,24.0,1.0,1.0,0.0,0.1676948964595794,-5.704068183898926
RUJJKIQBDJOAQA-UHFFFAOYSA-O,RUJJKIQBDJOAQA,O=C(C[NH+]1CCOCC1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch7,-5.239445686340332,0.2886376976966858,0.3457612693309784,1.6014562845230105,3.2073779106140137,0.871999979019165,1.0,1.0,0.8888888955116272,0.0,2.232271671295166,0.0,0.0,1.6204439401626587,0.4695212841033935,0.0,0.5663511157035828,0.0,0.0,4.0,22.0,4.0,2.0,0.0,0.1525301784276962,-5.239445686340332
RUMWCVIBKFFIRN-MDZDMXLPSA-N,RUMWCVIBKFFIRN,O=C(/C=C/Nc1cccc(O)c1)c1ccccc1,geom_drugs,True,batch7,-6.391880989074707,0.3217828869819641,1.5741232633590698,3.2029244899749756,2.717593193054199,0.80060213804245,1.0,0.9670400023460388,0.7777777910232544,1.0,1.8179863691329956,0.0,0.0,3.7876086235046382,0.5828152894973755,0.0,0.549775242805481,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1775597035884857,-6.391880989074707
RUOUKDXKANVSGF-UHFFFAOYSA-N,RUOUKDXKANVSGF,Fc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,-5.983465671539307,0.2460047006607055,2.352649450302124,3.2554221153259277,1.8047618865966797,0.9971899390220642,1.0,1.0,0.6818181872367859,1.0,1.9309791326522827,0.0,0.0,4.132782459259033,0.3602170050144195,0.0,0.6811898946762085,0.0,0.0,4.0,21.0,4.0,3.0,0.0,0.1050897240638732,-5.983465671539307
RVBWREBACVKBSV-UHFFFAOYSA-N,RVBWREBACVKBSV,CCOC(=O)CC1=Nc2ccccc2NC(=O)C1,geom_drugs,True,batch7,-5.994608402252197,0.3225370645523071,0.9279740452766418,2.499753475189209,2.9904115200042725,0.7995699048042297,1.0,1.0,0.8888888955116272,1.0,2.0641050338745117,0.0,0.0,3.484532594680786,0.3385770916938782,0.0,0.6307967901229858,0.0,0.0,3.0,20.0,5.0,3.0,0.1293333321809768,0.1387578845024109,-5.994608402252197
RVNANBKBWDVOGC-UHFFFAOYSA-N,RVNANBKBWDVOGC,CC(Cc1ccccc1)NC(=O)CN1CCCC1=O,geom_drugs,True,batch7,-5.970430374145508,0.2640612125396728,2.182513952255249,3.424528121948242,2.191183090209961,0.9087024927139282,1.0,1.0,0.7368420958518982,1.0,1.8943575620651243,0.0,0.0,2.6269054412841797,0.014488129876554,0.0,0.6908565163612366,0.0,0.0,9.0,21.0,4.0,2.0,0.0,0.1471373885869979,-5.970430374145508
RVUJOKVCKJNZPW-UHFFFAOYSA-O,RVUJOKVCKJNZPW,O=C(CC[NH+]1CCCCCC1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,-5.272255897521973,0.3078275024890899,0.7583529949188232,2.4097909927368164,2.9640467166900635,0.9611469507217408,1.0,1.0,0.7894737124443054,0.0,2.3489553928375244,0.0,0.1040111780166626,2.7690205574035645,0.6562995314598083,0.1089549139142036,1.0,0.0,0.0,4.0,23.0,3.0,2.0,0.0,0.1806897073984146,-5.272255897521973
RWGFQNBYOYUCIU-ZROIWOOFSA-N,RWGFQNBYOYUCIU,CN(C)c1ccc(/C=N\NC(=O)CC#N)cc1,geom_drugs,True,batch7,-5.939570426940918,0.3413712084293365,2.432248115539551,3.179234743118286,2.0575249195098877,0.7877562642097473,1.0,0.949233889579773,0.7058823704719543,0.0,2.181597948074341,0.0,0.0,5.158802032470703,0.4706791639328003,0.0,0.6180757284164429,0.0,0.0,7.0,19.0,3.0,1.0,0.0848999992012977,0.1463921517133712,-5.939570426940918
RWJCELGQGGFLBR-YVLHZVERSA-N,RWJCELGQGGFLBR,CC(C)(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1,geom_drugs,True,batch7,-4.744132041931152,0.2567462921142578,2.0537757873535156,3.0948486328125,2.8051958084106445,0.9905376434326172,1.0,1.0,0.7272727489471436,0.0,2.2635483741760254,0.0,0.0,4.150259971618652,0.8384436368942261,0.0,0.2151417434215545,1.0,0.9971346855163574,6.0,18.0,3.0,2.0,0.0,0.521669328212738,-4.744132041931152
RWKUVLRNTJXXHU-UHFFFAOYSA-N,RWKUVLRNTJXXHU,Cc1cccc(NC(=S)NCC(c2ccccc2)N(C)C)c1,geom_drugs,True,batch7,-5.428164482116699,0.2176241278648376,4.365854263305664,5.53225040435791,2.759251117706299,1.092731237411499,0.946696639060974,0.7716982960700989,0.4545454680919647,2.0,1.890573501586914,0.0,9.403270087204874e-05,8.311910629272461,0.0,0.1292749792337417,0.3880716860294342,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.1681840121746063,-5.428164482116699
RWTLIEHGUJVESA-UHFFFAOYSA-N,RWTLIEHGUJVESA,CN1CCN(C(=O)C(N)Cc2ccccc2)CC1,geom_drugs,True,batch7,-5.8300604820251465,0.3310291469097137,1.5737446546554563,3.053245306015014,2.8890976905822754,0.8862795829772949,1.0,1.0,0.8333333134651184,1.0,1.954251050949097,0.0,0.1303650885820388,2.7485263347625732,0.7236148118972778,0.137180283665657,0.9085047841072084,0.0,0.0,13.0,26.0,4.0,3.0,0.0,0.0958377793431282,-5.8300604820251465
RWZBMBKXQPUQBP-UHFFFAOYSA-N,RWZBMBKXQPUQBP,CC(C)(C)C1CCC(C(=O)Nc2nccs2)CC1,geom_drugs,True,batch7,-5.197843074798584,0.269066572189331,0.7628539204597473,2.2543911933898926,2.8378477096557617,0.9252186417579652,1.0,1.0,0.8333333134651184,0.0,2.1404471397399902,0.0,0.0,2.929692506790161,0.5977964401245117,0.0,0.9570842385292052,0.0,0.0,9.0,29.0,3.0,1.0,0.0,0.3147358298301697,-5.197843074798584
RXBPYORYAKTOPL-UHFFFAOYSA-N,RXBPYORYAKTOPL,CSc1ncc(OCc2ccccc2)c(=O)[nH]1,geom_drugs,True,batch7,-5.545928478240967,0.3525367379188537,1.352703332901001,2.790607213973999,2.898646354675293,0.7733907103538513,1.0,0.8195165395736694,0.8235294222831726,0.0,2.384537696838379,0.0,0.0,1.9355937242507937,0.2522408962249756,0.0,0.6821770668029785,0.0,0.0,1.0,15.0,4.0,1.0,0.0,0.1185580790042877,-5.545928478240967
RXCBUEUYEMUWAK-UHFFFAOYSA-N,RXCBUEUYEMUWAK,CN1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,geom_drugs,True,batch7,-7.693462371826172,0.3091654479503631,0.37695974111557,1.508234977722168,3.147327184677124,0.8833261728286743,1.0,1.0,0.8999999761581421,2.0,1.8409360647201536,0.0,0.1012617349624633,4.466151237487793,0.3512747585773468,0.1511833369731903,1.0,1.0,0.9533475041389464,4.0,19.0,5.0,3.0,0.0,0.858665943145752,-7.693462371826172
RXDWTDRPUXJDPY-UHFFFAOYSA-N,RXDWTDRPUXJDPY,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(Cl)s1,geom_drugs,True,batch7,-3.728374719619751,0.2522355318069458,4.93125057220459,3.76586389541626,0.1247789040207862,1.0496917963027954,1.0,0.8754721879959106,0.4545454680919647,0.0,2.2491908073425293,0.0,0.0,5.496175289154053,0.9067349433898926,0.0,0.4937437176704407,1.0,1.0,6.0,19.0,2.0,1.0,0.0,0.1382604986429214,-3.728374719619751
RXSSNHNJJJGLRO-UHFFFAOYSA-N,RXSSNHNJJJGLRO,C=CCNC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1,geom_drugs,True,batch7,-6.507375240325928,0.2831280827522278,1.8436180353164673,3.3366291522979736,2.3831191062927246,0.8789104223251343,1.0,1.0,0.800000011920929,1.0,1.8237690925598145,0.0,0.0169437639415264,2.2123618125915527,0.0704031661152839,0.0432459861040115,0.6861408352851868,0.0,0.0,10.0,22.0,4.0,2.0,0.0,0.1797529458999633,-6.507375240325928
RXWXLJWNSZERPI-UHFFFAOYSA-N,RXWXLJWNSZERPI,O=C(NCc1ccncc1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,-5.276974678039551,0.3327075242996216,2.1251657009124756,3.4040091037750244,2.1102914810180664,0.8125591278076172,1.0,0.8454599976539612,0.7222222089767456,0.0,2.290696859359741,0.0,0.0209502428770065,3.4832427501678467,0.0,0.042749349027872,0.7096717953681946,0.0,0.0,7.0,16.0,4.0,2.0,0.0,0.1583027988672256,-5.276974678039551
RXYDBHGLBPFZMD-VRHZNZDDSA-N,RXYDBHGLBPFZMD,CCOC(=O)N/N=C/C(Cl)=C/c1ccccc1,geom_drugs,True,batch7,-5.003750324249268,0.3330760300159454,0.5714552998542786,1.94485342502594,3.18758487701416,0.8055340647697449,1.0,0.9548940062522888,0.8235294222831726,1.0,1.980542540550232,0.0,0.0330079868435859,4.3803863525390625,0.3744595050811767,0.0467623062431812,0.7248547673225403,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.1997063159942627,-5.003750324249268
RYCJYLUYCRYJQF-UHFFFAOYSA-N,RYCJYLUYCRYJQF,Cc1ccc(C(=O)O)cc1NCc1ccncc1,geom_drugs,True,batch7,-4.860720634460449,0.3966580331325531,1.7928932905197144,3.0594513416290283,2.705082416534424,0.8051899671554565,1.0,1.0,0.8333333134651184,0.0,2.2678868770599365,0.0,0.1515323370695114,3.9691824913024902,0.3728165328502655,0.1756879687309265,0.1205148324370384,0.0,0.0,3.0,25.0,2.0,1.0,0.0185000002384185,0.246373251080513,-4.860720634460449
RYELLTXRTGYLJR-UHFFFAOYSA-N,RYELLTXRTGYLJR,Cn1c(-c2ccccc2)cnc1SCC(N)=O,geom_drugs,True,batch7,-6.716466903686523,0.3354247808456421,1.472904920578003,2.8230044841766357,3.038353443145752,0.7824802994728088,1.0,0.8714034557342529,0.8235294222831726,1.0,1.6989845037460327,0.0,0.0,2.115476369857788,0.6410791873931885,0.0,0.8507441878318787,0.0,0.0,5.0,17.0,4.0,2.0,0.0151666663587093,0.1563444584608078,-6.716466903686523
RYHZKWCQBHUIDC-UHFFFAOYSA-N,RYHZKWCQBHUIDC,COc1cccc(CNC(=S)Nc2cc(C)ccc2C)c1,geom_drugs,True,batch7,-5.470735549926758,0.2543244361877441,2.203406572341919,3.437598466873169,2.9995036125183105,1.015369176864624,1.0,1.0,0.7142857313156128,0.0,2.2472429275512695,0.0,0.0,3.9887986183166504,0.0,0.0,0.4804157316684723,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.2132039219141006,-5.470735549926758
RZFYNMIQFCNTJV-UHFFFAOYSA-N,RZFYNMIQFCNTJV,Cc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cc1,geom_drugs,True,batch7,-5.834604740142822,0.3164794147014618,2.7985711097717285,3.852081775665283,1.9143338203430176,0.9907670021057128,1.0,1.0,0.699999988079071,0.0,2.2876346111297607,0.0,0.1327999085187912,2.8644914627075195,0.6208432912826538,0.1365901827812194,1.0,0.0,0.0,7.0,28.0,2.0,2.0,0.0,0.1424183845520019,-5.834604740142822
RZWUHDHJWWDPDK-UHFFFAOYSA-N,RZWUHDHJWWDPDK,OCCN(Cc1ccccc1)CC1CCCCC1,geom_drugs,True,batch7,-5.84987735748291,0.3021908104419708,3.0269410610198975,3.723480224609375,1.6336119174957275,0.93794983625412,1.0,1.0,0.6666666865348816,1.0,1.771137833595276,0.0,0.1030799895524978,3.188298463821411,0.5284467339515686,0.1030835211277008,1.0,0.0,0.0,7.0,30.0,1.0,1.0,0.0,0.1891314387321472,-5.84987735748291
RZXASCUIRBZRRI-UHFFFAOYSA-N,RZXASCUIRBZRRI,S=C(Nc1cccc2ccccc12)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch7,-6.237761497497559,0.2405354082584381,3.200553178787231,1.9360979795455933,0.9409981966018676,1.1162724494934082,1.0,0.949233889579773,0.6000000238418579,1.0,2.027900218963623,0.0,0.0,2.943369150161743,0.0,0.0,0.4500854909420013,1.0,0.5547760725021362,12.0,20.0,5.0,3.0,0.0,0.1943890005350113,-6.237761497497559
SACYDQDBSOLPPE-UHFFFAOYSA-N,SACYDQDBSOLPPE,Cc1cc(C)c(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1,geom_drugs,True,batch7,-4.119002819061279,0.2356818914413452,4.119555473327637,5.020792007446289,1.7567532062530518,0.8663512468338013,0.7773715257644653,0.6339035630226135,0.4736842215061188,0.0,2.3970179557800293,0.0,0.0,5.966572284698486,0.3185592293739319,0.0,0.6479713916778564,0.0,0.0,0.0,11.0,1.0,0.0,0.029166666790843,0.1519329100847244,-4.119002819061279
SAJOAGWJRBYQHA-UHFFFAOYSA-N,SAJOAGWJRBYQHA,CC1(C)CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1,geom_drugs,True,batch7,-5.912637710571289,0.2553774416446686,3.845008611679077,3.2660059928894043,1.7255176305770874,0.9091039299964904,0.9657939076423644,0.6938678622245789,0.5714285969734192,1.0,2.0222184658050537,0.0,0.0,2.0428578853607178,0.6988317966461182,0.0,0.3646039068698883,1.0,0.9306498169898988,4.0,12.0,4.0,1.0,0.0476000010967254,0.1214736625552177,-5.912637710571289
SAKQJXCZZBGWHS-UHFFFAOYSA-N,SAKQJXCZZBGWHS,CCOC(=O)NC(c1ccc(C(C)C)cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch7,-4.831527233123779,0.2601045072078705,3.3948588371276855,3.7009928226470943,1.1977918148040771,1.0356415510177612,1.0,1.0,0.5,0.0,2.151604175567627,0.0,0.0159048251807689,5.2400946617126465,0.5492943525314331,0.0450205542147159,0.6100955605506897,0.0,0.0,8.0,21.0,0.0,2.0,0.0,0.4856964349746704,-4.831527233123779
SALAVIQMNUVQCC-UHFFFAOYSA-N,SALAVIQMNUVQCC,CC1CCN(c2nc3ccccc3n2CC(=O)c2ccccc2)CC1,geom_drugs,True,batch7,-5.282087326049805,0.2430330365896225,4.540176868438721,5.146629333496094,1.5810881853103638,1.1414767503738403,0.9943947792053224,0.8454599976539612,0.4399999976158142,1.0,1.6518027782440186,0.0,0.0091961612924933,5.138176441192627,0.0,0.047043140977621,0.2348461896181106,0.0,0.0,5.0,16.0,2.0,0.0,0.0,0.1589071303606033,-5.282087326049805
SAMKMCKBAPUPKB-UHFFFAOYSA-N,SAMKMCKBAPUPKB,COc1ccc(C(=O)NCc2ccccn2)cc1,geom_drugs,True,batch7,-5.4182329177856445,0.3280790746212005,0.207819789648056,1.6839213371276855,3.354912042617798,0.8057347536087036,1.0,1.0,0.9444444179534912,0.0,2.220907688140869,0.0,0.0,1.5209921598434448,0.5221284627914429,0.0,1.0,0.0,0.0,3.0,20.0,4.0,2.0,0.0,0.1384854316711425,-5.4182329177856445
SANBFZGNRVMYPL-UHFFFAOYSA-N,SANBFZGNRVMYPL,O=C(NCc1ccccn1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-5.278534412384033,0.2655949592590332,2.124259233474731,3.48524808883667,2.2654452323913574,0.9388387203216552,1.0,1.0,0.699999988079071,0.0,2.28249192237854,0.0,0.0,2.780674457550049,0.6438497304916382,0.0,0.7038962244987488,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.999761700630188,-5.278534412384033
SAOCVNPGPDQAOM-UHFFFAOYSA-N,SAOCVNPGPDQAOM,CCc1cccc2c1NC(=O)C2(O)N1CCCC(C)C1,geom_drugs,True,batch7,-5.378767013549805,0.2527762353420257,3.360042095184326,2.371936082839966,2.127690076828003,0.9518279433250428,1.0,1.0,0.699999988079071,1.0,1.818060278892517,0.0,0.0,2.4683308601379395,0.7458528280258179,0.0,1.0,1.0,0.692287266254425,15.0,22.0,4.0,2.0,0.0,0.1147637218236923,-5.378767013549805
SAOOBNDBUGRMBS-UHFFFAOYSA-N,SAOOBNDBUGRMBS,CCCC(=O)NC(Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl,geom_drugs,True,batch7,-3.602626085281372,0.2536814212799072,3.834911108016968,4.3785176277160645,1.569242000579834,1.02400004863739,1.0,0.8852009773254395,0.6000000238418579,0.0,2.337648391723633,0.0,0.0,6.117458343505859,0.1638057976961136,0.0,0.3230648636817932,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.1988428384065628,-3.602626085281372
SASDCINIMZLSPP-UHFFFAOYSA-N,SASDCINIMZLSPP,COc1ccccc1NC(=O)Nn1cnnc1,geom_drugs,True,batch7,-5.797720909118652,0.4051307439804077,0.5325051546096802,1.7785329818725586,3.184579372406006,0.7210322618484497,1.0,0.9711086750030518,0.9411764740943908,0.0,2.231121301651001,0.0,0.0237815659493207,1.6881853342056274,0.4649271965026855,0.042110901325941,0.7012807726860046,1.0,0.7583886384963989,7.0,19.0,6.0,2.0,0.3009999990463257,0.1729419380426406,-5.797720909118652
SBGMBMKVUXHESB-UHFFFAOYSA-N,SBGMBMKVUXHESB,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1CN1CCOCC1,geom_drugs,True,batch7,-4.749143600463867,0.2404530793428421,4.26434326171875,5.18867301940918,1.86932909488678,1.1234982013702393,1.0,0.8495286703109741,0.4799999892711639,1.0,1.7189759016036987,0.0,0.0,4.183803558349609,0.3100789487361908,0.0,0.6441584229469299,0.0,0.0,5.0,18.0,4.0,2.0,0.0,0.0958642065525055,-4.749143600463867
SBHULUSEDDJFDY-UHFFFAOYSA-N,SBHULUSEDDJFDY,S=C(NCc1ccccc1)NCc1ccccn1,geom_drugs,True,batch7,-5.843352317810059,0.2884964942932129,1.9109106063842771,3.2155940532684326,2.8291006088256836,0.8525018095970154,1.0,0.8973469734191895,0.6666666865348816,1.0,2.0221166610717773,0.0,0.0,3.1066150665283203,0.5215569138526917,0.0,0.8361480832099915,0.0,0.0,7.0,18.0,2.0,2.0,0.0,0.2039690464735031,-5.843352317810059
SBJPKGCAELSHAV-UHFFFAOYSA-N,SBJPKGCAELSHAV,Nc1cc(=O)[nH]c(SCc2ccccc2Cl)n1,geom_drugs,True,batch7,-6.972657680511475,0.3296249210834503,1.629635214805603,3.010455846786499,2.998065948486328,0.7770895957946777,1.0,0.9070757627487184,0.8235294222831726,2.0,1.802432656288147,0.0,0.0,6.738027095794678,0.0231599900871515,0.0,0.704707682132721,0.0,0.0,2.0,16.0,3.0,1.0,0.1471250057220459,0.159401386976242,-6.972657680511475
SBMBBHZGRABPOQ-UHFFFAOYSA-N,SBMBBHZGRABPOQ,CC(=O)Nc1ccc(OC(=O)c2ccco2)cc1,geom_drugs,True,batch7,-4.296594619750977,0.3639541864395141,1.272942066192627,1.6384077072143557,2.670560836791992,0.7690035700798035,1.0,0.7676295638084412,0.7777777910232544,1.0,2.0684945583343506,0.0,0.0398599430918693,2.3732616901397705,0.7471939325332642,0.0472874976694583,0.7398053407669067,0.0,0.0,3.0,13.0,5.0,3.0,0.1423333287239074,0.1882508546113968,-4.296594619750977
SBMYEIMIYRGZDX-UHFFFAOYSA-N,SBMYEIMIYRGZDX,CC1=NN(c2ccc(C(=O)O)c(N)c2)C(=O)C1,geom_drugs,True,batch7,-6.423840045928955,0.3841838836669922,1.9740056991577148,1.545709490776062,2.6048026084899902,0.7213476896286011,1.0,0.94516521692276,0.7647058963775635,1.0,1.8187344074249268,0.0,0.0,2.058742046356201,0.1984114199876785,0.0,0.6791090369224548,0.0,0.0,4.0,18.0,3.0,2.0,0.2999166548252105,0.1270860582590103,-6.423840045928955
SBWMCNVZIZDAOC-UHFFFAOYSA-N,SBWMCNVZIZDAOC,Cn1c(N)c(Sc2ccc(F)cc2)c(=O)n(C)c1=O,geom_drugs,True,batch7,-6.168465614318848,0.3073050677776336,3.3620617389678955,3.3459982872009277,1.0817071199417114,0.8316272497177124,1.0,0.8183004260063171,0.6842105388641357,1.0,1.808590054512024,0.0,0.0146610056981444,5.233221530914307,0.5636866688728333,0.0412103272974491,1.0,0.0,0.0,4.0,14.0,2.0,0.0,0.0667999982833862,0.1805111169815063,-6.168465614318848
SCBINQANYKUIDB-UHFFFAOYSA-N,SCBINQANYKUIDB,CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCO)CO1,geom_drugs,True,batch7,-5.248507499694824,0.2529342770576477,3.4095351696014404,4.424637317657471,2.1281650066375732,1.035870909690857,1.0,1.0,0.6363636255264282,0.0,2.290895938873291,0.0,0.0,0.9107904434204102,0.8758881092071533,0.0,1.0,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.1665971279144287,-5.248507499694824
SCHVUKKYXJNXDK-UHFFFAOYSA-N,SCHVUKKYXJNXDK,COc1ccc(CNC(=S)Nc2ccccc2C)cc1,geom_drugs,True,batch7,-5.4411540031433105,0.2616878449916839,1.787552833557129,3.1898069381713867,2.3811557292938232,0.9574766755104064,1.0,1.0,0.75,0.0,2.2921342849731445,0.0,0.0,3.5187227725982666,0.0,0.0,0.5070188641548157,0.0,0.0,6.0,20.0,3.0,3.0,0.0,0.1332321912050247,-5.4411540031433105
SCLTWTGGSMDTAB-UHFFFAOYSA-N,SCLTWTGGSMDTAB,O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1ccccn1,geom_drugs,True,batch7,-4.726449489593506,0.3071163594722748,2.168044090270996,3.720626831054687,2.394986391067505,0.8375054001808167,1.0,1.0,0.75,0.0,2.387736558914185,0.0,3.832302536466159e-05,7.50591516494751,0.1755909919738769,0.0078984731808304,0.0589287281036376,0.0,0.0,3.0,18.0,3.0,0.0,0.0,0.132617250084877,-4.726449489593506
SCQGDCCLCYBHMY-UHFFFAOYSA-N,SCQGDCCLCYBHMY,Oc1ccccc1C1CC(c2cccs2)=NC(c2ccc(Cl)cc2)N1,geom_drugs,True,batch7,-6.307583808898926,0.2259388118982315,4.3296284675598145,4.672531604766846,1.4160689115524292,1.1313835382461548,0.9822487831115724,0.8073705434799194,0.4399999976158142,2.0,2.01304292678833,0.0,0.0,4.066714763641357,0.814082682132721,0.0,1.0,1.0,0.4443351030349731,5.0,14.0,2.0,1.0,0.0,0.1822279095649719,-6.307583808898926
SDMJHDVEKJYDPV-UHFFFAOYSA-N,SDMJHDVEKJYDPV,CC12COC3(C(=O)Nc4ccc(Cl)cc4)CC1CCC32C,geom_drugs,True,batch7,-6.439462184906006,0.2473669499158859,2.376739501953125,3.80753493309021,2.4955432415008545,0.9854336977005004,1.0,1.0,0.761904776096344,1.0,2.0678257942199707,0.0,0.0,3.6596269607543945,0.3207250535488128,0.0,0.5210835337638855,0.0,0.0,11.0,29.0,3.0,1.0,0.0,0.1583312153816223,-6.439462184906006
SDPFOPRNKPFYNU-UHFFFAOYSA-N,SDPFOPRNKPFYNU,CCN1C(=O)CC(Sc2ccccc2N)C1=O,geom_drugs,True,batch7,-6.681796550750732,0.3263522684574127,2.407710313796997,3.4884285926818848,2.077875852584839,0.7944086194038391,1.0,0.8235852122306824,0.7058823704719543,1.0,2.0935182571411133,0.0,0.0,2.9378561973571777,0.0,0.0,0.3517341613769531,0.0,0.0,6.0,17.0,3.0,1.0,0.0425000004470348,0.1181835457682609,-6.681796550750732
SDPOWQNMLJCAPY-UHFFFAOYSA-N,SDPOWQNMLJCAPY,Cn1nc(C(C)(C)C)c(NC(=O)c2ccc(F)cc2)c1C(C)(C)C,geom_drugs,True,batch7,-4.838230133056641,0.2251383364200592,4.5734357833862305,5.513978958129883,1.9042502641677856,1.1585663557052612,0.9397734999656676,0.7964256405830383,0.4583333432674408,1.0,2.0783984661102295,0.0,0.0,4.546751022338867,0.2220168858766555,0.0,0.721680223941803,0.0,0.0,1.0,15.0,2.0,0.0,0.0,0.1786819100379943,-4.838230133056641
SDXFOQMATMIMKO-UHFFFAOYSA-N,SDXFOQMATMIMKO,O=S(=O)(NCC1CCCO1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-4.44275426864624,0.2869072556495666,1.0405691862106323,2.7275867462158203,2.805488348007202,0.8792257905006409,1.0,1.0,0.8500000238418579,0.0,2.355086088180542,0.0,0.0034277155064046,5.336375713348389,0.4060198962688446,0.0107286646962165,0.7764491438865662,0.0,0.0,7.0,20.0,4.0,1.0,0.0,0.2712765038013458,-4.44275426864624
SEEUCERYJBLJFG-UHFFFAOYSA-N,SEEUCERYJBLJFG,CCCC(=O)NNc1c2ccccc2nc2ccccc12,geom_drugs,True,batch7,-4.743587970733643,0.1982691437005996,5.157320976257324,5.868580341339111,1.9118943214416504,0.935139775276184,0.8071434497833252,0.5763565301895142,0.380952388048172,2.0,1.9121350049972536,0.0,0.0,3.1780481338500977,0.0,0.0,0.2630971372127533,0.0,0.0,6.0,13.0,3.0,0.0,0.0,0.1522293835878372,-4.743587970733643
SEFCEASXEICLCA-UHFFFAOYSA-N,SEFCEASXEICLCA,CC(C)(C)c1csc(NC(=O)CCc2ccccc2)n1,geom_drugs,True,batch7,-5.1633219718933105,0.2477704435586929,4.452584266662598,4.984233856201172,3.0576066970825195,0.982308268547058,1.0,0.7757669687271118,0.5,1.0,2.023143529891968,0.0,0.0,5.841787815093994,0.1851879358291626,0.0,0.5954539775848389,0.0,0.0,7.0,15.0,2.0,1.0,0.0,0.2189705222845077,-5.1633219718933105
SEFDIVJNWDBRMI-UHFFFAOYSA-N,SEFDIVJNWDBRMI,CCc1sc(C(=O)NC2CCN(C)CC2)cc1Br,geom_drugs,True,batch7,-5.918238639831543,0.3269801139831543,0.3426030576229095,1.976604700088501,3.3061788082122803,0.9375483989715576,1.0,0.94516521692276,0.7777777910232544,0.0,2.3443679809570312,0.0,0.1357327699661255,3.028510570526123,0.9102168679237366,0.1367343664169311,1.0,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.1599487364292144,-5.918238639831543
SEMLVZRNPBKHTM-UHFFFAOYSA-O,SEMLVZRNPBKHTM,CN(C)c1ccc(C[NH2+]CC2CCCO2)cc1,geom_drugs,True,batch7,-5.93644380569458,0.3424951732158661,2.6226820945739746,2.227509021759033,1.3947628736495972,0.8693046569824219,1.0,1.0,0.7058823704719543,1.0,2.0480055809020996,0.0,0.1390760838985443,3.594871997833252,0.473375141620636,0.1446044594049453,0.5492437481880188,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1274633109569549,-5.93644380569458
SETKJHJVXCHLJU-UHFFFAOYSA-N,SETKJHJVXCHLJU,O=C(Nc1ccc(N2CCOCC2)cc1)C1CC1,geom_drugs,True,batch7,-5.5324249267578125,0.2936060428619385,0.6381323337554932,2.357309341430664,3.0121548175811768,0.8434121608734131,1.0,1.0,0.8888888955116272,1.0,2.0823073387145996,0.0,0.0,4.1963911056518555,0.3876665234565735,0.0,0.7316558361053467,0.0,0.0,8.0,22.0,4.0,3.0,0.0,0.1202869787812233,-5.5324249267578125
SFFXPMCEHSIZSP-UHFFFAOYSA-O,SFFXPMCEHSIZSP,CCC(CC)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1,geom_drugs,True,batch7,-6.18648624420166,0.2946253716945648,1.4510916471481323,1.1518194675445557,2.8864855766296387,1.0272401571273804,1.0,1.0,0.75,0.0,2.1963555812835693,0.0,0.0914729386568069,3.940908670425415,0.471918523311615,0.10492854565382,0.4853520691394806,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.2039233893156051,-6.18648624420166
SFHZTRWOSXQCHP-ACCUITESSA-N,SFHZTRWOSXQCHP,O=S(=O)(/C=C/c1ccccc1)N1CCc2ccccc2C1,geom_drugs,True,batch7,-6.441402912139893,0.2605394124984741,0.6562516689300537,2.392969846725464,2.9598262310028076,0.9639283418655396,1.0,1.0,0.7142857313156128,0.0,2.3794732093811035,0.0,0.0,2.863810777664185,0.0,0.0,0.1883842647075653,0.0,0.0,7.0,22.0,3.0,0.0,0.0,0.1324596554040908,-6.441402912139893
SFOVDSLXFUGAIV-UHFFFAOYSA-O,SFOVDSLXFUGAIV,Fc1ccc(Cn2c(NC3CC[NH2+]CC3)nc3ccccc32)cc1,geom_drugs,True,batch7,-4.791226387023926,0.230751484632492,4.847541809082031,4.601297378540039,0.8190321922302246,1.0746092796325684,0.9576265215873718,0.8961308598518372,0.4583333432674408,1.0,2.0419201850891113,0.0,1.079003959603142e-05,9.378084182739258,0.4851072132587433,0.1503625810146331,0.6227892637252808,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.1417361199855804,-4.791226387023926
SFWJGPYRSHHELS-UHFFFAOYSA-N,SFWJGPYRSHHELS,CCC(CO)Nc1nc2ccc(Cl)cc2c2ccccc12,geom_drugs,True,batch7,-4.148387432098389,0.2311577796936035,5.0273895263671875,4.936590194702148,0.6416578888893127,0.9616630673408508,0.8809052109718323,0.6501182317733765,0.4285714328289032,0.0,2.119380474090576,0.0,0.0,1.1352074146270752,0.7576943039894104,0.0,1.0,0.0,0.0,1.0,14.0,3.0,2.0,0.0,0.1734875291585922,-4.148387432098389
SGBSGZQMCOTMLS-UHFFFAOYSA-O,SGBSGZQMCOTMLS,C[NH+](C)CC1CCCCC1OC(=O)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch7,-5.001353740692139,0.2506214380264282,3.7107460498809814,3.820580005645752,1.0275768041610718,1.0605591535568235,0.9808037281036376,0.8689863085746765,0.5714285969734192,0.0,2.317138195037842,0.0,0.0080580720677971,5.746881008148193,0.1319988071918487,0.0815708637237548,0.810478925704956,0.0,0.0,7.0,14.0,2.0,1.0,0.0,0.1348638534545898,-5.001353740692139
SGDQPSJNELHSAJ-UHFFFAOYSA-N,SGDQPSJNELHSAJ,COc1ccc2nc(C)cc(NCc3cccc(C(F)(F)F)c3)c2c1,geom_drugs,True,batch7,-5.976840972900391,0.2570148706436157,3.0002405643463135,4.34125280380249,2.64149808883667,1.0694193840026855,1.0,1.0,0.5600000023841858,1.0,2.0839288234710693,0.0,0.0344905257225036,3.564739942550659,0.0,0.0713138580322265,0.3431623578071594,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.2268367707729339,-5.976840972900391
SGEBYYDHCQAOPO-UHFFFAOYSA-N,SGEBYYDHCQAOPO,Brc1ccccc1OCCCCN1CCCCC1,geom_drugs,True,batch7,-6.068729400634766,0.3072262406349182,1.117538332939148,1.3782808780670166,2.573823928833008,0.9460071921348572,1.0,1.0,0.8333333134651184,0.0,2.218489170074463,0.0,0.0960957705974578,4.265807628631592,0.6907494068145752,0.1276550740003585,0.3474062979221344,0.0,0.0,9.0,28.0,2.0,2.0,0.0,0.188677966594696,-6.068729400634766
SHBPNHZFBOZWQG-UHFFFAOYSA-N,SHBPNHZFBOZWQG,COCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,geom_drugs,True,batch7,-6.475008964538574,0.2490731030702591,1.8072460889816284,3.315784215927124,2.4613358974456787,0.973075270652771,1.0,1.0,0.8999999761581421,1.0,1.7911272048950195,0.0,0.0,2.220125913619995,0.1403748989105224,0.0,1.0,0.0,0.0,10.0,27.0,4.0,2.0,0.0,0.2299350351095199,-6.475008964538574
SHFLYPPECXRCFO-UHFFFAOYSA-N,SHFLYPPECXRCFO,CCCCCCCC[N+](C)(C)Cc1ccccc1,geom_drugs,True,batch7,-2.1165528297424316,0.2541689872741699,3.614276885986328,3.985617160797119,2.0037825107574463,1.0173476934432983,1.0,1.0,0.6666666865348816,0.0,2.2280263900756836,0.0,0.0,2.8317060470581055,0.0,0.0,0.2279845029115677,0.0,0.0,3.0,27.0,1.0,1.0,0.0,0.1932767480611801,-2.1165528297424316
SHGIGPIKMQRINA-UHFFFAOYSA-N,SHGIGPIKMQRINA,CCc1cc2cccc(C)c2nc1SCC(=O)NC1CCCC1,geom_drugs,True,batch7,-5.642014503479004,0.2404829710721969,4.007973670959473,4.064905643463135,1.3740417957305908,1.1207455396652222,1.0,1.0,0.52173912525177,1.0,1.8725682497024536,0.0,0.0,6.584540367126465,0.2583032548427582,0.0,0.8194440007209778,0.0,0.0,9.0,19.0,1.0,1.0,0.0,0.1658528745174408,-5.642014503479004
SHNQEHSIAUYKKI-UHFFFAOYSA-N,SHNQEHSIAUYKKI,O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(F)cc2)c2cc(Br)ccc2N1,geom_drugs,True,batch7,-4.2314043045043945,0.2210884690284729,5.613885879516602,5.7281036376953125,0.5172677040100098,1.2490609884262085,0.8842851519584656,0.8227894902229309,0.3333333432674408,0.0,2.2126383781433105,0.0,0.0,5.949770927429199,0.5465153455734253,0.0,0.7320231199264526,0.0,0.0,4.0,14.0,1.0,2.0,0.0,0.3882756233215332,-4.2314043045043945
SHOLLWAGMFQDPW-UHFFFAOYSA-N,SHOLLWAGMFQDPW,O=S(=O)(Nc1cccnc1)c1ccc(Cl)c(C(F)(F)F)c1,geom_drugs,True,batch7,-4.461966037750244,0.2531423270702362,4.094753742218018,4.170657157897949,1.3418482542037964,0.8810322284698486,0.91250878572464,0.6201061010360718,0.523809552192688,1.0,1.9287302494049072,0.0,0.0009707693825475,6.351841449737549,0.5658504366874695,0.0116331595927476,0.7672458291053772,0.0,0.0,3.0,11.0,3.0,0.0,0.0,0.1966990828514099,-4.461966037750244
SHPIPEIGMKCMEE-UHFFFAOYSA-N,SHPIPEIGMKCMEE,CC(C)C(NC(=S)Nc1ccccc1)C(=O)O,geom_drugs,True,batch7,-4.916212558746338,0.3118969798088074,2.1800308227539062,3.601206541061402,2.208004951477051,0.829734742641449,1.0,0.8235852122306824,0.7647058963775635,0.0,2.124135255813598,0.0,0.0,3.753386974334717,0.0,0.0,0.8361645340919495,0.0,0.0,7.0,17.0,4.0,4.0,0.0226666666567325,0.23194120824337,-4.916212558746338
SHSOXQRMZLFSHA-UHFFFAOYSA-N,SHSOXQRMZLFSHA,CC12COC3(C(=O)Nc4ccc5ccccc5c4)CC1CCC32C,geom_drugs,True,batch7,-5.999871730804443,0.241009384393692,3.63303804397583,3.6099679470062256,1.3200236558914185,1.087856650352478,1.0,0.9929835200309752,0.5416666865348816,1.0,1.9519500732421875,0.0,0.0,4.975716590881348,0.2958414554595947,0.0,0.4826827049255371,0.0,0.0,8.0,18.0,2.0,1.0,0.0,0.1281560808420181,-5.999871730804443
SHZKQBHERIJWAO-AATRIKPKSA-M,SHZKQBHERIJWAO,O=C([O-])/C=C/c1ccc(Cn2ccnc2)cc1,geom_drugs,True,batch7,-5.517904281616211,0.3855934143066406,0.7034001350402832,1.5957733392715454,2.974813222885132,0.7453763484954834,1.0,1.0,0.8235294222831726,0.0,2.191193103790283,0.0,0.0234428606927394,5.574860095977783,0.0,0.1920399218797683,1.0,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.1493610292673111,-5.517904281616211
SIGDMDPKDYWZES-UHFFFAOYSA-N,SIGDMDPKDYWZES,Cc1cccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1C,geom_drugs,True,batch7,-5.0819220542907715,0.2421536296606063,3.872938632965088,4.372458457946777,1.5545152425765991,1.0515555143356323,1.0,0.8973469734191895,0.5,1.0,1.821766376495361,0.0,0.0,4.795932292938232,0.24257493019104,0.0,0.477705180644989,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.1249954551458358,-5.0819220542907715
SIOCWTZRIYXTEE-UHFFFAOYSA-N,SIOCWTZRIYXTEE,O=C(NCc1cccnc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-5.842363357543945,0.2653141617774963,2.173886299133301,3.560870885848999,2.3784966468811035,0.940043032169342,1.0,1.0,0.75,0.0,2.3977949619293213,0.0,0.0,3.3945391178131104,0.0,0.0,0.685356616973877,0.0,0.0,7.0,25.0,3.0,1.0,0.0,0.2064608782529831,-5.842363357543945
SJDSREVWUIZJFT-UHFFFAOYSA-N,SJDSREVWUIZJFT,Cc1cc(C)n(CCNC(=O)c2ccco2)n1,geom_drugs,True,batch7,-5.058248043060303,0.3385025560855865,3.1157610416412354,4.32265043258667,2.600595235824585,0.778523325920105,1.0,0.8017104268074036,0.5882353186607361,1.0,2.0366923809051514,0.0,0.0,5.876536846160889,0.155009850859642,0.0,0.5695462822914124,0.0,0.0,5.0,18.0,3.0,0.0,0.0006000000284984,0.1348931491374969,-5.058248043060303
SJRSJUWOLAGGDE-UHFFFAOYSA-N,SJRSJUWOLAGGDE,Nc1[nH]ncc1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-5.077273845672607,0.3545266091823578,1.9546531438827517,1.7397924661636353,2.873957872390747,0.7600859999656677,1.0,0.8154478669166565,0.7894737124443054,1.0,1.9871535301208496,0.0,0.0030334510374814,5.493483066558838,0.5091790556907654,0.0112990345805883,0.3684042990207672,0.0,0.0,2.0,11.0,5.0,2.0,0.3966666758060455,0.1344883888959884,-5.077273845672607
SJWAPEPYDDDXQX-UHFFFAOYSA-N,SJWAPEPYDDDXQX,Cn1c(CNC2CCCCC2)c(C#N)c2ccccc21,geom_drugs,True,batch7,-5.055469989776611,0.2872695922851562,4.080043315887451,3.513145685195923,0.5438371300697327,0.953863799571991,1.0,1.0,0.6000000238418579,0.0,2.371868848800659,0.0,0.05532181635499,4.095456123352051,0.0,0.1352026611566543,0.2335340678691864,0.0,0.0,7.0,24.0,2.0,2.0,0.0,0.1394978761672973,-5.055469989776611
SKDLDQTXYBOMRY-UHFFFAOYSA-N,SKDLDQTXYBOMRY,O=C(O)c1ccccc1NC(=O)N1CCOCC1,geom_drugs,True,batch7,-5.623046875,0.3424300849437713,0.3478235900402069,1.5420293807983398,3.301466941833496,0.7840573191642761,1.0,1.0,1.0,1.0,2.0607922077178955,0.0,0.0182738676667213,2.3953418731689453,0.0131008196622133,0.042969387024641,1.0,0.0,0.0,9.0,23.0,6.0,5.0,0.3145000040531158,0.4080522656440735,-5.623046875
SKHOVVFIOSPMED-UHFFFAOYSA-N,SKHOVVFIOSPMED,Cc1cc(S(=O)(=O)NCc2ccco2)c(C)s1,geom_drugs,True,batch7,-5.3792901039123535,0.3276088833808899,0.5956845879554749,2.238769054412842,3.023660659790039,0.8063942790031433,1.0,0.8454599976539612,0.8823529481887817,0.0,2.460756778717041,0.0,0.0,2.833630084991455,0.7209947109222412,0.0,0.7845686674118042,0.0,0.0,7.0,16.0,4.0,0.0,0.0,0.2164708524942398,-5.3792901039123535
SKJLZHXVXSIVQB-UHFFFAOYSA-N,SKJLZHXVXSIVQB,COc1ccc(OC)c(CN2CCCC(CO)C2)c1,geom_drugs,True,batch7,-5.480708599090576,0.3123082816600799,3.422126531600952,3.1835086345672607,0.8308883309364319,0.9396989345550536,1.0,1.0,0.6842105388641357,1.0,1.798917293548584,0.0,0.1264762133359909,3.1959848403930664,0.7414359450340271,0.1264767199754715,1.0,0.0,0.0,6.0,22.0,3.0,4.0,0.0,0.1582918912172317,-5.480708599090576
SKNGXLGGFGGGLV-FLIBITNWSA-N,SKNGXLGGFGGGLV,CCCOc1ccccc1/C=C1\SC(N)=NC1=O,geom_drugs,True,batch7,-5.553915977478027,0.2811197936534881,3.056205987930298,3.2171130180358887,1.2509381771087646,0.8336057066917419,0.8865653276443481,0.5682191252708435,0.6111111044883728,0.0,2.1122100353240967,0.0,0.0,2.9833638668060303,0.0,0.0,0.609112560749054,1.0,0.8604187369346619,3.0,9.0,3.0,2.0,0.0584999993443489,0.1205470263957977,-5.553915977478027
SKOZISBWYGFPBI-UHFFFAOYSA-N,SKOZISBWYGFPBI,CCOC(=O)C(C)C1(O)c2ccccc2-c2ncccc21,geom_drugs,True,batch7,-4.414392948150635,0.2235654592514038,4.537123680114746,4.68609094619751,0.9943342804908752,0.9375197291374208,0.7878791689872742,0.676061749458313,0.380952388048172,1.0,1.7196120023727417,0.0,0.0459743700921535,2.9403600692749023,0.5872729420661926,0.0467557497322559,0.4544795751571655,1.0,0.6315987706184387,5.0,15.0,2.0,2.0,0.0,0.274238646030426,-4.414392948150635
SKQZJRQMKZPVSO-UHFFFAOYSA-N,SKQZJRQMKZPVSO,CCCCc1ccc(NC(=O)C(C)CC)cc1,geom_drugs,True,batch7,-5.0290207862854,0.2801102101802826,1.6010398864746094,3.281095504760742,2.3425257205963135,0.8918996453285217,1.0,1.0,0.7647058963775635,0.0,2.1355040073394775,0.0,0.0,4.881533145904541,0.2480342835187912,0.0,0.7383790016174316,0.0,0.0,7.0,23.0,2.0,1.0,0.0,0.1528005003929138,-5.0290207862854
SKWGQFBECBXINL-UHFFFAOYSA-N,SKWGQFBECBXINL,O=C(Nc1ccccc1)N1CC=C(c2ccccc2)CC1,geom_drugs,True,batch7,-5.664159297943115,0.2644576728343963,3.163158655166626,4.624722957611084,2.424470901489258,0.951684594154358,1.0,1.0,0.6190476417541504,0.0,2.239567995071411,0.0,0.003672860795632,5.854174613952637,0.1000530049204826,0.0427461303770542,0.3520907461643219,0.0,0.0,4.0,23.0,1.0,0.0,0.0,0.1366162747144699,-5.664159297943115
SLXQPIUJPNUZIZ-UHFFFAOYSA-N,SLXQPIUJPNUZIZ,Cn1c(=O)n(C)c2cc(NS(C)(=O)=O)ccc21,geom_drugs,True,batch7,-5.4325151443481445,0.3516794741153717,3.382476329803467,2.7569289207458496,2.339540958404541,0.7666810154914856,0.9588088393211364,0.6719930768013,0.6470588445663452,0.0,2.2600784301757812,0.0,0.0091271391138434,5.731385707855225,0.5785325169563293,0.0452965535223484,0.2207763642072677,0.0,0.0,2.0,13.0,3.0,0.0,0.1091666668653488,0.1451577246189117,-5.4325151443481445
SMCUMUSHPASMPO-UHFFFAOYSA-N,SMCUMUSHPASMPO,CCC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch7,-5.987916469573975,0.2590156197547912,3.0536606311798096,4.285971641540527,2.433500289916992,0.9756272435188292,1.0,1.0,0.6666666865348816,0.0,2.2011172771453857,0.0,0.0007104514515958,7.560461044311523,0.1760963648557663,0.164794236421585,0.3120668828487396,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.2016030400991439,-5.987916469573975
SMGCEESFVIROLP-UHFFFAOYSA-N,SMGCEESFVIROLP,COc1ccc(NC(=S)NCc2cccn2C)cc1,geom_drugs,True,batch7,-5.56329870223999,0.2753061354160309,2.981588840484619,4.1948723793029785,2.6790122985839844,0.9050036072731018,1.0,0.8973469734191895,0.6842105388641357,0.0,2.1949310302734375,0.0,0.0,3.874574899673462,0.0,0.0,0.4036625325679779,0.0,0.0,5.0,17.0,3.0,3.0,0.0,0.2238903939723968,-5.56329870223999
SMHFINNGHBJTOC-UHFFFAOYSA-N,SMHFINNGHBJTOC,COc1ccc(C)cc1S(=O)(=O)Nc1ccc(F)cc1,geom_drugs,True,batch7,-4.396371364593506,0.2634928226470947,3.5359086990356445,4.099620342254639,1.7283613681793213,0.8931326270103455,0.9754457473754884,0.7445386648178101,0.6000000238418579,1.0,1.8682565689086912,0.0,0.0,4.79821252822876,0.3627143502235412,0.0,0.3330938220024109,0.0,0.0,6.0,13.0,2.0,1.0,0.0,0.1497445255517959,-4.396371364593506
SMIRZCVDEZXUJV-UHFFFAOYSA-N,SMIRZCVDEZXUJV,O=C(c1ccccc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1,geom_drugs,True,batch7,-6.359074592590332,0.2780250310897827,1.721014380455017,3.0400867462158203,2.574256181716919,0.8733189702033997,1.0,1.0,0.7368420958518982,1.0,1.9343534708023071,0.0,0.0,5.493603706359863,0.4435299634933471,0.0,0.9023743271827698,0.0,0.0,2.0,19.0,2.0,1.0,0.0,0.2154014408588409,-6.359074592590332
SMSPZZFACKLMBP-UHFFFAOYSA-N,SMSPZZFACKLMBP,CC(=O)c1ccc(NC(=S)N2CC(C)CC(C)C2)cc1,geom_drugs,True,batch7,-4.843764305114746,0.2453726828098297,2.8929028511047363,4.315021991729736,2.2818448543548584,1.0034408569335938,1.0,0.8454599976539612,0.6499999761581421,1.0,2.098151445388794,0.0,0.0,4.776181221008301,0.2097373604774475,0.0,0.8387386202812195,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1595652103424072,-4.843764305114746
SMSXKIWDXMLHJU-UHFFFAOYSA-O,SMSXKIWDXMLHJU,O=C(C[NH2+]CC1CCCO1)N1CCCCCC1,geom_drugs,True,batch7,-6.621607780456543,0.3116856813430786,2.0213704109191895,3.330629825592041,2.733795166015625,0.8833548426628113,1.0,1.0,0.7647058963775635,1.0,1.8634029626846311,0.0,0.0846669673919677,4.6826019287109375,0.3554519116878509,0.1466799229383468,0.7055420875549316,0.0,0.0,11.0,25.0,4.0,2.0,0.0,0.1642054468393325,-6.621607780456543
SMWMWPMXBMSTCX-XNTDXEJSSA-N,SMWMWPMXBMSTCX,C(=N\Nc1nc2ccccc2[nH]1)/C1CCCCC1,geom_drugs,True,batch7,-6.951846122741699,0.2887902557849884,3.0294740200042725,3.905083656311035,1.783623456954956,0.8347240090370178,1.0,0.9014156460762024,0.6666666865348816,2.0,1.879688501358032,0.0,0.0,5.14585542678833,0.1584544479846954,0.0,0.970395565032959,0.0,0.0,9.0,20.0,4.0,0.0,0.0,0.1410099416971206,-6.951846122741699
SNHRATKOAXSECW-UHFFFAOYSA-N,SNHRATKOAXSECW,COc1ccccc1C(=O)NC(C)c1cccc2ccccc12,geom_drugs,True,batch7,-5.4033002853393555,0.2529621124267578,2.641045331954956,3.9485039710998535,2.851297378540039,1.0353834629058838,1.0,1.0,0.695652186870575,0.0,2.194091796875,0.0,0.0,1.8235291242599487,0.3099736869335174,0.0,0.5407137274742126,0.0,0.0,11.0,26.0,3.0,2.0,0.0,0.1475675106048584,-5.4033002853393555
SNTBZWHAVYFUDL-UHFFFAOYSA-N,SNTBZWHAVYFUDL,S=C(NCCc1ccccn1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch7,-5.967250823974609,0.2612992525100708,2.2020537853240967,3.494957208633423,2.5166962146759033,0.9595985412597656,1.0,0.8973469734191895,0.6499999761581421,0.0,2.1033132076263428,0.0,0.0,3.2040929794311523,0.0,0.0,0.4494301378726959,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.5659209489822388,-5.967250823974609
SOBDWVFMGUCUET-UHFFFAOYSA-N,SOBDWVFMGUCUET,Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CSC3)cc1,geom_drugs,True,batch7,-5.18493127822876,0.2167277932167053,4.296836853027344,5.432499885559082,2.5336265563964844,1.0337778329849243,0.8946895599365234,0.7716982960700989,0.4347825944423675,1.0,2.0650389194488525,0.0,0.0,7.188544273376465,0.0,0.0,0.1004257798194885,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.6079757213592529,-5.18493127822876
SOBXSVJYSCXYCW-UHFFFAOYSA-N,SOBXSVJYSCXYCW,O=C(Nc1ccc2c(c1)OCCO2)N1CCOCC1,geom_drugs,True,batch7,-5.606726169586182,0.3159492015838623,3.199882984161377,3.7976574897766113,1.9098141193389893,0.833577036857605,1.0,0.8454599976539612,0.6842105388641357,0.0,2.2999086380004883,0.0,0.014340060763061,5.298168659210205,0.3274120688438415,0.0431048311293125,0.7107166647911072,0.0,0.0,6.0,15.0,4.0,4.0,0.0003333333297632,0.1427506059408188,-5.606726169586182
SOMVCSGFSWAGIK-UHFFFAOYSA-N,SOMVCSGFSWAGIK,CC(C)OC(=O)CSc1nc2ncccc2[nH]1,geom_drugs,True,batch7,-5.251655101776123,0.340997040271759,1.129028081893921,2.5480263233184814,3.123584032058716,0.7825089693069458,1.0,0.8973469734191895,0.8235294222831726,1.0,1.6607093811035156,0.0,0.0124320946633815,0.9407656788825988,0.8425770401954651,0.0445368252694606,1.0,0.0,0.0,7.0,18.0,4.0,2.0,0.1049333363771438,0.0876888930797576,-5.251655101776123
SOVQWXJPIKYQRY-UHFFFAOYSA-N,SOVQWXJPIKYQRY,O=C(NCc1ccco1)C1Cc2cc(Cl)ccc2O1,geom_drugs,True,batch7,-6.045708656311035,0.3082990646362304,0.8744457960128784,1.3884823322296145,3.01552414894104,0.8355268836021423,1.0,0.9929835200309752,0.7894737124443054,0.0,2.2258238792419434,0.0,0.0,1.2163220643997192,0.812821626663208,0.0,1.0,0.0,0.0,5.0,18.0,4.0,3.0,0.0,0.188003122806549,-6.045708656311035
SOXJSLQLODCEKC-UHFFFAOYSA-N,SOXJSLQLODCEKC,CCN1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1,geom_drugs,True,batch7,-5.725134372711182,0.3052305281162262,0.4841455519199371,1.292622208595276,3.0655908584594727,1.0129892826080322,1.0,1.0,0.8999999761581421,0.0,2.1338024139404297,0.0,0.1126942560076713,4.011545658111572,0.6332108378410339,0.1328645199537277,0.4789060354232788,0.0,0.0,13.0,28.0,4.0,1.0,0.0,0.5760253667831421,-5.725134372711182
SPHIBLLFMHSHCM-UHFFFAOYSA-N,SPHIBLLFMHSHCM,O=C(Nc1ccc(F)cc1F)NC1CCCCCCC1,geom_drugs,True,batch7,-6.305339813232422,0.2733555138111114,3.8312509059906006,4.602746963500977,1.5306216478347778,0.9302365779876708,1.0,1.0,0.6000000238418579,1.0,1.7068192958831787,0.0,0.0347395874559879,4.132434368133545,0.3942548334598541,0.043173998594284,0.1320609599351883,0.0,0.0,13.0,24.0,3.0,2.0,0.0,0.181561678647995,-6.305339813232422
SPHISTHYEUHNGE-UHFFFAOYSA-O,SPHISTHYEUHNGE,Cc1cc(C)c(NC(=O)C(C)[NH+]2CCCCCC2)c(C)c1,geom_drugs,True,batch7,-6.242465019226074,0.263933926820755,1.8343985080718992,3.4111695289611816,2.37353777885437,1.084702491760254,1.0,1.0,0.7142857313156128,0.0,2.143714427947998,0.0,0.0285629574209451,4.699683666229248,0.2130791544914245,0.1002353131771087,1.0,0.0,0.0,12.0,26.0,3.0,0.0,0.0,0.1667313128709793,-6.242465019226074
SPONSQCCSGXLFS-UHFFFAOYSA-N,SPONSQCCSGXLFS,OC1(c2cn(Cc3ccccc3)nn2)CCCCC1,geom_drugs,True,batch7,-5.718729496002197,0.2813032567501068,0.6511340737342834,2.0835888385772705,3.239617347717285,0.8888888955116272,1.0,1.0,0.8947368264198303,0.0,2.140331506729126,0.0,0.0,3.644633054733277,0.0568353347480297,0.0,0.1108437851071357,0.0,0.0,6.0,25.0,4.0,1.0,0.0,0.1538407057523727,-5.718729496002197
SPQJEAQWLSRWDJ-UHFFFAOYSA-N,SPQJEAQWLSRWDJ,O=C(COC(=O)c1ccco1)NC1CCCC1,geom_drugs,True,batch7,-5.120092868804932,0.3632470369338989,1.438349723815918,1.4458751678466797,3.130215883255005,0.7757419347763062,1.0,0.7198113203048706,0.7647058963775635,0.0,2.392526865005493,0.0,0.0279196072369813,1.765334129333496,0.3606144189834595,0.0467070788145065,0.8096307516098022,0.0,0.0,1.0,13.0,5.0,2.0,0.1423333287239074,0.1384211629629135,-5.120092868804932
SPXPXFQAOMQIDA-UHFFFAOYSA-N,SPXPXFQAOMQIDA,CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,geom_drugs,True,batch7,-6.489284038543701,0.3000812828540802,1.5289872884750366,3.056854248046875,2.6373913288116455,0.8681003451347351,1.0,1.0,0.8421052694320679,0.0,2.1541783809661865,0.0,0.0213159807026386,5.359983444213867,0.2592715620994568,0.1368637979030609,1.0,0.0,0.0,5.0,20.0,5.0,2.0,0.0,0.2678575813770294,-6.489284038543701
SQKMEGJOMVTRDE-UHFFFAOYSA-N,SQKMEGJOMVTRDE,O=C(NC1c2ccccc2-c2ccccc21)C(c1ccccc1)C1CCCC1,geom_drugs,True,batch7,-4.431113243103027,0.2332332283258438,5.35003662109375,5.779200077056885,1.619563102722168,1.2732616662979126,0.9328991174697876,0.8454599976539612,0.3571428656578064,0.0,2.22903823852539,0.0,0.0,4.786034107208252,0.3873943984508514,0.0,0.743594229221344,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1832249611616134,-4.431113243103027
SQKUATVLPMTXAZ-MDZDMXLPSA-N,SQKUATVLPMTXAZ,O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O,geom_drugs,True,batch7,-4.7857184410095215,0.2759852409362793,2.6608965396881104,3.765319585800171,3.0611977577209473,0.8778207898139954,1.0,0.9808375239372252,0.6499999761581421,1.0,1.9448800086975095,0.0,0.0,6.362215518951416,0.0,0.0,1.0,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.2126881927251815,-4.7857184410095215
SQLLDJRHHYJLEY-UHFFFAOYSA-N,SQLLDJRHHYJLEY,Cc1occc1C(=O)N1N=C(C2CC2)CC1(O)C(F)(F)F,geom_drugs,True,batch7,-4.065324783325195,0.2467853277921676,4.139276504516602,3.2060515880584717,1.5433162450790403,0.8740358352661133,0.8330399990081787,0.5722878575325012,0.4761904776096344,0.0,2.1198105812072754,0.0,0.0018453326774761,5.570554733276367,0.4302206337451935,0.0075198207050561,0.3966894149780273,0.0,0.0,8.0,11.0,4.0,2.0,0.0805333331227302,0.2518068552017212,-4.065324783325195
SQTJRHRZARGCIW-UHFFFAOYSA-N,SQTJRHRZARGCIW,Cc1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1F,geom_drugs,True,batch7,-5.300081729888916,0.2419575750827789,4.181150913238525,3.6951465606689458,0.3496160209178924,1.0562866926193235,1.0,0.8701874017715454,0.4799999892711639,1.0,2.0977883338928223,0.0,0.0,3.87772798538208,0.509763240814209,0.0,0.7048463821411133,0.0,0.0,9.0,16.0,2.0,2.0,0.0,0.1406775563955307,-5.300081729888916
SRBBCQOOXRLZOZ-UHFFFAOYSA-N,SRBBCQOOXRLZOZ,Cc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1,geom_drugs,True,batch7,-5.046933650970459,0.2952877283096313,4.336008548736572,4.461320877075195,0.9286608695983888,1.1646738052368164,1.0,0.94516521692276,0.4615384638309479,0.0,2.1830050945281982,0.0,0.1002674028277397,3.769460916519165,0.5317490100860596,0.1087348237633705,1.0,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.119485005736351,-5.046933650970459
SRCJEGCCEVROGN-UHFFFAOYSA-N,SRCJEGCCEVROGN,O=C1CCCCC1C(Nc1ccc(Br)cc1)c1ccccc1,geom_drugs,True,batch7,-4.844653129577637,0.2516709268093109,3.787865161895752,4.480613708496094,1.540522813796997,1.0640286207199097,1.0,0.9484381675720216,0.5,0.0,2.1133487224578857,0.0,0.0,3.6929171085357666,0.5106287598609924,0.0,1.0,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1716172844171524,-4.844653129577637
SRKRPTNWFYAYEA-UHFFFAOYSA-N,SRKRPTNWFYAYEA,CC1(c2cnc(Nc3ccccc3)s2)CCC(=O)O1,geom_drugs,True,batch7,-5.627535343170166,0.298598051071167,2.8682525157928467,3.358173131942749,1.4809852838516235,0.8566882014274597,1.0,0.7976417541503906,0.6842105388641357,1.0,1.943982481956482,0.0,0.0274339299649,1.8570797443389893,0.5316159725189209,0.0430619269609451,0.6976733207702637,0.0,0.0,6.0,16.0,4.0,2.0,0.0,0.2302560657262802,-5.627535343170166
SRNIBOREMJJMTQ-UHFFFAOYSA-N,SRNIBOREMJJMTQ,CCc1ccccc1NC1=NCC(=O)N1Cc1ccccc1,geom_drugs,True,batch7,-5.586810111999512,0.2751089036464691,3.582787275314331,2.671962261199951,2.251798629760742,0.9996559023857116,1.0,0.94516521692276,0.5909090638160706,0.0,2.246321201324463,0.0,0.0430239476263523,2.5767619609832764,0.6470962762832642,0.0474114306271076,0.418138176202774,0.0,0.0,12.0,18.0,3.0,0.0,0.0,0.1325398087501526,-5.586810111999512
SRUIOULEHXLTML-UHFFFAOYSA-N,SRUIOULEHXLTML,S=C(NC1CCCC1)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch7,-6.192269325256348,0.2420803904533386,1.4082695245742798,2.9559030532836914,2.242367744445801,1.0532759428024292,1.0,1.0,0.7142857313156128,1.0,2.090792655944824,0.0,0.0,3.9087109565734863,0.3924597203731537,0.0,0.8372818827629089,0.0,0.0,5.0,22.0,3.0,3.0,0.0,0.1628535389900207,-6.192269325256348
SSKDEIZZNPPARC-UHFFFAOYSA-N,SSKDEIZZNPPARC,CC1CN(Cc2cc(=O)n3ccsc3n2)CC(C)O1,geom_drugs,True,batch7,-6.527219295501709,0.2811655700206756,2.41815185546875,3.709136486053467,2.897402763366699,0.8864516019821167,1.0,0.7716982960700989,0.6842105388641357,1.0,1.872764229774475,0.0,0.0197144765406847,5.478407859802246,0.0,0.1443564742803573,0.8816178441047668,0.0,0.0,5.0,15.0,4.0,0.0,0.0,0.2496412694454193,-6.527219295501709
SSXFPDBNPYQTFC-UHFFFAOYSA-N,SSXFPDBNPYQTFC,COc1cccc(C(=O)NCc2cccnc2)c1,geom_drugs,True,batch7,-5.584568500518799,0.3267131745815277,0.4785619080066681,2.199744939804077,3.00447416305542,0.807655930519104,1.0,1.0,0.9444444179534912,0.0,2.24541974067688,0.0,0.0,2.6506075859069824,0.8040688037872314,0.0,1.0,0.0,0.0,9.0,22.0,4.0,2.0,0.0,0.1421275287866592,-5.584568500518799
SSZUXSUXHQNEHY-UHFFFAOYSA-N,SSZUXSUXHQNEHY,CC(C)C(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,geom_drugs,True,batch7,-4.325957298278809,0.1666806042194366,4.994849681854248,4.553335666656494,0.2458158433437347,1.0488601922988892,0.7376305460929871,0.59416264295578,0.3913043439388275,2.0,1.6634833812713623,0.0,0.0,5.424002647399902,0.5790787935256958,0.0,0.4357063174247741,0.0,0.0,4.0,10.0,1.0,2.0,0.0,0.3087867498397827,-4.325957298278809
STHGCKNDYONHDG-UHFFFAOYSA-N,STHGCKNDYONHDG,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCCCC1,geom_drugs,True,batch7,-7.0472893714904785,0.3066680133342743,0.3806798458099365,1.978079319000244,3.337702989578247,0.8382222056388855,1.0,1.0,1.0,0.0,2.190781593322754,0.0,0.0,2.028251886367798,0.1174716353416442,0.0,0.761396586894989,0.0,0.0,6.0,27.0,5.0,0.0,0.101000003516674,0.1543164998292923,-7.0472893714904785
STHGYDPUKPWQSD-UHFFFAOYSA-N,STHGYDPUKPWQSD,CC(C)CNC(=S)NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch7,-4.522377967834473,0.2998029589653015,3.078244209289551,4.243462085723877,2.6068782806396484,0.8501218557357788,1.0,0.7020052075386047,0.5882353186607361,0.0,2.2211339473724365,0.0,0.0,4.650898456573486,0.0,0.0,0.4434273838996887,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.1658184230327606,-4.522377967834473
STIXZQAZUSMSDC-UHFFFAOYSA-N,STIXZQAZUSMSDC,Cc1ccc(S(=O)(=O)CNC(=S)c2cccc(Cl)c2)cc1,geom_drugs,True,batch7,-5.493616104125977,0.2453643977642059,1.9160910844802856,2.8808445930480957,3.222992420196533,1.0035269260406494,1.0,0.7457547783851624,0.6190476417541504,1.0,2.0344557762145996,0.0,0.0,1.4902288913726809,0.5328220725059509,0.0,1.0,0.0,0.0,1.0,14.0,3.0,0.0,0.0,0.1924867928028106,-5.493616104125977
STXIAJUYLTWFBE-UHFFFAOYSA-N,STXIAJUYLTWFBE,Cc1ccccc1NC(=S)NC12CN3CN(CN(C3)C1)C2,geom_drugs,True,batch7,-6.973278045654297,0.2820447087287903,2.4788169860839844,3.764046430587769,2.1441681385040283,0.9858064651489258,1.0,0.9970521926879884,0.6190476417541504,0.0,2.141462564468384,0.0,0.0549436919391155,5.2195725440979,0.5966171026229858,0.1523190438747406,1.0,0.0,0.0,4.0,20.0,2.0,3.0,0.0,0.2198530286550521,-6.973278045654297
STZLWLMGZJVHBR-UHFFFAOYSA-N,STZLWLMGZJVHBR,COc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c1,geom_drugs,True,batch7,-5.468876361846924,0.2382374107837677,4.419870853424072,4.90189790725708,1.6157307624816897,1.2294480800628662,0.9928296208381652,0.7935730814933777,0.4285714328289032,1.0,1.97652006149292,0.0,0.0,6.425334453582764,0.3975446224212646,0.0,1.0,0.0,0.0,6.0,14.0,3.0,4.0,0.0,0.1883747428655624,-5.468876361846924
SUFXJBNUNOXVJT-UHFFFAOYSA-N,SUFXJBNUNOXVJT,Cc1cc(C(F)F)nn1CC(=O)NCc1ccco1,geom_drugs,True,batch7,-5.727678298950195,0.3092297613620758,0.8001037836074829,2.238455295562744,3.1182494163513184,0.8184946179389954,1.0,1.0,0.9473684430122375,1.0,1.8429938554763792,0.0,0.0,2.9200024604797363,0.7613240480422974,0.0,0.4327013194561004,0.0,0.0,10.0,21.0,5.0,1.0,0.0010000000474974,0.1562643200159073,-5.727678298950195
SUGUDTJGQZLJCX-UHFFFAOYSA-N,SUGUDTJGQZLJCX,O=C(N1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch7,-5.810490608215332,0.2671204507350921,2.674314260482788,3.8347327709198,2.2668464183807373,1.2836415767669678,1.0,1.0,0.6296296119689941,0.0,2.226125955581665,0.0,0.0380317531526088,3.0042545795440674,0.0,0.0767956227064132,0.4468570649623871,0.0,0.0,11.0,32.0,4.0,2.0,0.0,0.1426573097705841,-5.810490608215332
SUJPOGCFLVSXOZ-UHFFFAOYSA-N,SUJPOGCFLVSXOZ,O=C(NNC(=O)c1cccs1)c1ccc(Br)o1,geom_drugs,True,batch7,-5.183145046234131,0.3712734282016754,2.142608404159546,3.681726694107056,2.66597580909729,0.7591111063957214,1.0,0.6938678622245789,0.7647058963775635,0.0,2.3515784740448,0.0,0.0162813421338796,4.353747844696045,0.1917581856250763,0.045419905334711,0.7121499180793762,0.0,0.0,3.0,12.0,4.0,0.0,0.151199996471405,0.1966804713010788,-5.183145046234131
SULWRAUBHGTSEI-UHFFFAOYSA-N,SULWRAUBHGTSEI,C=CCN=Cc1c(C)[nH]n(-c2ccccc2)c1=O,geom_drugs,True,batch7,-5.930663585662842,0.3056003153324127,1.973684310913086,3.1458981037139893,2.841169595718384,0.8239713311195374,1.0,1.0,0.7777777910232544,1.0,1.8685725927352903,0.0,0.0,3.106182098388672,0.0,0.0,0.7854883670806885,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1353789269924163,-5.930663585662842
SUUBEGNKDYAZJH-UHFFFAOYSA-N,SUUBEGNKDYAZJH,Cc1ccc(CNC(=O)Nc2ccccc2)n1C,geom_drugs,True,batch7,-5.461795806884766,0.3145782947540283,1.998599886894226,3.1522090435028076,2.877765655517578,0.8389677405357361,1.0,0.949233889579773,0.7222222089767456,0.0,2.2748911380767822,0.0,0.0185699891299009,3.957059860229492,0.2280304878950119,0.0428617112338542,0.5018454790115356,0.0,0.0,8.0,20.0,4.0,2.0,0.0,0.1572042554616928,-5.461795806884766
SUYMDQIIVHEGDV-UHFFFAOYSA-N,SUYMDQIIVHEGDV,O=C(c1cccnc1)N1N=C2CCCCCC2C1(O)C(F)(F)F,geom_drugs,True,batch7,-6.941286563873291,0.26131072640419,0.5910088419914246,2.139944076538086,3.191194772720337,0.9690322875976562,1.0,1.0,0.91304349899292,0.0,2.2936484813690186,0.0,0.0035823455546051,1.3153276443481443,0.705176055431366,0.0087060239166021,1.0,0.0,0.0,5.0,25.0,5.0,1.0,0.0965000018477439,0.3252811133861542,-6.941286563873291
SUZPZFIHBRSYJQ-UHFFFAOYSA-O,SUZPZFIHBRSYJQ,C[NH+](CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)(C)C,geom_drugs,True,batch7,-4.368894577026367,0.2661758065223694,3.1945390701293945,4.4753007888793945,2.258363723754883,1.1874408721923828,1.0,1.0,0.5199999809265137,0.0,2.3405187129974365,0.0,0.0357385724782943,2.9756927490234375,0.0,0.072381891310215,0.7129467129707336,0.0,0.0,11.0,28.0,3.0,2.0,0.0,0.1359297782182693,-4.368894577026367
SVADYJBXEUMQJX-UHFFFAOYSA-N,SVADYJBXEUMQJX,O=C(NCCCN1CCCC1=O)c1cccs1,geom_drugs,True,batch7,-5.7955193519592285,0.3095192313194275,1.29403817653656,2.812845230102539,2.729508638381958,0.8180645108222961,1.0,1.0,0.8823529481887817,1.0,2.0880613327026367,0.0,0.0,3.702693223953247,0.0,0.0,0.7085132002830505,0.0,0.0,11.0,23.0,4.0,2.0,0.0,0.2012137621641159,-5.7955193519592285
SVCCXMTWKFWWDH-UHFFFAOYSA-N,SVCCXMTWKFWWDH,Cc1ccccc1C(=O)NC(=S)N(C)C1CCCCC1,geom_drugs,True,batch7,-4.790977478027344,0.2554505169391632,3.1446187496185303,3.007249593734741,1.0791672468185425,1.0026379823684692,1.0,0.9711086750030518,0.6499999761581421,0.0,2.1229143142700195,0.0,0.0,3.034390926361084,0.0,0.0,0.620484471321106,0.0,0.0,11.0,19.0,3.0,1.0,0.0,0.1377058327198028,-4.790977478027344
SVIWYIBZZUTARW-VMPITWQZSA-N,SVIWYIBZZUTARW,O=C(/C=C/c1ccc(Cl)cc1)NCc1ccco1,geom_drugs,True,batch7,-5.1142354011535645,0.3184226453304291,1.7566561698913574,1.6782206296920776,2.6815359592437744,0.8196989297866821,1.0,0.9192217588424684,0.7222222089767456,0.0,2.283543348312378,0.0,0.0,1.759756326675415,0.4575822353363037,0.0,0.5702664852142334,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1515955775976181,-5.1142354011535645
SVLPTSFNXDYPJY-UHFFFAOYSA-N,SVLPTSFNXDYPJY,O=C(CCc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch7,-5.549386501312256,0.2640656232833862,0.4691844582557678,1.6126251220703125,3.2944655418395996,0.9606595039367676,1.0,1.0,0.6818181872367859,0.0,2.1895270347595215,0.0,0.0065702525898814,4.629207134246826,0.6879796981811523,0.0109485862776637,0.4160932898521423,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.2375925481319427,-5.549386501312256
SVYMFFQOQWQIIQ-UHFFFAOYSA-N,SVYMFFQOQWQIIQ,S=C(CN1CCCC1=S)NCCc1ccccc1,geom_drugs,True,batch7,-5.450592517852783,0.2705479562282562,2.81315016746521,3.4456138610839844,1.6596107482910156,0.9200000166893004,1.0,1.0,0.7222222089767456,0.0,2.112679958343506,0.0,0.0,5.386107921600342,0.0,0.0,0.4633497893810272,0.0,0.0,5.0,23.0,2.0,2.0,0.0,0.1637106537818908,-5.450592517852783
SWBSRZHHAGZGAQ-UHFFFAOYSA-N,SWBSRZHHAGZGAQ,CCC(=O)c1cccc2c1N=CC1=C(CC(C)(C)CC1=O)N2,geom_drugs,True,batch7,-6.549644947052002,0.2549050748348236,3.545924186706543,3.851152181625366,1.473778486251831,1.0084874629974363,1.0,1.0,0.6363636255264282,0.0,2.2532880306243896,0.0,0.0,1.9315651655197144,0.3163301944732666,0.0,0.6119403839111328,0.0,0.0,7.0,21.0,3.0,1.0,0.0,0.1301963478326797,-6.549644947052002
SWGYHTQTOOLQEZ-UHFFFAOYSA-O,SWGYHTQTOOLQEZ,CCC(C)[NH2+]CCCOc1ccc(Cl)cc1C(C)(C)C,geom_drugs,True,batch7,-2.0326485633850098,0.248560145497322,4.873654842376709,5.906716823577881,2.3933098316192627,1.097118258476257,0.9191616773605348,0.8057790994644165,0.3499999940395355,0.0,2.3252670764923096,0.0,0.0398790128529071,4.594839572906494,0.0,0.1297217607498169,0.2666536867618561,0.0,0.0,3.0,20.0,1.0,1.0,0.0,0.1183004900813102,-2.0326485633850098
SWISVVFGINVCBP-UHFFFAOYSA-N,SWISVVFGINVCBP,CSc1ncc(Cl)c(C(=O)Nc2cccc(C)c2)n1,geom_drugs,True,batch7,-5.460445880889893,0.2861639261245727,0.6205639839172363,2.356595754623413,2.9664759635925293,0.8774193525314331,1.0,1.0,0.8421052694320679,0.0,2.1975717544555664,0.0,0.0,2.9012527465820312,0.0,0.0,0.4738090336322784,0.0,0.0,3.0,16.0,4.0,1.0,0.0,0.1556193083524704,-5.460445880889893
SWJUFNXTWATZQF-UHFFFAOYSA-N,SWJUFNXTWATZQF,CC1CCC(NC(=O)c2ccc3nc[nH]c3c2)CC1,geom_drugs,True,batch7,-5.781874656677246,0.2738409340381622,0.8882067203521729,1.4036120176315308,3.056926965713501,0.8827527165412903,1.0,1.0,0.8421052694320679,1.0,1.75045907497406,0.0,0.0,1.3719643354415894,0.6306599974632263,0.0,0.9491351842880248,0.0,0.0,1.0,27.0,2.0,2.0,0.0,0.1063691601157188,-5.781874656677246
SWJZESQMXHBAAK-UHFFFAOYSA-N,SWJZESQMXHBAAK,CN1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1,geom_drugs,True,batch7,-4.841784954071045,0.2205939888954162,3.9499762058258057,4.4733734130859375,1.5384360551834106,1.024057388305664,0.8841312527656555,0.6233790516853333,0.5,2.0,1.9212440252304075,0.0,0.0352972000837326,5.545538425445557,0.4647362530231476,0.1396572887897491,1.0,0.0,0.0,0.0,10.0,4.0,3.0,0.0,0.1630935221910476,-4.841784954071045
SWMIZPSQIGXZEF-UHFFFAOYSA-N,SWMIZPSQIGXZEF,CSC(=NC#N)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch7,-5.102512359619141,0.3253282606601715,1.4763575792312622,1.6962958574295044,2.889697790145874,0.8497490882873535,1.0,0.8754721879959106,0.7777777910232544,1.0,2.0961461067199707,0.0,0.0784859359264373,4.628278732299805,0.313647598028183,0.1307013034820556,0.5246936082839966,0.0,0.0,8.0,19.0,5.0,1.0,0.0,0.1543831974267959,-5.102512359619141
SWRGZBCPMNKQHI-UHFFFAOYSA-N,SWRGZBCPMNKQHI,Cc1ccc(C(=O)CNc2ccc(C)cc2C)cc1,geom_drugs,True,batch7,-5.729744911193848,0.2735728323459625,1.3241333961486816,1.4939680099487305,2.7622673511505127,0.9101935625076294,1.0,1.0,0.8421052694320679,0.0,2.3112235069274902,0.0,0.0,1.1940380334854126,0.8421887755393982,0.0,1.0,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.1748887747526168,-5.729744911193848
SWYRUPJFIGXWNQ-UHFFFAOYSA-N,SWYRUPJFIGXWNQ,COc1ccccc1NC(=O)c1ccc2c(c1)OCO2,geom_drugs,True,batch7,-5.58190393447876,0.2866711020469665,3.2757062911987305,4.43068265914917,2.715423822402954,0.8445878028869629,0.9749765992164612,0.7198113203048706,0.6000000238418579,1.0,1.9355506896972656,0.0,0.0,4.510829448699951,0.2328560650348663,0.0,0.8223288655281067,0.0,0.0,3.0,13.0,4.0,3.0,0.0,0.1571651399135589,-5.58190393447876
SXKFAZPMGZFDEY-BQYQJAHWSA-N,SXKFAZPMGZFDEY,O=C1CN(C(=O)/C=C/c2ccco2)c2ccccc2N1,geom_drugs,True,batch7,-4.694263458251953,0.2456885427236557,4.746827602386475,4.207649230957031,1.1254099607467651,0.8389677405357361,0.7578669786453247,0.6460495591163635,0.449999988079071,0.0,2.3817641735076904,0.0,0.0,3.7280449867248535,0.6089856028556824,0.0,0.6702801585197449,0.0,0.0,2.0,12.0,2.0,1.0,0.0170000009238719,0.1449989378452301,-4.694263458251953
SXMBVQGMRUFUQO-UHFFFAOYSA-N,SXMBVQGMRUFUQO,COc1ccc2c(CCNC(N)=S)c[nH]c2c1,geom_drugs,True,batch7,-6.813815116882324,0.3080585896968841,2.8216991424560547,4.169626235961914,2.8273022174835205,0.8057634234428406,1.0,0.94516521692276,0.7058823704719543,2.0,1.8107136487960815,0.0,0.0,4.369474411010742,0.0119582610204815,0.0,0.3327808678150177,0.0,0.0,4.0,18.0,2.0,2.0,0.0255833324044942,0.1889121234416961,-6.813815116882324
SXMZAYIWZDEIJS-UHFFFAOYSA-N,SXMZAYIWZDEIJS,S=C(NN=C1C2CC3CC(C2)CC1C3)Nc1ccccc1,geom_drugs,True,batch7,-6.479123592376709,0.2465834617614746,3.645585775375366,4.692135334014893,3.170959711074829,0.9919426441192628,1.0,1.0,0.5714285969734192,1.0,1.9461653232574463,0.0,0.0,4.82834529876709,0.0,0.0,0.667919933795929,0.0,0.0,10.0,24.0,2.0,0.0,0.0,0.1921081393957138,-6.479123592376709
SXSUDRGUXPALIB-UHFFFAOYSA-N,SXSUDRGUXPALIB,O=C(O)C1CC(O)CN1C(=S)Nc1ccccc1,geom_drugs,True,batch7,-4.8709797859191895,0.2614253461360931,4.251410007476807,4.3356757164001465,1.313060641288757,0.8231111168861389,0.8210479021072388,0.6460495591163635,0.5,1.0,1.8046609163284304,0.0,0.0,6.766313552856445,0.0,0.0,1.0,0.0,0.0,2.0,12.0,1.0,3.0,0.0426666662096977,0.1761648058891296,-4.8709797859191895
SXXGWGNELXGULR-UHFFFAOYSA-N,SXXGWGNELXGULR,CNC1CCC2Nc3ccc(C(N)=O)cc3C2C1,geom_drugs,True,batch7,-7.3831963539123535,0.3067614138126373,2.1588022708892822,1.8664822578430176,2.3459696769714355,0.8440143465995789,1.0,0.9929835200309752,0.7777777910232544,2.0,1.8149702548980713,0.0,0.0522307977080345,5.136544704437256,0.66087806224823,0.1333828568458557,0.8046572804450989,0.0,0.0,7.0,18.0,3.0,3.0,0.0893749967217445,0.1415276825428009,-7.3831963539123535
SXZDOYHUIXOIPB-UHFFFAOYSA-N,SXZDOYHUIXOIPB,CCCC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,geom_drugs,True,batch7,-4.575001239776611,0.2403359413146972,3.360203504562378,3.829131603240967,1.4413706064224243,1.1362006664276123,1.0,1.0,0.6399999856948853,1.0,2.0876591205596924,0.0,0.0,5.374290466308594,0.3569102883338928,0.0,0.0221440196037292,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.3297243416309356,-4.575001239776611
SYCXWNGDGWLWEJ-UHFFFAOYSA-N,SYCXWNGDGWLWEJ,O=C(Nc1ccccc1N1CCOCC1)C1(c2ccc(Cl)cc2)CCC1,geom_drugs,True,batch7,-4.32342529296875,0.220325231552124,5.05930757522583,6.099464416503906,3.017244338989258,1.2171756029129028,0.8811323046684265,0.8811323046684265,0.3846153914928436,0.0,2.1978206634521484,0.0,0.0,5.971080303192139,0.1093048229813575,0.0,0.5779030919075012,0.0,0.0,2.0,15.0,0.0,0.0,0.0,0.1795243322849273,-4.32342529296875
SYJKXJOILZAKSS-UHFFFAOYSA-O,SYJKXJOILZAKSS,O=C(C[n+]1cccc(O)c1)NCc1ccc(Cl)cc1,geom_drugs,True,batch7,-6.041744232177734,0.2888523936271667,1.2725237607955933,1.114388108253479,2.654579162597656,0.8715412020683289,1.0,1.0,0.7894737124443054,0.0,2.2517666816711426,0.0,0.0,1.652079463005066,0.5443835258483887,0.0,0.7762223482131958,1.0,0.7031660079956055,6.0,21.0,4.0,2.0,0.0,0.2188988178968429,-6.041744232177734
SYLWZFNIQJFWKS-UHFFFAOYSA-N,SYLWZFNIQJFWKS,COc1cccc(C(=O)CSc2nccn2C)c1,geom_drugs,True,batch7,-4.901679515838623,0.3557610809803009,2.026905298233032,1.549237847328186,2.2192225456237793,0.8382795453071594,1.0,1.0,0.8888888955116272,0.0,2.218372106552124,0.0,0.1091721132397651,2.65060043334961,0.687882661819458,0.1177290305495262,1.0,0.0,0.0,8.0,21.0,3.0,0.0,0.0,0.1965198516845703,-4.901679515838623
SYLZGTKRCITQHO-UHFFFAOYSA-N,SYLZGTKRCITQHO,Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1,geom_drugs,True,batch7,-4.5851216316223145,0.2917491793632507,1.767675280570984,3.0703439712524414,2.4153661727905273,0.9124301075935364,1.0,1.0,0.800000011920929,0.0,2.2151710987091064,0.0,0.0419881306588649,3.313930034637451,0.4211056232452392,0.0421246029436588,1.0,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.2350841462612152,-4.5851216316223145
SYPFPQURWSIDAT-UHFFFAOYSA-N,SYPFPQURWSIDAT,Cc1ccccc1CC(=O)NCCN1CCCCC1,geom_drugs,True,batch7,-5.8352837562561035,0.2711784839630127,2.3473763465881348,3.420275926589966,2.640319585800171,0.9588530659675598,1.0,1.0,0.6842105388641357,0.0,2.144927740097046,0.0,0.0216531958431005,5.235184669494629,0.2208850383758545,0.1219723522663116,1.0,0.0,0.0,7.0,22.0,2.0,0.0,0.0,0.1352968066930771,-5.8352837562561035
SYWJJBWMPBTMHE-UHFFFAOYSA-N,SYWJJBWMPBTMHE,O=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1ccccc1Br,geom_drugs,True,batch7,-5.096094608306885,0.2453176826238632,1.933019518852234,2.8801157474517822,2.036526918411255,1.0040143728256226,1.0,1.0,0.7142857313156128,1.0,2.0461843013763428,0.0,0.0,4.156039714813232,0.4177741110324859,0.0,0.3662752211093902,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1225915923714637,-5.096094608306885
SZRODTTZVPYVCH-UHFFFAOYSA-N,SZRODTTZVPYVCH,Cc1ccc(C)c(C(=O)CSc2n[nH]c(C)n2)c1,geom_drugs,True,batch7,-6.43732213973999,0.2888562977313995,0.3152374029159546,1.658971071243286,3.344994306564331,0.8518422842025757,1.0,1.0,0.9444444179534912,1.0,1.8906320333480835,0.0,0.0,4.516485691070557,0.0,0.0,0.763904333114624,0.0,0.0,9.0,22.0,4.0,0.0,0.0,0.2445546984672546,-6.43732213973999
SZZVWACUPHPHBD-UHFFFAOYSA-N,SZZVWACUPHPHBD,O=[N+]([O-])c1ccccc1NCc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.103943347930908,0.331845611333847,2.9481165409088135,1.7633378505706787,1.7412877082824707,0.8005161285400391,1.0,1.0,0.7222222089767456,0.0,2.1748759746551514,0.0,0.0,4.258012294769287,0.84099280834198,0.0,0.5848811268806458,1.0,0.4622745215892792,9.0,20.0,1.0,1.0,0.0,0.1380783468484878,-5.103943347930908
TTWXIMMUHLMUIV-UHFFFAOYSA-N,TTWXIMMUHLMUIV,O=C(COc1ccc(Cl)cc1)Nc1ccccc1Cl,geom_drugs,True,batch7,-5.037106513977051,0.2915920913219452,1.3726056814193726,2.8911969661712646,2.4387269020080566,0.8658351302146912,1.0,1.0,0.7368420958518982,0.0,2.288113832473755,0.0,0.0,3.4255154132843018,0.3735581040382385,0.0,1.0,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.137980043888092,-5.037106513977051
TUBAJWJWSVWCBS-UHFFFAOYSA-N,TUBAJWJWSVWCBS,CN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1,geom_drugs,True,batch7,-5.03766393661499,0.2656826972961426,1.9919222593307495,3.1845734119415283,3.103969097137451,0.93846595287323,1.0,0.9970521926879884,0.699999988079071,0.0,2.303463935852051,0.0,0.0,4.974915981292725,0.1669818758964538,0.0,0.6926533579826355,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1795818507671356,-5.03766393661499
TUBZMPYHZNQSFL-UHFFFAOYSA-N,TUBZMPYHZNQSFL,CSC1=NNC(c2ccc(C(C)(C)C)cc2)=NN1,geom_drugs,True,batch7,-5.928417682647705,0.2840977013111114,1.5893332958221436,1.3735727071762085,2.695162773132324,0.8821505308151245,1.0,0.6679243445396423,0.7222222089767456,0.0,2.1062822341918945,0.0,0.0,3.641873598098755,0.0,0.0,0.5329760909080505,0.0,0.0,2.0,11.0,4.0,0.0,0.0,0.1281854212284088,-5.928417682647705
TUPASQKQKKXVLR-UHFFFAOYSA-N,TUPASQKQKKXVLR,COc1ccc(C2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)cc1,geom_drugs,True,batch7,-6.249711990356445,0.2501075863838196,3.8873603343963623,4.79130744934082,2.569579839706421,1.1820214986801147,1.0,1.0,0.5600000023841858,0.0,2.1822123527526855,0.0,0.0,4.949723243713379,0.4945012331008911,0.0,0.4889898002147674,0.0,0.0,11.0,29.0,1.0,1.0,0.0,0.1207067966461181,-6.249711990356445
TUTGPBVYPHTTIX-UHFFFAOYSA-N,TUTGPBVYPHTTIX,CCCn1c(NCc2ccc(C)o2)nc2ccccc21,geom_drugs,True,batch7,-4.558298587799072,0.2591933310031891,3.344013214111328,4.530473709106445,2.0088446140289307,0.9247598648071288,1.0,0.8714034557342529,0.6000000238418579,1.0,1.8105405569076536,0.0,0.0,4.105808734893799,0.1733653098344802,0.0,0.7682524919509888,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1072612479329109,-4.558298587799072
TVANRJKBTQJSBO-UHFFFAOYSA-N,TVANRJKBTQJSBO,Cc1cc(N2CCCCCC2)nc(-c2ccccc2O)n1,geom_drugs,True,batch7,-4.72035551071167,0.2582031786441803,3.8099632263183594,4.518906593322754,1.589867353439331,0.9722723960876464,0.92465478181839,0.7198113203048706,0.523809552192688,0.0,2.272089719772339,0.0,0.039655402302742,4.039647102355957,0.0,0.094597041606903,0.2250669747591018,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1151159331202507,-4.72035551071167
TVBKSCGCXKYZFK-UHFFFAOYSA-N,TVBKSCGCXKYZFK,CC(C)(C)C(=O)Nc1nc(-c2ccccc2)ns1,geom_drugs,True,batch7,-5.757532596588135,0.2915525138378143,2.5457422733306885,3.5755391120910645,2.308232069015503,0.8469964265823364,1.0,0.7198113203048706,0.6666666865348816,1.0,2.0720674991607666,0.0,0.0,5.67638635635376,0.3241970837116241,0.0,0.4443125128746032,0.0,0.0,4.0,12.0,3.0,1.0,0.0,0.1353011727333068,-5.757532596588135
TVEBQELSYZJMFE-UHFFFAOYSA-N,TVEBQELSYZJMFE,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C)cc1,geom_drugs,True,batch7,-4.942865371704102,0.2261952310800552,4.390845775604248,5.577311038970947,2.8911309242248535,0.931354820728302,0.9150460958480836,0.7716982960700989,0.5,2.0,1.9034000635147097,0.0,0.0,4.0950727462768555,0.2679001688957214,0.0,0.6137771606445312,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.0849506184458732,-4.942865371704102
TVELZYLPSOUCOP-UHFFFAOYSA-N,TVELZYLPSOUCOP,CN1CCCN(C(=O)COc2ccc(F)cc2F)CC1,geom_drugs,True,batch7,-7.309290885925293,0.2977862656116485,0.7223507761955261,1.560969591140747,3.2717063426971436,0.9089605808258056,1.0,1.0,0.8999999761581421,0.0,2.1694676876068115,0.0,0.0529114007949829,5.024513244628906,0.5837415456771851,0.1216114237904548,0.4044297337532043,0.0,0.0,8.0,28.0,3.0,2.0,0.0,0.2719232141971588,-7.309290885925293
TVIPPAZEJJTCIJ-CPSFFCFKSA-N,TVIPPAZEJJTCIJ,Cc1c(/C=N\NC(=O)C2(C)CC2(Cl)Cl)cnn1C,geom_drugs,True,batch7,-5.238415241241455,0.2682454884052276,3.5723931789398193,3.372108459472656,2.479468584060669,0.8739498257637024,0.922044277191162,0.6501182317733765,0.5555555820465088,0.0,2.3157882690429688,0.0,0.0,4.812546730041504,0.5192553997039795,0.0,0.2963632643222809,0.0,0.0,5.0,13.0,4.0,0.0,0.0,0.1083190515637397,-5.238415241241455
TVLFARSZKCDJHP-UHFFFAOYSA-N,TVLFARSZKCDJHP,CCN1CCN(C(C)CCc2ccccc2)CC1,geom_drugs,True,batch7,-5.9782233238220215,0.270483911037445,0.938733696937561,2.325521230697632,3.04903507232666,0.953233003616333,1.0,1.0,0.8888888955116272,0.0,2.1914796829223633,0.0,0.0177463702857494,5.483577728271484,0.2896694540977478,0.1307137608528137,0.2621645629405975,0.0,0.0,4.0,33.0,2.0,1.0,0.0,0.2505788803100586,-5.9782233238220215
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TZSZZYGHGXEJTC-UHFFFAOYSA-N,TZSZZYGHGXEJTC,O=C(COc1ccccc1)NCC1CCCO1,geom_drugs,True,batch7,-5.32972526550293,0.332516074180603,1.573137879371643,3.0042355060577393,2.674243927001953,0.7995985746383667,1.0,0.94516521692276,0.8235294222831726,0.0,2.166917324066162,0.0,0.0,3.2382092475891113,0.4734574556350708,0.0,1.0,0.0,0.0,6.0,18.0,4.0,2.0,0.0,0.184547558426857,-5.32972526550293
TZWXWLKDADPAOC-UHFFFAOYSA-N,TZWXWLKDADPAOC,CC(C)C(=O)Nc1ccc2c(c1)nc1n2CCSC1,geom_drugs,True,batch7,-6.779952526092529,0.2713263034820556,0.4969546496868133,1.6620279550552368,3.419395446777344,0.8888315558433533,1.0,0.9670400023460388,0.7894737124443054,1.0,2.0329055786132812,0.0,0.0,4.760406494140625,0.2456821203231811,0.0,0.5255126357078552,0.0,0.0,2.0,17.0,4.0,2.0,0.0,0.1367197036743164,-6.779952526092529
UADGQAJSVYKONW-UHFFFAOYSA-N,UADGQAJSVYKONW,CC(=O)Nc1sc2c(c1C(c1cccs1)N1CCOCC1)CCCC2,geom_drugs,True,batch7,-3.995331287384033,0.1485336571931839,5.384605884552002,5.303467750549316,0.3614990711212158,1.2055914402008057,0.6339035630226135,0.5463443398475647,0.2800000011920929,1.0,1.985405206680298,0.0,0.0,5.570436000823975,0.6817994117736816,0.0,0.675191342830658,0.0,0.0,5.0,8.0,0.0,1.0,0.0,0.1513122320175171,-3.995331287384033
UAECSRVSQLDHEK-UHFFFAOYSA-N,UAECSRVSQLDHEK,COc1ccc(C(=O)NC2CCSc3ccccc32)cc1,geom_drugs,True,batch7,-5.2208380699157715,0.2598224580287933,2.422640562057495,3.646305084228515,2.153294086456299,0.9682580828666688,1.0,1.0,0.7142857313156128,0.0,2.107065916061402,0.0,0.0,3.5540642738342285,0.3459311723709106,0.0,0.5438560843467712,0.0,0.0,2.0,19.0,3.0,1.0,0.0,0.1361966729164123,-5.2208380699157715
UAGMUBGSIRLFRR-UHFFFAOYSA-N,UAGMUBGSIRLFRR,COc1ccc(CN(C)C2CCCCC2)c(C)c1C,geom_drugs,True,batch7,-6.103084087371826,0.2684459686279297,1.267482876777649,2.6163482666015625,3.286828994750977,0.9948960542678832,1.0,1.0,0.7894737124443054,0.0,2.3609094619750977,0.0,0.027097463607788,4.595781326293945,0.0,0.0882028043270111,0.2706463634967804,0.0,0.0,6.0,30.0,2.0,1.0,0.0,0.185966357588768,-6.103084087371826
UAKYOIIWFFYIDV-UHFFFAOYSA-N,UAKYOIIWFFYIDV,CCCCOc1ccccc1NC(=O)c1ccco1,geom_drugs,True,batch7,-2.211226463317871,0.2746643722057342,3.316467046737671,2.685157537460327,1.796826720237732,0.874666690826416,0.9490330815315248,0.6938678622245789,0.6315789222717285,0.0,2.269586086273194,0.0,0.0,1.9352370500564575,0.3934532701969147,0.0,1.0,0.0,0.0,1.0,12.0,4.0,3.0,0.0,0.1262832880020141,-2.211226463317871
UAWASGQNJPTGKV-UHFFFAOYSA-N,UAWASGQNJPTGKV,OCCN(Cc1ccccc1)CC1CC2C=CC1C2,geom_drugs,True,batch7,-6.6793341636657715,0.2627082467079162,3.3003220558166504,3.905925273895264,1.583999752998352,0.9404157996177672,1.0,1.0,0.6315789222717285,1.0,1.6271737813949585,0.0,0.0166225377470254,5.403237342834473,0.0,0.1118848398327827,0.5002126693725586,0.0,0.0,7.0,26.0,1.0,0.0,0.0,0.1722377985715866,-6.6793341636657715
UAZQPUJBGXZXBM-UHFFFAOYSA-N,UAZQPUJBGXZXBM,Cc1ccc2c(c1)NC(=O)c1cc([N+](=O)[O-])ccc1O2,geom_drugs,True,batch7,-6.071166515350342,0.3167943954467773,4.084743976593018,4.006388187408447,0.9153481125831604,0.8075411915779114,1.0,0.8932783007621765,0.6000000238418579,1.0,1.6983305215835571,0.0,0.0,5.737432956695557,0.5720274448394775,0.0,1.0,0.0,0.0,3.0,16.0,2.0,2.0,0.1192777752876281,0.1777354031801223,-6.071166515350342
UBFDXTQRYFAZOJ-UHFFFAOYSA-N,UBFDXTQRYFAZOJ,Cc1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,geom_drugs,True,batch7,-6.708593368530273,0.3135779798030853,0.1507924646139145,1.7145310640335083,3.3763914108276367,0.812129020690918,1.0,1.0,1.0,1.0,1.9850525856018064,0.0,0.0,3.290979385375977,0.4360087215900421,0.0,0.5019041299819946,1.0,0.5599935054779053,6.0,22.0,4.0,3.0,0.2433333396911621,0.8126150369644165,-6.708593368530273
UBGHQHDUIUDNSB-UHFFFAOYSA-N,UBGHQHDUIUDNSB,CCCNc1cc(C)oc(=O)c1C(=O)CCC,geom_drugs,True,batch7,-5.247494697570801,0.3099419772624969,2.8860931396484375,3.919733047485352,1.9682796001434328,0.8343799114227295,1.0,0.94516521692276,0.8235294222831726,1.0,1.9216604232788088,0.0,0.0243121720850467,3.2294366359710693,0.0,0.0486348755657672,0.4409748017787933,0.0,0.0,5.0,18.0,4.0,2.0,0.0,0.1517642885446548,-5.247494697570801
UBNHRPVZGCZIMM-UHFFFAOYSA-O,UBNHRPVZGCZIMM,CC(C[NH+]1C(C)CCCC1C)OC(=O)c1cccc(F)c1,geom_drugs,True,batch7,-4.65501594543457,0.2663216292858124,3.1833012104034424,3.930663108825683,2.1953132152557373,1.0361289978027344,1.0,1.0,0.6190476417541504,0.0,2.15800404548645,0.0,0.0297821760177612,3.833098173141479,0.0,0.0658421739935875,1.0,0.0,0.0,14.0,31.0,2.0,2.0,0.0,0.1933850049972534,-4.65501594543457
UCKIDAFAFFYCJD-ZSOIEALJSA-N,UCKIDAFAFFYCJD,COc1ccc(C(=O)N/N=C\c2ccoc2)cc1,geom_drugs,True,batch7,-4.939208984375,0.3297534584999084,3.607586145401001,2.880019426345825,0.3960779905319214,0.7849749326705933,0.94501131772995,0.7716982960700989,0.6111111044883728,0.0,2.135258674621582,0.0,0.0,4.267374515533447,0.3493082523345947,0.0,0.6996378898620605,0.0,0.0,6.0,15.0,3.0,2.0,0.0383000001311302,0.1529571712017059,-4.939208984375
UCOCXEZMVKOXJS-UHFFFAOYSA-N,UCOCXEZMVKOXJS,Cc1ccc(Cl)cc1NS(=O)(=O)Cc1ccccc1,geom_drugs,True,batch7,-5.873239994049072,0.2672798335552215,1.0797230005264282,1.1181609630584717,2.566326141357422,0.899412214756012,1.0,1.0,0.8947368264198303,1.0,2.0778064727783203,0.0,0.0,1.996531963348389,0.1493438333272934,0.0,0.7928448915481567,1.0,0.3491008877754211,7.0,23.0,3.0,0.0,0.0,0.1709886938333511,-5.873239994049072
UCOPKFMEDTWWHN-UHFFFAOYSA-N,UCOPKFMEDTWWHN,CCn1c(CNC(=O)c2ccccc2Cl)cc2ccccc21,geom_drugs,True,batch7,-6.084090709686279,0.2349204272031784,3.6446592807769775,5.041132926940918,2.447890281677246,1.0083154439926147,1.0,1.0,0.5909090638160706,2.0,2.060707092285156,0.0,0.0,6.3098344802856445,0.1813046485185623,0.0,0.2676387131214142,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.1385506838560104,-6.084090709686279
UCQCWWFGBFXAHE-UHFFFAOYSA-N,UCQCWWFGBFXAHE,CC(=O)c1cccc(NC(=S)NC2CCCCCCC2)c1,geom_drugs,True,batch7,-5.341035842895508,0.2318466454744339,3.3163692951202393,2.6627790927886963,0.6198833584785461,1.0591541528701782,1.0,0.8454599976539612,0.5714285969734192,2.0,1.9134033918380735,0.0,0.0,3.87196946144104,0.47758948802948,0.0,0.5367650389671326,0.0,0.0,11.0,16.0,2.0,2.0,0.0,0.1521777808666229,-5.341035842895508
UDCFIGLAHCJHBP-UHFFFAOYSA-N,UDCFIGLAHCJHBP,O=C(NCCCCNC(=O)C(F)(F)F)C(F)(F)F,geom_drugs,True,batch7,-3.35335636138916,0.3748537302017212,3.485706329345703,3.103586196899414,1.4299805164337158,0.7430824637413025,0.981030821800232,0.7502438426017761,0.6666666865348816,1.0,1.810892939567566,0.0,0.0282214134931564,3.3550305366516113,0.3868510723114013,0.0283914972096681,0.9084339737892152,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.1491168141365051,-3.35335636138916
UDCLGSNSBZNERV-WYMLVPIESA-N,UDCLGSNSBZNERV,CC1CCC/C(=N\NS(=O)(=O)c2ccccc2)C1,geom_drugs,True,batch7,-5.481282711029053,0.2775109410285949,3.207869052886963,3.5242974758148193,1.1730122566223145,0.8744372725486755,1.0,0.8276538848876953,0.5555555820465088,1.0,2.0454277992248535,0.0,0.0,4.516798973083496,0.4756140410900116,0.0,0.5428546667098999,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.1756995767354965,-5.481282711029053
UDFRANKDWYSXMG-UHFFFAOYSA-N,UDFRANKDWYSXMG,CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1,geom_drugs,True,batch7,-3.9650063514709473,0.286131739616394,3.7909164428710938,3.7899651527404785,0.8599735498428345,0.9916272163391112,1.0,0.9014156460762024,0.5454545617103577,0.0,2.455125331878662,0.0,0.0655822828412056,2.7087085247039795,0.2044257074594497,0.1393229514360427,0.2200240790843963,0.0,0.0,6.0,20.0,4.0,2.0,0.0,0.2793932259082794,-3.9650063514709473
UDOGOWDHYLQKJK-UHFFFAOYSA-N,UDOGOWDHYLQKJK,CCc1ccc(C(C)NC(=S)NC2CCCCC2)cc1,geom_drugs,True,batch7,-6.108659744262695,0.2521191835403442,0.6395033001899719,2.2704074382781982,3.226151466369629,1.0523583889007568,1.0,1.0,0.800000011920929,0.0,2.3105149269104004,0.0,0.0,3.3253660202026367,0.0,0.0,0.6407461762428284,0.0,0.0,7.0,24.0,2.0,2.0,0.0,0.1946659237146377,-6.108659744262695
UDUCWHQCWKNPCA-UHFFFAOYSA-N,UDUCWHQCWKNPCA,Cc1cccc(C2Nc3ccccc3C(=O)N2CCc2ccccc2)n1,geom_drugs,True,batch7,-5.073506832122803,0.2502021491527557,3.528303861618042,4.481508255004883,2.100546360015869,1.1571038961410522,1.0,1.0,0.5769230723381042,0.0,2.346687078475952,0.0,0.0,4.094000816345215,0.3309968113899231,0.0,1.0,0.0,0.0,2.0,23.0,3.0,2.0,0.0,0.2008188217878341,-5.073506832122803
UDUPAJDDKKRWGU-UHFFFAOYSA-N,UDUPAJDDKKRWGU,COc1ccc(C(=O)Nc2cccc3c2CCCC3)cc1,geom_drugs,True,batch7,-5.209864139556885,0.2511806786060333,2.986472845077514,4.236438274383545,2.236008644104004,0.9602580666542052,1.0,1.0,0.6666666865348816,1.0,1.9632976055145264,0.0,0.0,3.7842206954956055,0.0,0.0,0.3158150315284729,0.0,0.0,8.0,20.0,3.0,1.0,0.0,0.1289265155792236,-5.209864139556885
UDVRIMIDSZLUTC-UHFFFAOYSA-N,UDVRIMIDSZLUTC,c1csc(CN2CCN(Cc3cccs3)C2c2cccs2)c1,geom_drugs,True,batch7,-4.675655841827393,0.2990807592868805,4.152195453643799,4.251053810119629,1.1160211563110352,1.0723440647125244,1.0,0.8235852122306824,0.5,0.0,2.164588928222656,0.0,0.105945199728012,3.978283405303955,0.4478030204772949,0.1232670620083808,1.0,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.0865766257047653,-4.675655841827393
UDWVTSOGRLGGFY-UHFFFAOYSA-N,UDWVTSOGRLGGFY,CN(C)CCCn1c(=S)[nH]c2ccccc2c1=O,geom_drugs,True,batch7,-6.102282524108887,0.3011800050735473,2.239736795425415,3.687966346740722,2.6111903190612793,0.8655197024345398,1.0,1.0,0.8333333134651184,1.0,1.7426903247833252,0.0,0.0431838147342205,1.1983970403671265,0.7461826801300049,0.1175741702318191,1.0,0.0,0.0,9.0,22.0,4.0,2.0,0.0,0.1740408092737198,-6.102282524108887
UDWWHSITWKERNI-UHFFFAOYSA-N,UDWWHSITWKERNI,O=C(NCCCn1ccnc1)c1ccc(F)cc1,geom_drugs,True,batch7,-5.535773754119873,0.3798386752605438,0.2301288545131683,1.6659008264541626,3.31205153465271,0.8031541109085083,1.0,1.0,0.8333333134651184,0.0,2.2725863456726074,0.0,0.1109047010540962,4.694052696228027,0.5874537825584412,0.1937792599201202,0.5668216347694397,0.0,0.0,7.0,21.0,3.0,1.0,0.0,0.0991431549191474,-5.535773754119873
UDXDTPFSUKYYAV-UHFFFAOYSA-N,UDXDTPFSUKYYAV,O=C(NCc1ccc(F)cc1)Nc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.600914478302002,0.3112654387950897,1.891739845275879,3.50461745262146,2.405412435531616,0.8459928035736084,1.0,0.9698926210403442,0.7368420958518982,0.0,2.164444923400879,0.0,0.020317755639553,3.5626468658447266,0.0,0.0419937372207641,0.6779085397720337,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1988995820283889,-5.600914478302002
UEJWDUFNBBHDOZ-UHFFFAOYSA-N,UEJWDUFNBBHDOZ,CN1CCCN(C(=O)COc2ccc(F)cc2Cl)CC1,geom_drugs,True,batch7,-6.997872352600098,0.2824549376964569,0.7658834457397461,1.513019561767578,3.080174207687378,0.9437132477760316,1.0,1.0,0.8500000238418579,0.0,2.144171714782715,0.0,0.0399365350604057,5.327531337738037,0.5165333151817322,0.1238274052739143,0.5165733695030212,0.0,0.0,9.0,26.0,3.0,2.0,0.0,0.2789896130561828,-6.997872352600098
UEMKTOWSJSKTJJ-UHFFFAOYSA-N,UEMKTOWSJSKTJJ,Cc1nc2cc(NC(=O)NC3CC3)ccc2n1C,geom_drugs,True,batch7,-6.156271457672119,0.3228107690811157,0.6827577948570251,2.0688581466674805,2.924192190170288,0.8170322775840759,1.0,0.7935730814933777,0.7777777910232544,2.0,1.679635524749756,0.0,0.0502093993127346,3.0372660160064697,0.0,0.1010858342051506,0.5270577073097229,0.0,0.0,3.0,14.0,5.0,2.0,0.0,0.0864534378051757,-6.156271457672119
UEQWWPMREGCWDQ-UHFFFAOYSA-N,UEQWWPMREGCWDQ,Cc1[nH]c2ccccc2c1C(=O)CN1CC(C)CC(C)C1,geom_drugs,True,batch7,-6.5286359786987305,0.281465619802475,0.2848510146141052,1.949958324432373,3.243422269821167,1.0205591917037964,1.0,1.0,0.9047619104385376,1.0,1.8143866062164309,0.0,0.0834192037582397,2.975180387496948,0.5734310150146484,0.0844799727201461,0.8980217576026917,0.0,0.0,5.0,27.0,3.0,2.0,0.0,0.166350319981575,-6.5286359786987305
UFBXKTSJVCPAQD-UHFFFAOYSA-N,UFBXKTSJVCPAQD,CCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12,geom_drugs,True,batch7,-4.697942733764648,0.2674144804477691,3.5314884185791016,4.609014987945557,2.2844674587249756,0.9678566455841064,1.0,0.9929835200309752,0.6190476417541504,1.0,2.032487392425537,0.0,0.0389495491981506,3.849378108978271,0.0178430378437042,0.08655995875597,0.3910208344459533,0.0,0.0,6.0,17.0,2.0,2.0,0.0,0.7350307703018188,-4.697942733764648
UFDPWGXDFVZEIZ-UHFFFAOYSA-N,UFDPWGXDFVZEIZ,Cc1cc2ccccc2n1CCNC(=O)c1cccs1,geom_drugs,True,batch7,-5.992595672607422,0.2599924802780151,3.2923378944396973,3.3166463375091553,1.171819090843201,0.9219211339950562,1.0,1.0,0.6499999761581421,1.0,2.040320634841919,0.0,0.0,5.295549392700195,0.4722012877464294,0.0,0.4008583724498749,0.0,0.0,9.0,23.0,2.0,1.0,0.0,0.1530976891517639,-5.992595672607422
UFFLSZNWYCTIDE-UHFFFAOYSA-O,UFFLSZNWYCTIDE,O=S(=O)([NH2+]CCc1ccccn1)c1cccs1,geom_drugs,True,batch7,-5.147766590118408,0.3362453281879425,1.2710434198379517,2.79888916015625,3.004887819290161,0.7945519685745239,1.0,0.7716982960700989,0.8235294222831726,0.0,2.427497148513794,0.0,0.0,1.9564905166625977,0.1250600814819336,0.0,0.8581782579421997,0.0,0.0,3.0,15.0,4.0,0.0,0.0606666654348373,0.1966967582702636,-5.147766590118408
UFQRILUZLPVTJV-UHFFFAOYSA-N,UFQRILUZLPVTJV,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(C)CC1,geom_drugs,True,batch7,-5.223660945892334,0.2883157134056091,1.6461193561553955,3.2976226806640625,2.417329788208008,0.9591110944747924,1.0,1.0,0.8095238208770752,0.0,2.1094443798065186,0.0,0.0598403327167034,3.986030101776123,0.1389912962913513,0.1396707445383072,0.3072110116481781,0.0,0.0,13.0,24.0,5.0,3.0,0.0,0.2327164560556411,-5.223660945892334
UFUGIGWDNIDTBB-UHFFFAOYSA-N,UFUGIGWDNIDTBB,N#CC1=C(S)N(c2ccc(F)cc2)C(c2cccs2)NC1=O,geom_drugs,True,batch7,-4.92530632019043,0.2023359686136245,4.525226593017578,4.948858737945557,1.1997253894805908,0.9517992734909058,0.7582160830497742,0.6967204213142395,0.409090906381607,0.0,2.13964581489563,0.0,0.0,7.513303756713867,0.0,0.0,0.3270788490772247,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.1417336165904998,-4.92530632019043
UGDMQTRZGCCDBK-UHFFFAOYSA-N,UGDMQTRZGCCDBK,Cc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCCCC3C)c2c1,geom_drugs,True,batch7,-3.5208754539489746,0.2210905998945236,5.360750675201416,4.632904052734375,-0.2494857311248779,1.245189905166626,0.8591373562812805,0.7716982960700989,0.3333333432674408,1.0,1.691474199295044,0.0,0.0361934155225753,5.015135765075684,0.0,0.1649601459503173,0.5835669040679932,0.0,0.0,10.0,14.0,1.0,1.0,0.0,0.5763537287712097,-3.5208754539489746
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UGFPVTSWPQNZMB-UHFFFAOYSA-N,UGFPVTSWPQNZMB,COc1ccc2nc(C(F)(F)C(F)(F)F)c(C#N)c(N)c2c1,geom_drugs,True,batch7,-5.495724678039551,0.2871802449226379,4.165247917175293,4.599364280700684,1.641770601272583,0.8551111221313477,1.0,0.8195165395736694,0.5454545617103577,1.0,1.7858426570892334,0.0,0.0002008598821703,6.898275852203369,0.269468605518341,0.0122718829661607,0.9354352951049804,0.0,0.0,5.0,14.0,3.0,2.0,0.1491249948740005,0.1320425570011139,-5.495724678039551
UGHPSTDSGHWFOC-UHFFFAOYSA-N,UGHPSTDSGHWFOC,CCOc1ncccc1C(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch7,-4.619202136993408,0.2986370921134949,1.8091731071472168,3.2605221271514893,2.7287728786468506,0.8522437214851379,1.0,0.9548940062522888,0.7368420958518982,0.0,2.379084825515747,0.0,0.0,3.52233362197876,0.0,0.0,0.3365935683250427,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1353546977043151,-4.619202136993408
UGJFWROUWCDJRC-UHFFFAOYSA-O,UGJFWROUWCDJRC,COc1cc(Nc2cccc[n+]2C)cc(OC)c1OC,geom_drugs,True,batch7,-5.7310895919799805,0.2881621718406677,3.7087674140930176,4.519543647766113,1.8708313703536987,0.9281433820724488,0.9725199937820436,0.8235852122306824,0.5,0.0,2.3803296089172363,0.0,0.0594629533588886,3.41213321685791,0.0179741382598876,0.1202713921666145,0.7498894929885864,0.0,0.0,7.0,17.0,2.0,1.0,0.0,0.1173840388655662,-5.7310895919799805
UGNUYLYQBRSZJT-UHFFFAOYSA-N,UGNUYLYQBRSZJT,CC(NC(=O)NCc1cccnc1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch7,-5.223721981048584,0.2916890680789947,3.0014472007751465,4.160216808319092,2.1320221424102783,0.848917543888092,1.0,0.9220743179321288,0.6666666865348816,1.0,2.0659637451171875,0.0,0.0027033621445298,5.529838562011719,0.2291641384363174,0.021003320813179,0.6149616241455078,0.0,0.0,6.0,18.0,4.0,1.0,0.0,0.1429871171712875,-5.223721981048584
UGRHPQGBLZANFO-UHFFFAOYSA-N,UGRHPQGBLZANFO,CN1CCN(C(=O)Nc2cccc(-c3ccccc3)c2)CC1,geom_drugs,True,batch7,-5.60607385635376,0.2546729147434234,3.905681133270264,3.153189182281494,3.0376534461975098,1.0193262100219729,1.0,1.0,0.5454545617103577,0.0,2.2446937561035156,0.0,0.001454493496567,7.217167854309082,0.5859023928642273,0.0821927785873413,0.3799473941326141,0.0,0.0,3.0,19.0,0.0,1.0,0.0,0.1412681490182876,-5.60607385635376
UGSYPMIVWOQJPQ-UHFFFAOYSA-N,UGSYPMIVWOQJPQ,Cc1cnc(C(=O)NCc2ccc(Cl)cc2Cl)cn1,geom_drugs,True,batch7,-5.6950483322143555,0.2895150780677795,0.9742445945739746,1.6555135250091553,3.2991020679473877,0.8701362013816833,1.0,0.9808375239372252,0.7894737124443054,0.0,2.3834099769592285,0.0,0.0,1.199854850769043,0.7795013189315796,0.0,1.0,0.0,0.0,5.0,17.0,4.0,1.0,0.0,0.2016386985778808,-5.6950483322143555
UGTCRPVZMSLODY-UHFFFAOYSA-N,UGTCRPVZMSLODY,CN1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch7,-5.192480087280273,0.3036260604858398,2.678093194961548,3.768418312072754,2.0346813201904297,1.158136248588562,1.0,1.0,0.6666666865348816,0.0,2.1774628162384033,0.0,0.11873110383749,2.8851022720336914,0.5374342203140259,0.121711254119873,0.1905729919672012,0.0,0.0,12.0,29.0,3.0,2.0,0.0,0.1502472907304763,-5.192480087280273
UHAXBKYUZRSEOB-UHFFFAOYSA-N,UHAXBKYUZRSEOB,O=C(NCc1ccc2c(c1)OCO2)c1ccccn1,geom_drugs,True,batch7,-5.798871040344238,0.3324531316757202,1.6977328062057495,2.9921793937683105,3.085643529891968,0.7996845841407776,1.0,1.0,0.7368420958518982,0.0,2.341479539871216,0.0,0.0,2.6121037006378174,0.0,0.0,0.662092924118042,0.0,0.0,5.0,20.0,3.0,1.0,0.0044999998062849,0.133276954293251,-5.798871040344238
UHHOLXFLPFNTAH-UVTDQMKNSA-N,UHHOLXFLPFNTAH,CC1CCN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)CC1,geom_drugs,True,batch7,-5.481043338775635,0.2309725135564804,4.156914234161377,4.157629489898682,0.7202644944190979,0.975827932357788,0.8892227411270142,0.7198113203048706,0.4761904776096344,0.0,2.2600748538970947,0.0,0.0,3.429532289505005,0.0,0.0,0.0578321032226085,1.0,0.727506160736084,5.0,13.0,1.0,1.0,0.0,0.1234099194407463,-5.481043338775635
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UHMFIHJNVPDKQO-UHFFFAOYSA-N,UHMFIHJNVPDKQO,CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C(=O)C2(O)C(F)(F)F,geom_drugs,True,batch7,-5.181605339050293,0.2321044653654098,4.342322826385498,4.985534191131592,1.576590061187744,1.075240135192871,0.962864339351654,0.8454599976539612,0.4399999976158142,1.0,1.6755337715148926,0.0,0.0001468793780077,7.03182315826416,0.1340599507093429,0.0115388594567775,0.7866924405097961,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1674679964780807,-5.181605339050293
UHYDXMIAQWPPLA-UHFFFAOYSA-N,UHYDXMIAQWPPLA,O=C(Cn1cc2c(n1)CCCCC2)Nc1c(F)cc(F)cc1Br,geom_drugs,True,batch7,-6.0768866539001465,0.2435386776924133,3.7057695388793945,4.841446876525879,3.040977716445923,1.0260932445526123,1.0,1.0,0.5652173757553101,1.0,1.900922417640686,0.0,0.0,5.572160720825195,0.1337983608245849,0.0,0.7792186141014099,0.0,0.0,6.0,23.0,3.0,0.0,0.0,0.3838255405426025,-6.0768866539001465
UHYIREWOTHVAID-UHFFFAOYSA-N,UHYIREWOTHVAID,Cc1cc(O)c(C(=O)Cc2csc(C)n2)c(O)c1,geom_drugs,True,batch7,-5.368048191070557,0.3012693524360657,2.6122655868530273,3.849454164505005,2.23966121673584,0.8154838681221008,1.0,0.8195165395736694,0.7222222089767456,2.0,1.7590471506118774,0.0,0.0,5.485110759735107,0.0,0.0,0.5187397003173828,0.0,0.0,2.0,15.0,3.0,2.0,0.1302500069141388,0.1268554627895355,-5.368048191070557
UIALCWQVKYXNPS-UHFFFAOYSA-N,UIALCWQVKYXNPS,CCOC(=O)C1=C(N)c2ccccc2CC1C1CCCC1,geom_drugs,True,batch7,-4.591475486755371,0.1820343732833862,4.982344627380371,5.627862930297852,1.4834399223327637,1.0019211769104004,0.7457547783851624,0.7457547783851624,0.380952388048172,1.0,1.8677845001220703,0.0,0.0001663552975514,7.50116777420044,0.0840620324015617,0.0339377894997596,0.4100212454795837,0.0,0.0,1.0,13.0,0.0,1.0,0.0,0.185448870062828,-4.591475486755371
UIENMNKSUFAWEB-UHFFFAOYSA-N,UIENMNKSUFAWEB,Cc1ccc(NC(=O)CN2CCCCC2)c2c1CC(C)(C)O2,geom_drugs,True,batch7,-4.663833141326904,0.2752740383148193,3.5258123874664307,4.034672737121582,1.5898393392562866,1.0700215101242063,1.0,0.927359104156494,0.5454545617103577,0.0,2.4144482612609863,0.0,0.0528856702148914,2.338588237762451,0.0,0.1273306459188461,0.2662004232406616,0.0,0.0,5.0,21.0,4.0,2.0,0.0,0.1530574262142181,-4.663833141326904
UITRGYSMQPNGIY-UHFFFAOYSA-N,UITRGYSMQPNGIY,Cc1cc(S(=O)(=O)Nc2cccc(O)c2)c(C)s1,geom_drugs,True,batch7,-5.851219654083252,0.2950817346572876,0.6938478350639343,2.2681703567504883,3.1240015029907227,0.8408889174461365,1.0,0.8932783007621765,0.8333333134651184,1.0,1.834810733795166,0.0,0.0,6.637892246246338,0.0,0.0,0.6233825087547302,0.0,0.0,3.0,16.0,3.0,0.0,0.0799999982118606,0.3119422793388366,-5.851219654083252
UIUGNECNLFIJLY-UHFFFAOYSA-N,UIUGNECNLFIJLY,CC(C)CCNC1=CC(=O)CC(c2ccccc2)C1,geom_drugs,True,batch7,-6.462211608886719,0.2422746568918228,3.616885900497437,4.558110237121582,2.8433053493499756,0.9543799161911012,1.0,1.0,0.6315789222717285,2.0,1.7417351007461548,0.0,0.0,6.4043145179748535,0.0569457076489925,0.0,0.3494924902915954,0.0,0.0,2.0,21.0,0.0,1.0,0.0,0.1414064764976501,-6.462211608886719
UJBJZBAFOVUYAO-UHFFFAOYSA-N,UJBJZBAFOVUYAO,Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1C,geom_drugs,True,batch7,-6.59700870513916,0.2426149845123291,3.238971471786499,3.952362775802612,1.4815621376037598,1.041777729988098,1.0,1.0,0.6521739363670349,1.0,1.9544049501419067,0.0,0.0,5.069984436035156,0.2397415339946746,0.0,0.9516329169273376,0.0,0.0,4.0,20.0,4.0,1.0,0.0,0.2173521816730499,-6.59700870513916
UJDUKPHQEOQLCT-UHFFFAOYSA-N,UJDUKPHQEOQLCT,CC(C)Cc1ccc(C(C)NC2=NCCC2)cc1,geom_drugs,True,batch7,-5.787158012390137,0.3149922788143158,1.139380693435669,2.4073071479797363,3.263021469116211,0.929691731929779,1.0,1.0,0.7777777910232544,0.0,2.1055171489715576,0.0,0.1047275811433792,4.358011722564697,0.3062028884887695,0.146439179778099,0.1884069889783859,0.0,0.0,11.0,27.0,2.0,0.0,0.0,0.1293987780809402,-5.787158012390137
UJUANXUJFDDEQR-UHFFFAOYSA-N,UJUANXUJFDDEQR,CCSc1ccc(NC(=O)c2cccnc2)cc1,geom_drugs,True,batch7,-5.193295478820801,0.2946936786174774,3.25136661529541,4.268584251403809,2.887922525405884,0.8415483832359314,1.0,0.8235852122306824,0.6111111044883728,1.0,1.9971137046813965,0.0,0.0,5.892061233520508,0.0876974537968635,0.0,0.7881248593330383,0.0,0.0,7.0,17.0,2.0,0.0,0.0,0.1272973716259002,-5.193295478820801
UKJJZTGCBOODAT-UHFFFAOYSA-N,UKJJZTGCBOODAT,COc1ccc(NC(=O)c2cc(C)no2)cc1Cl,geom_drugs,True,batch7,-5.765530109405518,0.3255621492862701,2.93253231048584,3.8819456100463863,2.5913491249084473,0.7954695224761963,1.0,0.8333140015602112,0.6666666865348816,1.0,1.9986389875411987,0.0,0.0,5.099978923797607,0.2066810578107834,0.0,0.7560893297195435,0.0,0.0,4.0,15.0,3.0,2.0,0.0436000004410743,0.2395658940076828,-5.765530109405518
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UKWLSJRWUMKMKG-UHFFFAOYSA-N,UKWLSJRWUMKMKG,O=C(NC1CCCC1)c1cnc2n(c1=O)CCS2,geom_drugs,True,batch7,-6.173366069793701,0.3201389014720917,0.941575288772583,2.395094394683838,2.9810473918914795,0.8171469569206238,1.0,0.9192217588424684,0.8888888955116272,0.0,2.4458601474761963,0.0,0.0,1.9077186584472656,0.1355343014001846,0.0,0.7180922031402588,0.0,0.0,3.0,16.0,5.0,1.0,0.066500000655651,0.1277288496494293,-6.173366069793701
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UOHHLVIQFQTRMZ-UHFFFAOYSA-N,UOHHLVIQFQTRMZ,N#Cc1cn(OCc2ccccc2)c(=O)[nH]c1=O,geom_drugs,True,batch7,-6.428112983703613,0.3739124238491058,1.4974067211151123,2.989211082458496,2.594931125640869,0.7467813491821289,1.0,1.0,0.8888888955116272,1.0,2.076479434967041,0.0,0.022230576723814,3.1747241020202637,0.0,0.0444682538509368,0.4167448282241821,0.0,0.0,6.0,20.0,4.0,1.0,0.3097777664661407,0.1263166069984436,-6.428112983703613
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UPKLOWDBOXMTTK-UHFFFAOYSA-N,UPKLOWDBOXMTTK,CN1CCN(Cc2nnc(-c3ccccc3)o2)CC1,geom_drugs,True,batch7,-5.382198333740234,0.3410503566265106,0.9608628749847412,2.614831924438477,2.814718246459961,0.877534031867981,1.0,1.0,0.8421052694320679,0.0,2.1484243869781494,0.0,0.1220834553241729,3.878242969512939,0.3067309260368347,0.1369626522064209,1.0,0.0,0.0,2.0,21.0,4.0,1.0,0.0,0.1111394241452217,-5.382198333740234
UPKLTYRQNFQPDL-UHFFFAOYSA-N,UPKLTYRQNFQPDL,C#CCN1C(=O)C(O)(c2c(C)[nH]c3ccccc23)c2ccccc21,geom_drugs,True,batch7,-4.855812072753906,0.1786286383867263,5.332159519195557,4.903113842010498,0.1365142464637756,1.02973473072052,0.7813069820404053,0.6938678622245789,0.375,2.0,1.6411470174789429,0.0,0.0,6.141002178192139,0.3465578556060791,0.0,0.3179236054420471,1.0,0.5965731739997864,5.0,12.0,1.0,2.0,0.0,0.1408003270626068,-4.855812072753906
UPNLMPWUPAXRIF-UHFFFAOYSA-N,UPNLMPWUPAXRIF,CCOC(=O)CSc1cc(C)nc2ccc(OC)cc12,geom_drugs,True,batch7,-3.514787435531616,0.2923696935176849,4.2239251136779785,3.084261178970337,1.5415596961975098,0.9429964423179626,1.0,0.8932783007621765,0.6000000238418579,1.0,1.7360233068466189,0.0,0.0838375315070152,3.74603009223938,0.7706874012947083,0.0903253406286239,0.8398035168647766,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.1903306245803833,-3.514787435531616
UPTYCYWTFGTCCG-UHFFFAOYSA-N,UPTYCYWTFGTCCG,O=S(=O)(c1cccc2cnccc12)N1CCNCC1,geom_drugs,True,batch7,-5.01153039932251,0.3557335436344147,2.533907413482666,3.871385097503662,2.401911497116089,0.8572329878807068,1.0,0.949233889579773,0.7368420958518982,0.0,2.222076654434204,0.0,0.1328170448541641,2.4876673221588135,0.6147966980934143,0.1507807821035385,0.2162931710481643,0.0,0.0,5.0,20.0,4.0,1.0,0.0306666661053895,0.1523909419775009,-5.01153039932251
UQMCSMWWZQEARQ-UHFFFAOYSA-O,UQMCSMWWZQEARQ,Cc1cc(C)c2sc(N(CC[NH+](C)C)C(=O)c3cc(Cl)sc3Cl)nc2c1,geom_drugs,True,batch7,-4.769073963165283,0.2715904116630554,3.937499761581421,4.539915561676025,1.6740723848342896,1.2727454900741575,1.0,0.8714034557342529,0.4230769276618957,1.0,1.7574794292449951,0.0,0.0701818689703941,4.802553176879883,0.6748897433280945,0.1333709359169006,1.0,0.0,0.0,11.0,17.0,1.0,1.0,0.0,0.1462387442588806,-4.769073963165283
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UQVOTJYRANFENB-UHFFFAOYSA-N,UQVOTJYRANFENB,O=C(NCc1ccc2c(c1)OCO2)c1ccncc1,geom_drugs,True,batch7,-5.863204479217529,0.3307820558547973,2.271759510040283,2.201167345046997,3.104539632797241,0.8019784688949585,1.0,0.8454599976539612,0.6842105388641357,0.0,2.4093868732452393,0.0,0.0,3.1141159534454346,0.5919396877288818,0.0,0.6124767065048218,0.0,0.0,6.0,16.0,4.0,3.0,0.006000000052154,0.1465186327695846,-5.863204479217529
URCRNTCMMJOXMF-UHFFFAOYSA-N,URCRNTCMMJOXMF,COc1cc(OC)c(NC(=O)c2ccco2)cc1Cl,geom_drugs,True,batch7,-4.46859073638916,0.2929167747497558,3.328622579574585,4.257835388183594,2.015700101852417,0.8399139642715454,0.9490330815315248,0.6938678622245789,0.6315789222717285,0.0,2.235311985015869,0.0,0.0,2.6342499256134033,0.0,0.0,0.688321590423584,0.0,0.0,3.0,11.0,4.0,3.0,0.0093333330005407,0.1453194171190261,-4.46859073638916
URMNHHAUVFEMIG-UHFFFAOYSA-N,URMNHHAUVFEMIG,CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1,geom_drugs,True,batch7,-4.689919471740723,0.2082129120826721,4.613992214202881,5.025054454803467,1.2919055223464966,0.8571469783782959,0.6719930768013,0.6719930768013,0.3684210479259491,1.0,1.7870562076568604,0.0,0.0093411980196833,5.666123390197754,0.3383732438087463,0.0427289046347141,0.3668003976345062,0.0,0.0,2.0,13.0,0.0,2.0,0.0,0.1594301015138626,-4.689919471740723
URSLTNDBAKWHBT-UHFFFAOYSA-N,URSLTNDBAKWHBT,O=C1NC2(CCCCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-6.745669364929199,0.2684608995914459,1.370997190475464,1.139990210533142,2.885211944580078,0.9877562522888184,1.0,1.0,0.8260869383811951,0.0,2.338792562484741,0.0,0.0252936668694019,2.761796712875366,0.6774190664291382,0.0265375208109617,1.0,0.0,0.0,7.0,27.0,4.0,1.0,0.0,0.2180724740028381,-6.745669364929199
URVRJMREBWNUQC-UHFFFAOYSA-N,URVRJMREBWNUQC,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Br)cc1F,geom_drugs,True,batch7,-5.519345283508301,0.2832048237323761,2.726114273071289,3.6910669803619385,3.0812430381774902,0.9095627069473268,1.0,0.7737551331520081,0.6000000238418579,0.0,2.1469321250915527,0.0,0.0209473837167024,3.5299479961395264,0.0,0.0430506505072116,0.7490822076797485,0.0,0.0,6.0,13.0,3.0,0.0,0.0,0.1443343758583068,-5.519345283508301
URYCQBDIEBTRTH-RGVLZGJSSA-N,URYCQBDIEBTRTH,Cc1cccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)n1,geom_drugs,True,batch7,-4.912058353424072,0.2604384422302246,4.580814361572266,5.466174125671387,1.936387062072754,1.001376390457153,0.9725199937820436,0.8235852122306824,0.4347825944423675,1.0,1.8085074424743652,0.0,0.0482970513403415,3.0703160762786865,0.0,0.0970010906457901,0.195338100194931,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1281499713659286,-4.912058353424072
USDVOLDWRMEYQB-UHFFFAOYSA-N,USDVOLDWRMEYQB,NC(=O)c1ccccc1NC(=O)c1ccncc1,geom_drugs,True,batch7,-5.831033229827881,0.2805661559104919,3.7038848400115967,3.0623514652252197,2.424454689025879,0.7605735063552856,0.7511878609657288,0.5463443398475647,0.5,2.0,1.7387564182281494,0.0,0.0,2.1812760829925537,0.6959947347640991,0.0,0.5754297375679016,0.0,0.0,4.0,10.0,3.0,2.0,0.2508000135421753,0.1687459796667099,-5.831033229827881
USIDXIDZIUEJKU-UHFFFAOYSA-N,USIDXIDZIUEJKU,CCC[N+]1(CC#CCC(c2ccccc2)c2ccccc2)CCCCC1,geom_drugs,True,batch7,-5.5620856285095215,0.250002384185791,2.602457284927368,3.4019217491149902,1.771241545677185,1.3144086599349976,1.0,1.0,0.5769230723381042,0.0,2.1039865016937256,0.0,0.0,2.8323702812194824,0.0,0.0,0.3162853121757507,0.0,0.0,10.0,34.0,1.0,1.0,0.0,0.4826864600181579,-5.5620856285095215
USOQABIGFCXBDI-UHFFFAOYSA-N,USOQABIGFCXBDI,Cc1[nH]c2ccccc2c1SCC(=O)N1CCCCC1,geom_drugs,True,batch7,-5.17302131652832,0.2207047790288925,4.46810245513916,4.000354290008545,0.5637767314910889,0.9644444584846495,0.8810122013092041,0.7935730814933777,0.5,1.0,2.040179491043091,0.0,0.0,5.9293212890625,0.4742882549762726,0.0,0.8143157362937927,0.0,0.0,6.0,14.0,1.0,2.0,0.0,0.1474697887897491,-5.17302131652832
UTDIAGIQQXGUPZ-UHFFFAOYSA-N,UTDIAGIQQXGUPZ,C#CCn1cc(Cl)cc(C(=O)Nc2ccccc2)c1=O,geom_drugs,True,batch7,-5.185483455657959,0.285921573638916,1.333027958869934,2.8656005859375,2.560079336166382,0.8779641389846802,1.0,1.0,0.8500000238418579,0.0,2.13779354095459,0.0,0.0,3.538990259170532,0.4094481170177459,0.0,1.0,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.2280521839857101,-5.185483455657959
UTFGFTZOJOBPQM-UHFFFAOYSA-N,UTFGFTZOJOBPQM,CC(=O)N1CCN(C(=S)NCc2ccccc2)CC1,geom_drugs,True,batch7,-5.632390022277832,0.2632437944412231,4.221253395080566,5.267407417297363,2.66375732421875,0.9288315176963806,0.9806104302406312,0.8017104268074036,0.5263158082962036,0.0,2.105783462524414,0.0,0.0,2.1554551124572754,0.0,0.0,0.5327167510986328,0.0,0.0,2.0,18.0,3.0,3.0,0.0,0.1982494890689849,-5.632390022277832
UTNUDOFZCWSZMS-YFHOEESVSA-N,UTNUDOFZCWSZMS,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch7,-5.706831455230713,0.3102051913738251,3.955149173736572,5.112796783447266,2.0666637420654297,0.7776917815208435,0.8336142897605896,0.7721186280250549,0.5789473652839661,0.0,2.199587106704712,0.0,0.0058856401592493,1.6149441003799438,0.481881320476532,0.0110299699008464,1.0,0.0,0.0,3.0,14.0,1.0,0.0,0.054666668176651,0.1884152740240097,-5.706831455230713
UTQNZQXREZQZIG-UHFFFAOYSA-N,UTQNZQXREZQZIG,O=C(NC(=S)Nc1ccc(Cl)cn1)c1cccs1,geom_drugs,True,batch7,-5.351487636566162,0.3034373223781585,2.1375081539154053,3.1405186653137207,3.016042947769165,0.8174910545349121,0.974124550819397,0.59416264295578,0.6666666865348816,1.0,2.047292470932007,0.0,0.0,1.078837752342224,0.7849933505058289,0.0,1.0,0.0,0.0,1.0,10.0,3.0,2.0,0.0,0.1652780622243881,-5.351487636566162
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UUBZPMKBMHXGNE-UHFFFAOYSA-N,UUBZPMKBMHXGNE,NC(N)=NC(N)=Nc1cccc2ccccc12,geom_drugs,True,batch7,-3.4348695278167725,0.3787429332733154,3.131441593170166,4.241141319274902,2.2270493507385254,0.7429677248001099,0.9835399389266968,0.4944573938846588,0.6470588445663452,0.0,2.215745449066162,0.0,0.0130421668291091,1.0404905080795288,0.8022840619087219,0.0418485850095748,1.0,1.0,0.7428842782974243,5.0,8.0,5.0,1.0,0.7129999995231628,0.1267088204622268,-3.4348695278167725
UUGBNKQYBXZRCM-UHFFFAOYSA-N,UUGBNKQYBXZRCM,CCC1CCCCN1S(=O)(=O)Cc1ccccc1Cl,geom_drugs,True,batch7,-5.826066493988037,0.2606375515460968,1.9216541051864624,1.61146879196167,2.5157976150512695,0.9633548259735109,1.0,1.0,0.7368420958518982,0.0,2.3482308387756348,0.0,0.0,1.8371905088424685,0.5656683444976807,0.0,0.665446400642395,0.0,0.0,3.0,21.0,3.0,0.0,0.0,0.1289848685264587,-5.826066493988037
UUHJXWBNVSFOBU-UHFFFAOYSA-N,UUHJXWBNVSFOBU,O=C(NCCN1Cc2ccccc2C1=O)c1cccs1,geom_drugs,True,batch7,-5.92616081237793,0.2794216275215149,0.4857387840747833,1.7548136711120603,3.360448122024536,0.8936774134635925,1.0,1.0,0.8500000238418579,0.0,2.1583030223846436,0.0,0.0,3.526641368865967,0.3545840680599212,0.0,0.3078912198543548,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.1707515120506286,-5.92616081237793
UUKXQRCKOJRJOL-UHFFFAOYSA-N,UUKXQRCKOJRJOL,Oc1c(C(c2ccccn2)N2CCCCC2)cc(Cl)c2cccnc12,geom_drugs,True,batch7,-3.8731517791748047,0.213334247469902,4.669666290283203,4.836974143981934,1.1800265312194824,1.1331899166107178,0.8508930802345276,0.6460495591163635,0.4000000059604645,1.0,1.9399282932281496,0.0,0.0227780621498823,5.184401512145996,0.2256869375705719,0.1219251826405525,0.9613060355186462,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.2467697262763977,-3.8731517791748047
UUPIXVFXQKCVSJ-UHFFFAOYSA-N,UUPIXVFXQKCVSJ,Cc1cc(C)c2c(N)c(C(=O)NC3CC3)sc2n1,geom_drugs,True,batch7,-4.29077672958374,0.2788532972335815,3.6823301315307617,4.534392356872559,1.916920781135559,0.8332329988479614,0.9165774583816528,0.5722878575325012,0.5555555820465088,1.0,1.8133602142333984,0.0,0.0,2.671717405319214,0.6928308606147766,0.0,0.831809937953949,0.0,0.0,5.0,11.0,3.0,2.0,0.1001249998807907,0.1358627676963806,-4.29077672958374
UUPMFAPFTHYIKR-UHFFFAOYSA-N,UUPMFAPFTHYIKR,Cc1ccc(N2CCN(C(=S)c3ccc(N(C)C)cc3)CC2)cc1,geom_drugs,True,batch7,-6.141346454620361,0.2501371502876282,2.8205957412719727,3.7368974685668945,2.3831350803375244,1.172559142112732,1.0,1.0,0.625,0.0,2.2710423469543457,0.0,0.0,4.789829730987549,0.3253307342529297,0.0,0.765604555606842,0.0,0.0,8.0,26.0,2.0,2.0,0.0,0.2728343904018402,-6.141346454620361
UUTSWOLNEMUAST-FPLPWBNLSA-N,UUTSWOLNEMUAST,C=CCn1c(O)c(/C=C2/C=CC=N2)c(=O)[nH]c1=O,geom_drugs,True,batch7,-5.744891166687012,0.3757359087467193,0.8127406239509583,2.305227756500244,3.0125956535339355,0.7556129097938538,1.0,0.8932783007621765,0.8888888955116272,1.0,1.979986548423767,0.0,0.0421486049890518,3.4464499950408936,0.5022303462028503,0.0427934899926185,1.0,0.0,0.0,2.0,16.0,6.0,2.0,0.457500010728836,0.2338655591011047,-5.744891166687012
UUVNYPCBBXOXBP-UHFFFAOYSA-N,UUVNYPCBBXOXBP,CCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1,geom_drugs,True,batch7,-4.0044450759887695,0.1620778739452362,5.077637672424316,4.499692440032959,2.043825149536133,1.038537621498108,0.7171670794487,0.424764335155487,0.380952388048172,2.0,2.074697494506836,0.0,0.0,2.098288059234619,0.1021955981850624,0.0,0.3617880940437317,0.0,0.0,3.0,9.0,3.0,2.0,0.0,0.1448412388563156,-4.0044450759887695
UUYFCUCKYNHHLB-UHFFFAOYSA-N,UUYFCUCKYNHHLB,Cc1ccc(NC(=O)C2C3CCCC2C3c2ccccc2)cc1C,geom_drugs,True,batch7,-5.475406169891357,0.2402781993150711,4.925477981567383,5.803340911865234,3.1542465686798096,1.1440573930740356,1.0,1.0,0.4583333432674408,1.0,1.8641928434371948,0.0,0.0,6.673983097076416,0.0,0.0,0.3232608735561371,0.0,0.0,4.0,21.0,0.0,0.0,0.0,0.2642902135848999,-5.475406169891357
UVBFLJOLCLLFSM-UHFFFAOYSA-N,UVBFLJOLCLLFSM,Cc1cc(NC(=O)Nc2cc(F)ccc2C)n(C)n1,geom_drugs,True,batch7,-5.144660472869873,0.3047468662261963,1.8421674966812136,3.455549478530884,2.547058343887329,0.8399139642715454,1.0,0.9439491033554076,0.7368420958518982,1.0,1.993533730506897,0.0,0.0201963987201452,3.6830265522003174,0.0,0.0428189262747764,0.4268211722373962,0.0,0.0,8.0,16.0,3.0,1.0,0.0,0.243242084980011,-5.144660472869873
UVHNUCRTVFKTMB-UHFFFAOYSA-N,UVHNUCRTVFKTMB,COc1ccc(CCC(C)NCc2ccc(Cl)c(Cl)c2)cc1,geom_drugs,True,batch7,-5.774419784545898,0.2928206622600555,1.9811830520629885,3.3056600093841553,2.1041178703308105,1.1035698652267456,1.0,1.0,0.6818181872367859,0.0,2.2006380558013916,0.0,0.0935703217983245,4.412878513336182,0.3392039239406585,0.1351630240678787,1.0,0.0,0.0,4.0,24.0,2.0,2.0,0.0,0.1642592549324035,-5.774419784545898
UVMVZXKOSAMHAM-UHFFFAOYSA-N,UVMVZXKOSAMHAM,CC(C)(C)c1csc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)n1,geom_drugs,True,batch7,-5.502335548400879,0.2630594372749328,1.1744115352630615,2.8674099445343018,2.6068642139434814,0.9504229426383972,1.0,0.9431533813476562,0.782608687877655,0.0,2.339881181716919,0.0,0.0,2.866223096847534,0.0,0.0,0.5268650054931641,0.0,0.0,2.0,15.0,3.0,0.0,0.0,0.179899051785469,-5.502335548400879
UVPDKBTVSFHGAI-CMDGGOBGSA-N,UVPDKBTVSFHGAI,O=C(/C=C/c1ccccc1Cl)Nc1cccc(O)c1,geom_drugs,True,batch7,-5.838298797607422,0.2879832983016968,1.7072211503982544,3.4033761024475098,2.464332103729248,0.8534480333328247,1.0,0.9192217588424684,0.6315789222717285,1.0,1.8098444938659668,0.0,0.0,4.340185642242432,0.5707326531410217,0.0,0.6034222841262817,0.0,0.0,2.0,17.0,2.0,2.0,0.0,0.144141674041748,-5.838298797607422
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UVWSIAZAKADSLH-UHFFFAOYSA-N,UVWSIAZAKADSLH,COc1ccc(CCNC(=S)Nc2cccc3ccccc23)cc1,geom_drugs,True,batch7,-6.066710472106934,0.2405580282211303,2.327234983444214,3.3891892433166504,1.9536815881729128,1.1144659519195557,1.0,0.9711086750030518,0.5833333134651184,1.0,2.0600857734680176,0.0,0.0,3.399909496307373,0.4274821877479553,0.0,0.910719394683838,0.0,0.0,9.0,19.0,3.0,3.0,0.0,0.2729929685592651,-6.066710472106934
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UVZAQKMDOJJJTA-UHFFFAOYSA-N,UVZAQKMDOJJJTA,COC(=O)c1ccc(N2CCC(C)CC2)c(N)c1,geom_drugs,True,batch7,-5.7423930168151855,0.3041629791259765,0.4772043526172638,2.0761499404907227,3.020136833190918,0.8686164617538452,1.0,1.0,0.9444444179534912,0.0,2.2902870178222656,0.0,0.0309385936707258,4.53540563583374,0.3577723503112793,0.0483193211257457,0.6725097298622131,1.0,0.2581771314144134,12.0,25.0,4.0,3.0,0.0,0.1363213658332824,-5.7423930168151855
UWBNPVDYTHSVEP-UHFFFAOYSA-O,UWBNPVDYTHSVEP,CC(C[NH+]1C(C)CCCC1C)OC(=O)c1ccc(F)cc1,geom_drugs,True,batch7,-5.560757637023926,0.2642812132835388,2.376309871673584,3.428215265274048,2.886768579483032,1.0283584594726562,1.0,1.0,0.6190476417541504,0.0,2.160137891769409,0.0,0.0242033470422029,4.197607517242432,0.2577876150608063,0.0620812028646469,0.2736890017986297,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.2137444168329239,-5.560757637023926
UWEQTFKJRWRUHV-QGMBQPNBSA-N,UWEQTFKJRWRUHV,O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccc(F)c1,geom_drugs,True,batch7,-5.979808807373047,0.2833677530288696,1.7996045351028442,2.873418092727661,2.0115134716033936,0.8838709592819214,1.0,1.0,0.75,0.0,2.229519844055176,0.0,0.0,3.4931020736694336,0.5025617480278015,0.0,0.7704366445541382,0.0,0.0,4.0,17.0,3.0,0.0,0.0,0.1687168329954147,-5.979808807373047
UWEWTWBNJAJGLB-UHFFFAOYSA-N,UWEWTWBNJAJGLB,CCN1CCN(C(=O)Cc2ccc(C)cc2)CC1,geom_drugs,True,batch7,-6.437285423278809,0.3322231769561767,0.1619490087032318,1.8590599298477173,3.3395488262176514,0.9024229645729064,1.0,1.0,0.8333333134651184,0.0,2.2291500568389893,0.0,0.1244888603687286,3.47446346282959,0.6206071376800537,0.1268555074930191,1.0,0.0,0.0,3.0,26.0,3.0,1.0,0.0,0.1466681212186813,-6.437285423278809
UWKJYNUZSGZKNT-UHFFFAOYSA-N,UWKJYNUZSGZKNT,Cc1ccc2c(Cl)c(C(=O)Nc3cc(C)on3)sc2c1,geom_drugs,True,batch7,-5.483992099761963,0.2809589207172394,0.6185433268547058,2.3262650966644287,2.8597586154937744,0.8897491097450256,1.0,1.0,0.8999999761581421,0.0,2.332343339920044,0.0,0.0,3.316206455230713,0.0,0.0,0.4381324052810669,0.0,0.0,1.0,15.0,4.0,2.0,0.0,0.129740223288536,-5.483992099761963
UWOFYWUJGQDRJR-UHFFFAOYSA-N,UWOFYWUJGQDRJR,COc1cc(OC)c(OC)cc1CN1CCSCC1,geom_drugs,True,batch7,-5.406371116638184,0.2812972068786621,3.278843879699707,3.4350945949554443,1.0588810443878174,0.9473261833190918,1.0,0.9232904314994812,0.6842105388641357,1.0,1.840856909751892,0.0,0.0613230541348457,4.8496479988098145,0.4625849723815918,0.1210847422480583,1.0,0.0,0.0,11.0,19.0,4.0,4.0,0.0,0.2002540975809097,-5.406371116638184
UWYDGRMOCAXDLJ-VURMDHGXSA-N,UWYDGRMOCAXDLJ,CC(=O)NC1=NC(=O)/C(=C/N2CCOCC2)S1,geom_drugs,True,batch7,-7.0527873039245605,0.341608852148056,0.5748096108436584,1.5627635717391968,3.008549690246582,0.7745662927627563,1.0,0.7935730814933777,0.8823529481887817,1.0,1.9718027114868164,0.0,0.0,3.1220014095306396,0.0,0.0,0.2853066921234131,0.0,0.0,4.0,14.0,5.0,3.0,0.1527777761220932,0.2258748114109039,-7.0527873039245605
UXPZHQTXTHQYES-UHFFFAOYSA-N,UXPZHQTXTHQYES,O=C(Oc1ccc2ccc(O)cc2c1)C1CCCCC1,geom_drugs,True,batch7,-5.159316062927246,0.2842851281166076,1.6896342039108276,2.111262321472168,3.328425884246826,0.910394251346588,1.0,0.9670400023460388,0.699999988079071,1.0,2.0708837509155273,0.0,0.0461721494793891,2.9930436611175537,0.6153930425643921,0.0466692075133323,0.7190797328948975,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.2968564629554748,-5.159316062927246
UXUBZXKQXUGYCB-UHFFFAOYSA-N,UXUBZXKQXUGYCB,CC(=O)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1,geom_drugs,True,batch7,-5.5098557472229,0.2892030775547027,1.1620197296142578,1.0945062637329102,2.8337132930755615,0.870795726776123,1.0,1.0,0.7894737124443054,0.0,2.292357921600342,0.0,0.0,1.5346745252609253,0.4857621192932129,0.0,0.6240547895431519,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.1436555385589599,-5.5098557472229
UXUYGODHIORPFS-UHFFFAOYSA-O,UXUYGODHIORPFS,O=C(NN1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc(Cl)cc1,geom_drugs,True,batch7,-4.91272497177124,0.2600327134132385,1.418524980545044,2.8209433555603027,2.3537511825561523,1.1414480209350586,1.0,1.0,0.625,0.0,2.3203346729278564,0.0,0.0216365624219179,5.296624183654785,0.0,0.1298642754554748,0.4718118906021118,0.0,0.0,1.0,21.0,4.0,0.0,0.0,0.1415077149868011,-4.91272497177124
UYAJPYFQBAOQTC-UHFFFAOYSA-N,UYAJPYFQBAOQTC,COc1ccc(CCc2nc(C)ccc2O)cc1,geom_drugs,True,batch7,-5.336316108703613,0.2939225733280182,2.640422105789185,3.395495653152466,1.7698355913162231,0.842867374420166,1.0,0.9970521926879884,0.6666666865348816,1.0,1.6972101926803589,0.0,0.0,3.2977943420410156,0.8062031269073486,0.0,1.0,1.0,0.6783738732337952,5.0,20.0,2.0,2.0,0.0,0.1085443869233131,-5.336316108703613
UYBDXNMNFTUYIP-UHFFFAOYSA-N,UYBDXNMNFTUYIP,O=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1,geom_drugs,True,batch7,-5.328802108764648,0.262273371219635,0.3650113940238952,1.731522560119629,3.2167418003082275,0.9574193358421326,1.0,1.0,0.8181818127632141,0.0,2.23714542388916,0.0,0.0012775313807651,5.59092378616333,0.23777736723423,0.0106675466522574,0.6156054735183716,0.0,0.0,9.0,24.0,2.0,1.0,0.0,0.1479490995407104,-5.328802108764648
UYPDYWPIQBEUTN-UHFFFAOYSA-N,UYPDYWPIQBEUTN,Cc1ccccc1-c1nc(CN2CCSCC2)c(C)o1,geom_drugs,True,batch7,-5.965662956237793,0.2855385839939117,2.2958836555480957,3.3712987899780273,1.92186975479126,0.968172013759613,1.0,1.0,0.75,1.0,2.047374725341797,0.0,0.0793383941054344,4.754181861877441,0.4001626372337341,0.1451245993375778,1.0,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.2572769522666931,-5.965662956237793
UYUQMWJRRJSXEU-UHFFFAOYSA-N,UYUQMWJRRJSXEU,O=C1N/C(=N/c2ccccn2)SC1Cc1ccccc1,geom_drugs,True,batch7,-6.861527442932129,0.2722586989402771,2.6558358669281006,3.778755426406861,2.060955047607422,0.8865376114845276,1.0,0.9192217588424684,0.699999988079071,1.0,2.089510440826416,0.0,0.0,4.792211532592773,0.2132674306631088,0.0,0.78360915184021,0.0,0.0,1.0,17.0,3.0,1.0,0.0,0.2845411002635956,-6.861527442932129
UZFWQRLJNSQIIX-UHFFFAOYSA-O,UZFWQRLJNSQIIX,c1ccc(COc2cccc(C[NH+]3CCCCC3)c2)cc1,geom_drugs,True,batch7,-5.740488052368164,0.2833583652973175,0.3017761707305908,1.9040800333023071,3.285083293914795,1.0230250358581543,1.0,1.0,0.7142857313156128,0.0,2.294358730316162,0.0,0.0657972767949104,3.749911308288574,0.2458513677120208,0.1419289112091064,0.2947297394275665,0.0,0.0,7.0,24.0,2.0,2.0,0.0,0.1380299925804138,-5.740488052368164
UZIYLIRBEDSOPG-UHFFFAOYSA-N,UZIYLIRBEDSOPG,Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch7,-5.236498832702637,0.283926248550415,3.752794027328491,2.8919155597686768,0.7326896786689758,1.0289605855941772,1.0,1.0,0.6190476417541504,0.0,2.150214195251465,0.0,0.0679449215531349,1.5012842416763306,0.9221776127815248,0.1397850811481475,1.0,1.0,0.2973529100418091,11.0,24.0,1.0,1.0,0.0,0.085730068385601,-5.236498832702637
UZMATHAVBHQGGQ-UHFFFAOYSA-N,UZMATHAVBHQGGQ,CNC(C(=O)c1ccccc1)C(OC)c1ccccc1,geom_drugs,True,batch7,-6.170154094696045,0.2533537149429321,2.1374332904815674,3.2392168045043945,3.002662897109986,0.9489892721176147,1.0,1.0,0.75,1.0,1.9780486822128296,0.0,0.0,1.8974136114120483,0.3061991930007934,0.0,0.5068082809448242,0.0,0.0,4.0,24.0,3.0,2.0,0.0,0.2058757245540619,-6.170154094696045
UZNHUNNBLYGPBF-UHFFFAOYSA-N,UZNHUNNBLYGPBF,COc1cccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1,geom_drugs,True,batch7,-6.6515984535217285,0.2579506337642669,4.194218635559082,4.666076183319092,1.006693959236145,0.9321863651275636,0.9949352741241456,0.9074961543083192,0.5909090638160706,1.0,2.086857795715332,0.0,0.0044345632195472,2.114450216293335,0.0,0.0119076473638415,0.7323371171951294,0.0,0.0,1.0,15.0,1.0,1.0,0.0,0.2841028273105621,-6.6515984535217285
UZPBESRMSVKTTP-UHFFFAOYSA-N,UZPBESRMSVKTTP,COc1ccc(C(=O)CSc2nccn2C)cc1,geom_drugs,True,batch7,-5.311622619628906,0.3260650336742401,0.9015346765518188,1.0256428718566897,2.8103444576263428,0.8379641771316528,1.0,1.0,0.9444444179534912,0.0,2.112398862838745,0.0,0.0427601337432861,4.3149824142456055,0.0,0.116693377494812,0.2127287089824676,0.0,0.0,10.0,22.0,4.0,1.0,0.0,0.1677335351705551,-5.311622619628906
VABYIDOPXBEMDK-UHFFFAOYSA-N,VABYIDOPXBEMDK,Cc1cnc(C(=O)NC2CCSc3ccccc32)cn1,geom_drugs,True,batch7,-5.215450286865234,0.2647598385810852,2.977693796157837,4.021799564361572,2.158571243286133,0.906609296798706,1.0,0.8195165395736694,0.6499999761581421,1.0,1.9910355806350708,0.0,0.0,3.5477471351623535,0.0,0.0,0.2994120121002197,0.0,0.0,4.0,15.0,4.0,1.0,0.0,0.1716756373643875,-5.215450286865234
VAEDJJPDTRPPQL-VOTSOKGWSA-N,VAEDJJPDTRPPQL,O=C(O)/C=C/C(=O)Nc1cccc2cccnc12,geom_drugs,True,batch7,-3.2606685161590576,0.2607700824737549,5.659657001495361,4.688215732574463,-0.1758667975664138,0.7513118386268616,0.6020991802215576,0.3469339311122894,0.4444444477558136,1.0,2.059731721878052,0.0,0.0,4.6441121101379395,0.3512742817401886,0.0,0.7444970011711121,0.0,0.0,4.0,6.0,4.0,3.0,0.2572000026702881,0.1249794587492942,-3.2606685161590576
VAGXEILWHSXRFT-VMDJPCNUSA-N,VAGXEILWHSXRFT,CN=c1scc(C)n1/N=C/c1ccc(O)cc1O,geom_drugs,True,batch7,-6.5332818031311035,0.3148102462291717,2.5101349353790283,3.798124313354492,2.391185522079468,0.8148244023323059,1.0,0.7198113203048706,0.6666666865348816,1.0,1.9943541288375857,0.0,0.0068667447194457,6.059154510498047,0.0,0.1060094684362411,1.0,0.0,0.0,2.0,13.0,4.0,2.0,0.1348000019788742,0.1336444169282913,-6.5332818031311035
VAIOBHJBBARZSA-UHFFFAOYSA-N,VAIOBHJBBARZSA,CN(C)c1cccc(N(C)C)c1CNC(=O)C(C)(C)C,geom_drugs,True,batch7,-5.445507526397705,0.2328284233808517,3.9261386394500737,3.8014631271362305,0.7595826387405396,1.0377634763717651,1.0,0.949233889579773,0.550000011920929,2.0,1.823837161064148,0.0,0.0,5.354102611541748,0.5337331295013428,0.0,0.3326241374015808,0.0,0.0,13.0,20.0,2.0,2.0,0.0,0.5026872158050537,-5.445507526397705
VAKMKOXCESUTKU-UHFFFAOYSA-O,VAKMKOXCESUTKU,C[NH+](C)CCNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,geom_drugs,True,batch7,-4.773213863372803,0.2818628549575805,2.716637134552002,3.8170840740203857,2.1321980953216553,1.1061218976974487,1.0,1.0,0.6666666865348816,0.0,2.184375047683716,0.0,0.0693079531192779,3.40132474899292,0.2640140354633331,0.1400276273488998,0.1544697731733322,0.0,0.0,6.0,27.0,3.0,2.0,0.0,0.1372433453798294,-4.773213863372803
VASSVHRKEHNKNH-UHFFFAOYSA-N,VASSVHRKEHNKNH,CC1Nc2ccccc2C(=O)N1NS(C)(=O)=O,geom_drugs,True,batch7,-6.841017723083496,0.3562227785587311,0.2610563039779663,1.8438643217086792,3.3591434955596924,0.7687455415725708,1.0,0.9711086750030518,1.0,0.0,2.448955774307251,0.0,0.0,1.635715126991272,0.4237202107906341,0.0,1.0,0.0,0.0,6.0,19.0,6.0,1.0,0.3084999918937683,0.182085633277893,-6.841017723083496
VAWKTHGPQLDLLH-UHFFFAOYSA-N,VAWKTHGPQLDLLH,CC1CCCN(Cc2cccc(Oc3ccccc3)c2)C1,geom_drugs,True,batch7,-6.060056209564209,0.2977212369441986,1.5639896392822266,2.652151107788086,2.5479657649993896,1.015741944313049,1.0,1.0,0.761904776096344,1.0,1.8786238431930544,0.0,0.1187255084514617,3.994436264038086,0.5375583171844482,0.1390170305967331,1.0,0.0,0.0,4.0,24.0,2.0,2.0,0.0,0.2043213844299316,-6.060056209564209
VBMWOSHZIVCIKC-UHFFFAOYSA-N,VBMWOSHZIVCIKC,CN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1,geom_drugs,True,batch7,-5.585651397705078,0.2527200877666473,3.8468968868255615,4.665994167327881,1.7659461498260498,1.2579498291015625,0.9974725842475892,0.9974725842475892,0.4137931168079376,2.0,1.7844692468643188,0.0,0.0518637150526046,2.3526556491851807,0.9522815346717834,0.0620609857141971,1.0,0.0,0.0,9.0,18.0,0.0,1.0,0.0,0.0841497629880905,-5.585651397705078
VBOKHXISZFVDHU-UHFFFAOYSA-N,VBOKHXISZFVDHU,FC(F)(F)c1cc(N2CCN(Cc3ccccc3)CC2)c2ccccc2n1,geom_drugs,True,batch7,-5.658450126647949,0.2724837064743042,4.088790416717529,3.32372784614563,0.815279483795166,1.169232964515686,1.0,1.0,0.5185185074806213,0.0,2.2851104736328125,0.0,0.0496321469545364,4.034099578857422,0.7713106870651245,0.0590609051287174,1.0,0.0,0.0,8.0,26.0,2.0,2.0,0.0,0.1433397978544235,-5.658450126647949
VBOUZHOUJCXUAA-CMDGGOBGSA-N,VBOUZHOUJCXUAA,O=C(N/C=C/c1ccco1)OCc1ccccc1,geom_drugs,True,batch7,-5.067738056182861,0.3524967432022095,1.8997472524642944,3.1074881553649902,3.0848217010498047,0.7975913882255554,1.0,0.9711086750030518,0.7222222089767456,0.0,2.1224420070648193,0.0,0.0411239229142665,2.850327491760254,0.622747004032135,0.0424003973603248,0.477704256772995,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.1673006117343902,-5.067738056182861
VBXJGHDNRIWDQT-OVCLIPMQSA-N,VBXJGHDNRIWDQT,CO/N=C/CC(=O)c1cnc(-c2ccccc2)s1,geom_drugs,True,batch7,-5.085243225097656,0.3088063597679138,1.4153140783309937,3.001279830932617,2.543022394180298,0.8191254734992981,1.0,0.7198113203048706,0.7222222089767456,1.0,2.0584278106689453,0.0,0.0,1.131577968597412,0.7627338767051697,0.0,1.0,0.0,0.0,3.0,13.0,4.0,0.0,0.0,0.1697590947151184,-5.085243225097656
VCFQUELPHGNCFO-UHFFFAOYSA-N,VCFQUELPHGNCFO,N#CC1=C(N)OC2=C(C(=O)CCC2)C1C1CC=CCC1,geom_drugs,True,batch7,-5.095620632171631,0.2624837756156921,3.883514165878296,4.4010090827941895,1.393030047416687,0.9136057496070862,1.0,0.9970521926879884,0.550000011920929,1.0,1.9168224334716797,0.0,0.0,5.787283897399902,0.1558447182178497,0.0,0.2391687929630279,0.0,0.0,6.0,20.0,1.0,1.0,0.0671250000596046,0.3819352388381958,-5.095620632171631
VCHSKESRCRYHLP-UHFFFAOYSA-N,VCHSKESRCRYHLP,CC1=NC(C#N)=C(C#N)NC(c2ccc(Cl)cc2)C1,geom_drugs,True,batch7,-6.119912624359131,0.2894544899463653,3.6754651069641113,4.1477952003479,1.7741957902908323,0.8507527112960815,1.0,0.93301922082901,0.5789473652839661,1.0,2.0408639907836914,0.0,0.0,6.131022930145264,0.3595683574676513,0.0,0.7650361061096191,0.0,0.0,4.0,17.0,1.0,1.0,0.0498749986290931,0.1161137744784355,-6.119912624359131
VCJQXPOEEQOVFR-UHFFFAOYSA-N,VCJQXPOEEQOVFR,Cn1c(CO)cnc1SCc1ccc(Cl)cc1,geom_drugs,True,batch7,-6.238465309143066,0.3590469062328338,1.053174376487732,1.6761301755905151,3.150382280349731,0.8211899399757385,1.0,0.9711086750030518,0.7647058963775635,1.0,1.7402801513671875,0.0,0.1147034987807273,3.1281473636627197,0.5849788188934326,0.1148516461253166,0.4071684181690216,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1142255067825317,-6.238465309143066
VCZBEKBVLNNNSH-UHFFFAOYSA-N,VCZBEKBVLNNNSH,O=S(=O)(NC1CC2CCC1C2)c1ccc(Br)cc1,geom_drugs,True,batch7,-5.019771099090576,0.2736098170280456,3.5160701274871826,3.136701822280884,2.405167818069458,0.8832975029945374,1.0,0.8017104268074036,0.5555555820465088,1.0,1.8404823541641235,0.0,0.0,3.8112552165985103,0.6487612128257751,0.0,0.8586516976356506,1.0,0.2499053329229354,7.0,18.0,2.0,0.0,0.0,0.129916563630104,-5.019771099090576
VDPNORCJOUDKIY-UHFFFAOYSA-N,VDPNORCJOUDKIY,COc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1,geom_drugs,True,batch7,-5.16325569152832,0.2629780173301697,2.316249132156372,3.805997848510742,2.4910292625427246,0.9508243799209596,1.0,0.93301922082901,0.6499999761581421,0.0,2.1748106479644775,0.0,0.0,3.352530717849731,0.4329345226287842,0.0,0.8179498314857483,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.1503217667341232,-5.16325569152832
VDTHHHLGCXKCAO-UHFFFAOYSA-N,VDTHHHLGCXKCAO,CC1CCN(CC(O)CN2c3ccccc3Sc3ccccc32)CC1,geom_drugs,True,batch7,-5.43333625793457,0.2626192569732666,4.521553039550781,5.528822898864746,1.9807647466659544,1.203956961631775,1.0,0.9792460799217224,0.4000000059604645,1.0,1.7257070541381836,0.0,0.0501309223473072,3.042691946029663,0.0,0.1008840277791023,1.0,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.2048085629940033,-5.43333625793457
VDYQXOWWVGGPEY-UHFFFAOYSA-N,VDYQXOWWVGGPEY,CCN1CCN(CC(=O)c2ccc(C)cc2)CC1,geom_drugs,True,batch7,-5.697068214416504,0.3218580782413482,0.4753570258617401,2.0979180335998535,2.9516875743865967,0.9028817415237428,1.0,1.0,0.8333333134651184,1.0,2.017677545547486,0.0,0.1240358054637909,2.9807612895965576,0.7196003198623657,0.1255352646112442,1.0,0.0,0.0,5.0,25.0,3.0,1.0,0.0,0.1691564470529556,-5.697068214416504
VEBFJVDTROUKFH-UHFFFAOYSA-N,VEBFJVDTROUKFH,COC(CNc1cc(=O)oc2ccccc12)OC,geom_drugs,True,batch7,-4.587365627288818,0.3126638829708099,4.037271976470947,4.622102737426758,1.7341524362564087,0.8136774301528931,1.0,0.8754721879959106,0.6111111044883728,1.0,1.8697203397750857,0.0,0.000346813671058,7.305025577545166,0.2251256555318832,0.0468517504632473,0.7874075770378113,0.0,0.0,5.0,19.0,3.0,3.0,0.0070000002160668,0.1940992176532745,-4.587365627288818
VEJRZTHDHINHOB-UHFFFAOYSA-N,VEJRZTHDHINHOB,Cc1ccc(OC(C)C(=O)Nc2ccncc2)cc1,geom_drugs,True,batch7,-5.407192707061768,0.2821440994739532,1.5337162017822266,2.477759838104248,3.3078536987304688,0.8647168278694153,1.0,1.0,0.7368420958518982,1.0,2.080474615097046,0.0,0.0,3.317963123321533,0.0,0.0,0.7337183356285095,0.0,0.0,9.0,22.0,3.0,2.0,0.0,0.1767397969961166,-5.407192707061768
VEWMHKVIJLGQEC-UHFFFAOYSA-N,VEWMHKVIJLGQEC,Cc1nn(C)c(C)c1NC(=O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-6.172111511230469,0.2552985548973083,2.9998085498809814,3.3275625705718994,1.527856469154358,1.0042150020599363,1.0,1.0,0.6666666865348816,0.0,2.1171417236328125,0.0,0.0,3.6386513710021977,0.4251260459423065,0.0,0.9469550251960754,0.0,0.0,13.0,27.0,2.0,1.0,0.0,0.1121008470654487,-6.172111511230469
VFENFLGNSRQELY-UHFFFAOYSA-N,VFENFLGNSRQELY,O=C(O)C1CC(C2CCCCN2)CN2CCCCC12,geom_drugs,True,batch7,-5.411083221435547,0.2896960377693176,3.7021753787994385,4.612034320831299,1.9360584020614624,0.9542652368545532,1.0,0.953302562236786,0.5263158082962036,0.0,2.37882924079895,0.0,0.0608870759606361,3.05114483833313,0.0,0.1224505826830864,0.4402491450309753,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.1454548686742782,-5.411083221435547
VFTDDVBKZSBJSV-UHFFFAOYSA-N,VFTDDVBKZSBJSV,O=C(CSCc1ccc(Cl)cc1)Nc1ccccc1O,geom_drugs,True,batch7,-5.170581340789795,0.2661619782447815,3.3347997665405273,4.04022216796875,1.5299885272979736,0.9364587664604188,1.0,0.8714034557342529,0.6000000238418579,0.0,2.183558940887451,0.0,0.0,2.533060312271118,0.7202619314193726,0.0,1.0,0.0,0.0,2.0,17.0,3.0,1.0,0.0,0.1558444499969482,-5.170581340789795
VFTFJXCHCZRMJW-UHFFFAOYSA-N,VFTFJXCHCZRMJW,CSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2,geom_drugs,True,batch7,-5.450045108795166,0.2005142271518707,4.144732475280762,3.366272449493408,1.4204792976379397,0.9438566565513612,0.7842496037483215,0.424764335155487,0.4285714328289032,1.0,1.773916244506836,0.0,0.0,6.148888111114502,0.331901341676712,0.0,0.3850327432155609,0.0,0.0,6.0,9.0,4.0,2.0,0.0,0.1132471039891243,-5.450045108795166
VFYVXUGWRNWRCS-BUVRLJJBSA-N,VFYVXUGWRNWRCS,Cc1ccc(/C=N/N2C(=O)c3ccccc3NC2c2ccc(C)cc2)cc1,geom_drugs,True,batch7,-5.490896224975586,0.2400742471218109,4.133138656616211,3.264497995376587,1.1042708158493042,1.1961864233016968,1.0,0.8932783007621765,0.5185185074806213,1.0,2.0631136894226074,0.0,0.0,1.5117905139923096,0.6921489834785461,0.0,1.0,0.0,0.0,5.0,16.0,4.0,1.0,0.0,0.1412933617830276,-5.490896224975586
VFZPLSLWRSDHKF-UHFFFAOYSA-N,VFZPLSLWRSDHKF,O=C(CN1CCOCC1)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch7,-5.945394039154053,0.2385773658752441,4.319945812225342,4.521491050720215,0.8126405477523804,0.9223799109458924,0.9073760509490968,0.8199369311332703,0.5714285969734192,1.0,1.8010560274124146,0.0,0.0041594780050218,2.184683322906494,0.0,0.0107645010575652,0.5782234072685242,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.2103346437215805,-5.945394039154053
VGORKQFGGLTDML-UHFFFAOYSA-N,VGORKQFGGLTDML,Brc1ccc2nc(-c3cccs3)c(NCC3CCCO3)n2c1,geom_drugs,True,batch7,-4.18587064743042,0.2204411029815673,4.295746803283691,4.950643539428711,1.4949432611465454,1.0259498357772827,0.9075711965560912,0.6971408128738403,0.5,1.0,2.046305894851685,0.0,0.0,5.919180870056152,0.0,0.0,0.997968316078186,0.0,0.0,3.0,11.0,3.0,0.0,0.0,0.151374414563179,-4.18587064743042
VGSGZCPTLBYEGK-UHFFFAOYSA-N,VGSGZCPTLBYEGK,COc1cc(OC)c(CNC2CCCCCC2)cc1Br,geom_drugs,True,batch7,-4.972119331359863,0.3073663413524627,3.87800669670105,5.08906888961792,2.487403392791748,1.0393692255020142,1.0,1.0,0.5,0.0,2.182089567184448,0.0,0.1213890612125396,2.790826320648194,0.7013148665428162,0.1265777349472046,1.0,0.0,0.0,9.0,24.0,1.0,1.0,0.0,0.1185269057750701,-4.972119331359863
VGXSDMQGVMARBV-UHFFFAOYSA-N,VGXSDMQGVMARBV,C=C(C)C(=O)Nc1cccnc1Oc1ccc(F)cc1,geom_drugs,True,batch7,-5.107511520385742,0.2827441096305847,3.3863396644592285,2.679420709609986,2.887071371078491,0.8635125160217285,1.0,0.918005645275116,0.6499999761581421,1.0,1.971750020980835,0.0,0.0,6.122406482696533,0.5232833623886108,0.0,0.0887077152729034,0.0,0.0,4.0,16.0,2.0,2.0,0.0,0.1249223798513412,-5.107511520385742
VHDNIJJGWWLOIF-UHFFFAOYSA-N,VHDNIJJGWWLOIF,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(C)cc1,geom_drugs,True,batch7,-4.690601348876953,0.2698200047016144,3.538346767425537,3.850489377975464,1.712846279144287,0.8926451802253723,1.0,0.7716982960700989,0.550000011920929,1.0,1.8477823734283447,0.0,0.0,5.115113735198975,0.1524305492639541,0.0,0.8232317566871643,0.0,0.0,7.0,15.0,2.0,1.0,0.0,0.1541969925165176,-4.690601348876953
VHMCWNCNASQJOM-UHFFFAOYSA-N,VHMCWNCNASQJOM,O=C(CCCc1ccccc1)Nc1cccc2c1CCCC2,geom_drugs,True,batch7,-5.4448652267456055,0.2422651797533035,4.1138916015625,5.423064708709717,2.222928285598755,1.049032211303711,1.0,1.0,0.5454545617103577,1.0,1.9539244174957275,0.0,0.0,4.825592517852783,0.2178415209054947,0.0,0.6978062987327576,0.0,0.0,6.0,21.0,2.0,0.0,0.0,0.1516856253147125,-5.4448652267456055
VHMRUQPUGCNBSP-UHFFFAOYSA-N,VHMRUQPUGCNBSP,Cc1cc(C(=O)NC(C)c2ccccc2)c2cc(F)ccc2n1,geom_drugs,True,batch7,-5.311599254608154,0.2547044456005096,3.1552982330322266,4.384672164916992,2.6323764324188232,1.0107814073562622,1.0,1.0,0.5652173757553101,0.0,2.2632129192352295,0.0,0.0,3.840401172637939,0.3245497941970825,0.0,0.1931513100862503,0.0,0.0,6.0,22.0,2.0,0.0,0.0,0.1584463268518448,-5.311599254608154
VHPREQPGRNUUEV-NTUHNPAUSA-N,VHPREQPGRNUUEV,Oc1cccc(/C=N/Nc2ccc(Cl)nn2)c1,geom_drugs,True,batch7,-6.215181827545166,0.3585149943828583,1.7988406419754028,1.4699105024337769,1.9581294059753416,0.7410752773284912,1.0,0.7457547783851624,0.7058823704719543,2.0,1.838518500328064,0.0,0.0,4.557560920715332,0.4386880695819855,0.0,1.0,1.0,0.3316774070262909,5.0,14.0,4.0,1.0,0.1386666595935821,0.1873253285884857,-6.215181827545166
VHSVKVWHYFBIFJ-HKZYLEAXSA-N,VHSVKVWHYFBIFJ,CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2,geom_drugs,True,batch7,-5.2676191329956055,0.2402325123548507,4.639027118682861,3.7636559009552,2.2990827560424805,1.1514265537261963,1.0,0.8227894902229309,0.4615384638309479,1.0,2.0705478191375732,0.0,0.0,3.552914619445801,0.35254967212677,0.0,0.4540269374847412,1.0,0.9355620741844176,5.0,14.0,3.0,3.0,0.0,0.1671419143676757,-5.2676191329956055
VHTMSIJIUKOPDY-UHFFFAOYSA-N,VHTMSIJIUKOPDY,CC(C)(C)C(=O)NC(n1cnccc1=O)C(Cl)(Cl)Cl,geom_drugs,True,batch7,-6.012287139892578,0.2555411458015442,3.0769808292388916,3.4923415184020996,1.3458770513534546,0.939068078994751,1.0,0.7952245473861694,0.6842105388641357,1.0,2.069446325302124,0.0,0.0,2.9612388610839844,0.0,0.0,0.8402866721153259,0.0,0.0,8.0,13.0,4.0,1.0,0.0531999990344047,0.7350709438323975,-6.012287139892578
VICUOWZABAUJIF-UHFFFAOYSA-N,VICUOWZABAUJIF,COc1ccc(N2CCN(c3nccs3)CC2)cc1,geom_drugs,True,batch7,-5.9655046463012695,0.3132797181606293,0.59918212890625,2.3184783458709717,3.0642411708831787,0.8903225660324097,1.0,1.0,0.7894737124443054,1.0,1.8193094730377195,0.0,0.0945529341697692,3.5709474086761475,0.5804888606071472,0.0978621989488601,1.0,0.0,0.0,5.0,23.0,4.0,2.0,0.0,0.1502590477466583,-5.9655046463012695
VIFKPPALNDYUPC-FOWTUZBSSA-N,VIFKPPALNDYUPC,CCOc1ccc(/C=N/Nc2ccccc2)cc1,geom_drugs,True,batch7,-5.284758567810059,0.2979846000671386,0.9265813827514648,2.6322388648986816,2.990069627761841,0.8360430002212524,1.0,0.8454599976539612,0.6666666865348816,1.0,1.8106173276901243,0.0,0.0,2.40561580657959,0.790562093257904,0.0,1.0,0.0,0.0,2.0,16.0,3.0,1.0,0.0,0.1292996108531952,-5.284758567810059
VIFQTFALNSSUCB-UHFFFAOYSA-N,VIFQTFALNSSUCB,O=C(NC1=NCCS1)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-7.02745246887207,0.2646622955799103,2.676233291625977,3.920853853225708,2.5995121002197266,0.9107096791267396,1.0,1.0,0.6842105388641357,1.0,1.954350829124451,0.0,0.0027927916962653,6.568201541900635,0.0,0.0952384918928146,0.4636425971984863,0.0,0.0,9.0,26.0,2.0,0.0,0.0,0.6316854953765869,-7.02745246887207
VJLBBEYQVHCCQR-UHFFFAOYSA-O,VJLBBEYQVHCCQR,CCCCN1/C(=C/c2cccc[n+]2C)Sc2cc(NC(C)=O)ccc21,geom_drugs,True,batch7,-5.856612682342529,0.2400770038366317,3.8742501735687256,4.488252639770508,1.7279107570648191,1.1948100328445437,1.0,1.0,0.5600000023841858,1.0,2.089358329772949,0.0,0.0,9.790793418884276,0.1182574108242988,0.0,0.559551477432251,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1522288024425506,-5.856612682342529
VJRNYQQEIBGDIP-UHFFFAOYSA-N,VJRNYQQEIBGDIP,CCOC(=O)C1=C(C)NC(=S)NC1c1cc(C)sc1C,geom_drugs,True,batch7,-4.481954097747803,0.2103614658117294,4.901258945465088,5.500439643859863,1.6407339572906494,0.9771756529808044,0.8469914197921753,0.6719930768013,0.449999988079071,1.0,1.7494677305221558,0.0,0.0003112038248218,7.336973667144775,0.0,0.044901818037033,0.3375153243541717,0.0,0.0,4.0,13.0,1.0,1.0,0.0,0.167740523815155,-4.481954097747803
VKFQASYJHXAYFU-LICLKQGHSA-N,VKFQASYJHXAYFU,O=C(Cc1ccc(F)cc1)N/N=C/c1ccccn1,geom_drugs,True,batch7,-5.844549179077148,0.3072783648967743,1.6401216983795166,2.869316339492798,2.6676876544952393,0.821419358253479,1.0,0.9698926210403442,0.7368420958518982,1.0,1.976548671722412,0.0,0.0,3.6831793785095215,0.2459276616573333,0.0,0.8432959318161011,0.0,0.0,1.0,17.0,3.0,0.0,0.0,0.2710089087486267,-5.844549179077148
VKLFGURXWYLPLV-UHFFFAOYSA-N,VKLFGURXWYLPLV,CCCCN1CNC(=S)N(CCc2ccccc2)C1,geom_drugs,True,batch7,-6.397739410400391,0.2587292790412903,1.8277801275253296,2.8759918212890625,3.0982449054718018,0.9753978252410888,1.0,1.0,0.7894737124443054,0.0,2.1707069873809814,0.0,0.0,3.37663197517395,0.4075955748558044,0.0,1.0,0.0,0.0,7.0,23.0,3.0,2.0,0.0,0.1523337662220001,-6.397739410400391
VKQBPAJYCHJXTQ-UHFFFAOYSA-N,VKQBPAJYCHJXTQ,CCCc1[nH]c2ccc(C(=O)OC)cc2c1CCC,geom_drugs,True,batch7,-4.793219566345215,0.2770701646804809,3.2787156105041504,4.328647613525391,2.2391061782836914,0.9259068369865416,0.9928296208381652,0.8195165395736694,0.6315789222717285,0.0,2.2585418224334717,0.0,0.022189162671566,1.4713659286499023,0.582073450088501,0.0468358024954795,0.7161070108413696,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1370112299919128,-4.793219566345215
VKQQISHCFPHJIF-UHFFFAOYSA-N,VKQQISHCFPHJIF,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1=NCCS1,geom_drugs,True,batch7,-4.047598361968994,0.2098414748907089,4.508395671844482,4.6326165199279785,1.4759957790374756,0.9552401304244996,0.7909287810325623,0.4985260963439941,0.409090906381607,0.0,2.2053744792938232,0.0,0.0,3.929523229598999,0.4080654084682464,0.0,0.3791619539260864,0.0,0.0,4.0,10.0,3.0,1.0,0.0749000012874603,0.1062088310718536,-4.047598361968994
VKSUKTXYJYINFQ-UHFFFAOYSA-N,VKSUKTXYJYINFQ,Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3F)c2cc1Cl,geom_drugs,True,batch7,-5.629350185394287,0.2559335231781006,3.3984384536743164,3.9184844493865967,1.5979254245758057,1.0803440809249878,1.0,1.0,0.5416666865348816,0.0,2.349116563796997,0.0,0.0105490367859601,5.616133213043213,0.0,0.0907952412962913,1.0,0.0,0.0,9.0,23.0,1.0,1.0,0.0,0.3332502543926239,-5.629350185394287
VLAWLVRLAGICJY-UHFFFAOYSA-N,VLAWLVRLAGICJY,Cc1ccc(C(=O)CCNc2ccc(Cl)cc2)o1,geom_drugs,True,batch7,-5.347599983215332,0.2948959469795227,1.5335345268249512,2.80176043510437,2.99959397315979,0.8412042856216431,1.0,0.9192217588424684,0.7222222089767456,1.0,1.8297226428985596,0.0,0.0,2.4673643112182617,0.0,0.0,0.6049277782440186,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.2113196551799774,-5.347599983215332
VLCUJCHCNVGHIO-UHFFFAOYSA-N,VLCUJCHCNVGHIO,CC1=NN(C(=O)c2c(Br)c(C)nn2C)C(O)(C(F)(F)F)C1,geom_drugs,True,batch7,-4.233642101287842,0.2685941159725189,1.8517895936965945,1.3703445196151731,2.309445858001709,0.909362018108368,1.0,1.0,0.9047619104385376,1.0,2.275408983230591,0.0,0.0105552803725004,3.168142557144165,0.0,0.010557958856225,0.7795878052711487,1.0,0.9954708218574524,11.0,18.0,6.0,1.0,0.178666666150093,0.1494778394699096,-4.233642101287842
VLEUZFDZJKSGMX-ONEGZZNKSA-N,VLEUZFDZJKSGMX,COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1,geom_drugs,True,batch7,-5.531612873077393,0.2554177343845367,3.725739955902099,4.707929611206055,2.4983139038085938,0.8689605593681335,0.9013687372207642,0.8195165395736694,0.5263158082962036,1.0,1.965112805366516,0.0,0.0,3.874687433242798,0.1093683987855911,0.0,0.339108943939209,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.147598311305046,-5.531612873077393
VLEUZFDZJKSGMX-UHFFFAOYSA-N,VLEUZFDZJKSGMX,COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1,geom_drugs,True,batch7,-5.531612873077393,0.2555965781211853,3.725739955902099,4.707929611206055,2.4983139038085938,0.8685877919197083,0.9013687372207642,0.8195165395736694,0.5263158082962036,1.0,1.965112805366516,0.0,0.0,3.874687433242798,0.1093683987855911,0.0,0.339108943939209,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.147598311305046,-5.531612873077393
VLKRXUIPBIBLPR-UHFFFAOYSA-N,VLKRXUIPBIBLPR,O=C(NN=C1CCCCC1)NC1CCCCC1,geom_drugs,True,batch7,-5.88599967956543,0.2881470918655395,3.0651657581329346,1.859692931175232,1.3913933038711548,0.8642007112503052,1.0,0.8017104268074036,0.6470588445663452,2.0,1.9274498224258425,0.0,0.0349923074245452,2.425846576690674,0.7396485209465027,0.0406482852995395,0.8321049809455872,0.0,0.0,8.0,18.0,4.0,1.0,0.0,0.1837594211101532,-5.88599967956543
VLLFXWZDQHOGLC-UHFFFAOYSA-N,VLLFXWZDQHOGLC,c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1,geom_drugs,True,batch7,-2.9779562950134277,0.2451529204845428,5.51602840423584,4.477499008178711,-0.2215428054332733,1.2919856309890747,0.8712965250015259,0.7279486656188965,0.2857142984867096,0.0,2.381089210510254,0.0,0.0607200302183628,3.886211395263672,0.0,0.136611670255661,0.9358966946601868,0.0,0.0,9.0,16.0,2.0,2.0,0.0,0.1184799000620842,-2.9779562950134277
VLOLDCVHFBJWEG-UHFFFAOYSA-O,VLOLDCVHFBJWEG,Cc1ccc(CN2CC[NH+](Cc3ccccc3C(F)(F)F)CC2)cc1,geom_drugs,True,batch7,-5.22886848449707,0.2508631944656372,4.65295934677124,5.236117839813232,1.8982646465301511,1.151139736175537,1.0,1.0,0.4799999892711639,0.0,2.1772851943969727,0.0,0.001397909130901,6.747138977050781,0.1499156355857849,0.0649536326527595,0.5197874903678894,0.0,0.0,6.0,24.0,1.0,0.0,0.0,0.0836561545729637,-5.22886848449707
VLPHOGVNKLAASS-FRKPEAEDSA-N,VLPHOGVNKLAASS,Cc1ccc(/C=N/NC(=O)C2(C)CC2(Br)Br)cc1,geom_drugs,True,batch7,-4.9327287673950195,0.2623582482337951,2.7863101959228516,2.8471405506134033,1.3074777126312256,0.9140071868896484,1.0,0.8454599976539612,0.6666666865348816,1.0,2.0356476306915283,0.0,0.0,4.288984298706055,0.5432102084159851,0.0,0.5801622271537781,0.0,0.0,8.0,15.0,3.0,0.0,0.0,0.1383119523525238,-4.9327287673950195
VLQKEPLNPGYNDJ-UHFFFAOYSA-N,VLQKEPLNPGYNDJ,CN1C2CCC1CC(NC(=O)c1ccc(Cl)cc1)C2,geom_drugs,True,batch7,-6.3389458656311035,0.2851481735706329,0.8052601218223572,2.298085451126098,3.1680173873901367,0.9167598485946656,1.0,1.0,0.7894737124443054,0.0,2.2955944538116455,0.0,0.0303026065230369,5.627645492553711,0.4146141707897186,0.1322374790906906,0.3033352196216583,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1610629260540008,-6.3389458656311035
VLQVVFAEEUTOKO-UHFFFAOYSA-N,VLQVVFAEEUTOKO,CCc1cccc(NC(=O)Cc2cn(C)c3ccccc23)c1,geom_drugs,True,batch7,-4.994653701782227,0.2544098496437073,1.9690871238708496,3.295541763305664,3.023247718811035,1.014308214187622,1.0,1.0,0.6363636255264282,0.0,2.1772172451019287,0.0,0.0,2.7855842113494873,0.0,0.0,0.6202470064163208,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.1394180357456207,-4.994653701782227
VLSSVDMFIBJQGT-UHFFFAOYSA-N,VLSSVDMFIBJQGT,CCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCC1,geom_drugs,True,batch7,-4.875351905822754,0.2352954149246215,4.189999103546143,4.496094703674316,0.964680790901184,0.9761433601379396,0.946696639060974,0.8852009773254395,0.5,1.0,1.8830714225769043,0.0,0.0,7.578958034515381,0.2080518454313278,0.0,0.1911404430866241,0.0,0.0,4.0,17.0,1.0,3.0,0.0,0.2474832236766815,-4.875351905822754
VLZXHIOAOFAPFB-UHFFFAOYSA-N,VLZXHIOAOFAPFB,COc1ccccc1C1=NC(c2ccc(C)cc2)N=C1C,geom_drugs,True,batch7,-5.29409122467041,0.2510682046413421,3.404834985733032,2.6465747356414795,2.4115846157073975,0.9608888626098632,1.0,0.9192217588424684,0.5714285969734192,1.0,2.097872495651245,0.0,0.0,3.55241322517395,0.249252513051033,0.0,0.5498455762863159,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.058746188879013,-5.29409122467041
VMALCGMTSGWLKL-NTEUORMPSA-N,VMALCGMTSGWLKL,COc1ccc(/C(C)=N/NC(=O)C2CC2)cc1,geom_drugs,True,batch7,-4.671846389770508,0.3320967555046081,2.0973615646362305,1.2682290077209473,1.8210699558258057,0.8001720309257507,1.0,0.9711086750030518,0.7647058963775635,0.0,2.3442540168762207,0.0,0.0,4.663922309875488,0.6853628158569336,0.0,0.4016708433628082,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.5029037594795227,-4.671846389770508
VMDUCNBKYMGHMB-UHFFFAOYSA-N,VMDUCNBKYMGHMB,COc1cc(SC)ccc1C(=O)NC1CCCCC1,geom_drugs,True,batch7,-5.7293596267700195,0.2635689377784729,0.486903041601181,1.9980734586715696,3.1973023414611816,0.9479569792747498,1.0,1.0,0.8947368264198303,0.0,2.121436595916748,0.0,0.0,2.843290090560913,0.0,0.0,0.3978384137153625,0.0,0.0,8.0,27.0,3.0,2.0,0.0,0.3988525867462158,-5.7293596267700195
VMFXKDUYPXWSBV-UHFFFAOYSA-N,VMFXKDUYPXWSBV,O=C(NCCO)c1cccc2c1C(=O)c1ccccc1-2,geom_drugs,True,batch7,-4.0637335777282715,0.2484320253133773,4.502704620361328,5.085366249084473,1.367420673370361,0.8469677567481995,0.827453076839447,0.5463443398475647,0.5,1.0,2.0806126594543457,0.0,0.0,3.6805357933044434,0.0,0.0,0.6971223950386047,0.0,0.0,0.0,10.0,4.0,2.0,0.1066666692495346,0.1921753883361816,-4.0637335777282715
VMHBDACXDBASHI-UHFFFAOYSA-N,VMHBDACXDBASHI,CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,geom_drugs,True,batch7,-5.5923752784729,0.282645046710968,2.3070664405822754,1.7801214456558228,2.617342948913574,1.1126594543457031,1.0,1.0,0.6666666865348816,0.0,2.200525283813477,0.0,0.0712523236870765,3.7670469284057617,0.0,0.1544329822063446,0.8893551230430603,0.0,0.0,5.0,19.0,4.0,1.0,0.0,0.1981633156538009,-5.5923752784729
VMNLISQDQZBLRN-UHFFFAOYSA-N,VMNLISQDQZBLRN,O=S(NCc1ccccc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch7,-6.282995223999023,0.2577628791332245,3.2316641807556152,4.2846808433532715,3.187185764312744,0.982365608215332,1.0,1.0,0.6499999761581421,0.0,2.102051019668579,0.0,0.0,5.194847583770752,0.0,0.0,0.5418435335159302,0.0,0.0,6.0,25.0,2.0,0.0,0.0,0.3453893959522247,-6.282995223999023
VMOHHSPJSAUKCP-UHFFFAOYSA-O,VMOHHSPJSAUKCP,CCOc1cc(C[NH+]2CCOCC2)cc(C(C)=O)c1,geom_drugs,True,batch7,-4.05692720413208,0.2884767353534698,3.968127012252808,5.04356575012207,2.1180176734924316,0.9321290254592896,1.0,0.9014156460762024,0.5263158082962036,0.0,2.2888567447662354,0.0,0.0472019799053669,2.01243257522583,0.0491694472730159,0.1343115419149398,1.0,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.1415430456399917,-4.05692720413208
VMTZTRXWSQQMST-CEKJNPHKSA-N,VMTZTRXWSQQMST,CC(/C=C/c1ccccc1F)=N\NC(=O)C(C)C,geom_drugs,True,batch7,-5.162672519683838,0.2959056496620178,3.1152896881103516,4.001492023468018,2.666778087615967,0.8573476672172546,1.0,1.0,0.6666666865348816,0.0,2.337728977203369,0.0,0.0,7.550089359283447,0.1456673592329025,0.0,0.1874812543392181,0.0,0.0,1.0,19.0,1.0,0.0,0.0,0.3560417890548706,-5.162672519683838
VMYKWHMOIDIEIF-UHFFFAOYSA-N,VMYKWHMOIDIEIF,Cc1cc(NC(=O)Nc2cccc(C)c2C)no1,geom_drugs,True,batch7,-5.435631275177002,0.3205829858779907,2.9100441932678223,4.009410381317139,2.7974507808685303,0.8111254572868347,1.0,0.8973469734191895,0.6666666865348816,1.0,1.8832619190216064,0.0,0.0140160163864493,4.530734539031982,0.0,0.0436438024044036,0.4755217134952545,0.0,0.0,4.0,17.0,3.0,0.0,0.0715999975800514,0.1265244930982589,-5.435631275177002
VNNWZCWDOJBXTQ-UHFFFAOYSA-N,VNNWZCWDOJBXTQ,CCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S,geom_drugs,True,batch7,-5.766078948974609,0.305948257446289,1.431421995162964,2.8110339641571045,2.9453275203704834,0.8394265174865723,1.0,1.0,0.8888888955116272,0.0,2.2167537212371826,0.0,0.0,1.7946232557296753,0.665176510810852,0.0,0.5049827694892883,0.0,0.0,8.0,20.0,4.0,1.0,0.0,0.1862995475530624,-5.766078948974609
VNUGJVFCSHGVGK-UHFFFAOYSA-N,VNUGJVFCSHGVGK,CC(C)(C)c1cc(NC(=O)c2c(F)cccc2Cl)n(-c2ccccc2)n1,geom_drugs,True,batch7,-4.633820056915283,0.2401454895734787,4.4287872314453125,5.0062079429626465,1.3284965753555298,1.170236587524414,1.0,0.9232904314994812,0.4615384638309479,1.0,1.867648959159851,0.0,0.0,5.49289608001709,0.3595497012138366,0.0,0.8193850517272949,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.1499204486608505,-4.633820056915283
VNXVYINPQBOPFO-UHFFFAOYSA-N,VNXVYINPQBOPFO,Cc1ccc(SCCN2CCN(C)CCC2=O)cc1,geom_drugs,True,batch7,-6.6012492179870605,0.2866240739822387,0.9194805026054382,1.0603150129318235,2.6286706924438477,0.9680573344230652,1.0,1.0,0.7894737124443054,0.0,2.183077812194824,0.0,0.0594873167574405,4.988254547119141,0.6845689415931702,0.1323204487562179,0.4201324582099914,0.0,0.0,14.0,25.0,2.0,2.0,0.0,0.1800628453493118,-6.6012492179870605
VOAZWWCFRZTFNR-UHFFFAOYSA-N,VOAZWWCFRZTFNR,CC(=O)Nc1nc(C2COc3ccccc3O2)cs1,geom_drugs,True,batch7,-6.860267162322998,0.3038533329963684,2.081432580947876,3.5138256549835205,2.783099412918091,0.8266666531562805,1.0,0.9929835200309752,0.7368420958518982,1.0,1.7634745836257937,0.0,0.0,7.676224708557129,0.0592525973916053,0.0,0.4477911591529846,0.0,0.0,3.0,18.0,3.0,2.0,0.0044999998062849,0.1838317960500717,-6.860267162322998
VOBBWAOJYJRHSF-UHFFFAOYSA-N,VOBBWAOJYJRHSF,COc1ccc(C(=O)NCc2ccccc2)cc1Br,geom_drugs,True,batch7,-5.242397785186768,0.2597026228904724,3.6573500633239746,4.704504489898682,2.524981737136841,0.8933046460151672,0.9605504274368286,0.8487329483032227,0.5789473652839661,1.0,1.9853746891021729,0.0,0.0,4.55400276184082,0.3343063592910766,0.0,0.7618420124053955,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.1123842895030975,-5.242397785186768
VOEPZRJQAQFRPF-UHFFFAOYSA-N,VOEPZRJQAQFRPF,Cc1ccccc1S(=O)(=O)NCc1cccnc1,geom_drugs,True,batch7,-5.266219139099121,0.3129714429378509,1.0931440591812134,2.6702966690063477,2.854006290435791,0.8280429840087891,1.0,1.0,0.8333333134651184,0.0,2.280215263366699,0.0,0.0,1.5258516073226929,0.501099169254303,0.0,1.0,0.0,0.0,5.0,21.0,3.0,0.0,0.0,0.2060521990060806,-5.266219139099121
VOOXYDHHAXCARM-UHFFFAOYSA-O,VOOXYDHHAXCARM,O=C(NCCN1CC[NH2+]CC1)c1ccccn1,geom_drugs,True,batch7,-6.080854415893555,0.3462753891944885,1.1178007125854492,1.646475076675415,3.063298225402832,0.8112974762916565,1.0,1.0,0.8823529481887817,0.0,2.18163800239563,0.0,0.0491543300449848,5.319686412811279,0.4690969884395599,0.1511439085006714,0.496242880821228,0.0,0.0,7.0,21.0,4.0,2.0,0.0245333332568407,0.1442839503288269,-6.080854415893555
VORNVFBTYKBDHT-UHFFFAOYSA-N,VORNVFBTYKBDHT,NC(=O)c1ccccc1NC(=O)c1ccccc1Cl,geom_drugs,True,batch7,-6.6664228439331055,0.2902701199054718,3.2829513549804688,3.721946239471435,1.5440921783447266,0.8317419290542603,0.9985366463661194,0.85518878698349,0.6315789222717285,2.0,1.8273191452026367,0.0,0.0,3.7893762588500977,0.2985333800315857,0.0,0.8066449165344238,0.0,0.0,5.0,14.0,2.0,2.0,0.101583331823349,0.1817020922899246,-6.6664228439331055
VOTJGWSQELUWHD-UHFFFAOYSA-N,VOTJGWSQELUWHD,CCCCOC(=O)c1cc(=O)[nH]c2ccccc12,geom_drugs,True,batch7,-4.172718048095703,0.3088921904563904,3.960010290145874,2.9473612308502197,1.3137683868408203,0.8125591278076172,0.887584388256073,0.7757669687271118,0.5,0.0,2.393209218978882,0.0,0.0304804388433694,1.905955195426941,0.7017564177513123,0.0463269166648387,0.4183871150016784,0.0,0.0,7.0,17.0,2.0,2.0,0.0,0.1188558191061019,-4.172718048095703
VOVHUQIKTIZQTH-UHFFFAOYSA-N,VOVHUQIKTIZQTH,COc1ccc(Cl)cc1C(=O)NCCN(C)C,geom_drugs,True,batch7,-6.073128700256348,0.3573951423168182,0.2793342471122741,1.797710657119751,3.3071951866149902,0.8409462571144104,1.0,1.0,0.9411764740943908,0.0,2.329437494277954,0.0,0.116327166557312,3.5597238540649414,0.4496601819992065,0.1201519146561622,1.0,0.0,0.0,7.0,26.0,4.0,3.0,0.0,0.1570903211832046,-6.073128700256348
VOXVNRCZYRFDLV-UHFFFAOYSA-O,VOXVNRCZYRFDLV,CC(C[NH+]1CCCCC1)OC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch7,-6.319861888885498,0.2885302901268005,1.2975045442581177,2.9563772678375244,2.5369527339935303,1.005017876625061,1.0,1.0,0.800000011920929,0.0,2.1762208938598633,0.0,0.0740171074867248,3.337217092514038,0.4849069714546203,0.0743663385510444,0.9244142770767212,0.0,0.0,3.0,23.0,3.0,1.0,0.0,0.1274637281894683,-6.319861888885498
VOZAYOQNVJDYHX-UHFFFAOYSA-N,VOZAYOQNVJDYHX,O=C(NCc1ccc(F)cc1)Nc1cccc(Cl)c1,geom_drugs,True,batch7,-5.584017276763916,0.3114739954471588,1.898436903953552,3.47459077835083,2.593965530395508,0.8455914258956909,1.0,0.9698926210403442,0.7368420958518982,0.0,2.169377326965332,0.0,0.0202721934765577,3.5880801677703857,0.0,0.0421000495553016,0.6662189960479736,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1826071590185165,-5.584017276763916
VPRPANWSSJGICN-UHFFFAOYSA-N,VPRPANWSSJGICN,CC1CCCC(C)N1CC(O)Cn1c2ccccc2c2ccccc21,geom_drugs,True,batch7,-5.621786594390869,0.2639805674552917,3.686171770095825,4.819205284118652,2.648435592651367,1.198967695236206,1.0,1.0,0.4799999892711639,0.0,2.1756770610809326,0.0,0.0309146735817194,2.010308027267456,0.0,0.0880777463316917,1.0,0.0,0.0,13.0,29.0,2.0,2.0,0.0,0.1569106578826904,-5.621786594390869
VPRXIONYWNSYLU-UHFFFAOYSA-O,VPRXIONYWNSYLU,Cc1ccc(OCCCC[NH+]2CCC(C)CC2)cc1,geom_drugs,True,batch7,-3.3150627613067627,0.2685554325580597,2.0823099613189697,3.0217881202697754,2.868764877319336,1.006595015525818,1.0,1.0,0.6842105388641357,0.0,2.31894588470459,0.0,0.0299539510160684,4.947834491729736,0.298801064491272,0.1285784840583801,1.0,0.0,0.0,7.0,25.0,2.0,2.0,0.0,0.1328392177820205,-3.3150627613067627
VPTFRSXQBGEOBK-UHFFFAOYSA-N,VPTFRSXQBGEOBK,Cc1ccc(CC(=O)NCCN2CCCCC2)cc1,geom_drugs,True,batch7,-5.693661689758301,0.2866606712341308,2.4043209552764893,3.1548855304718018,1.8266940116882324,0.9588817358016968,1.0,1.0,0.6842105388641357,1.0,1.9208738803863523,0.0,0.0782919004559516,4.127021789550781,0.5371577739715576,0.0970558375120163,0.9930751323699952,0.0,0.0,9.0,21.0,3.0,1.0,0.0,0.1416364163160324,-5.693661689758301
VQANFMDKCKJBFN-UHFFFAOYSA-N,VQANFMDKCKJBFN,O=c1[nH]nc(Cc2ncc(C(F)(F)F)cc2Cl)c2ccccc12,geom_drugs,True,batch7,-6.260351657867432,0.2605944275856018,1.2839065790176392,1.324132204055786,2.718404531478882,0.931326150894165,1.0,1.0,0.739130437374115,1.0,1.738229274749756,0.0,0.0070074442774057,4.467411994934082,0.3302814364433288,0.0104704415425658,0.7317512035369873,0.0,0.0,3.0,18.0,3.0,0.0,0.0,0.1408108323812484,-6.260351657867432
VQDMJWVOZWUBSW-UHFFFAOYSA-N,VQDMJWVOZWUBSW,CC(=O)Nc1ccccc1C(=O)N1CC(C)OC(C)C1,geom_drugs,True,batch7,-4.790297031402588,0.2657436728477478,4.147710800170898,5.202157974243164,1.891584634780884,0.9382078647613524,1.0,0.9014156460762024,0.5,0.0,2.3453824520111084,0.0,0.0,5.071885585784912,0.1832475513219833,0.0,0.5217535495758057,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.150161325931549,-4.790297031402588
VQDQCSYZVXCRLP-UHFFFAOYSA-N,VQDQCSYZVXCRLP,COc1ccc(NC(=O)c2c(Cl)cnn2C)c(C)c1,geom_drugs,True,batch7,-5.604676723480225,0.2844753563404083,2.4387712478637695,2.920953273773194,1.5582451820373535,0.8601003289222717,1.0,0.9970521926879884,0.6842105388641357,1.0,1.7940250635147097,0.0,0.0,3.973810195922851,0.3962606191635132,0.0,0.1718863695859909,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.1552373617887497,-5.604676723480225
VQFKIRJITLXYLW-UHFFFAOYSA-N,VQFKIRJITLXYLW,O=C(Nc1ccccc1C(F)(F)F)c1ccc2nccnc2c1,geom_drugs,True,batch7,-5.70482063293457,0.2640519440174103,3.920926809310913,5.127708435058594,2.7767515182495117,0.9075555801391602,0.998416543006897,0.7935730814933777,0.52173912525177,1.0,1.8219099044799805,0.0,1.2622146641660947e-05,8.152704238891602,0.0,0.0116250850260257,0.4586418569087982,0.0,0.0,5.0,14.0,3.0,0.0,0.0,0.1908203065395355,-5.70482063293457
VQLPLYSROCPWFF-ROUUACIJSA-O,VQLPLYSROCPWFF,CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1[NH+]1CCCC1,geom_drugs,True,batch7,-5.842206001281738,0.2578901052474975,0.3531334698200226,1.492795705795288,3.1225345134735107,1.2138208150863647,1.0,1.0,0.75,0.0,2.2549805641174316,0.0,0.0174308568239212,5.075756072998047,0.1061741635203361,0.0840157493948936,0.243827685713768,0.0,0.0,14.0,35.0,3.0,2.0,0.0,0.4252666234970093,-5.842206001281738
VQMRLAJDOCNGFY-UHFFFAOYSA-N,VQMRLAJDOCNGFY,CC(=O)Nc1ccc(SCc2csc(C)n2)cc1,geom_drugs,True,batch7,-5.7548112869262695,0.2795831561088562,0.4254955649375915,1.8559389114379885,3.3832836151123047,0.8699928522109985,1.0,0.9192217588424684,0.7222222089767456,1.0,1.8103865385055544,0.0,0.0,6.687252044677734,0.0326920896768569,0.0,0.7281068563461304,0.0,0.0,2.0,17.0,2.0,0.0,0.0,0.1378521621227264,-5.7548112869262695
VQNWAVUXHMIYNU-UHFFFAOYSA-N,VQNWAVUXHMIYNU,O=[N+]([O-])C(=C1SCCS1)C(=C(Cl)Cl)N1CCCCC1,geom_drugs,True,batch7,-3.2620513439178467,0.1958381235599517,4.639949798583984,3.720380306243897,0.7738339900970459,0.9596559405326844,0.6477010846138,0.47258260846138,0.3684210479259491,0.0,2.433290719985962,0.0,0.050275444984436,3.6343255043029785,0.5643438696861267,0.0527032129466533,0.3017587661743164,0.0,0.0,2.0,8.0,0.0,1.0,0.0,0.182267740368843,-3.2620513439178467
VQRXWVSTJJAXRS-UHFFFAOYSA-O,VQRXWVSTJJAXRS,O=C(CC[NH+]1CCCCCC1)Nc1ccccc1F,geom_drugs,True,batch7,-6.345973014831543,0.319589227437973,1.958184838294983,1.3225955963134766,2.6074039936065674,0.923612892627716,1.0,1.0,0.7894737124443054,0.0,2.2594361305236816,0.0,0.1112801656126976,2.2054877281188965,0.8255171775817871,0.142496109008789,1.0,1.0,0.3044874668121338,10.0,21.0,3.0,2.0,0.0,0.1536825895309448,-6.345973014831543
VQTSIJUWCBXFHZ-UKTHLTGXSA-N,VQTSIJUWCBXFHZ,N#C/C(=C\c1ccc[nH]1)S(=O)(=O)c1ccccc1,geom_drugs,True,batch7,-7.808391094207764,0.3299541473388672,0.6251785159111023,2.294520854949951,3.2458126544952393,0.7896201014518738,1.0,1.0,0.9444444179534912,1.0,1.9485359191894531,0.0,0.0,1.2251944541931152,0.7162600755691528,0.0,1.0,0.0,0.0,6.0,18.0,4.0,0.0,0.2286666631698608,0.1764051020145416,-7.808391094207764
VQUIIXAHUNFXAE-VQHVLOKHSA-N,VQUIIXAHUNFXAE,O=C(/C=C/c1ccc(Br)o1)NCc1ccccc1,geom_drugs,True,batch7,-5.353735446929932,0.3069954514503479,2.052490234375,3.673117160797119,2.390467882156372,0.8376774191856384,1.0,0.9711086750030518,0.6666666865348816,0.0,2.358113050460815,0.0,0.0,2.7822601795196533,0.6585904359817505,0.0,0.6919930577278137,0.0,0.0,3.0,19.0,2.0,2.0,0.0,0.164844661951065,-5.353735446929932
VRXPJXZDBZKKFD-UHFFFAOYSA-N,VRXPJXZDBZKKFD,COc1ccc(S(=O)(=O)Nc2c(F)cccc2F)cc1,geom_drugs,True,batch7,-4.815993309020996,0.2986996471881866,3.200767755508423,3.614015579223633,1.302027702331543,0.8521290421485901,1.0,0.795209527015686,0.699999988079071,0.0,2.110109806060791,0.0,0.0,4.400991916656494,0.2909435033798218,0.0,0.4001684784889221,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.2715566754341125,-4.815993309020996
VRXSFHGDPQHWSQ-UHFFFAOYSA-N,VRXSFHGDPQHWSQ,CCOC(=O)c1c(-c2ccccc2)n(C)c2ccc(O)cc12,geom_drugs,True,batch7,-3.692500114440918,0.1971414685249328,5.352010250091553,5.368997573852539,0.5993680357933044,0.9733620285987854,0.7375104427337646,0.59416264295578,0.409090906381607,0.0,2.1645030975341797,0.0,0.0082973539829254,5.816794395446777,0.4124476313591003,0.0459631532430648,0.8326461911201477,0.0,0.0,0.0,10.0,2.0,2.0,0.0,0.1420007199048996,-3.692500114440918
VSBHRRMYCDQLJF-ZDNYCOCVSA-N,VSBHRRMYCDQLJF,CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,geom_drugs,True,batch7,-6.249052047729492,0.2500274777412414,2.857801914215088,3.7589573860168457,1.92671537399292,1.2325735092163086,1.0,1.0,0.6800000071525574,0.0,2.242391347885132,0.0,0.0,4.006800174713135,0.4175025522708893,0.0,0.4322380721569061,0.0,0.0,11.0,36.0,1.0,1.0,0.0060555557720363,0.1190630793571472,-6.249052047729492
VSBHSHACXLQYJY-UHFFFAOYSA-N,VSBHSHACXLQYJY,O=C(CCCc1ccccc1)NCCc1ccccc1,geom_drugs,True,batch7,-3.6791203022003174,0.2591423392295837,1.9805195331573489,3.5024685859680176,2.3519372940063477,0.9726164937019348,1.0,1.0,0.699999988079071,0.0,2.2743172645568848,0.0,0.0,3.206803321838379,0.0,0.0,0.6576923727989197,0.0,0.0,5.0,26.0,2.0,1.0,0.0,0.3103413581848144,-3.6791203022003174
VSDKHYZTXWPBEZ-UHFFFAOYSA-N,VSDKHYZTXWPBEZ,CN1CCN(C(=S)C(=O)NCc2ccccc2)CC1,geom_drugs,True,batch7,-5.798625946044922,0.3140494525432586,0.2781635820865631,1.9150017499923704,3.40206527709961,0.9309820532798768,1.0,1.0,0.8947368264198303,0.0,2.3071212768554688,0.0,0.1033773869276046,4.2292609214782715,0.7211042642593384,0.1347243338823318,0.3726449608802795,0.0,0.0,5.0,22.0,4.0,3.0,0.0,0.1197976544499397,-5.798625946044922
VSHNRASUUBQGMG-UHFFFAOYSA-N,VSHNRASUUBQGMG,CCNC(=O)Oc1ccc(-c2csnn2)cc1,geom_drugs,True,batch7,-4.492990970611572,0.3633270263671875,1.1599538326263428,2.596967935562134,3.0212056636810303,0.7625806331634521,1.0,0.8932783007621765,0.8235294222831726,1.0,1.9624946117401123,0.0,0.0270480327308177,1.7496142387390137,0.6468120813369751,0.045764971524477,0.4030158221721649,0.0,0.0,6.0,16.0,4.0,2.0,0.0548000000417232,0.1841101795434951,-4.492990970611572
VSKICAQVTKOVTO-BQYQJAHWSA-N,VSKICAQVTKOVTO,CC(=O)Nc1cccc(C(=O)/C=C/c2cccs2)c1,geom_drugs,True,batch7,-5.971542835235596,0.2809473872184753,0.8155670166015625,1.5867863893508911,3.4002346992492676,0.8671541213989258,1.0,0.9929835200309752,0.6842105388641357,1.0,1.9767874479293823,0.0,0.0,5.151620864868164,0.72072434425354,0.0,0.4314540028572082,0.0,0.0,2.0,18.0,1.0,1.0,0.0,0.1436715275049209,-5.971542835235596
VSMKZISBNNCEER-UHFFFAOYSA-N,VSMKZISBNNCEER,Cc1ccc(NC(=O)Nc2cnccn2)cc1C,geom_drugs,True,batch7,-5.911346435546875,0.3172096014022827,3.108159303665161,4.128056526184082,2.698467254638672,0.8000860214233398,1.0,0.8973469734191895,0.6111111044883728,2.0,1.9303516149520872,0.0,0.0112222544848918,4.834517955780029,0.0,0.0437704138457775,0.1204150766134262,0.0,0.0,6.0,18.0,2.0,1.0,0.0460666678845882,0.2007080614566803,-5.911346435546875
VSNKBMAJQXMTMJ-UHFFFAOYSA-N,VSNKBMAJQXMTMJ,CC(Sc1ccc(Cl)cc1)C(=O)NCC1CCCO1,geom_drugs,True,batch7,-5.728135585784912,0.2627076208591461,0.7651758790016174,2.081697940826416,3.3336246013641357,0.952172040939331,1.0,0.9929835200309752,0.7894737124443054,0.0,2.1404383182525635,0.0,0.0,2.86584210395813,0.0,0.0,0.872560977935791,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.1811227202415466,-5.728135585784912
VSQBBKPNQCOXEI-UHFFFAOYSA-N,VSQBBKPNQCOXEI,CN1CCN(Cc2cn(C)nc2-c2ccccc2F)CC1c1ccccc1,geom_drugs,True,batch7,-4.943117618560791,0.2728333473205566,3.2894937992095947,3.887782096862793,1.6574896574020386,1.237849473953247,1.0,1.0,0.5185185074806213,0.0,2.275318145751953,0.0,0.0506881549954414,4.2754597663879395,0.0,0.1353674232959747,0.736650824546814,0.0,0.0,8.0,28.0,2.0,1.0,0.0,0.131348580121994,-4.943117618560791
VSVHCBANUIPFNQ-UHFFFAOYSA-N,VSVHCBANUIPFNQ,Cc1ccc(C)c(NC(=O)NCc2ccccn2)c1,geom_drugs,True,batch7,-5.557957649230957,0.2863941490650177,2.5533454418182373,3.8545689582824703,2.390397310256958,0.8743512630462646,1.0,0.8973469734191895,0.6315789222717285,1.0,1.9951720237731936,0.0,0.0196529850363731,3.8224143981933594,0.0,0.0433031916618347,0.7498304843902588,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1845582723617553,-5.557957649230957
VTSLUUJUPZFKPH-UHFFFAOYSA-N,VTSLUUJUPZFKPH,Cc1ccc(CC2S/C(=N/c3ccccn3)NC2=O)cc1,geom_drugs,True,batch7,-7.073204040527344,0.2551753222942352,2.896378517150879,1.9961528778076172,2.6537954807281494,0.940645158290863,1.0,1.0,0.6666666865348816,1.0,1.851361393928528,0.0,0.0,2.2542572021484375,0.5456176400184631,0.0,1.0,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1540055274963379,-7.073204040527344
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VVKJMSMGFQPNRS-UHFFFAOYSA-N,VVKJMSMGFQPNRS,CCc1cc(=O)[nH]c(SCCc2ccccc2)n1,geom_drugs,True,batch7,-5.266829490661621,0.2848004698753357,2.6103715896606445,3.19320011138916,1.659551024436951,0.8594695329666138,1.0,0.8973469734191895,0.6666666865348816,1.0,1.877657413482666,0.0,0.0,5.332276821136475,0.4440914690494537,0.0,0.7583034038543701,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.0884535163640976,-5.266829490661621
VVPGDYGBBPJWFP-UHFFFAOYSA-N,VVPGDYGBBPJWFP,CC(=O)c1cccc(NC(=O)Oc2ccccc2)c1,geom_drugs,True,batch7,-3.9734253883361816,0.3206316232681274,2.4978621006011963,3.538832902908325,2.2750349044799805,0.831340491771698,1.0,0.9192217588424684,0.6842105388641357,0.0,2.3249764442443848,0.0,0.0216548424214124,2.772451162338257,0.0,0.0453348420560359,0.7242676019668579,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.2498096823692321,-3.9734253883361816
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VWITXTZJFIPZQI-UHFFFAOYSA-N,VWITXTZJFIPZQI,Cc1ccc(NC(=S)N2CCCC(c3nc4ccc(C)cc4[nH]3)C2)c(C)c1,geom_drugs,True,batch7,-5.6575727462768555,0.2400074899196624,4.738694190979004,5.076066017150879,3.235495090484619,1.2772185802459717,1.0,0.94516521692276,0.4444444477558136,1.0,2.071398973464966,0.0,0.0,7.935708522796631,0.0,0.0,0.494790256023407,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1023402139544487,-5.6575727462768555
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VWOFBJCYOXUHRT-UHFFFAOYSA-N,VWOFBJCYOXUHRT,CNC(=O)C1=NCCCc2cc(OC)c(OC)cc21,geom_drugs,True,batch7,-5.638338565826416,0.2875967621803283,3.360428810119629,4.405079364776611,2.197662115097046,0.8774193525314331,1.0,0.9711086750030518,0.6315789222717285,0.0,2.1176161766052246,0.0,0.003184073138982,6.4719038009643555,0.2885852754116058,0.0925405621528625,0.4571793377399444,0.0,0.0,8.0,19.0,2.0,3.0,0.0,0.1594257354736328,-5.638338565826416
VWSIERCXHTVBMY-UHFFFAOYSA-N,VWSIERCXHTVBMY,CC1=Nn2c(nc(-c3ccccc3)c2-c2ccccc2)NC(=O)C1Br,geom_drugs,True,batch7,-4.80124568939209,0.2046450823545456,4.720605850219727,3.8833279609680176,1.2216078042984009,1.0942509174346924,0.8550686836242676,0.7935730814933777,0.4000000059604645,1.0,1.9911675453186035,0.0,0.0,6.961484909057617,0.4324474930763244,0.0,0.1561577767133712,0.0,0.0,3.0,14.0,1.0,0.0,0.0,0.1512762308120727,-4.80124568939209
VWTJRPLEQWARJI-UHFFFAOYSA-N,VWTJRPLEQWARJI,Cc1cc(C)c2nc(Cl)c(C3NC(=O)c4ccccc4N3)cc2c1,geom_drugs,True,batch7,-6.148519992828369,0.2523004114627838,3.613976240158081,2.9893155097961426,2.35985803604126,1.0482580661773682,1.0,0.9548940062522888,0.5833333134651184,0.0,2.1498734951019287,0.0,0.0,0.5764878392219543,0.9457309246063232,0.0,1.0,1.0,0.8617377281188965,5.0,15.0,3.0,2.0,0.0,0.1945460587739944,-6.148519992828369
VWVQBACYOZNMCW-UHFFFAOYSA-N,VWVQBACYOZNMCW,O=C(COc1ccc(Br)cc1)N1CCNC1=O,geom_drugs,True,batch7,-6.716527462005615,0.3579410016536712,1.06266188621521,2.5577964782714844,2.820530891418457,0.7726451754570007,1.0,1.0,0.9411764740943908,1.0,1.8874582052230835,0.0,0.0329216420650482,2.0361764430999756,0.3568794429302215,0.0461894534528255,0.4014451205730438,1.0,0.478881686925888,5.0,21.0,5.0,2.0,0.0,0.168084055185318,-6.716527462005615
VWVQOGTZHZAFNO-UHFFFAOYSA-N,VWVQOGTZHZAFNO,Cc1cc(Cl)nc(Cl)c1C(=O)NCc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.3705596923828125,0.2659071981906891,1.658191204071045,2.9906890392303467,2.2344987392425537,0.9375197291374208,1.0,1.0,0.800000011920929,0.0,2.2471320629119873,0.0,0.0,2.858912944793701,0.0,0.0,0.3259681463241577,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.2100946754217147,-5.3705596923828125
VWVWQJURZYZUEM-LCYFTJDESA-N,VWVWQJURZYZUEM,O=C1NC(=Nc2ccccc2)S/C1=C\c1cccnc1,geom_drugs,True,batch7,-6.219379901885986,0.2917331755161285,0.3404763340950012,1.4307843446731567,3.108831882476806,0.8655483722686768,1.0,0.9151530861854552,0.800000011920929,0.0,2.138873815536499,0.0,0.0,2.9180634021759033,0.0,0.0,0.3424672186374664,1.0,0.8320545554161072,5.0,15.0,4.0,1.0,0.0,0.2265093773603439,-6.219379901885986
VWVWQJURZYZUEM-UKTHLTGXSA-N,VWVWQJURZYZUEM,O=C1NC(=Nc2ccccc2)S/C1=C/c1cccnc1,geom_drugs,True,batch7,-6.257068157196045,0.2823719978332519,0.6926206350326538,1.5849946737289429,2.9415271282196045,0.8642580509185791,1.0,0.8413913249969482,0.699999988079071,1.0,2.040194034576416,0.0,0.0,1.3837562799453735,0.6055406332015991,0.0,1.0,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1298592239618301,-6.257068157196045
VXCKNVBXPCASKQ-UHFFFAOYSA-N,VXCKNVBXPCASKQ,O=[N+]([O-])c1ccccc1CNc1ccc(F)c(Cl)c1,geom_drugs,True,batch7,-5.862764835357666,0.3085951507091522,2.9598631858825684,1.7892494201660156,1.5400053262710571,0.8194408416748047,1.0,1.0,0.6842105388641357,1.0,1.8235275745391848,0.0,0.0,4.3509979248046875,0.8572079539299011,0.0,0.7374763488769531,1.0,0.2936973869800567,8.0,17.0,1.0,1.0,0.0,0.168717473745346,-5.862764835357666
VXIWAJARNWASOA-UHFFFAOYSA-N,VXIWAJARNWASOA,OC(COc1ccccc1)CN1CCOCC1,geom_drugs,True,batch7,-5.6049089431762695,0.3609468638896942,2.1776840686798096,1.5278240442276,2.5693929195404053,0.8226236701011658,1.0,1.0,0.7647058963775635,1.0,1.9374253749847412,0.0,0.1210294663906097,3.651637077331543,0.798514187335968,0.127361312508583,0.618601381778717,1.0,0.571627140045166,11.0,22.0,3.0,3.0,0.0,0.0790880471467971,-5.6049089431762695
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VXRONVNIWVPYLE-DUXPYHPUSA-N,VXRONVNIWVPYLE,O=C1CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CCN1,geom_drugs,True,batch7,-6.255153656005859,0.2756930291652679,2.0844433307647705,3.5549705028533936,2.2886853218078613,0.8784803152084351,1.0,1.0,0.7894737124443054,1.0,2.0647876262664795,0.0,0.0,2.4346745014190674,0.0,0.0,0.8415074944496155,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.1763534694910049,-6.255153656005859
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WCYNFXFNXQVLND-UHFFFAOYSA-N,WCYNFXFNXQVLND,COc1cccc(NC(=O)Nc2cc(C)ccc2F)c1,geom_drugs,True,batch7,-5.573542594909668,0.2950316965579986,2.160866022109986,3.1145172119140625,2.924483060836792,0.8794838786125183,1.0,0.9439491033554076,0.699999988079071,0.0,2.212437868118286,0.0,0.0217334646731615,3.0737972259521484,0.0,0.043640349060297,0.7129815816879272,0.0,0.0,1.0,16.0,3.0,1.0,0.0,0.1419956386089325,-5.573542594909668
WCYRKNHNKLUIHW-UHFFFAOYSA-N,WCYRKNHNKLUIHW,CC(C)c1ccc(C2NC(C(=O)O)CS2)cc1,geom_drugs,True,batch7,-6.097589015960693,0.2989486455917358,2.4639902114868164,2.3801429271698,2.533764362335205,0.8344659209251404,1.0,1.0,0.7058823704719543,1.0,1.8512171506881712,0.0,0.0,4.827985763549805,0.1406372934579849,0.0,0.304660826921463,0.0,0.0,3.0,21.0,1.0,1.0,0.0,0.1613383740186691,-6.097589015960693
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WDAZPZGZSHLBCF-UHFFFAOYSA-N,WDAZPZGZSHLBCF,CCc1cc(C(=O)c2ccc(OC)cc2)c(N)s1,geom_drugs,True,batch7,-5.646225452423096,0.2916824519634247,2.9433839321136475,4.020923614501953,2.466970205307007,0.846767008304596,1.0,1.0,0.7222222089767456,1.0,2.0291919708251953,0.0,0.0,3.849785566329956,0.4061154425144195,0.0,1.0,1.0,0.2617445588111877,6.0,19.0,2.0,2.0,0.0,0.2024682760238647,-5.646225452423096
WDELSMGUZMXJPD-UHFFFAOYSA-N,WDELSMGUZMXJPD,COCCCNC(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch7,-4.840975761413574,0.370317280292511,1.1024292707443235,1.22331440448761,3.021907091140747,0.7641863822937012,1.0,0.873039960861206,0.7647058963775635,0.0,2.2802469730377197,0.0,0.0232231691479682,1.6356496810913086,0.6233684420585632,0.0428175665438175,1.0,0.0,0.0,5.0,17.0,3.0,3.0,0.0,0.1836673468351364,-4.840975761413574
WDKJXOQQWWJDDR-UHFFFAOYSA-O,WDKJXOQQWWJDDR,Cc1ccc([NH2+]C2=NCC(=O)N2Cc2cccs2)cc1C,geom_drugs,True,batch7,-4.862107276916504,0.2756054699420929,3.1881415843963623,2.663001298904419,1.8919570446014404,0.9774336814880372,1.0,0.8973469734191895,0.523809552192688,0.0,2.2356297969818115,0.0,0.0381522215902805,4.116555213928223,0.609017550945282,0.0470684207975864,0.3189341425895691,1.0,0.7867600917816162,8.0,18.0,2.0,0.0,0.0,0.1397721320390701,-4.862107276916504
WDOKVNKQPCKKSS-UHFFFAOYSA-N,WDOKVNKQPCKKSS,CC1(C)OC(=O)C(=CNc2ccc(F)cc2)C(=O)O1,geom_drugs,True,batch7,-6.707000255584717,0.3432033956050873,1.7950431108474731,3.0311996936798096,2.6621828079223633,0.8009749054908752,1.0,0.8714034557342529,0.7368420958518982,0.0,2.487452507019043,0.0,0.0259824469685554,1.6426070928573608,0.3288916051387787,0.0476455576717853,0.519621729850769,0.0,0.0,4.0,17.0,5.0,3.0,0.0771666690707206,0.136033833026886,-6.707000255584717
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WDRNIVPMXIQTFS-UHFFFAOYSA-N,WDRNIVPMXIQTFS,COc1cc2c(cc1OC)C(c1cccc(Cl)c1)CC(=O)N2,geom_drugs,True,batch7,-5.82287073135376,0.2470857501029968,3.948411226272583,5.03484582901001,2.1465141773223877,0.9876989126205444,1.0,0.8714034557342529,0.5454545617103577,1.0,1.8654706478118896,0.0,0.0,4.7967329025268555,0.5683272480964661,0.0,0.7609106302261353,0.0,0.0,8.0,17.0,3.0,3.0,0.0,0.155271902680397,-5.82287073135376
WDTPYUPMJGKEMJ-UHFFFAOYSA-N,WDTPYUPMJGKEMJ,Cc1ccc(O)c(C(=O)CC(=O)c2cccc(F)c2)c1,geom_drugs,True,batch7,-5.741001129150391,0.2932340502738952,0.4522927403450012,1.6292414665222168,3.3026816844940186,0.8625376224517822,1.0,1.0,0.800000011920929,0.0,2.239063262939453,0.0,0.0,3.705901622772217,0.4358245134353637,0.0,1.0,0.0,0.0,1.0,20.0,3.0,1.0,0.0,0.2004670202732086,-5.741001129150391
WDWPJICBOKQJCK-UHFFFAOYSA-N,WDWPJICBOKQJCK,CCCC(C)NC(=O)c1c2c(nc3ccccc13)CCC2,geom_drugs,True,batch7,-4.301994800567627,0.256108820438385,4.320521354675293,4.323979377746582,0.9734165668487548,0.996215045452118,1.0,1.0,0.523809552192688,0.0,2.1935136318206787,0.0,0.0,3.929816961288452,0.3773842751979828,0.0,0.423999011516571,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.1306395083665847,-4.301994800567627
WDZKNJVRGYFBSK-UHFFFAOYSA-N,WDZKNJVRGYFBSK,CCNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)o1,geom_drugs,True,batch7,-6.624732971191406,0.2532294690608978,2.816866874694824,1.604881763458252,1.5125296115875244,0.9495913982391356,1.0,1.0,0.699999988079071,1.0,1.9242480993270872,0.0,0.0,4.876114368438721,0.8825764060020447,0.0,0.3720170855522156,1.0,0.4474067687988281,12.0,29.0,1.0,2.0,0.0,0.1161589547991752,-6.624732971191406
WEMSMXMTMRHBGF-UHFFFAOYSA-N,WEMSMXMTMRHBGF,C=CCCN(C1CCCC1)S(=O)(=O)c1ccccc1Br,geom_drugs,True,batch7,-2.5110819339752197,0.1948615163564682,5.426267147064209,5.481443881988525,0.6511114835739136,1.019756317138672,0.7635008692741394,0.7020052075386047,0.3499999940395355,0.0,2.474914312362671,0.0,0.0,6.795699119567871,0.1034651026129722,0.0,0.2883979976177215,0.0,0.0,2.0,15.0,1.0,0.0,0.0,0.254857063293457,-2.5110819339752197
WEOGYWCHMXAVEI-UHFFFAOYSA-N,WEOGYWCHMXAVEI,CC(=O)NN1C(=O)c2ccccc2NC1c1ccoc1,geom_drugs,True,batch7,-4.949408054351807,0.1784832924604416,4.656698226928711,5.057711124420166,1.3353828191757202,0.8479999899864197,0.5899869799613953,0.47258260846138,0.3499999940395355,2.0,1.7814950942993164,0.0,0.0,5.364166736602783,0.4172776043415069,0.0,0.751118004322052,0.0,0.0,4.0,8.0,2.0,1.0,0.0810000002384185,0.1923253834247589,-4.949408054351807
WEOLXYKMOHWBNS-UHFFFAOYSA-N,WEOLXYKMOHWBNS,Cc1nc(N)[nH]c(=O)c1Oc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-6.695071697235107,0.3173673152923584,1.8576512336730957,3.0978217124938965,2.8674206733703613,0.8068530559539795,1.0,0.9670400023460388,0.800000011920929,1.0,2.0420050621032715,0.0,0.0001882758224382,6.924331188201904,0.0623852871358394,0.0120728649199008,0.3666263520717621,0.0,0.0,4.0,16.0,5.0,2.0,0.3499999940395355,0.0880316421389579,-6.695071697235107
WFDYVEFKQOEFJU-UHFFFAOYSA-O,WFDYVEFKQOEFJU,CCOC(=O)c1c(NC(C)=O)sc2c1C1CC[NH+]2CC1,geom_drugs,True,batch7,-6.1274566650390625,0.2765532433986664,2.538076877593994,1.8403091430664065,2.0584874153137207,0.9350250959396362,1.0,0.9711086750030518,0.75,1.0,1.7181825637817385,0.0,0.04453731700778,3.427264928817749,0.5668618083000183,0.045116126537323,0.4603940844535827,0.0,0.0,6.0,18.0,4.0,3.0,0.0,0.4134163558483124,-6.1274566650390625
WFMAPXFLJDUTCB-UHFFFAOYSA-N,WFMAPXFLJDUTCB,Cc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)s1,geom_drugs,True,batch7,-5.216970920562744,0.3099769055843353,3.379504442214966,4.572874069213867,2.0140771865844727,1.0399999618530271,1.0,1.0,0.6190476417541504,0.0,2.4371280670166016,0.0,0.1272649616003036,2.7565886974334717,0.6510038375854492,0.1336767524480819,1.0,0.0,0.0,6.0,25.0,2.0,2.0,0.0,0.1443832367658615,-5.216970920562744
WFQQWXIFGRMRIK-UHFFFAOYSA-O,WFQQWXIFGRMRIK,O=C(c1cccc2ccccc12)N1CC[NH+](Cc2ccccc2F)CC1,geom_drugs,True,batch7,-6.099857807159424,0.3044083416461944,3.7505791187286377,5.085718154907227,2.1748881340026855,1.163211464881897,1.0,1.0,0.5384615659713745,0.0,2.3466031551361084,0.0,0.1205215379595756,2.4521279335021973,0.7383995056152344,0.1386089473962783,1.0,0.0,0.0,5.0,25.0,2.0,2.0,0.0,0.1581238508224487,-6.099857807159424
WGDSAFOTCQLQRE-UHFFFAOYSA-N,WGDSAFOTCQLQRE,Cc1c(Cl)cccc1NC(=S)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch7,-5.142432689666748,0.2719798982143402,4.258631706237793,4.31657075881958,3.231621742248535,1.2241719961166382,1.0,1.0,0.5199999809265137,0.0,2.26037073135376,0.0,0.0487669482827186,1.1283090114593506,0.9143345355987548,0.142597883939743,1.0,0.0,0.0,7.0,26.0,1.0,2.0,0.0,0.1205046102404594,-5.142432689666748
WGHZJKHVMKWKCE-UHFFFAOYSA-N,WGHZJKHVMKWKCE,CNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch7,-5.946622371673584,0.2473468333482742,3.9555459022521977,4.165159702301025,0.8830163478851318,0.8721147179603577,0.8595577478408813,0.7721186280250549,0.523809552192688,1.0,2.0771610736846924,0.0,0.0086071975529193,2.181762456893921,0.0,0.0111540276557207,0.5433000922203064,1.0,0.3950490653514862,8.0,14.0,1.0,2.0,0.0,0.1958321183919906,-5.946622371673584
WGORBRVUSBDQKW-UHFFFAOYSA-O,WGORBRVUSBDQKW,c1ccc(SCCCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch7,-5.747856140136719,0.3199272155761719,1.21996808052063,2.4412949085235596,2.7466447353363037,0.8974623680114746,1.0,1.0,0.7647058963775635,0.0,2.115673542022705,0.0,0.0931837409734726,3.925945043563843,0.493364006280899,0.1063060536980629,0.9703679084777832,0.0,0.0,9.0,25.0,1.0,2.0,0.0,0.1235269457101821,-5.747856140136719
WGYXPTICMYKQFA-UHFFFAOYSA-N,WGYXPTICMYKQFA,CCCC1C(=O)Nc2ccccc2N1C(=O)c1cccc(C)c1,geom_drugs,True,batch7,-4.681324005126953,0.2524269223213196,3.9492063522338863,4.637303829193115,1.6430212259292605,1.045562744140625,1.0,0.9711086750030518,0.52173912525177,0.0,2.275179147720337,0.0,0.0,3.9989519119262695,0.2987871766090393,0.0,0.9264323115348816,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.6682858467102051,-4.681324005126953
WHJJKSAHQABDSD-UHFFFAOYSA-N,WHJJKSAHQABDSD,Cn1cccc1CNC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch7,-5.509460926055908,0.3185252547264099,2.500596046447754,3.644115209579468,2.3376123905181885,0.8331182599067688,1.0,0.8973469734191895,0.7222222089767456,0.0,2.3064169883728027,0.0,0.019434044137597,3.8131470680236816,0.2736798822879791,0.0426983796060085,0.7447907328605652,0.0,0.0,9.0,18.0,4.0,3.0,0.0,0.1442724019289016,-5.509460926055908
WHKMIMYZFPAIJT-UHFFFAOYSA-N,WHKMIMYZFPAIJT,COc1ccccc1-n1c(C)c(C(C)=O)c2cc(O)ccc21,geom_drugs,True,batch7,-3.7581770420074463,0.1748094260692596,5.230571269989014,4.332361698150635,0.4308898448944092,0.9744229316711426,0.6637487411499023,0.520400881767273,0.3636363744735718,0.0,2.1808481216430664,0.0,0.0,2.254891872406006,0.0,0.0,1.0,0.0,0.0,0.0,9.0,2.0,3.0,0.0,0.1419779509305954,-3.7581770420074463
WHSJNZUEHFOGTD-UHFFFAOYSA-N,WHSJNZUEHFOGTD,Cc1cccc(N2CCN(C(=O)n3ccnc3)CC2)c1C,geom_drugs,True,batch7,-5.617847919464111,0.2859203219413757,2.510653257369995,3.767733335494995,2.367131233215332,0.9696057438850404,1.0,0.949233889579773,0.6666666865348816,0.0,2.3785767555236816,0.0,0.0584722720086574,3.1223859786987305,0.5136407017707825,0.0585603974759578,0.725330114364624,0.0,0.0,7.0,20.0,5.0,1.0,0.0,0.1355708837509155,-5.617847919464111
WHYSHTDBKMFEIU-UHFFFAOYSA-N,WHYSHTDBKMFEIU,O=S1(=O)CCC(NC(=S)Nc2ccccc2)C1,geom_drugs,True,batch7,-5.776513576507568,0.2436117082834243,4.621493339538574,5.531339168548584,2.5592551231384277,0.8133333325386047,0.7634670734405518,0.4766512811183929,0.4705882370471954,2.0,1.9129050970077517,0.0,0.0,5.766265869140625,0.1488260477781295,0.0,0.7750508785247803,0.0,0.0,2.0,11.0,3.0,1.0,0.0,0.1547972708940506,-5.776513576507568
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WJQZRUVUXCVKFW-UHFFFAOYSA-N,WJQZRUVUXCVKFW,COc1ccccc1CNC(=S)NC1CCCCC1,geom_drugs,True,batch7,-5.425265789031982,0.2511141002178192,3.5823984146118164,4.75125789642334,2.882711410522461,0.9606308341026306,1.0,0.8973469734191895,0.6315789222717285,1.0,2.064556360244751,0.0,0.0,5.50482177734375,0.172874704003334,0.0,0.7964612245559692,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1234428435564041,-5.425265789031982
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WKLIILWHYTVQKO-UHFFFAOYSA-N,WKLIILWHYTVQKO,CCCCCCn1c2c(c(=N)c3c1CCC3)CCC2,geom_drugs,True,batch7,-4.436926364898682,0.2596724927425384,4.60174036026001,4.801344394683838,1.303157091140747,0.9720717072486876,1.0,0.9792460799217224,0.4736842215061188,0.0,2.295074701309204,0.0,0.0009941160678863,7.715954780578613,0.5151204466819763,0.1628062725067138,0.8775137066841125,0.0,0.0,6.0,23.0,1.0,0.0,0.0,0.1675567030906677,-4.436926364898682
WKLXSHQABOMGBJ-UHFFFAOYSA-N,WKLXSHQABOMGBJ,CCCNC(=O)CCn1c(=S)oc2ccccc21,geom_drugs,True,batch7,-6.428863048553467,0.2961469292640686,1.162405252456665,2.6323721408843994,2.5786325931549072,0.8568888902664185,1.0,1.0,1.0,0.0,2.267221450805664,0.0,0.0,2.5277161598205566,0.0,0.0,0.670158326625824,0.0,0.0,9.0,25.0,4.0,2.0,0.0,0.3729557394981384,-6.428863048553467
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WKQVWNKIOLJFHO-SOFGYWHQSA-N,WKQVWNKIOLJFHO,COc1ccccc1/C=C/CN1CC(C)OC(C)C1,geom_drugs,True,batch7,-5.204838752746582,0.3186417520046234,2.2478396892547607,1.2924026250839231,2.329192638397217,0.950566291809082,1.0,1.0,0.6842105388641357,0.0,2.243823528289795,0.0,0.1235809922218322,2.889115571975708,0.8645766973495483,0.126603364944458,1.0,1.0,0.4222927987575531,8.0,24.0,2.0,3.0,0.0,0.1891656965017318,-5.204838752746582
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WKTKMBWVQRXHIG-UHFFFAOYSA-N,WKTKMBWVQRXHIG,Cc1ccc(C)c(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1,geom_drugs,True,batch7,-5.926614761352539,0.2433111369609832,1.584667682647705,2.23405122756958,3.3500843048095703,1.230738401412964,1.0,1.0,0.5555555820465088,1.0,2.023949146270752,0.0,0.0072937752120196,4.576741695404053,0.6817585229873657,0.0117150647565722,0.2129493802785873,0.0,0.0,9.0,23.0,3.0,3.0,0.0,0.1563945114612579,-5.926614761352539
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WLMXKWOSOIXTIU-RIYZIHGNSA-N,WLMXKWOSOIXTIU,Cn1ccnc1COc1ccc(/C=N/O)cc1,geom_drugs,True,batch7,-5.332675933837891,0.3978141248226166,1.1105517148971558,1.183989405632019,2.831697463989258,0.7586523294448853,1.0,0.8714034557342529,0.8235294222831726,2.0,1.9550517797470093,0.0,0.1188834831118583,2.1409339904785156,0.454891949892044,0.157362014055252,0.552672803401947,1.0,0.9867760539054872,7.0,17.0,5.0,2.0,0.0,0.1038963124155998,-5.332675933837891
WLOZQAGIDQYAQF-UHFFFAOYSA-N,WLOZQAGIDQYAQF,Cc1c(C(=O)N2CCCC2)oc2c1-c1[nH]ncc1CC2,geom_drugs,True,batch7,-6.997341632843018,0.2741958796977997,1.9003008604049685,1.678739309310913,2.52705717086792,0.8819211721420288,1.0,1.0,0.75,1.0,1.8482228517532349,0.0,0.0,1.4377633333206177,0.5883455872535706,0.0,1.0,0.0,0.0,3.0,23.0,3.0,1.0,0.0212999992072582,0.1493317633867263,-6.997341632843018
WLUMOMGZPNOSOG-UHFFFAOYSA-N,WLUMOMGZPNOSOG,O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1,geom_drugs,True,batch7,-5.28428316116333,0.3649407923221588,1.8140231370925903,3.2927932739257812,2.4321634769439697,0.7578781247138977,1.0,1.0,0.7777777910232544,0.0,2.270946264266968,0.0,0.0,5.26384973526001,0.3087640404701233,0.0,0.6436782479286194,0.0,0.0,4.0,19.0,2.0,0.0,0.0816000029444694,0.1352351903915405,-5.28428316116333
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YKIRRENRKKEYBU-OQLLNIDSSA-N,YKIRRENRKKEYBU,CC(O)C(=O)N/N=C/c1cccc2ccccc12,geom_drugs,True,batch7,-6.069370746612549,0.307874470949173,3.150247573852539,4.002708435058594,2.295447587966919,0.806021511554718,1.0,1.0,0.6666666865348816,2.0,1.826494812965393,0.0,0.0,7.011678218841553,0.2531621754169464,0.0,0.3909940123558044,0.0,0.0,6.0,19.0,1.0,1.0,0.0070416666567325,0.5362237095832825,-6.069370746612549
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YLGBLIKUZOLCPT-UHFFFAOYSA-O,YLGBLIKUZOLCPT,Cc1csc(NC(=O)C[NH+]2CCCCCC2)n1,geom_drugs,True,batch7,-5.163753032684326,0.3337492346763611,1.3275291919708252,2.9228713512420654,2.479313611984253,0.8578637838363647,1.0,0.8454599976539612,0.8235294222831726,0.0,2.317357063293457,0.0,0.0846979320049285,2.462167501449585,0.7384105920791626,0.0970465168356895,1.0,0.0,0.0,2.0,16.0,4.0,1.0,0.0,0.1573577523231506,-5.163753032684326
YLGSKIYRXQWETP-UHFFFAOYSA-N,YLGSKIYRXQWETP,CCCCN=C(Nc1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch7,-4.558464050292969,0.3095965683460235,3.530121088027954,2.8945624828338623,1.7223514318466189,0.9650752544403076,0.9685714244842528,0.8811323046684265,0.550000011920929,0.0,2.139331340789795,0.0,0.126907393336296,3.8969976902008057,0.5684356689453125,0.1432955116033554,0.4036180675029754,0.0,0.0,3.0,15.0,1.0,0.0,0.0,0.1379418969154358,-4.558464050292969
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YLXDSYKOBKBWJQ-LBPRGKRZSA-N,YLXDSYKOBKBWJQ,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,geom_drugs,True,batch7,-5.023521423339844,0.2736287713050842,2.537207841873169,3.4173197746276855,1.867885708808899,0.9100214838981628,1.0,1.0,0.7368420958518982,0.0,2.1058967113494873,0.0,0.0,1.9495080709457395,0.3462977707386017,0.0,0.8776746392250061,0.0,0.0,5.0,27.0,2.0,1.0,0.0,0.3022815585136413,-5.023521423339844
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YMBDCUYYHLJLDT-UHFFFAOYSA-N,YMBDCUYYHLJLDT,Fc1cccc(F)c1CN1CCN(Cc2c(F)cccc2F)CC1,geom_drugs,True,batch7,-6.77595329284668,0.2580881118774414,3.1768956184387207,3.845419406890869,1.4573843479156494,1.0443010330200195,1.0,1.0,0.625,0.0,2.3739867210388184,0.0,0.0124441506341099,5.637846946716309,0.2202887833118438,0.1099661290645599,0.2979354560375213,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.1712934225797653,-6.77595329284668
YMDGENNTWOQAIM-UHFFFAOYSA-N,YMDGENNTWOQAIM,CCOC12NC(=O)CC(=O)N1C(c1ccccc1)=CS2,geom_drugs,True,batch7,-4.1399054527282715,0.2827323973178863,3.905927419662475,4.0203070640563965,1.1773043870925903,0.8853906989097595,1.0,0.8932783007621765,0.6000000238418579,0.0,2.199306011199951,0.0,0.0,5.456020832061768,0.3954441249370575,0.0,0.7015336155891418,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.2954290807247162,-4.1399054527282715
YMDSAGGVFVRPDF-UHFFFAOYSA-N,YMDSAGGVFVRPDF,CN1CCN(CC(=O)N2c3ccccc3C(C)(c3ccc(Cl)cc3)CC2(C)C)CC1,geom_drugs,True,batch7,-0.8472160696983337,0.2543866634368896,5.458915710449219,4.595417499542236,-0.1153882816433906,1.4598709344863892,0.9287703633308412,0.7798356413841248,0.2666666805744171,0.0,2.129873514175415,0.0,0.0493201054632663,2.058801651000977,0.0453635118901729,0.1366007626056671,0.5252349972724915,0.0,0.0,7.0,19.0,2.0,1.0,0.0,0.207482561469078,-0.8472160696983337
YMFIYBFATICNAE-UHFFFAOYSA-N,YMFIYBFATICNAE,Cc1cc(N)c(NC2=CC(=O)CC(C)(C)C2)cc1C,geom_drugs,True,batch7,-6.719608306884766,0.2465820759534835,3.53939151763916,4.633772373199463,2.426541328430176,0.9347383379936218,1.0,0.8973469734191895,0.5789473652839661,2.0,1.8754584789276123,0.0,0.0,7.1278862953186035,0.0,0.0,0.5205929279327393,0.0,0.0,9.0,18.0,2.0,2.0,0.0,0.1579895168542862,-6.719608306884766
YMJBBUOVMOJNDR-UHFFFAOYSA-N,YMJBBUOVMOJNDR,CCc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch7,-6.152214050292969,0.261149913072586,1.142499566078186,0.9425233006477356,2.8475143909454346,0.9604300856590272,1.0,1.0,0.8500000238418579,0.0,2.2119030952453613,0.0,0.0,2.211482048034668,0.225958451628685,0.0,1.0,1.0,0.3401391804218292,8.0,22.0,2.0,1.0,0.0,0.1909873485565185,-6.152214050292969
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YMNVJDSZHKBYON-UHFFFAOYSA-N,YMNVJDSZHKBYON,O=C(CCN1CCOCC1)Nc1ccccc1,geom_drugs,True,batch7,-5.062345027923584,0.3692327439785003,1.3787158727645874,1.1927722692489624,2.592284679412842,0.8126451373100281,1.0,1.0,0.8823529481887817,0.0,2.3459036350250244,0.0,0.1022497415542602,2.225656032562256,0.7811486124992371,0.1296391487121582,1.0,0.0,0.0,7.0,23.0,3.0,2.0,0.0,0.1071916371583938,-5.062345027923584
YMTYHYXSRVRIFY-UHFFFAOYSA-N,YMTYHYXSRVRIFY,CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3,geom_drugs,True,batch7,-5.607242584228516,0.306292861700058,2.2080612182617188,3.473734140396118,2.4290239810943604,1.1731326580047607,1.0,1.0,0.7083333134651184,0.0,2.267662763595581,0.0,0.1247948929667472,2.316887378692627,0.7599404454231262,0.1516603529453277,0.9595847725868224,1.0,0.2390941828489303,9.0,18.0,4.0,1.0,0.0,0.165462777018547,-5.607242584228516
YMWKPEMDJSXQAU-UHFFFAOYSA-N,YMWKPEMDJSXQAU,O=c1[nH]c(SCc2ccccc2Cl)nc2c1CCC2,geom_drugs,True,batch7,-5.5735063552856445,0.2868460416793823,2.549342632293701,3.648041486740112,2.020637273788452,0.875899612903595,1.0,0.8714034557342529,0.6842105388641357,0.0,2.4200897216796875,0.0,0.0,2.6134817600250244,0.7985343933105469,0.0,0.715104341506958,0.0,0.0,7.0,17.0,3.0,1.0,0.0,0.090606540441513,-5.5735063552856445
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YOLQBYKKRJNSRB-UHFFFAOYSA-N,YOLQBYKKRJNSRB,O=c1cc(CNC2CCCCC2)c2ccccc2[nH]1,geom_drugs,True,batch7,-5.343114376068115,0.2397243827581405,4.537001609802246,5.582705497741699,2.4804928302764893,0.8985806703567505,0.8810122013092041,0.7935730814933777,0.5263158082962036,1.0,1.957598090171814,0.0,0.0041964491829276,6.413878917694092,0.0,0.1110122501850128,0.5544378161430359,0.0,0.0,1.0,14.0,1.0,1.0,0.0,0.2310423403978347,-5.343114376068115
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YQNPZCAGRKIAFG-NTEUORMPSA-N,YQNPZCAGRKIAFG,O=C(N/N=C/c1ccccc1O)C1CCCC1,geom_drugs,True,batch7,-5.418159484863281,0.3324666917324066,3.235121726989746,3.8598573207855225,2.017770290374756,0.7863225936889648,1.0,0.7198113203048706,0.7058823704719543,1.0,1.938593864440918,0.0,0.0,3.0452826023101807,0.5591009259223938,0.0,1.0,0.0,0.0,4.0,13.0,4.0,1.0,0.0281666666269302,0.1198632046580314,-5.418159484863281
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YQUYFZNCCDXANN-SFHVURJKSA-N,YQUYFZNCCDXANN,COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(F)c1,geom_drugs,True,batch7,-4.784099578857422,0.1648862063884735,5.246573448181152,5.372778415679932,0.5555428266525269,1.1688601970672607,0.6967204213142395,0.6967204213142395,0.3076923191547394,1.0,1.7874523401260376,0.0,0.0012343453709036,6.551128387451172,0.0887955427169799,0.0409030131995677,0.5227144360542297,0.0,0.0,2.0,13.0,0.0,1.0,0.0,0.2420539557933807,-4.784099578857422
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YQWPGAHESDWAMO-UHFFFAOYSA-N,YQWPGAHESDWAMO,O=C(NC(=S)Nc1cccnc1Cl)c1ccc(F)cc1,geom_drugs,True,batch7,-5.15311861038208,0.2797331511974334,1.68646240234375,2.6396613121032715,3.0932116508483887,0.8696774244308472,1.0,0.8442438840866089,0.699999988079071,1.0,2.0321662425994873,0.0,0.0,1.9411377906799316,0.1993316113948822,0.0,0.5734440684318542,0.0,0.0,2.0,15.0,3.0,2.0,0.0,0.161569058895111,-5.15311861038208
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YRQBFQMVTVLQGD-UHFFFAOYSA-N,YRQBFQMVTVLQGD,CN1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1,geom_drugs,True,batch7,-7.49694299697876,0.365223616361618,0.294508159160614,1.804880976676941,3.3949975967407227,0.807684600353241,1.0,1.0,0.9444444179534912,0.0,2.177417755126953,0.0,0.0856238678097724,4.5744242668151855,0.3540781140327453,0.1373077183961868,0.8245996832847595,0.0,0.0,8.0,23.0,6.0,2.0,0.1115000024437904,0.1379400789737701,-7.49694299697876
YRWXSYWKNOGUFI-UHFFFAOYSA-N,YRWXSYWKNOGUFI,CCOC(=O)N1CCN(Cc2ccccc2Cl)CC1,geom_drugs,True,batch7,-5.6942315101623535,0.2935438156127929,2.304774045944214,3.4840304851531982,2.8037455081939697,0.9262508749961852,1.0,1.0,0.7368420958518982,0.0,2.2361481189727783,0.0,0.0550223812460899,4.522729396820068,0.3071631193161011,0.0852121040225029,1.0,0.0,0.0,2.0,26.0,2.0,0.0,0.0,0.1488391906023025,-5.6942315101623535
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ZYECJEQVCWWBEB-UHFFFAOYSA-N,ZYECJEQVCWWBEB,CCCCNC(=O)c1cc(C)nn1-c1ccccc1,geom_drugs,True,batch7,-3.4229679107666016,0.2212682962417602,4.445660591125488,4.394064903259277,0.8506762385368347,0.9018207788467408,0.8194095492362976,0.676061749458313,0.4210526347160339,1.0,2.048209428787231,0.0,0.0,4.058823108673096,0.3696688115596771,0.0,0.7327137589454651,0.0,0.0,6.0,15.0,2.0,1.0,0.0,0.1400885283946991,-3.4229679107666016
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ZYYDXDLWTGIJKC-UHFFFAOYSA-N,ZYYDXDLWTGIJKC,Cc1nn(C)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1Cl,geom_drugs,True,batch7,-5.983248233795166,0.256044328212738,3.2878851890563965,4.508947849273682,2.5004079341888428,0.9968172311782836,1.0,1.0,0.6190476417541504,0.0,2.2495627403259277,0.0,0.0,5.186128616333008,0.1626577228307724,0.0,0.8764597177505493,0.0,0.0,10.0,27.0,2.0,0.0,0.0,0.1602028310298919,-5.983248233795166
ZZAVMUUVTVJDNX-UHFFFAOYSA-N,ZZAVMUUVTVJDNX,O=C(NC12CC3CC(CC(C3)C1)C2)c1cncc(Br)c1,geom_drugs,True,batch7,-6.455290794372559,0.2531061768531799,3.011568546295166,3.281273365020752,1.3725024461746216,0.9501935243606568,1.0,1.0,0.699999988079071,1.0,2.0710108280181885,0.0,0.0,4.39842414855957,0.3643876314163208,0.0,0.256185919046402,0.0,0.0,11.0,27.0,2.0,1.0,0.0,0.1515385955572128,-6.455290794372559
ZZBOPNRAXNKEJH-UHFFFAOYSA-O,ZZBOPNRAXNKEJH,COc1cccc(C(=O)OCCC[NH+](C)C)c1,geom_drugs,True,batch7,-5.299355983734131,0.3142113387584686,0.8389781713485718,1.3616044521331787,2.6943390369415283,0.8399139642715454,1.0,1.0,0.8235294222831726,1.0,1.943151354789734,0.0,0.0412285663187503,2.8505616188049316,0.0,0.085013099014759,1.0,0.0,0.0,1.0,22.0,3.0,3.0,0.0,0.1679712533950805,-5.299355983734131
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ZZLZKULQKQWXBT-UHFFFAOYSA-N,ZZLZKULQKQWXBT,Cc1ccc(C)c(NC(=S)N(C2CCCCC2)C(C)c2cccnc2)c1,geom_drugs,True,batch7,-4.850707054138184,0.2400040030479431,3.80013108253479,3.847238063812256,0.8408651947975159,1.297777771949768,1.0,1.0,0.6153846383094788,1.0,1.9706000089645384,0.0,0.0,4.119983196258545,0.5660483241081238,0.0,0.7563199996948242,0.0,0.0,17.0,31.0,2.0,2.0,0.0,0.4217155873775482,-4.850707054138184
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AAHJATVXPWOZCP-UHFFFAOYSA-N,AAHJATVXPWOZCP,O=C(NCC1CCCO1)c1cc2ccccc2[nH]1,geom_drugs,True,batch6,-6.0754313468933105,0.3137969374656677,2.5291314125061035,3.532956600189209,1.9123435020446775,0.8118135929107666,1.0,0.9970521926879884,0.7777777910232544,1.0,1.7889105081558228,0.0,0.0,3.0372493267059326,0.0,0.0,0.7603880763053894,0.0,0.0,10.0,20.0,4.0,2.0,0.0,0.1835736334323883,-6.0754313468933105
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AAQAWYFTVFRUML-FQEVSTJZSA-N,AAQAWYFTVFRUML,S=C1NC[C@H](Cc2ccccc2)N1CCc1cccc2ccccc12,geom_drugs,True,batch6,-5.803439617156982,0.2301489114761352,4.405694007873535,3.2685415744781494,0.9902922511100768,1.1693190336227417,1.0,1.0,0.4799999892711639,2.0,1.871096968650818,0.0,0.0,4.359211444854736,0.500327467918396,0.0,0.265180230140686,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.1435589492321014,-5.803439617156982
AARKQWCTGNOAHP-UHFFFAOYSA-N,AARKQWCTGNOAHP,COc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1O,geom_drugs,True,batch6,-4.940961837768555,0.2387660890817642,4.757476329803467,4.77108097076416,0.6447684168815613,1.1646738052368164,0.9943947792053224,0.8714034557342529,0.4230769276618957,1.0,1.9755463600158691,0.0,0.0,7.4666748046875,0.0,0.0,0.3352730870246887,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.1547032296657562,-4.940961837768555
AARQVZCJSNXMTP-UHFFFAOYSA-N,AARQVZCJSNXMTP,c1ccc2c(c1)OCC(CNC1=NCCCCC1)O2,geom_drugs,True,batch6,-6.097959995269775,0.347590833902359,1.7566670179367063,1.3067365884780884,2.2364602088928223,0.8922150731086731,1.0,1.0,0.8421052694320679,0.0,2.476144313812256,0.0,0.1502303481101989,3.0528552532196045,0.804277777671814,0.1510457247495651,0.7809318900108337,1.0,0.4675413966178894,9.0,24.0,4.0,2.0,0.0,0.1822374016046524,-6.097959995269775
AAXJCMUPNOBCPU-UHFFFAOYSA-N,AAXJCMUPNOBCPU,Cc1cc(C(=O)NCCC2=CCCCC2)no1,geom_drugs,True,batch6,-4.714515209197998,0.3211324214935303,1.8568665981292725,1.1454708576202393,2.4619154930114746,0.8156846165657043,1.0,0.8973469734191895,0.7647058963775635,0.0,2.2177228927612305,0.0,0.0,1.9969207048416135,0.2578222155570984,0.0,0.7231115698814392,0.0,0.0,10.0,18.0,4.0,2.0,0.0,0.1132411211729049,-4.714515209197998
ABBXBEXKILHKIJ-UHFFFAOYSA-N,ABBXBEXKILHKIJ,CC(=O)Nc1cccc(-c2nnc3n2CC(C)S3)c1,geom_drugs,True,batch6,-5.635467529296875,0.2868148386478424,0.806129515171051,1.152860403060913,2.857912302017212,0.8556272387504578,1.0,1.0,0.8421052694320679,1.0,2.020172595977783,0.0,0.0,4.798514366149902,0.2824606299400329,0.0,0.4267421960830688,0.0,0.0,3.0,18.0,5.0,2.0,0.0,0.1583364754915237,-5.635467529296875
ABEVGGNKBZIXKN-UHFFFAOYSA-N,ABEVGGNKBZIXKN,CC(C)(C)C(=O)COC(=O)c1ccccc1O,geom_drugs,True,batch6,-5.370635509490967,0.3404946029186249,0.22844298183918,1.6534234285354614,3.2144715785980225,0.7982222437858582,1.0,1.0,1.0,0.0,2.320927381515503,0.0,0.015485281124711,1.885069727897644,0.2345273792743683,0.0477174669504165,0.6832569241523743,0.0,0.0,4.0,23.0,4.0,2.0,0.0599999986588954,0.1699942648410797,-5.370635509490967
ABJUUYWRQMFHCC-UHFFFAOYSA-N,ABJUUYWRQMFHCC,Cc1cc(NC(=O)CSc2ccccn2)no1,geom_drugs,True,batch6,-4.478198051452637,0.3408607542514801,2.4276232719421387,3.685375928878784,2.331615924835205,0.7630967497825623,0.9204791188240052,0.598231315612793,0.6470588445663452,0.0,2.229304552078247,0.0,0.0,3.842372417449951,0.2714506387710571,0.0,0.1967672258615493,0.0,0.0,3.0,12.0,5.0,2.0,0.1336666643619537,0.1911592781543731,-4.478198051452637
ABMFWSOWVJVGGG-UHFFFAOYSA-N,ABMFWSOWVJVGGG,Brc1ccccc1CN1CCC(N2CCCCC2)CC1,geom_drugs,True,batch6,-6.36962366104126,0.2671354115009308,2.028536319732666,2.1883697509765625,3.0435454845428467,1.0426952838897705,1.0,1.0,0.699999988079071,0.0,2.1545491218566895,0.0,0.0323714949190616,4.442615032196045,0.2398463934659958,0.0952446162700653,0.7183840870857239,0.0,0.0,6.0,28.0,1.0,1.0,0.0,0.259224385023117,-6.36962366104126
ABSNYKFFXSGOPD-UHFFFAOYSA-N,ABSNYKFFXSGOPD,O=C(NCc1ccccc1)c1csc2c1CCCCC2,geom_drugs,True,batch6,-5.739984035491943,0.261602908372879,2.63393235206604,2.0587902069091797,2.5674526691436768,0.9579355120658876,1.0,1.0,0.6499999761581421,0.0,2.3264689445495605,0.0,0.0,2.2429025173187256,0.4407255351543426,0.0,0.7879412770271301,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1283347457647323,-5.739984035491943
ABWWVCOQLCWCIQ-WQLSENKSSA-N,ABWWVCOQLCWCIQ,C#CCn1cc(/C=C2\NC(=O)NC2=O)c2ccccc21,geom_drugs,True,batch6,-4.003604888916016,0.2662674784660339,4.01329231262207,5.116387844085693,2.413675308227539,0.832974910736084,0.7811530828475952,0.4944573938846588,0.5,0.0,2.5252151489257812,0.0,0.0246899053454399,1.6957170963287354,0.3763687908649444,0.0434717461466789,1.0,0.0,0.0,0.0,8.0,4.0,1.0,0.041733331978321,0.113485962152481,-4.003604888916016
ACBHCOBQCBCVEY-UHFFFAOYSA-N,ACBHCOBQCBCVEY,O=C(CCn1cnnn1)Nc1ccccc1F,geom_drugs,True,batch6,-5.367255687713623,0.3894347548484802,2.4725260734558105,1.712724685668945,1.7406387329101562,0.7145233154296875,1.0,0.6719930768013,0.7647058963775635,1.0,1.9069911241531372,0.0,0.0,2.1042351722717285,0.4699971377849579,0.0,0.5611211657524109,1.0,0.2414851784706115,10.0,13.0,6.0,1.0,0.2116666734218597,0.290257841348648,-5.367255687713623
ACDQXIPSEPODOU-UHFFFAOYSA-N,ACDQXIPSEPODOU,Fc1ccccc1Sc1ccccc1CNC1=NCCN1,geom_drugs,True,batch6,-5.318209648132324,0.2635112106800079,2.3788721561431885,3.2877562046051025,2.819227933883667,0.9567598700523376,1.0,1.0,0.7142857313156128,0.0,2.2429850101470947,0.0,0.0037547494284808,6.332837104797363,0.3111108541488647,0.043671179562807,0.4381616115570068,0.0,0.0,3.0,22.0,0.0,0.0,0.0,0.2049778401851654,-5.318209648132324
ACGWBJKSUZHIHU-UHFFFAOYSA-N,ACGWBJKSUZHIHU,CN(Cc1nc2ccccc2n1C)S(C)(=O)=O,geom_drugs,True,batch6,-5.614177227020264,0.3600262999534607,3.2450642585754395,3.6566224098205566,1.4575616121292114,0.7981075048446655,1.0,0.8714034557342529,0.7058823704719543,0.0,2.20426082611084,0.0,0.0587014257907867,4.504471302032471,0.2353612929582595,0.179652139544487,0.5498542189598083,0.0,0.0,8.0,17.0,3.0,0.0,0.0,0.2381253391504287,-5.614177227020264
ACHZMBMZCATIQR-UHFFFAOYSA-N,ACHZMBMZCATIQR,O=C(NC(=S)Nc1cccnc1Cl)c1ccco1,geom_drugs,True,batch6,-4.830821514129639,0.3321814239025116,1.8888864517211912,3.0832104682922363,3.1108477115631104,0.7866953611373901,1.0,0.6938678622245789,0.7222222089767456,1.0,2.076293706893921,0.0,0.0,0.9200130701065063,0.8566930294036865,0.0,1.0,0.0,0.0,4.0,12.0,4.0,2.0,0.0954666659235954,0.2616229951381683,-4.830821514129639
ACLJMUOWEWLOJO-UHFFFAOYSA-N,ACLJMUOWEWLOJO,S=C(NCc1ccncc1)NC1CCCCC1,geom_drugs,True,batch6,-5.813485145568848,0.2873966991901397,2.0783307552337646,3.3760640621185303,2.688033103942871,0.8545376062393188,1.0,0.7976417541503906,0.7058823704719543,1.0,1.946658730506897,0.0,0.0,3.19884991645813,0.0,0.0,0.5729308128356934,0.0,0.0,8.0,16.0,3.0,2.0,0.0,0.2206334173679351,-5.813485145568848
ACNUVFLDRJIJPY-UHFFFAOYSA-N,ACNUVFLDRJIJPY,CC(C)CC1NC(=S)N(Cc2ccccc2)C1=O,geom_drugs,True,batch6,-6.6006903648376465,0.2735370695590973,2.264031171798706,3.5979111194610596,2.5156421661376953,0.8834695219993591,1.0,0.94516521692276,0.7777777910232544,1.0,1.9267536401748655,0.0,0.0,4.353726863861084,0.2957165539264679,0.0,0.7707923054695129,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.1622341573238372,-6.6006903648376465
ACPDRERUXACFGP-UHFFFAOYSA-N,ACPDRERUXACFGP,O=C1CN(C(=O)c2ccccc2F)C(c2ccccc2)c2cc(F)ccc2N1,geom_drugs,True,batch6,-5.333510875701904,0.2501983344554901,4.165535926818848,4.865089416503906,1.679545760154724,1.1578781604766846,1.0,0.8961308598518372,0.4285714328289032,0.0,2.31339168548584,0.0,0.0,4.012032508850098,0.0,0.0,0.2864872813224792,0.0,0.0,9.0,17.0,2.0,1.0,0.0,0.2579210102558136,-5.333510875701904
ACRCBHGQGICMJH-UHFFFAOYSA-N,ACRCBHGQGICMJH,N#CCC(=N)N1CCN(c2ccc(F)cc2)CC1,geom_drugs,True,batch6,-7.352698802947998,0.310371994972229,0.455996572971344,1.461998462677002,3.3864052295684814,0.8168028593063354,1.0,1.0,0.8888888955116272,1.0,1.8433812856674192,0.0,0.0,4.879923343658447,0.4460382163524627,0.0,0.3696334362030029,0.0,0.0,8.0,26.0,3.0,3.0,0.0,0.1680579334497451,-7.352698802947998
ACXBEPYLGCXLKV-UHFFFAOYSA-N,ACXBEPYLGCXLKV,O=C(Nc1cc(Cl)ccn1)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch6,-4.945652961730957,0.2087641805410385,4.198716640472412,3.928730964660645,0.4357171654701233,0.973046600818634,0.8387470841407776,0.6339035630226135,0.4761904776096344,1.0,1.823437213897705,0.0,0.0,4.300678253173828,0.4131524264812469,0.0,0.2929684221744537,0.0,0.0,9.0,11.0,3.0,1.0,0.0,0.1199716925621032,-4.945652961730957
ADBVHZZHQWFIHF-UHFFFAOYSA-N,ADBVHZZHQWFIHF,CSc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1,geom_drugs,True,batch6,-5.186060428619385,0.2512352764606476,4.704014301300049,5.251574516296387,2.9399173259735107,1.0784516334533691,1.0,1.0,0.5,0.0,2.214223861694336,0.0,0.0,6.077308177947998,0.2433296889066696,0.0,0.3283411264419555,0.0,0.0,7.0,21.0,1.0,2.0,0.0,0.1348055750131607,-5.186060428619385
ADESXOBKNPNEBE-UHFFFAOYSA-N,ADESXOBKNPNEBE,O=C(Nc1ccc(Cl)c(Cl)c1)Nn1cnnc1,geom_drugs,True,batch6,-5.904216289520264,0.3633722364902496,2.8179168701171875,3.747433662414551,2.6471149921417236,0.7429390549659729,1.0,0.7692810893058777,0.7058823704719543,2.0,2.0426197052001953,0.0,0.0141336768865585,4.514769554138184,0.2774903774261474,0.0435479320585727,0.5635577440261841,0.0,0.0,1.0,12.0,3.0,1.0,0.0986666679382324,0.2777359187602997,-5.904216289520264
ADHQCAXOXFYWJN-UHFFFAOYSA-N,ADHQCAXOXFYWJN,CN=C(Cc1ccccc1)C1=C(O)CC(C)(C)CC1=O,geom_drugs,True,batch6,-6.599957466125488,0.2612217962741852,1.6978247165679932,1.2545673847198486,2.326399326324463,0.9600286483764648,1.0,1.0,0.8500000238418579,0.0,2.2003579139709473,0.0,0.0,2.2530736923217773,0.0,0.0,0.6477585434913635,0.0,0.0,9.0,29.0,3.0,1.0,0.0,0.1589259505271911,-6.599957466125488
ADHZMOYUJKFKSE-UHFFFAOYSA-N,ADHZMOYUJKFKSE,CC1=CC(C)(C)Nc2ccc(Cc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21,geom_drugs,True,batch6,-5.694387912750244,0.2400034815073013,1.596155047416687,2.5563230514526367,2.0536508560180664,1.3022222518920898,1.0,1.0,0.6296296119689941,1.0,1.6529756784439087,0.0,0.0,4.2619309425354,0.3176012933254242,0.0,0.3856340944766998,0.0,0.0,7.0,24.0,1.0,2.0,0.0,0.1879731863737106,-5.694387912750244
ADJAPDPNKMKOBD-UHFFFAOYSA-N,ADJAPDPNKMKOBD,CC1=NN(C(=O)c2cc(C)nn2C)C(O)(C(F)(F)F)C1,geom_drugs,True,batch6,-6.1889238357543945,0.307822585105896,1.3054721355438232,2.850372314453125,2.623811960220337,0.8383082151412964,1.0,1.0,1.0,0.0,2.1565237045288086,0.0,0.0026803580112755,2.3102879524230957,0.0,0.0065338374115526,0.5724263787269592,0.0,0.0,3.0,22.0,6.0,1.0,0.178666666150093,0.2654914259910583,-6.1889238357543945
ADNOXOWDUJCUFH-UHFFFAOYSA-N,ADNOXOWDUJCUFH,N#CC1=C(N)SC(N)=C(C#N)C1c1ccoc1,geom_drugs,True,batch6,-4.033194065093994,0.1983763575553894,6.397972106933594,5.497746467590332,-0.5805122256278992,0.7352257966995239,0.3006470501422882,0.0997052192687988,0.1764705926179886,1.0,1.892998456954956,0.0,0.0,4.486139297485352,0.4318287074565887,0.0,1.0,0.0,0.0,2.0,2.0,1.0,1.0,0.1758666634559631,0.1820015758275985,-4.033194065093994
ADQLPWPKUPYZQO-UHFFFAOYSA-N,ADQLPWPKUPYZQO,COc1cc(OC)c(CN2CCCCCCC2)cc1Br,geom_drugs,True,batch6,-5.007338047027588,0.2773744463920593,3.8427250385284424,3.5832087993621826,0.837371826171875,1.0343512296676636,1.0,1.0,0.6000000238418579,0.0,2.3815786838531494,0.0,0.0541170127689838,3.751572608947754,0.0,0.1167872473597526,0.6793551445007324,0.0,0.0,8.0,28.0,1.0,1.0,0.0,0.2131001949310302,-5.007338047027588
ADSOGGRBDHCSEE-UHFFFAOYSA-N,ADSOGGRBDHCSEE,Cc1ccnc(NC(=O)CSc2ccccn2)c1,geom_drugs,True,batch6,-5.206493854522705,0.277153730392456,3.364410400390625,4.565034866333008,2.1975998878479004,0.8204157948493958,0.8768365383148193,0.6719930768013,0.5555555820465088,1.0,1.9377107620239256,0.0,0.0,4.668076038360596,0.2046287059783935,0.0,0.5027016997337341,0.0,0.0,4.0,13.0,3.0,1.0,0.0,0.1876325607299804,-5.206493854522705
ADXMYRJWGLASGT-UHFFFAOYSA-N,ADXMYRJWGLASGT,O=C(CC(=O)c1ccccc1)Nc1cccnc1,geom_drugs,True,batch6,-5.60093879699707,0.338951051235199,1.260030746459961,1.1576536893844604,2.3997044563293457,0.7779498100280762,1.0,0.9929835200309752,0.7777777910232544,1.0,2.0926742553710938,0.0,0.0,0.8740958571434021,0.8783302903175354,0.0,1.0,1.0,0.8987318277359009,6.0,18.0,3.0,1.0,0.0,0.131468653678894,-5.60093879699707
AEADJOBCASCCHA-UHFFFAOYSA-N,AEADJOBCASCCHA,CNC(=O)Nc1cccc(-c2ccnc(C)n2)c1,geom_drugs,True,batch6,-5.576772212982178,0.3245891630649566,3.0478954315185547,1.955054759979248,2.0615036487579346,0.8025233149528503,1.0,0.9929835200309752,0.7222222089767456,1.0,1.8363171815872192,0.0,0.009337218478322,5.687351226806641,0.7706419229507446,0.0438483580946922,0.2375818789005279,1.0,0.4089293777942657,10.0,18.0,2.0,2.0,0.0460666678845882,0.1650100499391555,-5.576772212982178
AEBUQSFRBBMHIB-UHFFFAOYSA-N,AEBUQSFRBBMHIB,COc1ccccc1CNC(=O)c1cnccn1,geom_drugs,True,batch6,-5.940202236175537,0.3382647037506103,0.5019307136535645,2.133690595626831,3.1435558795928955,0.7918566465377808,1.0,1.0,0.9444444179534912,0.0,2.247920513153076,0.0,0.0,2.7124381065368652,0.7059546113014221,0.0,0.6139512062072754,0.0,0.0,10.0,23.0,5.0,2.0,0.0684999972581863,0.2940571010112762,-5.940202236175537
AEEACPFQFRGUSY-UHFFFAOYSA-N,AEEACPFQFRGUSY,CCOc1cc(C2NC(=O)NC2=O)ccc1O,geom_drugs,True,batch6,-5.422005653381348,0.4000109434127807,1.8416950702667236,3.0632951259613037,2.5472538471221924,0.7298064231872559,1.0,0.7676295638084412,0.8235294222831726,0.0,2.3280277252197266,0.0,0.027724090963602,1.8747321367263792,0.5720716118812561,0.0430079698562622,0.3301869928836822,1.0,0.2750170826911926,6.0,13.0,5.0,2.0,0.3841666579246521,0.1242833957076072,-5.422005653381348
AEFIRBXSHOOPQH-UHFFFAOYSA-N,AEFIRBXSHOOPQH,O=C(Nc1ccccn1)c1onc2c1CCCC2,geom_drugs,True,batch6,-5.428597927093506,0.3517445027828216,1.7316769361495972,1.4054436683654783,3.0723536014556885,0.7743942737579346,1.0,0.8973469734191895,0.7222222089767456,0.0,2.345184326171875,0.0,0.0,1.8356808423995972,0.5364856719970703,0.0,0.5378936529159546,1.0,0.5746529698371887,5.0,17.0,4.0,2.0,0.1069333329796791,0.1599189639091491,-5.428597927093506
AEGPPEKTVKFZNH-UHFFFAOYSA-N,AEGPPEKTVKFZNH,O=C(NCc1ccccc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-5.5612616539001465,0.2622580230236053,2.1852357387542725,3.6032838821411137,2.4002976417541504,0.954465925693512,1.0,1.0,0.75,0.0,2.349050998687744,0.0,0.0,3.777107000350952,0.2622905671596527,0.0,0.2739258110523224,0.0,0.0,9.0,25.0,2.0,1.0,0.0,0.999643087387085,-5.5612616539001465
AEHPFZBWBJOWJB-UHFFFAOYSA-N,AEHPFZBWBJOWJB,CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccco1,geom_drugs,True,batch6,-4.665424346923828,0.146215483546257,6.064298629760742,6.375014305114746,1.240638256072998,1.0405161380767822,0.6541399955749512,0.5722878575325012,0.2916666567325592,2.0,1.8010650873184204,0.0,0.0,4.898481845855713,0.3961814343929291,0.0,1.0,0.0,0.0,0.0,11.0,1.0,2.0,0.0085000004619359,0.364457368850708,-4.665424346923828
AEMOIEFXJOOMBB-UHFFFAOYSA-N,AEMOIEFXJOOMBB,O=C(NCCc1ccc(Cl)cc1)c1cnccn1,geom_drugs,True,batch6,-5.17641544342041,0.3199836909770965,1.3723782300949097,1.0464115142822266,2.61370587348938,0.8173763155937195,1.0,0.9929835200309752,0.8333333134651184,0.0,2.3336503505706787,0.0,0.0,2.5354418754577637,0.9500394463539124,0.0,1.0,0.0,0.0,8.0,18.0,4.0,1.0,0.0,0.1594647169113159,-5.17641544342041
AEYCIXISPCIJFR-GZTJUZNOSA-N,AEYCIXISPCIJFR,Cc1ccccc1N/N=C/c1ccc(C#N)cc1,geom_drugs,True,batch6,-5.612902641296387,0.3147962689399719,0.7279071807861328,1.2958309650421145,2.987783670425415,0.8103799223899841,1.0,1.0,0.7777777910232544,1.0,2.0181446075439453,0.0,0.0,3.746346950531006,0.2991023063659668,0.0,0.1868311017751693,1.0,0.3418013155460357,4.0,17.0,2.0,0.0,0.0,0.1385700553655624,-5.612902641296387
AFFPOPBALICLBX-UHFFFAOYSA-N,AFFPOPBALICLBX,O=C(Nc1ccc2c(c1)CCC2)c1cnc(Cl)c(Cl)c1,geom_drugs,True,batch6,-5.883796691894531,0.2755232155323028,2.773094654083252,4.0339131355285645,2.9255716800689697,0.9043727517127992,1.0,0.9711086750030518,0.6000000238418579,0.0,2.170154333114624,0.0,0.0,4.786064624786377,0.0,0.0,0.6216472387313843,0.0,0.0,3.0,19.0,2.0,0.0,0.0,0.165225476026535,-5.883796691894531
AFMKTQHRDBNAKW-UHFFFAOYSA-N,AFMKTQHRDBNAKW,Cc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1,geom_drugs,True,batch6,-5.910504341125488,0.2753159701824188,0.4469434320926666,1.98882520198822,3.202306747436523,0.9049749374389648,1.0,1.0,0.8947368264198303,0.0,2.2691738605499268,0.0,0.0,1.3069751262664795,0.6722936630249023,0.0,1.0,0.0,0.0,4.0,22.0,3.0,0.0,0.0,0.3646318614482879,-5.910504341125488
AFMVEMRZVUFJST-UHFFFAOYSA-N,AFMVEMRZVUFJST,Cc1nnc(NC(=O)c2csc3c2CCCC3)s1,geom_drugs,True,batch6,-4.76957893371582,0.2773474752902984,3.0929572582244873,3.825870513916016,1.862552523612976,0.8347526788711548,0.8742992281913757,0.520400881767273,0.6111111044883728,0.0,2.254662275314331,0.0,0.0,3.869044780731201,0.3040898144245147,0.0,0.3948705494403839,0.0,0.0,2.0,9.0,4.0,0.0,0.0,0.1518470793962478,-4.76957893371582
AFOQMRJBZMTIOM-UHFFFAOYSA-N,AFOQMRJBZMTIOM,O=C1CN(C(=O)c2ccccc2F)C(c2ccc(F)cc2)c2cc(Br)ccc2N1,geom_drugs,True,batch6,-4.527746677398682,0.2211018502712249,5.358636379241943,5.155365467071533,0.3380089700222015,1.2287884950637815,0.8842851519584656,0.8227894902229309,0.3448275923728943,0.0,2.1347148418426514,0.0,0.0,5.721617698669434,0.5453792214393616,0.0,0.6872847080230713,0.0,0.0,4.0,13.0,1.0,2.0,0.0,0.1515704989433288,-4.527746677398682
AGANRNMZWOEHGK-UHFFFAOYSA-N,AGANRNMZWOEHGK,NC(=O)c1ncc(C(F)(F)F)cc1Oc1cccnc1,geom_drugs,True,batch6,-5.138251781463623,0.265519917011261,4.331957817077637,5.427343845367432,2.362508535385132,0.7880716919898987,0.7375104427337646,0.6201061010360718,0.449999988079071,1.0,1.882441163063049,0.0,2.550529825384729e-05,7.886166572570801,0.0,0.0123581755906343,0.5513684749603271,0.0,0.0,2.0,11.0,2.0,2.0,0.1206666678190231,0.1708868145942688,-5.138251781463623
AGEDVVGOMZYBHF-UHFFFAOYSA-N,AGEDVVGOMZYBHF,COCCNC(=S)Nc1cccc2cnccc12,geom_drugs,True,batch6,-4.698312759399414,0.3035063445568084,3.4408364295959473,2.4359982013702393,1.3939868211746216,0.8435842394828796,1.0,0.7976417541503906,0.6666666865348816,0.0,2.4094560146331787,0.0,0.0,0.897718608379364,0.8594725728034973,0.0,1.0,1.0,0.3418014943599701,8.0,16.0,3.0,3.0,0.0,0.1623893827199936,-4.698312759399414
AGEDXJOYWDYTTN-UHFFFAOYSA-N,AGEDXJOYWDYTTN,CCN(CC)CC(=O)c1c[nH]c2ccc(C)cc12,geom_drugs,True,batch6,-6.087252616882324,0.3208151161670685,0.8070287108421326,1.4922808408737185,3.3299288749694824,0.8811182975769043,1.0,1.0,0.8888888955116272,1.0,1.8106000423431396,0.0,0.1028310805559158,2.338590621948242,0.7699028253555298,0.1237909421324729,1.0,0.0,0.0,4.0,24.0,3.0,2.0,0.0,0.1251349300146103,-6.087252616882324
AGIMVGZHZFGCPC-UHFFFAOYSA-N,AGIMVGZHZFGCPC,Cc1cc(S(=O)(=O)Nc2cccnc2)c(Cl)cc1Cl,geom_drugs,True,batch6,-4.0913190841674805,0.2611233592033386,3.898549795150757,3.0311241149902344,0.6740975975990295,0.8766451478004456,0.9384523034095764,0.6460495591163635,0.5789473652839661,1.0,1.993022918701172,0.0,0.0,3.3335986137390137,0.6981609463691711,0.0,0.1513038277626037,1.0,0.9756189584732056,8.0,12.0,3.0,0.0,0.0,0.1450892388820648,-4.0913190841674805
AGLWYFYYLJIZHI-VIZOYTHASA-N,AGLWYFYYLJIZHI,Oc1ccc(/C=N/Nc2nccnc2Cl)cc1,geom_drugs,True,batch6,-6.089317321777344,0.354567289352417,2.219712972640991,1.825085163116455,1.9250164031982424,0.7416774034500122,0.9861504435539246,0.7198113203048706,0.7058823704719543,2.0,1.719032883644104,0.0,0.0,2.753136157989502,0.7742345333099365,0.0,1.0,0.0,0.0,3.0,12.0,4.0,1.0,0.1386666595935821,0.1798083484172821,-6.089317321777344
AGODMOHWZKRIGR-UHFFFAOYSA-N,AGODMOHWZKRIGR,Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1Cl,geom_drugs,True,batch6,-6.3525285720825195,0.3707970082759857,2.9964044094085693,4.045406341552734,2.20849347114563,0.7409031987190247,1.0,0.93301922082901,0.6470588445663452,1.0,1.9522331953048704,0.0,0.0047631138004362,6.159990310668945,0.4006114900112152,0.0425758548080921,0.686461329460144,0.0,0.0,5.0,17.0,1.0,1.0,0.0591666661202907,0.3362610042095184,-6.3525285720825195
AGRABUSMABCYTG-UHFFFAOYSA-N,AGRABUSMABCYTG,Cc1n[nH]c(=O)nc1NC(C)c1ccccc1,geom_drugs,True,batch6,-5.621931076049805,0.3383778631687164,3.463225841522217,4.037601947784424,1.3491965532302856,0.766508936882019,1.0,0.8973469734191895,0.6470588445663452,2.0,1.7481530904769895,0.0,0.0008229308295994,6.865049839019775,0.0681998953223228,0.0472953394055366,0.3350880444049835,0.0,0.0,8.0,18.0,2.0,1.0,0.0711333304643631,0.1512626409530639,-5.621931076049805
AGSYTLRIJJLEOI-UHFFFAOYSA-N,AGSYTLRIJJLEOI,O=c1ccnc(Nc2ccc3c(c2)OCCO3)[nH]1,geom_drugs,True,batch6,-6.205415725708008,0.3679372072219848,1.7278211116790771,2.9254143238067627,3.0992579460144043,0.7417921423912048,1.0,0.8454599976539612,0.7222222089767456,1.0,1.9889817237854004,0.0,0.0,7.343240737915039,0.0,0.0,0.422848641872406,0.0,0.0,3.0,16.0,4.0,2.0,0.180444449186325,0.1220795214176178,-6.205415725708008
AHFFQKDYYDPBCG-UHFFFAOYSA-N,AHFFQKDYYDPBCG,CCc1cccc(C)c1NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,geom_drugs,True,batch6,-4.050655841827393,0.2197471410036087,5.502878189086914,5.369483470916748,0.7285230755805969,1.2224229574203491,0.9588425755500792,0.8714034557342529,0.3846153914928436,2.0,1.9009602069854736,0.0,0.0,8.908731460571289,0.2321866899728775,0.0,0.7889472842216492,0.0,0.0,8.0,16.0,1.0,2.0,0.0,0.2723636627197265,-4.050655841827393
AHJWIIYRDPNTIG-UHFFFAOYSA-N,AHJWIIYRDPNTIG,Cc1ccc2nc(-c3ccncc3)c(NC3CCCC3)n2c1,geom_drugs,True,batch6,-5.127267837524414,0.2560016512870788,3.5334842205047607,4.178947925567627,1.7178651094436646,0.9972186088562012,1.0,0.9929835200309752,0.6363636255264282,0.0,2.255650758743286,0.0,0.0,3.2456090450286865,0.6482593417167664,0.0,1.0,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.2705282866954803,-5.127267837524414
AHMACNTYWDYETJ-UHFFFAOYSA-N,AHMACNTYWDYETJ,Cc1c(Cl)ccc(S(=O)(=O)Nc2cccnc2)c1Cl,geom_drugs,True,batch6,-4.129977703094482,0.2549085021018982,3.722597599029541,4.168117523193359,1.6603931188583374,0.8760430216789246,0.91250878572464,0.6201061010360718,0.5789473652839661,1.0,1.8773090839385984,0.0,0.0,4.617562294006348,0.373027503490448,0.0,0.3747855126857757,0.0,0.0,3.0,11.0,3.0,0.0,0.0,0.1668373793363571,-4.129977703094482
AHRIUVXVJYPBNU-UHFFFAOYSA-N,AHRIUVXVJYPBNU,Clc1cc(Br)ccc1OCCCn1ccnc1,geom_drugs,True,batch6,-6.246850967407227,0.3164592385292053,0.5789576172828674,2.2111332416534424,3.1063880920410156,0.8270394206047058,1.0,1.0,1.0,0.0,2.1752946376800537,0.0,0.0063231661915779,6.501762866973877,0.0,0.1930167526006698,0.3597198724746704,0.0,0.0,8.0,25.0,3.0,1.0,0.0,0.225358709692955,-6.246850967407227
AIGFIFAQCKBGFS-UHFFFAOYSA-N,AIGFIFAQCKBGFS,Cc1cccc(NC(=O)Nc2cnccn2)c1C,geom_drugs,True,batch6,-5.712925910949707,0.3310047686100006,2.8932929039001465,4.311999320983887,2.2513434886932373,0.7976200580596924,1.0,0.8973469734191895,0.6666666865348816,1.0,1.9056880474090576,0.0,0.0156331956386566,4.402680397033691,0.2253632396459579,0.0448872447013855,0.5836769938468933,0.0,0.0,4.0,18.0,3.0,0.0,0.0690999999642372,0.1229683682322502,-5.712925910949707
AIINGFYSVHNOOZ-UHFFFAOYSA-N,AIINGFYSVHNOOZ,NC(=O)c1nn(-c2ccccc2)c(=O)cc1O,geom_drugs,True,batch6,-6.579470157623291,0.4032607078552246,2.189722776412964,1.595888376235962,2.0355067253112793,0.6955698728561401,1.0,0.8932783007621765,0.7647058963775635,1.0,1.892876148223877,0.0,0.0,2.1788196563720703,0.4926984310150146,0.0,0.5565765500068665,0.0,0.0,3.0,16.0,3.0,2.0,0.3184166550636291,0.1565468907356262,-6.579470157623291
AIMFCDHYNDTWTE-UHFFFAOYSA-N,AIMFCDHYNDTWTE,COc1ccc(Oc2cc(Cl)nc(N)n2)cc1,geom_drugs,True,batch6,-5.7418599128723145,0.3652757704257965,1.844162344932556,3.1589787006378174,2.60738754272461,0.745089590549469,1.0,0.8932783007621765,0.8235294222831726,1.0,1.8469898700714111,0.0,0.0,4.310697555541992,0.2444666624069214,0.0,0.7789989113807678,0.0,0.0,3.0,16.0,4.0,3.0,0.13680000603199,0.1407548487186432,-5.7418599128723145
AIOHQVRYRUWFNJ-UHFFFAOYSA-N,AIOHQVRYRUWFNJ,CCNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2,geom_drugs,True,batch6,-6.581088542938232,0.2856201827526092,1.9446189403533936,2.089775562286377,3.044482946395874,0.8578924536705017,1.0,1.0,0.7777777910232544,1.0,1.8140721321105957,0.0,0.0,3.9862565994262695,0.5075646042823792,0.0,0.4350727200508117,0.0,0.0,7.0,25.0,2.0,2.0,0.0,0.1940305382013321,-6.581088542938232
AJCFKFMOHAFVQG-UHFFFAOYSA-N,AJCFKFMOHAFVQG,CC12CC(NC(=O)N1Cc1ccccc1)c1ccccc1O2,geom_drugs,True,batch6,-6.88892936706543,0.2756601274013519,0.0412593409419059,1.7335139513015747,3.4031760692596436,0.9656201004981996,1.0,1.0,0.9545454382896424,0.0,2.228564739227295,0.0,0.0342352576553821,2.282600164413452,0.9528571963310242,0.0422524251043796,0.5464560389518738,0.0,0.0,11.0,29.0,4.0,2.0,0.0,0.1518901586532592,-6.88892936706543
AJLJNNSPZDHEPW-UHFFFAOYSA-N,AJLJNNSPZDHEPW,CC(SCc1ccccc1)C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch6,-5.427096366882324,0.2526115179061889,4.946646213531494,6.344250679016113,2.3513567447662354,0.9355412125587464,0.9849061965942384,0.8973469734191895,0.5,1.0,1.824716091156006,0.0,0.0,6.687392711639404,0.0847497731447219,0.0,0.1427256166934967,0.0,0.0,4.0,18.0,0.0,0.0,0.0,0.1836463212966919,-5.427096366882324
AJMSAWCTPSTGOD-UHFFFAOYSA-N,AJMSAWCTPSTGOD,CC(C)CCNC(=O)c1csc2c1CCCCC2,geom_drugs,True,batch6,-5.030404090881348,0.2657572329044342,3.28440523147583,4.0067572593688965,1.6954402923583984,0.9381505250930786,1.0,1.0,0.6111111044883728,0.0,2.254647970199585,0.0,0.0,3.637096881866455,0.3484540581703186,0.0,0.0164852086454629,0.0,0.0,9.0,22.0,2.0,1.0,0.0,0.1733963340520858,-5.030404090881348
AJODUIJBQGUDDU-UHFFFAOYSA-N,AJODUIJBQGUDDU,O=C(CNc1ccccc1)NN=C1CCCC1,geom_drugs,True,batch6,-4.484981536865234,0.3093240857124328,3.4644384384155273,3.524108409881592,1.0643415451049805,0.802150547504425,0.9546669721603394,0.7498234510421753,0.5882353186607361,1.0,1.9153711795806885,0.0,0.0,4.483998775482178,0.2872568666934967,0.0,0.5511231422424316,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.1570122390985489,-4.484981536865234
AJZBRFCOAQOVBU-UHFFFAOYSA-N,AJZBRFCOAQOVBU,Cc1nn(C)cc1S(=O)(=O)Nc1ccccc1Br,geom_drugs,True,batch6,-4.825460910797119,0.2908329665660858,2.98862886428833,3.733987331390381,1.6530617475509644,0.8456200957298279,0.9539913535118104,0.7230842709541321,0.6111111044883728,0.0,2.244417190551758,0.0,0.0,5.103796005249023,0.1234202608466148,0.0,0.7946361899375916,0.0,0.0,7.0,12.0,2.0,0.0,0.0265999995172023,0.2064633667469024,-4.825460910797119
AKGLOEGERQLNQA-UHFFFAOYSA-N,AKGLOEGERQLNQA,CC1=NN(C(=O)c2nn(C)cc2Br)C(O)(C(F)(F)F)C1,geom_drugs,True,batch6,-5.746584415435791,0.2934322953224182,1.4567261934280396,1.05990469455719,2.5148026943206787,0.8464516401290894,1.0,0.9455856084823608,0.8999999761581421,1.0,2.072540760040283,0.0,0.0034908140078186,2.7587358951568604,0.0,0.0073298909701406,0.5469468832015991,0.0,0.0,6.0,17.0,6.0,1.0,0.178666666150093,0.2671212255954742,-5.746584415435791
AKHFEMBMIPNCMV-JXTNESPGSA-N,AKHFEMBMIPNCMV,O=C(N/N=C/C(Cl)=C\c1ccccc1)c1ccco1,geom_drugs,True,batch6,-5.601958274841309,0.2762703001499176,4.331771373748779,5.1819539070129395,3.4159324169158936,0.844473123550415,0.93301922082901,0.93301922082901,0.5263158082962036,1.0,2.0421578884124756,0.0,4.9989357648883015e-05,8.15771198272705,0.0,0.0466153100132942,0.2011903673410415,0.0,0.0,4.0,17.0,0.0,0.0,0.0,0.127043530344963,-5.601958274841309
AKIILAMHSHFHBU-UHFFFAOYSA-N,AKIILAMHSHFHBU,O=C1CN(C(=O)c2ccccc2)C(c2ccc(F)cc2)c2cc(Br)ccc2N1,geom_drugs,True,batch6,-4.597017288208008,0.1961955726146698,5.431333065032959,5.214839935302734,0.1900121718645095,1.2104946374893188,0.7845799326896667,0.7230842709541321,0.3214285671710968,0.0,2.1243185997009277,0.0,0.0,5.761020183563232,0.6096161007881165,0.0,0.7443056106567383,0.0,0.0,6.0,12.0,1.0,2.0,0.0,0.207758828997612,-4.597017288208008
AKPJLXHDLXRGMI-UHFFFAOYSA-N,AKPJLXHDLXRGMI,Cc1cc(Br)ccc1NC(=S)NCCc1ccccc1,geom_drugs,True,batch6,-5.943981170654297,0.2459471821784973,2.4134538173675537,2.176398515701294,2.684727430343628,0.997734785079956,1.0,0.9970521926879884,0.6499999761581421,1.0,1.860188603401184,0.0,0.0,2.04404354095459,0.530714213848114,0.0,0.7639755010604858,0.0,0.0,8.0,20.0,2.0,2.0,0.0,0.3052738606929779,-5.943981170654297
AKPUNTHMGYWNPF-UHFFFAOYSA-N,AKPUNTHMGYWNPF,CN1CCC(N(C)C(=S)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch6,-6.134790897369385,0.3285092115402221,0.9748504757881165,1.5849559307098389,3.383627653121948,0.9364874362945556,1.0,1.0,0.7894737124443054,0.0,2.32459020614624,0.0,0.1385648101568222,2.9128425121307373,0.6976117491722107,0.1414509564638137,1.0,0.0,0.0,10.0,24.0,3.0,3.0,0.0,0.1889276057481765,-6.134790897369385
AKUMXPMEIFGRPN-UHFFFAOYSA-N,AKUMXPMEIFGRPN,CCCOc1ccc(C2CC(=O)NC2=O)cc1,geom_drugs,True,batch6,-5.91823148727417,0.3497373461723327,1.2497568130493164,1.243498921394348,2.532021760940552,0.7769462466239929,1.0,0.94516521692276,0.8235294222831726,0.0,2.2873902320861816,0.0,0.0,3.5676114559173584,0.0,0.0,0.5062105059623718,0.0,0.0,2.0,17.0,4.0,1.0,0.0,0.156086266040802,-5.91823148727417
AKVYFGOSSDGFFJ-UHFFFAOYSA-N,AKVYFGOSSDGFFJ,CC(CC(=O)NCc1cccnc1)c1ccccc1,geom_drugs,True,batch6,-5.682680130004883,0.278111457824707,0.6970252990722656,1.3674540519714355,2.9934346675872803,0.8971469402313232,1.0,1.0,0.8421052694320679,0.0,2.301968574523926,0.0,0.0,1.923483729362488,0.3249563872814178,0.0,0.9321325421333312,0.0,0.0,4.0,26.0,2.0,1.0,0.0,0.2096020430326461,-5.682680130004883
ALBKHQUDALGCBR-JYRVWZFOSA-N,ALBKHQUDALGCBR,O=C1NC(=Nc2cccnc2)S/C1=C\c1cccc(F)c1,geom_drugs,True,batch6,-6.565126895904541,0.2649671137332916,3.689800262451172,3.1565160751342773,2.669860601425171,0.883584201335907,0.9659140110015868,0.6938678622245789,0.5714285969734192,1.0,1.746592402458191,0.0,0.0,4.351374626159668,0.5924599170684814,0.0,0.5155298113822937,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.1373505145311355,-6.565126895904541
ALSXCSXMEYZOQZ-UHFFFAOYSA-N,ALSXCSXMEYZOQZ,NP(=O)(OCC(F)(F)F)Oc1cccc2ccccc12,geom_drugs,True,batch6,-5.1412577629089355,0.3073605000972748,2.8491387367248535,4.251950740814209,2.4117093086242676,0.8422365784645081,1.0,0.6983569264411926,0.699999988079071,0.0,2.110325574874878,0.0,0.0068221767432987,2.1041369438171387,0.0,0.0184221677482128,0.186379387974739,0.0,0.0,2.0,13.0,4.0,1.0,0.0258333329111337,0.1727079153060913,-5.1412577629089355
AMQZMETZADSNTI-AATRIKPKSA-N,AMQZMETZADSNTI,O=C1CC(/C=C/c2ccncc2)=Nc2ccccc2N1,geom_drugs,True,batch6,-5.661259174346924,0.295112282037735,4.038883686065674,3.381428480148315,0.9593008160591124,0.8588674068450928,1.0,0.9192217588424684,0.6000000238418579,0.0,2.106116771697998,0.0,0.0,3.2771244049072266,0.6112108826637268,0.0,0.7248058915138245,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1543135643005371,-5.661259174346924
AMTQBAMFZLFQDW-BENRWUELSA-N,AMTQBAMFZLFQDW,C/C(=C(\C#N)C(=O)NC1CCCCC1)N(C)C,geom_drugs,True,batch6,-4.168498992919922,0.2933353781700134,0.6036512851715088,2.169752836227417,3.24294114112854,0.8623369336128235,1.0,1.0,1.0,0.0,2.2003681659698486,0.0,0.0,2.43423843383789,0.0,0.0,0.5682911276817322,0.0,0.0,12.0,31.0,4.0,2.0,0.0,0.6266190409660339,-4.168498992919922
AMVWDBWXZAUHFB-UHFFFAOYSA-N,AMVWDBWXZAUHFB,O=C(NC(Oc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1,geom_drugs,True,batch6,-4.958661079406738,0.1939889192581176,3.9732859134674072,4.859199047088623,1.8596513271331787,0.9914551973342896,0.7893974184989929,0.6460495591163635,0.4285714328289032,1.0,1.8215975761413576,0.0,0.0,4.152625560760498,0.2430514693260193,0.0,0.5816545486450195,0.0,0.0,3.0,12.0,2.0,0.0,0.0,0.2030320614576339,-4.958661079406738
ANFGFBGFAXCROQ-UHFFFAOYSA-N,ANFGFBGFAXCROQ,O=C1CN=C(c2ccc(Br)cc2)c2oc3ccccc3c2N1,geom_drugs,True,batch6,-5.562456130981445,0.2490117847919464,4.0190815925598145,4.989529132843018,1.824629306793213,0.9375770688056946,0.9724730849266052,0.7676295638084412,0.5454545617103577,1.0,1.9390227794647217,0.0,0.0,5.180176258087158,0.4146737158298492,0.0,0.8061838746070862,0.0,0.0,4.0,13.0,3.0,2.0,0.0,0.1714053153991699,-5.562456130981445
ANMQEQOHVGUPFO-XNTDXEJSSA-N,ANMQEQOHVGUPFO,O=C(N/N=C/c1cccnc1)C1CCCCC1,geom_drugs,True,batch6,-5.444790840148926,0.265818178653717,3.529728889465332,4.593616485595703,2.445930004119873,0.8028674125671387,0.7827182412147522,0.5722878575325012,0.529411792755127,1.0,1.970954656600952,0.0,0.0,5.962881088256836,0.190321072936058,0.0,0.7311727404594421,0.0,0.0,3.0,11.0,3.0,0.0,0.0,0.1479284316301345,-5.444790840148926
ANSXVBZJJMRUEA-UHFFFAOYSA-N,ANSXVBZJJMRUEA,CCN(CC)CCN(CC)Cc1ccccc1Br,geom_drugs,True,batch6,-6.12959623336792,0.3083869814872741,1.3123940229415894,2.73197078704834,2.4556727409362793,1.000602126121521,1.0,1.0,0.8333333134651184,0.0,2.263641357421875,0.0,0.1171883791685104,3.0162229537963867,0.6999394297599792,0.1181820482015609,1.0,0.0,0.0,11.0,29.0,2.0,1.0,0.0,0.148623451590538,-6.12959623336792
AODUIAGAJDMVAK-WJDWOHSUSA-N,AODUIAGAJDMVAK,CN(C)c1ccc(/C=N\Nc2ccccn2)cc1,geom_drugs,True,batch6,-6.392247200012207,0.3096024990081787,0.2698411047458648,1.962400197982788,3.355262756347656,0.8334050178527832,1.0,1.0,1.0,0.0,2.180602788925171,0.0,0.0,2.485834836959839,0.8686695098876953,0.0,0.2314777821302414,1.0,0.9992504119873048,13.0,28.0,4.0,1.0,0.0,0.348247766494751,-6.392247200012207
AOFVVPVVGXKAKD-UHFFFAOYSA-N,AOFVVPVVGXKAKD,Cc1ccc(NC(=O)C2(c3ccccc3)CCCC2)nc1,geom_drugs,True,batch6,-4.8176093101501465,0.2585841417312622,3.275254726409912,4.445196151733398,2.648920774459839,0.9764014482498168,1.0,0.9192217588424684,0.6190476417541504,0.0,2.1825501918792725,0.0,0.0,4.185117244720459,0.2983451783657074,0.0,0.4940539896488189,0.0,0.0,4.0,17.0,3.0,0.0,0.0,0.1416291296482086,-4.8176093101501465
AONQMPSQRQVOAK-UHFFFAOYSA-N,AONQMPSQRQVOAK,Cc1ccc(C(C)(C)C)c(OCCN2CCCC2)c1,geom_drugs,True,batch6,-4.108939170837402,0.1900004744529724,4.920856952667236,5.939430236816406,2.6167917251586914,0.9959282875061036,0.7716982960700989,0.7716982960700989,0.4210526347160339,1.0,1.801496505737305,0.0,0.0020804046653211,6.933353424072266,0.0,0.1356653422117233,0.885562002658844,0.0,0.0,3.0,15.0,0.0,0.0,0.0,0.1622127741575241,-4.108939170837402
AONULZXDXUOQLH-UHFFFAOYSA-O,AONULZXDXUOQLH,CC([NH2+]Cc1ccc2c(c1)OCO2)c1ccccc1,geom_drugs,True,batch6,-6.239288330078125,0.3121687471866607,2.897409439086914,3.5191614627838135,1.611318588256836,0.8787096738815308,1.0,1.0,0.7368420958518982,1.0,2.0834543704986572,0.0,0.0812820941209793,4.667004585266113,0.4209420084953308,0.1392055302858352,1.0,0.0,0.0,6.0,20.0,3.0,3.0,0.0,0.1414109170436859,-6.239288330078125
AOQZGGKDWDGHHI-UHFFFAOYSA-O,AOQZGGKDWDGHHI,CN1CC[NH+](S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1,geom_drugs,True,batch6,-5.712160587310791,0.2774065732955932,1.1034775972366333,2.393756151199341,3.078865766525269,0.9474695324897766,1.0,1.0,0.761904776096344,0.0,2.2254433631896973,0.0,0.0305222999304533,2.6721768379211426,0.0,0.065447874367237,0.7610260248184204,0.0,0.0,6.0,22.0,4.0,1.0,0.0,0.3029671609401703,-5.712160587310791
AORADOSMPZNEAL-UHFFFAOYSA-N,AORADOSMPZNEAL,O=[N+]([O-])c1ccc(CN2CCCCCC2)cc1,geom_drugs,True,batch6,-5.843203067779541,0.3421193659305572,0.8477318286895752,2.4422388076782227,2.948281526565552,0.8131899833679199,1.0,1.0,0.8823529481887817,0.0,2.3445913791656494,0.0,0.0428344346582889,4.418107986450195,0.0,0.1241432577371597,1.0,0.0,0.0,5.0,23.0,4.0,0.0,0.0,0.130151093006134,-5.843203067779541
AORIQXYNAWCFHI-UHFFFAOYSA-N,AORIQXYNAWCFHI,Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)o1,geom_drugs,True,batch6,-5.5832600593566895,0.3171807825565338,3.1739742755889893,4.017426490783691,2.959911584854126,0.8069964051246643,1.0,0.8454599976539612,0.6842105388641357,1.0,1.922539472579956,0.0,0.0,5.442010402679443,0.2499799728393554,0.0,0.6944160461425781,0.0,0.0,3.0,16.0,4.0,3.0,0.0093333330005407,0.128643125295639,-5.5832600593566895
AOVGKYVCAAKLNO-UHFFFAOYSA-N,AOVGKYVCAAKLNO,S=C(NCc1ccccc1)NCc1ccccc1Cl,geom_drugs,True,batch6,-6.418497562408447,0.2700253129005432,1.8081248998641968,2.9103288650512695,3.11025071144104,0.9218064546585084,1.0,1.0,0.7894737124443054,0.0,2.231722593307495,0.0,0.0,3.466238498687744,0.3591513037681579,0.0,0.8037990927696228,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.3761441111564636,-6.418497562408447
AOWHRHSQRMKFBW-UHFFFAOYSA-N,AOWHRHSQRMKFBW,O=C(NCc1ccc2c(c1)OCO2)c1cccnc1,geom_drugs,True,batch6,-5.787384033203125,0.3305950164794922,1.9674901962280271,1.8516697883605957,3.0196523666381836,0.8022365570068359,1.0,0.8454599976539612,0.6842105388641357,0.0,2.2446935176849365,0.0,0.0,2.903193473815918,0.5792532563209534,0.0,0.563665509223938,0.0,0.0,3.0,16.0,4.0,3.0,0.006000000052154,0.124690368771553,-5.787384033203125
APLROQGNMZNGDV-UHFFFAOYSA-N,APLROQGNMZNGDV,O=C(Nc1ccc(Cl)cc1Cl)C1=Cc2ccccc2OC1,geom_drugs,True,batch6,-5.915215015411377,0.2682204246520996,2.0096595287323,3.2467269897460938,2.1534202098846436,0.9283440709114076,1.0,1.0,0.7142857313156128,0.0,2.425771951675415,0.0,0.0,2.907155990600586,0.0,0.0,0.6870021224021912,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1537985652685165,-5.915215015411377
APOIGZGQSRZXRJ-UHFFFAOYSA-N,APOIGZGQSRZXRJ,O=C(C1CC1)N1N=C(c2ccc(F)cc2)CC1(O)C(F)(F)F,geom_drugs,True,batch6,-5.641994953155518,0.2658939063549042,3.298241376876831,4.163112163543701,1.897107481956482,0.8993548154830933,0.99317866563797,0.8701874017715454,0.5454545617103577,1.0,1.7914952039718628,0.0,0.0006635616882704,5.9187164306640625,0.2716535925865173,0.0084221791476011,0.3798452019691467,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1534370481967926,-5.641994953155518
AQAHUNCWGUYMGM-UHFFFAOYSA-N,AQAHUNCWGUYMGM,Cc1ccc(C2CCN(C(=O)Nc3ccccc3)C2)cc1,geom_drugs,True,batch6,-5.793025970458984,0.2600132524967193,3.975411891937256,4.466062068939209,2.093325614929199,0.974709689617157,1.0,1.0,0.5714285969734192,0.0,2.146559953689575,0.0,0.0026294568087905,6.102128028869629,0.2482444941997528,0.0431857705116272,0.7236012816429138,0.0,0.0,3.0,24.0,1.0,1.0,0.0,0.1429877579212188,-5.793025970458984
AQERCXXEQQSGHI-UHFFFAOYSA-N,AQERCXXEQQSGHI,CCN1CCN(C(=S)NC(=O)c2cccs2)CC1,geom_drugs,True,batch6,-6.471531867980957,0.2872970998287201,1.7826429605484009,3.013218402862549,2.673868179321289,0.8947957158088684,1.0,0.94516521692276,0.8333333134651184,0.0,2.2467896938323975,0.0,0.0184502080082893,5.994396686553955,0.3427171111106872,0.1299615651369094,0.1328136175870895,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.194053903222084,-6.471531867980957
AQGYYNJTQZNQML-UHFFFAOYSA-N,AQGYYNJTQZNQML,O=C(CN1CCc2ccccc2C1)NC1CCCC1,geom_drugs,True,batch6,-5.748679161071777,0.2700253129005432,1.956337332725525,3.271214723587036,3.0758981704711914,0.9218064546585084,1.0,1.0,0.7368420958518982,0.0,2.1483142375946045,0.0,0.0,4.718297004699707,0.225561186671257,0.0,0.6774170994758606,0.0,0.0,4.0,23.0,3.0,0.0,0.0,0.1856109201908111,-5.748679161071777
AQKGMHKALMBSDU-UHFFFAOYSA-N,AQKGMHKALMBSDU,Cc1cc(C)c(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c(C)c1,geom_drugs,True,batch6,-6.384794235229492,0.2295130938291549,4.646173477172852,4.414392948150635,0.2036971151828766,1.035670280456543,0.93659245967865,0.8491533398628235,0.52173912525177,1.0,1.9957304000854492,0.0,0.0053761503659188,2.54158878326416,0.0,0.0119830863550305,0.6637133359909058,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.177981898188591,-6.384794235229492
AQOUFBQQWTWAOZ-UHFFFAOYSA-N,AQOUFBQQWTWAOZ,O=C(CC1=NC2(CCCC2)Cc2ccccc21)N1CCOCC1,geom_drugs,True,batch6,-4.36559534072876,0.2006196230649948,5.299707889556885,4.54750394821167,-0.220871552824974,1.075899600982666,0.8372625708580017,0.7757669687271118,0.3478260934352875,1.0,1.8086059093475344,0.0,0.0,5.137317657470703,0.7527226805686951,0.0,1.0,0.0,0.0,6.0,17.0,1.0,3.0,0.0,0.1898532807826995,-4.36559534072876
AQSPHXTXBCUXRV-UHFFFAOYSA-N,AQSPHXTXBCUXRV,Cc1ccc(CONC(=O)c2ccccc2)cc1,geom_drugs,True,batch6,-5.342127323150635,0.3047049641609192,1.2338008880615234,2.33337664604187,3.2763795852661133,0.8253476619720459,1.0,0.9711086750030518,0.7222222089767456,1.0,2.0602941513061523,0.0,0.0,3.76152229309082,0.0,0.0,0.7259613275527954,0.0,0.0,4.0,19.0,3.0,0.0,0.0,0.1638821810483932,-5.342127323150635
AQVNRQCOOXEVMG-UHFFFAOYSA-N,AQVNRQCOOXEVMG,CCN1CCCC1CNC(=O)c1ccccc1Cl,geom_drugs,True,batch6,-6.69423246383667,0.2974918782711029,1.2790217399597168,2.5067899227142334,3.096303701400757,0.8927025198936462,1.0,1.0,0.8333333134651184,0.0,2.193519115447998,0.0,0.0393202006816864,4.750332355499268,0.0,0.1434186846017837,0.949943482875824,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.1483293771743774,-6.69423246383667
AQZWUHCLIHPDCW-UHFFFAOYSA-N,AQZWUHCLIHPDCW,O=S(=O)(NC1CCCCCCC1)c1ccccc1F,geom_drugs,True,batch6,-5.515011310577393,0.2592490017414093,3.215907335281372,3.90990686416626,1.785953164100647,0.9245591163635254,1.0,1.0,0.6315789222717285,1.0,1.8639028072357176,0.0,0.0,5.134774684906006,0.3049335479736328,0.0,0.5218799114227295,0.0,0.0,8.0,24.0,2.0,0.0,0.0,0.144450157880783,-5.515011310577393
ARESBEWQNPJCFW-UHFFFAOYSA-N,ARESBEWQNPJCFW,Cc1csc(NC(=O)c2cc3c(s2)CCCCC3)n1,geom_drugs,True,batch6,-6.155839443206787,0.2651099860668182,3.759040117263794,4.664868354797363,3.060316801071167,0.9055770635604858,1.0,1.0,0.5789473652839661,1.0,1.8697580099105835,0.0,0.0,5.726175785064697,0.1170823276042938,0.0,0.5430541038513184,0.0,0.0,6.0,21.0,0.0,0.0,0.0,0.1393985897302627,-6.155839443206787
ARPJAYRTWFVXMT-RIYZIHGNSA-N,ARPJAYRTWFVXMT,CCCOc1c(Cl)cc(/C=N/O)cc1OCC,geom_drugs,True,batch6,-2.881133556365967,0.2503828406333923,4.420736789703369,5.309602737426758,1.837602138519287,0.8347813487052917,0.6637487411499023,0.520400881767273,0.4705882370471954,0.0,2.305030345916748,0.0,0.0570901855826377,2.2404892444610596,0.0757954642176628,0.1437311619520187,1.0,0.0,0.0,0.0,9.0,2.0,1.0,0.0,0.1102939918637275,-2.881133556365967
ARQWHKIUQXPZHS-UHFFFAOYSA-N,ARQWHKIUQXPZHS,CC(SC(=S)N(C)C)C(=O)c1cc(Br)ccc1O,geom_drugs,True,batch6,-5.469156742095947,0.2582433223724365,1.5462331771850586,2.8530664443969727,2.734166383743286,0.9282580614089966,1.0,0.9970521926879884,0.8333333134651184,1.0,1.8011772632598877,0.0,0.0,5.326803684234619,0.0997804477810859,0.0,0.2812980115413666,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.2567503154277801,-5.469156742095947
ASBWJERTCCTIMI-UHFFFAOYSA-N,ASBWJERTCCTIMI,O=S(=O)(NCCc1ccccc1)c1ccccc1,geom_drugs,True,batch6,-5.5262603759765625,0.3031086325645447,1.230833888053894,2.7109298706054688,3.0321667194366455,0.8442723751068115,1.0,1.0,0.8333333134651184,0.0,2.241039752960205,0.0,0.0,3.6079108715057377,0.0,0.0,0.8388170003890991,0.0,0.0,9.0,22.0,3.0,0.0,0.0,0.2509422302246094,-5.5262603759765625
ASDMBUDPVLVAHA-UHFFFAOYSA-N,ASDMBUDPVLVAHA,COc1ccc(N2CCc3c(C)nc4c(OC)cccc4c32)cc1,geom_drugs,True,batch6,-5.063099384307861,0.2532222270965576,4.439313888549805,3.351983070373535,1.650810718536377,1.0677849054336548,1.0,0.8973469734191895,0.4583333432674408,0.0,2.1206259727478027,0.0,0.0037252015899866,7.057416915893555,0.8558012843132019,0.1537053138017654,0.2944895923137665,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.1624533236026764,-5.063099384307861
ASEBMZBBCNIBHY-OQLLNIDSSA-N,ASEBMZBBCNIBHY,C=CCNC(=S)N/N=C/c1ccc(C)cc1C,geom_drugs,True,batch6,-3.5086755752563477,0.2989504337310791,1.198347091674805,0.9852172136306764,2.9233899116516113,0.8516702651977539,1.0,0.94516521692276,0.7647058963775635,0.0,2.1381683349609375,0.0,0.0,3.724637031555176,0.3892613351345062,0.0,0.2724925875663757,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1589000523090362,-3.5086755752563477
ASINSSNRTKKCSK-UHFFFAOYSA-O,ASINSSNRTKKCSK,CC1CC(C)C[NH+](CCOc2ccc(Br)cc2)C1,geom_drugs,True,batch6,-5.315759658813477,0.2648020982742309,2.2427117824554443,3.1959569454193115,2.085980176925659,0.9572473168373108,1.0,1.0,0.7222222089767456,0.0,2.181948661804199,0.0,0.006825759075582,6.173263072967529,0.1510242670774459,0.1244524493813514,0.0966712534427642,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.1795525401830673,-5.315759658813477
ATBRJEQNTZWUKN-UHFFFAOYSA-N,ATBRJEQNTZWUKN,Cc1nc2ccccc2n1C1CC(=O)N(N(C)C)C1=O,geom_drugs,True,batch6,-5.7378621101379395,0.2895195782184601,1.4367293119430542,2.7721893787384033,3.104083299636841,0.8832401633262634,1.0,1.0,0.8500000238418579,1.0,1.9219428300857544,0.0,0.0353010818362236,5.1604790687561035,0.2050949931144714,0.184551864862442,0.549031674861908,0.0,0.0,7.0,24.0,6.0,0.0,0.0,0.1420622169971466,-5.7378621101379395
ATDDRQWQGULLGK-UHFFFAOYSA-N,ATDDRQWQGULLGK,Cc1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1,geom_drugs,True,batch6,-5.597960472106934,0.3301788866519928,3.7539291381835938,4.361588478088379,1.8927912712097168,0.8084014058113098,1.0,0.7716982960700989,0.6111111044883728,1.0,1.988791823387146,0.0,0.0310947988182306,4.369842052459717,0.3021880388259887,0.043779831379652,0.6680328845977783,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1832758784294128,-5.597960472106934
ATFYDNSGKLEZDZ-UHFFFAOYSA-N,ATFYDNSGKLEZDZ,Cc1nn(C)cc1S(=O)(=O)Nc1ccc(F)c(F)c1,geom_drugs,True,batch6,-5.710583686828613,0.3219363689422607,1.827433466911316,3.217771530151367,2.7684245109558105,0.8145089745521545,1.0,0.8714034557342529,0.7894737124443054,0.0,2.189330577850342,0.0,0.0,2.298119306564331,0.8989921808242798,0.0,0.767525315284729,0.0,0.0,5.0,16.0,5.0,0.0,0.066500000655651,0.2436148673295974,-5.710583686828613
ATHVQYCGNGYNFY-UHFFFAOYSA-N,ATHVQYCGNGYNFY,O=C(NCCO)C1(c2ccc(Cl)cc2)CCCC1,geom_drugs,True,batch6,-5.391752243041992,0.2665746808052063,3.4932899475097656,3.862244129180908,1.600920796394348,0.8765017986297607,1.0,0.9808375239372252,0.6111111044883728,2.0,1.939758777618408,0.0,0.0,5.331588268280029,0.2654162049293518,0.0,0.7231959104537964,0.0,0.0,4.0,17.0,0.0,2.0,0.0,0.3936066627502441,-5.391752243041992
ATHVTSCOBPGKOI-UHFFFAOYSA-N,ATHVTSCOBPGKOI,CCCCN1CNC(=S)N(c2cc(C)ccc2C)C1,geom_drugs,True,batch6,-5.138306617736816,0.2488934248685836,3.76167368888855,3.9227564334869385,1.0116592645645142,0.9742795825004578,1.0,0.927359104156494,0.5789473652839661,1.0,2.0018768310546875,0.0,0.0,4.853434085845947,0.2736364603042602,0.0,0.7824227213859558,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1545320153236389,-5.138306617736816
ATOJWCANZMSLDN-UHFFFAOYSA-N,ATOJWCANZMSLDN,CCCC(=O)NC(Oc1ccccc1Cl)C(Cl)(Cl)Cl,geom_drugs,True,batch6,-4.159752368927002,0.2596485912799835,3.5416228771209717,4.385885715484619,1.5759841203689575,0.9693476557731628,1.0,0.9127959609031676,0.6315789222717285,0.0,2.28517484664917,0.0,0.0,3.328819751739502,0.5348780155181885,0.0,0.4803000688552856,0.0,0.0,10.0,17.0,3.0,1.0,0.0,0.1619783490896225,-4.159752368927002
ATPZHURJOQIFSO-UHFFFAOYSA-N,ATPZHURJOQIFSO,Cc1ccc(NC(=S)NN2CCN(C)CC2)cc1,geom_drugs,True,batch6,-5.616373538970947,0.2580474317073822,3.114820957183838,4.279993534088135,2.7577829360961914,0.8992401361465454,0.9984634518623352,0.8235852122306824,0.5555555820465088,2.0,1.7978214025497437,0.0,0.0024205634836107,6.833863735198975,0.0,0.1314188092947006,1.0,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1726462841033935,-5.616373538970947
ATQZVNGWOGNJEU-UHFFFAOYSA-N,ATQZVNGWOGNJEU,CC1CCCCN1c1ccc(N)cc1C(N)=O,geom_drugs,True,batch6,-5.021617412567139,0.2436469942331314,4.354748725891113,4.947259426116943,1.663973689079285,0.8169462084770203,0.7334886789321899,0.6201061010360718,0.4705882370471954,1.0,1.811600685119629,0.0,0.0,5.127183437347412,0.3753096163272857,0.0,0.8052662014961243,0.0,0.0,1.0,11.0,1.0,2.0,0.0514583326876163,0.1546185314655304,-5.021617412567139
ATVRZZZIXVDCMJ-UHFFFAOYSA-N,ATVRZZZIXVDCMJ,CN(C(=O)Nc1cnccc1C(F)(F)F)C1CCCCC1,geom_drugs,True,batch6,-5.560718536376953,0.278578370809555,2.0636308193206787,3.271317958831787,2.038640022277832,0.9330752491950988,1.0,0.9715290665626526,0.761904776096344,0.0,2.3206920623779297,0.0,0.0257376637309789,2.6621463298797607,0.8024392127990723,0.0276680160313844,0.5917374491691589,0.0,0.0,4.0,17.0,4.0,0.0,0.0,0.2561827003955841,-5.560718536376953
AUAPWQAQCKXSNC-UHFFFAOYSA-O,AUAPWQAQCKXSNC,Clc1cccc(Cl)c1OCCCC[NH+]1CCCCC1,geom_drugs,True,batch6,-6.029329299926758,0.2580983340740204,1.970129370689392,3.3146820068359375,2.229188919067383,0.991741955280304,1.0,1.0,0.7368420958518982,0.0,2.2916040420532227,0.0,0.0033151300158351,6.618391990661621,0.2764921188354492,0.1230997368693351,0.2906050980091095,0.0,0.0,3.0,25.0,1.0,1.0,0.0,0.1667073369026184,-6.029329299926758
AUECHIJNWUINNU-UHFFFAOYSA-N,AUECHIJNWUINNU,CCOC(=O)C1CCCN(Cc2c(F)cccc2Cl)C1,geom_drugs,True,batch6,-6.216592788696289,0.2669257819652557,2.6493821144104004,3.9564809799194336,2.820330858230591,0.9607168436050416,1.0,1.0,0.6499999761581421,0.0,2.330124855041504,0.0,0.0129488315433263,5.376651763916016,0.0,0.0846568495035171,0.6068823337554932,0.0,0.0,5.0,22.0,1.0,0.0,0.0,0.4169649481773376,-6.216592788696289
AUEXQPCHKRYUMR-UHFFFAOYSA-N,AUEXQPCHKRYUMR,CC(C)CCNC(=O)c1ccc2nc[nH]c2c1,geom_drugs,True,batch6,-5.676511287689209,0.3204289078712463,1.5101872682571411,2.895693778991699,2.7218222618103027,0.8024659752845764,1.0,1.0,0.8235294222831726,1.0,1.8140897750854492,0.0,0.0,2.540578603744507,0.8455589413642883,0.0,1.0,0.0,0.0,10.0,26.0,2.0,2.0,0.0,0.1032056212425232,-5.676511287689209
AUHKOCABXJMFIL-UHFFFAOYSA-N,AUHKOCABXJMFIL,O=C(Nc1ccccc1)N1CCC2(CC1)OCCO2,geom_drugs,True,batch6,-5.674361705780029,0.3095327615737915,2.538485527038574,3.810837745666504,2.0880634784698486,0.8633404970169067,1.0,0.9751774072647096,0.7368420958518982,0.0,2.3359508514404297,0.0,0.0371165461838245,3.9252328872680664,0.361444741487503,0.0423324331641197,0.5327844619750977,0.0,0.0,8.0,20.0,5.0,4.0,0.0,0.1375102251768112,-5.674361705780029
AUKGEVZMXPNOHI-UHFFFAOYSA-N,AUKGEVZMXPNOHI,CC(C)c1ccc(NC(=O)c2ccc(Br)o2)cc1,geom_drugs,True,batch6,-5.512447834014893,0.2959206998348236,2.511465311050415,3.669149875640869,2.934056282043457,0.8573189973831177,1.0,1.0,0.6666666865348816,0.0,2.1386165618896484,0.0,0.0,4.969931125640869,0.1645130813121795,0.0,0.7258011102676392,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1870656907558441,-5.512447834014893
AUOUNAZCYPRIAZ-UHFFFAOYSA-N,AUOUNAZCYPRIAZ,Cc1ccc(NC(=S)N2CCN(C(=O)c3ccccc3)CC2)c(C)c1,geom_drugs,True,batch6,-6.598136901855469,0.2401017546653747,3.4571893215179443,3.9203054904937744,2.0298800468444824,1.1841720342636108,1.0,1.0,0.6000000238418579,1.0,1.968469738960266,0.0,0.0,2.7349185943603516,0.0,0.0,0.5238922834396362,0.0,0.0,6.0,25.0,3.0,2.0,0.0,0.1870126277208328,-6.598136901855469
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AXCYWNLWVPUHFF-UHFFFAOYSA-N,AXCYWNLWVPUHFF,CCCNC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,geom_drugs,True,batch6,-4.18026065826416,0.2430358976125717,4.201085567474365,5.122635841369629,2.0798654556274414,0.903885304927826,0.8686391115188599,0.6022999882698059,0.449999988079071,0.0,2.2719502449035645,0.0,0.0004092709568794,6.460937023162842,0.2919049859046936,0.0116837248206138,0.7204602956771851,0.0,0.0,4.0,14.0,4.0,0.0,0.0,0.1206918582320213,-4.18026065826416
AXFJXTCXJYQAFH-UHFFFAOYSA-N,AXFJXTCXJYQAFH,COC(=O)c1cccc(NC(=S)N2CCCCC2)c1,geom_drugs,True,batch6,-4.700585842132568,0.2495187222957611,3.540739059448242,4.286355018615723,2.842374086380005,0.913175642490387,0.9709548354148864,0.7716982960700989,0.5789473652839661,2.0,2.059244155883789,0.0,0.0092469854280352,0.6590682864189148,0.9924182295799256,0.0464502163231372,1.0,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.2453980296850204,-4.700585842132568
AXIVEKSLVVRMNI-UHFFFAOYSA-N,AXIVEKSLVVRMNI,CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCC2)cc1,geom_drugs,True,batch6,-5.765090465545654,0.2457276731729507,3.5083093643188477,3.609768867492676,1.544492483139038,0.9998566508293152,1.0,1.0,0.6499999761581421,1.0,2.008084297180176,0.0,0.0,4.268392562866211,0.4776848256587982,0.0,0.7684305906295776,0.0,0.0,10.0,23.0,2.0,1.0,0.0,0.1723127216100692,-5.765090465545654
AXMGOWZVQOLCDR-KAMYIIQDSA-N,AXMGOWZVQOLCDR,O=C1NC(=Nc2ccccc2)S/C1=C\c1ccccc1,geom_drugs,True,batch6,-5.086938858032227,0.2492942214012146,4.097883224487305,3.7930006980896,0.5862860083580017,0.8787096738815308,0.8948096632957458,0.7198113203048706,0.5,1.0,1.958060383796692,0.0,0.0,6.005237579345703,0.2937061786651611,0.0,0.7046119570732117,0.0,0.0,8.0,13.0,1.0,1.0,0.0,0.1338538527488708,-5.086938858032227
AXONBKLGUAWURH-UHFFFAOYSA-N,AXONBKLGUAWURH,c1ccc(-c2csc(NC3=NCCCCC3)n2)cc1,geom_drugs,True,batch6,-4.963179588317871,0.2499730885028839,4.0261735916137695,3.514286756515503,0.3049400448799133,0.892903208732605,0.8810122013092041,0.8195165395736694,0.5263158082962036,0.0,2.208160638809204,0.0,0.0,5.013312339782715,0.3228920400142669,0.0,0.3837637603282928,1.0,0.3993807733058929,9.0,15.0,1.0,1.0,0.0,0.1305231004953384,-4.963179588317871
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AZYDQCGCBQYFSE-GFCCVEGCSA-N,AZYDQCGCBQYFSE,CC(C)[C@@H](C(=O)Nc1nccs1)c1ccc(Cl)cc1,geom_drugs,True,batch6,-5.010223865509033,0.2493283301591873,3.153451442718506,4.308835029602051,2.1297154426574707,0.9177921414375304,0.91250878572464,0.6201061010360718,0.5789473652839661,0.0,2.272740364074707,0.0,0.0,3.6717123985290527,0.0,0.0,0.6955536603927612,0.0,0.0,2.0,11.0,3.0,1.0,0.0,0.1212797537446022,-5.010223865509033
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BAIZUMZGEJSDSM-UHFFFAOYSA-N,BAIZUMZGEJSDSM,O=C1CN(c2nnnn2-c2ccccc2)CCN1,geom_drugs,True,batch6,-4.55271053314209,0.3412454426288605,3.942707300186157,2.9558606147766113,0.8310195803642273,0.764358401298523,0.9260661005973816,0.598231315612793,0.6111111044883728,0.0,2.4960901737213135,0.0,0.0,2.974493980407715,0.7581241130828857,0.0,0.7180272936820984,0.0,0.0,6.0,12.0,5.0,2.0,0.1897619068622589,0.1194533109664917,-4.55271053314209
BAOVHFOWXUGINJ-UHFFFAOYSA-N,BAOVHFOWXUGINJ,Cn1cccc1C(=O)C(=O)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch6,-5.347557067871094,0.2959031462669372,2.570648670196533,3.77813982963562,2.1829991340637207,0.8596415519714355,1.0,1.0,0.761904776096344,0.0,2.357229709625244,0.0,0.0026477789506316,5.409302234649658,0.4019186496734619,0.0089708045125007,0.5733615756034851,0.0,0.0,3.0,18.0,4.0,2.0,0.0,0.2246583998203277,-5.347557067871094
BASZEXFXUWLJOD-UHFFFAOYSA-N,BASZEXFXUWLJOD,CC(C)CNC(=O)c1cccc2c1-c1ccccc1C2=O,geom_drugs,True,batch6,-4.514188766479492,0.2445951551198959,4.596474647521973,5.2372589111328125,1.7099626064300537,0.9422222375869752,0.9191147685050964,0.7757669687271118,0.4285714328289032,0.0,2.10168194770813,0.0,0.0,3.936302900314331,0.3113082349300384,0.0,0.030304342508316,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.1479718685150146,-4.514188766479492
BATICMFMIDKQDV-UHFFFAOYSA-N,BATICMFMIDKQDV,Cc1ccc(NC(=O)NCC2CC2(Cl)Cl)cc1,geom_drugs,True,batch6,-5.7275590896606445,0.2974262833595276,2.8821890354156494,4.207999229431152,2.512796401977539,0.8370466232299805,0.9765417575836182,0.7716982960700989,0.6470588445663452,1.0,1.9244537353515625,0.0,0.0131440581753849,4.609642505645752,0.0,0.0432021431624889,0.0986326336860656,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.2929410934448242,-5.7275590896606445
BAVNRKXIGOPEMT-UHFFFAOYSA-N,BAVNRKXIGOPEMT,CC(C)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccnc3)=NN12,geom_drugs,True,batch6,-3.874054431915283,0.26728355884552,4.793982028961182,5.011029243469238,1.2099336385726929,1.3010178804397583,1.0,1.0,0.4285714328289032,0.0,2.3663127422332764,0.0,0.038399863988161,1.8534300327301023,0.0,0.1208456084132194,1.0,0.0,0.0,8.0,24.0,3.0,1.0,0.0,0.1924417465925216,-3.874054431915283
BBBXVELXIKZMIJ-UHFFFAOYSA-N,BBBXVELXIKZMIJ,CCCCN1CNC(=S)N(Cc2ccccc2)C1,geom_drugs,True,batch6,-5.922613143920898,0.2720025777816772,1.630073070526123,2.0342366695404053,3.3396220207214355,0.9151540994644164,1.0,1.0,0.7777777910232544,0.0,2.251084566116333,0.0,0.0,1.049920678138733,0.813605010509491,0.0,1.0,1.0,0.863886833190918,10.0,21.0,3.0,2.0,0.0,0.2216620743274688,-5.922613143920898
BBELYNPZGVDRGS-UHFFFAOYSA-N,BBELYNPZGVDRGS,COc1ccc(Cl)cc1NC(=S)NCc1cccs1,geom_drugs,True,batch6,-5.191455364227295,0.2698208391666412,0.3184364736080169,1.7735021114349363,3.3449900150299072,0.922523319721222,1.0,1.0,0.8421052694320679,0.0,2.1955487728118896,0.0,0.0,2.3934943675994873,0.9596033096313475,0.0,0.7970974445343018,0.0,0.0,7.0,20.0,3.0,3.0,0.0,0.3682297468185425,-5.191455364227295
BBRFGXSLGJVBCQ-UHFFFAOYSA-N,BBRFGXSLGJVBCQ,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(Br)o1,geom_drugs,True,batch6,-6.346986293792725,0.2767117917537689,2.789883852005005,3.533235788345337,1.730180025100708,0.9009892344474792,1.0,1.0,0.7368420958518982,0.0,2.1505093574523926,0.0,0.0,4.4485673904418945,0.3392325937747955,0.0,0.2909787893295288,0.0,0.0,8.0,27.0,2.0,1.0,0.0,0.1465898603200912,-6.346986293792725
BBTAQBRIONVENJ-UHFFFAOYSA-N,BBTAQBRIONVENJ,Cc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCCCCC1,geom_drugs,True,batch6,-6.1306681632995605,0.2801748514175415,0.213298350572586,1.7402336597442627,3.3694138526916504,1.011096715927124,1.0,1.0,0.8571428656578064,0.0,2.2441086769104004,0.0,0.0566609092056751,3.1312050819396973,0.5326948761940002,0.0567279905080795,1.0,0.0,0.0,7.0,27.0,3.0,2.0,0.0,0.3722071945667267,-6.1306681632995605
BBYQVYPUDRPRRP-UHFFFAOYSA-N,BBYQVYPUDRPRRP,C=COCCNC(=O)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-3.264714241027832,0.3277057111263275,0.7868086099624634,1.2156245708465576,3.2061502933502197,0.8163727521896362,1.0,0.9589627385139464,0.7647058963775635,0.0,2.301511764526367,0.0,0.0156483240425586,2.064896821975708,0.2285221964120865,0.0431907288730144,1.0,0.0,0.0,6.0,18.0,3.0,3.0,0.0,0.2094394266605377,-3.264714241027832
BCDWMALEMPAXIK-UHFFFAOYSA-N,BCDWMALEMPAXIK,CC(C)(C)c1cc(OC(=O)c2cccs2)ccc1O,geom_drugs,True,batch6,-5.205916404724121,0.288446307182312,2.632859468460083,3.939853191375733,2.3734776973724365,0.8966594934463501,1.0,0.86733478307724,0.6842105388641357,0.0,2.2891407012939453,0.0,0.0225632116198539,2.702632188796997,0.0,0.0480053089559078,0.5861344337463379,0.0,0.0,1.0,15.0,2.0,0.0,0.0,0.4128247499465942,-5.205916404724121
BCFQNBKACBVJKN-PTNGSMBKSA-N,BCFQNBKACBVJKN,Cc1ccc(N/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1C,geom_drugs,True,batch6,-6.576241970062256,0.292486310005188,2.2109415531158447,3.3736894130706787,2.2602574825286865,1.0332329273223877,1.0,1.0,0.761904776096344,0.0,2.2375988960266113,0.0,0.0875525921583175,4.82659387588501,0.3674637675285339,0.1696421802043914,0.5233331322669983,0.0,0.0,13.0,30.0,2.0,1.0,0.0,0.1503087133169174,-6.576241970062256
BCUSJEBDSGZLBB-UHFFFAOYSA-O,BCUSJEBDSGZLBB,CC(C)CCOc1ccc(Cl)cc1C[NH+]1CCOCC1,geom_drugs,True,batch6,-3.998120069503784,0.2315416932106018,4.0666728019714355,4.806447982788086,1.70472252368927,1.0361003875732422,0.915166199207306,0.8592575192451477,0.5,1.0,1.9660950899124143,0.0,0.0218419581651687,5.363947868347168,0.0,0.1408432275056839,0.7854780554771423,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1870759725570678,-3.998120069503784
BCXCYJYIXVGFHV-UHFFFAOYSA-N,BCXCYJYIXVGFHV,Cc1cccc(C)c1N=C1NN=C(c2ccccc2F)CS1,geom_drugs,True,batch6,-5.934167861938477,0.2566395699977875,1.921759843826294,3.3330912590026855,2.716125965118408,0.9914551973342896,1.0,0.991767406463623,0.7272727489471436,0.0,2.329737901687622,0.0,0.0,3.938518524169922,0.2764314115047455,0.0,1.0,0.0,0.0,3.0,15.0,3.0,0.0,0.0,0.0921080410480499,-5.934167861938477
BDAILSJWZNDPDW-UHFFFAOYSA-N,BDAILSJWZNDPDW,CP(=O)(Nc1ccccc1Br)Oc1ccccc1,geom_drugs,True,batch6,-5.5865478515625,0.2849327623844147,0.8471294045448303,2.4147329330444336,2.947702169418335,0.8679569959640503,1.0,1.0,0.8888888955116272,1.0,2.095764636993408,0.0,0.0097209736704826,1.946902871131897,0.1939899027347564,0.0287890769541263,0.8861621022224426,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.2788593173027038,-5.5865478515625
BDMVHGMRSAYPSC-UHFFFAOYSA-N,BDMVHGMRSAYPSC,CC(C(=O)O)n1c2ccccc2c2cn[nH]c(=O)c21,geom_drugs,True,batch6,-4.446633815765381,0.2709164321422577,4.943462371826172,5.253891468048096,1.0285861492156982,0.7842867374420166,0.7075452208518982,0.6460495591163635,0.4210526347160339,0.0,2.348924160003662,0.0,0.0,7.20658016204834,0.2273881584405899,0.0,0.4721978902816772,0.0,0.0,1.0,12.0,1.0,2.0,0.0777222216129303,0.2326099276542663,-4.446633815765381
BDQHXFXNYXMSEV-CXUHLZMHSA-N,BDQHXFXNYXMSEV,O=C(N/N=C/c1cccc(Cl)c1)C1CC12CCC2,geom_drugs,True,batch6,-5.489173889160156,0.2604229748249054,3.384970426559448,4.0758843421936035,2.5729713439941406,0.8501505255699158,0.8825435638427734,0.7336087822914124,0.5555555820465088,1.0,1.959038496017456,0.0,0.0,5.7906293869018555,0.2317098677158355,0.0,0.7394576668739319,0.0,0.0,1.0,12.0,2.0,0.0,0.0,0.1621053814888,-5.489173889160156
BDVRMGYEEWZCGX-UHFFFAOYSA-N,BDVRMGYEEWZCGX,O=C1C(=O)N(CCN2CCCCC2)c2ccccc21,geom_drugs,True,batch6,-5.132286071777344,0.3039655685424804,2.478783130645752,3.7796499729156494,2.3669891357421875,0.8732616305351257,1.0,1.0,0.7894737124443054,0.0,2.2306368350982666,0.0,0.0353645719587802,2.224202871322632,0.0,0.0897387564182281,0.2379194945096969,0.0,0.0,7.0,24.0,4.0,1.0,0.0,0.2787497937679291,-5.132286071777344
BDZXBWOFMCKTQQ-UHFFFAOYSA-N,BDZXBWOFMCKTQQ,CC(C)C(C(=O)NC1=NCCS1)c1ccc(Cl)cc1,geom_drugs,True,batch6,-5.473476886749268,0.265175312757492,3.2290523052215576,4.338322162628174,2.1424779891967773,0.940645158290863,1.0,0.7716982960700989,0.6315789222717285,0.0,2.3089869022369385,0.0,0.0,3.9272689819335938,0.2791752219200134,0.0,0.3477891385555267,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1759032607078552,-5.473476886749268
BEFZNVFOTZTUBB-UHFFFAOYSA-N,BEFZNVFOTZTUBB,O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(Cl)cn1,geom_drugs,True,batch6,-5.2653937339782715,0.3263710439205169,1.9988659620285032,3.034125804901123,2.7427890300750732,0.8216487169265747,1.0,0.7814270853996277,0.6842105388641357,0.0,2.310443878173828,0.0,0.0205432418733835,2.72707462310791,0.0,0.0434492602944374,0.4858416318893432,0.0,0.0,1.0,13.0,4.0,1.0,0.0,0.1561824828386306,-5.2653937339782715
BENCJXKELSLPQJ-UHFFFAOYSA-N,BENCJXKELSLPQJ,COc1cc(CN2CCc3ccccc3C2)ccc1O,geom_drugs,True,batch6,-5.793559551239014,0.3100067973136902,2.983910322189331,2.7336325645446777,2.2039225101470947,0.9229247570037842,1.0,1.0,0.6499999761581421,0.0,2.318789005279541,0.0,0.0895550549030304,1.8464564085006712,0.7952595353126526,0.1415812373161316,1.0,1.0,0.3692921996116638,9.0,23.0,1.0,2.0,0.0,0.1221175864338874,-5.793559551239014
BEQAVYITPMEFII-UHFFFAOYSA-N,BEQAVYITPMEFII,CCn1nc(C(=O)Nc2ccccc2C)c(Cl)c1Cl,geom_drugs,True,batch6,-5.7278056144714355,0.2814186513423919,0.351628303527832,1.555504560470581,3.382732391357422,0.8886021375656128,1.0,1.0,0.8947368264198303,0.0,2.207880735397339,0.0,0.0,1.8754851818084717,0.2285484224557876,0.0,0.4963702857494354,0.0,0.0,4.0,18.0,4.0,1.0,0.0,0.1708020120859146,-5.7278056144714355
BERIITZPKWMYDS-UHFFFAOYSA-N,BERIITZPKWMYDS,NNC(=O)C1CC1(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,-5.778335094451904,0.2688658535480499,3.956388235092163,4.1241583824157715,1.2357252836227417,0.8715125322341919,1.0,1.0,0.5789473652839661,2.0,2.013742446899414,0.0,0.0,5.599921226501465,0.4450267553329468,0.0,0.6998769044876099,1.0,0.9999219179153442,8.0,19.0,0.0,0.0,0.0,0.3548812866210937,-5.778335094451904
BEUCYVUIGMGKAR-UHFFFAOYSA-N,BEUCYVUIGMGKAR,Cc1cccc(NC(=S)N2CCN(c3cc(C)ccc3C)CC2)c1,geom_drugs,True,batch6,-6.204520225524902,0.2401284128427505,2.9963178634643555,3.026390552520752,2.503305673599243,1.1751397848129272,1.0,1.0,0.625,1.0,2.0405466556549072,0.0,0.0,4.246939182281494,0.5081757307052612,0.0,0.1993335932493209,0.0,0.0,8.0,29.0,2.0,3.0,0.0,0.1486384272575378,-6.204520225524902
BEVFYPNHCDGTJQ-UHFFFAOYSA-O,BEVFYPNHCDGTJQ,CCCc1oc(C(=O)O)cc1C[NH+]1CCCC1,geom_drugs,True,batch6,-3.8249356746673584,0.266691505908966,3.812974452972412,3.3333218097686768,2.464186906814575,0.83460932970047,0.7359452843666077,0.5682191252708435,0.5882353186607361,1.0,1.9678417444229128,0.0,0.0752101317048072,4.743479251861572,0.3902662694454193,0.1364376991987228,0.4736424386501312,0.0,0.0,2.0,9.0,3.0,4.0,0.0,0.1543225049972534,-3.8249356746673584
BEXZOAJWOZFOSM-UHFFFAOYSA-N,BEXZOAJWOZFOSM,COc1ccccc1Nc1ncccc1C(=O)O,geom_drugs,True,batch6,-6.352524757385254,0.3534440398216247,0.2218538522720337,1.8762640953063965,3.419027328491211,0.7722437381744385,1.0,1.0,1.0,0.0,2.2250735759735107,0.0,0.0,3.474646806716919,0.0,0.0,0.546206533908844,0.0,0.0,7.0,23.0,5.0,4.0,0.1908333301544189,0.7831205725669861,-6.352524757385254
BFBZXQKOVACZLB-IPBDZQFASA-N,BFBZXQKOVACZLB,C/C(=N\Nc1nccnc1Cl)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch6,-4.837373733520508,0.287227064371109,3.2629804611206055,4.247572422027588,2.857119560241699,0.86434406042099,0.9795913696289062,0.7076653242111206,0.5454545617103577,0.0,2.4674551486968994,0.0,0.0,8.047364234924316,0.0,0.0,0.5748184323310852,0.0,0.0,3.0,11.0,4.0,0.0,0.0,0.1315173357725143,-4.837373733520508
BFHQDOYRHNRBTO-UHFFFAOYSA-N,BFHQDOYRHNRBTO,O=C(NCc1cn2ccsc2n1)c1c(F)cccc1Cl,geom_drugs,True,batch6,-6.452353000640869,0.2941224873065948,1.9650837182998655,3.3619890213012695,2.190626859664917,0.8607885241508484,1.0,1.0,0.800000011920929,0.0,2.4201178550720215,0.0,0.0,2.551914691925049,0.0,0.0,0.3908740580081939,0.0,0.0,4.0,17.0,4.0,1.0,0.0,0.1255765706300735,-6.452353000640869
BFHXLQVZAIKRKR-UHFFFAOYSA-N,BFHXLQVZAIKRKR,Cc1[nH]nc2c1C1(CCOC1C)C(C#N)=C(N)O2,geom_drugs,True,batch6,-3.5379326343536377,0.2675850093364715,4.661709308624268,3.764402151107788,1.2063519954681396,0.7846308350563049,0.6952791213989258,0.5463443398475647,0.4444444477558136,0.0,2.154872179031372,0.0,0.0,2.8791065216064453,0.5718832612037659,0.0,0.6864088773727417,0.0,0.0,4.0,10.0,2.0,1.0,0.2052777707576751,0.1697891801595688,-3.5379326343536377
BFNBLCZGDVKVHS-UHFFFAOYSA-N,BFNBLCZGDVKVHS,CCC1(C)N=C(N)Nc2nc3cc(C)c(C)cc3n21,geom_drugs,True,batch6,-7.536231994628906,0.2758834064006805,1.6273608207702637,3.064014434814453,2.617262125015259,0.8780502080917358,1.0,1.0,0.8947368264198303,1.0,1.8713440895080569,0.0,0.0,1.942885398864746,0.2935132682323456,0.0,0.5379090905189514,1.0,0.9658413529396056,12.0,21.0,5.0,2.0,0.1371666640043258,0.5246262550354004,-7.536231994628906
BFNCJMURTMZBTE-UHFFFAOYSA-O,BFNCJMURTMZBTE,CCc1cccc(N(C)C(=N)[NH2+]c2cccc3ccccc23)c1,geom_drugs,True,batch6,-4.672969818115234,0.2608660459518432,1.449832558631897,2.860407590866089,2.7035484313964844,1.0715125799179075,1.0,1.0,0.6521739363670349,0.0,2.318481206893921,0.0,0.0209686607122421,2.6839959621429443,0.0,0.0448238849639892,0.3460029065608978,0.0,0.0,6.0,21.0,3.0,0.0,0.0,0.2295012325048446,-4.672969818115234
BFPBORWTUDOVTL-UHFFFAOYSA-N,BFPBORWTUDOVTL,O=C(Nc1cccc(C(F)(F)F)c1)c1scc2c1OCCO2,geom_drugs,True,batch6,-4.998291015625,0.2805542051792145,1.443331003189087,1.1286826133728027,2.940907716751098,0.8937347531318665,1.0,0.9151530861854552,0.7272727489471436,0.0,2.201359987258911,0.0,0.0025657410733401,5.734411239624023,0.5652757287025452,0.0127822449430823,0.2639500796794891,0.0,0.0,3.0,14.0,4.0,2.0,0.0,0.1391893625259399,-4.998291015625
BFRORTFUASZFMC-UHFFFAOYSA-N,BFRORTFUASZFMC,O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(=O)N1CCCCC1,geom_drugs,True,batch6,-6.152588367462158,0.207794651389122,4.443703651428223,5.33453893661499,2.7774434089660645,0.9575054049491882,0.8076708316802979,0.7461751699447632,0.5,1.0,1.6970527172088623,0.0,0.0093209613114595,4.668490886688232,0.0,0.0319614075124263,0.3670677244663238,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.2251268923282623,-6.152588367462158
BFXZXEODMDYYIY-UHFFFAOYSA-N,BFXZXEODMDYYIY,O=C(c1ccccc1F)N1CCC(N2CCCCCC2)CC1,geom_drugs,True,batch6,-7.720806121826172,0.2489643096923828,2.2762763500213623,3.410783052444458,2.9479801654815674,1.054853081703186,1.0,1.0,0.6818181872367859,1.0,1.9869060516357424,0.0,0.0154423946514725,5.4539666175842285,0.0,0.109986238181591,0.9206660389900208,0.0,0.0,9.0,26.0,2.0,1.0,0.0,0.1704522371292114,-7.720806121826172
BFZHCUBIASXHPK-QJSKAATBSA-N,BFZHCUBIASXHPK,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C,geom_drugs,True,batch6,-6.499290466308594,0.2401170581579208,3.935983180999756,3.0180983543395996,1.5081534385681152,1.1787526607513428,1.0,1.0,0.5416666865348816,1.0,1.6870392560958862,0.0,0.0,5.221852779388428,0.2286185175180435,0.0,0.490319013595581,0.0,0.0,13.0,29.0,1.0,1.0,0.0,0.1971070319414138,-6.499290466308594
BGACHBUKILWTGD-UHFFFAOYSA-N,BGACHBUKILWTGD,CC1CCCCN1C(=S)NCCc1ccccc1,geom_drugs,True,batch6,-5.529830455780029,0.2672723531723022,0.7019413709640503,1.2408326864242554,3.1077489852905273,0.9319856762886048,1.0,1.0,0.8888888955116272,0.0,2.211467742919922,0.0,0.0,1.4860169887542725,0.6438140273094177,0.0,1.0,1.0,0.5706005692481995,10.0,28.0,2.0,2.0,0.0,0.1394270062446594,-5.529830455780029
BGGICLDHEUSDFV-UHFFFAOYSA-N,BGGICLDHEUSDFV,CSc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,geom_drugs,True,batch6,-4.716736793518066,0.2731255292892456,3.626944065093994,2.4313082695007324,0.7247698307037354,0.8701935410499573,0.934550642967224,0.6979365348815918,0.5263158082962036,0.0,2.430609941482544,0.0,0.0,3.7604475021362305,0.5877363681793213,0.0,0.4116183817386627,0.0,0.0,6.0,13.0,1.0,0.0,0.0,0.12860868871212,-4.716736793518066
BGILFJLUTHFTKB-UHFFFAOYSA-O,BGILFJLUTHFTKB,CCOC(=O)C1CC[NH+](Cc2ccccn2)CC1,geom_drugs,True,batch6,-5.26618766784668,0.3195912837982178,2.7444920539855957,3.289180278778076,1.5383968353271484,0.8810896277427673,1.0,1.0,0.7222222089767456,0.0,2.351541757583618,0.0,0.0778617411851883,3.567566156387329,0.5854615569114685,0.0805365368723869,1.0,0.0,0.0,9.0,24.0,2.0,2.0,0.0,0.1524872332811355,-5.26618766784668
BGOIPOYQWLDBBM-UHFFFAOYSA-N,BGOIPOYQWLDBBM,CCN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C)cc1,geom_drugs,True,batch6,1.3909761905670166,0.2015248537063598,5.435612201690674,6.390128135681152,1.9263964891433716,1.328516125679016,0.8060343265533447,0.7445386648178101,0.3448275923728943,0.0,2.179697275161743,0.0,3.280657256254926e-05,8.701151847839355,0.0286602899432182,0.126683160662651,0.8444802165031433,0.0,0.0,4.0,13.0,1.0,0.0,0.0,0.2459237426519394,1.3909761905670166
BGWNFDXSFCUDOA-UHFFFAOYSA-N,BGWNFDXSFCUDOA,Cn1ncc(Cl)c1C(=O)NC1C2CC3CC(C2)CC1C3,geom_drugs,True,batch6,-5.79879903793335,0.2656286358833313,2.669551134109497,1.7574142217636108,2.2446365356445312,0.9386953115463256,1.0,1.0,0.699999988079071,0.0,2.405539035797119,0.0,0.0,3.119112491607666,0.706197202205658,0.0,0.5970760583877563,0.0,0.0,11.0,27.0,2.0,1.0,0.0,0.1184641197323799,-5.79879903793335
BHDLHPHYDLRPIX-UHFFFAOYSA-N,BHDLHPHYDLRPIX,CNC(=O)c1ccccc1Sc1ccccc1CO,geom_drugs,True,batch6,-5.119964599609375,0.1781848967075348,5.038724899291992,3.931452751159668,-0.2230368256568908,0.8842150568962097,0.65984708070755,0.5722878575325012,0.3684210479259491,2.0,1.7982277870178225,0.0,0.0,6.9091596603393555,0.6193498373031616,0.0,0.7360846996307373,0.0,0.0,5.0,11.0,0.0,2.0,0.0,0.1751187443733215,-5.119964599609375
BHMMHAMGYBMOKV-UHFFFAOYSA-N,BHMMHAMGYBMOKV,CSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1,geom_drugs,True,batch6,-5.606471061706543,0.230301633477211,3.85835337638855,4.636279106140137,1.8715431690216064,1.140702486038208,1.0,1.0,0.5,2.0,1.5805752277374268,0.0,0.0,3.9621171951293945,0.0567517392337322,0.0,0.1498285233974456,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.2917050421237945,-5.606471061706543
BHWBHFOCUIYOJA-UHFFFAOYSA-N,BHWBHFOCUIYOJA,CCc1ccc(C(=O)C23CN4CN(CN(C4)C2)C3)cc1,geom_drugs,True,batch6,-6.767971515655518,0.2676978409290313,1.4624037742614746,3.000476121902466,2.7589895725250244,0.9259068369865416,1.0,1.0,0.800000011920929,1.0,2.054266929626465,0.0,0.0196004547178745,5.530437469482422,0.2022151798009872,0.1523887515068054,0.5729307532310486,0.0,0.0,4.0,25.0,3.0,1.0,0.0,0.2272708564996719,-6.767971515655518
BHYVCPSWNXADLD-UHFFFAOYSA-N,BHYVCPSWNXADLD,Cc1csc(=NC(=O)c2ccccc2)n1CCO,geom_drugs,True,batch6,-6.7912983894348145,0.2877581119537353,1.3093714714050293,2.967724084854126,2.601278066635132,0.8364157676696777,1.0,1.0,0.8888888955116272,2.0,1.7080093622207642,0.0,0.0,2.762457847595215,0.0,0.0,0.6764305830001831,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.2883399426937103,-6.7912983894348145
BIPZSUYDPTWOKD-UHFFFAOYSA-N,BIPZSUYDPTWOKD,CCOc1ccc(Cl)cc1CSc1ncn[nH]1,geom_drugs,True,batch6,-5.042872905731201,0.317058652639389,1.4738069772720337,1.63066828250885,2.9833478927612305,0.8071684837341309,1.0,1.0,0.9411764740943908,1.0,1.94658625125885,0.0,0.0,3.231983423233032,0.0,0.0,1.0,0.0,0.0,13.0,21.0,4.0,1.0,0.0,0.2751412093639374,-5.042872905731201
BJCGXNZUJBMUEO-UHFFFAOYSA-N,BJCGXNZUJBMUEO,O=C(c1ccc(F)cc1F)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,-6.745952129364014,0.2622699439525604,1.671566128730774,2.784839868545532,3.1273512840270996,0.9387240409851074,1.0,1.0,0.7272727489471436,1.0,1.7741918563842771,0.0,0.0147734051570296,5.69079065322876,0.0,0.1393495351076126,0.8389992713928223,0.0,0.0,8.0,24.0,3.0,1.0,0.0,0.2093938738107681,-6.745952129364014
BJIPKHQHNGQZRO-UHFFFAOYSA-N,BJIPKHQHNGQZRO,Cc1cc(C)cc(NS(=O)(=O)Cc2ccccc2)c1,geom_drugs,True,batch6,-5.199147701263428,0.265523225069046,3.04062557220459,3.796213150024414,1.6823463439941406,0.9043727517127992,1.0,0.949233889579773,0.6315789222717285,1.0,1.855224847793579,0.0,0.0,5.072020053863525,0.1445222795009613,0.0,0.8165273070335388,0.0,0.0,6.0,20.0,2.0,0.0,0.0,0.160328596830368,-5.199147701263428
BJQCXMDGBVLZMH-UHFFFAOYSA-N,BJQCXMDGBVLZMH,CN(C)CCNC(=O)c1ccccc1-c1ccccc1,geom_drugs,True,batch6,-3.8915257453918457,0.2077669650316238,5.0348286628723145,4.461236953735352,0.192739337682724,0.9553261399269104,0.6460495591163635,0.6460495591163635,0.3499999940395355,2.0,1.8170385360717771,0.0,0.1203594133257865,3.952511787414551,0.8436446785926819,0.1386636048555374,1.0,0.0,0.0,11.0,12.0,0.0,2.0,0.0,0.1983241885900497,-3.8915257453918457
BLAGBVQEILHUGO-BQYQJAHWSA-N,BLAGBVQEILHUGO,CSc1cccc(NC(=O)/C=C/c2ccco2)c1,geom_drugs,True,batch6,-5.469204425811768,0.2700944542884826,4.613932132720947,4.877225399017334,1.9295727014541624,0.8297921419143677,0.872934877872467,0.6979365348815918,0.5,1.0,1.8793272972106936,0.0,0.0,5.711723804473877,0.3110301196575165,0.0,0.6645195484161377,0.0,0.0,3.0,14.0,1.0,1.0,0.0,0.1396814584732055,-5.469204425811768
BLIODJPMVYMPJT-UHFFFAOYSA-N,BLIODJPMVYMPJT,CCOC(=O)c1c(N)c(C#N)c2n1CCCC2,geom_drugs,True,batch6,-4.290088176727295,0.2836619019508362,4.729012966156006,5.374841690063477,1.6020512580871582,0.7719569802284241,0.7237260937690735,0.5504130125045776,0.4705882370471954,1.0,1.7055435180664062,0.0,0.0201315805315971,4.003300666809082,0.0,0.0473118089139461,0.7230241298675537,0.0,0.0,2.0,11.0,3.0,1.0,0.2104000002145767,0.1787607669830322,-4.290088176727295
BLKVWKSXSUBHHH-MRXNPFEDSA-N,BLKVWKSXSUBHHH,O=C1C2CCN(CC2)[C@@H]1Cc1ccc2ccccc2c1O,geom_drugs,True,batch6,-6.592043399810791,0.2801788449287414,0.6047115325927734,2.159149408340454,3.179514169692993,0.9378350973129272,1.0,1.0,0.9047619104385376,0.0,2.1242969036102295,0.0,0.0318817198276519,5.663255214691162,0.0328204520046711,0.145320177078247,0.5489217042922974,1.0,0.6960128545761108,5.0,27.0,3.0,1.0,0.0,0.0900604203343391,-6.592043399810791
BLMRMKCFJPMZCL-UHFFFAOYSA-N,BLMRMKCFJPMZCL,O=C(NN=C1CCCCCCC1)c1ccccn1,geom_drugs,True,batch6,-5.612692356109619,0.2935385406017303,2.681443452835083,3.3450818061828613,1.698533296585083,0.8619354963302612,1.0,1.0,0.7777777910232544,0.0,2.578166961669922,0.0,0.0,4.452416896820068,0.3625635504722595,0.0,0.8154133558273315,0.0,0.0,10.0,24.0,4.0,0.0,0.0,0.1261456906795501,-5.612692356109619
BLMUFIFQVQXQOY-UHFFFAOYSA-N,BLMUFIFQVQXQOY,O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(F)cccc1F,geom_drugs,True,batch6,-6.860515117645264,0.2468171119689941,3.2285315990448,4.4029860496521,2.6736295223236084,0.9899354577064514,1.0,1.0,0.5909090638160706,1.0,1.9446866512298584,0.0,0.0,4.858149528503418,0.1726696193218231,0.0,0.7326980829238892,0.0,0.0,7.0,29.0,1.0,0.0,0.0,0.1435397267341613,-6.860515117645264
BLOMFVTZEBYYPV-UHFFFAOYSA-N,BLOMFVTZEBYYPV,CC1CN(C(=O)NCc2ccccc2)c2cc(Cl)ccc2O1,geom_drugs,True,batch6,-5.627482891082764,0.2635002732276916,3.036804676055908,4.259540557861328,2.2081358432769775,1.000458836555481,1.0,0.9711086750030518,0.5909090638160706,0.0,2.1622977256774902,0.0,0.017408013343811,3.913743019104004,0.260352611541748,0.0395448356866836,0.2492030411958694,0.0,0.0,8.0,19.0,3.0,1.0,0.0,0.1658414155244827,-5.627482891082764
BLPWZFDTYUVONX-FOCLMDBBSA-N,BLPWZFDTYUVONX,CC12CCC3C(CC=C4CC(O)CCC43C)C1C/C(=C\N1CCCC1)C2=O,geom_drugs,True,batch6,-6.294912338256836,0.2307291626930236,5.000710964202881,5.827608585357666,1.62269127368927,1.3322436809539795,0.9629113078117372,0.9014156460762024,0.3333333432674408,1.0,1.6575545072555542,0.0,0.0,5.821040630340576,0.0,0.0,0.118439070880413,0.0,0.0,5.0,20.0,1.0,0.0,0.0,0.1433594822883606,-6.294912338256836
BLVXKIHPFDSIPN-UHFFFAOYSA-N,BLVXKIHPFDSIPN,Brc1cccc(-c2nnc3sc(CN4CCCCC4)cn23)c1,geom_drugs,True,batch6,-5.821643352508545,0.2808505594730377,2.234869956970215,3.782259941101074,2.588538885116577,1.0382795333862305,1.0,1.0,0.7272727489471436,0.0,2.2439868450164795,0.0,0.0623342357575893,3.2578563690185547,0.1815927475690841,0.1247728392481803,0.2179717570543289,0.0,0.0,10.0,24.0,4.0,1.0,0.0,0.302627831697464,-5.821643352508545
BLYMJBIZMIGWFK-UHFFFAOYSA-O,BLYMJBIZMIGWFK,CCC[NH+](CCC)C1CCc2ccc(O)cc2C1,geom_drugs,True,batch6,-7.115546226501465,0.2673528790473938,1.1613523960113523,2.578016996383667,3.004570245742798,0.9451183080673218,1.0,1.0,0.8888888955116272,1.0,1.8863298892974856,0.0,0.029283432289958,4.690765380859375,0.0,0.1020807772874832,0.5105910897254944,0.0,0.0,4.0,28.0,2.0,1.0,0.0,0.181098461151123,-7.115546226501465
BLYSKUXPYAJHOI-UHFFFAOYSA-N,BLYSKUXPYAJHOI,CC1CCN(CCC(=O)Nc2ccccc2)CC1,geom_drugs,True,batch6,-5.012351036071777,0.3227432370185852,1.6705526113510132,2.64274263381958,2.8723933696746826,0.8976057171821594,1.0,0.9711086750030518,0.7222222089767456,0.0,2.138680219650269,0.0,0.0995593667030334,3.9520437717437744,0.5041981935501099,0.1146801114082336,1.0,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1589539349079132,-5.012351036071777
BMAKAQCBYBDPNX-UHFFFAOYSA-N,BMAKAQCBYBDPNX,C=CCNC(=O)CN1C(=O)c2cccc3cccc1c23,geom_drugs,True,batch6,-5.028739929199219,0.2920162975788116,3.466958522796631,3.708827495574951,1.290954828262329,0.8649749159812927,1.0,0.9192217588424684,0.699999988079071,0.0,2.280052661895752,0.0,0.0,4.374479293823242,0.2217951416969299,0.0,1.0,0.0,0.0,5.0,17.0,4.0,1.0,0.0,0.1851411163806915,-5.028739929199219
BMDCWPXGRMEVTF-UHFFFAOYSA-N,BMDCWPXGRMEVTF,CCn1c(O)c(C=NCc2ccccc2)sc1=S,geom_drugs,True,batch6,-4.879642486572266,0.2907664179801941,1.0178405046463013,2.463989496231079,3.0569729804992676,0.8675268888473511,1.0,0.9192217588424684,0.8333333134651184,0.0,2.2513256072998047,0.0,0.0,1.7265352010726929,0.4173614978790283,0.0,0.7986816763877869,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1441156715154647,-4.879642486572266
BMEGZTNRPRGQRW-UHFFFAOYSA-N,BMEGZTNRPRGQRW,Cc1cccc(C)c1NC(=S)N(Cc1ccccc1)Cc1cccs1,geom_drugs,True,batch6,-4.887113571166992,0.2500461637973785,2.933877944946289,3.773432731628418,1.9937645196914673,1.213849425315857,1.0,1.0,0.6399999856948853,0.0,2.1766340732574463,0.0,0.0,3.264245986938477,0.0,0.0,0.2448747158050537,0.0,0.0,10.0,26.0,2.0,1.0,0.0,0.3950394093990326,-4.887113571166992
BMOLLHLIWBSAMF-NTUHNPAUSA-N,BMOLLHLIWBSAMF,O=C(N/N=C/c1ccoc1)c1ccccc1O,geom_drugs,True,batch6,-4.801647186279297,0.387968510389328,0.6529811024665833,1.8910000324249268,3.3211920261383057,0.7164444327354431,1.0,0.86733478307724,0.8823529481887817,1.0,2.007943868637085,0.0,0.0,3.647261381149292,0.5313001275062561,0.0,1.0,0.0,0.0,6.0,15.0,5.0,2.0,0.2471666634082794,0.0754909515380859,-4.801647186279297
BNCBHEVASLYXPH-UHFFFAOYSA-N,BNCBHEVASLYXPH,CC1(C)Oc2ccc(NC(=O)c3ccco3)cc2O1,geom_drugs,True,batch6,-5.967043876647949,0.3150170147418976,2.4514763355255127,3.468542098999023,3.0198919773101807,0.8100644946098328,1.0,0.9711086750030518,0.7368420958518982,1.0,1.932593822479248,0.0,0.0,5.508566856384277,0.1905636936426162,0.0,0.723785936832428,0.0,0.0,4.0,19.0,4.0,3.0,0.0093333330005407,0.1504749953746795,-5.967043876647949
BNDUSXZNAHWOMA-UHFFFAOYSA-N,BNDUSXZNAHWOMA,O=C(CCCc1ccccc1)Nc1ccccn1,geom_drugs,True,batch6,-5.495055675506592,0.2981416881084442,3.987528562545776,2.53436017036438,0.8313773274421692,0.8357849717140198,1.0,1.0,0.5555555820465088,1.0,1.8826377391815183,0.0,0.0,3.965813398361206,0.7580364346504211,0.0,0.7969327569007874,1.0,0.3662320673465729,8.0,21.0,0.0,1.0,0.0,0.1479890495538711,-5.495055675506592
BNFHUDLXTLRZHV-UHFFFAOYSA-N,BNFHUDLXTLRZHV,COc1ccc(Br)cc1C(=O)Nc1cccc(C)c1,geom_drugs,True,batch6,-5.4311842918396,0.2509731352329254,3.506220817565918,4.684518337249756,2.727797746658325,0.8866523504257202,0.9150460958480836,0.7716982960700989,0.5263158082962036,1.0,2.047577142715454,0.0,0.0,4.708489894866943,0.2040845602750778,0.0,0.5799131989479065,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1821531057357788,-5.4311842918396
BNGAUTQLTJQKGF-UHFFFAOYSA-N,BNGAUTQLTJQKGF,CC(SC(=S)N1CCCC1)C(=O)c1cc(Br)ccc1O,geom_drugs,True,batch6,-5.464469909667969,0.2452172040939331,1.234626293182373,2.705737829208374,2.978709936141968,1.005075216293335,1.0,1.0,0.800000011920929,1.0,1.9835679531097412,0.0,0.0,3.530867099761963,0.6286987662315369,0.0,1.0,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.3027039170265198,-5.464469909667969
BNGIWWUISGXOEW-UHFFFAOYSA-N,BNGIWWUISGXOEW,N#CCC(=N)N1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch6,-7.581581115722656,0.2868300676345825,1.607394099235535,1.7765333652496338,3.024822235107422,0.8555985689163208,1.0,1.0,0.7777777910232544,1.0,2.0944981575012207,0.0,0.0,5.897426128387451,0.2851431965827942,0.0,0.1077247485518455,0.0,0.0,9.0,23.0,2.0,3.0,0.0,0.1972692608833313,-7.581581115722656
BNOBHWIWLGFTBK-UHFFFAOYSA-N,BNOBHWIWLGFTBK,Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)o1,geom_drugs,True,batch6,-5.373486042022705,0.3239962756633758,2.158318519592285,3.002582311630249,1.8540931940078735,0.811526894569397,1.0,1.0,0.7368420958518982,0.0,2.339181423187256,0.0,0.0,1.820881485939026,0.23012275993824,0.0,0.5098188519477844,0.0,0.0,2.0,21.0,3.0,4.0,0.0070000002160668,0.1311540007591247,-5.373486042022705
BNOCMOBNZBUGRY-UHFFFAOYSA-N,BNOCMOBNZBUGRY,O=C1C=C(Nc2ccccc2O)c2ccccc2C1=O,geom_drugs,True,batch6,-6.408998966217041,0.2920888364315033,3.751483917236328,4.670339584350586,1.9533214569091797,0.8305662870407104,0.962864339351654,0.8195165395736694,0.550000011920929,1.0,1.657874345779419,0.0,0.0,6.886343002319336,0.0051670889370143,0.0,0.559545636177063,0.0,0.0,4.0,15.0,2.0,1.0,0.0533333346247673,0.1356680393218994,-6.408998966217041
BNOVVLKMQVAXRB-UHFFFAOYSA-N,BNOVVLKMQVAXRB,CC(C)(C)C(=O)Nc1ccc(-c2cnco2)cc1,geom_drugs,True,batch6,-5.48366117477417,0.3016254901885986,1.111916422843933,1.431920886039734,2.5032243728637695,0.8301648497581482,1.0,0.86733478307724,0.7777777910232544,1.0,2.021165132522583,0.0,0.0,3.160757064819336,0.6794791221618652,0.0,0.4421608448028564,0.0,0.0,6.0,15.0,4.0,2.0,0.0,0.1629932522773742,-5.48366117477417
BOECBBJDMCTSAU-UHFFFAOYSA-N,BOECBBJDMCTSAU,Cc1ccc(F)c(NC(=O)CCc2ccccc2)c1,geom_drugs,True,batch6,-5.651390075683594,0.2902543842792511,0.9926592111587524,2.4344699382781982,3.1693434715270996,0.8685877919197083,1.0,1.0,0.7368420958518982,0.0,2.320009469985962,0.0,0.0,3.1659748554229736,0.0,0.0,0.2425615191459655,0.0,0.0,0.0,19.0,2.0,1.0,0.0,0.1580719947814941,-5.651390075683594
BOHJXWIKYKVKNM-UHFFFAOYSA-N,BOHJXWIKYKVKNM,N#CNC(=Nc1cccc(F)c1)SCc1ccccc1,geom_drugs,True,batch6,-5.533854961395264,0.2654489874839782,4.216396331787109,4.312929153442383,0.7517200112342834,0.8924731016159058,0.9822487831115724,0.7716982960700989,0.550000011920929,1.0,1.8458296060562136,0.0,0.0,5.749616622924805,0.2244994789361953,0.0,1.0,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.143682450056076,-5.533854961395264
BOLXGLMVGBTRSI-UHFFFAOYSA-N,BOLXGLMVGBTRSI,O=C(NC(=S)N1CCCc2ccccc21)c1ccc(Br)cc1,geom_drugs,True,batch6,-4.2871785163879395,0.2099627256393432,4.3712687492370605,5.352752685546875,3.228320360183716,1.028903245925903,0.8664321303367615,0.7230842709541321,0.4545454680919647,1.0,2.083049774169922,0.0,0.0,4.103302001953125,0.0,0.0,0.2911275625228882,0.0,0.0,3.0,12.0,2.0,0.0,0.0,0.1539641916751861,-4.2871785163879395
BOMHESKRRZZQFW-UHFFFAOYSA-N,BOMHESKRRZZQFW,COc1cc2[nH]c(=S)n(C3CC3)c(=O)c2cc1OC,geom_drugs,True,batch6,-5.565685272216797,0.287089854478836,3.523516893386841,2.3887481689453125,1.301368236541748,0.8551111221313477,1.0,0.8714034557342529,0.6842105388641357,1.0,1.933428406715393,0.0,0.0,3.8805148601531982,0.7835763096809387,0.0,0.4455987811088562,0.0,0.0,7.0,17.0,4.0,3.0,0.0,0.1515159755945205,-5.565685272216797
BONOUDQPFOSBEM-UHFFFAOYSA-N,BONOUDQPFOSBEM,Cc1nn(C2CCCCC2)c(N)c1-c1ccccc1,geom_drugs,True,batch6,-5.829522609710693,0.2732576131820678,2.550938606262207,3.536003351211548,1.952205777168274,0.9111684560775756,1.0,1.0,0.7368420958518982,0.0,2.172157049179077,0.0,0.0,3.3148365020751953,0.558630108833313,0.0,1.0,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.2599358558654785,-5.829522609710693
BOPZIFGDYDKFKQ-UHFFFAOYSA-N,BOPZIFGDYDKFKQ,Cc1nn2c(N3CCN(C)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1,geom_drugs,True,batch6,-4.1603312492370605,0.2819415330886841,5.178994178771973,5.922713279724121,1.6764975786209106,1.2868530750274658,1.0,0.8276538848876953,0.4074074029922485,2.0,2.0619685649871826,0.0,0.1154131665825843,2.286989688873291,0.8613045811653137,0.1421546339988708,1.0,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.2162996977567672,-4.1603312492370605
BOSXHOFYMXHVPF-UHFFFAOYSA-N,BOSXHOFYMXHVPF,O=C(Nc1ccccc1N1CCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch6,-5.1125102043151855,0.2346222698688507,3.7190914154052734,4.589499473571777,1.889762043952942,1.026322603225708,0.9643957614898682,0.7595522999763489,0.5,1.0,1.8095855712890625,0.0,0.0,4.101534366607666,0.2538012862205505,0.0,0.6044116020202637,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.143336996436119,-5.1125102043151855
BPAVCFHQKIHUDI-UHFFFAOYSA-N,BPAVCFHQKIHUDI,CC1=C(C#N)C(NC(=O)C2CC2)(C(F)(F)F)C(=O)N1,geom_drugs,True,batch6,-4.473609924316406,0.304073303937912,4.010202407836914,4.162708282470703,1.303761005401611,0.7840573191642761,0.8712496161460876,0.6719930768013,0.5263158082962036,1.0,1.9680042266845703,0.0,0.0045645646750926,4.7637457847595215,0.554436981678009,0.0084119094535708,0.812014102935791,0.0,0.0,3.0,13.0,3.0,1.0,0.2198999971151352,0.1402164548635482,-4.473609924316406
BPCCIKVWHNBDAD-UHFFFAOYSA-N,BPCCIKVWHNBDAD,Cc1c(C(=O)CN2CCCC(C)(C)C2)c2ccccc2n1C,geom_drugs,True,batch6,-4.382493495941162,0.2718365490436554,4.2764763832092285,4.135729789733887,1.1202309131622314,1.0821791887283323,1.0,1.0,0.5,0.0,2.376192808151245,0.0,0.04599055275321,3.75338077545166,0.0,0.0992995202541351,0.4783494472503662,0.0,0.0,7.0,25.0,2.0,1.0,0.0,0.1712071448564529,-4.382493495941162
BPMAVTHRQBBTNZ-UHFFFAOYSA-N,BPMAVTHRQBBTNZ,CC1(C)Cc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)CO1,geom_drugs,True,batch6,-5.413721084594727,0.255270391702652,4.558676719665527,5.148178577423096,1.5991311073303225,0.9289175868034364,0.9888078570365906,0.8454599976539612,0.523809552192688,1.0,1.874820351600647,0.0,0.0,6.549844741821289,0.1801160722970962,0.0,0.4477922022342682,0.0,0.0,1.0,16.0,2.0,2.0,0.0489999987185001,0.1590101867914199,-5.413721084594727
BPNVXFXSRAXIHM-FNORWQNLSA-N,BPNVXFXSRAXIHM,COc1ccc(/C=C/C(=O)NC(C)C)cc1Br,geom_drugs,True,batch6,-5.643619537353516,0.2873966991901397,2.8846981525421143,2.4468564987182617,3.1072776317596436,0.8545376062393188,1.0,0.974381685256958,0.6470588445663452,1.0,1.8689703941345217,0.0,0.0,5.132513999938965,0.5078144073486328,0.0,0.2448332160711288,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.1551239788532257,-5.643619537353516
BPPMZZJWWGRVAP-AQTBWJFISA-N,BPPMZZJWWGRVAP,Cc1ccc(C(=O)NC(=S)/C=C2\N(C)c3ccccc3C2(C)C)cc1,geom_drugs,True,batch6,-4.735601902008057,0.2401162832975387,4.5653486251831055,4.972043991088867,1.9790960550308228,1.1790107488632202,1.0,0.8714034557342529,0.4399999976158142,1.0,1.939857482910156,0.0,0.0,3.413367748260498,0.5070955753326416,0.0,0.7852023243904114,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1687797158956527,-4.735601902008057
BQHJPIXMSPWLEJ-UHFFFAOYSA-N,BQHJPIXMSPWLEJ,CCC12CN3CC(CC)(CN(C1)C3c1cccnc1)C2=O,geom_drugs,True,batch6,-6.047362327575684,0.2970962524414062,3.622007131576538,4.343952655792236,1.7744994163513184,0.986810028553009,1.0,0.9711086750030518,0.6190476417541504,1.0,2.023495674133301,0.0,0.1108917146921157,3.5551326274871826,0.5417473316192627,0.1144438087940216,1.0,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.1269285827875137,-6.047362327575684
BQIZKNNDBAZESK-UHFFFAOYSA-N,BQIZKNNDBAZESK,O=C(c1cccc(C(F)(F)F)c1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch6,-6.284822463989258,0.257048100233078,0.8463521599769592,1.2401127815246582,2.970447301864624,1.0980931520462036,1.0,1.0,0.7083333134651184,0.0,2.2649686336517334,0.0,0.0138700632378458,1.9544715881347656,0.0892447605729103,0.0408830344676971,1.0,0.0,0.0,7.0,27.0,3.0,2.0,0.0,0.2141646742820739,-6.284822463989258
BQLDGDMKDYAGNE-UHFFFAOYSA-N,BQLDGDMKDYAGNE,CC(=O)C(C#N)C(=O)Nc1cc(Br)ccc1Br,geom_drugs,True,batch6,-4.670820713043213,0.2394615858793258,4.553732395172119,5.451140880584717,2.5695009231567383,0.8055053949356079,0.6848747134208679,0.6233790516853333,0.4705882370471954,1.0,1.7078638076782229,0.0,0.0,6.4635443687438965,0.1184750199317932,0.0,0.7705996036529541,0.0,0.0,1.0,10.0,1.0,0.0,0.0414999984204769,0.3241881132125854,-4.670820713043213
BQVFSSLPCMGBHL-UHFFFAOYSA-N,BQVFSSLPCMGBHL,CCC(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1C,geom_drugs,True,batch6,-5.184103488922119,0.25631844997406,4.010551929473877,4.571340560913086,1.3571654558181765,0.926422953605652,0.9903261065483092,0.8413913249969482,0.6000000238418579,1.0,1.945279836654663,0.0,0.0,5.295673370361328,0.3637778162956238,0.0,0.732855498790741,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1265438199043274,-5.184103488922119
BRBXTLRLQUYYIY-UHFFFAOYSA-N,BRBXTLRLQUYYIY,O=C(NC1CC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3,geom_drugs,True,batch6,-4.968581199645996,0.2611447870731354,3.31868839263916,4.0799946784973145,1.6992980241775513,0.960458755493164,1.0,0.94516521692276,0.6190476417541504,0.0,2.3468005657196045,0.0,0.0,2.547480583190918,0.0,0.0,0.4621363580226898,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.1305708587169647,-4.968581199645996
BRDBULMHZZUPMJ-MHWRWJLKSA-N,BRDBULMHZZUPMJ,Cc1ccccc1C(=O)N/N=C/c1ccncc1,geom_drugs,True,batch6,-5.341360092163086,0.3327471017837524,1.561402678489685,2.7435784339904785,3.206597805023194,0.7992831468582153,1.0,0.94516521692276,0.7222222089767456,0.0,2.368544101715088,0.0,0.0,2.2633838653564453,0.0,0.0,0.6435341835021973,0.0,0.0,3.0,18.0,3.0,0.0,0.0,0.1780091822147369,-5.341360092163086
BROXJVIXYOWOJZ-UHFFFAOYSA-N,BROXJVIXYOWOJZ,Cc1ccc(-n2nc3c(c2NC(=O)C(C)(C)C)CSC3)c(C)c1,geom_drugs,True,batch6,-4.986581325531006,0.1917147189378738,4.634279251098633,4.892764568328857,1.1855698823928833,1.1090465784072876,0.8443340063095093,0.5463443398475647,0.4347825944423675,2.0,1.944119930267334,0.0,0.0,5.9336838722229,0.2537963986396789,0.0,0.1556020826101303,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.1398243904113769,-4.986581325531006
BRPUPIUQJCFZGU-UHFFFAOYSA-N,BRPUPIUQJCFZGU,Cc1cc(SCc2ccc(Cl)cc2Cl)nc(=O)[nH]1,geom_drugs,True,batch6,-6.102858543395996,0.3013285398483276,1.0660197734832764,2.622530221939087,2.5862677097320557,0.8508387207984924,1.0,1.0,0.8333333134651184,1.0,1.9935773611068728,0.0,0.0264921095222234,4.708625793457031,0.4974474608898163,0.0467977449297905,0.7253645062446594,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1472105830907821,-6.102858543395996
BRSRMBIRKVDRSC-UHFFFAOYSA-N,BRSRMBIRKVDRSC,CC1(C)Oc2ccccc2OC1(O)c1ccc2ccccc2n1,geom_drugs,True,batch6,-5.674440383911133,0.2466461956501007,3.6297318935394287,4.317037582397461,1.8667222261428833,0.9913978576660156,1.0,0.9192217588424684,0.52173912525177,1.0,1.8059868812561035,0.0,0.0,4.385498046875,0.4708448946475982,0.0,0.885677695274353,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.0941604003310203,-5.674440383911133
BRTITNXXQUYBBF-UHFFFAOYSA-N,BRTITNXXQUYBBF,Cc1cccc(NC2(C(F)(F)F)N=C3SCCN3C2=O)n1,geom_drugs,True,batch6,-6.319262981414795,0.2921813726425171,0.9043914675712584,2.4841573238372803,3.092773675918579,0.8740071654319763,1.0,1.0,0.9047619104385376,1.0,1.96146023273468,0.0,0.032162856310606,2.6982312202453613,0.0,0.0685047060251236,0.1334301531314849,0.0,0.0,4.0,17.0,5.0,0.0,0.0,0.2761014699935913,-6.319262981414795
BRXZYKPOZIPNNI-UHFFFAOYSA-N,BRXZYKPOZIPNNI,FC(F)(F)c1ccccc1CN1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch6,-5.746659755706787,0.2509306073188782,3.843066930770874,4.873455047607422,1.8254456520080569,1.0999282598495483,1.0,1.0,0.5416666865348816,0.0,2.271394968032837,0.0,0.0003470577066764,7.303913593292236,0.0439893491566181,0.0467778407037258,0.1428739875555038,0.0,0.0,5.0,27.0,1.0,0.0,0.0,0.1446554660797119,-5.746659755706787
BSJJFDLCHVMPLI-QPJJXVBHSA-N,BSJJFDLCHVMPLI,CNC(=O)COC(=O)/C=C/c1ccc(F)cc1,geom_drugs,True,batch6,-4.827563762664795,0.3797743022441864,2.01387357711792,3.13757061958313,2.8920984268188477,0.7502222061157227,1.0,0.7716982960700989,0.7058823704719543,0.0,2.3298757076263428,0.0,0.0192175209522247,2.2823991775512695,0.0,0.0474400781095027,0.2898838520050049,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.1583659797906875,-4.827563762664795
BSJWXTFSCUFKFF-UHFFFAOYSA-N,BSJWXTFSCUFKFF,CC(=O)Nc1ccccc1NC(=O)CC(C)(C)C,geom_drugs,True,batch6,-5.489584922790527,0.2665875852108001,3.5062472820281982,4.760705471038818,2.4466588497161865,0.8764731287956238,1.0,0.9014156460762024,0.5555555820465088,2.0,1.8791664838790896,0.0,0.0,3.252859354019165,0.0,0.0,0.7588029503822327,0.0,0.0,5.0,19.0,2.0,0.0,0.0,0.1846692264080047,-5.489584922790527
BSVKTDZTZBLGIA-UHFFFAOYSA-N,BSVKTDZTZBLGIA,O=C(CSCc1ccccc1)Nc1ccccc1,geom_drugs,True,batch6,-5.342710494995117,0.2859056293964386,2.6661221981048584,3.353147268295288,1.5666451454162598,0.8573476672172546,1.0,0.8973469734191895,0.6666666865348816,1.0,1.9537620544433592,0.0,0.0,4.022050380706787,0.3905953466892242,0.0,0.6157795786857605,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.1991045176982879,-5.342710494995117
BTFOXUFGUUCOKN-UHFFFAOYSA-O,BTFOXUFGUUCOKN,Cc1ccccc1N1C(N)=NC([NH3+])=NC1(C)C,geom_drugs,True,batch6,-5.881192207336426,0.3510562181472778,0.4437262117862701,1.6163101196289062,3.366936206817627,0.8024659752845764,1.0,1.0,1.0,0.0,2.1886565685272217,0.0,0.0458384715020656,3.2140650749206543,0.0,0.0458407402038574,0.3109658658504486,1.0,0.4417423605918884,11.0,23.0,5.0,1.0,0.3603333234786987,0.1511668264865875,-5.881192207336426
BTFWPUWBFUUBOH-UHFFFAOYSA-N,BTFWPUWBFUUBOH,O=C(Nc1ccccc1N1CCCC1)c1cccnc1Cl,geom_drugs,True,batch6,-4.838418960571289,0.2059828490018844,3.810446739196778,4.248563289642334,1.337506890296936,0.9517992734909058,0.8128035664558411,0.6079601049423218,0.4761904776096344,1.0,1.9746156930923464,0.0,0.0,3.816338062286377,0.3506668210029602,0.0,0.7767869234085083,0.0,0.0,6.0,10.0,3.0,1.0,0.0,0.1799371391534805,-4.838418960571289
BTMCHPRKOLLIOZ-UHFFFAOYSA-N,BTMCHPRKOLLIOZ,O=C1NC(=O)C(=CN2CCc3ccccc32)C(=O)N1,geom_drugs,True,batch6,-7.392901420593262,0.3490178883075714,1.588472843170166,1.4830278158187866,2.79172682762146,0.7787240147590637,1.0,1.0,0.7894737124443054,1.0,1.8096446990966797,0.0,0.0237158946692943,4.727118492126465,0.4903275668621063,0.0424857214093208,0.517217218875885,0.0,0.0,6.0,21.0,3.0,1.0,0.1542499959468841,0.4628818333148956,-7.392901420593262
BTMHLCDEESEUKQ-UHFFFAOYSA-N,BTMHLCDEESEUKQ,O=S(=O)(NC1CCCCCCC1)c1cccs1,geom_drugs,True,batch6,-5.480977535247803,0.2779456079006195,2.773911237716675,3.9873805046081543,2.26717472076416,0.8734910488128662,1.0,1.0,0.7058823704719543,1.0,2.0472567081451416,0.0,0.0,5.334993362426758,0.2590615153312683,0.0,0.7679719924926758,0.0,0.0,6.0,25.0,2.0,0.0,0.0,0.1641842573881149,-5.480977535247803
BTOUYSBEUMMTTK-UHFFFAOYSA-N,BTOUYSBEUMMTTK,CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1cccs1,geom_drugs,True,batch6,-5.50669002532959,0.2816155552864074,2.006517171859741,1.890036702156067,2.5906267166137695,0.8881146907806396,1.0,1.0,0.7894737124443054,0.0,2.3847014904022217,0.0,0.0,2.8922998905181885,0.7747035026550293,0.0,0.5212748050689697,0.0,0.0,5.0,19.0,3.0,0.0,0.0,0.3388210833072662,-5.50669002532959
BTSLXLVSRNBQDM-UHFFFAOYSA-N,BTSLXLVSRNBQDM,CC(C)(C)c1ccc(C(=O)Nc2cccnc2)cc1,geom_drugs,True,batch6,-5.643793106079102,0.2689727246761322,3.1535537242889404,3.2872064113616943,1.3888133764266968,0.8948530554771423,1.0,1.0,0.6842105388641357,1.0,2.076673984527588,0.0,0.0,4.1572394371032715,0.4541091620922088,0.0,0.7862034440040588,0.0,0.0,11.0,23.0,2.0,1.0,0.0,0.176518514752388,-5.643793106079102
BTWJITAQMDZBHX-UHFFFAOYSA-N,BTWJITAQMDZBHX,CC12COC3(C(=O)Nc4nccs4)CC1CCC32C,geom_drugs,True,batch6,-6.469887733459473,0.2830669581890106,1.9206386804580688,1.8773301839828491,2.5598347187042236,0.884587824344635,1.0,1.0,0.7894737124443054,0.0,2.102864027023315,0.0,0.0,2.107642650604248,0.5875720381736755,0.0,0.8578611016273499,0.0,0.0,9.0,27.0,3.0,1.0,0.0,0.1468190848827362,-6.469887733459473
BTWLIFRLOVAGRN-RLNIWOOCSA-N,BTWLIFRLOVAGRN,CN1CC(c2ccc(Cl)c(Cl)c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12,geom_drugs,True,batch6,-4.314199924468994,0.2500000596046448,5.4258952140808105,5.11060905456543,0.1929616034030914,1.4275555610656738,1.0,1.0,0.3333333432674408,0.0,2.361339569091797,0.0,0.0,7.25,0.3247778415679931,0.0,0.0783211588859558,0.0,0.0,4.0,18.0,0.0,1.0,0.0,0.2519702017307281,-4.314199924468994
BTXHXZFWVACDHW-VMPITWQZSA-N,BTXHXZFWVACDHW,CN1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1,geom_drugs,True,batch6,-6.5774006843566895,0.300078272819519,0.6922367215156555,1.3367598056793213,2.933389186859131,0.8976343870162964,1.0,1.0,0.7894737124443054,0.0,2.1956863403320312,0.0,0.0492163747549057,5.13697624206543,0.3169372677803039,0.1257373839616775,1.0,0.0,0.0,7.0,25.0,3.0,1.0,0.0,0.1573377400636673,-6.5774006843566895
BUBMOYZWKAXWQP-UHFFFAOYSA-N,BUBMOYZWKAXWQP,O=C(NCCN1CCOCC1)c1cccc(Cl)c1,geom_drugs,True,batch6,-5.394902229309082,0.351637989282608,0.8129848837852478,2.328071117401123,2.99130916595459,0.8689605593681335,1.0,1.0,0.7777777910232544,0.0,2.2582833766937256,0.0,0.136805385351181,3.3123764991760254,0.5591514110565186,0.1372379809617996,1.0,0.0,0.0,4.0,21.0,3.0,3.0,0.0,0.1086844950914383,-5.394902229309082
BUDFXBPHNQWBOZ-UHFFFAOYSA-N,BUDFXBPHNQWBOZ,CCOC(=O)N1N=C(C)CC1(O)c1ccc(Cl)cc1,geom_drugs,True,batch6,-4.911449432373047,0.2082049250602722,4.216001987457275,4.5654168128967285,1.3846293687820437,0.8778207898139954,0.7076653242111206,0.7076653242111206,0.4210526347160339,1.0,2.064747095108032,0.0,0.0117852557450532,5.546748638153076,0.4499502182006836,0.0466959029436111,1.0,0.0,0.0,1.0,12.0,0.0,1.0,0.0,0.1855090260505676,-4.911449432373047
BUEMVSKYODJMFI-UHFFFAOYSA-O,BUEMVSKYODJMFI,CC[NH2+]CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,geom_drugs,True,batch6,-5.168378829956055,0.1876136511564254,4.409915924072266,5.251770496368408,2.8714048862457275,1.1033117771148682,0.7461751699447632,0.7461751699447632,0.4000000059604645,1.0,1.8640140295028689,0.0,0.0230037830770015,4.763271331787109,0.1142158210277557,0.0847546234726905,0.356154054403305,0.0,0.0,1.0,13.0,0.0,1.0,0.0,0.339635968208313,-5.168378829956055
BUIZWUHTUPUZCX-UHFFFAOYSA-N,BUIZWUHTUPUZCX,COC(=O)c1sccc1NC(=O)c1csc(C)c1,geom_drugs,True,batch6,-4.3274149894714355,0.25800222158432,4.970717906951904,4.733978271484375,0.6087599396705627,0.8217921257019043,0.8031948804855347,0.5722878575325012,0.5,1.0,2.0680768489837646,0.0,0.0003815155650954,7.271993637084961,0.2973410487174988,0.0481743551790714,0.3529539406299591,0.0,0.0,5.0,11.0,2.0,1.0,0.0,0.1794672459363937,-4.3274149894714355
BUVCCOBAINSNSF-UHFFFAOYSA-N,BUVCCOBAINSNSF,O=C1CCC([N+](=O)[O-])C(c2ccccc2C(F)(F)F)N1,geom_drugs,True,batch6,-5.138364791870117,0.3106554448604584,3.8736395835876465,4.587667465209961,1.9346801042556765,0.8164587616920471,1.0,0.6979365348815918,0.6000000238418579,1.0,1.9404796361923216,0.0,0.0001109403383452,7.0953803062438965,0.0,0.0098540419712662,0.4872642457485199,0.0,0.0,4.0,13.0,5.0,1.0,0.2039999961853027,0.2381032109260559,-5.138364791870117
BVAYYMPCJWXVQO-UHFFFAOYSA-N,BVAYYMPCJWXVQO,O=C(Cn1cccc1)Nc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch6,-5.208488464355469,0.308604747056961,1.7074899673461914,2.8504960536956787,3.054783582687378,0.8248602151870728,1.0,0.845880389213562,0.699999988079071,1.0,2.0829503536224365,0.0,0.0079632615670561,2.971116542816162,0.5741504430770874,0.0080682421103119,0.8650152683258057,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1462407261133194,-5.208488464355469
BVBXCKKSUQBFBZ-LFIBNONCSA-N,BVBXCKKSUQBFBZ,C/C(=N\NC(=O)c1cccnc1)c1ccccc1,geom_drugs,True,batch6,-4.834084510803223,0.3328311741352081,1.9838120937347412,3.276747226715088,2.1267988681793213,0.7991684675216675,1.0,0.8454599976539612,0.7222222089767456,0.0,2.348749876022339,0.0,0.0,2.711186647415161,0.0,0.0,0.5350058078765869,0.0,0.0,6.0,16.0,4.0,0.0,0.0,0.1234701052308082,-4.834084510803223
BVHBLKMOIIUOBU-BMRADRMJSA-N,BVHBLKMOIIUOBU,Cc1ccc(C(=O)N/N=C2\CC3CC=CC23)c(C)c1,geom_drugs,True,batch6,-5.248839378356934,0.282471239566803,1.455225110054016,2.81781268119812,2.6087164878845215,0.8860214948654175,1.0,1.0,0.7894737124443054,0.0,2.431346654891968,0.0,0.0,3.0320324897766113,0.0,0.0,0.3748279213905334,0.0,0.0,8.0,22.0,3.0,0.0,0.0,0.2330149859189987,-5.248839378356934
BWAFLODPHBKWPC-UHFFFAOYSA-N,BWAFLODPHBKWPC,CCC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1,geom_drugs,True,batch6,-6.0216498374938965,0.216895580291748,4.477136611938477,4.784395217895508,1.847580313682556,0.9674265384674072,0.8595577478408813,0.7721186280250549,0.5,1.0,1.848216891288757,0.0,0.0045538223348557,1.299088954925537,0.6693348288536072,0.0112383570522069,1.0,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.1370531320571899,-6.0216498374938965
BWMMMBOENFXDFH-UHFFFAOYSA-N,BWMMMBOENFXDFH,Cc1oc2c(c1C(=O)NCc1ccccc1)CCCC2,geom_drugs,True,batch6,-5.031886577606201,0.2690507471561432,0.3512379825115204,1.9203583002090456,3.3255550861358643,0.925275981426239,1.0,1.0,0.8500000238418579,0.0,2.262533187866211,0.0,0.0,1.393808126449585,0.5998624563217163,0.0,0.795539140701294,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.1387947648763656,-5.031886577606201
BWNKORZLHTWKHL-UHFFFAOYSA-N,BWNKORZLHTWKHL,Cc1ccc(N=CNc2ccc(C)cc2C)c(C)c1,geom_drugs,True,batch6,-5.91729736328125,0.2600993514060974,1.6768001317977903,2.946647882461548,3.0061604976654053,0.9215483665466307,1.0,1.0,0.7368420958518982,1.0,1.9434932470321655,0.0,0.0,3.618504524230957,0.5347440838813782,0.0,1.0,0.0,0.0,3.0,24.0,2.0,1.0,0.0,0.1322512775659561,-5.91729736328125
BWVQUXBPGPGFOS-UHFFFAOYSA-N,BWVQUXBPGPGFOS,COCCNC(=O)Cn1nc(C(F)(F)F)cc1C,geom_drugs,True,batch6,-5.080112457275391,0.3391259908676147,0.4472589492797851,1.32634174823761,3.220211982727051,0.7979354858398438,1.0,1.0,0.9444444179534912,0.0,2.138805866241455,0.0,0.0119747910648584,3.1475918292999268,0.7674573063850403,0.0119830165058374,0.5559195280075073,0.0,0.0,8.0,21.0,5.0,1.0,0.0,0.2278836518526077,-5.080112457275391
BWVXLKIIZHLGMK-UHFFFAOYSA-N,BWVXLKIIZHLGMK,COc1ccc(CC(=O)Nc2nncs2)cc1,geom_drugs,True,batch6,-5.556260108947754,0.3513857424259186,1.7650777101516724,1.936476707458496,2.84981369972229,0.7622939348220825,1.0,0.8973469734191895,0.7058823704719543,1.0,1.9693405628204343,0.0,0.0,2.3954336643218994,0.6005328297615051,0.0,0.6795219779014587,0.0,0.0,6.0,18.0,3.0,2.0,0.0410999990999698,0.1182475164532661,-5.556260108947754
BWYSPOTUNIDDMX-QGMBQPNBSA-N,BWYSPOTUNIDDMX,O=C(N/N=C/c1c(Cl)cccc1Cl)c1cccc(F)c1,geom_drugs,True,batch6,-6.399092674255371,0.2741713225841522,2.812140464782715,3.736726760864258,2.6641886234283447,0.8819785118103027,1.0,0.8689863085746765,0.6499999761581421,1.0,2.036036968231201,0.0,0.0,4.656604766845703,0.303922563791275,0.0,0.6990527510643005,0.0,0.0,2.0,13.0,3.0,0.0,0.0,0.2747689485549927,-6.399092674255371
BXEIBFVJOXYMFQ-UHFFFAOYSA-N,BXEIBFVJOXYMFQ,O=S1(=O)N=C2CCCCCN2C(c2ccc(F)cc2)N1,geom_drugs,True,batch6,-4.871568202972412,0.2942067086696625,4.0983991622924805,3.025096654891968,0.8528916835784912,0.8891182541847229,0.9765886664390564,0.8276538848876953,0.449999988079071,1.0,1.730191707611084,0.0,0.0641075000166893,4.298968315124512,0.2918962836265564,0.1734069585800171,0.4292383193969726,0.0,0.0,9.0,19.0,2.0,1.0,0.0118000004440546,0.1744641214609146,-4.871568202972412
BXRFUKYNKXMEFK-UHFFFAOYSA-N,BXRFUKYNKXMEFK,CN1CCN(c2ccccc2NC(=O)c2c(F)cccc2F)CC1,geom_drugs,True,batch6,-6.1816205978393555,0.2563076615333557,3.5643744468688965,4.13506555557251,1.6460124254226685,1.0548243522644043,1.0,0.8689712882041931,0.5833333134651184,2.0,1.869255781173706,0.0,0.0539805851876735,5.126996994018555,0.6114004254341125,0.1365859061479568,1.0,0.0,0.0,6.0,15.0,3.0,2.0,0.0,0.1361264884471893,-6.1816205978393555
BXTSVCCJBLVALF-UHFFFAOYSA-N,BXTSVCCJBLVALF,CCOC(=O)c1ccccc1NC(=S)N1CCCCC1,geom_drugs,True,batch6,-4.4605841636657715,0.235231414437294,4.726165771484375,4.176032543182373,1.8019838333129885,0.9687741994857788,0.9384992122650146,0.7020052075386047,0.449999988079071,1.0,1.8939945697784424,0.0,0.0019262651912868,6.793269634246826,0.35695281624794,0.0485930182039737,0.3473956882953644,0.0,0.0,8.0,15.0,2.0,3.0,0.0,0.154200792312622,-4.4605841636657715
BYHAVONFGOLHBH-UHFFFAOYSA-N,BYHAVONFGOLHBH,Cc1cccc(C)c1NC(=O)C(c1ccc(Cl)cc1Cl)N1CCCCC1,geom_drugs,True,batch6,-4.9865851402282715,0.253770112991333,4.00948429107666,4.849370956420898,1.8198927640914917,1.2644014358520508,1.0,0.9970521926879884,0.4615384638309479,1.0,2.04477858543396,0.0,0.0305758491158485,5.475535869598389,0.4361663162708282,0.1115782484412193,0.7212015390396118,0.0,0.0,7.0,20.0,2.0,0.0,0.0,0.1251243948936462,-4.9865851402282715
BYJHTDOYXMLKFQ-XNTDXEJSSA-N,BYJHTDOYXMLKFQ,COc1cc(/C=N/Nc2ccccc2)ccc1O,geom_drugs,True,batch6,-5.7100725173950195,0.3193324506282806,0.8459277153015137,2.5508391857147217,3.038668155670166,0.8039856553077698,1.0,0.8195165395736694,0.7222222089767456,1.0,1.842393398284912,0.0,0.0,4.202642440795898,0.5714606046676636,0.0,0.6114097237586975,0.0,0.0,1.0,15.0,4.0,2.0,0.0,0.1286966800689697,-5.7100725173950195
BYJQAPYDPPKJGH-UHFFFAOYSA-N,BYJQAPYDPPKJGH,O=C(O)CCc1c(C(=O)O)[nH]c2ccccc12,geom_drugs,True,batch6,-5.041622161865234,0.3523781299591064,3.829767942428589,3.205759286880493,1.6639349460601809,0.7239856719970703,0.8810122013092041,0.7935730814933777,0.5882353186607361,1.0,1.8251091241836548,0.0,0.0,3.539229393005371,0.6105746626853943,0.0,0.4542432427406311,0.0,0.0,5.0,14.0,1.0,5.0,0.1013000011444091,0.1287722736597061,-5.041622161865234
BYMXOVGZGJZOBB-UHFFFAOYSA-N,BYMXOVGZGJZOBB,CCN1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1,geom_drugs,True,batch6,-4.766031265258789,0.2465198785066604,4.478732585906982,5.079587936401367,1.9372308254241943,1.0611612796783447,0.9781801104545592,0.7676295638084412,0.52173912525177,0.0,2.1471149921417236,0.0,0.0004499519709497,7.636756896972656,0.0601889602839946,0.1234375387430191,0.608428418636322,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.2030628025531768,-4.766031265258789
BYPMLXJTXCLBOI-UHFFFAOYSA-N,BYPMLXJTXCLBOI,O=C(NCc1cccnc1)Nc1ccccc1Cl,geom_drugs,True,batch6,-5.892086505889893,0.3235381543636322,1.9246492385864256,3.3599987030029297,2.518638849258423,0.8115842342376709,1.0,0.8811323046684265,0.7222222089767456,1.0,1.8457289934158323,0.0,0.0212928373366594,3.2429754734039307,0.0,0.0426053404808044,0.4513925015926361,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1757044494152069,-5.892086505889893
BYSZTGDIOBGUMO-UHFFFAOYSA-O,BYSZTGDIOBGUMO,COc1ccc2nc(SCC[NH+](C)C)[nH]c2c1,geom_drugs,True,batch6,-5.845676898956299,0.315537542104721,1.48031485080719,3.004105567932129,2.691593885421753,0.8333190083503723,1.0,0.94516521692276,0.8823529481887817,0.0,2.120156526565552,0.0,0.013070760294795,5.777678489685059,0.2638881504535675,0.1376386284828186,0.494091123342514,0.0,0.0,4.0,18.0,4.0,3.0,0.0,0.1092882379889488,-5.845676898956299
BYTIEJWXJRGPFC-UHFFFAOYSA-N,BYTIEJWXJRGPFC,Cc1ccc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc1,geom_drugs,True,batch6,-5.8203630447387695,0.2920511364936828,4.260249137878418,3.3498287200927734,0.1868286430835724,0.846767008304596,1.0,0.8714034557342529,0.523809552192688,1.0,1.9250513315200808,0.0,0.0008193188696168,6.411044120788574,0.6504666209220886,0.0107878362759947,0.2567550241947174,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.1786925047636032,-5.8203630447387695
BZMGPNPRZNZFNL-AATRIKPKSA-N,BZMGPNPRZNZFNL,Cc1cc(C)nc(NC(=O)/C=C/c2cccs2)c1,geom_drugs,True,batch6,-5.108016014099121,0.2954205572605133,3.2294254302978516,2.7517592906951904,0.8143929243087769,0.8403154015541077,1.0,0.8973469734191895,0.6666666865348816,1.0,1.870255947113037,0.0,0.0,4.015480995178223,0.4290108978748321,0.0,0.3144992291927337,0.0,0.0,10.0,18.0,3.0,1.0,0.0,0.1794130355119705,-5.108016014099121
BZNBVLRJNRSLOA-UHFFFAOYSA-N,BZNBVLRJNRSLOA,Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1,geom_drugs,True,batch6,-5.633289813995361,0.3382823765277862,2.3946006298065186,1.4586938619613647,2.0779290199279785,0.7817634344100952,1.0,0.7935730814933777,0.7777777910232544,1.0,1.7643353939056396,0.0,0.0051161902956664,5.072369575500488,0.8923584818840027,0.0122908111661672,0.5423318147659302,0.0,0.0,9.0,14.0,3.0,0.0,0.0,0.1527808755636215,-5.633289813995361
BZOSXVJJEMFCIF-UHFFFAOYSA-N,BZOSXVJJEMFCIF,O=C1NC(C(=O)O)=CC(c2cccc(Cl)c2Cl)N1,geom_drugs,True,batch6,-5.880154132843018,0.3478913903236389,2.7935545444488525,1.822767972946167,1.8739341497421265,0.7836272120475769,1.0,1.0,0.7777777910232544,1.0,1.9155365228652952,0.0,0.0296730957925319,4.346038341522217,0.5680362582206726,0.0412063226103782,0.6966610550880432,0.0,0.0,6.0,17.0,2.0,4.0,0.1228666678071022,0.1841165125370025,-5.880154132843018
BZOYUGBBHFLYKE-UHFFFAOYSA-N,BZOYUGBBHFLYKE,COc1ccc(Cc2c(O)nc[nH]c2=O)cc1,geom_drugs,True,batch6,-5.779582500457764,0.3833523392677307,1.9420522451400757,3.252312660217285,2.7636070251464844,0.7350537776947021,1.0,0.86733478307724,0.8235294222831726,0.0,2.1376349925994873,0.0,0.0,1.1196396350860596,0.769593358039856,0.0,1.0,1.0,0.8073910474777222,5.0,15.0,4.0,2.0,0.2028000056743621,0.1469319611787796,-5.779582500457764
BZTGYMVSCXQSQG-UHFFFAOYSA-N,BZTGYMVSCXQSQG,CN1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,geom_drugs,True,batch6,-6.709758758544922,0.2806975543498993,1.4012174606323242,1.7449016571044922,2.9740474224090576,0.9254767298698424,1.0,1.0,0.800000011920929,0.0,2.363173484802246,0.0,0.0260044541209936,5.1645965576171875,0.1098498255014419,0.1365000158548355,0.2028440535068512,0.0,0.0,5.0,25.0,4.0,3.0,0.0,0.1694085001945495,-6.709758758544922
CAHYBXRVISPHFZ-LHHJGKSTSA-N,CAHYBXRVISPHFZ,C/C=C(\C)CN1CCN(c2cc(C)ccc2C)CC1,geom_drugs,True,batch6,-6.688513278961182,0.2674028873443603,1.363965392112732,2.918891429901123,3.068156480789185,0.9902508854866028,1.0,1.0,0.7894737124443054,0.0,2.1933116912841797,0.0,0.0236065927892923,5.040165901184082,0.0,0.110082022845745,0.3783848881721496,0.0,0.0,6.0,29.0,2.0,1.0,0.0,0.1681780964136123,-6.688513278961182
CAPPZGDXDOBFFZ-UHFFFAOYSA-N,CAPPZGDXDOBFFZ,COc1cc(Br)c(CN2CCCN(C)CC2)cc1OC,geom_drugs,True,batch6,-6.529132843017578,0.2869378626346588,0.8922665119171143,1.326509714126587,2.9992380142211914,1.0242867469787598,1.0,1.0,0.800000011920929,0.0,2.162059545516968,0.0,0.0739473477005958,4.698099613189697,0.3355740010738373,0.1295969188213348,1.0,0.0,0.0,6.0,27.0,3.0,2.0,0.0,0.1845590025186538,-6.529132843017578
CAXPXOALRMFRLD-UHFFFAOYSA-N,CAXPXOALRMFRLD,CCOC1OC(=O)C(Cl)=C1Nc1ccc(C)cc1C,geom_drugs,True,batch6,-5.6799540519714355,0.2940264940261841,1.6168298721313477,2.9155426025390625,2.789259433746338,0.8943082690238953,1.0,1.0,0.8947368264198303,0.0,2.3425848484039307,0.0,0.0329919718205928,4.406315803527832,0.3876267969608307,0.0474683754146099,0.7303985953330994,0.0,0.0,3.0,23.0,4.0,3.0,0.0,0.1708021163940429,-5.6799540519714355
CAXVXLIMLXPGLH-UHFFFAOYSA-N,CAXVXLIMLXPGLH,Cc1ccc(C(C)NC(=O)C2CCCO2)cc1C,geom_drugs,True,batch6,-6.133137226104736,0.2717900276184082,3.5723962783813477,3.276281356811523,0.7917540669441223,0.8876845836639404,1.0,1.0,0.6111111044883728,1.0,1.8174234628677368,0.0,0.0,4.976029396057129,0.5709203481674194,0.0,0.4838011562824249,0.0,0.0,13.0,22.0,1.0,2.0,0.0,0.1911956518888473,-6.133137226104736
CAZGUPBPCZYHEG-UHFFFAOYSA-N,CAZGUPBPCZYHEG,Cc1ccc(NC(=S)NN2CCN(C)CC2)c(C)c1,geom_drugs,True,batch6,-5.800471782684326,0.2650014460086822,1.0278147459030151,1.499095797538757,2.665182113647461,0.9583368897438048,1.0,0.94516521692276,0.7368420958518982,1.0,2.078082799911499,0.0,0.0299387704581022,5.658919334411621,0.5562267303466797,0.1357378512620926,0.497495025396347,1.0,0.5034276247024536,7.0,18.0,3.0,1.0,0.0,0.2274106591939926,-5.800471782684326
CBFGRFDAZPIPSV-UHFFFAOYSA-N,CBFGRFDAZPIPSV,O=C(Nc1ccc2c(c1)OCCO2)c1cccnc1,geom_drugs,True,batch6,-5.7502241134643555,0.3231889307498932,2.6788671016693115,3.0194568634033203,1.360451340675354,0.7986810207366943,1.0,0.8454599976539612,0.6842105388641357,1.0,1.82842481136322,0.0,0.0,4.432963848114014,0.4084239602088928,0.0,0.2907108068466186,0.0,0.0,5.0,16.0,4.0,3.0,0.006000000052154,0.1278358548879623,-5.7502241134643555
CBGWYIJMLGPKSK-UHFFFAOYSA-N,CBGWYIJMLGPKSK,O=C(NC1CCCCC1)c1ccc2snnc2c1,geom_drugs,True,batch6,-5.60476016998291,0.3112646043300628,1.388537883758545,2.6972265243530273,2.9211721420288086,0.830738365650177,1.0,1.0,0.8333333134651184,0.0,2.4367735385894775,0.0,0.0,2.062735080718994,0.0,0.0,0.5908659100532532,0.0,0.0,4.0,25.0,2.0,1.0,0.0,0.1553264111280441,-5.60476016998291
CBKCHNQBRGLBHJ-UHFFFAOYSA-N,CBKCHNQBRGLBHJ,CNC(=S)NCCC(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,-4.04464864730835,0.2234403043985366,3.954098701477051,5.015553951263428,2.2165699005126953,0.9871827960014344,0.94516521692276,0.94516521692276,0.5,2.0,1.9070392847061155,0.0,0.0,7.605856895446777,0.0,0.0,0.3038309216499328,0.0,0.0,4.0,18.0,0.0,1.0,0.0,0.1615766286849975,-4.04464864730835
CBNAFWWBDIYBDF-UHFFFAOYSA-N,CBNAFWWBDIYBDF,O=C(OC1CSc2nc3ccccc3n2C1)c1ccco1,geom_drugs,True,batch6,-4.78861665725708,0.2920029461383819,0.4072054922580719,1.9925296306610107,3.2940452098846436,0.8915555477142334,1.0,1.0,0.8095238208770752,1.0,1.933816909790039,0.0,0.0483513735234737,1.601298213005066,0.4289425313472748,0.0916023105382919,0.8937028646469116,0.0,0.0,2.0,19.0,4.0,2.0,0.0,0.1933567523956298,-4.78861665725708
CBXZCXFSSRYOGA-UHFFFAOYSA-N,CBXZCXFSSRYOGA,CN(C(=S)NC1CCCCC1)C1(c2ccccc2Cl)CCCCC1=O,geom_drugs,True,batch6,-3.7161426544189458,0.1484890133142471,5.598358631134033,6.270069599151611,2.2322373390197754,1.25835120677948,0.6339035630226135,0.6339035630226135,0.2800000011920929,1.0,1.7031084299087524,0.0,0.0,7.626635551452637,0.0,0.0,0.7129725813865662,0.0,0.0,3.0,11.0,0.0,0.0,0.0,0.389075368642807,-3.7161426544189458
CBZLKJDOSMRWOF-UHFFFAOYSA-N,CBZLKJDOSMRWOF,Cc1ccc(C(O)(c2ccccc2)c2ccccc2C(C)N(C)C)c(C)c1,geom_drugs,True,batch6,-4.365411281585693,0.2400036454200744,4.925533771514893,5.499868869781494,1.636028289794922,1.304315447807312,1.0,0.9970521926879884,0.3703703582286834,1.0,1.892970323562622,0.0,8.553853945159062e-07,9.868209838867188,0.0712404176592826,0.115059033036232,0.5744443535804749,0.0,0.0,5.0,20.0,0.0,0.0,0.0,0.187497079372406,-4.365411281585693
CCAJPIVYWHDAAQ-UHFFFAOYSA-N,CCAJPIVYWHDAAQ,COC(=O)c1sccc1NC(=S)N1CCC(C)CC1,geom_drugs,True,batch6,-4.9040446281433105,0.2589242160320282,4.376625061035156,4.114983558654785,0.4185073673725128,0.936802864074707,1.0,0.8276538848876953,0.5263158082962036,1.0,1.9630730152130127,0.0,0.0063227475620806,6.0433454513549805,0.5810376405715942,0.0477179251611232,0.3223463892936706,0.0,0.0,10.0,18.0,2.0,3.0,0.0,0.128103882074356,-4.9040446281433105
CCSNKWKVTPEEAT-UHFFFAOYSA-N,CCSNKWKVTPEEAT,O=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1,geom_drugs,True,batch6,-6.121954917907715,0.3776467442512512,0.9770910143852234,1.7732040882110596,3.4141769409179688,0.7550394535064697,1.0,0.884405255317688,0.8235294222831726,0.0,2.610949754714966,0.0,0.0231433380395174,1.6232560873031616,0.5827680826187134,0.0430876873433589,1.0,0.0,0.0,3.0,13.0,4.0,1.0,0.1315555572509765,0.1525644659996032,-6.121954917907715
CCYCJDYRWZROCX-UHFFFAOYSA-N,CCYCJDYRWZROCX,C[N+](C)(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,geom_drugs,True,batch6,-4.699988842010498,0.2543187141418457,3.537075996398926,4.239386558532715,1.7264145612716677,1.056458830833435,1.0,0.9589627385139464,0.523809552192688,0.0,2.123368263244629,0.0,0.0052621546201407,6.386186599731445,0.0,0.1331710368394851,0.1159067749977111,0.0,0.0,9.0,18.0,1.0,1.0,0.0,0.3174800872802734,-4.699988842010498
CCYTVURPPVMWHN-UHFFFAOYSA-N,CCYTVURPPVMWHN,Cc1ccc2[nH]c(-c3ccccc3)c(CN3CCCC3)c(=O)c2c1,geom_drugs,True,batch6,-6.278243064880371,0.2626903355121612,2.989375352859497,3.70466423034668,1.7706485986709597,1.096745491027832,1.0,1.0,0.625,0.0,2.253837823867798,0.0,0.0263541098684072,5.609736442565918,0.3126109540462494,0.1125425621867179,1.0,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.1492206156253814,-6.278243064880371
CDCGNSIPUSWYOD-UHFFFAOYSA-N,CDCGNSIPUSWYOD,O=C(COc1ccccc1)Nc1ccccc1O,geom_drugs,True,batch6,-5.653407573699951,0.3330161571502685,0.9404699802398682,2.41582989692688,2.9128174781799316,0.7856057286262512,1.0,1.0,0.9444444179534912,1.0,1.7699332237243652,0.0,0.0,5.289249897003174,0.0572388879954814,0.0,0.4527985453605652,0.0,0.0,5.0,21.0,4.0,3.0,0.0,0.2429044991731643,-5.653407573699951
CDFOUWJQPXLDGX-UHFFFAOYSA-N,CDFOUWJQPXLDGX,CN(C)CCSc1nnc2sc3ccccc3n12,geom_drugs,True,batch6,-5.660218715667725,0.3586262166500091,1.8533517122268677,3.3761510848999023,2.4197356700897217,0.8555698990821838,1.0,0.8973469734191895,0.8333333134651184,0.0,2.2994186878204346,0.0,0.1372908800840377,3.1303536891937256,0.5403300523757935,0.1374574601650238,0.5424244403839111,0.0,0.0,5.0,18.0,4.0,1.0,0.0,0.1363661736249923,-5.660218715667725
CDOMGPAYQNBRPL-UHFFFAOYSA-N,CDOMGPAYQNBRPL,Cc1ccc(N2CN(Cc3ccco3)CNC2=S)cc1,geom_drugs,True,batch6,-5.321878910064697,0.3228785097599029,3.204233169555664,4.189054012298584,1.8212400674819944,0.9278852939605712,1.0,0.8973469734191895,0.6499999761581421,0.0,2.12630295753479,0.0,0.1211906224489212,2.263360023498535,0.7885123491287231,0.1509107053279876,1.0,0.0,0.0,6.0,18.0,4.0,2.0,0.0,0.1064408123493194,-5.321878910064697
CDXYXEUKRKIFHQ-UHFFFAOYSA-N,CDXYXEUKRKIFHQ,Cc1cccc(C)c1N(Cc1ccccc1F)S(C)(=O)=O,geom_drugs,True,batch6,-5.282543182373047,0.2577704489231109,3.5831780433654785,4.486698627471924,1.8109805583953855,0.982308268547058,1.0,0.9439491033554076,0.6666666865348816,0.0,2.176846742630005,0.0,0.0,4.767484188079834,0.3006593585014343,0.0,0.8126601576805115,0.0,0.0,6.0,16.0,2.0,0.0,0.0,0.1823997497558593,-5.282543182373047
CDYUBGFAYXLJDK-LFIBNONCSA-N,CDYUBGFAYXLJDK,COc1ccccc1/C=N/NC1=NCCCCC1,geom_drugs,True,batch6,-5.738837242126465,0.318203866481781,1.6552252769470217,3.201173782348633,2.2391979694366455,0.8614193797111511,1.0,0.8973469734191895,0.7222222089767456,0.0,2.308584690093994,0.0,0.0542293414473533,4.141883373260498,0.213415190577507,0.1353894472122192,0.8480560779571533,0.0,0.0,4.0,18.0,4.0,1.0,0.0,0.1247708797454834,-5.738837242126465
CEAQIKVMJBNSAI-UHFFFAOYSA-N,CEAQIKVMJBNSAI,CCOC(=O)CSc1nc2sccc2c(=O)[nH]1,geom_drugs,True,batch6,-5.66859245300293,0.3715880811214447,0.4735690355300903,1.6062959432601929,3.367509365081787,0.7707239985466003,1.0,0.6938678622245789,0.8823529481887817,0.0,2.4502227306365967,0.0,0.0376420803368091,2.601921796798706,0.6274953484535217,0.041163295507431,0.8018949627876282,0.0,0.0,1.0,11.0,5.0,2.0,0.2008333355188369,0.2078605145215988,-5.66859245300293
CEAXBCGXEKMBQX-UHFFFAOYSA-N,CEAXBCGXEKMBQX,COc1ccccc1CC(=O)NC1CCC(C)CC1,geom_drugs,True,batch6,-5.502904891967773,0.2647906243801117,1.0009793043136597,2.5895819664001465,2.760815143585205,0.942336916923523,1.0,1.0,0.9473684430122375,0.0,2.268308401107788,0.0,0.0,2.4289519786834717,0.0,0.0,0.6858739256858826,0.0,0.0,7.0,29.0,3.0,2.0,0.0,0.1328163295984268,-5.502904891967773
CEFLYJFGZHFCHL-UHFFFAOYSA-N,CEFLYJFGZHFCHL,Cc1cc(C)c2nc(NC(=O)C3CCCO3)sc2c1,geom_drugs,True,batch6,-4.736990451812744,0.2876159846782684,1.5390621423721311,1.3306983709335327,2.586867094039917,0.8742079138755798,1.0,0.9670400023460388,0.8421052694320679,0.0,2.333902359008789,0.0,0.0,2.119372844696045,0.0411945059895515,0.0,0.7292799949645996,0.0,0.0,1.0,17.0,4.0,1.0,0.0,0.1794377267360687,-4.736990451812744
CELMKKFSNGYGTN-UHFFFAOYSA-N,CELMKKFSNGYGTN,CC12CCC(=O)N1C(C(=O)Nc1cccc(F)c1)CS2,geom_drugs,True,batch6,-6.835608959197998,0.2701886892318725,2.9913649559020996,4.407135486602783,2.241690874099731,0.8916988968849182,1.0,0.8495286703109741,0.6499999761581421,1.0,1.9230858087539673,0.0,0.0,4.195918083190918,0.2179126143455505,0.0,0.477720558643341,0.0,0.0,5.0,18.0,4.0,1.0,0.0,0.2770221531391144,-6.835608959197998
CELWZDXDEBQSCG-UHFFFAOYSA-N,CELWZDXDEBQSCG,Cc1csc(SCC(=O)NC2CCCCC2)n1,geom_drugs,True,batch6,-4.976133823394775,0.2909892201423645,1.8711702823638916,2.916797876358032,3.070733547210694,0.8670681118965149,1.0,0.6719930768013,0.7058823704719543,0.0,2.324014186859131,0.0,0.0,3.634213447570801,0.0,0.0,0.6628805994987488,0.0,0.0,2.0,13.0,3.0,1.0,0.0,0.1196124926209449,-4.976133823394775
CEOMXLRSFSEVCS-UHFFFAOYSA-N,CEOMXLRSFSEVCS,Cc1nn(C)cc1CNC(=O)c1cccc(Br)c1,geom_drugs,True,batch6,-6.045409202575684,0.2975968420505523,1.6972039937973022,3.189718246459961,2.600085735321045,0.8541648983955383,1.0,0.9970521926879884,0.7777777910232544,0.0,2.1424481868743896,0.0,0.0,3.724646806716919,0.2874405682086944,0.0,0.452795535326004,0.0,0.0,6.0,20.0,4.0,1.0,0.0,0.1515054553747177,-6.045409202575684
CEQMZQRHTXAKGF-UHFFFAOYSA-N,CEQMZQRHTXAKGF,CCOC(=O)c1c(N)sc2c(O)c(Br)ccc12,geom_drugs,True,batch6,-4.242696285247803,0.3533213436603546,3.356875419616699,4.218096733093262,1.7700079679489136,0.7860358357429504,1.0,0.7457547783851624,0.7058823704719543,0.0,2.149188995361328,0.0,0.0236333366483449,3.336313962936402,0.0,0.0474867559969425,0.4872414469718933,0.0,0.0,3.0,14.0,3.0,2.0,0.1568749994039535,0.149651750922203,-4.242696285247803
CERLIWVZUDWLJS-ZROIWOOFSA-N,CERLIWVZUDWLJS,O=C1NC(=O)/C(=C/c2ccccc2Oc2ccc(Cl)cc2)S1,geom_drugs,True,batch6,-3.3461790084838867,0.2515071630477905,4.000693321228027,4.899118423461914,2.686835527420044,0.951598584651947,0.9547401666641236,0.6679243445396423,0.5454545617103577,0.0,2.3965179920196533,0.0,0.0,1.6163103580474854,0.4747150540351867,0.0,1.0,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.1280799806118011,-3.3461790084838867
CERNYGYBEWSHHI-UHFFFAOYSA-N,CERNYGYBEWSHHI,COc1ccc2ccccc2c1CN1CCCC(CO)C1,geom_drugs,True,batch6,-4.5948805809021,0.312407523393631,4.3890180587768555,4.036056995391846,0.4389317035675049,1.0051612854003906,1.0,0.927359104156494,0.4761904776096344,0.0,2.1344377994537354,0.0,0.1271075457334518,2.7142369747161865,0.7075628638267517,0.1348313838243484,1.0,1.0,0.911477029323578,8.0,20.0,2.0,2.0,0.0,0.1606840193271637,-4.5948805809021
CEUMUPUURKHUQJ-UHFFFAOYSA-N,CEUMUPUURKHUQJ,Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)cc1,geom_drugs,True,batch6,-4.953049659729004,0.2134090512990951,5.407339096069336,5.56969690322876,1.2448279857635498,1.2184659242630005,0.8934734463691711,0.7445386648178101,0.3793103396892547,1.0,1.8916469812393188,0.0,0.0,5.811750888824463,0.5544722080230713,0.0,0.656757116317749,0.0,0.0,3.0,13.0,2.0,2.0,0.0,0.1897962391376495,-4.953049659729004
CFIZFNDEKCMDNW-UHFFFAOYSA-N,CFIZFNDEKCMDNW,O=[n+]1cc(-c2ccc(Cl)cc2)n([O-])c2c1CCCCC2,geom_drugs,True,batch6,-6.60471773147583,0.2745649814605713,2.8813107013702393,4.004811763763428,2.0963292121887207,0.9138924479484558,1.0,0.9808375239372252,0.699999988079071,1.0,1.8375393152236936,0.0,0.0270464867353439,5.082566738128662,0.0694375187158584,0.131199449300766,0.1348426192998886,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.2260061502456665,-6.60471773147583
CFXKSPCNUWAEBK-UHFFFAOYSA-N,CFXKSPCNUWAEBK,COc1ccccc1CCC(=O)Nc1nccs1,geom_drugs,True,batch6,-5.526404857635498,0.2995847463607788,2.932328224182129,3.6053600311279297,2.0109713077545166,0.8334336876869202,1.0,1.0,0.6666666865348816,1.0,1.9031904935836792,0.0,0.0,4.8964080810546875,0.2338679581880569,0.0,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.1561269760131836,-5.526404857635498
CGAUTIFDHFGNAP-UHFFFAOYSA-N,CGAUTIFDHFGNAP,O=C(NCCCO)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-6.4466776847839355,0.2927127778530121,1.40769362449646,2.752095937728882,2.871802568435669,0.8449605703353882,1.0,1.0,0.8235294222831726,1.0,1.9522169828414917,0.0,0.0,3.3266406059265137,0.4691126644611358,0.0,0.8249107599258423,0.0,0.0,13.0,28.0,2.0,1.0,0.0,0.2155446857213974,-6.4466776847839355
CGBZZOXHTZXMNG-NXEZZACHSA-N,CGBZZOXHTZXMNG,CC(C)[C@H]1COC(NC2=N[C@@H](C(C)C)CO2)=N1,geom_drugs,True,batch6,-6.62723445892334,0.3156950771808624,0.3963071703910827,1.50297212600708,3.0319666862487793,0.8418064713478088,1.0,0.9970521926879884,0.8823529481887817,1.0,2.0200939178466797,0.0,0.0470062382519245,1.714266061782837,0.4068232178688049,0.0816246792674064,0.2347887903451919,0.0,0.0,4.0,20.0,5.0,3.0,0.0,0.0936045497655868,-6.62723445892334
CGCPHTXCNKUKRK-UHFFFAOYSA-O,CGCPHTXCNKUKRK,CN(C)CC[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12,geom_drugs,True,batch6,-5.5857768058776855,0.2227376401424408,4.323781490325928,4.627999782562256,1.1305954456329346,1.0793404579162598,0.9013687372207642,0.8454599976539612,0.4347825944423675,1.0,1.8618119955062864,0.0,0.013740736991167,6.195634841918945,0.4019111692905426,0.1295183002948761,1.0,1.0,0.4404296875,8.0,16.0,1.0,2.0,0.0,0.1398271918296814,-5.5857768058776855
CGIIECOSHYNCEC-UHFFFAOYSA-N,CGIIECOSHYNCEC,CC(C(N)=O)N1CC(c2ccccc2)CC1=O,geom_drugs,True,batch6,-7.20287561416626,0.3296500444412231,1.9998764991760256,1.5879980325698853,2.2043368816375732,0.7900214791297913,1.0,0.9232904314994812,0.7647058963775635,1.0,1.902669072151184,0.0,0.0,2.6205132007598877,0.0,0.0,0.7302870750427246,0.0,0.0,6.0,18.0,4.0,2.0,0.0566666685044765,0.1479691267013549,-7.20287561416626
CGUOOZDAHRSBJP-UHFFFAOYSA-N,CGUOOZDAHRSBJP,O=C(NC(=S)NCc1ccccc1)c1ccccc1F,geom_drugs,True,batch6,-5.45210075378418,0.2816503942012787,1.3414911031723022,2.599052667617798,2.984335660934448,0.8880286812782288,1.0,1.0,0.8500000238418579,0.0,2.118386745452881,0.0,0.0,1.6855534315109253,0.4433780312538147,0.0,1.0,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1710093021392822,-5.45210075378418
CGVSQDRPHOCWHN-UHFFFAOYSA-N,CGVSQDRPHOCWHN,O=C(Nc1ccccc1N1CCCC1)c1ccc2ccccc2c1,geom_drugs,True,batch6,-6.144654273986816,0.2414613962173462,3.355582475662231,3.851304054260254,1.5044472217559814,1.070480227470398,1.0,1.0,0.5416666865348816,1.0,1.999202013015747,0.0,0.0,4.2209954261779785,0.331890732049942,0.0,0.7353957891464233,0.0,0.0,8.0,19.0,2.0,1.0,0.0,0.1404969096183776,-6.144654273986816
CGXZQWUEHHMFGV-UHFFFAOYSA-N,CGXZQWUEHHMFGV,O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,-5.400064945220947,0.3076528310775757,3.5784008502960205,4.48769998550415,2.4236843585968018,0.8265806436538696,0.9749765992164612,0.7198113203048706,0.6315789222717285,0.0,2.1138429641723633,0.0,0.0,4.280153751373291,0.33408123254776,0.0,0.7723185420036316,0.0,0.0,1.0,13.0,4.0,3.0,0.0,0.1603335589170456,-5.400064945220947
CHCUJHHFWBQKSI-SFSYWFQMSA-N,CHCUJHHFWBQKSI,N=C1S/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1,geom_drugs,True,batch6,-6.920090675354004,0.2787556052207947,1.383491277694702,2.639000177383423,2.7635388374328613,0.8954265117645264,1.0,1.0,0.761904776096344,0.0,2.2384417057037354,0.0,0.0,2.2715003490448,0.0082375882193446,0.0,0.7623992562294006,1.0,0.3650016486644745,4.0,18.0,3.0,0.0,0.0,0.3416816294193268,-6.920090675354004
CHHFWTGIFLCCID-UHFFFAOYSA-N,CHHFWTGIFLCCID,COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1,geom_drugs,True,batch6,-5.872314453125,0.2400982528924942,4.078035831451416,3.1904420852661133,1.3202276229858398,1.1855196952819824,1.0,1.0,0.5,1.0,1.763500094413757,0.0,0.0,3.0520293712615967,0.4768765866756439,0.0,0.449009507894516,0.0,0.0,10.0,20.0,3.0,3.0,0.0,0.1822761446237564,-5.872314453125
CHQVJNYCKRTYRO-UHFFFAOYSA-O,CHQVJNYCKRTYRO,Cc1ccc(NC(=O)CSC2=NCC[NH2+]2)cc1,geom_drugs,True,batch6,-5.6739397048950195,0.3247802555561065,2.8829989433288574,4.23093318939209,2.3664822578430176,0.8107240200042725,1.0,0.8714034557342529,0.6470588445663452,0.0,2.2338550090789795,0.0,0.0004987319698557,7.6079559326171875,0.0407883152365684,0.1283781081438064,0.4846423864364624,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.2771878540515899,-5.6739397048950195
CIBWNMXBMMCBRR-UHFFFAOYSA-N,CIBWNMXBMMCBRR,O=C(CN1CCCCCCC1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch6,-6.066764831542969,0.2993282079696655,2.3129825592041016,3.0946998596191406,2.107626438140869,1.0020358562469482,1.0,0.92087322473526,0.6499999761581421,0.0,2.1403939723968506,0.0,0.0973748937249183,3.641331195831299,0.577565610408783,0.102233737707138,1.0,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.1433566659688949,-6.066764831542969
CIGNTVWYFSQQOZ-UHFFFAOYSA-N,CIGNTVWYFSQQOZ,CCc1ccccc1NC1=NCC(=O)N1C1CCCCC1,geom_drugs,True,batch6,-5.665995121002197,0.2556234300136566,2.488550901412964,3.5683040618896484,1.9822590351104736,1.0008889436721802,1.0,1.0,0.761904776096344,0.0,2.2475006580352783,0.0,0.0,2.2036383152008057,0.1520667523145675,0.0,0.81923508644104,0.0,0.0,15.0,27.0,4.0,1.0,0.0,0.367908239364624,-5.665995121002197
CIJVRWOHLBHSJS-UHFFFAOYSA-N,CIJVRWOHLBHSJS,COc1ccccc1C(=O)Nc1cc(Cl)ccc1O,geom_drugs,True,batch6,-6.1016926765441895,0.3007613718509674,1.0884472131729126,1.3873449563980105,2.7431085109710693,0.8315412402153015,1.0,1.0,0.8947368264198303,1.0,1.856139063835144,0.0,0.0,3.925060272216797,0.2613964974880218,0.0,0.1912883222103119,0.0,0.0,5.0,21.0,4.0,3.0,0.0,0.3333683907985687,-6.1016926765441895
CISBUWXBDNTNJV-UHFFFAOYSA-N,CISBUWXBDNTNJV,C=CCNC(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2,geom_drugs,True,batch6,-3.6535141468048096,0.1875896602869033,5.640876293182373,5.216533660888672,0.0116293923929333,1.0506093502044678,0.7415791153907776,0.598231315612793,0.3333333432674408,0.0,2.144116163253784,0.0,0.0,4.180464744567871,0.2823868989944458,0.0,0.1958651691675186,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.1277320683002472,-3.6535141468048096
CJKNPZHEGPMBEY-UHFFFAOYSA-N,CJKNPZHEGPMBEY,CC(C)C(C(=O)NC1c2ccccc2-c2ccccc21)c1ccccc1,geom_drugs,True,batch6,-5.931265354156494,0.2500848770141601,3.3958921432495117,3.7563157081604,1.5096787214279177,1.1911110877990725,1.0,1.0,0.5384615659713745,0.0,2.2194199562072754,0.0,0.0,3.319169044494629,0.469752699136734,0.0,0.7696655988693237,0.0,0.0,11.0,26.0,2.0,1.0,0.0,0.2495613098144531,-5.931265354156494
CJVSMQUQSJMRCR-UHFFFAOYSA-N,CJVSMQUQSJMRCR,CCC(Cc1ccccc1)NC(=O)C1CCCCC1,geom_drugs,True,batch6,-5.94832706451416,0.258821576833725,1.249098539352417,1.4010854959487915,3.0738189220428467,0.9747670292854308,1.0,1.0,0.7894737124443054,0.0,2.1242167949676514,0.0,0.0,2.4943487644195557,0.6036174297332764,0.0,0.5736075043678284,0.0,0.0,11.0,27.0,2.0,1.0,0.0,0.2452107518911361,-5.94832706451416
CKZXIQSIKPUGGJ-UHFFFAOYSA-N,CKZXIQSIKPUGGJ,Cc1cccc(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)c1,geom_drugs,True,batch6,-0.4575615525245666,0.2491681575775146,4.001777648925781,4.3118896484375,1.1784884929656982,1.058265209197998,1.0,0.7976417541503906,0.5652173757553101,1.0,2.0648932456970215,0.0,0.0161949787288904,4.288332939147949,0.0,0.043552428483963,0.5277464985847473,0.0,0.0,5.0,16.0,4.0,0.0,0.0,0.6495091915130615,-0.4575615525245666
CLKQVGWEIQPDRP-UHFFFAOYSA-N,CLKQVGWEIQPDRP,S=C(NCC1CCCO1)Nc1cc(Cl)c(Cl)cc1Cl,geom_drugs,True,batch6,-5.111591339111328,0.2639093101024627,2.494990825653076,3.196751594543457,1.9391261339187624,0.9463512301445008,1.0,0.9849061965942384,0.7368420958518982,0.0,2.2083985805511475,0.0,0.0,2.603666305541992,0.0,0.0,0.8290219306945801,0.0,0.0,6.0,19.0,3.0,3.0,0.0,0.1989365369081497,-5.111591339111328
CLNSQWPZLVAXBW-UHFFFAOYSA-N,CLNSQWPZLVAXBW,C=CCn1c(C)cc(-c2csc(NCC)n2)c1C,geom_drugs,True,batch6,-5.978318691253662,0.2674885988235473,0.8141992092132568,2.3357834815979004,3.3242993354797363,0.8988386988639832,1.0,1.0,0.8333333134651184,1.0,1.7699270248413086,0.0,0.0,5.007580280303955,0.1229698956012725,0.0,0.7616668343544006,0.0,0.0,8.0,22.0,3.0,1.0,0.0,0.1952103525400161,-5.978318691253662
CLTSOMKKHQMWPA-UHFFFAOYSA-N,CLTSOMKKHQMWPA,O=C(Cc1cccs1)Nc1ccc2c(c1)C(=O)OC2,geom_drugs,True,batch6,-5.93473482131958,0.3183296322822571,3.05041766166687,3.6181654930114746,1.8311647176742551,0.8225376605987549,1.0,0.8454599976539612,0.6315789222717285,0.0,2.1833314895629883,0.0,0.0039765057153999,6.3734612464904785,0.476181298494339,0.0493095256388187,0.7658829092979431,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1412560045719146,-5.93473482131958
CNAFGVZRDMPLSD-UHFFFAOYSA-O,CNAFGVZRDMPLSD,c1ccc(-c2nnc(C[NH+]3CCCCC3)o2)cc1,geom_drugs,True,batch6,-5.354082107543945,0.3301022946834564,0.3493436574935913,2.0262391567230225,3.257373094558716,0.8391971588134766,1.0,1.0,0.8888888955116272,0.0,2.3648805618286133,0.0,0.0533719286322593,4.285055160522461,0.0,0.1432753652334213,0.1258729994297027,0.0,0.0,0.0,20.0,4.0,1.0,0.0,0.1404234319925308,-5.354082107543945
CNPWIVIIZHULCN-UHFFFAOYSA-N,CNPWIVIIZHULCN,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,geom_drugs,True,batch6,-5.0348124504089355,0.3700129389762878,2.125792980194092,3.361870288848877,2.038522720336914,0.7636415958404541,1.0,0.94516521692276,0.8235294222831726,1.0,1.848461389541626,0.0,0.0437981523573398,3.5184483528137207,0.3842088878154754,0.0449227318167686,0.0618852563202381,0.0,0.0,7.0,18.0,4.0,2.0,0.1851111054420471,0.2684259712696075,-5.0348124504089355
CNSVDEJTMAQHQU-UHFFFAOYSA-O,CNSVDEJTMAQHQU,Cc1oc(C(C)(C)C)c(C[NH+]2CCCC2)c1C(=O)O,geom_drugs,True,batch6,-4.550394058227539,0.2440432906150818,3.9155850410461426,4.468425750732422,1.6498806476593018,0.9460645318031312,0.9134809374809264,0.7457547783851624,0.5789473652839661,0.0,2.206172227859497,0.0,0.0037827938795089,6.1349077224731445,0.262599378824234,0.0651720762252807,0.6069694757461548,0.0,0.0,5.0,14.0,3.0,3.0,0.0,0.2970625162124634,-4.550394058227539
COABYOWXAKKPPG-UHFFFAOYSA-N,COABYOWXAKKPPG,O=C1CCC([N+](=O)[O-])C(c2cc(Br)ccc2F)N1,geom_drugs,True,batch6,-5.724223613739014,0.3375751674175262,2.7433056831359863,3.993831872940063,2.3393356800079346,0.7927742004394531,1.0,0.8223690986633301,0.7777777910232544,0.0,2.301445960998535,0.0,0.0,2.84268856048584,0.0,0.0,0.7437651753425598,0.0,0.0,7.0,16.0,5.0,1.0,0.2039999961853027,0.3730919659137726,-5.724223613739014
COFGHNNNKUCSMV-UHFFFAOYSA-O,COFGHNNNKUCSMV,CC(=O)c1cccc([NH2+]c2c3c(nc4ccccc24)CCC3)c1,geom_drugs,True,batch6,-5.4036383628845215,0.2881471216678619,4.753315448760986,4.866100788116455,1.3001344203948977,1.023713231086731,0.9288304448127748,0.8413913249969482,0.47826087474823,1.0,1.8350807428359983,0.0,0.138307049870491,4.146389007568359,0.3750779926776886,0.1730169057846069,1.0,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.147474467754364,-5.4036383628845215
COHPYTDKVWIDFI-UHFFFAOYSA-N,COHPYTDKVWIDFI,O=C(N=C1SCC(=O)N1c1ccccc1Cl)c1ccco1,geom_drugs,True,batch6,-4.3986897468566895,0.2127685099840164,4.40282678604126,5.68224573135376,2.290146589279175,0.9032257795333862,0.7196574211120605,0.520400881767273,0.4285714328289032,0.0,2.401677131652832,0.0,0.0154057536274194,5.043560028076172,0.2181539982557296,0.0720648691058158,0.6803571581840515,0.0,0.0,2.0,9.0,3.0,1.0,0.0287999995052814,0.1369594782590866,-4.3986897468566895
COKMUFVOIWKCCF-UHFFFAOYSA-N,COKMUFVOIWKCCF,COc1ccc(N=CC2=C(O)CCCC2=O)cc1,geom_drugs,True,batch6,-6.121031761169434,0.3245758414268493,2.4973819255828857,3.761551856994629,2.39013671875,0.8106953501701355,1.0,0.8714034557342529,0.6666666865348816,0.0,2.494476079940796,0.0,0.0,1.4357020854949951,0.588538408279419,0.0,0.9244661331176758,0.0,0.0,3.0,16.0,3.0,0.0,0.0,0.1314624845981598,-6.121031761169434
CORCKTORTRFHJU-UHFFFAOYSA-N,CORCKTORTRFHJU,CC1=C(C(=O)OC(C)C)C(c2cccs2)NC(=S)N1,geom_drugs,True,batch6,-4.144737720489502,0.1512592285871505,5.0288519859313965,5.620237827301025,1.6416000127792358,0.918652355670929,0.5601418614387512,0.47258260846138,0.3157894611358642,1.0,1.9147770404815672,0.0,0.0006200403440743,7.01659631729126,0.0157750137150287,0.0473126582801342,0.4370386600494385,0.0,0.0,2.0,7.0,0.0,2.0,0.0,0.1316274106502533,-4.144737720489502
COSUZGVXHAHASW-YOFOXZAVSA-N,COSUZGVXHAHASW,CN=c1scc(C)n1/N=C/c1cc(Br)c(O)c(Br)c1,geom_drugs,True,batch6,-4.557904243469238,0.2759850025177002,4.297740936279297,3.6571762561798096,2.7505931854248047,0.9309820532798768,0.948107898235321,0.6501182317733765,0.5263158082962036,1.0,1.9806970357894895,0.0,0.0698409005999565,1.844152569770813,0.803470253944397,0.1105867549777031,0.3879046440124511,0.0,0.0,6.0,13.0,3.0,0.0,0.0,0.1975646913051605,-4.557904243469238
COZZDQJATFYRJY-UHFFFAOYSA-N,COZZDQJATFYRJY,O=C1NCC(NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3,geom_drugs,True,batch6,-6.17603063583374,0.2756595909595489,4.070766448974609,5.135312080383301,2.521714210510254,0.8123584389686584,0.8294386267662048,0.6245951652526855,0.523809552192688,1.0,1.7928563356399536,0.0,0.0108466669917106,2.1934752464294434,0.0,0.0279461108148098,0.5708171129226685,0.0,0.0,1.0,12.0,3.0,0.0,0.1388333290815353,0.1626224070787429,-6.17603063583374
CPBZFJDFGZCRBW-UHFFFAOYSA-N,CPBZFJDFGZCRBW,CC(C)(C)OC(=O)N1CC2Cc3[nH]c(=O)ccc3C(C2)C1,geom_drugs,True,batch6,-5.766624927520752,0.2705156207084656,3.738728284835815,3.315526247024536,2.1529722213745117,0.980215072631836,1.0,1.0,0.5714285969734192,0.0,2.1680908203125,0.0,0.0276991929858922,1.810583233833313,0.6024829745292664,0.0448813810944557,0.4907247126102447,0.0,0.0,8.0,21.0,3.0,3.0,0.0240000002086162,0.1914008557796478,-5.766624927520752
CPKIBIQUFHPXTO-UHFFFAOYSA-N,CPKIBIQUFHPXTO,CC(C)(C)C(=O)Nc1ccc(N2CCCC2)cc1,geom_drugs,True,batch6,-5.572627544403076,0.2680157721042633,1.2779053449630735,2.379624843597412,3.1915555000305176,0.8974050283432007,1.0,1.0,0.7777777910232544,1.0,2.095022678375244,0.0,0.0,5.078682899475098,0.1993065029382705,0.0,0.4253017008304596,0.0,0.0,3.0,22.0,3.0,2.0,0.0,0.1413769572973251,-5.572627544403076
CQEPVIPKKQLORK-UHFFFAOYSA-O,CQEPVIPKKQLORK,COc1ccc(OC)c(C(O)C2CCCC[NH2+]2)c1,geom_drugs,True,batch6,-6.113534927368164,0.2446799129247665,3.942116737365722,5.024460315704346,2.4321351051330566,0.8863369226455688,0.9094591736793518,0.7716982960700989,0.5555555820465088,2.0,1.811694622039795,0.0,0.0110530536621809,5.941502571105957,0.0,0.1447217464447021,0.2914333343505859,0.0,0.0,2.0,15.0,2.0,3.0,0.0,0.2981047630310058,-6.113534927368164
CQHCKCAUPXMJRY-UHFFFAOYSA-N,CQHCKCAUPXMJRY,CC(NC(=O)Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch6,-5.7047553062438965,0.302099347114563,3.13970947265625,4.419637680053711,2.2254364490509033,0.832372784614563,1.0,0.6967204213142395,0.5714285969734192,1.0,1.861786961555481,0.0,0.0041258004494011,5.757618427276611,0.2124761790037155,0.0211705900728702,0.4369088113307953,1.0,0.9510588049888612,7.0,13.0,4.0,2.0,0.0226666666567325,0.1831547319889068,-5.7047553062438965
CQRWZLUKOOUZNU-UHFFFAOYSA-N,CQRWZLUKOOUZNU,CCc1c(C2(O)CCCCC2)[nH]c2ccc(C(F)(F)F)cc12,geom_drugs,True,batch6,-6.007584571838379,0.2567163705825805,2.73181414604187,3.53981876373291,1.8539032936096191,0.992344081401825,1.0,1.0,0.7272727489471436,0.0,2.273653984069824,0.0,0.0003973816928919,6.833444118499756,0.4106152355670929,0.0107792252674698,0.5865066647529602,1.0,0.7213698625564575,11.0,31.0,2.0,2.0,0.0,0.1846047490835189,-6.007584571838379
CQVZYGIOTLXFAC-UHFFFAOYSA-N,CQVZYGIOTLXFAC,O=C(NCC1CCCO1)c1csc2c1CCCCC2,geom_drugs,True,batch6,-5.237974643707275,0.2663919627666473,3.092248916625977,4.058518409729004,1.9265713691711424,0.9355125427246094,1.0,0.949233889579773,0.6315789222717285,0.0,2.1443421840667725,0.0,0.0,3.686337947845459,0.0,0.0,0.533719539642334,0.0,0.0,9.0,20.0,3.0,2.0,0.0,0.1667748242616653,-5.237974643707275
CQWZSNYSTWBBBY-UHFFFAOYSA-N,CQWZSNYSTWBBBY,COc1ccccc1NC(=S)NC(=O)C(C)(C)C,geom_drugs,True,batch6,-4.594985485076904,0.2349010407924652,4.08652925491333,5.12403678894043,2.7018980979919434,0.8856487274169922,0.8891026377677917,0.7457547783851624,0.5555555820465088,2.0,1.9583187103271484,0.0,0.0,7.760376453399658,0.0,0.0,0.2090937793254852,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.2156735509634018,-4.594985485076904
CRAQKAYFXPOZLG-UHFFFAOYSA-N,CRAQKAYFXPOZLG,CN(NC(=O)c1ccc(Cl)cc1)c1cccc(Cl)n1,geom_drugs,True,batch6,-5.5297369956970215,0.2910310924053192,1.3599119186401367,2.9514315128326416,2.4954302310943604,0.866982102394104,1.0,1.0,0.7894737124443054,0.0,2.211958408355713,0.0,0.0,3.433647871017456,0.3856650590896606,0.0,1.0,0.0,0.0,3.0,19.0,4.0,0.0,0.0,0.1256191730499267,-5.5297369956970215
CRGGZROSUFGGFE-UHFFFAOYSA-N,CRGGZROSUFGGFE,CCN(CC)C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch6,-4.061797618865967,0.2501820623874664,4.389706611633301,5.0668511390686035,1.7952901124954224,1.1613190174102783,1.0,0.9014156460762024,0.4545454680919647,0.0,2.1040046215057373,0.0,0.0,8.331652641296387,0.1312866061925888,0.0,0.2233782559633255,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1329807341098785,-4.061797618865967
CRGIDNQOLXFIPN-UHFFFAOYSA-N,CRGIDNQOLXFIPN,CCc1ccc(NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch6,-5.689115047454834,0.2534055411815643,3.251415252685547,4.12300443649292,2.938541889190674,0.9107096791267396,1.0,0.8714034557342529,0.6315789222717285,2.0,1.877108097076416,0.0,0.0,4.573326110839844,0.0,0.0,0.1685810089111328,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1947807818651199,-5.689115047454834
CRPFBRUEMUUONB-UHFFFAOYSA-N,CRPFBRUEMUUONB,O=C(O)c1ccc(Cl)c(NCc2cccnc2)c1,geom_drugs,True,batch6,-5.661385536193848,0.3325580656528473,1.9557915925979616,3.4594454765319824,2.670210599899292,0.7995412349700928,1.0,1.0,0.8333333134651184,0.0,2.31530237197876,0.0,0.0,2.4432260990142822,0.7558758854866028,0.0,1.0,0.0,0.0,4.0,21.0,2.0,1.0,0.0185000002384185,0.4332552254199981,-5.661385536193848
CRZCPGRJGKPAQX-UHFFFAOYSA-N,CRZCPGRJGKPAQX,CN1CCN(CCC(=O)Nc2ccccc2)CC1,geom_drugs,True,batch6,-5.260376453399658,0.3320215344429016,1.1145963668823242,2.4208006858825684,3.1650142669677734,0.8837276101112366,1.0,1.0,0.7222222089767456,1.0,1.8981497287750244,0.0,0.1302074790000915,2.695452928543091,0.8212798833847046,0.1387635171413421,1.0,0.0,0.0,5.0,22.0,4.0,1.0,0.0,0.1652301102876663,-5.260376453399658
CSAQGIFZPAFMLU-UHFFFAOYSA-N,CSAQGIFZPAFMLU,CN(CC1COc2ccccc2O1)C(=S)NC1CCCCC1,geom_drugs,True,batch6,-5.940711498260498,0.2513190805912018,2.860198497772217,4.3450212478637695,2.401346206665039,1.075354814529419,1.0,1.0,0.6363636255264282,0.0,2.141429662704468,0.0,0.0,4.908601760864258,0.2780071496963501,0.0,0.5882309675216675,0.0,0.0,6.0,23.0,3.0,3.0,0.0,0.2721486687660217,-5.940711498260498
CSDUVFDBGRUPGC-UHFFFAOYSA-O,CSDUVFDBGRUPGC,O=C(Cc1ccccc1)NCC[NH+]1CCCC1,geom_drugs,True,batch6,-5.632397174835205,0.3672534823417663,1.768687725067139,3.1467032432556152,2.283237934112549,0.8505232930183411,1.0,1.0,0.8235294222831726,0.0,2.21952748298645,0.0,0.150383248925209,3.5432047843933105,0.5824165344238281,0.1548774987459182,1.0,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1302106380462646,-5.632397174835205
CSFHFTJVQBLDOH-UHFFFAOYSA-N,CSFHFTJVQBLDOH,CCn1c(NC(C)=O)c(-c2ccccc2Cl)c(=O)c2ccccc21,geom_drugs,True,batch6,-3.273158550262451,0.1279366612434387,5.80851936340332,6.643490314483643,1.7676228284835815,1.074236512184143,0.5463443398475647,0.5463443398475647,0.25,1.0,2.0981478691101074,0.0,0.0,7.395045280456543,0.1586162447929382,0.0,0.6901987791061401,0.0,0.0,1.0,10.0,0.0,0.0,0.0,0.1926935911178589,-3.273158550262451
CSJODOLFACJFGN-UHFFFAOYSA-N,CSJODOLFACJFGN,CCOc1cccc(C(=O)N2CCCN(C)CC2)c1,geom_drugs,True,batch6,-6.674633502960205,0.301745593547821,0.3772796392440796,1.6893479824066162,3.3124349117279053,0.9304085969924928,1.0,1.0,0.8421052694320679,1.0,2.0414834022521973,0.0,0.097927987575531,4.1725873947143555,0.619391918182373,0.1240536421537399,0.2658016383647918,0.0,0.0,7.0,25.0,4.0,2.0,0.0,0.2107710540294647,-6.674633502960205
CSPSIXJFRVUISS-UHFFFAOYSA-N,CSPSIXJFRVUISS,COC(=O)c1ccc(Sc2ccc(F)cc2)c(N)c1,geom_drugs,True,batch6,-5.548798084259033,0.2815310060977936,3.5241587162017822,3.260808229446411,3.172395944595337,0.8470824360847473,0.9190678596496582,0.7457547783851624,0.5789473652839661,1.0,1.954546570777893,0.0,0.0228003952652215,2.79361343383789,0.0,0.0475229397416114,0.6135802865028381,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.1362730264663696,-5.548798084259033
CSXNHCIQNHJCOC-UHFFFAOYSA-N,CSXNHCIQNHJCOC,O=C(c1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,geom_drugs,True,batch6,-5.2951226234436035,0.2404192090034485,5.410442352294922,4.499960899353027,-0.4528600573539734,1.1495914459228516,1.0,0.9929835200309752,0.4482758641242981,1.0,2.001807928085327,0.0,0.0003911558014806,6.827169895172119,0.5568646192550659,0.0104901921004056,0.194210410118103,0.0,0.0,7.0,18.0,2.0,2.0,0.0,0.1353449374437332,-5.2951226234436035
CSXVYXLMDSGRFU-UHFFFAOYSA-O,CSXVYXLMDSGRFU,Cc1ccc(C(c2nnnn2C(C)(C)C)[NH+]2CCC(C)CC2)cc1,geom_drugs,True,batch6,-4.731142997741699,0.2593432068824768,4.266623497009277,4.672391414642334,1.376885175704956,1.1991684436798096,1.0,0.94516521692276,0.4583333432674408,0.0,2.1843812465667725,0.0,0.020610261708498,5.392642498016357,0.066332422196865,0.1371199786663055,0.4457415044307709,0.0,0.0,4.0,18.0,1.0,0.0,0.0,0.1635182648897171,-4.731142997741699
CTEDKPDANDUHQL-UHFFFAOYSA-N,CTEDKPDANDUHQL,Cc1ccc2c(c1)c(=O)c1c3n2CCN(CC2CO2)C3CC1,geom_drugs,True,batch6,-3.375216007232666,0.2763845026493072,5.092332363128662,6.211092472076416,2.329869031906128,0.9872688055038452,0.8194095492362976,0.676061749458313,0.3636363744735718,0.0,2.2462003231048584,0.0,0.1430970579385757,2.621962308883667,0.7227585911750793,0.1555636525154113,1.0,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.1454005688428878,-3.375216007232666
CTILPMYYGZYYLB-UHFFFAOYSA-N,CTILPMYYGZYYLB,N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1,geom_drugs,True,batch6,-5.309585094451904,0.2679325938224792,3.929075956344605,4.3463239669799805,1.2579169273376465,0.8469390869140625,0.9053905010223388,0.7676295638084412,0.550000011920929,1.0,2.0326521396636963,0.0,0.0,2.6750924587249756,0.173969492316246,0.0,0.5228027105331421,0.0,0.0,3.0,13.0,2.0,3.0,0.1605833321809768,0.1764768809080124,-5.309585094451904
CTJWWKKHMRXOJA-UHFFFAOYSA-N,CTJWWKKHMRXOJA,CC1CC2(CCCC2)NCc2cc([N+](=O)[O-])ccc21,geom_drugs,True,batch6,-5.686270236968994,0.2586834728717804,3.945244312286377,4.270662307739258,1.47556734085083,0.8930179476737976,0.8671809434890747,0.6679243445396423,0.5789473652839661,1.0,1.9832817316055296,0.0,0.0493612438440322,5.222894191741943,0.4337259232997894,0.1373030841350555,1.0,0.0,0.0,2.0,11.0,3.0,1.0,0.0,0.1400555372238159,-5.686270236968994
CTTWJVZHSDDQLF-UHFFFAOYSA-N,CTTWJVZHSDDQLF,Cn1ncc(Cl)c1C(=O)NCc1ccc(Cl)cc1,geom_drugs,True,batch6,-6.08299446105957,0.3124055862426758,1.1055595874786377,2.563508987426758,2.880509614944458,0.8289319276809692,1.0,1.0,0.8888888955116272,0.0,2.3511621952056885,0.0,0.0,2.3152987957000732,0.0,0.0,0.6668881177902222,0.0,0.0,4.0,20.0,4.0,1.0,0.0,0.1605406701564788,-6.08299446105957
CTYRBXFLKOAZKS-UHFFFAOYSA-N,CTYRBXFLKOAZKS,Cc1cccc(CSc2nc3c(c(=O)[nH]2)CCCC3)c1,geom_drugs,True,batch6,-5.760079860687256,0.2555612921714782,1.9529757499694824,3.3409829139709473,2.463127851486206,0.93898206949234,1.0,0.9929835200309752,0.699999988079071,1.0,1.847570776939392,0.0,0.0,5.417291641235352,0.3178143203258514,0.0,0.4642597436904907,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1130532398819923,-5.760079860687256
CUAGTOUAHRLTMT-UHFFFAOYSA-N,CUAGTOUAHRLTMT,O=C1NC(c2ccc(Br)cc2)Nc2sc3c(c21)CCC3,geom_drugs,True,batch6,-6.515196800231934,0.2723671793937683,1.6830123662948608,2.850332260131836,3.0062994956970215,0.9139785170555116,1.0,1.0,0.800000011920929,0.0,2.395577907562256,0.0,0.0,2.121015787124634,0.273863285779953,0.0,0.5118426084518433,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.3553708791732788,-6.515196800231934
CUEIPMSFHWBZPX-UHFFFAOYSA-N,CUEIPMSFHWBZPX,O=C(NN=C1C2CC3CC1CC(Cl)(C3)C2)c1cccs1,geom_drugs,True,batch6,-6.617660045623779,0.2653473913669586,2.1366024017333984,1.1518195867538452,1.8609211444854736,0.9398996233940125,1.0,1.0,0.75,0.0,2.2762157917022705,0.0,0.0,3.0595192909240723,0.785426139831543,0.0,0.8387852907180786,0.0,0.0,9.0,25.0,3.0,0.0,0.0,0.1647308319807052,-6.617660045623779
CUEWKBIHPPSWBE-UHFFFAOYSA-N,CUEWKBIHPPSWBE,CC(Cl)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch6,-6.3693928718566895,0.241888090968132,3.4266209602355957,4.368417263031006,1.8925321102142336,0.983025074005127,0.9688716530799866,0.8199369311332703,0.5909090638160706,1.0,1.7906605005264282,0.0,0.0044308886863291,2.2147819995880127,0.0,0.011295573785901,0.5744187831878662,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.2576136887073517,-6.3693928718566895
CUFUDAYBDHLABS-UHFFFAOYSA-N,CUFUDAYBDHLABS,N#Cc1ccsc1NC(=O)CN1CCOCC1,geom_drugs,True,batch6,-4.6851725578308105,0.3438976407051086,1.7851892709732056,2.844939708709717,2.835216999053955,0.7844587564468384,1.0,0.8495286703109741,0.7647058963775635,0.0,2.197619676589966,0.0,0.0,2.6360654830932617,0.0,0.0,0.5792476534843445,0.0,0.0,7.0,18.0,4.0,2.0,0.0714666694402694,0.1759673506021499,-4.6851725578308105
CVBQOUJWPVQKJI-UHFFFAOYSA-N,CVBQOUJWPVQKJI,CC(C)C(NCc1c(Cl)cccc1Cl)C(=O)O,geom_drugs,True,batch6,-4.731293678283691,0.3569325804710388,3.2446866035461426,4.396337032318115,2.0803382396698,0.8549677133560181,1.0,0.8373826742172241,0.6470588445663452,0.0,2.275028944015503,0.0,0.1328135877847671,2.972057580947876,0.6267677545547485,0.1345500200986862,1.0,0.0,0.0,4.0,17.0,3.0,3.0,0.0,0.1274634301662445,-4.731293678283691
CVECZZNGKUMJKT-UHFFFAOYSA-N,CVECZZNGKUMJKT,CCn1cc(SCC(=O)NC2CCCC2)c2ccccc21,geom_drugs,True,batch6,-5.204156398773193,0.2535156905651092,2.046888589859009,3.397392511367798,2.922568082809448,1.026437282562256,1.0,1.0,0.7142857313156128,0.0,2.2159857749938965,0.0,0.0,2.070835828781128,0.1176289618015289,0.0,0.7388942241668701,0.0,0.0,6.0,23.0,3.0,1.0,0.0,0.3330355286598205,-5.204156398773193
CVFNOHMLDRZWSE-UHFFFAOYSA-N,CVFNOHMLDRZWSE,Cc1ccc(NC(=S)N2CCCCC2CO)cc1C,geom_drugs,True,batch6,-5.974528789520264,0.2408661395311355,3.124791145324707,4.085440635681152,2.7906277179718018,0.962035834789276,1.0,0.9232904314994812,0.5789473652839661,2.0,1.778989553451538,0.0,0.0,6.577051639556885,0.2567965388298034,0.0,1.0,0.0,0.0,5.0,19.0,1.0,2.0,0.0,0.1941576600074768,-5.974528789520264
CVJYVOXPTJLFNP-UHFFFAOYSA-N,CVJYVOXPTJLFNP,CC(C)CC(=O)NC(=S)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch6,-3.6418724060058594,0.2462620884180069,4.346354961395264,3.9853997230529785,0.585340142250061,0.9107096791267396,0.9684644341468812,0.676061749458313,0.5,2.0,1.8148400783538816,0.0,0.0016454325523227,6.044548511505127,0.5796158313751221,0.0124393794685602,0.6644330620765686,0.0,0.0,7.0,15.0,3.0,2.0,0.0,0.0961206033825874,-3.6418724060058594
CVMPCTOEVSJRNO-UHFFFAOYSA-O,CVMPCTOEVSJRNO,C[NH+](C)CCCOC(=O)N1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch6,-4.255864143371582,0.2667728066444397,3.492814779281616,2.8970770835876465,2.0515060424804688,1.108243703842163,1.0,0.8276538848876953,0.4583333432674408,0.0,2.491292715072632,0.0,0.0358444675803184,1.3921583890914917,0.612399160861969,0.0811469852924346,1.0,0.0,0.0,5.0,18.0,4.0,2.0,0.0,0.1351821273565292,-4.255864143371582
CWIUDZUHMUXNST-UHFFFAOYSA-N,CWIUDZUHMUXNST,Cc1ccccc1NC1(C#N)C(=O)Nc2ccccc21,geom_drugs,True,batch6,-5.304841995239258,0.2284596115350723,4.914114475250244,4.517234802246094,0.2361683249473571,0.8627383708953857,0.7813069820404053,0.6938678622245789,0.449999988079071,1.0,1.8513424396514893,0.0,0.0,5.025866508483887,0.3356432616710663,0.0,0.7688893675804138,0.0,0.0,6.0,11.0,1.0,2.0,0.0205000005662441,0.1751008331775665,-5.304841995239258
CWMZMDOOYDVWFL-UHFFFAOYSA-N,CWMZMDOOYDVWFL,CN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1cccs1,geom_drugs,True,batch6,-5.14008903503418,0.2818599939346313,1.7206506729125977,1.2172735929489136,2.2728257179260254,0.8875125646591187,1.0,0.8973469734191895,0.7368420958518982,0.0,2.2130305767059326,0.0,0.0,1.9632954597473145,0.1439042687416076,0.0,0.8678451180458069,0.0,0.0,4.0,18.0,3.0,0.0,0.0,0.1239189282059669,-5.14008903503418
CWQNRHHRGFGKLT-UHFFFAOYSA-N,CWQNRHHRGFGKLT,O=C(O)CCN=C1CCCc2ccccc2N1,geom_drugs,True,batch6,-4.176069259643555,0.3661254346370697,3.7456440925598145,4.745148181915283,1.953823924064636,0.7856057286262512,1.0,0.7498234510421753,0.6470588445663452,0.0,2.1800966262817383,0.0,0.0513539500534534,4.3885698318481445,0.0,0.1462128907442093,0.6400938034057617,0.0,0.0,4.0,16.0,4.0,2.0,0.0281666666269302,0.1311126798391342,-4.176069259643555
CWSDHOFYTBAOON-UHFFFAOYSA-N,CWSDHOFYTBAOON,CC(NC(=O)CN1CCc2ccccc21)c1ccccc1,geom_drugs,True,batch6,-6.178060531616211,0.2583924233913421,2.3297059535980225,3.7390289306640625,2.483642816543579,0.9777491092681884,1.0,1.0,0.6666666865348816,0.0,2.1439907550811768,0.0,0.0,3.478332996368408,0.4587378799915313,0.0,0.6046351790428162,0.0,0.0,5.0,22.0,3.0,1.0,0.0,0.2132458686828613,-6.178060531616211
CWTWGLJBSXMGNP-UHFFFAOYSA-N,CWTWGLJBSXMGNP,CCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch6,-6.219429016113281,0.2499081492424011,0.9502939581871032,1.8903034925460815,3.2995450496673584,0.9742509126663208,1.0,1.0,0.7142857313156128,1.0,2.005469560623169,0.0,0.0022455025464296,5.798549652099609,0.254218578338623,0.012146539054811,0.5959733724594116,1.0,0.8511644601821899,12.0,22.0,3.0,3.0,0.0,0.158124178647995,-6.219429016113281
CWVUTLNSLUOPFE-ZCFHBRKKSA-N,CWVUTLNSLUOPFE,C[C@]12CCC(=O)CC1=CCC1C3CC=C(C#N)[C@@]3(C)CC[C@@]12O,geom_drugs,True,batch6,-6.943144798278809,0.2509412765502929,2.1744723320007324,1.5351510047912598,2.446758508682251,1.091068148612976,1.0,1.0,0.782608687877655,0.0,2.170030117034912,0.0,0.0,1.638481616973877,0.953888475894928,0.0,0.181684598326683,1.0,0.9768229722976683,16.0,34.0,2.0,1.0,0.0121111115440726,0.1942336112260818,-6.943144798278809
CXAFOZICRZHBTB-UHFFFAOYSA-N,CXAFOZICRZHBTB,Cc1occc1C(=O)Nc1ccc2c(c1)OCCO2,geom_drugs,True,batch6,-5.60774564743042,0.3259637951850891,2.688608169555664,3.282336711883545,1.676175832748413,0.8087168335914612,1.0,0.9192217588424684,0.7368420958518982,0.0,2.1174254417419434,0.0,0.0,4.7029547691345215,0.3520836234092712,0.0,0.1658654510974884,0.0,0.0,6.0,17.0,4.0,3.0,0.0093333330005407,0.1136964187026023,-5.60774564743042
CXCAEQYXRJAKNT-UHFFFAOYSA-O,CXCAEQYXRJAKNT,O=C(OCC[NH+]1CCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch6,-5.817736625671387,0.2948072850704193,0.8136488199234009,1.0492949485778809,2.93396520614624,0.8843870759010315,1.0,1.0,0.7777777910232544,0.0,2.3313181400299072,0.0,0.0259028635919094,1.0381375551223757,0.8084189891815186,0.0833264291286468,1.0,1.0,0.3002453446388244,8.0,21.0,3.0,2.0,0.0,0.1309709846973419,-5.817736625671387
CXKGXJLKQXSFTC-UHFFFAOYSA-N,CXKGXJLKQXSFTC,Cc1ccc(NC(=O)NN2CCOCC2)cc1,geom_drugs,True,batch6,-5.359445095062256,0.3445247709751129,2.87553071975708,3.5075583457946777,1.8219133615493777,0.7948387265205383,1.0,0.7716982960700989,0.7058823704719543,1.0,1.9172580242156985,0.0,0.0410959720611572,3.6836965084075928,0.433473140001297,0.0435713864862918,0.7497080564498901,0.0,0.0,6.0,15.0,4.0,1.0,0.0,0.2060703337192535,-5.359445095062256
CXNMRTSCFAKPIT-UHFFFAOYSA-N,CXNMRTSCFAKPIT,COc1cccc(C(=O)NCC2CCCO2)c1,geom_drugs,True,batch6,-5.189558982849121,0.3194206953048706,2.781951665878296,4.171504974365234,2.598609447479248,0.7987096905708313,0.94501131772995,0.7457547783851624,0.6470588445663452,0.0,2.137897253036499,0.0,0.0,4.211430549621582,0.2601273953914642,0.0,0.7485173344612122,0.0,0.0,3.0,14.0,3.0,1.0,0.0,0.1604805886745453,-5.189558982849121
CXOGSWRXPJHJQW-UHFFFAOYSA-N,CXOGSWRXPJHJQW,O=C1Nc2ccccc2OCc2c1cccc2[N+](=O)[O-],geom_drugs,True,batch6,-5.487699508666992,0.3167131841182709,3.9749484062194824,3.761780261993408,0.7627421617507935,0.807655930519104,1.0,0.8932783007621765,0.6000000238418579,1.0,1.856838941574097,0.0,0.0,4.873467445373535,0.6027427315711975,0.0,1.0,0.0,0.0,4.0,16.0,2.0,2.0,0.1192777752876281,0.1552666574716568,-5.487699508666992
CYFQVLXICHVBRU-UHFFFAOYSA-O,CYFQVLXICHVBRU,Cc1ccc2c(c1)C(CC[NH3+])C(=O)N2Cc1ccccc1,geom_drugs,True,batch6,-6.488709449768066,0.2974622547626495,3.528345823287964,4.5145792961120605,1.9873400926589968,0.9800429940223694,0.9888078570365906,0.8714034557342529,0.523809552192688,1.0,1.9610960483551023,0.0,0.1159685850143432,4.32883358001709,0.6956261992454529,0.1594747453927993,1.0,1.0,0.3902419507503509,5.0,17.0,2.0,2.0,0.0,0.3953258097171783,-6.488709449768066
CYMDYUHOPAWQJF-UHFFFAOYSA-N,CYMDYUHOPAWQJF,O=C(NCc1ccccc1)c1ccccc1CO,geom_drugs,True,batch6,-5.834791660308838,0.3099061846733093,1.8796905279159544,3.3499789237976074,2.4292826652526855,0.8174910545349121,1.0,1.0,0.7777777910232544,1.0,1.9244149923324585,0.0,0.0,3.6922199726104736,0.0,0.0,0.5903241634368896,0.0,0.0,3.0,21.0,2.0,2.0,0.0,0.1575400680303573,-5.834791660308838
CYOADUWVWUWXDC-UHFFFAOYSA-N,CYOADUWVWUWXDC,O=C(NCCC1CC1(Cl)Cl)Nc1ccccc1,geom_drugs,True,batch6,-4.714855670928955,0.3192303776741028,0.8407235741615295,1.3226172924041748,2.973750114440918,0.8377060890197754,1.0,1.0,0.8235294222831726,0.0,2.305213212966919,0.0,0.0272270329296588,1.843246340751648,0.3315607905387878,0.0431380532681942,1.0,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.1329877823591232,-4.714855670928955
CYVTYTNYTQOEDD-UHFFFAOYSA-N,CYVTYTNYTQOEDD,O=C(O)C1CCCN1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch6,-4.838820934295654,0.346941202878952,3.3070085048675537,4.312692165374756,1.860928297042847,0.7786380052566528,1.0,0.7716982960700989,0.7222222089767456,1.0,2.0260937213897705,0.0,0.0189517401158809,3.939460039138794,0.2838388085365295,0.0434557534754276,0.5630714297294617,0.0,0.0,5.0,15.0,5.0,3.0,0.1606666594743728,0.2638872861862182,-4.838820934295654
CYYYFAGLDSAFSY-UHFFFAOYSA-N,CYYYFAGLDSAFSY,CN(C)CCCNc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch6,-5.576612949371338,0.3107562959194183,0.2055510878562927,1.6230624914169312,3.423553705215454,0.8463369011878967,1.0,1.0,0.8333333134651184,0.0,2.313026189804077,0.0,0.019621554762125,2.0378854274749756,0.0384712815284729,0.0550038591027259,0.6191526651382446,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.1326954513788223,-5.576612949371338
CZENSNVEQFANGR-UHFFFAOYSA-N,CZENSNVEQFANGR,O=C1OCc2ccc(NC(=O)c3c(F)cccc3Cl)cc21,geom_drugs,True,batch6,-6.253137111663818,0.2926896214485168,2.3469860553741455,3.860063314437866,2.360067367553711,0.8645734786987305,1.0,1.0,0.6666666865348816,0.0,2.4040110111236572,0.0,0.00105420302134,6.748842239379883,0.2910784482955932,0.0491315983235836,0.6918156147003174,0.0,0.0,2.0,16.0,2.0,0.0,0.0,0.1164397075772285,-6.253137111663818
CZHRRKKPZIBEFS-UHFFFAOYSA-N,CZHRRKKPZIBEFS,CCc1ccc(CC2(O)CC(C)N(C)CC2C)cc1,geom_drugs,True,batch6,-7.179229259490967,0.2472966760396957,1.9109948873519895,3.224459648132324,2.182424783706665,0.9973906874656676,1.0,1.0,0.8421052694320679,1.0,1.820447325706482,0.0,0.0029182815924286,6.686036586761475,0.1630046963691711,0.1217847317457199,0.4102892279624939,0.0,0.0,9.0,32.0,1.0,1.0,0.0,0.1780569106340408,-7.179229259490967
CZJHYMQGSVQPSR-UHFFFAOYSA-N,CZJHYMQGSVQPSR,O=C(C1CCCC1)N1CCCC(Nc2ccccc2)C1,geom_drugs,True,batch6,-6.268012046813965,0.2480627000331878,3.532217502593994,3.847474813461304,1.0850173234939575,0.9801290035247804,1.0,1.0,0.699999988079071,1.0,1.9368443489074707,0.0,0.0,2.4907219409942627,0.0,0.0,0.6816381216049194,0.0,0.0,7.0,26.0,3.0,2.0,0.0,0.1504696607589721,-6.268012046813965
CZQSNPBCXGWFAZ-UHFFFAOYSA-N,CZQSNPBCXGWFAZ,CCCC(=O)Nc1nc2ccc(OC)cc2s1,geom_drugs,True,batch6,-5.558270454406738,0.3389346897602081,0.6129558682441711,1.2522236108779907,2.911221742630005,0.7909677624702454,1.0,0.7935730814933777,0.8235294222831726,0.0,2.260380983352661,0.0,0.0,4.189587116241455,0.0,0.0,0.3693872690200805,0.0,0.0,3.0,14.0,4.0,2.0,0.0,0.1725220084190368,-5.558270454406738
CZQUDXHNBLSMGY-UHFFFAOYSA-N,CZQUDXHNBLSMGY,Cc1cc(NC(=O)Nc2ccc(F)cc2F)n(C)n1,geom_drugs,True,batch6,-5.10504150390625,0.2892007231712341,4.011579990386963,5.093390464782715,2.4507298469543457,0.8007455468177795,0.8905138969421387,0.6241747736930847,0.5263158082962036,2.0,1.944844365119934,0.0,0.0108752688392996,4.880453109741211,0.0,0.0440629422664642,0.583108127117157,0.0,0.0,5.0,13.0,4.0,0.0,0.0,0.3284458518028259,-5.10504150390625
CZTLMENWYKDRIV-UHFFFAOYSA-N,CZTLMENWYKDRIV,Cc1cc(Cl)ccc1NC(=S)NCCc1ccc(Cl)cc1,geom_drugs,True,batch6,-5.742562294006348,0.2529473304748535,2.1578152179718018,2.0220601558685303,2.7468454837799072,1.0356415510177612,1.0,1.0,0.6666666865348816,0.0,2.2423107624053955,0.0,0.0,2.02573823928833,0.5708528757095337,0.0,0.8446362614631653,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.2522647380828857,-5.742562294006348
CZYCAJKACQJNAG-UHFFFAOYSA-N,CZYCAJKACQJNAG,Cc1ccccc1NC1=C(Cl)C(=O)OC1OC(C)C,geom_drugs,True,batch6,-5.303953647613525,0.2846041321754455,2.2343499660491943,3.4998137950897217,2.104500532150269,0.8932759761810303,1.0,1.0,0.7894737124443054,0.0,2.407381534576416,0.0,0.0111734149977564,4.939867973327637,0.2318198531866073,0.0476303361356258,0.6591705679893494,0.0,0.0,4.0,19.0,3.0,3.0,0.0,0.1714199334383011,-5.303953647613525
DAAROKLZNHNIST-UHFFFAOYSA-N,DAAROKLZNHNIST,Cc1ccccc1Nc1ccc([N+](=O)[O-])cn1,geom_drugs,True,batch6,-6.0697102546691895,0.385368287563324,1.8097660541534424,3.1673526763916016,2.28072452545166,0.7325304746627808,1.0,1.0,0.8235294222831726,0.0,2.289445638656616,0.0,0.0,4.404929161071777,0.4636947810649872,0.0,0.6557007431983948,0.0,0.0,5.0,21.0,2.0,1.0,0.0537333339452743,0.1465399861335754,-6.0697102546691895
DACYRJAMGBYLIQ-NSHDSACASA-O,DACYRJAMGBYLIQ,Clc1cccc(CSc2nnc([C@@H]3CCC[NH2+]3)o2)c1,geom_drugs,True,batch6,-5.81767463684082,0.2728778421878814,0.7195274829864502,1.3203610181808472,3.0480728149414062,0.901648759841919,1.0,0.7716982960700989,0.6842105388641357,2.0,1.9917078018188477,0.0,0.0364464744925498,4.99304723739624,0.0,0.1628364771604538,0.2453365474939346,0.0,0.0,3.0,15.0,4.0,1.0,0.0,0.1422834694385528,-5.81767463684082
DAEHFYNGSSBGSS-KRWDZBQOSA-N,DAEHFYNGSSBGSS,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1,geom_drugs,True,batch6,-4.2437567710876465,0.2294096946716308,4.627425670623779,5.604829788208008,2.2633767127990723,1.006537675857544,0.8973131775856018,0.6979365348815918,0.4545454680919647,0.0,2.233182668685913,0.0,0.0,4.46676778793335,0.3837926089763641,0.0,1.0,0.0,0.0,2.0,14.0,2.0,0.0,0.0,0.2756295502185821,-4.2437567710876465
DAHNUFRKZBERQS-UHFFFAOYSA-N,DAHNUFRKZBERQS,NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl,geom_drugs,True,batch6,-6.392154216766357,0.3616243302822113,2.2894253730773926,3.512280225753784,2.1481404304504395,0.7702938914299011,1.0,0.7554835677146912,0.7777777910232544,0.0,2.1323187351226807,0.0,0.0147412018850445,1.845049738883972,0.2898655235767364,0.0466543473303318,0.7415440082550049,0.0,0.0,2.0,12.0,4.0,2.0,0.1564999967813491,0.1545237451791763,-6.392154216766357
DANDKXHCQIMLQD-UHFFFAOYSA-N,DANDKXHCQIMLQD,CCOC(=O)NCc1ccc2c(c1)cc(C)n2C,geom_drugs,True,batch6,-5.857880592346191,0.2994301915168762,2.9232017993927,2.9114389419555664,1.3355227708816528,0.8486881852149963,1.0,1.0,0.7222222089767456,1.0,1.9101773500442505,0.0,0.0196210257709026,5.018368244171143,0.6579484343528748,0.0448452420532703,0.7513351440429688,0.0,0.0,9.0,21.0,2.0,3.0,0.0,0.2027806788682937,-5.857880592346191
DAOGNIPTKRWQJW-UHFFFAOYSA-O,DAOGNIPTKRWQJW,COc1ccc(C2=C(C[NH+](C)C)C(c3ccccc3)c3ccccc3O2)cc1,geom_drugs,True,batch6,-4.638434886932373,0.2438423186540603,4.477047920227051,4.314335346221924,0.8480446934700012,1.292702555656433,1.0,0.94516521692276,0.4285714328289032,1.0,1.8600568771362305,0.0,0.0085280779749155,6.0488176345825195,0.1833370178937912,0.1297295093536377,0.8167496919631958,0.0,0.0,8.0,18.0,2.0,3.0,0.0,0.1501208990812301,-4.638434886932373
DARZRPCNHBRTOT-UHFFFAOYSA-N,DARZRPCNHBRTOT,CN1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3cccs3)c2C1,geom_drugs,True,batch6,-4.422455310821533,0.245608240365982,4.749401569366455,5.855677127838135,2.236384868621826,1.2587813138961792,0.9823688864707948,0.8333140015602112,0.4074074029922485,0.0,2.18940806388855,0.0,6.7822679739037994e-06,9.292764663696287,0.0620465651154518,0.1454959213733673,0.862432062625885,0.0,0.0,2.0,15.0,1.0,0.0,0.0,0.2033308446407318,-4.422455310821533
DAVXRZYMQDDNSA-UHFFFAOYSA-O,DAVXRZYMQDDNSA,CN1CC[NH+](c2nc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)CC1,geom_drugs,True,batch6,-5.039093494415283,0.2500146925449371,3.681068420410156,4.690102577209473,2.089918613433838,1.2827813625335691,1.0,1.0,0.4814814925193786,0.0,2.263059139251709,0.0,1.8565860955277454e-05,8.935199737548828,0.0,0.1383579969406128,0.3148136138916015,0.0,0.0,9.0,23.0,2.0,0.0,0.0,0.1140492409467697,-5.039093494415283
DAZDRUTWZMGUSQ-UHFFFAOYSA-N,DAZDRUTWZMGUSQ,O=C(NNC(=O)c1cccs1)c1ccncc1,geom_drugs,True,batch6,-5.434357643127441,0.3746988177299499,2.2417185306549072,3.148098945617676,3.1696786880493164,0.7360000014305115,0.9684175252914428,0.59416264295578,0.7058823704719543,0.0,2.1946334838867188,0.0,0.0,1.249820113182068,0.6992554664611816,0.0,1.0,0.0,0.0,3.0,10.0,4.0,0.0,0.147866666316986,0.1739270836114883,-5.434357643127441
DBPWSSGDRRHUNT-CEGNMAFCSA-N,DBPWSSGDRRHUNT,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,geom_drugs,True,batch6,-6.8536577224731445,0.2501227855682373,2.659079074859619,3.9012701511383057,2.5918149948120117,1.176888942718506,1.0,1.0,0.75,0.0,2.2108852863311768,0.0,0.0,2.6239378452301025,0.4136384427547455,0.0,0.4670973122119903,0.0,0.0,10.0,35.0,2.0,1.0,0.0,0.1657538115978241,-6.8536577224731445
DBZUEOKXKKAWBY-UHFFFAOYSA-N,DBZUEOKXKKAWBY,O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1,geom_drugs,True,batch6,-5.431931495666504,0.3130829930305481,2.811065196990967,3.5782876014709473,1.970478057861328,0.8766164779663086,1.0,0.9525068998336792,0.6470588445663452,0.0,2.1932880878448486,0.0,0.0590218268334865,4.055193901062012,0.0,0.1417257338762283,1.0,0.0,0.0,3.0,19.0,1.0,0.0,0.0,0.1505873054265976,-5.431931495666504
DCLQADOJKPPQLC-UHFFFAOYSA-N,DCLQADOJKPPQLC,O=C(NNc1cccc(Cl)n1)c1ccc(Cl)nc1,geom_drugs,True,batch6,-6.082291126251221,0.3121329843997955,3.4174625873565674,4.407752513885498,1.7828465700149536,0.7913691997528076,0.9740044474601746,0.6817218661308289,0.6666666865348816,2.0,1.8898488283157349,0.0,0.0,4.89718770980835,0.2605360448360443,0.0,0.6332437992095947,0.0,0.0,4.0,11.0,4.0,0.0,0.0921333357691764,0.2343192845582962,-6.082291126251221
DCOPUUMXTXDBNB-UHFFFAOYSA-M,DCOPUUMXTXDBNB,O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl,geom_drugs,True,batch6,-4.388856887817383,0.2813474833965301,3.8377935886383057,3.1209654808044434,1.1390749216079712,0.857634425163269,0.9823688864707948,0.8949297666549683,0.5789473652839661,1.0,2.0973713397979736,0.0,0.0,3.8590381145477295,0.303432822227478,0.0,0.3225740790367126,0.0,0.0,8.0,14.0,1.0,3.0,0.0,0.1331865787506103,-4.388856887817383
DCVSWMVFHSQIJJ-UHFFFAOYSA-N,DCVSWMVFHSQIJJ,COc1ccccc1NC(=O)c1ccc(N)cc1,geom_drugs,True,batch6,-5.645339012145996,0.320345938205719,3.099900484085083,2.0563547611236572,1.9768882989883425,0.8025806546211243,1.0,0.7935730814933777,0.7222222089767456,1.0,1.8152674436569216,0.0,0.0,2.1842782497406006,0.6520335078239441,0.0,0.48169606924057,1.0,0.9565667510032654,8.0,13.0,4.0,3.0,0.0724999979138374,0.2039561420679092,-5.645339012145996
DCXGIVFPYWVAGY-UHFFFAOYSA-N,DCXGIVFPYWVAGY,COc1cc(C(=S)NC2CCCCC2)ccc1O,geom_drugs,True,batch6,-5.431621551513672,0.2817550599575043,1.573597431182861,0.93167644739151,2.39011287689209,0.8877705931663513,1.0,1.0,0.8333333134651184,0.0,2.3545291423797607,0.0,0.0,6.060301303863525,0.6416752338409424,0.0,0.446646124124527,0.0,0.0,5.0,26.0,1.0,2.0,0.0,0.1713927239179611,-5.431621551513672
DDNQGJHOAFVENP-UHFFFAOYSA-N,DDNQGJHOAFVENP,CC(C)CNC(=O)c1ccccc1Oc1ccccc1,geom_drugs,True,batch6,-4.528398513793945,0.2147020250558853,4.24891996383667,5.358361721038818,1.9518017768859863,0.9377777576446532,0.8754252195358276,0.8195165395736694,0.5,2.0,2.0238077640533447,0.0,0.0,6.650971412658691,0.1356502622365951,0.0,0.7385513782501221,0.0,0.0,1.0,15.0,1.0,0.0,0.0,0.2340767681598663,-4.528398513793945
DDNVEWAIDHLLPI-UHFFFAOYSA-N,DDNVEWAIDHLLPI,CC1(c2ccc(Cl)cc2Cl)OCC(Cn2ccnc2)O1,geom_drugs,True,batch6,-6.802321910858154,0.2703376412391662,1.1331514120101929,1.4530725479125977,3.200653553009033,0.927397847175598,1.0,1.0,0.75,0.0,2.3374595642089844,0.0,0.0041427509859204,7.120747089385986,0.4773924946784973,0.1933349817991256,0.2746059000492096,0.0,0.0,8.0,25.0,2.0,2.0,0.0,0.1892754435539245,-6.802321910858154
DDOGYNFXBWVGFA-UHFFFAOYSA-N,DDOGYNFXBWVGFA,CCC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,geom_drugs,True,batch6,-5.117300510406494,0.2019067406654358,4.838641166687012,5.074492454528809,1.2337788343429563,1.0207598209381104,0.8319777846336365,0.7445386648178101,0.4166666567325592,1.0,2.098466396331787,0.0,0.0,5.417734146118164,0.3399299085140228,0.0,0.7436425089836121,0.0,0.0,3.0,13.0,1.0,2.0,0.0,0.1237063407897949,-5.117300510406494
DDVAGUUSICHDII-UHFFFAOYSA-N,DDVAGUUSICHDII,COc1ccc(Cl)cc1S(=O)(=O)N1CCN=C1C,geom_drugs,True,batch6,-3.3344528675079346,0.2157714068889618,4.9262003898620605,3.8011386394500737,1.596296310424805,0.8404014110565186,0.6079601049423218,0.6079601049423218,0.3888888955116272,0.0,2.2359893321990967,0.0,0.0186927188187837,5.7022175788879395,0.7668609023094177,0.0894256085157394,1.0,0.0,0.0,4.0,10.0,0.0,1.0,0.0,0.2358477860689163,-3.3344528675079346
DDWIPRAPOUIPAQ-UHFFFAOYSA-N,DDWIPRAPOUIPAQ,Cc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1,geom_drugs,True,batch6,-5.24835205078125,0.2596611380577087,4.006887435913086,4.8683247566223145,2.147738218307495,1.109849452972412,1.0,1.0,0.5416666865348816,1.0,1.6332465410232544,0.0,0.0423139706254005,4.906976222991943,0.0,0.17533640563488,0.8944770693778992,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.0911677032709121,-5.24835205078125
DDXBWLROOGVYFB-UHFFFAOYSA-N,DDXBWLROOGVYFB,COc1ccccc1OC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch6,-5.80365514755249,0.307622343301773,1.9209524393081665,1.3559839725494385,2.053260564804077,0.8472257852554321,1.0,1.0,0.7894737124443054,0.0,2.194728136062622,0.0,0.0137767260894179,1.012853503227234,0.8422073125839233,0.0455533005297184,1.0,1.0,0.8580825328826904,8.0,20.0,4.0,2.0,0.0,0.176486849784851,-5.80365514755249
DEEXLKKUVZFNST-UHFFFAOYSA-N,DEEXLKKUVZFNST,CCOC(=O)N1CCN(c2cccc(C)c2C)CC1,geom_drugs,True,batch6,-5.500225067138672,0.2715219557285309,2.888232469558716,4.047335624694824,2.205312490463257,0.9290609359741212,1.0,1.0,0.6842105388641357,0.0,2.2695164680480957,0.0,0.0077585661783814,5.5627760887146,0.0851282402873039,0.0626536756753921,0.8516309857368469,0.0,0.0,5.0,25.0,1.0,0.0,0.0,0.1321280896663665,-5.500225067138672
DEPBBQIBGDIDMB-BMRADRMJSA-N,DEPBBQIBGDIDMB,CN(Cc1ccccc1)/C(=N/O)c1cccc(Cl)c1,geom_drugs,True,batch6,-5.788784980773926,0.326367974281311,2.2074553966522217,1.8400070667266848,2.23299241065979,0.8925878405570984,1.0,1.0,0.7894737124443054,1.0,1.82826828956604,0.0,0.1256127208471298,4.421390533447266,0.3610619902610779,0.1823909133672714,0.2045016139745712,0.0,0.0,7.0,23.0,3.0,2.0,0.0,0.2206094712018966,-5.788784980773926
DEXUHMPNCMNBQR-UHFFFAOYSA-N,DEXUHMPNCMNBQR,Cn1c(SCC(=O)NC2CC2)nnc1C(F)(F)F,geom_drugs,True,batch6,-5.503875255584717,0.3469388782978058,0.9342632293701172,1.251017689704895,3.1540403366088867,0.7872688174247742,1.0,0.9220743179321288,0.8888888955116272,0.0,2.4280591011047363,0.0,0.0115461172536015,3.9342830181121826,0.6105577349662781,0.0132122188806533,0.5679557919502258,0.0,0.0,5.0,18.0,5.0,2.0,0.0,0.143447607755661,-5.503875255584717
DFBFIMGLDFNRJX-UHFFFAOYSA-N,DFBFIMGLDFNRJX,Cc1c(Cl)cccc1NC(=S)NCCc1ccc(Cl)cc1,geom_drugs,True,batch6,-5.459373950958252,0.2429245114326477,3.3454504013061523,4.151401996612549,2.620858669281006,1.0360430479049685,1.0,0.8333140015602112,0.5714285969734192,1.0,1.788219332695007,0.0,0.0,4.390403747558594,0.0,0.0,0.2637892365455627,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1721504032611847,-5.459373950958252
DFIWDFFBFHYEFQ-UHFFFAOYSA-N,DFIWDFFBFHYEFQ,NC(=O)c1cn(C2CCCCC2)c2ccccc2c1=O,geom_drugs,True,batch6,-5.703146457672119,0.2385512143373489,4.77314567565918,4.867944717407227,1.001323103904724,0.90225088596344,0.88914954662323,0.8276538848876953,0.4000000059604645,1.0,1.946034550666809,0.0,0.0,5.010047912597656,0.7233558297157288,0.0,0.8150597810745239,1.0,0.693153440952301,4.0,18.0,1.0,2.0,0.0212083328515291,0.1281006038188934,-5.703146457672119
DFOUMKWDEKEKKG-UHFFFAOYSA-N,DFOUMKWDEKEKKG,O=C(O)c1ccc(N2Cc3ccccc3C2)cc1O,geom_drugs,True,batch6,-5.83683443069458,0.3277109861373901,3.813056468963623,2.6192922592163086,1.3883973360061646,0.8062508702278137,1.0,0.94516521692276,0.5789473652839661,0.0,2.3922650814056396,0.0,0.0,5.939456462860107,0.7220252752304077,0.0,0.7223484516143799,0.0,0.0,5.0,18.0,1.0,3.0,0.0032083333935588,0.1446428447961807,-5.83683443069458
DGBHUSPLAMIWPQ-UHFFFAOYSA-N,DGBHUSPLAMIWPQ,CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21,geom_drugs,True,batch6,-6.19254732131958,0.2500193417072296,2.661212682723999,3.4218876361846924,2.1062262058258057,1.2449605464935305,1.0,1.0,0.6538461446762085,0.0,2.1469175815582275,0.0,0.0,1.7562406063079834,0.3023995459079742,0.0,0.6872645020484924,0.0,0.0,5.0,26.0,1.0,0.0,0.0,0.215086281299591,-6.19254732131958
DGDOAYXAWGZZMH-UHFFFAOYSA-O,DGDOAYXAWGZZMH,Cc1c(C[NH+](C)C)c2c(n1Cc1ccccc1)C(=O)c1ccc(Br)cc1-2,geom_drugs,True,batch6,-5.263134479522705,0.2505762279033661,4.61549711227417,4.406636714935303,0.5958983898162842,1.2207025289535522,1.0,1.0,0.5,0.0,2.1525254249572754,0.0,0.001195472665131,7.269612789154053,0.2595731317996979,0.1502237468957901,0.4152335822582245,0.0,0.0,3.0,22.0,1.0,1.0,0.0,0.1545502096414566,-5.263134479522705
DGQKRZSZIFNWTO-HQYXKAPLSA-N,DGQKRZSZIFNWTO,C/C=C(\C)CN1CCCC(CO)(Cc2ccccc2)C1,geom_drugs,True,batch6,-6.040591239929199,0.2628733217716217,3.6988024711608887,3.943932294845581,1.7048008441925049,1.0374480485916138,1.0,1.0,0.6000000238418579,1.0,1.7952396869659424,0.0,0.0445055589079856,4.790854454040527,0.4783281683921814,0.083790399134159,1.0,0.0,0.0,5.0,23.0,1.0,2.0,0.0,0.2326041013002395,-6.040591239929199
DGRQQFSPTYGWLX-UHFFFAOYSA-N,DGRQQFSPTYGWLX,CC12CCC(C(=O)NCc3ccccc3Cl)(C(Br)C1=O)C2(C)C,geom_drugs,True,batch6,-5.127287864685059,0.2445423305034637,3.9701004028320312,4.187028408050537,1.3518487215042114,1.131354808807373,0.9766618609428406,0.8333140015602112,0.47826087474823,0.0,2.240617513656616,0.0,0.0,4.540353775024414,0.2865442633628845,0.0,0.3485125005245209,0.0,0.0,10.0,14.0,2.0,1.0,0.0,0.3864682912826538,-5.127287864685059
DGUPHETWSGZCSA-UHFFFAOYSA-N,DGUPHETWSGZCSA,Clc1ccc(N2CCN(Cc3ccco3)CC2)cc1,geom_drugs,True,batch6,-6.108283996582031,0.3394110202789306,2.0520763397216797,1.7754452228546145,2.9890940189361572,0.8994408845901489,1.0,1.0,0.7368420958518982,0.0,2.189730167388916,0.0,0.1380924433469772,3.552025318145752,0.6054510474205017,0.1424375623464584,0.4012281894683838,0.0,0.0,9.0,25.0,2.0,2.0,0.0,0.1260951161384582,-6.108283996582031
DHAPYYOWBSBMOI-UHFFFAOYSA-O,DHAPYYOWBSBMOI,COc1ccc(C[NH2+]Cc2ccccc2C(F)(F)F)cc1,geom_drugs,True,batch6,-5.539522171020508,0.2520936727523803,3.3093769550323486,4.301627159118652,2.048625946044922,0.934021532535553,0.9928765296936036,0.8235852122306824,0.4761904776096344,2.0,1.8038272857666016,0.0,0.015810839831829,5.264020919799805,0.2344919145107269,0.0917335748672485,0.6019774079322815,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1755226999521255,-5.539522171020508
DHDCMNIOCDRNDG-UHFFFAOYSA-N,DHDCMNIOCDRNDG,CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1,geom_drugs,True,batch6,-5.5540995597839355,0.2013325542211532,4.593547344207764,5.197785377502441,2.388676404953003,0.9526594877243042,0.7721186280250549,0.7721186280250549,0.4761904776096344,1.0,2.030598402023315,0.0,0.0126487053930759,3.717666149139404,0.0,0.0270502604544162,0.4939207434654236,0.0,0.0,0.0,13.0,0.0,1.0,0.0,0.1630994230508804,-5.5540995597839355
DHDMESILPKMDDW-OVCLIPMQSA-N,DHDMESILPKMDDW,S=C(NCC1CC1)N/N=C/c1ccccc1Cl,geom_drugs,True,batch6,-5.748563289642334,0.3054375350475311,1.0795055627822876,2.5847675800323486,3.155571699142456,0.8402867317199707,1.0,0.8073705434799194,0.7647058963775635,0.0,2.15065336227417,0.0,0.0,3.7895915508270264,0.0362691432237625,0.0,0.1858806908130645,0.0,0.0,2.0,14.0,3.0,0.0,0.0,0.2025907188653946,-5.748563289642334
DHJUDOCHINHUTQ-UHFFFAOYSA-N,DHJUDOCHINHUTQ,CCC1CCCCN1C(=S)Nc1ccc(C(C)=O)cc1,geom_drugs,True,batch6,-4.762198448181152,0.2453368753194809,2.7034456729888916,3.719604015350342,1.826913595199585,1.003813624382019,1.0,0.9192217588424684,0.699999988079071,1.0,2.0715956687927246,0.0,0.0,4.736300468444824,0.2109121829271316,0.0,0.837862491607666,0.0,0.0,9.0,17.0,3.0,1.0,0.0,0.1499712765216827,-4.762198448181152
DHLQHPXNYVBDDJ-UHFFFAOYSA-N,DHLQHPXNYVBDDJ,COC(=O)c1ccc(NC(=S)N2CCCC2)cc1,geom_drugs,True,batch6,-4.472257137298584,0.3047111630439758,1.7403922080993652,3.4196929931640625,2.381572723388672,0.8559139966964722,1.0,0.7198113203048706,0.7222222089767456,1.0,2.0700972080230713,0.0,0.0401082001626491,2.390899658203125,0.5431075692176819,0.0472400337457656,0.8059791326522827,0.0,0.0,4.0,13.0,4.0,2.0,0.0,0.1490030586719513,-4.472257137298584
DHLSIZDCSKXUDY-UHFFFAOYSA-N,DHLSIZDCSKXUDY,Cc1ccc(N2C(=O)N(C(C)C)C(C)(C)CC2(C)O)cc1,geom_drugs,True,batch6,-6.522214412689209,0.2524718344211578,2.9994916915893555,3.798799991607666,2.00081729888916,1.0451899766921997,1.0,1.0,0.761904776096344,1.0,1.9346346855163576,0.0,0.0222820881754159,3.226277112960815,0.0,0.0445718690752983,0.3158822059631347,0.0,0.0,15.0,29.0,4.0,1.0,0.0,0.6221075654029846,-6.522214412689209
DHOGBBPTQYJAQA-UHFFFAOYSA-N,DHOGBBPTQYJAQA,Clc1ccc(CN2CCC(c3ccccc3)CC2)cc1,geom_drugs,True,batch6,-5.884183883666992,0.3169987201690674,3.1819775104522705,2.916051149368286,1.263107180595398,0.9765161275863647,1.0,1.0,0.6499999761581421,0.0,2.1800014972686768,0.0,0.1298467367887497,2.786153793334961,0.7401065230369568,0.1355271488428115,1.0,0.0,0.0,6.0,25.0,1.0,1.0,0.0,0.170789748430252,-5.884183883666992
DHTVXESCEUDLLP-UHFFFAOYSA-N,DHTVXESCEUDLLP,Cc1ccsc1CNCCc1ccc(F)cc1,geom_drugs,True,batch6,-5.448851108551025,0.3344562947750091,3.287179470062256,3.812748432159424,1.59352707862854,0.8280717134475708,1.0,1.0,0.7058823704719543,0.0,2.4423067569732666,0.0,0.0477847680449485,4.548867702484131,0.0,0.1506132334470749,0.6490876078605652,0.0,0.0,4.0,21.0,1.0,0.0,0.0,0.1728168874979019,-5.448851108551025
DIICSVDORAREBL-UHFFFAOYSA-N,DIICSVDORAREBL,S=C(NC1CCCC1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,-6.261003494262695,0.2474725246429443,1.7610321044921875,3.0583531856536865,2.0895371437072754,0.984602153301239,1.0,1.0,0.75,1.0,2.0845160484313965,0.0,0.0,4.065295219421387,0.35803884267807,0.0,0.8189778327941895,0.0,0.0,6.0,21.0,4.0,3.0,0.0,0.1312765330076217,-6.261003494262695
DJHVRFHAGRTBFQ-UHFFFAOYSA-N,DJHVRFHAGRTBFQ,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1,geom_drugs,True,batch6,-4.1114583015441895,0.2833360433578491,1.9035141468048096,3.1798343658447266,2.700394868850708,0.99220073223114,1.0,1.0,0.8181818127632141,1.0,1.979196071624756,0.0,0.0817380473017692,4.153698921203613,0.3504273295402527,0.1026068925857544,0.5660220980644226,0.0,0.0,12.0,27.0,3.0,0.0,0.0,0.4384739100933075,-4.1114583015441895
DJJCSPMUERTOAV-LCYFTJDESA-N,DJJCSPMUERTOAV,Cc1cccc(N=C2NC(=O)S/C2=C\c2ccco2)c1,geom_drugs,True,batch6,-5.081699371337891,0.3013972342014313,3.859581232070923,4.940109729766846,1.9381870031356812,0.8740071654319763,0.9943947792053224,0.8454599976539612,0.550000011920929,0.0,2.274730443954468,0.0,0.0335343293845653,4.680732250213623,0.56001877784729,0.0580155774950981,0.6715935468673706,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.1325756907463073,-5.081699371337891
DJMHJHDYEXNPEH-UHFFFAOYSA-N,DJMHJHDYEXNPEH,O=C1CN=C(c2ccccc2)c2oc3ccc(Br)cc3c2N1,geom_drugs,True,batch6,-5.373782157897949,0.2344903349876403,3.663828134536743,4.524430274963379,1.727819800376892,0.9374337196350098,0.914250373840332,0.7709025740623474,0.5,1.0,1.7904531955718994,0.0,0.0,5.602531909942627,0.2949716448783874,0.0,0.2916696667671203,0.0,0.0,2.0,12.0,2.0,2.0,0.0,0.1608936190605163,-5.373782157897949
DJNUOPNMJSYQLW-UHFFFAOYSA-N,DJNUOPNMJSYQLW,Cc1ccc(O)c(C2=NOC(O)(C(F)(F)C(F)F)C2)c1,geom_drugs,True,batch6,-7.328384876251221,0.3141766488552093,1.2793760299682615,2.600278377532959,2.8505289554595947,0.8141075372695923,1.0,1.0,0.8999999761581421,1.0,1.7885249853134155,0.0,0.0043660313822329,1.3767298460006714,0.6333557963371277,0.0100235063582658,1.0,0.0,0.0,4.0,18.0,4.0,3.0,0.0341666676104068,0.2164143323898315,-7.328384876251221
DJQIRFAILLJEDT-UHFFFAOYSA-N,DJQIRFAILLJEDT,Cn1cnnc1SCC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch6,-5.769163608551025,0.3312400579452514,2.376655101776123,3.693452835083008,2.0940656661987305,0.7879283428192139,1.0,0.6979365348815918,0.7222222089767456,1.0,1.8638542890548704,0.0,0.0,3.090569257736206,0.5346651077270508,0.0,0.5144259929656982,0.0,0.0,6.0,14.0,5.0,2.0,0.0,0.1485768407583236,-5.769163608551025
DJVNBRFACKGSCP-UHFFFAOYSA-N,DJVNBRFACKGSCP,CCn1ncc(Br)c1C(=O)Nc1cc(C)on1,geom_drugs,True,batch6,-4.5097737312316895,0.3408157229423523,3.0163846015930176,4.172905921936035,2.915532112121582,0.7694336771965027,0.9805635213851928,0.7198113203048706,0.7058823704719543,1.0,1.938853144645691,0.0,0.0,4.369457721710205,0.0,0.0,0.1199688613414764,0.0,0.0,3.0,13.0,4.0,1.0,0.1438888907432556,0.1538339853286743,-4.5097737312316895
DJZYHRCJRJQUCW-UHFFFAOYSA-N,DJZYHRCJRJQUCW,C=CCNC(=S)Nc1sc2c(c1C#N)CCCC2,geom_drugs,True,batch6,-4.490612983703613,0.238576665520668,4.4108123779296875,4.936126232147217,1.476368427276611,0.8767885565757751,0.8485227823257446,0.4985260963439941,0.5,1.0,2.09889817237854,0.0,0.0,3.165858507156372,0.0,0.0,0.4655743539333343,0.0,0.0,3.0,10.0,2.0,2.0,0.0,0.1791206896305084,-4.490612983703613
DKFLCSQYVUSQTF-UHFFFAOYSA-N,DKFLCSQYVUSQTF,O=S(=O)(NC1Cc2ccccc2C1)c1ccccc1,geom_drugs,True,batch6,-5.832796096801758,0.2773813605308532,3.5088324546813965,4.60561466217041,2.4787330627441406,0.8666666746139526,0.984786093235016,0.8973469734191895,0.5263158082962036,1.0,1.880547881126404,0.0,0.0,6.543057441711426,0.111036904156208,0.0,0.7815297245979309,0.0,0.0,5.0,18.0,1.0,0.0,0.0,0.1593881696462631,-5.832796096801758
DKGZKYSGUBNMMW-NTUHNPAUSA-N,DKGZKYSGUBNMMW,CNC(=S)N/N=C(\C)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,-5.831616401672363,0.3389061987400055,2.589919328689575,3.520750045776367,1.795107364654541,0.7780071496963501,1.0,0.8454599976539612,0.7647058963775635,1.0,1.9982855319976809,0.0,0.0,1.255162000656128,0.9093753695487976,0.0,1.0,0.0,0.0,6.0,16.0,4.0,3.0,0.0,0.4386042654514313,-5.831616401672363
DKRAXVHYKRTHRE-UHFFFAOYSA-O,DKRAXVHYKRTHRE,CCOC(=O)C1Cc2c([nH]c3ccccc23)C(C)[NH2+]1,geom_drugs,True,batch6,-5.692073822021484,0.2770437598228454,3.741562843322754,2.8833818435668945,1.046769142150879,0.8812903165817261,0.9547739028930664,0.86733478307724,0.5789473652839661,0.0,2.1275179386138916,0.0,0.008629628457129,5.771395683288574,0.6005743145942688,0.0450701639056205,0.3307090103626251,0.0,0.0,3.0,15.0,1.0,2.0,0.0,0.1304314285516739,-5.692073822021484
DKZWTKQMLMQNRR-UHFFFAOYSA-N,DKZWTKQMLMQNRR,O=C(Nc1ccccc1OC(F)F)c1cc2c(s1)CCC2,geom_drugs,True,batch6,-5.327017784118652,0.2660704255104065,3.1915011405944824,4.432790756225586,2.1990551948547363,0.9043727517127992,1.0,0.7716982960700989,0.5714285969734192,1.0,2.040827989578247,0.0,0.0012160233454778,5.99394416809082,0.3955257534980774,0.0085601415485143,0.8101231455802917,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.145783394575119,-5.327017784118652
DLDVEAOFGGHINB-UHFFFAOYSA-N,DLDVEAOFGGHINB,NC(=O)C1CCCc2c1n(Cc1ccccc1)c1ccccc21,geom_drugs,True,batch6,-5.3828606605529785,0.2260642796754837,4.861553192138672,4.8343939781188965,0.9087507128715516,1.0375627279281616,0.9328991174697876,0.8714034557342529,0.4347825944423675,1.0,1.716478943824768,0.0,0.0,7.48186731338501,0.138827309012413,0.0,0.4677159786224365,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.1301217228174209,-5.3828606605529785
DLLDPSOJJYXLHU-UHFFFAOYSA-N,DLLDPSOJJYXLHU,CN(C)C(=O)C1C2NC(=S)N(c3cccc(Cl)c3)C1(C)Oc1ccc(Cl)cc12,geom_drugs,True,batch6,-3.346094846725464,0.1649679988622665,6.096944332122803,6.576545715332031,1.1168876886367798,1.283354878425598,0.65984708070755,0.65984708070755,0.25,0.0,2.38265061378479,0.0,0.0,9.50038719177246,0.0,0.0,0.2094302922487259,0.0,0.0,1.0,12.0,0.0,0.0,0.0,0.161719724535942,-3.346094846725464
DLUYFXXMLZVOID-UHFFFAOYSA-N,DLUYFXXMLZVOID,Cc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)c(C)c1,geom_drugs,True,batch6,-4.605001449584961,0.2511879205703735,4.235001564025879,5.049216270446777,3.2643070220947266,1.080286741256714,1.0,0.8495286703109741,0.5,0.0,2.227431297302246,0.0,0.0,3.973940134048462,0.3171193599700928,0.0,0.7612963318824768,0.0,0.0,7.0,18.0,3.0,0.0,0.0,0.2840697765350342,-4.605001449584961
DLZOPWMAVKTXDW-UHFFFAOYSA-N,DLZOPWMAVKTXDW,COC1(c2ccccc2)NC(=S)NN=C1c1ccccc1,geom_drugs,True,batch6,-4.3920207023620605,0.224863514304161,4.336360931396484,4.542951583862305,1.2654253244400024,0.9451756477355956,0.8428025841712952,0.7198113203048706,0.4761904776096344,0.0,2.393812417984009,0.0,0.0,5.570082187652588,0.2281882166862487,0.0,0.612637460231781,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.3229373097419739,-4.3920207023620605
DLZUBMGMHUNDLF-CVSXEEBHSA-N,DLZUBMGMHUNDLF,C[C@]12CC(C=O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,geom_drugs,True,batch6,-6.495750904083252,0.2500717043876648,2.9529149532318115,4.117958068847656,2.512965202331543,1.1975053548812866,1.0,1.0,0.7083333134651184,0.0,2.1195878982543945,0.0,0.0,1.7800723314285278,0.9323774576187134,0.0,1.0,1.0,0.919381022453308,13.0,40.0,1.0,1.0,0.0,0.2370670884847641,-6.495750904083252
DMCIANMTLSTYCD-UHFFFAOYSA-O,DMCIANMTLSTYCD,CC(=O)c1ccccc1OCCC[NH+]1CCCCC1,geom_drugs,True,batch6,-6.271529197692871,0.3243117332458496,0.8750420212745667,1.6272199153900146,3.3257341384887695,0.9563010931015016,1.0,1.0,0.8421052694320679,0.0,2.189201593399048,0.0,0.1386753469705581,3.3076539039611816,0.7857232689857483,0.1390777230262756,0.2983906865119934,0.0,0.0,9.0,29.0,3.0,2.0,0.0,0.2116182148456573,-6.271529197692871
DMLQMSDASLTKTH-UHFFFAOYSA-N,DMLQMSDASLTKTH,COc1ccc(Cl)cc1NC(=O)Cc1c(F)cccc1Cl,geom_drugs,True,batch6,-6.121165752410889,0.2642440497875213,2.537090301513672,3.530855655670166,2.1508731842041016,0.9448028802871704,1.0,0.9318031668663024,0.6190476417541504,0.0,2.284475088119507,0.0,0.0,3.4732866287231445,0.3909029960632324,0.0,0.9583673477172852,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1384575366973877,-6.121165752410889
DMPXUOPHMLMOKS-UHFFFAOYSA-N,DMPXUOPHMLMOKS,COC(=O)c1cccc(NC(=S)NC(C)C)c1,geom_drugs,True,batch6,-4.95166015625,0.2855224907398224,3.873785972595215,2.7223122119903564,1.3528456687927246,0.8309103846549988,0.912555694580078,0.6501182317733765,0.529411792755127,1.0,2.008357048034668,0.0,0.013837750069797,5.406153678894043,0.8568958044052124,0.0467202998697757,0.7314127087593079,1.0,0.281819999217987,9.0,14.0,2.0,3.0,0.0,0.2171801626682281,-4.95166015625
DMQXRFDDBCVUIS-OVCLIPMQSA-N,DMQXRFDDBCVUIS,Cc1cc(C)cc(C(=O)N/N=C/c2ccoc2)c1,geom_drugs,True,batch6,-4.651264190673828,0.3248965740203857,0.6869471073150635,2.203554630279541,2.877385377883911,0.8102365732192993,1.0,0.9410965442657472,0.7777777910232544,0.0,2.3798723220825195,0.0,0.0,2.498297691345215,0.0,0.0,0.6879754662513733,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1370239108800888,-4.651264190673828
DNJVYWXIDISQRD-HWUKTEKMSA-N,DNJVYWXIDISQRD,C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3,geom_drugs,True,batch6,-7.038114070892334,0.2207582890987396,0.6132065653800964,1.7101634740829468,3.318234443664551,1.1008745431900024,1.0,1.0,0.8260869383811951,3.0,1.893617033958435,0.0,0.0,2.907313585281372,0.7468671798706055,0.0,1.0,0.0,0.0,18.0,40.0,1.0,2.0,0.0,0.1802470535039901,-7.038114070892334
DNNAXCFXMCTBGR-UHFFFAOYSA-N,DNNAXCFXMCTBGR,COc1ccc(C2(O)CN(c3ccc(C)cc3)C3=[N+]2CCCC3)cc1,geom_drugs,True,batch6,-6.539580345153809,0.2502066493034363,4.253450393676758,4.91075325012207,1.3589458465576172,1.1562150716781616,1.0,1.0,0.5199999809265137,0.0,2.1018078327178955,0.0,0.0,4.860154151916504,0.4428470432758331,0.0,0.7140970230102539,0.0,0.0,3.0,22.0,2.0,1.0,0.0,0.1555550694465637,-6.539580345153809
DNQSSBPVSHYEOZ-LNKIKWGQSA-N,DNQSSBPVSHYEOZ,C/C=C(\C)CN1CCN(c2ccc(C)cc2)CC1,geom_drugs,True,batch6,-6.075243949890137,0.2789975702762604,2.0052006244659424,3.5031540393829346,2.2603919506073,0.9301505088806152,1.0,1.0,0.7222222089767456,0.0,2.2550699710845947,0.0,0.0250054765492677,5.017553329467773,0.2686854600906372,0.114218957722187,0.3070270717144012,0.0,0.0,5.0,25.0,2.0,2.0,0.0,0.1382573992013931,-6.075243949890137
DNSOMCZSWHTTIF-UHFFFAOYSA-N,DNSOMCZSWHTTIF,Cc1cc(C)c2c(=O)[nH]n(C3CC(C)N(C)CC3C)c2n1,geom_drugs,True,batch6,-5.590884208679199,0.2717572152614593,3.273796558380127,4.467774391174316,2.201432466506958,1.0111541748046875,1.0,1.0,0.6190476417541504,1.0,2.0959632396698,0.0,0.0601882115006446,1.5976336002349854,0.4326489567756653,0.114362247288227,1.0,0.0,0.0,10.0,25.0,4.0,1.0,0.0,0.1873992830514907,-5.590884208679199
DNUUFHXNFRPPDX-UHFFFAOYSA-N,DNUUFHXNFRPPDX,Cc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)s1,geom_drugs,True,batch6,-4.818535327911377,0.2818016707897186,1.769306778907776,2.923696756362915,2.995959997177124,0.8876559138298035,1.0,0.7416861057281494,0.7777777910232544,0.0,2.36734676361084,0.0,0.0,2.3762125968933105,0.0,0.0,0.551633358001709,0.0,0.0,3.0,12.0,3.0,0.0,0.0,0.1381580084562301,-4.818535327911377
DNWMITUKTNMJAZ-UHFFFAOYSA-N,DNWMITUKTNMJAZ,CCOC(=O)c1cnc2[nH]c3ccccc3n2c1=O,geom_drugs,True,batch6,-5.696569442749023,0.3433228731155395,2.8169589042663574,2.0662708282470703,1.869829058647156,0.7832831740379333,1.0,0.7457547783851624,0.6842105388641357,1.0,1.6466655731201172,0.0,0.0189306493848562,1.2909493446350098,0.7025315761566162,0.0470824725925922,1.0,0.0,0.0,2.0,14.0,5.0,2.0,0.2286111116409301,0.172526553273201,-5.696569442749023
DNYRAKQGXMZYRK-UHFFFAOYSA-N,DNYRAKQGXMZYRK,COC(=O)c1c(NC(=S)N2CCCCC2)sc(C)c1-c1ccccc1,geom_drugs,True,batch6,-4.373848915100098,0.2594030499458313,4.195750713348389,3.8801369667053223,0.6017835736274719,1.1943511962890625,1.0,0.9232904314994812,0.5600000023841858,0.0,2.288841485977173,0.0,0.0207224674522876,4.973542213439941,0.5011095404624939,0.0454940572381019,0.917211413383484,0.0,0.0,10.0,19.0,3.0,2.0,0.0,0.73392254114151,-4.373848915100098
DOCYIWXCRCNVKG-HNNXBMFYSA-N,DOCYIWXCRCNVKG,C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCCC1,geom_drugs,True,batch6,-3.998708963394165,0.2538262903690338,4.318552494049072,4.946093559265137,2.1335933208465576,1.0534766912460327,1.0,1.0,0.523809552192688,0.0,2.214848041534424,0.0,0.0038984115235507,5.865074157714844,0.2399963140487671,0.0460335873067379,0.4071054756641388,0.0,0.0,10.0,27.0,1.0,0.0,0.0,0.1257392466068267,-3.998708963394165
DODCRDLBCYJZOS-UHFFFAOYSA-N,DODCRDLBCYJZOS,Cn1cnnc1SCC(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch6,-5.764099597930908,0.3165711164474487,2.5543651580810547,2.0641846656799316,2.8815972805023193,0.8078566193580627,1.0,0.6241747736930847,0.6315789222717285,1.0,2.040889263153076,0.0,0.0,1.4828170537948608,0.778222918510437,0.0,1.0,1.0,0.9523313045501708,7.0,13.0,5.0,2.0,0.0,0.1841941326856613,-5.764099597930908
DOIKZBXXUDZCJO-UHFFFAOYSA-N,DOIKZBXXUDZCJO,O=C(NCc1ccc(F)cc1)N1CCc2ccccc2C1,geom_drugs,True,batch6,-5.680994987487793,0.2759630382061004,1.4700535535812378,2.745014190673828,3.214872360229492,0.9311828017234802,1.0,1.0,0.7142857313156128,0.0,2.261126756668091,0.0,0.0188558250665664,2.47122859954834,0.0,0.0430665239691734,0.6188593506813049,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.12097679823637,-5.680994987487793
DONIJJVVJKXUIR-UHFFFAOYSA-N,DONIJJVVJKXUIR,Cc1ccc(C)c(C(C)NC(=S)NC2CCCCC2)c1,geom_drugs,True,batch6,-5.771927356719971,0.2422393858432769,3.896108865737915,3.1735951900482178,0.48482146859169,1.0496057271957395,1.0,1.0,0.6000000238418579,1.0,1.8302013874053955,0.0,0.0,4.598167419433594,0.5246845483779907,0.0,0.4997401833534241,0.0,0.0,10.0,24.0,1.0,2.0,0.0,0.1599399149417877,-5.771927356719971
DOQLUYLJFRSKAZ-UHFFFAOYSA-N,DOQLUYLJFRSKAZ,COC(=O)n1ccc(C(=O)Nc2ccccc2F)n1,geom_drugs,True,batch6,-5.709980487823486,0.3498121798038482,1.734028935432434,3.1008121967315674,2.5400822162628174,0.7831971049308777,1.0,0.918005645275116,0.7894737124443054,0.0,2.32613754272461,0.0,0.0109814638271927,5.585848331451416,0.3829506039619446,0.0455712415277957,0.6750270128250122,0.0,0.0,3.0,15.0,4.0,2.0,0.1468888819217682,0.1710532307624817,-5.709980487823486
DOQVAEMFMGLFKS-NTEUORMPSA-N,DOQVAEMFMGLFKS,O=C(Cc1cccs1)N/N=C/c1ccccn1,geom_drugs,True,batch6,-5.555357933044434,0.3367053270339966,3.0415596961975098,4.2019124031066895,2.615866184234619,0.7695196866989136,0.9643957614898682,0.6719930768013,0.6470588445663452,1.0,2.006859540939331,0.0,0.0,2.868547201156616,0.6132292747497559,0.0,0.6264974474906921,0.0,0.0,5.0,13.0,3.0,0.0,0.0,0.3842891454696655,-5.555357933044434
DOWHMLVFWNWAJJ-UHFFFAOYSA-N,DOWHMLVFWNWAJJ,CCc1c(C(C)O)oc2ccc3c(C)cc(=O)oc3c12,geom_drugs,True,batch6,-5.050116062164307,0.2845446169376373,3.717072010040283,4.510573863983154,1.7432093620300293,0.8844731450080872,1.0,0.8973469734191895,0.6000000238418579,0.0,2.359205961227417,0.0,0.0031770188361406,6.492760181427002,0.3010367751121521,0.0477753803133964,0.4724507927894592,0.0,0.0,9.0,18.0,3.0,3.0,0.0447500012814998,0.1601569056510925,-5.050116062164307
DPCLRKHMVWANLC-UHFFFAOYSA-N,DPCLRKHMVWANLC,CN(C)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1,geom_drugs,True,batch6,-5.169511795043945,0.2779521048069,3.257145643234253,4.576923370361328,2.639660358428955,0.8975770473480225,1.0,0.8495286703109741,0.5789473652839661,0.0,2.5381298065185547,0.0,0.0,4.731809139251709,0.3533788025379181,0.0,0.8815434575080872,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1263462007045745,-5.169511795043945
DPDIWXKPTXOXMN-UHFFFAOYSA-N,DPDIWXKPTXOXMN,Oc1ccc(Cl)cc1C1=NNC(c2ccc(Cl)cc2)C1,geom_drugs,True,batch6,-6.372814655303955,0.2559115588665008,3.4516489505767822,4.211626052856445,1.5543359518051147,0.903254508972168,1.0,0.93301922082901,0.6000000238418579,2.0,1.9760819673538208,0.0,0.0,6.921384811401367,0.0,0.0,0.5764142274856567,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.169736847281456,-6.372814655303955
DPPHXDGJFPXPHI-UHFFFAOYSA-N,DPPHXDGJFPXPHI,CC(C)C(OC(=O)c1ccccc1)c1nccc2ccccc12,geom_drugs,True,batch6,-4.9609599113464355,0.2695343792438507,3.484811544418335,3.6300148963928223,1.247951626777649,1.0404014587402344,1.0,0.8932783007621765,0.5652173757553101,0.0,2.3083505630493164,0.0,0.037439726293087,4.037520885467529,0.2498628348112106,0.0892320051789283,0.5834109783172607,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.1719734817743301,-4.9609599113464355
DQDYMQCJISFSMB-UHFFFAOYSA-N,DQDYMQCJISFSMB,COc1ccc(C(C#N)Nc2ccccc2)cc1,geom_drugs,True,batch6,-5.363969326019287,0.3087871372699737,3.318875312805176,2.564430475234986,1.6908891201019287,0.8191541433334351,1.0,0.8973469734191895,0.6111111044883728,1.0,1.9577829837799072,0.0,0.0,4.622003555297852,0.1910379081964492,0.0,0.3890681564807892,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1437123864889145,-5.363969326019287
DQNHGNSGJKETDJ-UHFFFAOYSA-N,DQNHGNSGJKETDJ,O=C(Nc1ccccc1)N(Cc1cccs1)C1CCCC1,geom_drugs,True,batch6,-6.051650047302246,0.2498698085546493,3.147477388381958,3.913529634475708,2.088801383972168,1.002867341041565,1.0,1.0,0.6666666865348816,1.0,2.028630495071411,0.0,0.0098702777177095,4.985657215118408,0.1989742964506149,0.043808065354824,0.5440329313278198,0.0,0.0,8.0,25.0,2.0,2.0,0.0,0.4397701621055603,-6.051650047302246
DQRYCBUYLNZQGH-UHFFFAOYSA-N,DQRYCBUYLNZQGH,CCCCn1c(NCCO)nc2ccccc21,geom_drugs,True,batch6,-5.400809288024902,0.2953222990036011,3.1937999725341797,3.96008825302124,1.7684577703475952,0.816974937915802,0.9943947792053224,0.8454599976539612,0.6470588445663452,3.0,1.6307573318481443,0.0,0.0143738184124231,4.700016498565674,0.0,0.0504542961716651,0.5327043533325195,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1903481781482696,-5.400809288024902
DQTCUSYYXMWFGW-UHFFFAOYSA-N,DQTCUSYYXMWFGW,COc1ccccc1-c1nc(NC(C)=O)n[nH]1,geom_drugs,True,batch6,-5.958137035369873,0.3724335432052612,0.6879585385322571,1.6489510536193848,3.256636142730713,0.7362006902694702,1.0,0.9192217588424684,0.9411764740943908,1.0,1.815300226211548,0.0,0.0,3.1684579849243164,0.0,0.0,0.2892013788223266,0.0,0.0,7.0,17.0,6.0,1.0,0.3316666781902313,0.1124302744865417,-5.958137035369873
DQVFERHDIUAEEB-UHFFFAOYSA-N,DQVFERHDIUAEEB,CCCN1CCN(C(=O)c2c(Cl)cnn2C)CC1,geom_drugs,True,batch6,-6.077980995178223,0.3215920925140381,0.9722691178321838,2.2972073554992676,3.1285722255706787,0.8891756534576416,1.0,1.0,0.8333333134651184,0.0,2.2614476680755615,0.0,0.0897865369915962,4.364124298095703,0.3905007839202881,0.1259936392307281,0.822415292263031,0.0,0.0,5.0,22.0,5.0,2.0,0.0,0.1322448402643203,-6.077980995178223
DQZARWXLLYEZPO-CXUHLZMHSA-N,DQZARWXLLYEZPO,CO/N=C/C1C(=O)CC2c3ccccc3CCN2C1=O,geom_drugs,True,batch6,-6.3636603355407715,0.2830789685249328,2.016894578933716,3.4603424072265625,2.546234607696533,0.884559154510498,1.0,0.9192217588424684,0.75,0.0,2.124164342880249,0.0,0.0,2.164876937866211,0.1218962594866752,0.0,0.754759669303894,0.0,0.0,5.0,15.0,5.0,1.0,0.0,0.154658555984497,-6.3636603355407715
DREJKENLGOKNAZ-UHFFFAOYSA-N,DREJKENLGOKNAZ,CCN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1,geom_drugs,True,batch6,-4.703114986419678,0.2037219703197479,4.535836219787598,3.704850196838379,0.6008075475692749,1.0944229364395142,0.8428025841712952,0.7198113203048706,0.4166666567325592,1.0,2.038271427154541,0.0,0.004770512226969,6.807564735412598,0.5226891040802002,0.1234806105494499,1.0,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1364730894565582,-4.703114986419678
DRJDCRDNYNHPLO-UHFFFAOYSA-N,DRJDCRDNYNHPLO,COc1cc(S(=O)(=O)NC2CCCC2)ccc1F,geom_drugs,True,batch6,-4.181122779846191,0.2546263337135315,4.297945022583008,3.82459568977356,2.2131197452545166,0.8387957215309143,0.8332070708274841,0.6022999882698059,0.4444444477558136,1.0,1.8498436212539673,0.0,0.0,3.8555712699890137,0.6452008485794067,0.0,0.8388906121253967,0.0,0.0,7.0,14.0,2.0,0.0,0.0,0.2657449245452881,-4.181122779846191
DRQPRDPGSQDAMA-UHFFFAOYSA-N,DRQPRDPGSQDAMA,O=[N+]([O-])c1ccccc1NCc1ccccc1Cl,geom_drugs,True,batch6,-5.42384672164917,0.3316574692726135,3.043837070465088,4.150271415710449,2.7597062587738037,0.8007742166519165,1.0,1.0,0.6666666865348816,0.0,2.228149890899658,0.0,0.0,6.4544196128845215,0.0736541077494621,0.0,0.2600249648094177,0.0,0.0,3.0,18.0,1.0,1.0,0.0,0.1507534980773925,-5.42384672164917
DRUFFVMRPBNBPZ-UHFFFAOYSA-N,DRUFFVMRPBNBPZ,Cc1ccc(C(=O)O)cc1NC(=O)c1cccs1,geom_drugs,True,batch6,-4.902397632598877,0.3383294641971588,2.0900182723999023,3.679316997528076,2.457634925842285,0.7917706370353699,1.0,0.9929835200309752,0.7777777910232544,0.0,2.2888007164001465,0.0,0.0,2.8020682334899902,0.0,0.0,0.714715301990509,0.0,0.0,4.0,18.0,2.0,2.0,0.0533333346247673,0.2028932571411132,-4.902397632598877
DSBZOUZBEMMXKG-UHFFFAOYSA-N,DSBZOUZBEMMXKG,CCCCNC(=S)Nc1ccc2cn[nH]c2c1,geom_drugs,True,batch6,-5.657070636749268,0.3087294995784759,2.2087647914886475,3.544166803359986,2.469105958938598,0.819240152835846,1.0,1.0,0.7647058963775635,1.0,1.8513164520263672,0.0,0.0,6.056901454925537,0.0,0.0,1.0,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.1557832211256027,-5.657070636749268
DSCVSUMCXVBBHV-UHFFFAOYSA-N,DSCVSUMCXVBBHV,CC(=O)c1cccc(NC(=S)Nc2ccc(F)cc2)c1,geom_drugs,True,batch6,-4.796506404876709,0.2687014937400818,3.0417797565460205,3.823601722717285,2.198711395263672,0.895569920539856,1.0,0.8454599976539612,0.6499999761581421,1.0,1.7709168195724487,0.0,0.0,4.159404754638672,0.3515817821025848,0.0,1.0,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.1675520688295364,-4.796506404876709
DSDSDPONNVTCMU-UHFFFAOYSA-N,DSDSDPONNVTCMU,CC(C)NC(=O)CN1C(=O)C(=O)c2ccccc21,geom_drugs,True,batch6,-5.028562068939209,0.3310942351818084,3.352083921432495,4.658687591552734,2.3453218936920166,0.8015483617782593,1.0,0.7757669687271118,0.6111111044883728,0.0,2.2995221614837646,0.0,0.0,4.580338478088379,0.2454287409782409,0.0,0.7249504923820496,0.0,0.0,6.0,17.0,4.0,1.0,0.0864000022411346,0.1548849493265152,-5.028562068939209
DSHWEZFQHRADOG-UHFFFAOYSA-N,DSHWEZFQHRADOG,Cc1cccc(C)c1N1CCN(C(=O)N2CCOCC2)CC1,geom_drugs,True,batch6,-5.291975021362305,0.2747618556022644,2.2444040775299072,3.579225540161133,2.416632890701294,1.0573763847351074,1.0,1.0,0.6818181872367859,0.0,2.281001091003418,0.0,0.050771377980709,3.2191274166107178,0.4677901864051819,0.0507760234177112,1.0,0.0,0.0,10.0,27.0,5.0,2.0,0.0,0.1715324372053146,-5.291975021362305
DSJYNPLTSJKLJG-UHFFFAOYSA-N,DSJYNPLTSJKLJG,O=c1cc(O)nc(SCc2ccccc2Cl)[nH]1,geom_drugs,True,batch6,-5.994222164154053,0.3480075299739837,1.9059964418411257,1.6074212789535522,2.760791778564453,0.766508936882019,1.0,0.9070757627487184,0.7647058963775635,1.0,1.926961660385132,0.0,0.0,5.273046970367432,0.526404082775116,0.0,0.2241824865341186,0.0,0.0,3.0,15.0,2.0,2.0,0.0498333349823951,0.1792841404676437,-5.994222164154053
DSKGLNGWHMOQJN-SFQUDFHCSA-N,DSKGLNGWHMOQJN,O=C1Nc2ccccc2/C1=C\c1cccn1-c1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch6,-5.157468318939209,0.231536790728569,4.147202491760254,5.324116230010986,2.5699641704559326,1.082494616508484,0.9154664874076844,0.7980621457099915,0.4444444477558136,0.0,2.158876419067383,0.0,0.0034156918991357,1.3100943565368652,0.6942121386528015,0.0083421077579259,1.0,0.0,0.0,2.0,15.0,2.0,2.0,0.0,0.2781204581260681,-5.157468318939209
DSLCRQVVTMRXPR-UHFFFAOYSA-N,DSLCRQVVTMRXPR,C=CCNc1cc(C)oc(=O)c1C(=O)CCC,geom_drugs,True,batch6,-4.512423038482666,0.3325211703777313,2.6368367671966553,4.008969306945801,2.2928683757781982,0.8149964213371277,1.0,0.8714034557342529,0.7647058963775635,0.0,2.1025431156158447,0.0,0.0242637898772954,3.009471893310547,0.0,0.0489699840545654,0.4006052017211914,0.0,0.0,5.0,17.0,4.0,2.0,0.0,0.4109387099742889,-4.512423038482666
DSVRCBOSZSZMRX-UHFFFAOYSA-N,DSVRCBOSZSZMRX,Cc1cc(O)c(-c2cc(O)c(C)cc2O)cc1O,geom_drugs,True,batch6,-8.249433517456055,0.3167591392993927,0.5119446516036987,1.965707778930664,3.298321485519409,0.7938637733459473,1.0,1.0,0.9444444179534912,2.0,1.7196489572525024,0.0,0.0,4.420919418334961,0.1989822089672088,0.0,1.0,0.0,0.0,3.0,18.0,4.0,4.0,0.3486666679382324,0.7398614287376404,-8.249433517456055
DSWMCAPJPSPBDR-UHFFFAOYSA-N,DSWMCAPJPSPBDR,COc1ccc(CN2CCSCC2)c(OC)c1C,geom_drugs,True,batch6,-5.9139790534973145,0.268238365650177,2.2004926204681396,3.648871898651123,2.450392723083496,0.915383517742157,1.0,1.0,0.7777777910232544,1.0,2.085235118865967,0.0,0.0140142505988478,4.713682651519775,0.2355629801750183,0.0497012808918952,0.9241526126861572,0.0,0.0,8.0,24.0,3.0,3.0,0.0,0.2048609107732772,-5.9139790534973145
DTFSRLNARQAVEK-UHFFFAOYSA-O,DTFSRLNARQAVEK,CC([NH2+]Cc1ccncc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-6.925670146942139,0.3072488009929657,2.937242031097412,4.199153900146484,2.1365859508514404,0.9995412230491638,1.0,1.0,0.699999988079071,0.0,2.208603858947754,0.0,0.1144198924303054,3.5230133533477783,0.6209219098091125,0.1174437329173088,1.0,0.0,0.0,10.0,32.0,1.0,1.0,0.0,0.3395135700702667,-6.925670146942139
DTZYZGPKFQRWFG-UHFFFAOYSA-N,DTZYZGPKFQRWFG,O=C(NCCSc1ccccc1)c1ccccc1,geom_drugs,True,batch6,-5.432927131652832,0.2850415408611297,3.6097748279571538,5.080228805541992,2.335005521774292,0.8583225607872009,0.9985835552215576,0.8235852122306824,0.5555555820465088,1.0,1.960949182510376,0.0,0.0,6.239353656768799,0.1548900306224823,0.0,0.8627442717552185,0.0,0.0,3.0,16.0,1.0,0.0,0.0,0.1769806146621704,-5.432927131652832
DUHUCHOQIDJXAT-OLVMNOGESA-N,DUHUCHOQIDJXAT,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,geom_drugs,True,batch6,-6.827282905578613,0.240070566534996,2.00878643989563,3.37156343460083,2.541411876678467,1.1981074810028076,1.0,1.0,0.75,1.0,2.009019374847412,0.0,0.0,4.263697147369385,0.1609286367893219,0.0,0.4146720170974731,0.0,0.0,15.0,38.0,2.0,1.0,0.0,0.246714785695076,-6.827282905578613
DUIOFNIINCIKNR-UHFFFAOYSA-N,DUIOFNIINCIKNR,CC[n+]1c(/C=C/c2ccc(N(C)C)cc2)ccc2ccccc21,geom_drugs,True,batch6,-6.018620014190674,0.2509858012199402,2.16965389251709,3.3410019874572754,2.4516022205352783,1.0889462232589722,1.0,1.0,0.695652186870575,0.0,2.278372287750244,0.0,0.0,1.3605444431304932,0.6759008169174194,0.0,0.8356807827949524,0.0,0.0,7.0,27.0,1.0,0.0,0.0,0.1598469913005828,-6.018620014190674
DULJRAHNWCJXCR-UHFFFAOYSA-N,DULJRAHNWCJXCR,CCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch6,-6.785726070404053,0.2886214554309845,2.137004137039185,1.477736473083496,2.210573434829712,0.8522723913192749,1.0,1.0,0.8333333134651184,1.0,1.7121012210845947,0.0,0.0,3.124239206314087,0.7121948003768921,0.0,0.8074423670768738,0.0,0.0,9.0,26.0,2.0,2.0,0.1342500001192093,0.1629457175731659,-6.785726070404053
DUSHUSLJJMDGTE-AVWUXPBGSA-N,DUSHUSLJJMDGTE,CC(=O)[C@@]1(O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C,geom_drugs,True,batch6,-6.474055767059326,0.2500205636024475,3.429362535476685,4.026000499725342,1.5949496030807495,1.242838740348816,1.0,1.0,0.6153846383094788,0.0,2.284707546234131,0.0,0.0,1.646835207939148,0.9111545085906982,0.0,1.0,0.0,0.0,10.0,32.0,2.0,1.0,0.0,0.185690239071846,-6.474055767059326
DUVHNKNPESHRGH-UHFFFAOYSA-N,DUVHNKNPESHRGH,N#Cc1c2c(nc(N)c1-c1ccccc1)CCCCC2,geom_drugs,True,batch6,-4.863065242767334,0.2743273675441742,4.525125026702881,5.13638973236084,1.56314218044281,0.9078996181488036,1.0,0.9970521926879884,0.550000011920929,0.0,2.1255013942718506,0.0,0.0,7.396916389465332,0.1414292603731155,0.0,0.3986997306346893,0.0,0.0,3.0,20.0,1.0,1.0,0.0149999996647238,0.2636227607727051,-4.863065242767334
DUXONKOEFSZBRM-UHFFFAOYSA-N,DUXONKOEFSZBRM,CCN(CC)C(=O)N1c2ccccc2CC(N(CC)CC)c2ccccc21,geom_drugs,True,batch6,-3.3256866931915283,0.1290703415870666,5.6597065925598145,6.105605602264404,1.20831036567688,1.3182796239852903,0.5463443398475647,0.5463443398475647,0.2222222238779068,1.0,2.0844321250915527,0.0,0.0055159032344818,5.792970180511475,0.2384574264287948,0.059243518859148,0.7549211978912354,0.0,0.0,5.0,10.0,0.0,2.0,0.0,0.4427751302719116,-3.3256866931915283
DVAUHDRQKGXLCV-UHFFFAOYSA-O,DVAUHDRQKGXLCV,Cc1ccc2nc3c(c([NH2+]c4ccc5c(c4)OCCO5)c2c1)CCC3,geom_drugs,True,batch6,-6.235269069671631,0.2421972900629043,3.548438787460327,4.310348987579346,2.054844856262207,1.0959713459014893,1.0,1.0,0.5600000023841858,1.0,2.094961404800415,0.0,0.0030044550076127,7.218046188354492,0.4813719093799591,0.170080229640007,0.4696212410926819,0.0,0.0,7.0,19.0,3.0,3.0,0.0,0.1745294332504272,-6.235269069671631
DVBSBXBABNLMIS-UHFFFAOYSA-N,DVBSBXBABNLMIS,Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1,geom_drugs,True,batch6,-5.937810897827148,0.3351731598377228,2.6873817443847656,3.6456313133239746,1.9146536588668823,0.896716833114624,1.0,1.0,0.7777777910232544,0.0,2.1965348720550537,0.0,0.1264482289552688,2.507725954055786,0.7293993830680847,0.1425430029630661,1.0,0.0,0.0,8.0,26.0,2.0,2.0,0.0,0.1608682721853256,-5.937810897827148
DVLYTNKYTHPWFP-UHFFFAOYSA-N,DVLYTNKYTHPWFP,O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(Br)o1,geom_drugs,True,batch6,-4.398792743682861,0.3179847598075866,1.275546312332153,2.9259183406829834,2.5731990337371826,0.821992814540863,1.0,0.9410965442657472,0.75,0.0,2.328676700592041,0.0,0.0024122043978422,5.368525505065918,0.5043671727180481,0.0078159505501389,0.6078280806541443,0.0,0.0,0.0,16.0,4.0,3.0,0.0,0.1363606005907058,-4.398792743682861
DVOZOHPFZNCFDJ-UHFFFAOYSA-N,DVOZOHPFZNCFDJ,N#CC1=C(S)N(c2ccccc2)C(c2cccs2)NC1=O,geom_drugs,True,batch6,-4.563270092010498,0.200196161866188,4.758584499359131,5.105882167816162,1.057545185089111,0.9337634444236756,0.7334886789321899,0.6719930768013,0.380952388048172,0.0,2.137826681137085,0.0,0.0,7.434055805206299,0.0,0.0,0.3002364635467529,0.0,0.0,1.0,13.0,1.0,1.0,0.0,0.1522136926651001,-4.563270092010498
DVUWMJBPIFKJQA-YLAILDPOSA-N,DVUWMJBPIFKJQA,C=CCN=C1CC(C)(C)CC(=O)/C1=C(\O)c1ccccc1,geom_drugs,True,batch6,-3.6459476947784424,0.1897784322500229,4.991893768310547,4.277139663696289,0.2849514782428741,0.9986810088157654,0.7757200598716736,0.7198113203048706,0.4285714328289032,1.0,2.007549524307251,0.0,0.0,4.208383083343506,0.4805330634117126,0.0,0.723339855670929,1.0,0.985826313495636,9.0,11.0,1.0,1.0,0.0,0.1308387368917465,-3.6459476947784424
DWMOFIRBSCDADM-UHFFFAOYSA-N,DWMOFIRBSCDADM,Cc1ccc(-c2nnc(NC3CCCC3)s2)cc1,geom_drugs,True,batch6,-5.191445827484131,0.2940784990787506,0.5113648772239685,1.275288224220276,3.1676011085510254,0.8608745336532593,1.0,0.8932783007621765,0.7777777910232544,0.0,2.1305506229400635,0.0,0.0,2.427719831466675,0.0,0.0,0.7820113897323608,0.0,0.0,1.0,16.0,3.0,1.0,0.0,0.1659226417541504,-5.191445827484131
DWOAQLYZTSVIIZ-UVTDQMKNSA-N,DWOAQLYZTSVIIZ,O=C1NNC(c2ccccc2)=N/C1=C\c1ccc(Cl)cc1,geom_drugs,True,batch6,-5.3305439949035645,0.2112838178873062,4.463720798492432,2.967288017272949,0.8740364909172058,0.9134336709976196,0.7949843406677246,0.6460495591163635,0.4285714328289032,1.0,1.955895185470581,0.0,0.0,5.129855155944824,0.5684779286384583,0.0,0.2845262587070465,1.0,0.99973064661026,8.0,12.0,2.0,1.0,0.0,0.1427140086889267,-5.3305439949035645
DWUFSHWKXKMCGU-UHFFFAOYSA-N,DWUFSHWKXKMCGU,CCc1ccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)cc1,geom_drugs,True,batch6,-5.16729736328125,0.2520363628864288,3.4207072257995605,4.621983051300049,2.0917553901672363,1.0543369054794312,1.0,0.9232904314994812,0.5,0.0,2.133750915527344,0.0,0.0,4.475560188293457,0.3027479648590088,0.0,0.7016730308532715,0.0,0.0,9.0,19.0,2.0,1.0,0.0,0.1088414415717125,-5.16729736328125
DXGJQSOCXGUEAZ-UHFFFAOYSA-N,DXGJQSOCXGUEAZ,CC(=O)NC(NC(=S)N1CCCCCC1)C(Cl)(Cl)Cl,geom_drugs,True,batch6,-4.52109956741333,0.2443773746490478,2.655846357345581,3.969646215438843,2.3242523670196533,1.014709711074829,1.0,0.953302562236786,0.6315789222717285,1.0,2.018489122390747,0.0,0.0,6.358999252319336,0.0418448150157928,0.0,0.5202867984771729,0.0,0.0,12.0,22.0,3.0,2.0,0.0,0.9518730640411376,-4.52109956741333
DXIQNPRVTCJESR-UHFFFAOYSA-N,DXIQNPRVTCJESR,COc1ccc(CC(=O)Nc2ccncc2Cl)cc1,geom_drugs,True,batch6,-5.882297992706299,0.2943575084209442,1.1643401384353638,2.6170032024383545,3.156688451766968,0.8603297472000122,1.0,1.0,0.7894737124443054,0.0,2.252875566482544,0.0,0.0,1.8902621269226072,0.3050842583179474,0.0,0.7353790998458862,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.2193125635385513,-5.882297992706299
DXJBCMJQJGBSDU-UHFFFAOYSA-N,DXJBCMJQJGBSDU,O=C(Nc1ccc(Br)cc1)C1OCCc2ccccc21,geom_drugs,True,batch6,-5.452326774597168,0.2726550102233886,2.066049814224243,3.243532419204712,2.372697353363037,0.9130609035491944,1.0,1.0,0.75,0.0,2.2546937465667725,0.0,0.0,2.701347589492798,0.6766242384910583,0.0,0.9651111364364624,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.2515634596347809,-5.452326774597168
DXLSRDRVKDFGBU-UHFFFAOYSA-N,DXLSRDRVKDFGBU,CN1CCCN(C(=O)COc2ccccc2)CC1,geom_drugs,True,batch6,-6.6729254722595215,0.2929977178573608,1.377190351486206,2.8571853637695312,3.1491916179656982,0.8706236481666565,1.0,1.0,0.8333333134651184,0.0,2.298845052719116,0.0,0.0082520209252834,6.099531650543213,0.0,0.1350204646587371,0.2556901574134826,0.0,0.0,3.0,25.0,3.0,2.0,0.0,0.1858890950679779,-6.6729254722595215
DXOQUXIEIBVQHC-UHFFFAOYSA-N,DXOQUXIEIBVQHC,Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1C,geom_drugs,True,batch6,-6.610113143920898,0.3694590032100677,2.5819287300109863,2.0076944828033447,1.6674752235412598,0.7478996515274048,1.0,0.9970521926879884,0.6470588445663452,1.0,1.8759256601333616,0.0,0.0143431024625897,5.280066013336182,0.7093765735626221,0.0423063859343528,0.2300709635019302,0.0,0.0,7.0,20.0,1.0,1.0,0.0591666661202907,0.1938249170780182,-6.610113143920898
DXRQJFVKHOUVGC-UHFFFAOYSA-N,DXRQJFVKHOUVGC,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccs1,geom_drugs,True,batch6,-4.326771259307861,0.2129498422145843,4.133963108062744,4.1390838623046875,1.0368281602859497,0.9687168598175048,0.8128035664558411,0.520400881767273,0.4761904776096344,0.0,2.2847516536712646,0.0,0.0,3.844484329223633,0.0,0.0,0.6145408153533936,0.0,0.0,6.0,9.0,3.0,3.0,0.0,0.1239647418260574,-4.326771259307861
DXSGNSQYMKLCOX-UHFFFAOYSA-N,DXSGNSQYMKLCOX,Cc1c(C)c2ccc(O)c(CN3CCCC3)c2oc1=O,geom_drugs,True,batch6,-4.823800086975098,0.2631144523620605,4.611881732940674,4.141141414642334,2.2054951190948486,0.913749098777771,0.9191147685050964,0.7757669687271118,0.449999988079071,1.0,1.5971300601959229,0.0,0.0464374981820583,4.850351810455322,0.1724500805139541,0.0917458608746528,0.4473848044872284,1.0,0.9925680756568908,8.0,17.0,2.0,3.0,0.0,0.0901321023702621,-4.823800086975098
DXSKZMWUXZJEKY-UHFFFAOYSA-N,DXSKZMWUXZJEKY,Cn1ncc(Br)c1C(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-6.126405715942383,0.2522746622562408,2.6216578483581543,3.112307071685791,1.6883140802383425,0.9543799161911012,1.0,1.0,0.699999988079071,1.0,1.997423529624939,0.0,0.0,4.077633857727051,0.4180212318897247,0.0,0.3100768327713012,0.0,0.0,14.0,27.0,2.0,1.0,0.0,0.1203918308019638,-6.126405715942383
DYAIABMJETUCJQ-UHFFFAOYSA-O,DYAIABMJETUCJQ,CC(C)[NH2+]CCOCCOc1ccccc1F,geom_drugs,True,batch6,-3.694373607635498,0.3327151834964752,2.166826009750366,0.9807413816452026,2.038996458053589,0.8509534001350403,1.0,0.9739612936973572,0.7058823704719543,2.0,1.9737849235534668,0.0,0.1186027973890304,3.6785380840301514,0.9548521637916564,0.1255908906459808,0.9185510873794556,1.0,0.9996025562286376,11.0,20.0,2.0,3.0,0.0,0.1647326797246933,-3.694373607635498
DYBZXWAOEUFSKX-UHFFFAOYSA-O,DYBZXWAOEUFSKX,O=C(C1CCC[NH+](Cc2ccccc2F)C1)N1CCCC1,geom_drugs,True,batch6,-6.14018440246582,0.2829565405845642,3.1985414028167725,4.48915433883667,2.1485321521759033,1.004788517951965,1.0,1.0,0.6190476417541504,0.0,2.279731035232544,0.0,0.0615829564630985,3.882628917694092,0.0,0.1383833736181259,1.0,0.0,0.0,5.0,25.0,1.0,1.0,0.0,0.1561845391988754,-6.14018440246582
DYFLIZDYFKXDTR-UHFFFAOYSA-N,DYFLIZDYFKXDTR,Cc1ccc(C(=O)c2cc3c(cc2N)OCCO3)cc1,geom_drugs,True,batch6,-5.912043571472168,0.2886376976966858,1.0246566534042358,2.410789251327514,3.284144163131714,0.871999979019165,1.0,1.0,0.800000011920929,0.0,2.29683518409729,0.0,0.0,1.5498825311660769,0.5208562612533569,0.0,1.0,0.0,0.0,5.0,20.0,2.0,1.0,0.0129166664555668,0.1459444761276245,-5.912043571472168
DYWVTRJWGRJVND-UHFFFAOYSA-N,DYWVTRJWGRJVND,CNC(=O)c1nnc(Cc2ccc(Cl)cc2)o1,geom_drugs,True,batch6,-5.106267929077148,0.3786399662494659,0.5288460850715637,1.5243674516677856,3.3370893001556396,0.7534910440444946,1.0,0.8932783007621765,0.8235294222831726,1.0,2.062366008758545,0.0,0.0447923727333545,2.732170581817627,0.6917399168014526,0.0473115295171737,0.1637288331985473,0.0,0.0,3.0,16.0,4.0,2.0,0.1069333329796791,0.1326077282428741,-5.106267929077148
DZNFKQMOUAEDRF-CXUHLZMHSA-N,DZNFKQMOUAEDRF,O/N=C/c1ccc(OCc2ccccc2)c(Cl)c1,geom_drugs,True,batch6,-5.926154613494873,0.3188454508781433,1.401306390762329,2.7985002994537354,2.7081637382507324,0.8216200470924377,1.0,1.0,0.8333333134651184,0.0,2.200690984725952,0.0,0.0037775444798171,7.017552375793457,0.3774561583995819,0.1443875432014465,0.7908377647399902,0.0,0.0,6.0,24.0,1.0,1.0,0.0,0.2461365312337875,-5.926154613494873
DZUHHZSRGLUSGO-UHFFFAOYSA-N,DZUHHZSRGLUSGO,Cn1c2ccccc2c(=O)c2ccc(C#CC3(N)CCCCC3)cc21,geom_drugs,True,batch6,-6.290928363800049,0.2722237110137939,2.7917051315307617,2.5838782787323,1.2147561311721802,1.134566307067871,1.0,1.0,0.6800000071525574,0.0,2.118779420852661,0.0,0.0486099086701869,5.264594554901123,0.8292161226272583,0.1410994529724121,1.0,0.0,0.0,11.0,25.0,2.0,2.0,0.0,0.4623156785964966,-6.290928363800049
DZWYDBZWEAYRBS-AWQFTUOYSA-N,DZWYDBZWEAYRBS,C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1O,geom_drugs,True,batch6,-6.380890369415283,0.2557175457477569,2.3869121074676514,1.9072504043579104,1.790231227874756,0.9405304789543152,1.0,1.0,0.7272727489471436,1.0,1.7001826763153076,0.0,0.0011463802075013,6.2188310623168945,0.6352736353874207,0.0111891534179449,0.2802752256393432,1.0,0.8398990631103516,6.0,20.0,3.0,1.0,0.0,0.227257639169693,-6.380890369415283
FAHFPXYENKQFMS-UHFFFAOYSA-N,FAHFPXYENKQFMS,N/C(=N\OC(=O)c1ccco1)c1ccccc1,geom_drugs,True,batch6,-3.978004693984986,0.4021961688995361,1.2869629859924316,2.8657965660095215,2.454864501953125,0.7225232720375061,1.0,0.7416861057281494,0.8235294222831726,0.0,2.392404079437256,0.0,0.0198399741202592,2.3736629486083984,0.0,0.0470661558210849,0.8414611220359802,0.0,0.0,7.0,12.0,5.0,3.0,0.296999990940094,0.280528575181961,-3.978004693984986
FAMCRFVPWIWBHT-UHFFFAOYSA-N,FAMCRFVPWIWBHT,CCC(C)NC(=O)Cn1c(=O)sc2ccccc21,geom_drugs,True,batch6,-5.207485675811768,0.3107244372367859,1.9604820013046265,3.5331218242645264,2.360769510269165,0.8533906936645508,1.0,1.0,0.8333333134651184,0.0,2.3159890174865723,0.0,0.0282447542995214,3.6735715866088863,0.0,0.0597472041845321,0.3937390446662903,0.0,0.0,6.0,21.0,4.0,1.0,0.0,0.1589855104684829,-5.207485675811768
FAXQEUBNBWDDQX-UHFFFAOYSA-N,FAXQEUBNBWDDQX,Fc1ccc(NC(=S)N2CCc3[nH]c4ccccc4c3C2)cc1,geom_drugs,True,batch6,-5.626934051513672,0.2446823418140411,4.544572353363037,4.461207866668701,1.388109803199768,1.01103937625885,1.0,0.9192217588424684,0.47826087474823,1.0,1.8729023933410645,0.0,0.0,6.284731388092041,0.2818370163440704,0.0,0.778660237789154,0.0,0.0,3.0,17.0,1.0,2.0,0.0,0.1815899163484573,-5.626934051513672
FAYRSRFFPOPDNK-UHFFFAOYSA-N,FAYRSRFFPOPDNK,CCCc1cc(=O)[nH]c(SCc2ccccc2)n1,geom_drugs,True,batch6,-5.329301834106445,0.2836840152740478,2.4822700023651123,3.8439414501190186,2.3981852531433105,0.8616487383842468,1.0,0.94516521692276,0.7222222089767456,1.0,1.718927025794983,0.0,0.0,6.656043529510498,0.0969242304563522,0.0,0.4889125823974609,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.0996815338730812,-5.329301834106445
FBOUYBDGKBSUES-UHFFFAOYSA-N,FBOUYBDGKBSUES,O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,geom_drugs,True,batch6,-5.416810989379883,0.2638399302959442,3.0505270957946777,4.186435222625732,2.4277195930480957,1.2311397790908811,1.0,1.0,0.5555555820465088,0.0,2.222454786300659,0.0,0.0306917987763881,1.9820141792297363,0.0,0.0889447182416915,0.3505415618419647,0.0,0.0,10.0,29.0,4.0,2.0,0.0,0.1716557443141937,-5.416810989379883
FBPAXWNTVGOTLM-UHFFFAOYSA-N,FBPAXWNTVGOTLM,Cc1ccc(C(C)NC(=O)c2cc(C)oc2C)cc1,geom_drugs,True,batch6,-5.361485958099365,0.2651785016059875,3.650179386138916,4.6719441413879395,3.3631107807159424,0.9053763151168824,1.0,1.0,0.6315789222717285,1.0,1.9589213132858276,0.0,0.0,5.908700466156006,0.0237592626363039,0.0,0.4982073307037353,0.0,0.0,7.0,21.0,2.0,0.0,0.0,0.1964112073183059,-5.361485958099365
FBRFDVZYOQTQNH-UHFFFAOYSA-N,FBRFDVZYOQTQNH,O=C(NCCCn1ccnc1)c1c(F)cccc1F,geom_drugs,True,batch6,-6.621951580047607,0.3374228477478027,1.4425647258758545,2.8994836807250977,2.7970893383026123,0.8174337148666382,1.0,1.0,0.8947368264198303,0.0,2.132155179977417,0.0,0.0388398207724094,5.728032112121582,0.360258013010025,0.1919399499893188,1.0,0.0,0.0,3.0,20.0,4.0,1.0,0.0,0.1343552023172378,-6.621951580047607
FBTUTNLMLMBDCC-UHFFFAOYSA-N,FBTUTNLMLMBDCC,Cc1ccc(NC(=O)COC(=O)C2CC2)c(Br)c1,geom_drugs,True,batch6,-5.149116039276123,0.3037444651126861,0.7762242555618286,2.410102605819702,3.097153425216675,0.8537634611129761,1.0,1.0,0.8888888955116272,0.0,2.114778518676758,0.0,0.0131810326129198,4.754720687866211,0.2593801915645599,0.0482412762939929,1.0,0.0,0.0,2.0,18.0,4.0,1.0,0.0,0.1267931014299392,-5.149116039276123
FBUCJXISBOYXDM-UHFFFAOYSA-N,FBUCJXISBOYXDM,CC1=Nn2c(nnc2-c2n[nH]c3c2CCC3)SC1,geom_drugs,True,batch6,-5.375185012817383,0.3432803153991699,2.848423957824707,2.285428762435913,2.645447254180908,0.7852616310119629,1.0,0.7457547783851624,0.7222222089767456,0.0,2.172820806503296,0.0,0.0,4.109889030456543,0.744430661201477,0.0,0.4499475657939911,0.0,0.0,6.0,14.0,5.0,0.0,0.1631944477558136,0.1236142814159393,-5.375185012817383
FBVLUUMNQUGJMJ-ALCCZGGFSA-N,FBVLUUMNQUGJMJ,C/C(=C/C(=O)O)C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch6,-4.558769702911377,0.3327865600585937,3.4791884422302246,2.4133901596069336,1.13279926776886,0.7825663089752197,0.9333195090293884,0.845880389213562,0.6315789222717285,0.0,2.292494058609009,0.0,0.0091076651588082,2.3733363151550293,0.0362250097095966,0.0108044659718871,0.5206919312477112,1.0,0.4454118609428406,7.0,14.0,1.0,1.0,0.0266666673123836,0.571854293346405,-4.558769702911377
FBXJWKUKZNYWEE-UHFFFAOYSA-N,FBXJWKUKZNYWEE,N#Cc1c(N)c(C(=O)c2ccccc2)n2c1CCC2,geom_drugs,True,batch6,-6.089389801025391,0.3057314753532409,2.986067533493042,2.421478033065796,2.0278894901275635,0.8237705826759338,1.0,0.86733478307724,0.6842105388641357,1.0,1.7195303440093994,0.0,0.0,2.0948214530944824,0.505285918712616,0.0,0.672844409942627,0.0,0.0,5.0,14.0,3.0,2.0,0.1476249992847442,0.3097221553325653,-6.089389801025391
FBXPABHITRCZMK-UHFFFAOYSA-N,FBXPABHITRCZMK,Cn1c(=O)c(NC2CCCCC2)c2c3c(cccc31)C(=O)c1ccccc1-2,geom_drugs,True,batch6,-3.873685121536255,0.2501061558723449,5.113190174102783,3.6925008296966553,0.095987893640995,1.1825376749038696,1.0,0.949233889579773,0.4074074029922485,0.0,2.178001880645752,0.0,0.0,3.836651802062988,0.6240752935409546,0.0,0.7963162660598755,0.0,0.0,6.0,20.0,2.0,2.0,0.0,0.1629911810159683,-3.873685121536255
FBXZTVLHMLAKBJ-UHFFFAOYSA-N,FBXZTVLHMLAKBJ,OCC1N=C(c2ccccn2)OC1c1ccccc1,geom_drugs,True,batch6,-5.695071697235107,0.3002249002456665,2.7458019256591797,3.864915132522583,2.258864402770996,0.8324014544487,1.0,0.94516521692276,0.6842105388641357,1.0,1.742244005203247,0.0,0.0,3.249772310256958,0.4473156332969665,0.0,1.0,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.1529454886913299,-5.695071697235107
FCDRFVCGMLUYPG-ROUUACIJSA-O,FCDRFVCGMLUYPG,FC(F)(F)c1cc(CO[C@H]2CCC[NH2+][C@H]2c2ccccc2)cc(C(F)(F)F)c1,geom_drugs,True,batch6,-4.942492485046387,0.2702353000640869,5.336061954498291,4.183082580566406,-0.8757947087287903,1.2008029222488403,1.0,0.8714034557342529,0.3928571343421936,0.0,2.1916732788085938,0.0,0.0448214076459407,4.479685306549072,0.6874896883964539,0.0674970895051956,1.0,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.1465303599834442,-4.942492485046387
FCGGAAUHJYVYHQ-NBVRZTHBSA-N,FCGGAAUHJYVYHQ,Cc1cccc(C)c1NC(=S)N/N=C1\CC2CC=CC12,geom_drugs,True,batch6,-5.776693820953369,0.2607017457485199,1.5359646081924438,3.1040613651275635,2.7116549015045166,0.9629820585250854,1.0,1.0,0.8500000238418579,0.0,2.201308250427246,0.0,0.0,1.554552435874939,0.9064152240753174,0.0,1.0,0.0,0.0,9.0,24.0,3.0,1.0,0.0,0.3322337865829468,-5.776693820953369
FCGKUUOTWLWJHE-UHFFFAOYSA-N,FCGKUUOTWLWJHE,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,geom_drugs,True,batch6,-3.529793500900269,0.1411863416433334,5.380638122558594,5.848890781402588,1.313650131225586,0.8933046460151672,0.4464852511882782,0.2731721699237823,0.3333333432674408,0.0,2.3021700382232666,0.0,0.0,8.64326000213623,0.0703605934977531,0.0,0.3822167217731476,0.0,0.0,0.0,5.0,3.0,0.0,0.0421250015497207,0.1258132457733154,-3.529793500900269
FCIGZCIFYFVMOK-UHFFFAOYSA-N,FCIGZCIFYFVMOK,Cc1cccc(NC(=O)CC2CC(C)OC2=O)c1,geom_drugs,True,batch6,-5.40061092376709,0.3283833265304565,0.3296769857406616,1.7445018291473389,3.3447132110595703,0.8327454924583435,1.0,1.0,0.8888888955116272,0.0,2.3817336559295654,0.0,0.0408272109925746,3.700053215026855,0.3654503226280212,0.0434609167277812,0.9251231551170348,0.0,0.0,4.0,21.0,4.0,2.0,0.0,0.1834690421819687,-5.40061092376709
FCSNFSSOGQASAF-AATRIKPKSA-N,FCSNFSSOGQASAF,COC(=O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch6,-6.257457256317139,0.2902054488658905,4.103582382202148,3.72566819190979,0.2708843946456909,0.7908243536949158,0.8336142897605896,0.7721186280250549,0.5789473652839661,2.0,1.804633617401123,0.0,0.0283531881868839,3.3784735202789307,0.5833022594451904,0.0285798721015453,1.0,0.0,0.0,6.0,14.0,1.0,2.0,0.0,0.421120136976242,-6.257457256317139
FCWGTGZMXDQWGJ-NSIKDUERSA-N,FCWGTGZMXDQWGJ,O=C(N/N=C\c1cc(Br)cs1)c1ccncc1,geom_drugs,True,batch6,-4.54695987701416,0.3518123626708984,2.1361489295959473,3.386312484741211,2.3182973861694336,0.7743082642555237,1.0,0.7198113203048706,0.7647058963775635,0.0,2.5034782886505127,0.0,0.0,3.171957731246948,0.0,0.0,0.2176453024148941,0.0,0.0,4.0,12.0,4.0,0.0,0.0,0.1475683599710464,-4.54695987701416
FCXBCGRSNANRRG-UHFFFAOYSA-N,FCXBCGRSNANRRG,Cc1cccc2cc(C#N)c(N3CCC(O)CC3)nc12,geom_drugs,True,batch6,-6.6693949699401855,0.2770825922489166,2.4040162563323975,3.532360553741455,2.031115770339966,0.899957001209259,1.0,1.0,0.75,0.0,2.216641664505005,0.0,0.0,3.4549460411071777,0.3637155294418335,0.0,0.4150346517562866,0.0,0.0,11.0,21.0,4.0,2.0,0.0024999999441206,0.1226262897253036,-6.6693949699401855
FCXQLOZOVDMZHS-UHFFFAOYSA-N,FCXQLOZOVDMZHS,Cc1ccc2c(c1C)NC(=O)CC(c1ccccc1O)=N2,geom_drugs,True,batch6,-5.715341091156006,0.2551921904087066,3.873016357421875,4.950105667114258,2.236135721206665,0.9218637943267822,0.9369208812713624,0.7935730814933777,0.523809552192688,0.0,2.106503486633301,0.0,0.0021178980823606,6.938632011413574,0.0,0.1394789218902588,0.2676780223846435,0.0,0.0,4.0,14.0,2.0,2.0,0.0140833333134651,0.1275432109832763,-5.715341091156006
FCZIYQSFSFWGNW-UHFFFAOYSA-N,FCZIYQSFSFWGNW,Cc1cc(C(=O)NCCC(C)C)c2ccccc2n1,geom_drugs,True,batch6,-4.644735336303711,0.2621531784534454,3.4911179542541504,3.705841302871704,1.335155725479126,0.9146666526794434,1.0,1.0,0.5789473652839661,1.0,2.0955231189727783,0.0,0.0,3.793955802917481,0.2864709794521332,0.0,0.3408835232257843,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.1842312663793563,-4.644735336303711
FDMPSOUTXBWOIP-UHFFFAOYSA-N,FDMPSOUTXBWOIP,Cc1ccc(NC(=O)C2CCCNC2=O)nc1,geom_drugs,True,batch6,-6.018311023712158,0.3581909239292145,0.5091297626495361,1.584376573562622,3.3235957622528076,0.7662795782089233,1.0,0.9929835200309752,0.9411764740943908,0.0,2.1105406284332275,0.0,0.0,2.5994465351104736,0.0,0.0,0.493701308965683,0.0,0.0,2.0,18.0,5.0,2.0,0.1848333328962326,0.1936647891998291,-6.018311023712158
FDOCFKRPGQYBLD-UHFFFAOYSA-N,FDOCFKRPGQYBLD,Cc1nc2c(ccc3nc(NC(=O)C4CC4)sc32)s1,geom_drugs,True,batch6,-5.36533784866333,0.2849127948284149,0.6168882846832275,1.9317338466644287,3.0905017852783203,0.8411756157875061,1.0,0.8154478669166565,0.8421052694320679,2.0,1.8462557792663576,0.0,0.0,3.065297365188598,0.6464490294456482,0.0,0.7016358375549316,1.0,0.3905568420886993,5.0,13.0,4.0,1.0,0.0,0.1249923557043075,-5.36533784866333
FDURVZJKOGBLLJ-UHFFFAOYSA-N,FDURVZJKOGBLLJ,OCC1CCCCN1C(=S)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-6.251935005187988,0.2625996470451355,1.3919137716293335,2.698795795440674,2.7574269771575928,0.952716827392578,1.0,1.0,0.7894737124443054,0.0,2.179262638092041,0.0,0.0,4.19486141204834,0.7798488140106201,0.0,1.0,0.0,0.0,6.0,20.0,2.0,3.0,0.0,0.3552528917789459,-6.251935005187988
FEBNVVLYNYNCCP-UHFFFAOYSA-N,FEBNVVLYNYNCCP,O=C(NC(c1ccccc1)c1ccccc1)C1CCCO1,geom_drugs,True,batch6,-5.215037822723389,0.208490788936615,4.447134017944336,4.530056476593018,1.194079041481018,0.96599280834198,0.8331938982009888,0.7457547783851624,0.4285714328289032,1.0,1.9407174587249756,0.0,0.0,5.847633361816406,0.3170680105686188,0.0,0.3167222440242767,0.0,0.0,3.0,14.0,1.0,1.0,0.0,0.159208282828331,-5.215037822723389
FEHCPEOQHAUSNA-UHFFFAOYSA-N,FEHCPEOQHAUSNA,CN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,geom_drugs,True,batch6,-6.60057258605957,0.31436488032341,1.620358109474182,1.8254142999649048,3.0544440746307373,0.9778924584388732,1.0,1.0,0.7142857313156128,0.0,2.2324039936065674,0.0,0.1244280189275741,3.8840792179107666,0.533608078956604,0.1398707181215286,1.0,0.0,0.0,4.0,26.0,3.0,2.0,0.0,0.1713969260454177,-6.60057258605957
FEILJKJZVYRZQM-UHFFFAOYSA-N,FEILJKJZVYRZQM,O=C(NCCSCc1ccc(Cl)cc1)c1cccs1,geom_drugs,True,batch6,-4.957953929901123,0.2653606832027435,0.380907654762268,1.776166558265686,3.402367353439331,0.9398422837257384,1.0,1.0,0.7894737124443054,0.0,2.3407201766967773,0.0,0.0,3.77789568901062,0.0,0.0,0.583795428276062,0.0,0.0,10.0,21.0,2.0,1.0,0.0,0.1649566739797592,-4.957953929901123
FEKNJFQDQIKUJA-UHFFFAOYSA-N,FEKNJFQDQIKUJA,N=C1c2ccccc2CN1NC(=O)c1ccccc1,geom_drugs,True,batch6,-6.1921586990356445,0.3574989140033722,1.0453150272369385,2.597888708114624,2.602255344390869,0.8204444646835327,1.0,1.0,0.8947368264198303,0.0,2.2079780101776123,0.0,0.0879408717155456,2.9795968532562256,0.2363762259483337,0.1780307441949844,1.0,0.0,0.0,4.0,18.0,4.0,0.0,0.0,0.1431016772985458,-6.1921586990356445
FEKPSMXAABZRQF-UHFFFAOYSA-N,FEKPSMXAABZRQF,CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1,geom_drugs,True,batch6,-5.643423080444336,0.3061330616474151,2.9448180198669434,3.9625861644744873,2.4939770698547363,1.2289605140686035,1.0,1.0,0.5769230723381042,0.0,2.193751573562622,0.0,0.1246725469827652,3.5608274936676025,0.50909024477005,0.1287972927093505,0.4702684879302978,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.20285464823246,-5.643423080444336
FELGMEQIXOGIFQ-ZDUSSCGKSA-N,FELGMEQIXOGIFQ,Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O,geom_drugs,True,batch6,-5.0822248458862305,0.3302905857563019,3.577402114868164,4.839667320251465,2.3226394653320312,0.9855770468711852,1.0,1.0,0.6363636255264282,0.0,2.1988370418548584,0.0,0.1620926707983017,2.4692091941833496,0.4753575921058655,0.1852455139160156,0.4791057407855987,0.0,0.0,9.0,22.0,3.0,0.0,0.0,0.5118292570114136,-5.0822248458862305
FEZDGFGQUNISGF-BQYQJAHWSA-N,FEZDGFGQUNISGF,COc1cccc(NC(=O)/C=C/c2ccco2)c1,geom_drugs,True,batch6,-5.24469518661499,0.3187916576862335,3.663313150405884,3.795743703842163,1.7027814388275146,0.7948100566864014,0.9709548354148864,0.7716982960700989,0.6111111044883728,1.0,1.959812045097351,0.0,0.0,4.764257907867432,0.2774920761585235,0.0,0.5239666104316711,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1535750776529312,-5.24469518661499
FFAHNLQVYCMJRE-UHFFFAOYSA-N,FFAHNLQVYCMJRE,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,geom_drugs,True,batch6,-5.895724296569824,0.2502670288085937,3.716191053390503,4.358641147613525,1.7012791633605957,1.1457490921020508,1.0,0.9970521926879884,0.5199999809265137,0.0,2.192096471786499,0.0,0.0,3.431650161743164,0.2536311447620392,0.0,0.0488934889435768,1.0,0.5835505723953247,8.0,20.0,3.0,3.0,0.0,0.290990263223648,-5.895724296569824
FFCHEXBPUQVCND-UHFFFAOYSA-N,FFCHEXBPUQVCND,Cc1ccc(NS(=O)(=O)N2CCOCC2)cc1,geom_drugs,True,batch6,-5.134811878204346,0.3329418897628784,0.663215160369873,1.2474819421768188,2.8477108478546143,0.8064516186714172,1.0,0.9711086750030518,0.9411764740943908,0.0,2.253014326095581,0.0,0.0119418445974588,2.2854700088500977,0.0,0.0294380206614732,0.7550605535507202,0.0,0.0,4.0,19.0,5.0,1.0,0.0,0.1386770904064178,-5.134811878204346
FFGQFFOQMBPCIC-UHFFFAOYSA-N,FFGQFFOQMBPCIC,S=C(Nc1ccc(Br)cc1Cl)N1CCC2(CC1)OCCO2,geom_drugs,True,batch6,-5.883338928222656,0.2436221539974212,3.3774044513702393,4.136341094970703,2.0986874103546143,1.0248602628707886,1.0,0.9014156460762024,0.6190476417541504,1.0,1.981200575828552,0.0,0.0,4.200969696044922,0.3407418429851532,0.0,0.586205244064331,0.0,0.0,5.0,19.0,4.0,4.0,0.0,0.151227593421936,-5.883338928222656
FFOURFHWMCAOSB-UHFFFAOYSA-O,FFOURFHWMCAOSB,FC(F)(F)c1ccccc1C[NH2+]CCc1c[nH]c2ccccc12,geom_drugs,True,batch6,-6.6500091552734375,0.259586900472641,2.912306070327759,2.0246365070343018,2.486182689666748,1.0058494806289673,1.0,1.0,0.6086956262588501,1.0,2.035517692565918,0.0,0.0320933014154434,1.297727346420288,0.7444363236427307,0.0793055146932601,1.0,1.0,0.2938045561313629,9.0,20.0,1.0,2.0,0.0,0.2513883411884308,-6.6500091552734375
FFRGYUHOYHQMTA-UHFFFAOYSA-N,FFRGYUHOYHQMTA,c1ccc(CN=C2NN=C(c3ccccc3)CS2)cc1,geom_drugs,True,batch6,-5.236942768096924,0.3167164325714111,2.930270195007324,3.3114209175109863,1.3258532285690308,0.9150394201278688,1.0,0.9711086750030518,0.699999988079071,0.0,2.158019781112671,0.0,0.0992855653166771,4.010710716247559,0.366558164358139,0.1170163005590438,1.0,0.0,0.0,5.0,19.0,3.0,0.0,0.0,0.0707445591688156,-5.236942768096924
FFSCCFSRJCDSER-UHFFFAOYSA-N,FFSCCFSRJCDSER,COc1ccc(C2(O)C(=O)Nc3ccc(C)cc32)cc1,geom_drugs,True,batch6,-6.109817028045654,0.2632381916046142,4.27388334274292,5.328680515289307,2.431707859039306,0.8777061104774475,0.9888078570365906,0.8195165395736694,0.550000011920929,2.0,1.8717668056488037,0.0,0.0,4.741106033325195,0.4342759847640991,0.0,0.7482686042785645,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.2071219980716705,-6.109817028045654
FFUORYKWLCQODB-UHFFFAOYSA-O,FFUORYKWLCQODB,O=C(NCCC[NH+]1CCOCC1)c1ccccc1,geom_drugs,True,batch6,-5.536291599273682,0.2859683632850647,1.482743740081787,3.0824928283691406,2.7181591987609863,0.8749247193336487,1.0,1.0,0.7777777910232544,1.0,2.0629918575286865,0.0,0.0192888434976339,5.39461612701416,0.1602073758840561,0.1286067068576812,1.0,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1478671580553054,-5.536291599273682
FFYCJYXISQRSOH-FOWTUZBSSA-N,FFYCJYXISQRSOH,CC1CC2=C(NC(=S)NC2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1,geom_drugs,True,batch6,-5.280766010284424,0.1826842725276947,6.215198993682861,4.92374324798584,-0.1318472474813461,1.2019211053848269,0.7704821825027466,0.7704821825027466,0.3333333432674408,1.0,1.8390446901321411,0.0,0.0,5.554625988006592,0.4363444149494171,0.0,0.3924269378185272,0.0,0.0,2.0,14.0,0.0,1.0,0.0,0.1508960425853729,-5.280766010284424
FGGHQJHLQVTLIX-UHFFFAOYSA-N,FGGHQJHLQVTLIX,c1ccc(-n2nnnc2NC2CCCCC2)cc1,geom_drugs,True,batch6,-5.124034881591797,0.314482182264328,2.972466945648194,2.1326849460601807,2.536391019821167,0.8256917595863342,1.0,0.8017104268074036,0.6666666865348816,0.0,2.379084825515747,0.0,0.0,1.9787805080413816,0.6837599873542786,0.0,1.0,0.0,0.0,8.0,18.0,5.0,1.0,0.0,0.1721461713314056,-5.124034881591797
FGHCTPHRJBXBLK-UHFFFAOYSA-N,FGHCTPHRJBXBLK,COc1ccc(C(=O)NCC2CCCO2)cc1,geom_drugs,True,batch6,-5.635591983795166,0.3315948247909546,1.0701594352722168,1.1913731098175049,2.89937686920166,0.8008602261543274,1.0,1.0,0.8823529481887817,0.0,2.31121826171875,0.0,0.0,2.6048662662506104,0.0,0.0,0.7799644470214844,0.0,0.0,8.0,25.0,3.0,3.0,0.0,0.1945320665836334,-5.635591983795166
FGIPKQMWOUMGRH-UHFFFAOYSA-N,FGIPKQMWOUMGRH,CCCCN1C(=O)C(O)(c2ccccc2)c2cc(Br)ccc21,geom_drugs,True,batch6,-4.2375383377075195,0.1911464035511016,4.803884983062744,5.229404449462891,1.4316582679748535,1.0386523008346558,0.7934660911560059,0.676061749458313,0.3636363744735718,1.0,1.7565356492996216,0.0,0.0,4.524784564971924,0.2345806807279586,0.0,0.7105867266654968,0.0,0.0,7.0,15.0,2.0,2.0,0.0,0.1195451691746711,-4.2375383377075195
FGKZNGBUNZVXKY-UHFFFAOYSA-N,FGKZNGBUNZVXKY,O=C1CN(S(=O)(=O)c2cc(Cl)ccc2Cl)CCN1,geom_drugs,True,batch6,-6.124141216278076,0.3103319704532623,0.189028799533844,1.9103264808654783,3.2642180919647217,0.8322293758392334,1.0,1.0,0.8888888955116272,0.0,2.2829763889312744,0.0,0.0,2.856269121170044,0.0,0.0,0.5012819170951843,0.0,0.0,6.0,18.0,4.0,1.0,0.0864000022411346,0.2992303967475891,-6.124141216278076
FGNUUGTXSUYAAW-UHFFFAOYSA-N,FGNUUGTXSUYAAW,O=C(NC(=S)NCc1ccco1)c1ccccc1,geom_drugs,True,batch6,-4.1181769371032715,0.325097382068634,0.3242660164833069,1.8475456237792969,3.277493953704834,0.8099498152732849,1.0,0.8413913249969482,0.8333333134651184,0.0,2.3629941940307617,0.0,0.0,1.9339704513549805,0.3885057866573334,0.0,1.0,0.0,0.0,2.0,14.0,4.0,2.0,0.0,0.1905744075775146,-4.1181769371032715
FGPJTMCJNPRZGF-UHFFFAOYSA-N,FGPJTMCJNPRZGF,O=C(C=Cc1ccc(O)cc1)c1ccccc1O,geom_drugs,True,batch6,-5.534684181213379,0.3253884017467499,3.220982313156128,4.16951847076416,3.000432252883911,0.7816487550735474,0.9572774171829224,0.8195165395736694,0.6111111044883728,1.0,1.8884392976760864,0.0,0.0,6.923090934753418,0.2165037989616394,0.0,0.4971160590648651,1.0,0.3388227224349975,4.0,15.0,2.0,1.0,0.0,0.1473750174045562,-5.534684181213379
FHNFBQWBRSFWML-UHFFFAOYSA-N,FHNFBQWBRSFWML,CCCNC(=O)c1nn2cc(Br)cnc2c1Cl,geom_drugs,True,batch6,-5.772912502288818,0.3358821272850036,0.6802135705947876,2.180396795272827,3.230966329574585,0.7950394153594971,1.0,0.9070757627487184,0.8823529481887817,0.0,2.3658254146575928,0.0,0.0,0.9723475575447084,0.8290367126464844,0.0,1.0,1.0,0.5067151188850403,5.0,15.0,5.0,1.0,0.0,0.136965274810791,-5.772912502288818
FHSZEVFCGVVCRD-UHFFFAOYSA-N,FHSZEVFCGVVCRD,CC(C)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2,geom_drugs,True,batch6,-5.390203952789307,0.2436357587575912,3.7573070526123047,4.546707630157471,1.7301682233810425,0.9306093454360962,0.944039225578308,0.6460495591163635,0.550000011920929,1.0,1.7215303182601929,0.0,0.0,5.021207809448242,0.3931852281093597,0.0,0.7451303005218506,0.0,0.0,3.0,12.0,3.0,1.0,0.0,0.1509480625391006,-5.390203952789307
FHXBMXJMKMWVRG-SLHNCBLASA-N,FHXBMXJMKMWVRG,CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,geom_drugs,True,batch6,-5.213752746582031,0.2408497631549835,3.0966720581054688,4.016439914703369,2.0335404872894287,1.0965734720230105,1.0,1.0,0.6521739363670349,1.0,2.070101261138916,0.0,3.470330557320267e-05,8.542218208312988,0.3097727298736572,0.0435496941208839,0.5141102075576782,1.0,0.9997799396514891,13.0,32.0,1.0,1.0,0.0,0.2188387960195541,-5.213752746582031
FIBQKRARHNIBAP-UHFFFAOYSA-N,FIBQKRARHNIBAP,CC(C)C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,geom_drugs,True,batch6,-5.049159526824951,0.1991729438304901,4.9856390953063965,5.1640706062316895,1.1681362390518188,1.0806595087051392,0.8319777846336365,0.7445386648178101,0.4000000059604645,1.0,2.034694194793701,0.0,0.0,5.341836929321289,0.3620611131191253,0.0,0.7514894008636475,0.0,0.0,4.0,13.0,1.0,2.0,0.0,0.175241932272911,-5.049159526824951
FIEOVIRMGLLWCZ-UHFFFAOYSA-N,FIEOVIRMGLLWCZ,Cc1ccc(C)c(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1,geom_drugs,True,batch6,-4.931030750274658,0.252167284488678,3.454404592514038,4.231470584869385,1.7270549535751345,1.051240086555481,1.0,0.9970521926879884,0.5454545617103577,0.0,2.2029333114624023,0.0,0.0,3.993348836898804,0.3954268097877502,0.0,0.3884129226207733,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1783907264471054,-4.931030750274658
FIMZBUXFQJJCLW-UHFFFAOYSA-N,FIMZBUXFQJJCLW,Fc1ccccc1N1CCN(CC2CC3C=CC2C3)CC1,geom_drugs,True,batch6,-6.8680524826049805,0.3130061328411102,2.1342997550964355,3.3143956661224365,2.849971055984497,0.9948100447654724,1.0,1.0,0.6666666865348816,0.0,2.3633742332458496,0.0,0.1260990351438522,3.3044328689575195,0.5986236929893494,0.1264433115720749,1.0,0.0,0.0,6.0,26.0,2.0,2.0,0.0,0.1459326744079589,-6.8680524826049805
FIPAAZKBGLEFFX-RIYZIHGNSA-N,FIPAAZKBGLEFFX,NC(=S)N/N=C/c1ccc(-c2ccccc2)o1,geom_drugs,True,batch6,-5.826857089996338,0.3483055531978607,0.6815852522850037,1.8968199491500857,3.0067083835601807,0.7661362290382385,1.0,0.86733478307724,0.8235294222831726,1.0,1.938103199005127,0.0,0.0,2.98626446723938,0.8614224195480347,0.0,0.7231361865997314,0.0,0.0,2.0,15.0,4.0,2.0,0.0591666661202907,0.1863852739334106,-5.826857089996338
FISPPCSHWOOUOA-UHFFFAOYSA-N,FISPPCSHWOOUOA,N=c1cc(C2(O)CCCCC2)n2c(nc3ccccc32)s1,geom_drugs,True,batch6,-5.407349586486816,0.1960838586091995,4.621688365936279,5.121372222900391,1.5607370138168335,0.9467813372612,0.7690408825874329,0.6460495591163635,0.4285714328289032,1.0,1.7512117624282837,0.0,1.376491582050221e-05,9.133707046508787,0.0,0.1830454468727111,0.840996265411377,0.0,0.0,1.0,12.0,2.0,1.0,0.0115000000223517,0.2478051632642746,-5.407349586486816
FIYDYQRRSQAZFG-UHFFFAOYSA-N,FIYDYQRRSQAZFG,Cc1ccccc1NC(=O)C(C)SCc1ccccc1,geom_drugs,True,batch6,-5.357977867126465,0.2585512399673462,3.416963815689087,4.701271057128906,2.7168664932250977,0.9766308069229126,1.0,0.8714034557342529,0.6000000238418579,0.0,2.2214982509613037,0.0,0.0,3.5945262908935547,0.0,0.0,0.7202644348144531,0.0,0.0,3.0,17.0,2.0,0.0,0.0,0.1860830038785934,-5.357977867126465
FIYIEYYUYNHKNF-YVMONPNESA-N,FIYIEYYUYNHKNF,O=C(/C=C1\SC(=O)NC1=O)Nc1ccc(F)cc1,geom_drugs,True,batch6,-5.234081745147705,0.299856960773468,4.6102294921875,4.039115905761719,0.0461747758090496,0.736774206161499,0.7115331888198853,0.39475217461586,0.5555555820465088,1.0,1.937484622001648,0.0,0.0,4.34656286239624,0.465505450963974,0.0,0.8552394509315491,0.0,0.0,2.0,6.0,4.0,4.0,0.2036000043153762,0.1576376855373382,-5.234081745147705
FJBXOQUCCBQUIY-UHFFFAOYSA-N,FJBXOQUCCBQUIY,COc1ccc(NC(=S)Nc2cccc(C)n2)cc1,geom_drugs,True,batch6,-4.740294456481934,0.2845658957958221,3.22710919380188,3.626799106597901,1.3249096870422363,0.8810609579086304,1.0,0.7716982960700989,0.6315789222717285,0.0,2.1833596229553223,0.0,0.0,3.758929967880249,0.4734832942485809,0.0,0.8422573804855347,0.0,0.0,5.0,15.0,3.0,3.0,0.0,0.2946966290473938,-4.740294456481934
FJFUVQACQAPOBV-UHFFFAOYSA-N,FJFUVQACQAPOBV,CC1CN(C(=S)Nc2ccc(SC(F)F)cc2)CC(C)O1,geom_drugs,True,batch6,-4.9550275802612305,0.2547044456005096,2.504304885864258,3.27252459526062,3.205841064453125,1.0107814073562622,1.0,0.8470965027809143,0.6190476417541504,0.0,2.238766670227051,0.0,0.0,2.7886693477630615,0.812802791595459,0.0,1.0,0.0,0.0,6.0,16.0,1.0,1.0,0.0,0.1722623854875564,-4.9550275802612305
FJGGQZQKALQUTM-UHFFFAOYSA-N,FJGGQZQKALQUTM,FC(F)(F)c1ccc(NC(=S)NC2CCCCC2)cc1,geom_drugs,True,batch6,-4.226463794708252,0.2631245851516723,0.7425339221954346,1.9348373413085935,3.40175199508667,0.9267383217811584,1.0,0.9439491033554076,0.699999988079071,1.0,1.8883512020111084,0.0,0.0099405171349644,3.9156877994537354,0.5864251255989075,0.0112985149025917,0.179455891251564,0.0,0.0,1.0,17.0,2.0,2.0,0.0,0.2166142165660858,-4.226463794708252
FJQCASYODYFNMN-UHFFFAOYSA-N,FJQCASYODYFNMN,Cc1ccc(CNc2cc(C(=O)O)ccc2Cl)s1,geom_drugs,True,batch6,-5.546229362487793,0.3050141334533691,1.8571196794509888,3.381779670715332,2.544041872024536,0.8410035967826843,1.0,1.0,0.8333333134651184,0.0,2.385845184326172,0.0,0.0,2.671591520309448,0.6961970925331116,0.0,1.0,0.0,0.0,6.0,22.0,1.0,1.0,0.0,0.3888248205184936,-5.546229362487793
FKBHMIPYYQILMV-UHFFFAOYSA-N,FKBHMIPYYQILMV,CCSC1=C(C#N)C(c2ccc(F)cc2)CC(=O)N1,geom_drugs,True,batch6,-5.683217525482178,0.2839028835296631,3.72777795791626,4.806605339050293,2.265432834625244,0.8612186312675476,1.0,0.7716982960700989,0.5789473652839661,1.0,1.9934470653533936,0.0,0.0,4.290853500366211,0.5251708626747131,0.0,0.7801321148872375,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.4065757691860199,-5.683217525482178
FKEBRCPVZPTAMC-UHFFFAOYSA-N,FKEBRCPVZPTAMC,Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)c(Cl)c1,geom_drugs,True,batch6,-6.7803521156311035,0.2789068520069122,1.0002835988998413,1.653660774230957,3.200697660446167,0.9045448303222656,1.0,1.0,0.7894737124443054,0.0,2.2033486366271973,0.0,0.0076510310173034,6.633633613586426,0.2667513787746429,0.1458093971014022,0.170900210738182,1.0,0.8656117916107178,4.0,21.0,2.0,0.0,0.0,0.1418370008468628,-6.7803521156311035
FKGHBYYXLSKYJN-UHFFFAOYSA-O,FKGHBYYXLSKYJN,COc1ccc(Cl)cc1NC(=O)C[NH+]1CCCC1,geom_drugs,True,batch6,-5.758293628692627,0.3092592656612396,0.472602903842926,2.1189727783203125,3.2562074661254883,0.8738351464271545,1.0,1.0,0.9444444179534912,0.0,2.3454723358154297,0.0,0.047715812921524,4.091977119445801,0.2099487036466598,0.1164329871535301,1.0,0.0,0.0,6.0,25.0,4.0,2.0,0.0,0.1848529726266861,-5.758293628692627
FKPXPIKZDFLVLQ-UHFFFAOYSA-N,FKPXPIKZDFLVLQ,CSc1nsc(NC(=O)Cc2ccccc2)n1,geom_drugs,True,batch6,-5.119373798370361,0.3357754051685333,1.955433011054993,3.406724691390991,2.6794371604919434,0.7951828241348267,1.0,0.8454599976539612,0.7647058963775635,0.0,2.3057761192321777,0.0,0.0,3.540485382080078,0.0,0.0,0.7108142971992493,0.0,0.0,6.0,16.0,3.0,1.0,0.0,0.1685941666364669,-5.119373798370361
FKQPTXAELUYBLD-UHFFFAOYSA-O,FKQPTXAELUYBLD,C[NH+](C)CCN(C(=O)c1ccccc1Cl)c1nc2c(Cl)cccc2s1,geom_drugs,True,batch6,-5.149992942810059,0.2668783366680145,4.27284574508667,4.845208644866943,1.5755987167358398,1.1766881942749023,0.8922723531723022,0.6817218661308289,0.4399999976158142,1.0,1.7887799739837646,0.0,0.1193040609359741,3.848095178604126,0.8229377269744873,0.1325131952762603,1.0,0.0,0.0,8.0,10.0,2.0,1.0,0.0,0.1691392511129379,-5.149992942810059
FKQUBDGJRRSPQN-UHFFFAOYSA-N,FKQUBDGJRRSPQN,COC(C(=O)Nc1ccc(F)c(F)c1)c1ccccc1,geom_drugs,True,batch6,-5.892189025878906,0.2631468176841736,3.484184980392456,3.8193414211273193,1.281910419464111,0.8590967655181885,0.9126139283180236,0.7692660689353943,0.6000000238418579,1.0,1.9955177307128904,0.0,0.0,4.167757034301758,0.4295375645160675,0.0,0.3647345006465912,0.0,0.0,6.0,13.0,2.0,2.0,0.0,0.142860397696495,-5.892189025878906
FKRJHDXJYTXCDV-UHFFFAOYSA-N,FKRJHDXJYTXCDV,CN1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,geom_drugs,True,batch6,-6.221764087677002,0.2832502722740173,1.4256166219711304,2.5406970977783203,3.018399715423584,0.8898064494132996,1.0,1.0,0.8333333134651184,0.0,2.1999008655548096,0.0,0.0051427129656076,6.445666313171387,0.2723672688007355,0.1432105004787445,0.177861675620079,0.0,0.0,4.0,22.0,3.0,0.0,0.0,0.173006072640419,-6.221764087677002
FKUIAHYXUCWPFZ-UHFFFAOYSA-N,FKUIAHYXUCWPFZ,Cc1cc(NC(=O)CSc2ccc(Cl)cc2)no1,geom_drugs,True,batch6,-4.401250839233398,0.3026885986328125,2.8901431560516357,3.900728702545166,3.0859484672546387,0.8334623575210571,0.9724861979484558,0.6241747736930847,0.6111111044883728,0.0,2.2434473037719727,0.0,0.0,3.348587989807129,0.4476582407951355,0.0,1.0,0.0,0.0,3.0,12.0,4.0,2.0,0.0,0.144416332244873,-4.401250839233398
FLMFZENQMHQMJO-UHFFFAOYSA-N,FLMFZENQMHQMJO,O=C(NCC1COc2ccccc2O1)c1ccccc1,geom_drugs,True,batch6,-6.031973361968994,0.2874453663825989,1.1322119235992432,2.758108139038086,2.799024820327759,0.8745806217193604,1.0,1.0,0.8500000238418579,0.0,2.348090410232544,0.0,0.0,3.531524896621704,0.421181321144104,0.0,0.1592325866222381,0.0,0.0,3.0,22.0,4.0,3.0,0.0,0.179560586810112,-6.031973361968994
FLPPWYGIQJCSCT-UHFFFAOYSA-N,FLPPWYGIQJCSCT,CSc1ccccc1NC(=O)Cc1ccc(Br)cc1,geom_drugs,True,batch6,-6.159263610839844,0.268721342086792,1.0606200695037842,2.5547728538513184,3.132312059402466,0.9264802932739258,1.0,1.0,0.8421052694320679,0.0,2.1622931957244873,0.0,0.0,2.187807559967041,0.1699150055646896,0.0,0.7188467979431152,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.1640633046627044,-6.159263610839844
FMBUUIYPZIAMCB-UHFFFAOYSA-N,FMBUUIYPZIAMCB,CC(C)(C)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,geom_drugs,True,batch6,-5.45880126953125,0.2682662010192871,2.722416877746582,3.774876594543457,2.090780019760132,0.9281720519065856,1.0,1.0,0.699999988079071,0.0,2.3656527996063232,0.0,0.0,1.163723349571228,0.7966791987419128,0.0,1.0,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.1216551810503006,-5.45880126953125
FMBYXNZAJIVYRV-JXAWBTAJSA-N,FMBYXNZAJIVYRV,N#Cc1cccc2c1-c1ccccc1/C2=N/NC(N)=S,geom_drugs,True,batch6,-4.055938720703125,0.1855378895998001,5.5283732414245605,5.472325801849365,0.5807875990867615,0.8530179262161255,0.5492870211601257,0.1994104385375976,0.3000000119209289,0.0,2.420668840408325,0.0,0.0,3.681340456008911,0.4471437633037567,0.0,0.5660561919212341,0.0,0.0,1.0,4.0,3.0,1.0,0.1774999946355819,0.1171659901738166,-4.055938720703125
FMEMQXHYERKXEB-UHFFFAOYSA-N,FMEMQXHYERKXEB,C#CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,geom_drugs,True,batch6,-5.035146713256836,0.26303830742836,4.119379043579102,3.5944364070892334,2.8063719272613525,0.8271254301071167,0.8183904886245728,0.520400881767273,0.5,1.0,1.9489030838012695,0.0,0.0108490278944373,5.174289226531982,0.4155423045158386,0.0287469048053026,0.2783829569816589,0.0,0.0,1.0,9.0,3.0,0.0,0.0,0.1419268995523452,-5.035146713256836
FMHMAAASZKXNIL-ZROIWOOFSA-N,FMHMAAASZKXNIL,O=C(Cc1cccs1)N/N=C\c1ccc(O)cc1,geom_drugs,True,batch6,-6.118841648101807,0.3119953870773315,1.232218861579895,1.566505789756775,3.0039570331573486,0.8144229650497437,1.0,0.9192217588424684,0.8333333134651184,1.0,1.8425962924957275,0.0,0.0,5.872223377227783,0.0,0.0,0.8605169653892517,0.0,0.0,5.0,17.0,4.0,0.0,0.0281666666269302,0.4830120503902435,-6.118841648101807
FMPQCKISLAKUSP-UHFFFAOYSA-N,FMPQCKISLAKUSP,Cc1ccc(N2C(=S)NC3c4cc(Cl)ccc4OC2(C)C3C(=O)N(C)C)cc1,geom_drugs,True,batch6,-4.114795207977295,0.2058249861001968,4.982161045074463,5.0224928855896,0.7590336203575134,1.2894337177276611,0.8632792830467224,0.8073705434799194,0.3571428656578064,1.0,1.9604636430740356,0.0,0.0,7.7187275886535645,0.0,0.0,0.2539290487766266,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.5632444620132446,-4.114795207977295
FMZACKCZWWDKRI-UHFFFAOYSA-N,FMZACKCZWWDKRI,CC(=O)c1c(C)n(CC2CCCO2)c2ccc(O)cc12,geom_drugs,True,batch6,-4.122758865356445,0.2116555720567703,4.8080267906188965,3.9326589107513423,1.0772473812103271,0.9191684722900392,0.7634539604187012,0.6201061010360718,0.449999988079071,0.0,2.1271257400512695,0.0,0.0,2.1180713176727295,0.0894339606165885,0.0,0.9690899848937988,0.0,0.0,3.0,11.0,2.0,2.0,0.0,0.156084269285202,-4.122758865356445
FMZBBVHDLZXBKP-UHFFFAOYSA-N,FMZBBVHDLZXBKP,Cc1cc(N2CCCCC2C)nc(-c2ccccc2O)n1,geom_drugs,True,batch6,-4.946732044219971,0.2554141283035278,3.61441969871521,4.249517917633057,1.477298617362976,0.9745089411735536,0.92465478181839,0.7198113203048706,0.523809552192688,0.0,2.11063289642334,0.0,0.0342019535601139,4.113967418670654,0.0,0.0842900648713111,0.1910480707883834,0.0,0.0,4.0,13.0,3.0,2.0,0.0,0.1242297813296318,-4.946732044219971
FNYYNYOLGITIGP-UHFFFAOYSA-N,FNYYNYOLGITIGP,O=C(c1ccccc1F)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,-6.655756950378418,0.2641876935958862,1.9208868741989136,3.440363645553589,2.5388846397399902,0.920802891254425,1.0,1.0,0.761904776096344,1.0,1.8270756006240845,0.0,0.0086073381826281,6.055005073547363,0.1056972965598106,0.1320955902338028,0.5467774868011475,0.0,0.0,5.0,25.0,3.0,1.0,0.0,0.1468003988265991,-6.655756950378418
FOBPLSPGRKNIKB-UHFFFAOYSA-N,FOBPLSPGRKNIKB,Cc1ccc(NC(=O)N2CCCC(c3ccccc3)C2)cc1,geom_drugs,True,batch6,-5.437770366668701,0.264763593673706,1.4990153312683103,1.078336238861084,2.1085469722747803,1.033405065536499,1.0,1.0,0.6818181872367859,0.0,2.284297227859497,0.0,0.0259692352265119,1.7882729768753052,0.317695677280426,0.0427408851683139,1.0,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.2433497160673141,-5.437770366668701
FOCNALWTYGTNKD-UHFFFAOYSA-N,FOCNALWTYGTNKD,O=C1OCC2=C1C(c1ccc(F)cc1)c1cc3c(cc1N2)OCCO3,geom_drugs,True,batch6,-6.209855556488037,0.2450995594263076,3.9756367206573486,4.596285343170166,1.804172158241272,1.0074552297592163,1.0,0.9192217588424684,0.5199999809265137,1.0,1.7998483180999756,0.0,0.0002262154303025,7.517352104187012,0.138966292142868,0.0477873980998992,0.321955531835556,0.0,0.0,5.0,17.0,3.0,3.0,0.0,0.1512186676263809,-6.209855556488037
FOEXGSDATTUMME-UHFFFAOYSA-N,FOEXGSDATTUMME,COc1ccc(-c2nc3c4ccccc4ccn3c2CN2CCCCC2)cc1,geom_drugs,True,batch6,-5.927130699157715,0.2536149621009826,3.6936540603637695,4.6722235679626465,2.1121914386749268,1.262222170829773,1.0,1.0,0.5,0.0,2.1028945446014404,0.0,0.0080071911215782,6.003703594207764,0.0724635198712349,0.1142827272415161,0.8699277639389038,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.3281508088111877,-5.927130699157715
FOGHINOQQGKSDD-UHFFFAOYSA-N,FOGHINOQQGKSDD,Cc1ccc(OCCN2CCOCC2)cc1C,geom_drugs,True,batch6,-4.741503715515137,0.3390714526176452,1.3455969095230105,0.9151967167854308,2.5840587615966797,0.8506379723548889,1.0,1.0,0.8235294222831726,0.0,2.2728073596954346,0.0,0.0878971964120864,2.0770719051361084,0.9101762771606444,0.1204710900783538,1.0,1.0,0.3694900572299957,10.0,27.0,2.0,3.0,0.0,0.1670520007610321,-4.741503715515137
FOHKYBGQFPYEOE-UHFFFAOYSA-N,FOHKYBGQFPYEOE,CCOC(=O)C1=C(C)NC(=O)NC1c1cccs1,geom_drugs,True,batch6,-4.136443614959717,0.228698655962944,4.372762203216553,3.6449687480926514,1.430127501487732,0.8231111168861389,0.6339035630226135,0.5463443398475647,0.3888888955116272,1.0,1.988107204437256,0.0,0.0312431044876575,4.376944541931152,0.6312772631645203,0.0441723130643367,0.3152154386043548,0.0,0.0,4.0,8.0,0.0,2.0,0.0,0.1272132843732834,-4.136443614959717
FPKADIYIRHKMRZ-UHFFFAOYSA-N,FPKADIYIRHKMRZ,CCOc1ccc(CC2CC(=O)NC2=O)cc1,geom_drugs,True,batch6,-6.482959747314453,0.350029855966568,0.3284101188182831,2.0085742473602295,3.1083388328552246,0.7765734791755676,1.0,1.0,0.8235294222831726,0.0,2.201874256134033,0.0,0.0,3.6977057456970215,0.3281370997428894,0.0,0.8028896450996399,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1901646256446838,-6.482959747314453
FPWLYZKKRYECPM-UHFFFAOYSA-N,FPWLYZKKRYECPM,Cc1nn(C)c(C(=O)Nc2ccc(Br)cc2F)c1Br,geom_drugs,True,batch6,-5.151966571807861,0.2874978184700012,2.129453659057617,3.555497646331787,2.6049046516418457,0.8744659423828125,1.0,1.0,0.7894737124443054,0.0,2.199458599090576,0.0,0.0,3.944110631942749,0.2515088021755218,0.0,1.0,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1265012472867965,-5.151966571807861
FPZMDSLRDDHEBB-UHFFFAOYSA-N,FPZMDSLRDDHEBB,C=CC[n+]1ccc(/C=C2\C=Cc3cc(C)ccc3N2CC)c2ccccc21,geom_drugs,True,batch6,-5.867952346801758,0.250017374753952,2.638758420944214,4.035301208496094,2.6721441745758057,1.2486882209777832,1.0,1.0,0.6666666865348816,0.0,2.207712173461914,0.0,0.0,7.010530948638916,0.1114963740110397,0.0,0.4272496402263641,0.0,0.0,8.0,30.0,1.0,1.0,0.0,0.3155682682991028,-5.867952346801758
FPZUEVOZBNQBLD-ZSOIEALJSA-N,FPZUEVOZBNQBLD,Cn1nccc1/C=N\NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch6,-4.7728753089904785,0.3038533329963684,3.786771059036255,3.1021413803100586,0.4613438844680786,0.8032975196838379,0.8961008191108704,0.6241747736930847,0.5555555820465088,0.0,2.542337417602539,0.0,0.0,4.68842887878418,0.4396673738956451,0.0,0.6366473436355591,0.0,0.0,2.0,13.0,4.0,0.0,0.0,0.1573770940303802,-4.7728753089904785
FQEQRIABRBNCIL-UHFFFAOYSA-N,FQEQRIABRBNCIL,S=C(NCc1ccncc1)Nc1ccc(Br)cc1Cl,geom_drugs,True,batch6,-5.530738353729248,0.2722065448760986,1.6987687349319458,2.856954336166382,2.1645495891571045,0.9144946336746216,1.0,1.0,0.7368420958518982,0.0,2.459327459335327,0.0,0.0,3.188858985900879,0.0,0.0,0.3496468663215637,0.0,0.0,2.0,17.0,2.0,2.0,0.0,0.1972440928220749,-5.530738353729248
FRKALFGAVVBKKL-UHFFFAOYSA-N,FRKALFGAVVBKKL,CCOc1cc(CN2CCCCC2)ccc1OC,geom_drugs,True,batch6,-5.6385602951049805,0.3020693361759186,1.2911432981491089,1.8033794164657593,3.0841753482818604,0.9080716967582704,1.0,1.0,0.7777777910232544,0.0,2.2073676586151123,0.0,0.0617759488523006,3.940103530883789,0.2044342309236526,0.1416840553283691,0.5723745226860046,0.0,0.0,8.0,26.0,3.0,3.0,0.0,0.1575841158628463,-5.6385602951049805
FRNZYGCHVOFFKA-UHFFFAOYSA-N,FRNZYGCHVOFFKA,Cc1ccc(CNC(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch6,-5.983023643493652,0.3187586963176727,1.634589433670044,1.2903718948364258,2.8959126472473145,0.8820358514785767,1.0,1.0,0.7777777910232544,0.0,2.2269296646118164,0.0,0.0769153982400894,3.7991559505462646,0.670654296875,0.0841375589370727,0.3437982499599457,0.0,0.0,9.0,23.0,3.0,3.0,0.0,0.1242645606398582,-5.983023643493652
FROQPKCHSXDQLR-UHFFFAOYSA-N,FROQPKCHSXDQLR,COc1ccc(NC(=O)N2CCCc3ccccc32)cc1,geom_drugs,True,batch6,-5.143511772155762,0.2576946914196014,3.6279587745666504,4.57494592666626,2.551838636398315,0.94236558675766,0.9968982934951782,0.7976417541503906,0.523809552192688,1.0,1.910010576248169,0.0,0.0081909568980336,5.017070770263672,0.1644167900085449,0.0373978950083255,0.6024887561798096,0.0,0.0,3.0,16.0,3.0,2.0,0.0,0.1904673725366592,-5.143511772155762
FRQMFZYKHYJKIE-UHFFFAOYSA-N,FRQMFZYKHYJKIE,N#CNC(=Nc1ccc(F)cc1)SCc1ccccc1,geom_drugs,True,batch6,-5.329687595367432,0.2562502324581146,4.209051132202148,4.655694007873535,1.9364486932754517,0.8932759761810303,0.946696639060974,0.7716982960700989,0.5,1.0,1.9431434869766235,0.0,0.0,5.882566452026367,0.3044978082180023,0.0,0.980126142501831,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.2625166475772857,-5.329687595367432
FRQMUZJSZHZSGN-HBNHAYAOSA-N,FRQMUZJSZHZSGN,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,geom_drugs,True,batch6,-6.815385818481445,0.2500240504741668,2.6998162269592285,3.978127956390381,2.6232595443725586,1.2373046875,1.0,1.0,0.7200000286102295,0.0,2.2083511352539062,0.0,0.0,2.6063029766082764,0.4218862950801849,0.0,0.4642738997936249,0.0,0.0,10.0,36.0,2.0,1.0,0.0,0.1982577592134475,-6.815385818481445
FRRVCIIYVGIPQJ-UHFFFAOYSA-N,FRRVCIIYVGIPQJ,O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2CCO,geom_drugs,True,batch6,-5.838245868682861,0.2590446472167969,4.0949931144714355,4.230590343475342,1.122711181640625,0.8027240037918091,0.7552096247673035,0.520400881767273,0.5263158082962036,1.0,1.9205713272094729,0.0,0.0,3.4382100105285645,0.0,0.0,0.804512083530426,0.0,0.0,2.0,9.0,4.0,2.0,0.1106666699051857,0.2004807442426681,-5.838245868682861
FRWDUPKKYSQCFI-UHFFFAOYSA-N,FRWDUPKKYSQCFI,CN1CCSc2ccc(C(=O)Nc3cccc(F)c3)cc21,geom_drugs,True,batch6,-6.689863204956055,0.2558798491954803,4.300689220428467,4.810899257659912,1.0372865200042725,0.9376344084739684,1.0,0.9970521926879884,0.5714285969734192,1.0,1.857887387275696,0.0,0.0,5.241060256958008,0.3641226887702942,0.0,0.7787846326828003,0.0,0.0,7.0,20.0,1.0,2.0,0.0,0.1606499105691909,-6.689863204956055
FRXPEODZTWZHDV-UHFFFAOYSA-N,FRXPEODZTWZHDV,Cc1cc(C(=O)NCCC2=CCCCC2)c(C)o1,geom_drugs,True,batch6,-5.347137928009033,0.2820706367492676,1.6211910247802734,3.1506097316741943,2.3521883487701416,0.8869963884353638,1.0,1.0,0.7777777910232544,0.0,2.2396459579467773,0.0,0.0,1.5869072675704956,0.5131884217262268,0.0,0.635198175907135,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.1371511071920395,-5.347137928009033
FSBHTNOEVVGRTB-UHFFFAOYSA-N,FSBHTNOEVVGRTB,CCc1ccc(S(=O)(=O)Nc2ccncc2)cc1,geom_drugs,True,batch6,-4.129488945007324,0.2622381150722503,3.865579843521118,4.612586975097656,2.213239908218384,0.8287025094032288,0.8387470841407776,0.5463443398475647,0.5555555820465088,1.0,2.0960636138916016,0.0,0.0,4.385313034057617,0.3955045938491821,0.0,0.449293851852417,0.0,0.0,3.0,10.0,3.0,0.0,0.0,0.1479398906230926,-4.129488945007324
FSGZDKXYEMCSOQ-UHFFFAOYSA-N,FSGZDKXYEMCSOQ,Cc1cc(=O)[nH]c(SCc2cccc(Br)c2)n1,geom_drugs,True,batch6,-5.762604713439941,0.3154191970825195,1.063503623008728,1.520763278007507,3.2311744689941406,0.8094910383224487,1.0,0.9962564706802368,0.8235294222831726,1.0,1.7314751148223877,0.0,0.0,4.366456985473633,0.5816856622695923,0.0,0.7184556126594543,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1670372188091278,-5.762604713439941
FSUBJWFKHUILGJ-UHFFFAOYSA-N,FSUBJWFKHUILGJ,CC(Cc1ccccc1)NC(=S)CN1CCCC1=S,geom_drugs,True,batch6,-5.369781970977783,0.2579578161239624,3.660500288009643,4.491612911224365,3.3558850288391113,0.9809032082557678,1.0,0.949233889579773,0.5263158082962036,0.0,2.1315672397613525,0.0,0.0,5.904938697814941,0.0,0.0,0.3772081434726715,0.0,0.0,1.0,20.0,1.0,0.0,0.0,0.1531271487474441,-5.369781970977783
FSYCJSNIVFMMGC-UHFFFAOYSA-N,FSYCJSNIVFMMGC,COc1ccccc1C(=O)Nc1cccc(SC)c1,geom_drugs,True,batch6,-5.403260231018066,0.2844052016735077,1.133954405784607,2.792280912399292,2.649231195449829,0.8814336657524109,1.0,1.0,0.8947368264198303,0.0,2.2420308589935303,0.0,0.0,2.2273666858673096,0.0,0.0,0.7791250944137573,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.1319869607686996,-5.403260231018066
FSZZRRLGWBCGBV-UHFFFAOYSA-N,FSZZRRLGWBCGBV,COC(=O)c1cccc(N)c1CN1CCCCC1,geom_drugs,True,batch6,-5.691203594207764,0.2816069424152374,3.587161064147949,4.205526351928711,1.94344961643219,0.8662652373313904,1.0,1.0,0.6666666865348816,2.0,1.783148169517517,0.0,0.0227240435779094,4.423422813415527,0.2934531569480896,0.0660730972886085,0.925402820110321,0.0,0.0,5.0,23.0,2.0,3.0,0.0,0.2963681519031524,-5.691203594207764
FTODNNJQFPXFFV-UHFFFAOYSA-N,FTODNNJQFPXFFV,CSc1cccc(NC(=S)N2CCCN(Cc3cccc(Cl)c3)C2)c1,geom_drugs,True,batch6,-5.254796504974365,0.2612248361110687,4.798985481262207,5.81843376159668,3.383288860321045,1.2358996868133545,1.0,0.9849061965942384,0.4399999976158142,1.0,2.066774606704712,0.0,0.0471106506884098,5.29718542098999,0.3440907001495361,0.1414640396833419,0.5030040144920349,0.0,0.0,5.0,19.0,1.0,1.0,0.0,0.2040381431579589,-5.254796504974365
FTOPGVGTEHVJEP-UHFFFAOYSA-N,FTOPGVGTEHVJEP,CC(=O)Nc1nnc(SCc2ccc(F)cc2)s1,geom_drugs,True,batch6,-5.309910774230957,0.3126065731048584,0.3783628046512604,1.6515027284622192,3.299426794052124,0.8135340213775635,1.0,0.7676295638084412,0.7777777910232544,1.0,1.93307363986969,0.0,0.0,6.40980339050293,0.0,0.0,0.2911872565746307,0.0,0.0,1.0,13.0,3.0,1.0,0.0,0.13076713681221,-5.309910774230957
FTOZHDVIBQNOEF-UHFFFAOYSA-N,FTOZHDVIBQNOEF,Cc1cccc(NC2=NC(C)(C)N=C(N)N2)c1,geom_drugs,True,batch6,-4.44723653793335,0.32537442445755,2.9320313930511475,4.10191011428833,2.461397171020508,0.7948673963546753,0.9943947792053224,0.8454599976539612,0.6470588445663452,2.0,1.9260025024414065,0.0,0.023923298344016,4.782585620880127,0.4922409355640411,0.0447457768023014,0.6976181864738464,0.0,0.0,6.0,16.0,2.0,1.0,0.0986666679382324,0.0807191133499145,-4.44723653793335
FTYOSVOSXOLKLF-UHFFFAOYSA-N,FTYOSVOSXOLKLF,Cc1cc(C(C)(C)C)ccc1OCCN(C)C,geom_drugs,True,batch6,-6.208446502685547,0.3116635382175445,0.3931644558906555,2.0125365257263184,3.3642683029174805,0.9162150621414183,1.0,1.0,0.9411764740943908,0.0,2.345517158508301,0.0,0.088857889175415,4.544025897979736,0.6065058708190918,0.1395802497863769,0.0794839560985565,0.0,0.0,10.0,32.0,2.0,2.0,0.0,0.1483415812253952,-6.208446502685547
FUGMKBRRIMVJBR-VURMDHGXSA-N,FUGMKBRRIMVJBR,Cc1cc(C)c(NC(=O)C2C3/C=C\CCCCC32)c(C)c1,geom_drugs,True,batch6,-6.116438865661621,0.2426819801330566,3.684709072113037,4.198184490203857,1.7802897691726685,1.0404874086380005,1.0,1.0,0.5714285969734192,1.0,1.8259106874465945,0.0,0.0,4.259896278381348,0.3173415064811706,0.0,0.758953869342804,0.0,0.0,11.0,23.0,2.0,1.0,0.0,0.165886789560318,-6.116438865661621
FUJJYWHEWLAICE-UHFFFAOYSA-N,FUJJYWHEWLAICE,CC1CC(N(C(=O)c2ccco2)c2ccccc2)c2ccccc2N1,geom_drugs,True,batch6,-3.730214118957519,0.2506905496120453,4.681396007537842,5.404378414154053,1.888216495513916,1.1050609350204468,1.0,0.9192217588424684,0.4799999892711639,0.0,2.293241500854492,0.0,0.0,4.622459888458252,0.280766099691391,0.0,1.0,0.0,0.0,4.0,17.0,2.0,0.0,0.0,0.480591356754303,-3.730214118957519
FUKONFHSBYGMLR-UHFFFAOYSA-N,FUKONFHSBYGMLR,CCc1cc(C(=O)NCC2CCCO2)sc1C,geom_drugs,True,batch6,-5.500645637512207,0.2971204817295074,0.704440176486969,1.387334227561951,3.2980570793151855,0.8550537824630737,1.0,1.0,0.8823529481887817,0.0,2.329610824584961,0.0,0.0,1.021005392074585,0.8175746202468872,0.0,1.0,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1785200834274292,-5.500645637512207
FUKWPWRWBWZITR-UHFFFAOYSA-N,FUKWPWRWBWZITR,O=C(Cn1cc2c(n1)CCCC2)Nc1cc(F)ccc1F,geom_drugs,True,batch6,-5.741375923156738,0.27797332406044,2.4365172386169434,3.136316299438477,1.9521281719207764,0.8975197076797485,1.0,1.0,0.6666666865348816,0.0,2.3523120880126953,0.0,0.0,3.4830851554870605,0.4645229279994964,0.0,0.9226709008216858,0.0,0.0,4.0,21.0,4.0,1.0,0.0,0.1292144507169723,-5.741375923156738
FUUPLVBADFUZLE-UHFFFAOYSA-N,FUUPLVBADFUZLE,COC(=O)c1sccc1NC(=O)c1cccnc1,geom_drugs,True,batch6,-4.664124965667725,0.3416180908679962,3.1517693996429443,2.4190971851348877,1.658336877822876,0.7814480066299438,0.9546200037002563,0.6938678622245789,0.6666666865348816,1.0,1.9090245962142944,0.0,0.0371963083744049,4.203593730926514,0.7001018524169922,0.0478470586240291,0.659248948097229,0.0,0.0,5.0,11.0,4.0,2.0,0.1105333343148231,0.2142997682094574,-4.664124965667725
FUXMZNXRKCARIT-UHFFFAOYSA-N,FUXMZNXRKCARIT,O=C(CCCc1ccccc1)NCc1ccc(F)cc1,geom_drugs,True,batch6,-5.003309726715088,0.267849862575531,0.9423252940177916,2.440690040588379,3.177875518798828,0.9297491312026978,1.0,1.0,0.6499999761581421,0.0,2.123300552368164,0.0,0.0,2.8682754039764404,0.6910330653190613,0.0,0.8272600769996643,0.0,0.0,10.0,22.0,2.0,1.0,0.0,0.1442794054746627,-5.003309726715088
FVBDGFQFOKAJBY-UHFFFAOYSA-N,FVBDGFQFOKAJBY,Cc1ccc(SCC(=O)NCC2CCCO2)cc1,geom_drugs,True,batch6,-5.691877841949463,0.2786582708358764,1.273934006690979,2.584158420562744,3.186089277267456,0.8956845998764038,1.0,0.9711086750030518,0.7777777910232544,0.0,2.1947665214538574,0.0,0.0,3.3307371139526367,0.0,0.0,0.9555109739303588,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.2244498580694198,-5.691877841949463
FVPLZBYNBKGRGD-UHFFFAOYSA-N,FVPLZBYNBKGRGD,CC(C)CC(=O)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch6,-4.56730842590332,0.2062757015228271,4.245866298675537,4.713028907775879,1.3132213354110718,0.9309820532798768,0.7949843406677246,0.6460495591163635,0.4736842215061188,1.0,1.718311429023743,0.0,0.0,4.921975135803223,0.4023530483245849,0.0,0.7012961506843567,0.0,0.0,2.0,11.0,2.0,1.0,0.0,0.1791530698537826,-4.56730842590332
FVRUNEYNTGSFOV-CHHVJCJISA-N,FVRUNEYNTGSFOV,Cc1c(/C=N\NC(=O)c2cccc(F)c2)cnn1C,geom_drugs,True,batch6,-5.101116180419922,0.2944197654724121,3.815401792526245,4.773527145385742,3.2932114601135254,0.8265806436538696,0.922044277191162,0.6501182317733765,0.5263158082962036,0.0,2.194596290588379,0.0,0.0,6.113432884216309,0.1697691231966018,0.0,0.5896204710006714,0.0,0.0,5.0,14.0,4.0,0.0,0.0,0.1119118183851242,-5.101116180419922
FVWJYYTZTCVBKE-ROUWMTJPSA-N,FVWJYYTZTCVBKE,C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,geom_drugs,True,batch6,-4.212950229644775,0.2399999946355819,5.021615505218506,5.042613506317139,0.9893667101860046,1.6850465536117554,1.0,1.0,0.4375,1.0,2.067793369293213,0.0,0.0,1.5249735116958618,0.9347397089004515,0.0,0.4877434074878692,1.0,0.3935973942279815,18.0,33.0,1.0,1.0,0.0,0.1383207738399505,-4.212950229644775
FVYIJOAOQUTQNI-UHFFFAOYSA-N,FVYIJOAOQUTQNI,O=C(CSc1ccc(F)cc1)Nc1ccc(Br)cc1,geom_drugs,True,batch6,-5.6391215324401855,0.2818950414657593,1.8338407278060913,3.47133207321167,2.533769130706787,0.887426495552063,1.0,0.8961308598518372,0.6842105388641357,0.0,2.217996597290039,0.0,0.0,3.387911319732666,0.4173374772071838,0.0,0.5390219688415527,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.16898213326931,-5.6391215324401855
FWCGEIYOWVKEAP-UHFFFAOYSA-N,FWCGEIYOWVKEAP,Cc1nc(Cl)c2c(n1)N(CC(N)=O)C(=O)CO2,geom_drugs,True,batch6,-5.577988147735596,0.3834918141365051,3.198357105255127,2.3927273750305176,1.630463719367981,0.7222365736961365,1.0,0.8073705434799194,0.7647058963775635,1.0,2.0043509006500244,0.0,0.0,4.3001532554626465,0.5959004759788513,0.0,0.5315399169921875,0.0,0.0,4.0,14.0,4.0,2.0,0.3658095300197601,0.1608627587556839,-5.577988147735596
FWJBHGQVKYKQPS-UHFFFAOYSA-N,FWJBHGQVKYKQPS,Cc1ccc(F)cc1NC(=O)CSc1ncccn1,geom_drugs,True,batch6,-5.335891246795654,0.2943743467330932,2.4117074012756348,3.3974578380584717,2.0472207069396973,0.8420931696891785,1.0,0.7716982960700989,0.6842105388641357,1.0,1.7193098068237305,0.0,0.0,3.118054151535034,0.5437564849853516,0.0,0.689653217792511,0.0,0.0,8.0,15.0,4.0,1.0,0.0,0.1965216398239135,-5.335891246795654
FWLYFZYJMIKTBH-UHFFFAOYSA-N,FWLYFZYJMIKTBH,CNC(=O)n1ccc(C(=O)N2CCCCC2)n1,geom_drugs,True,batch6,-6.799356937408447,0.3418251276016235,1.2215664386749268,2.2577598094940186,3.2896034717559814,0.7798996567726135,1.0,1.0,0.8823529481887817,1.0,2.011992931365967,0.0,0.0097700208425521,5.057907581329346,0.2717891931533813,0.0463129132986068,0.6616256833076477,0.0,0.0,5.0,22.0,5.0,2.0,0.1004166677594184,0.1414688974618911,-6.799356937408447
FWTAWISRDLCVFY-UHFFFAOYSA-N,FWTAWISRDLCVFY,Cc1c(NC(=O)c2cccs2)cccc1C(=O)O,geom_drugs,True,batch6,-4.659463882446289,0.3371882438659668,2.731872797012329,3.794245481491089,2.092541217803955,0.7932903170585632,1.0,0.8932783007621765,0.7222222089767456,0.0,2.3284435272216797,0.0,0.0,3.1055386066436768,0.0,0.0,0.4522083103656769,0.0,0.0,3.0,16.0,2.0,1.0,0.0533333346247673,0.1474640965461731,-4.659463882446289
FWUQIBARTSKYEM-UHFFFAOYSA-N,FWUQIBARTSKYEM,N#Cc1cccnc1N1CCC(C(N)=O)CC1,geom_drugs,True,batch6,-7.687528610229492,0.3591316342353821,0.4097978770732879,1.6107590198516846,3.3900821208953857,0.7651039361953735,1.0,1.0,1.0,0.0,2.106279134750366,0.0,0.0,4.0891218185424805,0.3113443255424499,0.0,0.4410848915576935,0.0,0.0,6.0,23.0,5.0,2.0,0.3835000097751617,0.1664502322673797,-7.687528610229492
FWXVJRUSBCSPOO-UHFFFAOYSA-N,FWXVJRUSBCSPOO,Cc1ccc(C2(C(F)(F)F)N=C3Sc4cc(C)cc(C)c4N3C(=O)N2)cc1,geom_drugs,True,batch6,-5.052151679992676,0.2423772662878036,4.815901756286621,5.509335041046143,1.9738422632217407,1.1397563219070437,1.0,0.9974725842475892,0.5185185074806213,1.0,1.7837060689926147,0.0,0.004597105551511,5.29937219619751,0.1852706521749496,0.0276718344539403,0.5534398555755615,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.2596982717514038,-5.052151679992676
FXKCXGBBUBCRPU-UHFFFAOYSA-N,FXKCXGBBUBCRPU,C=C(C(=O)O)C1CCC2(C)CCCC(C)(O)C2C1,geom_drugs,True,batch6,-4.957025527954102,0.2519111633300781,3.9058070182800297,4.15471076965332,1.3243135213851929,0.913261651992798,0.9572774171829224,0.8454599976539612,0.6111111044883728,1.0,2.098128080368042,0.0,0.0,4.203616619110107,0.682141125202179,0.0,1.0,0.0,0.0,4.0,16.0,2.0,3.0,0.0,0.1687885075807571,-4.957025527954102
FXQZLCIYBPSROR-UHFFFAOYSA-N,FXQZLCIYBPSROR,COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(C)=O,geom_drugs,True,batch6,-6.022802829742432,0.2751898765563965,3.708461284637451,4.222376823425293,1.47959303855896,0.8811756372451782,1.0,0.9670400023460388,0.6499999761581421,1.0,2.0141689777374268,0.0,0.0014966145390644,6.50162410736084,0.1888721883296966,0.0456741899251937,0.4854409694671631,0.0,0.0,5.0,17.0,2.0,2.0,0.0160000007599592,0.125466838479042,-6.022802829742432
FXTKGKYCIMVYSO-UHFFFAOYSA-N,FXTKGKYCIMVYSO,Cn1sc(NC(=O)c2ccc(Cl)cc2)nc1=O,geom_drugs,True,batch6,-5.286457538604736,0.339311420917511,3.772608995437622,4.304795742034912,1.2406880855560305,0.7538638114929199,0.8564462065696716,0.4466391503810882,0.6470588445663452,0.0,2.3328518867492676,0.0,0.0155949955806136,2.022494316101074,0.1440446972846985,0.0441117957234382,1.0,0.0,0.0,3.0,8.0,5.0,0.0,0.066500000655651,0.1510164886713028,-5.286457538604736
FXYBYVPJDQCGGA-UHFFFAOYSA-N,FXYBYVPJDQCGGA,Nc1ccccc1C(=O)NCc1ccc(Cl)cc1,geom_drugs,True,batch6,-5.610939979553223,0.3151517808437347,1.2321747541427612,2.748267412185669,2.889226198196411,0.824659526348114,1.0,1.0,0.8333333134651184,0.0,2.2495388984680176,0.0,0.0,1.923913598060608,0.1383467763662338,0.0,0.5825609564781189,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1577600389719009,-5.610939979553223
FYHVDMACOFGDHG-UHFFFAOYSA-N,FYHVDMACOFGDHG,CN(C)c1ccnc(Nc2ccc(F)cc2)c1C#N,geom_drugs,True,batch6,-5.7703423500061035,0.3688789010047912,1.672005295753479,3.0868079662323,2.801613092422486,0.8330895900726318,1.0,1.0,0.8421052694320679,1.0,1.6684908866882324,0.0,0.1535137742757797,3.343949317932129,0.5787023305892944,0.1543110907077789,0.9001495242118835,0.0,0.0,3.0,17.0,3.0,0.0,0.0,0.1438308656215667,-5.7703423500061035
FYMLWJAMXQEYLH-RIYZIHGNSA-N,FYMLWJAMXQEYLH,Cc1occc1C(=O)N/N=C/c1ccccn1,geom_drugs,True,batch6,-4.893333911895752,0.3817895948886871,1.989046335220337,3.613886594772339,2.344874858856201,0.7370035648345947,1.0,0.7935730814933777,0.7647058963775635,0.0,2.217928886413574,0.0,0.0,4.507672309875488,0.1878421753644943,0.0,0.582961916923523,0.0,0.0,2.0,14.0,4.0,0.0,0.0998666658997535,0.1945979595184326,-4.893333911895752
FYUNJVBLCDMPAV-UHFFFAOYSA-N,FYUNJVBLCDMPAV,CNC(=S)NCc1ccc2[nH]c3c(c2c1)CCCC3,geom_drugs,True,batch6,-6.129610538482666,0.2628636360168457,1.650910258293152,1.4831727743148804,2.58227276802063,0.9124014377593994,1.0,1.0,0.8421052694320679,1.0,2.029055118560791,0.0,0.0,4.605440139770508,0.2756361663341522,0.0,0.1130464300513267,0.0,0.0,3.0,19.0,3.0,3.0,0.0,0.1589851826429367,-6.129610538482666
FYYRMOFQZRJCGQ-UHFFFAOYSA-N,FYYRMOFQZRJCGQ,O=C(CSc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-5.495123863220215,0.2427489608526229,2.3377556800842285,3.479072332382202,2.7357451915740967,1.0392258167266846,1.0,1.0,0.6818181872367859,1.0,1.9303268194198608,0.0,0.0,3.8256726264953618,0.0,0.0,0.90220308303833,0.0,0.0,3.0,21.0,2.0,0.0,0.0,0.1511453688144683,-5.495123863220215
FZDYMDQAQKXEES-UHFFFAOYSA-N,FZDYMDQAQKXEES,CCCCN1CCc2c([nH]c3ccc(C)cc23)C1=O,geom_drugs,True,batch6,-7.148340225219727,0.2781327366828918,2.14713454246521,3.5270354747772217,2.2923479080200195,0.8970896005630493,1.0,1.0,0.8421052694320679,0.0,2.2175333499908447,0.0,0.0,3.11392879486084,0.0,0.0,0.3362739980220794,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.1763852387666702,-7.148340225219727
FZHWJJRTEIUGMD-UHFFFAOYSA-N,FZHWJJRTEIUGMD,O=C1CCC([N+](=O)[O-])C(c2cccc(Br)c2)N1,geom_drugs,True,batch6,-5.738195896148682,0.3187819421291351,3.5544610023498535,4.31923770904541,1.676884651184082,0.7750537395477295,0.9102286100387572,0.8487329483032227,0.5882353186607361,1.0,1.904537796974182,0.0,0.0,5.8464813232421875,0.0979603976011276,0.0,0.2176891267299652,0.0,0.0,4.0,15.0,1.0,1.0,0.0408000014722347,0.1750308126211166,-5.738195896148682
FZJXQMQLHZCSIG-UHFFFAOYSA-N,FZJXQMQLHZCSIG,CC(C)(C)C1CCC(C(=O)Nc2ccccc2)CC1,geom_drugs,True,batch6,-5.579135417938232,0.2592470347881317,1.4226839542388916,2.51806902885437,3.1476364135742188,0.9719282984733582,1.0,1.0,0.7368420958518982,0.0,2.200197219848633,0.0,0.0,3.338554859161377,0.0,0.0,0.745248556137085,0.0,0.0,13.0,32.0,2.0,1.0,0.0,0.3172648251056671,-5.579135417938232
FZVQYNNQHDIWNO-MHWRWJLKSA-N,FZVQYNNQHDIWNO,Cc1cccc(C(=O)N/N=C/c2ccccn2)c1,geom_drugs,True,batch6,-5.208916187286377,0.3116465508937835,1.9481559991836548,1.335903882980347,2.837810516357422,0.8008602261543274,0.9602069854736328,0.6938678622245789,0.6666666865348816,1.0,1.993660569190979,0.0,0.0,2.4276583194732666,0.5916010737419128,0.0,0.3303438723087311,1.0,0.9734188318252563,5.0,11.0,4.0,0.0,0.0,0.2082410454750061,-5.208916187286377
GABWMGOITQBHMK-UHFFFAOYSA-N,GABWMGOITQBHMK,O=C(NC(N1CCOCC1)C(Cl)(Cl)Cl)c1ccccc1Cl,geom_drugs,True,batch6,-5.328333854675293,0.2529769241809845,3.422161102294922,4.692266941070557,2.138016939163208,1.035125494003296,1.0,0.9070757627487184,0.5714285969734192,0.0,2.249460220336914,0.0,0.0,3.5335726737976074,0.3637101948261261,0.0,0.5104667544364929,0.0,0.0,2.0,16.0,2.0,0.0,0.0,0.1605994701385498,-5.328333854675293
GADXBQQQJODFTL-UHFFFAOYSA-N,GADXBQQQJODFTL,Cc1ccc(C)c(NC(=O)CCc2ccc(C)o2)c1,geom_drugs,True,batch6,-4.884978294372559,0.2754638791084289,1.0933881998062134,2.7036423683166504,2.6357133388519287,0.9045448303222656,1.0,1.0,0.8421052694320679,0.0,2.2984542846679688,0.0,0.0,2.331495523452759,0.0363506749272346,0.0,0.7189322113990784,0.0,0.0,6.0,26.0,3.0,2.0,0.0,0.1602267473936081,-4.884978294372559
GAJPDTYQQZWGBE-UHFFFAOYSA-N,GAJPDTYQQZWGBE,Brc1ccc(CN2CCN(c3ccccc3)CC2)o1,geom_drugs,True,batch6,-6.138761520385742,0.316246896982193,2.67976713180542,3.8395254611968994,2.3577258586883545,0.9158422946929932,1.0,1.0,0.6842105388641357,0.0,2.329195022583008,0.0,0.0987902805209159,4.313806056976318,0.4110341072082519,0.1347121447324752,0.9295443892478944,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.1500927358865738,-6.138761520385742
GALPIDQVWMEDBO-UHFFFAOYSA-N,GALPIDQVWMEDBO,NC1=NC2(CCCC2)N=C(Nc2ccccc2)N1,geom_drugs,True,batch6,-4.130924701690674,0.3245307207107544,3.2446022033691406,4.416160583496094,2.2908520698547363,0.8156558871269226,0.98212867975235,0.7198113203048706,0.6111111044883728,0.0,2.1256134510040283,0.0,0.017436871305108,5.159761428833008,0.3381015956401825,0.0455473884940147,0.5232530832290649,0.0,0.0,3.0,13.0,3.0,1.0,0.1480000019073486,0.136465921998024,-4.130924701690674
GAXPTVANQKWUMH-UHFFFAOYSA-N,GAXPTVANQKWUMH,CC(C)c1ccccc1NS(=O)(=O)c1cccs1,geom_drugs,True,batch6,-4.683709144592285,0.2885975241661072,2.50537109375,3.7218873500823975,2.6419677734375,0.8720860481262207,1.0,0.6719930768013,0.6666666865348816,0.0,2.1535556316375732,0.0,0.0,2.4088170528411865,0.8746098279953003,0.0,0.7066694498062134,0.0,0.0,5.0,12.0,3.0,0.0,0.0,0.210371047258377,-4.683709144592285
GAZQNOPBFFOSEG-UHFFFAOYSA-N,GAZQNOPBFFOSEG,Cc1ccc(N2CC(C(=O)NC3CC3)CC2=O)cc1,geom_drugs,True,batch6,-6.506483554840088,0.2751387655735016,1.7169866561889648,1.3394713401794434,2.0766265392303467,0.879741907119751,1.0,1.0,0.7368420958518982,1.0,2.028308391571045,0.0,0.0,2.079359531402588,0.3734840154647827,0.0,0.6784143447875977,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.1708530783653259,-6.506483554840088
GBBVKBNTRYWSBZ-UHFFFAOYSA-O,GBBVKBNTRYWSBZ,O=C(C[NH+]1CCCCCC1)Nc1cccc(Br)c1,geom_drugs,True,batch6,-5.304754734039307,0.3193406760692596,0.7293110489845276,2.3412580490112305,3.208519220352173,0.9166451692581176,1.0,1.0,0.8333333134651184,0.0,2.293635368347168,0.0,0.1062087267637252,2.9557595252990723,0.5829798579216003,0.1078045219182968,1.0,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1334647983312606,-5.304754734039307
GBEWQLSLKACAHE-UHFFFAOYSA-N,GBEWQLSLKACAHE,Cc1ccccc1NCC(=O)c1ccc(Br)cc1,geom_drugs,True,batch6,-5.679121971130371,0.2939467430114746,1.7161000967025757,3.1333625316619873,2.6830081939697266,0.8611326217651367,1.0,1.0,0.7777777910232544,0.0,2.3454477787017822,0.0,0.0,2.996758222579956,0.5672553777694702,0.0,0.938643515110016,0.0,0.0,10.0,23.0,2.0,1.0,0.0,0.1533496975898742,-5.679121971130371
GBEXSXGFCAZXRG-UHFFFAOYSA-N,GBEXSXGFCAZXRG,Cc1ccc(C(=O)NC(c2ccccc2)C(Cl)Cl)cc1,geom_drugs,True,batch6,-5.547937393188477,0.2508310973644256,3.046496868133545,4.2255167961120605,2.181180477142334,0.9622365832328796,1.0,1.0,0.6499999761581421,1.0,2.026893377304077,0.0,0.0,3.592150926589966,0.0,0.0,0.2142282128334045,0.0,0.0,7.0,19.0,2.0,0.0,0.0,0.2098166942596435,-5.547937393188477
GBFCJWPFBCIVJM-UHFFFAOYSA-N,GBFCJWPFBCIVJM,O=C(Nc1ccccc1)N(C1=NCCCCS1)c1cccc2ccccc12,geom_drugs,True,batch6,-3.278647184371948,0.2479295283555984,5.100141525268555,5.12544584274292,0.8505294919013977,1.213591456413269,0.8866122364997864,0.6501182317733765,0.3333333432674408,0.0,2.1316022872924805,0.0,0.0582887977361679,4.241054534912109,0.4401731193065643,0.0764287114143371,1.0,0.0,0.0,6.0,14.0,2.0,0.0,0.0,0.53814697265625,-3.278647184371948
GBFFFDVPNZZGTC-UHFFFAOYSA-N,GBFFFDVPNZZGTC,COCCNC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,geom_drugs,True,batch6,-4.6497416496276855,0.275012344121933,2.079253911972046,3.5597176551818848,2.507640600204468,0.9058638215065002,1.0,1.0,0.8888888955116272,0.0,2.2760517597198486,0.0,0.0,3.0275182723999023,0.0,0.0,0.5031190514564514,0.0,0.0,7.0,27.0,3.0,2.0,0.0,0.1397176831960678,-4.6497416496276855
GBMLBDGKYWTNLN-UHFFFAOYSA-N,GBMLBDGKYWTNLN,Nc1ccc(Sc2ccccc2CC(=O)O)cc1,geom_drugs,True,batch6,-5.4797468185424805,0.3118969798088074,1.4113470315933228,1.6952598094940186,3.099454402923584,0.829734742641449,1.0,1.0,0.8888888955116272,0.0,2.154137372970581,0.0,0.0,4.414302349090576,0.327929824590683,0.0,0.5136988759040833,0.0,0.0,10.0,19.0,3.0,3.0,0.0553333349525928,0.3683120012283325,-5.4797468185424805
GBMPFJRMXGFJEX-UHFFFAOYSA-N,GBMPFJRMXGFJEX,COc1cccc(NC(=S)NCc2cccnc2)c1,geom_drugs,True,batch6,-5.821816444396973,0.2742327749729156,2.9579358100891113,2.6487278938293457,2.4770102500915527,0.8818351030349731,1.0,0.7716982960700989,0.6315789222717285,1.0,2.0870895385742188,0.0,0.0,2.0223023891448975,0.618342936038971,0.0,0.9854252338409424,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.3002591729164123,-5.821816444396973
GBQCHUUUTXAHAS-UHFFFAOYSA-N,GBQCHUUUTXAHAS,Fc1ccccc1CN1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch6,-5.781838417053223,0.3129603862762451,2.98439884185791,4.128213405609131,2.415268659591675,1.0020071268081665,1.0,1.0,0.6190476417541504,0.0,2.2173104286193848,0.0,0.1276623159646988,3.402233839035034,0.5594943165779114,0.1289743185043335,1.0,0.0,0.0,4.0,29.0,1.0,1.0,0.0,0.1683793663978576,-5.781838417053223
GBUMTCKNBACGGE-UHFFFAOYSA-N,GBUMTCKNBACGGE,C=C1C2(C(=O)NCc3ccco3)CCC(C2)C1(C)C,geom_drugs,True,batch6,-6.0267839431762695,0.2623314261436462,2.314837694168091,1.4010525941848757,2.0855343341827393,0.9140931963920592,1.0,1.0,0.7368420958518982,1.0,1.92259418964386,0.0,0.0,2.00658917427063,0.6369527578353882,0.0,0.614668607711792,1.0,0.9347453117370604,12.0,27.0,2.0,2.0,0.0,0.2003337740898132,-6.0267839431762695
GBYLGUKGHHCSMR-UHFFFAOYSA-N,GBYLGUKGHHCSMR,CN(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccccc1,geom_drugs,True,batch6,-3.967127799987793,0.1536369025707245,6.249140739440918,5.086249828338623,-0.8078418970108032,1.1640716791152954,0.6938678622245789,0.6938678622245789,0.3076923191547394,2.0,1.8429158926010132,0.0,0.0,5.635082244873047,0.0,0.0,0.8618914484977722,0.0,0.0,3.0,12.0,0.0,2.0,0.0,0.2226862162351608,-3.967127799987793
GCKXMLXVCJBMQU-UHFFFAOYSA-N,GCKXMLXVCJBMQU,CCN(C(=O)c1c(N)cnn1C)c1ccccc1,geom_drugs,True,batch6,-5.415875434875488,0.2950685322284698,3.2256481647491455,4.216062545776367,1.9736136198043823,0.825892448425293,0.962864339351654,0.8454599976539612,0.6111111044883728,1.0,1.8692933320999143,0.0,0.0,4.150483131408691,0.3214623928070068,0.0,1.0,0.0,0.0,5.0,16.0,2.0,2.0,0.0276666674762964,0.2360781878232956,-5.415875434875488
GCNPQACYJBNCKQ-UHFFFAOYSA-N,GCNPQACYJBNCKQ,Oc1ccc(N=Nc2ccccc2C(F)(F)F)c2cccnc12,geom_drugs,True,batch6,-3.5101592540740967,0.2533025443553924,2.6313464641571045,3.8927505016326904,2.3708934783935547,0.9123727679252625,1.0,0.968676507472992,0.695652186870575,2.0,1.7823398113250732,0.0,0.0009551593684591,5.945621967315674,0.2175676673650741,0.0125771323218941,0.7262045741081238,0.0,0.0,6.0,17.0,4.0,1.0,0.0,0.233943685889244,-3.5101592540740967
GCQOYVWMKMFUKV-UHFFFAOYSA-N,GCQOYVWMKMFUKV,CC(C)CC(=O)NC(=S)Nc1ccc(Cl)cn1,geom_drugs,True,batch6,-4.696244716644287,0.2984529733657837,3.860717296600342,4.916701793670654,2.960432767868042,0.833003580570221,0.9944078922271729,0.676061749458313,0.5882353186607361,1.0,1.8658370971679688,0.0,0.0,2.425133466720581,0.0,0.0,0.5355901122093201,0.0,0.0,6.0,15.0,3.0,1.0,0.0,0.1642561852931976,-4.696244716644287
GCQYWQPSCHYQEZ-UHFFFAOYSA-N,GCQYWQPSCHYQEZ,CCc1ccc(C(C)NC(=O)C2(C)CC2(Br)Br)cc1,geom_drugs,True,batch6,-5.209747314453125,0.2547913491725921,3.073070287704468,1.7475595474243164,1.6592273712158203,1.0097777843475342,1.0,1.0,0.6315789222717285,0.0,2.140913248062134,0.0,0.0,3.970366954803467,0.8177061676979065,0.0,0.1213483288884162,1.0,0.8439916968345642,13.0,24.0,1.0,1.0,0.0,0.1485783904790878,-5.209747314453125
GDFHIKDWYBDGOJ-UHFFFAOYSA-N,GDFHIKDWYBDGOJ,O=C(Nc1ccccc1)N(C1=NCCCCS1)c1ccccc1,geom_drugs,True,batch6,-1.5923690795898438,0.2856075465679168,2.1394708156585693,3.271014928817749,2.0762739181518555,1.057003617286682,1.0,1.0,0.782608687877655,0.0,2.121906042098999,0.0,0.0748405382037162,3.602925300598145,0.391899824142456,0.0779405906796455,0.9771036505699158,0.0,0.0,19.0,29.0,3.0,0.0,0.0,0.9465242624282836,-1.5923690795898438
GDJPAZVECQWKKL-UHFFFAOYSA-N,GDJPAZVECQWKKL,O=C1CN(C(=O)c2ccccc2Br)C(c2ccc(F)cc2)c2cc(F)ccc2N1,geom_drugs,True,batch6,-4.7063398361206055,0.1795836389064788,5.35870885848999,5.695640563964844,0.8873926401138306,1.2299067974090576,0.7582160830497742,0.6707769632339478,0.3103448152542114,1.0,2.002539873123169,0.0,0.0,5.989528179168701,0.5152992010116577,0.0,0.6348924040794373,0.0,0.0,3.0,11.0,1.0,2.0,0.0,0.2070771157741546,-4.7063398361206055
GDRGALIKFCIICH-UHFFFAOYSA-N,GDRGALIKFCIICH,O=C(NC(=S)Nc1ncccn1)c1ccc(F)cc1,geom_drugs,True,batch6,-4.70717191696167,0.3324321508407593,1.0265913009643557,1.9134482145309448,3.2608466148376465,0.7997132539749146,1.0,0.7416861057281494,0.7368420958518982,0.0,2.311523199081421,0.0,0.0,1.013808012008667,0.815608561038971,0.0,1.0,0.0,0.0,2.0,12.0,4.0,2.0,0.0921333357691764,0.1323850154876709,-4.70717191696167
GDVOYKWIOAQFKF-UHFFFAOYSA-N,GDVOYKWIOAQFKF,CC(C)C(=O)Nc1nnc(-c2ccccc2)o1,geom_drugs,True,batch6,-5.202103137969971,0.3689653277397156,1.3567599058151243,1.2293832302093506,2.315293312072754,0.7558135986328125,1.0,0.7935730814933777,0.8235294222831726,1.0,2.0225799083709717,0.0,0.0274630710482597,1.7210073471069336,0.6538320183753967,0.0474509708583354,0.5237517952919006,0.0,0.0,1.0,13.0,5.0,1.0,0.1336666643619537,0.1683915108442306,-5.202103137969971
GECHUMIMRBOMGK-UHFFFAOYSA-N,GECHUMIMRBOMGK,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,geom_drugs,True,batch6,-5.49714469909668,0.3712423741817474,0.1105301231145858,1.7219160795211792,3.3751254081726074,0.7500788569450378,1.0,0.9410965442657472,0.9411764740943908,0.0,2.3665645122528076,0.0,0.0,2.4654359817504883,0.8993103504180908,0.0,0.8257772326469421,0.0,0.0,6.0,16.0,4.0,1.0,0.3343999981880188,0.1398490220308303,-5.49714469909668
GEDHTPAYYPTFAJ-UHFFFAOYSA-N,GEDHTPAYYPTFAJ,Cc1ccc(NNC(=O)c2c(F)cccc2Cl)cc1C,geom_drugs,True,batch6,-6.020557403564453,0.2549515068531036,3.809943675994873,4.566355228424072,3.0140087604522705,0.904917538166046,0.9984634518623352,0.8235852122306824,0.5,2.0,1.924964904785156,0.0,0.0,5.817811489105225,0.1619442850351333,0.0,0.5508517026901245,0.0,0.0,5.0,17.0,2.0,0.0,0.0,0.1593097597360611,-6.020557403564453
GEGRKBYCPYDQEB-UHFFFAOYSA-N,GEGRKBYCPYDQEB,COc1cccc(NC(=O)c2ccccc2SC)c1,geom_drugs,True,batch6,-5.5416646003723145,0.2649385631084442,3.45642614364624,3.914752960205078,1.854446291923523,0.8866810202598572,0.9709548354148864,0.7716982960700989,0.5789473652839661,1.0,2.0413827896118164,0.0,0.0,4.746583938598633,0.2947689294815063,0.0,0.452723741531372,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.1806407272815704,-5.5416646003723145
GENXGVUYPJWAND-UHFFFAOYSA-N,GENXGVUYPJWAND,CC(=O)N1N=C(c2cccc(O)c2)CC1c1cccs1,geom_drugs,True,batch6,-5.4996466636657715,0.2777828872203827,3.5653607845306396,2.610330581665039,1.4771441221237185,0.8980358242988586,1.0,0.8714034557342529,0.6000000238418579,0.0,2.3303754329681396,0.0,0.0,3.7792797088623047,0.0,0.0,0.3696179986000061,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1265398114919662,-5.4996466636657715
GERJLWAXQAEOJQ-UHFFFAOYSA-N,GERJLWAXQAEOJQ,Cc1[nH]c2ccccc2c1SCC(=O)N1CCCc2ccccc21,geom_drugs,True,batch6,-4.933661937713623,0.2079700082540512,5.415981769561768,3.5979089736938477,-0.7863487005233765,1.101161241531372,0.8688662052154541,0.6938678622245789,0.4166666567325592,1.0,1.65696120262146,0.0,0.0,5.281859874725342,0.684077262878418,0.0,0.8873302340507507,0.0,0.0,10.0,11.0,1.0,2.0,0.0,0.1869778782129287,-4.933661937713623
GEZIHOMMAKRDTM-UHFFFAOYSA-N,GEZIHOMMAKRDTM,Cc1ccc(N=Nc2c(C)[nH][nH]c2=O)c(C)c1,geom_drugs,True,batch6,-5.172773838043213,0.3572517335414886,2.157973051071167,3.406182765960694,2.6907804012298584,0.7674552202224731,1.0,0.8454599976539612,0.8235294222831726,0.0,2.3407204151153564,0.0,0.0,1.35566508769989,0.691417396068573,0.0,0.7772431373596191,0.0,0.0,4.0,15.0,5.0,1.0,0.2228333353996276,0.1337800920009613,-5.172773838043213
GFEKIYDIDOQAOJ-UHFFFAOYSA-N,GFEKIYDIDOQAOJ,O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Br)o1,geom_drugs,True,batch6,-5.948436737060547,0.2764871120452881,2.7075436115264893,4.07877254486084,2.3854362964630127,0.901620090007782,1.0,1.0,0.6842105388641357,0.0,2.492598295211792,0.0,0.0,4.599438190460205,0.2986482679843902,0.0,0.6791830062866211,0.0,0.0,12.0,26.0,2.0,0.0,0.0,0.1223130300641059,-5.948436737060547
GFEUECMZJGEBGI-XFFZJAGNSA-N,GFEUECMZJGEBGI,Cc1cc(C)c2c(c1)/C(=C/C(=O)c1ccc(Br)s1)C(=O)N2,geom_drugs,True,batch6,-6.6743483543396,0.2509113550186157,1.7066808938980105,3.0555145740509033,2.9330873489379883,0.9617778062820436,1.0,1.0,0.761904776096344,1.0,1.69416081905365,0.0,0.0,3.917314767837525,0.1930428594350814,0.0,0.8851411938667297,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.4097386300563812,-6.6743483543396
GFGCQEDWLTXSCR-UHFFFAOYSA-N,GFGCQEDWLTXSCR,Cc1cc2nc(SC(C)C(=O)O)[nH]c2cc1C,geom_drugs,True,batch6,-5.774746417999268,0.3183710873126983,3.0716848373413086,2.3008668422698975,1.9477379322052,0.794523298740387,0.9684175252914428,0.6201061010360718,0.7058823704719543,1.0,1.708149552345276,0.0,0.0,4.211341381072998,0.2709173858165741,0.0,0.4250164628028869,0.0,0.0,3.0,10.0,4.0,3.0,0.0996666699647903,0.1329369395971298,-5.774746417999268
GFGGXIIHWJXKMZ-UHFFFAOYSA-N,GFGGXIIHWJXKMZ,CC(=O)c1cccc(NC(=O)N2CCOCC2)c1,geom_drugs,True,batch6,-5.598718166351318,0.3255874514579773,1.499417424201965,2.792591094970703,2.9076826572418213,0.8188387155532837,1.0,1.0,0.8333333134651184,0.0,2.296421766281128,0.0,0.0146418446674942,1.9662013053894043,0.0,0.042845282703638,0.4710897505283355,0.0,0.0,5.0,22.0,4.0,3.0,0.0,0.183836430311203,-5.598718166351318
GFQYHAQDXJYDJL-UHFFFAOYSA-N,GFQYHAQDXJYDJL,Cc1cccc(NC(=O)C2COc3ccccc3O2)c1,geom_drugs,True,batch6,-6.106499671936035,0.2886913120746612,1.633063793182373,3.004110097885132,2.8687305450439453,0.8718852996826172,1.0,1.0,0.75,0.0,2.3919789791107178,0.0,0.0,2.8280227184295654,0.6305725574493408,0.0,0.8991330862045288,0.0,0.0,6.0,19.0,4.0,3.0,0.0,0.2201053649187088,-6.106499671936035
GGCVEYAQRYFNCA-UHFFFAOYSA-N,GGCVEYAQRYFNCA,Cc1cc(C)c(NC2=NS(=O)(=O)c3ccccc32)c(C)c1,geom_drugs,True,batch6,-5.222140789031982,0.262696236371994,2.5513384342193604,3.625810146331787,2.1215274333953857,0.952229380607605,1.0,1.0,0.6666666865348816,0.0,2.169663429260254,0.0,0.0,6.0185112953186035,0.1910272091627121,0.0,0.7448961734771729,0.0,0.0,9.0,24.0,2.0,1.0,0.0,0.1367808580398559,-5.222140789031982
GGFPFBNRESJPTF-UHFFFAOYSA-N,GGFPFBNRESJPTF,CCOC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,geom_drugs,True,batch6,-6.058473110198975,0.2892131805419922,1.57335364818573,2.7259626388549805,3.061048984527588,0.8787096738815308,1.0,0.9496542811393738,0.761904776096344,0.0,2.214522123336792,0.0,0.008047517389059,1.7666044235229492,0.0045819683000445,0.0269010849297046,0.9404160380363464,0.0,0.0,7.0,19.0,5.0,2.0,0.0355000011622905,0.1551045179367065,-6.058473110198975
GGVNHOQVKLJMLN-CAOOACKPSA-N,GGVNHOQVKLJMLN,O/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1,geom_drugs,True,batch6,-5.9616007804870605,0.2783965170383453,2.593018054962158,1.8937288522720337,1.9224344491958616,0.9086738228797911,1.0,1.0,0.6842105388641357,1.0,1.9467206001281736,0.0,0.0318351723253726,5.651822566986084,0.6082103252410889,0.1430837363004684,0.4147126972675323,0.0,0.0,4.0,19.0,1.0,2.0,0.0,0.2590782940387726,-5.9616007804870605
GGVRPFHXEPOJHS-VIFPVBQESA-N,GGVRPFHXEPOJHS,C[C@H](NC(=O)c1ccco1)C(=O)N1CCCC1,geom_drugs,True,batch6,-5.8043389320373535,0.3429281711578369,1.145089626312256,2.5085251331329346,2.5464320182800293,0.7857204079627991,1.0,1.0,0.9411764740943908,0.0,2.263266324996948,0.0,0.0,3.638004302978515,0.3387049436569214,0.0,0.5442015528678894,0.0,0.0,9.0,22.0,5.0,3.0,0.0425000004470348,0.1483143270015716,-5.8043389320373535
GGWIVRMILGZNSD-UHFFFAOYSA-N,GGWIVRMILGZNSD,COc1cc2c(cc1OC)C(CC#N)=NC(C)(C)C2,geom_drugs,True,batch6,-5.377065181732178,0.2795098125934601,3.228624105453491,4.256601333618164,2.1181447505950928,0.8934480547904968,1.0,1.0,0.6842105388641357,0.0,2.1759519577026367,0.0,0.0,2.1508331298828125,0.0,0.0,0.40922412276268,0.0,0.0,8.0,20.0,2.0,2.0,0.0,0.1479231715202331,-5.377065181732178
GGZKBXVGDIISFQ-UHFFFAOYSA-N,GGZKBXVGDIISFQ,S=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl,geom_drugs,True,batch6,-5.897312164306641,0.2586626708507538,2.3606724739074707,3.144981384277344,1.7064074277877808,0.975856602191925,1.0,0.9427480697631836,0.699999988079071,0.0,2.113919258117676,0.0,0.0,3.668737173080444,0.0,0.0,0.7728878259658813,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.3842589855194092,-5.897312164306641
GHCQQPDRZPOLSG-UHFFFAOYSA-N,GHCQQPDRZPOLSG,CCC(=O)Nc1c2c(nn1-c1ccccc1C)CSC2,geom_drugs,True,batch6,-5.223840236663818,0.2439347952604293,4.1141252517700195,3.2029693126678467,1.4088170528411863,0.9294623732566832,0.944039225578308,0.6460495591163635,0.550000011920929,1.0,1.8517882823944092,0.0,0.0,4.728561878204346,0.5394064784049988,0.0,0.2446991503238678,0.0,0.0,4.0,12.0,3.0,1.0,0.0,0.1188265308737754,-5.223840236663818
GHDJXVBWCCHMGU-SQFISAMPSA-N,GHDJXVBWCCHMGU,CC(=O)/C(=N/Nc1ccccc1)N1CCOCC1,geom_drugs,True,batch6,-4.922606945037842,0.2620032429695129,3.8280208110809326,3.895484447479248,1.098271727561951,0.8380501866340637,0.8209277987480164,0.6719930768013,0.5,0.0,2.3071019649505615,0.0,0.0,6.311914920806885,0.2363854199647903,0.0,0.4020745754241943,0.0,0.0,3.0,13.0,2.0,2.0,0.0,0.1052607148885726,-4.922606945037842
GHDWIFTUSXQYGK-UHFFFAOYSA-O,GHDWIFTUSXQYGK,CC(C(=O)OC1CC2CCC(C1)[NH+]2C)c1ccc(Br)cc1,geom_drugs,True,batch6,-6.014166831970215,0.2888003587722778,1.157984733581543,1.3643994331359863,3.077302932739258,1.052788496017456,1.0,1.0,0.8571428656578064,0.0,2.3479762077331543,0.0,0.0815543308854103,3.1930179595947266,0.5848436951637268,0.0815553292632103,0.0501638315618038,0.0,0.0,11.0,32.0,2.0,2.0,0.0,0.1446883082389831,-6.014166831970215
GHJPBLCHQJJHST-UHFFFAOYSA-N,GHJPBLCHQJJHST,Cc1ccc(NC(=S)N(C)C(c2ccccc2)c2ccccc2)cc1C,geom_drugs,True,batch6,-4.850406169891357,0.2400184869766235,4.798667907714844,4.150704383850098,-0.0749060288071632,1.246537685394287,1.0,0.8973469734191895,0.4230769276618957,1.0,2.0749621391296387,0.0,0.0,4.986473560333252,0.296410322189331,0.0,0.6171174645423889,0.0,0.0,12.0,17.0,2.0,2.0,0.0,0.275721937417984,-4.850406169891357
GHJQGEOHEFEHJT-UHFFFAOYSA-N,GHJQGEOHEFEHJT,CC(C)C(=O)Nc1nc2cc3c(cc2s1)OCO3,geom_drugs,True,batch6,-5.415013790130615,0.3407161831855774,2.0100250244140625,3.408456802368164,2.394224166870117,0.7886164784431458,1.0,0.8454599976539612,0.7222222089767456,0.0,2.28520131111145,0.0,0.0,7.505340576171875,0.2279678136110305,0.0,0.7314952611923218,0.0,0.0,6.0,16.0,3.0,1.0,0.0044999998062849,0.1694507151842117,-5.415013790130615
GHPDRZZDRJAJCM-UHFFFAOYSA-N,GHPDRZZDRJAJCM,COc1ccc(NC(=O)c2ccc(F)c(F)c2)c2ccccc12,geom_drugs,True,batch6,-5.704587936401367,0.212352380156517,4.751376628875732,5.3018693923950195,1.9904786348342896,0.9525161385536194,0.8388521671295166,0.6955043077468872,0.47826087474823,1.0,2.0420823097229004,0.0,0.0,4.560211181640625,0.2028618156909942,0.0,0.6797190308570862,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.2037630677223205,-5.704587936401367
GHQADMPWIHAVNK-UHFFFAOYSA-N,GHQADMPWIHAVNK,Cc1c(Cl)cccc1NC(=S)NCc1ccc(Cl)cc1,geom_drugs,True,batch6,-5.746436595916748,0.2487585544586181,3.1459312438964844,3.838644981384278,1.9611537456512451,0.97519713640213,1.0,0.8333140015602112,0.6000000238418579,1.0,1.7277969121932983,0.0,0.0,4.403509616851807,0.0,0.0,0.2665040791034698,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.2455568611621856,-5.746436595916748
GHZNNDWKJRHDCK-UHFFFAOYSA-O,GHZNNDWKJRHDCK,CC(OCC[NH+]1CCCC1)(c1ccc(F)cc1)c1ccc(F)cc1,geom_drugs,True,batch6,-4.640393257141113,0.1934207081794738,4.77797269821167,4.790136814117432,0.9447355270385742,1.1254193782806396,0.7704821825027466,0.7704821825027466,0.375,0.0,2.211533784866333,0.0,0.0008153908420354,7.757041931152344,0.3099025785923004,0.1465798765420913,0.4596426486968994,0.0,0.0,4.0,14.0,0.0,0.0,0.0,0.1557480692863464,-4.640393257141113
GIDBMBDZOLMSNT-UHFFFAOYSA-N,GIDBMBDZOLMSNT,CNC(=S)Nc1ccc(Nc2ccccc2)cc1,geom_drugs,True,batch6,-5.643153190612793,0.2805846929550171,1.056820511817932,1.1796437501907349,3.2526605129241943,0.8487168550491333,1.0,0.7935730814933777,0.6666666865348816,2.0,2.063436269760132,0.0,0.0,4.602747440338135,0.2210848778486251,0.0,0.7713125944137573,0.0,0.0,7.0,14.0,2.0,3.0,0.0,0.1453625559806823,-5.643153190612793
GIDGOTRHCNXXKW-UHFFFAOYSA-N,GIDGOTRHCNXXKW,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1,geom_drugs,True,batch6,-5.838133811950684,0.2401025891304016,4.173008918762207,3.073101758956909,1.0590318441390991,1.1838566064834597,1.0,0.949233889579773,0.4615384638309479,1.0,1.7058708667755127,0.0,0.0,2.97040057182312,0.6055586338043213,0.0,0.3956249952316284,1.0,0.3596089482307434,10.0,20.0,3.0,3.0,0.0,0.3250013887882232,-5.838133811950684
GILYPAAWHXHIEH-UHFFFAOYSA-N,GILYPAAWHXHIEH,Cc1cc(C)cc(NC(=S)NCC2CCCO2)c1,geom_drugs,True,batch6,-5.1051249504089355,0.2657816112041473,3.009854793548584,4.039101600646973,2.3836872577667236,0.9036272168159484,1.0,0.9232904314994812,0.6111111044883728,1.0,1.9594037532806396,0.0,0.0,5.118045806884766,0.0,0.0,0.2704403102397918,0.0,0.0,6.0,19.0,1.0,1.0,0.0,0.2297304719686508,-5.1051249504089355
GINDUKKWVPOXHU-UHFFFAOYSA-N,GINDUKKWVPOXHU,Oc1c(CN2CCc3ccccc3C2)cc(Cl)c2cccnc12,geom_drugs,True,batch6,-5.734793186187744,0.2899416089057922,4.108185768127441,3.42714786529541,0.4695131182670593,1.0260932445526123,1.0,1.0,0.52173912525177,1.0,1.6556702852249146,0.0,0.1031176224350929,1.9618465900421145,0.8611497282981873,0.1512790769338607,1.0,0.0,0.0,8.0,21.0,1.0,2.0,0.0,0.1125392988324165,-5.734793186187744
GISGLOPBLIMSPO-UHFFFAOYSA-N,GISGLOPBLIMSPO,O=S(=O)(NC1=NCCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch6,-6.635024547576904,0.2929885983467102,0.4037001729011535,1.4285645484924316,3.291203498840332,0.8630250692367554,1.0,0.9711086750030518,0.8333333134651184,0.0,2.241579055786133,0.0,0.0,1.756746530532837,0.3745144307613373,0.0,1.0,1.0,0.2822741568088531,7.0,19.0,4.0,1.0,0.0,0.1904933303594589,-6.635024547576904
GITJZXYOMRZZKK-UHFFFAOYSA-N,GITJZXYOMRZZKK,O=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccccc1,geom_drugs,True,batch6,-7.316459655761719,0.2791895270347595,0.4281261563301086,1.9957679510116575,3.26632022857666,0.87082439661026,1.0,1.0,0.8999999761581421,1.0,1.9209905862808228,0.0,0.0,2.140972375869751,0.0384465493261814,0.0,0.547977864742279,0.0,0.0,12.0,26.0,4.0,1.0,0.0,0.1586264818906784,-7.316459655761719
GIWGUGKYSSLEOP-UHFFFAOYSA-N,GIWGUGKYSSLEOP,CN1CCc2c(sc3c2C(=O)NC(c2cccs2)N3)C1,geom_drugs,True,batch6,-7.029052734375,0.3004395365715027,0.4888814687728882,1.8095064163208008,3.352149486541748,0.9124587774276732,1.0,0.9192217588424684,0.800000011920929,0.0,2.174870014190674,0.0,0.0613202564418315,4.08878231048584,0.2843652069568634,0.149416983127594,0.2313111424446106,0.0,0.0,5.0,16.0,4.0,3.0,0.0,0.1814510822296142,-7.029052734375
GJBBRVSFZUVHOU-UHFFFAOYSA-N,GJBBRVSFZUVHOU,Cc1cccc(CN2CCC(C(N)=O)CC2)c1,geom_drugs,True,batch6,-6.876674175262451,0.346439927816391,2.8586790561676025,2.261594295501709,1.757350206375122,0.8378781080245972,1.0,1.0,0.7058823704719543,1.0,1.8677037954330444,0.0,0.1101449280977249,3.854771852493286,0.716931939125061,0.1226063147187233,0.3328143954277038,0.0,0.0,10.0,25.0,1.0,2.0,0.0,0.1313567012548446,-6.876674175262451
GJEPRVRFKPKKIZ-LFIBNONCSA-N,GJEPRVRFKPKKIZ,O=C(Cc1ccccc1)N/N=C/c1ccccn1,geom_drugs,True,batch6,-5.252731800079346,0.331615686416626,1.9210489988327024,3.0659704208374023,2.2099950313568115,0.8008315563201904,1.0,0.9192217588424684,0.7222222089767456,0.0,2.2284693717956543,0.0,0.0,3.303895950317383,0.4154987335205078,0.0,1.0,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.1413490772247314,-5.252731800079346
GJJFMKBJSRMPLA-DZGCQCFKSA-O,GJJFMKBJSRMPLA,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH3+],geom_drugs,True,batch6,-5.088378429412842,0.2243777811527252,3.9122705459594727,4.689069747924805,1.9365328550338743,0.9124874472618104,0.8454599976539612,0.8454599976539612,0.5,1.0,2.067880153656006,0.0,0.0003921221941709,7.786467552185059,0.0,0.1507897824048996,0.7447103261947632,0.0,0.0,2.0,16.0,0.0,0.0,0.0,0.1364773511886596,-5.088378429412842
GJJFMKBJSRMPLA-HIFRSBDPSA-O,GJJFMKBJSRMPLA,CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1C[NH3+],geom_drugs,True,batch6,-5.105300426483154,0.263458251953125,3.7597134113311768,3.960452079772949,1.1363246440887451,0.911541223526001,1.0,0.94516521692276,0.6111111044883728,1.0,1.895175218582153,0.0,0.000711795175448,7.513935565948486,0.0,0.1492603719234466,0.8117352724075317,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.1254031807184219,-5.105300426483154
GJJFMKBJSRMPLA-UHFFFAOYSA-O,GJJFMKBJSRMPLA,CCN(CC)C(=O)C1(c2ccccc2)CC1C[NH3+],geom_drugs,True,batch6,-5.088378429412842,0.2240972071886062,3.9122705459594727,4.689069747924805,1.9365328550338743,0.9133763313293456,0.8454599976539612,0.8454599976539612,0.5,1.0,2.067880153656006,0.0,0.0003921221941709,7.786467552185059,0.0,0.1507897824048996,0.7447103261947632,0.0,0.0,2.0,16.0,0.0,0.0,0.0,0.1364773511886596,-5.088378429412842
GJLCIUAVBPZOAT-UHFFFAOYSA-N,GJLCIUAVBPZOAT,CC1=CC(C)C2(CO)COC(c3ccccc3O)C1C2C,geom_drugs,True,batch6,-7.680991649627685,0.2346676439046859,2.2866039276123047,1.8476232290267944,2.7773499488830566,1.0112115144729614,1.0,1.0,0.761904776096344,2.0,1.622979998588562,0.0,0.0,4.298849582672119,0.7370415925979614,0.0,0.3938437402248382,1.0,0.6839746832847595,19.0,32.0,2.0,3.0,0.0,0.2404503226280212,-7.680991649627685
GKDXYAILAADFII-UHFFFAOYSA-N,GKDXYAILAADFII,O=C(NC(=O)c1csnn1)Nc1ccccc1Cl,geom_drugs,True,batch6,-5.320816993713379,0.3616700768470764,0.9519183039665222,2.6088943481445312,3.0255367755889893,0.7718709707260132,1.0,0.9030070900917052,0.8888888955116272,0.0,2.3411831855773926,0.0,0.0176239293068647,2.3731698989868164,0.0,0.0418175794184207,0.7791675925254822,0.0,0.0,3.0,14.0,5.0,1.0,0.3330555558204651,0.1760596185922622,-5.320816993713379
GKEOZRFZPOMNLN-UHFFFAOYSA-N,GKEOZRFZPOMNLN,CC12CN(Cc3ccccc3)CC(C)(CN(Cc3ccccc3)C1)C2=O,geom_drugs,True,batch6,-5.092289447784424,0.2566040456295013,4.611032485961914,5.696885108947754,2.228597640991211,1.239598512649536,1.0,1.0,0.4230769276618957,0.0,2.1103012561798096,0.0,0.0146255437284708,5.545559406280518,0.0,0.1157380118966102,0.7480376958847046,0.0,0.0,6.0,21.0,1.0,0.0,0.0,0.0835601910948753,-5.092289447784424
GKHGYBSFLVZHND-UHFFFAOYSA-N,GKHGYBSFLVZHND,CCC(=O)Nc1nc2ccccc2n1Cc1ccccc1Cl,geom_drugs,True,batch6,-4.878359794616699,0.2356002181768417,4.438612937927246,4.823665618896484,1.3888181447982788,0.99220073223114,0.956185221672058,0.7457547783851624,0.5,1.0,1.969444990158081,0.0,0.0,5.03915548324585,0.6079202890396118,0.0,0.8416643738746643,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.2378600388765335,-4.878359794616699
GKIAWSXZHIOODH-UHFFFAOYSA-N,GKIAWSXZHIOODH,COc1cccc(NC(=O)Nc2cccnc2)c1,geom_drugs,True,batch6,-5.450008392333984,0.3381036520004272,3.2389352321624756,3.944068431854248,1.5179363489151,0.7874695062637329,1.0,0.7716982960700989,0.6666666865348816,1.0,1.9261133670806885,0.0,0.0144749339669942,4.492593288421631,0.2991815209388733,0.0439593344926834,0.545108437538147,0.0,0.0,5.0,15.0,4.0,3.0,0.0433333329856395,0.1373283565044403,-5.450008392333984
GKJSEQLYEXRVOH-UHFFFAOYSA-N,GKJSEQLYEXRVOH,Cc1ccc(Cl)cc1N1CCN(S(C)(=O)=O)CC1,geom_drugs,True,batch6,-6.5022478103637695,0.2813032567501068,0.8029142618179321,1.0743670463562012,2.7629735469818115,0.8888888955116272,1.0,1.0,0.7777777910232544,0.0,2.289379358291626,0.0,0.0,3.72434663772583,0.7679990530014038,0.0,0.4599737823009491,0.0,0.0,12.0,25.0,2.0,1.0,0.0,0.1923053562641143,-6.5022478103637695
GKNMUCPEXSCGKC-UHFFFAOYSA-N,GKNMUCPEXSCGKC,O=[N+]([O-])c1ccccc1S(=O)(=O)c1ccccc1,geom_drugs,True,batch6,-7.547550201416016,0.3569313883781433,0.3078716099262237,1.4433588981628418,3.256556987762451,0.7678566575050354,1.0,1.0,1.0,0.0,2.205909252166748,0.0,0.0,1.6487566232681274,0.6091495156288147,0.0,0.6011528372764587,0.0,0.0,4.0,20.0,5.0,0.0,0.2879999876022339,0.9770957231521606,-7.547550201416016
GKTWZSSLHGEQLI-UHFFFAOYSA-N,GKTWZSSLHGEQLI,CC(C)(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,geom_drugs,True,batch6,-5.317968368530273,0.2244623154401779,4.261814117431641,4.894938945770264,1.537392258644104,1.0081146955490112,0.9180957078933716,0.6201061010360718,0.5,1.0,1.8649606704711912,0.0,0.0,5.166708469390869,0.4030085802078247,0.0,0.7354493141174316,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.1250027120113372,-5.317968368530273
GKVPEOCSGKCLDC-UHFFFAOYSA-N,GKVPEOCSGKCLDC,Cc1ccc(NNC(=O)c2ccno2)cc1C,geom_drugs,True,batch6,-6.13289213180542,0.3581154346466064,2.720306158065796,3.4485714435577393,2.152304172515869,0.7567312121391296,1.0,0.8973469734191895,0.7058823704719543,2.0,1.9563734531402588,0.0,0.0272205434739589,4.662913799285889,0.3723271787166595,0.0464790202677249,1.0,0.0,0.0,5.0,18.0,3.0,1.0,0.0715999975800514,0.1642126888036728,-6.13289213180542
GKYHRTGSXHRSTI-UHFFFAOYSA-N,GKYHRTGSXHRSTI,O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Cl,geom_drugs,True,batch6,-6.137034893035889,0.272483766078949,2.079169273376465,3.186574697494507,3.1931519508361816,0.9136057496070862,1.0,0.93301922082901,0.699999988079071,0.0,2.2013683319091797,0.0,0.0,3.129896879196167,0.5107515454292297,0.0,1.0,0.0,0.0,2.0,17.0,4.0,1.0,0.0,0.1965766251087188,-6.137034893035889
GLAVCDLFQQONEK-UHFFFAOYSA-O,GLAVCDLFQQONEK,Cc1ccccc1C(=O)NCC[NH+]1CCOCC1,geom_drugs,True,batch6,-5.542537689208984,0.3439309298992157,1.685369849205017,2.815417766571045,2.0311203002929688,0.8772473335266113,1.0,1.0,0.7777777910232544,0.0,2.1473388671875,0.0,0.1282005310058593,3.0124337673187256,0.7081853747367859,0.1293330639600753,1.0,0.0,0.0,9.0,23.0,3.0,3.0,0.0,0.0884763523936271,-5.542537689208984
GLFMDONDHUBQQQ-UHFFFAOYSA-N,GLFMDONDHUBQQQ,O=C(NCCCn1ccnc1)c1ccccc1F,geom_drugs,True,batch6,-6.2025957107543945,0.3999760746955871,0.4245910346508026,1.7460633516311646,3.345353126525879,0.7980214953422546,1.0,1.0,0.9444444179534912,0.0,2.385220527648926,0.0,0.1473379880189895,4.242649555206299,0.7816272377967834,0.1933512687683105,1.0,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.1686621755361557,-6.2025957107543945
GLGGGCDIWVEYRY-UHFFFAOYSA-N,GLGGGCDIWVEYRY,CC(C)c1ccc(NC(=O)c2cc(Br)ccc2Br)cc1,geom_drugs,True,batch6,-5.01012659072876,0.2568001747131347,2.828176736831665,3.710303544998169,2.3530728816986084,0.990078866481781,1.0,1.0,0.6000000238418579,0.0,2.201000213623047,0.0,0.0,4.22997522354126,0.3714039027690887,0.0,1.0,0.0,0.0,11.0,21.0,2.0,1.0,0.0,0.1345521062612533,-5.01012659072876
GLGNCWRNFKYAJB-UHFFFAOYSA-N,GLGNCWRNFKYAJB,Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2)nc1,geom_drugs,True,batch6,-5.453232288360596,0.3065476715564728,0.424593061208725,1.6446866989135742,3.3881616592407227,0.838422954082489,1.0,0.9670400023460388,0.8888888955116272,0.0,2.3715522289276123,0.0,0.0,1.7678922414779663,0.3614444136619568,0.0,1.0,0.0,0.0,1.0,17.0,4.0,1.0,0.0,0.1296740919351577,-5.453232288360596
GLIPOXGSPUGDQO-UHFFFAOYSA-N,GLIPOXGSPUGDQO,Cc1cc(C)c(NC(=O)Nc2ccccc2C)c(Cl)c1,geom_drugs,True,batch6,-5.308684825897217,0.2838149964809418,3.176831007003784,3.871282815933227,1.77480149269104,0.942824363708496,1.0,0.9711086750030518,0.6499999761581421,0.0,2.1296842098236084,0.0,0.0425194390118122,3.367086410522461,0.4758658111095428,0.0428172387182712,0.4476852715015411,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.1847971528768539,-5.308684825897217
GLQZENBZZYOGTK-UHFFFAOYSA-N,GLQZENBZZYOGTK,CCC(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,geom_drugs,True,batch6,-4.885870456695557,0.274923026561737,3.66255521774292,3.2911503314971924,2.200317621231079,0.9064372777938844,1.0,0.9014156460762024,0.550000011920929,0.0,2.2486729621887207,0.0,0.0002335273602511,6.803168773651123,0.2881075441837311,0.0119938869029283,0.2316192537546157,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.1527867764234542,-4.885870456695557
GLRJYEQAQWEQIO-UHFFFAOYSA-N,GLRJYEQAQWEQIO,Cc1nc2ccc(NC(=S)N3CCC(C)CC3)cc2nc1C,geom_drugs,True,batch6,-6.084152698516846,0.2419575750827789,1.6459611654281616,2.891291379928589,2.7871809005737305,1.0562866926193235,1.0,1.0,0.7727272510528564,1.0,2.09869122505188,0.0,0.0,4.855581283569336,0.2645227611064911,0.0,0.8041820526123047,0.0,0.0,10.0,23.0,4.0,2.0,0.0,0.2954193353652954,-6.084152698516846
GLTLJCTYZPHAOU-UHFFFAOYSA-N,GLTLJCTYZPHAOU,CC(=O)Nc1sc2c(c1CN1CCN(C)CC1)CCCC2,geom_drugs,True,batch6,-5.096469402313232,0.2704731822013855,4.097994804382324,3.9530394077301025,0.7975547909736633,1.0476845502853394,1.0,1.0,0.5714285969734192,1.0,1.877159118652344,0.0,0.0625474452972412,3.347007989883423,0.0,0.1257725805044174,0.9867047667503356,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.1587293148040771,-5.096469402313232
GLVLSSZNTVHYRE-UHFFFAOYSA-N,GLVLSSZNTVHYRE,Cc1ccc(C)c(N(Cc2ccccc2F)S(C)(=O)=O)c1,geom_drugs,True,batch6,-6.236534595489502,0.2575942277908325,2.857414722442627,3.8902676105499263,1.9021692276000977,0.9836559295654296,1.0,0.9698926210403442,0.7142857313156128,0.0,2.198745012283325,0.0,0.0,3.86795973777771,0.0,0.0,0.7309128642082214,0.0,0.0,6.0,18.0,3.0,0.0,0.0,0.4598357081413269,-6.236534595489502
GLYFDHRNAYDSSU-VGOFMYFVSA-N,GLYFDHRNAYDSSU,O=C(N/N=C/c1ccc(Br)s1)c1ccccn1,geom_drugs,True,batch6,-4.902146339416504,0.3361683189868927,2.1215262413024902,3.2882237434387207,1.9648070335388184,0.7776917815208435,0.9480609893798828,0.59416264295578,0.7058823704719543,0.0,2.1612870693206787,0.0,0.0,3.673805475234986,0.4835414886474609,0.0,0.6475886106491089,0.0,0.0,3.0,10.0,4.0,0.0,0.0,0.1426352113485336,-4.902146339416504
GMBAOUBLIFVPAH-UHFFFAOYSA-O,GMBAOUBLIFVPAH,Cc1cc([NH2+]c2ccc3c(c2)OCCO3)c2cc(Cl)ccc2n1,geom_drugs,True,batch6,-6.093364715576172,0.2548378109931946,3.3439230918884277,3.844269990921021,1.6755679845809937,1.0096917152404783,1.0,0.9711086750030518,0.5652173757553101,0.0,2.1388375759124756,0.0,8.657681610202417e-05,8.423332214355469,0.0830222442746162,0.1587329804897308,0.1561999768018722,0.0,0.0,6.0,19.0,3.0,3.0,0.0,0.126711905002594,-6.093364715576172
GMCVYRQDJDRNOY-UHFFFAOYSA-N,GMCVYRQDJDRNOY,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1ccco1,geom_drugs,True,batch6,-5.454503536224365,0.301647275686264,0.5382315516471863,1.8029099702835083,3.288254737854004,0.8389104008674622,1.0,1.0,0.8999999761581421,1.0,1.9537982940673828,0.0,0.0119805047288537,3.187878370285034,0.7915819883346558,0.0119809443131089,0.3680788874626159,0.0,0.0,9.0,21.0,5.0,2.0,0.0010000000474974,0.1665319055318832,-5.454503536224365
GMGCTYFZJPQQNA-UHFFFAOYSA-N,GMGCTYFZJPQQNA,COc1ccccc1CC(=O)Nc1ncc(C)s1,geom_drugs,True,batch6,-5.196640968322754,0.3117340207099914,0.3171170353889465,1.4936093091964722,3.246100425720215,0.8299928307533264,1.0,1.0,0.9444444179534912,0.0,2.3270809650421143,0.0,0.0,0.9785699248313904,0.8265982270240784,0.0,1.0,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.2098664194345474,-5.196640968322754
GNCXAVSTKVWZCH-UHFFFAOYSA-N,GNCXAVSTKVWZCH,CCN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch6,-5.600668430328369,0.3077997267246246,0.6910293102264404,1.2640197277069092,3.2381205558776855,0.967598557472229,1.0,1.0,0.7894737124443054,0.0,2.1793360710144043,0.0,0.1063794195652008,4.122952461242676,0.4868813455104828,0.1316270381212234,1.0,0.0,0.0,5.0,20.0,3.0,3.0,0.0,0.2141126245260238,-5.600668430328369
GNFKKJQYSSAUIR-UHFFFAOYSA-N,GNFKKJQYSSAUIR,O=C(CC(=O)c1ccccc1O)c1cccc(F)c1,geom_drugs,True,batch6,-6.1370368003845215,0.3304496705532074,0.3530729115009308,1.4932361841201782,3.3101000785827637,0.8024373054504395,1.0,1.0,0.9473684430122375,0.0,2.1777563095092773,0.0,0.0,4.259030342102051,0.3276599645614624,0.0,1.0,0.0,0.0,3.0,22.0,3.0,1.0,0.0,0.173525869846344,-6.1370368003845215
GNJDVXPUAFNLMH-UHFFFAOYSA-N,GNJDVXPUAFNLMH,CCOP(=O)(c1ccccc1)C1(O)CCCCC1,geom_drugs,True,batch6,-4.003747463226318,0.2627092897891998,3.686789035797119,4.657078742980957,1.965004801750183,0.9128888845443726,1.0,0.7279486656188965,0.5555555820465088,1.0,2.036801338195801,0.0,0.0,4.425526142120361,0.3410464525222778,0.0,0.8614826798439026,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1414368450641632,-4.003747463226318
GNTOWMPKVJTUBJ-UHFFFAOYSA-N,GNTOWMPKVJTUBJ,OCCN(Cc1ccccc1)Cc1ccc(F)c(F)c1,geom_drugs,True,batch6,-6.090381145477295,0.3249213397502899,3.466420412063598,3.1490166187286377,0.8216927647590637,0.9128602147102356,1.0,1.0,0.6499999761581421,1.0,1.7391571998596191,0.0,0.1382289081811905,2.6595845222473145,0.7691836357116699,0.1486988812685012,1.0,0.0,0.0,7.0,20.0,1.0,1.0,0.0,0.1295336633920669,-6.090381145477295
GNUQRBYVCIMPBV-UHFFFAOYSA-N,GNUQRBYVCIMPBV,Clc1cccc(OCCCN2CCCC2)c1Cl,geom_drugs,True,batch6,-5.847890377044678,0.2941229343414306,2.1666064262390137,3.6791605949401855,2.5546817779541016,0.8671254515647888,1.0,1.0,0.7647058963775635,0.0,2.353029727935791,0.0,0.0070258011110126,6.254898548126221,0.2570171654224396,0.1448701471090316,1.0,0.0,0.0,5.0,21.0,1.0,1.0,0.0,0.1628238260746002,-5.847890377044678
GNYVZJXAVMJYCL-UHFFFAOYSA-N,GNYVZJXAVMJYCL,Clc1ccccc1CN1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch6,-5.724817276000977,0.3070661723613739,2.99186110496521,2.9952659606933594,1.1337521076202393,1.037333369255066,1.0,1.0,0.6666666865348816,0.0,2.238863229751587,0.0,0.1204754933714866,2.53833532333374,0.7161222100257874,0.1344102174043655,1.0,0.0,0.0,7.0,26.0,1.0,1.0,0.0,0.1675528734922409,-5.724817276000977
GOGQDCIJVVABFA-UHFFFAOYSA-N,GOGQDCIJVVABFA,O=C1CN(C(=O)c2ccccc2F)C(c2ccc(F)cc2)c2cc(F)ccc2N1,geom_drugs,True,batch6,-5.396242141723633,0.2501225173473358,4.406214237213135,4.628150939941406,1.0042247772216797,1.176974892616272,1.0,0.8961308598518372,0.4137931168079376,0.0,2.2425436973571777,0.0,0.0,3.4645040035247803,0.4327665865421295,0.0,0.8218174576759338,0.0,0.0,7.0,17.0,2.0,1.0,0.0,0.3042070269584656,-5.396242141723633
GONVYAOQFZRFPH-UHFFFAOYSA-N,GONVYAOQFZRFPH,c1ccc(-c2ccc(CN3CCSCC3)cc2)cc1,geom_drugs,True,batch6,-6.189899921417236,0.3292010426521301,0.0773689225316047,1.7966392040252686,3.356578826904297,0.9311541318893432,1.0,1.0,0.7894737124443054,0.0,2.376681327819824,0.0,0.1371461004018783,3.016490936279297,0.3203477263450622,0.138305589556694,0.9048383831977844,0.0,0.0,7.0,25.0,1.0,1.0,0.0,0.1249362677335739,-6.189899921417236
GOVPZEAQRYNQLF-UHFFFAOYSA-N,GOVPZEAQRYNQLF,O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(F)cc1,geom_drugs,True,batch6,-6.399053573608398,0.2501353919506073,2.8099491596221924,3.509169578552246,1.6481077671051023,0.9663369059562684,1.0,1.0,0.7142857313156128,1.0,1.8652501106262207,0.0,0.0,4.898687839508057,0.2819039225578308,0.0,0.5889794826507568,0.0,0.0,8.0,27.0,2.0,0.0,0.0,0.1652276515960693,-6.399053573608398
GOVWOKSKFSBNGD-UHFFFAOYSA-N,GOVWOKSKFSBNGD,CCOc1cc(NC(C)=O)ccc1C(=O)OC,geom_drugs,True,batch6,-5.334495544433594,0.3640629053115845,2.0026915073394775,1.5294615030288696,2.777756452560425,0.7858924865722656,1.0,1.0,0.8235294222831726,0.0,2.1662890911102295,0.0,0.047259259968996,3.1429240703582764,0.0,0.0472977645695209,0.5957126021385193,1.0,0.7421051859855652,12.0,21.0,4.0,3.0,0.0617333315312862,0.4184586703777313,-5.334495544433594
GPBSBDSLSDUSOK-UHFFFAOYSA-N,GPBSBDSLSDUSOK,CCN1CCN(c2nc(C)nc3c2sc(=S)n3C)CC1,geom_drugs,True,batch6,-5.150481700897217,0.21063993871212,4.179746627807617,3.3038716316223145,2.2305333614349365,0.9766021370887756,0.8062445521354675,0.4466391503810882,0.5,0.0,2.24880051612854,0.0,0.001163235399872,7.5388383865356445,0.5506607890129089,0.1287129521369934,0.2719059288501739,0.0,0.0,3.0,8.0,3.0,2.0,0.0,0.1768837869167328,-5.150481700897217
GPGODZUAJFJQAG-UHFFFAOYSA-N,GPGODZUAJFJQAG,CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1CC(C)(C)CC2=O,geom_drugs,True,batch6,-6.414170265197754,0.2271100431680679,4.17708683013916,4.312130928039551,0.8965575098991394,1.0842150449752808,0.8977673649787903,0.8718238472938538,0.4399999976158142,1.0,1.8974192142486572,0.0,0.025724921375513,2.672701835632324,0.6784688234329224,0.0275766942650079,1.0,1.0,0.2479292899370193,4.0,16.0,0.0,2.0,0.0,0.1906671524047851,-6.414170265197754
GPQUXOUXTPZOCO-UHFFFAOYSA-N,GPQUXOUXTPZOCO,C=CCc1cc(Cl)ccc1OCCn1ccnc1,geom_drugs,True,batch6,-6.068227767944336,0.3676073253154754,0.1645330190658569,1.8364334106445312,3.3831915855407715,0.8577491044998169,1.0,1.0,0.9444444179534912,0.0,2.180647611618042,0.0,0.1598047465085983,4.076026439666748,0.5589854717254639,0.1936027258634567,0.3710634708404541,0.0,0.0,15.0,28.0,3.0,1.0,0.0,0.1290251016616821,-6.068227767944336
GQFZLJRGKIQDLL-UHFFFAOYSA-N,GQFZLJRGKIQDLL,Cc1cc(C)c2c(CN3CCN(C)CC3)cc(=O)oc2c1,geom_drugs,True,batch6,-4.237582683563232,0.2872414886951446,4.203336238861084,3.8620662689208984,0.6898981332778931,0.9933189749717712,1.0,0.953302562236786,0.4761904776096344,0.0,2.410069704055786,0.0,0.0684761404991149,3.8420660495758057,0.5843750238418579,0.0759099349379539,1.0,0.0,0.0,2.0,22.0,2.0,1.0,0.0,0.1052979901432991,-4.237582683563232
GQOJNANEHBJQSV-UHFFFAOYSA-N,GQOJNANEHBJQSV,S=C(NCc1ccccn1)Nc1ccc(Br)cc1Cl,geom_drugs,True,batch6,-5.632052421569824,0.2715206742286682,2.5206708908081055,3.8763718605041504,2.193890333175659,0.9167311787605286,1.0,0.8454599976539612,0.6842105388641357,0.0,2.103041410446167,0.0,0.0,3.7121102809906006,0.0,0.0,0.6950538158416748,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.173931673169136,-5.632052421569824
GRBAKSLVUDVPCZ-GQCTYLIASA-O,GRBAKSLVUDVPCZ,C[NH+]1CCCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch6,-6.3324198722839355,0.2796171009540558,1.1590932607650757,0.9564625024795532,2.5415780544281006,0.9989103674888612,1.0,1.0,0.75,0.0,2.2716052532196045,0.0,0.0528720021247863,4.193082332611084,0.0,0.1353107839822769,1.0,0.0,0.0,7.0,24.0,3.0,1.0,0.0,0.1515707671642303,-6.3324198722839355
GRHJWSCCVQIJAK-UHFFFAOYSA-N,GRHJWSCCVQIJAK,COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1,geom_drugs,True,batch6,-4.420224189758301,0.2869108617305755,3.6667912006378174,3.285433769226074,0.6953305006027222,0.8757562637329102,1.0,0.8714034557342529,0.6315789222717285,0.0,2.4401605129241943,0.0,0.0,5.171659469604492,0.1637883186340332,0.0,0.8937510848045349,0.0,0.0,7.0,17.0,2.0,1.0,0.0,0.1944473087787628,-4.420224189758301
GRJCSCJLZPJXES-UHFFFAOYSA-N,GRJCSCJLZPJXES,O=S(=O)(c1ccc(Cl)cc1)c1cc(O)ccc1O,geom_drugs,True,batch6,-6.955822467803955,0.3191728889942169,0.0690435543656349,1.797090768814087,3.3919875621795654,0.790652334690094,1.0,1.0,0.9444444179534912,2.0,1.620783805847168,0.0,0.0,3.4700238704681396,0.2595964670181274,0.0,0.298219621181488,1.0,0.9416160583496094,10.0,18.0,4.0,2.0,0.2433333396911621,0.6303640604019165,-6.955822467803955
GRPCZFMZJNESBJ-UHFFFAOYSA-N,GRPCZFMZJNESBJ,O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch6,-5.857049942016602,0.2810450494289398,3.634842157363891,3.233372926712036,0.5855535268783569,0.866953432559967,1.0,0.8454599976539612,0.6499999761581421,1.0,1.9958471059799192,0.0,0.0,4.468789577484131,0.3776580095291137,0.0,0.7617353200912476,0.0,0.0,9.0,16.0,4.0,3.0,0.0,0.1543668061494827,-5.857049942016602
GRRMYNPKPCAPRC-UHFFFAOYSA-N,GRRMYNPKPCAPRC,O=C(CC1CCCCC1)NCc1ccccc1Cl,geom_drugs,True,batch6,-5.959597110748291,0.2742511034011841,1.9074392318725584,2.9368159770965576,2.093264102935791,0.9081290364265442,1.0,1.0,0.7777777910232544,0.0,2.282539129257202,0.0,0.0,3.333494186401367,0.0,0.0,0.5688912272453308,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.355832040309906,-5.959597110748291
GSJAZOQOBWDOOP-UHFFFAOYSA-N,GSJAZOQOBWDOOP,O=C1NCCCC1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch6,-6.329862594604492,0.2965748310089111,1.7677682638168335,2.9699528217315674,2.9139058589935303,0.8385949730873108,1.0,1.0,0.75,1.0,2.089801788330078,0.0,0.000289326562779,6.691274166107178,0.1779437363147735,0.0121848955750465,0.6725382208824158,0.0,0.0,3.0,20.0,4.0,2.0,0.0,0.1674563884735107,-6.329862594604492
GSJKSAXRWCGEOK-UHFFFAOYSA-N,GSJKSAXRWCGEOK,CC(C)(C)NC(=S)NC(=O)C12CCC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-6.487895488739014,0.2412360310554504,2.895909070968628,3.8116064071655273,2.9082107543945312,1.0784229040145874,1.0,1.0,0.6666666865348816,1.0,1.974520802497864,0.0,0.0,4.30391263961792,0.2515909075736999,0.0,0.5173404216766357,0.0,0.0,9.0,29.0,2.0,2.0,0.0,0.1785971820354461,-6.487895488739014
GSRQZYMOIWRXKG-UHFFFAOYSA-N,GSRQZYMOIWRXKG,Cc1nc2ccccc2c(=O)n1NC(=O)C1CC1C,geom_drugs,True,batch6,-6.445296764373779,0.2928280532360077,1.318154215812683,1.3526313304901123,3.1043970584869385,0.8447598814964294,1.0,0.9192217588424684,0.7894737124443054,1.0,1.9395513534545896,0.0,0.0,1.39226233959198,0.6239562034606934,0.0,1.0,1.0,0.999777853488922,6.0,17.0,5.0,0.0,0.066500000655651,0.1956877708435058,-6.445296764373779
GTGKRELIYKLBLP-UHFFFAOYSA-N,GTGKRELIYKLBLP,CCCN1CCN(C(=S)Nc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch6,-4.687471389770508,0.2494838833808899,3.2827365398406982,4.391382694244385,1.9335068464279177,1.0326881408691406,1.0,1.0,0.5909090638160706,1.0,2.0396461486816406,0.0,0.0141415307298302,4.902223587036133,0.0,0.0583613701164722,0.279087096452713,0.0,0.0,8.0,23.0,3.0,3.0,0.0,0.1395663470029831,-4.687471389770508
GTIPOTZCGMMSEG-UHFFFAOYSA-N,GTIPOTZCGMMSEG,CN1CCc2[nH]c3ccc(C(=O)NN)cc3c2C1,geom_drugs,True,batch6,-7.011589050292969,0.339106947183609,1.7431176900863647,1.7699071168899536,2.854652404785156,0.8067383766174316,1.0,0.9410965442657472,0.8333333134651184,1.0,1.7552260160446167,0.0,0.0483174286782741,5.342379093170166,0.4259498715400696,0.1522067189216613,0.1301302164793014,0.0,0.0,3.0,16.0,4.0,1.0,0.1886666715145111,0.1282222867012024,-7.011589050292969
GTIRIHGUGCXBFH-UHFFFAOYSA-N,GTIRIHGUGCXBFH,CC(C)(C)c1ccccc1NC(=S)NCc1ccccc1,geom_drugs,True,batch6,-5.882910251617432,0.2525566816329956,3.1692681312561035,3.971013307571411,1.787935733795166,1.0429247617721558,1.0,0.8973469734191895,0.5714285969734192,0.0,2.100874423980713,0.0,0.0,3.6664888858795166,0.3529833257198334,0.0,0.909796953201294,0.0,0.0,12.0,18.0,2.0,2.0,0.0,0.1722838282585144,-5.882910251617432
GTLHXYRHGPVLGD-UHFFFAOYSA-N,GTLHXYRHGPVLGD,CN1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch6,-5.947790622711182,0.2770643532276153,0.3100262880325317,1.50452721118927,3.158674955368042,0.9232114553451538,1.0,1.0,0.8947368264198303,0.0,2.3580000400543213,0.0,0.0165295470505952,5.600954055786133,0.2999539077281952,0.1396922320127487,0.6592531204223633,0.0,0.0,4.0,21.0,4.0,2.0,0.0,0.1577839702367782,-5.947790622711182
GTOXAMZVMQGAKT-ZHACJKMWSA-N,GTOXAMZVMQGAKT,O=C(/C=C/c1ccccc1Cl)NCc1ccccc1,geom_drugs,True,batch6,-5.468706130981445,0.2827443182468414,2.703529119491577,3.729911804199219,2.925192356109619,0.8853620290756226,1.0,0.9711086750030518,0.6315789222717285,0.0,2.3821277618408203,0.0,0.0,3.288368225097656,0.0,0.0,0.5933307409286499,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1718077361583709,-5.468706130981445
GTSZOALKUXJYBO-ZDUSSCGKSA-N,GTSZOALKUXJYBO,CCN1C(=S)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,geom_drugs,True,batch6,-5.360464572906494,0.1841230988502502,4.426026344299316,4.981734752655029,1.3412556648254397,0.9697490930557252,0.6967204213142395,0.6967204213142395,0.380952388048172,0.0,2.1442010402679443,0.0,0.0007951008155941,6.860203266143799,0.0,0.0452921204268932,0.1689050197601318,0.0,0.0,2.0,13.0,0.0,2.0,0.0,0.1426127552986145,-5.360464572906494
GUANMYOBVNIING-UHFFFAOYSA-N,GUANMYOBVNIING,CN1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1,geom_drugs,True,batch6,-6.343515872955322,0.2624627947807312,2.183468818664551,2.095930337905884,2.966240882873535,1.1159570217132568,1.0,1.0,0.7083333134651184,0.0,2.140054702758789,0.0,0.0264966618269681,5.161191940307617,0.1252375245094299,0.1386197060346603,0.2198501378297805,0.0,0.0,5.0,25.0,4.0,2.0,0.0,0.2095569670200348,-6.343515872955322
GUHSDYKJSKLWJF-UHFFFAOYSA-N,GUHSDYKJSKLWJF,N#CCc1nn(-c2ccccc2)c(N)c1C#N,geom_drugs,True,batch6,-5.825085639953613,0.3824168741703033,3.6030023097991943,4.508005142211914,2.0854597091674805,0.723612904548645,1.0,0.7935730814933777,0.7058823704719543,1.0,2.089846134185791,0.0,0.0,5.977700710296631,0.2628735899925232,0.0,0.478058248758316,0.0,0.0,2.0,14.0,3.0,1.0,0.3142000138759613,0.124139092862606,-5.825085639953613
GUJWAXMUGHECFO-XNTDXEJSSA-N,GUJWAXMUGHECFO,O=C(N/N=C/C1CCCCC1)c1ccccn1,geom_drugs,True,batch6,-6.001098155975342,0.3204704225063324,2.679084062576294,3.837946653366089,2.5625252723693848,0.8024085760116577,1.0,0.927359104156494,0.6470588445663452,1.0,1.885838508605957,0.0,0.0,4.439291954040527,0.2651644647121429,0.0,0.350614458322525,0.0,0.0,10.0,21.0,3.0,0.0,0.0,0.1709003895521164,-6.001098155975342
GUNZDCMPLFKZOR-UHFFFAOYSA-N,GUNZDCMPLFKZOR,O=C(NC1CCCC1)c1cc(=O)[nH]c2ccccc12,geom_drugs,True,batch6,-4.919906139373779,0.2927843034267425,3.7110636234283447,3.0149147510528564,1.5063486099243164,0.8478853106498718,0.9669330716133118,0.8235852122306824,0.5263158082962036,0.0,2.210918664932251,0.0,0.0,2.295703887939453,0.5504459738731384,0.0,0.6705238819122314,1.0,0.3221723437309265,5.0,17.0,2.0,1.0,0.0163333341479301,0.1328448504209518,-4.919906139373779
GUOULBGJUKMEJG-UHFFFAOYSA-N,GUOULBGJUKMEJG,CCn1ccc(C(=O)Nc2ccccc2SC)n1,geom_drugs,True,batch6,-6.135953426361084,0.3008577227592468,0.6195347309112549,2.2004973888397217,2.956817150115967,0.8482294082641602,1.0,1.0,0.9444444179534912,0.0,2.2693119049072266,0.0,0.0,2.310184955596924,0.0241575092077255,0.0,0.8167370557785034,0.0,0.0,4.0,20.0,4.0,1.0,0.0,0.1870393753051757,-6.135953426361084
GUPZBIGQCYROAY-UHFFFAOYSA-N,GUPZBIGQCYROAY,C=CCNC(=O)Nc1ccc2oc(C)nc2c1,geom_drugs,True,batch6,-5.135650157928467,0.3773437440395355,2.313920497894287,1.719163417816162,1.7955079078674316,0.7520573735237122,1.0,0.8195165395736694,0.7647058963775635,1.0,1.963835597038269,0.0,0.0393362343311309,3.8441720008850098,0.6867939233779907,0.0436361320316791,0.5533933043479919,0.0,0.0,4.0,15.0,4.0,3.0,0.0954666659235954,0.1425203531980514,-5.135650157928467
GUURNUUYOORXRM-WJDWOHSUSA-N,GUURNUUYOORXRM,N#C/C(=C/c1ccccc1)C(=O)NCc1ccccc1,geom_drugs,True,batch6,-4.990023136138916,0.2761855721473694,3.586482286453247,4.557108402252197,2.679283618927002,0.8948243856430054,0.9888078570365906,0.8454599976539612,0.550000011920929,0.0,2.1939940452575684,0.0,0.0,4.398582458496094,0.3034427464008331,0.0,0.3901204168796539,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.1333216875791549,-4.990023136138916
GUYBVLYAQQGDQY-UHFFFAOYSA-N,GUYBVLYAQQGDQY,Cc1ccc(C(=O)NC(N2CCCC2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch6,-5.318676948547363,0.2519808113574981,3.562817335128784,3.602262496948242,1.358563780784607,1.0099211931228638,0.9888078570365906,0.8454599976539612,0.550000011920929,0.0,2.1774067878723145,0.0,0.0,3.625433444976806,0.4232380092144012,0.0,0.7657424807548523,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1443105638027191,-5.318676948547363
GVCRVIWLIVSDJW-UHFFFAOYSA-N,GVCRVIWLIVSDJW,O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccco1,geom_drugs,True,batch6,-5.947942733764648,0.2843869626522064,3.1493256092071533,4.077605247497559,2.2358994483947754,0.8602724075317383,1.0,0.9589627385139464,0.6499999761581421,1.0,1.9658615589141848,0.0,0.0,5.698896884918213,0.279191255569458,0.0,0.3496589660644531,0.0,0.0,7.0,18.0,3.0,3.0,0.0070000002160668,0.1566566824913025,-5.947942733764648
GVIXIGMFCWFWJS-UHFFFAOYSA-N,GVIXIGMFCWFWJS,O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)s1,geom_drugs,True,batch6,-5.69357967376709,0.3064618110656738,2.577207565307617,4.096285820007324,2.4858815670013428,0.8385663032531738,1.0,0.8454599976539612,0.6842105388641357,0.0,2.2295660972595215,0.0,0.0,4.69702672958374,0.2742461860179901,0.0,0.3639803230762481,0.0,0.0,3.0,16.0,4.0,2.0,0.0,0.1286450326442718,-5.69357967376709
GVOPYDWCVPDXKU-UHFFFAOYSA-N,GVOPYDWCVPDXKU,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,-5.403034210205078,0.28656005859375,3.619583129882813,3.906985521316528,1.055645227432251,0.8633691668510437,0.9749765992164612,0.7198113203048706,0.6000000238418579,0.0,2.1925227642059326,0.0,0.0,4.317072868347168,0.2717249095439911,0.0,0.817363977432251,0.0,0.0,5.0,13.0,4.0,3.0,0.0,0.1253167241811752,-5.403034210205078
GVPPDDXIRDEOQT-UHFFFAOYSA-N,GVPPDDXIRDEOQT,COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1,geom_drugs,True,batch6,-4.232622146606445,0.2718340456485748,3.568317413330078,4.935956001281738,2.348398447036743,0.8740931749343872,0.9766618609428406,0.7457547783851624,0.5789473652839661,1.0,1.9436644315719604,0.0,0.0,4.462663650512695,0.2970778346061706,0.0,0.2217788398265838,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.1278478950262069,-4.232622146606445
GVUYYZWLSFEMFT-UHFFFAOYSA-N,GVUYYZWLSFEMFT,O=C1CN(S(=O)(=O)c2ccccc2C(F)(F)F)CCN1,geom_drugs,True,batch6,-4.212893009185791,0.2427385002374649,4.348733901977539,5.248012542724609,1.811355710029602,0.8378781080245972,0.7431105375289917,0.4507078230381012,0.4000000059604645,0.0,2.516185522079468,0.0,0.0001915063185151,6.91616153717041,0.2150725126266479,0.012094815261662,0.5338330864906311,0.0,0.0,1.0,10.0,3.0,1.0,0.0648000016808509,0.1504037827253341,-4.212893009185791
GWASMUQLLWRMND-UHFFFAOYSA-N,GWASMUQLLWRMND,C=CCNC(=O)COc1cc(C)cc(C)c1C,geom_drugs,True,batch6,-1.843875765800476,0.3032906949520111,1.9846200942993164,3.333627223968506,2.485011339187622,0.8439570069313049,1.0,1.0,0.7647058963775635,0.0,2.318145275115967,0.0,0.0,1.9518321752548216,0.1508030146360397,0.0,0.6809706687927246,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1954038888216018,-1.843875765800476
GWGAGRASMJECQT-UHFFFAOYSA-N,GWGAGRASMJECQT,Cn1cccc1C(=O)C(=O)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch6,-5.9769415855407715,0.2971971035003662,1.3642568588256836,3.025094985961914,2.563760757446289,0.8549103736877441,1.0,1.0,0.8421052694320679,0.0,2.2162435054779053,0.0,0.0,3.026633977890014,0.0,0.0,0.5845209360122681,0.0,0.0,4.0,18.0,4.0,1.0,0.0,0.1640975028276443,-5.9769415855407715
GWMWOXZHEHPRGN-UHFFFAOYSA-N,GWMWOXZHEHPRGN,COc1ccccc1CNC(=O)c1ccc(Br)o1,geom_drugs,True,batch6,-5.7494587898254395,0.3126790225505829,0.6353189945220947,1.9996352195739744,3.1882641315460205,0.82850182056427,1.0,1.0,0.9444444179534912,0.0,2.225649833679199,0.0,0.0,2.699059009552002,0.7053539752960205,0.0,0.6863023042678833,0.0,0.0,9.0,23.0,4.0,3.0,0.0,0.270064502954483,-5.7494587898254395
GWWMHBPEAPAKET-LCYFTJDESA-N,GWWMHBPEAPAKET,Cc1ccc(N=C2NC(=O)S/C2=C\c2ccco2)cc1,geom_drugs,True,batch6,-5.201867580413818,0.3100607097148895,3.66961669921875,2.9257638454437256,0.920139491558075,0.8754695057868958,1.0,1.0,0.6499999761581421,0.0,2.2929952144622803,0.0,0.0511555224657058,3.917182683944702,0.7795001268386841,0.0581751428544521,0.2751138508319855,0.0,0.0,8.0,19.0,2.0,1.0,0.0,0.1231140121817588,-5.201867580413818
GXJHMBNEICRXTQ-UHFFFAOYSA-N,GXJHMBNEICRXTQ,O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1F,geom_drugs,True,batch6,-4.979102611541748,0.294763445854187,3.0529420375823975,2.2531795501708984,1.551921010017395,1.0112974643707275,1.0,0.9439491033554076,0.6363636255264282,0.0,2.228721857070923,0.0,0.0891181007027626,3.4351210594177246,0.6241896748542786,0.0903583094477653,0.6875954270362854,0.0,0.0,1.0,16.0,2.0,0.0,0.0,0.1916523575782776,-4.979102611541748
GXKHEWGQIZFJCT-UHFFFAOYSA-N,GXKHEWGQIZFJCT,CCN(CC)c1c(-c2ccccc2)c2cc(C)ccc2[nH]c1=O,geom_drugs,True,batch6,-3.725592613220215,0.1509281247854232,5.552298069000244,5.869351387023926,1.0213191509246826,1.073548436164856,0.598231315612793,0.598231315612793,0.260869562625885,0.0,2.1918740272521973,0.0,0.0,7.388904571533203,0.3387096524238586,0.0,0.3820995092391968,0.0,0.0,4.0,11.0,0.0,1.0,0.0,0.2158304154872894,-3.725592613220215
GXKNSJVGSMLSLT-UHFFFAOYSA-N,GXKNSJVGSMLSLT,C=CC(=O)Nc1sc2c(c1C(N)=O)CCCC2,geom_drugs,True,batch6,-4.764892578125,0.2947510778903961,4.350452899932861,4.499664783477783,0.929589033126831,0.7881290316581726,0.8946557641029358,0.520400881767273,0.6470588445663452,2.0,1.7403558492660522,0.0,0.0,4.706738471984863,0.2314335256814956,0.0,0.9066264629364014,0.0,0.0,3.0,9.0,4.0,2.0,0.203166663646698,0.2585188448429107,-4.764892578125
GXPNSFDRGMRUJM-UHFFFAOYSA-N,GXPNSFDRGMRUJM,COc1ccccc1NC(=O)Nc1cccnc1,geom_drugs,True,batch6,-5.473278522491455,0.3419162034988403,1.529596209526062,2.7480249404907227,3.003880262374878,0.7856343984603882,1.0,1.0,0.8333333134651184,1.0,1.8967058658599856,0.0,0.019826803356409,2.618678569793701,0.0,0.0431492738425731,0.6537306904792786,0.0,0.0,8.0,19.0,4.0,3.0,0.0433333329856395,0.1782344728708267,-5.473278522491455
GYGSTSMEKSTQLN-UHFFFAOYSA-N,GYGSTSMEKSTQLN,Cc1ccc2c(C(=O)CN3CCCCC3)c(C)[nH]c2c1,geom_drugs,True,batch6,-6.1492085456848145,0.2817376554012298,0.7137150168418884,2.385823011398315,3.0449228286743164,0.9590537548065186,1.0,1.0,0.8500000238418579,1.0,1.9352972507476809,0.0,0.0674214586615562,3.2832746505737305,0.0978433936834335,0.1350768953561782,0.3976899683475494,0.0,0.0,9.0,26.0,3.0,2.0,0.0,0.1990815848112106,-6.1492085456848145
GYPDAKCLDBDSFN-UHFFFAOYSA-N,GYPDAKCLDBDSFN,COC(=O)c1ccccc1NC(=S)N1CCOCC1,geom_drugs,True,batch6,-3.8345699310302734,0.255580872297287,4.643067359924316,3.4022254943847656,1.3235031366348269,0.8826953172683716,0.8687592148780823,0.5763565301895142,0.4736842215061188,0.0,2.136141777038574,0.0,0.0100571746006608,5.691259860992432,0.9085068702697754,0.0474596582353115,0.1529473066329956,1.0,0.7858923077583313,14.0,13.0,3.0,4.0,0.0,0.161008670926094,-3.8345699310302734
GYQQNUGUMXRQHA-UHFFFAOYSA-N,GYQQNUGUMXRQHA,O=C(c1ccc(F)cc1)N1C2CCC1CC(O)(c1ccccc1F)C2,geom_drugs,True,batch6,-6.329118728637695,0.2411981374025344,4.088474273681641,5.425704479217529,2.4623026847839355,1.0798853635787964,1.0,1.0,0.5600000023841858,1.0,2.0675532817840576,0.0,0.0,7.119763374328613,0.0,0.0,0.2312905937433242,0.0,0.0,7.0,22.0,1.0,1.0,0.0,0.2131280899047851,-6.329118728637695
GYQYYSLJMFFRTC-UHFFFAOYSA-N,GYQYYSLJMFFRTC,Cc1ccc2c(CN3CC(C)CC(C)C3)cc(=O)oc2c1,geom_drugs,True,batch6,-5.040901184082031,0.2653757631778717,4.125303268432617,4.930107116699219,2.1117520332336426,1.0073118209838867,1.0,1.0,0.6190476417541504,0.0,2.2823424339294434,0.0,0.0230333898216485,5.258955955505371,0.3229540586471557,0.0664712786674499,0.8667857050895691,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1884122192859649,-5.040901184082031
GZDKINYEFGXWJI-UHFFFAOYSA-N,GZDKINYEFGXWJI,Cc1nc2ccc(NC(=S)N3CCCC3)cc2nc1C,geom_drugs,True,batch6,-5.310052394866943,0.2557165324687958,2.070601224899292,1.1644290685653689,1.745352029800415,0.9383226037025452,1.0,1.0,0.699999988079071,1.0,2.0480401515960693,0.0,0.0,3.873433113098145,0.679240882396698,0.0,0.1978261917829513,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.145466610789299,-5.310052394866943
GZENKSODFLBBHQ-ILSZZQPISA-N,GZENKSODFLBBHQ,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,geom_drugs,True,batch6,-6.376575946807861,0.2400237768888473,2.583191394805908,2.2879202365875244,2.363574504852295,1.2377060651779177,1.0,1.0,0.6800000071525574,1.0,1.9475276470184328,0.0,0.0,3.942564010620117,0.3696178197860718,0.0,0.187416523694992,1.0,0.2633914351463318,17.0,33.0,2.0,1.0,0.0,0.2686934471130371,-6.376575946807861
GZHJDXCKHQLJST-UHFFFAOYSA-N,GZHJDXCKHQLJST,COc1ccccc1C1=NC(c2ccc(F)cc2)N=C1C,geom_drugs,True,batch6,-5.073244094848633,0.2608090043067932,3.397491693496704,3.629465579986572,1.332536697387695,0.9191111326217652,1.0,0.8920621871948242,0.6190476417541504,1.0,2.048663854598999,0.0,0.0,2.464618682861328,0.7688261270523071,0.0,1.0,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.0872299745678901,-5.073244094848633
GZKHVEWXJMRSFD-UHFFFAOYSA-N,GZKHVEWXJMRSFD,Cc1ccc(-n2c(N)c(C(N)=O)sc2=S)cc1,geom_drugs,True,batch6,-5.01982307434082,0.3067903518676758,4.19198751449585,3.178830623626709,1.5308831930160522,0.7869247198104858,0.8591373562812805,0.7716982960700989,0.529411792755127,0.0,2.1849212646484375,0.0,0.0,6.5256524085998535,0.6897147297859192,0.0,0.5493978261947632,0.0,0.0,5.0,15.0,1.0,2.0,0.0584999993443489,0.1773536056280136,-5.01982307434082
GZKKTOQLZKKUAZ-UHFFFAOYSA-N,GZKKTOQLZKKUAZ,O=C(Nc1cccnc1)c1noc2c1CCCC2,geom_drugs,True,batch6,-5.665049076080322,0.3494675755500793,1.4376752376556396,1.3523943424224854,2.3271143436431885,0.7772903442382812,1.0,1.0,0.8333333134651184,0.0,2.316213846206665,0.0,0.0,1.2286779880523682,0.7476091980934143,0.0,1.0,0.0,0.0,9.0,21.0,4.0,2.0,0.1069333329796791,0.1286159306764602,-5.665049076080322
GZLOTHTYTAVNKZ-UHFFFAOYSA-N,GZLOTHTYTAVNKZ,Cc1ccc(NNC(=O)c2c(F)cccc2Cl)cc1Cl,geom_drugs,True,batch6,-6.090037822723389,0.2574886083602905,3.2913448810577393,4.27885627746582,1.8377554416656496,0.8988386988639832,1.0,0.8333140015602112,0.6000000238418579,2.0,1.8555094003677368,0.0,0.0,5.340785980224609,0.2258385121822357,0.0,1.0,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1510011553764343,-6.090037822723389
GZOSMCIZMLWJML-UHFFFAOYSA-N,GZOSMCIZMLWJML,CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12,geom_drugs,True,batch6,-6.407489776611328,0.2400137335062027,3.5570218563079834,4.019768238067627,1.322279453277588,1.2568029165267944,1.0,1.0,0.6538461446762085,1.0,2.02284574508667,0.0,0.0,2.469783306121826,0.763249933719635,0.0,0.487758070230484,0.0,0.0,14.0,36.0,1.0,1.0,0.0,0.193301722407341,-6.407489776611328
GZYUDHXKSRDTIM-UHFFFAOYSA-N,GZYUDHXKSRDTIM,O=C(NC1CCCC1)C1CCC(=O)N1C1CCCC1,geom_drugs,True,batch6,-5.694942474365234,0.255750447511673,3.7023775577545166,4.3834123611450195,2.150557041168213,0.9381791949272156,1.0,1.0,0.6315789222717285,1.0,2.09501051902771,0.0,0.0,5.065984725952148,0.2721769511699676,0.0,0.3402441442012787,0.0,0.0,7.0,24.0,2.0,2.0,0.0,0.3453527688980102,-5.694942474365234
GZZRKHUEVMVVTG-UHFFFAOYSA-N,GZZRKHUEVMVVTG,COc1ccc(NC(=O)C2CCC(=O)N2)cc1,geom_drugs,True,batch6,-5.84759521484375,0.3364314138889313,2.554624080657959,3.9743192195892334,2.2895607948303223,0.7594265341758728,0.9709548354148864,0.7716982960700989,0.6470588445663452,2.0,1.9684183597564695,0.0,0.0,4.76745080947876,0.1831461489200592,0.0,0.7845380902290344,0.0,0.0,4.0,15.0,3.0,2.0,0.0742999985814094,0.1378667056560516,-5.84759521484375
HADUQTYHPKJXOZ-UHFFFAOYSA-N,HADUQTYHPKJXOZ,COc1ccc(NC(=O)N2CCCC2)cc1OC,geom_drugs,True,batch6,-5.076076030731201,0.3177082538604736,2.1773645877838135,3.2305896282196045,2.137525796890259,0.8381075263023376,1.0,1.0,0.7777777910232544,0.0,2.322796106338501,0.0,0.0243808627128601,1.6850746870040894,0.3581508994102478,0.0432738326489925,0.7574495673179626,0.0,0.0,9.0,21.0,3.0,3.0,0.0,0.1459989994764328,-5.076076030731201
HAIOHCJEVXNRSA-UHFFFAOYSA-N,HAIOHCJEVXNRSA,COC(=O)Cc1nc(Nc2ccccc2)sc1C,geom_drugs,True,batch6,-5.560606956481934,0.315210610628128,1.7972235679626465,3.04128360748291,2.1000735759735107,0.8342365622520447,1.0,0.8454599976539612,0.7777777910232544,1.0,1.8443892002105713,0.0,0.0358243286609649,2.2950704097747803,0.4154110848903656,0.0439631417393684,1.0,0.0,0.0,7.0,16.0,4.0,2.0,0.0,0.1428012698888778,-5.560606956481934
HASWXPLKOTWWLU-UHFFFAOYSA-N,HASWXPLKOTWWLU,O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1N1CCCC1,geom_drugs,True,batch6,-4.738106727600098,0.2527928948402405,2.9330825805664062,2.0066611766815186,0.9800621271133424,1.0915555953979492,1.0,1.0,0.6000000238418579,0.0,2.1239354610443115,0.0,0.004136876668781,4.4976019859313965,0.1460625976324081,0.0126042105257511,0.5315417647361755,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.1356028914451599,-4.738106727600098
HAUSGRVPECZHPC-UHFFFAOYSA-N,HAUSGRVPECZHPC,O=C(Nc1ccc(Cl)cc1)C1=Cc2ccccc2OC1,geom_drugs,True,batch6,-5.946398735046387,0.2775634527206421,3.705828905105591,5.079771995544434,2.284578561782837,0.8743225932121277,1.0,0.9192217588424684,0.6499999761581421,1.0,2.00502610206604,0.0,0.0,4.976173400878906,0.2230724543333053,0.0,0.7576047778129578,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1544813811779022,-5.946398735046387
HAWZFOWNEJPNSA-UHFFFAOYSA-N,HAWZFOWNEJPNSA,CC(Oc1ccccc1Cl)C(=O)N1CCCN(C)CC1,geom_drugs,True,batch6,-5.889601707458496,0.2988789081573486,1.1091673374176023,1.5677064657211304,3.0198771953582764,0.9862939119338988,1.0,1.0,0.8500000238418579,0.0,2.269431829452514,0.0,0.0924885347485542,4.391544342041016,0.3822530806064605,0.1318980455398559,0.7211781144142151,0.0,0.0,5.0,30.0,4.0,2.0,0.0,0.1824070662260055,-5.889601707458496
HBBZBPYWCXOEEQ-UHFFFAOYSA-N,HBBZBPYWCXOEEQ,CC(=O)C1=C(O)C=C(c2ccco2)CC1c1ccco1,geom_drugs,True,batch6,-5.514606475830078,0.2759125232696533,3.562502861022949,2.9104254245758057,2.248821973800659,0.8647454977035522,0.9751304388046264,0.9192217588424684,0.550000011920929,1.0,1.6595054864883425,0.0,0.0,4.390455722808838,0.572816789150238,0.0,0.6833125948905945,0.0,0.0,4.0,17.0,1.0,2.0,0.0149166667833924,0.123472198843956,-5.514606475830078
HBDAXRJUCIFMBC-UHFFFAOYSA-N,HBDAXRJUCIFMBC,CC(Oc1ccccc1)C(=O)NC1CCCCCCC1,geom_drugs,True,batch6,-5.633450031280518,0.2552306950092315,1.6019401550292969,2.9588968753814697,2.924058437347412,1.004931926727295,1.0,1.0,0.75,0.0,2.352419137954712,0.0,0.0,2.919572353363037,0.0,0.0,0.7247127890586853,0.0,0.0,3.0,24.0,3.0,1.0,0.0,0.30748450756073,-5.633450031280518
HBHDQNPFGNFTOS-UHFFFAOYSA-O,HBHDQNPFGNFTOS,CC1CCCCC1[NH+]1CCN(C(=O)c2cccc(F)c2)CC1,geom_drugs,True,batch6,-6.683602333068848,0.260555624961853,2.0381908416748047,3.106360912322998,1.9707913398742676,1.0695626735687256,1.0,1.0,0.7272727489471436,0.0,2.310185432434082,0.0,0.0201465785503387,5.244081497192383,0.1382109075784683,0.1145199611783027,0.2404005527496338,0.0,0.0,7.0,26.0,3.0,2.0,0.0,0.4315296709537506,-6.683602333068848
HBINIEROSDFOOR-UHFFFAOYSA-N,HBINIEROSDFOOR,Cc1cc(NC(=O)Nc2ccc(F)c(Cl)c2)no1,geom_drugs,True,batch6,-4.7907304763793945,0.3666918277740478,2.784482002258301,3.636186122894287,1.6552636623382568,0.7656200528144836,0.9942408800125122,0.6460495591163635,0.6666666865348816,1.0,2.0068979263305664,0.0,0.0431403331458568,3.35103702545166,0.4223577976226806,0.0433870702981948,0.49198979139328,0.0,0.0,4.0,12.0,5.0,2.0,0.1193333342671394,0.1709687411785125,-4.7907304763793945
HBIYEOOCMHOAON-UHFFFAOYSA-N,HBIYEOOCMHOAON,Cc1c(Br)cc(C(=O)NCc2ccco2)c(C)c1C,geom_drugs,True,batch6,-5.157554626464844,0.2719672322273254,2.1046745777130127,3.4228932857513428,2.6042027473449707,0.9152688384056092,1.0,1.0,0.7368420958518982,0.0,2.3746225833892822,0.0,0.0,2.77048659324646,0.0,0.0,0.7393595576286316,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1406106203794479,-5.157554626464844
HBMGOHRZTKLBMN-UHFFFAOYSA-N,HBMGOHRZTKLBMN,Nc1cc2c(cc1C(=O)c1cccc(Br)c1)OCCO2,geom_drugs,True,batch6,-5.880555629730225,0.2732712924480438,3.6833629608154297,4.708456039428711,2.727583408355713,0.8841003775596619,1.0,0.8195165395736694,0.6499999761581421,1.0,1.7645679712295532,0.0,0.0,5.100316047668457,0.3375667929649353,0.0,0.7204095125198364,0.0,0.0,3.0,15.0,4.0,3.0,0.0258333329111337,0.1430482268333435,-5.880555629730225
HBYFHURSCVIIAA-UHFFFAOYSA-N,HBYFHURSCVIIAA,Cc1cc(C)c(S(=O)(=O)N(C)c2ccccc2)c(C)c1,geom_drugs,True,batch6,-5.743031978607178,0.2505345344543457,0.2919293642044067,1.7210359573364258,3.34330153465271,0.9639570116996764,1.0,1.0,0.8999999761581421,1.0,2.167111396789551,0.0,0.0,1.960760712623596,0.2293289601802826,0.0,1.0,0.0,0.0,10.0,26.0,3.0,0.0,0.0,0.2719433903694153,-5.743031978607178
HCAHLICNILWXSW-UHFFFAOYSA-N,HCAHLICNILWXSW,COc1ccccc1CC(=O)Nc1ccccc1O,geom_drugs,True,batch6,-6.36224365234375,0.2955564558506012,1.697662115097046,3.1058430671691895,2.503941059112549,0.840086042881012,1.0,1.0,0.7894737124443054,1.0,1.929281234741211,0.0,0.0,3.51729416847229,0.7615668773651123,0.0,1.0,0.0,0.0,8.0,22.0,3.0,3.0,0.0,0.2054894864559173,-6.36224365234375
HCKBOQXEKJNSSC-UHFFFAOYSA-N,HCKBOQXEKJNSSC,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1,geom_drugs,True,batch6,-4.831191539764404,0.2787936627864837,4.0398736000061035,4.461001396179199,1.557021975517273,0.8702222108840942,0.9572774171829224,0.8454599976539612,0.550000011920929,0.0,2.2219901084899902,0.0,0.0,4.7960381507873535,0.4192997515201568,0.0,1.0,0.0,0.0,2.0,16.0,2.0,2.0,0.1342500001192093,0.3361578583717346,-4.831191539764404
HCKYKHCYEMWAEH-UHFFFAOYSA-N,HCKYKHCYEMWAEH,CC(CC(=O)NC1CCSC1=O)c1ccccc1,geom_drugs,True,batch6,-6.182505130767822,0.2880117893218994,0.7648047804832458,2.4586102962493896,3.0235447883605957,0.8733476996421814,1.0,1.0,0.8888888955116272,0.0,2.2427399158477783,0.0,0.0,3.5428426265716553,0.0,0.0,0.9177327156066896,0.0,0.0,7.0,29.0,2.0,1.0,0.0,0.2190399914979934,-6.182505130767822
HCMKVIOGFVMBKT-MHWRWJLKSA-N,HCMKVIOGFVMBKT,CCCCNC(=S)N(C)/N=C/c1ccccc1F,geom_drugs,True,batch6,-4.70913553237915,0.2799983322620392,0.8718305826187134,1.563448786735535,3.286592960357666,0.8921864032745361,1.0,1.0,0.8333333134651184,0.0,2.313338041305542,0.0,0.0,2.447509288787842,0.0,0.0,0.7345324754714966,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.186351791024208,-4.70913553237915
HDDNYFLPWFSBLN-UHFFFAOYSA-N,HDDNYFLPWFSBLN,Cc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1,geom_drugs,True,batch6,-5.978548526763916,0.2638075649738312,0.2877809405326843,1.7867554426193235,3.417436122894287,0.968688189983368,1.0,1.0,0.949999988079071,0.0,2.3498740196228027,0.0,0.009008995257318,0.2449613064527511,0.9928646087646484,0.0799408480525016,1.0,1.0,0.7794395685195923,10.0,29.0,3.0,2.0,0.0,0.18618144094944,-5.978548526763916
HDIATYRQMGATFD-UHFFFAOYSA-N,HDIATYRQMGATFD,O=C(Nc1ccc(OC(F)F)cc1)c1ccccn1,geom_drugs,True,batch6,-4.9482645988464355,0.3457665145397186,1.938005208969116,1.5179810523986816,2.1753952503204346,0.782365620136261,1.0,1.0,0.7894737124443054,0.0,2.48842453956604,0.0,0.0005620841984637,6.202895164489746,0.7165147662162781,0.005356129258871,0.5875105857849121,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.2548425793647766,-4.9482645988464355
HDKRZXDIYXUOPS-UHFFFAOYSA-N,HDKRZXDIYXUOPS,CCOc1c(Nc2ccccc2O)c(=O)c1=O,geom_drugs,True,batch6,-6.049032688140869,0.3504833579063415,3.313824415206909,4.299813270568848,2.291353464126587,0.7283440828323364,0.9271582961082458,0.6719930768013,0.6470588445663452,2.0,1.6619855165481567,0.0,0.0,6.2681074142456055,0.0,0.0,0.4618893563747406,0.0,0.0,5.0,13.0,4.0,2.0,0.2083999961614608,0.3136784732341766,-6.049032688140869
HDLXYJHGMZNPGE-UHFFFAOYSA-N,HDLXYJHGMZNPGE,O=C(NCCc1ccc(Cl)cc1Cl)c1cccnc1,geom_drugs,True,batch6,-5.885267734527588,0.2726491391658783,0.7748533487319946,2.4383251667022705,3.0429983139038086,0.8855913877487183,1.0,1.0,0.8421052694320679,1.0,2.094872236251831,0.0,0.0,3.8100931644439697,0.290416270494461,0.0,0.1481057405471801,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1693042069673538,-5.885267734527588
HDVWKTYIEHQLNX-UHFFFAOYSA-N,HDVWKTYIEHQLNX,C1CCc2c(nc3nnnn3c2NC2CCCC2)C1,geom_drugs,True,batch6,-4.715757846832275,0.2875968515872955,3.8900961875915527,4.485115051269531,1.8087254762649536,0.8541648983955383,1.0,0.7976417541503906,0.6315789222717285,1.0,1.9121453762054443,0.0,0.0,4.7225236892700195,0.3069705963134765,0.0,0.6846086382865906,0.0,0.0,3.0,16.0,4.0,1.0,0.0888888910412788,0.2095897197723388,-4.715757846832275
HDXHTXLZVQLIJF-GHXNOFRVSA-N,HDXHTXLZVQLIJF,Cc1ccc(C(=O)/C=C2\NCC(C)NC2=O)cc1,geom_drugs,True,batch6,-5.791229248046875,0.3144080340862274,1.625127196311951,1.816901445388794,3.1082522869110107,0.8258064389228821,1.0,0.9711086750030518,0.7777777910232544,0.0,2.2027652263641357,0.0,0.0,3.2266829013824463,0.0,0.0,0.6982347369194031,0.0,0.0,3.0,19.0,4.0,2.0,0.0,0.1447460204362869,-5.791229248046875
HECYQAMBHBDMRR-UHFFFAOYSA-N,HECYQAMBHBDMRR,CC(C)COc1ccc2[nH]c3c(c2c1)CCCC3=O,geom_drugs,True,batch6,-6.490602970123291,0.2826253771781921,1.1844594478607178,2.642197370529175,2.912280559539795,0.8856487274169922,1.0,1.0,0.8421052694320679,0.0,2.1555111408233643,0.0,0.0,5.088074207305908,0.4027648568153381,0.0,0.7039647698402405,0.0,0.0,6.0,26.0,2.0,2.0,0.0,0.2004182487726211,-6.490602970123291
HEDPHYBSAFDLCC-UHFFFAOYSA-N,HEDPHYBSAFDLCC,CCOc1ccccc1NC(=O)c1csc(C)c1C,geom_drugs,True,batch6,-4.859711647033691,0.2751784920692444,3.770418167114258,4.258710861206055,1.6168197393417358,0.9053763151168824,1.0,0.7716982960700989,0.5789473652839661,0.0,2.2899227142333984,0.0,0.0,3.796215057373047,0.3858375549316406,0.0,0.8432514071464539,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1458939313888549,-4.859711647033691
HEGFYORJGIMDIA-UHFFFAOYSA-N,HEGFYORJGIMDIA,CCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1,geom_drugs,True,batch6,-5.611804008483887,0.2548517286777496,0.2997862696647644,1.6222631931304932,3.338825225830078,1.0090895891189575,1.0,1.0,0.761904776096344,0.0,2.144719123840332,0.0,0.0,0.9085931777954102,0.9523781538009644,0.0,1.0,1.0,0.2500095963478088,12.0,27.0,2.0,2.0,0.0,0.2893766760826111,-5.611804008483887
HENUXILFJOCRKP-UHFFFAOYSA-N,HENUXILFJOCRKP,CC(NC(=S)NC1CCCCC1)c1ccccc1,geom_drugs,True,batch6,-6.174541473388672,0.2678798735141754,1.2908191680908203,2.7786123752593994,3.182610511779785,0.9296343922615052,1.0,1.0,0.8333333134651184,0.0,2.1565611362457275,0.0,0.0,3.389235019683838,0.0,0.0,0.7199922204017639,0.0,0.0,9.0,24.0,2.0,2.0,0.0,0.2205753326416015,-6.174541473388672
HERFNNTYFIIIDQ-DIMJTDRSSA-N,HERFNNTYFIIIDQ,CN1CC(=O)N2C(c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@H]2C1=O,geom_drugs,True,batch6,-5.400777339935303,0.2501568794250488,4.346770763397217,4.572891712188721,1.0186256170272827,1.1672544479370115,1.0,0.9929835200309752,0.4814814925193786,0.0,2.1036694049835205,0.0,0.0,5.792579174041748,0.4670387506484985,0.0,0.5584557056427002,0.0,0.0,6.0,18.0,2.0,3.0,0.0,0.1599117368459701,-5.400777339935303
HEUBAVZAMIRYAO-FNORWQNLSA-N,HEUBAVZAMIRYAO,O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O,geom_drugs,True,batch6,-5.220494747161865,0.3266522884368896,0.7298424243927002,2.407058000564575,2.828956842422486,0.8077419400215149,1.0,1.0,0.8333333134651184,0.0,2.3769121170043945,0.0,0.0,2.0634899139404297,0.9645710587501526,0.0,1.0,0.0,0.0,1.0,19.0,3.0,1.0,0.0,0.1371660679578781,-5.220494747161865
HEUYRRNRMBUJQQ-UHFFFAOYSA-N,HEUYRRNRMBUJQQ,Cc1cc(C(=O)NNc2ccc(Cl)cc2)no1,geom_drugs,True,batch6,-5.52638053894043,0.360732227563858,2.1324145793914795,3.535956859588623,2.5998268127441406,0.7507096529006958,1.0,0.7457547783851624,0.7647058963775635,1.0,1.8349426984786987,0.0,0.0,2.238410234451294,0.0475879646837711,0.0,0.5651496648788452,0.0,0.0,1.0,14.0,5.0,1.0,0.1193333342671394,0.1321088373661041,-5.52638053894043
HFCNTKAOBXLYII-UHFFFAOYSA-N,HFCNTKAOBXLYII,Cc1cccc(NC2=NCC(=O)N2Cc2ccccc2)c1,geom_drugs,True,batch6,-4.600133419036865,0.2687806785106659,3.577716827392578,4.68145227432251,2.4215540885925293,0.9398996233940125,1.0,0.8714034557342529,0.5714285969734192,0.0,2.3645520210266113,0.0,0.0076295603066682,5.314823627471924,0.1689236909151077,0.0466791279613971,0.3791471123695373,0.0,0.0,3.0,17.0,3.0,0.0,0.0,0.1308904141187667,-4.600133419036865
HFGKXGVVJZHNEY-UHFFFAOYSA-N,HFGKXGVVJZHNEY,O=C(Nc1cccc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-6.4888410568237305,0.2547292411327362,3.933711051940918,4.135610103607178,1.5951310396194458,1.010838747024536,1.0,1.0,0.5652173757553101,0.0,2.1026809215545654,0.0,6.602743815165013e-05,7.698015213012695,0.5273638963699341,0.0103848772123456,0.7408234477043152,0.0,0.0,10.0,26.0,2.0,1.0,0.0,0.1496679782867431,-6.4888410568237305
HFHNNWOAIVDJRA-UHFFFAOYSA-N,HFHNNWOAIVDJRA,CC(=O)c1ccc(NC(=S)N2C(C)CCCC2C)cc1,geom_drugs,True,batch6,-4.796976566314697,0.2554253935813904,2.8868424892425537,3.3305258750915527,1.3753739595413208,1.002896070480347,1.0,0.8714034557342529,0.6499999761581421,0.0,2.405553817749023,0.0,0.0,4.574535369873047,0.3566162884235382,0.0,0.5806025266647339,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1571398675441742,-4.796976566314697
HFMMPSUPIZPKFV-UHFFFAOYSA-N,HFMMPSUPIZPKFV,CC(C)(CO)N=Cc1c(O)[nH]c2ccccc12,geom_drugs,True,batch6,-5.409567832946777,0.2693347632884979,4.04440450668335,3.4756598472595215,2.574655294418335,0.7843154072761536,0.7813069820404053,0.6938678622245789,0.529411792755127,2.0,1.9617911577224731,0.0,0.0,3.592808723449707,0.6429054737091064,0.0,0.4706509709358215,0.0,0.0,2.0,11.0,1.0,3.0,0.0358750000596046,0.1404420286417007,-5.409567832946777
HFPQVHANMLDDIF-UHFFFAOYSA-N,HFPQVHANMLDDIF,CN(C)C(=O)c1cc(C(=O)c2ccccc2)c[nH]1,geom_drugs,True,batch6,-6.3638386726379395,0.3162874281406402,1.1557371616363523,1.3258081674575806,3.0576703548431396,0.808258056640625,1.0,1.0,0.8333333134651184,1.0,1.9953393936157229,0.0,0.0,3.613572120666504,0.7536051869392395,0.0,0.2931366562843323,1.0,0.6018949151039124,5.0,19.0,3.0,2.0,0.0,0.1741324514150619,-6.3638386726379395
HFQQRNXBYMJTFS-UHFFFAOYSA-N,HFQQRNXBYMJTFS,CC1(C)Cc2c(c(-c3ccco3)[nH]c(=O)c2C#N)CS1,geom_drugs,True,batch6,-4.793821334838867,0.2156743109226226,5.1301679611206055,5.65101957321167,1.2534310817718506,0.8965734839439392,0.7893974184989929,0.6460495591163635,0.449999988079071,1.0,1.8708930015563965,0.0,0.0,6.382391929626465,0.3100779056549072,0.0,0.3892171382904053,0.0,0.0,2.0,12.0,2.0,2.0,0.0815833359956741,0.1323200762271881,-4.793821334838867
HFRFLLYLVAKRMZ-UHFFFAOYSA-O,HFRFLLYLVAKRMZ,CC[N+](C)(CC)CC(=O)Nc1c(C)cccc1C,geom_drugs,True,batch6,-5.480556964874268,0.2534132301807403,3.4072265625,3.687284469604492,1.16411554813385,0.9487025141716005,1.0,0.8973469734191895,0.6111111044883728,1.0,1.8101099729537964,0.0,0.0,3.8754167556762695,0.4544284343719482,0.0,0.3064572513103485,0.0,0.0,8.0,18.0,2.0,2.0,0.0,0.1993816941976547,-5.480556964874268
HFYQEBCSVICKGI-UHFFFAOYSA-N,HFYQEBCSVICKGI,CN(C)c1cccc(NC(=O)Cc2ccc(F)cc2)c1,geom_drugs,True,batch6,-5.450439453125,0.2727002203464508,4.171122074127197,3.614370346069336,0.2007304579019546,0.9129175543785096,1.0,0.9232904314994812,0.550000011920929,0.0,2.1272144317626953,0.0,0.0,5.188131809234619,0.3144804835319519,0.0,0.54764324426651,0.0,0.0,10.0,19.0,2.0,2.0,0.0,0.1639012098312378,-5.450439453125
HGDSLNZEAMZIPF-UHFFFAOYSA-N,HGDSLNZEAMZIPF,O=C(NC(=S)Nc1ccccc1F)C1CCCCC1,geom_drugs,True,batch6,-5.644917964935303,0.2689509391784668,3.6859476566314697,4.916399955749512,2.4525938034057617,0.8949103951454163,1.0,0.8754721879959106,0.5789473652839661,1.0,1.876757860183716,0.0,0.0,2.7594196796417236,0.0,0.0,0.5837768912315369,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.1072978302836418,-5.644917964935303
HGFPZZHYJCKJAW-UHFFFAOYSA-N,HGFPZZHYJCKJAW,CC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],geom_drugs,True,batch6,-4.683475494384766,0.3004827797412872,4.929933547973633,4.4893364906311035,2.2158679962158203,0.7228960394859314,0.6296077966690063,0.3988208770751953,0.3888888955116272,0.0,2.1086161136627197,0.0,0.0002302551147295,7.0982160568237305,0.3442434072494507,0.010282615199685,0.3589449524879455,0.0,0.0,3.0,8.0,3.0,0.0,0.2022500038146972,0.1606365740299224,-4.683475494384766
HGHXQEAQLCPUAU-AWNIVKPZSA-N,HGHXQEAQLCPUAU,O=C(N/N=C/c1ccccc1)c1[nH]ncc1Br,geom_drugs,True,batch6,-5.988386631011963,0.3014684617519378,4.0075907707214355,2.9646975994110107,2.220726728439331,0.7562723755836487,0.8209277987480164,0.6719930768013,0.529411792755127,2.0,1.8484386205673216,0.0,0.0,4.480839252471924,0.7894107699394226,0.0,0.5581490993499756,1.0,0.5849626660346985,5.0,13.0,2.0,0.0,0.0675999969244003,0.1584407389163971,-5.988386631011963
HGJJQHRXALWIFN-UHFFFAOYSA-N,HGJJQHRXALWIFN,CC(=O)Nc1nc(CC(=O)c2ccccc2)cs1,geom_drugs,True,batch6,-6.246543884277344,0.3141359686851501,1.35332190990448,2.9805898666381836,2.7510950565338135,0.8113261461257935,1.0,0.9929835200309752,0.8333333134651184,1.0,1.8908747434616089,0.0,0.0,6.200102806091309,0.3080129325389862,0.0,0.3552386462688446,0.0,0.0,3.0,18.0,3.0,1.0,0.0,0.1528095752000808,-6.246543884277344
HGMCYWGOKQCRQD-OMCISZLKSA-N,HGMCYWGOKQCRQD,Oc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)cc1,geom_drugs,True,batch6,-6.058860778808594,0.3009133636951446,2.5461955070495605,2.106846809387207,1.7976518869400024,0.8109821081161499,0.9861504435539246,0.7198113203048706,0.6666666865348816,2.0,1.7218296527862549,0.0,0.0,2.7607874870300293,0.7735390663146973,0.0,1.0,0.0,0.0,3.0,12.0,4.0,1.0,0.0,0.1972486674785614,-6.058860778808594
HGNPDBOLIYLQOA-UHFFFAOYSA-N,HGNPDBOLIYLQOA,COc1ccccc1CN1CCCCC1c1cccnc1,geom_drugs,True,batch6,-4.6326141357421875,0.2911000251770019,4.536441802978516,4.412802696228027,0.4480874240398407,0.9987096786499025,0.9725199937820436,0.8235852122306824,0.4761904776096344,0.0,2.1194441318511963,0.0,0.0936101749539375,4.173222541809082,0.5385972261428833,0.1186205446720123,1.0,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1427774131298065,-4.6326141357421875
HHLPDRCRRDEWEL-UHFFFAOYSA-N,HHLPDRCRRDEWEL,C=CCc1cc(C(=O)N2CCCCC2)ccc1O,geom_drugs,True,batch6,-6.552762031555176,0.2825577855110168,0.9087262749671936,1.1619651317596436,3.0520191192626953,0.8638852834701538,1.0,1.0,0.8888888955116272,1.0,1.8143210411071775,0.0,0.0,4.7375168800354,0.2809315621852875,0.0,0.412701815366745,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.2695688009262085,-6.552762031555176
HHMUVBXNEVEUBZ-UHFFFAOYSA-N,HHMUVBXNEVEUBZ,Cc1ccc(C(=O)N2C(=S)C(c3ccc(F)cc3)=NC23CCN(C)CC3)cc1,geom_drugs,True,batch6,-1.5881272554397583,0.1969420760869979,5.8498454093933105,6.830160617828369,2.150925874710083,1.2672975063323977,0.8276069760322571,0.7716982960700989,0.3214285671710968,1.0,2.056736469268799,0.0,6.722690886817873e-05,8.468379020690918,0.1420069187879562,0.1387146413326263,0.717718243598938,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.3964684903621673,-1.5881272554397583
HHOAULZUDDFNEH-MHWRWJLKSA-N,HHOAULZUDDFNEH,Cc1cccc(C(=O)N/N=C/c2ccncc2)c1,geom_drugs,True,batch6,-5.032042026519775,0.3329783976078033,1.5738520622253418,1.2042648792266846,2.9950218200683594,0.798967719078064,1.0,0.8932783007621765,0.7777777910232544,0.0,2.1255288124084473,0.0,0.0,2.1939785480499268,0.5757553577423096,0.0,0.3039925098419189,1.0,0.808784008026123,6.0,15.0,4.0,0.0,0.0,0.1651927381753921,-5.032042026519775
HHQJBWYXBWOFJY-UHFFFAOYSA-N,HHQJBWYXBWOFJY,CC12CC(OC1=O)C1(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C1C2,geom_drugs,True,batch6,-4.8620100021362305,0.240001305937767,3.741664409637451,4.363744258880615,1.717841386795044,1.6547956466674805,1.0,1.0,0.5757575631141663,1.0,2.0129878520965576,0.0,2.910877356043784e-06,9.420077323913574,0.2371861785650253,0.0462028384208679,0.571430504322052,1.0,0.9373533725738524,19.0,43.0,1.0,1.0,0.0,0.2437755018472671,-4.8620100021362305
HHQVJFBUQNXMSZ-UHFFFAOYSA-N,HHQVJFBUQNXMSZ,CNc1nc(N)nc(OC(C(F)(F)F)C(F)(F)F)n1,geom_drugs,True,batch6,-6.503057479858398,0.3837456405162811,1.5117943286895752,2.9524085521698,2.8452014923095703,0.7161290049552917,1.0,0.7725390195846558,0.8947368264198303,2.0,1.7677760124206543,0.0,0.0123016526922583,1.7107019424438477,0.3774761259555816,0.0214180871844291,0.7839750051498413,0.0,0.0,4.0,12.0,5.0,2.0,0.3604166805744171,0.144131138920784,-6.503057479858398
HHRYLAJXDNMLIG-UHFFFAOYSA-N,HHRYLAJXDNMLIG,Cc1nc2ccccc2c(=O)n1NS(C)(=O)=O,geom_drugs,True,batch6,-5.994221210479736,0.3722162842750549,0.8137062788009644,1.3129074573516846,2.8389952182769775,0.7488745450973511,1.0,0.9711086750030518,1.0,0.0,2.2255966663360596,0.0,0.0,1.972118616104126,0.3271905183792114,0.0,0.6852350234985352,0.0,0.0,10.0,19.0,6.0,0.0,0.3510000109672546,0.169327437877655,-5.994221210479736
HHUZFLGLWQOCPN-UHFFFAOYSA-N,HHUZFLGLWQOCPN,Cc1cccc(Nc2nc(CC(=O)O)cs2)c1,geom_drugs,True,batch6,-4.7371344566345215,0.3536484241485595,1.6065597534179688,3.1766271591186523,2.6028757095336914,0.771985650062561,1.0,0.7198113203048706,0.7647058963775635,0.0,2.182316541671753,0.0,0.0,3.202749013900757,0.4718243777751922,0.0,0.7566806077957153,0.0,0.0,2.0,13.0,4.0,3.0,0.0370000004768371,0.1610794216394424,-4.7371344566345215
HHZGAMUEDOQGOH-UHFFFAOYSA-N,HHZGAMUEDOQGOH,CNC(=S)NC1CC2CCCC(C1)N2CC(C)C,geom_drugs,True,batch6,-6.533407688140869,0.2654716074466705,0.4925006031990051,2.0593631267547607,3.107593059539795,0.978551983833313,1.0,1.0,0.9444444179534912,1.0,1.9312331676483152,0.0,0.0382036790251731,1.2235974073410034,0.8016703724861145,0.1014406234025955,1.0,0.0,0.0,11.0,32.0,3.0,3.0,0.0,0.1389186978340149,-6.533407688140869
HICAHGBDBXACIR-UHFFFAOYSA-N,HICAHGBDBXACIR,CCCCNC(=S)Nc1cccc2cnccc12,geom_drugs,True,batch6,-5.0624189376831055,0.289460688829422,3.1590120792388916,4.056832790374756,1.953303337097168,0.8702508807182312,1.0,0.7757669687271118,0.5555555820465088,0.0,2.139317512512207,0.0,0.0,3.2032535076141357,0.0,0.0,0.986416757106781,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.1863037943840026,-5.0624189376831055
HIDCDSHFIITFOM-UHFFFAOYSA-N,HIDCDSHFIITFOM,O=C1C(Cc2ccccc2)NC(=S)N1c1ccccc1,geom_drugs,True,batch6,-6.487137794494629,0.2668864130973816,2.705677032470703,3.281148672103882,1.7467310428619385,0.9005017876625061,1.0,1.0,0.699999988079071,1.0,1.7324248552322388,0.0,0.0,3.752506256103515,0.3445916175842285,0.0,1.0,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1866954267024994,-6.487137794494629
HIIYQZLCLRSUGB-VXLYETTFSA-N,HIIYQZLCLRSUGB,CC1CCCC(C)N1/N=C/c1c[nH]c2ccc(Br)cc12,geom_drugs,True,batch6,-5.483041763305664,0.21197409927845,4.702278137207031,4.703323841094971,1.2373151779174805,0.985261619091034,0.8583416938781738,0.7709025740623474,0.5,1.0,1.7992340326309204,0.0,0.0,5.6083083152771,0.1091428399085998,0.0,0.4922588169574737,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.1367998868227005,-5.483041763305664
HJONGOISUBFXTA-UHFFFAOYSA-N,HJONGOISUBFXTA,O=C(NCCc1ccccc1)c1ccc(=O)oc1,geom_drugs,True,batch6,-5.579529762268066,0.3241438269615173,1.8476347923278809,3.388547420501709,2.25240159034729,0.7984229326248169,1.0,1.0,0.7777777910232544,1.0,1.9666802883148191,0.0,0.0017005411209538,6.8515801429748535,0.3039110898971557,0.0476773306727409,0.24037966132164,0.0,0.0,4.0,21.0,2.0,2.0,0.0,0.1620957404375076,-5.579529762268066
HJOUPSHCKZTNEX-UHFFFAOYSA-N,HJOUPSHCKZTNEX,C=CCNC(=S)N1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch6,-6.46763801574707,0.2524755597114563,2.383669853210449,1.1861002445220947,1.448132872581482,0.9533476829528807,1.0,1.0,0.6842105388641357,1.0,2.0432374477386475,0.0,0.0,4.050170421600342,0.8058127164840698,0.0,0.4309745132923126,1.0,0.9272542595863342,12.0,22.0,2.0,3.0,0.0,0.1510508209466934,-6.46763801574707
HJTADSADMRKBSF-UHFFFAOYSA-N,HJTADSADMRKBSF,Cc1cccc(NNC(=S)Nc2c(C)cccc2C)c1,geom_drugs,True,batch6,-5.94441556930542,0.2394281923770904,3.623355865478515,4.898559093475342,2.29253888130188,0.9707527160644532,1.0,0.8714034557342529,0.6000000238418579,2.0,1.8837611675262451,0.0,0.0,4.51437520980835,0.0,0.0,0.9253469109535216,0.0,0.0,6.0,17.0,3.0,0.0,0.0,0.2001603841781616,-5.94441556930542
HKFQWVNXFLVADC-UHFFFAOYSA-N,HKFQWVNXFLVADC,CCc1cc(C(=O)NC(C)C2CCCO2)cs1,geom_drugs,True,batch6,-5.097489833831787,0.2527576684951782,3.828709363937378,4.894765853881836,2.6695525646209717,0.8573189973831177,0.8673479557037354,0.6979365348815918,0.529411792755127,1.0,1.9133435487747192,0.0,0.0,4.716400623321533,0.2778900861740112,0.0,0.5398128032684326,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.144221156835556,-5.097489833831787
HKIQOCYTXZPZHS-UHFFFAOYSA-N,HKIQOCYTXZPZHS,Cc1cc(C)cc(N2C(=O)CC(n3ccnc3)C2=O)c1,geom_drugs,True,batch6,-6.207225322723389,0.3251558244228363,0.8909180164337158,2.548347234725952,2.808250904083252,0.8727455139160156,1.0,1.0,0.8999999761581421,0.0,2.212315320968628,0.0,0.0819228142499923,5.052331447601318,0.4361938536167145,0.193168044090271,0.1357622891664505,0.0,0.0,4.0,20.0,5.0,0.0,0.0,0.1678387224674224,-6.207225322723389
HKXXHBVHHUSSCR-UHFFFAOYSA-O,HKXXHBVHHUSSCR,CCc1n[n+](CC(=O)c2ccccc2)c(N)s1,geom_drugs,True,batch6,-5.901088237762451,0.3831149041652679,1.9904612302780151,1.7763490676879885,2.875438928604126,0.7914552092552185,1.0,0.8454599976539612,0.7647058963775635,1.0,2.0906450748443604,0.0,0.1212174743413925,3.634922981262207,0.7366509437561035,0.1270874887704849,0.5401068329811096,0.0,0.0,4.0,15.0,4.0,0.0,0.0,0.1266147494316101,-5.901088237762451
HKYKXCKMZXXLBR-UHFFFAOYSA-N,HKYKXCKMZXXLBR,CC[n+]1c(/C=C/N(C)c2ccccc2)sc2ccc(Cl)cc21,geom_drugs,True,batch6,-5.753718376159668,0.2520434260368347,1.4462255239486694,2.8753738403320312,2.962315559387207,1.0541648864746094,1.0,1.0,0.6363636255264282,0.0,2.144601583480835,0.0,0.0,1.7559443712234497,0.3330619931221008,0.0,0.6734796166419983,0.0,0.0,5.0,21.0,2.0,0.0,0.0,0.2628674209117889,-5.753718376159668
HLELKYXLZHJXFY-XNTDXEJSSA-N,HLELKYXLZHJXFY,S=C(NCc1ccccc1)N/N=C/c1cccs1,geom_drugs,True,batch6,-5.198972702026367,0.2959056496620178,2.313774585723877,3.4649832248687744,2.910778045654297,0.8573476672172546,1.0,0.8714034557342529,0.7222222089767456,0.0,2.3437201976776123,0.0,0.0,5.306149959564209,0.0620404332876205,0.0,0.5626798868179321,0.0,0.0,7.0,17.0,3.0,1.0,0.0,0.1688697934150695,-5.198972702026367
HLESNLDLVYVEGQ-UHFFFAOYSA-N,HLESNLDLVYVEGQ,S=C(NCCCc1ccccc1)Nc1ccccc1Cl,geom_drugs,True,batch6,-5.908325672149658,0.2380744218826294,2.422807455062866,3.799189805984497,2.214949131011963,0.9800429940223694,1.0,1.0,0.699999988079071,2.0,1.959803342819214,0.0,0.0,4.104593276977539,0.2391209155321121,0.0,0.9723782539367676,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.3608386516571045,-5.908325672149658
HLNLBEFKHHCAMV-UHFFFAOYSA-N,HLNLBEFKHHCAMV,O=C(O)c1ccccc1NCCc1ccccc1,geom_drugs,True,batch6,-5.276812553405762,0.3195578753948211,0.3038861155509949,1.864060878753662,3.309737205505371,0.8180071711540222,1.0,1.0,1.0,0.0,2.185713291168213,0.0,0.0,2.5642576217651367,0.5045793652534485,0.0,0.3432144820690155,0.0,0.0,3.0,26.0,3.0,3.0,0.0,0.2962677180767059,-5.276812553405762
HLSOZRZUJWWITG-UHFFFAOYSA-N,HLSOZRZUJWWITG,O=C(NC(=S)Nc1ncccn1)c1ccccc1Br,geom_drugs,True,batch6,-4.962247848510742,0.2883250415325165,1.3736295700073242,2.508780002593994,3.390692949295044,0.852817177772522,1.0,0.818720817565918,0.7368420958518982,1.0,2.069058895111084,0.0,0.0,1.8354148864746096,0.2184685319662094,0.0,0.6732522249221802,0.0,0.0,3.0,12.0,3.0,2.0,0.0690999999642372,0.1498265862464904,-4.962247848510742
HLTRDHFTOQWSQK-UHFFFAOYSA-N,HLTRDHFTOQWSQK,N#CCNC1CC(=O)N(c2ccccc2)C1=O,geom_drugs,True,batch6,-8.226617813110352,0.3729160726070404,0.6226727366447449,2.1646311283111572,3.2301688194274902,0.7355985641479492,1.0,1.0,1.0,1.0,2.027298927307129,0.0,0.0,0.9650492072105408,0.8366110920906067,0.0,1.0,1.0,0.9519041776657104,8.0,21.0,5.0,0.0,0.2199999988079071,0.2378944009542465,-8.226617813110352
HMBHKNIYYMYGNM-CQSZACIVSA-N,HMBHKNIYYMYGNM,CN1CCC(=O)N([C@H](CC#N)c2ccccc2)CC1,geom_drugs,True,batch6,-6.009892463684082,0.276780366897583,3.256068468093872,3.987390995025635,1.7158056497573853,0.904516100883484,1.0,0.9970521926879884,0.5789473652839661,0.0,2.284982919692993,0.0,0.0029035664629191,6.711963653564453,0.1777874082326889,0.1267934292554855,1.0,0.0,0.0,3.0,20.0,1.0,1.0,0.0,0.1368813067674636,-6.009892463684082
HMLZCLRZWXJAMW-UHFFFAOYSA-N,HMLZCLRZWXJAMW,Fc1ccccc1N1CCN(Cc2cccnc2)CC1,geom_drugs,True,batch6,-6.890002250671387,0.3264826238155365,2.5262763500213623,4.009779930114746,2.410799026489258,0.9105949997901917,1.0,1.0,0.6499999761581421,0.0,2.3383238315582275,0.0,0.1178666651248931,4.089306354522705,0.457253098487854,0.1436343044042587,1.0,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1419813930988311,-6.890002250671387
HMVYQZGBIRVSTE-UHFFFAOYSA-N,HMVYQZGBIRVSTE,COc1ccc(C)cc1NC(=O)c1cc2c(s1)CCC2,geom_drugs,True,batch6,-5.019794464111328,0.2683044373989105,2.8035519123077393,3.2979044914245605,1.6364020109176636,0.9280287027359008,1.0,0.9192217588424684,0.699999988079071,0.0,2.119988441467285,0.0,0.0,3.776174306869507,0.3173703551292419,0.0,0.7500192523002625,0.0,0.0,7.0,17.0,3.0,1.0,0.0,0.1513921618461609,-5.019794464111328
HNBBGSTWEMABFO-UHFFFAOYSA-N,HNBBGSTWEMABFO,COc1cc(-n2c(=S)[nH]c3ccc(C)cc3c2=O)c(Cl)cc1Cl,geom_drugs,True,batch6,-5.559767723083496,0.2426880151033401,3.512533903121948,2.6161444187164307,1.089216232299805,1.0403727293014526,1.0,0.9929835200309752,0.6086956262588501,1.0,2.0839128494262695,0.0,0.0,1.71271812915802,0.7556002736091614,0.0,1.0,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1411366313695907,-5.559767723083496
HNQJBAIRULVARP-UHFFFAOYSA-N,HNQJBAIRULVARP,O=C(Cc1ccc(Br)cc1)NC1CCSC1=O,geom_drugs,True,batch6,-5.604944229125977,0.3147421479225158,0.5242637991905212,2.1524598598480225,3.2995457649230957,0.825290322303772,1.0,1.0,0.8823529481887817,0.0,2.378501892089844,0.0,0.0,2.5158514976501465,0.0,0.0,0.4381862282752991,0.0,0.0,2.0,22.0,2.0,0.0,0.0,0.1372386813163757,-5.604944229125977
HNUWZXLIDZMNOM-UHFFFAOYSA-N,HNUWZXLIDZMNOM,O=[N+]([O-])c1ccc(Cl)c(NC2=NCCCCC2)c1,geom_drugs,True,batch6,-5.5235161781311035,0.3140194714069366,2.2225117683410645,3.543344497680664,2.1916680335998535,0.8264086246490479,1.0,1.0,0.8333333134651184,0.0,2.3390045166015625,0.0,0.0,4.956575393676758,0.3856123685836792,0.0,0.402744323015213,0.0,0.0,7.0,24.0,2.0,1.0,0.0502000004053115,0.153578832745552,-5.5235161781311035
HNWYYHNINIJIQN-UHFFFAOYSA-O,HNWYYHNINIJIQN,C(#Cc1ccccc1)C[NH+]1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,-4.830829620361328,0.297488659620285,3.4852311611175537,4.490827560424805,3.24299693107605,0.9757419228553772,1.0,1.0,0.6190476417541504,0.0,2.2411818504333496,0.0,0.0862430557608604,4.553475379943848,0.3293118476867676,0.1363388448953628,0.52693772315979,0.0,0.0,2.0,24.0,3.0,1.0,0.0,0.092288926243782,-4.830829620361328
HNXUFSCYMGRISB-UHFFFAOYSA-N,HNXUFSCYMGRISB,CC(C)Oc1ccc(C2CCC(=O)NC2=O)cc1,geom_drugs,True,batch6,-6.928313255310059,0.3085268139839172,0.9536952972412108,1.3221803903579712,2.703261375427246,0.835154116153717,1.0,1.0,0.8333333134651184,0.0,2.113853931427002,0.0,0.0,3.5914721488952637,0.0,0.0,0.3916428983211517,0.0,0.0,2.0,21.0,4.0,1.0,0.0,0.1446162909269333,-6.928313255310059
HOEXVBPHVLLGQO-UHFFFAOYSA-N,HOEXVBPHVLLGQO,Cc1ccc(CNC(=O)c2cc(Cl)cc(Cl)c2)n1C,geom_drugs,True,batch6,-5.679488658905029,0.2748955488204956,2.3947901725769043,3.644572496414185,2.3456101417541504,0.9062078595161438,1.0,1.0,0.6842105388641357,0.0,2.272125005722046,0.0,0.0,3.881638765335083,0.2805960476398468,0.0,0.4626510441303253,0.0,0.0,9.0,21.0,3.0,2.0,0.0,0.1347914338111877,-5.679488658905029
HOGKDEGSFNCKPD-UHFFFAOYSA-N,HOGKDEGSFNCKPD,Cc1ccc(NC(=O)NCc2ccccn2)cc1,geom_drugs,True,batch6,-5.1136860847473145,0.3267110288143158,2.181504249572754,1.5431948900222778,2.28110408782959,0.8148530721664429,1.0,0.94516521692276,0.7222222089767456,1.0,1.821807622909546,0.0,0.0333565771579742,2.214104652404785,0.5523805022239685,0.0425318144261837,0.6095370650291443,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1845488250255584,-5.1136860847473145
HOJHZQQZPMXZSD-UHFFFAOYSA-N,HOJHZQQZPMXZSD,O=C(NC(=S)Nc1ccc(Br)cc1)C1CCC1,geom_drugs,True,batch6,-4.428102493286133,0.3013116419315338,3.1851956844329834,4.080244541168213,2.2131142616271973,0.8340645432472229,0.9684644341468812,0.6501182317733765,0.5882353186607361,0.0,2.242639541625977,0.0,0.0,2.0851597785949707,0.0,0.0,0.4737423062324524,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.0817339271306991,-4.428102493286133
HOLKTXAAWDFALQ-UHFFFAOYSA-N,HOLKTXAAWDFALQ,CC(NC(=O)NNC(N)=S)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch6,-6.672886848449707,0.3655541837215423,1.7038140296936035,1.8021199703216553,3.3393659591674805,0.7377490997314453,1.0,0.750664234161377,0.7777777910232544,2.0,1.8419294357299805,0.0,0.009695834480226,1.4124974012374878,0.7121405005455017,0.0215524118393659,1.0,0.0,0.0,6.0,13.0,3.0,2.0,0.1917999982833862,0.1903683692216873,-6.672886848449707
HONHCMAMWLDRGG-UHFFFAOYSA-N,HONHCMAMWLDRGG,CC1CCN(C(=O)NC(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch6,-5.795678615570068,0.2865212559700012,2.1541855335235596,3.3334128856658936,2.552385091781616,0.9003871083259583,1.0,1.0,0.7368420958518982,0.0,2.3467767238616943,0.0,0.021319206804037,2.985929489135742,0.0,0.0431297123432159,0.4508906304836273,0.0,0.0,9.0,23.0,4.0,1.0,0.0,0.2252800613641739,-5.795678615570068
HONHEYAHVCHWRR-UHFFFAOYSA-N,HONHEYAHVCHWRR,COC(=O)NNC(=O)Cc1cccc2ccccc12,geom_drugs,True,batch6,-4.0559282302856445,0.3137735426425934,3.359131097793579,4.004968643188477,1.6703450679779053,0.8380215167999268,1.0,0.6719930768013,0.6315789222717285,0.0,2.288069725036621,0.0,0.0155222387984395,1.9758422374725344,0.2331758290529251,0.0451532155275344,1.0,0.0,0.0,4.0,13.0,5.0,1.0,0.1238333359360694,0.1139475256204605,-4.0559282302856445
HOOQTFSDOOFFQQ-WEVVVXLNSA-N,HOOQTFSDOOFFQQ,N#C/C(=C\c1ccc(F)c(Br)c1)C(=O)NC1CC1,geom_drugs,True,batch6,-6.020553112030029,0.3182503283023834,1.7261204719543457,1.4979089498519895,2.642453193664551,0.8199570178985596,1.0,0.9929835200309752,0.7777777910232544,0.0,2.3181145191192627,0.0,0.0,1.4644856452941897,0.5788371562957764,0.0,1.0,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.1537671983242035,-6.020553112030029
HOSOYLASWSYYAN-QLKAYGNNSA-N,HOSOYLASWSYYAN,O=C1CSC(=S)N1/N=C/c1cc(Br)c(O)c(Br)c1,geom_drugs,True,batch6,-4.11540412902832,0.29382985830307,2.7607266902923584,3.9853403568267822,2.641355276107788,0.8613619804382324,1.0,0.6460495591163635,0.6666666865348816,0.0,2.502901554107666,0.0,0.0,8.139843940734863,0.2297037243843078,0.0,0.7959127426147461,0.0,0.0,2.0,12.0,3.0,0.0,0.0,0.2094017416238784,-4.11540412902832
HOUPCYIHAUIMND-BQYQJAHWSA-N,HOUPCYIHAUIMND,O=C1CC(/C=C/c2cccnc2)=Nc2ccccc2N1,geom_drugs,True,batch6,-6.053714275360107,0.2949042618274688,0.3794944584369659,1.967239022254944,3.264238119125366,0.859268844127655,1.0,1.0,0.8500000238418579,0.0,2.2208259105682373,0.0,0.0,2.3541975021362305,0.1927356570959091,0.0,1.0,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.2638408243656158,-6.053714275360107
HOVCROQIMPRSPR-UHFFFAOYSA-N,HOVCROQIMPRSPR,Cc1noc(C)c1C(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch6,-5.76666784286499,0.2991233170032501,2.7343783378601074,3.7154641151428223,2.3542733192443848,0.8513548374176025,1.0,0.9711086750030518,0.6315789222717285,0.0,2.131896495819092,0.0,0.0,4.875508785247803,0.2384009808301925,0.0,0.355381578207016,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.1336311846971511,-5.76666784286499
HPBHOJNKSYJCRT-UHFFFAOYSA-O,HPBHOJNKSYJCRT,CCOC(=O)C1=CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch6,-4.451750755310059,0.3229660987854004,3.1700100898742676,4.3201680183410645,2.6015031337738037,0.8772186636924744,1.0,0.9751774072647096,0.6666666865348816,0.0,2.2698709964752197,0.0,0.0815835669636726,2.859070301055908,0.6212130188941956,0.0839890241622924,1.0,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.1534021496772766,-4.451750755310059
HPCURGKCICSZMM-UHFFFAOYSA-O,HPCURGKCICSZMM,Fc1ccc(N2CC[NH+](Cc3ccccn3)CC2)cc1,geom_drugs,True,batch6,-6.0909600257873535,0.3295961618423462,1.9255813360214231,1.8205045461654663,3.2281405925750732,0.9194265007972716,1.0,1.0,0.699999988079071,0.0,2.3460769653320312,0.0,0.1308446079492569,3.264131546020508,0.5254594087600708,0.1309792101383209,0.3477468192577362,0.0,0.0,9.0,26.0,2.0,2.0,0.0,0.1536727845668792,-6.0909600257873535
HPCYQEAGRMZXIP-UHFFFAOYSA-N,HPCYQEAGRMZXIP,O=C1NN=C(c2ccc(Br)cc2)CC1c1ccc(Cl)cc1,geom_drugs,True,batch6,-6.354588031768799,0.2510123252868652,2.352325916290283,1.899261474609375,1.784303903579712,0.9612042903900146,1.0,1.0,0.7142857313156128,1.0,1.9994806051254272,0.0,0.0,2.3969388008117676,0.2202327400445938,0.0,0.2442226856946945,0.0,0.0,4.0,18.0,3.0,0.0,0.0,0.1971259713172912,-6.354588031768799
HPDLBSMPPLUKAM-UHFFFAOYSA-N,HPDLBSMPPLUKAM,C=CCN=C(NC#N)SCc1ccccc1Cl,geom_drugs,True,batch6,-5.898003578186035,0.3007793128490448,1.4709150791168213,2.922368288040161,2.801248788833618,0.8315125703811646,1.0,1.0,0.8235294222831726,1.0,1.7809460163116455,0.0,0.0,5.7612152099609375,0.2555755376815796,0.0,0.6731166243553162,0.0,0.0,2.0,19.0,2.0,0.0,0.0,0.5033614039421082,-5.898003578186035
HPNYVMFOKBZNMG-UHFFFAOYSA-N,HPNYVMFOKBZNMG,CCc1ccc(CNCc2cccnc2)cc1,geom_drugs,True,batch6,-5.91472864151001,0.3694663047790527,2.2190792560577393,3.184250593185425,2.045889139175415,0.8282150626182556,1.0,1.0,0.7647058963775635,1.0,1.9030516147613523,0.0,0.1480101943016052,3.512734651565552,0.5834909677505493,0.1516737639904022,1.0,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.1157907620072364,-5.91472864151001
HPVXHZLIZADOQV-UHFFFAOYSA-N,HPVXHZLIZADOQV,Cc1ccc(C2(CCN)CCOC(C(C)C)C2)cc1,geom_drugs,True,batch6,-5.935214519500732,0.2612447142601013,3.5090410709381104,4.320279121398926,2.0734424591064453,0.9969319105148317,1.0,1.0,0.6315789222717285,0.0,2.267754554748535,0.0,0.0115835992619395,5.8398661613464355,0.2966532707214355,0.1322852522134781,1.0,0.0,0.0,7.0,23.0,1.0,2.0,0.0,0.1279704272747039,-5.935214519500732
HPXHULGVLHRRJX-UHFFFAOYSA-N,HPXHULGVLHRRJX,CCc1ccccc1NC(=O)c1cc2sccc2n1C,geom_drugs,True,batch6,-5.983183860778809,0.2602811753749847,4.187830924987793,4.459331035614014,0.8961424231529236,0.9209175705909728,1.0,0.7457547783851624,0.6000000238418579,1.0,1.8232572078704832,0.0,0.0,4.833133220672607,0.3011220097541809,0.0,0.8022810816764832,0.0,0.0,7.0,14.0,3.0,2.0,0.0,0.1575281023979187,-5.983183860778809
HPYGVQVYBLTAJP-UHFFFAOYSA-N,HPYGVQVYBLTAJP,CC(C)c1ccc(N2C=Nc3ccc(C(C)C)cc3C2)cc1,geom_drugs,True,batch6,-5.88710355758667,0.2598071694374084,2.376380205154419,3.677210807800293,2.112574577331543,1.0654337406158447,1.0,1.0,0.7272727489471436,0.0,2.358238458633423,0.0,0.0181867536157369,5.6847758293151855,0.0,0.1702670753002166,0.2846152782440185,0.0,0.0,7.0,26.0,2.0,0.0,0.0,0.1352552473545074,-5.88710355758667
HQDKLCORJIEXRD-UHFFFAOYSA-N,HQDKLCORJIEXRD,O=C(O)c1cccc(NC(=O)C2CCCO2)c1,geom_drugs,True,batch6,-4.887075424194336,0.3452026844024658,3.5994226932525635,4.416474342346191,2.271087646484375,0.746150553226471,0.9231365323066713,0.7238799929618835,0.5882353186607361,1.0,2.082801103591919,0.0,0.0,2.876336097717285,0.0,0.0,0.7497251033782959,0.0,0.0,6.0,15.0,3.0,2.0,0.1562999933958053,0.1710844337940216,-4.887075424194336
HQJBZJCRZFXVKG-UHFFFAOYSA-N,HQJBZJCRZFXVKG,CCc1cccc(C)c1NS(=O)(=O)c1cccs1,geom_drugs,True,batch6,-4.7192463874816895,0.2888120710849762,1.9231373071670532,3.424250602722168,2.315617799758911,0.8716272115707397,1.0,0.9929835200309752,0.8888888955116272,0.0,2.228460788726806,0.0,0.0,3.38293981552124,0.0,0.0,0.3348256051540375,0.0,0.0,7.0,18.0,3.0,0.0,0.0,0.3507477343082428,-4.7192463874816895
HQTDWJBBKDHVQK-UHFFFAOYSA-N,HQTDWJBBKDHVQK,O=C(NC1CCCCC1)n1c(=O)oc2ccccc21,geom_drugs,True,batch6,-6.023644924163818,0.3146978616714477,0.1807034313678741,1.89935564994812,3.2548089027404785,0.8364157676696777,1.0,1.0,1.0,0.0,2.2209200859069824,0.0,0.0154216699302196,2.033579111099243,0.0,0.0433390997350215,1.0,0.0,0.0,3.0,24.0,5.0,2.0,0.0706666633486747,0.2489373832941055,-6.023644924163818
HQVZOORKDNCGCK-UHFFFAOYSA-N,HQVZOORKDNCGCK,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,geom_drugs,True,batch6,-5.973134517669678,0.2400243431329727,3.6313326358795166,4.576858997344971,2.23897933959961,1.2368745803833008,1.0,1.0,0.5416666865348816,1.0,1.7283467054367063,0.0,0.0,5.266129016876221,0.0779713913798332,0.0,0.3295271098613739,0.0,0.0,3.0,18.0,1.0,1.0,0.0,0.1532949060201645,-5.973134517669678
HQXSFHZYGCXGAO-UHFFFAOYSA-N,HQXSFHZYGCXGAO,COc1cc(OC)cc(C2(C#N)CCN(C)CC2)c1,geom_drugs,True,batch6,-5.592471599578857,0.3266407251358032,2.6022629737854004,3.4145944118499756,1.8128684759140017,0.9144086241722108,1.0,1.0,0.7368420958518982,0.0,2.182129383087158,0.0,0.1209054887294769,2.523390293121338,0.719275712966919,0.1355661004781723,1.0,0.0,0.0,5.0,25.0,2.0,3.0,0.0,0.15052530169487,-5.592471599578857
HRBNRYAYRGUGDR-VXLYETTFSA-N,HRBNRYAYRGUGDR,C/C(=N\NC(=S)NC1CCCCC1)c1c(F)cccc1F,geom_drugs,True,batch6,-6.160811424255371,0.2569400072097778,2.327237129211426,3.383465528488159,1.899166226387024,0.9889032244682312,1.0,0.9208582043647766,0.7142857313156128,0.0,2.2151198387145996,0.0,0.0,4.570399761199951,0.1088586747646331,0.0,1.0,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.2203545719385147,-6.160811424255371
HRCGNUFNBJBUDJ-OZJVIUOXSA-N,HRCGNUFNBJBUDJ,CC1=CN2C(=N)/C(=C/c3ccc(C)o3)C(=O)N=C2S1,geom_drugs,True,batch6,-6.243195056915283,0.316937118768692,0.6493308544158936,1.3710592985153198,2.7995572090148926,0.8219354748725891,1.0,0.8154478669166565,0.8421052694320679,0.0,2.248620986938477,0.0,0.0,2.6242129802703857,0.0,0.0,0.2109082490205764,1.0,0.8868429660797119,5.0,12.0,5.0,1.0,0.1609999984502792,0.1709259301424026,-6.243195056915283
HRJOTRRWVWANLF-RQZCQDPDSA-N,HRJOTRRWVWANLF,CCCCNC(=S)N(C)/N=C/c1c(F)cccc1F,geom_drugs,True,batch6,-6.077200412750244,0.2639855742454529,2.420382499694824,3.868143796920776,2.64599084854126,0.9089319109916688,1.0,0.9208582043647766,0.7894737124443054,1.0,1.9695552587509155,0.0,0.0,5.019408702850342,0.2519567608833313,0.0,0.8040441274642944,0.0,0.0,2.0,17.0,3.0,0.0,0.0,0.6287910342216492,-6.077200412750244
HRKGWPYFZAQHNA-UHFFFAOYSA-N,HRKGWPYFZAQHNA,CCNC(=O)N1c2ccc(OCC)cc2C(C)=CC1(C)C,geom_drugs,True,batch6,-4.406984329223633,0.2358654141426086,4.387574195861816,4.8188252449035645,1.548672795295715,1.0260071754455566,0.927312195301056,0.8714034557342529,0.4761904776096344,0.0,2.2812399864196777,0.0,0.0010953878518193,6.632663249969482,0.1975567787885666,0.0416811890900135,0.7282512784004211,0.0,0.0,5.0,17.0,1.0,2.0,0.0,0.2071907669305801,-4.406984329223633
HRRREESSBPWQTF-VOTSOKGWSA-N,HRRREESSBPWQTF,O=C(/C=C/c1ccco1)NC(=S)N1CCCCC1,geom_drugs,True,batch6,-4.482233047485352,0.2263884097337722,4.497509479522705,5.1324076652526855,3.0232789516448975,0.855426549911499,0.7578669786453247,0.6460495591163635,0.5,1.0,1.8821812868118288,0.0,0.0,5.223980903625488,0.0,0.0,0.1311019212007522,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.1322687715291977,-4.482233047485352
HRVAOEIHXVWEDU-UHFFFAOYSA-N,HRVAOEIHXVWEDU,Cc1c(Cl)cccc1NC(=S)NCCC(C)C,geom_drugs,True,batch6,-5.361652851104736,0.2660922706127167,2.6407859325408936,3.572033405303955,3.1592202186584473,0.9027383327484132,1.0,0.8333140015602112,0.7058823704719543,1.0,1.8095431327819824,0.0,0.0,4.533528804779053,0.0,0.0,0.2791732549667358,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1630663424730301,-5.361652851104736
HRYJRDFXQFQHIW-UHFFFAOYSA-N,HRYJRDFXQFQHIW,CC1CCN(CC(=O)c2c[nH]c3ccccc23)CC1,geom_drugs,True,batch6,-6.244424819946289,0.2916980683803558,0.4286780059337616,1.9154025316238403,3.3203587532043457,0.9000716805458069,1.0,1.0,0.8421052694320679,1.0,1.7110071182250977,0.0,0.0547930300235748,3.9284398555755615,0.0,0.1251316368579864,0.3186444044113159,0.0,0.0,3.0,24.0,3.0,2.0,0.0,0.1633152663707733,-6.244424819946289
HSBFMPCYFMWBFX-UHFFFAOYSA-N,HSBFMPCYFMWBFX,O=C1NC(=Nc2ccc(F)cc2)SC1Cc1ccc(F)cc1,geom_drugs,True,batch6,-6.007325649261475,0.2554607391357422,0.511902391910553,1.4796911478042605,2.9509527683258057,0.9394121766090392,1.0,1.0,0.7272727489471436,1.0,1.821401834487915,0.0,0.0,2.8024275302886963,0.0,0.0,0.7380659580230713,1.0,0.332049161195755,6.0,18.0,3.0,1.0,0.0,0.1471269577741623,-6.007325649261475
HSHZCFOTJMOBTK-UHFFFAOYSA-N,HSHZCFOTJMOBTK,C=CCNC(=O)Nc1ccc2nc(C)sc2c1,geom_drugs,True,batch6,-5.280945301055908,0.3435173034667969,1.278577446937561,1.4300694465637207,2.619255781173706,0.7843154072761536,1.0,0.7935730814933777,0.8235294222831726,2.0,1.9660245180130005,0.0,0.0433539077639579,3.1356096267700195,0.6179201006889343,0.0433988720178604,0.7501664757728577,1.0,0.2940063774585724,7.0,14.0,4.0,2.0,0.0,0.1401249319314956,-5.280945301055908
HSKOYGRUWIFMGW-UHFFFAOYSA-N,HSKOYGRUWIFMGW,Brc1ccccc1OCCCN1CCOCC1,geom_drugs,True,batch6,-5.865972995758057,0.3440996706485748,1.423042893409729,1.0163570642471311,2.4690308570861816,0.861505389213562,1.0,1.0,0.8235294222831726,0.0,2.3037073612213135,0.0,0.1118728443980217,2.5133678913116455,0.7937440872192383,0.1258673816919326,1.0,0.0,0.0,10.0,24.0,2.0,3.0,0.0,0.1943064779043197,-5.865972995758057
HSLJICOYFKROTA-UHFFFAOYSA-N,HSLJICOYFKROTA,COc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch6,-3.932260036468506,0.2402457445859909,4.948229789733887,4.522542953491211,0.8156628012657166,0.8692759871482849,0.8412843346595764,0.6979365348815918,0.4736842215061188,1.0,1.8347867727279663,0.0,0.0,6.5257344245910645,0.2533734440803528,0.0,0.8026151061058044,0.0,0.0,1.0,14.0,2.0,1.0,0.0,0.1781941503286361,-3.932260036468506
HSMMEMZHOUCNPB-UHFFFAOYSA-N,HSMMEMZHOUCNPB,CCOC(=O)c1ccccc1NC(=O)COC,geom_drugs,True,batch6,-3.8052589893341064,0.3062420487403869,3.9959499835968018,2.960235118865967,1.1750903129577637,0.778523325920105,0.7934191823005676,0.6201061010360718,0.5882353186607361,1.0,1.77966046333313,0.0,0.0430771000683307,3.670278549194336,0.5614880323410034,0.0455259270966053,0.4668855667114258,0.0,0.0,3.0,11.0,3.0,3.0,0.0463000014424324,0.256312608718872,-3.8052589893341064
HSQHWPSYSKDHBM-KEKZHRQWSA-N,HSQHWPSYSKDHBM,CC(C)NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C,geom_drugs,True,batch6,-6.96954345703125,0.2563566863536834,0.4123120009899139,1.6478211879730225,3.063412666320801,0.993949830532074,1.0,1.0,0.9523809552192688,0.0,2.279576539993286,0.0,0.0,2.4331490993499756,0.1244535148143768,0.0,0.6893120408058167,1.0,0.266034722328186,9.0,27.0,4.0,2.0,0.0,0.5011728405952454,-6.96954345703125
HTCBVVCNZBVWFQ-UHFFFAOYSA-N,HTCBVVCNZBVWFQ,CCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,geom_drugs,True,batch6,-4.840221405029297,0.1873956173658371,4.72319221496582,3.840619802474976,0.6332852840423584,0.911627233028412,0.6971408128738403,0.6971408128738403,0.4210526347160339,1.0,1.6852426528930664,0.0,0.0,5.879418849945068,0.5999979376792908,0.0,0.5143217444419861,0.0,0.0,1.0,11.0,0.0,2.0,0.0,0.1719236969947815,-4.840221405029297
HTDANJHFONQUSL-UHFFFAOYSA-N,HTDANJHFONQUSL,COc1ccc(NC(=O)Nc2cccs2)cc1Cl,geom_drugs,True,batch6,-5.874715805053711,0.3016621470451355,3.0583953857421875,3.859408378601074,1.6303868293762207,0.8227956891059875,1.0,0.8333140015602112,0.6666666865348816,2.0,1.783929467201233,0.0,0.0117592634633183,4.780642986297607,0.2929966151714325,0.0439211800694465,0.7435977458953857,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.1786103993654251,-5.874715805053711
HTGGGQRKDDWKKW-UHFFFAOYSA-O,HTGGGQRKDDWKKW,CC(C[NH+]1CCCCC1)OC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch6,-4.695432186126709,0.2587684094905853,2.718277931213379,1.7947198152542114,1.9853413105010984,1.201577067375183,1.0,1.0,0.5769230723381042,0.0,2.423570156097412,0.0,0.0193424038589,1.6838668584823608,0.2847196459770202,0.0687249228358268,0.9805238246917723,0.0,0.0,6.0,29.0,4.0,2.0,0.0,0.2000699043273925,-4.695432186126709
HUFJNHJDTBXYIW-CCEZHUSRSA-N,HUFJNHJDTBXYIW,C(=C\c1nc(N2CCCCCC2)c2ccccc2n1)/c1ccccc1,geom_drugs,True,batch6,-4.484801292419434,0.2205308675765991,4.498405933380127,4.580652236938477,0.8271161913871765,1.144430160522461,0.9069556593894958,0.8454599976539612,0.4000000059604645,1.0,1.7186827659606934,0.0,0.0078139090910553,5.852609157562256,0.0,0.0907525345683097,0.519951343536377,0.0,0.0,8.0,16.0,1.0,0.0,0.0,0.1208614781498909,-4.484801292419434
HUFMZPMTGRJNFM-UHFFFAOYSA-O,HUFMZPMTGRJNFM,C[NH+](C)CCCOC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch6,-6.201655387878418,0.3014777302742004,0.8074166178703308,1.3119826316833496,3.2314538955688477,0.9357706308364868,1.0,1.0,0.8421052694320679,0.0,2.160478115081787,0.0,0.078108325600624,2.6427347660064697,0.6422109007835388,0.0844139605760574,1.0,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.1185902282595634,-6.201655387878418
HUGBQWPDXLPYNP-UHFFFAOYSA-N,HUGBQWPDXLPYNP,O=C1NC(=O)C2(COC(c3ccccc3Cl)OC2)S1,geom_drugs,True,batch6,-4.111055374145508,0.3104034066200256,2.481489896774292,3.4621522426605225,1.981749415397644,0.8321146965026855,1.0,0.6460495591163635,0.6842105388641357,0.0,2.3228771686553955,0.0,0.0,1.7188267707824707,0.5909097790718079,0.0,0.5388467311859131,0.0,0.0,2.0,11.0,5.0,2.0,0.0771666690707206,0.1323144882917404,-4.111055374145508
HUNIOCFOSMILFU-GHXNOFRVSA-N,HUNIOCFOSMILFU,O=c1[nH]c(/C(Cl)=C/c2c(F)cccc2Cl)nc2cc(Cl)ccc12,geom_drugs,True,batch6,-6.302671909332275,0.2462395429611206,2.946363925933838,2.449636697769165,1.560502290725708,0.9950107336044312,1.0,0.9934188723564148,0.6086956262588501,1.0,1.818105697631836,0.0,0.0,5.444977283477783,0.3775933980941772,0.0,0.2846756279468536,0.0,0.0,1.0,16.0,2.0,1.0,0.0,0.0886779502034187,-6.302671909332275
HUXDABLEJAOGSF-UHFFFAOYSA-N,HUXDABLEJAOGSF,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-5.47197151184082,0.2782047688961029,3.442854881286621,3.2873740196228027,0.8611509799957275,0.8601290583610535,0.9749765992164612,0.7198113203048706,0.6000000238418579,1.0,1.8257991075515747,0.0,0.0,4.4629740715026855,0.3968196511268616,0.0,0.1998096853494644,0.0,0.0,5.0,13.0,4.0,3.0,0.0,0.1611264050006866,-5.47197151184082
HUYYFZOLSHLWDH-UHFFFAOYSA-O,HUYYFZOLSHLWDH,Cc1cc(C)c([NH2+]C2=CC(=O)CC(C)(C)C2)c(C#N)c1,geom_drugs,True,batch6,-5.464702129364014,0.2599709033966064,3.4578723907470703,4.532616138458252,2.4184093475341797,0.9673405289649964,1.0,1.0,0.6000000238418579,0.0,2.34207820892334,0.0,0.0,2.063098669052124,0.6237951517105103,0.0,1.0,0.0,0.0,10.0,22.0,2.0,2.0,0.0,0.134613886475563,-5.464702129364014
HVJKOFIQTSADAR-UHFFFAOYSA-N,HVJKOFIQTSADAR,O=C(CSc1c[nH]c2ccccc12)NC1CCCC1,geom_drugs,True,batch6,-6.311803340911865,0.2652766406536102,0.9643019437789916,1.0886199474334717,2.7901079654693604,0.9050896167755128,1.0,1.0,0.8421052694320679,1.0,1.8319092988967896,0.0,0.0,1.8923274278640747,0.3432486057281494,0.0,0.7477759122848511,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1969064325094223,-6.311803340911865
HVSIKBYHUDFOEQ-UHFFFAOYSA-N,HVSIKBYHUDFOEQ,CC(NC(=S)Nc1ccccc1OC(F)F)C(C)(C)C,geom_drugs,True,batch6,-4.5858659744262695,0.2493827491998672,3.943348646163941,4.238162040710449,1.009845733642578,0.9760286808013916,1.0,0.8535974025726318,0.5,1.0,1.8622689247131348,0.0,0.0016554231988266,5.273049354553223,0.6902749538421631,0.0048473882488906,0.85813307762146,0.0,0.0,10.0,19.0,2.0,3.0,0.0,0.2050516009330749,-4.5858659744262695
HVXXRYOVSSCAAY-UHFFFAOYSA-N,HVXXRYOVSSCAAY,Cc1ccc2c(c1)C(O)(c1c(C)[nH]c3ccccc13)C(=O)N2,geom_drugs,True,batch6,-5.884481430053711,0.2406928539276123,4.517955303192139,5.503228187561035,2.324260711669922,0.948329746723175,0.9888078570365906,0.8454599976539612,0.5,2.0,1.9334475994110107,0.0,0.0,4.584895133972168,0.498380571603775,0.0,0.6669787764549255,0.0,0.0,5.0,15.0,2.0,2.0,0.0426666662096977,0.1491646468639373,-5.884481430053711
HVYCNQRICXLIGH-UHFFFAOYSA-N,HVYCNQRICXLIGH,O=S(=O)(Nc1ccc2c3c(cccc13)CC2)c1ccc(F)cc1,geom_drugs,True,batch6,-4.064754486083984,0.2290635108947754,4.932086944580078,3.480245590209961,-0.6387121677398682,0.9798136353492736,0.8838309645652771,0.5970152020454407,0.47826087474823,0.0,2.599695205688477,0.0,0.0,3.3224759101867676,0.6288318037986755,0.0,0.3408243954181671,1.0,0.4781148135662079,6.0,11.0,3.0,0.0,0.0,0.1613096445798874,-4.064754486083984
HWERWHYKXAXXAQ-LCYFTJDESA-N,HWERWHYKXAXXAQ,CC12CN3CCN(CC(C3)/C1=N/NC(N)=O)C2,geom_drugs,True,batch6,-7.401824474334717,0.3651605248451233,1.101460576057434,0.9854445457458496,2.655104398727417,0.7929462194442749,1.0,1.0,0.8823529481887817,0.0,2.1300580501556396,0.0,0.0615875385701656,2.144905805587769,0.310859739780426,0.0813503712415695,0.2587145864963531,2.0,1.5407520532608032,13.0,27.0,4.0,2.0,0.1551111042499542,0.2708759903907776,-7.401824474334717
HWQVWHXYAUKTKH-UHFFFAOYSA-N,HWQVWHXYAUKTKH,Cn1c2ccccc2c(=O)c2ccc(C#CC3(O)CCCCC3)cc21,geom_drugs,True,batch6,-5.438048839569092,0.2504923343658447,4.180312156677246,3.4503209590911865,0.3868766725063324,1.119913935661316,1.0,1.0,0.4799999892711639,0.0,2.2703800201416016,0.0,0.0,2.6829941272735596,0.4156254231929779,0.0,0.7452279925346375,0.0,0.0,11.0,23.0,1.0,2.0,0.0,0.1565790176391601,-5.438048839569092
HWRBKCKGDSRBJT-LZYBPNLTSA-N,HWRBKCKGDSRBJT,Cn1cccc1C(=O)N/N=C/c1c(Cl)cccc1Cl,geom_drugs,True,batch6,-5.989078998565674,0.2896785736083984,2.3916380405426025,3.3577768802642822,1.8666614294052124,0.869792103767395,1.0,0.8689863085746765,0.6842105388641357,0.0,2.1162729263305664,0.0,0.0,4.115226745605469,0.4673037528991699,0.0,0.7963892221450806,0.0,0.0,6.0,13.0,3.0,1.0,0.0,0.3215156197547912,-5.989078998565674
HWSMDJRVANESDR-UHFFFAOYSA-N,HWSMDJRVANESDR,O=CN1CC(=O)N(c2ccccc2)c2c([nH]c3ccccc23)C1,geom_drugs,True,batch6,-5.2820048332214355,0.1950253993272781,4.845834732055664,4.118753910064697,1.1323716640472412,0.9690322875976562,0.7813069820404053,0.6938678622245789,0.3913043439388275,1.0,1.7753804922103882,0.0,0.0,6.143772125244141,0.3748068213462829,0.0,0.2132112830877304,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.2069634199142456,-5.2820048332214355
HXDWZDFNSJMYLB-UHFFFAOYSA-N,HXDWZDFNSJMYLB,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(F)cc1)CC(=O)N2,geom_drugs,True,batch6,-4.5099310874938965,0.2268070876598358,5.110853672027588,5.423137187957764,1.3644814491271973,1.1993978023529053,0.9069556593894958,0.8454599976539612,0.3571428656578064,0.0,2.112785816192627,0.0,0.0,6.6673078536987305,0.188842624425888,0.0,0.5453468561172485,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.2262204438447952,-4.5099310874938965
HXEJRTUYMAKBFM-UHFFFAOYSA-N,HXEJRTUYMAKBFM,CC(NC(=O)c1cc(F)c(F)cc1Cl)C1CC2CCC1C2,geom_drugs,True,batch6,-5.81688117980957,0.2498178631067276,4.209293842315674,4.6258440017700195,1.9901825189590456,0.9682867527008056,1.0,1.0,0.523809552192688,1.0,1.9231617450714111,0.0,0.0,5.353396892547607,0.2448389083147049,0.0,0.0388374291360378,0.0,0.0,6.0,25.0,1.0,1.0,0.0,0.1813076883554458,-5.81688117980957
HXENFQLJJLGJQN-UHFFFAOYSA-N,HXENFQLJJLGJQN,O=C(CSc1ccc2ccccc2c1)NC1CCCc2ccccc21,geom_drugs,True,batch6,-5.604177474975586,0.250220239162445,1.056831121444702,2.4706881046295166,3.301388740539551,1.1536344289779663,1.0,0.9929835200309752,0.5600000023841858,0.0,2.1785149574279785,0.0,0.0,3.584108591079712,0.3551464080810547,0.0,1.0,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.132614403963089,-5.604177474975586
HXHULZQVWUJWIV-PPVYKKJJSA-N,HXHULZQVWUJWIV,CN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S,geom_drugs,True,batch6,-6.3084893226623535,0.344892680644989,1.2981359958648682,0.7412163615226746,2.7168428897857666,0.7831684350967407,1.0,0.8195165395736694,0.7777777910232544,0.0,2.109419584274292,0.0,0.0,2.626137971878052,0.7812323570251465,0.0,0.7208372354507446,0.0,0.0,7.0,14.0,4.0,1.0,0.0340000018477439,0.1664460748434066,-6.3084893226623535
HXWMISNOXRZGTI-UHFFFAOYSA-N,HXWMISNOXRZGTI,O=C(CCl)N1CCN(Cc2c(F)cccc2Cl)CC1,geom_drugs,True,batch6,-5.633359432220459,0.3387300670146942,3.5624542236328125,3.701106548309326,1.10821795463562,0.909820795059204,1.0,1.0,0.6315789222717285,0.0,2.1129932403564453,0.0,0.1445241272449493,3.048804998397827,0.6440163254737854,0.1453524380922317,1.0,0.0,0.0,5.0,19.0,1.0,2.0,0.0,0.245735615491867,-5.633359432220459
HYGLTAJWAPXMKK-UHFFFAOYSA-N,HYGLTAJWAPXMKK,CC(SCc1ccccc1)C(=O)Nc1ccccc1F,geom_drugs,True,batch6,-5.331584930419922,0.2458680421113968,4.38468074798584,3.0761044025421143,-0.0621126741170883,0.9366021752357484,0.9589627385139464,0.8714034557342529,0.5,1.0,1.9753440618515017,0.0,0.0,5.125586032867432,0.4754752516746521,0.0,0.7861661911010742,1.0,0.3565556704998016,9.0,17.0,0.0,1.0,0.0,0.1810623705387115,-5.331584930419922
HYJJPUOKGYSAKZ-UHFFFAOYSA-N,HYJJPUOKGYSAKZ,CC(C)c1ccc2nc(NC(=O)C3CC3)sc2c1,geom_drugs,True,batch6,-5.644777774810791,0.2777866125106811,0.2468089014291763,1.935008764266968,3.275496006011963,0.8539641499519348,0.9603270888328552,0.6679243445396423,0.6666666865348816,1.0,2.016270399093628,0.0,0.0,4.546806812286377,0.2229053229093551,0.0,0.5156625509262085,0.0,0.0,3.0,11.0,3.0,0.0,0.0,0.1682136058807373,-5.644777774810791
HYKUIGNVSBUUJB-UHFFFAOYSA-N,HYKUIGNVSBUUJB,O=C1NC2(CCCCCC2)N=C1c1ccc(Br)cc1,geom_drugs,True,batch6,-6.433202266693115,0.2738254368305206,0.1576133370399475,1.6390889883041382,3.412355661392212,0.9094193577766418,1.0,1.0,0.9473684430122375,0.0,2.3871185779571533,0.0,0.0,2.852632761001587,0.0,0.0,0.3388624787330627,0.0,0.0,6.0,25.0,3.0,1.0,0.0,0.1590518653392791,-6.433202266693115
HYMBLDBPSJFVFA-ZETCQYMHSA-N,HYMBLDBPSJFVFA,COC(=O)[C@H](C)NC(=O)Nc1ccccc1F,geom_drugs,True,batch6,-4.425973415374756,0.3766001760959625,2.468266010284424,3.5004777908325195,2.7792792320251465,0.7572186589241028,1.0,0.7238799929618835,0.7058823704719543,0.0,2.2776074409484863,0.0,0.024727476760745,1.678324580192566,0.3289225697517395,0.0441145226359367,0.7105575799942017,0.0,0.0,6.0,15.0,5.0,3.0,0.1238333359360694,0.129571720957756,-4.425973415374756
HYUUOECEUSDWTC-UHFFFAOYSA-N,HYUUOECEUSDWTC,COC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2,geom_drugs,True,batch6,-4.776343822479248,0.2857009470462799,3.4668726921081543,4.286042213439941,1.94858980178833,0.8898064494132996,1.0,0.8714034557342529,0.6842105388641357,1.0,1.7508399486541748,0.0,0.0328108631074428,4.39376163482666,0.4432884752750397,0.0468535348773002,0.8532925844192505,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.26903036236763,-4.776343822479248
HYVLRGLPMQAUPY-UHFFFAOYSA-N,HYVLRGLPMQAUPY,c1ccc2oc(C3=NNC(=NC4CC4)SC3)cc2c1,geom_drugs,True,batch6,-5.8980889320373535,0.2935229539871216,1.4999736547470093,3.0039918422698975,2.6166341304779053,0.8435555696487427,1.0,0.8932783007621765,0.7894737124443054,1.0,2.04415225982666,0.0,0.0,1.2902016639709473,0.7194424867630005,0.0,1.0,0.0,0.0,4.0,16.0,4.0,2.0,0.0,0.1735089868307113,-5.8980889320373535
HYWGSSJEACRWGV-UHFFFAOYSA-N,HYWGSSJEACRWGV,Cc1cc(S(=O)(=O)NC2CCCCC2)c(C)s1,geom_drugs,True,batch6,-4.744469165802002,0.2785707712173462,3.6325855255126953,4.37529182434082,1.6001579761505127,0.8721433877944946,1.0,0.8017104268074036,0.5882353186607361,1.0,2.0054218769073486,0.0,0.0,4.450942516326904,0.4478490054607391,0.0,0.4595202803611755,0.0,0.0,6.0,18.0,2.0,0.0,0.0,0.1467606574296951,-4.744469165802002
HZCADUPMUKWSCR-MDZDMXLPSA-N,HZCADUPMUKWSCR,CCC(CC)NC(=O)/C=C/c1ccccc1Cl,geom_drugs,True,batch6,-5.726850509643555,0.2707667648792267,2.5655629634857178,3.7187249660491943,2.7787816524505615,0.8690752983093262,0.9629845023155212,0.9070757627487184,0.6470588445663452,1.0,1.870734930038452,0.0,0.0,4.99277925491333,0.155571237206459,0.0,0.8516117930412292,0.0,0.0,2.0,15.0,1.0,0.0,0.0,0.1583788394927978,-5.726850509643555
HZEDDZHFSQFBGP-CLFYSBASSA-N,HZEDDZHFSQFBGP,COc1cccc2c(=O)c(C/C=C(/C)Cl)c(C)[nH]c12,geom_drugs,True,batch6,-4.675680160522461,0.2608901858329773,4.273035526275635,3.8352341651916504,0.4485257267951965,0.8981792330741882,0.972640097141266,0.9111444354057312,0.5263158082962036,1.0,1.8412156105041504,0.0,0.0,4.8462395668029785,0.4072574079036712,0.0,0.8407886028289795,0.0,0.0,6.0,18.0,1.0,2.0,0.0,0.176152229309082,-4.675680160522461
HZFONUHGJQMUKR-UHFFFAOYSA-N,HZFONUHGJQMUKR,CC1CN(c2cc([N+](=O)[O-])ccc2Cl)CC(C)N1,geom_drugs,True,batch6,-5.134597301483154,0.2828966379165649,3.763337612152099,4.7029266357421875,2.34584641456604,0.8549677133560181,0.9424740672111512,0.7076653242111206,0.6666666865348816,0.0,2.373295307159424,0.0,0.0002481771807651,7.933820247650147,0.2576498985290527,0.134531483054161,0.1927703917026519,0.0,0.0,2.0,12.0,4.0,1.0,0.0,0.1926698386669159,-5.134597301483154
HZIYJENFXOPSFC-UHFFFAOYSA-N,HZIYJENFXOPSFC,CC(C)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1,geom_drugs,True,batch6,-5.657957077026367,0.2952679395675659,2.084843635559082,3.481938123703003,2.695974111557007,0.8405734896659851,1.0,1.0,0.7222222089767456,1.0,1.940091609954834,0.0,0.0,5.0663838386535645,0.1161721795797348,0.0,0.6891842484474182,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1424158364534378,-5.657957077026367
HZJAZQJLZXWWSI-UHFFFAOYSA-O,HZJAZQJLZXWWSI,CCC1[NH+]=C(SC)NC(C)=C1C(=O)c1ccccc1,geom_drugs,True,batch6,-5.360116481781006,0.2878882884979248,3.466871976852417,3.4611592292785645,1.169385313987732,0.9293190240859984,1.0,0.9929835200309752,0.6315789222717285,0.0,2.166085958480835,0.0,0.0442791581153869,4.825234889984131,0.6384192705154419,0.0857007279992103,1.0,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.4562784433364868,-5.360116481781006
HZJRNNVBBUEJPR-UHFFFAOYSA-N,HZJRNNVBBUEJPR,Cc1nc(N)ncc1C(=O)Nc1ccccc1,geom_drugs,True,batch6,-5.346446514129639,0.3701570630073547,2.4112260341644287,1.6555505990982056,2.5597753524780273,0.738982081413269,0.999827802181244,0.6201061010360718,0.7058823704719543,1.0,2.0530378818511963,0.0,0.0,1.9671558141708376,0.5970588326454163,0.0,0.5125860571861267,1.0,0.5353642106056213,11.0,11.0,5.0,2.0,0.348333328962326,0.1169319227337837,-5.346446514129639
HZYSFSHMLOFYAD-UHFFFAOYSA-N,HZYSFSHMLOFYAD,Cc1ccc(NC(=O)C(c2ccccc2)C2CCCC2)cc1,geom_drugs,True,batch6,-4.814981460571289,0.2493730038404464,3.834087610244751,4.293376922607422,1.2010064125061035,1.0511541366577148,0.9888078570365906,0.8454599976539612,0.5,0.0,2.2436447143554688,0.0,0.0,4.112053871154785,0.3678759336471557,0.0,0.7483391761779785,0.0,0.0,10.0,16.0,2.0,1.0,0.0,0.1527295410633087,-4.814981460571289
IABGFGCHFSXSMN-UHFFFAOYSA-N,IABGFGCHFSXSMN,Cc1ccc(CCC(=O)Nc2ccccc2F)s1,geom_drugs,True,batch6,-5.135276794433594,0.2982990741729736,2.105792760848999,3.682513475418091,2.400329828262329,0.8355268836021423,1.0,0.9711086750030518,0.7222222089767456,1.0,1.980213522911072,0.0,0.0,3.7692432403564458,0.0,0.0,0.7134974002838135,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.1658912003040313,-5.135276794433594
IAEQCHXUPDOLKW-UHFFFAOYSA-N,IAEQCHXUPDOLKW,CSc1ncccc1C(=O)NCc1ccccc1Cl,geom_drugs,True,batch6,-5.2083024978637695,0.2793666124343872,1.3815284967422483,2.7341933250427246,2.773188352584839,0.8938207626342773,1.0,1.0,0.7894737124443054,0.0,2.2151851654052734,0.0,0.0,2.117717742919922,0.0917906016111373,0.0,0.4729308485984802,0.0,0.0,7.0,20.0,3.0,1.0,0.0,0.4186692535877228,-5.2083024978637695
IAHCNKULHLKBIL-UHFFFAOYSA-N,IAHCNKULHLKBIL,O=C(CN1CCOCC1)Nc1cccc(Br)c1,geom_drugs,True,batch6,-5.081934928894043,0.3160881400108337,0.1955665946006775,1.6695715188980105,3.423489570617676,0.8232257962226868,1.0,1.0,0.9411764740943908,0.0,2.316490888595581,0.0,0.0,2.2147538661956787,0.0,0.0,0.2964282035827636,0.0,0.0,2.0,23.0,4.0,1.0,0.0,0.1459944546222686,-5.081934928894043
IANNJXDZFQMSKL-UHFFFAOYSA-N,IANNJXDZFQMSKL,CC(NC(=O)Cc1ccc(Br)cc1)c1ccccc1,geom_drugs,True,batch6,-5.863270282745361,0.2693287432193756,1.2744064331054688,2.671591520309448,2.9158687591552734,0.9242724180221558,1.0,1.0,0.8421052694320679,0.0,2.293947458267212,0.0,0.0,2.9421186447143555,0.5977194905281067,0.0,0.6395192742347717,0.0,0.0,7.0,25.0,2.0,0.0,0.0,0.1903309077024459,-5.863270282745361
IASPSCLACALDQX-UHFFFAOYSA-N,IASPSCLACALDQX,CCC(CC)NC(=O)Cc1ccccc1OC,geom_drugs,True,batch6,-5.662246227264404,0.2928590476512909,0.5522227883338928,2.140760660171509,3.0028443336486816,0.8632831573486328,1.0,1.0,0.8823529481887817,0.0,2.2705514430999756,0.0,0.0,2.525009870529175,0.8056690692901611,0.0,0.8619296550750732,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.1586671322584152,-5.662246227264404
IBFVTRQNLIVELK-UHFFFAOYSA-N,IBFVTRQNLIVELK,Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1C,geom_drugs,True,batch6,-5.935267448425293,0.2682675421237945,1.0258917808532717,2.4249892234802246,3.1048431396484375,0.9720430374145508,1.0,1.0,0.8095238208770752,0.0,2.356379985809326,0.0,0.0200845189392566,2.6966307163238525,0.0,0.0427958741784095,1.0,0.0,0.0,8.0,23.0,3.0,1.0,0.0,0.2123772054910659,-5.935267448425293
IBGIFUBQMXBEEL-AATRIKPKSA-N,IBGIFUBQMXBEEL,O=C(/C=C/c1c(F)cccc1Cl)Nc1ncccn1,geom_drugs,True,batch6,-6.6952691078186035,0.3139763176441192,2.7277495861053467,1.512600660324097,1.408289909362793,0.8115555644035339,1.0,0.9318031668663024,0.6842105388641357,1.0,1.896007776260376,0.0,0.0,2.633859395980835,0.7790975570678711,0.0,0.1077806279063224,1.0,0.9997625350952148,7.0,16.0,2.0,0.0,0.0,0.1374253332614898,-6.6952691078186035
IBMAUEQRPGRLIX-UUILKARUSA-N,IBMAUEQRPGRLIX,COc1cc(Br)cc(/C=N/c2ncn[nH]2)c1O,geom_drugs,True,batch6,-4.574172496795654,0.3503607511520386,2.26922869682312,3.658228635787964,2.4224469661712646,0.7474408745765686,0.9479408860206604,0.59416264295578,0.7058823704719543,1.0,1.819623589515686,0.0,0.0,4.050540924072266,0.4723152220249176,0.0,1.0,1.0,0.2679759263992309,5.0,10.0,5.0,3.0,0.3248611092567444,0.1123168766498565,-4.574172496795654
IBNHZCMPMJDDIY-UHFFFAOYSA-N,IBNHZCMPMJDDIY,COc1ccccc1NC(=O)c1cc[n+]([O-])cc1,geom_drugs,True,batch6,-5.955839157104492,0.3506832122802734,0.6729036569595337,2.38216781616211,2.9196133613586426,0.7757419347763062,1.0,1.0,0.9444444179534912,0.0,2.3291139602661133,0.0,0.0,2.9602210521698,0.6161569952964783,0.0,1.0,0.0,0.0,4.0,22.0,4.0,2.0,0.0702666640281677,0.6775406002998352,-5.955839157104492
IBOXGQFTAOXOID-UHFFFAOYSA-N,IBOXGQFTAOXOID,O=C(CN1CCOCC1)Nc1c(Cl)cc(Cl)cc1Cl,geom_drugs,True,batch6,-4.99584436416626,0.2724299132823944,1.7329306602478027,1.5720068216323853,2.763321876525879,0.913777768611908,1.0,1.0,0.7368420958518982,0.0,2.1290154457092285,0.0,0.0,1.955026626586914,0.3763773739337921,0.0,0.5285637378692627,0.0,0.0,6.0,20.0,4.0,2.0,0.0,0.1636618077754974,-4.99584436416626
IBUCDUYBJWBWGK-UHFFFAOYSA-N,IBUCDUYBJWBWGK,Cc1sc(NC(=O)CCl)c(C(=O)c2ccccc2)c1C,geom_drugs,True,batch6,-5.21505880355835,0.2490768879652023,4.341352939605713,5.398925304412842,2.68717098236084,0.9401290416717528,0.9751304388046264,0.9192217588424684,0.550000011920929,1.0,1.6957552433013916,0.0,0.0,8.035534858703613,0.0,0.0,0.4381825923919678,0.0,0.0,3.0,16.0,1.0,0.0,0.0,0.2103538364171981,-5.21505880355835
IBWPARCNNQVTLZ-UHFFFAOYSA-N,IBWPARCNNQVTLZ,CCn1cc(Br)c(C(=O)NCc2ccco2)n1,geom_drugs,True,batch6,-5.90447473526001,0.339172899723053,0.2631500363349914,1.9632103443145752,3.3647589683532715,0.790652334690094,1.0,0.9703129529953004,0.9411764740943908,0.0,2.324293375015259,0.0,0.0,2.7272274494171143,0.0,0.0,0.6176605224609375,0.0,0.0,5.0,16.0,5.0,2.0,0.0010000000474974,0.1182159781455993,-5.90447473526001
IBZQAYTUWKZURD-UHFFFAOYSA-N,IBZQAYTUWKZURD,COC(=O)C1=C(C)NC(=O)NC1C1CC=CCC1,geom_drugs,True,batch6,-6.380443096160889,0.3120635449886322,2.11836314201355,1.4061810970306396,2.104119300842285,0.8388817310333252,1.0,1.0,0.8333333134651184,1.0,1.8697905540466309,0.0,0.0350897051393985,2.368016481399536,0.589919924736023,0.0417190119624137,0.7971218824386597,0.0,0.0,10.0,21.0,4.0,3.0,0.0990666672587394,0.1389385610818863,-6.380443096160889
ICAVJRLMNLXZFT-PTNGSMBKSA-N,ICAVJRLMNLXZFT,O=C1NC(=S)S/C1=C\c1cc2ccccc2nc1N1CCCCC1,geom_drugs,True,batch6,-4.660638809204102,0.2509956657886505,3.997375965118408,3.1629974842071533,1.2391932010650637,1.0884875059127808,1.0,0.8932783007621765,0.5,0.0,2.108992099761963,0.0,0.0,5.821970462799072,0.7677245140075684,0.0,0.1573805660009384,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.2943168878555298,-4.660638809204102
ICJZSDARRFSAJS-DUXPYHPUSA-N,ICJZSDARRFSAJS,O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC1=NCCS1,geom_drugs,True,batch6,-5.810366153717041,0.2370067238807678,4.509553909301758,3.586237907409668,0.3257079422473907,0.8530465960502625,0.7952245473861694,0.7952245473861694,0.5,1.0,1.9542816877365112,0.0,0.0,5.015200614929199,0.6460593342781067,0.0,0.6350764632225037,1.0,0.4812857508659363,4.0,13.0,0.0,1.0,0.0,0.1366599351167678,-5.810366153717041
ICKFFNBDFNZJSX-UHFFFAOYSA-O,ICKFFNBDFNZJSX,CN(C)CC[NH+](Cc1ccc(Cl)cc1)c1ccccn1,geom_drugs,True,batch6,-5.3747639656066895,0.2685733437538147,3.4626784324645996,3.9890575408935542,1.66182279586792,0.9938924908638,1.0,1.0,0.6499999761581421,1.0,1.7561389207839966,0.0,0.0493561811745166,5.213997840881348,0.4186710715293884,0.1360618472099304,1.0,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1703953295946121,-5.3747639656066895
ICMJOMIJFNZMLY-UHFFFAOYSA-O,ICMJOMIJFNZMLY,CC(=O)c1cccc([NH2+]c2cc(C)nc3c(C)cc(C)cc23)c1,geom_drugs,True,batch6,-5.744931221008301,0.2529325485229492,3.736109972000122,4.846533298492432,2.38692855834961,1.0617060661315918,1.0,0.94516521692276,0.52173912525177,0.0,2.2696995735168457,0.0,0.0026219063438475,7.153229713439941,0.4207843542098999,0.1304392963647842,0.1785584241151809,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.2014410197734832,-5.744931221008301
ICPRWRNESZKRGV-UHFFFAOYSA-N,ICPRWRNESZKRGV,COc1ccc(F)cc1S(=O)(=O)NC1CCCC1,geom_drugs,True,batch6,-3.447066307067871,0.2871983349323272,4.042768478393555,4.3619303703308105,1.0836180448532104,0.8385376334190369,0.9628775119781494,0.676061749458313,0.5555555820465088,1.0,1.954562187194824,0.0,0.0,4.607829570770264,0.3696564733982086,0.0,0.2986066341400146,0.0,0.0,8.0,15.0,3.0,1.0,0.0,0.1356489211320877,-3.447066307067871
ICQHZPQJYIHPPX-UHFFFAOYSA-N,ICQHZPQJYIHPPX,Cc1nc(NC2CCCC2)sc1C(=O)N(C)C,geom_drugs,True,batch6,-5.8958940505981445,0.2894702851772308,1.7567089796066284,2.8915958404541016,2.7536425590515137,0.8507240414619446,1.0,0.9751774072647096,0.8235294222831726,1.0,1.9822975397109983,0.0,0.0,2.2386791706085205,0.0291882641613483,0.0,0.7910643815994263,0.0,0.0,8.0,20.0,4.0,2.0,0.0,0.2409699112176895,-5.8958940505981445
ICSPUTXNJIVLKJ-UHFFFAOYSA-N,ICSPUTXNJIVLKJ,Cc1cc(NC(=O)c2ccc(Cl)cc2)c(C)cc1O,geom_drugs,True,batch6,-6.140481472015381,0.2686644792556762,2.5117928981781006,3.703902006149292,3.0058257579803467,0.8719426393508911,1.0,0.94516521692276,0.6842105388641357,2.0,1.9179255962371824,0.0,0.0,3.931854248046875,0.1057227402925491,0.0,0.3134070038795471,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.2908582091331482,-6.140481472015381
ICUTUKXCWQYESQ-UHFFFAOYSA-N,ICUTUKXCWQYESQ,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch6,-5.233320713043213,0.2963132560253143,2.0966272354125977,3.072195053100586,3.0110297203063965,0.8754121661186218,1.0,0.8811323046684265,0.6842105388641357,0.0,2.295746326446533,0.0,0.0205478128045797,2.7414281368255615,0.0,0.043313905596733,0.5525866746902466,0.0,0.0,1.0,15.0,3.0,2.0,0.0,0.1892973780632019,-5.233320713043213
IDFHLISMWHLZOI-UHFFFAOYSA-N,IDFHLISMWHLZOI,COc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl,geom_drugs,True,batch6,-5.408280372619629,0.2660118341445923,3.8868157863616943,4.687968730926514,2.5199291706085205,0.9029677510261536,1.0,0.8333140015602112,0.52173912525177,1.0,2.0193374156951904,0.0,0.0,4.955484390258789,0.2431398928165435,0.0,0.8173707723617554,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.1290730535984039,-5.408280372619629
IDHKKVPUYYYKHU-UHFFFAOYSA-N,IDHKKVPUYYYKHU,CC(C)Sc1nc2ccccc2n1CC(N)=O,geom_drugs,True,batch6,-5.983582019805908,0.3264089524745941,3.0247011184692383,4.291652202606201,2.214441299438477,0.8080860376358032,1.0,0.8454599976539612,0.7058823704719543,0.0,2.217276811599731,0.0,0.0,6.179696559906006,0.0,0.0,0.1575804054737091,0.0,0.0,3.0,16.0,2.0,1.0,0.0075833331793546,0.0926965028047561,-5.983582019805908
IDOQJONLXBRNRW-BQYQJAHWSA-N,IDOQJONLXBRNRW,Cc1c(/C=C/C(=O)c2ccccc2O)cnn1C,geom_drugs,True,batch6,-5.508918762207031,0.3186943233013153,2.6824216842651367,3.3273661136627197,1.7424209117889404,0.8048745393753052,1.0,0.9711086750030518,0.7222222089767456,1.0,1.8265812397003176,0.0,0.0,5.692315101623535,0.0530981160700321,0.0,0.5302818417549133,0.0,0.0,5.0,19.0,3.0,0.0,0.0,0.1694528460502624,-5.508918762207031
IENXZUWRUBNESG-UHFFFAOYSA-N,IENXZUWRUBNESG,O=C(NNC1=Nc2ccccc2SC1)c1ccc(Cl)cc1,geom_drugs,True,batch6,-6.047678470611572,0.2554875016212463,4.06398868560791,5.44064474105835,2.8178870677948,0.9392974972724916,1.0,0.7457547783851624,0.5714285969734192,1.0,2.0048627853393555,0.0,0.0,6.980499267578125,0.0809058919548988,0.0,0.5672926306724548,0.0,0.0,8.0,14.0,3.0,1.0,0.0,0.1348878443241119,-6.047678470611572
IEOKQSAQNXLJTC-UHFFFAOYSA-O,IEOKQSAQNXLJTC,O=C(C[n+]1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch6,-6.162569522857666,0.2523457109928131,0.642566442489624,1.705966234207153,2.939860582351685,1.0514981746673584,1.0,1.0,0.6399999856948853,0.0,2.3780596256256104,0.0,0.0004213482607156,6.411616325378418,0.1193987056612968,0.0111058447510004,0.5678422451019287,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.1211516857147216,-6.162569522857666
IEPIDJNRTPBMBR-UHFFFAOYSA-O,IEPIDJNRTPBMBR,CC1CC[NH+](CCCCOc2cccc(C(C)C)c2)CC1,geom_drugs,True,batch6,-3.89363694190979,0.2498360574245453,1.618618369102478,2.509033441543579,3.0268044471740723,1.1281147003173828,1.0,1.0,0.6190476417541504,1.0,1.9092763662338257,0.0,0.0209540389478206,5.308974742889404,0.0,0.1274115145206451,1.0,0.0,0.0,6.0,25.0,1.0,1.0,0.0,0.2769883573055267,-3.89363694190979
IEPYVUGXSJPOHQ-RIYZIHGNSA-N,IEPYVUGXSJPOHQ,Cc1occc1C(=O)N/N=C/c1cccnc1,geom_drugs,True,batch6,-4.974756717681885,0.3828931152820587,2.593644618988037,3.2881863117218018,1.6010819673538208,0.7356272339820862,1.0,0.7716982960700989,0.7058823704719543,0.0,2.369267702102661,0.0,0.0,3.104703187942505,0.0,0.0,0.5076947212219238,0.0,0.0,6.0,15.0,4.0,1.0,0.0998666658997535,0.2040238231420517,-4.974756717681885
IETSDDSVFULQJY-UHFFFAOYSA-N,IETSDDSVFULQJY,CN1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1,geom_drugs,True,batch6,-4.45380163192749,0.2053536176681518,4.355632305145264,3.3939497470855713,1.778943419456482,1.019182801246643,0.804593026638031,0.6201061010360718,0.4347825944423675,0.0,2.1019906997680664,0.0,0.0003915693669114,8.054357528686523,0.5350533723831177,0.1416845917701721,0.4573360085487366,0.0,0.0,0.0,11.0,3.0,1.0,0.0,0.1592999994754791,-4.45380163192749
IEWFLISZFADZRD-UHFFFAOYSA-N,IEWFLISZFADZRD,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)c(C)c1,geom_drugs,True,batch6,-5.6009416580200195,0.240306869149208,3.9788472652435303,5.3583502769470215,2.2755320072174072,1.1399856805801392,1.0,1.0,0.5199999809265137,1.0,2.0108511447906494,0.0,0.0,6.029035568237305,0.2934411764144897,0.0,0.6549943089485168,0.0,0.0,8.0,20.0,1.0,0.0,0.0,0.9542429447174072,-5.6009416580200195
IFBCMEZZZVSJEL-UHFFFAOYSA-N,IFBCMEZZZVSJEL,O=CN1Cc2[nH]c3ccccc3c2N(c2ccc(Cl)cc2)C1=O,geom_drugs,True,batch6,-5.250890731811523,0.1965256482362747,4.942373275756836,5.683340072631836,1.8962409496307373,0.9606881737709044,0.7813069820404053,0.6938678622245789,0.3913043439388275,1.0,1.656110405921936,0.0,0.0002111330832121,7.523612976074219,0.0802212283015251,0.0452086254954338,0.4238443374633789,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.3029626905918121,-5.250890731811523
IFGOXKISHLDSOC-UHFFFAOYSA-O,IFGOXKISHLDSOC,CCc1ccccc1OCCCC[NH+]1CCCC1,geom_drugs,True,batch6,-5.417805194854736,0.2932462096214294,1.8969612121582031,1.2904727458953855,2.8385493755340576,0.9485878348350524,1.0,1.0,0.7222222089767456,0.0,2.199582099914551,0.0,0.0662425383925437,4.915685176849365,0.6877783536911011,0.138271152973175,0.2669737339019775,0.0,0.0,16.0,30.0,1.0,2.0,0.0,0.1805046498775482,-5.417805194854736
IFGPPTJFFKIJIC-UHFFFAOYSA-N,IFGPPTJFFKIJIC,Cn1ncc(Br)c1NC(=O)CSc1ccc(Cl)cc1,geom_drugs,True,batch6,-5.339713096618652,0.2561680376529693,1.9974160194396973,3.2370293140411377,3.033562660217285,0.9151540994644164,0.9766618609428406,0.7457547783851624,0.5789473652839661,1.0,1.7699692249298096,0.0,0.0,4.192678928375244,0.0,0.0,0.4076197147369385,0.0,0.0,1.0,14.0,2.0,0.0,0.0,0.1536199450492859,-5.339713096618652
IFHCAFSBXYYRKF-UHFFFAOYSA-N,IFHCAFSBXYYRKF,Fc1ccccc1NC(=S)N1CCC(c2ccccc2)C1,geom_drugs,True,batch6,-5.936951637268066,0.2498086541891098,3.9998953342437744,4.7256269454956055,2.684499979019165,0.9683440923690796,1.0,1.0,0.523809552192688,1.0,2.083606719970703,0.0,0.0,6.044846057891846,0.1505014151334762,0.0,0.4289466738700866,0.0,0.0,3.0,21.0,1.0,1.0,0.0,0.1651563048362732,-5.936951637268066
IFHZOGDEYHFNQO-UHFFFAOYSA-N,IFHZOGDEYHFNQO,O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1Cl,geom_drugs,True,batch6,-6.048510551452637,0.1968078911304474,4.617191791534424,4.848980903625488,1.9945151805877688,0.9551254510879515,0.7721186280250549,0.7721186280250549,0.4545454680919647,1.0,1.8712804317474363,0.0,0.0036600152961909,1.0872739553451538,0.7854650020599365,0.0111715486273169,0.8064411878585815,0.0,0.0,0.0,14.0,0.0,1.0,0.0,0.3644616901874542,-6.048510551452637
IFKQKKSTPMBDNW-UHFFFAOYSA-N,IFKQKKSTPMBDNW,COc1ccc(CNC(=O)c2sccc2C)cc1,geom_drugs,True,batch6,-5.5315093994140625,0.3014876544475555,1.843600511550903,3.3279898166656494,2.7085235118865967,0.8471111059188843,1.0,1.0,0.7777777910232544,0.0,2.245436668395996,0.0,0.0,2.046795129776001,0.0714626386761665,0.0,0.4928893744945526,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1591891944408416,-5.5315093994140625
IFLHTOVJRHVZMC-UHFFFAOYSA-N,IFLHTOVJRHVZMC,CC(=NCc1ccccc1)C1=C(O)C(C)OC1=O,geom_drugs,True,batch6,-5.936489582061768,0.3289393186569214,1.900397777557373,1.4338666200637815,2.2049624919891357,0.8149964213371277,1.0,0.9970521926879884,0.7777777910232544,0.0,2.301931381225586,0.0,0.0163041613996028,1.9877649545669556,0.2039924561977386,0.0470846034586429,0.8022585511207581,0.0,0.0,7.0,19.0,4.0,2.0,0.0,0.1312660723924636,-5.936489582061768
IFQMQWIFUZQEBS-UHFFFAOYSA-N,IFQMQWIFUZQEBS,CCOC(=O)N1CCN(Cc2c(F)cccc2F)CC1,geom_drugs,True,batch6,-6.749334335327148,0.2815241515636444,2.3745627403259277,3.53442120552063,2.2734715938568115,0.9102509021759032,1.0,1.0,0.75,0.0,2.2674551010131836,0.0,0.0177110452204942,5.087320804595947,0.1993310153484344,0.0863000676035881,0.7032416462898254,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.2520719468593597,-6.749334335327148
IFYFISZNXVWBMG-UHFFFAOYSA-N,IFYFISZNXVWBMG,Fc1ccc2nc(Nc3nc4c(s3)CCCC4)sc2c1,geom_drugs,True,batch6,-5.885543346405029,0.2755286395549774,1.8837642669677737,3.2252941131591797,2.8666794300079346,0.8788530230522156,1.0,0.7923569679260254,0.699999988079071,1.0,1.9713743925094604,0.0,0.0,2.437987804412842,0.0,0.0,0.7831711769104004,0.0,0.0,2.0,13.0,3.0,1.0,0.0,0.1484040170907974,-5.885543346405029
IGFKBDLQKGAYTP-UHFFFAOYSA-N,IGFKBDLQKGAYTP,O=C1CN(C(=O)c2ccccc2)C(c2ccccc2)c2cc(F)ccc2N1,geom_drugs,True,batch6,-4.8808698654174805,0.2236754447221756,5.288882732391357,5.022724628448486,0.3395254015922546,1.1399569511413574,0.8934734463691711,0.7704821825027466,0.4074074029922485,0.0,2.199768304824829,0.0,0.0,5.617464542388916,0.5746269822120667,0.0,0.7461709976196289,0.0,0.0,5.0,14.0,2.0,2.0,0.0,0.187334269285202,-4.8808698654174805
IGRDWHBHFLHIQF-UHFFFAOYSA-N,IGRDWHBHFLHIQF,COc1cccc(CNc2ccc3c(c2)CCC3)c1,geom_drugs,True,batch6,-6.149069786071777,0.269609272480011,2.2585132122039795,1.1933825016021729,2.184041976928711,0.8931899666786194,1.0,1.0,0.7368420958518982,1.0,1.9645260572433472,0.0,0.0,3.5725786685943604,0.1221105232834816,0.0,0.2358491122722625,1.0,0.439267486333847,8.0,25.0,1.0,2.0,0.0,0.1274505406618118,-6.149069786071777
IGSLFTSLFSAGHV-UHFFFAOYSA-N,IGSLFTSLFSAGHV,CC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1,geom_drugs,True,batch6,-6.807681560516357,0.2742081880569458,0.6632179021835327,1.68693208694458,3.4179446697235107,0.8818925023078918,1.0,1.0,0.7894737124443054,1.0,1.8552037477493288,0.0,0.0,4.578207015991211,0.3829144537448883,0.0,0.131927877664566,0.0,0.0,11.0,19.0,4.0,2.0,0.0,0.1647839248180389,-6.807681560516357
IHJDQINDTGFENU-UHFFFAOYSA-N,IHJDQINDTGFENU,Cc1ccc(C(=O)OCC(=O)c2ccc[nH]2)s1,geom_drugs,True,batch6,-6.164515018463135,0.3598566055297851,0.6810969710350037,1.4684388637542725,2.92208480834961,0.7647311687469482,1.0,0.7935730814933777,0.8235294222831726,1.0,1.9973238706588743,0.0,0.0231697242707014,2.965395212173462,0.0,0.0469814799726009,0.4474015831947326,0.0,0.0,0.0,14.0,4.0,2.0,0.0,0.1264217644929886,-6.164515018463135
IHLKRVWMIRLFSW-UHFFFAOYSA-N,IHLKRVWMIRLFSW,COc1ccc(Br)cc1CNC(=O)Cc1cccs1,geom_drugs,True,batch6,-5.6641340255737305,0.2702480256557464,0.4973844587802887,1.9360496997833252,3.25219464302063,0.9210322499275208,1.0,1.0,0.8947368264198303,0.0,2.164600610733032,0.0,0.0,2.313965320587158,0.1887347251176834,0.0,0.552790641784668,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.1897938400506973,-5.6641340255737305
IHOXCOFHQSPDIR-UHFFFAOYSA-N,IHOXCOFHQSPDIR,CCOC(=O)C(NC(=O)c1ccccc1)=C(C)C,geom_drugs,True,batch6,-3.5010366439819336,0.2721409499645233,3.9869346618652344,5.086241722106934,2.3594748973846436,0.8512401580810547,0.8533965945243835,0.598231315612793,0.5555555820465088,1.0,2.092473030090332,0.0,0.0435678288340568,3.5256106853485107,0.4223898947238922,0.0447380580008029,0.4204179644584656,0.0,0.0,5.0,12.0,4.0,1.0,0.0,1.0,-3.5010366439819336
IHTIZRQXLNRVPB-UHFFFAOYSA-N,IHTIZRQXLNRVPB,CC1(C)CN=C(N(C(=O)Nc2ccccc2)c2ccccc2F)S1,geom_drugs,True,batch6,-0.9251978993415833,0.2269720584154129,4.601480960845947,5.155350685119629,1.4850651025772097,1.0770466327667236,0.8606687784194946,0.6501182317733765,0.375,0.0,2.5109434127807617,0.0,0.0234048273414373,4.759052753448486,0.5060436129570007,0.0429743602871894,1.0,0.0,0.0,1.0,13.0,2.0,1.0,0.0,0.9010298252105712,-0.9251978993415833
IHTRDBGVCSXOFT-UHFFFAOYSA-N,IHTRDBGVCSXOFT,Cc1ccc(NC(=S)NC(=O)C2CCCC2)cc1C,geom_drugs,True,batch6,-5.572103977203369,0.2560307383537292,3.1549885272979736,2.8197145462036133,0.8289489150047302,0.9370036125183104,1.0,0.8973469734191895,0.6315789222717285,1.0,1.9388080835342407,0.0,0.0,5.300079345703125,0.5317443013191223,0.0,0.3585602939128876,0.0,0.0,12.0,18.0,2.0,2.0,0.0,0.2141543626785278,-5.572103977203369
IHUCOFCWZZXKSE-UHFFFAOYSA-N,IHUCOFCWZZXKSE,Cc1cc(Cc2cc(C)c(N)cc2C)c(C)cc1N,geom_drugs,True,batch6,-7.332635402679443,0.2552743852138519,0.2510713636875152,1.9525288343429563,3.2486789226531982,0.9402150511741638,1.0,1.0,1.0,1.0,2.014976739883423,0.0,0.0,5.3761138916015625,0.4373111128807068,0.0,1.0,1.0,0.4230976998806,10.0,31.0,2.0,2.0,0.0,0.5229165554046631,-7.332635402679443
IHZCJVANZPHHSU-UHFFFAOYSA-N,IHZCJVANZPHHSU,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccoc1,geom_drugs,True,batch6,-5.821038246154785,0.3066019713878631,3.542327642440796,4.231784820556641,1.8214805126190183,0.8068530559539795,0.9572774171829224,0.8454599976539612,0.5789473652839661,1.0,1.8628212213516235,0.0,0.0,4.174220085144043,0.5183509588241577,0.0,1.0,1.0,0.2730304598808288,7.0,16.0,2.0,2.0,0.1949999928474426,0.2581211626529693,-5.821038246154785
IIALNEPCMBWVKM-UHFFFAOYSA-N,IIALNEPCMBWVKM,O=C1CC(c2ccco2)CC2=C1C1c3ccccc3C(=O)N1c1ccccc1N2,geom_drugs,True,batch6,-4.636741638183594,0.2254140377044677,5.491794586181641,5.0029778480529785,1.2041963338851929,1.1974194049835205,0.9013687372207642,0.8454599976539612,0.3448275923728943,0.0,2.119960069656372,0.0,0.0,4.397578716278076,0.8247916102409363,0.0,0.705443799495697,0.0,0.0,6.0,16.0,1.0,3.0,0.0085000004619359,0.3105551302433014,-4.636741638183594
IIATZLIZEDPFLX-UHFFFAOYSA-N,IIATZLIZEDPFLX,Fc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)cc1,geom_drugs,True,batch6,-5.757487773895264,0.2425236999988556,3.995686054229736,4.638365268707275,1.4807301759719849,0.945032238960266,0.9453604221343994,0.7704821825027466,0.523809552192688,1.0,1.9984076023101809,0.0,0.00442122714594,6.968198776245117,0.3292360007762909,0.1538914889097213,0.8836768865585327,0.0,0.0,5.0,14.0,2.0,2.0,0.0,0.8178622126579285,-5.757487773895264
IIFJYQSRHFESQN-UHFFFAOYSA-N,IIFJYQSRHFESQN,O=C(Cc1ccc(Br)cc1)NC1CCCc2ccccc21,geom_drugs,True,batch6,-5.603645324707031,0.2454954236745834,2.0684871673583984,3.3428866863250732,2.4371094703674316,1.0021792650222778,1.0,1.0,0.6666666865348816,1.0,2.0831336975097656,0.0,0.0,2.877715587615967,0.0,0.0,0.5628533959388733,0.0,0.0,3.0,21.0,2.0,0.0,0.0,0.1670100688934326,-5.603645324707031
IILDXKCGGVSCJN-UHFFFAOYSA-O,IILDXKCGGVSCJN,CC(C[NH+]1CCCC1)OC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-6.56340217590332,0.2919430434703827,1.2131282091140747,1.057709574699402,2.3281173706054688,0.9413333535194396,1.0,1.0,0.7894737124443054,0.0,2.304680585861206,0.0,0.0598337016999721,2.0377185344696045,0.7286040782928467,0.0838721543550491,0.9208565950393676,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.1430082619190216,-6.56340217590332
IIMZEHJNRATVMD-UHFFFAOYSA-N,IIMZEHJNRATVMD,CC1(C)CC(=O)C2=C(C1)NCN(Cc1ccccc1)C2,geom_drugs,True,batch6,-6.546401500701904,0.251377135515213,2.651247262954712,3.971163511276245,2.6609046459198,0.9591684341430664,1.0,1.0,0.699999988079071,1.0,1.762973070144653,0.0,0.0,6.195498943328857,0.0,0.0,0.5016297101974487,0.0,0.0,4.0,24.0,2.0,1.0,0.0,0.1478520333766937,-6.546401500701904
IIPSUWYEQCSPMT-UHFFFAOYSA-N,IIPSUWYEQCSPMT,CCc1ccc(-c2ccc(C(=O)O)c(C)n2)cc1,geom_drugs,True,batch6,-4.76377534866333,0.3425282537937164,2.462654829025269,3.7569737434387207,2.345923662185669,0.8209032416343689,1.0,1.0,0.7222222089767456,0.0,2.453238010406494,0.0,0.055350411683321,4.12673282623291,0.0,0.137213721871376,0.2938845157623291,0.0,0.0,3.0,22.0,1.0,0.0,0.0,0.1455705910921096,-4.76377534866333
IIVBNXICDXKVBQ-UHFFFAOYSA-N,IIVBNXICDXKVBQ,Cc1nn(C)c(C)c1NS(=O)(=O)c1ccccc1,geom_drugs,True,batch6,-4.078660011291504,0.2691898941993713,3.795114517211914,4.167686462402344,1.4452102184295654,0.8367311954498291,0.886492133140564,0.676061749458313,0.5,1.0,1.950893759727478,0.0,0.0,5.4900126457214355,0.2635638415813446,0.0,0.5451714396476746,0.0,0.0,6.0,15.0,3.0,0.0,0.0399000011384487,0.1456013917922973,-4.078660011291504
IJHXLCIYSUIQPQ-UHFFFAOYSA-N,IJHXLCIYSUIQPQ,Cc1cc(C(=O)Nc2ccccc2)nn1C(C)(C)C,geom_drugs,True,batch6,-5.327906131744385,0.2765890657901764,1.3980059623718262,2.5445237159729004,3.0263423919677734,0.9013333320617676,1.0,1.0,0.7894737124443054,0.0,2.2494254112243652,0.0,0.0,1.8144820928573608,0.270590990781784,0.0,0.6767324209213257,0.0,0.0,3.0,19.0,4.0,1.0,0.0,0.1847932636737823,-5.327906131744385
IJILAXXAWSYFLJ-XMHGGMMESA-N,IJILAXXAWSYFLJ,Cc1ccc(/C=C2\CCCC3=C2NC(=S)NC3c2ccc(C)cc2)cc1,geom_drugs,True,batch6,-5.9293341636657715,0.2500360310077667,4.644327163696289,3.942281484603882,0.2575419545173645,1.2228816747665403,1.0,1.0,0.4615384638309479,0.0,2.201073408126831,0.0,0.0,5.4732160568237305,0.6176082491874695,0.0,0.5680428743362427,0.0,0.0,6.0,22.0,0.0,2.0,0.0,0.1917405873537063,-5.9293341636657715
IJNGKRXGASMSBI-UHFFFAOYSA-N,IJNGKRXGASMSBI,CCOC(=O)C1CCCN(Cc2ccccc2C)C1,geom_drugs,True,batch6,-5.397036552429199,0.2682845592498779,3.019076108932495,4.422591686248779,2.3782968521118164,0.9486165046691896,1.0,1.0,0.5789473652839661,0.0,2.1332569122314453,0.0,0.0107854418456554,5.539429664611816,0.0,0.0847391188144683,0.3031512200832367,0.0,0.0,6.0,22.0,1.0,1.0,0.0,0.2377612590789795,-5.397036552429199
IJYMNXKIBGOXHZ-DHDCSXOGSA-N,IJYMNXKIBGOXHZ,O=C(N/N=C\c1ccncc1)c1ccccc1O,geom_drugs,True,batch6,-5.219240188598633,0.3594761788845062,1.1271358728408811,0.9861654043197632,2.7552452087402344,0.7646738290786743,1.0,0.9670400023460388,0.8333333134651184,0.0,2.3680567741394043,0.0,0.0,1.4200527667999268,0.6096312403678894,0.0,1.0,0.0,0.0,3.0,17.0,4.0,1.0,0.1943999975919723,0.2654320895671844,-5.219240188598633
IKKURJLLYOZJEN-UHFFFAOYSA-N,IKKURJLLYOZJEN,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1Br,geom_drugs,True,batch6,-7.156676292419434,0.2538033127784729,1.3334921598434448,2.543055534362793,3.037471294403076,1.0007741451263428,1.0,1.0,0.8571428656578064,1.0,2.0624945163726807,0.0,0.0181519780308008,2.311300039291382,0.2248634546995163,0.0442286841571331,0.5945303440093994,0.0,0.0,6.0,23.0,4.0,1.0,0.0,0.2256929129362106,-7.156676292419434
IKUBFGZYUXDDRM-UHFFFAOYSA-N,IKUBFGZYUXDDRM,Cc1ccc(C(=O)NC(C)C2CC3CCC2C3)c(C)c1,geom_drugs,True,batch6,-5.716971397399902,0.2558543682098388,2.7610604763031006,3.3191475868225098,1.796018362045288,0.9986236691474916,1.0,1.0,0.75,0.0,2.1251144409179688,0.0,0.0,3.6641244888305664,0.2904134094715118,0.0,0.7788744568824768,0.0,0.0,9.0,25.0,2.0,1.0,0.0,0.1688800603151321,-5.716971397399902
ILDXDHGIXWBHLY-UHFFFAOYSA-N,ILDXDHGIXWBHLY,CC1(C)C(c2ccccc2)=NC(c2cccnc2)N1O,geom_drugs,True,batch6,-6.147332191467285,0.2639195322990417,3.0825753211975098,2.233997344970703,2.5293009281158447,0.9091325998306274,1.0,0.9192217588424684,0.699999988079071,1.0,2.0387768745422363,0.0,0.0,3.575338125228882,0.2504071593284607,0.0,0.3583527505397796,1.0,0.6835111975669861,8.0,16.0,4.0,1.0,0.0,0.1451239883899688,-6.147332191467285
ILIJYNTWIPCYLF-UHFFFAOYSA-O,ILIJYNTWIPCYLF,CC(C)(C)C(O)(CC#CC[NH+]1CCCC1)c1ccccc1,geom_drugs,True,batch6,-6.024332523345947,0.2792582213878631,1.141635179519653,2.358046531677246,2.907654285430908,1.089433670043945,1.0,1.0,0.761904776096344,0.0,2.31660795211792,0.0,0.0628507584333419,5.043697834014893,0.4478183388710022,0.1470199525356292,1.0,0.0,0.0,14.0,31.0,1.0,2.0,0.0,0.1622110158205032,-6.024332523345947
ILJZYDLLTVZADC-KNTRCKAVSA-N,ILJZYDLLTVZADC,O=C(N/N=C1\CCCc2ccccc21)c1ccccc1Cl,geom_drugs,True,batch6,-4.960182189941406,0.2642628252506256,3.3076295852661133,1.9805645942687988,1.219410061836243,0.9447168707847596,1.0,1.0,0.5714285969734192,0.0,2.206651210784912,0.0,0.0,4.542801380157471,0.7538014650344849,0.0,0.2024937570095062,0.0,0.0,8.0,21.0,2.0,0.0,0.0,0.1855061650276184,-4.960182189941406
ILKGZCQNPRKMJP-UHFFFAOYSA-N,ILKGZCQNPRKMJP,COc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1,geom_drugs,True,batch6,-5.806845664978027,0.2680098712444305,0.6255820393562317,1.8600252866744995,3.098893880844116,0.9310107231140136,1.0,1.0,0.7272727489471436,0.0,2.2890141010284424,0.0,0.0010836586588993,5.694766521453857,0.2533672153949737,0.010272342711687,0.6447010636329651,0.0,0.0,1.0,20.0,2.0,2.0,0.0,0.2556933164596557,-5.806845664978027
ILLYKWOXKJAIFN-UHFFFAOYSA-N,ILLYKWOXKJAIFN,Cc1cc(C)nc(NC(=O)Cc2ccc(Cl)cc2)c1,geom_drugs,True,batch6,-5.314300060272217,0.2810161113739013,2.0912396907806396,3.2978246212005615,2.319061279296875,0.8896057605743408,1.0,1.0,0.7368420958518982,0.0,2.2085423469543457,0.0,0.0,3.5963988304138184,0.3119733929634094,0.0,0.8177752494812012,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.1741755008697509,-5.314300060272217
ILQJPZNAOPCJMJ-UHFFFAOYSA-N,ILQJPZNAOPCJMJ,c1ccc(CCN2CCN=C2Nc2ccccc2)cc1,geom_drugs,True,batch6,-4.819212913513184,0.2698017060756683,3.5861496925354004,4.720249176025391,2.890681505203247,0.930838704109192,1.0,1.0,0.6499999761581421,0.0,2.1769063472747803,0.0,0.004966836888343,5.632567405700684,0.0782921239733696,0.0436095595359802,0.2784015536308288,0.0,0.0,4.0,23.0,2.0,0.0,0.0,0.2598847448825836,-4.819212913513184
ILRBYLNWMLZZKG-UHFFFAOYSA-N,ILRBYLNWMLZZKG,CC1CN=C(N(C(=O)Nc2ccccc2)c2ccc(F)cc2)S1,geom_drugs,True,batch6,-1.0706253051757812,0.153795376420021,5.25624418258667,5.930863380432129,1.6246200799942017,1.0182079076766968,0.5970152020454407,0.5970152020454407,0.304347813129425,0.0,2.4901726245880127,0.0,0.0009747896692715,6.722735404968262,0.2189509272575378,0.0433813482522964,0.5587815046310425,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.4450255930423736,-1.0706253051757812
ILWVRVJPGIIYNZ-UHFFFAOYSA-N,ILWVRVJPGIIYNZ,OCCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2,geom_drugs,True,batch6,-4.98694372177124,0.2553865015506744,3.18096923828125,2.5343587398529053,2.0257973670959473,1.0032974481582642,1.0,1.0,0.6666666865348816,0.0,2.2908406257629395,0.0,0.0,3.1032581329345703,0.0282201841473579,0.0,0.2925122380256653,1.0,0.6659259796142578,11.0,22.0,3.0,2.0,0.0,0.2091709226369857,-4.98694372177124
IMEUOMKMOTYOQB-UHFFFAOYSA-N,IMEUOMKMOTYOQB,CCc1ccc(C(=O)NCc2cnn(C)c2)s1,geom_drugs,True,batch6,-5.356425762176514,0.3243757486343384,0.6965085864067078,1.6191728115081787,3.1754274368286133,0.8109821081161499,1.0,1.0,0.9411764740943908,0.0,2.340430736541748,0.0,0.0,2.19041109085083,0.0,0.0,0.4730496704578399,0.0,0.0,7.0,19.0,4.0,1.0,0.0,0.139989361166954,-5.356425762176514
IMKDWHSFLXKZTF-UHFFFAOYSA-N,IMKDWHSFLXKZTF,CC(NC(=O)CSc1ccccc1)c1ccccc1,geom_drugs,True,batch6,-5.991441249847412,0.2605731189250946,2.02732253074646,3.50695538520813,2.648188829421997,0.9199140071868896,1.0,0.9711086750030518,0.6842105388641357,1.0,1.8782824277877808,0.0,0.0,3.0260791778564453,0.5563068389892578,0.0,0.5483010411262512,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.2872807383537292,-5.991441249847412
IMMDJSCWQOYORX-FLIBITNWSA-N,IMMDJSCWQOYORX,CC(C)(C)c1ccc(/C=C2\SC(=O)N=C2N)cc1,geom_drugs,True,batch6,-6.780548095703125,0.298103928565979,0.5806874632835388,1.9250783920288088,3.132002592086792,0.8624516129493713,1.0,1.0,0.9444444179534912,1.0,1.95622980594635,0.0,0.0329477004706859,4.722572326660156,0.3889339566230774,0.0588197745382785,0.7736035585403442,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.1446898579597473,-6.780548095703125
IMNYEUIAFHLLFV-UHFFFAOYSA-N,IMNYEUIAFHLLFV,CC1CC1C(=O)Nc1nc(-c2ccccn2)cs1,geom_drugs,True,batch6,-5.412576675415039,0.3096738755702972,2.9318580627441406,3.8914637565612793,2.5181689262390137,0.8178351521492004,1.0,0.7198113203048706,0.6666666865348816,1.0,1.8374886512756348,0.0,0.0,6.222067832946777,0.2265398204326629,0.0,0.5455195307731628,0.0,0.0,4.0,12.0,3.0,1.0,0.0,0.1117524057626724,-5.412576675415039
IMQJGZLZQIWDCK-UHFFFAOYSA-N,IMQJGZLZQIWDCK,Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1Cl,geom_drugs,True,batch6,-5.669226169586182,0.2681540548801422,3.4322125911712646,3.499086856842041,1.2988182306289673,0.8970322608947754,1.0,0.8852009773254395,0.6315789222717285,1.0,1.872681260108948,0.0,0.0,5.143811225891113,0.1888030022382736,0.0,1.0,0.0,0.0,6.0,17.0,2.0,0.0,0.0,0.1385367214679718,-5.669226169586182
IMXNYAVLGQSQTI-UHFFFAOYSA-N,IMXNYAVLGQSQTI,COCC(=O)N=Nc1c(O)[nH]c2ccccc12,geom_drugs,True,batch6,-6.24561071395874,0.3517354428768158,3.507758140563965,2.920877695083618,2.745929002761841,0.7259641289710999,0.92465478181839,0.6938678622245789,0.6470588445663452,2.0,1.9398223161697388,0.0,0.0,4.862576961517334,0.3112786114215851,0.0,0.3469134569168091,0.0,0.0,3.0,12.0,3.0,2.0,0.2253333330154419,0.2654619514942169,-6.24561071395874
INBPQAJYHSJVRY-UHFFFAOYSA-N,INBPQAJYHSJVRY,Cc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2,geom_drugs,True,batch6,-5.58193302154541,0.2984808981418609,3.8939497470855713,4.691169738769531,1.7818503379821775,0.8525304794311523,1.0,0.9711086750030518,0.550000011920929,0.0,2.27811861038208,0.0,0.0,8.008343696594238,0.10566346347332,0.0,0.7134240865707397,0.0,0.0,4.0,19.0,1.0,1.0,0.0281666666269302,0.1198708415031433,-5.58193302154541
INLJVXVSKYGJAY-UHFFFAOYSA-N,INLJVXVSKYGJAY,CC1(C)C(CSc2nc3ccccc3[nH]2)C1(Cl)Cl,geom_drugs,True,batch6,-5.324981689453125,0.2451375275850296,3.5106844902038574,3.27150559425354,1.0609769821166992,0.8974050283432007,0.9084870219230652,0.6719930768013,0.5555555820465088,1.0,2.0428197383880615,0.0,0.0,4.324283123016357,0.0,0.0,0.4223518967628479,0.0,0.0,6.0,13.0,2.0,0.0,0.0,0.1106199026107788,-5.324981689453125
INSSVAHNLZBQMK-UHFFFAOYSA-N,INSSVAHNLZBQMK,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCCC3)cc1,geom_drugs,True,batch6,-5.277275085449219,0.2588986456394195,3.9660022258758545,4.329399108886719,1.437405705451965,0.9773476719856262,1.0,0.94516521692276,0.5714285969734192,0.0,2.1472835540771484,0.0,0.0009988627862185,7.439280509948731,0.1324996948242187,0.1785527616739273,0.4005317986011505,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.2784437537193298,-5.277275085449219
INYNKFRIKFSGJU-UHFFFAOYSA-N,INYNKFRIKFSGJU,Cc1c(NC(=O)Nc2ccccc2Cl)sc(=S)n1C,geom_drugs,True,batch6,-5.825246334075928,0.2652707099914551,4.103770732879639,4.877996444702148,2.247576951980591,0.9009032249450684,0.97819322347641,0.598231315612793,0.5789473652839661,1.0,1.8469889163970947,0.0,0.0088440934196114,5.114302635192871,0.2097911238670349,0.0442137382924556,0.6063075661659241,0.0,0.0,5.0,11.0,3.0,1.0,0.0,0.1822739839553833,-5.825246334075928
IOFZANGNYWGGJN-UHFFFAOYSA-N,IOFZANGNYWGGJN,Cc1ccc(NC(=O)CN2CCOCC2)cc1C,geom_drugs,True,batch6,-5.553951740264893,0.2791489660739898,3.1347665786743164,3.778945207595825,1.4260034561157229,0.8709104061126709,1.0,0.9711086750030518,0.6666666865348816,1.0,1.904298424720764,0.0,0.0,3.969313144683838,0.4231013059616089,0.0,0.3710407614707947,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1512717008590698,-5.553951740264893
IOIBZFRQAKDLMT-UHFFFAOYSA-N,IOIBZFRQAKDLMT,CC(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N,geom_drugs,True,batch6,-4.7105817794799805,0.2330587953329086,4.627877712249756,5.258456707000732,1.6074297428131104,0.9146666526794434,0.8429226875305176,0.6938678622245789,0.4545454680919647,0.0,2.4925873279571533,0.0,0.0003887319471687,6.417026042938232,0.2529305517673492,0.0103356186300516,0.7423309087753296,0.0,0.0,2.0,12.0,1.0,0.0,0.0,0.1109044477343559,-4.7105817794799805
IOKZEPVYTVBVRT-UHFFFAOYSA-N,IOKZEPVYTVBVRT,CC(C)c1ccc(N2C(=O)CC(=O)NC2=O)cc1,geom_drugs,True,batch6,-6.292533874511719,0.3452200591564178,1.1768310070037842,2.56194806098938,3.0692224502563477,0.795068085193634,1.0,0.86733478307724,0.8333333134651184,0.0,2.6819941997528076,0.0,0.0207983944565057,1.480700135231018,0.5937426090240479,0.043548434972763,0.8238990902900696,0.0,0.0,2.0,15.0,5.0,1.0,0.1080000028014183,0.1365881711244583,-6.292533874511719
IPBPIXNLSBVMCK-UHFFFAOYSA-N,IPBPIXNLSBVMCK,Oc1c(C(c2ccc(Cl)cc2)N2CCCC2)cc(Cl)c2cccnc12,geom_drugs,True,batch6,-4.810305118560791,0.3039399087429046,4.515874862670898,5.495461463928223,2.4123573303222656,1.1448602676391602,0.9945148825645448,0.9070757627487184,0.4399999976158142,1.0,1.609422206878662,0.0,0.1445296257734298,3.101454257965088,0.6955373287200928,0.1448809504508972,1.0,0.0,0.0,6.0,16.0,1.0,2.0,0.0,0.1371584087610244,-4.810305118560791
IPBSEDNTUDAHIF-LRQRDZAKSA-N,IPBSEDNTUDAHIF,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccccn3)N3CCC[C@@]123,geom_drugs,True,batch6,-4.975962162017822,0.295376569032669,2.5220258235931396,2.683006048202514,1.3280081748962402,1.1831398010253906,1.0,1.0,0.7307692170143127,0.0,2.12004017829895,0.0,0.1006045341491699,2.1187310218811035,0.8163785934448242,0.134758323431015,1.0,0.0,0.0,13.0,31.0,4.0,2.0,0.0,0.2692956924438476,-4.975962162017822
IPNYWESNDBXTQP-UHFFFAOYSA-N,IPNYWESNDBXTQP,C=CCNC(=S)N(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch6,-2.9091572761535645,0.2533492147922516,4.235162734985352,4.942842483520508,1.707828402519226,1.0289891958236694,1.0,0.8495286703109741,0.523809552192688,0.0,2.196812868118286,0.0,0.0,3.166318416595459,0.0,0.0,0.8367356061935425,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1432227939367294,-2.9091572761535645
IPPBKLDVKWSUJV-UHFFFAOYSA-N,IPPBKLDVKWSUJV,CC(CC(=O)NCc1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch6,-5.822439670562744,0.2601970732212066,1.964671850204468,3.3984670639038086,2.934457540512085,0.965964138507843,1.0,1.0,0.75,0.0,2.2233710289001465,0.0,0.0,3.1715869903564453,0.5010066032409668,0.0,0.6381656527519226,0.0,0.0,6.0,26.0,2.0,1.0,0.0,0.3063980937004089,-5.822439670562744
IPUWCNZNSVCKTI-UHFFFAOYSA-N,IPUWCNZNSVCKTI,S=C(Nc1ccc(Cl)cc1)N1N=CCC1c1ccccc1,geom_drugs,True,batch6,-4.693004131317139,0.2391498535871505,4.220710277557373,3.6229405403137207,2.2025222778320312,0.9694910645484924,0.9180957078933716,0.7076653242111206,0.523809552192688,0.0,2.1328368186950684,0.0,0.0,4.1043829917907715,0.6041639447212219,0.0,0.5787111520767212,0.0,0.0,4.0,11.0,3.0,1.0,0.0,0.3306964337825775,-4.693004131317139
IQHVDPCJUIPWTE-UHFFFAOYSA-N,IQHVDPCJUIPWTE,O=C(NC1CC1)c1c(O)c2ccccc2[nH]c1=O,geom_drugs,True,batch6,-5.534021377563477,0.3541085720062256,0.9352856278419496,1.259482502937317,2.9597392082214355,0.7589104175567627,1.0,0.9929835200309752,0.8888888955116272,1.0,2.0895438194274902,0.0,0.0,2.1380527019500732,0.0,0.0,0.4795984029769897,0.0,0.0,2.0,18.0,5.0,3.0,0.3698333203792572,0.1801894903182983,-5.534021377563477
IQJHEKFWQMWGQT-UHFFFAOYSA-N,IQJHEKFWQMWGQT,O=C(Nc1cccc(Cl)c1)C1COc2ccccc2O1,geom_drugs,True,batch6,-6.031008720397949,0.2807386219501495,2.5649502277374268,3.5385921001434326,2.577908515930176,0.867584228515625,1.0,0.8454599976539612,0.6499999761581421,1.0,1.7880560159683228,0.0,0.0,4.0137410163879395,0.0,0.0,0.3429344892501831,0.0,0.0,3.0,16.0,4.0,3.0,0.0,0.1817347258329391,-6.031008720397949
IQRXJRNWSVIZOW-UHFFFAOYSA-N,IQRXJRNWSVIZOW,CCn1cc(Br)c(C(=O)Nc2ccc(F)c(Cl)c2)n1,geom_drugs,True,batch6,-5.770082950592041,0.2911289036273956,1.156763792037964,1.222324013710022,2.529946565628052,0.8667813539505005,1.0,1.0,0.8421052694320679,0.0,2.4082417488098145,0.0,0.0,1.3664695024490356,0.6198069453239441,0.0,1.0,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.2457009404897689,-5.770082950592041
IRJLCZRBWOTLHS-UHFFFAOYSA-N,IRJLCZRBWOTLHS,O=C(NC1CC1)C1CC(=O)N(C2CCCCC2)C1,geom_drugs,True,batch6,-6.845312595367432,0.2728635370731354,1.7777509689331057,1.6561684608459473,3.084209442138672,0.8850752711296082,1.0,1.0,0.7222222089767456,1.0,2.0942587852478027,0.0,0.0,3.709728956222534,0.5669713616371155,0.0,0.1695986241102218,0.0,0.0,4.0,27.0,2.0,2.0,0.0,0.1396321952342987,-6.845312595367432
IRLUOHGSVLDVLW-UHFFFAOYSA-N,IRLUOHGSVLDVLW,CCOc1ccccc1C(=O)Nc1ccccc1O,geom_drugs,True,batch6,-5.02885103225708,0.2782937884330749,3.206376314163208,3.769286870956421,1.5639681816101074,0.835154116153717,0.9190678596496582,0.6938678622245789,0.5789473652839661,1.0,2.0911426544189453,0.0,0.0,3.223806381225586,0.0134434644132852,0.0,0.2869087159633636,0.0,0.0,6.0,12.0,3.0,2.0,0.0,0.1542215347290039,-5.02885103225708
IRQMQVKHNLGEFH-UHFFFAOYSA-N,IRQMQVKHNLGEFH,O=C(NCC1COc2ccccc2O1)c1ccco1,geom_drugs,True,batch6,-6.517381191253662,0.3139364421367645,3.052314519882202,3.532747507095337,2.027070999145508,0.8116129040718079,1.0,0.8973469734191895,0.6842105388641357,1.0,2.0833780765533447,0.0,0.0,5.317615032196045,0.4292407929897308,0.0,0.9677689075469972,0.0,0.0,4.0,17.0,4.0,4.0,0.0093333330005407,0.2686621248722076,-6.517381191253662
IRUJTZHYYSWTAZ-UHFFFAOYSA-N,IRUJTZHYYSWTAZ,CN(c1nc2ccccc2[nH]c1=O)C1CCCCC1,geom_drugs,True,batch6,-6.406991481781006,0.2871608436107635,1.0743235349655151,1.2445777654647827,2.8417515754699707,0.8818637728691101,1.0,1.0,0.8947368264198303,1.0,1.9796345233917236,0.0,0.0287563912570476,1.3258378505706787,0.6859546303749084,0.0691986158490181,1.0,0.0,0.0,4.0,26.0,4.0,1.0,0.0,0.1840353012084961,-6.406991481781006
IRWOJCAOZNYVRF-MDZDMXLPSA-N,IRWOJCAOZNYVRF,CC1(C)c2ccccc2N2CC(=O)NC21/C=C/c1ccco1,geom_drugs,True,batch6,-5.265921115875244,0.2341049313545227,3.809774875640869,4.679776191711426,1.7429485321044922,0.9751684665679932,0.9013687372207642,0.8454599976539612,0.4545454680919647,0.0,2.1480393409729004,0.0,0.0,5.085028648376465,0.5432966947555542,0.0,0.6159762144088745,0.0,0.0,4.0,16.0,1.0,2.0,0.0,0.1605942547321319,-5.265921115875244
IRZLLOQNQDTOFR-FYWRMAATSA-N,IRZLLOQNQDTOFR,O=C(N/N=C1\CC2CC=CC12)c1ccc(O)cc1,geom_drugs,True,batch6,-5.448298454284668,0.3336317539215088,0.9855396151542664,1.2707210779190063,2.8458571434020996,0.7980788350105286,1.0,1.0,0.8333333134651184,0.0,2.195559501647949,0.0,0.0,5.789132118225098,0.0,0.0,0.4620888829231262,0.0,0.0,5.0,19.0,3.0,1.0,0.0211249999701976,0.1687289774417877,-5.448298454284668
IRZQRIFANNNJMQ-UHFFFAOYSA-N,IRZQRIFANNNJMQ,Cc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch6,-5.270299434661865,0.3074881434440613,3.615621328353882,4.572275161743164,1.7164214849472046,1.074035882949829,1.0,1.0,0.5909090638160706,0.0,2.362259864807129,0.0,0.1247374340891838,2.7717044353485107,0.6465476155281067,0.1305910050868988,1.0,0.0,0.0,7.0,25.0,2.0,2.0,0.0,0.1535923033952713,-5.270299434661865
ISHXLNHNDMZNMC-VTKCIJPMSA-N,ISHXLNHNDMZNMC,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,geom_drugs,True,batch6,-5.685874938964844,0.2680236101150512,2.2363061904907227,3.6719586849212646,2.513615846633911,1.1724730730056765,1.0,1.0,0.7083333134651184,0.0,2.10715913772583,0.0,0.0397470034658908,4.363902568817139,0.2866688966751098,0.1115361750125885,0.0527782440185546,0.0,0.0,12.0,33.0,2.0,1.0,0.0,0.1912070661783218,-5.685874938964844
ISIZEZGWUUEMNF-UHFFFAOYSA-N,ISIZEZGWUUEMNF,O=C(Nc1ccccc1N1CCOCC1)c1cccc(F)c1,geom_drugs,True,batch6,-5.358426094055176,0.216657280921936,4.2660369873046875,4.435540199279785,0.9696096777915956,0.9662222266197203,0.8660117387771606,0.7226638793945312,0.4545454680919647,1.0,1.951488733291626,0.0,0.0,3.9373199939727783,0.374857634305954,0.0,0.8032876253128052,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.1580475568771362,-5.358426094055176
ISOXPBYVJUUKPN-UHFFFAOYSA-N,ISOXPBYVJUUKPN,CCCN1CN(Cc2ccco2)c2nc3ccccc3n2C1,geom_drugs,True,batch6,-5.570412635803223,0.2654213011264801,3.9522500038146977,4.232185363769531,1.3624591827392578,0.99168461561203,1.0,0.8195165395736694,0.5909090638160706,1.0,2.055101156234741,0.0,0.04179597645998,3.992241144180298,0.3486303091049194,0.0488967821002006,0.825446367263794,0.0,0.0,4.0,15.0,4.0,0.0,0.0,0.1242720633745193,-5.570412635803223
ISQGYDHSAWFBJA-UHFFFAOYSA-N,ISQGYDHSAWFBJA,CC(C)(C)NC(=O)c1ccc(COCC(F)(F)F)o1,geom_drugs,True,batch6,-5.390462875366211,0.2900250256061554,2.183244466781616,1.3180114030838013,1.65031898021698,0.856659471988678,1.0,0.8977673649787903,0.7368420958518982,1.0,1.9319305419921875,0.0,0.0083491848781704,3.590085506439209,0.3337785601615906,0.00867292098701,0.2479109764099121,0.0,0.0,4.0,17.0,3.0,3.0,0.0,0.2338722646236419,-5.390462875366211
ISXHWTQLCXWFLO-UHFFFAOYSA-O,ISXHWTQLCXWFLO,CCOc1cccc(=[NH+]C2CCCCC2)c2c(C)[nH]c(C)c12,geom_drugs,True,batch6,-3.994903326034546,0.2262143045663833,5.252382755279541,4.361242294311523,-0.0747275277972221,1.0898351669311523,0.9409895539283752,0.8235852122306824,0.4545454680919647,1.0,1.8644804954528809,0.0,0.0,5.4232330322265625,0.0,0.0,0.7958425283432007,0.0,0.0,8.0,17.0,2.0,2.0,0.0,0.1619613915681839,-3.994903326034546
ITAZXCJXSASBBI-UHFFFAOYSA-N,ITAZXCJXSASBBI,Cc1ccc2oc(=O)cc(CN3CC(C)OC(C)C3)c2c1,geom_drugs,True,batch6,-4.2689290046691895,0.2602022588253021,4.46544885635376,5.515658855438232,2.704819917678833,0.9827097058296204,1.0,0.8795408606529236,0.4285714328289032,0.0,2.2301673889160156,0.0,0.005521519575268,5.956749439239502,0.0,0.0738264396786689,0.3304915130138397,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1196074709296226,-4.2689290046691895
ITENTARUJOUWBO-UHFFFAOYSA-N,ITENTARUJOUWBO,CCc1noc(C)c1C(=O)Nc1ncc(C)s1,geom_drugs,True,batch6,-4.825116157531738,0.3457578420639038,2.6214382648468018,3.7926266193389897,2.241060972213745,0.7820501923561096,1.0,0.8195165395736694,0.7647058963775635,0.0,2.2327938079833984,0.0,0.0,3.6979143619537354,0.3799734711647033,0.0,0.7284291386604309,0.0,0.0,3.0,14.0,3.0,0.0,0.0802000015974044,0.1683683097362518,-4.825116157531738
ITFFQBXHYNFEIP-UHFFFAOYSA-N,ITFFQBXHYNFEIP,Cc1ccc(C(NC(=O)N2CCOCC2)=C(Cl)Cl)cc1F,geom_drugs,True,batch6,-5.473546028137207,0.216710165143013,4.3981218338012695,5.53307580947876,2.3113393783569336,0.9745950102806092,0.8701874017715454,0.8701874017715454,0.4761904776096344,1.0,1.985572099685669,0.0,0.0007032007561065,6.906091213226318,0.0,0.0435893386602401,0.6658381223678589,0.0,0.0,5.0,16.0,0.0,0.0,0.0,0.1493637710809707,-5.473546028137207
ITJNARMNRKSWTA-UHFFFAOYSA-O,ITJNARMNRKSWTA,C[NH2+]CCC(Oc1ccccc1OC)c1ccccc1,geom_drugs,True,batch6,-5.065393924713135,0.2581875324249267,3.857223272323608,4.891299247741699,2.305084466934204,0.974623680114746,1.0,0.9232904314994812,0.550000011920929,2.0,1.830389618873596,0.0,0.042988646775484,5.446353912353516,0.3178780972957611,0.1517846286296844,1.0,0.0,0.0,2.0,19.0,2.0,2.0,0.0,0.1676360964775085,-5.065393924713135
ITPPSXDIUDTKBS-UHFFFAOYSA-N,ITPPSXDIUDTKBS,CCCN(CC1CC1)C(=O)Nc1ccccc1C,geom_drugs,True,batch6,-4.958486080169678,0.294165551662445,1.6945221424102783,3.210503339767456,2.3993825912475586,0.9073835015296936,1.0,1.0,0.7777777910232544,0.0,2.1727957725524902,0.0,0.0437019728124141,3.198971748352051,0.4813122451305389,0.043701983988285,0.7725643515586853,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1258890479803085,-4.958486080169678
ITYGMUOLJUBSJY-XFXZXTDPSA-N,ITYGMUOLJUBSJY,CCc1ccc2c(c1)/C(=C/C(=O)c1cccs1)C(=O)N2,geom_drugs,True,batch6,-7.350935935974121,0.2707308828830719,2.1440088748931885,3.3788206577301025,2.357823133468628,0.8903225660324097,1.0,0.9410965442657472,0.75,1.0,1.8790022134780884,0.0,0.0,3.5591893196105957,0.3550591170787811,0.0,1.0,0.0,0.0,2.0,16.0,3.0,1.0,0.0,0.3383099436759949,-7.350935935974121
IUALUIYHEPHNTC-UHFFFAOYSA-N,IUALUIYHEPHNTC,COc1cc(CNC2CCCC2)cc(OC)c1,geom_drugs,True,batch6,-4.683045387268066,0.332768827676773,3.1654937267303467,3.6597845554351807,1.66941237449646,0.8469964265823364,1.0,1.0,0.6470588445663452,0.0,2.2832679748535156,0.0,0.0693695619702339,2.8051202297210693,0.0,0.1442543119192123,1.0,0.0,0.0,7.0,23.0,1.0,1.0,0.0,0.1810384392738342,-4.683045387268066
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IUIVPMSEAZGXTC-UHFFFAOYSA-N,IUIVPMSEAZGXTC,Cc1cc(C)cc(-n2cc(C(=O)O)c(=O)cc2C)c1,geom_drugs,True,batch6,-4.5099101066589355,0.2698709070682525,3.530611991882324,3.918063163757324,1.251196265220642,0.854451596736908,0.8233844041824341,0.5682191252708435,0.5789473652839661,0.0,2.2359936237335205,0.0,0.0368487760424613,2.3275632858276367,0.9300990104675292,0.0445721335709095,1.0,1.0,0.2575964629650116,6.0,9.0,4.0,2.0,0.0,0.1388027518987655,-4.5099101066589355
IUNCJOHNIABCDZ-UHFFFAOYSA-N,IUNCJOHNIABCDZ,O=C(CNc1cccc(F)c1)N1CCc2ccccc2C1,geom_drugs,True,batch6,-6.632852554321289,0.2566955685615539,0.449509859085083,1.815891981124878,3.231684446334839,0.9342795610427856,1.0,1.0,0.8571428656578064,1.0,1.878672242164612,0.0,0.0,1.5838924646377563,0.4528563022613525,0.0,1.0,0.0,0.0,10.0,25.0,3.0,2.0,0.0,0.1733706891536712,-6.632852554321289
IURBBDFWBKEBII-UHFFFAOYSA-N,IURBBDFWBKEBII,O=C(Cc1ncc(C(F)(F)F)cc1Cl)Nc1ccc(F)cc1,geom_drugs,True,batch6,-5.840040683746338,0.2765193283557892,0.8934165239334106,1.6393290758132937,2.930992841720581,0.904401421546936,1.0,1.0,0.6818181872367859,0.0,2.1380105018615723,0.0,0.0022355325054377,5.23373556137085,0.2040418088436126,0.0125741958618164,0.4879616200923919,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.1179481968283653,-5.840040683746338
IUSFXWZWVJBFLE-UHFFFAOYSA-N,IUSFXWZWVJBFLE,Cc1ccc2c(CN3CCOCC3)cc(=O)oc2c1C,geom_drugs,True,batch6,-4.642119884490967,0.3081217408180237,3.6154847145080566,2.523611307144165,0.9300922155380248,0.922523319721222,1.0,1.0,0.6499999761581421,0.0,2.162891626358032,0.0,0.0851131528615951,3.289527654647827,0.766872227191925,0.085283875465393,0.7271406054496765,0.0,0.0,5.0,20.0,1.0,2.0,0.0,0.2630724012851715,-4.642119884490967
IUSUDYRPZILJLB-UHFFFAOYSA-N,IUSUDYRPZILJLB,CCn1ncc(Br)c1C(=O)Nc1cc(C)cc(C)c1,geom_drugs,True,batch6,-5.090433120727539,0.2641654908657074,3.1698737144470215,3.3499369621276855,1.134969711303711,0.9083871245384216,1.0,0.9232904314994812,0.5789473652839661,1.0,1.9705462455749512,0.0,0.0,4.365865707397461,0.3744913339614868,0.0,0.2733392119407654,0.0,0.0,10.0,19.0,2.0,1.0,0.0,0.3018780350685119,-5.090433120727539
IUWZOPQFYMKHPL-UHFFFAOYSA-N,IUWZOPQFYMKHPL,CCCNC(=O)c1cccc(COCC(F)(F)F)c1,geom_drugs,True,batch6,-3.669823169708252,0.2852898836135864,2.1515121459960938,3.798127412796021,2.4040236473083496,0.863713264465332,1.0,1.0,0.7894737124443054,1.0,2.056905508041382,0.0,0.0058803642168641,2.02838134765625,0.6239639520645142,0.0082878554239869,0.6286041736602783,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.2514678537845611,-3.669823169708252
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IVLBYNZHIIIEOH-UHFFFAOYSA-O,IVLBYNZHIIIEOH,Brc1ccccc1OCCC[NH+]1CCCCCC1,geom_drugs,True,batch6,-6.171165466308594,0.298905462026596,1.481779932975769,1.4575823545455933,2.64369535446167,0.951598584651947,1.0,1.0,0.8333333134651184,0.0,2.202073574066162,0.0,0.0801852121949195,4.096933841705322,0.5717035531997681,0.098048448562622,0.3250758349895477,0.0,0.0,11.0,27.0,2.0,2.0,0.0,0.1841331124305725,-6.171165466308594
IVPQDFFJOXYGFM-UHFFFAOYSA-N,IVPQDFFJOXYGFM,C=CCNC(=S)NC(=O)c1ccc(C)c(Br)c1,geom_drugs,True,batch6,-5.162534713745117,0.2638425827026367,3.5859429836273193,3.290316581726074,3.28523588180542,0.8476272225379944,0.9305851459503174,0.8487329483032227,0.5882353186607361,2.0,1.9407308101654053,0.0,0.0,3.1706676483154297,0.6198367476463318,0.0,0.0699543431401252,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.134967029094696,-5.162534713745117
IWAHYQHKYCNWRL-UHFFFAOYSA-N,IWAHYQHKYCNWRL,CCOCC(=O)Nc1ccc2c(c1)OCCO2,geom_drugs,True,batch6,-5.388896465301514,0.35624560713768,1.6192046403884888,0.9002569913864136,2.388188123703003,0.7687168717384338,1.0,0.94516521692276,0.8235294222831726,0.0,2.1604132652282715,0.0,0.0,3.086585998535156,0.7191981077194214,0.0,0.3494913578033447,1.0,0.8313028216362,8.0,18.0,4.0,4.0,0.0,0.4945602715015411,-5.388896465301514
IWISWLHQZABILK-ZSOIEALJSA-N,IWISWLHQZABILK,C/C(=N/NC(=O)c1ccc(Br)o1)c1ccc(C)o1,geom_drugs,True,batch6,-4.120331764221191,0.302250862121582,4.710904121398926,4.210819721221924,-0.0504608228802681,0.8115555644035339,0.9027799963951112,0.6979365348815918,0.5555555820465088,0.0,2.310993909835815,0.0,0.0057322918437421,6.0662031173706055,0.3843878805637359,0.0446965210139751,0.3971905410289764,0.0,0.0,7.0,14.0,3.0,2.0,0.0773999989032745,0.1282049119472503,-4.120331764221191
IWMPATQUQMKUMG-UHFFFAOYSA-N,IWMPATQUQMKUMG,COC(=O)Nc1nn(Cc2ccccc2F)cc1Br,geom_drugs,True,batch6,-6.156485557556152,0.2964411675930023,2.690856695175171,3.7540318965911865,1.8945447206497192,0.8430681228637695,1.0,0.9698926210403442,0.7368420958518982,1.0,1.8011571168899536,0.0,0.0058563044294714,6.053452014923096,0.3621384799480438,0.0448384433984756,0.8260881304740906,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.2304374873638153,-6.156485557556152
IWVMRXYRDSAPBR-UHFFFAOYSA-N,IWVMRXYRDSAPBR,CC(C)N1CC2(c3ccccc3)CN(C(C)C)CC(c3ccccc3)(C1)C2=O,geom_drugs,True,batch6,-4.122936248779297,0.2457320988178253,4.709282875061035,5.133662223815918,1.332157850265503,1.3599426746368408,0.9751304388046264,0.9192217588424684,0.3928571343421936,0.0,2.299182891845703,0.0,0.0043310029432177,6.3650970458984375,0.2847209870815277,0.1059964969754219,0.5093231201171875,0.0,0.0,6.0,17.0,1.0,0.0,0.0,0.1585518568754196,-4.122936248779297
IXBTWTPJRRXGFV-UHFFFAOYSA-N,IXBTWTPJRRXGFV,CSc1ccccc1NC(=O)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch6,-5.551848888397217,0.2707549929618835,2.2456772327423096,3.3579578399658203,2.0260303020477295,0.9454336762428284,1.0,1.0,0.75,1.0,2.000911235809326,0.0,0.0369957946240901,3.30421781539917,0.4446196556091308,0.0370963849127292,0.5410827398300171,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.1349214017391204,-5.551848888397217
IXJAPUJTRAMLQN-UHFFFAOYSA-N,IXJAPUJTRAMLQN,NC(=O)Nc1ccc(Nc2ccccc2)cc1,geom_drugs,True,batch6,-5.987734794616699,0.3809089660644531,0.9909351468086244,1.542255163192749,3.1672539710998535,0.7548387050628662,1.0,0.86733478307724,0.8235294222831726,0.0,2.1335794925689697,0.0,0.0300324186682701,4.389488697052002,0.3294006884098053,0.0427769050002098,0.8191431164741516,0.0,0.0,5.0,15.0,4.0,3.0,0.1191666647791862,0.1244564726948738,-5.987734794616699
IXWNTEKSRFATRX-UHFFFAOYSA-N,IXWNTEKSRFATRX,CCC(C)C(=O)Nc1ccc(OC)cc1OC,geom_drugs,True,batch6,-5.22641658782959,0.2982966005802154,3.309889316558838,3.979156970977783,1.543206810951233,0.8342652320861816,0.9968982934951782,0.7976417541503906,0.6470588445663452,1.0,1.7367374897003174,0.0,0.0,5.197956562042236,0.3720572292804718,0.0,0.8150328993797302,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1732070744037628,-5.22641658782959
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IYOPGZDDMVLVFM-UHFFFAOYSA-N,IYOPGZDDMVLVFM,COc1ccccc1C(=O)Nc1cccc2c1CCCC2,geom_drugs,True,batch6,-5.5333170890808105,0.252285748720169,3.715430498123169,3.587773561477661,0.9003953337669373,0.9543225765228271,1.0,0.9711086750030518,0.6190476417541504,1.0,2.0455479621887207,0.0,0.0,3.6621832847595215,0.3499951660633087,0.0,0.7520141005516052,0.0,0.0,9.0,19.0,3.0,2.0,0.0,0.2881000936031341,-5.5333170890808105
IYQCFMYJHAEKEY-DHDCSXOGSA-N,IYQCFMYJHAEKEY,Cc1ccc(C(=O)N/N=C\c2cccn2C)cn1,geom_drugs,True,batch6,-4.737568378448486,0.2859426140785217,3.762285470962525,4.892971515655518,3.235689401626587,0.807627260684967,0.8768365383148193,0.6719930768013,0.5555555820465088,1.0,1.992015361785889,0.0,0.0,4.332625865936279,0.2530743777751922,0.0,0.6326526403427124,0.0,0.0,3.0,13.0,3.0,0.0,0.0,0.1540930569171905,-4.737568378448486
IYRCXMNFTFYQPG-UHFFFAOYSA-N,IYRCXMNFTFYQPG,Cc1cccc(NC(=O)C2CC2c2ccccc2)c1C,geom_drugs,True,batch6,-5.225975513458252,0.2551621496677398,2.636878490447998,1.8783385753631592,2.124551773071289,0.940702497959137,1.0,1.0,0.6499999761581421,1.0,2.030841588973999,0.0,0.0,2.3830528259277344,0.6489968299865723,0.0,0.5818663835525513,1.0,0.5254502892494202,8.0,21.0,2.0,1.0,0.0,0.1296657472848892,-5.225975513458252
IYUZKWKKGSCNAL-UHFFFAOYSA-N,IYUZKWKKGSCNAL,CCC(=O)Nc1c(-c2ccc(C)cc2)nc2ccc(C)cn12,geom_drugs,True,batch6,-5.113065242767334,0.2351315766572952,4.30687952041626,4.503931045532227,1.1932049989700315,0.9981648921966552,0.9328991174697876,0.8454599976539612,0.4545454680919647,2.0,1.8652983903884888,0.0,0.0355659537017345,5.029135227203369,0.0,0.1641810983419418,0.4571480453014374,0.0,0.0,6.0,16.0,1.0,0.0,0.0,0.0719542652368545,-5.113065242767334
IZEIGTLVMJBUQC-UHFFFAOYSA-N,IZEIGTLVMJBUQC,O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch6,-4.871603012084961,0.2903647422790527,1.614286184310913,3.2059977054595947,2.764038562774658,0.8683584332466125,1.0,0.9410965442657472,0.7894737124443054,0.0,2.366174697875977,0.0,0.0,2.5369980335235596,0.0,0.0,0.8272135853767395,0.0,0.0,1.0,16.0,3.0,2.0,0.0,0.0952554047107696,-4.871603012084961
IZGOPRAATZNWCX-UHFFFAOYSA-N,IZGOPRAATZNWCX,CC1=CC(C)(C)N(C(=O)CSc2nccn2C)c2cc(C)ccc21,geom_drugs,True,batch6,-4.283086776733398,0.268057256937027,3.6250154972076416,4.7347412109375,1.9959254264831543,1.1480430364608765,1.0,0.7498234510421753,0.5,0.0,2.3129446506500244,0.0,0.0395659878849983,2.1684677600860596,0.0,0.1032477840781211,1.0,0.0,0.0,4.0,15.0,4.0,0.0,0.0,0.4239628911018371,-4.283086776733398
IZNCOMVUSQSJNF-UHFFFAOYSA-N,IZNCOMVUSQSJNF,O=C(Nc1ccccc1Cl)C1C(c2ccccc2)C1(Cl)Cl,geom_drugs,True,batch6,-4.843255043029785,0.244779348373413,3.6843583583831783,4.1965012550354,1.5020626783370972,0.9875842332839966,0.9507184028625488,0.8073705434799194,0.523809552192688,0.0,2.298839569091797,0.0,0.0,4.113868713378906,0.3578486740589142,0.0,0.5667259097099304,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.1265763342380523,-4.843255043029785
IZROEELDXCPXNM-UHFFFAOYSA-O,IZROEELDXCPXNM,CCCC[NH2+]CC#CCOc1cc(C)ccc1C(C)C,geom_drugs,True,batch6,-3.172999620437622,0.2811481058597564,0.6467401385307312,1.9033842086791992,3.4094595909118652,1.0639426708221436,1.0,1.0,0.75,1.0,2.086244821548462,0.0,0.0877205356955528,4.6347432136535645,0.3845403492450714,0.1467569768428802,0.608487069606781,0.0,0.0,9.0,27.0,2.0,2.0,0.0,0.1310147196054458,-3.172999620437622
IZRPKIZLIFYYKR-UHFFFAOYSA-N,IZRPKIZLIFYYKR,CN(C)CCOc1ccccc1Cc1ccccc1,geom_drugs,True,batch6,-4.727161407470703,0.2701078951358795,3.458486318588257,4.471044063568115,2.2973597049713135,0.9333906769752502,1.0,1.0,0.5789473652839661,0.0,2.2896437644958496,0.0,0.0070904064923524,6.197569370269775,0.002281459281221,0.1340543925762176,1.0,0.0,0.0,2.0,20.0,0.0,1.0,0.0,0.1302210241556167,-4.727161407470703
IZWQCYGTDFVOLL-UHFFFAOYSA-N,IZWQCYGTDFVOLL,O=C(Nc1ccccc1Cl)C1C2CCC3C(CCC21)C3(Cl)Cl,geom_drugs,True,batch6,-5.921185493469238,0.241248145699501,3.142186164855957,3.133523464202881,1.0106295347213743,1.077964186668396,1.0,1.0,0.5909090638160706,1.0,1.8779947757720947,0.0,0.0,4.804135799407959,0.3885073661804199,0.0,0.9285374879837036,0.0,0.0,5.0,26.0,0.0,1.0,0.0,0.2140822410583496,-5.921185493469238
JABYCOOMMCQRJC-UHFFFAOYSA-N,JABYCOOMMCQRJC,Cc1ccc(CCC(=O)Nc2ccc(Br)cc2)o1,geom_drugs,True,batch6,-5.115952968597412,0.2965256571769714,2.143415927886963,3.3297131061553955,2.388043165206909,0.8561720252037048,1.0,1.0,0.7777777910232544,0.0,2.102097988128662,0.0,0.0,3.2026243209838867,0.4875723123550415,0.0,0.8075500726699829,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.166812464594841,-5.115952968597412
JANBMBRNLHTVTJ-UHFFFAOYSA-N,JANBMBRNLHTVTJ,CN(CC(=O)Nc1ccccc1F)Cc1cccs1,geom_drugs,True,batch6,-5.975108623504639,0.297928512096405,2.121131658554077,3.202138185501098,3.236612319946289,0.8814049959182739,1.0,0.9480178356170654,0.6842105388641357,0.0,2.432796001434326,0.0,0.0300243366509675,4.902222156524658,0.0,0.1239087507128715,0.1415972113609314,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.118882305920124,-5.975108623504639
JAOPFNJJRDGNBZ-UHFFFAOYSA-N,JAOPFNJJRDGNBZ,O=C(Nc1ccccc1F)NC1CCCc2ccccc21,geom_drugs,True,batch6,-5.843499660491943,0.2769173383712768,2.581096649169922,3.850074052810669,2.2202258110046387,0.930724024772644,1.0,0.8442438840866089,0.6190476417541504,0.0,2.3856751918792725,0.0,0.0207134597003459,3.004965305328369,0.0,0.0418227538466453,0.7602953314781189,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1797917038202285,-5.843499660491943
JAQXDSCTRKSCGR-UHFFFAOYSA-N,JAQXDSCTRKSCGR,O=C(Nc1nnc(C2CC2)s1)c1ccccn1,geom_drugs,True,batch6,-4.050744533538818,0.3551307022571563,2.5285778045654297,3.5771484375,2.6935322284698486,0.7471827864646912,0.926186203956604,0.5722878575325012,0.6470588445663452,0.0,2.299389362335205,0.0,0.0,4.499608039855957,0.2730724513530731,0.0,0.6607593297958374,0.0,0.0,2.0,11.0,4.0,0.0,0.1036000028252601,0.1235814020037651,-4.050744533538818
JARDXKIBQBFSOC-UHFFFAOYSA-N,JARDXKIBQBFSOC,C=C(C)C1CC=C(CN2CCC(O)CC2)CC1,geom_drugs,True,batch6,-6.344549655914307,0.3096843361854553,0.6836944818496704,2.1361711025238037,3.0764718055725098,0.9005017876625061,1.0,1.0,0.9411764740943908,1.0,1.908596754074097,0.0,0.0951064601540565,2.8242695331573486,0.6309240460395813,0.0985230281949043,1.0,0.0,0.0,11.0,36.0,1.0,2.0,0.0,0.1381659358739853,-6.344549655914307
JASDKOAAVUYRIJ-UHFFFAOYSA-N,JASDKOAAVUYRIJ,Cc1cc(C)cc(NC(=S)Nc2ccc(Br)cc2C)c1,geom_drugs,True,batch6,-5.337305068969727,0.2561026513576507,2.26594614982605,1.3961468935012815,2.426436424255371,0.9962723851203918,1.0,0.9962564706802368,0.699999988079071,0.0,2.1514475345611572,0.0,0.0,1.201547622680664,0.8390520215034485,0.0,1.0,1.0,0.9521812796592712,11.0,17.0,2.0,2.0,0.0,0.2064699828624725,-5.337305068969727
JAZGVUYYWVMRRM-UHFFFAOYSA-N,JAZGVUYYWVMRRM,O=c1cc(CO)occ1OCc1cccc(F)c1,geom_drugs,True,batch6,-5.729031085968018,0.3504188060760498,1.5851316452026367,2.8867273330688477,2.976807117462158,0.7634981870651245,1.0,0.8454599976539612,0.7222222089767456,1.0,1.983647704124451,0.0,0.0,2.1547093391418457,0.0480165928602218,0.0,0.7641486525535583,0.0,0.0,3.0,15.0,4.0,3.0,0.0,0.1753484010696411,-5.729031085968018
JBEKILPXFUOPRK-UHFFFAOYSA-N,JBEKILPXFUOPRK,CCNC(=S)NNC(=O)c1csc2ccccc12,geom_drugs,True,batch6,-5.074521541595459,0.2482221126556396,4.350674152374268,5.1867289543151855,2.8141701221466064,0.8487168550491333,0.8305496573448181,0.424764335155487,0.5,1.0,1.9424517154693604,0.0,0.0,4.822592735290527,0.2367702573537826,0.0,0.3390717804431915,0.0,0.0,4.0,9.0,4.0,1.0,0.0,0.1276784986257553,-5.074521541595459
JBFGAYHXKQXCTD-UHFFFAOYSA-N,JBFGAYHXKQXCTD,O=C(CCl)NC(Cc1ccccc1)c1ccccc1,geom_drugs,True,batch6,-5.352152347564697,0.2645476758480072,3.66834568977356,4.364512920379639,1.6084810495376587,0.9072401523590088,1.0,1.0,0.6315789222717285,1.0,1.807753086090088,0.0,0.0,6.536412239074707,0.2641305029392242,0.0,0.304728239774704,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.1458834260702133,-5.352152347564697
JBGFMJIKWZNFNA-UHFFFAOYSA-N,JBGFMJIKWZNFNA,COc1ccc(CN(C)C(=S)Nc2ccc(Cl)cc2)cc1,geom_drugs,True,batch6,-5.575987815856934,0.2543427944183349,1.479533314704895,2.784881353378296,2.8909924030303955,1.0151398181915283,1.0,1.0,0.7142857313156128,0.0,2.1180033683776855,0.0,0.0,3.223077297210694,0.0,0.0,0.6568785309791565,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.2906762361526489,-5.575987815856934
JBNGELRPNOTLSE-UHFFFAOYSA-N,JBNGELRPNOTLSE,Cc1nc2cc(C(=O)N3CCN(C)CC3)ccc2n1C,geom_drugs,True,batch6,-6.652392864227295,0.2794272899627685,1.0851099491119385,1.6737014055252075,3.272836446762085,0.9294337034225464,1.0,1.0,0.8500000238418579,0.0,2.2709310054779053,0.0,0.0255439095199108,5.208073139190674,0.1491610556840896,0.13999904692173,0.2268072813749313,0.0,0.0,7.0,23.0,5.0,3.0,0.0,0.1607320606708526,-6.652392864227295
JBQADYSBVYVXNN-UHFFFAOYSA-N,JBQADYSBVYVXNN,Cc1nc2ccc(NC(=O)N3CCSCC3)cc2s1,geom_drugs,True,batch6,-5.219566345214844,0.2884735763072967,3.3581039905548096,3.7736809253692623,1.3181469440460205,0.8924157619476318,1.0,0.8195165395736694,0.6315789222717285,0.0,2.311631202697754,0.0,0.0190322212874889,5.0138092041015625,0.457086443901062,0.0433197803795337,0.3906210958957672,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.1245060339570045,-5.219566345214844
JBVPUFQXURRXSK-UHFFFAOYSA-N,JBVPUFQXURRXSK,CCC1CCC(N2CCN(c3ccccc3F)CC2)CC1,geom_drugs,True,batch6,-7.233133792877197,0.2986288368701935,1.7086122035980225,2.9759411811828613,2.7000691890716553,1.0474551916122437,1.0,1.0,0.761904776096344,0.0,2.13206148147583,0.0,0.1028697043657302,2.427973508834839,0.7688215970993042,0.1193988248705864,1.0,0.0,0.0,9.0,30.0,2.0,2.0,0.0,0.1581648290157318,-7.233133792877197
JBXDINDWSZYNQE-UHFFFAOYSA-N,JBXDINDWSZYNQE,O=C1NC(=O)C2(Cc3ccccc3N3CCCC32)C(=O)N1,geom_drugs,True,batch6,-4.6569366455078125,0.2618893682956695,4.5268144607543945,4.696144104003906,1.2623655796051023,0.8816057443618774,0.9069556593894958,0.8454599976539612,0.4761904776096344,0.0,2.245276689529419,0.0,0.0018205171218141,6.730710983276367,0.4121331870555877,0.0410832427442073,0.5165451169013977,0.0,0.0,3.0,16.0,1.0,0.0,0.051416665315628,0.2141420692205429,-4.6569366455078125
JCKMRGRBJIGNON-UHFFFAOYSA-N,JCKMRGRBJIGNON,Nc1cc(Oc2ccc(Cl)cc2Cl)nc(N)n1,geom_drugs,True,batch6,-6.8508405685424805,0.3507090210914612,1.2782959938049316,1.5587060451507568,2.8164234161376953,0.7507383227348328,1.0,1.0,0.8823529481887817,2.0,1.7871941328048706,0.0,0.0,1.4773049354553225,0.7973260879516602,0.0,1.0,0.0,0.0,2.0,15.0,3.0,3.0,0.2705000042915344,0.1746796667575836,-6.8508405685424805
JCKOVZQVAQMUMJ-UHFFFAOYSA-N,JCKOVZQVAQMUMJ,Cc1ccc2c(CN3CCC(C)CC3)cc(=O)oc2c1C,geom_drugs,True,batch6,-4.834048271179199,0.2614219486713409,4.082573413848877,5.184042930603027,2.3629281520843506,1.0078566074371338,1.0,1.0,0.4761904776096344,0.0,2.289051055908203,0.0,0.0143564846366643,5.284549713134766,0.0757338032126426,0.0850879624485969,0.5795745253562927,0.0,0.0,9.0,25.0,1.0,1.0,0.0,0.1377528309822082,-4.834048271179199
JCNJPGWVPZKTDO-ACAGNQJTSA-N,JCNJPGWVPZKTDO,Cc1ccsc1/C=N\Nc1cn[nH]c(=O)c1Cl,geom_drugs,True,batch6,-4.309869766235352,0.3586220741271972,2.3053011894226074,3.665752410888672,2.320296287536621,0.7649319171905518,0.9974106550216676,0.58201664686203,0.7647058963775635,0.0,2.660776376724243,0.0,0.0,2.7728700637817383,0.4133591055870056,0.0,0.4390684366226196,0.0,0.0,3.0,9.0,5.0,1.0,0.1689999997615814,0.1031102463603019,-4.309869766235352
JCXQJFQGTXZSEG-UHFFFAOYSA-N,JCXQJFQGTXZSEG,Cc1ccccc1N1CN(Cc2ccco2)CNC1=S,geom_drugs,True,batch6,-5.33720588684082,0.3213702738285064,2.9210593700408936,3.4500839710235596,1.4896260499954224,0.928630828857422,1.0,0.8973469734191895,0.6499999761581421,1.0,1.9320260286331177,0.0,0.1405021548271179,2.5067577362060547,0.7856759428977966,0.1584389060735702,1.0,0.0,0.0,4.0,18.0,4.0,2.0,0.0,0.0813506171107292,-5.33720588684082
JDCHOZXTHQAWCS-NTCAYCPXSA-N,JDCHOZXTHQAWCS,Fc1ccc(/C=C2\CCCC3=C2NC(=S)NC3c2ccc(F)cc2)cc1,geom_drugs,True,batch6,-5.448853969573975,0.2143353819847107,5.521454334259033,4.127058506011963,-0.0891260504722595,1.140559196472168,0.8961308598518372,0.8961308598518372,0.3846153914928436,1.0,1.9001200199127195,0.0,0.0,5.047786712646484,0.6133291721343994,0.0,0.472195953130722,0.0,0.0,4.0,16.0,0.0,2.0,0.0,0.1455740928649902,-5.448853969573975
JDECVXZEQNKTCE-UHFFFAOYSA-N,JDECVXZEQNKTCE,O=c1c2ccccc2[nH]c(=S)n1CCC1=CCCCC1,geom_drugs,True,batch6,-6.248523235321045,0.2554340064525604,2.193460702896118,3.555459499359131,2.7615268230438232,0.9395268559455872,1.0,1.0,0.75,1.0,2.0477213859558105,0.0,0.0,5.129118919372559,0.1308930814266204,0.0,0.5248544812202454,0.0,0.0,8.0,25.0,2.0,1.0,0.0,0.1598206758499145,-6.248523235321045
JDFIADVUVMFFAI-UHFFFAOYSA-N,JDFIADVUVMFFAI,Cc1cc(C)c(S(=O)(=O)Nc2cccnc2)c(C)c1,geom_drugs,True,batch6,-4.745086193084717,0.2500573098659515,3.6763393878936768,4.912892818450928,2.153111219406128,0.8873404860496521,0.91250878572464,0.6201061010360718,0.5789473652839661,1.0,1.9264509677886963,0.0,0.0,4.536742687225342,0.2926830947399139,0.0,0.2166482359170913,0.0,0.0,6.0,11.0,3.0,0.0,0.0,0.1798314154148101,-4.745086193084717
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JDOFBJHVLLNKBQ-UHFFFAOYSA-N,JDOFBJHVLLNKBQ,Cc1cccc(S(=O)(=O)c2c(C)cc(C)[nH]c2=O)c1,geom_drugs,True,batch6,-4.148519992828369,0.2538958191871643,4.277197360992432,3.8557536602020264,0.6085392236709595,0.8710537552833557,0.8592575192451477,0.7716982960700989,0.4736842215061188,0.0,2.4443798065185547,0.0,0.0,4.914883613586426,0.582805871963501,0.0,1.0,0.0,0.0,4.0,15.0,0.0,1.0,0.0,0.1302467286586761,-4.148519992828369
JDRBLAJQKDGRAV-UHFFFAOYSA-N,JDRBLAJQKDGRAV,Cc1ccc(N2C(=O)C(O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C,geom_drugs,True,batch6,-4.281970024108887,0.2503748834133148,4.703264236450195,5.354103088378906,1.449019432067871,1.1323297023773191,1.0,1.0,0.5,0.0,2.247828722000122,0.0,1.4669487427454442e-05,8.097086906433105,0.0,0.0117814438417553,0.1967636048793792,0.0,0.0,6.0,21.0,2.0,0.0,0.0,0.1368303000926971,-4.281970024108887
JDYDQRPXAWUIQK-UHFFFAOYSA-N,JDYDQRPXAWUIQK,COc1ccc(Cl)cc1NC(=O)COC(C)=O,geom_drugs,True,batch6,-4.883574962615967,0.3618628978729248,1.8432679176330569,3.2232820987701416,2.6782784461975098,0.7765448093414307,1.0,0.8973469734191895,0.8235294222831726,0.0,2.236173391342163,0.0,0.0262456256896257,1.8412261009216309,0.5076091289520264,0.0416401959955692,0.1385680735111236,0.0,0.0,8.0,18.0,5.0,3.0,0.0771666690707206,0.2415613830089569,-4.883574962615967
JEEPEOIGMCVYGH-UHFFFAOYSA-N,JEEPEOIGMCVYGH,COc1ccccc1NC(=O)c1csc2c1CCCC2,geom_drugs,True,batch6,-5.248846054077148,0.2586358189582824,3.063141107559204,3.3311359882354736,1.4027488231658936,0.9267957210540771,1.0,1.0,0.699999988079071,1.0,2.0393381118774414,0.0,0.0,3.947284698486328,0.3043443858623504,0.0,0.0638753995299339,0.0,0.0,10.0,20.0,3.0,2.0,0.0,0.226194754242897,-5.248846054077148
JEFVYQYZCAVNTP-UHFFFAOYSA-N,JEFVYQYZCAVNTP,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,geom_drugs,True,batch6,-5.077826976776123,0.2700128555297851,4.302415370941162,4.272961139678955,0.750983715057373,0.8815484046936035,0.9426279067993164,0.7935730814933777,0.5789473652839661,0.0,2.160806655883789,0.0,0.0,5.097486972808838,0.5208352208137512,0.0,1.0,0.0,0.0,1.0,14.0,1.0,1.0,0.0059000002220273,0.5292017459869385,-5.077826976776123
JEITXJUBDOIWJN-XYOKQWHBSA-N,JEITXJUBDOIWJN,O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccs1,geom_drugs,True,batch6,-6.236713886260986,0.3105106651782989,0.9680147171020508,1.3985549211502075,2.9469971656799316,0.8319426774978638,1.0,0.9410965442657472,0.800000011920929,0.0,2.272456645965576,0.0,0.0,0.562881350517273,0.9782780408859252,0.0,1.0,0.0,0.0,5.0,15.0,4.0,0.0,0.0,0.1292031705379486,-6.236713886260986
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JELPEIGZEUYJJI-UHFFFAOYSA-N,JELPEIGZEUYJJI,CC(NC(=O)Cc1ccccc1F)c1ccc(F)cc1,geom_drugs,True,batch6,-6.651938438415527,0.2719184160232544,2.1985747814178467,3.648995876312256,2.3405656814575195,0.8873691558837891,1.0,1.0,0.699999988079071,1.0,1.826519012451172,0.0,0.0,3.0863494873046875,0.0,0.0,0.4210243225097656,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1889455616474151,-6.651938438415527
JETMJIDIDQFHQD-UHFFFAOYSA-N,JETMJIDIDQFHQD,O=C(CN1CCOCC1)Nc1ccc(Cl)cn1,geom_drugs,True,batch6,-5.138480186462402,0.3399324119091034,0.3268689811229706,1.9768164157867432,3.2249438762664795,0.7896487712860107,1.0,1.0,0.9411764740943908,0.0,2.2636449337005615,0.0,0.0,1.860152006149292,0.3787526488304138,0.0,0.7541075944900513,0.0,0.0,3.0,21.0,5.0,2.0,0.0,0.1561044007539749,-5.138480186462402
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JFEJQFUSNSCQFZ-UHFFFAOYSA-N,JFEJQFUSNSCQFZ,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1F,geom_drugs,True,batch6,-5.802637100219727,0.2287816405296325,4.099189281463623,4.080333709716797,0.7680630087852478,1.0773046016693115,0.9429281949996948,0.8199369311332703,0.5,1.0,2.0111374855041504,0.0,0.0039641261100769,2.0547122955322266,0.0,0.0110050421208143,0.7742230296134949,0.0,0.0,3.0,13.0,2.0,2.0,0.0,0.2918592691421509,-5.802637100219727
JFEXBBUUAPQPJA-UHFFFAOYSA-N,JFEXBBUUAPQPJA,Cc1ccc(C)c(NC(=O)C2CC3c4ccccc4C2c2ccccc23)c1,geom_drugs,True,batch6,-5.562199592590332,0.2400552332401275,4.169619560241699,4.328141212463379,1.049685835838318,1.2072545289993286,1.0,0.9970521926879884,0.4444444477558136,1.0,1.8663785457611084,0.0,0.0,3.614179372787475,0.4593264460563659,0.0,0.2981560230255127,0.0,0.0,10.0,20.0,2.0,1.0,0.0,0.2078164964914322,-5.562199592590332
JFRZZEGWBSSKEN-UHFFFAOYSA-N,JFRZZEGWBSSKEN,COc1ccc(OCCn2ccnc2C)cc1,geom_drugs,True,batch6,-5.496455669403076,0.3375861942768097,0.9756371974945068,2.516850233078003,3.02394962310791,0.7946666479110718,1.0,1.0,0.8823529481887817,0.0,2.2771155834198,0.0,0.0031697186641395,6.87683629989624,0.0,0.1861534416675567,0.4935153126716614,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.1186270788311958,-5.496455669403076
JFSDHMISHAZGDL-UHFFFAOYSA-N,JFSDHMISHAZGDL,CSC1=C(C#N)C(c2ccccc2)C(C(C)=O)=C(C)N1,geom_drugs,True,batch6,-3.604240894317627,0.1230271086096763,5.9557671546936035,5.495700836181641,-0.0873036831617355,0.9460645318031312,0.5162252187728882,0.3728773891925812,0.3000000119209289,2.0,1.989542245864868,0.0,0.0,5.0461835861206055,0.381165862083435,0.0,1.0,0.0,0.0,2.0,7.0,2.0,1.0,0.0,0.241217702627182,-3.604240894317627
JFXUUGMKBDOZKV-UHFFFAOYSA-N,JFXUUGMKBDOZKV,COc1ccc(-c2c(C)n([O-])c(C)c(C)[n+]2=O)cc1,geom_drugs,True,batch6,-5.478245258331299,0.2985723912715912,3.1492905616760254,2.2243638038635254,1.6814035177230835,0.8676702380180359,1.0,0.8454599976539612,0.6315789222717285,0.0,2.1562201976776123,0.0,0.0175009462982416,6.253475666046143,0.5148423314094543,0.1800408363342285,0.242530882358551,0.0,0.0,6.0,16.0,3.0,1.0,0.0019000000320374,0.2756509482860565,-5.478245258331299
JGFUXOGRZSPFDX-UHFFFAOYSA-N,JGFUXOGRZSPFDX,O=C(Nc1ccccc1Cl)NC1CCCCCCC1,geom_drugs,True,batch6,-6.307551860809326,0.2696660757064819,3.4637537002563477,4.332210540771484,1.660507321357727,0.9465519785881042,1.0,1.0,0.6315789222717285,1.0,1.708962082862854,0.0,0.035110417753458,4.104030609130859,0.3955329656600952,0.0430695302784442,0.1371463537216186,0.0,0.0,13.0,24.0,3.0,2.0,0.0,0.2380840927362442,-6.307551860809326
JGHNIKNARNJHTA-UHFFFAOYSA-N,JGHNIKNARNJHTA,COc1ccccc1Nc1nc(=O)[nH]nc1C,geom_drugs,True,batch6,-5.604990005493164,0.3941819965839386,0.4115073382854461,1.3500455617904663,3.0685741901397705,0.7324731349945068,1.0,1.0,1.0,0.0,2.25464129447937,0.0,0.0194844156503677,4.051211357116699,0.0,0.0467073880136013,0.3509016931056976,0.0,0.0,9.0,20.0,6.0,2.0,0.3316666781902313,0.2457683235406875,-5.604990005493164
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JGMYHCZGMMCFDL-UHFFFAOYSA-N,JGMYHCZGMMCFDL,O=[N+]([O-])c1ccc(CNc2cccc(F)c2)s1,geom_drugs,True,batch6,-6.260289192199707,0.3860283493995666,3.166611671447754,2.228172540664673,2.348930597305298,0.7350537776947021,1.0,0.8961308598518372,0.7058823704719543,1.0,1.9331684112548828,0.0,0.0281688999384641,4.988707542419434,0.7349912524223328,0.0626828148961067,0.8609336018562317,1.0,0.4065743386745453,6.0,17.0,1.0,1.0,0.0,0.1372841596603393,-6.260289192199707
JGZCSYSLWDXQDZ-UHFFFAOYSA-N,JGZCSYSLWDXQDZ,COc1ccc(CNc2ccc(C)cc2)cc1Br,geom_drugs,True,batch6,-5.783056259155273,0.2739997208118438,2.792668104171753,4.213097095489502,2.4195992946624756,0.882379949092865,1.0,1.0,0.6666666865348816,1.0,1.8901830911636353,0.0,0.0,3.1609208583831787,0.6017897129058838,0.0,1.0,0.0,0.0,3.0,21.0,1.0,1.0,0.0,0.1263071447610855,-5.783056259155273
JHINCOKYOAFKBG-UHFFFAOYSA-N,JHINCOKYOAFKBG,CCN1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1,geom_drugs,True,batch6,-4.40686559677124,0.2787596583366394,3.008201837539673,3.6956074237823486,1.797013521194458,1.1700931787490845,1.0,1.0,0.5600000023841858,0.0,2.2683451175689697,0.0,0.0635858923196792,3.166451930999756,0.133461445569992,0.1272075772285461,0.2879023849964142,0.0,0.0,8.0,26.0,4.0,1.0,0.0,0.0898992121219635,-4.40686559677124
JHIPDWUEAWXRRB-UHFFFAOYSA-N,JHIPDWUEAWXRRB,C=CCNC(=O)c1sc(-c2ccccc2)nc1C,geom_drugs,True,batch6,-5.146620273590088,0.2958458662033081,2.6849536895751953,3.425577163696289,1.6699119806289673,0.8395985960960388,1.0,0.86733478307724,0.6666666865348816,1.0,2.061314821243286,0.0,0.0,5.457870006561279,0.3152211308479309,0.0,0.6832854747772217,0.0,0.0,7.0,14.0,1.0,1.0,0.0,0.13124480843544,-5.146620273590088
JHLMJDYXOXCYRG-UHFFFAOYSA-N,JHLMJDYXOXCYRG,CC1(C)OC(=CC=Nc2ccc(Cl)cc2)OC1(C)C,geom_drugs,True,batch6,-5.119412899017334,0.3041605055332184,3.6574783325195312,2.37072491645813,0.7448064684867859,0.9244444370269777,1.0,1.0,0.5789473652839661,0.0,2.474010705947876,0.0,0.0775102972984314,4.788333415985107,0.635215163230896,0.1456361711025238,0.3695805966854095,0.0,0.0,11.0,23.0,2.0,2.0,0.0,0.1229020729660987,-5.119412899017334
JHPFVPSTGXSVEM-UHFFFAOYSA-N,JHPFVPSTGXSVEM,Cc1ccc(C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1,geom_drugs,True,batch6,-5.354513645172119,0.251328706741333,2.0309863090515137,3.247375249862671,2.698387861251831,1.0750107765197754,1.0,1.0,0.7272727489471436,0.0,2.285078763961792,0.0,0.0,3.6120409965515137,0.0,0.0,0.6838314533233643,0.0,0.0,9.0,29.0,2.0,1.0,0.0,0.1611811071634292,-5.354513645172119
JHQPZYIYFKNEQA-UHFFFAOYSA-N,JHQPZYIYFKNEQA,Cc1ccc(NC(=O)C(C)SCc2ccccc2)cc1,geom_drugs,True,batch6,-4.975779056549072,0.2486585229635238,4.362412929534912,4.765139102935791,2.1059210300445557,0.9758853316307068,1.0,0.8714034557342529,0.550000011920929,1.0,2.0672576427459717,0.0,0.0,4.5451340675354,0.2805314064025879,0.0,0.6230242252349854,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1298862993717193,-4.975779056549072
JHRGCGMEEYLJIT-UHFFFAOYSA-N,JHRGCGMEEYLJIT,O=C(Cn1cncn1)NCc1ccc(Cl)cc1,geom_drugs,True,batch6,-5.7589287757873535,0.3593842685222626,1.7699466943740845,3.2616770267486572,2.4355428218841553,0.7647885084152222,1.0,0.8973469734191895,0.8235294222831726,0.0,2.250838041305542,0.0,0.0,2.0617926120758057,0.2391932904720306,0.0,0.6723518371582031,0.0,0.0,1.0,18.0,5.0,1.0,0.0,0.1843610405921936,-5.7589287757873535
JHTFASHTBZXNMG-UHFFFAOYSA-N,JHTFASHTBZXNMG,CSc1ncc(Cl)c(C(=O)Nc2ccccc2C)n1,geom_drugs,True,batch6,-5.805635452270508,0.2869887351989746,0.8855406045913696,2.2312235832214355,2.952672958374023,0.8755842447280884,1.0,1.0,0.8947368264198303,0.0,2.2544479370117188,0.0,0.0,2.1283373832702637,0.0172685664147138,0.0,0.7773287296295166,0.0,0.0,4.0,20.0,4.0,1.0,0.0,0.2684107422828674,-5.805635452270508
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JIHCAPFXUWZIBG-UHFFFAOYSA-N,JIHCAPFXUWZIBG,CC(=O)c1ccc(CC2SC(N)=NC2=O)cc1,geom_drugs,True,batch6,-6.188761234283447,0.3800353407859802,0.9683567881584167,1.371062397956848,3.199537515640259,0.7760860323905945,1.0,1.0,0.8823529481887817,1.0,1.8962101936340332,0.0,0.0880502983927726,4.281676769256592,0.6804977655410767,0.1179681271314621,0.2291251569986343,0.0,0.0,6.0,22.0,2.0,0.0,0.1043333336710929,0.0839927569031715,-6.188761234283447
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JKOQEMGETRXOTE-UHFFFAOYSA-N,JKOQEMGETRXOTE,CC1CCCCN1Cc1nc2ccccc2c(=O)[nH]1,geom_drugs,True,batch6,-6.027224540710449,0.2991639673709869,2.914054155349731,3.8247692584991455,1.938390612602234,0.8819211721420288,1.0,1.0,0.6315789222717285,1.0,1.8501136302948,0.0,0.0554846264421939,2.6587679386138916,0.0,0.1194008365273475,0.7272929549217224,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.1409128606319427,-6.027224540710449
JKQRNBQVDKMEEE-UHFFFAOYSA-N,JKQRNBQVDKMEEE,Cc1ccccc1OCCCN1CCOCC1,geom_drugs,True,batch6,-5.57377815246582,0.336092859506607,1.5371527671813965,2.8698041439056396,2.7472481727600098,0.8501505255699158,1.0,1.0,0.8235294222831726,0.0,2.3064889907836914,0.0,0.0806795358657836,3.4698598384857178,0.4905481934547424,0.0821618512272834,1.0,0.0,0.0,8.0,28.0,2.0,3.0,0.0,0.1814644336700439,-5.57377815246582
JKTQBRYRZDEJMD-UHFFFAOYSA-N,JKTQBRYRZDEJMD,CC1CCCN(C(=S)NCCc2ccccc2)C1,geom_drugs,True,batch6,-5.543867588043213,0.2670614719390869,0.7177841067314148,1.0507174730300903,2.863321304321289,0.9328172206878662,1.0,1.0,0.9444444179534912,0.0,2.2529327869415283,0.0,0.0,1.111949801445007,0.7752748727798462,0.0,1.0,1.0,0.4668835997581482,11.0,26.0,2.0,2.0,0.0,0.1715637147426605,-5.543867588043213
JLKGVIGPYYRFHH-UHFFFAOYSA-N,JLKGVIGPYYRFHH,CC12CCC(C(=O)Nc3ccccc3)(C(Br)C1=O)C2(C)C,geom_drugs,True,batch6,-4.678920745849609,0.2384796887636184,4.039379119873047,4.907896518707275,2.0064213275909424,1.016315460205078,0.9369208812713624,0.7935730814933777,0.523809552192688,0.0,2.100687026977539,0.0,0.0,4.348385334014893,0.2564288675785064,0.0,0.3815200626850128,0.0,0.0,3.0,14.0,2.0,0.0,0.0,0.1462725102901458,-4.678920745849609
JLRAHCGAIPNDAY-UHFFFAOYSA-N,JLRAHCGAIPNDAY,CN(Cc1cn(C)nc1-c1ccccc1F)C1CCOC1,geom_drugs,True,batch6,-5.6530256271362305,0.2615745365619659,3.581712007522583,3.6037275791168217,1.0142490863800049,0.9683440923690796,0.9672352075576782,0.8442438840866089,0.5714285969734192,0.0,2.1912424564361572,0.0,0.022126842290163,5.847521781921387,0.4198261499404907,0.1276298612356186,0.9716449975967408,0.0,0.0,8.0,15.0,2.0,2.0,0.0,0.2224903404712677,-5.6530256271362305
JLRNHYZYIBVXLK-UHFFFAOYSA-N,JLRNHYZYIBVXLK,Cn1ncc(N=Cc2ccccc2)c1C(N)=O,geom_drugs,True,batch6,-6.372506618499756,0.367197185754776,2.1171369552612305,1.6039849519729614,2.634765386581421,0.7427096962928772,1.0,0.8932783007621765,0.7058823704719543,1.0,1.8581844568252563,0.0,0.0,3.2086825370788574,0.611147403717041,0.0,0.6777797341346741,0.0,0.0,4.0,16.0,2.0,1.0,0.0884666666388511,0.2966527938842773,-6.372506618499756
JLUPRODENZUYQM-VGOFMYFVSA-N,JLUPRODENZUYQM,O=C(N/N=C/c1cccs1)c1cncc(Br)c1,geom_drugs,True,batch6,-5.492617607116699,0.2979429066181183,3.1350154876708984,2.425800323486328,2.8745005130767822,0.7788386940956116,0.8387470841407776,0.5463443398475647,0.5882353186607361,1.0,2.047478199005127,0.0,0.0,2.90643572807312,0.7064797282218933,0.0,0.6805121302604675,0.0,0.0,3.0,9.0,3.0,0.0,0.0,0.1758694648742675,-5.492617607116699
JLVKSJCRGXECRT-UHFFFAOYSA-N,JLVKSJCRGXECRT,CCS(=O)(=O)N1CCN(c2ccccc2F)CC1,geom_drugs,True,batch6,-7.136168003082275,0.2990761399269104,1.590330958366394,3.1722304821014404,2.4436540603637695,0.8514408469200134,1.0,1.0,0.7777777910232544,0.0,2.225391387939453,0.0,0.0,5.249508857727051,0.3246625661849975,0.0,0.926085889339447,0.0,0.0,7.0,23.0,2.0,1.0,0.0,0.1657893359661102,-7.136168003082275
JMMBXZUSJBKHMI-UHFFFAOYSA-N,JMMBXZUSJBKHMI,CC(=O)Nc1cc2c(cc1C(=O)C(C)C)OCCO2,geom_drugs,True,batch6,-6.2017107009887695,0.2813547253608703,3.0496175289154053,2.267413377761841,1.9110729694366455,0.8627097010612488,0.9928296208381652,0.8195165395736694,0.6315789222717285,1.0,1.79489266872406,0.0,0.0,4.8251237869262695,0.6164771914482117,0.0,0.6417542695999146,0.0,0.0,2.0,15.0,3.0,3.0,0.0463000014424324,0.165774866938591,-6.2017107009887695
JMUKEMDGNYTFDQ-UHFFFAOYSA-N,JMUKEMDGNYTFDQ,Cc1cc(C)c(C)c(S(=O)(=O)N2CCNCC2)c1C,geom_drugs,True,batch6,-2.7371366024017334,0.2575722634792328,4.303123950958252,4.439604759216309,0.9069957733154296,0.9501075148582458,0.9206461906433104,0.6022999882698059,0.4736842215061188,0.0,2.2592339515686035,0.0,0.031748853623867,0.6814290881156921,0.9346249103546144,0.1550358533859253,1.0,0.0,0.0,6.0,14.0,3.0,1.0,0.0,0.0876774564385414,-2.7371366024017334
JNFXRSADYROONU-UHFFFAOYSA-N,JNFXRSADYROONU,O=S(=O)(NC1CCCCC1)c1ccc(Cl)nc1,geom_drugs,True,batch6,-4.854584217071533,0.3153384625911712,0.3501580655574798,1.4855029582977295,3.2739968299865723,0.8243727684020996,1.0,1.0,0.9411764740943908,0.0,2.3265347480773926,0.0,0.0,1.0314897298812866,0.818647027015686,0.0,1.0,0.0,0.0,3.0,24.0,4.0,0.0,0.0,0.164102628827095,-4.854584217071533
JNGITWNXTKDVKE-UHFFFAOYSA-N,JNGITWNXTKDVKE,CCNC(=S)N1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch6,-5.947640419006348,0.2571994066238403,2.624332904815674,3.592051267623902,2.1427485942840576,0.9322723746299744,1.0,1.0,0.7222222089767456,1.0,2.028421401977539,0.0,0.0,5.541922569274902,0.3865380585193634,0.0,0.4415297508239746,0.0,0.0,4.0,27.0,1.0,2.0,0.0,0.1418821960687637,-5.947640419006348
JNRYGFQYBNCMGQ-UHFFFAOYSA-N,JNRYGFQYBNCMGQ,O=C1Nc2ccc(Br)cc2C(c2ccc(Cl)cc2)=NC1O,geom_drugs,True,batch6,-4.972214221954346,0.2178864181041717,3.8669393062591553,3.1469662189483643,1.4810445308685305,0.9324444532394408,0.8429226875305176,0.7814270853996277,0.4761904776096344,1.0,1.8226290941238403,0.0,0.0,6.0324387550354,0.3288761377334595,0.0,0.297292023897171,0.0,0.0,4.0,13.0,1.0,2.0,0.0070416666567325,0.1792458593845367,-4.972214221954346
JOKJMQHCVVMSMH-UHFFFAOYSA-N,JOKJMQHCVVMSMH,COc1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2,geom_drugs,True,batch6,-4.9501471519470215,0.2405957281589508,4.826170444488525,5.056978225708008,0.7758979201316833,1.1115986108779907,1.0,0.9192217588424684,0.4799999892711639,1.0,1.8395239114761353,0.0,0.0,10.11143970489502,0.1744960844516754,0.0,0.3955971002578735,0.0,0.0,5.0,16.0,2.0,2.0,0.0,0.1868281066417694,-4.9501471519470215
JOSNISARYCVTMF-UHFFFAOYSA-N,JOSNISARYCVTMF,CC(=O)Nc1ccc(CN2CCCCCC2)cc1,geom_drugs,True,batch6,-6.1101393699646,0.3070783317089081,1.0208919048309326,0.8973129391670227,2.7412221431732178,0.8963153958320618,1.0,1.0,0.7777777910232544,1.0,1.92918860912323,0.0,0.0859042331576347,2.039689302444458,0.8565460443496704,0.1202789098024368,1.0,0.0,0.0,8.0,20.0,3.0,1.0,0.0,0.1719125360250473,-6.1101393699646
JOVWKOHVYHAYJP-UHFFFAOYSA-N,JOVWKOHVYHAYJP,CC(C)(C)C(=O)NC(=S)NCCc1ccccc1,geom_drugs,True,batch6,-5.845860481262207,0.2718000411987304,1.7252737283706665,1.2650096416473389,2.220902919769287,0.9158136248588562,1.0,0.9711086750030518,0.7777777910232544,0.0,2.227627754211426,0.0,0.0,3.5498626232147217,0.7518572211265564,0.0,0.5442537665367126,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.243764728307724,-5.845860481262207
JPGHKCFCLFYEHN-KHPPLWFESA-N,JPGHKCFCLFYEHN,N#C/C(=C1\CCCN1)c1nc2ccccc2c(=O)[nH]1,geom_drugs,True,batch6,-4.50101900100708,0.2465772628784179,5.199000835418701,4.181014537811279,-0.3260463774204254,0.8049032092094421,0.7116138935089111,0.598231315612793,0.3684210479259491,1.0,1.9398642778396609,0.0,0.0,5.950834274291992,0.5641656517982483,0.0,0.8164038062095642,1.0,0.4680303037166595,6.0,12.0,1.0,2.0,0.0719000026583671,0.0773447751998901,-4.50101900100708
JPSAXKRUQAICFV-UHFFFAOYSA-N,JPSAXKRUQAICFV,c1ccc(CN2CCOCCOCCOCC2)cc1,geom_drugs,True,batch6,-5.3441948890686035,0.2731184959411621,3.8365211486816406,4.2383713722229,1.349259853363037,0.9438566565513612,1.0,1.0,0.6315789222717285,0.0,2.314398288726806,0.0,0.0192593000829219,5.093576431274414,0.2247506082057953,0.0944007486104965,0.2366578429937362,0.0,0.0,6.0,22.0,1.0,2.0,0.0,0.1675665229558944,-5.3441948890686035
JPWYQLPVJGLXKM-UHFFFAOYSA-N,JPWYQLPVJGLXKM,CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,geom_drugs,True,batch6,-4.701740264892578,0.2057603597640991,4.37746000289917,3.3115758895874023,0.7210325002670288,1.0179210901260376,0.804593026638031,0.6201061010360718,0.4347825944423675,0.0,2.1156198978424072,0.0,0.0010828142985701,7.61362361907959,0.7507832646369934,0.1411159783601761,0.4084812998771667,0.0,0.0,3.0,11.0,3.0,2.0,0.0,0.1190144196152687,-4.701740264892578
JQJUJMUAFYXROH-UHFFFAOYSA-N,JQJUJMUAFYXROH,Cn1nc(C(C)(C)C)c(NC(=O)c2sccc2Cl)c1C(C)(C)C,geom_drugs,True,batch6,-3.9726452827453618,0.1979494243860244,4.5550665855407715,5.188465118408203,1.5953046083450315,1.1602007150650024,0.7910488843917847,0.5601418614387512,0.3913043439388275,0.0,2.2181148529052734,0.0,0.0,4.247486591339111,0.2421819120645523,0.0,0.8993014693260193,0.0,0.0,5.0,9.0,2.0,0.0,0.0,0.1802868545055389,-3.9726452827453618
JQKGDRSOQJSGTF-VQHVLOKHSA-N,JQKGDRSOQJSGTF,N#C/C(=C\Nc1ccc(F)c(Cl)c1)C(=O)C1CC1,geom_drugs,True,batch6,-5.658156394958496,0.3168583214282989,3.0815441608428955,4.122742176055908,2.87427020072937,0.8041577339172363,0.9505982398986816,0.7457547783851624,0.6111111044883728,0.0,2.3877029418945312,0.0,0.0,1.3424959182739258,0.6493609547615051,0.0,1.0,0.0,0.0,3.0,14.0,3.0,0.0,0.0,0.1199034303426742,-5.658156394958496
JQLKOZRMMDLLSV-UHFFFAOYSA-N,JQLKOZRMMDLLSV,O=C(Nc1cccc(C(F)(F)F)c1)NC1CCCCC1,geom_drugs,True,batch6,-5.996974468231201,0.2305166870355606,3.622830867767334,4.370227813720703,2.7613160610198975,0.8935914039611816,0.8595577478408813,0.7721186280250549,0.550000011920929,2.0,1.9839924573898315,0.0,0.0137168020009994,2.7415268421173096,0.0,0.0289137735962867,0.7434214949607849,0.0,0.0,3.0,13.0,1.0,2.0,0.0,0.2729752361774444,-5.996974468231201
JQSPNYQBLYXVFX-UHFFFAOYSA-N,JQSPNYQBLYXVFX,CC1=C(C(=O)NC(C)C)C2(CCC(C)CC2)OC1=O,geom_drugs,True,batch6,-3.414154291152954,0.1713848412036895,4.92928409576416,4.004448890686035,0.9715981483459472,0.9398709535598756,0.558456540107727,0.4466391503810882,0.3684210479259491,0.0,2.152806043624878,0.0,0.036481499671936,2.203147649765014,0.5638495087623596,0.0467696264386177,0.7471751570701599,0.0,0.0,3.0,8.0,2.0,2.0,0.0,0.3253392279148102,-3.414154291152954
JQUHUIGQLONIOZ-UHFFFAOYSA-N,JQUHUIGQLONIOZ,Cc1cc(C)c(C)c(Cn2c(CO)nc3ccccc32)c1C,geom_drugs,True,batch6,-6.003077030181885,0.2350815087556839,4.323886871337891,4.656434059143066,1.4595460891723633,1.035268783569336,0.9684513211250304,0.8454599976539612,0.5,1.0,1.7247308492660522,0.0,0.0,6.256087303161621,0.0,0.0,1.0,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1967034190893173,-6.003077030181885
JQZYDIYIVPTOMI-UHFFFAOYSA-N,JQZYDIYIVPTOMI,Cc1noc(C)c1C(=O)NC1CCCc2ccccc21,geom_drugs,True,batch6,-4.88151216506958,0.273110419511795,4.357226371765137,4.126343727111816,0.3428537249565124,0.911627233028412,1.0,0.9711086750030518,0.550000011920929,0.0,2.175104856491089,0.0,0.0,4.995599269866943,0.4781870245933532,0.0,1.0,0.0,0.0,5.0,19.0,1.0,2.0,0.0,0.2554291784763336,-4.88151216506958
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JRCPMUSCEXCKRZ-UHFFFAOYSA-N,JRCPMUSCEXCKRZ,Cc1ccc(C2=Nc3ccccc3NC(C)(c3ccc(C)o3)C2)o1,geom_drugs,True,batch6,-4.286924362182617,0.2017503827810287,4.73588228225708,4.878845691680908,1.0167068243026731,1.0715411901474,0.8412843346595764,0.6979365348815918,0.375,1.0,2.0970287322998047,0.0,0.0,3.866386890411377,0.5377668738365173,0.0,1.0,0.0,0.0,5.0,14.0,2.0,2.0,0.0,0.0967525169253349,-4.286924362182617
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JVCNICMRHFNHMP-UHFFFAOYSA-N,JVCNICMRHFNHMP,CC(C)c1ccc(-c2csc3ncnc(N4CCN(C)CC4)c23)cc1,geom_drugs,True,batch6,-4.6577606201171875,0.2423454970121383,4.814635753631592,5.1744561195373535,1.5123505592346191,1.1820214986801147,1.0,1.0,0.4000000059604645,1.0,2.03519058227539,0.0,0.0049731293693184,6.438978672027588,0.0717898532748222,0.13699471950531,0.4940113425254822,0.0,0.0,8.0,21.0,0.0,0.0,0.0,0.4312741160392761,-4.6577606201171875
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JXBRZSRQCRXUML-NTUHNPAUSA-N,JXBRZSRQCRXUML,Cc1ccc(/C=N/NC(=O)c2ccoc2C)o1,geom_drugs,True,batch6,-4.51417875289917,0.3293034434318542,3.5600898265838623,4.377818584442139,2.664020299911499,0.7459784746170044,0.8589835166931152,0.598231315612793,0.5882353186607361,1.0,2.078949213027954,0.0,0.0,5.5889105796813965,0.2484601587057113,0.0,0.7163360714912415,0.0,0.0,2.0,12.0,4.0,1.0,0.1032000035047531,0.1348927766084671,-4.51417875289917
JXEPEBZPODYHDL-UHFFFAOYSA-N,JXEPEBZPODYHDL,CN1CCN(NC(=S)NC2CCCCC2)CC1,geom_drugs,True,batch6,-5.421897888183594,0.2963684499263763,1.4739606380462646,0.8491944074630737,2.0826926231384277,0.903311848640442,1.0,1.0,0.7647058963775635,0.0,2.229567050933838,0.0,0.0455042421817779,5.338335037231445,0.7173354625701904,0.1427256911993026,0.0848429501056671,1.0,0.6089508533477783,9.0,23.0,3.0,2.0,0.0,0.2187344580888748,-5.421897888183594
JXIOCQTVUSXBEH-CMDGGOBGSA-N,JXIOCQTVUSXBEH,CC(C)SC1=NC(C)(C)C=C(/C=C/c2c(Cl)cccc2Cl)N1,geom_drugs,True,batch6,-6.4179368019104,0.2404969334602356,2.696826219558716,4.066254138946533,2.505596876144409,1.1195125579833984,1.0,1.0,0.5909090638160706,1.0,1.9350919723510744,0.0,0.0,5.524539947509766,0.0,0.0,0.8565242886543274,0.0,0.0,3.0,18.0,1.0,0.0,0.0,0.1832732111215591,-6.4179368019104
JXLAEONSFKDPQW-UHFFFAOYSA-N,JXLAEONSFKDPQW,CN(C)C(=S)Nc1ccc(Cc2ccncc2)cc1,geom_drugs,True,batch6,-5.358151435852051,0.2628636360168457,1.4989694356918335,1.7885713577270508,2.9521093368530273,0.9124014377593994,1.0,1.0,0.7368420958518982,1.0,2.0882585048675537,0.0,0.0,5.026042461395264,0.4635407924652099,0.0,0.4403362572193146,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.1452881842851638,-5.358151435852051
JXSQDPJLOUOHOK-OQLLNIDSSA-N,JXSQDPJLOUOHOK,Cc1ccccc1C(=O)N/N=C/c1ccsc1C,geom_drugs,True,batch6,-4.92245626449585,0.2675544321537018,3.7711217403411865,4.78541898727417,2.7384750843048096,0.8412042856216431,0.8906340003013611,0.598231315612793,0.5555555820465088,1.0,1.9815210103988647,0.0,0.0,5.889740943908691,0.1102935299277305,0.0,0.7458323240280151,0.0,0.0,5.0,12.0,3.0,0.0,0.0,0.127566859126091,-4.92245626449585
JYAYCFOCCVALCI-UHFFFAOYSA-N,JYAYCFOCCVALCI,Cc1ccccc1NC(=O)C(c1ccccc1)C1CCCC1,geom_drugs,True,batch6,-5.064643859863281,0.2422062456607818,3.3865504264831543,4.535844326019287,2.419233560562134,1.0503512620925903,1.0,1.0,0.5909090638160706,1.0,2.061680316925049,0.0,0.0,4.136092185974121,0.0,0.0,0.7362425327301025,0.0,0.0,3.0,22.0,2.0,0.0,0.0,0.1654961556196212,-5.064643859863281
JYDHUPQJWUFVGK-UHFFFAOYSA-N,JYDHUPQJWUFVGK,COC(=O)C1Cc2c([nH]c3ccccc23)C(C(C)C)N1,geom_drugs,True,batch6,-5.891545295715332,0.2628334760665893,3.515042781829834,2.552976369857788,1.344445824623108,0.9319283366203308,1.0,0.8932783007621765,0.6000000238418579,1.0,2.024632453918457,0.0,0.0123255606740713,5.512958526611328,0.6860799193382263,0.0469516962766647,0.4058397710323334,0.0,0.0,6.0,16.0,2.0,2.0,0.0,0.1438020020723343,-5.891545295715332
JZNLEYFVHQGCJO-UHFFFAOYSA-N,JZNLEYFVHQGCJO,Cc1cc(C(=O)NC(C)c2ccncc2)no1,geom_drugs,True,batch6,-5.329183101654053,0.3645477294921875,2.364938974380493,3.608465194702149,2.238096237182617,0.7583655714988708,1.0,0.8454599976539612,0.7647058963775635,0.0,2.1816182136535645,0.0,0.0,2.7815940380096436,0.0,0.0,0.6074490547180176,0.0,0.0,1.0,16.0,4.0,2.0,0.1069333329796791,0.1957532614469528,-5.329183101654053
JZPSLWKKLRSTEL-UHFFFAOYSA-N,JZPSLWKKLRSTEL,Cc1ccc(C2CCN(C(=O)Nc3ccc(F)cc3)C2)cc1,geom_drugs,True,batch6,-5.86347770690918,0.2532267272472381,4.396753311157227,3.924604892730713,0.3670843243598938,0.9932616353034972,1.0,1.0,0.5909090638160706,1.0,1.952086925506592,0.0,0.0150956725701689,5.221442699432373,0.535417914390564,0.0419284924864769,0.2178042829036712,0.0,0.0,4.0,25.0,1.0,2.0,0.0,0.1606896221637725,-5.86347770690918
KAIGXYMAGIGGEG-UHFFFAOYSA-N,KAIGXYMAGIGGEG,CNC(=S)N1N=C(c2cccs2)CC1c1ccc(OC)cc1,geom_drugs,True,batch6,-5.415711879730225,0.2321148812770843,4.264256954193115,4.050583839416504,0.4704301357269287,1.034064531326294,0.9563053250312804,0.7198113203048706,0.5,1.0,2.0240979194641113,0.0,0.0,5.476321697235107,0.3154446184635162,0.0,0.6675443649291992,0.0,0.0,1.0,13.0,2.0,1.0,0.0,0.1639333367347717,-5.415711879730225
KAIKRNUNYPTUSB-UHFFFAOYSA-N,KAIKRNUNYPTUSB,O=C(Nc1nnc(-c2ccc(Cl)s2)o1)C1CC1,geom_drugs,True,batch6,-4.966646671295166,0.3565313518047333,2.1753432750701904,1.5236629247665403,1.6722335815429688,0.751139760017395,0.9099715352058412,0.58201664686203,0.7058823704719543,1.0,1.956369161605835,0.0,0.0414534918963909,2.422903060913086,0.6805045008659363,0.0482088215649127,0.395624577999115,0.0,0.0,2.0,8.0,4.0,1.0,0.1069333329796791,0.1644381284713745,-4.966646671295166
KAMPJJBCFMYXJZ-REZTVBANSA-N,KAMPJJBCFMYXJZ,Oc1c(Br)cc(Br)cc1/C=N/c1nc2c(s1)CCCC2,geom_drugs,True,batch6,-3.8605082035064697,0.2578882277011871,4.81949520111084,5.673996925354004,2.3040928840637207,0.9604300856590272,0.9603739976882936,0.7238799929618835,0.5,1.0,1.9795520305633545,0.0,0.0369884930551052,4.279418468475342,0.0,0.098992109298706,0.1550619751214981,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1230371296405792,-3.8605082035064697
KAQCMTYRTFWKCR-UHFFFAOYSA-O,KAQCMTYRTFWKCR,CCc1ccccc1[NH2+]C1=NCC(=O)N1C1CCCC1,geom_drugs,True,batch6,-5.8521246910095215,0.2323301881551742,0.8107548952102661,1.417368769645691,3.188507080078125,0.9540932178497314,1.0,1.0,1.0,3.0,1.6574211120605469,0.0,0.0,3.3769514560699463,0.5958529710769653,0.0,0.5016682147979736,0.0,0.0,16.0,33.0,4.0,1.0,0.0,0.3935868144035339,-5.8521246910095215
KAUDFBIQJFVFFD-UHFFFAOYSA-N,KAUDFBIQJFVFFD,O=C(NCc1ccc2c(c1)OCO2)c1cccc(F)c1,geom_drugs,True,batch6,-5.833378791809082,0.3087726533412933,2.5876710414886475,2.4671809673309326,3.0922691822052,0.8347526788711548,1.0,0.8454599976539612,0.6499999761581421,0.0,2.392914056777954,0.0,0.0,3.151406764984131,0.5985009074211121,0.0,0.5847963094711304,0.0,0.0,6.0,16.0,4.0,3.0,0.0,0.1367407739162445,-5.833378791809082
KAXAHEQYXOJICY-UHFFFAOYSA-O,KAXAHEQYXOJICY,COc1cccc(CC[NH2+]Cc2c(F)cccc2F)c1,geom_drugs,True,batch6,-5.351954460144043,0.305864155292511,2.469144821166992,3.2369091510772705,1.825448751449585,0.91535484790802,1.0,1.0,0.6499999761581421,0.0,2.1153030395507812,0.0,0.0753852874040603,4.852287769317627,0.3388369083404541,0.1491758674383163,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.1241532266139984,-5.351954460144043
KBDAIEGQFDGCAQ-UHFFFAOYSA-N,KBDAIEGQFDGCAQ,CN1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch6,-6.509183883666992,0.2595481872558594,1.915917158126831,1.8194867372512815,2.3439087867736816,1.0035555362701416,1.0,1.0,0.699999988079071,0.0,2.186978340148926,0.0,0.0093034142628312,6.491351127624512,0.5732399821281433,0.1395788043737411,0.1575939506292343,0.0,0.0,8.0,29.0,2.0,2.0,0.0,0.2990796566009521,-6.509183883666992
KBGWZRQIWAGLGR-UHFFFAOYSA-N,KBGWZRQIWAGLGR,CNC(=S)NNC(=O)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,-6.4473876953125,0.351056843996048,2.565624237060547,3.2530767917633057,1.855702757835388,0.7503082156181335,1.0,0.7198113203048706,0.7647058963775635,2.0,1.880146026611328,0.0,0.0,4.258324146270752,0.2999197840690613,0.0,0.7148814797401428,0.0,0.0,6.0,13.0,5.0,3.0,0.1613888889551162,0.2075824737548828,-6.4473876953125
KBONDIPTLPBXHU-UHFFFAOYSA-N,KBONDIPTLPBXHU,Cc1cccc(NC(=O)CCn2cnnn2)c1,geom_drugs,True,batch6,-5.380976676940918,0.3665606379508972,2.665130615234375,3.916182518005371,2.09627366065979,0.7558709383010864,1.0,0.94516521692276,0.7058823704719543,0.0,2.127110481262207,0.0,0.0,4.455597400665283,0.0,0.0,0.6016733050346375,0.0,0.0,2.0,18.0,2.0,0.0,0.0705555528402328,0.1722578406333923,-5.380976676940918
KBYMTDYHEORINZ-UHFFFAOYSA-N,KBYMTDYHEORINZ,Fc1ccccc1NC(=S)NCCc1ccc(Cl)cc1,geom_drugs,True,batch6,-5.87060546875,0.2654941976070404,1.3847202062606812,2.904677391052246,2.7766900062561035,0.9392688274383544,1.0,0.995836079120636,0.699999988079071,0.0,2.169198989868164,0.0,0.0,3.5106611251831055,0.3536374568939209,0.0,1.0,0.0,0.0,8.0,19.0,2.0,2.0,0.0,0.2358488738536834,-5.87060546875
KCBFTSOINRMBJZ-UHFFFAOYSA-N,KCBFTSOINRMBJZ,CN=C1c2ccccc2CN1c1cccc(C(=O)OC)c1,geom_drugs,True,batch6,-6.4350996017456055,0.2762658894062042,2.6561193466186523,4.0485968589782715,2.5409529209136963,0.929691731929779,1.0,0.9711086750030518,0.6666666865348816,1.0,2.034922361373902,0.0,0.0408911295235157,3.3153631687164307,0.0,0.082054816186428,0.3912107944488525,0.0,0.0,4.0,19.0,4.0,1.0,0.0,0.2490747272968292,-6.4350996017456055
KCHQMTSFMVBVGD-RVDMUPIBSA-N,KCHQMTSFMVBVGD,CC1C/C(=N\NC(=S)NC(C)C)CC(C)(C)C1,geom_drugs,True,batch6,-5.374367713928223,0.2568884789943695,3.1759278774261475,3.377012252807617,1.1170793771743774,0.933505356311798,1.0,1.0,0.6470588445663452,1.0,1.9505215883255005,0.0,0.0,3.026893377304077,0.7015628218650818,0.0,1.0,1.0,0.4810598194599151,15.0,25.0,2.0,1.0,0.0,0.1487528532743454,-5.374367713928223
KCMFZLBQXURGIT-UHFFFAOYSA-N,KCMFZLBQXURGIT,O=C1CC(C(=O)Nc2ccccc2)C2(CCCCC2)O1,geom_drugs,True,batch6,-5.281915187835693,0.2731659412384033,3.315927505493164,4.402962684631348,2.065793991088867,0.91483873128891,1.0,0.8714034557342529,0.550000011920929,0.0,2.2390310764312744,0.0,0.002368900924921,6.187745571136475,0.2906277179718017,0.0441339574754238,1.0,0.0,0.0,2.0,17.0,2.0,0.0,0.0,0.1544243842363357,-5.281915187835693
KCWKDKHYBMLQDC-UHFFFAOYSA-N,KCWKDKHYBMLQDC,CCCCNC(=S)N1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch6,-6.652128219604492,0.2432267069816589,2.2930686473846436,3.3194737434387207,1.8260647058486936,1.0309391021728516,1.0,1.0,0.699999988079071,1.0,2.071129560470581,0.0,0.0,4.4790167808532715,0.4736039638519287,0.0,0.6545612215995789,0.0,0.0,7.0,24.0,2.0,3.0,0.0,0.1616120636463165,-6.652128219604492
KCYXVAXVDNWVJI-UHFFFAOYSA-O,KCYXVAXVDNWVJI,CC([NH2+]Cc1ccccc1Cl)C(O)c1ccccc1,geom_drugs,True,batch6,-6.837762832641602,0.2804731726646423,2.7424685955047607,3.869643688201904,2.5463311672210693,0.9332759976387024,1.0,1.0,0.6315789222717285,1.0,1.9597104787826536,0.0,0.0522826313972473,4.0125532150268555,0.0,0.123331032693386,0.4949054718017578,0.0,0.0,6.0,22.0,1.0,2.0,0.0,0.1916663348674774,-6.837762832641602
KDFFRQMHPCMUQQ-UHFFFAOYSA-N,KDFFRQMHPCMUQQ,COc1ccc(CN2CCc3ccccc3C2)c(OC)c1,geom_drugs,True,batch6,-5.807389736175537,0.2877707481384277,3.3473663330078125,2.206782102584839,1.8506293296813965,0.9863799214363098,1.0,1.0,0.6190476417541504,0.0,2.3924100399017334,0.0,0.0678275227546691,3.32709002494812,0.1460540145635604,0.1362039148807525,0.4750610589981079,0.0,0.0,7.0,23.0,1.0,3.0,0.0,0.1582505106925964,-5.807389736175537
KDGBOTUDKNDXRQ-UHFFFAOYSA-N,KDGBOTUDKNDXRQ,O=C(Nc1ccccc1F)Nc1ccccc1OC(F)F,geom_drugs,True,batch6,-4.845029354095459,0.2530807256698608,5.39681339263916,5.227022171020508,1.3077614307403564,0.8529605865478516,0.8647956252098083,0.7214478254318237,0.523809552192688,2.0,1.964734673500061,0.0,0.0191879458725452,4.10622501373291,0.3530666530132293,0.0235610101372003,0.8515932559967041,0.0,0.0,2.0,13.0,2.0,3.0,0.0,0.2127992957830429,-4.845029354095459
KDGCJEMYUMZBIU-UHFFFAOYSA-N,KDGCJEMYUMZBIU,O=S(=O)(NCc1ccccn1)c1ccc(Br)s1,geom_drugs,True,batch6,-5.124848365783691,0.3251978754997253,0.6168456077575684,2.261979341506958,3.1418933868408203,0.8098064661026001,1.0,0.7457547783851624,0.8235294222831726,0.0,2.26221227645874,0.0,0.0,2.721569776535034,0.0,0.0,0.7327577471733093,0.0,0.0,5.0,14.0,4.0,0.0,0.0,0.2937080264091491,-5.124848365783691
KDLAILAXWBGDFH-UHFFFAOYSA-N,KDLAILAXWBGDFH,CC1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1,geom_drugs,True,batch6,-5.475083351135254,0.2405062168836593,4.074869155883789,3.92458438873291,1.3241682052612305,1.118709683418274,1.0,1.0,0.5909090638160706,1.0,2.000614881515503,0.0,0.0,4.326907157897949,0.4700774550437927,0.0,0.7563118934631348,0.0,0.0,10.0,23.0,2.0,1.0,0.0,0.2200771421194076,-5.475083351135254
KDMDZQGYABXYLE-UHFFFAOYSA-N,KDMDZQGYABXYLE,COc1ccc(C(=O)NC2CCSC2=O)cc1,geom_drugs,True,batch6,-5.464983940124512,0.3441847264766693,1.1346899271011353,1.0664565563201904,2.800060510635376,0.7840860486030579,1.0,0.9670400023460388,0.8823529481887817,0.0,2.3819468021392822,0.0,0.0,1.5645486116409302,0.5172862410545349,0.0,0.7839142084121704,0.0,0.0,1.0,17.0,3.0,2.0,0.0,0.1854018718004226,-5.464983940124512
KDOGXAUFFUFBSX-UHFFFAOYSA-N,KDOGXAUFFUFBSX,COC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccccc1,geom_drugs,True,batch6,-4.306690216064453,0.1944028735160827,4.795930862426758,5.280570983886719,1.322041392326355,0.9624086022377014,0.7334886789321899,0.6719930768013,0.380952388048172,0.0,2.2888762950897217,0.0,0.0005101629649288,7.116191387176514,0.0,0.0471937246620655,0.5594813227653503,0.0,0.0,4.0,11.0,1.0,0.0,0.0,0.4355679452419281,-4.306690216064453
KDQCGDQPEKHVPW-UHFFFAOYSA-N,KDQCGDQPEKHVPW,COc1ccccc1C(=O)NC(=S)N1CCc2ccccc21,geom_drugs,True,batch6,-4.439014434814453,0.2572447955608368,3.4313104152679443,4.7888031005859375,2.5974888801574707,0.9864085912704468,1.0,0.8714034557342529,0.5454545617103577,0.0,2.2367794513702393,0.0,0.0,3.3180060386657715,0.0,0.0,0.3151078820228576,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1486548036336898,-4.439014434814453
KDTIUDNOXAQCSP-UHFFFAOYSA-N,KDTIUDNOXAQCSP,CC(C)c1ccc(C(=O)Nc2nncs2)cc1,geom_drugs,True,batch6,-5.6713361740112305,0.3307161629199981,2.5854406356811523,3.0249600410461426,1.672289252281189,0.7886164784431458,1.0,1.0,0.7058823704719543,1.0,1.9939708709716797,0.0,0.0,3.998664617538452,0.3901700675487518,0.0,0.7795835733413696,0.0,0.0,6.0,21.0,2.0,0.0,0.0,0.1460807472467422,-5.6713361740112305
KEAKWJXFKMKZFP-UHFFFAOYSA-N,KEAKWJXFKMKZFP,Cc1cccnc1NC(=S)Nc1ccc(Br)cc1Cl,geom_drugs,True,batch6,-5.449554443359375,0.2636567950248718,2.717373847961426,3.914754867553711,2.599064588546753,0.909935474395752,1.0,0.7457547783851624,0.6315789222717285,1.0,1.9739153385162351,0.0,0.0,3.5648796558380127,0.0,0.0,0.2209428995847702,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1853320449590683,-5.449554443359375
KEDARAGILSGQPM-UHFFFAOYSA-N,KEDARAGILSGQPM,Cc1cc(C)c2c(=O)[nH]n(C3CCOC(C)(C)C3)c2n1,geom_drugs,True,batch6,-5.435825824737549,0.2557436525821686,3.6884729862213135,4.207548141479492,1.5632703304290771,0.9382078647613524,1.0,0.927359104156494,0.6000000238418579,1.0,1.8286783695220947,0.0,0.0,5.712284564971924,0.382900059223175,0.0,0.7008877992630005,0.0,0.0,6.0,21.0,4.0,1.0,0.0,0.1337308585643768,-5.435825824737549
KEDLKLNCNRMATR-UHFFFAOYSA-O,KEDLKLNCNRMATR,Cc1cccc(NC(=O)CC[NH+]2CCCCC2)c1,geom_drugs,True,batch6,-5.375681400299072,0.3111403584480285,2.8709006309509277,2.1966097354888916,1.8599913120269775,0.901562750339508,1.0,0.7976417541503906,0.6111111044883728,1.0,2.0864624977111816,0.0,0.0991841554641723,3.77079701423645,0.6924527287483215,0.1076010689139366,1.0,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1699218153953552,-5.375681400299072
KEJVNASKYBEZQN-UHFFFAOYSA-N,KEJVNASKYBEZQN,O=C(CCCc1ccccc1)NCc1ccccc1,geom_drugs,True,batch6,-5.325908660888672,0.2630645632743835,1.8168401718139648,3.203507900238037,3.022641181945801,0.9117705821990968,1.0,1.0,0.7368420958518982,1.0,2.068190813064575,0.0,0.0,3.0230188369750977,0.5564524531364441,0.0,0.6702916026115417,0.0,0.0,9.0,25.0,2.0,1.0,0.0,0.1927636116743087,-5.325908660888672
KERORBSHJQVAQD-UHFFFAOYSA-N,KERORBSHJQVAQD,Cc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1C,geom_drugs,True,batch6,-6.504745006561279,0.3683132529258728,2.562972068786621,2.1164512634277344,2.889150381088257,0.7470107674598694,1.0,0.9970521926879884,0.6470588445663452,1.0,1.8096901178359983,0.0,0.0102000497281551,5.5778584480285645,0.4359765648841858,0.0419276356697082,0.2036478221416473,0.0,0.0,10.0,20.0,1.0,1.0,0.0591666661202907,0.2901678383350372,-6.504745006561279
KEXHZSHOARSLNJ-UHFFFAOYSA-N,KEXHZSHOARSLNJ,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)o1,geom_drugs,True,batch6,-5.549444675445557,0.3078301250934601,3.285426616668701,4.227174282073975,2.694187879562378,0.8205878138542175,1.0,0.8454599976539612,0.6842105388641357,1.0,1.958375096321106,0.0,0.0,5.461488723754883,0.2381751388311386,0.0,0.7086050510406494,0.0,0.0,2.0,16.0,4.0,3.0,0.0093333330005407,0.1280559450387954,-5.549444675445557
KEYZRIMJZVBLPH-UHFFFAOYSA-O,KEYZRIMJZVBLPH,CC[NH+](CC)CCOC(=O)c1cccc(Br)c1,geom_drugs,True,batch6,-5.785878658294678,0.3014762997627258,0.3020010590553283,1.571318745613098,3.14774227142334,0.8821792006492615,1.0,1.0,0.9411764740943908,0.0,2.379217624664306,0.0,0.0386463403701782,3.077357769012451,0.0,0.0775838643312454,0.5530015826225281,0.0,0.0,5.0,27.0,3.0,2.0,0.0,0.1552365720272064,-5.785878658294678
KFLMEHICAIRPBS-UHFFFAOYSA-O,KFLMEHICAIRPBS,CCOc1ccccc1C[NH2+]Cc1ccc(F)cc1,geom_drugs,True,batch6,-5.141836166381836,0.3212783634662628,3.63120436668396,4.593832015991211,2.0401437282562256,0.8960573673248291,1.0,0.8973469734191895,0.5789473652839661,1.0,2.03311824798584,0.0,0.1172449216246604,3.966172933578491,0.4782473742961883,0.1357778906822204,1.0,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1898996233940124,-5.141836166381836
KFRUEQDRNCSEGM-UHFFFAOYSA-N,KFRUEQDRNCSEGM,CC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1,geom_drugs,True,batch6,-5.403538703918457,0.3105081617832184,2.080535650253296,3.4586429595947266,2.500178337097168,0.8166021704673767,1.0,0.8454599976539612,0.7222222089767456,1.0,2.0257201194763184,0.0,0.0,4.242589473724365,0.3854668140411377,0.0,0.2830666601657867,0.0,0.0,5.0,16.0,4.0,1.0,0.0,0.1251437067985534,-5.403538703918457
KFSFOFIXRZZDMD-UHFFFAOYSA-N,KFSFOFIXRZZDMD,CCN(CC)C(=O)NC(c1ccc(C)c(F)c1)C(Cl)(Cl)Cl,geom_drugs,True,batch6,-4.601581573486328,0.2258056402206421,4.193538665771484,5.100947380065918,1.777801752090454,1.0643727779388428,0.8961308598518372,0.8961308598518372,0.4761904776096344,0.0,2.271450996398926,0.0,0.0002529659541323,7.404716491699219,0.0,0.0420372858643531,0.2713504731655121,0.0,0.0,2.0,17.0,0.0,0.0,0.0,0.9617247581481934,-4.601581573486328
KFWRBTXCOVPVHM-UHFFFAOYSA-N,KFWRBTXCOVPVHM,S=C(NCc1ccccc1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch6,-6.240830898284912,0.2519995272159576,2.647747278213501,3.888349294662475,2.8068037033081055,1.117505431175232,1.0,1.0,0.6818181872367859,0.0,2.304927110671997,0.0,0.0032868171110749,6.422686576843262,0.1942039281129837,0.0881900340318679,0.6158371567726135,0.0,0.0,6.0,25.0,2.0,2.0,0.0,0.1879041790962219,-6.240830898284912
KFXNRGOZFJCVQR-UHFFFAOYSA-N,KFXNRGOZFJCVQR,Cc1ccc(C(=O)N2CC(=O)Nc3ccc(C)cc3C2c2ccccc2)cc1,geom_drugs,True,batch6,-4.741755962371826,0.2232467830181121,5.391769886016846,5.419567584991455,1.058374047279358,1.2404587268829346,0.9328991174697876,0.8454599976539612,0.3571428656578064,1.0,1.967170238494873,0.0,0.0,5.61251163482666,0.5841413140296936,0.0,0.7095407247543335,0.0,0.0,5.0,16.0,1.0,2.0,0.0,0.1979684978723526,-4.741755962371826
KFXVVVPGODJCSG-UHFFFAOYSA-O,KFXVVVPGODJCSG,Brc1cccc(C[NH2+]CCc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch6,-5.739052772521973,0.2603802978992462,2.0250444412231445,3.476564884185791,2.6078882217407227,0.9486451745033264,1.0,1.0,0.699999988079071,1.0,2.0503833293914795,0.0,0.0154558653011918,5.6275248527526855,0.0,0.134875863790512,0.5533923506736755,0.0,0.0,5.0,21.0,3.0,3.0,0.0,0.1605018824338913,-5.739052772521973
KGDHJMILEWALNR-KGLIPLIRSA-N,KGDHJMILEWALNR,O=C(NC1CCCCC1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2,geom_drugs,True,batch6,-5.187036514282227,0.2491893619298935,3.860098600387573,4.437022686004639,1.5258607864379885,1.0721720457077026,1.0,0.8017104268074036,0.4347825944423675,1.0,2.0510714054107666,0.0,0.0172863248735666,4.148416042327881,0.0,0.0432906225323677,0.6531516313552856,0.0,0.0,4.0,18.0,3.0,0.0,0.0,0.1320525854825973,-5.187036514282227
KGEVQWWPMKPQOK-UHFFFAOYSA-N,KGEVQWWPMKPQOK,C=C(C)CSc1nc(N)c2c(C)c(C)sc2n1,geom_drugs,True,batch6,-5.102088928222656,0.2941900193691253,3.422880172729492,3.989258050918579,1.6068941354751587,0.8424085974693298,1.0,0.7716982960700989,0.7058823704719543,1.0,1.7768079042434692,0.0,0.0,3.656090259552002,0.0,0.0,0.467262715101242,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1380616128444671,-5.102088928222656
KGFVHZKXNIFXQC-UHFFFAOYSA-N,KGFVHZKXNIFXQC,Cc1ccccc1C(=O)NC(=S)Nc1ncccn1,geom_drugs,True,batch6,-4.483135223388672,0.3039726614952087,0.9656039476394652,1.967245817184448,3.285606384277344,0.8427813649177551,1.0,0.86733478307724,0.7894737124443054,0.0,2.178582191467285,0.0,0.0,1.9700689315795896,0.2430578470230102,0.0,0.7807729840278625,0.0,0.0,2.0,15.0,4.0,2.0,0.0921333357691764,0.2083074897527694,-4.483135223388672
KGMWKMUJQBUXTD-UHFFFAOYSA-N,KGMWKMUJQBUXTD,CP(=O)(Nc1cccc(Br)c1)Oc1ccccc1,geom_drugs,True,batch6,-5.503248691558838,0.2861489355564117,1.337626814842224,2.6428134441375732,3.082061290740967,0.8699355125427246,1.0,1.0,0.8333333134651184,1.0,2.0233404636383057,0.0,0.0145301222801208,2.7631547451019287,0.0,0.0304802674800157,0.2112654894590377,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.2152619957923889,-5.503248691558838
KGWLQOXEMAYEJD-FFFFSGIJSA-N,KGWLQOXEMAYEJD,CC(O)[C@H]1CNC(=S)N1CCc1cccc(F)c1,geom_drugs,True,batch6,-7.311952114105225,0.2720588743686676,1.0596054792404177,2.326047897338867,3.234389305114746,0.8648889064788818,1.0,1.0,0.9444444179534912,2.0,1.838396072387695,0.0,0.0,5.216641902923584,0.0,0.0,0.1152048408985138,0.0,0.0,10.0,24.0,3.0,2.0,0.0,0.1868306845426559,-7.311952114105225
KHAUJNRNSHWWKX-UHFFFAOYSA-N,KHAUJNRNSHWWKX,CCOC(=O)c1cnc2ccc(C)cc2c1Sc1ccccc1,geom_drugs,True,batch6,-3.0882351398468018,0.2268625050783157,5.258298397064209,5.86583137512207,1.36944317817688,1.0460788011550903,0.9207531213760376,0.7457547783851624,0.4347825944423675,1.0,1.6932798624038696,0.0,0.0094933118671178,5.7461419105529785,0.2498759925365448,0.0960092172026634,0.6406293511390686,0.0,0.0,5.0,14.0,1.0,0.0,0.0,0.1368900686502456,-3.0882351398468018
KHBVCBKZENBHCZ-UHFFFAOYSA-N,KHBVCBKZENBHCZ,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1,geom_drugs,True,batch6,-5.113038539886475,0.2099119871854782,5.613898277282715,6.51251220703125,2.073939800262451,1.2204731702804563,0.8794939517974854,0.8235852122306824,0.3461538553237915,1.0,1.627530574798584,0.0,0.0,4.663626670837402,0.4763305187225342,0.0,0.9803699254989624,0.0,0.0,3.0,17.0,1.0,2.0,0.0,0.4450385868549347,-5.113038539886475
KHPKQFYUPIUARC-UHFFFAOYSA-N,KHPKQFYUPIUARC,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,geom_drugs,True,batch6,-4.749771595001221,0.2500168681144714,4.059240818023682,4.537322521209717,1.733770728111267,0.8918423056602478,0.91953706741333,0.8320979475975037,0.550000011920929,1.0,1.9886234998703003,0.0,0.0,3.634709119796753,0.5632985830307007,0.0,1.0,0.0,0.0,2.0,13.0,1.0,3.0,0.0,0.1597366780042648,-4.749771595001221
KHUUTHZSRXABAC-DTQAZKPQSA-N,KHUUTHZSRXABAC,CN(C)c1ccc(/C=C2\CCCN=C2c2cccnc2)cc1,geom_drugs,True,batch6,-6.378995418548584,0.2561419010162353,2.806201219558716,3.9036028385162354,2.379014730453491,1.0291613340377808,1.0,1.0,0.6363636255264282,0.0,2.376406669616699,0.0,0.0062303859740495,6.853867530822754,0.3367597758769989,0.1754098683595657,0.3993608951568603,0.0,0.0,7.0,27.0,1.0,1.0,0.0,0.1659693866968155,-6.378995418548584
KIAPWMKFHIKQOZ-UHFFFAOYSA-N,KIAPWMKFHIKQOZ,COC(=O)c1ccccc1NC(=O)c1ccc(F)cc1,geom_drugs,True,batch6,-5.0048136711120605,0.2567861676216125,4.109248638153076,5.1798601150512695,2.2436583042144775,0.844473123550415,0.8141247630119324,0.6707769632339478,0.5,0.0,2.120924234390259,0.0,0.0005822260282002,7.051283836364746,0.167127639055252,0.0474818609654903,0.2332501858472824,0.0,0.0,1.0,12.0,2.0,0.0,0.0,0.1624919921159744,-5.0048136711120605
KICAEEQPWKPHGH-UHFFFAOYSA-N,KICAEEQPWKPHGH,Cc1cccc(OCC(=O)NC2CCCC2)c1,geom_drugs,True,batch6,-5.3489089012146,0.2940748929977417,2.205514430999756,2.1713526248931885,2.7900044918060303,0.8263225555419922,1.0,0.9970521926879884,0.7647058963775635,2.0,1.9853110313415527,0.0,0.0,2.699726104736328,0.5961589217185974,0.0,0.6833474636077881,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.1655922532081604,-5.3489089012146
KIIFJDKQTHOFGN-VNSAABAKSA-N,KIIFJDKQTHOFGN,CC(=O)C1[C@H](N(C)C)CC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]21C,geom_drugs,True,batch6,-6.922518730163574,0.2209779620170593,3.3788771629333496,4.677933692932129,2.2757363319396973,1.333390712738037,1.0,1.0,0.5769230723381042,3.0,1.9075273275375368,0.0,0.002170386025682,6.907528400421143,0.0,0.1348946094512939,0.6846473217010498,0.0,0.0,11.0,32.0,1.0,1.0,0.0,0.2542899847030639,-6.922518730163574
KIPAFZNQLYQZBG-UHFFFAOYSA-N,KIPAFZNQLYQZBG,Cc1cc(C)nc(NC2=NC3CCCCC3N2)n1,geom_drugs,True,batch6,-4.399962425231934,0.3154391646385193,2.454664468765259,3.6004045009613037,2.881108522415161,0.8402867317199707,1.0,0.8495286703109741,0.6666666865348816,0.0,2.371615409851074,0.0,0.0222258530557155,2.873131275177002,0.0,0.0456550419330596,0.2081848829984665,0.0,0.0,10.0,17.0,4.0,0.0,0.0293333325535058,0.1366255134344101,-4.399962425231934
KIPKXEGRUKWTAI-UHFFFAOYSA-N,KIPKXEGRUKWTAI,Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1,geom_drugs,True,batch6,-4.385569095611572,0.2600411176681518,4.474091529846191,4.455056190490723,0.6444599628448486,0.9669104218482972,1.0,0.9970521926879884,0.523809552192688,0.0,2.2339494228363037,0.0,0.0,7.130598545074463,0.2716066241264343,0.0,0.5317279100418091,0.0,0.0,2.0,20.0,1.0,1.0,0.0149999996647238,0.2031217664480209,-4.385569095611572
KITLDELTDRCMKC-UHFFFAOYSA-N,KITLDELTDRCMKC,Cc1cc(C(=O)NCCc2ccc(Cl)cc2)no1,geom_drugs,True,batch6,-4.888696670532227,0.3143709599971771,2.572974920272827,3.216758728027344,1.8857064247131348,0.825863778591156,1.0,0.8454599976539612,0.7222222089767456,0.0,2.2642667293548584,0.0,0.0,3.39041519165039,0.0,0.0,0.591107964515686,0.0,0.0,4.0,16.0,4.0,2.0,0.0,0.1093926951289177,-4.888696670532227
KIVQWEADWULZRF-WAYWQWQTSA-N,KIVQWEADWULZRF,N#C/C(=C/Nc1cc(C(F)(F)F)ccc1Cl)C(N)=S,geom_drugs,True,batch6,-5.841352939605713,0.2930949628353119,3.367826461791992,4.21441650390625,2.433985948562622,0.8246307969093323,0.9211735129356384,0.833734393119812,0.6315789222717285,2.0,1.943111538887024,0.0,0.0391803160309791,3.126901388168335,0.0,0.0784653797745704,0.7074361443519592,0.0,0.0,3.0,13.0,1.0,0.0,0.0102222226560115,0.1947259455919265,-5.841352939605713
KIXQVLIQGFGRMN-UHFFFAOYSA-N,KIXQVLIQGFGRMN,Cc1ccc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1C,geom_drugs,True,batch6,-5.235928535461426,0.2569964230060577,3.611945867538452,3.4045562744140625,0.6737854480743408,0.9330752491950988,1.0,0.9711086750030518,0.6000000238418579,1.0,2.012742042541504,0.0,0.0,4.323105812072754,0.3685051202774048,0.0,0.3354524075984955,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1645313203334808,-5.235928535461426
KJBMPHXBVQMFMS-UHFFFAOYSA-N,KJBMPHXBVQMFMS,O=C1CN(S(=O)(=O)c2ccc(F)cc2)c2ccccc2N1,geom_drugs,True,batch6,-4.483485698699951,0.2347024232149124,4.285999298095703,5.431830883026123,2.0496866703033447,0.8786810040473938,0.7963918447494507,0.5970152020454407,0.4761904776096344,0.0,2.473860740661621,0.0,0.0,4.547540664672852,0.3483414947986603,0.0,0.8615793585777283,0.0,0.0,1.0,11.0,2.0,0.0,0.0432000011205673,0.2282747626304626,-4.483485698699951
KJSRGXBMCZAIHI-AWNIVKPZSA-N,KJSRGXBMCZAIHI,Cc1ccc(/C=N/NC(=O)c2csc(C)c2)o1,geom_drugs,True,batch6,-4.645436763763428,0.300551027059555,4.087366104125977,4.424842357635498,0.9086956977844238,0.776888906955719,0.8030747771263123,0.598231315612793,0.529411792755127,0.0,2.249645471572876,0.0,0.0,5.89560079574585,0.294097751379013,0.0,0.5814160108566284,0.0,0.0,1.0,12.0,3.0,1.0,0.0,0.133175641298294,-4.645436763763428
KJWKHWCFJXWMSF-UHFFFAOYSA-N,KJWKHWCFJXWMSF,CNC(=O)COC(=O)c1cc(SC)ccc1Cl,geom_drugs,True,batch6,-5.89785099029541,0.3300340175628662,0.9355276226997375,1.2102839946746826,2.749854803085327,0.8144516348838806,1.0,0.8811323046684265,0.8823529481887817,0.0,2.270332098007202,0.0,0.017907390370965,2.1554458141326904,0.0,0.047046385705471,0.8219561576843262,0.0,0.0,2.0,15.0,4.0,1.0,0.0,0.1203644350171089,-5.89785099029541
KJYYVKYSBVQXBM-OVCLIPMQSA-N,KJYYVKYSBVQXBM,C/C(=N\NC(N)=S)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-7.281984806060791,0.2869674861431122,2.224651575088501,1.7615762948989868,2.79591965675354,0.8553404808044434,1.0,1.0,0.7647058963775635,1.0,1.8708009719848633,0.0,0.0,4.485806465148926,0.7495712041854858,0.0,0.5704863667488098,0.0,0.0,9.0,30.0,1.0,1.0,0.0,0.1350712776184082,-7.281984806060791
KKDCZJUCXDSDBY-MKMNVTDBSA-N,KKDCZJUCXDSDBY,C/C(=N\NC(=O)c1ccco1)c1cc(Cl)sc1Cl,geom_drugs,True,batch6,-4.834894180297852,0.3226256966590881,2.124310255050659,3.158602476119995,1.9460445642471311,0.827526867389679,1.0,0.9192217588424684,0.7777777910232544,0.0,2.4759929180145264,0.0,0.0207207426428794,2.6046297550201416,0.0,0.0452815145254135,0.6827695369720459,0.0,0.0,1.0,17.0,4.0,1.0,0.0,0.1581593751907348,-4.834894180297852
KKEWIDFBUJMVKG-UHFFFAOYSA-N,KKEWIDFBUJMVKG,CC(C)(C)NC(=O)CSc1ccc(C(C)(C)C)cc1,geom_drugs,True,batch6,-5.591962814331055,0.2439459711313247,1.1789135932922363,1.8771462440490725,3.2887752056121826,1.020301103591919,1.0,1.0,0.6842105388641357,1.0,1.9172407388687136,0.0,0.0,3.550849676132202,0.5372875332832336,0.0,0.7481802105903625,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.1248105764389038,-5.591962814331055
KKGAYVJTSWRPMS-UHFFFAOYSA-N,KKGAYVJTSWRPMS,CC(C)Cc1ccc(S(=O)(=O)N2CCCC2)cc1,geom_drugs,True,batch6,-5.682821750640869,0.2733870148658752,1.7135217189788818,1.3760823011398315,2.63043475151062,0.9107670187950134,1.0,1.0,0.7777777910232544,0.0,2.2842233180999756,0.0,0.0,2.706310987472534,0.0,0.0,0.746358335018158,0.0,0.0,7.0,22.0,3.0,0.0,0.0,0.1798766255378723,-5.682821750640869
KKPSSYKVGIGRGH-UHFFFAOYSA-N,KKPSSYKVGIGRGH,O=C1CCCC2=C1C(O)(C(F)(F)F)C(=O)N2Cc1ccccc1,geom_drugs,True,batch6,-5.405850887298584,0.2442824989557266,4.118009090423584,3.061442613601685,1.440321922302246,0.9551827907562256,0.962864339351654,0.8454599976539612,0.47826087474823,1.0,1.7219191789627075,0.0,0.0032136875670403,5.425936222076416,0.6997408270835876,0.0110908122733235,0.4025787711143493,1.0,0.6219077706336975,5.0,16.0,2.0,2.0,0.0,0.231038823723793,-5.405850887298584
KMBGWGWUZNJAPT-UHFFFAOYSA-N,KMBGWGWUZNJAPT,CC1CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cccnc1,geom_drugs,True,batch6,-6.770847797393799,0.2261400371789932,4.111388206481934,4.425759315490723,1.3861054182052612,1.0653764009475708,0.9780600070953368,0.7935730814933777,0.4799999892711639,2.0,1.808643579483032,0.0,0.0,5.038030624389648,0.5748774409294128,0.0,1.0,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.3973402380943298,-6.770847797393799
KMEMKOXZIFAJDR-UHFFFAOYSA-N,KMEMKOXZIFAJDR,CCN1CCN(C2CCN(C(C)=O)CC2)CC1,geom_drugs,True,batch6,-6.329428195953369,0.3233201503753662,2.4608030319213867,1.6954652070999146,1.9683873653411863,0.8893476724624634,1.0,1.0,0.7647058963775635,0.0,2.383237361907959,0.0,0.0937797427177429,2.2351458072662354,0.942327082157135,0.1183545514941215,1.0,1.0,0.8156595230102539,11.0,26.0,3.0,2.0,0.0,0.1682785153388977,-6.329428195953369
KMIJLEHYHRPGGS-UHFFFAOYSA-N,KMIJLEHYHRPGGS,Cc1cc(C(=O)N2CCCC(Nc3ccccc3)C2)c2ccc(F)cc2n1,geom_drugs,True,batch6,-5.0816144943237305,0.2400783598423004,5.211547374725342,3.715387344360352,-1.2493458986282349,1.1941505670547483,1.0,0.9970521926879884,0.4074074029922485,1.0,2.042719602584839,0.0,0.0,5.848167896270752,0.8282301425933838,0.0,0.4095374345779419,1.0,0.9296099543571472,9.0,20.0,1.0,2.0,0.0,0.1668317019939422,-5.0816144943237305
KMOAFMKDTIOQOH-UHFFFAOYSA-N,KMOAFMKDTIOQOH,O=c1[nH][nH]cc1C=NCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch6,-6.063854217529297,0.3264665901660919,2.4774372577667236,3.1247477531433105,1.7289687395095823,0.7833118438720703,1.0,0.9670400023460388,0.7894737124443054,2.0,1.9267634153366089,0.0,0.0037436301354318,5.307619094848633,0.628034234046936,0.0113653605803847,0.777899444103241,1.0,0.5116007924079895,7.0,17.0,4.0,1.0,0.0168333332985639,0.1279192566871643,-6.063854217529297
KMPWYEUPVWOPIM-KODHJQJWSA-N,KMPWYEUPVWOPIM,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,geom_drugs,True,batch6,-6.106835842132568,0.303263783454895,3.2088022232055664,3.564331293106079,1.315278172492981,1.021390676498413,1.0,1.0,0.6818181872367859,1.0,1.8351069688796997,0.0,0.1319942474365234,2.5768415927886963,0.7164255976676941,0.1454510986804962,1.0,0.0,0.0,7.0,28.0,2.0,2.0,0.0,0.1307723522186279,-6.106835842132568
KMPWYEUPVWOPIM-YNRGSOABSA-N,KMPWYEUPVWOPIM,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccccc12,geom_drugs,True,batch6,-7.170514106750488,0.2927276194095611,2.848520278930664,3.997925281524658,2.121636152267456,1.0207024812698364,1.0,1.0,0.6818181872367859,1.0,1.6482748985290527,0.0,0.1084692180156707,2.278573513031006,0.4443359076976776,0.1341184228658676,0.5276304483413696,1.0,0.351007342338562,9.0,29.0,2.0,2.0,0.0,0.3272522389888763,-7.170514106750488
KMPWYEUPVWOPIM-YXUGBTPSSA-N,KMPWYEUPVWOPIM,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc12,geom_drugs,True,batch6,-5.5810770988464355,0.246439442038536,2.7226593494415283,3.697688341140747,1.9373499155044556,1.0220788717269895,1.0,1.0,0.6818181872367859,1.0,1.976787567138672,0.0,0.0058280462399125,6.344173431396484,0.0,0.1380043774843216,0.6226529479026794,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.3777990341186523,-5.5810770988464355
KMTNEQUFQXKRIF-UHFFFAOYSA-N,KMTNEQUFQXKRIF,Cc1c(C2Nc3ccccc3C(=O)N2O)cnn1C,geom_drugs,True,batch6,-6.192605018615723,0.3004293441772461,3.837164878845215,4.496911525726318,1.7768690586090088,0.8203871250152588,0.9698625802993774,0.7238799929618835,0.5789473652839661,1.0,1.7932682037353516,0.0,0.0,6.529658794403076,0.0824327915906906,0.0,0.743633508682251,0.0,0.0,6.0,15.0,4.0,1.0,0.1154444441199302,0.1660304516553878,-6.192605018615723
KMVUSIMRULJODH-UHFFFAOYSA-N,KMVUSIMRULJODH,COc1ccccc1NC(=O)Nc1ccncc1,geom_drugs,True,batch6,-5.541726112365723,0.3429376184940338,1.6674511432647705,3.273869752883911,2.544506788253784,0.784602165222168,1.0,0.94516521692276,0.7777777910232544,1.0,2.0784852504730225,0.0,0.0203340593725442,3.644829034805298,0.0,0.0427304878830909,0.5525510907173157,0.0,0.0,8.0,18.0,4.0,3.0,0.0433333329856395,0.1476541310548782,-5.541726112365723
KMYMEJWHTJDINQ-QPJJXVBHSA-N,KMYMEJWHTJDINQ,O=C1NC(=S)NC(=O)C1C/C=C/c1ccccc1,geom_drugs,True,batch6,-5.7445969581604,0.3146760165691376,2.021162748336792,2.007596015930176,2.347450017929077,0.8105520009994507,1.0,0.6938678622245789,0.7222222089767456,1.0,2.097318410873413,0.0,0.0,2.3670430183410645,0.0,0.0,0.3603073954582214,0.0,0.0,5.0,12.0,4.0,1.0,0.0,0.184711754322052,-5.7445969581604
KNBLJJODYPYIBK-FRKPEAEDSA-N,KNBLJJODYPYIBK,O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)C1CC1,geom_drugs,True,batch6,-4.635312080383301,0.3143709599971771,2.8643958568573,2.4231066703796387,2.6733148097991943,0.825863778591156,1.0,0.7716982960700989,0.6666666865348816,0.0,2.4391205310821533,0.0,0.0,2.9011645317077637,0.0,0.0,0.5657296776771545,0.0,0.0,0.0,15.0,4.0,1.0,0.0,0.1273345649242401,-4.635312080383301
KNHDMPKNOKJANK-UHFFFAOYSA-N,KNHDMPKNOKJANK,CC12CN3CC(C)(CN(C1)C3c1ccc3ccccc3c1O)C2=O,geom_drugs,True,batch6,-7.568899154663086,0.2895780503749847,2.474163770675659,3.788846492767334,2.2477965354919434,1.0634838342666626,1.0,1.0,0.6666666865348816,1.0,1.8522447347640991,0.0,0.1064183935523033,2.7562084197998047,0.7692095637321472,0.1117893308401107,1.0,0.0,0.0,9.0,23.0,3.0,2.0,0.0,0.1687870174646377,-7.568899154663086
KNILZOOKFPUAHW-UHFFFAOYSA-N,KNILZOOKFPUAHW,O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1,geom_drugs,True,batch6,-4.284401893615723,0.2638770639896393,3.3445918560028076,3.6941983699798584,1.381549835205078,0.907670259475708,0.9578930139541626,0.6971408128738403,0.6000000238418579,0.0,2.189689874649048,0.0,0.0,3.671837329864502,0.3259836435317993,0.0,0.4295965731143951,0.0,0.0,2.0,11.0,4.0,2.0,0.0,0.1478337049484253,-4.284401893615723
KNMZAGSTAKJDDL-UHFFFAOYSA-N,KNMZAGSTAKJDDL,CCn1nccc1C(=O)Nc1ccc(C)c(C)c1,geom_drugs,True,batch6,-5.544153213500977,0.3048115968704223,2.8223114013671875,3.883279800415039,2.7056946754455566,0.8413476943969727,1.0,0.8973469734191895,0.6111111044883728,0.0,2.1902806758880615,0.0,0.0,4.3822832107543945,0.3315241932868957,0.0,0.50984126329422,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1558185964822769,-5.544153213500977
KNNQASDDZDBVBE-UHFFFAOYSA-N,KNNQASDDZDBVBE,CC(=O)NCCC(=O)NCc1ccc(F)cc1,geom_drugs,True,batch6,-5.644413471221924,0.3325984477996826,0.5784555673599243,2.2326371669769287,2.895080089569092,0.7861505150794983,1.0,1.0,0.8235294222831726,1.0,1.8508065938949585,0.0,0.0,3.3604156970977783,0.0,0.0,0.6005420684814453,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.2695737779140472,-5.644413471221924
KNZYHFLKSJRQOB-UHFFFAOYSA-N,KNZYHFLKSJRQOB,S=C1NCN(Cc2ccco2)CN1Cc1ccco1,geom_drugs,True,batch6,-5.751553058624268,0.3376005887985229,2.690667152404785,3.527541160583496,2.2777011394500732,0.865347683429718,1.0,0.7976417541503906,0.6842105388641357,0.0,2.129611015319824,0.0,0.1017077341675758,4.341862201690674,0.4452003240585327,0.1409021466970443,1.0,0.0,0.0,5.0,16.0,4.0,2.0,0.0,0.18902388215065,-5.751553058624268
KOBUAWHIPXCZAD-UHFFFAOYSA-N,KOBUAWHIPXCZAD,CCc1ccccc1NC(=S)NCc1cccn1C,geom_drugs,True,batch6,-5.777467727661133,0.2672212421894073,2.021355628967285,3.5071849822998047,2.6535227298736572,0.9321863651275636,1.0,0.9711086750030518,0.7368420958518982,0.0,2.3737733364105225,0.0,0.0,2.9741344451904297,0.0,0.0,0.596123218536377,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.1787660866975784,-5.777467727661133
KODVHYZEPNZANJ-UHFFFAOYSA-O,KODVHYZEPNZANJ,COc1ccc(C(=O)C[NH2+]C2=NCCC2)cc1,geom_drugs,True,batch6,-6.070809364318848,0.3923941850662231,0.2683003842830658,1.4896992444992063,3.241312265396118,0.8013190031051636,1.0,1.0,0.9411764740943908,1.0,2.045044183731079,0.0,0.1580738723278045,2.663262128829956,0.7029011249542236,0.1698786467313766,1.0,0.0,0.0,7.0,20.0,4.0,1.0,0.0,0.2248662263154983,-6.070809364318848
KOICPRXXJBUEBL-UHFFFAOYSA-O,KOICPRXXJBUEBL,CCC[NH+]1CC(C)C(OC(C)=O)(c2ccccc2)CC1C,geom_drugs,True,batch6,-4.114716529846191,0.2376610934734344,4.9011549949646,5.028158664703369,0.9481059312820436,1.077562689781189,0.927312195301056,0.8714034557342529,0.4761904776096344,0.0,2.1950879096984863,0.0,0.0101649239659309,5.916631698608398,0.3147739768028259,0.0643260776996612,0.4929225444793701,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1621922701597213,-4.114716529846191
KOVQZWBAIRLDGQ-UHFFFAOYSA-N,KOVQZWBAIRLDGQ,O=C(CSc1ccc(Br)cc1)NCC1CCCO1,geom_drugs,True,batch6,-5.604223251342773,0.2744421362876892,1.0036436319351196,2.6113641262054443,2.9978067874908447,0.9075555801391602,1.0,0.94516521692276,0.7777777910232544,0.0,2.156419038772583,0.0,0.0,3.2485191822052,0.0,0.0,0.6961944699287415,0.0,0.0,3.0,18.0,3.0,1.0,0.0,0.1785401999950409,-5.604223251342773
KPEHERGHCIGZNK-UHFFFAOYSA-N,KPEHERGHCIGZNK,CC(C)(C)c1csc(NC(=O)c2cccnc2)n1,geom_drugs,True,batch6,-4.649168014526367,0.2731800675392151,2.960659980773926,3.921804428100586,2.448234796524048,0.8469677567481995,0.8864452242851257,0.6201061010360718,0.6111111044883728,0.0,2.2707724571228027,0.0,0.0,2.601099967956543,0.0,0.0,0.4572742283344269,0.0,0.0,7.0,11.0,4.0,0.0,0.0,0.132154494524002,-4.649168014526367
KPRLTERGDLTKOL-UHFFFAOYSA-N,KPRLTERGDLTKOL,COc1cccc(NC(=O)N2CCCc3ccccc32)c1,geom_drugs,True,batch6,-5.348944664001465,0.2784441113471985,3.29611873626709,4.350453853607178,2.931252956390381,0.942279577255249,1.0,0.9970521926879884,0.6190476417541504,0.0,2.1141602993011475,0.0,0.030312405899167,3.96959924697876,0.3643838465213775,0.0351501107215881,0.7575480937957764,0.0,0.0,7.0,18.0,3.0,0.0,0.0,0.223216027021408,-5.348944664001465
KPUQHBBFRNSREV-UHFFFAOYSA-N,KPUQHBBFRNSREV,O=C(Nc1ccc(C#Cc2ccccc2)cc1)C1CC1,geom_drugs,True,batch6,-4.746934413909912,0.2668967247009277,1.234530687332153,2.045020341873169,3.168067216873169,0.9004731178283691,1.0,0.8932783007621765,0.6000000238418579,1.0,1.897034764289856,0.0,0.0,3.127252101898194,0.6188204884529114,0.0,0.7349691987037659,1.0,0.3492113351821899,6.0,16.0,2.0,1.0,0.0,0.1353453695774078,-4.746934413909912
KPXIBWGPZSPABK-UHFFFAOYSA-N,KPXIBWGPZSPABK,CC(C)c1ccc2c(c1O)CCC1C3=C(CCC21C)C(=O)OC3,geom_drugs,True,batch6,-5.887777805328369,0.2514123022556305,3.794729471206665,5.012551784515381,2.3408308029174805,1.073691725730896,1.0,1.0,0.52173912525177,0.0,2.1569998264312744,0.0,0.00010249279876,8.156089782714844,0.0,0.0475958064198493,0.8388528227806091,1.0,0.4980067908763885,6.0,23.0,1.0,1.0,0.0,0.1892624199390411,-5.887777805328369
KPXKZXWDRQMAJJ-UHFFFAOYSA-O,KPXKZXWDRQMAJJ,O=C(Nc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch6,-5.859226703643799,0.281871497631073,2.244697332382202,1.215158224105835,2.1074628829956055,1.0294480323791504,1.0,1.0,0.6818181872367859,0.0,2.309149980545044,0.0,0.0634477511048317,2.1719300746917725,0.59907466173172,0.0826362669467926,1.0,0.0,0.0,10.0,24.0,4.0,3.0,0.0,0.1802941709756851,-5.859226703643799
KQBMETCMIIYQPE-UHFFFAOYSA-N,KQBMETCMIIYQPE,O=C(Nc1cccc(F)c1)NC1CCCCCCC1,geom_drugs,True,batch6,-6.227127552032471,0.2667648196220398,3.625169515609741,4.625530242919922,3.066042900085449,0.9128888845443726,1.0,1.0,0.5789473652839661,1.0,1.901425838470459,0.0,0.0090122874826192,5.053155899047852,0.128370314836502,0.0425331182777881,0.7232742309570312,0.0,0.0,10.0,24.0,2.0,0.0,0.0,0.1484236121177673,-6.227127552032471
KQJBHHRFDUYORI-UHFFFAOYSA-N,KQJBHHRFDUYORI,CC(NC(=O)C1CCC1)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,-5.721398830413818,0.3118245303630829,2.7944512367248535,4.126309871673584,2.116940498352051,0.8298494815826416,1.0,0.94516521692276,0.7777777910232544,0.0,2.2970588207244873,0.0,0.0,2.2989096641540527,0.5465789437294006,0.0,0.8197098970413208,0.0,0.0,2.0,18.0,4.0,2.0,0.0,0.19764344394207,-5.721398830413818
KQJJNZGVYUVWHJ-UHFFFAOYSA-O,KQJJNZGVYUVWHJ,CCN1CCN(C(=S)[NH2+]CCc2ccccc2)CC1,geom_drugs,True,batch6,-5.985526084899902,0.2782086730003357,0.9604554176330566,1.6620539426803589,3.325401782989502,0.9855483770370485,1.0,1.0,0.7894737124443054,0.0,2.2936477661132812,0.0,0.0463470742106437,5.2183613777160645,0.5771223306655884,0.1283298283815384,0.2643715739250183,0.0,0.0,6.0,25.0,2.0,3.0,0.0,0.1496025919914245,-5.985526084899902
KQJPDGXFYVTKFU-UHFFFAOYSA-N,KQJPDGXFYVTKFU,C=C(C)C(=O)OCC(=O)NCc1ccccc1,geom_drugs,True,batch6,-2.554425001144409,0.3586675524711609,1.509754657745361,1.5715481042861938,2.840388298034668,0.7925734519958496,1.0,0.9711086750030518,0.8235294222831726,0.0,2.1237361431121826,0.0,0.0465371757745742,3.0824339389801025,0.5291777849197388,0.04669826105237,0.5247383713722229,0.0,0.0,5.0,19.0,4.0,2.0,0.0,0.1375671774148941,-2.554425001144409
KQNZDYYTLMIZCT-KQPMLPITSA-N,KQNZDYYTLMIZCT,C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1,geom_drugs,True,batch6,-7.587698459625244,0.2546347379684448,2.001143217086792,1.7832591533660889,2.57680606842041,0.9893046617507936,1.0,1.0,0.75,1.0,1.6686418056488037,0.0,0.0172060877084732,2.3630316257476807,0.0403423309326171,0.0409986637532711,1.0,0.0,0.0,9.0,30.0,2.0,2.0,0.0563333332538604,0.4649008512496948,-7.587698459625244
KRBLETPIBLNLFM-DTQAZKPQSA-N,KRBLETPIBLNLFM,C=C(C)C1CC=C(C)/C(=N/NC(=O)c2cccs2)C1,geom_drugs,True,batch6,-4.810638904571533,0.2591933310031891,4.375314712524414,4.482874870300293,1.5983402729034424,0.9247598648071288,1.0,1.0,0.5789473652839661,1.0,2.0006415843963623,0.0,0.0,6.585236072540283,0.3559456765651703,0.0,0.303446501493454,0.0,0.0,6.0,22.0,1.0,0.0,0.0,0.1662612706422805,-4.810638904571533
KRFFJZRJIICYEP-UHFFFAOYSA-N,KRFFJZRJIICYEP,CCc1ccc(-c2cn(C3CCCCC3)c(=S)[nH]2)cc1,geom_drugs,True,batch6,-6.122871398925781,0.2463886737823486,2.957249164581299,3.860856294631958,1.8162611722946167,0.9936630725860596,1.0,0.9970521926879884,0.6000000238418579,1.0,2.0377821922302246,0.0,0.0,6.063170909881592,0.0751745849847793,0.0,0.7536959052085876,0.0,0.0,6.0,20.0,2.0,0.0,0.0,0.1157777160406112,-6.122871398925781
KRLUWONPOFVGMP-UHFFFAOYSA-N,KRLUWONPOFVGMP,CCNC(=O)c1ccccc1CCc1ccccc1,geom_drugs,True,batch6,-5.118170261383057,0.2637222707271576,3.7489805221557617,3.467989206314087,0.734782874584198,0.9097347855567932,1.0,1.0,0.5789473652839661,1.0,1.9468642473220823,0.0,0.0,5.542230129241943,0.5580862760543823,0.0,0.6876736879348755,1.0,0.7190673351287842,10.0,21.0,0.0,1.0,0.0,0.1840571463108062,-5.118170261383057
KRNHCKIPCBIEBV-UHFFFAOYSA-N,KRNHCKIPCBIEBV,CCCC(C(=O)Nc1nccs1)c1ccccc1,geom_drugs,True,batch6,-4.648970127105713,0.2930318415164947,3.0355119705200195,4.276081085205078,2.2050492763519287,0.8629390597343445,1.0,0.7198113203048706,0.6666666865348816,0.0,2.213972806930542,0.0,0.0,3.858741044998169,0.2776767015457153,0.0,0.3306393921375274,0.0,0.0,0.0,13.0,3.0,1.0,0.0,0.1350555270910263,-4.648970127105713
KRSHFYCMQPNQHM-UHFFFAOYSA-N,KRSHFYCMQPNQHM,Cc1ccc2[nH]cc(C(=O)CN3CCN(C)CC3)c2c1,geom_drugs,True,batch6,-6.343466758728027,0.3065117597579956,0.8048968315124512,1.9883133172988892,3.181839942932129,0.9442006945610046,1.0,1.0,0.75,1.0,1.7003052234649658,0.0,0.1158573105931282,4.061750888824463,0.6178111433982849,0.1394928097724914,0.3596601784229278,0.0,0.0,8.0,22.0,4.0,2.0,0.0,0.1402878165245056,-6.343466758728027
KRSRVBMZFJQBKU-UHFFFAOYSA-N,KRSRVBMZFJQBKU,COC(=O)CC1SC(=O)NC1=Nc1ccccc1,geom_drugs,True,batch6,-5.094289779663086,0.3059514462947845,3.3118603229522705,2.6775600910186768,1.8903121948242188,0.8054193258285522,0.8508930802345276,0.6460495591163635,0.5555555820465088,0.0,2.1081204414367676,0.0,0.0331639535725116,4.5203728675842285,0.6277093291282654,0.0512804649770259,0.7874582409858704,0.0,0.0,7.0,12.0,3.0,2.0,0.0776000022888183,0.1460449993610382,-5.094289779663086
KSNHAYPXAFVAKO-UHFFFAOYSA-N,KSNHAYPXAFVAKO,Cc1cc2ccccc2nc1SCC(=O)NC1CCCC1,geom_drugs,True,batch6,-5.642489910125732,0.2555123269557953,0.8497143387794495,1.3173613548278809,3.3919568061828613,1.0020071268081665,1.0,1.0,0.7142857313156128,0.0,2.121926784515381,0.0,0.0,2.5077857971191406,0.6315959692001343,0.0,0.9596424102783204,1.0,0.3782002031803131,10.0,19.0,3.0,1.0,0.0,0.1345446109771728,-5.642489910125732
KSUSJKBOMCJPCS-UHFFFAOYSA-N,KSUSJKBOMCJPCS,Cc1cnc(C(=O)Nc2ccc3c(c2)CCC3)cn1,geom_drugs,True,batch6,-5.163913249969482,0.3056244552135467,2.8255555629730225,3.1282129287719727,1.47040057182312,0.8399713039398193,1.0,1.0,0.6842105388641357,0.0,2.3042407035827637,0.0,0.0,4.342236042022705,0.3584522306919098,0.0,0.2705402970314026,0.0,0.0,8.0,20.0,2.0,1.0,0.0,0.1727558374404907,-5.163913249969482
KSYXTHPSLVVZBD-UHFFFAOYSA-O,KSYXTHPSLVVZBD,CNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch6,-6.417474746704102,0.2816081941127777,2.4731624126434326,3.1596693992614746,1.8932154178619385,0.9561863541603088,1.0,1.0,0.699999988079071,0.0,2.1953794956207275,0.0,0.0437304861843586,4.6083831787109375,0.0,0.1436067223548889,1.0,0.0,0.0,6.0,23.0,3.0,4.0,0.0,0.1947458982467651,-6.417474746704102
KTABDGJWRGYSDS-UHFFFAOYSA-N,KTABDGJWRGYSDS,Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2Cl)n1,geom_drugs,True,batch6,-5.6979169845581055,0.2920162975788116,0.633324146270752,1.3140217065811155,3.0452308654785156,0.8649749159812927,1.0,1.0,0.8421052694320679,0.0,2.3635945320129395,0.0,0.0,1.3180084228515625,0.6614514589309692,0.0,1.0,0.0,0.0,4.0,16.0,4.0,0.0,0.0,0.1334681212902069,-5.6979169845581055
KTEGTCFCQFXIMZ-GDNBJRDFSA-N,KTEGTCFCQFXIMZ,O=S(=O)(N/N=C\c1cccc(F)c1)c1ccccc1,geom_drugs,True,batch6,-5.610555171966553,0.3106001317501068,1.2233213186264038,1.118548035621643,2.737412691116333,0.8317992687225342,1.0,0.9670400023460388,0.8421052694320679,0.0,2.168576240539551,0.0,0.0,2.026198387145996,0.1860101819038391,0.0,0.5876389145851135,0.0,0.0,6.0,17.0,4.0,0.0,0.0,0.160580888390541,-5.610555171966553
KTERCUZPTVNXKG-ZJOUEHCJSA-N,KTERCUZPTVNXKG,O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(C(F)(F)F)c3)N3CCC[C@@]123,geom_drugs,True,batch6,-5.752851486206055,0.2579874694347381,2.993954658508301,2.0995333194732666,1.7693697214126587,1.2469677925109863,1.0,1.0,0.6206896305084229,1.0,2.027883768081665,0.0,0.0399316139519214,4.534054756164551,0.7350520491600037,0.0623082406818866,0.6184120178222656,0.0,0.0,7.0,28.0,4.0,2.0,0.0,0.1927500963211059,-5.752851486206055
KTGYYSZJKYLPNK-UHFFFAOYSA-N,KTGYYSZJKYLPNK,NNC(=S)NC1CCCCCCCCCCC1,geom_drugs,True,batch6,-4.644059181213379,0.2302530854940414,4.433797836303711,5.162650108337402,1.8960943222045896,0.9575914144515992,0.874346137046814,0.4985260963439941,0.529411792755127,0.0,2.325678586959839,0.0,0.0,2.9921138286590576,0.5838801860809326,0.0,1.0,0.0,0.0,1.0,10.0,3.0,2.0,0.0,0.113148495554924,-4.644059181213379
KTGZZZLHYVIXJE-UHFFFAOYSA-N,KTGZZZLHYVIXJE,O=C(Cc1cccs1)Nc1nnc(C2CC2)s1,geom_drugs,True,batch6,-4.57840633392334,0.3380705714225769,0.5267784595489502,1.444775938987732,2.9552199840545654,0.7921146750450134,1.0,0.8413913249969482,0.9411764740943908,0.0,2.375702381134033,0.0,0.0,1.785606861114502,0.4244236350059509,0.0,0.7183273434638977,0.0,0.0,2.0,14.0,4.0,1.0,0.0,0.1290801018476486,-4.57840633392334
KTLBDBUVOUICSC-UHFFFAOYSA-N,KTLBDBUVOUICSC,CC1(C)CC2(CC(c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1,geom_drugs,True,batch6,-4.679038047790527,0.233392059803009,5.245360374450684,4.894477367401123,0.1499601155519485,1.1725304126739502,0.93301922082901,0.8454599976539612,0.4000000059604645,0.0,2.2342567443847656,0.0,0.0,8.619104385375977,0.3291437327861786,0.0,0.4791094064712524,0.0,0.0,3.0,16.0,0.0,2.0,0.0,0.1983449757099151,-4.679038047790527
KTTAQVUVZWEFEQ-UHFFFAOYSA-N,KTTAQVUVZWEFEQ,Cc1cc(=O)oc2c(CN3CCCCC3)c(O)c(Cl)cc12,geom_drugs,True,batch6,-4.632552623748779,0.2511552572250366,4.138588905334473,4.332030773162842,1.4462509155273438,0.9707527160644532,0.9053905010223388,0.7935730814933777,0.523809552192688,0.0,2.1509850025177,0.0,0.0341765545308589,4.098321914672852,0.0,0.0836325287818908,0.3432191908359527,0.0,0.0,4.0,12.0,2.0,2.0,0.0,0.1499441564083099,-4.632552623748779
KTWFBTLUINXTPR-VGOFMYFVSA-N,KTWFBTLUINXTPR,Cc1cc(C(=O)N/N=C/c2cccnc2)cs1,geom_drugs,True,batch6,-5.012841701507568,0.3022450804710388,4.010898590087891,4.757580280303955,2.6969194412231445,0.7683154344558716,0.7827182412147522,0.5722878575325012,0.529411792755127,0.0,2.1909453868865967,0.0,0.0,6.085474967956543,0.2028400748968124,0.0,0.7571749091148376,0.0,0.0,2.0,11.0,3.0,0.0,0.0,0.1677059084177017,-5.012841701507568
KUIDKYKLCWSCLF-UHFFFAOYSA-O,KUIDKYKLCWSCLF,C1=CCC(CN2CC[NH+](C3CCCCCC3)CC2)CC1,geom_drugs,True,batch6,-5.175928592681885,0.311909556388855,3.4992923736572266,3.1213600635528564,1.882018804550171,1.0828100442886353,1.0,1.0,0.6499999761581421,0.0,2.27787446975708,0.0,0.1350757628679275,3.2202682495117188,0.785603940486908,0.135089635848999,0.5053681135177612,1.0,0.9500797390937804,11.0,27.0,2.0,2.0,0.0,0.0664297342300415,-5.175928592681885
KUUFIEGMAAAYHB-UHFFFAOYSA-N,KUUFIEGMAAAYHB,O=C(CC1CCCCC1)NCc1ccc(F)cc1,geom_drugs,True,batch6,-5.331768035888672,0.2884905636310577,1.0748188495635986,2.555306196212769,2.878631591796875,0.8723154067993164,1.0,1.0,0.8888888955116272,0.0,2.381371021270752,0.0,0.0,3.0116324424743652,0.0,0.0,0.6518589854240417,0.0,0.0,8.0,28.0,2.0,1.0,0.0,0.1488305479288101,-5.331768035888672
KVBAQYHCSLBGOU-UHFFFAOYSA-N,KVBAQYHCSLBGOU,CCC1CCCCN1Cc1ccc(OC)c(C)c1C,geom_drugs,True,batch6,-6.262454986572266,0.279627650976181,1.2137093544006348,2.8407206535339355,2.7179932594299316,0.993433713912964,1.0,1.0,0.8421052694320679,0.0,2.2906248569488525,0.0,0.0515850856900215,4.14931058883667,0.0,0.1292408108711242,1.0,0.0,0.0,11.0,29.0,2.0,1.0,0.0,0.1335025131702423,-6.262454986572266
KVKUHZAPJTVUSR-UHFFFAOYSA-N,KVKUHZAPJTVUSR,O=C(NNc1cc(Cl)cc(Cl)c1)c1c(F)cccc1Cl,geom_drugs,True,batch6,-6.629360198974609,0.2697422504425049,2.3195009231567383,3.3978211879730225,2.0499556064605713,0.892845869064331,1.0,0.905859649181366,0.699999988079071,1.0,1.9603451490402224,0.0,0.0,3.0853519439697266,0.0,0.0,0.3523548543453216,0.0,0.0,8.0,14.0,3.0,0.0,0.0,0.1707475334405899,-6.629360198974609
KVMCEGAWQYTFKC-UHFFFAOYSA-N,KVMCEGAWQYTFKC,Nc1c(-c2cccc(C(F)(F)F)c2)nsc1C(=O)O,geom_drugs,True,batch6,-5.94816255569458,0.3014210164546966,4.065690040588379,3.2275736331939697,2.534111738204956,0.7671111226081848,0.7980621457099915,0.7721186280250549,0.5263158082962036,1.0,1.894466519355774,0.0,0.0097312247380614,2.4740943908691406,0.9433582425117492,0.0111014368012547,0.5278272032737732,1.0,0.9863165616989136,5.0,14.0,0.0,1.0,0.0,0.1398020982742309,-5.94816255569458
KVNXFKMMVOABSE-PJQLUOCWSA-N,KVNXFKMMVOABSE,Cc1ccc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)s1,geom_drugs,True,batch6,-5.276055335998535,0.27670618891716,2.714418411254883,1.634083867073059,1.7475664615631104,0.8606165051460266,0.9699826836586,0.6719930768013,0.6111111044883728,1.0,1.9717049598693848,0.0,0.0,3.663423538208008,0.5698738098144531,0.0,0.3893865048885345,0.0,0.0,2.0,12.0,3.0,0.0,0.0,0.1518603563308715,-5.276055335998535
KVSPYRASURNEPV-NTCAYCPXSA-N,KVSPYRASURNEPV,S=C1NC2=C(CCC/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1,geom_drugs,True,batch6,-5.136688709259033,0.2267226278781891,5.842288970947266,6.843671798706055,2.7415218353271484,1.212071657180786,0.946696639060974,0.8592575192451477,0.3846153914928436,1.0,1.9188228845596311,0.0,0.0,5.91016960144043,0.3117672502994537,0.0,0.1729608625173568,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1668122410774231,-5.136688709259033
KVVASTRPZBEADU-UHFFFAOYSA-N,KVVASTRPZBEADU,S=c1nc[nH]c2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,geom_drugs,True,batch6,-3.6763579845428462,0.2675943672657013,3.857771635055542,2.761249542236328,0.9833923578262328,1.0755268335342407,1.0,0.6419808864593506,0.5416666865348816,0.0,2.209763765335083,0.0,0.0361779518425464,4.299327850341797,0.7418159246444702,0.0489392764866352,0.6167508363723755,0.0,0.0,2.0,7.0,3.0,1.0,0.0,0.3336064219474792,-3.6763579845428462
KWADMQOYDKMWHG-UHFFFAOYSA-N,KWADMQOYDKMWHG,O=C(NC(c1ccccc1)c1ccccc1)N1CCOCC1,geom_drugs,True,batch6,-4.9809980392456055,0.2525597512722015,4.428800106048584,4.6924614906311035,0.9460892677307128,1.0082581043243408,1.0,0.94516521692276,0.5,1.0,2.028386354446411,0.0,0.0169648919254541,5.119081020355225,0.5192423462867737,0.0426004081964492,0.5755016803741455,0.0,0.0,4.0,18.0,1.0,2.0,0.0,0.1512642204761505,-4.9809980392456055
KWBLUDBBNZTNOA-MOPGFXCFSA-O,KWBLUDBBNZTNOA,C[NH+](C)[C@@H]1CCC[C@@H]1OC(=O)C(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,-4.939990043640137,0.2677521109580993,4.181005477905273,4.440736293792725,1.2351404428482056,1.158738374710083,1.0,0.8932783007621765,0.5,0.0,2.313035726547241,0.0,0.0390177480876445,4.82301139831543,0.421740174293518,0.075381226837635,1.0,0.0,0.0,8.0,16.0,2.0,1.0,0.0,0.1677579283714294,-4.939990043640137
KWECUZYQEFHBJX-UHFFFAOYSA-N,KWECUZYQEFHBJX,CC(C)(C)N1CC(c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1=O,geom_drugs,True,batch6,-4.8585333824157715,0.3183147609233856,4.138460636138916,5.008899688720703,1.9624748229980469,1.2575197219848633,1.0,1.0,0.4444444477558136,0.0,2.3785204887390137,0.0,0.1517807096242904,3.905941247940063,0.4855070412158966,0.1719192713499069,1.0,0.0,0.0,9.0,23.0,3.0,1.0,0.0,0.1377547979354858,-4.8585333824157715
KWPBNLGNSFIDPC-UHFFFAOYSA-N,KWPBNLGNSFIDPC,CC(C)(C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch6,-5.217261791229248,0.2960811257362366,3.5739810466766357,4.250442981719971,1.6408008337020874,1.2178064584732056,1.0,1.0,0.5199999809265137,0.0,2.182377338409424,0.0,0.1023103892803192,3.408735513687134,0.6166841387748718,0.1034309118986129,1.0,0.0,0.0,8.0,27.0,3.0,2.0,0.0,0.7088841795921326,-5.217261791229248
KWQWBZIGHIOKIO-UHFFFAOYSA-N,KWQWBZIGHIOKIO,CCCOc1ccc2[nH]cc(C3=CCNCC3)c2n1,geom_drugs,True,batch6,-6.448071479797363,0.2640970051288605,2.307192087173462,3.85178804397583,2.304676055908203,0.8827239871025085,1.0,1.0,0.7894737124443054,2.0,1.909987449645996,0.0,0.000541933812201,7.653467178344727,0.1528685837984085,0.1542967706918716,0.847034215927124,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1674517691135406,-6.448071479797363
KWUIUDSFSWFPDU-UHFFFAOYSA-N,KWUIUDSFSWFPDU,CC(C)N(Cc1ccccc1)C(=S)NCc1ccccc1,geom_drugs,True,batch6,-5.529699802398682,0.2522781789302826,2.8255245685577393,3.8504638671875,2.0536413192749023,1.0487455129623413,1.0,0.9970521926879884,0.6190476417541504,0.0,2.1274540424346924,0.0,0.0,3.879936933517456,0.0,0.0,0.0643698647618293,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1564932018518448,-5.529699802398682
KWVVGANLELXMRR-UHFFFAOYSA-N,KWVVGANLELXMRR,Cn1cc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)cn1,geom_drugs,True,batch6,-5.9624924659729,0.2573054730892181,4.478976249694824,4.44088077545166,1.0637136697769165,1.1404731273651123,1.0,0.9929835200309752,0.5416666865348816,0.0,2.1301846504211426,0.0,0.0155603699386119,5.869981288909912,0.4177282452583313,0.0924739837646484,0.0977464765310287,0.0,0.0,7.0,18.0,2.0,2.0,0.0,0.136738121509552,-5.9624924659729
KWWGNRDPPIMFLC-UHFFFAOYSA-N,KWWGNRDPPIMFLC,CCN1CCn2c1nc(N1CCOCC1)nc2=O,geom_drugs,True,batch6,-4.057319641113281,0.3329960703849792,3.520813465118408,2.6958634853363037,1.796218991279602,0.806652307510376,0.9779530167579652,0.6501182317733765,0.6111111044883728,1.0,2.034198522567749,0.0,0.046850100159645,3.3463025093078613,0.7253499031066895,0.0471014715731143,0.5661197304725647,0.0,0.0,5.0,14.0,5.0,2.0,0.0415476188063621,0.1742972880601883,-4.057319641113281
KXEFVOAHPJJCAO-UHFFFAOYSA-N,KXEFVOAHPJJCAO,CCSc1ccccc1C(=O)Nc1cc(C)on1,geom_drugs,True,batch6,-4.345863342285156,0.2367115020751953,3.898725748062134,2.813763380050659,0.8630170822143555,0.8378494381904602,0.7592782974243164,0.4985260963439941,0.5,1.0,2.080940008163452,0.0,0.0,3.2283520698547363,0.6614131331443787,0.0,0.5228643417358398,0.0,0.0,5.0,10.0,4.0,2.0,0.0,0.1886590719223022,-4.345863342285156
KXHDYJJYVADCBE-VGOFMYFVSA-N,KXHDYJJYVADCBE,CN(C)/C=N/c1sc2c(c1C(N)=O)CCCC2,geom_drugs,True,batch6,-6.934834957122803,0.3377281129360199,0.2976810038089752,1.729617953300476,3.411415100097656,0.8231971263885498,1.0,1.0,0.9411764740943908,1.0,1.870280385017395,0.0,0.0702692866325378,3.899717569351196,0.0,0.1588377356529235,0.3896956145763397,0.0,0.0,6.0,19.0,4.0,1.0,0.0,0.1274475008249282,-6.934834957122803
KXIIYHAWLFMQGB-UHFFFAOYSA-N,KXIIYHAWLFMQGB,O=C(NCC1CCCO1)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch6,-4.825321197509766,0.2440745830535888,3.657062768936157,4.18140172958374,1.6570314168930054,1.018580675125122,1.0,0.949233889579773,0.52173912525177,1.0,2.0225067138671875,0.0,0.0,3.968255043029785,0.2893053293228149,0.0,0.0901831313967704,0.0,0.0,5.0,20.0,3.0,3.0,0.0,0.1487803161144256,-4.825321197509766
KXPCXZBZOXMXDP-UHFFFAOYSA-N,KXPCXZBZOXMXDP,CCOc1ccc(NC(=S)c2ccncc2)cc1,geom_drugs,True,batch6,-4.980983734130859,0.3052340447902679,2.551600933074951,3.652517557144165,1.8761610984802248,0.840630829334259,1.0,0.8973469734191895,0.6666666865348816,0.0,2.2525064945220947,0.0,0.0,4.244479179382324,0.3664131462574005,0.0,0.8940848112106323,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.2243904918432235,-4.980983734130859
KXRKPGJCQZNRGF-UHFFFAOYSA-O,KXRKPGJCQZNRGF,COc1ccc(C[NH2+]Cc2cccc(C)c2)cc1,geom_drugs,True,batch6,-5.233621597290039,0.2988252639770508,2.4141108989715576,3.5855534076690674,2.7084109783172607,0.8815197348594666,1.0,0.949233889579773,0.6111111044883728,0.0,2.1276659965515137,0.0,0.0321267917752265,5.074621677398682,0.042622186243534,0.1546847373247146,0.1750435680150985,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.1237432733178138,-5.233621597290039
KXUUMDSMNSDKSF-UHFFFAOYSA-N,KXUUMDSMNSDKSF,COc1ccc(Br)c(C(=O)NCCC(C)C)c1,geom_drugs,True,batch6,-5.4005279541015625,0.2873537242412567,1.0109155178070068,2.296670913696289,3.0890586376190186,0.8747813701629639,1.0,1.0,0.8823529481887817,0.0,2.3497016429901123,0.0,0.0,1.7127009630203247,0.3898706436157226,0.0,0.795437753200531,0.0,0.0,9.0,26.0,2.0,2.0,0.0,0.1650357097387313,-5.4005279541015625
KXWAKLJSDXMEOB-UHFFFAOYSA-N,KXWAKLJSDXMEOB,Cc1cc2occ(CC(=O)NC3CCCc4ccccc43)c2cc1C,geom_drugs,True,batch6,-5.643333435058594,0.2502757012844085,1.514656901359558,1.2393492460250854,2.620915651321411,1.144430160522461,1.0,1.0,0.6399999856948853,0.0,2.2155613899230957,0.0,0.0,0.9241299629211426,0.9264332056045532,0.0,1.0,1.0,0.9567716717720032,13.0,19.0,3.0,2.0,0.0,0.1517431139945984,-5.643333435058594
KYAYOPQCQFYPPT-UHFFFAOYSA-N,KYAYOPQCQFYPPT,O=C(NCC1(c2ccccc2)CCCC1)c1ccccc1,geom_drugs,True,batch6,-5.642822265625,0.2564336657524109,0.4122445583343506,1.3416776657104492,3.138615846633911,0.9932616353034972,1.0,1.0,0.8095238208770752,0.0,2.3174448013305664,0.0,0.0,2.7942869663238525,0.0,0.0,0.4210899770259857,0.0,0.0,9.0,28.0,2.0,1.0,0.0,0.2670912444591522,-5.642822265625
KYGQYMOQVAXVAL-UHFFFAOYSA-O,KYGQYMOQVAXVAL,CCC(=O)NCC(c1cccs1)[NH+]1CCOCC1,geom_drugs,True,batch6,-3.624475717544556,0.2449278086423874,3.8898558616638184,4.478475093841553,1.6099995374679563,0.905462384223938,0.9191147685050964,0.8017104268074036,0.5,1.0,2.077212333679199,0.0,0.0,6.96003532409668,0.1556820571422577,0.0,0.6590826511383057,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1870473027229309,-3.624475717544556
KYHQZNGJUGFTGR-ZCFIWIBFSA-N,KYHQZNGJUGFTGR,C[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,geom_drugs,True,batch6,-6.995609283447266,0.3490775823593139,1.099927544593811,1.0918786525726318,2.8604257106781006,0.7508530616760254,1.0,0.9192217588424684,1.0,4.0,1.968984007835388,0.0,0.0410251542925834,2.9426796436309814,0.6632814407348633,0.0417099148035049,0.7201586365699768,0.0,0.0,5.0,16.0,7.0,2.0,0.3675000071525574,0.2068125754594802,-6.995609283447266
KYNFSNWMELNTIW-UHFFFAOYSA-N,KYNFSNWMELNTIW,NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,geom_drugs,True,batch6,-7.059980392456055,0.3088328838348388,2.698941707611084,3.902885675430298,2.5152955055236816,0.8191541433334351,1.0,0.9232904314994812,0.6842105388641357,1.0,1.99714994430542,0.0,0.0001016991955111,7.601592063903809,0.144955575466156,0.0129069620743393,0.3530980944633484,1.0,0.9583480954170228,8.0,19.0,4.0,2.0,0.0,0.1565759181976318,-7.059980392456055
KYYMYUIAHXUHIT-UHFFFAOYSA-N,KYYMYUIAHXUHIT,COc1ccc(CNC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch6,-5.687544822692871,0.2781327366828918,1.5236237049102783,2.929286479949951,2.976158618927002,0.8970896005630493,1.0,0.94516521692276,0.7368420958518982,0.0,2.3700571060180664,0.0,0.0,3.4681291580200195,0.0,0.0,0.576418399810791,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.196782037615776,-5.687544822692871
KZMOVWLTKNLXIL-UHFFFAOYSA-N,KZMOVWLTKNLXIL,O=C(Nc1cccc(F)c1)NC1CCCc2ccccc21,geom_drugs,True,batch6,-6.074516773223877,0.2060601115226745,4.385031700134277,5.284083366394043,2.8729095458984375,0.930724024772644,0.8141247630119324,0.6707769632339478,0.4761904776096344,2.0,1.8564295768737793,0.0,0.0109614478424191,4.827244281768799,0.0,0.042500365525484,0.4162627756595611,0.0,0.0,1.0,12.0,2.0,1.0,0.0,0.4932543039321899,-6.074516773223877
KZMUGPFWVXOUGC-UHFFFAOYSA-N,KZMUGPFWVXOUGC,CCN(Cc1cn2cccnc2n1)C1CCCCC1,geom_drugs,True,batch6,-6.387659072875977,0.2835364937782287,1.75731360912323,2.9278934001922607,2.9596376419067383,0.9222939014434814,1.0,1.0,0.7368420958518982,0.0,2.270653486251831,0.0,0.0303342211991548,4.426806926727295,0.0,0.0883836969733238,0.1521992534399032,0.0,0.0,3.0,22.0,4.0,1.0,0.0,0.1647023558616638,-6.387659072875977
KZOUUZXRHTZGGC-UHFFFAOYSA-N,KZOUUZXRHTZGGC,Cc1nnc(NC(=O)CC(C)c2ccccc2)s1,geom_drugs,True,batch6,-4.580291748046875,0.3008899092674255,1.5500891208648682,2.7363555431365967,2.933323383331299,0.8481720685958862,1.0,0.7238799929618835,0.6666666865348816,0.0,2.4103405475616455,0.0,0.0,1.834325075149536,0.3593149185180664,0.0,0.6547150015830994,0.0,0.0,1.0,15.0,4.0,1.0,0.0,0.1939432919025421,-4.580291748046875
LAFOFHUBJDGESJ-UHFFFAOYSA-O,LAFOFHUBJDGESJ,CC(C[NH+]1CCCC1)OC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch6,-5.997251987457275,0.3178259134292602,0.8957139849662781,2.54620361328125,3.073396921157837,0.8874838948249817,1.0,1.0,0.7777777910232544,0.0,2.268442153930664,0.0,0.0798982679843902,3.465747117996216,0.40805184841156,0.0813214257359504,0.9148484468460084,0.0,0.0,2.0,21.0,3.0,2.0,0.0,0.1796441078186035,-5.997251987457275
LAGREOKOUPDZHT-UHFFFAOYSA-N,LAGREOKOUPDZHT,Fc1ccc(NCc2nnc3n2CCCCC3)cc1,geom_drugs,True,batch6,-6.2146806716918945,0.2858905792236328,1.4090745449066162,1.6418042182922363,2.9427075386047363,0.8573763370513916,1.0,1.0,0.7894737124443054,1.0,1.95335590839386,0.0,0.0,2.4999711513519287,0.9082403779029846,0.0,0.4464602768421173,1.0,0.6682953834533691,11.0,23.0,4.0,2.0,0.0,0.1316147148609161,-6.2146806716918945
LAOCYNSMGHHRAH-UHFFFAOYSA-N,LAOCYNSMGHHRAH,Cc1ccc2c(Cl)c(C(=O)NCC3CCCO3)sc2c1,geom_drugs,True,batch6,-5.575632572174072,0.2640696763992309,0.4342029392719269,1.9078707695007324,3.226003646850586,0.9456057548522948,1.0,1.0,0.800000011920929,0.0,2.266903877258301,0.0,0.0,3.180734157562256,0.0,0.0,0.3817496001720428,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.14692422747612,-5.575632572174072
LAQLWNURBVQLLN-UHFFFAOYSA-N,LAQLWNURBVQLLN,COc1ccccc1NS(=O)(=O)c1ccc(Br)s1,geom_drugs,True,batch6,-3.850169897079468,0.2714796960353851,4.110637187957764,3.6161725521087646,0.787594199180603,0.8553404808044434,0.8980488181114197,0.5496172904968262,0.6111111044883728,0.0,2.1698381900787354,0.0,0.0,4.432884693145752,0.2995739281177521,0.0,0.9019025564193726,0.0,0.0,1.0,9.0,3.0,1.0,0.0,0.2292067855596542,-3.850169897079468
LAVGRHLTJRVVAZ-UHFFFAOYSA-N,LAVGRHLTJRVVAZ,O=C(CSc1ccc(C(F)(F)F)cn1)Nc1ccccc1,geom_drugs,True,batch6,-5.440134048461914,0.2736754417419433,0.8766325116157532,1.6453677415847778,3.209657669067383,0.8935340642929077,1.0,0.9670400023460388,0.7142857313156128,1.0,2.0947225093841553,0.0,0.0093304924666881,4.098330974578857,0.8016804456710815,0.0114162461832165,0.4747367203235626,0.0,0.0,7.0,17.0,3.0,1.0,0.0,0.1827044785022735,-5.440134048461914
LAWBJZZKFIEJKK-UHFFFAOYSA-N,LAWBJZZKFIEJKK,CC(NC(=O)NC1CCCCC1)c1ccccc1,geom_drugs,True,batch6,-5.467854976654053,0.2865090072154999,2.347141742706299,3.46395492553711,2.298618793487549,0.8963153958320618,1.0,0.8973469734191895,0.6666666865348816,0.0,2.191516399383545,0.0,0.0179724209010601,3.920645236968994,0.288834273815155,0.0409281440079212,0.2409476786851883,0.0,0.0,7.0,18.0,3.0,2.0,0.0,0.171467512845993,-5.467854976654053
LAWOAUWGLXCUNZ-UHFFFAOYSA-N,LAWOAUWGLXCUNZ,Cn1c(CNc2cccc(C(F)(F)F)c2)n[nH]c1=S,geom_drugs,True,batch6,-6.290757179260254,0.2974427938461303,2.2934458255767822,3.4367640018463135,3.0401952266693115,0.8212186098098755,1.0,0.8454599976539612,0.7368420958518982,2.0,2.0489749908447266,0.0,6.991848204052076e-05,7.399827480316162,0.0328235439956188,0.011500141583383,0.3038841187953949,0.0,0.0,5.0,16.0,4.0,2.0,0.0,0.1799795031547546,-6.290757179260254
LAYOKEVAZVLUSZ-RVDMUPIBSA-N,LAYOKEVAZVLUSZ,COc1ccc(/C(C)=N/N2CCCCC2)c(O)c1,geom_drugs,True,batch6,-6.4193620681762695,0.2820162773132324,1.0171815156936646,2.4765377044677734,2.827967405319214,0.8649749159812927,1.0,1.0,0.8888888955116272,1.0,2.0814805030822754,0.0,0.0,3.625967502593994,0.17920583486557,0.0,0.3609457015991211,1.0,0.4133679270744324,9.0,28.0,3.0,1.0,0.0,0.1888386607170105,-6.4193620681762695
LBFAIULKJHQNAV-UHFFFAOYSA-N,LBFAIULKJHQNAV,Cc1ccc(NC(=O)Nc2cnccn2)c(C)c1,geom_drugs,True,batch6,-5.787172317504883,0.3406433463096618,2.1517341136932373,3.3758513927459717,2.045836925506592,0.8006308078765869,1.0,0.9711086750030518,0.7222222089767456,1.0,2.096091985702514,0.0,0.0419586040079593,3.476452112197876,0.4217445850372314,0.0427679941058158,0.3425042927265167,0.0,0.0,10.0,19.0,3.0,1.0,0.0690999999642372,0.1530684828758239,-5.787172317504883
LBGMHAZENHVMDX-UHFFFAOYSA-N,LBGMHAZENHVMDX,O=C(NCc1ccncc1)Nc1ccccc1Cl,geom_drugs,True,batch6,-5.925591468811035,0.3378188908100128,0.9778732657432556,2.4134695529937744,3.219238519668579,0.8096917271614075,1.0,1.0,0.8333333134651184,0.0,2.3814074993133545,0.0,0.0278679095208644,1.8911292552948,0.3108367919921875,0.0427667759358882,0.7315012812614441,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.1463582962751388,-5.925591468811035
LBICDZLPOYIPOY-UHFFFAOYSA-N,LBICDZLPOYIPOY,CNc1c([N+](=O)[O-])cnn1-c1ccc(C)cc1,geom_drugs,True,batch6,-6.591701030731201,0.3893453776836395,0.4960398375988006,2.0788018703460693,3.1968743801116943,0.7403010725975037,1.0,1.0,0.9411764740943908,0.0,2.26820969581604,0.0,0.0226816777139902,4.088216304779053,0.2487869560718536,0.0552537739276886,0.7823152542114258,0.0,0.0,4.0,21.0,5.0,1.0,0.1804166734218597,0.2219778597354889,-6.591701030731201
LBLYAJPUCPLVIO-UHFFFAOYSA-N,LBLYAJPUCPLVIO,CC(C)=CC(=O)OCC(=O)Nc1ccccc1Cl,geom_drugs,True,batch6,-4.72670841217041,0.3147168457508087,2.03690767288208,3.1616625785827637,2.565417528152466,0.8448745608329773,1.0,0.9232904314994812,0.7222222089767456,0.0,2.2291293144226074,0.0,0.026566008105874,1.7495986223220823,0.3858051598072052,0.0449499003589153,0.4327794313430786,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.1411752253770828,-4.72670841217041
LBRFZKDEOKCHKU-UHFFFAOYSA-N,LBRFZKDEOKCHKU,Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1c(F)cccc1Cl)CC(=O)N2,geom_drugs,True,batch6,-4.610438346862793,0.2297253608703613,5.170507907867432,5.959636688232422,1.7529271841049194,1.254422903060913,0.9588425755500792,0.8714034557342529,0.3448275923728943,1.0,1.850222110748291,0.0,0.0,7.6960835456848145,0.0,0.0,0.3031346201896667,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1956775188446045,-4.610438346862793
LCHUXEFIYYSUQH-UHFFFAOYSA-N,LCHUXEFIYYSUQH,CC1CN(C(=O)Nc2ccc(F)cc2)C2(CCCCCC2)O1,geom_drugs,True,batch6,-5.013088703155518,0.2619414031505584,3.185172319412231,3.913387537002563,1.7840828895568848,1.0260357856750488,1.0,0.7964256405830383,0.5454545617103577,0.0,2.2502188682556152,0.0,0.0186641793698072,3.966172456741333,0.2984011769294739,0.0432288609445095,0.2426760792732238,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1643875539302826,-5.013088703155518
LCISGORPEYFNGS-RAXLEYEMSA-N,LCISGORPEYFNGS,Cn1cccc1/C=C1\SC(=Nc2ccccc2)NC1=O,geom_drugs,True,batch6,-5.94755744934082,0.2732833325862884,3.962040901184082,4.572249889373779,1.924377918243408,0.8840717077255249,1.0,0.8454599976539612,0.6499999761581421,1.0,1.7786078453063965,0.0,0.0,4.612103462219238,0.381550520658493,0.0,0.7099062204360962,0.0,0.0,7.0,16.0,3.0,2.0,0.0,0.1673471927642822,-5.94755744934082
LCYKWFXLCTXCGN-UHFFFAOYSA-N,LCYKWFXLCTXCGN,Cc1ccccc1N1CC(c2nc3ccccc3[nH]2)CC1=O,geom_drugs,True,batch6,-7.394019603729248,0.2511755526065826,2.260507345199585,3.273484706878662,2.879615545272827,0.9602867364883424,1.0,1.0,0.7272727489471436,1.0,1.9067175388336184,0.0,0.0,3.2142512798309326,0.4654411375522613,0.0,0.8305554389953613,0.0,0.0,4.0,24.0,4.0,2.0,0.0,0.1634077727794647,-7.394019603729248
LDCKVPAIAYTJBO-UHFFFAOYSA-N,LDCKVPAIAYTJBO,CNC(=S)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,geom_drugs,True,batch6,-6.164533615112305,0.2533200085163116,2.5946035385131836,2.3073017597198486,2.12029767036438,1.0294480323791504,1.0,1.0,0.761904776096344,0.0,2.41255784034729,0.0,0.0,6.937467575073242,0.4534951746463775,0.0,0.4083653092384338,0.0,0.0,7.0,32.0,0.0,1.0,0.0,0.3697448968887329,-6.164533615112305
LDDOMCOQCYQJHD-UHFFFAOYSA-N,LDDOMCOQCYQJHD,CCOC(=O)Cn1c2c(c(=N)c3c1CCC3)CCC2,geom_drugs,True,batch6,-4.333218097686768,0.2587054967880249,4.532902717590332,4.289782524108887,0.726701557636261,0.8963153958320618,0.8493748307228088,0.676061749458313,0.4736842215061188,0.0,2.213710069656372,0.0,0.0398674719035625,5.245574474334717,0.6434552073478699,0.1134831458330154,1.0,0.0,0.0,2.0,15.0,3.0,2.0,0.0,0.1533007621765136,-4.333218097686768
LDGPWKHEEFQZBY-UHFFFAOYSA-N,LDGPWKHEEFQZBY,Cc1cc(C)n(-c2c(F)c(F)c(CN3CCCCC3)c(F)c2F)n1,geom_drugs,True,batch6,-6.367420196533203,0.2807779610157013,0.7049760818481445,1.3535866737365725,3.091989278793335,1.0455913543701172,1.0,1.0,0.7916666865348816,0.0,2.2964463233947754,0.0,0.0630053356289863,3.899700403213501,0.0,0.1424173414707183,1.0,0.0,0.0,8.0,25.0,3.0,0.0,0.0,0.1265888512134552,-6.367420196533203
LDHRECPFYWIJFQ-UHFFFAOYSA-N,LDHRECPFYWIJFQ,O=C(ONC(=O)c1cccs1)c1cccc(Br)c1,geom_drugs,True,batch6,-5.4037652015686035,0.330400675535202,0.4613416790962219,1.7621502876281738,3.177340269088745,0.81149822473526,1.0,0.9443694949150084,0.8888888955116272,0.0,2.283287048339844,0.0,0.0141877047717571,0.9886123538017272,0.8237914443016052,0.0481795482337474,1.0,0.0,0.0,2.0,15.0,4.0,1.0,0.0,0.194129392504692,-5.4037652015686035
LDMMFURXYJLEFT-UHFFFAOYSA-N,LDMMFURXYJLEFT,CC1(C)CC2(CC(c3ccccc3F)c3cc(Cl)c(O)cc3O2)NC(=S)N1,geom_drugs,True,batch6,-4.165909290313721,0.2240722626447677,5.327725887298584,5.345037937164307,0.4498018324375152,1.2194981575012207,0.8961308598518372,0.8961308598518372,0.3703703582286834,0.0,2.174767017364502,0.0,0.0,7.489457130432129,0.6471555829048157,0.0,0.5437143445014954,0.0,0.0,6.0,17.0,0.0,0.0,0.0,0.2449752688407898,-4.165909290313721
LDPOSISNYBPNMK-UHFFFAOYSA-N,LDPOSISNYBPNMK,COc1ccccc1CNC(=O)c1ccoc1C,geom_drugs,True,batch6,-5.50642728805542,0.3202165365219116,1.0879608392715454,2.5793662071228027,2.7309958934783936,0.8170322775840759,1.0,1.0,0.8888888955116272,0.0,2.160969495773315,0.0,0.0,3.4425196647644043,0.4147264063358307,0.0,0.311002105474472,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.2306937873363495,-5.50642728805542
LECRBVPZDJFLJV-UHFFFAOYSA-N,LECRBVPZDJFLJV,O=C(Cc1ccccc1)NCC(=O)N1CCC1,geom_drugs,True,batch6,-5.747953414916992,0.334690123796463,1.2543169260025024,2.601729154586792,3.3092026710510254,0.7966451644897461,1.0,1.0,0.8823529481887817,0.0,2.2369420528411865,0.0,0.0,1.2439579963684082,0.7165490388870239,0.0,0.7307643890380859,0.0,0.0,8.0,22.0,4.0,2.0,0.0,0.1441020965576172,-5.747953414916992
LELAMRYVNAFWMF-UHFFFAOYSA-N,LELAMRYVNAFWMF,Cc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(C)c1,geom_drugs,True,batch6,-6.089122295379639,0.2845248878002167,2.499075174331665,2.0944836139678955,2.7578446865081787,1.0371899604797363,1.0,1.0,0.6363636255264282,0.0,2.2727913856506348,0.0,0.0703660994768142,4.123800277709961,0.3581852316856384,0.0871005579829216,0.4427636265754699,0.0,0.0,7.0,25.0,3.0,1.0,0.0,0.1632953137159347,-6.089122295379639
LELYTFZILZCEDG-UHFFFAOYSA-N,LELYTFZILZCEDG,O=c1[nH][nH]c(C(F)(F)F)c1C=NCc1ccccc1Cl,geom_drugs,True,batch6,-6.326381206512451,0.3081134259700775,1.9584513902664185,3.4840173721313477,2.627609968185425,0.836215078830719,1.0,1.0,0.800000011920929,0.0,2.3668670654296875,0.0,0.0005187572096474,6.297158241271973,0.1745282858610153,0.0114149656146764,0.768581748008728,0.0,0.0,9.0,20.0,3.0,1.0,0.0126250004395842,0.3481867909431457,-6.326381206512451
LEVUOWPKAZBDFW-UHFFFAOYSA-O,LEVUOWPKAZBDFW,O=C(CC[NH+]1CCOCC1)c1ccc(Br)cc1,geom_drugs,True,batch6,-4.906942367553711,0.3568612933158874,0.6174406409263611,2.133061647415161,2.978722333908081,0.8481433987617493,1.0,1.0,0.8235294222831726,0.0,2.200464963912964,0.0,0.124345026910305,2.916445016860962,0.6131379008293152,0.1268697530031204,1.0,0.0,0.0,4.0,24.0,2.0,2.0,0.0,0.1382212042808532,-4.906942367553711
LEZYQJFVPBGRQO-UHFFFAOYSA-N,LEZYQJFVPBGRQO,Cc1ccc(C)c(NP(C)(=O)Oc2ccccc2)c1,geom_drugs,True,batch6,-5.124197959899902,0.2684611082077026,3.628923177719116,3.5106701850891113,1.0761042833328247,0.9180501699447632,1.0,0.949233889579773,0.6315789222717285,1.0,1.897811770439148,0.0,0.0163047723472118,4.775981426239014,0.3988104164600372,0.030337581411004,0.3372465968132019,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.1892031878232956,-5.124197959899902
LFESYPRMPXZAHK-UHFFFAOYSA-N,LFESYPRMPXZAHK,CN(C(=O)C(C)(C)C)C1c2c(ccc3ccccc23)OCC1CO,geom_drugs,True,batch6,-4.1577887535095215,0.2304220646619796,4.661117076873779,5.105539798736572,1.7366740703582764,1.1265376806259155,1.0,1.0,0.5,2.0,1.7517837285995483,0.0,0.0,3.1320178508758545,0.5253108739852905,0.0,0.3946080207824707,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.538063645362854,-4.1577887535095215
LFJUAEXQVJSJGX-UHFFFAOYSA-N,LFJUAEXQVJSJGX,COc1cccc(C=Nc2cc(C)cc(C)c2)c1O,geom_drugs,True,batch6,-5.379547595977783,0.2866175770759582,3.28776478767395,4.116379261016846,2.1527514457702637,0.874695360660553,0.9968982934951782,0.7976417541503906,0.5789473652839661,0.0,2.4639554023742676,0.0,0.0,3.4202494621276855,0.0482251420617103,0.0,0.2590202987194061,1.0,0.7915220260620117,7.0,16.0,3.0,2.0,0.0,0.1222461834549903,-5.379547595977783
LFUQKXRXQTVWRR-UHFFFAOYSA-N,LFUQKXRXQTVWRR,CNC(=S)N1CCN(c2ccc(OC)cc2)CC1,geom_drugs,True,batch6,-6.63297700881958,0.2717085182666778,0.784497082233429,2.217036247253418,2.9749162197113037,0.887885332107544,1.0,1.0,0.7777777910232544,1.0,1.904307961463928,0.0,0.0,4.619314670562744,0.4308372437953949,0.0,0.745585024356842,0.0,0.0,6.0,23.0,3.0,4.0,0.0,0.1852509081363678,-6.63297700881958
LGONQXDUJIWOBY-UHFFFAOYSA-N,LGONQXDUJIWOBY,CSc1nc2ccccc2n1C(=O)NC1CCCCC1,geom_drugs,True,batch6,-4.545046806335449,0.2829718589782715,3.9815833568573,4.228844165802002,1.1819391250610352,0.9431397914886476,1.0,0.9014156460762024,0.550000011920929,0.0,2.4144880771636963,0.0,0.0408022738993167,3.8501765727996826,0.425091803073883,0.0453504547476768,0.8098400831222534,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.129135325551033,-4.545046806335449
LGRBYCDQOCKYAU-UHFFFAOYSA-O,LGRBYCDQOCKYAU,CCN1CCCC1C[NH2+]Cc1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-5.9765119552612305,0.3214798271656036,1.2046737670898438,2.78057861328125,2.66129207611084,0.9486451745033264,1.0,1.0,0.8333333134651184,0.0,2.341069221496582,0.0,0.1290103942155838,3.4872679710388184,0.6237767934799194,0.1316996216773986,1.0,0.0,0.0,5.0,24.0,2.0,2.0,0.0,0.1259877830743789,-5.9765119552612305
LGSXPKZWTNZVBV-UHFFFAOYSA-N,LGSXPKZWTNZVBV,Cc1cccc(C(=O)Nc2onc(C)c2C#N)c1,geom_drugs,True,batch6,-5.486303806304932,0.3198056817054748,3.8947131633758545,4.189013957977295,1.6909247636795044,0.77528315782547,0.9150460958480836,0.7716982960700989,0.5555555820465088,1.0,1.858087420463562,0.0,0.0,4.457892894744873,0.205452874302864,0.0,0.5512558817863464,0.0,0.0,5.0,15.0,2.0,0.0,0.1261333376169204,0.1571142822504043,-5.486303806304932
LGUWQIBEXYYXRO-UHFFFAOYSA-N,LGUWQIBEXYYXRO,O=C(Nc1c(F)cc(F)cc1Br)c1cc(C2CC2)on1,geom_drugs,True,batch6,-5.897463321685791,0.2997394800186157,1.38637375831604,2.710132360458374,3.1322216987609863,0.8502365350723267,1.0,0.9460060000419616,0.800000011920929,0.0,2.446237564086914,0.0,0.0,3.5169100761413574,0.0,0.0,0.269596129655838,0.0,0.0,2.0,14.0,4.0,1.0,0.0,0.3211589455604553,-5.897463321685791
LHBXPLILPDJALA-UHFFFAOYSA-N,LHBXPLILPDJALA,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1,geom_drugs,True,batch6,-4.476700305938721,0.225416362285614,4.9872331619262695,3.9730842113494873,-0.406407743692398,1.1614623069763184,0.8508930802345276,0.6460495591163635,0.4000000059604645,0.0,2.1023128032684326,0.0,0.0278037581592798,4.373876094818115,0.3431037366390228,0.0392388589680194,0.2829623818397522,0.0,0.0,6.0,12.0,3.0,2.0,0.0,0.1324335783720016,-4.476700305938721
LHILIMCFIJCSHA-UHFFFAOYSA-N,LHILIMCFIJCSHA,c1ccc(Sc2cccc3ccccc23)c(CNC2=NCCN2)c1,geom_drugs,True,batch6,-4.0788984298706055,0.2513453662395477,3.6976845264434814,3.977146863937378,1.0042279958724976,1.0962580442428589,1.0,1.0,0.5416666865348816,0.0,2.1511471271514893,0.0,0.0011231097159907,7.057469844818115,0.3676095306873321,0.0463452860713005,0.7533519864082336,0.0,0.0,7.0,19.0,0.0,0.0,0.0,0.4456892907619476,-4.0788984298706055
LHKDWHNFDPXUKH-UHFFFAOYSA-N,LHKDWHNFDPXUKH,O=C(NN1CCOCC1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-6.669735908508301,0.2612183094024658,2.842508316040039,3.962911605834961,2.751671075820923,0.9177347421646118,1.0,1.0,0.6842105388641357,1.0,2.052389144897461,0.0,0.0,4.260143280029297,0.259646326303482,0.0,0.8187332153320312,0.0,0.0,9.0,26.0,2.0,0.0,0.0,0.1183233112096786,-6.669735908508301
LHPDDXMKUKIHBH-HTKHYCTGSA-N,LHPDDXMKUKIHBH,O/N=C(/CN(O)/C=C1/C=CC=N1)c1cccs1,geom_drugs,True,batch6,-5.762768745422363,0.3368395864963531,3.2764182090759277,4.52202844619751,2.365800619125366,0.7616917490959167,0.9383321404457092,0.6719930768013,0.6470588445663452,2.0,1.7048743963241575,0.0,0.0230819508433341,5.548869609832764,0.0,0.1833680719137191,0.7797226905822754,0.0,0.0,6.0,13.0,4.0,1.0,0.1122666671872139,0.1590717583894729,-5.762768745422363
LHSLNDJBMDHPFC-UHFFFAOYSA-N,LHSLNDJBMDHPFC,Cc1ccc(C(C)NC(=O)c2ccncc2)c(C)c1,geom_drugs,True,batch6,-5.727038860321045,0.2788857221603393,1.2949844598770142,2.959449291229248,2.4443790912628174,0.895082414150238,1.0,1.0,0.8421052694320679,0.0,2.325709104537964,0.0,0.0,3.7263145446777344,0.3164965212345123,0.0,1.0,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.2018914073705673,-5.727038860321045
LHYWXXOHVSEYEA-UHFFFAOYSA-N,LHYWXXOHVSEYEA,CC(=O)c1c(C)n(Cc2ccccc2Cl)c2ccc(O)cc12,geom_drugs,True,batch6,-5.751117706298828,0.2559502124786377,3.6000192165374756,2.9522781372070312,1.6848057508468628,0.9977061152458192,1.0,1.0,0.5454545617103577,0.0,2.1290321350097656,0.0,0.0,8.430391311645508,0.5847830772399902,0.0,0.2849198579788208,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.7010420560836792,-5.751117706298828
LIHHOYWEMKSHCD-UHFFFAOYSA-N,LIHHOYWEMKSHCD,CCCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O,geom_drugs,True,batch6,-6.439660549163818,0.2673945128917694,1.960697650909424,3.3463830947875977,2.789677858352661,0.8990967869758606,1.0,1.0,0.7368420958518982,1.0,1.7148126363754272,0.0,0.0,1.996410250663757,0.8472652435302734,0.0,1.0,0.0,0.0,10.0,23.0,3.0,2.0,0.0,0.3644488453865051,-6.439660549163818
LISKAHLJJCITTJ-UHFFFAOYSA-N,LISKAHLJJCITTJ,O=C(Nc1nc2c(s1)C(=O)CCC2)c1ccccc1,geom_drugs,True,batch6,-6.223604679107666,0.3009408116340637,3.501272439956665,3.930610179901123,1.1976706981658936,0.8312544822692871,1.0,0.7457547783851624,0.6315789222717285,1.0,1.7982423305511477,0.0,0.0,5.257584571838379,0.3664074838161468,0.0,0.5814616680145264,0.0,0.0,7.0,14.0,3.0,0.0,0.0,0.1177398636937141,-6.223604679107666
LISOWNMDDONOPL-UHFFFAOYSA-N,LISOWNMDDONOPL,CC(=O)c1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1,geom_drugs,True,batch6,-5.077076435089111,0.2387590855360031,5.1870198249816895,4.872397422790527,0.0565194934606552,1.0728602409362793,0.942507803440094,0.7676295638084412,0.4583333432674408,2.0,1.895822286605835,0.0,0.0483152531087398,4.536369800567627,0.0,0.1510129570960998,0.6470471620559692,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.1273470818996429,-5.077076435089111
LJACZIFBPQBKSH-UHFFFAOYSA-N,LJACZIFBPQBKSH,Cc1ccc(NC(=S)c2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch6,-5.068705081939697,0.2547653317451477,4.121675968170166,5.010716915130615,2.914414882659912,0.9288315176963806,0.946696639060974,0.7716982960700989,0.5263158082962036,0.0,2.2191457748413086,0.0,0.0,4.168855667114258,0.0,0.0,0.1638403981924057,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1582308709621429,-5.068705081939697
LJBBMCNHIUJBDU-UHFFFAOYSA-N,LJBBMCNHIUJBDU,CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21,geom_drugs,True,batch6,-4.464473724365234,0.1940152198076248,4.756961345672607,4.812526226043701,0.9049875140190125,1.07684588432312,0.8016635179519653,0.7457547783851624,0.409090906381607,1.0,1.819327712059021,0.0,0.0051582888700068,6.313667297363281,0.0,0.1164525002241134,1.0,0.0,0.0,5.0,14.0,1.0,1.0,0.0,0.1595159024000167,-4.464473724365234
LJHBSECKCFHWQS-UHFFFAOYSA-O,LJHBSECKCFHWQS,CC1CCCC([NH+]2CCN(C(=O)c3cccc(F)c3)CC2)C1,geom_drugs,True,batch6,-6.748828887939453,0.3008380234241485,2.093456029891968,1.2941887378692627,2.7386934757232666,1.0694767236709597,1.0,1.0,0.6818181872367859,0.0,2.19612193107605,0.0,0.1096570268273353,3.883956909179687,0.441996306180954,0.1232613399624824,0.4901301562786102,0.0,0.0,10.0,25.0,3.0,2.0,0.0,0.3797054290771484,-6.748828887939453
LJJHRLTYUYANBU-UHFFFAOYSA-N,LJJHRLTYUYANBU,Cc1cc(Cl)c(OCCCn2ccnc2)c(Br)c1,geom_drugs,True,batch6,-6.029980182647705,0.3290743231773376,0.9063615798950196,1.3076022863388062,3.0341169834136963,0.8884874582290649,1.0,1.0,0.8888888955116272,0.0,2.3048794269561768,0.0,0.1057987362146377,4.746725559234619,0.821478545665741,0.1924099922180175,0.5316212177276611,1.0,0.6823673248291016,10.0,25.0,2.0,1.0,0.0,0.1246447786688804,-6.029980182647705
LJNTYZHNCGYZPX-UHFFFAOYSA-N,LJNTYZHNCGYZPX,Cc1ccc(C)c(N2N=C(C(=O)O)CCC2=O)c1,geom_drugs,True,batch6,-4.686166286468506,0.2569232285022735,4.224090576171875,3.1810896396636963,0.3942335844039917,0.7981361746788025,0.7333347797393799,0.47258260846138,0.5,1.0,2.0228657722473145,0.0,0.0,3.655723810195923,0.5885500311851501,0.0,0.2518339455127716,1.0,0.6049310564994812,5.0,9.0,4.0,2.0,0.1329333335161209,0.1209471374750137,-4.686166286468506
LJOJALLMQBUSRC-UHFFFAOYSA-N,LJOJALLMQBUSRC,Cc1cc(C)nc(NC(=O)c2ccccc2O)n1,geom_drugs,True,batch6,-4.6525187492370605,0.345069944858551,1.0756609439849854,2.621174573898315,2.966153144836426,0.782939076423645,1.0,0.9410965442657472,0.8888888955116272,0.0,2.322007179260254,0.0,0.0,1.8756747245788576,0.9822336435317992,0.0,1.0,0.0,0.0,1.0,16.0,5.0,1.0,0.2518333196640014,0.105298101902008,-4.6525187492370605
LJSIXRHTMWBIGE-UHFFFAOYSA-N,LJSIXRHTMWBIGE,CC(=O)c1cccc(N=C2C(=O)Nc3ccccc32)c1,geom_drugs,True,batch6,-6.538794994354248,0.2915849983692169,0.3915314674377441,1.47642183303833,3.157027244567871,0.8469390869140625,1.0,1.0,0.8999999761581421,1.0,2.0414059162139893,0.0,0.0,2.0634984970092773,0.2652087807655334,0.0,0.6197425127029419,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.1678558140993118,-6.538794994354248
LJUAQGRPCBYPRT-UHFFFAOYSA-N,LJUAQGRPCBYPRT,Cc1cccc(N2C(=S)NC3c4cc(Cl)ccc4OC2(C)C3C(=O)N(C)C)c1,geom_drugs,True,batch6,-4.759453773498535,0.2400051802396774,4.886017322540283,5.083959579467773,0.9136208891868592,1.2893763780593872,1.0,0.8811323046684265,0.4642857015132904,1.0,1.999825119972229,0.0,0.0,7.270312309265137,0.0,0.0,0.5266827940940857,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.1639083176851272,-4.759453773498535
LJYKWBIMPOHGAE-UHFFFAOYSA-N,LJYKWBIMPOHGAE,CC(C)(C)c1cc(NC(=O)CCl)n(-c2ccccc2)n1,geom_drugs,True,batch6,-5.285248279571533,0.2161145955324173,4.2476043701171875,4.895226955413818,1.5327972173690796,0.9558423161506652,0.8564800024032593,0.6460495591163635,0.5,1.0,1.9649958610534668,0.0,0.0,6.546382427215576,0.2786471545696258,0.0,0.670299232006073,0.0,0.0,2.0,12.0,3.0,1.0,0.0,0.1539760380983352,-5.285248279571533
LJYVVKASBVLJRS-UHFFFAOYSA-N,LJYVVKASBVLJRS,O=C(NCSc1ccncn1)c1ccccc1,geom_drugs,True,batch6,-5.393134117126465,0.3578242063522339,1.0531693696975708,2.542496681213379,2.8984296321868896,0.7667383551597595,1.0,0.9192217588424684,0.8823529481887817,0.0,2.2497005462646484,0.0,0.0,3.403221607208252,0.4155066609382629,0.0,0.3028081059455871,0.0,0.0,5.0,17.0,4.0,1.0,0.0,0.1420950144529342,-5.393134117126465
LKCHYAMRNBVJOK-UHFFFAOYSA-N,LKCHYAMRNBVJOK,COc1cccc(NC(=S)NCc2ccco2)c1,geom_drugs,True,batch6,-5.1247711181640625,0.3087199330329895,3.184175491333008,4.172242164611816,2.7653841972351074,0.8348386883735657,1.0,0.7716982960700989,0.6666666865348816,0.0,2.263564109802246,0.0,0.0,4.490474224090576,0.379390150308609,0.0,0.3431591689586639,0.0,0.0,3.0,15.0,3.0,3.0,0.0,0.3018428087234497,-5.1247711181640625
LKDFFNWDRZUSIQ-OQLLNIDSSA-N,LKDFFNWDRZUSIQ,Cc1cc(C(=O)N/N=C/c2ccccc2)c(C)o1,geom_drugs,True,batch6,-5.006324291229248,0.3259233832359314,2.2462222576141357,3.195244789123535,3.0035693645477295,0.8087741732597351,1.0,0.7716982960700989,0.6666666865348816,0.0,2.296442985534668,0.0,0.0,1.665995717048645,0.4605633020401001,0.0,1.0,0.0,0.0,5.0,15.0,4.0,1.0,0.0,0.1577687710523605,-5.006324291229248
LKDPZIJXVRJBQC-UHFFFAOYSA-N,LKDPZIJXVRJBQC,N#Cc1c(Cl)nc(Cl)c2c1CCN(Cc1ccccc1)C2,geom_drugs,True,batch6,-5.564700126647949,0.3208099603652954,4.075840473175049,4.309364318847656,1.5591131448745728,0.9606595039367676,1.0,1.0,0.523809552192688,1.0,2.092862129211426,0.0,0.1548910140991211,3.287112236022949,0.5227927565574646,0.1551851481199264,1.0,0.0,0.0,3.0,21.0,1.0,1.0,0.0,0.1239168941974639,-5.564700126647949
LKEGVYYQNNMMEA-UHFFFAOYSA-N,LKEGVYYQNNMMEA,CC(C)(C)c1csc(NC(=O)Cc2cccs2)n1,geom_drugs,True,batch6,-5.233835220336914,0.280765026807785,3.21506929397583,4.621371746063232,2.2610013484954834,0.8902365565299988,1.0,0.8495286703109741,0.6666666865348816,0.0,2.11555814743042,0.0,0.0,4.829190731048584,0.3631813526153564,0.0,0.808479905128479,0.0,0.0,9.0,17.0,3.0,1.0,0.0,0.1562079787254333,-5.233835220336914
LKPRHOACTXPPMC-UHFFFAOYSA-N,LKPRHOACTXPPMC,CCc1cc2c(=O)[nH]c(N3CCOCC3)nc2s1,geom_drugs,True,batch6,-6.340030670166016,0.3172973692417145,0.4602346420288086,2.0590555667877197,3.2127106189727783,0.821390688419342,1.0,1.0,0.9444444179534912,0.0,2.2584118843078613,0.0,0.0,2.2058279514312744,0.9227810502052308,0.0,0.5864881277084351,0.0,0.0,3.0,21.0,4.0,0.0,0.0,0.1376924812793731,-6.340030670166016
LKVROZRGANZPGC-UHFFFAOYSA-N,LKVROZRGANZPGC,Cc1ccc(N(CCO)C(=S)Nc2ccccc2)cc1,geom_drugs,True,batch6,-4.5430006980896,0.2288701981306076,4.400654315948486,4.711845874786377,1.5990642309188845,0.9606308341026306,0.9110243320465088,0.8235852122306824,0.449999988079071,1.0,1.9521763324737549,0.0,0.0,7.421805381774902,0.014904479496181,0.0,0.7331007122993469,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.3131786584854126,-4.5430006980896
LLQHICTXWWZCJV-UHFFFAOYSA-N,LLQHICTXWWZCJV,CC(C)c1ccccc1NC(=S)NCc1ccccc1F,geom_drugs,True,batch6,-6.248961448669434,0.2554114758968353,2.6971094608306885,3.8314223289489746,2.1615114212036133,1.0030394792556765,1.0,0.8961308598518372,0.6190476417541504,0.0,2.1670587062835693,0.0,0.0,3.5783705711364746,0.0,0.0,0.5233034491539001,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1340780109167099,-6.248961448669434
LLVRQLGBXXYQQX-UHFFFAOYSA-N,LLVRQLGBXXYQQX,O=C(NCCSCc1ccccc1)c1ccccc1,geom_drugs,True,batch6,-5.087080478668213,0.2709022760391235,0.2105272561311721,1.6328469514846802,3.315852403640747,0.9187957048416138,1.0,1.0,0.8421052694320679,0.0,2.3875744342803955,0.0,0.0,3.065973997116089,0.0,0.0,0.6097903251647949,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.2135799825191497,-5.087080478668213
LMXARVLWRNTTDS-UHFFFAOYSA-N,LMXARVLWRNTTDS,CC(C)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,geom_drugs,True,batch6,-6.83867883682251,0.2426563948392868,2.4741995334625244,3.6054368019104,2.5251004695892334,0.9524301290512084,1.0,1.0,0.6842105388641357,2.0,1.7734602689743042,0.0,0.0,6.5836029052734375,0.0,0.0,0.341505616903305,0.0,0.0,9.0,24.0,1.0,1.0,0.0,0.1530342698097229,-6.83867883682251
LNBNLTRDQFABLX-UHFFFAOYSA-N,LNBNLTRDQFABLX,CCNC(=S)NNc1nncc2ccccc12,geom_drugs,True,batch6,-5.42043399810791,0.3291622400283813,4.130405426025391,4.048911094665527,0.6173646450042725,0.781333327293396,0.9713939428329468,0.4985260963439941,0.6470588445663452,1.0,1.7674460411071775,0.0,0.0,4.417109966278076,0.0,0.0,0.6070414781570435,0.0,0.0,4.0,10.0,5.0,1.0,0.0311666671186685,0.1491855084896087,-5.42043399810791
LNKWPGIVUOXLCO-UHFFFAOYSA-N,LNKWPGIVUOXLCO,O=[N+]([O-])c1cccc(NC(=S)N2CCCC2)c1,geom_drugs,True,batch6,-4.3972625732421875,0.3370980024337768,4.349602699279785,4.089313507080078,0.9932900071144104,0.7804444432258606,0.9603739976882936,0.7238799929618835,0.5882353186607361,0.0,2.39017391204834,0.0,0.0,6.1674017906188965,0.5042290687561035,0.0,0.4315570890903473,0.0,0.0,6.0,15.0,2.0,2.0,0.0,0.1651024520397186,-4.3972625732421875
LNLORDRRHCBECH-UHFFFAOYSA-N,LNLORDRRHCBECH,O=C(Nc1ccc(C(F)(F)F)cc1)C1(c2ccccc2)CC1,geom_drugs,True,batch6,-5.03470516204834,0.2601621150970459,2.3107848167419434,3.8877878189086914,2.659646987915039,0.9415053725242616,1.0,0.9715290665626526,0.6363636255264282,1.0,2.0836477279663086,0.0,0.0115186925977468,2.7257468700408936,0.5943899154663086,0.0121849318966269,0.6473115682601929,0.0,0.0,1.0,18.0,2.0,0.0,0.0,0.1676930040121078,-5.03470516204834
LNMVZCKRHOTZRD-UHFFFAOYSA-N,LNMVZCKRHOTZRD,CNC(=O)c1ccc2nc(NC(C)=O)sc2c1,geom_drugs,True,batch6,-6.304605007171631,0.3579504191875458,1.837391257286072,3.2648870944976807,2.250859498977661,0.7541505098342896,1.0,0.86733478307724,0.8235294222831726,1.0,2.057347059249878,0.0,0.0,5.746212482452393,0.2897643148899078,0.0,0.6296509504318237,1.0,0.6942552328109741,5.0,15.0,3.0,2.0,0.1108999997377395,0.1317582577466964,-6.304605007171631
LNPUNNQQEDZGFY-UHFFFAOYSA-N,LNPUNNQQEDZGFY,Cc1sc2ncnc(NC(C)C(=O)O)c2c1C,geom_drugs,True,batch6,-3.521097421646118,0.2828012704849243,4.30481481552124,3.2627053260803223,0.94809752702713,0.7772903442382812,0.7333347797393799,0.47258260846138,0.529411792755127,0.0,2.306818962097168,0.0,0.0,2.4197795391082764,0.7445613741874695,0.0,0.5826104879379272,0.0,0.0,3.0,8.0,4.0,3.0,0.2014666646718979,0.1427291184663772,-3.521097421646118
LNQFKLQTSNFJIH-UHFFFAOYSA-O,LNQFKLQTSNFJIH,CCN(CC)CCn1c([NH3+])nc2ccccc21,geom_drugs,True,batch6,-7.155984401702881,0.3061293065547943,1.12907874584198,2.608707904815674,2.912980318069458,0.8409462571144104,1.0,1.0,0.8823529481887817,1.0,1.699175238609314,0.0,0.0246252808719873,4.423293113708496,0.0,0.0715954974293708,0.9695528149604796,0.0,0.0,4.0,22.0,4.0,3.0,0.0,0.1690776944160461,-7.155984401702881
LNSBBWVXFHWVKN-UHFFFAOYSA-N,LNSBBWVXFHWVKN,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)cc1,geom_drugs,True,batch6,-2.6460797786712646,0.2469615936279297,2.2059624195098877,3.41007137298584,2.484564781188965,1.0583512783050537,1.0,1.0,0.8260869383811951,1.0,1.7990318536758425,0.0,0.0112988166511058,4.850492000579834,0.1221792995929718,0.0446509718894958,0.4567709863185882,0.0,0.0,13.0,27.0,4.0,1.0,0.0,0.5963261127471924,-2.6460797786712646
LNVOBPBBPXVNHP-UHFFFAOYSA-N,LNVOBPBBPXVNHP,Cc1cccc(NC(=S)NC(C)(C)CC(C)(C)C)c1,geom_drugs,True,batch6,-5.062863826751709,0.2331652045249939,3.6067464351654057,3.5629701614379883,0.8804691433906555,1.03194260597229,1.0,0.7716982960700989,0.5789473652839661,2.0,1.876737117767334,0.0,0.0,3.832554817199707,0.4668613076210022,0.0,0.4436272978782654,0.0,0.0,7.0,15.0,2.0,2.0,0.0,0.2064640074968338,-5.062863826751709
LNYSRCSNFSKZNG-UHFFFAOYSA-N,LNYSRCSNFSKZNG,CCn1c(CNC(=O)c2ccccc2F)cc2ccccc21,geom_drugs,True,batch6,-6.179802417755127,0.2495041787624359,3.928675413131714,4.866568565368652,3.048057556152344,0.9702652096748352,1.0,1.0,0.5454545617103577,1.0,2.0676841735839844,0.0,0.0,6.674430847167969,0.1224409192800521,0.0,0.6938832402229309,0.0,0.0,7.0,23.0,1.0,1.0,0.0,0.1511475145816803,-6.179802417755127
LOCZFXNQRFKLPG-UHFFFAOYSA-N,LOCZFXNQRFKLPG,C=CCN1C(=O)c2ccccc2C1(O)Cc1ccccc1,geom_drugs,True,batch6,-5.094253063201904,0.2360283434391021,4.3521342277526855,4.663206100463867,1.067608118057251,0.9450035691261292,0.927312195301056,0.8714034557342529,0.4761904776096344,1.0,2.0063345432281494,0.0,0.0,6.603603839874268,0.3234881460666656,0.0,0.208258718252182,0.0,0.0,9.0,17.0,1.0,2.0,0.0,0.1922580599784851,-5.094253063201904
LOGDXXVRFXBURG-UHFFFAOYSA-N,LOGDXXVRFXBURG,CCOC(=O)c1c(O)c2c([nH]c1=O)CCCC2,geom_drugs,True,batch6,-6.464193820953369,0.3650758564472198,1.425050139427185,2.894794464111328,2.726732015609741,0.760458767414093,1.0,0.94516521692276,0.8823529481887817,1.0,1.8459094762802124,0.0,0.0271430164575576,1.7611286640167236,0.2856003046035766,0.0455452986061573,0.4245890378952026,1.0,0.8582335114479065,6.0,18.0,5.0,3.0,0.3231666684150696,0.0925912708044052,-6.464193820953369
LOMHLTCFVDRIKL-UHFFFAOYSA-N,LOMHLTCFVDRIKL,Cc1ccc(O)c(C2=NNC(c3ccc(Cl)cc3)C2)c1,geom_drugs,True,batch6,-6.783761024475098,0.2547018229961395,3.2154881954193115,4.2351298332214355,1.9122097492218015,0.9067813754081726,1.0,1.0,0.6499999761581421,2.0,1.7706602811813354,0.0,0.0,4.564444541931152,0.5936737656593323,0.0,1.0,1.0,0.2779064178466797,6.0,18.0,2.0,2.0,0.0,0.219196543097496,-6.783761024475098
LOMXUTDFOIOUKC-UHFFFAOYSA-N,LOMXUTDFOIOUKC,CC1CCCCN1CC(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch6,-6.209986209869385,0.2843406200408935,0.4029107689857483,2.028942584991455,3.4145045280456543,0.8985232710838318,1.0,1.0,0.8947368264198303,1.0,1.922631025314331,0.0,0.0371926054358482,4.5485310554504395,0.0,0.1172010898590087,0.8837453722953796,0.0,0.0,3.0,25.0,3.0,2.0,0.0,0.1368177831172943,-6.209986209869385
LOQKIEIZCUYUBB-RMKNXTFCSA-N,LOQKIEIZCUYUBB,CSC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2)N1,geom_drugs,True,batch6,-5.77816104888916,0.2210505902767181,3.595147609710694,4.3958563804626465,2.7323803901672363,0.944630801677704,0.9070757627487184,0.9070757627487184,0.5263158082962036,2.0,1.84782612323761,0.0,0.0,5.793830871582031,0.0,0.0,0.6494454741477966,0.0,0.0,1.0,16.0,0.0,0.0,0.0,0.1477737575769424,-5.77816104888916
LOSLFXCWOLIZPX-UHFFFAOYSA-O,LOSLFXCWOLIZPX,CCOc1ccc(C)cc1C[NH+](CCCl)CCCl,geom_drugs,True,batch6,-3.734172821044922,0.2333736270666122,4.370330810546875,4.9165167808532715,1.3187644481658936,0.9750537872314452,0.9150460958480836,0.7716982960700989,0.5555555820465088,1.0,2.0554752349853516,0.0,0.0129613019526004,5.743231773376465,0.1868243664503097,0.1305978149175644,0.8668057322502136,0.0,0.0,2.0,14.0,2.0,2.0,0.0,0.1568278968334198,-3.734172821044922
LOWMUVRHCWXGNS-UHFFFAOYSA-N,LOWMUVRHCWXGNS,CCc1sc(C(=O)NCc2ccccc2)cc1C,geom_drugs,True,batch6,-5.42712926864624,0.2867942452430725,0.5309121012687683,1.4251364469528198,3.031546115875244,0.8760143518447876,1.0,1.0,0.8888888955116272,0.0,2.2276642322540283,0.0,0.0,0.9150151014328004,0.8526513576507568,0.0,1.0,0.0,0.0,2.0,19.0,2.0,1.0,0.0,0.129973754286766,-5.42712926864624
LPCSWLDMVXTTIX-UHFFFAOYSA-N,LPCSWLDMVXTTIX,CC(=O)NC1=NN(C(C)=O)C(c2ccccn2)S1,geom_drugs,True,batch6,-5.303190231323242,0.2980950176715851,3.6937038898468018,3.920252799987793,1.312100172042847,0.8050466179847717,0.9180957078933716,0.6460495591163635,0.6111111044883728,1.0,1.8402135372161863,0.0,0.0,5.835102081298828,0.2384191006422042,0.0,0.550597608089447,1.0,0.2951443195343017,7.0,12.0,3.0,1.0,0.1221666634082794,0.3525639176368713,-5.303190231323242
LPJSCNGPVFKCPC-UHFFFAOYSA-N,LPJSCNGPVFKCPC,CC(=O)Nc1cccc(OCc2c(F)cccc2Cl)c1,geom_drugs,True,batch6,-6.600574493408203,0.269421637058258,2.3822362422943115,3.56864857673645,2.588933229446411,0.8936774134635925,1.0,1.0,0.75,1.0,1.8116600513458252,0.0,0.0,7.362604141235352,0.0,0.0,0.4970129728317261,0.0,0.0,8.0,19.0,1.0,1.0,0.0,0.1762585192918777,-6.600574493408203
LPTRWCKPIUHTFU-UHFFFAOYSA-N,LPTRWCKPIUHTFU,O=C1Nc2ccccc2C1Cc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch6,-6.4550089836120605,0.269809752702713,0.3641449213027954,1.8903762102127075,3.384381055831909,0.8998996615409851,1.0,1.0,0.8181818127632141,1.0,1.8924551010131836,0.0,0.0060143340378999,4.1098175048828125,0.6668182015419006,0.0073970961384475,0.4662573635578155,0.0,0.0,3.0,22.0,3.0,2.0,0.0,0.2218049168586731,-6.4550089836120605
LPXQGRLCRCZNNA-UHFFFAOYSA-N,LPXQGRLCRCZNNA,COc1ccccc1N1C(=S)NC2CS(=O)(=O)CC21,geom_drugs,True,batch6,-5.146259307861328,0.2550320327281952,4.51768159866333,4.106940269470215,0.4130811095237732,0.8683871030807495,0.8987244367599487,0.5504130125045776,0.5263158082962036,1.0,1.860430359840393,0.0,0.0,5.798974990844727,0.16025310754776,0.0,0.183905616402626,0.0,0.0,3.0,12.0,4.0,2.0,0.0,0.2396015673875808,-5.146259307861328
LQCAYZNOICPVFL-UHFFFAOYSA-N,LQCAYZNOICPVFL,O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Br,geom_drugs,True,batch6,-5.7281622886657715,0.2677674889564514,1.7306652069091797,3.14461088180542,2.2327821254730225,0.9300644993782043,1.0,1.0,0.800000011920929,0.0,2.3455190658569336,0.0,0.0,2.12799072265625,0.1649752408266067,0.0,0.757168710231781,0.0,0.0,4.0,19.0,4.0,1.0,0.0,0.1617598980665207,-5.7281622886657715
LQEHRDHPSSJMCY-UHFFFAOYSA-N,LQEHRDHPSSJMCY,CCC1CN(C(=O)Nc2cccc(C)c2)c2cc(C)ccc2O1,geom_drugs,True,batch6,-5.237584114074707,0.2574533820152282,3.9596004486083984,5.177525043487549,2.302490472793579,1.0633405447006226,1.0,0.7976417541503906,0.47826087474823,0.0,2.1242809295654297,0.0,0.0127968667075037,4.531337261199951,0.1758566945791244,0.0398635491728782,0.6143254637718201,0.0,0.0,3.0,16.0,3.0,0.0,0.0,0.2046704590320587,-5.237584114074707
LQOKYYVAJABDKY-UHFFFAOYSA-N,LQOKYYVAJABDKY,CCc1ccccc1NC(=O)Cc1cn(C)c2ccccc12,geom_drugs,True,batch6,-5.780221939086914,0.254549115896225,2.146798610687256,3.311824083328247,2.188584327697754,1.012616515159607,1.0,1.0,0.7272727489471436,0.0,2.2652218341827393,0.0,0.0,3.61910080909729,0.0,0.0,0.5082457661628723,0.0,0.0,9.0,26.0,2.0,1.0,0.0,0.1756051927804947,-5.780221939086914
LQYCBEYRAHDIRD-UHFFFAOYSA-O,LQYCBEYRAHDIRD,COc1ccc(CC(=O)OC2CCC[NH+](C)C2)cc1,geom_drugs,True,batch6,-5.552740097045898,0.2943688631057739,1.432189702987671,1.442378282546997,3.3603477478027344,0.9300931692123412,1.0,0.9711086750030518,0.6842105388641357,1.0,2.078087568283081,0.0,0.081352949142456,3.2065367698669434,0.6175133585929871,0.0813538134098053,1.0,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.1480960100889206,-5.552740097045898
LRMURALCBANCSV-UHFFFAOYSA-N,LRMURALCBANCSV,CC(NC(=O)c1ccc(N)cc1)c1ccccc1,geom_drugs,True,batch6,-5.4065375328063965,0.309584766626358,2.1784071922302246,3.6983890533447266,2.4286415576934814,0.8334336876869202,1.0,0.8932783007621765,0.7222222089767456,0.0,2.187295913696289,0.0,0.0,3.1705515384674072,0.4876676797866821,0.0,1.0,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.1378644108772277,-5.4065375328063965
LRSRCFMICRUHEH-UHFFFAOYSA-N,LRSRCFMICRUHEH,Cn1c(CO)cnc1SCc1c(Cl)cccc1Cl,geom_drugs,True,batch6,-7.165515899658203,0.3122309446334839,1.8817803859710691,3.0251758098602295,2.1933417320251465,0.875297486782074,1.0,1.0,0.8333333134651184,2.0,1.9116300344467163,0.0,0.1002491861581802,3.9751245975494385,0.4879747033119201,0.1164967641234397,1.0,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1828142702579498,-7.165515899658203
LRTTWEJFJLKDLY-UHFFFAOYSA-N,LRTTWEJFJLKDLY,Cc1ccc(NC(=O)c2c(C(F)(F)F)nn(C)c2Cl)cc1C,geom_drugs,True,batch6,-5.156848907470703,0.2566455006599426,3.7665598392486577,3.514256238937378,0.6099062561988831,0.9458064436912536,1.0,0.9480178356170654,0.5454545617103577,1.0,2.0109543800354004,0.0,0.0058203237131237,4.912383079528809,0.6326244473457336,0.0121147036552429,0.7769332528114319,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.169216126203537,-5.156848907470703
LRTZQXXWFYSUTG-UHFFFAOYSA-N,LRTZQXXWFYSUTG,CCC(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1C,geom_drugs,True,batch6,-4.405454635620117,0.1998432874679565,4.701264381408691,4.747185707092285,0.9738323092460632,0.988444447517395,0.8113923072814941,0.6679243445396423,0.4545454680919647,1.0,1.8976430892944336,0.0,0.0,5.942630767822266,0.4259696006774902,0.0,0.797350287437439,0.0,0.0,1.0,11.0,1.0,1.0,0.0,0.2749533355236053,-4.405454635620117
LRWRYVCRXIZHKP-UHFFFAOYSA-N,LRWRYVCRXIZHKP,O=C(CN1C(=O)CSC1=O)Nc1ccccc1F,geom_drugs,True,batch6,-6.647228240966797,0.3501657545566559,2.684429407119751,3.807462215423584,2.603004693984986,0.7638136148452759,1.0,0.6460495591163635,0.7222222089767456,1.0,1.878664255142212,0.0,0.0,1.1364123821258545,0.7577627897262573,0.0,1.0,0.0,0.0,5.0,12.0,5.0,1.0,0.1080000028014183,0.1791765838861465,-6.647228240966797
LRYLEYXCCZSAPD-UHFFFAOYSA-O,LRYLEYXCCZSAPD,Cc1[nH]c2ccccc2c1CCC[NH2+]C1CCCCC1,geom_drugs,True,batch6,-6.084944725036621,0.2747664749622345,0.5763885378837585,1.1918461322784424,2.9275989532470703,1.0162006616592407,1.0,1.0,0.8500000238418579,1.0,2.000927209854126,0.0,0.0677955001592636,1.9637030363082888,0.9622683525085448,0.0993454605340957,1.0,1.0,0.9657819271087646,15.0,30.0,2.0,2.0,0.0,0.1762375682592392,-6.084944725036621
LRYNJESMABQHGG-UHFFFAOYSA-N,LRYNJESMABQHGG,COc1cc(C(C#N)N2CCCCC2)ccc1O,geom_drugs,True,batch6,-5.479687690734863,0.3073927164077759,2.98982572555542,2.4577455520629883,1.7279109954833984,0.8510394096374512,1.0,0.8195165395736694,0.6666666865348816,1.0,2.054684638977051,0.0,0.0402135662734508,4.234850883483887,0.2919664978981018,0.1051176935434341,0.4988746047019958,0.0,0.0,8.0,15.0,3.0,3.0,0.0,0.1680609583854675,-5.479687690734863
LSAMSKZFSOOPQF-UHFFFAOYSA-N,LSAMSKZFSOOPQF,CCOc1ncccc1C(=O)Nc1ccc(F)c(F)c1,geom_drugs,True,batch6,-5.520722389221191,0.2875611484050751,3.4428625106811523,3.9301445484161377,1.503451228141785,0.8337204456329346,0.9126139283180236,0.7692660689353943,0.6000000238418579,0.0,2.155991554260254,0.0,0.0,4.474913597106934,0.3530653119087219,0.0,0.3503175377845764,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.1849164366722107,-5.520722389221191
LSKKMLROJYDKDT-UHFFFAOYSA-N,LSKKMLROJYDKDT,CCc1nc2sc3c(=O)[nH]cnc3c2c2c1CSC(C)(C)C2,geom_drugs,True,batch6,-3.7822458744049072,0.1949632465839386,5.001292705535889,5.7417120933532715,1.9886705875396729,1.010437250137329,0.7609166502952576,0.468513935804367,0.4545454680919647,0.0,2.197870969772339,0.0,0.0,2.9550743103027344,0.618517279624939,0.0,1.0,0.0,0.0,1.0,7.0,3.0,1.0,0.0,1.0,-3.7822458744049072
LSQGCHAXWDMUKT-UHFFFAOYSA-N,LSQGCHAXWDMUKT,O=C(NC1CC1)c1cccc(Oc2ccccc2)c1,geom_drugs,True,batch6,-5.90231466293335,0.2873813211917877,2.8309779167175293,3.392677068710327,1.4455296993255615,0.8545663356781006,1.0,1.0,0.6842105388641357,1.0,1.972985029220581,0.0,0.0,5.034126281738281,0.5109428763389587,0.0,0.8157311081886292,0.0,0.0,5.0,20.0,1.0,2.0,0.0,0.1490681767463684,-5.90231466293335
LSVZHDSVNYRWDQ-UHFFFAOYSA-N,LSVZHDSVNYRWDQ,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1cccc(Cl)c1,geom_drugs,True,batch6,-7.323575973510742,0.2836183309555053,1.259916067123413,1.440205454826355,2.9750704765319824,0.9157849550247192,1.0,1.0,0.8095238208770752,0.0,2.140889883041382,0.0,0.0262433905154466,1.7763203382492063,0.4802691340446472,0.0435596033930778,0.8294184803962708,1.0,0.2980128824710846,4.0,16.0,5.0,1.0,0.0,0.1378123462200164,-7.323575973510742
LTEZKQDRWIMWHA-UHFFFAOYSA-N,LTEZKQDRWIMWHA,COc1ccc(C)cc1NC(=O)COC(C)=O,geom_drugs,True,batch6,-4.283735752105713,0.3247443735599518,3.035585641860962,3.658830165863037,1.605722188949585,0.7824802994728088,0.9271582961082458,0.6719930768013,0.6470588445663452,1.0,2.0158064365386963,0.0,0.0167333222925663,1.2882617712020874,0.6949798464775085,0.0417244769632816,0.925726056098938,0.0,0.0,6.0,13.0,4.0,3.0,0.0617333315312862,0.1490423679351806,-4.283735752105713
LTGPLPDAYODTGM-UHFFFAOYSA-N,LTGPLPDAYODTGM,O=C(NN=C1CCCCCC1)c1ccc(Br)o1,geom_drugs,True,batch6,-5.09859561920166,0.3195206820964813,3.289630174636841,3.7174832820892334,1.3566898107528689,0.8240000009536743,1.0,0.9751774072647096,0.6470588445663452,0.0,2.3988373279571533,0.0,0.0087534952908754,5.1531782150268555,0.2367836833000183,0.0454370006918907,0.521260142326355,0.0,0.0,9.0,21.0,2.0,0.0,0.0,0.135320782661438,-5.09859561920166
LTKPNVIOJXXSDI-UHFFFAOYSA-N,LTKPNVIOJXXSDI,O=C(Cc1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-5.324361801147461,0.2485738396644592,1.0720465183258057,2.633413553237915,2.9523720741271973,1.0181505680084229,1.0,1.0,0.6521739363670349,1.0,2.0469117164611816,0.0,0.009925665333867,3.7545151710510254,0.6333818435668945,0.0107187610119581,0.4780510067939758,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1413148641586303,-5.324361801147461
LTUSKTNXBBMQAS-UHFFFAOYSA-N,LTUSKTNXBBMQAS,O=C(Nc1ccccc1)C1C(c2ccccc2)C1(Cl)Cl,geom_drugs,True,batch6,-4.887613773345947,0.2038467228412628,3.828224658966065,4.565196514129639,1.7438135147094729,0.9350824356079102,0.7893974184989929,0.6460495591163635,0.449999988079071,1.0,1.9569543600082395,0.0,0.0,4.562514305114746,0.2001660764217376,0.0,0.4847757518291473,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.150785818696022,-4.887613773345947
LTYRDPMOZHAWTD-UHFFFAOYSA-N,LTYRDPMOZHAWTD,CCC(C)Nc1cc(C)c(C#N)c2nc3ccccc3n12,geom_drugs,True,batch6,-4.321079254150391,0.2382002919912338,4.392372131347656,5.01112174987793,1.5068262815475464,0.9551541209220886,0.9042982459068298,0.6938678622245789,0.523809552192688,0.0,2.2098259925842285,0.0,0.0,4.7781267166137695,0.370076835155487,0.0,1.0,0.0,0.0,2.0,11.0,3.0,1.0,0.0,0.1633703559637069,-4.321079254150391
LUAUXOKBYPFMSW-UHFFFAOYSA-N,LUAUXOKBYPFMSW,CCOC(=O)c1c(C)[nH]c(C)c1-c1ccccc1OC,geom_drugs,True,batch6,-4.795802593231201,0.2656237185001373,3.2319352626800537,3.5222556591033936,1.5721092224121094,0.9350537657737732,1.0,1.0,0.699999988079071,1.0,1.888924479484558,0.0,0.0202650893479585,2.4524693489074707,0.0,0.0466068424284458,0.5604026317596436,0.0,0.0,12.0,20.0,3.0,3.0,0.0,0.1917130053043365,-4.795802593231201
LUBQQOLNVIEZBA-UHFFFAOYSA-N,LUBQQOLNVIEZBA,O=C(CNC(=O)c1cccs1)c1ccc(F)cc1,geom_drugs,True,batch6,-5.698479175567627,0.3449369966983795,1.9983141422271729,2.051224708557129,2.565598487854004,0.7831110954284668,1.0,0.8195165395736694,0.7222222089767456,0.0,2.4789650440216064,0.0,0.0,2.850860834121704,0.0,0.0,0.4582619667053222,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.154624342918396,-5.698479175567627
LUINDDOUWHRIPW-UHFFFAOYSA-N,LUINDDOUWHRIPW,COc1cc2c(CCNC(C)=O)c[nH]c2cc1Cl,geom_drugs,True,batch6,-6.434371471405029,0.2829599678516388,3.3574492931365967,3.215965986251831,1.0549471378326416,0.844530463218689,1.0,0.9070757627487184,0.6666666865348816,2.0,1.8354334831237793,0.0,0.0,5.480586051940918,0.7516074180603027,0.0,0.683560848236084,0.0,0.0,9.0,16.0,2.0,3.0,0.0,0.2260205596685409,-6.434371471405029
LULHVGICRDFCII-UHFFFAOYSA-N,LULHVGICRDFCII,COc1cc(C)c(CNc2cccc(C)c2)cc1C,geom_drugs,True,batch6,-5.593868732452393,0.2576780021190643,3.2304916381835938,4.421431064605713,2.423128843307495,0.9304085969924928,1.0,0.9970521926879884,0.5789473652839661,1.0,1.9393635988235471,0.0,0.0,1.9379279613494873,0.8480703830718994,0.0,1.0,0.0,0.0,3.0,20.0,1.0,1.0,0.0,0.1457735151052475,-5.593868732452393
LUNPXWMWSAVMIQ-UHFFFAOYSA-N,LUNPXWMWSAVMIQ,CCNc1nc(Oc2ccc(F)cc2)cc(C(F)(F)F)n1,geom_drugs,True,batch6,-5.054492473602295,0.2867455184459686,3.244148015975952,4.269832611083984,2.102753162384033,0.8557992577552795,1.0,0.8183004260063171,0.6190476417541504,1.0,1.8953511714935305,0.0,4.921330037177541e-05,7.566423416137695,0.1348567456007003,0.0115648368373513,0.3709780573844909,0.0,0.0,1.0,14.0,3.0,2.0,0.0,0.1700875014066696,-5.054492473602295
LUZUAYAKZLCOCQ-UHFFFAOYSA-N,LUZUAYAKZLCOCQ,COC1=CC(=O)C(O)=CC1=CC=Cc1ccccc1,geom_drugs,True,batch6,-4.991943836212158,0.29063281416893,0.2387785464525222,1.583411693572998,3.25858473777771,0.8486308455467224,1.0,1.0,0.8421052694320679,1.0,2.0723226070404053,0.0,0.0,6.152252674102783,0.0,0.0,0.3887290954589844,0.0,0.0,8.0,24.0,2.0,1.0,0.0,0.1831312477588653,-4.991943836212158
LVATUHXCUVGRKS-UHFFFAOYSA-N,LVATUHXCUVGRKS,COc1ccc(COc2cccnc2N)cc1,geom_drugs,True,batch6,-5.34080696105957,0.3625546097755432,2.3742241859436035,3.6905550956726074,2.8725926876068115,0.7677419185638428,1.0,0.8973469734191895,0.6470588445663452,0.0,2.1942033767700195,0.0,0.012292681261897,5.784899711608887,0.2303311228752136,0.1306573152542114,0.2448391169309616,0.0,0.0,3.0,18.0,2.0,2.0,0.0,0.1033313497900962,-5.34080696105957
LVPCQBQMMCCPAO-UHFFFAOYSA-N,LVPCQBQMMCCPAO,Cc1cc(Cc2ccc([N+](=O)[O-])cc2)c(C)cn1,geom_drugs,True,batch6,-5.361927509307861,0.3965193629264831,1.0391470193862915,2.622021198272705,2.944091320037842,0.8094910383224487,1.0,1.0,0.8333333134651184,0.0,2.311814546585083,0.0,0.1580003798007965,3.5837953090667725,0.5671234130859375,0.1639271527528762,0.2282709032297134,0.0,0.0,6.0,25.0,1.0,0.0,0.0,0.3737904727458954,-5.361927509307861
LVWNWKJWEOCQGC-UHFFFAOYSA-N,LVWNWKJWEOCQGC,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch6,-6.04670524597168,0.2572433054447174,1.6874405145645142,2.7858188152313232,3.176783800125122,0.960946261882782,1.0,1.0,0.7142857313156128,1.0,1.718372821807861,0.0,0.0137450601905584,5.751180171966553,0.0,0.139904037117958,0.6716877818107605,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.1312164664268493,-6.04670524597168
LVYIHIWNCGZDGT-UHFFFAOYSA-N,LVYIHIWNCGZDGT,CCC1CCCCN1C(=O)CCn1ccnc1,geom_drugs,True,batch6,-6.960331439971924,0.3763262629508972,0.1867446005344391,1.7078659534454346,3.2737348079681396,0.848372757434845,1.0,1.0,1.0,1.0,1.8264834880828855,0.0,0.1901087164878845,3.4934604167938232,0.6408401131629944,0.1942460834980011,0.4722903668880462,0.0,0.0,11.0,32.0,4.0,1.0,0.0,0.1900687515735626,-6.960331439971924
LWTBUSKGBRAQIA-UHFFFAOYSA-N,LWTBUSKGBRAQIA,Cc1ccccc1NC(=O)COc1ccccc1C,geom_drugs,True,batch6,-5.207387924194336,0.2770797610282898,2.329184293746948,3.4498181343078613,1.9672057628631592,0.8753834962844849,1.0,0.9970521926879884,0.6842105388641357,1.0,2.0131590366363525,0.0,0.0,3.3846664428710938,0.4761521816253662,0.0,0.4597522318363189,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1574406921863556,-5.207387924194336
LXCHXBMLVWLBGA-OUKQBFOZSA-N,LXCHXBMLVWLBGA,C(=C\c1nc(N2CCCC2)c2ccccc2n1)/c1ccccc1,geom_drugs,True,batch6,-4.500690937042236,0.252803236246109,3.816882848739624,4.320554256439209,1.5522031784057615,1.0283584594726562,1.0,0.9192217588424684,0.52173912525177,1.0,1.7269034385681152,0.0,0.0209189932793378,4.954308986663818,0.0,0.0903060883283615,0.5467016696929932,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.1479584127664566,-4.500690937042236
LXFJUBBVCGEBBW-UHFFFAOYSA-N,LXFJUBBVCGEBBW,Nc1ccc2c(c1Cl)C(=O)c1ccc(N)c(Cl)c1C2=O,geom_drugs,True,batch6,-3.87920880317688,0.2843607664108276,4.076638698577881,2.883139133453369,1.228672742843628,0.8475985527038574,0.9725931882858276,0.8033018708229065,0.6000000238418579,1.0,2.038388729095459,0.0,0.0,3.871781826019287,0.6787403225898743,0.0,0.4308961927890777,0.0,0.0,3.0,12.0,2.0,2.0,0.2181666642427444,0.2567973732948303,-3.87920880317688
LXMTXTWDKWLXOJ-UHFFFAOYSA-N,LXMTXTWDKWLXOJ,O=S(=O)(NCc1cccnc1)c1ccc(Cl)s1,geom_drugs,True,batch6,-5.540395736694336,0.3385454416275024,0.6582333445549011,2.170306921005249,3.233313798904419,0.7914838790893555,1.0,0.8195165395736694,0.8235294222831726,0.0,2.3949081897735596,0.0,0.0,2.7423555850982666,0.0,0.0,0.7183749079704285,0.0,0.0,5.0,15.0,3.0,0.0,0.0,0.2486096918582916,-5.540395736694336
LXNQITSPGGEHPV-MBMBEWJWSA-N,LXNQITSPGGEHPV,C[C@@]12CCC3[C@@](CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]34C)(C[C@H]1O)C2,geom_drugs,True,batch6,-5.322012424468994,0.2502073943614959,3.1608822345733643,2.1822402477264404,1.722305417060852,1.156071662902832,1.0,1.0,0.6521739363670349,0.0,2.1328201293945312,0.0,0.0,2.767815351486206,0.6531927585601807,0.0,1.0,0.0,0.0,17.0,33.0,1.0,1.0,0.0,0.1593322604894638,-5.322012424468994
LXTHSKYCMOLNLE-UHFFFAOYSA-N,LXTHSKYCMOLNLE,COc1ccc(C2Nc3ccccc3C(=O)N2C2CCCCC2)cc1,geom_drugs,True,batch6,-5.885459899902344,0.250272661447525,3.866255044937134,4.497607231140137,1.7539383172988892,1.1448888778686523,1.0,0.9929835200309752,0.5600000023841858,0.0,2.129561185836792,0.0,0.0,3.705310344696045,0.2745475471019745,0.0,1.0,0.0,0.0,7.0,18.0,3.0,2.0,0.0,0.422514408826828,-5.885459899902344
LXWGFYRUAGBBNK-NEPJUHHUSA-N,LXWGFYRUAGBBNK,CC(=O)O[C@H]1CSC[C@H]1NC(=O)c1ccccc1,geom_drugs,True,batch6,-5.099826812744141,0.240097165107727,3.7288780212402344,4.979601860046387,2.3273041248321533,0.8469390869140625,0.7893974184989929,0.6460495591163635,0.5,1.0,1.8140811920166016,0.0,0.0025840634480118,6.538804531097412,0.3160225749015808,0.0419411398470401,0.7582067847251892,0.0,0.0,3.0,12.0,2.0,0.0,0.0,0.1800390928983688,-5.099826812744141
LXXLJUCHPKCHCN-UHFFFAOYSA-O,LXXLJUCHPKCHCN,O=C(NCC[NH+]1CCCC1)c1ccc(Br)cc1,geom_drugs,True,batch6,-5.858126640319824,0.3275290429592132,0.4997112154960632,2.1575710773468018,3.189274549484253,0.8553691506385803,1.0,1.0,0.8823529481887817,0.0,2.266233444213867,0.0,0.0679485127329826,3.917388677597046,0.2788455188274383,0.1545564085245132,1.0,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.1346692740917205,-5.858126640319824
LYAFPRADHVEKKQ-SXGWCWSVSA-N,LYAFPRADHVEKKQ,Cn1cc(/C=N\NC(=O)c2cccs2)c2ccccc21,geom_drugs,True,batch6,-4.7759809494018555,0.2785679399967193,3.464103937149048,4.526730060577393,2.510411500930786,0.8871684670448303,0.986270546913147,0.6938678622245789,0.6000000238418579,0.0,2.270219564437866,0.0,0.0,3.473524808883667,0.0,0.0,0.1313329041004181,0.0,0.0,4.0,11.0,3.0,1.0,0.0,0.2650493681430816,-4.7759809494018555
LYJVIKGETNIJGO-PEZBUJJGSA-O,LYJVIKGETNIJGO,CC(=O)/C(=N/Nc1ccccc1C)[NH+]1CCOCC1,geom_drugs,True,batch6,-5.1392011642456055,0.2753061354160309,3.197172164916992,4.454733371734619,2.209556579589844,0.9050036072731018,1.0,0.8973469734191895,0.6315789222717285,0.0,2.163679599761963,0.0,0.0,6.282156467437744,0.1283525973558426,0.0,0.7201109528541565,0.0,0.0,8.0,18.0,3.0,0.0,0.0,0.1098376587033271,-5.1392011642456055
LYLBWAJKHAOCLX-UHFFFAOYSA-N,LYLBWAJKHAOCLX,Cc1ccc(CCNC(=O)NC(C)(C)C)cc1,geom_drugs,True,batch6,-5.392148494720459,0.2678064107894897,3.477508306503296,4.612911224365234,3.030834674835205,0.875297486782074,1.0,0.949233889579773,0.5882353186607361,2.0,2.0019140243530273,0.0,0.0015280119841918,6.453083038330078,0.049675103276968,0.0430667735636234,0.4223678708076477,0.0,0.0,6.0,20.0,1.0,0.0,0.0,0.1329513490200042,-5.392148494720459
LYOJZTBFUOPKBA-UHFFFAOYSA-N,LYOJZTBFUOPKBA,CCCC(C(=O)NC1=NCCS1)c1ccccc1,geom_drugs,True,batch6,-4.4697465896606445,0.2824121117591858,2.6133995056152344,3.8314661979675297,2.391096353530884,0.8861649036407471,1.0,0.8973469734191895,0.7222222089767456,0.0,2.192777633666992,0.0,0.0,3.0123915672302246,0.0,0.0,0.615598738193512,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.2188403606414795,-4.4697465896606445
LYPMYQFAMLMBLK-UHFFFAOYSA-N,LYPMYQFAMLMBLK,CC(C)C(O)(C#CCN1CCCCC1)C(C)C,geom_drugs,True,batch6,-6.5537824630737305,0.3069521188735962,1.4206724166870115,1.4724065065383911,2.7000322341918945,0.939068078994751,1.0,1.0,0.9411764740943908,0.0,2.2154693603515625,0.0,0.0920243561267852,4.399332523345947,0.5800302028656006,0.1318484246730804,0.216448500752449,0.0,0.0,14.0,35.0,2.0,2.0,0.0,0.2227935940027237,-6.5537824630737305
LYSBRRGPHIJPGG-UHFFFAOYSA-N,LYSBRRGPHIJPGG,O=C(O)c1ccccc1C(=O)Nc1ccccn1,geom_drugs,True,batch6,-4.117815017700195,0.3634620606899261,2.9860472679138184,4.344034194946289,2.2756831645965576,0.7536917328834534,0.9805635213851928,0.7198113203048706,0.6666666865348816,0.0,2.233933687210083,0.0,0.0,3.965567827224731,0.3361921310424804,0.0,0.3929573595523834,0.0,0.0,2.0,13.0,4.0,2.0,0.2572000026702881,0.5324456095695496,-4.117815017700195
LYTWDWCQUGSJLP-UHFFFAOYSA-N,LYTWDWCQUGSJLP,Cc1nc(SCc2ccc(Br)cc2)[nH]c(=O)c1C,geom_drugs,True,batch6,-5.633291721343994,0.2794742882251739,2.0399651527404785,3.4654948711395264,2.767637252807617,0.8702222108840942,1.0,0.9484381675720216,0.7222222089767456,1.0,1.8895705938339231,0.0,0.0,6.859013557434082,0.0,0.0,0.2680814564228058,0.0,0.0,2.0,17.0,2.0,0.0,0.0,0.1297996044158935,-5.633291721343994
LZEXAXRBGRAXMT-UHFFFAOYSA-N,LZEXAXRBGRAXMT,CCNC(=O)C(Sc1ccccc1)c1ccccc1,geom_drugs,True,batch6,-4.89995813369751,0.2397278100252151,3.711230754852295,4.040235996246338,1.3884568214416504,0.918681025505066,0.915166199207306,0.7716982960700989,0.5263158082962036,1.0,1.8498353958129885,0.0,0.0,4.24647331237793,0.4197567105293274,0.0,0.726389467716217,0.0,0.0,7.0,15.0,1.0,1.0,0.0,0.1965859830379486,-4.89995813369751
LZGBONBIPINSCH-UHFFFAOYSA-N,LZGBONBIPINSCH,O=C(NCc1cccnc1)Nc1ccc(F)cc1F,geom_drugs,True,batch6,-5.9861016273498535,0.3470549285411834,0.4954044222831726,1.92480731010437,3.340965986251831,0.7946666479110718,1.0,1.0,0.7894737124443054,0.0,2.3366260528564453,0.0,0.0242113936692476,1.6802114248275757,0.4427072405815124,0.0431318879127502,0.7429484724998474,0.0,0.0,1.0,18.0,3.0,2.0,0.0,0.1703373491764068,-5.9861016273498535
LZLBTHDABYEIBC-UHFFFAOYSA-N,LZLBTHDABYEIBC,Cc1ccc(NC(=O)Nn2cnnc2)c(C)c1,geom_drugs,True,batch6,-6.248946666717529,0.3687872588634491,2.1058552265167236,3.2408361434936523,2.819308042526245,0.7512544989585876,1.0,0.8973469734191895,0.7058823704719543,1.0,1.9502991437911987,0.0,0.018879123032093,3.9347174167633057,0.0,0.0432136431336402,0.5570074319839478,0.0,0.0,3.0,18.0,3.0,1.0,0.0986666679382324,0.1431979387998581,-6.248946666717529
LZNFAQMNKBRVMV-UHFFFAOYSA-N,LZNFAQMNKBRVMV,CN(CCc1ccccn1)Cc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch6,-5.56365442276001,0.3076742887496948,3.5703580379486084,4.257693290710449,1.5425775051116943,0.9372329711914062,1.0,0.94516521692276,0.6315789222717285,0.0,2.1706504821777344,0.0,0.09266347438097,4.343508243560791,0.4687193036079407,0.1284933537244796,0.9516612887382508,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1354000121355056,-5.56365442276001
MAEIOALPVSLSSF-UHFFFAOYSA-N,MAEIOALPVSLSSF,S=C(NC1CCCCC1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,-6.134383678436279,0.2526460587978363,2.135671854019165,1.4333643913269043,2.8408164978027344,1.0411756038665771,1.0,1.0,0.7142857313156128,0.0,2.107764482498169,0.0,0.0,2.774754285812378,0.6466928124427795,0.0,0.5473886728286743,0.0,0.0,9.0,22.0,4.0,3.0,0.0,0.1161089092493057,-6.134383678436279
MAHHEUJIITYGOD-UHFFFAOYSA-N,MAHHEUJIITYGOD,CC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2,geom_drugs,True,batch6,-5.848548412322998,0.2667886018753052,3.938010454177856,4.5603861808776855,1.6566931009292605,0.8361290097236633,0.8754252195358276,0.8195165395736694,0.5263158082962036,1.0,2.0038373470306396,0.0,0.0,5.885008811950684,0.0,0.0,0.4937541782855987,0.0,0.0,3.0,15.0,1.0,0.0,0.0266666673123836,0.2483691424131393,-5.848548412322998
MAKAUYWKQYUZPW-UHFFFAOYSA-N,MAKAUYWKQYUZPW,O=C(NCc1ccccc1)c1c(Cl)nc(Cl)c(Cl)c1Cl,geom_drugs,True,batch6,-5.3802313804626465,0.2670252919197082,2.0203638076782227,3.3944475650787354,2.5533664226531982,0.932960569858551,1.0,1.0,0.75,0.0,2.3450942039489746,0.0,0.0,3.1737499237060547,0.0,0.0,0.7359450459480286,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.1799010634422302,-5.3802313804626465
MAPCDSWAEFTVIT-UHFFFAOYSA-N,MAPCDSWAEFTVIT,CC1CC1C(=O)Nc1ccc(-c2ccccc2)cc1,geom_drugs,True,batch6,-5.199172019958496,0.2743928730487823,0.7917930483818054,1.3179106712341309,3.1167659759521484,0.8814623951911926,1.0,1.0,0.7368420958518982,1.0,1.976938009262085,0.0,0.0,4.243531227111816,0.2952205538749695,0.0,0.4945004284381866,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1330956369638443,-5.199172019958496
MAXFUVUCUOOQKX-UHFFFAOYSA-N,MAXFUVUCUOOQKX,Fc1cccc(NC(=S)NCCc2ccccc2)c1,geom_drugs,True,batch6,-5.35678243637085,0.2729950547218323,4.180054187774658,5.207140922546387,2.818781852722168,0.8847598433494568,1.0,0.8973469734191895,0.5789473652839661,1.0,2.08964204788208,0.0,0.0,5.486664772033691,0.1508501917123794,0.0,0.7415146827697754,0.0,0.0,4.0,18.0,1.0,0.0,0.0,0.3265877664089203,-5.35678243637085
MAZQRAQBFNFFGC-UHFFFAOYSA-N,MAZQRAQBFNFFGC,Cc1cc(C)c(S(=O)(=O)Nc2ccccn2)c(C)c1,geom_drugs,True,batch6,-4.693108558654785,0.2509787976741791,3.774705171585083,5.027984619140625,2.1780130863189697,0.8851039409637451,0.91250878572464,0.6201061010360718,0.5789473652839661,1.0,1.9119468927383425,0.0,0.0,4.661691188812256,0.283388614654541,0.0,0.2808479368686676,0.0,0.0,5.0,11.0,3.0,0.0,0.0,0.1427898705005645,-4.693108558654785
MBBJQTSNKDFMDU-UHFFFAOYSA-N,MBBJQTSNKDFMDU,O=C(c1n[nH]c(=O)c2ccccc12)N1CCOCC1,geom_drugs,True,batch6,-6.031240463256836,0.3173233568668365,2.7658746242523193,4.0295939445495605,2.2534403800964355,0.8067957162857056,1.0,0.8973469734191895,0.7368420958518982,1.0,1.7127021551132202,0.0,0.0,3.2707715034484863,0.4365779757499695,0.0,0.572041928768158,0.0,0.0,4.0,17.0,5.0,2.0,0.2123611122369766,0.170948788523674,-6.031240463256836
MBUVEWMHONZEQD-UHFFFAOYSA-O,MBUVEWMHONZEQD,C[NH+]1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,geom_drugs,True,batch6,-5.5022292137146,0.3078713715076446,3.6780478954315186,3.0171875953674316,1.1865184307098389,1.266035795211792,1.0,1.0,0.5555555820465088,0.0,2.190934181213379,0.0,0.1285798251628875,2.88710880279541,0.633876383304596,0.1317656636238098,1.0,0.0,0.0,5.0,25.0,4.0,1.0,0.0,0.1490276753902435,-5.5022292137146
MCEZLRUOGAVHFQ-UHFFFAOYSA-N,MCEZLRUOGAVHFQ,c1ccc(Oc2cccc(CN3CCCCC3)c2)cc1,geom_drugs,True,batch6,-6.058508396148682,0.3151572644710541,1.3063840866088867,0.8617179989814758,2.25099515914917,0.953949809074402,1.0,1.0,0.800000011920929,1.0,1.9825934171676636,0.0,0.1395538002252578,3.259024858474731,0.8307287693023682,0.1396754086017608,1.0,0.0,0.0,7.0,24.0,2.0,2.0,0.0,0.1900670826435089,-6.058508396148682
MCJZKLMMCDJYFD-UHFFFAOYSA-O,MCJZKLMMCDJYFD,C[NH+](C)CC#CCOC(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,-3.1228480339050293,0.2436479926109314,3.903337240219116,5.108250141143799,2.142854690551758,1.0254909992218018,1.0,0.9929835200309752,0.5714285969734192,1.0,1.974799871444702,0.0,0.0001528202410554,8.174720764160156,0.0,0.1486531198024749,0.5625147819519043,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1290629655122757,-3.1228480339050293
MCKNEKIYWFXGCV-CMDGGOBGSA-N,MCKNEKIYWFXGCV,Cc1ccc(CNC(=O)/C=C/c2cccs2)cc1,geom_drugs,True,batch6,-5.309250354766846,0.295890599489212,2.2287983894348145,3.1245486736297607,3.0353684425354004,0.8573763370513916,1.0,1.0,0.7222222089767456,0.0,2.10555648803711,0.0,0.0,3.828986406326294,0.0,0.0,1.0,0.0,0.0,4.0,22.0,2.0,0.0,0.0,0.1320258975028991,-5.309250354766846
MCLUEMCCJSTHSD-UHFFFAOYSA-N,MCLUEMCCJSTHSD,CC(C)(C)C(=O)NC(=S)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch6,-4.633544445037842,0.2569588124752044,2.063523292541504,2.8603405952453613,2.0703494548797607,0.912143349647522,1.0,0.845880389213562,0.699999988079071,2.0,1.8666577339172363,0.0,0.0089181195944547,2.3424391746520996,0.7117726802825928,0.010718141682446,0.3706210255622864,0.0,0.0,6.0,15.0,2.0,2.0,0.0,0.299744039773941,-4.633544445037842
MCSJVIRIPKYNJI-UHFFFAOYSA-N,MCSJVIRIPKYNJI,CCc1ccccc1N1CN(Cc2ccco2)CNC1=S,geom_drugs,True,batch6,-5.295632362365723,0.2909917533397674,3.061443567276001,4.164935111999512,2.48264741897583,0.9891899824142456,1.0,0.8495286703109741,0.5714285969734192,0.0,2.125546932220459,0.0,0.075746864080429,2.879528760910034,0.0,0.1554337739944458,0.757640540599823,0.0,0.0,3.0,18.0,4.0,2.0,0.0,0.0784895420074462,-5.295632362365723
MDBWIEUHELXSEL-UHFFFAOYSA-N,MDBWIEUHELXSEL,O=C1CC(NC(=O)c2ccc(Cl)cc2)C(=O)N1,geom_drugs,True,batch6,-5.308455944061279,0.3407536447048187,3.270582437515259,2.633450508117676,2.7192580699920654,0.7329892516136169,0.8630052804946899,0.520400881767273,0.6470588445663452,1.0,2.0747101306915283,0.0,0.0,2.573218822479248,0.6419028639793396,0.0,0.5022221803665161,0.0,0.0,7.0,9.0,5.0,1.0,0.25450000166893,0.2204551249742508,-5.308455944061279
MDFBXDMDZYCXIT-UHFFFAOYSA-N,MDFBXDMDZYCXIT,CSc1nc(Cl)cc(Nc2ccccc2N)n1,geom_drugs,True,batch6,-5.388542175292969,0.2883532345294952,3.9645681381225586,2.8263185024261475,1.3436706066131592,0.7925447821617126,0.882423460483551,0.6201061010360718,0.5882353186607361,2.0,1.794115662574768,0.0,0.0,5.124711036682129,0.7872425317764282,0.0,0.1672286540269851,2.0,0.8614256381988525,7.0,11.0,3.0,2.0,0.0478749983012676,0.1064003854990005,-5.388542175292969
MDJBFHMSAURJPH-UHFFFAOYSA-N,MDJBFHMSAURJPH,COc1ccc(NC2=NC(C)(CO)CS2)cc1,geom_drugs,True,batch6,-5.94990873336792,0.3261913061141968,2.707192897796631,3.872798204421997,3.1735310554504395,0.8156558871269226,1.0,0.7716982960700989,0.7058823704719543,1.0,1.6279618740081787,0.0,0.0334207415580749,4.663081645965576,0.1670670360326767,0.114145740866661,0.4058132469654083,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1555664986371994,-5.94990873336792
MDMGXNAXOWLMAY-UHFFFAOYSA-N,MDMGXNAXOWLMAY,COc1ccccc1OCCNC1CCCC1,geom_drugs,True,batch6,-5.611640453338623,0.3661539554595947,1.4296457767486572,2.982654094696045,2.6345419883728027,0.8493763208389282,1.0,1.0,0.8235294222831726,0.0,2.292834758758545,0.0,0.1465270072221756,3.1848721504211426,0.6210840344429016,0.1465353965759277,1.0,0.0,0.0,6.0,24.0,3.0,3.0,0.0,0.1688191294670105,-5.611640453338623
MDNGJPXNRGKQMM-UHFFFAOYSA-N,MDNGJPXNRGKQMM,CC1(C)NC(=O)N(c2ccccc2Cl)C1(C)NO,geom_drugs,True,batch6,-8.422886848449707,0.2765829265117645,1.2299225330352783,2.7246477603912354,2.7781248092651367,0.853792130947113,1.0,1.0,1.0,3.0,1.564059138298035,0.0,0.0195230860263109,2.617037057876587,0.1002725064754486,0.0425085946917533,0.6350273489952087,0.0,0.0,8.0,23.0,5.0,1.0,0.0766666680574417,0.54684978723526,-8.422886848449707
MDOIIYGQVCFJMK-UHFFFAOYSA-N,MDOIIYGQVCFJMK,O=C(c1ccco1)N1CCN=C1SCc1ccc(F)cc1,geom_drugs,True,batch6,-5.775774955749512,0.2905175685882568,0.8773953318595886,1.370703935623169,3.198195219039917,0.9190537929534912,1.0,1.0,0.761904776096344,0.0,2.2557668685913086,0.0,0.0437591820955276,1.5959261655807495,0.5370854139328003,0.0832597091794014,1.0,0.0,0.0,6.0,18.0,4.0,0.0,0.0,0.5078504681587219,-5.775774955749512
MDRZZFBPVFJTIQ-UHFFFAOYSA-N,MDRZZFBPVFJTIQ,Cc1occc1C(=O)Nc1ccccc1C(=O)O,geom_drugs,True,batch6,-3.78003191947937,0.3258973658084869,3.558542490005493,4.112947463989258,1.6642682552337646,0.7583369016647339,0.8453060984611511,0.6460495591163635,0.5555555820465088,0.0,2.269754409790039,0.0,0.0,3.552908420562744,0.0,0.0,0.7597869634628296,0.0,0.0,3.0,11.0,3.0,4.0,0.1953999996185302,0.1328086256980896,-3.78003191947937
MDXBFBULXUNZSA-UHFFFAOYSA-N,MDXBFBULXUNZSA,N#Cc1ccccc1NC(=S)NC(=O)C1CCC1,geom_drugs,True,batch6,-4.458489418029785,0.2994273006916046,3.42138671875,3.445101737976074,0.9571857452392578,0.8304229378700256,0.9918574690818788,0.6938678622245789,0.6666666865348816,1.0,1.9096219539642336,0.0,0.0,5.294941425323486,0.527061402797699,0.0,0.3606167137622833,0.0,0.0,9.0,11.0,3.0,2.0,0.0615000016987323,0.1608697474002838,-4.458489418029785
MEGBMMBSVBVXHN-UHFFFAOYSA-N,MEGBMMBSVBVXHN,CC1CN(C(=O)Nc2ccc(Br)cc2Cl)CC(C)O1,geom_drugs,True,batch6,-6.250567436218262,0.2865528464317322,1.227784276008606,2.737247943878174,3.0129005908966064,0.9316989183425904,1.0,1.0,0.8421052694320679,0.0,2.326801300048828,0.0,0.0426828674972057,3.3320584297180176,0.408042699098587,0.0428693667054176,0.8148479461669922,0.0,0.0,1.0,20.0,3.0,2.0,0.0,0.1406761109828949,-6.250567436218262
MEJUVKDBEDNEBI-UHFFFAOYSA-N,MEJUVKDBEDNEBI,Cc1ccnc(NC(=S)NC(=O)c2cccs2)c1,geom_drugs,True,batch6,-5.0321197509765625,0.2818453013896942,3.76531434059143,4.623076438903809,3.0847063064575195,0.8253189921379089,0.9084870219230652,0.6719930768013,0.5555555820465088,1.0,1.9893946647644043,0.0,0.0,7.109193325042725,0.06537776440382,0.0,0.6230825185775757,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.1514034122228622,-5.0321197509765625
MEXWLXPWXPJGNT-UHFFFAOYSA-O,MEXWLXPWXPJGNT,[NH3+]CCc1nnc(SCc2ccc(F)cc2)o1,geom_drugs,True,batch6,-5.518179893493652,0.365071952342987,1.3366228342056274,1.4010968208312988,2.720351457595825,0.7783799171447754,1.0,0.94516521692276,0.8823529481887817,0.0,2.221590518951416,0.0,0.0365718230605125,4.977330684661865,0.0,0.1611202955245971,1.0,0.0,0.0,6.0,18.0,4.0,1.0,0.109333336353302,0.1515756696462631,-5.518179893493652
MFCCZIQFWPIGRU-UHFFFAOYSA-N,MFCCZIQFWPIGRU,S=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch6,-5.250551700592041,0.3015888631343841,3.66185998916626,4.557021617889404,2.8281452655792236,1.068673849105835,1.0,1.0,0.5909090638160706,0.0,2.399892807006836,0.0,0.1112696230411529,2.5084104537963867,0.725484311580658,0.1254027187824249,1.0,0.0,0.0,3.0,25.0,2.0,2.0,0.0,0.1422470510005951,-5.250551700592041
MFHUNQJYZGSETA-UHFFFAOYSA-N,MFHUNQJYZGSETA,O=C(Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCCC1,geom_drugs,True,batch6,-6.116544723510742,0.2371948659420013,4.5180745124816895,3.760040760040283,-0.1571233421564102,0.9023655652999878,0.8336142897605896,0.7721186280250549,0.523809552192688,1.0,1.9132126569747925,0.0,0.0279286801815032,3.998211622238159,0.465214341878891,0.0327511988580226,0.9002577662467957,0.0,0.0,5.0,14.0,1.0,2.0,0.0,0.2746938169002533,-6.116544723510742
MFRYUZBSBKMKLG-UHFFFAOYSA-N,MFRYUZBSBKMKLG,Cc1cccc(NC(=O)CN2CCCCCC2)c1,geom_drugs,True,batch6,-5.652186393737793,0.3048427402973175,1.1210930347442627,2.4119224548339844,3.1389381885528564,0.8953978419303894,1.0,1.0,0.8333333134651184,0.0,2.212190628051758,0.0,0.0579473637044429,3.741863250732422,0.0,0.1247218698263168,0.9472451210021972,0.0,0.0,3.0,22.0,3.0,2.0,0.0,0.1504997014999389,-5.652186393737793
MFVRTVRJXLTWFP-UHFFFAOYSA-N,MFVRTVRJXLTWFP,CC(=O)c1ccc(N=c2scc(C)n2C(C)C)cc1,geom_drugs,True,batch6,-6.059828281402588,0.2874926924705505,1.632041335105896,2.7754554748535156,2.8339052200317383,0.9253333210945128,1.0,0.9670400023460388,0.7894737124443054,0.0,2.306126594543457,0.0,0.0410171635448932,3.7978320121765137,0.0,0.0897016003727912,0.1063932701945304,0.0,0.0,4.0,17.0,3.0,0.0,0.0,0.1413439065217971,-6.059828281402588
MGFAUJMDUGNMKL-UHFFFAOYSA-N,MGFAUJMDUGNMKL,O=C(CN1CCCC1=O)NCCc1ccccc1,geom_drugs,True,batch6,-5.8786940574646,0.3003765344619751,1.630854606628418,3.0240354537963867,2.670391798019409,0.8490896224975586,1.0,1.0,0.7777777910232544,0.0,2.3237056732177734,0.0,0.0,2.955869674682617,0.6275697946548462,0.0,1.0,0.0,0.0,3.0,21.0,4.0,2.0,0.0,0.1437799781560897,-5.8786940574646
MGKDBNRNMYBWCF-UHFFFAOYSA-N,MGKDBNRNMYBWCF,Cc1cc(NC(=O)c2nn(C)c(C)c2Br)no1,geom_drugs,True,batch6,-5.50832986831665,0.352264940738678,0.5504668354988098,1.7511656284332275,3.30639910697937,0.7737347483634949,1.0,0.9224947094917296,0.9411764740943908,0.0,2.357882261276245,0.0,0.0,2.526618719100952,0.0,0.0,0.621567964553833,0.0,0.0,2.0,16.0,6.0,2.0,0.2158333361148834,0.1995485872030258,-5.50832986831665
MGNASFRGYKAMPD-UHFFFAOYSA-N,MGNASFRGYKAMPD,O=C(CCl)Nc1ccc(N2CCCCCC2)cc1,geom_drugs,True,batch6,-5.824708938598633,0.2722351551055908,0.6606662273406982,2.1323673725128174,3.2442805767059326,0.8865950107574463,1.0,1.0,0.8333333134651184,1.0,1.8798645734786987,0.0,0.0,4.331094264984131,0.3870870471000671,0.0,0.2324770390987396,0.0,0.0,9.0,22.0,3.0,2.0,0.0,0.1403207331895828,-5.824708938598633
MGWXDNLELKPYNN-UHFFFAOYSA-N,MGWXDNLELKPYNN,CCC(NC(=O)C1CCCC1)c1ccc(C)cc1,geom_drugs,True,batch6,-5.513953685760498,0.2614426016807556,2.9029464721679688,2.034994840621948,2.374469757080078,0.916989266872406,1.0,1.0,0.7222222089767456,1.0,1.9785629510879517,0.0,0.0,3.5175957679748535,0.6881657838821411,0.0,0.5235369801521301,1.0,0.9979413151741028,8.0,23.0,2.0,1.0,0.0,0.1243413165211677,-5.513953685760498
MHDSNTIFOYTVRI-UHFFFAOYSA-N,MHDSNTIFOYTVRI,CCOC(=O)C1=C(C)NC(=NC)SC1c1ccccc1,geom_drugs,True,batch6,-2.7538933753967285,0.2708536088466644,3.274665355682373,2.291294574737549,1.429579257965088,0.9532903432846068,1.0,0.8973469734191895,0.699999988079071,1.0,2.0867841243743896,0.0,0.0408151373267173,3.433300495147705,0.5112549066543579,0.0413743145763874,0.3478204607963562,0.0,0.0,8.0,18.0,4.0,2.0,0.0,0.397594153881073,-2.7538933753967285
MHFBISFDLRWTLQ-UHFFFAOYSA-O,MHFBISFDLRWTLQ,N#CC(c1ccccc1)C1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch6,-5.406665802001953,0.2995025813579559,2.9867990016937256,4.271522045135498,2.643904209136963,1.060415744781494,1.0,1.0,0.5909090638160706,0.0,2.269676923751831,0.0,0.1060065180063247,2.356046438217163,0.7715713977813721,0.1266674250364303,1.0,0.0,0.0,11.0,28.0,1.0,1.0,0.0,0.1406812071800232,-5.406665802001953
MHHOOEQCZIIIGO-UHFFFAOYSA-N,MHHOOEQCZIIIGO,CCN(CC)C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch6,-5.883915424346924,0.2445514947175979,3.1422111988067627,3.664696216583252,1.7888013124465942,1.0125877857208252,1.0,1.0,0.7142857313156128,1.0,1.8211421966552737,0.0,0.0,2.1287786960601807,0.0,0.0,0.117834486067295,0.0,0.0,8.0,28.0,3.0,2.0,0.0,0.1971432417631149,-5.883915424346924
MHMCQYNXOUFOJL-UHFFFAOYSA-N,MHMCQYNXOUFOJL,COC(=O)c1sccc1NC(=O)c1ccc(C)o1,geom_drugs,True,batch6,-4.823714733123779,0.3380012512207031,2.6370537281036377,2.1840178966522217,1.908418893814087,0.7885017991065979,1.0,0.6938678622245789,0.7777777910232544,2.0,1.963084697723389,0.0,0.038217443972826,2.34203839302063,0.1676384508609771,0.0459390990436077,0.8698260188102722,1.0,0.4221885502338409,9.0,12.0,5.0,3.0,0.1423333287239074,0.292813777923584,-4.823714733123779
MHMPPZKIXAWTSO-UHFFFAOYSA-N,MHMPPZKIXAWTSO,CCOC(=O)c1c(Cc2ccc(Cl)cc2)c[nH]c1C,geom_drugs,True,batch6,-5.742623805999756,0.2619415819644928,2.8669610023498535,3.722524642944336,1.741976022720337,0.9008745551109314,1.0,1.0,0.7368420958518982,2.0,1.7296229600906372,0.0,0.0115305799990892,5.578423023223877,0.3895423412322998,0.0474286489188671,0.7853632569313049,0.0,0.0,2.0,19.0,2.0,2.0,0.0,0.1384210139513015,-5.742623805999756
MHOMMUILWJPQIV-UHFFFAOYSA-N,MHOMMUILWJPQIV,CN1CCN(C(N)=NC(=O)c2ccccc2)CC1,geom_drugs,True,batch6,-4.9729719161987305,0.3051930069923401,3.926721811294556,4.910881519317627,3.01227068901062,0.8469677567481995,1.0,0.7279486656188965,0.5555555820465088,0.0,2.118461847305298,0.0,0.0080538745969533,5.2633376121521,0.1853502094745636,0.0466951839625835,0.335204005241394,0.0,0.0,6.0,17.0,4.0,1.0,0.025733333081007,0.1051863208413124,-4.9729719161987305
MHYOJCCXXFOJOM-UHFFFAOYSA-N,MHYOJCCXXFOJOM,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(Cc2ccncc2)C1,geom_drugs,True,batch6,-5.095059871673584,0.3065151274204254,4.600106239318848,3.5554964542388916,0.3667362928390503,1.2155412435531616,1.0,1.0,0.4814814925193786,0.0,2.306225299835205,0.0,0.125491201877594,2.855895519256592,0.6189896464347839,0.1292615234851837,1.0,0.0,0.0,10.0,24.0,2.0,1.0,0.0,0.1681978106498718,-5.095059871673584
MIFHKOHVBCPEAO-UHFFFAOYSA-N,MIFHKOHVBCPEAO,CC1CCCN(C2(O)C(=O)Nc3c(C(F)(F)F)cccc32)C1,geom_drugs,True,batch6,-5.324928283691406,0.271133542060852,3.555569887161255,4.780191421508789,2.241503953933716,0.9472114443778992,0.981137752532959,0.8936986327171326,0.5909090638160706,1.0,1.9217609167099,0.0,0.0491622239351272,3.9918112754821777,0.3050623536109924,0.0575047060847282,0.2814224362373352,0.0,0.0,3.0,15.0,1.0,2.0,0.0,0.2557945251464844,-5.324928283691406
MIVYGARWDRAXLP-UHFFFAOYSA-N,MIVYGARWDRAXLP,CC1CCN(CCc2nc3ccccc3[nH]2)CC1,geom_drugs,True,batch6,-6.074082374572754,0.3344904780387878,2.8432347774505615,3.8714468479156494,2.276808261871338,0.873663067817688,1.0,0.8454599976539612,0.6666666865348816,0.0,2.1218292713165283,0.0,0.1036092266440391,4.193456649780273,0.4008044004440307,0.1326037496328354,1.0,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.1320769041776657,-6.074082374572754
MJBQPDVFYSPJBT-UHFFFAOYSA-N,MJBQPDVFYSPJBT,CSc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1,geom_drugs,True,batch6,-4.599081993103027,0.238607183098793,4.1550116539001465,5.354381084442139,2.545100450515747,0.9938638210296632,0.9289637207984924,0.6979365348815918,0.4761904776096344,0.0,2.311051845550537,0.0,0.0,4.856784343719482,0.3938331007957458,0.0,0.915906548500061,0.0,0.0,4.0,14.0,1.0,0.0,0.0,0.1968005448579788,-4.599081993103027
MJEMDNZLQPIJIE-UHFFFAOYSA-N,MJEMDNZLQPIJIE,Cc1ccc(NC2=NCC(=O)N2Cc2ccccc2)c(C)c1,geom_drugs,True,batch6,-5.247807025909424,0.2595217823982239,3.3977668285369873,4.537973880767822,2.365586519241333,0.9981935620307922,1.0,0.9970521926879884,0.5909090638160706,0.0,2.157012701034546,0.0,0.0080503299832344,5.202823638916016,0.1872426271438598,0.0438899807631969,0.3410713076591491,0.0,0.0,6.0,20.0,3.0,0.0,0.0,0.2065544873476028,-5.247807025909424
MJGRYXZSQLEYFL-UHFFFAOYSA-N,MJGRYXZSQLEYFL,O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccs1,geom_drugs,True,batch6,-6.051645278930664,0.2376080006361007,3.9462835788726807,4.579856872558594,1.43733549118042,1.0314265489578247,0.9688716530799866,0.8199369311332703,0.5416666865348816,1.0,1.896864414215088,0.0,0.004874154459685,2.434004783630371,0.0,0.0112884594127535,0.4638871550559997,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.2565551102161407,-6.051645278930664
MJHATJHPFWUYCD-UHFFFAOYSA-N,MJHATJHPFWUYCD,CNC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2,geom_drugs,True,batch6,-6.043740749359131,0.269583135843277,3.2413437366485596,3.920093297958374,1.6671767234802246,0.8699928522109985,1.0,0.8195165395736694,0.7222222089767456,2.0,1.732946753501892,0.0,0.0,4.823740005493164,0.203434944152832,0.0,0.6271471381187439,0.0,0.0,7.0,15.0,3.0,2.0,0.0,0.195275217294693,-6.043740749359131
MJKRQECPLJZNAK-UHFFFAOYSA-N,MJKRQECPLJZNAK,CCN1CCN(C(=O)Nc2cccc3ccccc23)CC1,geom_drugs,True,batch6,-5.399810314178467,0.266404390335083,1.791905641555786,3.1158154010772705,2.751211404800415,0.9777777791023254,1.0,1.0,0.7142857313156128,0.0,2.251595258712769,0.0,0.01781334169209,0.776955783367157,0.9000558257102966,0.0773030593991279,1.0,1.0,0.4706374108791351,9.0,23.0,4.0,2.0,0.0,0.1408795416355133,-5.399810314178467
MJMCMPHWPCTTCY-OQLLNIDSSA-N,MJMCMPHWPCTTCY,CN(C)/C=N/c1ncc(C(=O)c2ccccc2)s1,geom_drugs,True,batch6,-5.972763538360596,0.327117919921875,1.7803798913955688,3.356989622116089,2.299844026565552,0.8278709650039673,1.0,0.8932783007621765,0.7777777910232544,0.0,2.3228957653045654,0.0,0.0311924424022436,5.0940399169921875,0.2966698408126831,0.1529589742422104,1.0,0.0,0.0,3.0,16.0,3.0,0.0,0.0,0.3173218071460724,-5.972763538360596
MJTDUHQGFMMCRU-UHFFFAOYSA-N,MJTDUHQGFMMCRU,S=C(Nc1ccccc1)N1N=C(c2cccs2)CC1c1cccs1,geom_drugs,True,batch6,-5.0112104415893555,0.2397363930940628,4.263781547546387,5.443901062011719,2.372527599334717,1.1070680618286133,0.9563053250312804,0.7457547783851624,0.4583333432674408,0.0,2.1096951961517334,0.0,0.0,6.153628349304199,0.0,0.0,0.4482022821903229,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.2030761092901229,-5.0112104415893555
MJUFMNKLYSRONJ-DHDCSXOGSA-N,MJUFMNKLYSRONJ,O=C(N/N=C\c1cccnc1)c1ccccc1O,geom_drugs,True,batch6,-5.313260078430176,0.3595450818538666,1.4111428260803225,0.9948025941848756,2.515968561172486,0.7645878195762634,1.0,0.8932783007621765,0.7777777910232544,0.0,2.341106653213501,0.0,0.0,1.119076132774353,0.7654271721839905,0.0,1.0,0.0,0.0,3.0,16.0,4.0,1.0,0.1943999975919723,0.2386859506368637,-5.313260078430176
MKHKACFWXKEBBF-UHFFFAOYSA-N,MKHKACFWXKEBBF,CC(=O)c1ccc(NC(=S)Nc2cccc3ccccc23)cc1,geom_drugs,True,batch6,-4.8725738525390625,0.2430604845285415,2.8493285179138184,4.014999866485596,2.9558465480804443,1.0336917638778689,1.0,0.8195165395736694,0.5652173757553101,1.0,2.0752620697021484,0.0,0.0,4.118886470794678,0.0,0.0,0.4516491889953613,0.0,0.0,7.0,15.0,3.0,1.0,0.0,0.2409847229719162,-4.8725738525390625
MKLNWHIFBWASRP-UHFFFAOYSA-N,MKLNWHIFBWASRP,Cc1cc(=O)[nH]c(NCc2ccc(Cl)cc2)n1,geom_drugs,True,batch6,-5.959981918334961,0.3429220914840698,2.236083745956421,1.6276670694351196,2.591928243637085,0.7729032039642334,1.0,0.8454599976539612,0.7647058963775635,1.0,2.0909066200256348,0.0,0.0,1.6419520378112793,0.4716840088367462,0.0,1.0,1.0,0.3679686188697815,6.0,16.0,4.0,1.0,0.0,0.1330132782459259,-5.959981918334961
MKPLPAVHCPIJHN-INIZCTEOSA-N,MKPLPAVHCPIJHN,S=C1NC[C@H](CC2CCCCC2)N1CC1CCCCC1,geom_drugs,True,batch6,-5.342349052429199,0.2512443363666534,3.251350164413452,4.030331134796143,1.6401996612548828,1.078107476234436,1.0,1.0,0.699999988079071,0.0,2.1523356437683105,0.0,0.0,5.240502834320068,0.2658914029598236,0.0,0.6474254131317139,0.0,0.0,7.0,29.0,2.0,2.0,0.0,0.1589463651180267,-5.342349052429199
MKVCPIFDQISPHT-UHFFFAOYSA-N,MKVCPIFDQISPHT,CSc1cccc(-n2c(C)cc(C(N)=O)c2C)c1,geom_drugs,True,batch6,-5.21782922744751,0.2928159236907959,3.426067352294922,3.7726213932037354,1.530156135559082,0.8633691668510437,1.0,0.8195165395736694,0.6666666865348816,0.0,2.268153190612793,0.0,0.0,2.0412051677703857,0.0396116226911544,0.0,0.212995633482933,0.0,0.0,9.0,15.0,3.0,2.0,0.0,0.1494081318378448,-5.21782922744751
MKWNXTOAYQUENM-UHFFFAOYSA-N,MKWNXTOAYQUENM,CCN(CC)CCn1c2ccccc2c2nc(C)sc21,geom_drugs,True,batch6,-4.189288139343262,0.1947864294052124,4.5941481590271,5.087240219116211,1.6478196382522583,0.9788100123405457,0.7828383445739746,0.5722878575325012,0.449999988079071,1.0,1.847133994102478,0.0,0.0018505937187001,6.960864543914795,0.0166586004197597,0.1270625591278076,1.0,0.0,0.0,2.0,11.0,2.0,1.0,0.0,0.1438323706388473,-4.189288139343262
MLMSWRFVLJZNRV-UHFFFAOYSA-N,MLMSWRFVLJZNRV,Fc1ccc(NC(=S)NCCc2ccccc2)c(F)c1F,geom_drugs,True,batch6,-5.137411117553711,0.2696989178657532,4.607923984527588,4.166810512542725,0.7511254549026489,0.9229534268379213,1.0,0.8973469734191895,0.523809552192688,0.0,2.2408764362335205,0.0,0.0,7.693198204040527,0.5373905301094055,0.0,0.4314729571342468,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.2044368237257003,-5.137411117553711
MLOHPDFHPUZMAS-UHFFFAOYSA-O,MLOHPDFHPUZMAS,O=C(C1CCC[NH+](Cc2ccccc2)C1)N1CCCCC1,geom_drugs,True,batch6,-6.164746284484863,0.3092785775661468,2.7352089881896973,3.278151750564575,1.475638508796692,1.04622220993042,1.0,1.0,0.7142857313156128,0.0,2.2640531063079834,0.0,0.1264070272445678,3.4706480503082275,0.5965465307235718,0.1287432014942169,1.0,0.0,0.0,9.0,32.0,3.0,2.0,0.0,0.1566610783338546,-6.164746284484863
MLZOQSJEXLROFX-UHFFFAOYSA-N,MLZOQSJEXLROFX,O=C(c1ccco1)N1N=C2CCCCCC2C1(O)C(F)(F)F,geom_drugs,True,batch6,-7.139242649078369,0.2746806442737579,1.1559102535247805,2.5373055934906006,3.0150108337402344,0.9214910268783568,1.0,1.0,0.9090909361839294,0.0,2.3266568183898926,0.0,0.0101440409198403,2.1049530506134033,0.0,0.0273800734430551,0.5766765475273132,0.0,0.0,6.0,22.0,5.0,2.0,0.1006666645407676,0.4665998816490173,-7.139242649078369
MMBNDNZDACNPGJ-UHFFFAOYSA-N,MMBNDNZDACNPGJ,Cc1ccccc1Nc1nccc(N(C)C)c1C#N,geom_drugs,True,batch6,-6.071090221405029,0.3473759591579437,1.7094330787658691,1.3504794836044312,2.5136454105377197,0.8740931749343872,1.0,1.0,0.7894737124443054,1.0,1.6728174686431885,0.0,0.1549052298069,3.370049953460694,0.5487427115440369,0.1560291349887848,0.8664336800575256,0.0,0.0,8.0,20.0,3.0,1.0,0.0,0.2599160373210907,-6.071090221405029
MMBQRUPJMGVGDK-UHFFFAOYSA-N,MMBQRUPJMGVGDK,O=C(Nc1cccnc1)C1(c2ccc(Cl)cc2)CCCC1,geom_drugs,True,batch6,-4.6265645027160645,0.2368746995925903,3.9439306259155273,4.914749622344971,2.9719510078430176,0.9720717072486876,0.9505982398986816,0.7457547783851624,0.523809552192688,1.0,2.0808298587799072,0.0,0.0,4.553493022918701,0.1850806027650833,0.0,0.6377731561660767,0.0,0.0,4.0,14.0,3.0,0.0,0.0,0.1521243005990982,-4.6265645027160645
MMBWRKVMICHSEQ-UHFFFAOYSA-N,MMBWRKVMICHSEQ,CN(C)C(CNc1ncccn1)c1ccccc1,geom_drugs,True,batch6,-5.686819076538086,0.3116146028041839,2.7985918521881104,4.195041656494141,2.3214282989501953,0.8553691506385803,1.0,0.7716982960700989,0.6666666865348816,0.0,2.260974168777466,0.0,0.0325830727815628,5.5218048095703125,0.3240852952003479,0.1253973245620727,1.0,0.0,0.0,3.0,15.0,4.0,2.0,0.0,0.1229879707098007,-5.686819076538086
MMOUYBCDJMEUFG-DUXPYHPUSA-N,MMOUYBCDJMEUFG,O=c1nc(/C=C/c2ccc(Cl)cc2Cl)cc(C(F)(F)F)[nH]1,geom_drugs,True,batch6,-5.628468990325928,0.2783013880252838,2.7060303688049316,2.039259195327759,1.3666090965270996,0.8814623951911926,1.0,1.0,0.6190476417541504,1.0,1.9551957845687864,0.0,0.0086856046691536,5.391664505004883,0.6672042608261108,0.0288616996258497,0.0378409288823604,1.0,0.9968819618225098,6.0,18.0,1.0,1.0,0.0,0.134769320487976,-5.628468990325928
MMRCPWNFCVKIEK-UHFFFAOYSA-N,MMRCPWNFCVKIEK,CC(C)(C)c1cc(Cl)ccc1OCCn1ccnc1,geom_drugs,True,batch6,-4.452574253082275,0.3529172837734222,3.3320043087005615,4.285399436950684,1.923088550567627,0.9353978633880616,1.0,0.8235852122306824,0.5789473652839661,0.0,2.3517091274261475,0.0,0.1922161281108856,3.072206497192383,0.4721949696540832,0.1930025070905685,0.348508358001709,0.0,0.0,2.0,17.0,3.0,1.0,0.0,0.1392927020788192,-4.452574253082275
MMWLSLOVMJAJPD-UHFFFAOYSA-N,MMWLSLOVMJAJPD,CC(C)(C)C(=O)c1cnc(Nc2ccccc2)s1,geom_drugs,True,batch6,-5.808089733123779,0.2835821509361267,1.0530773401260376,2.4305050373077393,3.0735297203063965,0.8618494868278503,1.0,1.0,0.8888888955116272,1.0,1.9499411582946775,0.0,0.0,2.6879665851593018,0.0,0.0,0.3242080509662628,0.0,0.0,9.0,21.0,3.0,1.0,0.0,0.1696795374155044,-5.808089733123779
MMZPXYKMQBKGEX-UHFFFAOYSA-N,MMZPXYKMQBKGEX,CC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,geom_drugs,True,batch6,-6.398814678192139,0.2762739658355713,1.1406594514846802,1.5261963605880735,2.9066202640533447,0.902222216129303,1.0,1.0,0.9444444179534912,0.0,2.453155040740967,0.0,0.0,1.522828221321106,0.6035826802253723,0.0,0.9182604551315308,0.0,0.0,5.0,24.0,3.0,0.0,0.0,0.1307210773229599,-6.398814678192139
MNCQVPNRGXRDFK-UHFFFAOYSA-N,MNCQVPNRGXRDFK,COc1ccccc1CC(=O)Nc1cc(C)ccn1,geom_drugs,True,batch6,-5.548969268798828,0.2933498620986938,0.2464453876018524,1.6220736503601074,3.3164849281311035,0.8623082637786865,1.0,1.0,0.9473684430122375,0.0,2.3044252395629883,0.0,0.0,3.0900678634643555,0.0,0.0,0.6602286696434021,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.1555099040269851,-5.548969268798828
MNHKYILFRYVHFG-UHFFFAOYSA-N,MNHKYILFRYVHFG,O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccccc2)C1,geom_drugs,True,batch6,-6.642202377319336,0.2485062032938003,2.4398152828216553,3.4919490814208984,2.586287498474121,0.976946234703064,1.0,1.0,0.6818181872367859,1.0,1.977936029434204,0.0,0.0,4.362451553344727,0.295255184173584,0.0,0.3966804146766662,0.0,0.0,8.0,21.0,4.0,2.0,0.0,0.1910722851753235,-6.642202377319336
MNIKITZSEMBLLP-UHFFFAOYSA-N,MNIKITZSEMBLLP,CNC(=O)COc1ncnc2sc(C)c(C)c12,geom_drugs,True,batch6,-5.085608959197998,0.3386370539665222,3.1111931800842285,3.5921695232391357,1.7297313213348389,0.7783512473106384,1.0,0.7716982960700989,0.7058823704719543,1.0,1.8200807571411133,0.0,0.0,5.944378852844238,0.4050213992595672,0.0,0.5352094769477844,0.0,0.0,8.0,14.0,3.0,2.0,0.0410999990999698,0.2519327700138092,-5.085608959197998
MNMCBHZCZCHXCZ-UHFFFAOYSA-N,MNMCBHZCZCHXCZ,Cn1nc(C(C)(C)C)c(NC(=O)c2cccs2)c1C(C)(C)C,geom_drugs,True,batch6,-4.4015793800354,0.2098979502916336,4.641107082366943,4.4754109382629395,0.531711995601654,1.107154130935669,0.8769566416740417,0.6719930768013,0.4545454680919647,1.0,1.9331334829330444,0.0,0.0,3.769029140472412,0.4080533683300018,0.0,0.6086928844451904,0.0,0.0,7.0,13.0,2.0,1.0,0.0,0.1806515455245971,-4.4015793800354
MNQWPAYJIRUGMP-UHFFFAOYSA-N,MNQWPAYJIRUGMP,O=C(CN1CCCCC1)Nc1ccc(C(F)(F)F)cc1Cl,geom_drugs,True,batch6,-6.323506832122803,0.2740201354026794,0.3072300255298614,1.926603078842163,3.194336175918579,0.9479569792747498,1.0,1.0,0.8095238208770752,0.0,2.2673041820526123,0.0,0.0232248809188604,2.960392951965332,0.0,0.0471212565898895,0.3778825998306274,0.0,0.0,10.0,24.0,3.0,2.0,0.0,0.1398969739675521,-6.323506832122803
MNTSESUUQOVRJQ-UHFFFAOYSA-N,MNTSESUUQOVRJQ,CC(C1CC1)N(C(=O)c1ccccc1O)c1ccccc1,geom_drugs,True,batch6,-3.519742250442505,0.2504788041114807,4.058256149291992,3.2967689037323,1.4365155696868896,0.968630850315094,0.962864339351654,0.8454599976539612,0.523809552192688,0.0,2.3289284706115723,0.0,0.0,4.895732402801514,0.4488594233989715,0.0,0.3761229217052459,0.0,0.0,5.0,16.0,2.0,2.0,0.0,0.5112085938453674,-3.519742250442505
MOGCSGUMZOTCPB-UHFFFAOYSA-N,MOGCSGUMZOTCPB,Cc1c(O)c(CN(C)C)cc2c1oc(=O)c1ccccc12,geom_drugs,True,batch6,-6.14139461517334,0.2866754233837127,2.8636703491210938,2.047271728515625,2.4147086143493652,0.929204285144806,1.0,1.0,0.6666666865348816,1.0,1.9348793029785156,0.0,0.0637390986084938,2.08886981010437,0.7972574830055237,0.086786463856697,1.0,0.0,0.0,4.0,16.0,2.0,2.0,0.0,0.1348726004362106,-6.14139461517334
MOKNSKBBMOCKOB-UHFFFAOYSA-N,MOKNSKBBMOCKOB,COc1ccc(CC(=O)N2CCN=C2SC)cc1,geom_drugs,True,batch6,-5.796059608459473,0.2985688149929046,1.550493597984314,3.134236097335815,2.5904111862182617,0.85992830991745,1.0,0.9711086750030518,0.7222222089767456,0.0,2.3712682723999023,0.0,0.0088999001309275,5.743443489074707,0.1371711939573288,0.0896993353962898,0.3041384220123291,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.1385326236486435,-5.796059608459473
MOSMWOVZLDTWJS-UHFFFAOYSA-N,MOSMWOVZLDTWJS,Cc1ccc(C2NC(=O)c3c(sc(C)c3C)N2)c(O)c1,geom_drugs,True,batch6,-6.751328945159912,0.2536848485469818,4.1181793212890625,4.9256391525268555,2.0719997882843018,0.9098494648933412,1.0,0.7716982960700989,0.550000011920929,2.0,1.982642412185669,0.0,0.0,4.2347941398620605,0.3842573761940002,0.0,1.0,0.0,0.0,2.0,15.0,3.0,2.0,0.0170000009238719,0.1594790816307068,-6.751328945159912
MPBGWYPDYQRNEJ-ALCCZGGFSA-N,MPBGWYPDYQRNEJ,Cc1ccc(NC(=O)C2C3/C=C\CCCCC32)cc1C,geom_drugs,True,batch6,-5.908570289611816,0.2478121817111969,3.8902628421783447,4.209688186645508,1.5200974941253662,0.9819928407669068,1.0,1.0,0.6000000238418579,1.0,1.855701208114624,0.0,0.0,4.25338888168335,0.3514673709869385,0.0,0.7717064619064331,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.1575241982936859,-5.908570289611816
MPGPWXWDJFDOQG-UHFFFAOYSA-N,MPGPWXWDJFDOQG,Cc1ccccc1NC(=O)c1onc2c1CCCC2,geom_drugs,True,batch6,-5.615390300750732,0.3005366027355194,1.924336075782776,3.360509157180786,2.2307188510894775,0.8488028645515442,1.0,1.0,0.7894737124443054,0.0,2.2758121490478516,0.0,0.0,3.6144440174102783,0.2975205779075622,0.0,0.6054096817970276,0.0,0.0,6.0,21.0,4.0,2.0,0.0,0.2025051414966583,-5.615390300750732
MPHNYXGIZYEALO-UHFFFAOYSA-N,MPHNYXGIZYEALO,CC(C)(C)c1cc(NC(=O)c2ccco2)no1,geom_drugs,True,batch6,-4.695662021636963,0.3567255735397339,0.9507815837860109,2.675403356552124,2.886152744293213,0.7681146860122681,1.0,0.9711086750030518,0.8823529481887817,0.0,2.254753589630127,0.0,0.0,3.1545262336730957,0.5207810997962952,0.0,0.5302384495735168,0.0,0.0,8.0,19.0,5.0,3.0,0.1378333270549774,0.1168782860040664,-4.695662021636963
MPLACVPYQFZLDY-VIZOYTHASA-N,MPLACVPYQFZLDY,Cc1ccccc1CO/N=C/c1[nH]ncc1Br,geom_drugs,True,batch6,-5.665839195251465,0.3232942819595337,1.975913405418396,1.5392645597457886,2.045154571533203,0.7985376119613647,1.0,0.9970521926879884,0.7647058963775635,1.0,1.8696496486663816,0.0,0.0,4.898748874664307,0.3025543987751007,0.0,0.6216771006584167,0.0,0.0,8.0,20.0,3.0,1.0,0.0,0.1372129172086715,-5.665839195251465
MPLIECHZNIUSQA-UHFFFAOYSA-N,MPLIECHZNIUSQA,CC(C)CNC(=O)c1c2c(nc3ccccc13)-c1ccccc1CC2,geom_drugs,True,batch6,-4.146290302276611,0.2201661616563797,5.646884441375732,4.542314529418945,1.1864722967147827,1.1301791667938232,0.9191147685050964,0.7757669687271118,0.3600000143051147,1.0,1.913889765739441,0.0,0.0,2.752727508544922,0.6560458540916443,0.0,0.4615882635116577,1.0,0.9962446093559264,7.0,17.0,2.0,1.0,0.0,0.1831016689538955,-4.146290302276611
MPPARKDPKXZYBJ-UHFFFAOYSA-N,MPPARKDPKXZYBJ,Cc1nc(NN)c2c3c(sc2n1)COC(C)(C)C3,geom_drugs,True,batch6,-5.12188196182251,0.2743265032768249,4.486965656280518,3.741687536239624,1.0267053842544556,0.8360716700553894,0.9054374098777772,0.8495286703109741,0.5,1.0,1.9707964658737185,0.0,0.0,4.995011806488037,0.4899141490459442,0.0,0.3407996892929077,0.0,0.0,6.0,18.0,1.0,2.0,0.0435333326458931,0.131113514304161,-5.12188196182251
MPPRJHFQKSRLTI-UHFFFAOYSA-O,MPPRJHFQKSRLTI,O=C(OCC[NH+]1CCCCC1)c1ccccc1Br,geom_drugs,True,batch6,-6.392537593841553,0.2948672771453857,0.8662570714950562,2.358937978744507,3.0956435203552246,0.9007312059402466,1.0,1.0,0.8333333134651184,0.0,2.175506353378296,0.0,0.0401403047144413,2.730110883712769,0.0,0.0848366022109985,0.9804161190986632,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.1505665779113769,-6.392537593841553
MPXWIWCJZHUHQR-UHFFFAOYSA-O,MPXWIWCJZHUHQR,C[NH+]1CCC(Oc2ccccc2Sc2ccc(C(F)(F)F)cc2)CC1,geom_drugs,True,batch6,-5.516043663024902,0.2456535249948501,4.034948348999023,4.745858669281006,1.4090408086776731,1.1441433429718018,0.8856213688850403,0.7980621457099915,0.4399999976158142,0.0,2.187372922897339,0.0,0.0532679334282875,3.912711381912231,0.3365730047225952,0.0604806765913963,0.8756814002990723,0.0,0.0,2.0,14.0,0.0,1.0,0.0,0.1769046485424041,-5.516043663024902
MQEVKYIOPXUNDM-UHFFFAOYSA-N,MQEVKYIOPXUNDM,Cc1ccccc1NC(=O)c1ccc2c(c1)N(C)CCS2,geom_drugs,True,batch6,-6.647602558135986,0.2482520341873169,4.210519313812256,4.502327919006348,0.8477658629417419,0.9787526726722716,1.0,0.9711086750030518,0.5714285969734192,1.0,1.8782542943954468,0.0,0.0,5.369717597961426,0.3394794464111328,0.0,0.7399866580963135,0.0,0.0,7.0,19.0,1.0,2.0,0.0,0.1442390978336334,-6.647602558135986
MQGJLLGDRSSQQU-NTCAYCPXSA-N,MQGJLLGDRSSQQU,O=[N+]([O-])c1ccccc1N/N=C1\CC2CC=CC12,geom_drugs,True,batch6,-5.87092924118042,0.3466032445430755,2.813422918319702,4.0042290687561035,2.111034393310547,0.7809605598449707,1.0,0.9711086750030518,0.6666666865348816,0.0,2.152766227722168,0.0,0.0,5.50344181060791,0.2859268188476562,0.0,0.5652173757553101,0.0,0.0,4.0,19.0,2.0,0.0,0.0502000004053115,0.232597604393959,-5.87092924118042
MQODCIHAJKQGSP-UHFFFAOYSA-N,MQODCIHAJKQGSP,CCOC(=O)C1CCCCN1Cc1ccccc1C(F)(F)F,geom_drugs,True,batch6,-5.275224685668945,0.2748368382453918,2.7271182537078857,2.330522298812866,1.9788358211517336,1.004874587059021,1.0,1.0,0.6818181872367859,0.0,2.2453761100769043,0.0,0.0435572229325771,2.5113813877105713,0.4942665100097656,0.0490394197404384,0.6303099393844604,0.0,0.0,10.0,21.0,1.0,2.0,0.0,0.7733930945396423,-5.275224685668945
MQOJHYTZHAPNJK-UHFFFAOYSA-N,MQOJHYTZHAPNJK,Cc1nn(C)cc1S(=O)(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch6,-5.806003093719482,0.3111925721168518,1.2565248012542725,1.4311935901641846,2.752732038497925,0.8308530449867249,1.0,0.94516521692276,0.8888888955116272,0.0,2.419733762741089,0.0,0.0,0.9639375805854796,0.8326128721237183,0.0,1.0,0.0,0.0,9.0,17.0,5.0,0.0,0.066500000655651,0.3308668732643127,-5.806003093719482
MQTJXAAFBZGISI-UHFFFAOYSA-O,MQTJXAAFBZGISI,Cc1ccccc1C[NH2+]Cc1ccc2c(c1)OCO2,geom_drugs,True,batch6,-5.849798202514648,0.2992784082889557,3.3149750232696533,4.127277851104736,1.6125541925430298,0.876874566078186,1.0,1.0,0.6315789222717285,1.0,1.914509654045105,0.0,0.0508244484663009,4.380059719085693,0.0,0.1439779251813888,0.2421433478593826,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.1467542499303817,-5.849798202514648
MQXGDOLOVNTENR-UHFFFAOYSA-N,MQXGDOLOVNTENR,CCCOC(=S)NC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch6,-4.657113552093506,0.2531917691230774,3.9601855278015137,4.99307918548584,1.9387328624725344,0.9046021699905396,0.9109905362129213,0.6241747736930847,0.5263158082962036,0.0,2.201871395111084,0.0,0.0,4.179544925689697,0.2629555463790893,0.0,0.4471194148063659,0.0,0.0,5.0,13.0,3.0,1.0,0.0,0.1926654726266861,-4.657113552093506
MQXVNBNXHKWGHZ-UHFFFAOYSA-O,MQXVNBNXHKWGHZ,CCNC(=S)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch6,-6.082218647003174,0.2845507860183716,2.9586808681488037,3.308518648147583,1.610770344734192,0.9309247136116028,1.0,1.0,0.7222222089767456,1.0,2.0018932819366455,0.0,0.060014184564352,4.061349391937256,0.0,0.1444897949695587,1.0,0.0,0.0,7.0,24.0,2.0,3.0,0.0,0.1697847098112106,-6.082218647003174
MRBSNCWFEALXNY-UHFFFAOYSA-N,MRBSNCWFEALXNY,O=C(NC1CCCCCCC1)c1ccccc1O,geom_drugs,True,batch6,-6.269964694976807,0.2859470248222351,1.6548902988433838,3.0852224826812744,2.642150640487671,0.8779067993164062,1.0,1.0,0.8888888955116272,0.0,2.216426134109497,0.0,0.0,4.622674465179443,0.454955905675888,0.0,1.0,0.0,0.0,7.0,29.0,3.0,2.0,0.0,0.2116282880306244,-6.269964694976807
MRHIZGABXJUOFN-UHFFFAOYSA-N,MRHIZGABXJUOFN,O=C(NCCc1ccccc1)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch6,-5.536529064178467,0.2519147396087646,2.2349843978881836,1.3232911825180054,2.138108730316162,1.0573763847351074,1.0,1.0,0.6818181872367859,0.0,2.200115919113159,0.0,0.0,1.7544028759002686,0.5972899794578552,0.0,1.0,1.0,0.2610090970993042,12.0,20.0,2.0,1.0,0.0,0.3463380336761474,-5.536529064178467
MRMJYYSCIZWIOJ-CXUHLZMHSA-N,MRMJYYSCIZWIOJ,CC1(C)CC(=O)C(/C=N/c2ccccn2)=C(O)C1,geom_drugs,True,batch6,-6.522275447845459,0.3152450919151306,1.439786434173584,1.2677302360534668,2.3819069862365723,0.8245161175727844,1.0,1.0,0.8888888955116272,0.0,2.3254125118255615,0.0,0.0,2.6820690631866455,0.0,0.0,0.4426113665103912,0.0,0.0,7.0,23.0,4.0,1.0,0.0425000004470348,0.1284306049346923,-6.522275447845459
MSAMYZZCDZWSEE-UHFFFAOYSA-N,MSAMYZZCDZWSEE,Cc1ccc2nc(-c3cccnc3)c(NC3CCCCC3)n2c1,geom_drugs,True,batch6,-5.24671745300293,0.2516813576221466,4.079843997955322,4.710779666900635,1.691777586936951,1.0556559562683103,0.98212867975235,0.7457547783851624,0.47826087474823,1.0,1.6642343997955322,0.0,0.0314809791743755,5.32641077041626,0.0726291686296463,0.1949876695871353,0.4305317401885986,0.0,0.0,6.0,14.0,3.0,1.0,0.0,0.1270872950553894,-5.24671745300293
MSDUWQPHBBGIKE-UHFFFAOYSA-N,MSDUWQPHBBGIKE,O=C(Nc1ccccc1)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,geom_drugs,True,batch6,-5.573791027069092,0.2445800453424453,4.773751735687256,3.9965031147003174,0.3410935997962951,1.07257342338562,1.0,0.9929835200309752,0.4615384638309479,1.0,1.9847861528396609,0.0,0.0070697176270186,5.536428928375244,0.440315306186676,0.0276754461228847,0.5225487947463989,1.0,0.6800602674484253,9.0,18.0,1.0,3.0,0.0,0.2331290543079376,-5.573791027069092
MSGQPOBWYUXEOQ-AHALKSICSA-N,MSGQPOBWYUXEOQ,CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C,geom_drugs,True,batch6,-5.762231349945068,0.2500816881656647,2.5645227432250977,3.921515703201294,2.2971575260162354,1.1925734281539917,1.0,1.0,0.7083333134651184,0.0,2.231450319290161,0.0,0.0,3.39312481880188,0.6220679879188538,0.0,0.1993323415517807,0.0,0.0,13.0,38.0,1.0,1.0,0.0,0.5032112002372742,-5.762231349945068
MSGSTYDFHPUBPM-UHFFFAOYSA-N,MSGSTYDFHPUBPM,COc1ccccc1-c1c(C)c(C)nc(N)c1C#N,geom_drugs,True,batch6,-3.422557592391968,0.2003572732210159,5.131067276000977,5.6631879806518555,1.2441071271896362,0.858265221118927,0.6597269773483276,0.598231315612793,0.3684210479259491,1.0,1.9773346185684204,0.0,0.0,7.061313152313232,0.2693126201629638,0.0,0.3600987792015075,0.0,0.0,1.0,12.0,1.0,1.0,0.0497083328664302,0.1652978211641311,-3.422557592391968
MSQJSBFHUBJZLV-UHFFFAOYSA-N,MSQJSBFHUBJZLV,CC(=O)NC1c2ccccc2C(=O)N1Cc1ccccc1,geom_drugs,True,batch6,-5.8303093910217285,0.2657603025436401,3.441342830657959,2.771653890609741,1.5933504104614258,0.9270824193954468,0.9888078570365906,0.8714034557342529,0.523809552192688,0.0,2.221273183822632,0.0,0.0,2.958933115005493,0.555229663848877,0.0,0.7550094723701477,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.1662230342626571,-5.8303093910217285
MSZHJMWLOVWRKS-UHFFFAOYSA-N,MSZHJMWLOVWRKS,Clc1ccc(-n2nnnc2CN2CCCCC2)cc1Cl,geom_drugs,True,batch6,-4.739416599273682,0.2468210607767105,4.138155937194824,5.267879962921143,2.1097705364227295,0.9369748830795288,0.9182158708572388,0.7952245473861694,0.550000011920929,0.0,2.1504955291748047,0.0,0.0027321751695126,6.8132429122924805,0.0,0.142897292971611,0.2490612119436264,0.0,0.0,2.0,13.0,2.0,0.0,0.0,0.2667860388755798,-4.739416599273682
MSZIOWZSPLVWFC-UHFFFAOYSA-N,MSZIOWZSPLVWFC,CC1CCN(CCNC(=S)Nc2ccc(Cl)cc2)CC1,geom_drugs,True,batch6,-5.209004878997803,0.311550885438919,0.6390067338943481,1.4767799377441406,3.259230852127075,1.0269534587860107,1.0,0.9232904314994812,0.6499999761581421,0.0,2.215742349624634,0.0,0.1290432214736938,3.459693670272827,0.4750430583953857,0.1312373578548431,0.3886981904506683,0.0,0.0,9.0,19.0,3.0,3.0,0.0,0.1865169405937194,-5.209004878997803
MTEVNKFFSMNMSK-UHFFFAOYSA-N,MTEVNKFFSMNMSK,Cc1ccc(NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch6,-5.523719310760498,0.2991862893104553,2.809044122695923,2.510918378829956,2.3908591270446777,0.8512401580810547,1.0,0.7716982960700989,0.6666666865348816,0.0,2.189251661300659,0.0,0.0,1.91623055934906,0.6516316533088684,0.0,0.9523735642433168,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.2213326394557953,-5.523719310760498
MTYBRVAJMYJCHQ-UHFFFAOYSA-N,MTYBRVAJMYJCHQ,O=C(Nc1ccccc1C(F)(F)F)NC1CCCCCCC1,geom_drugs,True,batch6,-6.382501602172852,0.2503976225852966,2.2410879135131836,3.4368724822998047,2.427976369857788,1.006680965423584,1.0,1.0,0.7272727489471436,1.0,2.02634334564209,0.0,0.0118430722504854,2.4850447177886963,0.0,0.0269149132072925,0.7059260606765747,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.185468390583992,-6.382501602172852
MUDUDEGHNUMALK-UHFFFAOYSA-O,MUDUDEGHNUMALK,O=C(c1cccc(Cl)c1)N1CC[NH+](C2CCCCC2)CC1,geom_drugs,True,batch6,-6.576071262359619,0.2880394756793976,1.5024365186691284,1.3509382009506226,2.536499500274658,1.0455340147018433,1.0,1.0,0.761904776096344,0.0,2.3352887630462646,0.0,0.079135924577713,2.915475845336914,0.8305073976516724,0.0807538330554962,1.0,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.2284184545278549,-6.576071262359619
MUIMLQCLZPRCSU-UHFFFAOYSA-N,MUIMLQCLZPRCSU,Cc1cccc(NC(=S)NC(=O)c2cccs2)n1,geom_drugs,True,batch6,-5.473384857177734,0.274381160736084,3.588665008544922,4.454753398895264,2.9910478591918945,0.821448028087616,0.9084870219230652,0.6719930768013,0.5555555820465088,2.0,2.0060410499572754,0.0,0.0,6.857689380645752,0.0793773606419563,0.0,0.6669133901596069,0.0,0.0,6.0,13.0,2.0,1.0,0.0,0.1645127385854721,-5.473384857177734
MUMLSDFKZUFAHR-ATVHPVEESA-N,MUMLSDFKZUFAHR,CN1/C(=C\C(=S)NC(=O)c2cccc(Br)c2)C(C)(C)c2ccccc21,geom_drugs,True,batch6,-5.336935997009277,0.2500871419906616,3.1641669273376465,2.608149290084839,1.0210379362106323,1.1901075839996338,1.0,1.0,0.6399999856948853,0.0,2.2427985668182373,0.0,0.0,4.811957836151123,0.5640852451324463,0.0,0.6424244046211243,0.0,0.0,15.0,28.0,2.0,2.0,0.0,0.2661967277526855,-5.336935997009277
MUMSXEXPJNHOAJ-UHFFFAOYSA-N,MUMSXEXPJNHOAJ,O=C(CSc1ccc(Cl)cc1)NC1CCCc2ccccc21,geom_drugs,True,batch6,-5.629457473754883,0.2420984953641891,1.9293253421783447,3.208449363708496,2.2611265182495117,1.05284583568573,1.0,1.0,0.6363636255264282,1.0,1.9672282934188845,0.0,0.0,3.5156071186065674,0.0,0.0,0.4849984049797058,0.0,0.0,3.0,19.0,2.0,0.0,0.0,0.1500262022018432,-5.629457473754883
MUNOFEYYGZWYIW-UHFFFAOYSA-N,MUNOFEYYGZWYIW,O=C(Nc1cccc(Cl)c1)C1=Cc2cc(Cl)ccc2OC1,geom_drugs,True,batch6,-5.052276134490967,0.268098771572113,0.2624357640743255,1.620224952697754,3.2496821880340576,0.9288028478622437,1.0,1.0,0.7142857313156128,0.0,2.411553144454956,0.0,0.0,1.677577018737793,0.3789567351341247,0.0,0.6211563944816589,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.1217228695750236,-5.052276134490967
MVDMOGDXAHTQEU-GZTJUZNOSA-N,MVDMOGDXAHTQEU,O=C(Cc1ccccc1)N/N=C/c1ccccc1Cl,geom_drugs,True,batch6,-5.358183860778809,0.2736913561820984,3.5465972423553467,4.695990085601807,1.9246400594711304,0.8700501918792725,0.9765417575836182,0.7716982960700989,0.5789473652839661,1.0,1.962435007095337,0.0,0.0,3.775536298751831,0.0,0.0,0.3140412271022796,0.0,0.0,3.0,15.0,3.0,0.0,0.0,0.1953332871198654,-5.358183860778809
MVNSNCXDDQQHJD-UHFFFAOYSA-N,MVNSNCXDDQQHJD,COc1ccc(CNc2ccc(C)c(C)c2)cc1,geom_drugs,True,batch6,-5.953531742095947,0.2787583768367767,2.384866714477539,3.853770256042481,2.429164171218872,0.8717419505119324,1.0,1.0,0.7222222089767456,1.0,1.904194712638855,0.0,0.0,3.203115463256836,0.5927050113677979,0.0,1.0,0.0,0.0,6.0,24.0,1.0,1.0,0.0,0.1362751573324203,-5.953531742095947
MVSCHMLRFDSBCT-UHFFFAOYSA-N,MVSCHMLRFDSBCT,Cc1ccc(NCN2C(=O)C3CC=C(Cl)CC3C2=O)cc1,geom_drugs,True,batch6,-7.053112030029297,0.2506918311119079,0.6968327760696411,2.3873538970947266,2.9615750312805176,0.9630393981933594,1.0,1.0,0.8571428656578064,1.0,2.093479871749878,0.0,0.0,1.929711103439331,0.2070801705121994,0.0,0.7144884467124939,0.0,0.0,8.0,24.0,4.0,1.0,0.0,0.2504744231700897,-7.053112030029297
MWGBNSPGDQBGNX-UHFFFAOYSA-N,MWGBNSPGDQBGNX,CN1C(=O)OC(C)(CCc2ccccc2)C1(C)O,geom_drugs,True,batch6,-6.055642604827881,0.3044140338897705,2.2087042331695557,1.6354701519012451,2.4293272495269775,0.8598136305809021,1.0,1.0,0.7777777910232544,0.0,2.3945083618164062,0.0,0.0217579547315835,3.0596556663513184,0.0,0.0437307134270668,0.4953071475028991,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.235772356390953,-6.055642604827881
MWGIOCHDRCEZFP-UHFFFAOYSA-N,MWGIOCHDRCEZFP,CC(C)c1ccc(NC(=O)c2csnn2)cc1,geom_drugs,True,batch6,-5.723797798156738,0.3406507670879364,2.058138370513916,3.042309284210205,2.082949161529541,0.7887024879455566,1.0,1.0,0.7647058963775635,0.0,2.1383821964263916,0.0,0.0,4.092106819152832,0.4282437264919281,0.0,0.5586743354797363,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.2168197184801101,-5.723797798156738
MWGYULMZHLTTJI-UHFFFAOYSA-N,MWGYULMZHLTTJI,O=C(NCC1CCCO1)Nc1cccc(Cl)c1,geom_drugs,True,batch6,-5.215999603271484,0.328557401895523,2.100559711456299,3.3638389110565186,2.7762269973754883,0.8039569854736328,1.0,0.9970521926879884,0.8235294222831726,1.0,1.996662139892578,0.0,0.0204540397971868,3.551617383956909,0.0,0.0421922393143177,0.7752050757408142,0.0,0.0,8.0,20.0,4.0,2.0,0.0,0.1858926564455032,-5.215999603271484
MWTQDQHODUHRRP-UHFFFAOYSA-N,MWTQDQHODUHRRP,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCCC(O)C1,geom_drugs,True,batch6,-6.355831146240234,0.2694562971591949,1.8813211917877195,3.34047532081604,2.6809098720550537,0.9185662865638732,1.0,1.0,0.761904776096344,1.0,1.793198585510254,0.0,0.0188578143715858,4.459166049957275,0.2237400859594345,0.0280307531356811,1.0,1.0,0.7539305686950684,10.0,23.0,4.0,3.0,0.0,0.2051753848791122,-6.355831146240234
MXFSDTDLBBWLFQ-UHFFFAOYSA-N,MXFSDTDLBBWLFQ,O=C(Nc1ccc(Cl)cc1)N1CCOC12CCCCC2,geom_drugs,True,batch6,-5.0036821365356445,0.2837762236595154,2.206591844558716,3.487405300140381,2.1490461826324463,0.9419354796409608,1.0,0.9589627385139464,0.6499999761581421,0.0,2.3157222270965576,0.0,0.0419889986515045,3.5425779819488525,0.3497059047222137,0.043239202350378,1.0,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.1298336237668991,-5.0036821365356445
MXIVEHFJKNUDOK-UHFFFAOYSA-N,MXIVEHFJKNUDOK,O=C(CCN1CCOCC1)Nc1cccc(Br)c1,geom_drugs,True,batch6,-4.782311916351318,0.3245769441127777,0.7561627626419067,1.245946764945984,2.9389469623565674,0.8795125484466553,1.0,1.0,0.8333333134651184,0.0,2.273925542831421,0.0,0.0874174237251281,1.9761382341384888,0.7808539867401123,0.1271228641271591,1.0,0.0,0.0,10.0,22.0,3.0,3.0,0.0,0.0908431187272071,-4.782311916351318
MXJXDBQPBACLHB-UHFFFAOYSA-N,MXJXDBQPBACLHB,c1ccc(CN2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1,geom_drugs,True,batch6,-5.711552619934082,0.2729003727436065,4.264369010925293,3.5692508220672607,0.640659749507904,1.1093907356262207,1.0,1.0,0.5199999809265137,0.0,2.3868894577026367,0.0,0.0494978465139865,4.195012092590332,0.0,0.1267971396446228,0.9792453646659852,0.0,0.0,3.0,24.0,2.0,1.0,0.0,0.238538309931755,-5.711552619934082
MXNIYWMSZUJJOD-UYRXBGFRSA-N,MXNIYWMSZUJJOD,C/C(=N/NC(=O)Cc1cccc2ccccc12)c1cccs1,geom_drugs,True,batch6,-4.941225528717041,0.2143248915672302,5.774922847747803,6.370847702026367,2.373361110687256,1.0006881952285769,0.8347253203392029,0.598231315612793,0.409090906381607,0.0,2.2813165187835693,0.0,0.0,6.632018566131592,0.093895673751831,0.0,0.5432724356651306,0.0,0.0,4.0,12.0,2.0,0.0,0.0,0.1575056761503219,-4.941225528717041
MXPFQVVZAQMHRS-UHFFFAOYSA-N,MXPFQVVZAQMHRS,CCOC(=O)Cn1c2c(c(=N)c3c1CCC3)CCCC2,geom_drugs,True,batch6,-4.200146675109863,0.263881653547287,4.729456424713135,4.269591808319092,0.4028535187244415,0.9526881575584412,0.8971930742263794,0.7238799929618835,0.5,0.0,2.176809787750244,0.0,0.0599512569606304,4.690690994262695,0.6978034973144531,0.1044879630208015,1.0,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1786970496177673,-4.200146675109863
MXSJEJIYFFPEMO-UHFFFAOYSA-N,MXSJEJIYFFPEMO,O=S(=O)(NCc1cccs1)c1ccc(Br)cc1,geom_drugs,True,batch6,-5.319849491119385,0.3154693245887756,0.3199509084224701,1.7171903848648071,3.314713478088379,0.8241720199584961,1.0,0.8454599976539612,0.8235294222831726,0.0,2.299102306365967,0.0,0.0,1.34656822681427,0.6333229541778564,0.0,1.0,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.1744354963302612,-5.319849491119385
MXTIIKZTVMPCNQ-UHFFFAOYSA-N,MXTIIKZTVMPCNQ,O=C(CNC(=O)c1ccccc1F)c1ccccc1,geom_drugs,True,batch6,-6.04161262512207,0.3235381841659546,1.1821579933166504,1.36202073097229,2.6424312591552734,0.8121863603591919,1.0,1.0,0.8421052694320679,0.0,2.283726453781128,0.0,0.0,1.7805737257003784,0.2970832288265228,0.0,0.2799238264560699,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.1562258452177047,-6.04161262512207
MXULDCVAFRNXIE-INIZCTEOSA-N,MXULDCVAFRNXIE,CCCCN1C(=S)NC[C@@H]1Cc1cccc2ccccc12,geom_drugs,True,batch6,-6.052272796630859,0.2531081736087799,4.365935802459717,4.687936782836914,1.542295217514038,1.032888889312744,1.0,0.927359104156494,0.523809552192688,0.0,2.171929121017456,0.0,0.0,3.48150634765625,0.0,0.0,0.8480167388916016,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.2733499705791473,-6.052272796630859
MXYNFNGRYPQLKC-UHFFFAOYSA-N,MXYNFNGRYPQLKC,O=C(Nc1cc2c(cc1Br)OCCO2)c1cccnc1,geom_drugs,True,batch6,-5.469224452972412,0.2795150876045227,3.35453724861145,4.2313737869262695,2.235294818878174,0.8701362013816833,1.0,0.8487329483032227,0.6000000238418579,1.0,2.0844030380249023,0.0,0.0,5.594966411590576,0.2245818972587585,0.0,0.2750325202941894,0.0,0.0,7.0,15.0,3.0,3.0,0.0044999998062849,0.1325093805789947,-5.469224452972412
MYCMTMIGRXJNSO-UHFFFAOYSA-N,MYCMTMIGRXJNSO,CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1,geom_drugs,True,batch6,-4.767895698547363,0.2494184672832489,4.901927947998047,5.796462059020996,2.0319199562072754,1.062193512916565,0.8591373562812805,0.7716982960700989,0.3913043439388275,2.0,1.9104399681091309,0.0,0.1175530701875686,3.8296995162963863,0.5928663015365601,0.1298033148050308,1.0,0.0,0.0,2.0,15.0,1.0,0.0,0.0,0.1421964317560196,-4.767895698547363
MYEWQUYMRFSJHT-UHFFFAOYSA-N,MYEWQUYMRFSJHT,Nc1ccccc1S(=O)(=O)c1ccccc1N,geom_drugs,True,batch6,-4.653621196746826,0.2701963484287262,4.45963716506958,3.227278470993042,1.275447130203247,0.7574766874313354,0.6597269773483276,0.5463443398475647,0.4117647111415863,1.0,1.766248106956482,0.0,0.0,4.29273796081543,0.6156367063522339,0.0,0.3289058208465576,0.0,0.0,5.0,9.0,1.0,2.0,0.1090833321213722,0.1619917750358581,-4.653621196746826
MYKAWPYUNDTVAC-UHFFFAOYSA-N,MYKAWPYUNDTVAC,O=C(Nc1ccc(Br)cc1)Nc1cnccn1,geom_drugs,True,batch6,-5.417823791503906,0.3548690676689148,3.1045918464660645,4.052649021148682,1.790248990058899,0.7527168393135071,0.953871250152588,0.7230842709541321,0.6470588445663452,1.0,2.0205013751983643,0.0,0.0162044949829578,4.2933349609375,0.2806593179702759,0.0436970777809619,0.7395284175872803,0.0,0.0,3.0,12.0,3.0,1.0,0.0690999999642372,0.2642177641391754,-5.417823791503906
MYPCNXFZLCONTH-UHFFFAOYSA-N,MYPCNXFZLCONTH,S=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch6,-6.2193989753723145,0.2733524143695831,3.8704521656036377,3.2121901512145996,0.5322781205177307,1.1220932006835938,1.0,1.0,0.6190476417541504,0.0,2.2029106616973877,0.0,0.0508539974689483,3.0340211391448975,0.0,0.1024108976125717,0.3886649906635284,0.0,0.0,11.0,29.0,2.0,2.0,0.0,0.1663684248924255,-6.2193989753723145
MYQNZCOABXITQO-UHFFFAOYSA-N,MYQNZCOABXITQO,Cc1c(Cl)cccc1NC(=O)Nc1cnccn1,geom_drugs,True,batch6,-5.562679290771484,0.3329878747463226,2.912968397140503,4.3033037185668945,2.216508626937866,0.7944372892379761,1.0,0.8333140015602112,0.6666666865348816,1.0,1.8482787609100344,0.0,0.0147933093830943,4.42311954498291,0.2223653644323349,0.0430054850876331,0.5910521149635315,0.0,0.0,5.0,15.0,3.0,0.0,0.0690999999642372,0.1785671710968017,-5.562679290771484
MZAORMDVFPFOCO-UHFFFAOYSA-N,MZAORMDVFPFOCO,Cc1ccccc1NC(=O)NC1CCCc2ccccc21,geom_drugs,True,batch6,-5.6910271644592285,0.2682830393314361,2.8799216747283936,3.0774190425872803,1.3134576082229614,0.9716989398002625,1.0,1.0,0.6666666865348816,1.0,1.9832180738449097,0.0,0.0422241911292076,3.0257136821746826,0.5533683896064758,0.042546059936285,0.6466206312179565,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.1321840733289718,-5.6910271644592285
MZBXMYCYJNPYBX-UHFFFAOYSA-N,MZBXMYCYJNPYBX,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1O,geom_drugs,True,batch6,-6.883329391479492,0.2606150805950165,3.008115768432617,3.9912614822387695,2.371648073196411,0.91977059841156,1.0,1.0,0.6499999761581421,1.0,2.061075210571289,0.0,0.0,6.481659412384033,0.0,0.0,0.3871381282806396,0.0,0.0,8.0,27.0,2.0,1.0,0.0,0.1792287677526474,-6.883329391479492
MZFCXQDDVQVWJX-UHFFFAOYSA-N,MZFCXQDDVQVWJX,O=C(c1ccco1)N1CCN=C1SCc1c(F)cccc1Cl,geom_drugs,True,batch6,-5.817047119140625,0.2721896469593048,3.033296585083008,4.154482841491699,2.710891008377075,0.9748817086219788,1.0,0.8580414056777954,0.6363636255264282,1.0,1.893234610557556,0.0,0.0519664622843265,4.702672958374023,0.3431308567523956,0.0913871824741363,0.6853358745574951,0.0,0.0,5.0,14.0,3.0,0.0,0.0,0.1634040772914886,-5.817047119140625
MZMOBKSUANBELV-UHFFFAOYSA-N,MZMOBKSUANBELV,N#Cc1c(N)n[nH]c1-c1cc2c([nH]1)CCCC2,geom_drugs,True,batch6,-6.904999256134033,0.3579371869564056,3.453841209411621,4.537020206451416,2.463984966278076,0.7417921423912048,1.0,0.8973469734191895,0.6470588445663452,2.0,1.9421372413635256,0.0,0.0,4.233929634094238,0.5946390628814697,0.0,1.0,0.0,0.0,5.0,18.0,2.0,1.0,0.2285333275794983,0.140913724899292,-6.904999256134033
MZTXHSDLDYVFIW-UHFFFAOYSA-N,MZTXHSDLDYVFIW,CSc1ccccc1NC(=O)c1c(C)noc1C,geom_drugs,True,batch6,-5.560317516326904,0.3073240518569946,1.801438570022583,3.1077120304107666,2.208961725234986,0.8371326327323914,1.0,1.0,0.8888888955116272,0.0,2.2422139644622803,0.0,0.0,3.1820974349975586,0.5142258405685425,0.0,0.5820325613021851,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.29095658659935,-5.560317516326904
MZVZLPAVZDHXLP-UHFFFAOYSA-N,MZVZLPAVZDHXLP,O=C(Nc1ccc(SC(F)F)cc1)c1ccccc1F,geom_drugs,True,batch6,-5.575323581695557,0.3010348975658417,1.383189082145691,1.0734386444091797,2.8062713146209717,0.8479139804840088,1.0,1.0,0.800000011920929,0.0,2.371582508087158,0.0,0.0,5.916376113891602,0.7851307392120361,0.0,0.6497753262519836,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1928643584251403,-5.575323581695557
MZZMVEVGUPIFKI-VOTSOKGWSA-O,MZZMVEVGUPIFKI,O=C(/C=C/c1ccccc1)OC1C[NH+]2CCC1CC2,geom_drugs,True,batch6,-5.775330066680908,0.3061001002788543,0.3985654711723327,2.1096742153167725,3.0527162551879883,0.8981792330741882,1.0,1.0,0.8421052694320679,0.0,2.1988401412963867,0.0,0.0630442723631858,2.000760078430176,0.5552680492401123,0.0903220102190971,1.0,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.1154635474085807,-5.775330066680908
NABDRWMLKBIICZ-UHFFFAOYSA-N,NABDRWMLKBIICZ,CC(C)(C)C(=O)Nc1nc2c(s1)COc1ccccc1-2,geom_drugs,True,batch6,-4.93703556060791,0.2729821801185608,3.14517593383789,4.189598083496094,2.246843099594116,0.912028670310974,1.0,0.8235852122306824,0.6000000238418579,0.0,2.368966817855835,0.0,0.0,2.0627353191375732,0.0,0.0,0.6905282735824585,0.0,0.0,7.0,17.0,3.0,1.0,0.0,0.1483271569013595,-4.93703556060791
NAKGRIPXHJWNSR-UHFFFAOYSA-N,NAKGRIPXHJWNSR,CC(=O)N(/N=C1/C(=O)Nc2ccccc21)c1ccccc1,geom_drugs,True,batch6,-4.628064155578613,0.191006451845169,5.220175266265869,5.820394515991211,1.241222262382507,0.890637993812561,0.6816017627716064,0.6201061010360718,0.380952388048172,1.0,1.7889550924301147,0.0,0.0,5.727998733520508,0.2662954032421112,0.0,0.7306584715843201,0.0,0.0,3.0,10.0,1.0,1.0,0.0059000002220273,0.2121408283710479,-4.628064155578613
NAKUGCPAQTUSBE-IUCAKERBSA-N,NAKUGCPAQTUSBE,O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12,geom_drugs,True,batch6,-7.36390495300293,0.4142929017543793,0.8302770853042603,2.2909224033355713,3.2658660411834717,0.7433978319168091,1.0,1.0,1.0,1.0,1.90521240234375,0.0,0.1058912202715873,4.7175164222717285,0.3729144632816314,0.1883169561624527,0.1868451982736587,0.0,0.0,9.0,22.0,6.0,2.0,0.301499992609024,0.0935705602169036,-7.36390495300293
NARJZUVUBYEUKW-UHFFFAOYSA-N,NARJZUVUBYEUKW,Cc1ccc([N+](=O)[O-])c2c1C(N1CCCC1)C(C)(C)O2,geom_drugs,True,batch6,-3.793349266052246,0.2123531997203827,5.252378940582275,5.977065086364746,1.618857502937317,0.9293190240859984,0.7635008692741394,0.676061749458313,0.3499999940395355,0.0,2.1771891117095947,0.0,0.0078118480741977,5.767024517059326,0.1158423200249672,0.0811413526535034,0.2363059669733047,0.0,0.0,2.0,15.0,1.0,1.0,0.0,0.1377044469118118,-3.793349266052246
NASHEFOOQOUQAV-UHFFFAOYSA-N,NASHEFOOQOUQAV,CCc1c(C)sc(NC(=O)c2cccs2)c1C#N,geom_drugs,True,batch6,-4.298721790313721,0.26041379570961,4.330345630645752,5.120460510253906,1.639393329620361,0.8485161066055298,0.8388671875,0.520400881767273,0.5555555820465088,0.0,2.6324591636657715,0.0,0.0,3.9320034980773926,0.0,0.0,0.4239207208156585,0.0,0.0,2.0,9.0,2.0,0.0,0.0,0.126085489988327,-4.298721790313721
NAYMUUXNCJTSGI-VOTSOKGWSA-N,NAYMUUXNCJTSGI,O=C(/C=C/c1c(F)cccc1Cl)NCc1ccco1,geom_drugs,True,batch6,-6.419628620147705,0.2926034927368164,2.9424140453338623,3.841555595397949,2.243828296661377,0.8398852944374084,0.9877118468284608,0.9318031668663024,0.6315789222717285,1.0,1.862846612930298,0.0,0.0,5.0481061935424805,0.1575792282819748,0.0,0.8103383183479309,0.0,0.0,7.0,15.0,1.0,1.0,0.0,0.1629673093557357,-6.419628620147705
NBDWCOHJPGBZBD-UHFFFAOYSA-N,NBDWCOHJPGBZBD,CC(NC(=O)c1ccc(Cl)cc1)C1CC2CCC1C2,geom_drugs,True,batch6,-5.957145690917969,0.2571994066238403,3.3276782035827637,2.4266886711120605,2.6472623348236084,0.9322723746299744,1.0,1.0,0.6315789222717285,1.0,1.951371431350708,0.0,0.0,3.377781867980957,0.6321908831596375,0.0,0.3887935876846313,1.0,0.9999203085899352,10.0,25.0,2.0,1.0,0.0,0.1905645579099655,-5.957145690917969
NBFSOBNXELOGNI-UHFFFAOYSA-N,NBFSOBNXELOGNI,Cc1ccc(C)c(OCC(=O)NC2CCCCCC2)c1,geom_drugs,True,batch6,-5.733495712280273,0.2551635801792145,0.9225436449050904,1.5863635540008545,3.2928380966186523,1.0056487321853638,1.0,1.0,0.8500000238418579,0.0,2.22171688079834,0.0,0.0,2.5115833282470703,0.027525320649147,0.0,1.0,0.0,0.0,10.0,29.0,3.0,2.0,0.0,0.1761760413646698,-5.733495712280273
NBHMMCLNWZXIOG-UHFFFAOYSA-N,NBHMMCLNWZXIOG,CC(C)c1ccc2oc(=O)cc(CN3CCOCC3)c2c1,geom_drugs,True,batch6,-4.898258209228516,0.261075496673584,3.259241819381714,4.2840681076049805,2.422083854675293,0.982422947883606,1.0,1.0,0.6666666865348816,0.0,2.247309446334839,0.0,0.0073782294057309,5.629876136779785,0.2594731450080871,0.0645703449845314,0.784254789352417,0.0,0.0,9.0,24.0,1.0,2.0,0.0,0.1918170601129531,-4.898258209228516
NBXDILFSHNDOHK-UHFFFAOYSA-N,NBXDILFSHNDOHK,COC(=O)C(=O)N1CC2(C)CNCC(C)(C1)C2=O,geom_drugs,True,batch6,-5.904647350311279,0.3164444267749786,3.113637208938598,2.395024299621582,2.080690383911133,0.8334336876869202,1.0,0.8973469734191895,0.7777777910232544,1.0,2.046034812927246,0.0,0.037465926259756,1.3878203630447388,0.7875658869743347,0.0851513817906379,1.0,0.0,0.0,12.0,18.0,5.0,3.0,0.2181944400072097,0.1478679776191711,-5.904647350311279
NCFBEWUPTSGHKG-UHFFFAOYSA-N,NCFBEWUPTSGHKG,Cc1ccc(O)c(NC(=O)c2onc(C)c2Cl)c1,geom_drugs,True,batch6,-5.753764629364014,0.2886586189270019,3.3654963970184326,3.3449583053588867,1.2379759550094604,0.7876129150390625,0.868712306022644,0.6079601049423218,0.6111111044883728,2.0,1.7130123376846311,0.0,0.0,3.567092180252075,0.3824618756771087,0.0,0.7109633684158325,0.0,0.0,5.0,10.0,4.0,3.0,0.2047999948263168,0.2096413075923919,-5.753764629364014
NCMXJSUKDAAOHL-UHFFFAOYSA-N,NCMXJSUKDAAOHL,CN(C)C(=O)C1C2NC(=S)N(c3ccccc3)C1(C)Oc1ccccc12,geom_drugs,True,batch6,-3.1331849098205566,0.1650650352239608,6.2869110107421875,6.051661014556885,0.4168718755245209,1.1736774444580078,0.6597269773483276,0.598231315612793,0.2692307829856872,0.0,2.3608951568603516,0.0,0.0,7.440319061279297,0.5398228764533997,0.0,0.2740273475646972,0.0,0.0,3.0,11.0,1.0,1.0,0.0,0.1966012716293335,-3.1331849098205566
NCOSXFCLEZAKOB-UHFFFAOYSA-O,NCOSXFCLEZAKOB,O=C(C[NH+]1CCCCCC1)NCC1CCCO1,geom_drugs,True,batch6,-5.512706756591797,0.2964930236339569,1.5024027824401855,2.807781457901001,3.0745840072631836,0.8857921361923218,1.0,1.0,0.8235294222831726,0.0,2.2940919399261475,0.0,0.0309488829225301,4.190981388092041,0.0,0.0791223272681236,0.1930308789014816,0.0,0.0,9.0,25.0,4.0,3.0,0.0,0.1471216827630996,-5.512706756591797
NCPLYDUUMCVVRD-UHFFFAOYSA-N,NCPLYDUUMCVVRD,CC(C)(C)c1cc(CCC(=O)N2CCC2)cc(C(C)(C)C)c1O,geom_drugs,True,batch6,-5.02164363861084,0.25009486079216,4.053760051727295,4.916972637176514,1.8372443914413452,1.186867356300354,1.0,0.9232904314994812,0.47826087474823,0.0,2.2420759201049805,0.0,0.0,7.990132808685303,0.2768761217594147,0.0,0.3304980993270874,0.0,0.0,11.0,19.0,2.0,1.0,0.0,0.1938283294439315,-5.02164363861084
NCQQPRUQJZARLC-UHFFFAOYSA-N,NCQQPRUQJZARLC,c1cc2c3c(cccc3c1)NC1(CCC3(CC1)Nc1cccc4cccc(c14)N3)N2,geom_drugs,True,batch6,-4.391907691955566,0.2400070428848266,4.858397483825684,5.898005485534668,1.911515235900879,1.2792831659317017,1.0,1.0,0.5,1.0,1.7450716495513916,0.0,0.0,3.551199436187744,0.5623283982276917,0.0,1.0,0.0,0.0,8.0,21.0,2.0,2.0,0.0,0.5771670341491699,-4.391907691955566
NCRDMLIGAPJWAS-UHFFFAOYSA-N,NCRDMLIGAPJWAS,O=C(Nc1ccccn1)C1(c2cccs2)CCOCC1,geom_drugs,True,batch6,-4.710036754608154,0.2248498201370239,3.679810523986816,4.828475475311279,2.558335065841675,0.9147526621818542,0.8508930802345276,0.6460495591163635,0.5,1.0,2.005482912063598,0.0,0.0,4.565159320831299,0.207939013838768,0.0,0.5491755604743958,0.0,0.0,3.0,12.0,3.0,1.0,0.0,0.1787229478359222,-4.710036754608154
NCRUAUCUBRNXGY-UHFFFAOYSA-N,NCRUAUCUBRNXGY,COc1ccc(C(=O)Oc2ccc[nH]c2=O)cc1,geom_drugs,True,batch6,-6.301933765411377,0.3665980398654938,0.8086778521537781,2.3452181816101074,3.048520088195801,0.7641577124595642,1.0,1.0,0.8888888955116272,0.0,2.3053107261657715,0.0,0.0149071151390671,1.8164430856704712,0.2879412770271301,0.0481125563383102,0.7370411157608032,0.0,0.0,0.0,17.0,4.0,2.0,0.1118666678667068,0.1338421404361724,-6.301933765411377
NCXZQRZRYZFANR-UHFFFAOYSA-N,NCXZQRZRYZFANR,c1ccc2c(C3=NNC(=NC4CC4)SC3)c[nH]c2c1,geom_drugs,True,batch6,-6.02517557144165,0.2976739704608917,1.741370439529419,3.2731006145477295,2.653360366821289,0.8540214896202087,1.0,0.9192217588424684,0.7368420958518982,0.0,2.2579774856567383,0.0,0.0,2.195711851119995,0.0408344194293022,0.0,0.7711548805236816,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1760536879301071,-6.02517557144165
NDVWJZWMKPEUHP-UHFFFAOYSA-N,NDVWJZWMKPEUHP,CC(=O)Nc1ccc(Oc2cncc(Cl)c2)nc1,geom_drugs,True,batch6,-5.390503883361816,0.3328841626644134,0.4567747414112091,1.706600546836853,3.2178993225097656,0.7857778072357178,1.0,0.86733478307724,0.8333333134651184,1.0,2.0839591026306152,0.0,0.0,4.21091365814209,0.5976938009262085,0.0,0.5298801064491272,0.0,0.0,2.0,14.0,5.0,2.0,0.0684999972581863,0.1226124837994575,-5.390503883361816
NDWYEVRUMZGNSN-UHFFFAOYSA-N,NDWYEVRUMZGNSN,O=C(COc1ccccc1Cl)Nn1cnnc1,geom_drugs,True,batch6,-6.299821853637695,0.3741321265697479,1.8322492837905884,1.3700711727142334,2.1048429012298584,0.7340788245201111,1.0,0.8333140015602112,0.7647058963775635,1.0,1.881951093673706,0.0,0.0,2.206291437149048,0.5876496434211731,0.0,0.5316789150238037,0.0,0.0,5.0,15.0,4.0,1.0,0.1004444435238838,0.1643120199441909,-6.299821853637695
NELQVCLPPTUHMK-UHFFFAOYSA-N,NELQVCLPPTUHMK,c1ccc(Cc2nnc(N3CCCCC3)c3ccccc23)cc1,geom_drugs,True,batch6,-5.627823352813721,0.2494755089282989,3.8045895099639897,4.260438442230225,1.7205058336257937,1.050523281097412,1.0,1.0,0.5652173757553101,1.0,1.7634451389312744,0.0,0.0161707792431116,5.2497639656066895,0.2621450126171112,0.0924562960863113,0.8796204328536987,0.0,0.0,3.0,17.0,2.0,0.0,0.0,0.1444931924343109,-5.627823352813721
NFDFQCUYFHCNBW-SCGPFSFSSA-N,NFDFQCUYFHCNBW,C/C=C(/C(=C/C)c1ccc(O)cc1)c1ccc(O)cc1,geom_drugs,True,batch6,-4.0987043380737305,0.235587477684021,4.315460681915283,5.064114093780518,1.439394474029541,0.9341362118721008,0.8754252195358276,0.7935730814933777,0.5,0.0,2.272313356399536,0.0,0.0,2.743678331375122,0.0895414277911186,0.0,0.4325921833515167,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.130618616938591,-4.0987043380737305
NFGBCARGVKADJN-UHFFFAOYSA-O,NFGBCARGVKADJN,C[NH+](CCOC(=O)c1cccc(Br)c1)C(C)(C)C,geom_drugs,True,batch6,-5.488317489624023,0.2749237418174743,0.5952169299125671,1.4749526977539062,3.2500715255737305,0.9421362280845642,1.0,1.0,0.8333333134651184,0.0,2.338889837265014,0.0,0.022417526692152,1.1036866903305054,0.7833446860313416,0.0672539323568344,1.0,0.0,0.0,9.0,23.0,3.0,2.0,0.0,0.1359850764274597,-5.488317489624023
NFIIFHAYGSGTOB-UHFFFAOYSA-N,NFIIFHAYGSGTOB,CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1,geom_drugs,True,batch6,-5.712838172912598,0.1860362142324447,4.4132161140441895,4.910971641540527,1.4716484546661377,0.9130322337150574,0.7334886789321899,0.6719930768013,0.380952388048172,2.0,1.78399658203125,0.0,0.0,5.364157676696777,0.4158576130867004,0.0,0.7449237704277039,0.0,0.0,5.0,13.0,1.0,0.0,0.0048000002279877,0.2322873175144195,-5.712838172912598
NFPJNMWIZIPSSF-UHFFFAOYSA-N,NFPJNMWIZIPSSF,Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCCC1,geom_drugs,True,batch6,-6.711555480957031,0.2668914794921875,0.4674094319343567,2.035897970199585,3.205526351928711,1.0152544975280762,1.0,1.0,0.8571428656578064,0.0,2.146376848220825,0.0,0.0279063750058412,2.6166064739227295,0.1592029482126236,0.0607695803046226,0.3466023206710815,0.0,0.0,10.0,28.0,3.0,2.0,0.0,0.5730379819869995,-6.711555480957031
NFRZLVDOMKNAJV-UHFFFAOYSA-N,NFRZLVDOMKNAJV,CC(C)c1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2,geom_drugs,True,batch6,-5.293221950531006,0.225709468126297,4.525449275970459,3.5378706455230713,1.2253015041351318,0.9223225712776184,0.8633261919021606,0.7757669687271118,0.4210526347160339,1.0,1.820345401763916,0.0,0.0,7.597529411315918,0.6224228143692017,0.0,0.2853439152240753,0.0,0.0,6.0,17.0,0.0,1.0,0.0,0.2282906323671341,-5.293221950531006
NFSOIOKNJWDWBC-UHFFFAOYSA-N,NFSOIOKNJWDWBC,O=C(Nc1nc2c(c(=O)[nH]1)CCCC2)C1CC1,geom_drugs,True,batch6,-6.2862629890441895,0.3537850975990295,0.8701686263084412,1.3069140911102295,3.25006103515625,0.759311854839325,1.0,0.9711086750030518,0.8823529481887817,1.0,1.945175051689148,0.0,0.0,2.984565019607544,0.0,0.0,0.422185331583023,1.0,0.9985913038253784,7.0,19.0,5.0,0.0,0.2475000023841858,0.1346075683832168,-6.2862629890441895
NFZMNMTUHIRBTA-UHFFFAOYSA-N,NFZMNMTUHIRBTA,O=C(NC1CCCCCC1)C(=S)N1CCOCC1,geom_drugs,True,batch6,-6.115693092346191,0.2706234753131866,0.5227166414260864,2.028796434402466,3.3685567378997803,0.9197419285774232,1.0,1.0,0.8888888955116272,0.0,2.226962089538574,0.0,0.0,2.0080244541168213,0.0,0.0,0.7643921971321106,0.0,0.0,4.0,25.0,4.0,3.0,0.0,0.5071718692779541,-6.115693092346191
NFZVJHWAJYJGOY-UHFFFAOYSA-N,NFZVJHWAJYJGOY,CN1CCN(c2ccc(-c3ccc4ccccc4n3)cc2)CC1,geom_drugs,True,batch6,-6.156393527984619,0.2969013750553131,1.6079511642456057,3.107266664505005,2.8469972610473633,1.0479713678359983,1.0,1.0,0.6521739363670349,0.0,2.3852667808532715,0.0,0.0990839526057243,4.409913539886475,0.6637998223304749,0.1428707093000412,0.4322663247585296,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.1226158589124679,-6.156393527984619
NFZZWDDVXJIKIV-UHFFFAOYSA-N,NFZZWDDVXJIKIV,COc1cc(NC(=S)NC2CC2)c(OC)cc1Cl,geom_drugs,True,batch6,-5.3214921951293945,0.2644417285919189,3.909363269805908,4.803564548492432,2.2350566387176514,0.8806595206260681,0.9588088393211364,0.7595522999763489,0.6111111044883728,1.0,2.09968900680542,0.0,0.0,6.469967365264893,0.1234297752380371,0.0,0.2720427513122558,0.0,0.0,7.0,14.0,3.0,4.0,0.0,0.1500426232814788,-5.3214921951293945
NGCUFROJYDOAAR-UHFFFAOYSA-N,NGCUFROJYDOAAR,CCN(CC)C(=O)c1n[nH]c(=O)c2ccccc12,geom_drugs,True,batch6,-6.146979331970215,0.3130220770835876,2.961655616760254,4.1105780601501465,2.1356558799743652,0.8129318952560425,1.0,0.949233889579773,0.7222222089767456,1.0,1.6778135299682615,0.0,0.0,3.391451835632324,0.0,0.0,0.5686708688735962,0.0,0.0,9.0,19.0,4.0,1.0,0.0807999968528747,0.1452790200710296,-6.146979331970215
NGCWNYFZJSMJDC-UHFFFAOYSA-N,NGCWNYFZJSMJDC,NC(=O)N=Nc1c(O)[nH]c2c(Br)cc(Br)cc12,geom_drugs,True,batch6,-3.764557361602783,0.2364982813596725,4.84610652923584,3.9052772521972656,1.3486930131912231,0.757648766040802,0.5395113229751587,0.2472286969423294,0.4117647111415863,2.0,1.6379358768463137,0.0,0.0144325196743011,2.0302791595458984,0.1522741764783859,0.0406375676393508,0.6680629253387451,0.0,0.0,6.0,4.0,4.0,2.0,0.4869999885559082,0.0828052386641502,-3.764557361602783
NGFPILQBEUNZPU-UHFFFAOYSA-N,NGFPILQBEUNZPU,S=C(NCCc1ccccc1)NCc1cccs1,geom_drugs,True,batch6,-5.305972576141357,0.2787123024463653,2.4320216178894043,3.4817426204681396,3.0510127544403076,0.8955411911010742,1.0,0.8235852122306824,0.6666666865348816,0.0,2.5219380855560303,0.0,0.0,2.6381969451904297,0.7604414820671082,0.0,0.9571082592010498,0.0,0.0,6.0,17.0,2.0,2.0,0.0,0.194956749677658,-5.305972576141357
NGHLNPLQVZRRAJ-UHFFFAOYSA-N,NGHLNPLQVZRRAJ,Cc1ccc(C(=O)NNC(=O)c2cccs2)cc1,geom_drugs,True,batch6,-4.9982380867004395,0.3234189450740814,1.9490240812301636,2.0674495697021484,2.568511724472046,0.8123584389686584,1.0,0.7676295638084412,0.7777777910232544,0.0,2.34291672706604,0.0,0.0,2.9769883155822754,0.0,0.0,0.5528068542480469,0.0,0.0,1.0,13.0,4.0,0.0,0.0,0.1494394093751907,-4.9982380867004395
NGIPFNFQFBJHSJ-UHFFFAOYSA-N,NGIPFNFQFBJHSJ,CCOC(=O)c1ccccc1NC(=O)c1cccs1,geom_drugs,True,batch6,-4.115993022918701,0.2311453819274902,4.047388076782227,4.645737648010254,1.5683977603912354,0.8522437214851379,0.7334548830986023,0.4466391503810882,0.4736842215061188,1.0,1.9755080938339231,0.0,0.0203212592750787,5.057249546051025,0.4829610884189605,0.0481350980699062,0.5274477601051331,0.0,0.0,4.0,8.0,3.0,1.0,0.0,0.1804865896701812,-4.115993022918701
NGMMOWLGEFIAAV-UHFFFAOYSA-N,NGMMOWLGEFIAAV,Cc1cc(N)ccc1NC(=O)CN1CCCC1,geom_drugs,True,batch6,-6.457955837249756,0.3478223085403442,1.8587384223937988,3.4852044582366943,2.368478775024414,0.8193835020065308,1.0,0.8973469734191895,0.7647058963775635,1.0,1.978071928024292,0.0,0.0870861560106277,4.53989315032959,0.4529639482498169,0.1364183723926544,0.9137012362480164,1.0,0.5817058682441711,10.0,18.0,4.0,2.0,0.0,0.183078184723854,-6.457955837249756
NGPSNKMGBYGXJW-UHFFFAOYSA-N,NGPSNKMGBYGXJW,Cc1cc(OCCCN2CCCC2)ccc1Cl,geom_drugs,True,batch6,-5.293843746185303,0.3501347601413727,1.3126542568206787,1.4507842063903809,3.0804054737091064,0.8738924860954285,1.0,1.0,0.7647058963775635,0.0,2.313584566116333,0.0,0.1386088728904724,3.6224892139434814,0.4596685171127319,0.14493428170681,1.0,0.0,0.0,8.0,24.0,2.0,2.0,0.0,0.120934672653675,-5.293843746185303
NGWJNKNPHSHBJZ-UHFFFAOYSA-N,NGWJNKNPHSHBJZ,Cc1cccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)c1,geom_drugs,True,batch6,-4.8790669441223145,0.2612785696983337,2.471250534057617,1.4977036714553833,1.53605854511261,0.9597132802009584,1.0,1.0,0.75,0.0,2.3012821674346924,0.0,0.0,1.986884832382202,0.6932698488235474,0.0,0.7291233539581299,0.0,0.0,10.0,22.0,3.0,0.0,0.0,0.275929719209671,-4.8790669441223145
NHNGHVMVHQCWQC-UHFFFAOYSA-O,NHNGHVMVHQCWQC,CN1CC[NH+](CC(=O)C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch6,-5.69648551940918,0.3032900989055633,2.311474323272705,2.068187713623047,2.9276607036590576,1.0160859823226929,1.0,1.0,0.699999988079071,0.0,2.332767963409424,0.0,0.1089390218257904,3.761596918106079,0.3941697180271148,0.1178763434290885,0.6121280789375305,0.0,0.0,11.0,31.0,2.0,1.0,0.0,0.1158621832728385,-5.69648551940918
NHOCPVFXVFBLNN-UHFFFAOYSA-N,NHOCPVFXVFBLNN,O=C(Nc1cccc2ccccc12)c1cc2c(cc1Br)OCO2,geom_drugs,True,batch6,-5.19780158996582,0.2468264102935791,4.503852844238281,4.841604232788086,1.7751140594482422,0.9820788502693176,0.9961025714874268,0.7968460321426392,0.52173912525177,1.0,1.8581180572509768,0.0,0.0,4.892756938934326,0.2557283937931061,0.0,0.5751612782478333,0.0,0.0,1.0,13.0,3.0,3.0,0.0,0.1351456940174102,-5.19780158996582
NHUJZKSWLHWUDD-UHFFFAOYSA-N,NHUJZKSWLHWUDD,CCN1C2=C(C(=O)CCC2)C(c2ccc(O)cc2)C2=C1CCCC2=O,geom_drugs,True,batch6,-4.130298137664795,0.1788086742162704,5.315072536468506,5.325019836425781,0.5093192458152771,1.1347956657409668,0.75384521484375,0.6979365348815918,0.3199999928474426,1.0,1.7795480489730835,0.0,0.0,10.758648872375488,0.0,0.0,0.5140185952186584,1.0,0.97972309589386,3.0,14.0,1.0,2.0,0.0,0.2927094101905823,-4.130298137664795
NIAQMWATYHOYPQ-UHFFFAOYSA-N,NIAQMWATYHOYPQ,O=C(Nc1ccc(F)cc1F)C1(c2cccs2)CCOCC1,geom_drugs,True,batch6,-5.382662296295166,0.2599522471427917,2.8451731204986572,4.127727508544922,2.4243359565734863,0.9674552083015442,1.0,0.9427330493927002,0.6363636255264282,0.0,2.4202170372009277,0.0,0.0,3.839653253555298,0.3327935934066772,0.0,0.1430101692676544,0.0,0.0,5.0,16.0,2.0,0.0,0.0,0.1255895048379898,-5.382662296295166
NIKFQARTHANUFX-UHFFFAOYSA-N,NIKFQARTHANUFX,OCCN1CCN(C(=S)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch6,-4.749526500701904,0.2668761312961578,3.286686897277832,4.220622539520264,2.8988053798675537,0.9005304574966431,1.0,0.8276538848876953,0.6111111044883728,1.0,1.9224003553390503,0.0,0.0,2.232870578765869,0.9198041558265686,0.0,0.4173101782798767,1.0,0.9582279324531556,5.0,19.0,3.0,2.0,0.0,0.0959777534008026,-4.749526500701904
NIPXLHWMDHAKQP-UHFFFAOYSA-N,NIPXLHWMDHAKQP,O=C(NN=C1CCCC1)c1cc(Cl)cc(Cl)c1O,geom_drugs,True,batch6,-4.075798511505127,0.2923522591590881,4.252448558807373,4.119868755340576,0.9325573444366456,0.8324874639511108,0.9287234544754028,0.7238799929618835,0.5555555820465088,0.0,2.3798582553863525,0.0,0.0,4.845548629760742,0.3227094113826751,0.0,0.4658101797103882,0.0,0.0,8.0,15.0,3.0,0.0,0.0211249999701976,0.1280098259449005,-4.075798511505127
NIQCZCOHEXCDPN-IUXPMGMMSA-N,NIQCZCOHEXCDPN,C/C(=N/Nc1ncc(Br)cn1)c1ccc(Br)cc1,geom_drugs,True,batch6,-4.572154998779297,0.296026200056076,2.442699193954468,3.8771274089813232,2.6362340450286865,0.8571183085441589,1.0,0.8446642756462097,0.7777777910232544,0.0,2.3334438800811768,0.0,0.0,1.943037748336792,0.0045764474198222,0.0,0.4357251524925232,0.0,0.0,4.0,13.0,4.0,0.0,0.0,0.1312533468008041,-4.572154998779297
NISLLQUWIJASOV-UHFFFAOYSA-N,NISLLQUWIJASOV,CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1,geom_drugs,True,batch6,-6.419004440307617,0.2435099631547927,1.6815916299819946,2.9672703742980957,2.0995583534240723,1.0265233516693115,1.0,1.0,0.8181818127632141,1.0,1.9870140552520752,0.0,0.0,2.570178985595703,0.8234157562255859,0.0,0.7329665422439575,0.0,0.0,12.0,28.0,4.0,0.0,0.0,0.1919483095407486,-6.419004440307617
NITCNTVBKPTKSV-CATOGVHLSA-N,NITCNTVBKPTKSV,CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1,geom_drugs,True,batch6,-4.422929286956787,0.3111667335033417,6.045290470123291,5.948580265045166,1.102748990058899,1.402121901512146,1.0,0.9970521926879884,0.3548386991024017,0.0,2.209601402282715,0.0,0.1359257996082306,3.6176018714904785,0.6399320960044861,0.1419829428195953,1.0,0.0,0.0,5.0,20.0,1.0,1.0,0.0,0.2359213083982467,-4.422929286956787
NIUAGZPKSVQRLN-NTEUORMPSA-N,NIUAGZPKSVQRLN,CN(C)C/C=C/C(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,-5.279878616333008,0.2213002145290374,3.972967147827149,4.772326946258545,1.8730835914611816,0.9737347960472108,0.927312195301056,0.8454599976539612,0.5,2.0,1.8171685934066772,0.0,0.0011062934063374,7.196811676025391,0.0,0.1200356110930442,0.0685221925377845,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1519940942525863,-5.279878616333008
NIUUWDFMVWJKAN-UHFFFAOYSA-N,NIUUWDFMVWJKAN,Cc1sc(NC(=O)c2ccc(F)cc2)c(CN2CCCCCC2)c1C,geom_drugs,True,batch6,-5.013703346252441,0.2207616120576858,4.5534772872924805,5.06737756729126,1.389936923980713,1.197763442993164,0.8660117387771606,0.6967204213142395,0.4000000059604645,1.0,2.0101633071899414,0.0,0.0315277129411697,5.297175407409668,0.4102136194705963,0.0946705788373947,0.6891329884529114,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.1428250968456268,-5.013703346252441
NIVQIHDOPLWPTB-UHFFFAOYSA-N,NIVQIHDOPLWPTB,Cc1cc(NC(=O)c2ccc(Br)cc2)nc(C)n1,geom_drugs,True,batch6,-5.12471342086792,0.3124055862426758,0.5820987820625305,2.0756001472473145,3.137620210647583,0.8289319276809692,1.0,0.9410965442657472,0.8333333134651184,0.0,2.3786275386810303,0.0,0.0,1.4572843313217163,0.5462316870689392,0.0,1.0,0.0,0.0,3.0,16.0,4.0,0.0,0.0,0.1660972386598587,-5.12471342086792
NIVRHNCCZCOSEE-UHFFFAOYSA-N,NIVRHNCCZCOSEE,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1F,geom_drugs,True,batch6,-4.914722919464111,0.2567140758037567,4.453908443450928,5.234957218170166,2.015123128890991,1.1799283027648926,1.0,0.8442438840866089,0.5,0.0,2.2332329750061035,0.0,0.0146678276360034,4.187749862670898,0.2773937582969665,0.037439115345478,0.586388111114502,0.0,0.0,3.0,15.0,3.0,0.0,0.0,0.2532920837402344,-4.914722919464111
NIYKEZIDZFLYKJ-UHFFFAOYSA-N,NIYKEZIDZFLYKJ,Cc1nn(C)cc1CNC(=O)c1ccc(Br)o1,geom_drugs,True,batch6,-5.924562931060791,0.339780330657959,1.4574979543685913,3.087012529373169,2.3793280124664307,0.7898494601249695,1.0,0.9232904314994812,0.8235294222831726,0.0,2.149650812149048,0.0,0.0,3.68773889541626,0.297637790441513,0.0,0.5136013031005859,0.0,0.0,5.0,19.0,5.0,2.0,0.0010000000474974,0.1657149791717529,-5.924562931060791
NJJAIWALWICWIB-UHFFFAOYSA-N,NJJAIWALWICWIB,Cc1ccnc(NC2(C(F)(F)F)N=C3SCCN3C2=O)c1,geom_drugs,True,batch6,-6.537008285522461,0.297871470451355,1.5358824729919434,1.2550784349441528,2.7584354877471924,0.873691737651825,1.0,0.8718238472938538,0.8095238208770752,1.0,1.6220252513885498,0.0,0.0444852374494075,1.8782318830490112,0.390349805355072,0.0688496530055999,0.9315924644470216,0.0,0.0,10.0,16.0,5.0,0.0,0.0,0.3976814150810241,-6.537008285522461
NJKRFQIWDJSYOK-UHFFFAOYSA-N,NJKRFQIWDJSYOK,Cc1cccc(C)c1NC(=O)CN1CCNCC1,geom_drugs,True,batch6,-5.269681930541992,0.3475342392921448,1.7034680843353271,3.3009591102600098,2.551553726196289,0.8816057443618774,1.0,1.0,0.7777777910232544,0.0,2.202425003051758,0.0,0.1404511332511901,3.748501300811768,0.5664194226264954,0.1514223664999008,0.1037134900689125,0.0,0.0,10.0,24.0,4.0,2.0,0.0,0.1733596175909042,-5.269681930541992
NJLAWKXFFMAQLJ-UHFFFAOYSA-N,NJLAWKXFFMAQLJ,CN(NS(C)(=O)=O)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch6,-6.427276134490967,0.3441698551177978,1.5772360563278198,1.1686946153640747,2.53641939163208,0.7894193530082703,1.0,0.8852009773254395,0.8333333134651184,0.0,2.2232847213745117,0.0,0.0090299556031823,4.140292644500732,0.7393811941146851,0.0112636983394622,0.4519043564796448,0.0,0.0,4.0,17.0,5.0,0.0,0.0383333340287208,0.2368730008602142,-6.427276134490967
NJUCKTGVTQLAHS-UHFFFAOYSA-N,NJUCKTGVTQLAHS,CCC(Oc1cccc(Cl)c1)C(=O)N1CCCN(C)CC1,geom_drugs,True,batch6,-5.967373847961426,0.2798422873020172,0.569939374923706,1.493167757987976,3.4250400066375732,1.0467383861541748,1.0,1.0,0.761904776096344,1.0,2.0546562671661377,0.0,0.0832695141434669,4.478713035583496,0.4901160597801208,0.1253186017274856,0.8522619605064392,0.0,0.0,10.0,28.0,4.0,3.0,0.0,0.1673849523067474,-5.967373847961426
NKQZJNZTZBKTAK-UHFFFAOYSA-N,NKQZJNZTZBKTAK,CC[n+]1cc(C)ccc1/C=C/c1ccc(N(C)C)cc1,geom_drugs,True,batch6,-6.1244401931762695,0.2565571963787079,2.276421546936035,3.4260690212249756,2.450639247894287,0.9921720623970032,1.0,1.0,0.75,0.0,2.2534117698669434,0.0,0.0,5.171393871307373,0.2590084969997406,0.0,0.8205215334892273,0.0,0.0,3.0,25.0,2.0,1.0,0.0,0.1456876546144485,-6.1244401931762695
NKTKIUMYRPZGOC-UHFFFAOYSA-N,NKTKIUMYRPZGOC,CC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2)n1,geom_drugs,True,batch6,-3.0690577030181885,0.2520767748355865,4.462501525878906,3.600691318511963,1.133554220199585,1.017548441886902,0.8687461018562317,0.7198113203048706,0.4761904776096344,1.0,1.8496527671813965,0.0,0.0905261263251304,3.4406838417053223,0.3413524031639099,0.0918466821312904,0.4139333665370941,0.0,0.0,8.0,13.0,2.0,1.0,0.0,0.1376278698444366,-3.0690577030181885
NKYUKROTGDGGHB-UHFFFAOYSA-N,NKYUKROTGDGGHB,COc1cccc(N=Cc2ccc(O)cc2O)c1,geom_drugs,True,batch6,-5.92729377746582,0.3768462240695953,3.5630812644958496,4.325265407562256,2.4721648693084717,0.7867527008056641,0.9669330716133118,0.8235852122306824,0.5555555820465088,1.0,1.850126028060913,0.0,0.1177231222391128,3.680917978286743,0.4934341013431549,0.124730572104454,1.0,0.0,0.0,2.0,17.0,2.0,1.0,0.0170833338052034,0.0721196085214614,-5.92729377746582
NLKZVBYUDYDZDU-UHFFFAOYSA-N,NLKZVBYUDYDZDU,Cc1ccc(NC(=O)Nn2cnnc2)cc1Cl,geom_drugs,True,batch6,-6.289702892303467,0.3619877696037292,2.9813413619995117,3.700430154800415,2.019521951675415,0.7462652325630188,0.9766618609428406,0.8333140015602112,0.6470588445663452,2.0,2.0299503803253174,0.0,0.0299921426922082,4.430774688720703,0.3342110514640808,0.0438001416623592,0.8185404539108276,0.0,0.0,7.0,15.0,2.0,1.0,0.0657777786254882,0.2130805850028991,-6.289702892303467
NLNQZNNOWHAXNU-UHFFFAOYSA-N,NLNQZNNOWHAXNU,O=C(Cc1cccc2ccccc12)NCC1CCCO1,geom_drugs,True,batch6,-5.528141498565674,0.2688933312892914,2.9935123920440674,3.3556015491485596,1.5199321508407593,0.925849437713623,1.0,1.0,0.6499999761581421,0.0,2.2780230045318604,0.0,0.0,3.2916159629821777,0.4453035593032837,0.0,0.4748956561088562,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.2872405350208282,-5.528141498565674
NLPXSBKAHDIPHA-UKTHLTGXSA-O,NLPXSBKAHDIPHA,O=C(C[n+]1ccccc1)N/N=C/c1ccco1,geom_drugs,True,batch6,-5.4379963874816895,0.3742202520370483,2.9690027236938477,3.9979007244110103,3.0196549892425537,0.7468100190162659,0.9642756581306458,0.6979365348815918,0.6470588445663452,0.0,2.3486082553863525,0.0,0.0205907542258501,3.723053455352783,0.0,0.0440967231988906,0.7416619658470154,0.0,0.0,5.0,14.0,4.0,0.0,0.0,0.1874945759773254,-5.4379963874816895
NMBZINJRGOLNHQ-UHFFFAOYSA-N,NMBZINJRGOLNHQ,CCOC(=O)c1c(C)[nH]c2c1cc(O)c1ccccc12,geom_drugs,True,batch6,-6.783836364746094,0.2764005959033966,2.8526382446289062,2.2311391830444336,2.2178895473480225,0.8699067831039429,1.0,0.9711086750030518,0.6499999761581421,2.0,1.9802650213241575,0.0,0.0150590743869543,1.8926918506622312,0.1941209584474563,0.0461728312075138,0.5920076370239258,0.0,0.0,4.0,19.0,3.0,3.0,0.0289999991655349,0.1493099331855774,-6.783836364746094
NMIYIWDEXLKJGO-UHFFFAOYSA-N,NMIYIWDEXLKJGO,CC1=C(C#N)C(c2ccc(O)cc2)C(C#N)=C(C)N1,geom_drugs,True,batch6,-4.9310078620910645,0.2369707226753235,4.649081230163574,4.899496078491211,1.3497430086135864,0.8415197134017944,0.7690408825874329,0.6201061010360718,0.4736842215061188,1.0,1.6995649337768557,0.0,0.0,9.189985275268556,0.0,0.0,0.8255482316017151,0.0,0.0,2.0,11.0,2.0,1.0,0.1653333306312561,0.3484134078025818,-4.9310078620910645
NMJAUHAIMXYPSJ-UHFFFAOYSA-N,NMJAUHAIMXYPSJ,COc1cccc(S(=O)(=O)Nc2cccnc2)c1,geom_drugs,True,batch6,-4.197325229644775,0.3143058717250824,3.7706737518310542,4.454160213470459,1.4575607776641846,0.8000286817550659,0.9684175252914428,0.6201061010360718,0.6666666865348816,1.0,2.0333058834075928,0.0,0.0,4.290548801422119,0.4314214885234833,0.0,0.4918746650218963,0.0,0.0,3.0,11.0,4.0,1.0,0.1105333343148231,0.1301150768995285,-4.197325229644775
NMMKMJYWBKFVKJ-UHFFFAOYSA-O,NMMKMJYWBKFVKJ,CC(C[NH+]1CCCCC1)OC(=O)c1ccccc1F,geom_drugs,True,batch6,-6.543558120727539,0.304480105638504,1.7268855571746826,3.308990955352783,2.635876178741455,0.9157276153564452,1.0,1.0,0.7894737124443054,0.0,2.4085960388183594,0.0,0.072563849389553,3.4828131198883057,0.4403615295886993,0.0740294232964515,0.7422707080841064,0.0,0.0,2.0,23.0,3.0,1.0,0.0,0.1584318876266479,-6.543558120727539
NMVHFUQDNLZNJJ-UHFFFAOYSA-N,NMVHFUQDNLZNJJ,CCC(C(=O)NC1CCN(C)CC1)c1ccccc1,geom_drugs,True,batch6,-5.9465413093566895,0.303435355424881,0.5701122879981995,1.1724449396133425,3.052238702774048,0.9594838619232178,1.0,1.0,0.8947368264198303,0.0,2.217939853668213,0.0,0.0935897082090377,4.466665267944336,0.5725014209747314,0.1397745162248611,0.3912196159362793,0.0,0.0,10.0,28.0,2.0,2.0,0.0,0.3137825429439544,-5.9465413093566895
NMVJJEDURJILIY-UHFFFAOYSA-N,NMVJJEDURJILIY,Cc1ccc2c(c1)c1c(n2CC(O)CN2CCCCC2C)CCCC1,geom_drugs,True,batch6,-5.459204196929932,0.2783533632755279,3.8089911937713623,4.995903015136719,2.3444957733154297,1.241835117340088,1.0,1.0,0.4799999892711639,1.0,1.6425409317016602,0.0,0.0851827189326286,2.655496835708618,0.8379926085472107,0.0917364209890365,1.0,0.0,0.0,10.0,26.0,3.0,2.0,0.0,0.1906490176916122,-5.459204196929932
NNCJNZLSIUWYRF-UHFFFAOYSA-N,NNCJNZLSIUWYRF,CC1(C2CC(C(F)(F)F)n3nc(C(=O)O)cc3N2)CC1,geom_drugs,True,batch6,-4.324138641357422,0.2165529876947403,4.299659729003906,3.499617099761963,1.3835586309432983,0.8452759981155396,0.6910565495491028,0.39475217461586,0.5,1.0,1.9308379888534544,0.0,0.0027930906508117,5.361130714416504,0.5881066918373108,0.0089779393747448,0.5476388335227966,0.0,0.0,2.0,6.0,5.0,3.0,0.1191666647791862,0.124181218445301,-4.324138641357422
NNCKPXTUKVSBID-UHFFFAOYSA-O,NNCKPXTUKVSBID,Cc1ccc2ncnc([NH2+]CCC(=O)O)c2c1,geom_drugs,True,batch6,-3.706900835037231,0.3416306674480438,3.486732244491577,4.3006272315979,1.9558830261230469,0.7540931701660156,0.8945356607437134,0.5722878575325012,0.6470588445663452,0.0,2.283259153366089,0.0,0.0,3.4682059288024902,0.0084424847736954,0.0,0.6732837557792664,0.0,0.0,0.0,10.0,5.0,3.0,0.328166663646698,0.1467309147119522,-3.706900835037231
NNJVILVZKWQKPM-UHFFFAOYSA-O,NNJVILVZKWQKPM,CC[NH+](CC)CC(=O)Nc1c(C)cccc1C,geom_drugs,True,batch6,-5.733469486236572,0.2898622751235962,1.2767800092697144,2.852673053741455,2.8607046604156494,0.8881720304489136,1.0,1.0,0.8235294222831726,0.0,2.2407021522521973,0.0,0.0183776468038558,5.141680717468262,0.0,0.0943313241004943,0.2981108129024505,0.0,0.0,7.0,23.0,3.0,0.0,0.0,0.1307013481855392,-5.733469486236572
NNPHQHBXJYJPBM-UHFFFAOYSA-N,NNPHQHBXJYJPBM,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)nc1,geom_drugs,True,batch6,-5.460054874420166,0.3153504431247711,3.70455551147461,4.650792598724365,1.7209241390228271,0.7954408526420593,0.9190678596496582,0.7198113203048706,0.5789473652839661,0.0,2.203756809234619,0.0,0.0,5.6390509605407715,0.149338960647583,0.0,0.6493895649909973,0.0,0.0,2.0,13.0,3.0,3.0,0.0044999998062849,0.1210954785346984,-5.460054874420166
NNSYALUAKUVTLB-UHFFFAOYSA-N,NNSYALUAKUVTLB,CC(C)(C)c1nnc(NC(=O)c2cccs2)s1,geom_drugs,True,batch6,-4.474653720855713,0.3219953775405884,0.400095671415329,1.6583420038223269,3.1980292797088623,0.8144229650497437,1.0,0.8932783007621765,0.9411764740943908,0.0,2.4263651371002197,0.0,0.0,1.608650803565979,0.6984224319458008,0.0,1.0,0.0,0.0,1.0,15.0,4.0,0.0,0.0,0.1450563818216323,-4.474653720855713
NNWDKRMVHVFPGU-UHFFFAOYSA-N,NNWDKRMVHVFPGU,CCN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CCCC2=O,geom_drugs,True,batch6,-5.367325782775879,0.184608906507492,4.734683513641357,5.464396953582764,2.0399444103240967,0.9610322713851928,0.7336087822914124,0.7336087822914124,0.380952388048172,1.0,1.8851196765899656,0.0,0.0003642530064098,7.236490249633789,0.0,0.0428006649017334,0.7210284471511841,0.0,0.0,1.0,13.0,0.0,0.0,0.0,0.1352744996547699,-5.367325782775879
NNYKASCGRBDZRI-UHFFFAOYSA-N,NNYKASCGRBDZRI,Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1,geom_drugs,True,batch6,-7.130334377288818,0.2740517556667328,0.7472357153892517,2.423645496368408,2.8845722675323486,0.9087311625480652,1.0,1.0,0.8500000238418579,0.0,2.2629036903381348,0.0,0.0,4.756272792816162,0.765757143497467,0.0,0.5861039161682129,0.0,0.0,5.0,27.0,3.0,2.0,0.0,0.1600095778703689,-7.130334377288818
NOGWKIKUGIOGRI-UHFFFAOYSA-O,NOGWKIKUGIOGRI,Cc1ccc2nc(C)cc([NH2+]c3ccc4c(c3)OCCO4)c2c1,geom_drugs,True,batch6,-6.170476913452148,0.2562116682529449,3.222412586212158,4.409434795379639,2.328690767288208,1.0148530006408691,1.0,0.94516521692276,0.5652173757553101,0.0,2.2680511474609375,0.0,0.0041018645279109,7.0218963623046875,0.4306606948375702,0.1580900698900222,0.4272578656673431,0.0,0.0,6.0,18.0,3.0,3.0,0.0,0.1269785016775131,-6.170476913452148
NOMMINDFYOPRPU-UHFFFAOYSA-N,NOMMINDFYOPRPU,O=C(NCCN1CCOCC1)c1ccc(F)cc1,geom_drugs,True,batch6,-5.466591835021973,0.3716240525245666,0.8498612642288208,2.5119454860687256,2.9282565116882324,0.8325161337852478,1.0,1.0,0.8333333134651184,0.0,2.1863815784454346,0.0,0.136601060628891,3.776624917984009,0.3659386932849884,0.1484411805868148,1.0,0.0,0.0,4.0,24.0,3.0,2.0,0.0,0.0996260717511177,-5.466591835021973
NOXWATAPBVSDKV-UHFFFAOYSA-O,NOXWATAPBVSDKV,O=C(NCC[NH+]1CCCC1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-6.645260334014893,0.3508559763431549,0.5779867172241211,2.1894378662109375,2.9650659561157227,0.8903799057006836,1.0,1.0,0.8333333134651184,0.0,2.2057254314422607,0.0,0.1558840274810791,2.9789319038391113,0.6316823959350586,0.1578002721071243,1.0,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1367286741733551,-6.645260334014893
NOZHLLYUPCZXKN-UHFFFAOYSA-N,NOZHLLYUPCZXKN,O=C(COC(=O)c1cc(F)c(F)cc1Cl)NC1CC1,geom_drugs,True,batch6,-5.647061824798584,0.3304827213287353,0.297293484210968,1.9462218284606936,3.1648917198181152,0.8187240362167358,1.0,0.85518878698349,0.7368420958518982,0.0,2.376018762588501,0.0,0.025349086150527,1.6234198808670044,0.4187529683113098,0.0471882000565528,0.7357339262962341,0.0,0.0,3.0,14.0,4.0,2.0,0.0,0.1487811654806137,-5.647061824798584
NPCKDCVZERYMHW-UHFFFAOYSA-N,NPCKDCVZERYMHW,Cc1ccc(C(=O)CNc2ccc(Cl)cc2)cc1,geom_drugs,True,batch6,-5.916199684143066,0.2922368943691253,0.6136428713798523,1.3197485208511353,3.153184652328491,0.8457921147346497,1.0,1.0,0.8888888955116272,1.0,1.8771634101867676,0.0,0.0,2.131749153137207,0.0,0.0,0.7099750638008118,0.0,0.0,2.0,22.0,2.0,1.0,0.0,0.1421049982309341,-5.916199684143066
NPCPIGINVYKDFA-UHFFFAOYSA-N,NPCPIGINVYKDFA,CCCC(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,geom_drugs,True,batch6,-3.5898303985595703,0.252810925245285,4.12910795211792,4.44307279586792,1.3074802160263062,0.9452616572380066,0.9546669721603394,0.7498234510421753,0.5263158082962036,0.0,2.479968309402466,0.0,0.0,6.31323766708374,0.1833231896162033,0.0,0.1768063604831695,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.5494817495346069,-3.5898303985595703
NPFFPPBWQMOXRD-UHFFFAOYSA-N,NPFFPPBWQMOXRD,O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1Cl,geom_drugs,True,batch6,-4.973906993865967,0.271555632352829,1.6028341054916382,3.028862237930298,2.5481274127960205,1.0479713678359983,1.0,1.0,0.7727272510528564,0.0,2.228574752807617,0.0,0.0427600666880607,3.085765838623047,0.0,0.0857995897531509,0.5597741603851318,0.0,0.0,8.0,21.0,3.0,0.0,0.0,0.1435825526714325,-4.973906993865967
NPTWFDQCVYJLHX-UHFFFAOYSA-N,NPTWFDQCVYJLHX,CC(C)NC(=O)CCCc1c[nH]c2ccccc12,geom_drugs,True,batch6,-5.6617631912231445,0.2759343087673187,1.5623056888580322,2.963482141494751,2.7220664024353027,0.8779354691505432,1.0,1.0,0.8333333134651184,1.0,1.7198623418807983,0.0,0.0,1.885120511054993,0.2892855405807495,0.0,0.4882951080799103,0.0,0.0,9.0,26.0,3.0,2.0,0.0,0.2084361761808395,-5.6617631912231445
NPVNREXWYAALLF-UHFFFAOYSA-N,NPVNREXWYAALLF,Cc1cccc(Nc2ccc([N+](=O)[O-])cn2)c1,geom_drugs,True,batch6,-5.883589744567871,0.3756197094917297,2.8986940383911133,3.7895545959472656,1.954286813735962,0.7322150468826294,1.0,0.9192217588424684,0.7058823704719543,1.0,2.0177576541900635,0.0,0.0,5.703307628631592,0.3827078342437744,0.0,0.1376669257879257,0.0,0.0,4.0,17.0,2.0,0.0,0.0537333339452743,0.1677264273166656,-5.883589744567871
NPWMGYZRZUHJCY-UHFFFAOYSA-N,NPWMGYZRZUHJCY,COc1ccccc1C(=O)NC1CCCCCCC1,geom_drugs,True,batch6,-5.681893825531006,0.2554807960987091,3.104764938354492,4.334401607513428,2.12174916267395,0.9393261671066284,1.0,1.0,0.6315789222717285,1.0,2.085776090621948,0.0,0.0,4.482818603515625,0.276131272315979,0.0,0.9923100471496582,0.0,0.0,7.0,26.0,2.0,1.0,0.0,0.1747196465730667,-5.681893825531006
NQAILPIJQPUTRD-CXUHLZMHSA-N,NQAILPIJQPUTRD,O=C(N/N=C/c1cccnc1)c1cccc(Cl)c1,geom_drugs,True,batch6,-5.493741035461426,0.2717966139316559,4.190462112426758,4.993396759033203,2.588042736053467,0.7947239875793457,0.7827182412147522,0.5722878575325012,0.5,1.0,2.028137445449829,0.0,0.0,5.946905612945557,0.1947273015975952,0.0,0.7738612294197083,0.0,0.0,2.0,11.0,3.0,0.0,0.0,0.2441769242286682,-5.493741035461426
NQBVKROKLJCSAP-UHFFFAOYSA-N,NQBVKROKLJCSAP,O=C(CSc1cc(Cl)ccc1Cl)NC1CCCC1,geom_drugs,True,batch6,-6.343390464782715,0.262627899646759,0.8881098628044128,2.6232106685638428,2.771864175796509,0.91314697265625,1.0,1.0,0.7777777910232544,1.0,2.0433077812194824,0.0,0.0,2.8512020111083984,0.6213902235031128,0.0,0.6080700755119324,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.2132783681154251,-6.343390464782715
NQFBZYYUAFJYNS-FPLPWBNLSA-N,NQFBZYYUAFJYNS,CN1C(=O)C(N2CCCCC2)S/C1=C\C(=O)O,geom_drugs,True,batch6,-4.33253288269043,0.2745799720287323,4.138829708099365,4.744522571563721,1.3758139610290527,0.8094336986541748,0.7690070867538452,0.4206956624984741,0.5882353186607361,0.0,2.238971471786499,0.0,0.0152638256549835,5.6547441482543945,0.2821782827377319,0.137699693441391,0.8562763929367065,0.0,0.0,1.0,7.0,4.0,4.0,0.0113333333283662,0.2807076871395111,-4.33253288269043
NQLRQDSDGYHHHH-UHFFFAOYSA-N,NQLRQDSDGYHHHH,CCC(C)(C)NC(=O)c1ccc2c(c1)OCCO2,geom_drugs,True,batch6,-5.743370532989502,0.2958303987979889,2.7253599166870117,3.682838678359986,2.2999730110168457,0.8574910163879395,1.0,0.8454599976539612,0.7222222089767456,0.0,2.1037850379943848,0.0,0.0,4.753159523010254,0.2504538595676422,0.0,0.7401034832000732,0.0,0.0,6.0,15.0,4.0,3.0,0.0,0.2598715126514435,-5.743370532989502
NQOHIKXQSXBTLV-YFHOEESVSA-N,NQOHIKXQSXBTLV,O=C1C=Cc2ccccc2/C1=C/c1[nH]c(=O)[nH]c1O,geom_drugs,True,batch6,-5.36289644241333,0.3406111299991607,4.042675495147705,3.1401751041412354,0.737932026386261,0.7703225612640381,0.9410965442657472,0.9410965442657472,0.5789473652839661,0.0,2.257772922515869,0.0,0.0008199727162718,7.2014689445495605,0.5569271445274353,0.044900719076395,0.1026061102747917,0.0,0.0,4.0,16.0,0.0,2.0,0.0,0.3462568819522857,-5.36289644241333
NQRAENRXDKBACU-UHFFFAOYSA-N,NQRAENRXDKBACU,CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C(C)(C)C)cc1,geom_drugs,True,batch6,-0.2940833270549774,0.2234000116586685,5.060056209564209,6.182919979095459,2.246229410171509,1.4473692178726196,0.8935935497283936,0.7445386648178101,0.3548386991024017,0.0,2.146001100540161,0.0,3.560691311577102e-06,9.485836029052734,0.0578471384942531,0.1388341039419174,0.3075021803379059,0.0,0.0,3.0,13.0,1.0,0.0,0.0,0.3796284198760986,-0.2940833270549774
NRCCLBAIQUIZDX-UHFFFAOYSA-N,NRCCLBAIQUIZDX,COc1ccccc1N=Nc1c(C)[nH][nH]c1=O,geom_drugs,True,batch6,-4.778616428375244,0.3781683444976806,2.2868387699127197,3.631598711013794,2.238286256790161,0.7415053844451904,1.0,0.6201061010360718,0.7647058963775635,0.0,2.3600220680236816,0.0,0.0,2.2364580631256104,0.0740022808313369,0.0,0.8328954577445984,0.0,0.0,4.0,10.0,6.0,2.0,0.3766666650772095,0.1152007654309272,-4.778616428375244
NRCVKUDLIIDNJU-UHFFFAOYSA-N,NRCVKUDLIIDNJU,COc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,geom_drugs,True,batch6,-6.145941257476807,0.2718462646007538,2.5697057247161865,3.874241352081299,2.3276407718658447,0.865319013595581,1.0,0.94516521692276,0.6666666865348816,2.0,1.7832239866256714,0.0,0.0,6.664897441864014,0.0,0.0,0.3396052420139313,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.1335248351097107,-6.145941257476807
NRFFJCOKMHKYKB-UHFFFAOYSA-N,NRFFJCOKMHKYKB,Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1,geom_drugs,True,batch6,-5.117555618286133,0.2538415193557739,3.3897101879119873,4.599388599395752,2.139552354812622,1.0217347145080566,1.0,0.94516521692276,0.5454545617103577,0.0,2.14049768447876,0.0,0.0,4.256970405578613,0.2875083982944488,0.0,0.3169519007205963,0.0,0.0,3.0,18.0,2.0,0.0,0.0,0.1345367133617401,-5.117555618286133
NRNDRTYSKRUFRY-WQLSENKSSA-N,NRNDRTYSKRUFRY,COC(=O)/C(NC(C)=O)=C(\C)c1ccc(Cl)cc1,geom_drugs,True,batch6,-5.136337757110596,0.3102452158927917,3.07296085357666,4.090928554534912,1.8957973718643188,0.847283124923706,1.0,0.8714034557342529,0.7222222089767456,0.0,2.236897230148315,0.0,0.0196773316711187,2.3830485343933105,0.0752757117152214,0.0465006791055202,0.8067737817764282,0.0,0.0,8.0,17.0,4.0,2.0,0.0,0.2398985475301742,-5.136337757110596
NRQAYODBARNDDA-NTEUORMPSA-N,NRQAYODBARNDDA,S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccs1,geom_drugs,True,batch6,-4.870255947113037,0.2634612023830414,3.4058570861816406,4.191910743713379,2.1600823402404785,0.9105376601219176,1.0,0.8754721879959106,0.6315789222717285,1.0,1.6649317741394043,0.0,0.0,4.8729047775268555,0.2563314437866211,0.0,0.7363537549972534,0.0,0.0,5.0,19.0,4.0,0.0,0.0,0.1403121501207351,-4.870255947113037
NRRLTEOBGABBAF-UHFFFAOYSA-N,NRRLTEOBGABBAF,O=C(COc1ccc(F)cc1F)Nc1cccnc1,geom_drugs,True,batch6,-6.17132568359375,0.3373169600963592,1.397182822227478,3.0212759971618652,2.750671148300171,0.7800430059432983,1.0,0.9946199655532836,0.7894737124443054,1.0,2.0037496089935303,0.0,0.0,3.133244276046753,0.513647735118866,0.0,0.5241108536720276,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.1854081153869629,-6.17132568359375
NRTSEUPSYGRVJA-UHFFFAOYSA-N,NRTSEUPSYGRVJA,CC(=O)NC1CCN(C(=O)N2CCCC2)CC1,geom_drugs,True,batch6,-7.4606547355651855,0.3070603311061859,1.279210925102234,2.796103239059448,2.6186158657073975,0.8348673582077026,1.0,1.0,0.8823529481887817,1.0,1.8979315757751465,0.0,0.0185732990503311,2.580505132675171,0.0,0.040887139737606,0.7322484850883484,0.0,0.0,10.0,28.0,4.0,3.0,0.0,0.1714179664850235,-7.4606547355651855
NRXIFZMVOHILIQ-UHFFFAOYSA-N,NRXIFZMVOHILIQ,Cc1ccc(NC(=O)COc2nc(C)cs2)cc1,geom_drugs,True,batch6,-4.628822326660156,0.3123145997524261,1.802369713783264,1.7080870866775513,2.8823866844177246,0.829075276851654,1.0,0.7716982960700989,0.7222222089767456,0.0,2.4511051177978516,0.0,0.0,2.5921623706817627,0.0,0.0,0.7644039988517761,0.0,0.0,6.0,15.0,4.0,2.0,0.0,0.182618036866188,-4.628822326660156
NRXSYNMDOZXGQH-UHFFFAOYSA-N,NRXSYNMDOZXGQH,O=C(NN1CCOCC1)c1sc2cccc(F)c2c1Cl,geom_drugs,True,batch6,-4.870980262756348,0.2816503942012787,0.0650261491537094,1.6921930313110352,3.3811419010162354,0.8880286812782288,1.0,1.0,0.8500000238418579,0.0,2.2365610599517822,0.0,0.0,1.4161787033081057,0.5873505473136902,0.0,1.0,1.0,0.4384551346302032,6.0,16.0,3.0,1.0,0.0,0.2770082354545593,-4.870980262756348
NSAJUYMRPAVLGA-UHFFFAOYSA-N,NSAJUYMRPAVLGA,COc1ccc(-c2n[nH]c(=S)n2C2CCCCC2)cc1,geom_drugs,True,batch6,-4.833576202392578,0.257265031337738,3.514413833618164,2.353513240814209,1.0767149925231934,0.9500788450241088,0.9765417575836182,0.7976417541503906,0.550000011920929,0.0,2.284501552581787,0.0,0.0,5.133162975311279,0.5777060389518738,0.0,0.3664428293704986,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.1320800483226776,-4.833576202392578
NSFSNERBQHZWBD-UHFFFAOYSA-N,NSFSNERBQHZWBD,CC(C)NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1,geom_drugs,True,batch6,-5.202179431915283,0.2773328125476837,1.7378902435302734,1.709426999092102,3.051595687866211,0.9030250906944276,1.0,1.0,0.7142857313156128,0.0,2.2845630645751953,0.0,0.0029801288619637,5.582756519317627,0.7175574898719788,0.0123215354979038,0.4892284572124481,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1533436775207519,-5.202179431915283
NSOOMLFTGIKOKK-UHFFFAOYSA-N,NSOOMLFTGIKOKK,O=C(Cc1ccc(Br)cc1)Nc1ccccc1N1CCCC1,geom_drugs,True,batch6,-4.92086935043335,0.2523804605007171,2.70003604888916,3.8390941619873047,2.6223769187927246,1.0465376377105713,1.0,1.0,0.5909090638160706,0.0,2.2646100521087646,0.0,0.0,3.382542371749878,0.0,0.0,0.2526867687702179,0.0,0.0,3.0,18.0,2.0,0.0,0.0,0.1374657899141311,-4.92086935043335
NTGMYZLNHRENOP-UHFFFAOYSA-N,NTGMYZLNHRENOP,O=C(Nc1ccnc(-c2ccncc2)n1)C1CC1,geom_drugs,True,batch6,-5.305286884307861,0.3422649502754211,2.5669665336608887,1.978322982788086,2.8891849517822266,0.7737347483634949,1.0,0.7935730814933777,0.7222222089767456,1.0,2.078221559524536,0.0,0.0,5.1356658935546875,0.574834406375885,0.0,0.2897210121154785,0.0,0.0,1.0,13.0,4.0,1.0,0.1036000028252601,0.1147390753030777,-5.305286884307861
NTJSXLFPKFFCFG-UHFFFAOYSA-O,NTJSXLFPKFFCFG,Cc1ccccc1CN1CC[NH+](Cc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch6,-5.3227152824401855,0.2570208311080932,3.85952353477478,4.59774112701416,2.361598491668701,1.151111125946045,1.0,1.0,0.5600000023841858,0.0,2.2552692890167236,0.0,0.0150811532512307,5.001001834869385,0.4478451013565063,0.0339316353201866,1.0,0.0,0.0,7.0,28.0,2.0,1.0,0.0,0.0864981412887573,-5.3227152824401855
NTQCTYCJCWZCGI-VBKFSLOCSA-N,NTQCTYCJCWZCGI,C/C(=N/NC(=O)Cc1cccn1C)c1ccccc1,geom_drugs,True,batch6,-5.463945388793945,0.2829711139202118,1.811901330947876,3.3092310428619385,2.4166719913482666,0.8848171830177307,1.0,0.94516521692276,0.7368420958518982,0.0,2.4705774784088135,0.0,0.0,2.3747754096984863,0.0,0.0,0.7000640034675598,0.0,0.0,6.0,18.0,4.0,1.0,0.0,0.1437020897865295,-5.463945388793945
NTSMGPAILAKMOV-UHFFFAOYSA-O,NTSMGPAILAKMOV,COc1ccc(CC[NH2+]Cc2ccncc2)cc1,geom_drugs,True,batch6,-5.619102478027344,0.2978481650352478,1.543407320976257,3.0581259727478027,2.7198221683502197,0.8674408793449402,1.0,1.0,0.7777777910232544,1.0,1.9016188383102417,0.0,0.0378667078912258,4.795402526855469,0.0,0.1431004405021667,0.2620198726654053,0.0,0.0,4.0,22.0,2.0,2.0,0.0,0.1300772875547409,-5.619102478027344
NTTBMJIADQIFRG-UHFFFAOYSA-O,NTTBMJIADQIFRG,CC(C[NH+]1C(C)CCCC1C)OC(=O)c1ccccc1Br,geom_drugs,True,batch6,-5.96845006942749,0.2623509168624878,2.260784149169922,3.11495304107666,1.883310914039612,1.0861648321151731,1.0,1.0,0.7142857313156128,0.0,2.1709213256835938,0.0,0.0251197256147861,4.118693828582764,0.2383359670639038,0.06204130128026,0.5726126432418823,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.4118212759494781,-5.96845006942749
NTUXVUQBYKOQAD-UHFFFAOYSA-N,NTUXVUQBYKOQAD,Cc1nn(C(C)(C)C)c(NC(=O)c2ccc(Cl)cc2Cl)c1Br,geom_drugs,True,batch6,-4.743608474731445,0.2511996030807495,3.311424970626831,4.32679557800293,1.9688712358474731,1.079827904701233,1.0,0.9427480697631836,0.5909090638160706,0.0,2.140100479125977,0.0,0.0,3.8711419105529785,0.2993022799491882,0.0,0.633683979511261,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.178162470459938,-4.743608474731445
NUOZMSCRISOLGL-UHFFFAOYSA-N,NUOZMSCRISOLGL,O=C(Nc1ccccc1Cl)C(Cl)C(=O)c1ccccc1,geom_drugs,True,batch6,-5.640422344207764,0.2737878859043121,2.036820411682129,1.970014691352844,2.9727065563201904,0.9095340371131896,1.0,0.9548940062522888,0.699999988079071,0.0,2.186805486679077,0.0,0.0,2.2299437522888184,0.0,0.0,0.6762357950210571,0.0,0.0,1.0,16.0,3.0,2.0,0.0,0.1625014245510101,-5.640422344207764
NURPASYGVRKHGU-UHFFFAOYSA-N,NURPASYGVRKHGU,CC(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,geom_drugs,True,batch6,-5.431713581085205,0.2829591631889343,0.6330196857452393,1.28927481174469,3.147904872894287,0.8848458528518677,1.0,0.9192217588424684,0.8333333134651184,0.0,2.377744674682617,0.0,0.0,2.562939405441284,0.0,0.0,0.8868951201438904,0.0,0.0,8.0,17.0,3.0,0.0,0.0,0.2547683119773865,-5.431713581085205
NVFCYBHAWMRUHT-UHFFFAOYSA-N,NVFCYBHAWMRUHT,CCC(C)(CC(=O)Nc1nccs1)c1ccccc1,geom_drugs,True,batch6,-5.8739800453186035,0.2699515223503113,1.37648344039917,3.0300967693328857,2.6114091873168945,0.9220645427703856,1.0,1.0,0.8421052694320679,0.0,2.1629347801208496,0.0,0.0,3.998358726501465,0.0,0.0,0.5426040291786194,0.0,0.0,8.0,28.0,2.0,1.0,0.0,0.3055034577846527,-5.8739800453186035
NVVRWAONAIVGBJ-UHFFFAOYSA-N,NVVRWAONAIVGBJ,O=C(Cc1c(F)cccc1Cl)NCc1cccnc1,geom_drugs,True,batch6,-6.578320503234863,0.2907291352748871,1.8637629747390747,3.2805116176605225,2.3895771503448486,0.8484587669372559,1.0,1.0,0.8421052694320679,1.0,1.932237982749939,0.0,0.0,3.289660930633545,0.0,0.0,0.277936041355133,0.0,0.0,3.0,20.0,2.0,0.0,0.0,0.1563742458820343,-6.578320503234863
NVWTUEWEKRBVPS-KIYNQFGBSA-N,NVWTUEWEKRBVPS,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C2CCC(=O)N21,geom_drugs,True,batch6,-5.817196846008301,0.2893191576004028,4.0436320304870605,3.2792201042175293,1.5985102653503418,0.8424946069717407,0.9807174205780028,0.8932783007621765,0.550000011920929,1.0,2.0477588176727295,0.0,0.0,5.950000286102295,0.7704592347145081,0.0,0.53669273853302,0.0,0.0,3.0,16.0,1.0,2.0,0.0446666665375232,0.1468422561883926,-5.817196846008301
NWIJKSJIOXEFLZ-UHFFFAOYSA-N,NWIJKSJIOXEFLZ,Cc1ccc(NCN2C(=O)c3ccccc3C2=O)c(C)c1,geom_drugs,True,batch6,-6.978463172912598,0.2689955532550812,1.3935478925704956,1.0884758234024048,2.5736289024353027,0.9254767298698424,1.0,1.0,0.761904776096344,0.0,2.1972596645355225,0.0,0.0,1.5725165605545044,0.5042107701301575,0.0,1.0,0.0,0.0,3.0,20.0,4.0,1.0,0.0,0.1585170179605484,-6.978463172912598
NWNPAMBWZPQTRX-UHFFFAOYSA-N,NWNPAMBWZPQTRX,COc1cccc(CNC(=O)c2ccncc2)c1,geom_drugs,True,batch6,-5.359984397888184,0.3286121785640716,2.395237922668457,2.1791813373565674,2.934023857116699,0.804989218711853,1.0,0.8973469734191895,0.6666666865348816,0.0,2.233142852783203,0.0,0.0,2.985292673110962,0.6263728141784668,0.0,0.5751283168792725,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.1248811930418014,-5.359984397888184
NWRMCCBVCNSZHD-UHFFFAOYSA-N,NWRMCCBVCNSZHD,Nc1nc(Nc2ccccc2Br)nc(C(F)(F)F)n1,geom_drugs,True,batch6,-5.7887444496154785,0.3364602029323578,2.2247402667999268,3.494774341583252,2.1098568439483643,0.7830537557601929,1.0,0.8706077933311462,0.7894737124443054,1.0,1.8285419940948489,0.0,0.0032864436507225,5.577839374542236,0.4228642284870147,0.0135087314993143,0.7634131908416748,0.0,0.0,7.0,14.0,5.0,2.0,0.2786666750907898,0.1405961066484451,-5.7887444496154785
NWROZMCHSWDPQH-UHFFFAOYSA-N,NWROZMCHSWDPQH,Cc1ccc(O)c(NC(=S)NC(=O)C(C)C)c1,geom_drugs,True,batch6,-5.967148780822754,0.2852637767791748,3.735753536224365,4.774653434753418,2.922154664993286,0.8244874477386475,1.0,0.7457547783851624,0.6470588445663452,3.0,1.5948481559753418,0.0,0.0,2.1680948734283447,0.837247371673584,0.0,1.0,0.0,0.0,3.0,14.0,2.0,1.0,0.0113333333283662,0.2048600912094116,-5.967148780822754
NWSLSBSZJKJVGX-UHFFFAOYSA-N,NWSLSBSZJKJVGX,O=S(=O)(c1ccc(Cl)cc1)N1CC1c1ccccc1,geom_drugs,True,batch6,-5.357766151428223,0.2875371873378753,0.4337017238140106,1.8791327476501465,3.4150478839874268,0.8743799328804016,1.0,1.0,0.7894737124443054,0.0,2.480553388595581,0.0,0.0,2.643281936645508,0.0,0.0,0.8284437656402588,0.0,0.0,7.0,19.0,3.0,0.0,0.0,0.1905620247125625,-5.357766151428223
NWUFADSDOHFLRX-UHFFFAOYSA-N,NWUFADSDOHFLRX,Cc1ccc(SCC(=O)Nc2ncc(C)s2)cc1,geom_drugs,True,batch6,-5.325436115264893,0.2581922709941864,3.718170642852783,4.479936599731445,2.8740012645721436,0.8682724237442017,0.9111444354057312,0.8235852122306824,0.5,1.0,1.8204472064971924,0.0,0.0,5.918371677398682,0.1406692564487457,0.0,0.7837641835212708,0.0,0.0,3.0,17.0,0.0,0.0,0.0,0.1653286069631576,-5.325436115264893
NWYDYWIKCRKCTG-UHFFFAOYSA-N,NWYDYWIKCRKCTG,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Br)s1,geom_drugs,True,batch6,-5.373424053192139,0.289343923330307,2.846946477890014,4.299252986907959,2.4569597244262695,0.8509534001350403,1.0,0.8454599976539612,0.6842105388641357,1.0,2.02156662940979,0.0,0.0,5.102457046508789,0.2425688207149505,0.0,0.6248138546943665,0.0,0.0,4.0,15.0,4.0,2.0,0.0,0.146347627043724,-5.373424053192139
NWZMQXVXEVYQFP-UHFFFAOYSA-N,NWZMQXVXEVYQFP,O=C(NCC1OCCc2ccccc21)c1ccco1,geom_drugs,True,batch6,-5.498359203338623,0.30496346950531,2.174870014190674,3.3157172203063965,2.8057668209075928,0.8410896062850952,1.0,1.0,0.7894737124443054,0.0,2.3247053623199463,0.0,0.0,1.1340367794036863,0.7580627202987671,0.0,1.0,0.0,0.0,2.0,19.0,4.0,3.0,0.0,0.1370996087789535,-5.498359203338623
NXFPXPPUXUJPAA-UHFFFAOYSA-N,NXFPXPPUXUJPAA,CC1CCC(N2CCN(c3ncccn3)CC2)CC1,geom_drugs,True,batch6,-6.309844017028809,0.2890477776527405,1.3027195930480957,2.8613221645355225,2.565450429916382,0.9388673901557922,1.0,1.0,0.7894737124443054,0.0,2.406916618347168,0.0,0.0521323978900909,3.847657203674317,0.0,0.1157923713326454,0.3191625773906708,0.0,0.0,6.0,26.0,4.0,2.0,0.0,0.1231756433844566,-6.309844017028809
NXNWXLLEARYNCZ-UHFFFAOYSA-N,NXNWXLLEARYNCZ,Cn1c(=O)c(C(N)=S)cn(-c2ccccc2)c1=O,geom_drugs,True,batch6,-6.92889404296875,0.348444253206253,2.8873021602630615,3.758946180343628,1.795872449874878,0.7893620133399963,1.0,0.8932783007621765,0.7222222089767456,0.0,2.1148946285247803,0.0,0.0184319149702787,4.060908317565918,0.0,0.0443681441247463,0.6074314713478088,0.0,0.0,2.0,15.0,3.0,1.0,0.1001999974250793,0.1328107863664627,-6.92889404296875
NXQACWRWSZGMQE-UHFFFAOYSA-O,NXQACWRWSZGMQE,O=C(C1CCC[NH+](Cc2cccc(F)c2)C1)N1CCCCC1,geom_drugs,True,batch6,-6.20228385925293,0.270073264837265,2.761573553085327,3.784860610961914,2.5478296279907227,1.0649175643920898,1.0,1.0,0.6818181872367859,0.0,2.248997211456299,0.0,0.0409616567194461,4.6823410987854,0.0,0.1418992429971695,1.0,0.0,0.0,10.0,33.0,3.0,2.0,0.0,0.1312020719051361,-6.20228385925293
NYHVPBDVLVTAGW-UHFFFAOYSA-N,NYHVPBDVLVTAGW,CCn1nccc1C(=O)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch6,-5.567272663116455,0.2403923124074936,4.734529972076416,5.810286998748779,2.5670557022094727,0.8309390544891357,0.7570149898529053,0.6955193281173706,0.5,1.0,1.926305890083313,0.0,0.0,6.885416507720947,0.0,0.0,0.2444588243961334,0.0,0.0,1.0,11.0,1.0,0.0,0.0,0.1538901627063751,-5.567272663116455
NYLHMPRJAHCONY-UHFFFAOYSA-N,NYLHMPRJAHCONY,CCC1CN(C(=O)Nc2ccc(C)cc2)c2cc(C)ccc2O1,geom_drugs,True,batch6,-5.281314373016357,0.2517642080783844,4.1034040451049805,5.372318267822266,2.298837423324585,1.0630824565887451,0.9765417575836182,0.7716982960700989,0.47826087474823,0.0,2.1351497173309326,0.0,0.0131665877997875,4.556330680847168,0.2475268989801406,0.0417098701000213,0.6951454877853394,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1388025730848312,-5.281314373016357
NYOAHNFRWGGGLZ-RMKNXTFCSA-N,NYOAHNFRWGGGLZ,COc1cc(/C=C2\C(=O)N(C)C(=S)N2C)ccc1O,geom_drugs,True,batch6,-6.455942630767822,0.2822864353656769,1.627733826637268,3.014894723892212,2.729985237121582,0.8644301295280457,1.0,0.9192217588424684,0.7894737124443054,1.0,1.9626553058624268,0.0,0.0,4.004980564117432,0.1104041561484336,0.0,0.081268772482872,0.0,0.0,5.0,17.0,5.0,2.0,0.0,0.2225573062896728,-6.455942630767822
NYOXDTCGTYZOTI-FLIBITNWSA-N,NYOXDTCGTYZOTI,CCSC1=N/C(=C\c2ccc(OC)cc2)C(=O)N1,geom_drugs,True,batch6,-4.992300033569336,0.3102962672710418,2.066856622695923,1.369040846824646,2.217196464538574,0.8322867155075073,1.0,0.94516521692276,0.7777777910232544,0.0,2.374021053314209,0.0,0.0,2.956693649291992,0.0,0.0,0.1841336488723755,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1183746606111526,-4.992300033569336
NZCGKUQFRUXAGS-UHFFFAOYSA-N,NZCGKUQFRUXAGS,Cc1cccc(N=CC=C2OC(C)(C)C(C)(C)O2)c1,geom_drugs,True,batch6,-4.875763416290283,0.2724842727184295,3.1603946685791016,3.35030746459961,1.5681636333465576,0.9308673739433287,1.0,1.0,0.6315789222717285,0.0,2.2226033210754395,0.0,0.0109445936977863,5.975401878356934,0.0,0.1501607596874237,0.3946199715137481,0.0,0.0,13.0,23.0,3.0,2.0,0.0,0.1418356448411941,-4.875763416290283
NZCMKJKSUVBZTN-UHFFFAOYSA-N,NZCMKJKSUVBZTN,Cc1c2c(nc3c(C(=O)NC4CC4)cnn13)CCCC2,geom_drugs,True,batch6,-5.399776458740234,0.2770515382289886,2.151573657989502,3.587663173675537,2.254744529724121,0.9000430107116699,1.0,0.9670400023460388,0.800000011920929,0.0,2.234489917755127,0.0,0.0,2.5202298164367676,0.0,0.0,0.6594768762588501,0.0,0.0,2.0,17.0,5.0,1.0,0.0,0.2634402513504028,-5.399776458740234
NZJJSJDGHKYNJE-UHFFFAOYSA-N,NZJJSJDGHKYNJE,O=C(NC(=S)N1CCOCC1)C12CC3CCC(CC(C3)C1)C2,geom_drugs,True,batch6,-6.492311954498291,0.2513391971588135,3.1152658462524414,4.115917682647705,1.8560558557510376,1.07463800907135,1.0,1.0,0.6363636255264282,0.0,2.4381299018859863,0.0,0.0,4.410577774047852,0.207095205783844,0.0,0.7347971200942993,0.0,0.0,16.0,30.0,2.0,0.0,0.0,0.5058455467224121,-6.492311954498291
NZNHJQFNTSWMCR-UHFFFAOYSA-N,NZNHJQFNTSWMCR,Cc1ccc(CNCCc2ccccc2F)s1,geom_drugs,True,batch6,-5.066956996917725,0.3320548236370086,3.3725762367248535,4.056208610534668,1.7808235883712769,0.8277276158332825,1.0,0.8495286703109741,0.5882353186607361,0.0,2.3453145027160645,0.0,0.0419597476720809,4.746767997741699,0.2128876298666,0.1526245176792144,0.3278988301753998,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.1278287172317505,-5.066956996917725
NZPZJNXVCNJHSB-UHFFFAOYSA-N,NZPZJNXVCNJHSB,N#Cc1c(N)nc2c(c1-c1ccncc1)CCCCC2,geom_drugs,True,batch6,-4.622018814086914,0.2795429527759552,4.2348785400390625,4.678974628448486,1.5955259799957275,0.8933619856834412,1.0,0.9970521926879884,0.550000011920929,0.0,2.358402967453003,0.0,0.0,6.752984523773193,0.3812622427940368,0.0,0.4782353937625885,0.0,0.0,1.0,20.0,1.0,1.0,0.0649583339691162,0.1855151355266571,-4.622018814086914
NZTFKOHUTXYYJC-UHFFFAOYSA-N,NZTFKOHUTXYYJC,O=C(Nc1nnc(C2CC2)s1)c1ccncc1,geom_drugs,True,batch6,-3.768219470977783,0.3610138297080993,2.491806745529175,3.992851734161377,2.2781214714050293,0.7479283213615417,0.9521296620368958,0.598231315612793,0.6470588445663452,0.0,2.157142162322998,0.0,0.0,4.803116798400879,0.1484190374612808,0.0,0.7600130438804626,0.0,0.0,3.0,12.0,4.0,0.0,0.1036000028252601,0.1622190773487091,-3.768219470977783
NZTLPBQUHZVVQN-UHFFFAOYSA-N,NZTLPBQUHZVVQN,CCOc1ccc2c(c1)n(CO)c(=S)n2CO,geom_drugs,True,batch6,-6.76848840713501,0.3144376575946808,3.3765296936035156,4.472294807434082,2.0625758171081543,0.7891612648963928,0.9765417575836182,0.7976417541503906,0.6470588445663452,2.0,1.72986900806427,0.0,0.0,6.888243675231934,0.0680704712867736,0.0,0.7937896847724915,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.1293636262416839,-6.76848840713501
OADYLYORLRNWBL-UHFFFAOYSA-N,OADYLYORLRNWBL,O=C(CSc1nc2ccccc2s1)NC1CCCC1,geom_drugs,True,batch6,-5.611354351043701,0.2727999687194824,1.045948505401611,1.5051871538162231,3.361574411392212,0.9126021265983582,1.0,0.7676295638084412,0.7368420958518982,0.0,2.316352367401123,0.0,0.0,2.262134313583374,0.5657736659049988,0.0,0.6041847467422485,0.0,0.0,6.0,13.0,3.0,1.0,0.0,0.1166402921080589,-5.611354351043701
OAOFCCHQBQISGT-UHFFFAOYSA-N,OAOFCCHQBQISGT,COc1ccc(NC(=O)c2ccco2)cc1N,geom_drugs,True,batch6,-5.566290855407715,0.3716515302658081,1.3206337690353394,2.680237293243408,3.1468353271484375,0.7371756434440613,1.0,0.9670400023460388,0.8823529481887817,1.0,1.7421720027923584,0.0,0.0,1.8215399980545044,0.2470887750387191,0.0,0.7695977687835693,0.0,0.0,6.0,17.0,4.0,2.0,0.2331999987363815,0.1234530285000801,-5.566290855407715
OAPDZCLJAVKNSW-YAPRTRACSA-N,OAPDZCLJAVKNSW,CCCN=C1CC(C)(C)CC(=O)/C1=C(/O)CCC,geom_drugs,True,batch6,-5.600582599639893,0.2551884949207306,1.9192613363265991,3.32804274559021,2.5858781337738037,0.9405878186225892,1.0,1.0,0.8333333134651184,1.0,1.8964524269104004,0.0,0.0,4.026208400726318,0.0441979058086872,0.0,0.1898702979087829,0.0,0.0,9.0,26.0,3.0,1.0,0.0,0.1326815634965896,-5.600582599639893
OAXQIVWGGVBHNJ-UHFFFAOYSA-N,OAXQIVWGGVBHNJ,O=C(Oc1ccc(O)cc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-5.013648509979248,0.2888843715190887,2.9198954105377197,1.8804659843444824,1.4635478258132937,0.9141792058944702,1.0,1.0,0.75,0.0,2.5058064460754395,0.0,0.0368439443409442,2.12096643447876,0.7442457675933838,0.0492923855781555,0.606773853302002,0.0,0.0,10.0,29.0,2.0,1.0,0.0,0.3473116755485534,-5.013648509979248
OBEDAQWTJULQAK-UHFFFAOYSA-N,OBEDAQWTJULQAK,O=C(CCl)Nc1cccc(Oc2cnccn2)c1,geom_drugs,True,batch6,-5.848052501678467,0.3333904445171356,0.935533344745636,2.0938966274261475,3.1670117378234863,0.7851182818412781,1.0,0.9192217588424684,0.7777777910232544,1.0,2.020972728729248,0.0,0.0,5.582373142242432,0.1905911415815353,0.0,0.646578311920166,0.0,0.0,3.0,17.0,4.0,2.0,0.0548000000417232,0.1912741959095001,-5.848052501678467
OBEMRENKEYYVBD-UHFFFAOYSA-N,OBEMRENKEYYVBD,Cc1cc(Br)ccc1SCC(=O)Nc1cccnc1,geom_drugs,True,batch6,-5.901028633117676,0.2624568343162536,1.5752131938934326,2.6185991764068604,2.938817262649536,0.9136917591094972,1.0,0.9711086750030518,0.6842105388641357,1.0,1.8510591983795168,0.0,0.0,3.836000442504883,0.0,0.0,0.5966925621032715,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.2084263414144516,-5.901028633117676
OBFPPPCLRHGUHT-UHFFFAOYSA-N,OBFPPPCLRHGUHT,O=C(Nc1c2c(nc3c1CCC3)CCCC2)c1ccccn1,geom_drugs,True,batch6,-4.967705249786377,0.2214457690715789,4.577169418334961,4.335355281829834,0.6695938110351562,0.9760286808013916,0.8508930802345276,0.6460495591163635,0.4545454680919647,0.0,2.1202828884124756,0.0,0.0001881966454675,8.424094200134277,0.3639976382255554,0.172866865992546,0.1559621095657348,0.0,0.0,5.0,12.0,3.0,1.0,0.0,0.102456122636795,-4.967705249786377
OBGJFCLOSKJLBE-UHFFFAOYSA-N,OBGJFCLOSKJLBE,CC(C)c1ccc(NC(=S)NC2CC3C=CC2C3)cc1,geom_drugs,True,batch6,-5.931413173675537,0.2363471239805221,2.9189236164093018,3.913151502609253,3.0505285263061523,0.9940358400344848,1.0,0.9970521926879884,0.6000000238418579,2.0,1.9797478914260864,0.0,0.0,4.906655311584473,0.0,0.0,0.3186264038085937,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.2216004580259323,-5.931413173675537
OBGQBWGDQMUTCI-AWNIVKPZSA-N,OBGQBWGDQMUTCI,Cc1ccc(/C=N/NC(=O)c2ccc(Br)o2)s1,geom_drugs,True,batch6,-4.881076812744141,0.3005974292755127,4.0319743156433105,4.478573799133301,1.0344936847686768,0.7913118004798889,0.8347253203392029,0.598231315612793,0.529411792755127,0.0,2.1333022117614746,0.0,0.0072022350504994,5.910569190979004,0.3014627695083618,0.0452040880918502,0.6295813322067261,0.0,0.0,2.0,12.0,2.0,0.0,0.0,0.1604866534471511,-4.881076812744141
OBLFEICGDWLKQF-UHFFFAOYSA-N,OBLFEICGDWLKQF,O=C(CCl)NC(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-6.923079967498779,0.302131325006485,2.424612522125244,1.9912618398666384,2.959261417388916,0.8642293810844421,1.0,1.0,0.7222222089767456,1.0,2.0208587646484375,0.0,0.0438778847455978,3.1705241203308105,0.6110178828239441,0.0438874177634716,0.7629987597465515,0.0,0.0,9.0,26.0,2.0,1.0,0.0,0.1470399051904678,-6.923079967498779
OBNRQIQGIHDAKK-UHFFFAOYSA-N,OBNRQIQGIHDAKK,CC1CN(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)CC(C)O1,geom_drugs,True,batch6,-4.269465923309326,0.2310967147350311,2.81136417388916,3.7455601692199703,2.232189178466797,1.0840142965316772,1.0,1.0,0.75,2.0,2.034986734390259,0.0,0.0,1.920317769050598,0.2368884682655334,0.0,1.0,0.0,0.0,9.0,26.0,3.0,1.0,0.0,0.2443213760852813,-4.269465923309326
OBRPTBMTKGIPQL-UHFFFAOYSA-N,OBRPTBMTKGIPQL,Oc1c(Cl)cc(Cl)cc1C=Nc1ccccc1N1CCCC1,geom_drugs,True,batch6,-4.560154438018799,0.2001575827598571,4.979062557220459,5.779300689697266,1.9598371982574463,1.0214767456054688,0.8251897692680359,0.7433376312255859,0.4545454680919647,1.0,1.8352441787719729,0.0,0.0,4.077160358428955,0.4576026201248169,0.0,1.0,0.0,0.0,2.0,11.0,1.0,1.0,0.0,0.2625944018363952,-4.560154438018799
OCARDLVJPMNZHR-UHFFFAOYSA-O,OCARDLVJPMNZHR,Cc1n[nH]c(C)c1S(=O)(=O)[NH+]1CCc2ccccc21,geom_drugs,True,batch6,-6.06201696395874,0.2927010655403137,0.8441562652587891,2.2745025157928467,3.2014551162719727,0.8635985851287842,1.0,1.0,0.8947368264198303,0.0,2.1418397426605225,0.0,0.0,1.7625057697296145,0.3406338393688202,0.0,0.9066864848136902,0.0,0.0,4.0,22.0,5.0,0.0,0.1209999993443489,0.4256901443004608,-6.06201696395874
OCFQYHBILVZMKE-UHFFFAOYSA-N,OCFQYHBILVZMKE,CC(C)CCn1c(CCCO)nc2ccccc21,geom_drugs,True,batch6,-5.747300624847412,0.2813545167446136,3.377717971801758,4.117120265960693,1.7194180488586426,0.8964014053344727,0.9684513211250304,0.8195165395736694,0.6111111044883728,2.0,1.5996309518814087,0.0,0.0685609951615333,4.164456844329834,0.0291205067187547,0.1730213910341262,0.3144997656345367,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1035655885934829,-5.747300624847412
OCFZAUQTDLXNAE-UHFFFAOYSA-O,OCFZAUQTDLXNAE,Cc1ccc(C[NH+]2CCCC(C(=O)N3CCCC3)C2)cc1,geom_drugs,True,batch6,-5.572170734405518,0.2637651264667511,3.1688311100006104,4.500574111938477,2.6763219833374023,1.0504659414291382,1.0,1.0,0.6666666865348816,0.0,2.2414917945861816,0.0,0.0256976839154958,5.240412712097168,0.0,0.1455280780792236,0.726617693901062,0.0,0.0,10.0,28.0,3.0,1.0,0.0,0.1240506023168563,-5.572170734405518
OCJYIGYOJCODJL-UHFFFAOYSA-O,OCJYIGYOJCODJL,Cc1cccc(CN2CC[NH+](C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,geom_drugs,True,batch6,-4.667986869812012,0.3052596747875213,4.81190824508667,5.767757415771484,1.6816792488098145,1.3509677648544312,1.0,1.0,0.4285714328289032,0.0,2.2511181831359863,0.0,0.1227976828813552,3.464355707168579,0.6146301031112671,0.1249619275331497,1.0,0.0,0.0,4.0,25.0,1.0,1.0,0.0,0.1284383535385131,-4.667986869812012
OCUOCMNKJRHJMW-NTCAYCPXSA-N,OCUOCMNKJRHJMW,CC(=O)N/C(=C/c1ccccc1)C(=O)N1CCCCC1,geom_drugs,True,batch6,-5.791360855102539,0.2308147847652435,4.136788368225098,4.324810981750488,1.178869128227234,0.945577085018158,0.9069556593894958,0.8454599976539612,0.5,1.0,1.841522455215454,0.0,0.0,5.353776454925537,0.2387778609991073,0.0,0.7082553505897522,0.0,0.0,6.0,16.0,1.0,1.0,0.0,0.5907931923866272,-5.791360855102539
OCWHLSZDUOYRJJ-UHFFFAOYSA-N,OCWHLSZDUOYRJJ,Cc1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1,geom_drugs,True,batch6,-5.550189971923828,0.2861186265945434,0.8908002972602844,2.515580177307129,2.5758590698242188,1.1183369159698486,1.0,1.0,0.6363636255264282,0.0,2.3417630195617676,0.0,0.0791289880871772,3.2361152172088623,0.6666792631149292,0.0791547894477844,1.0,0.0,0.0,9.0,20.0,3.0,3.0,0.0,0.1305159032344818,-5.550189971923828
ODAWJUATULALAE-UHFFFAOYSA-O,ODAWJUATULALAE,O=C(CN1C2=NCCC[NH+]2c2ccccc21)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-6.008442401885986,0.2465006411075592,3.4444525241851807,4.252435684204102,1.8366847038269043,1.0810608863830566,1.0,0.8949297666549683,0.5,1.0,2.026921510696411,0.0,0.0118493549525737,5.572951793670654,0.3203052282333374,0.0484241470694541,1.0,0.0,0.0,2.0,15.0,2.0,0.0,0.0,0.1454967409372329,-6.008442401885986
ODJFJLIGWJKNJT-UHFFFAOYSA-O,ODJFJLIGWJKNJT,Cc1ccccc1C[NH+]1CCN(C(=O)c2ccco2)CC1,geom_drugs,True,batch6,-6.154688835144043,0.2936172187328338,2.9123854637145996,3.830580234527588,2.073704719543457,0.9844874739646912,1.0,0.949233889579773,0.6190476417541504,0.0,2.3212735652923584,0.0,0.0802889689803123,4.145248889923096,0.4760195612907409,0.1003843396902084,0.8421181440353394,0.0,0.0,7.0,20.0,4.0,3.0,0.0,0.1390791237354278,-6.154688835144043
ODKVSFKEMBQORC-KRWDZBQOSA-N,ODKVSFKEMBQORC,FC(F)(F)c1cc(CCN2C(=S)NC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1,geom_drugs,True,batch6,-5.493718147277832,0.2400175333023071,5.439126491546631,6.039980411529541,2.6073265075683594,1.248401403427124,1.0,1.0,0.4137931168079376,1.0,1.92131507396698,0.0,3.9696256948218434e-08,10.078316688537598,0.0,0.0108775720000267,0.3340466618537903,0.0,0.0,4.0,21.0,2.0,2.0,0.0,0.2023426443338394,-5.493718147277832
ODNJKWPRAKZKCJ-UHFFFAOYSA-N,ODNJKWPRAKZKCJ,CCc1cc2c(=O)n(CCO)c(CC)nc2s1,geom_drugs,True,batch6,-6.649808406829834,0.3141359686851501,0.6436510682106018,1.248414158821106,2.8942623138427734,0.8113261461257935,1.0,1.0,0.8823529481887817,1.0,1.8826998472213743,0.0,0.0,1.5273932218551636,0.5489183068275452,0.0,1.0,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.1803958863019943,-6.649808406829834
ODSLBMWQCIZCOW-UHFFFAOYSA-N,ODSLBMWQCIZCOW,Cc1ccc2nsnc2c1S(=O)(=O)NC1CC1,geom_drugs,True,batch6,-3.4843904972076416,0.2080217599868774,4.988518714904785,4.315975666046143,1.2423734664916992,0.7741648554801941,0.4643851816654205,0.3769460916519165,0.2352941185235977,1.0,1.7299339771270752,0.0,0.0,4.660045623779297,0.5855361819267273,0.0,0.6385906338691711,0.0,0.0,6.0,9.0,1.0,0.0,0.0398333333432674,0.1671030819416046,-3.4843904972076416
ODZDKAIBGWBEQC-UHFFFAOYSA-N,ODZDKAIBGWBEQC,COC(=O)c1sccc1NC(=O)c1ccncc1,geom_drugs,True,batch6,-3.894679069519043,0.3485386371612549,2.886280059814453,3.982292413711548,2.1666805744171143,0.7811899781227112,1.0,0.7935730814933777,0.7222222089767456,0.0,2.26828670501709,0.0,0.0046968352980911,5.720551490783691,0.2228590995073318,0.0459857359528541,0.5743261575698853,0.0,0.0,3.0,13.0,4.0,1.0,0.1105333343148231,0.1563432812690735,-3.894679069519043
OEBXAJZBCCQUJV-UHFFFAOYSA-O,OEBXAJZBCCQUJV,CC(C)(C)[NH2+]CCCOc1ccc(Cl)cc1C(C)(C)C,geom_drugs,True,batch6,-4.711749076843262,0.2591851055622101,1.773165941238403,2.8428821563720703,2.9052274227142334,1.09774911403656,1.0,1.0,0.75,0.0,2.1112239360809326,0.0,0.0186052359640598,5.21888542175293,0.281050831079483,0.1030861213803291,0.3229702711105346,0.0,0.0,13.0,29.0,1.0,2.0,0.0,0.2122159898281097,-4.711749076843262
OEGYJETWWYWHAS-UHFFFAOYSA-N,OEGYJETWWYWHAS,Cc1ccc(C(=O)Nc2ccsc2C(=O)O)cc1,geom_drugs,True,batch6,-5.081234931945801,0.3385670483112335,2.2887699604034424,2.049978733062744,2.4695889949798584,0.7914552092552185,1.0,0.7416861057281494,0.7777777910232544,0.0,2.3772525787353516,0.0,0.0,2.304917573928833,0.4873949885368347,0.0,1.0,0.0,0.0,2.0,11.0,4.0,3.0,0.1066666692495346,0.1643703579902649,-5.081234931945801
OELWCIWAXWKJQI-UHFFFAOYSA-N,OELWCIWAXWKJQI,C#CCNC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch6,-3.367030620574951,0.1693225651979446,5.001288414001465,5.312561511993408,0.8284085392951965,0.91587096452713,0.5899869799613953,0.4466391503810882,0.3181818127632141,0.0,2.1374571323394775,0.0,9.625209349906072e-05,7.556606292724609,0.4099867641925812,0.0110697988420724,0.8050358295440674,0.0,0.0,3.0,8.0,2.0,1.0,0.0,0.114451378583908,-3.367030620574951
OEMJAERIXJTMSL-UHFFFAOYSA-N,OEMJAERIXJTMSL,CCOC(=O)c1ccccc1NC(=O)C=C(C)C,geom_drugs,True,batch6,-3.527223825454712,0.2516467273235321,4.444284915924072,3.635968208312988,1.8060437440872192,0.8481433987617493,0.7634539604187012,0.6201061010360718,0.5,1.0,1.9361929893493652,0.0,0.0441716015338897,3.615177869796753,0.6411827206611633,0.0461167059838771,0.2668189406394958,0.0,0.0,2.0,11.0,2.0,2.0,0.0,0.2043924480676651,-3.527223825454712
OEMLCZRQEJOVSV-UHFFFAOYSA-N,OEMLCZRQEJOVSV,COc1ccc(Br)cc1C1N2CC3(C)CN1CC(C)(C2)C3=O,geom_drugs,True,batch6,-4.263881206512451,0.1938106715679168,5.226607799530029,4.328299522399902,0.1835535913705825,1.0457347631454468,0.6971408128738403,0.6971408128738403,0.3636363744735718,1.0,1.8107770681381223,0.0,0.0602373518049716,4.696562767028809,0.4776801764965057,0.1054479703307151,0.42982879281044,0.0,0.0,3.0,11.0,0.0,2.0,0.0,0.2130907773971557,-4.263881206512451
OEVQDEZPDAIMHG-UHFFFAOYSA-N,OEVQDEZPDAIMHG,CSc1cccc(NC(=O)c2ccc(Cl)nc2)c1,geom_drugs,True,batch6,-5.173330307006836,0.3082815706729889,3.542544364929199,4.806648254394531,2.1047306060791016,0.8355555534362793,1.0,0.7716982960700989,0.6111111044883728,0.0,2.2126166820526123,0.0,0.0,4.870370864868164,0.2887467443943023,0.0,0.665058434009552,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1877710670232772,-5.173330307006836
OEXXLFXJKWWZAS-UHFFFAOYSA-N,OEXXLFXJKWWZAS,Fc1ccc(NC(=S)NN=C2CCCCCC2)cc1,geom_drugs,True,batch6,-5.197931289672852,0.2639478147029876,3.789158344268799,3.635880470275879,0.6869394779205322,0.9090465903282166,1.0,0.9014156460762024,0.5789473652839661,1.0,1.9797934293746948,0.0,0.0,3.536015748977661,0.4407665133476257,0.0,1.0,0.0,0.0,8.0,20.0,3.0,1.0,0.0,0.1459191739559173,-5.197931289672852
OFBBRCRBNFPJPS-LHHJGKSTSA-N,OFBBRCRBNFPJPS,C/C=C(\C)CN1CCN(c2cccc(C)c2C)CC1,geom_drugs,True,batch6,-6.415045261383057,0.2734513282775879,2.5478854179382324,3.646604061126709,2.75274395942688,0.9888458847999572,1.0,1.0,0.7368420958518982,0.0,2.2191665172576904,0.0,0.0366765484213829,5.309841632843018,0.3305783271789551,0.1116082817316055,0.8973062634468079,0.0,0.0,11.0,29.0,2.0,1.0,0.0,0.1477855592966079,-6.415045261383057
OFBZBWCGQMCJPB-UHFFFAOYSA-N,OFBZBWCGQMCJPB,O=C(C(=O)N1CCCCCC1)c1c[nH]c2ccccc12,geom_drugs,True,batch6,-7.037656307220459,0.2636941969394684,0.8484905958175659,1.5006645917892456,3.1706929206848145,0.909820795059204,1.0,1.0,0.8999999761581421,1.0,1.7269933223724363,0.0,0.0,3.1239476203918457,0.0,0.0,0.6995718479156494,0.0,0.0,6.0,27.0,4.0,2.0,0.0,0.1757844537496566,-7.037656307220459
OFHUMRFYQYBKIN-UHFFFAOYSA-N,OFHUMRFYQYBKIN,Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1,geom_drugs,True,batch6,-4.382177352905273,0.2389794141054153,4.380880832672119,5.577885627746582,2.5650794506073,0.908272385597229,0.8591036200523376,0.5463443398475647,0.5,0.0,2.35391616821289,0.0,0.0,4.592828750610352,0.3397842645645141,0.0,1.0,0.0,0.0,3.0,10.0,3.0,1.0,0.0425000004470348,0.240499660372734,-4.382177352905273
OFMNKAGJQBBBLA-UHFFFAOYSA-N,OFMNKAGJQBBBLA,O=C1CN(C(=O)c2ccccc2)C(c2ccccc2)c2cc(Cl)ccc2N1,geom_drugs,True,batch6,-4.950471878051758,0.1574869155883789,5.344323635101318,5.821347713470459,1.5607715845108032,1.1768314838409424,0.6694557666778564,0.6079601049423218,0.2962962985038757,1.0,2.0361335277557373,0.0,0.0,8.086421012878418,0.0,0.0,0.2471386790275573,0.0,0.0,2.0,10.0,1.0,1.0,0.0,0.1905174404382705,-4.950471878051758
OGBSXIAMRFKRNN-UHFFFAOYSA-N,OGBSXIAMRFKRNN,CCOC(=O)N1CCN(c2ccccc2O)CC1,geom_drugs,True,batch6,-6.440291881561279,0.3224908411502838,0.269451379776001,1.7507359981536863,3.247606039047241,0.840028703212738,1.0,1.0,1.0,0.0,2.1080050468444824,0.0,0.0375564023852348,2.3960883617401123,0.6523329019546509,0.0441420301795005,0.4206881523132324,0.0,0.0,6.0,25.0,5.0,4.0,0.0,0.1218330860137939,-6.440291881561279
OGBYAZKZKCZBGR-UHFFFAOYSA-N,OGBYAZKZKCZBGR,CC(=O)OCC1(C)CN(c2ccccc2)NC1=O,geom_drugs,True,batch6,-5.556813716888428,0.3147211670875549,3.3436012268066406,3.941296815872192,1.810172200202942,0.8244587779045105,0.9943947792053224,0.8454599976539612,0.6111111044883728,0.0,2.131232500076294,0.0,0.0018667713738977,6.73569393157959,0.3427764773368835,0.0424995608627796,0.5618186593055725,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1343962699174881,-5.556813716888428
OGCVGDICTLSPMO-UHFFFAOYSA-N,OGCVGDICTLSPMO,Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl,geom_drugs,True,batch6,-5.3969597816467285,0.2838609218597412,3.812045097351074,4.834529876708984,2.639643430709839,0.8688745498657227,0.9749765992164612,0.7198113203048706,0.6000000238418579,0.0,2.2364819049835205,0.0,0.0,4.698755741119385,0.1914927363395691,0.0,0.8214267492294312,0.0,0.0,3.0,13.0,4.0,2.0,0.0,0.1496699005365371,-5.3969597816467285
OGHWDTPJHFQMEP-UHFFFAOYSA-N,OGHWDTPJHFQMEP,COC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1F,geom_drugs,True,batch6,-5.590032577514648,0.2398021817207336,4.309895038604736,4.855050563812256,1.650423288345337,1.0491756200790403,0.9780600070953368,0.7935730814933777,0.4799999892711639,1.0,1.6148338317871094,0.0,0.006729959975928,5.989197731018066,0.5089623332023621,0.0470624528825283,0.6475768089294434,0.0,0.0,5.0,14.0,3.0,2.0,0.0,0.1549837291240692,-5.590032577514648
OGINWZMXLFDCDB-UHFFFAOYSA-N,OGINWZMXLFDCDB,CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccs1,geom_drugs,True,batch6,-5.760228633880615,0.266546756029129,0.8416326642036438,2.2697033882141113,3.0274195671081543,0.9348817467689514,1.0,1.0,0.8947368264198303,0.0,2.3606953620910645,0.0,0.0,1.0056159496307373,0.8157960176467896,0.0,1.0,0.0,0.0,9.0,25.0,3.0,0.0,0.0,0.1980808824300766,-5.760228633880615
OGMGVTYAWCGHHP-ZROIWOOFSA-N,OGMGVTYAWCGHHP,CCOc1ccc2c(c1)S/C(=C\c1cccs1)C(=O)N2,geom_drugs,True,batch6,-6.198028087615967,0.263082891702652,2.782090663909912,2.5992207527160645,2.250272750854492,0.9117132425308228,1.0,0.94516521692276,0.6499999761581421,1.0,1.823744297027588,0.0,0.0,3.500873327255249,0.672296404838562,0.0,0.5868223309516907,0.0,0.0,3.0,18.0,2.0,2.0,0.0,0.1760997027158737,-6.198028087615967
OGNHJUWOXLUGNP-UHFFFAOYSA-O,OGNHJUWOXLUGNP,Cc1ccc2[nH]c(C)c(CC[NH2+]Cc3ccco3)c2c1,geom_drugs,True,batch6,-6.001560211181641,0.2447719573974609,3.656186103820801,4.883584499359131,2.431962728500366,0.9501935243606568,1.0,0.9929835200309752,0.6000000238418579,2.0,1.9577269554138184,0.0,0.0037017203867435,6.659894943237305,0.0,0.1476232260465622,0.5768987536430359,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.1297104060649871,-6.001560211181641
OGNYXOQXQFAUKL-UHFFFAOYSA-N,OGNYXOQXQFAUKL,Cc1ccc(C)c(C(C)NC(=O)c2ccncc2)c1,geom_drugs,True,batch6,-5.213892936706543,0.2690053880214691,3.47385311126709,4.638721466064453,3.0441184043884277,0.8947670459747314,1.0,1.0,0.5789473652839661,1.0,2.0973780155181885,0.0,0.0,6.2553815841674805,0.0,0.0,0.1844762712717056,0.0,0.0,6.0,23.0,1.0,0.0,0.0,0.2558639347553253,-5.213892936706543
OGSFVGNKPKTVMB-UHFFFAOYSA-N,OGSFVGNKPKTVMB,CC(=O)c1cccc(NC(=O)c2cc(Cl)sc2Cl)c1,geom_drugs,True,batch6,-5.560832500457764,0.289869874715805,1.4069335460662842,2.9288153648376465,2.913505792617798,0.8693906664848328,1.0,0.9905663132667542,0.7894737124443054,0.0,2.2703487873077393,0.0,0.0,1.779460072517395,0.2541255056858063,0.0,0.6862090229988098,0.0,0.0,1.0,15.0,2.0,0.0,0.0,0.2026877850294113,-5.560832500457764
OHEMHJYNFOQFGO-UHFFFAOYSA-O,OHEMHJYNFOQFGO,CCC(C)[NH+]1CCN(C(=O)Cc2ccccc2)CC1,geom_drugs,True,batch6,-6.310544967651367,0.3134277760982513,0.9290608167648317,2.4221975803375244,2.987014055252075,0.9691756367683412,1.0,1.0,0.8421052694320679,0.0,2.24052357673645,0.0,0.1194486394524574,3.2997069358825684,0.6571322679519653,0.1197458803653717,1.0,0.0,0.0,4.0,27.0,3.0,2.0,0.0,0.1650048792362213,-6.310544967651367
OHIJYWBTTLVNPZ-UHFFFAOYSA-N,OHIJYWBTTLVNPZ,CCCNC(=O)Cn1c(=O)cnc2ccccc21,geom_drugs,True,batch6,-5.210798263549805,0.3236376643180847,3.1641180515289307,4.546985626220703,2.349306583404541,0.8120430111885071,1.0,0.9232904314994812,0.7222222089767456,0.0,2.1979894638061523,0.0,0.0,4.284837245941162,0.2530114650726318,0.0,0.6920591592788696,0.0,0.0,5.0,19.0,4.0,1.0,0.0531999990344047,0.1588185280561447,-5.210798263549805
OHIVOLOTMQJLIF-UHFFFAOYSA-N,OHIVOLOTMQJLIF,O=C(CSCc1ccc(F)cc1)NCc1ccco1,geom_drugs,True,batch6,-5.385398864746094,0.2883704900741577,0.2510993480682373,1.965799331665039,3.306386947631836,0.8725734949111938,1.0,1.0,0.8421052694320679,0.0,2.367506265640259,0.0,0.0,3.3696415424346924,0.0,0.0,0.8795254826545715,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.2012866884469986,-5.385398864746094
OHRUNBCTQBERAT-UHFFFAOYSA-N,OHRUNBCTQBERAT,COc1ccc(C)cc1NC(=O)N1CCCc2ccccc21,geom_drugs,True,batch6,-4.931252479553223,0.240556389093399,5.013738632202148,5.387262344360352,1.8922853469848633,0.9992831349372864,0.9709548354148864,0.7716982960700989,0.5,1.0,1.9446638822555544,0.0,0.0045141740702092,5.622195720672607,0.2551524639129638,0.0391393229365348,0.6773378849029541,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.1748615801334381,-4.931252479553223
OHZNTUUFTWKIAF-UHFFFAOYSA-N,OHZNTUUFTWKIAF,O=C(c1c[nH]c2ccccc2c1=O)N1CCCCCC1,geom_drugs,True,batch6,-7.521404266357422,0.2752667963504791,1.2426420450210571,2.7315680980682373,2.8480818271636963,0.9051182866096495,1.0,1.0,0.8500000238418579,0.0,2.1206343173980713,0.0,0.0,2.239332437515259,0.0,0.0,0.3429551124572754,0.0,0.0,11.0,27.0,4.0,2.0,0.0,0.2185627669095993,-7.521404266357422
OIAHFNOLSNJKQG-UHFFFAOYSA-N,OIAHFNOLSNJKQG,O=C(NCc1ccccn1)Nc1ccc(F)cc1F,geom_drugs,True,batch6,-5.847036361694336,0.3487762808799743,0.4987207651138305,1.9495337009429932,3.3671255111694336,0.7927168607711792,1.0,0.918005645275116,0.7894737124443054,0.0,2.2678024768829346,0.0,0.0247957166284322,1.713994026184082,0.4209781289100647,0.0430655889213085,0.7373384833335876,0.0,0.0,1.0,16.0,4.0,2.0,0.0,0.1922817975282669,-5.847036361694336
OIDGIWDNJSNGJW-UHFFFAOYSA-N,OIDGIWDNJSNGJW,Cc1ccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c(C)c1,geom_drugs,True,batch6,-4.515017032623291,0.2610046565532684,3.853411674499512,2.804276704788208,1.3010410070419312,0.8896344304084778,1.0,1.0,0.5454545617103577,2.0,1.9302098751068115,0.0,0.0,4.91201114654541,0.6469858884811401,0.0,0.1410688906908035,1.0,0.6262288689613342,8.0,20.0,1.0,3.0,0.0,0.1675245761871338,-4.515017032623291
OIDUARCVRKPECP-UHFFFAOYSA-N,OIDUARCVRKPECP,O=C1CCCCC1C(Nc1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch6,-4.870729446411133,0.2455527186393737,4.063891410827637,4.944692134857178,2.1727819442749023,1.0462795495986938,0.972640097141266,0.8852009773254395,0.4545454680919647,0.0,2.1153297424316406,0.0,0.0,3.930950403213501,0.4783516824245453,0.0,1.0,0.0,0.0,0.0,17.0,1.0,1.0,0.0,0.1390440315008163,-4.870729446411133
OIEVZPCWXQCXSO-UHFFFAOYSA-N,OIEVZPCWXQCXSO,O=C(CN1C(=O)COc2ccc(Cl)cc21)NC1CC1,geom_drugs,True,batch6,-5.824746131896973,0.3022859990596771,3.2566723823547363,3.5999531745910645,1.6072521209716797,0.8457061052322388,1.0,0.9970521926879884,0.7894737124443054,0.0,2.2311291694641113,0.0,0.0,4.2331342697143555,0.2204716950654983,0.0,1.0,0.0,0.0,6.0,20.0,5.0,2.0,0.0,0.2403551489114761,-5.824746131896973
OIGKTCGJDICRHP-NTCAYCPXSA-N,OIGKTCGJDICRHP,O/N=C(\COc1ccccc1O)c1ccccc1,geom_drugs,True,batch6,-5.278993129730225,0.3073368668556213,3.2453958988189697,4.115379333496094,1.8977652788162231,0.7943799495697021,0.9094591736793518,0.7716982960700989,0.5555555820465088,1.0,1.939197063446045,0.0,0.0079965004697442,6.052919387817383,0.0,0.1223564371466636,0.674129843711853,0.0,0.0,4.0,15.0,2.0,3.0,0.0170833338052034,0.1420804560184478,-5.278993129730225
OIOAKTLZGRYZPB-UHFFFAOYSA-N,OIOAKTLZGRYZPB,Cc1cc(N2CCC(C)CC2)nc(-c2ccccc2O)n1,geom_drugs,True,batch6,-4.707025051116943,0.274344652891159,3.994728326797486,4.206965446472168,1.4286420345306396,0.9748243689537048,1.0,0.8413913249969482,0.6190476417541504,0.0,2.273782253265381,0.0,0.0345144607126712,4.307597637176514,0.2198851555585861,0.0938050597906112,1.0,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.1160794124007225,-4.707025051116943
OIUXDNFIIPLWDV-NSHDSACASA-O,OIUXDNFIIPLWDV,c1ccc(CSc2nnc([C@@H]3CCC[NH2+]3)o2)cc1,geom_drugs,True,batch6,-5.625979900360107,0.3516114354133606,0.3496893942356109,1.8942705392837524,3.11340069770813,0.8465949892997742,1.0,0.8195165395736694,0.7777777910232544,1.0,1.9294884204864504,0.0,0.1329586654901504,4.100951194763184,0.5181211233139038,0.162872314453125,0.5280160307884216,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.1229137256741523,-5.625979900360107
OJFSXZCBGQGRNV-UHFFFAOYSA-O,OJFSXZCBGQGRNV,C[NH+](C)CCOC(c1ccc(Cl)cc1)c1ccccn1,geom_drugs,True,batch6,-4.385182857513428,0.2476713359355926,3.828275680541992,3.0138494968414307,1.7764047384262085,0.9864946007728576,0.9409895539283752,0.8235852122306824,0.5,0.0,2.1943747997283936,0.0,0.0115329958498477,6.3573102951049805,0.7651673555374146,0.1394023597240448,0.4999949038028717,0.0,0.0,7.0,17.0,2.0,1.0,0.0,0.1369638592004776,-4.385182857513428
OJJVRDWVTRQDPI-UHFFFAOYSA-N,OJJVRDWVTRQDPI,Cc1c(C(=O)NC2CCCCC2C)oc2ccccc12,geom_drugs,True,batch6,-5.622396945953369,0.2641753256320953,0.8789933323860168,2.1921589374542236,3.144529342651367,0.9451183080673218,1.0,1.0,0.8500000238418579,0.0,2.3402090072631836,0.0,0.0,1.6321909427642822,0.4855337142944336,0.0,0.7112119197845459,0.0,0.0,9.0,27.0,3.0,2.0,0.0,0.1946112215518951,-5.622396945953369
OJNKLANNSWKJRS-UHFFFAOYSA-N,OJNKLANNSWKJRS,O=C(NCc1ccccc1)c1ccc(=O)[nH]n1,geom_drugs,True,batch6,-5.998682975769043,0.3751624524593353,0.8533201813697815,1.3782823085784912,3.174682378768921,0.7327885031700134,1.0,1.0,0.8823529481887817,1.0,1.9435391426086424,0.0,0.0,1.2519549131393433,0.7348756194114685,0.0,1.0,0.0,0.0,5.0,19.0,4.0,1.0,0.1979999989271164,0.1325656473636627,-5.998682975769043
OJPGNBLEKYCLBE-UHFFFAOYSA-N,OJPGNBLEKYCLBE,CO/C([O-])=N/c1c[n+](-c2ccc(Cl)cc2)no1,geom_drugs,True,batch6,-6.047017574310303,0.4032334983348846,0.7634598612785339,1.6094337701797483,3.287468433380127,0.7243010997772217,1.0,0.7935730814933777,0.8235294222831726,1.0,1.8140662908554075,0.0,0.047456782311201,3.028630495071411,0.6081957221031189,0.0478064864873886,0.518474280834198,0.0,0.0,2.0,14.0,5.0,1.0,0.2022222280502319,0.1335325837135315,-6.047017574310303
OJSGKCKXQRNFLE-UHFFFAOYSA-N,OJSGKCKXQRNFLE,CCN(CC)C(=O)C(=O)Nc1cccc(Br)c1,geom_drugs,True,batch6,-5.392972946166992,0.3252460062503814,2.5982553958892822,3.5556201934814453,1.841696619987488,0.8369318842887878,1.0,0.8754721879959106,0.7058823704719543,0.0,2.1075398921966553,0.0,0.039556935429573,2.872030258178711,0.6573954820632935,0.0406350940465927,0.9486117362976074,0.0,0.0,8.0,19.0,4.0,2.0,0.0,0.1707391291856765,-5.392972946166992
OJTNMXIZFRXHDR-NTUHNPAUSA-N,OJTNMXIZFRXHDR,C=CCc1cccc(/C=N/c2ncn[nH]2)c1O,geom_drugs,True,batch6,-5.975136756896973,0.3667344152927398,1.926295280456543,1.2678653001785278,1.938848614692688,0.7432831525802612,1.0,1.0,0.7647058963775635,1.0,1.9054402112960815,0.0,0.0,2.4688780307769775,0.5243441462516785,0.0,0.6519023180007935,0.0,0.0,3.0,20.0,2.0,2.0,0.0944000035524368,0.1709289848804474,-5.975136756896973
OJXUTEQKYARIAE-UHFFFAOYSA-O,OJXUTEQKYARIAE,CC1CC(C)C[NH+](CCOc2ccc(Cl)cc2Cl)C1,geom_drugs,True,batch6,-5.9276652336120605,0.2723022401332855,1.729926347732544,3.2147727012634277,2.837327241897583,0.9968459010124208,1.0,1.0,0.7368420958518982,0.0,2.2861406803131104,0.0,0.0361354872584342,4.607757091522217,0.0,0.1186131760478019,0.6251293420791626,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.305188924074173,-5.9276652336120605
OKCFMHBLEHJWHD-UHFFFAOYSA-N,OKCFMHBLEHJWHD,CCOc1ccccc1C1CC(=O)Nc2cc(C)c(C)cc21,geom_drugs,True,batch6,-5.578650951385498,0.253862202167511,4.082726955413818,5.033966064453125,2.2574775218963623,1.021448016166687,1.0,0.9970521926879884,0.5,0.0,2.118011474609375,0.0,0.0,4.534363746643066,0.532600998878479,0.0,0.7925188541412354,0.0,0.0,7.0,20.0,1.0,1.0,0.0,0.1668940186500549,-5.578650951385498
OKCHMIOJZKOHHG-UHFFFAOYSA-N,OKCHMIOJZKOHHG,Cn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)cn1,geom_drugs,True,batch6,-5.441423416137695,0.2818250060081482,2.311732530593872,3.620480537414551,2.463054656982422,0.8875985741615295,1.0,1.0,0.7894737124443054,0.0,2.213534116744995,0.0,0.0,2.1090598106384277,0.1350409537553787,0.0,0.5641993880271912,0.0,0.0,7.0,21.0,4.0,1.0,0.0,0.1400245428085327,-5.441423416137695
OKEDEPUALSBEDC-UHFFFAOYSA-N,OKEDEPUALSBEDC,CSC1=NCCN1C(=O)C(C)(C)Oc1ccc(Cl)cc1,geom_drugs,True,batch6,-4.691031455993652,0.2950329780578613,0.298700749874115,1.920872926712036,3.301154136657715,0.9718996286392212,1.0,1.0,0.8500000238418579,0.0,2.202141761779785,0.0,0.079514592885971,2.724335193634033,0.5470452308654785,0.0841419100761413,0.3165621161460876,0.0,0.0,3.0,21.0,4.0,1.0,0.0,0.2853229939937591,-4.691031455993652
OKQYTWMZMJUIHX-UHFFFAOYSA-N,OKQYTWMZMJUIHX,C=CCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1,geom_drugs,True,batch6,-4.5004496574401855,0.2514727115631103,3.9422004222869873,4.955904483795166,1.9343162775039673,0.8738064765930176,0.8946895599365234,0.7716982960700989,0.5263158082962036,1.0,1.9537819623947144,0.0,0.0,5.823912620544434,0.2340496629476547,0.0,0.8132575154304504,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.2397132217884063,-4.5004496574401855
OKSOWFQPGOPKAK-UHFFFAOYSA-N,OKSOWFQPGOPKAK,S=c1[nH]nc(CN2CCCCC2)n1Cc1ccccc1,geom_drugs,True,batch6,-5.195572376251221,0.2626529932022095,2.9613239765167236,4.461125373840332,2.4470837116241455,0.9635842442512512,1.0,0.9711086750030518,0.699999988079071,0.0,2.189227342605591,0.0,0.0045662322081625,6.516082286834717,0.0,0.1427273750305175,0.6767945885658264,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.2088392227888107,-5.195572376251221
OKVJKWMXVQISOY-UHFFFAOYSA-N,OKVJKWMXVQISOY,Cc1cc(C)c(Nc2ncccc2C(=O)O)c(C)c1,geom_drugs,True,batch6,-5.506463050842285,0.2920872569084167,0.4233881533145904,2.1545612812042236,3.103198289871216,0.8648315668106079,1.0,1.0,1.0,0.0,2.189570426940918,0.0,0.0,2.0880959033966064,0.4854833781719208,0.0,0.4645584523677826,0.0,0.0,10.0,26.0,4.0,3.0,0.0370000004768371,0.3478914499282837,-5.506463050842285
OKWDCWGHUQXVIM-UHFFFAOYSA-N,OKWDCWGHUQXVIM,NC(=O)Cc1ccc(C(=O)c2ccc(F)cc2)s1,geom_drugs,True,batch6,-6.49611234664917,0.3311963677406311,0.4506617486476898,2.084340810775757,3.3682069778442383,0.7879856824874878,1.0,1.0,0.8333333134651184,1.0,1.913468837738037,0.0,0.0,6.149288177490234,0.1348203420639038,0.0,0.3358111977577209,0.0,0.0,4.0,20.0,1.0,0.0,0.0008888888987712,0.1596173495054245,-6.49611234664917
OKXJVJAKOAJGBF-UHFFFAOYSA-O,OKXJVJAKOAJGBF,Cc1cc(C)c(OCC[NH+]2CC(C)OC(C)C2)c(Br)c1,geom_drugs,True,batch6,-4.66366720199585,0.280292272567749,1.6045329570770264,1.0548231601715088,2.3092825412750244,1.0540214776992798,1.0,1.0,0.75,0.0,2.304234027862549,0.0,0.0627619922161102,1.901129126548767,0.8399514555931091,0.0956902131438255,1.0,0.0,0.0,13.0,26.0,2.0,3.0,0.0,0.2027659118175506,-4.66366720199585
OLAQNLZKZMIAOY-UHFFFAOYSA-N,OLAQNLZKZMIAOY,O=C(Nc1ccccc1)Nc1ccc(C(F)(F)F)cn1,geom_drugs,True,batch6,-5.1781325340271,0.3206695318222046,0.9805543422698976,2.7175681591033936,2.688942193984986,0.8121863603591919,1.0,0.8183004260063171,0.699999988079071,1.0,1.979339838027954,0.0,0.0158474221825599,1.717949151992798,0.5165777802467346,0.0274433959275484,1.0,0.0,0.0,4.0,14.0,4.0,1.0,0.0,0.1912329941987991,-5.1781325340271
OLECSGBOBNAYIV-UHFFFAOYSA-N,OLECSGBOBNAYIV,CN(C)C(Cc1ccc(Cl)cc1)C(=O)c1ccccc1,geom_drugs,True,batch6,-5.416929721832275,0.3025365471839905,3.416146755218506,4.333671569824219,2.383390188217163,0.9685161113739014,1.0,1.0,0.6000000238418579,0.0,2.3181326389312744,0.0,0.095012217760086,3.734350681304931,0.3942711949348449,0.102042369544506,0.9661727547645568,0.0,0.0,6.0,21.0,1.0,1.0,0.0,0.1508468687534332,-5.416929721832275
OLVSOINMEHIJEE-UHFFFAOYSA-N,OLVSOINMEHIJEE,Cc1cc(C)c(NC(=O)C2CCC(=O)N2)c(C)c1,geom_drugs,True,batch6,-6.171827793121338,0.291780024766922,0.9300013184547424,2.283050060272217,2.936378240585327,0.8465949892997742,1.0,1.0,0.8888888955116272,1.0,2.0982301235198975,0.0,0.0,2.982895851135254,0.0,0.0,0.7076094746589661,0.0,0.0,10.0,24.0,3.0,2.0,0.0,0.272577553987503,-6.171827793121338
OLXAPWYUDOSCJE-UHFFFAOYSA-N,OLXAPWYUDOSCJE,Cc1cccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)N(C)C)c1,geom_drugs,True,batch6,-3.5244362354278564,0.1450540423393249,5.673283100128174,5.2380051612854,0.019375117495656,1.2325447797775269,0.6201061010360718,0.6201061010360718,0.2592592537403106,1.0,2.063082695007324,0.0,0.0,7.503548622131348,0.0,0.0,0.3071291148662567,0.0,0.0,5.0,11.0,0.0,2.0,0.0,0.1897164136171341,-3.5244362354278564
OLXOQASLIJOMER-UHFFFAOYSA-N,OLXOQASLIJOMER,Cc1nc2ccccn2c1P(=O)(N1CCCCC1)N1CCCCC1,geom_drugs,True,batch6,-4.441594123840332,0.2472099363803863,4.975876808166504,5.245987892150879,1.222040057182312,1.1657060384750366,0.7690408825874329,0.6201061010360718,0.375,1.0,1.672373652458191,0.0,0.1439702361822128,4.173702716827393,0.4457570016384125,0.1824782341718673,1.0,0.0,0.0,5.0,11.0,2.0,0.0,0.0,0.2147707641124725,-4.441594123840332
OMDSQOUBTVVCPT-UHFFFAOYSA-N,OMDSQOUBTVVCPT,O=C(Cc1ccc(Cl)cc1)NNc1c(F)c(F)cc(F)c1F,geom_drugs,True,batch6,-5.959433078765869,0.2559716999530792,3.210942029953003,2.142970323562622,1.4256995916366575,0.9030824303627014,1.0,0.8333140015602112,0.5454545617103577,2.0,1.8160539865493777,0.0,0.0,1.7165359258651731,0.7050085067749023,0.0,0.8891903758049011,1.0,0.9152470231056212,6.0,15.0,3.0,0.0,0.0,0.2385331988334655,-5.959433078765869
OMOXCNHOHLCAAM-UHFFFAOYSA-N,OMOXCNHOHLCAAM,Cc1ccc(N2C(=O)C(CN3CCCCC3)C2c2ccccc2)cc1,geom_drugs,True,batch6,-4.581230163574219,0.3039530813694,3.799306154251098,4.111097812652588,1.2895692586898804,1.1875842809677124,1.0,1.0,0.5199999809265137,0.0,2.289733648300171,0.0,0.1196888387203216,3.2642064094543457,0.4745557606220245,0.1198122501373291,0.9346551895141602,0.0,0.0,10.0,23.0,3.0,1.0,0.0,0.1509231328964233,-4.581230163574219
OMPGTQXPIWPXDQ-LFIBNONCSA-N,OMPGTQXPIWPXDQ,CCCCc1n[nH]c2c1/C(=N/O)CC(C)(C)C2,geom_drugs,True,batch6,-4.5005388259887695,0.3259229660034179,3.260438919067383,2.53527569770813,1.933868169784546,0.8480859994888306,1.0,0.8235852122306824,0.6470588445663452,0.0,2.2490673065185547,0.0,0.0555216372013092,5.3776140213012695,0.6170628070831299,0.1816847920417785,0.517025351524353,0.0,0.0,6.0,17.0,3.0,1.0,0.0158750005066394,0.2024460136890411,-4.5005388259887695
OMPYJFAYYUEIPJ-UHFFFAOYSA-N,OMPYJFAYYUEIPJ,O=C(O)CC(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-6.324651718139648,0.3256900906562805,2.157792329788208,3.1561098098754883,1.9610310792922976,0.7952975034713745,1.0,1.0,0.7647058963775635,1.0,1.8277941942214968,0.0,0.0,4.21505069732666,0.4086041152477264,0.0,0.242787629365921,0.0,0.0,10.0,26.0,2.0,2.0,0.0533333346247673,0.4818657040596008,-6.324651718139648
OMRPKZXZBRVGHP-UHFFFAOYSA-N,OMRPKZXZBRVGHP,Cc1cccc(C(=O)NCCc2csc(C)n2)c1,geom_drugs,True,batch6,-4.946763038635254,0.2925864160060882,0.8819380402565002,2.4651424884796143,2.8808834552764893,0.8638279438018799,1.0,1.0,0.8333333134651184,0.0,2.321356296539306,0.0,0.0,2.6068501472473145,0.0,0.0,0.6502481698989868,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.1983125507831573,-4.946763038635254
OMVZTYQJJUGVPF-UHFFFAOYSA-N,OMVZTYQJJUGVPF,CCn1c2ccccc2c2cc(NC(=O)C(C)C)ccc21,geom_drugs,True,batch6,-4.879438400268555,0.2590731084346771,2.2900640964508057,3.618509531021118,2.4630846977233887,0.973075270652771,1.0,1.0,0.7142857313156128,0.0,2.1825876235961914,0.0,0.0,1.0914846658706665,0.800406813621521,0.0,1.0,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1222464963793754,-4.879438400268555
OMWCVZNKIIZBMZ-UHFFFAOYSA-O,OMWCVZNKIIZBMZ,CC1(C)C=C(c2ccc(C(=O)O)s2)CC(C)(C)[NH2+]1,geom_drugs,True,batch6,-5.300191402435303,0.2810584604740143,2.3764431476593018,3.696516275405884,2.433363914489746,0.9012759923934937,0.9929497241973876,0.7935730814933777,0.6666666865348816,0.0,2.3810927867889404,0.0,0.0138033889234066,6.057581424713135,0.3858576714992523,0.1063097566366195,1.0,0.0,0.0,1.0,14.0,2.0,2.0,0.0,0.1653399318456649,-5.300191402435303
ONPRFAGFWVXEOK-UHFFFAOYSA-N,ONPRFAGFWVXEOK,C=CCC(C#Cc1ccc(C)cc1)N(CC)CC,geom_drugs,True,batch6,-4.899299621582031,0.2728610336780548,2.129936456680298,3.3479037284851074,2.966456174850464,0.9440573453903198,1.0,1.0,0.7777777910232544,0.0,2.3365557193756104,0.0,0.0187855176627635,5.306030750274658,0.0,0.1138719990849495,0.8875260353088379,0.0,0.0,4.0,24.0,1.0,1.0,0.0,0.1271650493144989,-4.899299621582031
ONQAQPNKXGSGHJ-UHFFFAOYSA-N,ONQAQPNKXGSGHJ,COC(=O)c1cc(=O)n(C2CC2)c(=NC2CC2)s1,geom_drugs,True,batch6,-4.970409870147705,0.2827271521091461,3.8042283058166504,2.9617600440979004,1.36542546749115,0.8322007060050964,0.8072166442871094,0.5463443398475647,0.5555555820465088,1.0,1.9997528791427612,0.0,0.0679403990507125,2.6010637283325195,0.6677601933479309,0.0743149369955062,0.7421829700469971,0.0,0.0,2.0,10.0,3.0,1.0,0.0065999999642372,0.2597829401493072,-4.970409870147705
ONWHQODUHXQAOS-UHFFFAOYSA-N,ONWHQODUHXQAOS,NNc1ccc(Cc2ccc(Cl)cc2Cl)nn1,geom_drugs,True,batch6,-6.96899938583374,0.3312182128429413,0.5056432485580444,2.2245895862579346,3.1482532024383545,0.7879570126533508,1.0,1.0,0.8823529481887817,1.0,1.833407998085022,0.0,0.0,6.283079624176025,0.2026667147874832,0.0,0.3637946546077728,0.0,0.0,4.0,19.0,3.0,1.0,0.0478749983012676,0.1879158765077591,-6.96899938583374
OOAFBZIRZNUNQV-UHFFFAOYSA-N,OOAFBZIRZNUNQV,O=C(NCc1ccccc1)NC1CCCCC1,geom_drugs,True,batch6,-5.42807674407959,0.3168591856956482,2.187544822692871,3.2936596870422363,2.5266313552856445,0.8363870978355408,1.0,0.9970521926879884,0.7647058963775635,0.0,2.177018880844116,0.0,0.0201859641820192,3.680830478668213,0.0,0.0427741631865501,1.0,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.17595936357975,-5.42807674407959
OOGYFYHGVBXWLB-UHFFFAOYSA-N,OOGYFYHGVBXWLB,Cc1ccc2c(c1)C(=O)OC1(O)C3C4C=CC(C4)C3C(=O)N21,geom_drugs,True,batch6,-7.486974716186523,0.2861155867576599,0.1192835643887519,1.7708276510238647,3.3342270851135254,0.9115985631942748,1.0,1.0,0.9545454382896424,0.0,2.1292126178741455,0.0,0.0288799963891506,2.81866717338562,0.0,0.0299492068588733,0.6575770974159241,1.0,0.7060141563415527,11.0,25.0,5.0,2.0,0.1140000000596046,0.8380460739135742,-7.486974716186523
OOTJJPAUSUKOJK-UHFFFAOYSA-N,OOTJJPAUSUKOJK,CCOP(=O)(C#CC(C)(C)C)C1(O)CCCCC1,geom_drugs,True,batch6,-3.890817880630493,0.2563762366771698,2.3727920055389404,3.555305004119873,2.0865917205810547,0.975369155406952,1.0,0.9232904314994812,0.7222222089767456,1.0,2.071777105331421,0.0,0.0169839356094598,3.337912082672119,0.0,0.0341297686100006,0.8593264222145081,0.0,0.0,8.0,19.0,3.0,2.0,0.0,0.1640248000621795,-3.890817880630493
OOUSYPYHNADMBY-UHFFFAOYSA-N,OOUSYPYHNADMBY,CCCC(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccccc1,geom_drugs,True,batch6,-4.851473331451416,0.2055020332336425,4.872439861297607,5.240579605102539,1.169770121574402,1.10334050655365,0.8591373562812805,0.7976417541503906,0.375,1.0,1.824727177619934,0.0,0.0,6.6181960105896,0.1388586461544037,0.0,0.5065485835075378,0.0,0.0,6.0,16.0,1.0,1.0,0.0,0.1448313891887664,-4.851473331451416
OOUUXWLUOVCRHL-UHFFFAOYSA-N,OOUUXWLUOVCRHL,Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch6,-5.641116619110107,0.3542133271694183,2.2904419898986816,1.957226037979126,2.669538974761963,0.7817060947418213,1.0,0.6201061010360718,0.7777777910232544,0.0,2.250213623046875,0.0,0.0181972570717334,2.409576177597046,0.0,0.0425470471382141,0.7638775706291199,0.0,0.0,5.0,11.0,7.0,2.0,0.2653333246707916,0.2017631381750106,-5.641116619110107
OOZREFZGWLYLTM-UHFFFAOYSA-N,OOZREFZGWLYLTM,NC(=O)CSc1nccn1Cc1ccccc1,geom_drugs,True,batch6,-6.154903411865234,0.3430381417274475,1.6817612648010254,3.181217670440674,2.6870808601379395,0.7855770587921143,1.0,0.7716982960700989,0.7647058963775635,0.0,2.2704312801361084,0.0,0.0,2.105616331100464,0.5301673412322998,0.0,1.0,0.0,0.0,5.0,15.0,4.0,2.0,0.0151666663587093,0.1662456840276718,-6.154903411865234
OPBUWZKSOVYCFZ-UXBLZVDNSA-N,OPBUWZKSOVYCFZ,CC(=O)NN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S,geom_drugs,True,batch6,-6.298665523529053,0.2764284014701843,2.9697017669677734,3.961712598800659,1.9106303453445437,0.8760143518447876,0.9985366463661194,0.8811323046684265,0.6315789222717285,1.0,1.9012211561203003,0.0,0.0,4.772542476654053,0.1692497879266739,0.0,0.6538001894950867,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.2339427918195724,-6.298665523529053
OPEWGRPOETTYCM-UHFFFAOYSA-N,OPEWGRPOETTYCM,CCC(=O)OCc1cc2cccc(C)c2[nH]c1=O,geom_drugs,True,batch6,-6.222291469573975,0.3194275200366974,2.2231714725494385,3.169663906097412,1.9988740682601929,0.8126451373100281,1.0,0.8714034557342529,0.7222222089767456,1.0,2.023343563079834,0.0,0.0137936919927597,1.0470824241638184,0.8048067092895508,0.0439465828239917,1.0,0.0,0.0,5.0,17.0,4.0,2.0,0.0,0.1379719078540802,-6.222291469573975
OPMXNDCMXPYIIS-UHFFFAOYSA-N,OPMXNDCMXPYIIS,O=C(CN1CCCCCC1)Nc1c(Cl)cc(Cl)cc1Cl,geom_drugs,True,batch6,-6.664988040924072,0.3028731644153595,1.5453161001205444,2.7197704315185547,2.846501588821411,1.0005161762237549,1.0,1.0,0.800000011920929,0.0,2.4008233547210693,0.0,0.1049161553382873,3.504499912261963,0.5171341896057129,0.1073765233159065,1.0,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.2057986855506897,-6.664988040924072
OPOWEEQYPKDOLH-UHFFFAOYSA-N,OPOWEEQYPKDOLH,Cc1cccc(N2CN(Cc3cccnc3)CNC2=S)c1,geom_drugs,True,batch6,-5.653249263763428,0.2483682334423065,3.666935443878174,4.134052753448486,1.2269164323806765,0.9779211282730104,1.0,0.9232904314994812,0.6190476417541504,1.0,1.9580150842666624,0.0,0.0,4.683793544769287,0.4498382210731506,0.0,0.7342295050621033,0.0,0.0,3.0,19.0,4.0,1.0,0.0,0.1646121740341186,-5.653249263763428
OPTCNYWFKKXRAN-UHFFFAOYSA-O,OPTCNYWFKKXRAN,Cc1cccc([NH2+]C2=NCC(=O)N2Cc2cccs2)c1,geom_drugs,True,batch6,-4.558402061462402,0.2828114926815033,3.365117073059082,4.0608744621276855,2.00740385055542,0.9164157509803772,1.0,0.94516521692276,0.6499999761581421,0.0,2.3525404930114746,0.0,0.0248780082911252,4.781500816345215,0.3539898097515106,0.0464915446937084,0.5486387014389038,0.0,0.0,5.0,18.0,3.0,0.0,0.0,0.1502373963594436,-4.558402061462402
OPZGELKPYPXCJQ-UHFFFAOYSA-N,OPZGELKPYPXCJQ,CSc1ccccc1NC(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch6,-5.165074348449707,0.250244140625,2.939974784851074,3.021969795227051,1.2865484952926636,0.9901362061500548,1.0,0.845880389213562,0.6363636255264282,1.0,1.8537763357162476,0.0,0.0076682409271597,2.0060830116271973,0.6181833744049072,0.0109511744230985,0.777458906173706,0.0,0.0,9.0,15.0,2.0,2.0,0.0,0.1632181406021118,-5.165074348449707
OQAIBGLOIPMAMX-UHFFFAOYSA-N,OQAIBGLOIPMAMX,Cc1cccc(NC(=O)OC2CN3CCC2CC3)c1,geom_drugs,True,batch6,-5.527721405029297,0.3189511299133301,0.6371656060218811,1.5918728113174438,3.3745641708374023,0.8903225660324097,1.0,1.0,0.8947368264198303,0.0,2.246063232421875,0.0,0.0849338322877883,2.7566609382629395,0.4286388158798218,0.089211493730545,0.75775545835495,0.0,0.0,8.0,22.0,4.0,2.0,0.0,0.1978720277547836,-5.527721405029297
OQIHMMYDSIKJQI-UHFFFAOYSA-N,OQIHMMYDSIKJQI,CC(NC(=O)c1cc2ccccc2o1)C(=O)O,geom_drugs,True,batch6,-4.53648042678833,0.3795365691184997,2.5103249549865723,3.859622001647949,2.548336982727051,0.7263655662536621,0.9571235775947572,0.6460495591163635,0.7058823704719543,0.0,2.3666176795959473,0.0,0.0,2.626746654510498,0.0,0.0,0.6799585223197937,0.0,0.0,3.0,12.0,5.0,3.0,0.3256666660308838,0.1209912598133087,-4.53648042678833
OQJDEQRNNWINFZ-UHFFFAOYSA-O,OQJDEQRNNWINFZ,CCN(CC)c1nc(N2CC[NH+](C)CC2)nc2ccccc12,geom_drugs,True,batch6,-4.579990863800049,0.2598011791706085,3.87485933303833,4.747226715087891,1.9279295206069944,1.0689605474472046,1.0,0.8276538848876953,0.5,1.0,2.0811450481414795,0.0,0.0406503938138484,2.692781448364258,0.0,0.0867016837000846,0.1908602267503738,0.0,0.0,10.0,19.0,4.0,1.0,0.0,0.1359657645225525,-4.579990863800049
OQMGUVYWVGILHH-KPSZGOFPSA-N,OQMGUVYWVGILHH,FC(F)(F)c1cnc(N/N=C/c2ccncc2)c(Cl)c1,geom_drugs,True,batch6,-5.364800930023193,0.3192896842956543,0.294056624174118,1.984470248222351,3.3214869499206543,0.8248602151870728,1.0,1.0,0.75,0.0,2.3549692630767822,0.0,0.0094853173941373,4.006764888763428,0.6004559993743896,0.0111614121124148,0.2426770627498626,0.0,0.0,0.0,17.0,3.0,0.0,0.0,0.1508457362651825,-5.364800930023193
OQPYJPSPSGERKU-UHFFFAOYSA-N,OQPYJPSPSGERKU,Clc1ccc(-c2noc(CN3CCCC3)n2)cc1,geom_drugs,True,batch6,-5.580650329589844,0.3829891681671142,0.2096006274223327,1.7112951278686523,3.3842265605926514,0.8268387317657471,1.0,1.0,0.8888888955116272,0.0,2.4273905754089355,0.0,0.1538809984922409,3.2832891941070557,0.4911272525787353,0.1541481018066406,1.0,0.0,0.0,3.0,20.0,4.0,2.0,0.0,0.1401498168706894,-5.580650329589844
OQUCYBVXLSPKPZ-UHFFFAOYSA-N,OQUCYBVXLSPKPZ,O=S1(=O)NC(=NC2CCCCCC2)c2ccccc21,geom_drugs,True,batch6,-5.614019393920898,0.2706627249717712,3.9807322025299072,4.442255973815918,1.250819444656372,0.8904946446418762,1.0,0.927359104156494,0.5263158082962036,1.0,1.822012424468994,0.0,0.0,6.962778091430664,0.0607794374227523,0.0,0.2103327363729477,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1849027872085571,-5.614019393920898
ORLMEVCVFBGHLY-UHFFFAOYSA-N,ORLMEVCVFBGHLY,S=C(NCC1CCCO1)Nc1cccc2ccccc12,geom_drugs,True,batch6,-4.760378837585449,0.2653740048408508,2.625413656234741,3.6866533756256104,1.967010736465454,0.9397849440574646,1.0,0.9232904314994812,0.6499999761581421,0.0,2.275718688964844,0.0,0.0,3.4540321826934814,0.3511582314968109,0.0,0.8901709318161011,0.0,0.0,7.0,19.0,3.0,3.0,0.0,1.0,-4.760378837585449
ORXPMMNQAHQRIN-UHFFFAOYSA-N,ORXPMMNQAHQRIN,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(C)s1,geom_drugs,True,batch6,-4.634222030639648,0.2047808766365051,4.592453479766846,4.848281383514404,0.989817202091217,0.9180788397789,0.7732296586036682,0.598231315612793,0.4210526347160339,1.0,1.953765869140625,0.0,0.0007956994813866,6.850626468658447,0.0615847259759902,0.044539738446474,0.5895430445671082,0.0,0.0,2.0,10.0,1.0,2.0,0.0,0.1431319713592529,-4.634222030639648
ORYYJXDJYAGAPG-UHFFFAOYSA-N,ORYYJXDJYAGAPG,COc1ccc(NC(=O)c2ccccc2SC)cc1,geom_drugs,True,batch6,-5.352933883666992,0.2750917375087738,3.618171215057373,4.119101047515869,1.246241569519043,0.8863082528114319,0.9709548354148864,0.7716982960700989,0.5789473652839661,0.0,2.1012322902679443,0.0,0.0,4.926487922668457,0.2987454235553741,0.0,0.7955700755119324,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.2435525357723236,-5.352933883666992
OSNSFTACGYWGRU-UHFFFAOYSA-N,OSNSFTACGYWGRU,O=S(=O)(NC1CCCCCCC1)c1ccccc1,geom_drugs,True,batch6,-5.338954448699951,0.2648470103740692,3.1095633506774902,4.383072376251221,2.393638849258423,0.9063512682914734,1.0,1.0,0.6111111044883728,1.0,1.9449584484100344,0.0,0.0,4.949474334716797,0.3308755159378052,0.0,0.6332693696022034,0.0,0.0,10.0,24.0,2.0,0.0,0.0,0.1614241600036621,-5.338954448699951
OSSFWALRIZNRFB-UHFFFAOYSA-N,OSSFWALRIZNRFB,COc1cc(C2Nc3c(F)cccc3C3C=CCC32)cc(Br)c1OC,geom_drugs,True,batch6,-5.117938041687012,0.2232610881328582,4.958552837371826,4.091672420501709,-0.0772933363914489,1.1356558799743652,0.9316830039024352,0.8442438840866089,0.4399999976158142,1.0,2.029381513595581,0.0,0.0,7.695379734039307,0.5506114959716797,0.0,0.371540367603302,0.0,0.0,3.0,14.0,1.0,1.0,0.0,0.1711411923170089,-5.117938041687012
OTBNBDQZVVUFQV-UHFFFAOYSA-N,OTBNBDQZVVUFQV,O=C(NC12CC3CC(CC(C3)C1)C2)C1=COCCO1,geom_drugs,True,batch6,-6.4415130615234375,0.2741590440273285,2.8769803047180176,3.34496545791626,1.5355181694030762,0.8820071816444397,1.0,1.0,0.7368420958518982,1.0,2.059008836746216,0.0,0.0,4.46308708190918,0.3788200318813324,0.0,0.2636723220348358,0.0,0.0,10.0,27.0,2.0,2.0,0.0,0.1231606677174568,-6.4415130615234375
OTBQKKABNYHOOG-UHFFFAOYSA-O,OTBQKKABNYHOOG,O=C(C[NH+]1CCC(O)CC1)N1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch6,-5.222968578338623,0.2567213475704193,3.452497720718384,4.114270210266113,1.6085397005081177,1.1364587545394895,1.0,1.0,0.5600000023841858,1.0,1.7333168983459473,0.0,0.0364165790379047,1.798060178756714,0.1720092594623565,0.1190483942627906,1.0,0.0,0.0,10.0,21.0,4.0,2.0,0.0,0.1411532163619995,-5.222968578338623
OTKAUZNJVDGOEB-UHFFFAOYSA-N,OTKAUZNJVDGOEB,O=[N+]([O-])c1ccc(CNc2ccc(F)cc2)s1,geom_drugs,True,batch6,-5.6545023918151855,0.3849175572395324,2.7525651454925537,2.404268264770508,2.001105785369873,0.7352831363677979,1.0,0.9439491033554076,0.7058823704719543,1.0,1.954001307487488,0.0,0.0261085797101259,5.068449020385742,0.536817729473114,0.0624920614063739,0.5457942485809326,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.2106264382600784,-5.6545023918151855
OTXLNVGKXQBKMP-UHFFFAOYSA-N,OTXLNVGKXQBKMP,CSCCC1NC(=S)N(Cc2ccccc2)C1=O,geom_drugs,True,batch6,-6.58447265625,0.2694436609745025,2.3759090900421143,3.540566682815552,2.2324554920196533,0.8936200737953186,1.0,1.0,0.8333333134651184,1.0,2.0827889442443848,0.0,0.0,4.558016300201416,0.2958911061286926,0.0,0.762177586555481,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.5065954327583313,-6.58447265625
OUAQYQWTAODQIW-UHFFFAOYSA-N,OUAQYQWTAODQIW,Cc1ccc(N=CC=C2OC(C)(C)C(C)(C)O2)cc1,geom_drugs,True,batch6,-4.943149566650391,0.2721583843231201,3.521878719329834,3.526989459991455,0.8604536056518555,0.9304946064949036,1.0,1.0,0.6315789222717285,0.0,2.3869385719299316,0.0,0.0100059919059276,6.026098728179932,0.1820332109928131,0.1473837196826934,0.3017217814922333,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.161379262804985,-4.943149566650391
OUMCXOAKBRJBRB-UHFFFAOYSA-N,OUMCXOAKBRJBRB,Cc1cccc(CN(C(=S)Nc2c(C)cccc2C)c2cccnc2)c1,geom_drugs,True,batch6,-4.186227798461914,0.2392915934324264,4.977989673614502,5.663039207458496,2.0454161167144775,1.231225848197937,0.9970521926879884,0.9970521926879884,0.3846153914928436,1.0,2.077430486679077,0.0,0.0,6.94551420211792,0.1036218702793121,0.0,0.4204293489456177,0.0,0.0,5.0,20.0,0.0,0.0,0.0,0.4115172624588012,-4.186227798461914
OUMNICNYDJVGCT-UHFFFAOYSA-N,OUMNICNYDJVGCT,Cc1cccc(NC(=O)CSc2nccn2C)c1,geom_drugs,True,batch6,-5.193531513214111,0.2934731245040893,2.310483455657959,1.829996109008789,2.977855682373047,0.8436415791511536,1.0,0.7238799929618835,0.6666666865348816,1.0,1.9339735507965088,0.0,0.0,2.16739821434021,0.4712536334991455,0.0,0.303946852684021,0.0,0.0,13.0,15.0,4.0,2.0,0.0,0.1332466155290603,-5.193531513214111
OUMQYPTTXWLDEZ-UHFFFAOYSA-N,OUMQYPTTXWLDEZ,O=C(NCCNCc1cccs1)c1ccccc1F,geom_drugs,True,batch6,-6.259369850158691,0.3363615870475769,1.4527102708816528,2.90081524848938,2.7272303104400635,0.8786810040473938,1.0,0.995836079120636,0.7368420958518982,1.0,2.0706613063812256,0.0,0.1350158900022506,3.806278944015503,0.5609393119812012,0.1480109095573425,1.0,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1389739662408828,-6.259369850158691
OUNNHNGCXQLNFQ-UHFFFAOYSA-N,OUNNHNGCXQLNFQ,C[n+]1cccc2ccc3c(c21)OC(N)=C(C#N)C3c1ccccc1,geom_drugs,True,batch6,-4.821322441101074,0.2085052132606506,4.729145526885986,5.66536283493042,2.0170323848724365,1.0248029232025146,0.8195165395736694,0.8195165395736694,0.375,0.0,2.3748559951782227,0.0,0.0,7.406400203704834,0.0,0.0,0.7908242344856262,0.0,0.0,1.0,14.0,0.0,0.0,0.0,0.2519082129001617,-4.821322441101074
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OVGASGNVMUPNRX-UHFFFAOYSA-N,OVGASGNVMUPNRX,O=C(Nc1ncnc2sc3c(c12)CCC3)c1ccco1,geom_drugs,True,batch6,-4.209593772888184,0.2599731385707855,4.083210468292236,4.600553035736084,1.423368215560913,0.8408028483390808,0.8193626403808594,0.6201061010360718,0.5,0.0,2.219331979751587,0.0,0.0,3.331477642059326,0.0,0.0,0.7492716312408447,0.0,0.0,2.0,11.0,3.0,2.0,0.0802000015974044,0.1763306707143783,-4.209593772888184
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OWKAZQGTIQNUQH-UHFFFAOYSA-N,OWKAZQGTIQNUQH,COc1ccccc1-c1c(C#N)c(N)nc2c1CCC2,geom_drugs,True,batch6,-3.397857189178467,0.1710530370473861,5.769797325134277,4.682177543640137,-0.1762295663356781,0.8812903165817261,0.5463443398475647,0.5463443398475647,0.3000000119209289,0.0,2.28499698638916,0.0,0.0,7.921260833740234,0.8874871730804443,0.0,0.4061681926250458,0.0,0.0,2.0,10.0,0.0,1.0,0.0,0.1245334595441818,-3.397857189178467
OWKIGIGJTAAQJU-UHFFFAOYSA-N,OWKIGIGJTAAQJU,C=CCSc1nc2sc(C)c(C)c2c(=O)n1N,geom_drugs,True,batch6,-5.016974925994873,0.2940000593662262,4.095680236816406,3.821206331253052,0.690026044845581,0.8151397705078125,0.9699826836586,0.6460495591163635,0.6470588445663452,2.0,1.8828105926513672,0.0,0.0,4.806454181671143,0.3829427659511566,0.0,0.8230428695678711,0.0,0.0,2.0,12.0,3.0,1.0,0.011374999769032,0.2446843683719635,-5.016974925994873
OWUGSHDIBBZUSL-UHFFFAOYSA-N,OWUGSHDIBBZUSL,CCc1ccc(NC(=S)N2CCCC(C(F)(F)F)C2)cc1,geom_drugs,True,batch6,-5.497749328613281,0.2571987509727478,3.492225408554077,4.192190170288086,2.8740394115448,0.986810028553009,1.0,0.8973469734191895,0.523809552192688,0.0,2.2586917877197266,0.0,8.341781722265296e-06,8.25133228302002,0.1312886774539947,0.0098321437835693,0.7687617540359497,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.1600896418094635,-5.497749328613281
OXDJWTXFWKPLMP-UHFFFAOYSA-N,OXDJWTXFWKPLMP,COC(=O)c1c(-c2ccc(Br)cc2)noc1N,geom_drugs,True,batch6,0.5414939522743225,0.3750374019145965,1.7666956186294556,3.092655658721924,2.799684524536133,0.7530035972595215,1.0,0.86733478307724,0.8823529481887817,0.0,2.3844010829925537,0.0,0.0136888278648257,1.0539196729660034,0.797898530960083,0.0432931818068027,1.0,0.0,0.0,4.0,14.0,5.0,3.0,0.3058333396911621,1.0,0.5414939522743225
OXHUKLPNXVCKLP-UHFFFAOYSA-N,OXHUKLPNXVCKLP,Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1C,geom_drugs,True,batch6,-7.748749732971191,0.2953209578990936,0.2461356818675995,1.6927703619003296,3.3208844661712646,0.8584659695625305,1.0,1.0,0.8500000238418579,0.0,2.356482744216919,0.0,0.0,1.8964840173721311,0.2340892255306244,0.0,0.8000691533088684,0.0,0.0,3.0,20.0,3.0,1.0,0.0425000004470348,0.1396696269512176,-7.748749732971191
OXLURTNYIGOKJX-UHFFFAOYSA-N,OXLURTNYIGOKJX,Cc1ccnc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1,geom_drugs,True,batch6,-6.010842323303223,0.2559414505958557,3.351175308227539,4.731748104095459,2.3246943950653076,0.9373763203620912,1.0,1.0,0.6499999761581421,1.0,1.978804349899292,0.0,0.0,4.2764668464660645,0.2884477972984314,0.0,0.7378789782524109,0.0,0.0,9.0,26.0,2.0,0.0,0.0,0.1818376332521438,-6.010842323303223
OXQILAFKFZCMOR-UHFFFAOYSA-N,OXQILAFKFZCMOR,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(C)cc1,geom_drugs,True,batch6,-5.2505412101745605,0.2123814523220062,4.249152660369873,4.666601657867432,1.5593485832214355,0.9173333048820496,0.7976417541503906,0.7976417541503906,0.4000000059604645,1.0,1.9746259450912476,0.0,0.003627022029832,5.879734039306641,0.2489386945962906,0.0436761751770973,0.764775276184082,0.0,0.0,6.0,16.0,0.0,1.0,0.0,0.1329705119132995,-5.2505412101745605
OXQMYTLVQRRPJB-UHFFFAOYSA-N,OXQMYTLVQRRPJB,Oc1ccc(NC(=S)Nc2ccc(O)cc2)cc1,geom_drugs,True,batch6,-5.4990715980529785,0.297608882188797,0.3895269930362701,1.5561848878860474,3.2197444438934326,0.8063942790031433,1.0,1.0,1.0,3.0,1.9198402166366575,0.0,0.0,2.6347267627716064,0.7434331178665161,0.0,1.0,2.0,1.3225021362304688,16.0,21.0,4.0,4.0,0.075333334505558,0.4823170602321625,-5.4990715980529785
OXQURDRTSMICOG-UHFFFAOYSA-N,OXQURDRTSMICOG,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1,geom_drugs,True,batch6,-5.618096351623535,0.2881709039211273,3.542189359664917,4.463423252105713,2.698479413986206,0.8730036020278931,1.0,0.8454599976539612,0.6499999761581421,0.0,2.2465734481811523,0.0,0.0,4.620185852050781,0.2835023999214172,0.0,0.820117712020874,0.0,0.0,3.0,16.0,4.0,2.0,0.0,0.1317284852266311,-5.618096351623535
OXVLRBMWVANPKJ-UHFFFAOYSA-N,OXVLRBMWVANPKJ,Cc1cc(NC(=O)C(C)Oc2ccccc2)no1,geom_drugs,True,batch6,-4.377150535583496,0.2590489387512207,3.513814687728882,4.227062702178955,1.721805214881897,0.8041290044784546,0.7592782974243164,0.4985260963439941,0.5,1.0,2.0206899642944336,0.0,0.0,4.576531410217285,0.2295120060443878,0.0,0.4030426144599914,0.0,0.0,2.0,10.0,4.0,2.0,0.0581333339214324,0.1609470397233963,-4.377150535583496
OYHIMEKCPNTFLJ-UHFFFAOYSA-N,OYHIMEKCPNTFLJ,O=P1(Nc2cccnc2)COc2ccccc2OC1,geom_drugs,True,batch6,-6.027685165405273,0.2979671359062195,3.156059741973877,3.247235059738159,1.2251745462417605,0.8360716700553894,1.0,0.7976417541503906,0.6842105388641357,1.0,1.915521502494812,0.0,0.0,4.4177021980285645,0.3006325960159302,0.0,0.9363029599189758,0.0,0.0,5.0,16.0,4.0,3.0,0.006000000052154,0.2330353856086731,-6.027685165405273
OYQWINPVVGJJCY-UHFFFAOYSA-N,OYQWINPVVGJJCY,CCOC(=O)C1=C(c2cccc(F)c2)NC(=S)NC1C,geom_drugs,True,batch6,-5.029236316680908,0.1879992187023162,4.740877151489258,3.7469770908355713,0.8447756171226501,0.908186376094818,0.6707769632339478,0.6707769632339478,0.4000000059604645,1.0,2.0070226192474365,0.0,0.0134953763335943,5.327685832977295,0.624674379825592,0.0418507121503353,0.321372389793396,0.0,0.0,4.0,12.0,0.0,1.0,0.0,0.1510141044855117,-5.029236316680908
OZAPGSHYLRMKFD-UHFFFAOYSA-N,OZAPGSHYLRMKFD,Cc1ccc(S(=O)(=O)n2nc(C)cc2N)cc1,geom_drugs,True,batch6,-4.628232955932617,0.3277183473110199,3.367636442184448,4.102887153625488,1.6773983240127563,0.7740788459777832,0.9029000997543336,0.6979365348815918,0.5882353186607361,0.0,2.343629837036133,0.0,0.0,5.204880714416504,0.1753557920455932,0.0,0.8717169165611267,0.0,0.0,6.0,13.0,2.0,0.0,0.119866669178009,0.1228892505168914,-4.628232955932617
OZEHGTJVTJEUSN-UHFFFAOYSA-N,OZEHGTJVTJEUSN,Cc1ccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)cc1,geom_drugs,True,batch6,-5.528633117675781,0.2310087531805038,3.5021979808807373,4.512702465057373,2.096580982208252,1.0878852605819702,1.0,0.86733478307724,0.5833333134651184,2.0,2.087739944458008,0.0,0.0,3.725722551345825,0.2404009699821472,0.0,0.8190789818763733,0.0,0.0,4.0,15.0,4.0,0.0,0.0,0.1994447261095047,-5.528633117675781
OZXMJWOLOGXWAG-UHFFFAOYSA-N,OZXMJWOLOGXWAG,Cc1ccc(C(=O)NCCSC(C)(C)C)cc1,geom_drugs,True,batch6,-4.610367774963379,0.2767836153507232,0.6938055157661438,2.1710329055786133,3.224687099456787,0.9007885456085204,1.0,0.9970521926879884,0.7647058963775635,0.0,2.3579516410827637,0.0,0.0,2.7985215187072754,0.0,0.0,0.6028940677642822,0.0,0.0,8.0,20.0,2.0,1.0,0.0,0.1423451453447342,-4.610367774963379
OZYKECDIWRBBAF-UHFFFAOYSA-N,OZYKECDIWRBBAF,CC(=O)Nc1ccccc1C(=O)N1CC2(C)CC1CC(C)(C)C2,geom_drugs,True,batch6,-5.034421920776367,0.2506579458713531,3.5433974266052246,3.2108068466186523,1.7080049514770508,1.1072114706039429,1.0,1.0,0.6086956262588501,0.0,2.292607069015503,0.0,0.0,3.2666420936584473,0.5882201790809631,0.0,0.5954764485359192,0.0,0.0,16.0,31.0,2.0,2.0,0.0,0.3014295697212219,-5.034421920776367
PAAJTXSXVPEGFW-UHFFFAOYSA-O,PAAJTXSXVPEGFW,C[NH+]1C2C=C(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC1CC2,geom_drugs,True,batch6,-2.471590280532837,0.2941468954086303,4.813963890075684,5.40753698348999,1.6410703659057615,1.163154125213623,1.0,0.927359104156494,0.4000000059604645,0.0,2.2982797622680664,0.0,0.0977177619934082,1.961506485939026,0.8637400269508362,0.1433873623609542,1.0,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1969847232103347,-2.471590280532837
PACSGUZEUIBJGV-UHFFFAOYSA-N,PACSGUZEUIBJGV,CC1CCC(NC(=O)c2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch6,-5.655608177185059,0.2794371843338012,3.3931188583374023,4.0156965255737305,2.0807881355285645,0.8784803152084351,0.9749765992164612,0.7198113203048706,0.6315789222717285,0.0,2.1240146160125732,0.0,0.0,4.416601181030273,0.2861870527267456,0.0,0.6747226119041443,0.0,0.0,3.0,13.0,4.0,3.0,0.0,0.1582599729299545,-5.655608177185059
PAFKTGFSEFKSQG-BLYLLKCRSA-N,PAFKTGFSEFKSQG,C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12,geom_drugs,True,batch6,-6.07896614074707,0.2400004714727401,4.215518474578857,4.925466537475586,1.8919028043746948,1.3631541728973389,1.0,1.0,0.517241358757019,1.0,2.0092029571533203,0.0,0.0,4.26452112197876,0.1892174184322357,0.0,0.257594883441925,0.0,0.0,10.0,32.0,1.0,1.0,0.0,0.1255574822425842,-6.07896614074707
PAJIAAWOFBIJMM-UHFFFAOYSA-N,PAJIAAWOFBIJMM,CC(Oc1ccc(F)cc1)C(O)CCN(C)C,geom_drugs,True,batch6,-5.880128383636475,0.2890238165855407,0.7195236682891846,1.9193521738052368,3.370285749435425,0.843870997428894,1.0,1.0,0.8235294222831726,2.0,1.8950231075286863,0.0,0.0126297799870371,5.798523902893066,0.0,0.1366313248872757,1.0,0.0,0.0,4.0,25.0,2.0,2.0,0.0,0.2179247736930847,-5.880128383636475
PAUQPPXARMMVRP-UHFFFAOYSA-N,PAUQPPXARMMVRP,COc1ccccc1N=Nc1ccc(N)c(C)c1,geom_drugs,True,batch6,-5.190910816192627,0.3142040967941284,2.611265182495117,3.6141724586486816,2.196039915084839,0.8193261623382568,0.98212867975235,0.7457547783851624,0.6111111044883728,0.0,2.1285572052001953,0.0,0.0,3.2710154056549072,0.4872656166553497,0.0,0.7230744957923889,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.1202196180820465,-5.190910816192627
PAXCFSINZJTOGH-UHFFFAOYSA-N,PAXCFSINZJTOGH,CCOC(=O)NCc1ccc2[nH]c(C)cc2c1,geom_drugs,True,batch6,-5.844450950622559,0.3462920188903808,0.3699678778648376,1.7605148553848269,3.2248098850250244,0.787412166595459,1.0,0.8932783007621765,0.8235294222831726,1.0,2.0202932357788086,0.0,0.0325740687549114,2.0900719165802,0.7400911450386047,0.0443229041993618,0.7493847012519836,1.0,0.3534740209579468,6.0,16.0,4.0,3.0,0.0,0.1380206197500229,-5.844450950622559
PBYWZNYOJACPOH-UHFFFAOYSA-N,PBYWZNYOJACPOH,CC(NC(=O)Cc1ccsc1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-5.593683242797852,0.269161581993103,2.106518030166626,3.354233741760254,2.930622100830078,0.9248745441436768,1.0,0.9970521926879884,0.6842105388641357,0.0,2.351536273956299,0.0,0.0,2.4910354614257812,0.0,0.0,0.5513731241226196,0.0,0.0,2.0,20.0,2.0,0.0,0.0,0.1494657099246978,-5.593683242797852
PCBJMCWBPSKLNV-WYRQLCSISA-N,PCBJMCWBPSKLNV,Cn1cc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)c2ccccc21,geom_drugs,True,batch6,-6.0961151123046875,0.3063967227935791,3.0705955028533936,3.208311080932617,1.4453009366989136,1.3646738529205322,1.0,1.0,0.6333333253860474,0.0,2.1760811805725098,0.0,0.1253250688314438,2.755274772644043,0.7331128120422363,0.1316775381565094,1.0,0.0,0.0,9.0,29.0,3.0,2.0,0.0,0.1350600123405456,-6.0961151123046875
PCDMFNWEPGHMFY-UHFFFAOYSA-N,PCDMFNWEPGHMFY,O=C(CCn1c(=S)oc2ccccc21)Nc1ccccc1Br,geom_drugs,True,batch6,-5.7387847900390625,0.2556493282318115,2.9439237117767334,3.8763504028320312,1.7814091444015503,1.0006308555603027,1.0,1.0,0.5909090638160706,0.0,2.402047872543335,0.0,0.0,6.315298557281494,0.2254395633935928,0.0,0.7573554515838623,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.1446259021759033,-5.7387847900390625
PCDQCWAMOSJAHJ-UHFFFAOYSA-N,PCDQCWAMOSJAHJ,CSc1ccc(Cl)c(C(=O)Nc2ccc(C)cn2)c1,geom_drugs,True,batch6,-5.764078617095947,0.279886782169342,0.691900908946991,1.9606783390045168,3.2021872997283936,0.8924731016159058,1.0,1.0,0.8421052694320679,0.0,2.253138303756714,0.0,0.0,2.0308804512023926,0.100450299680233,0.0,0.5819061398506165,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.2539169192314148,-5.764078617095947
PCNDUDUKIMWJDA-UHFFFAOYSA-N,PCNDUDUKIMWJDA,Cc1ccc(C(=O)NNC(=O)C2CC2)cc1Br,geom_drugs,True,batch6,-5.049342632293701,0.3119765818119049,3.8484890460968018,4.005044937133789,1.1919806003570557,0.8115842342376709,0.992080807685852,0.8487329483032227,0.6470588445663452,1.0,2.084426164627075,0.0,0.0,4.313127040863037,0.3856706321239471,0.0,0.7793070077896118,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1741733849048614,-5.049342632293701
PCPQLMSPFDUHGV-UHFFFAOYSA-N,PCPQLMSPFDUHGV,CC(C)N1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C,geom_drugs,True,batch6,-4.842947006225586,0.2414202690124511,4.23654842376709,4.722702980041504,1.4930301904678345,1.0407168865203855,0.9806836247444152,0.7814270853996277,0.5714285969734192,1.0,1.942704439163208,0.0,0.0079542258754372,5.239205837249756,0.2521602809429168,0.04499002546072,0.602179229259491,0.0,0.0,2.0,13.0,3.0,1.0,0.0,0.1555117070674896,-4.842947006225586
PCWHFXMSJOSOGB-UHFFFAOYSA-N,PCWHFXMSJOSOGB,Cc1cc(NC(=O)Nc2ccccc2F)ccc1Br,geom_drugs,True,batch6,-5.345034599304199,0.291323572397232,3.1021246910095215,4.033483505249023,2.474696159362793,0.8591541051864624,1.0,0.8746764659881592,0.6315789222717285,1.0,1.9794807434082031,0.0,0.01413319632411,4.474881649017334,0.2241708487272262,0.0424363128840923,0.4927060902118683,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1753328740596771,-5.345034599304199
PDBFTFQYGKWVRB-UHFFFAOYSA-N,PDBFTFQYGKWVRB,O=C(CSc1ccccc1)NCCc1ccccc1,geom_drugs,True,batch6,-5.703166484832764,0.2713993191719055,2.2157230377197266,3.660318374633789,2.3025963306427,0.9171326160430908,1.0,0.949233889579773,0.6315789222717285,0.0,2.131746530532837,0.0,0.0,2.9975593090057373,0.5654341578483582,0.0,0.9557086825370787,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.3032572567462921,-5.703166484832764
PDDSWKQHNZUESJ-UHFFFAOYSA-N,PDDSWKQHNZUESJ,O=C(CCNc1ccc(F)c(Cl)c1)c1ccco1,geom_drugs,True,batch6,-5.686659812927246,0.3308236598968506,2.1424267292022705,3.2407705783843994,2.0371649265289307,0.8019211292266846,1.0,1.0,0.7777777910232544,0.0,2.200417995452881,0.0,0.0,1.386244773864746,0.6112834811210632,0.0,1.0,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.1637133210897445,-5.686659812927246
PDPJYNHHYJDVRH-UHFFFAOYSA-N,PDPJYNHHYJDVRH,C=CCC(NCc1ccccc1)c1ccc(Cl)cc1,geom_drugs,True,batch6,-6.044429779052734,0.2883456349372864,1.6103875637054443,2.968217372894287,2.939635992050171,0.9385806322097778,1.0,1.0,0.7894737124443054,0.0,2.327259063720703,0.0,0.0504222251474857,3.886300563812256,0.0,0.1134464964270591,1.0,0.0,0.0,8.0,29.0,1.0,1.0,0.0,0.8698200583457947,-6.044429779052734
PDTBHOPGDSOFNR-UHFFFAOYSA-O,PDTBHOPGDSOFNR,c1ccc2c([NH2+]c3ccc4c(c3)OCCO4)c3c(nc2c1)CCC3,geom_drugs,True,batch6,-6.498597145080566,0.2429703027009964,3.890639781951904,4.18795919418335,1.4011083841323853,1.0359857082366943,1.0,0.8973469734191895,0.5,1.0,1.7634962797164917,0.0,9.451913501834496e-05,8.41629695892334,0.299838662147522,0.1701419949531555,0.1866769790649414,0.0,0.0,10.0,18.0,3.0,3.0,0.0,0.135720744729042,-6.498597145080566
PDZFVTGOYBXVAX-KZUDCZAMSA-N,PDZFVTGOYBXVAX,CCC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1C,geom_drugs,True,batch6,-4.07854700088501,0.2674395740032196,3.2802741527557373,3.8655245304107666,1.93626868724823,0.9732186198234558,1.0,0.7716982960700989,0.5789473652839661,0.0,2.1937220096588135,0.0,0.0186400674283504,4.120109558105469,0.2541309893131256,0.0460676550865173,0.6975239515304565,0.0,0.0,3.0,15.0,3.0,0.0,0.0,0.137011170387268,-4.07854700088501
PEAAPRIGRRTTFR-UHFFFAOYSA-N,PEAAPRIGRRTTFR,CCOc1ccccc1C(=O)NN1CCOCC1,geom_drugs,True,batch6,-4.096537113189697,0.3051494061946869,2.016908645629883,3.5107529163360596,2.3176140785217285,0.8407741785049438,1.0,0.8235852122306824,0.7222222089767456,0.0,2.450150966644287,0.0,0.0,3.5583856105804443,0.0,0.0,0.4154438972473144,0.0,0.0,4.0,17.0,5.0,2.0,0.0,0.1513095796108245,-4.096537113189697
PEFAWGUYHGUYEN-UHFFFAOYSA-N,PEFAWGUYHGUYEN,O=C(Cn1c2[n+](c3ccccc31)CC(O)CS2)c1ccccc1,geom_drugs,True,batch6,-5.193882465362549,0.2764914929866791,4.014027118682861,3.35663104057312,1.9914871454238892,1.025777816772461,1.0,0.8454599976539612,0.52173912525177,0.0,2.254348039627075,0.0,0.0509591810405254,4.1915178298950195,0.6446330547332764,0.0651571378111839,0.956321120262146,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.1489526778459549,-5.193882465362549
PEFNMKYDZNYGDS-CSKARUKUSA-N,PEFNMKYDZNYGDS,C/C(=C\C(=O)Nc1cc(C)on1)c1ccccc1,geom_drugs,True,batch6,-4.841021537780762,0.3237172663211822,2.788527011871338,3.8161680698394775,1.939700722694397,0.8119283318519592,1.0,0.8454599976539612,0.7222222089767456,0.0,2.394580125808716,0.0,0.0,3.6206259727478023,0.306954026222229,0.0,1.0,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.175026997923851,-4.841021537780762
PEGYXNAWMNJLTK-UHFFFAOYSA-N,PEGYXNAWMNJLTK,COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1C,geom_drugs,True,batch6,-5.31357479095459,0.2535268664360046,3.309175968170166,4.528567314147949,2.278888463973999,0.9481577277183532,1.0,0.94516521692276,0.6499999761581421,1.0,2.048095464706421,0.0,0.0,4.229527950286865,0.0,0.0,0.7368078827857971,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.160851776599884,-5.31357479095459
PEQIKECHNQQLCA-UHFFFAOYSA-O,PEQIKECHNQQLCA,OC1(c2ccc3ccccc3c2)CC[NH+](Cc2ccccc2)C1,geom_drugs,True,batch6,-7.098489284515381,0.2451946139335632,3.0801451206207275,4.131392955780029,2.6920242309570312,1.0624516010284424,1.0,1.0,0.6086956262588501,1.0,1.7464008331298828,0.0,0.0077079003676772,6.25042724609375,0.238814115524292,0.1578537970781326,0.0924072787165641,0.0,0.0,4.0,24.0,1.0,1.0,0.0,0.1910293251276016,-7.098489284515381
PEQPGPBZDAYBSK-UHFFFAOYSA-N,PEQPGPBZDAYBSK,O=[N+]1C=C(c2cc3ccccc3o2)N([O-])C2CCCCC21,geom_drugs,True,batch6,-6.676426410675049,0.2587675750255584,3.865794897079468,3.842728614807129,1.1763266324996948,0.9132903218269348,0.9847391843795776,0.86733478307724,0.5714285969734192,1.0,1.7756012678146362,0.0,0.0,5.234267711639404,0.3122312724590301,0.0,0.6036373376846313,0.0,0.0,7.0,15.0,2.0,1.0,0.0,0.1581499427556991,-6.676426410675049
PFCQXZJJUWAWIM-UHFFFAOYSA-N,PFCQXZJJUWAWIM,Cc1ccc2nc(-c3ccncc3)c(NC3CCCCC3)n2c1,geom_drugs,True,batch6,-4.9559102058410645,0.2420094013214111,3.744231700897217,4.660691738128662,1.9444220066070557,1.054996371269226,1.0,0.8454599976539612,0.52173912525177,1.0,2.0583701133728027,0.0,0.0,5.424259662628174,0.0,0.0,1.0,0.0,0.0,5.0,16.0,3.0,0.0,0.0,0.1729239821434021,-4.9559102058410645
PFDQDILQTZSBPI-UHFFFAOYSA-N,PFDQDILQTZSBPI,Cc1ccccc1NC(=O)c1ccc2c(c1)OCCO2,geom_drugs,True,batch6,-5.91195821762085,0.2785306572914123,3.438010931015014,4.213405609130859,1.520604968070984,0.8722293972969055,1.0,0.8454599976539612,0.6499999761581421,1.0,2.083911895751953,0.0,0.0,4.592242240905762,0.3176865875720978,0.0,0.8566209673881531,0.0,0.0,5.0,16.0,4.0,3.0,0.0,0.136822760105133,-5.91195821762085
PFMORKHDASIUPZ-UHFFFAOYSA-N,PFMORKHDASIUPZ,Cc1cccc(S(=O)(=O)NCC2CCCO2)c1,geom_drugs,True,batch6,-5.126362323760986,0.3164081871509552,0.1660059243440628,1.8795989751815796,3.3241331577301025,0.8227383494377136,1.0,0.9192217588424684,0.8823529481887817,0.0,2.2533609867095947,0.0,0.0,1.2921568155288696,0.6880673766136169,0.0,1.0,0.0,0.0,2.0,17.0,4.0,1.0,0.0,0.356570154428482,-5.126362323760986
PFOAIMHDKWUDIQ-ROUUACIJSA-O,PFOAIMHDKWUDIQ,C=CC[C@H]1CC(Cc2ccccc2)=C[C@H](CC=C)[NH2+]1,geom_drugs,True,batch6,-3.5631322860717773,0.296019583940506,3.009315252304077,3.4512901306152344,1.4648067951202393,0.976344108581543,1.0,1.0,0.6842105388641357,1.0,2.0202248096466064,0.0,0.1053937748074531,4.147836208343506,0.6307200789451599,0.1319340169429779,1.0,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.1260493993759155,-3.5631322860717773
PFOAIMHDKWUDIQ-UHFFFAOYSA-O,PFOAIMHDKWUDIQ,C=CCC1C=C(Cc2ccccc2)CC(CC=C)[NH2+]1,geom_drugs,True,batch6,-3.098501205444336,0.2878647446632385,3.698781490325928,3.638427972793579,0.8771811723709106,0.9756272435188292,1.0,1.0,0.6315789222717285,0.0,2.2730116844177246,0.0,0.0648196265101432,4.987014293670654,0.5789111852645874,0.1440216153860092,1.0,0.0,0.0,7.0,22.0,0.0,1.0,0.0,0.1124931722879409,-3.098501205444336
PFTUDPMBUUOMGI-UHFFFAOYSA-N,PFTUDPMBUUOMGI,CCCC(=O)NC(C)c1nc2ccccc2[nH]1,geom_drugs,True,batch6,-5.361853122711182,0.3217201828956604,1.6406422853469849,3.063509464263916,2.557966709136963,0.8006881475448608,1.0,1.0,0.8235294222831726,1.0,1.8719884157180784,0.0,0.0,1.8648868799209597,0.3165126144886017,0.0,0.6723259687423706,0.0,0.0,8.0,21.0,4.0,2.0,0.0,0.1604225039482116,-5.361853122711182
PFTVWYPBAGVJLZ-UHFFFAOYSA-N,PFTVWYPBAGVJLZ,CSc1ccccc1NC(=O)c1noc2c1CCC2,geom_drugs,True,batch6,-5.249000549316406,0.2947412431240082,2.4104533195495605,3.382028579711914,2.0650932788848877,0.8595842123031616,1.0,0.94516521692276,0.7368420958518982,0.0,2.3805510997772217,0.0,0.0,3.185281991958618,0.0,0.0,0.7425958514213562,0.0,0.0,7.0,17.0,4.0,2.0,0.0,0.1341701000928878,-5.249000549316406
PFZDNVITBTUXLN-UHFFFAOYSA-O,PFZDNVITBTUXLN,CCC[NH+](CC1CC1)CC(O)c1ccccc1,geom_drugs,True,batch6,-5.456452369689941,0.2918640971183777,2.352825164794922,3.6922175884246826,2.603703260421753,0.8963440656661987,1.0,1.0,0.7058823704719543,0.0,2.3111000061035156,0.0,0.0298964194953441,4.858105182647705,0.0,0.1188918128609657,0.8425279855728149,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.195093497633934,-5.456452369689941
PGEAWYODMNZPGJ-NTEUORMPSA-N,PGEAWYODMNZPGJ,CCOC(=O)c1c(C)c2c(n1C)CCC/C2=N\O,geom_drugs,True,batch6,-5.069046974182129,0.3477070033550262,0.906022310256958,2.473817825317383,2.905013084411621,0.8424946069717407,1.0,1.0,0.9444444179534912,0.0,2.151623487472534,0.0,0.0968160182237625,3.7080228328704834,0.3116851449012756,0.1032686904072761,1.0,0.0,0.0,11.0,27.0,4.0,3.0,0.0509333349764347,0.1679877340793609,-5.069046974182129
PGGCCFBTIHMECP-UHFFFAOYSA-N,PGGCCFBTIHMECP,O=C(NCc1cccs1)c1cc(C2CC2)on1,geom_drugs,True,batch6,-5.142541408538818,0.3523102402687073,1.4139080047607422,1.1913337707519531,2.718719482421875,0.773677408695221,1.0,0.8195165395736694,0.8235294222831726,0.0,2.4878108501434326,0.0,0.0,2.174569606781006,0.1399695575237274,0.0,0.8867661356925964,0.0,0.0,8.0,15.0,4.0,2.0,0.0,0.175818845629692,-5.142541408538818
PGRSYKXFGTXMAC-UHFFFAOYSA-N,PGRSYKXFGTXMAC,O=C(NNC(=O)c1cccs1)c1cccnc1,geom_drugs,True,batch6,-5.467134475708008,0.3813983201980591,1.5147649049758911,2.7595930099487305,2.568788528442383,0.7374910116195679,1.0,0.6679243445396423,0.7647058963775635,0.0,2.3856234550476074,0.0,0.0,2.0478944778442383,0.0791111886501312,0.0,0.8216983079910278,0.0,0.0,1.0,11.0,4.0,0.0,0.147866666316986,0.1612801253795623,-5.467134475708008
PGUQRNFLVCBQRG-UHFFFAOYSA-N,PGUQRNFLVCBQRG,CCn1nccc1C(=O)Nc1ccccc1OC,geom_drugs,True,batch6,-5.321653842926025,0.314435750246048,2.8480300903320312,3.9048311710357666,2.903864622116089,0.8108960390090942,1.0,0.8454599976539612,0.6666666865348816,1.0,1.9236886501312256,0.0,0.0,4.126465320587158,0.301335722208023,0.0,0.2502493858337402,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1895304471254348,-5.321653842926025
PHGLYPVHENUFBX-GZTJUZNOSA-N,PHGLYPVHENUFBX,C/C(=N\NC(=O)c1ccccc1)c1ccccc1Br,geom_drugs,True,batch6,-5.4400835037231445,0.2828277349472046,1.723752498626709,2.9607601165771484,2.1909196376800537,0.885161280632019,1.0,1.0,0.7894737124443054,0.0,2.438863515853882,0.0,0.0,3.8951051235198975,0.4170490801334381,0.0,0.4309796690940857,0.0,0.0,5.0,20.0,3.0,0.0,0.0,0.1428592503070831,-5.4400835037231445
PHIZIOAHWVNVBB-UHFFFAOYSA-N,PHIZIOAHWVNVBB,CCCCC(=O)NC(N1CCCCC1)C(Cl)(Cl)Cl,geom_drugs,True,batch6,-4.6002373695373535,0.2567799389362335,3.090901136398315,4.020410537719727,2.212608814239502,0.9902508854866028,1.0,1.0,0.7222222089767456,0.0,2.212674856185913,0.0,0.0,4.635563373565674,0.1889402568340301,0.0,0.921876847743988,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.2607237696647644,-4.6002373695373535
PHLLNPFXPWAUAC-UHFFFAOYSA-N,PHLLNPFXPWAUAC,N#CC1=C(N)Oc2cc(N)ccc2C1c1ccsc1,geom_drugs,True,batch6,-5.505486488342285,0.2888423204421997,3.700531244277954,2.9802255630493164,2.150233030319214,0.8254910111427307,0.9369208812713624,0.7676295638084412,0.5789473652839661,1.0,1.886563181877136,0.0,0.0,3.5852010250091553,0.7217616438865662,0.0,0.7306615710258484,0.0,0.0,4.0,13.0,2.0,3.0,0.2088333368301391,0.148244172334671,-5.505486488342285
PIBFZQDDONCYMA-UHFFFAOYSA-N,PIBFZQDDONCYMA,Cc1nc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cc(F)ccc2F)cs1,geom_drugs,True,batch6,-5.120463848114014,0.2400415986776352,4.978906631469727,4.8215012550354,1.003117322921753,1.217663049697876,1.0,0.9670400023460388,0.4137931168079376,1.0,1.9774435758590696,0.0,0.0,4.914707660675049,0.6776653528213501,0.0,1.0,0.0,0.0,7.0,17.0,1.0,2.0,0.0,0.1507131457328796,-5.120463848114014
PIDUNTNZZJUVNJ-AATRIKPKSA-N,PIDUNTNZZJUVNJ,O=C(O)/C=C/C(=O)Nc1ccccc1SC(F)(F)F,geom_drugs,True,batch6,-3.1850318908691406,0.2114664763212204,5.26005744934082,6.2536749839782715,2.6308884620666504,0.794465959072113,0.540603518486023,0.3469339311122894,0.3684210479259491,1.0,1.848361849784851,0.0,1.3584468433691654e-05,8.286261558532715,0.0,0.0174935664981603,0.2559852004051208,0.0,0.0,0.0,6.0,3.0,2.0,0.0799999982118606,0.1305210292339325,-3.1850318908691406
PIGROBVLQVBAJG-UHFFFAOYSA-N,PIGROBVLQVBAJG,Cc1cccc(N2CCN(S(C)(=O)=O)CC2)c1C,geom_drugs,True,batch6,-6.534043312072754,0.2794767320156097,2.045733690261841,1.4892792701721191,2.322704553604126,0.8935340642929077,1.0,1.0,0.7777777910232544,0.0,2.248177289962769,0.0,0.0,5.039121627807617,0.6927094459533691,0.0,0.3512333929538727,0.0,0.0,11.0,29.0,2.0,1.0,0.0,0.1396130174398422,-6.534043312072754
PJBGIJBEORLMLJ-UHFFFAOYSA-N,PJBGIJBEORLMLJ,O=C(CCn1ccc2ccccc21)NC1CCCc2ccccc21,geom_drugs,True,batch6,-6.386353015899658,0.2408267855644226,4.0799241065979,2.62600040435791,-0.0452640503644943,1.0969749689102173,1.0,1.0,0.5,1.0,1.9701629877090456,0.0,0.0,4.633968830108643,0.4587741494178772,0.0,0.7827279567718506,0.0,0.0,12.0,20.0,1.0,2.0,0.0,0.1931495368480682,-6.386353015899658
PJKHNWNFBXWBEU-UHFFFAOYSA-N,PJKHNWNFBXWBEU,c1ccc(CC2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1,geom_drugs,True,batch6,-6.893675327301025,0.2500344216823578,2.1973984241485596,3.49324631690979,2.4811456203460693,1.124788522720337,1.0,1.0,0.6399999856948853,1.0,1.964717388153076,0.0,0.0213216841220855,5.4789557456970215,0.0,0.1562225222587585,0.1357486546039581,0.0,0.0,7.0,27.0,2.0,0.0,0.0,0.1772115230560302,-6.893675327301025
PJOMBGVJOKGTBT-UHFFFAOYSA-N,PJOMBGVJOKGTBT,COc1ccc(N=Nc2cc(C)ccc2O)cc1,geom_drugs,True,batch6,-5.957160472869873,0.3158425986766815,0.7933639287948608,2.0892062187194824,3.1679558753967285,0.8088889122009277,1.0,0.86733478307724,0.7777777910232544,1.0,1.807142972946167,0.0,0.0,5.203340530395508,0.0867387875914573,0.0,0.3249505758285522,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.1800524741411209,-5.957160472869873
PKALTRHMOXCGJP-UHFFFAOYSA-N,PKALTRHMOXCGJP,O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch6,-6.596916675567627,0.2840726971626282,3.1534810066223145,3.851578712463379,2.002751350402832,0.8697060942649841,1.0,0.9711086750030518,0.6499999761581421,2.0,1.9403148889541624,0.0,0.0318959802389144,4.332479953765869,0.3235300779342651,0.0439524166285991,0.6281170845031738,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.238890454173088,-6.596916675567627
PKBFNXKOJSZQDD-UHFFFAOYSA-N,PKBFNXKOJSZQDD,Cc1ccc(C2=NN3C(C2)c2ccccc2OC32C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch6,-4.796884536743164,0.2504378259181976,4.557372570037842,5.0564446449279785,1.4389461278915403,1.213132619857788,1.0,0.9711086750030518,0.4137931168079376,0.0,2.437077045440674,0.0,0.0008683322230353,6.319972991943359,0.2302397936582565,0.0197968799620866,0.7796184420585632,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.1650127172470092,-4.796884536743164
PKHHJECXXHOADW-SJORKVTESA-N,PKHHJECXXHOADW,COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1,geom_drugs,True,batch6,-5.70486307144165,0.2154333591461181,4.619479656219482,5.063940048217773,1.5490256547927856,1.010838747024536,0.9206330180168152,0.7457547783851624,0.4347825944423675,2.0,1.8818403482437136,0.0,0.0012790398905053,6.584643363952637,0.2437219470739364,0.0448448993265628,1.0,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.1364689618349075,-5.70486307144165
PKIKZLWLWIINTF-NTCAYCPXSA-N,PKIKZLWLWIINTF,CC(C)(C)NC(=O)/C(=C/c1ccco1)c1ccccc1,geom_drugs,True,batch6,-4.335897922515869,0.1918832957744598,4.519398212432861,4.655428409576416,0.7685810923576355,0.943913996219635,0.7497765421867371,0.6938678622245789,0.449999988079071,1.0,2.004042625427246,0.0,0.0,6.1251702308654785,0.2282330691814422,0.0,0.4679000973701477,0.0,0.0,1.0,12.0,1.0,2.0,0.0,0.1335553675889969,-4.335897922515869
PKKWOYJMFQLXOZ-UHFFFAOYSA-N,PKKWOYJMFQLXOZ,O=C(CC(Nc1ccccc1)c1ccccc1)C1CC1,geom_drugs,True,batch6,-4.9424262046813965,0.2542190253734588,3.875545024871826,4.842203140258789,2.0259063243865967,0.9449175596237184,1.0,0.9192217588424684,0.550000011920929,1.0,1.942247748374939,0.0,0.0,4.1363677978515625,0.0,0.0,0.9166519045829772,0.0,0.0,1.0,17.0,1.0,1.0,0.0,0.1563515216112136,-4.9424262046813965
PKWKAMXYVZMMRJ-UHFFFAOYSA-N,PKWKAMXYVZMMRJ,CC1CCCN(CCOc2ccc(Br)cc2)C1,geom_drugs,True,batch6,-5.54091739654541,0.3096521198749542,1.521332025527954,2.8997395038604736,2.910402297973633,0.8878279328346252,1.0,1.0,0.7647058963775635,0.0,2.1823620796203613,0.0,0.0620451979339122,4.878925800323486,0.4386973679065704,0.1255320757627487,0.6803977489471436,0.0,0.0,3.0,23.0,2.0,2.0,0.0,0.1798126846551895,-5.54091739654541
PLEITRINJGLMFU-UHFFFAOYSA-N,PLEITRINJGLMFU,O=C(NC(=O)N1CCCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch6,-5.886124134063721,0.2862427234649658,3.033755302429199,4.2708964347839355,2.5041446685791016,0.9009032249450684,1.0,0.927359104156494,0.6315789222717285,0.0,2.268707513809204,0.0,0.0211114790290594,3.491854190826416,0.0,0.0431317277252674,0.4376533329486847,0.0,0.0,7.0,21.0,4.0,1.0,0.0,0.1501309126615524,-5.886124134063721
PLEUZFWIGZYOAS-UHFFFAOYSA-N,PLEUZFWIGZYOAS,CSc1ncccc1C(=O)NCc1ccc(C)cc1,geom_drugs,True,batch6,-5.83250617980957,0.2774572074413299,0.8998008370399475,2.4422590732574463,2.8750979900360107,0.898924708366394,1.0,1.0,0.9473684430122375,0.0,2.2763664722442627,0.0,0.0,2.560920238494873,0.0,0.0,0.7369551658630371,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.2911719083786011,-5.83250617980957
PLJSDHGYLSWSPU-UHFFFAOYSA-O,PLJSDHGYLSWSPU,Cc1ccccc1OCCOCC[NH+]1CCCCCC1,geom_drugs,True,batch6,-3.899273157119751,0.261663943529129,2.336427688598633,3.1881103515625,3.2998907566070557,1.0383942127227783,1.0,1.0,0.6499999761581421,0.0,2.112856388092041,0.0,0.0197112187743186,5.326196193695068,0.0,0.1220599710941314,0.6462045311927795,0.0,0.0,11.0,26.0,2.0,2.0,0.0,0.2243828028440475,-3.899273157119751
PLOUGMVMGJBRBP-UHFFFAOYSA-N,PLOUGMVMGJBRBP,CC(C(=O)c1c[nH]c2ccccc12)N1CCOCC1,geom_drugs,True,batch6,-5.941134452819824,0.2770017385482788,0.3061201572418213,2.040886402130127,3.237353801727295,0.8755555748939514,1.0,1.0,1.0,1.0,1.8715192079544067,0.0,0.0,2.2086682319641113,0.0,0.0,0.7019422054290771,0.0,0.0,9.0,26.0,4.0,2.0,0.0,0.172337919473648,-5.941134452819824
PLSIVQUSANQNEQ-UHFFFAOYSA-N,PLSIVQUSANQNEQ,Cc1ccc(S(=O)(=O)NNc2ccccc2)cc1,geom_drugs,True,batch6,-5.266411304473877,0.3109408318996429,0.5776970386505127,1.991776466369629,3.253056287765503,0.8312544822692871,1.0,0.86733478307724,0.8333333134651184,0.0,2.182084083557129,0.0,0.0,1.3467730283737185,0.6401312947273254,0.0,1.0,0.0,0.0,2.0,15.0,4.0,0.0,0.0,0.1915257275104522,-5.266411304473877
PLSWPJKHMHFEIU-UHFFFAOYSA-O,PLSWPJKHMHFEIU,O=C(c1ccc(F)cc1)N1CC[NH+](C2CCCCC2)CC1,geom_drugs,True,batch6,-6.913971900939941,0.2610156536102295,1.6914080381393433,3.256530284881592,2.4910736083984375,1.010494589805603,1.0,1.0,0.761904776096344,0.0,2.3353025913238525,0.0,0.013969998806715,5.311746120452881,0.1208357214927673,0.0851936936378479,0.2836818695068359,0.0,0.0,6.0,26.0,3.0,2.0,0.0,0.2263624370098114,-6.913971900939941
PLZHFVVHWLRVMM-UHFFFAOYSA-N,PLZHFVVHWLRVMM,Cc1cc(=O)[nH]c2c1c(C)nn2C1CCOC(C)(C)C1,geom_drugs,True,batch6,-5.578794956207275,0.2563219964504242,3.639420509338379,3.987811803817749,1.2893353700637815,0.9357993006706238,1.0,0.927359104156494,0.550000011920929,1.0,1.8953206539154053,0.0,0.0,5.471662521362305,0.6013753414154053,0.0,0.4603123068809509,0.0,0.0,8.0,21.0,3.0,2.0,0.0,0.122653067111969,-5.578794956207275
PMEZNKKHVUVRIR-UHFFFAOYSA-N,PMEZNKKHVUVRIR,c1ccc(N2CCN(CC3CCCCC3)CC2)cc1,geom_drugs,True,batch6,-6.228662967681885,0.3038688004016876,1.5348199605941772,2.92287278175354,2.611111879348755,0.972530484199524,1.0,1.0,0.7894737124443054,0.0,2.216822385787964,0.0,0.099363163113594,2.830495834350586,0.6750892996788025,0.1028133109211921,1.0,0.0,0.0,9.0,31.0,2.0,2.0,0.0,0.1640092134475708,-6.228662967681885
PMFSIRVUTASGSX-UHFFFAOYSA-N,PMFSIRVUTASGSX,O=C(Nc1ccc2c(c1)OCCO2)c1ccncc1,geom_drugs,True,batch6,-5.7160258293151855,0.3170048296451568,3.626047611236572,4.51521110534668,2.573164939880371,0.7972186207771301,0.9709548354148864,0.7716982960700989,0.5789473652839661,1.0,2.0012948513031006,0.0,0.0,5.990818977355957,0.195687934756279,0.0,0.7797361016273499,0.0,0.0,4.0,15.0,3.0,3.0,0.0044999998062849,0.1170014664530754,-5.7160258293151855
PMRUAVIUTNEDEG-RBPAIAKSSA-O,PMRUAVIUTNEDEG,CN(C)c1ccc(/C=C2/C(=N\O)C3CC[NH+]2CC3)cc1,geom_drugs,True,batch6,-5.851131916046143,0.2626693248748779,2.746403932571411,3.954866409301758,2.222622871398926,0.9535770416259766,1.0,1.0,0.6000000238418579,0.0,2.3370296955108643,0.0,0.0005303447833284,7.735326290130615,0.0,0.1814927607774734,0.3270136713981628,0.0,0.0,9.0,20.0,2.0,2.0,0.0,0.1489311307668686,-5.851131916046143
PMUMXJFDGVQJNX-UHFFFAOYSA-O,PMUMXJFDGVQJNX,Cc1ccccc1NC(=O)CN1CC[NH+](C)CC1,geom_drugs,True,batch6,-5.568996429443359,0.2915529012680053,1.39539897441864,1.7971785068511963,3.022463798522949,0.8929892182350159,1.0,1.0,0.8333333134651184,0.0,2.255722761154175,0.0,0.0263691525906324,5.175232887268066,0.1275177597999572,0.1398720741271972,0.7408775091171265,0.0,0.0,9.0,27.0,3.0,2.0,0.0,0.0949169099330902,-5.568996429443359
PMUNGEXRJIGIMI-UHFFFAOYSA-N,PMUNGEXRJIGIMI,O=C(Cc1ccccc1)NCCc1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-5.45836067199707,0.2610529661178589,0.7146746516227722,2.3117542266845703,3.1082942485809326,0.960974931716919,1.0,1.0,0.75,0.0,2.134814739227295,0.0,0.0,3.621676206588745,0.0,0.0,0.4855892658233642,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.1529939025640487,-5.45836067199707
PMZBAXYOCCCLKH-UHFFFAOYSA-N,PMZBAXYOCCCLKH,Cc1ccccc1CSCC(=O)Nc1ccccc1Br,geom_drugs,True,batch6,-5.32072639465332,0.2472127377986908,3.6717331409454346,3.1991114616394043,0.9623762369155884,0.9866666793823242,1.0,1.0,0.550000011920929,1.0,1.928990125656128,0.0,0.0,4.47575569152832,0.4830361306667328,0.0,0.8306350111961365,1.0,0.2769964337348938,9.0,21.0,0.0,1.0,0.0,0.1376510709524154,-5.32072639465332
PNAOMCRVWSJFAJ-UHFFFAOYSA-N,PNAOMCRVWSJFAJ,Nc1cc(C(=O)O)ccc1N1CCCCCC1,geom_drugs,True,batch6,-6.25656270980835,0.3277722895145416,1.9632089138031008,1.449427604675293,2.496984481811523,0.8061648607254028,1.0,1.0,0.8823529481887817,0.0,2.2652852535247803,0.0,0.0,3.1117501258850098,0.3125355839729309,0.0,0.3619200885295868,0.0,0.0,7.0,27.0,2.0,4.0,0.054666668176651,0.1470663696527481,-6.25656270980835
PNIQDALMXTWOSU-UHFFFAOYSA-N,PNIQDALMXTWOSU,CN(C)C(=O)c1ccc2c(c1)C1C3CCC(C3)C1C(c1ccccc1)N2,geom_drugs,True,batch6,-5.023406982421875,0.2397796213626861,4.960318565368652,5.805198669433594,2.2644705772399902,1.198967695236206,0.9588425755500792,0.8714034557342529,0.3846153914928436,0.0,2.143826484680176,0.0,0.0,9.19304370880127,0.0,0.0,0.0976961627602577,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1421204954385757,-5.023406982421875
PNVNVHUZROJLTJ-MRXNPFEDSA-O,PNVNVHUZROJLTJ,COc1ccc([C@@H](C[NH+](C)C)C2(O)CCCCC2)cc1,geom_drugs,True,batch6,-5.595189571380615,0.2421285361051559,3.2332918643951416,4.087065696716309,1.8392319679260256,1.0321720838546753,1.0,1.0,0.6499999761581421,2.0,1.9200109243392944,0.0,0.019949410110712,5.537944793701172,0.2530500590801239,0.1564666628837585,0.9906720519065856,0.0,0.0,5.0,21.0,2.0,3.0,0.0,0.1783521771430969,-5.595189571380615
POBCTGOSZCHTDV-UHFFFAOYSA-N,POBCTGOSZCHTDV,CN(Cc1ccccc1)C(=S)NC(=O)c1cccs1,geom_drugs,True,batch6,-4.325204849243164,0.2755232155323028,1.051496505737305,2.5107805728912354,3.3617537021636963,0.9043727517127992,1.0,1.0,0.7894737124443054,0.0,2.3094658851623535,0.0,0.0,4.523475646972656,0.1866359710693359,0.0,0.8200090527534485,0.0,0.0,8.0,19.0,3.0,1.0,0.0,0.1282098442316055,-4.325204849243164
POGYUPPWUGVVNU-UHFFFAOYSA-N,POGYUPPWUGVVNU,S=C(NN=C(C1CC1)C1CC1)Nc1ccccc1,geom_drugs,True,batch6,-4.623927593231201,0.2862808406352997,3.990358591079712,4.829251289367676,2.6730501651763916,0.8763010501861572,0.9984634518623352,0.8495286703109741,0.5555555820465088,0.0,2.180595874786377,0.0,0.0,3.115171194076538,0.62009596824646,0.0,1.0,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.1328430324792862,-4.623927593231201
POPRZOIJERZUQV-OQLLNIDSSA-N,POPRZOIJERZUQV,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccs1,geom_drugs,True,batch6,-5.021162509918213,0.3078625798225403,2.5558531284332275,3.0221266746520996,1.5847982168197632,0.836243748664856,1.0,0.8454599976539612,0.7222222089767456,0.0,2.348889112472534,0.0,0.0,4.1884074211120605,0.3318197429180145,0.0,0.4870252311229706,0.0,0.0,5.0,16.0,3.0,0.0,0.0,0.1449939906597137,-5.021162509918213
POSWUFVSESLBCI-UHFFFAOYSA-N,POSWUFVSESLBCI,CC(C)CC(C)NCc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch6,-5.399996757507324,0.2880136370658874,1.3311572074890137,2.648028612136841,2.9898645877838135,0.8827239871025085,1.0,1.0,0.8333333134651184,1.0,1.8925167322158811,0.0,0.0314677953720092,2.3380630016326904,0.0,0.0757808536291122,0.5898059010505676,0.0,0.0,5.0,24.0,1.0,1.0,0.0,0.1484862565994262,-5.399996757507324
POTWBOICYBGNOO-UHFFFAOYSA-N,POTWBOICYBGNOO,CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1,geom_drugs,True,batch6,-4.973021984100342,0.3024382591247558,3.102348804473877,3.7028348445892334,1.66278338432312,1.2227957248687744,1.0,1.0,0.5384615659713745,0.0,2.259575366973877,0.0,0.1164492219686508,2.355552673339844,0.7901186943054199,0.1391744464635849,1.0,0.0,0.0,9.0,25.0,4.0,1.0,0.0,0.1352380216121673,-4.973021984100342
PPFRZBAPTOIPKP-UHFFFAOYSA-N,PPFRZBAPTOIPKP,Cc1cccc(CSC2=NCCN2C(=O)c2ccco2)c1,geom_drugs,True,batch6,-5.028616905212402,0.2794634401798248,3.5819644927978516,3.2582428455352783,0.7994844913482666,0.9601433873176576,1.0,0.9970521926879884,0.6190476417541504,0.0,2.2927703857421875,0.0,0.040582675486803,4.995826721191406,0.3134512603282928,0.0908845290541648,1.0,0.0,0.0,8.0,20.0,2.0,1.0,0.0,0.1826627105474472,-5.028616905212402
PPIYTOBGOMPZTJ-UHFFFAOYSA-N,PPIYTOBGOMPZTJ,CC(=O)Nc1c(C)nn(-c2ccc(C)c(C)c2)c1C,geom_drugs,True,batch6,-6.355807781219482,0.2674990594387054,0.3228395581245422,2.0330121517181396,3.2009801864624023,0.8988100290298462,1.0,1.0,0.8947368264198303,1.0,1.892895221710205,0.0,0.0,3.5599818229675293,0.537771999835968,0.0,0.744085431098938,0.0,0.0,7.0,23.0,4.0,1.0,0.0,0.1519492864608764,-6.355807781219482
PPJKVBQGIMJYBO-UHFFFAOYSA-N,PPJKVBQGIMJYBO,CC(NC(=O)c1ccccc1Br)c1ccc2c(c1)CCCC2,geom_drugs,True,batch6,-5.49370002746582,0.2517240345478058,2.934804201126098,4.341894149780273,2.227858066558838,1.0625089406967163,1.0,1.0,0.6818181872367859,0.0,2.2322564125061035,0.0,0.0,2.7094173431396484,0.7620707750320435,0.0,0.7412691712379456,0.0,0.0,8.0,19.0,2.0,1.0,0.0,0.1606023907661438,-5.49370002746582
PPKSDRZDFBMFDH-UHFFFAOYSA-N,PPKSDRZDFBMFDH,CC1=C(C(N)=O)C(c2ccccc2F)NC(=O)N1,geom_drugs,True,batch6,-5.164583683013916,0.2775036096572876,4.6803717613220215,3.7407147884368896,0.6577152013778687,0.766508936882019,0.6967204213142395,0.6967204213142395,0.4444444477558136,1.0,1.9197155237197876,0.0,0.0118132634088397,5.438449382781982,0.8075703382492065,0.0413423366844654,0.6475299596786499,0.0,0.0,7.0,13.0,0.0,3.0,0.0,0.1662441939115524,-5.164583683013916
PPRMVARUQBINJK-UHFFFAOYSA-N,PPRMVARUQBINJK,CCCNC(=O)Cn1c(=O)n(C)c2ccccc21,geom_drugs,True,batch6,-4.925623893737793,0.3151184916496277,3.1209018230438232,4.4952263832092285,2.3327457904815674,0.8338351249694824,1.0,0.8495286703109741,0.7222222089767456,0.0,2.174670696258545,0.0,0.0128479599952697,4.471367359161377,0.2076433449983596,0.0384910553693771,0.8332486152648926,0.0,0.0,6.0,18.0,5.0,1.0,0.0,0.251039981842041,-4.925623893737793
PPTFUQPLPCCALB-UHFFFAOYSA-N,PPTFUQPLPCCALB,Cc1cccc(NC(=O)CN2CCOCC2)c1C,geom_drugs,True,batch6,-5.31664514541626,0.2898288369178772,3.1901040077209473,3.9703354835510254,2.1127138137817383,0.8694766759872437,1.0,0.9232904314994812,0.6111111044883728,0.0,2.4563989639282227,0.0,0.0,4.941656112670898,0.1289756149053573,0.0,0.7970231175422668,0.0,0.0,8.0,19.0,2.0,1.0,0.0,0.1282466202974319,-5.31664514541626
PQBWZRYWPBCCNI-UHFFFAOYSA-N,PQBWZRYWPBCCNI,COc1ccc(CNC(=O)c2ccc(C)o2)cc1,geom_drugs,True,batch6,-5.015018463134766,0.3206834495067596,0.3257640600204468,1.9062259197235107,3.3824357986450195,0.8163440823554993,1.0,0.9929835200309752,0.8333333134651184,0.0,2.3217382431030273,0.0,0.0,2.9217641353607178,0.5999940037727356,0.0,0.7500368356704712,0.0,0.0,8.0,18.0,4.0,3.0,0.0,0.1193936392664909,-5.015018463134766
PQJWDNCGZBQHRJ-UHFFFAOYSA-N,PQJWDNCGZBQHRJ,CC(C)C1NC(C(=O)O)Cc2c1[nH]c1ccccc21,geom_drugs,True,batch6,-6.191608905792236,0.265914648771286,3.679463624954224,2.7766001224517822,1.5143417119979858,0.8699067831039429,0.8810122013092041,0.7935730814933777,0.5263158082962036,1.0,1.9832183122634888,0.0,0.0356390662491321,5.454620838165283,0.5712084770202637,0.1270106434822082,0.2032315135002136,0.0,0.0,4.0,14.0,1.0,3.0,0.0213333331048488,0.1630659699440002,-6.191608905792236
PQRVNBAUMPPTHY-UHFFFAOYSA-N,PQRVNBAUMPPTHY,Cc1ccc(F)cc1NC(=O)c1cccc(N(C)C)c1,geom_drugs,True,batch6,-5.638341426849365,0.2733685076236725,1.0901097059249878,1.2502191066741943,3.156363725662231,0.9108243584632874,1.0,1.0,0.800000011920929,0.0,2.262305974960327,0.0,0.0,1.2703520059585571,0.6861139535903931,0.0,0.7602978944778442,0.0,0.0,4.0,22.0,2.0,2.0,0.0,0.2025186568498611,-5.638341426849365
PQVCXEXYFGTUCC-UHFFFAOYSA-N,PQVCXEXYFGTUCC,O=C1CC(SCCO)C(=O)N1c1ccccc1,geom_drugs,True,batch6,-7.620360374450684,0.3348262310028076,0.4633879959583282,1.8702919483184817,3.250434637069702,0.7832545042037964,1.0,1.0,0.8823529481887817,1.0,1.7264100313186646,0.0,0.0,2.195378303527832,0.0,0.0,0.7834786772727966,0.0,0.0,3.0,19.0,3.0,0.0,0.0,0.1990239173173904,-7.620360374450684
PRFUNNHVZVUDIV-AATRIKPKSA-N,PRFUNNHVZVUDIV,Cc1ccc(/C=C/C(=O)Nc2ncc(C)s2)o1,geom_drugs,True,batch6,-4.7372870445251465,0.305448830127716,4.225685119628906,3.3236286640167236,0.3980847895145416,0.7739928364753723,0.8535504341125488,0.7716982960700989,0.529411792755127,1.0,1.9680083990097048,0.0,0.0,4.7741241455078125,0.428601324558258,0.0,0.8123878836631775,0.0,0.0,6.0,15.0,1.0,1.0,0.0,0.2149282097816467,-4.7372870445251465
PRKCMWUATRLCBA-UHFFFAOYSA-N,PRKCMWUATRLCBA,Nc1n[nH]c(=S)n1/N=C1/C(=O)Nc2ccccc21,geom_drugs,True,batch6,-5.8309245109558105,0.2856554090976715,4.585219383239746,4.535633563995361,0.6220555901527405,0.7407598495483398,0.7075452208518982,0.6201061010360718,0.4444444477558136,2.0,1.7054903507232666,0.0,0.0,5.29147481918335,0.3372506499290466,0.0,0.8563694953918457,1.0,0.4206086993217468,4.0,11.0,1.0,2.0,0.0978333353996276,0.2466866374015808,-5.8309245109558105
PRNCUYJIZCTFHC-UHFFFAOYSA-N,PRNCUYJIZCTFHC,O=C(NOC(=O)c1cc(Br)ccc1Cl)c1cccs1,geom_drugs,True,batch6,-5.785812854766846,0.2998245656490326,0.5842217803001404,1.871007204055786,3.241416931152344,0.8668100237846375,1.0,0.8033018708229065,0.7894737124443054,0.0,2.3089852333068848,0.0,0.019354797899723,1.3192237615585327,0.67173171043396,0.0468649566173553,1.0,0.0,0.0,1.0,12.0,4.0,1.0,0.0,0.187476634979248,-5.785812854766846
PRNIEJHZFRQNID-UHFFFAOYSA-N,PRNIEJHZFRQNID,CCCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1,geom_drugs,True,batch6,-6.043825149536133,0.2597535252571106,3.1843960285186768,3.979417085647583,1.9619505405426023,0.968688189983368,1.0,0.9192217588424684,0.6190476417541504,0.0,2.132160186767578,0.0,0.0,3.522710084915161,0.342089980840683,0.0,0.8153362274169922,0.0,0.0,7.0,17.0,3.0,2.0,0.0,0.3404663801193237,-6.043825149536133
PROQIPRRNZUXQM-WRECPOHLSA-N,PROQIPRRNZUXQM,CC12CCC3c4ccc(O)cc4CCC3C1C[C@H](O)[C@@H]2O,geom_drugs,True,batch6,-6.502959251403809,0.2365049421787262,2.2601068019866943,1.7987439632415771,2.5382113456726074,0.9926308393478394,1.0,1.0,0.761904776096344,2.0,1.7924860715866089,0.0,0.0,7.691068649291992,0.6843002438545227,0.0,0.3563734292984009,0.0,0.0,12.0,30.0,2.0,1.0,0.0076666665263473,0.1262222677469253,-6.502959251403809
PROQIPRRNZUXQM-ZXXIGWHRSA-N,PROQIPRRNZUXQM,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,geom_drugs,True,batch6,-6.549866199493408,0.2261769920587539,2.0606908798217773,1.536494493484497,2.580144166946411,0.99558424949646,1.0,1.0,0.761904776096344,3.0,1.910815954208374,0.0,0.0,7.438494682312012,0.701568067073822,0.0,0.4162300825119018,0.0,0.0,12.0,29.0,2.0,2.0,0.0076666665263473,0.1678522825241089,-6.549866199493408
PRPAOBBQWJCLNH-UHFFFAOYSA-N,PRPAOBBQWJCLNH,C=CC(c1ccccc1)C(C(=O)c1ccccc1)N(C)C,geom_drugs,True,batch6,-4.33923864364624,0.2459136843681335,4.584148406982422,4.624814033508301,0.970719039440155,1.0127311944961548,0.9711086750030518,0.9711086750030518,0.4761904776096344,1.0,1.991546392440796,0.0,0.019104354083538,5.42901611328125,0.0,0.1323157995939254,0.6387127637863159,0.0,0.0,4.0,19.0,0.0,1.0,0.0,0.3412277996540069,-4.33923864364624
PRSMBBMHKDXGRP-UHFFFAOYSA-N,PRSMBBMHKDXGRP,CSc1cc(-c2ccc(Cl)cc2)c(C(=O)NN)s1,geom_drugs,True,batch6,-5.7150397300720215,0.2355849593877792,4.223525047302246,4.777743339538574,1.5394781827926636,0.861534059047699,0.8073705434799194,0.8073705434799194,0.5,1.0,1.869181513786316,0.0,0.0,6.629539966583252,0.180255115032196,0.0,0.80910724401474,0.0,0.0,1.0,14.0,0.0,0.0,0.0,0.2013765573501587,-5.7150397300720215
PRWYOJRMGLXQPG-UHFFFAOYSA-N,PRWYOJRMGLXQPG,Clc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1,geom_drugs,True,batch6,-4.961692810058594,0.2137312591075897,4.27734899520874,4.338222980499268,0.9998332858085632,0.9925448298454284,0.8688662052154541,0.8073705434799194,0.4545454680919647,1.0,1.9185289144515991,0.0,0.0,3.449788808822632,0.741658627986908,0.0,1.0,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.2031247019767761,-4.961692810058594
PSEHMDSRNPZYGI-UHFFFAOYSA-N,PSEHMDSRNPZYGI,O=C(CSc1ccccn1)Nc1ccc(Cl)cn1,geom_drugs,True,batch6,-5.399940490722656,0.3208589553833008,2.1617584228515625,1.787590265274048,1.890967845916748,0.8160859942436218,1.0,0.7457547783851624,0.7222222089767456,0.0,2.33363676071167,0.0,0.0,2.088573455810547,0.4874470233917236,0.0,0.44240403175354,0.0,0.0,2.0,14.0,4.0,1.0,0.0,0.130867913365364,-5.399940490722656
PSWMSMXRIDPZNJ-UHFFFAOYSA-N,PSWMSMXRIDPZNJ,Cc1ccc(N2CC(O)=C(c3ccccc3)C2=N)cc1,geom_drugs,True,batch6,-6.455352306365967,0.2788857221603393,1.693850874900818,3.2043187618255615,2.6489832401275635,0.895082414150238,1.0,1.0,0.75,0.0,2.2814724445343018,0.0,0.0,2.2075560092926025,0.2533323764801025,0.0,0.8177369236946106,0.0,0.0,2.0,19.0,3.0,2.0,0.0,0.2344657629728317,-6.455352306365967
PSWQTCPQIOCSJM-UHFFFAOYSA-O,PSWQTCPQIOCSJM,O=C(C1CCC[NH+](Cc2ccccc2C(F)(F)F)C1)N1CCCCC1,geom_drugs,True,batch6,-6.045261859893799,0.2565954029560089,3.3779866695404053,3.915065050125122,1.8329782485961912,1.1573619842529297,1.0,1.0,0.6000000238418579,0.0,2.2473738193511963,0.0,0.014210045337677,5.563173770904541,0.3905688822269439,0.0574029982089996,0.7436245679855347,0.0,0.0,9.0,31.0,3.0,2.0,0.0,0.1354661732912063,-6.045261859893799
PSWXULULFFXBAS-UHFFFAOYSA-N,PSWXULULFFXBAS,CC1(C(=O)C2=NNCC2c2cccc(Br)c2)CO1,geom_drugs,True,batch6,-5.795858383178711,0.2958629429340362,2.8502137660980225,2.118939161300659,2.6896097660064697,0.8395698666572571,1.0,0.8973469734191895,0.7222222089767456,1.0,1.7750979661941528,0.0,0.0,1.7511296272277832,0.3790216445922851,0.0,0.7216780185699463,0.0,0.0,7.0,18.0,4.0,2.0,0.0,0.2485997229814529,-5.795858383178711
PSZKGISJGHOSEC-UHFFFAOYSA-N,PSZKGISJGHOSEC,COc1ccc(F)cc1S(=O)(=O)Nc1ccncc1,geom_drugs,True,batch6,-3.894845485687256,0.2827973365783691,3.82817006111145,4.496089458465576,1.4276020526885986,0.8186379671096802,0.8946557641029358,0.5463443398475647,0.5789473652839661,1.0,2.0235986709594727,0.0,0.0,4.435958385467529,0.3927032649517059,0.0,0.4612799286842346,0.0,0.0,5.0,10.0,4.0,1.0,0.1105333343148231,0.1450777798891067,-3.894845485687256
PTISLMZIZXHYNI-UHFFFAOYSA-N,PTISLMZIZXHYNI,C=CCc1c(C)nc(N2CCSCC2)[nH]c1=O,geom_drugs,True,batch6,-6.3920369148254395,0.3119332492351532,1.5525743961334229,2.985863447189331,2.6380157470703125,0.829677402973175,1.0,1.0,0.8823529481887817,0.0,2.161163091659546,0.0,0.0,2.4571757316589355,0.8372817039489746,0.0,1.0,0.0,0.0,8.0,23.0,4.0,1.0,0.0,0.178984597325325,-6.3920369148254395
PTKNZVBICBYBJY-UHFFFAOYSA-N,PTKNZVBICBYBJY,CN1CCN(P(=O)(c2ccccc2)c2nc3ccccc3s2)CC1,geom_drugs,True,batch6,-4.881453514099121,0.2637221813201904,3.745274782180786,4.674347400665283,2.0969762802124023,1.128143310546875,1.0,0.6460495591163635,0.5,1.0,1.8686788082122805,0.0,0.0518126599490642,5.166484355926514,0.609067976474762,0.1362374871969223,1.0,0.0,0.0,6.0,12.0,3.0,1.0,0.0,0.145578384399414,-4.881453514099121
PTMLLEGYTRKIPX-OWSXEPHWSA-N,PTMLLEGYTRKIPX,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3c[nH]c4ccccc34)N3CCC[C@@]123,geom_drugs,True,batch6,-6.367311477661133,0.2796307504177093,1.3553118705749512,1.466213941574097,3.0287082195281982,1.3024803400039673,1.0,1.0,0.6551724076271057,0.0,2.1185271739959717,0.0,0.0658384412527084,1.5126739740371704,0.9027146697044371,0.1341516822576522,1.0,1.0,0.8118407130241394,15.0,32.0,3.0,3.0,0.0,0.1701501309871673,-6.367311477661133
PTOISOHRJJUJID-UHFFFAOYSA-O,PTOISOHRJJUJID,C(CNC1C2CC3CC(C2)CC1C3)C[NH+]1CCOCC1,geom_drugs,True,batch6,-6.293772220611572,0.267188161611557,2.464317321777344,3.6411614418029785,2.4228761196136475,1.039541244506836,1.0,1.0,0.75,0.0,2.299520969390869,0.0,0.0321246311068534,4.546631336212158,0.2094453126192093,0.1011014357209205,1.0,0.0,0.0,8.0,34.0,2.0,1.0,0.0,0.1846948862075805,-6.293772220611572
PTOKVGJFQPCZPI-UHFFFAOYSA-N,PTOKVGJFQPCZPI,Cc1cc(NC(=O)CC2CCCC2)ccc1Br,geom_drugs,True,batch6,-5.416641712188721,0.2922437191009521,1.4366090297698977,1.2832869291305542,2.6317172050476074,0.8645161390304565,1.0,1.0,0.8823529481887817,0.0,2.417444229125977,0.0,0.0,2.696382761001587,0.0,0.0,0.775240957736969,0.0,0.0,8.0,26.0,2.0,1.0,0.0,0.1712852120399475,-5.416641712188721
PTZCUFPEVFJOKR-UHFFFAOYSA-N,PTZCUFPEVFJOKR,NC(=O)Cn1cnc2nc3n(c2c1=O)CCC3,geom_drugs,True,batch6,-7.700028896331787,0.4083080887794494,0.8089438080787659,2.2174549102783203,3.17434024810791,0.7025663256645203,1.0,0.8195165395736694,0.9411764740943908,0.0,2.2681922912597656,0.0,0.0,1.6470733880996704,0.4168485403060913,0.0,0.8008353114128113,1.0,0.8241556286811829,7.0,15.0,7.0,2.0,0.596666693687439,0.1433051526546478,-7.700028896331787
PUDYQKWZPJEYPD-UHFFFAOYSA-N,PUDYQKWZPJEYPD,Cc1ccccc1NC(=S)N(C)C1(c2ccccc2Cl)CCCCC1=O,geom_drugs,True,batch6,-5.144664287567139,0.2400147020816803,4.135469913482666,4.919239521026611,1.7759294509887695,1.2544516324996948,1.0,0.8235852122306824,0.4230769276618957,1.0,2.0928072929382324,0.0,0.0,4.442257404327393,0.0,0.0,0.3428167998790741,0.0,0.0,9.0,17.0,2.0,1.0,0.0,0.2445419430732727,-5.144664287567139
PUEHEJCTSYCYMF-UHFFFAOYSA-N,PUEHEJCTSYCYMF,O=C(COC(=O)c1ccco1)Nc1ccccc1,geom_drugs,True,batch6,-5.098148345947266,0.3677380084991455,1.510483741760254,2.7253243923187256,2.775193452835083,0.764329731464386,1.0,0.7935730814933777,0.7777777910232544,0.0,2.286834239959717,0.0,0.0177468564361333,1.237511157989502,0.7097592949867249,0.0464812442660331,1.0,0.0,0.0,4.0,14.0,5.0,3.0,0.1423333287239074,0.136144608259201,-5.098148345947266
PUEKVSLQWPSPJY-UHFFFAOYSA-N,PUEKVSLQWPSPJY,CN=CC1=C(O)C(C(=O)OC)C(C)(C)CC1=O,geom_drugs,True,batch6,-6.504215240478516,0.3300272822380066,0.3950196206569671,1.4812681674957275,3.0376508235931396,0.8070250749588013,1.0,0.9970521926879884,0.8823529481887817,1.0,2.094383478164673,0.0,0.0285930298268795,1.906155705451965,0.6203732490539551,0.0434526205062866,0.9652339816093444,0.0,0.0,9.0,20.0,5.0,1.0,0.2660000026226043,0.3614968955516815,-6.504215240478516
PUIDNHIQNRMZGS-UHFFFAOYSA-N,PUIDNHIQNRMZGS,CCN1/C(=C\C=C\C2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21,geom_drugs,True,batch6,-5.67184591293335,0.2300000637769699,2.769278764724731,4.132699012756348,2.7700257301330566,1.4187813997268677,1.0,1.0,0.5862069129943848,2.0,2.0697145462036133,0.0,0.0,1.518731951713562,0.5733239650726318,0.0,0.8793489933013916,0.0,0.0,15.0,34.0,1.0,0.0,0.0,0.1604410260915756,-5.67184591293335
PUJGVUUCSPLBRV-UHFFFAOYSA-N,PUJGVUUCSPLBRV,COc1ccc2c(C)cc(SC3CCOC3=O)nc2c1,geom_drugs,True,batch6,-5.676707744598389,0.2766583263874054,3.5941827297210693,3.09518051147461,2.378744602203369,0.9030537605285645,0.9588088393211364,0.6719930768013,0.550000011920929,1.0,1.7331920862197876,0.0,0.0466097891330719,2.8060038089752197,0.1588556319475174,0.0969083830714225,0.6184552907943726,0.0,0.0,3.0,12.0,3.0,1.0,0.0,0.1396363973617553,-5.676707744598389
PUOFENAWFXNNIH-UHFFFAOYSA-N,PUOFENAWFXNNIH,Nn1c(-c2cccs2)nc2sc3c(c2c1=O)CCCC3,geom_drugs,True,batch6,-6.043147087097168,0.2572979927062988,4.30539608001709,4.691918849945068,1.197304368019104,0.893906831741333,0.9918574690818788,0.6679243445396423,0.6000000238418579,2.0,1.9833784103393557,0.0,0.0,4.998826026916504,0.3139854371547699,0.0,0.6547572612762451,0.0,0.0,2.0,10.0,3.0,1.0,0.011374999769032,0.2240519672632217,-6.043147087097168
PUPVGTSCYZLEHC-UHFFFAOYSA-N,PUPVGTSCYZLEHC,CC1(C)OC(=O)C(=CNc2ccccc2F)C(=O)O1,geom_drugs,True,batch6,-6.33488655090332,0.3365874588489532,1.8158444166183472,3.3459179401397705,2.388871192932129,0.8024946451187134,1.0,0.995836079120636,0.8421052694320679,0.0,2.4177772998809814,0.0,0.0137317897751927,1.7516708374023438,0.1629715114831924,0.0463988669216632,0.5424381494522095,0.0,0.0,3.0,19.0,5.0,3.0,0.0771666690707206,0.141864389181137,-6.33488655090332
PUQFIILTHFOPTR-UHFFFAOYSA-N,PUQFIILTHFOPTR,CC(C)CN1CN(Cc2ccco2)CNC1=S,geom_drugs,True,batch6,-5.359928131103516,0.3191051781177521,3.444705009460449,4.7245564460754395,2.443617582321167,0.8513261675834656,1.0,0.7716982960700989,0.6470588445663452,1.0,2.010869264602661,0.0,0.0665913522243499,4.026199817657471,0.0,0.1579650193452835,0.4760910272598266,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.0885466560721397,-5.359928131103516
PUVCHUFJWGUBOC-UHFFFAOYSA-N,PUVCHUFJWGUBOC,COCCCNc1ncnc2ccc(C)cc12,geom_drugs,True,batch6,-4.343427658081055,0.2967420220375061,3.7745442390441895,3.9978318214416504,1.4863735437393188,0.8015196919441223,0.942507803440094,0.8195165395736694,0.6470588445663452,2.0,1.921890139579773,0.0,0.0,5.25980281829834,0.0,0.0,0.2466096729040146,0.0,0.0,8.0,14.0,2.0,2.0,0.0,0.1575333178043365,-4.343427658081055
PUWNIQDRSMFSGS-UHFFFAOYSA-N,PUWNIQDRSMFSGS,CCOc1cccc(NC(=O)c2cccc(F)c2)c1,geom_drugs,True,batch6,-5.252340316772461,0.3062046766281128,3.049705743789673,3.1017162799835205,1.132271647453308,0.838996410369873,1.0,0.9711086750030518,0.6842105388641357,0.0,2.1060595512390137,0.0,0.0,4.550396919250488,0.3544238805770874,0.0,0.1965566128492355,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1327684819698333,-5.252340316772461
PUXFKJNTLNBQMJ-UHFFFAOYSA-N,PUXFKJNTLNBQMJ,Cc1cccc(C(=O)NCCc2ccccc2)c1,geom_drugs,True,batch6,-5.1572265625,0.2996918857097626,0.8610695004463196,2.3898799419403076,3.0494353771209717,0.8503226041793823,1.0,1.0,0.8333333134651184,0.0,2.277238130569458,0.0,0.0,2.6209888458251953,0.0,0.0,0.657784104347229,0.0,0.0,3.0,22.0,2.0,1.0,0.0,0.1595853567123413,-5.1572265625
PUXILBZUSGPWNL-UHFFFAOYSA-N,PUXILBZUSGPWNL,COc1ccc(Cl)cc1NC(=S)N1CC(C)OC(C)C1,geom_drugs,True,batch6,-4.629100322723389,0.2030103504657745,5.004872798919678,4.793557643890381,0.1932908296585083,0.9905663132667542,0.8250696659088135,0.6817218661308289,0.5,1.0,1.8783127069473269,0.0,0.0,5.64759635925293,0.3213873505592346,0.0,0.2811435461044311,0.0,0.0,6.0,11.0,2.0,3.0,0.0,0.2124334722757339,-4.629100322723389
PVIKSBZFUSEAMF-UHFFFAOYSA-N,PVIKSBZFUSEAMF,CC(Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1,geom_drugs,True,batch6,-5.848738670349121,0.3906549215316772,0.2952908277511596,1.963947892189026,3.1776232719421387,0.7497920989990234,1.0,1.0,1.0,0.0,2.202597141265869,0.0,0.042623721063137,3.264871835708618,0.5596843361854553,0.0426685884594917,0.7145842909812927,1.0,0.4057224094867706,6.0,20.0,5.0,2.0,0.2958333194255829,0.2382447868585586,-5.848738670349121
PVKGCZZLXAMCRZ-UHFFFAOYSA-N,PVKGCZZLXAMCRZ,O=C(NC(=O)c1ccccc1)Nc1ccccn1,geom_drugs,True,batch6,-4.476265907287598,0.3699788153171539,0.905641496181488,2.288386106491089,3.330641984939575,0.7617490887641907,1.0,0.8413913249969482,0.8333333134651184,0.0,2.4043128490448,0.0,0.0181227754801511,2.3769140243530273,0.0,0.0429348684847354,0.3917322158813476,0.0,0.0,2.0,14.0,5.0,0.0,0.1848333328962326,0.1349057108163833,-4.476265907287598
PVXAXCPCOCNZFD-UHFFFAOYSA-N,PVXAXCPCOCNZFD,CNC(=S)N1CCN(C(=O)C2CCCO2)CC1,geom_drugs,True,batch6,-6.331845760345459,0.2921878397464752,1.68108332157135,1.6096104383468628,2.8391199111938477,0.8458781242370605,1.0,1.0,0.7647058963775635,1.0,2.006430387496948,0.0,0.0,1.7084838151931765,0.3583861589431762,0.0,0.8397418856620789,0.0,0.0,6.0,24.0,4.0,4.0,0.0,0.1539458781480789,-6.331845760345459
PVYNOWWRJCXAPI-ZROIWOOFSA-N,PVYNOWWRJCXAPI,C/C(=N/Nc1ccccc1C(=O)O)c1cccs1,geom_drugs,True,batch6,-5.143622875213623,0.3257618844509125,2.534006357192993,3.953193664550781,2.5421500205993652,0.8090035915374756,1.0,0.7935730814933777,0.7222222089767456,0.0,2.245170831680298,0.0,0.0,4.496415138244629,0.1614096164703369,0.0,0.7623270153999329,0.0,0.0,5.0,13.0,4.0,2.0,0.0281666666269302,0.2914412319660187,-5.143622875213623
PWIGBWBMATZAJZ-UHFFFAOYSA-N,PWIGBWBMATZAJZ,OCCN(Cc1ccccc1)Cc1ccccc1Cl,geom_drugs,True,batch6,-6.447641849517822,0.3136454820632934,3.2730042934417725,4.195549011230469,2.05244517326355,0.9272258281707764,1.0,1.0,0.6315789222717285,1.0,1.7527025938034058,0.0,0.122501790523529,2.778486728668213,0.6552311778068542,0.1280657798051834,1.0,0.0,0.0,5.0,20.0,1.0,1.0,0.0,0.1603360027074813,-6.447641849517822
PWZUUYSISTUNDW-VAFBSOEGSA-N,PWZUUYSISTUNDW,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C,geom_drugs,True,batch6,-5.217621326446533,0.250002920627594,4.401898384094238,3.5110819339752197,0.880232572555542,1.3078709840774536,1.0,1.0,0.4814814925193786,0.0,2.3321425914764404,0.0,0.0,8.847426414489746,0.7918099164962769,0.0,0.2069068551063537,0.0,0.0,5.0,24.0,1.0,1.0,0.0,0.134737953543663,-5.217621326446533
PXOMUSMGYFLSLS-UHFFFAOYSA-N,PXOMUSMGYFLSLS,CCCCc1ccc(NC2=NCCCS2)cc1,geom_drugs,True,batch6,-5.179076671600342,0.336904227733612,0.5606341361999512,2.248621702194214,3.049118757247925,0.8703656196594238,1.0,1.0,0.8823529481887817,0.0,2.3357324600219727,0.0,0.1055508106946945,3.758712530136109,0.4828934967517853,0.1141179278492927,0.7333621382713318,0.0,0.0,4.0,22.0,2.0,0.0,0.0,0.1265984922647476,-5.179076671600342
PXQKAYIIJFWUCX-UHFFFAOYSA-O,PXQKAYIIJFWUCX,Clc1cccc(C[NH2+]CCc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch6,-5.8471856117248535,0.2636606693267822,2.035409450531006,3.386582612991333,2.234454870223999,0.9325591325759888,1.0,0.9970521926879884,0.6499999761581421,1.0,2.0671474933624268,0.0,0.0145199932157993,5.68223762512207,0.0,0.1355105936527252,0.5538008213043213,0.0,0.0,5.0,20.0,3.0,3.0,0.0,0.136415809392929,-5.8471856117248535
PXQUQJWVFJRPII-VOTSOKGWSA-N,PXQUQJWVFJRPII,O=C(/C=C/c1cccc(Cl)c1)NCc1cccs1,geom_drugs,True,batch6,-5.6396050453186035,0.2986058294773102,2.470684051513672,3.4188930988311768,2.1865382194519043,0.8523010611534119,1.0,0.8454599976539612,0.6666666865348816,0.0,2.446230888366699,0.0,0.0,2.7061843872070312,0.0,0.0,0.5431531667709351,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.1412123441696167,-5.6396050453186035
PYBYTHWIXNGPQO-SAOWZPSDSA-N,PYBYTHWIXNGPQO,CC1CCN(CC2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)CC(C)(C)C1,geom_drugs,True,batch6,-6.076575756072998,0.2637132704257965,2.5478057861328125,3.4742586612701416,2.3242132663726807,1.390824317932129,1.0,1.0,0.6296296119689941,1.0,2.0037167072296143,0.0,0.0526957772672176,3.849765300750733,0.456034779548645,0.0585618838667869,1.0,0.0,0.0,16.0,37.0,2.0,2.0,0.0,0.1238732114434242,-6.076575756072998
PYCNZJBDNFCOFZ-UHFFFAOYSA-N,PYCNZJBDNFCOFZ,Cc1ccc(NC(=O)c2sc(N)nc2C)cc1,geom_drugs,True,batch6,-5.0280890464782715,0.3460690379142761,2.193644762039185,1.879494786262512,2.509594678878784,0.7816487550735474,1.0,0.7198113203048706,0.7647058963775635,0.0,2.294644355773926,0.0,0.0,1.2116461992263794,0.7535621523857117,0.0,1.0,0.0,0.0,4.0,12.0,4.0,2.0,0.1334999948740005,0.1302421540021896,-5.0280890464782715
PYJVCRHKZHSKOR-UHFFFAOYSA-N,PYJVCRHKZHSKOR,O=C(CSCc1c(F)cccc1F)Nc1ccccc1,geom_drugs,True,batch6,-6.70795202255249,0.269454687833786,3.0394933223724365,4.043464660644531,1.7615317106246948,0.8935914039611816,1.0,0.9468017220497132,0.6499999761581421,1.0,1.9777774810791016,0.0,0.0,4.914967060089111,0.3139547705650329,0.0,0.4839898943901062,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1450588256120681,-6.70795202255249
PYKREWQERWJQFD-UHFFFAOYSA-N,PYKREWQERWJQFD,CCc1c(C2(O)CCCCC2)[nH]c2cc(C(F)(F)F)ccc12,geom_drugs,True,batch6,-7.234106063842773,0.2337350696325302,3.343796730041504,4.220584869384766,2.139061450958252,0.9908817410469056,0.981137752532959,0.8936986327171326,0.5909090638160706,2.0,1.8362773656845093,0.0,0.003876717062667,1.1409510374069214,0.7708988189697266,0.0111887557432055,1.0,0.0,0.0,7.0,15.0,1.0,2.0,0.0,0.1894421130418777,-7.234106063842773
PYNTUDSNQFCTCG-UHFFFAOYSA-N,PYNTUDSNQFCTCG,Oc1ccc(-c2ccccc2)cc1CN1CCCCCC1,geom_drugs,True,batch6,-5.969879150390625,0.2491998225450515,3.6174862384796143,4.550925254821777,2.831357955932617,1.0069963932037354,1.0,1.0,0.5714285969734192,1.0,1.8905308246612549,0.0,0.0092453211545944,5.977397918701172,0.0,0.1271986216306686,0.2966981828212738,0.0,0.0,5.0,19.0,0.0,0.0,0.0,0.1515083163976669,-5.969879150390625
PYTJKDRTRXGZRT-UHFFFAOYSA-N,PYTJKDRTRXGZRT,COc1ccc(NC(=O)c2cccs2)cc1OC,geom_drugs,True,batch6,-5.332192897796631,0.3201194703578949,2.1203906536102295,3.5080418586730957,2.5632081031799316,0.8171756267547607,1.0,0.8932783007621765,0.7222222089767456,0.0,2.3182718753814697,0.0,0.0,1.735316038131714,0.2605677843093872,0.0,0.7025347948074341,0.0,0.0,1.0,16.0,2.0,1.0,0.0,0.1286610513925552,-5.332192897796631
PYVKIQMLTVKMHS-UHFFFAOYSA-N,PYVKIQMLTVKMHS,CCCCC1C(C#N)=C(C)NC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch6,-6.006086349487305,0.2456927448511123,3.1243460178375244,3.898750305175781,1.8607470989227295,1.0002007484436035,1.0,1.0,0.699999988079071,1.0,1.669780969619751,0.0,0.0,4.70020055770874,0.1424460709095001,0.0,0.5352625250816345,0.0,0.0,9.0,24.0,2.0,2.0,0.0,0.1333547681570053,-6.006086349487305
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QBUVZVXIRYFENV-UHFFFAOYSA-N,QBUVZVXIRYFENV,C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1,geom_drugs,True,batch6,-5.909351825714111,0.2544804513454437,4.207181453704834,4.8011860847473145,1.6211307048797607,1.023713231086731,0.9711086750030518,0.9711086750030518,0.4545454680919647,1.0,1.6380600929260254,0.0,0.0400043092668056,5.394219398498535,0.4508928060531616,0.1333045959472656,0.6281124949455261,0.0,0.0,8.0,19.0,0.0,2.0,0.0,0.1381543427705764,-5.909351825714111
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QCQFEMVQGUKKQD-UHFFFAOYSA-N,QCQFEMVQGUKKQD,O=C(NNC(=O)C1CCCC1)c1ccc(F)cc1,geom_drugs,True,batch6,-5.850066661834717,0.3272214829921722,2.552971601486206,3.540966272354126,2.7271370887756348,0.8069390654563904,1.0,0.8495286703109741,0.6666666865348816,0.0,2.1578192710876465,0.0,0.0,4.1331048011779785,0.0,0.0,0.6808227896690369,0.0,0.0,8.0,18.0,4.0,0.0,0.0,0.1579629182815551,-5.850066661834717
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QKFRKTQPWFNVPJ-UHFFFAOYSA-N,QKFRKTQPWFNVPJ,COc1ccc(NC(=S)Nc2ccccc2Cl)cn1,geom_drugs,True,batch6,-5.265472888946533,0.277815580368042,3.201586961746216,4.355555057525635,2.6028923988342285,0.8761863708496094,0.9643957614898682,0.6719930768013,0.5789473652839661,0.0,2.124844551086426,0.0,0.0,1.5588281154632568,0.5724592208862305,0.0,1.0,0.0,0.0,4.0,13.0,3.0,2.0,0.0,0.2014516443014145,-5.265472888946533
QKMTWUWWDIDYLL-JLHYYAGUSA-N,QKMTWUWWDIDYLL,N#C/C(=C\C1CC=CCC1)c1nc2ccccc2[nH]1,geom_drugs,True,batch6,-5.75636625289917,0.250091940164566,3.673102378845215,3.532087564468384,0.7222304344177246,0.8508673906326294,0.8428025841712952,0.6938678622245789,0.5263158082962036,1.0,1.8263036012649536,0.0,0.0,1.9560295343399048,0.8484543561935425,0.0,1.0,0.0,0.0,10.0,12.0,2.0,1.0,0.0,0.1355070173740387,-5.75636625289917
QKSZHSIGFRUBRU-UHFFFAOYSA-N,QKSZHSIGFRUBRU,Cc1ccc(-n2nnnc2CN2CCCCC2)cc1,geom_drugs,True,batch6,-5.066831111907959,0.286884069442749,3.402146816253662,3.919448137283325,1.3275614976882937,0.8872544765472412,1.0,0.8973469734191895,0.6842105388641357,0.0,2.2529332637786865,0.0,0.0109308157116174,6.350827693939209,0.327577143907547,0.13077974319458,0.4844636023044586,0.0,0.0,5.0,18.0,4.0,1.0,0.0,0.1173042878508567,-5.066831111907959
QLDDAZUABGEIOI-UHFFFAOYSA-N,QLDDAZUABGEIOI,C=CCc1cc(C)ccc1OCCn1ccnc1,geom_drugs,True,batch6,-5.908249378204346,0.3436101078987121,0.2210071384906768,1.929876685142517,3.257965326309204,0.8613619804382324,1.0,1.0,1.0,0.0,2.2130892276763916,0.0,0.1106228157877922,4.6934332847595215,0.3515023589134216,0.1931973546743393,0.2445990145206451,0.0,0.0,11.0,29.0,3.0,1.0,0.0,0.1285279095172882,-5.908249378204346
QLHYPIKKUQYSME-UHFFFAOYSA-N,QLHYPIKKUQYSME,Cc1ccccc1NC(=S)NC(=O)C1CCCCC1,geom_drugs,True,batch6,-5.5347089767456055,0.2666884660720825,2.7814974784851074,3.7237839698791504,2.6663050651550293,0.9343082308769226,1.0,0.8454599976539612,0.6842105388641357,0.0,2.1870877742767334,0.0,0.0,5.336335182189941,0.2017471343278885,0.0,0.8110342025756836,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1381367295980453,-5.5347089767456055
QLJCHCVBPNEBCI-UHFFFAOYSA-N,QLJCHCVBPNEBCI,CC(NC(=O)C1c2ccccc2Oc2ccccc21)C1CCCO1,geom_drugs,True,batch6,-5.0604567527771,0.2412641942501068,4.089537620544434,4.407473564147949,1.3387624025344849,1.077362060546875,1.0,0.9014156460762024,0.4583333432674408,1.0,2.085033416748047,0.0,0.0,4.04966926574707,0.370057612657547,0.0,0.3229992985725403,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.1402564495801925,-5.0604567527771
QLJQNEQLZZFRCS-UHFFFAOYSA-N,QLJQNEQLZZFRCS,CN(C)C(=O)NC(Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl,geom_drugs,True,batch6,-3.3454976081848145,0.1778169274330139,4.836247444152832,5.037094593048096,1.1052703857421875,1.0167455673217771,0.6847846508026123,0.5099064111709595,0.4000000059604645,0.0,2.230473518371582,0.0,0.0053444509394466,5.545938491821289,0.2690300643444061,0.0423116758465766,0.7433207631111145,0.0,0.0,1.0,7.0,2.0,1.0,0.0,0.7283452153205872,-3.3454976081848145
QLJZRGFTOBMTMP-UHFFFAOYSA-N,QLJZRGFTOBMTMP,Cc1cc(C)nc(NS(=O)(=O)c2cccs2)c1,geom_drugs,True,batch6,-6.125948429107666,0.3363950550556183,1.386462926864624,2.9404749870300293,2.660531520843506,0.7943512797355652,1.0,0.86733478307724,0.9411764740943908,0.0,2.216567039489746,0.0,0.0,2.7203140258789062,0.0,0.0,0.775091826915741,0.0,0.0,3.0,15.0,4.0,1.0,0.0,0.2059054374694824,-6.125948429107666
QLPSQHQNKZDNLJ-UHFFFAOYSA-N,QLPSQHQNKZDNLJ,CC(C)NCc1c(O)c(Br)cc2oc3c(c12)CCCC3,geom_drugs,True,batch6,-4.8944268226623535,0.2975024878978729,3.971224784851074,4.241666316986084,1.2032573223114014,0.9757705926895142,1.0,0.9711086750030518,0.550000011920929,1.0,2.0137033462524414,0.0,0.1085052564740181,4.211888313293457,0.6517564058303833,0.1401591002941131,1.0,1.0,0.3923859298229217,8.0,19.0,1.0,2.0,0.0,0.1186346560716629,-4.8944268226623535
QLPUAVNURGUQQK-UHFFFAOYSA-N,QLPUAVNURGUQQK,O=C(c1ccccc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,-6.766502857208252,0.2579684853553772,1.9704082012176511,3.071730613708496,3.0399694442749023,0.9567312002182008,1.0,1.0,0.7142857313156128,1.0,1.7636300325393677,0.0,0.0136478366330266,5.723290920257568,0.0,0.1340854465961456,0.7730439305305481,0.0,0.0,8.0,24.0,3.0,1.0,0.0,0.2572409510612488,-6.766502857208252
QLUYYRWGGZNJJP-UHFFFAOYSA-N,QLUYYRWGGZNJJP,CC(C)NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1,geom_drugs,True,batch6,-5.294244289398193,0.2520233690738678,1.973752737045288,2.8601763248443604,2.140465497970581,0.9586236476898192,1.0,1.0,0.7727272510528564,1.0,2.044625997543335,0.0,0.001215404830873,6.209286212921143,0.4438324868679046,0.0116934450343251,0.6033026576042175,1.0,0.9455602765083312,6.0,21.0,3.0,2.0,0.0,0.2057094871997833,-5.294244289398193
QLWLIVYJIZZTTP-UHFFFAOYSA-N,QLWLIVYJIZZTTP,CP(=O)(Nc1ccc(Cl)cc1)Oc1ccc(F)cc1,geom_drugs,True,batch6,-5.797061920166016,0.2850846946239471,1.4618993997573853,2.5849125385284424,3.123466730117798,0.8719713091850281,1.0,0.9220743179321288,0.7368420958518982,1.0,1.7713255882263184,0.0,0.0142968678846955,3.0845048427581787,0.0,0.0286892484873533,0.3436632752418518,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.2342809736728668,-5.797061920166016
QMHDUDBFDSOCRV-UHFFFAOYSA-N,QMHDUDBFDSOCRV,COC(=O)c1[nH]c2ccccc2c1CN1CCOCC1,geom_drugs,True,batch6,-5.281073570251465,0.2592687308788299,3.86781907081604,4.149806022644043,1.1976603269577026,0.9033691883087158,0.9684513211250304,0.8195165395736694,0.550000011920929,1.0,1.9914745092391968,0.0,0.0028542194049805,6.1117167472839355,0.0982150733470916,0.0475351437926292,0.4275104701519012,0.0,0.0,4.0,15.0,2.0,3.0,0.0,0.1158128008246421,-5.281073570251465
QMNYUZMEHXDETF-UHFFFAOYSA-N,QMNYUZMEHXDETF,COCC(=O)Nc1cc(Cl)c(OC)cc1OC,geom_drugs,True,batch6,-3.741055488586426,0.2805286943912506,4.193439483642578,4.701026916503906,1.6078073978424072,0.8014623522758484,0.7974878549575806,0.598231315612793,0.529411792755127,0.0,2.2532989978790283,0.0,0.0,2.926347017288208,0.0,0.0,0.6236647367477417,0.0,0.0,1.0,12.0,3.0,1.0,0.0,0.1342575550079345,-3.741055488586426
QMPKYZMMCRCHNT-UHFFFAOYSA-N,QMPKYZMMCRCHNT,S=C(NCc1ccccc1)NC1CCCc2ccccc21,geom_drugs,True,batch6,-6.046342372894287,0.2450315952301025,3.3605804443359375,4.486126899719238,2.4708333015441895,1.007082462310791,1.0,0.8973469734191895,0.5714285969734192,1.0,1.9483128786087036,0.0,0.0,3.519092798233032,0.0,0.0,0.4550581872463226,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.1733625680208206,-6.046342372894287
QMSDIUZGMAXDBK-UHFFFAOYSA-N,QMSDIUZGMAXDBK,Cc1ccc(C)c(N2CCN(C(=O)c3csc4ccccc34)CC2)c1,geom_drugs,True,batch6,-5.247632026672363,0.281466007232666,2.7041923999786377,3.734751462936402,2.9742021560668945,1.1633261442184448,1.0,1.0,0.6000000238418579,0.0,2.1734931468963623,0.0,0.0695396587252616,1.831159591674805,0.9725716710090636,0.1110886111855506,1.0,0.0,0.0,3.0,28.0,2.0,1.0,0.0,0.2035634070634842,-5.247632026672363
QNEIDIDPOIQIPE-UHFFFAOYSA-N,QNEIDIDPOIQIPE,COC(=O)c1ccc2[nH]c(C(C)(C)O)c(C)c2c1,geom_drugs,True,batch6,-5.310756206512451,0.3176068663597107,3.2430031299591064,4.451340198516846,2.175457000732422,0.8344659209251404,0.9572774171829224,0.8454599976539612,0.6111111044883728,0.0,2.189178466796875,0.0,0.0429752171039581,2.609113931655884,0.8346638679504395,0.0468949563801288,1.0,0.0,0.0,1.0,16.0,2.0,1.0,0.0193333327770233,0.1492321193218231,-5.310756206512451
QNLDITBIBMNEEP-UHFFFAOYSA-N,QNLDITBIBMNEEP,c1coc(CNc2ncnc3sc4c(c23)CCCCC4)c1,geom_drugs,True,batch6,-4.238032817840576,0.2509795427322387,4.629866600036621,4.223966121673584,0.7837153077125549,0.9491039514541626,0.9505982398986816,0.7457547783851624,0.523809552192688,0.0,2.248850107192993,0.0,0.0,5.11121129989624,0.2387802302837371,0.0,0.5038943886756897,0.0,0.0,2.0,14.0,3.0,2.0,0.0,0.1328999698162078,-4.238032817840576
QNSIXZOXXNENFD-UHFFFAOYSA-N,QNSIXZOXXNENFD,CN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2F)CC1,geom_drugs,True,batch6,-5.960893154144287,0.2924438416957855,0.1943230330944061,1.6646724939346311,3.245004653930664,0.929118275642395,1.0,1.0,0.949999988079071,0.0,2.190870761871338,0.0,0.0542852357029914,5.085197448730469,0.3703095316886902,0.1319924592971801,1.0,0.0,0.0,6.0,26.0,4.0,0.0,0.0,0.2701244056224823,-5.960893154144287
QNULCSHYYLUNMR-UHFFFAOYSA-N,QNULCSHYYLUNMR,COc1ccc(C(=O)NN2CCOCC2)cc1,geom_drugs,True,batch6,-5.242001056671143,0.3261511623859405,3.2385058403015137,4.58884859085083,2.199348211288452,0.7850896120071411,0.9709548354148864,0.7716982960700989,0.6470588445663452,1.0,2.021831750869751,0.0,0.0,4.534534454345703,0.2380672991275787,0.0,0.9017000198364258,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1430190950632095,-5.242001056671143
QOGGHGNIRYUWBB-UHFFFAOYSA-N,QOGGHGNIRYUWBB,C=CCN1CCN(C(=O)CSc2ccccc2)CC1,geom_drugs,True,batch6,-6.174776554107666,0.2701540887355804,1.3712137937545776,2.8436076641082764,2.993371963500977,0.948301076889038,1.0,1.0,0.8421052694320679,0.0,2.213480234146118,0.0,0.0147937955334782,5.693498611450195,0.2948212027549743,0.1400135308504104,0.4516560137271881,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.1440380662679672,-6.174776554107666
QOJHXFVNFIJSMN-UHFFFAOYSA-N,QOJHXFVNFIJSMN,CSc1cc(-c2ccc(Cl)cc2)c(C(=O)NC(C)C)s1,geom_drugs,True,batch6,-4.555039882659912,0.1894069015979766,4.860836982727051,5.119100093841553,1.1487091779708862,0.9971899390220642,0.7336087822914124,0.7076653242111206,0.4000000059604645,0.0,2.204423189163208,0.0,0.0,6.631401062011719,0.3093478381633758,0.0,0.5888334512710571,0.0,0.0,1.0,12.0,0.0,1.0,0.0,0.165659487247467,-4.555039882659912
QOKMFADAFNKJQC-UHFFFAOYSA-N,QOKMFADAFNKJQC,O=C(c1cccnc1)N1N=C(C2CC2)CC1(O)C(F)(F)F,geom_drugs,True,batch6,-6.272930145263672,0.2943699359893799,0.1637999564409256,1.6057806015014648,3.3900136947631836,0.8652330040931702,1.0,1.0,1.0,0.0,2.246760845184326,0.0,0.0055137914605438,3.3654699325561523,0.0,0.0111033264547586,0.5865939855575562,0.0,0.0,5.0,23.0,5.0,1.0,0.0965000018477439,0.4624707698822021,-6.272930145263672
QOLXNKOVPILQIX-UHFFFAOYSA-N,QOLXNKOVPILQIX,O=C(NC1CCSc2ccccc21)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch6,-6.2255024909973145,0.2094099223613739,4.167543888092041,2.991661548614502,0.0861685127019882,0.994580626487732,0.845880389213562,0.845880389213562,0.47826087474823,1.0,1.899137258529663,0.0,0.0036733609158545,1.8818904161453247,0.2759967446327209,0.0113430749624967,0.6974896192550659,0.0,0.0,12.0,15.0,0.0,1.0,0.0,0.2082649320363998,-6.2255024909973145
QOQUJAVJUYJFCZ-UHFFFAOYSA-N,QOQUJAVJUYJFCZ,CCCN(Cc1ccc(C)o1)Cc1ccc(C)o1,geom_drugs,True,batch6,-5.045422077178955,0.3241036832332611,2.4362215995788574,3.842143058776855,2.73685884475708,0.8939641714096069,1.0,1.0,0.7222222089767456,0.0,2.2756567001342773,0.0,0.0995378121733665,2.3659279346466064,0.7589067220687866,0.1184459328651428,1.0,0.0,0.0,6.0,27.0,2.0,2.0,0.0,0.3056315779685974,-5.045422077178955
QORYARGEYJUQDO-UHFFFAOYSA-N,QORYARGEYJUQDO,S=C(Nc1ccc(Br)cc1Cl)NN1CCOCC1,geom_drugs,True,batch6,-5.860203742980957,0.2800206840038299,0.6214144825935364,1.9058003425598145,3.305615186691284,0.8921290040016174,1.0,0.93301922082901,0.7777777910232544,0.0,2.224179267883301,0.0,0.0,2.702749729156494,0.0,0.0,0.3809010088443756,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.1372674405574798,-5.860203742980957
QOSYQFJHTMXZRO-UHFFFAOYSA-N,QOSYQFJHTMXZRO,CCN(Cc1ccncc1)C(=S)Nc1c(C)cccc1C,geom_drugs,True,batch6,-4.663165092468262,0.2530402541160583,2.876227617263794,3.316068172454834,1.5090453624725342,1.0340358018875122,1.0,1.0,0.6666666865348816,0.0,2.2514915466308594,0.0,0.0,3.616053342819214,0.4572121798992157,0.0,0.6119630336761475,0.0,0.0,9.0,21.0,3.0,2.0,0.0,0.4155721962451935,-4.663165092468262
QPCQTHBRCJSMKP-UHFFFAOYSA-N,QPCQTHBRCJSMKP,O=C(NCC1CCCO1)c1csc2c1CCCC2,geom_drugs,True,batch6,-5.00870943069458,0.2871057987213135,2.285841703414917,3.6018593311309814,2.3161652088165283,0.8753261566162109,1.0,1.0,0.8333333134651184,0.0,2.309340000152588,0.0,0.0,3.3456246852874756,0.0,0.0,0.5762073397636414,0.0,0.0,7.0,23.0,3.0,2.0,0.0,0.1421690732240677,-5.00870943069458
QPHTXNSTEOUOEJ-UHFFFAOYSA-N,QPHTXNSTEOUOEJ,O=C(NC1CCCCC1)N1CCc2[nH]c3ccccc3c2C1,geom_drugs,True,batch6,-6.489224910736084,0.2564874291419983,0.7682472467422485,1.3081430196762085,2.906310558319092,1.0200716257095337,1.0,1.0,0.7727272510528564,1.0,1.9365988969802856,0.0,0.0278322361409664,1.8993778228759768,0.3201547861099243,0.0424828045070171,0.1375160068273544,0.0,0.0,5.0,24.0,4.0,3.0,0.0,0.1486719697713852,-6.489224910736084
QPQDLIIZXCKISB-UHFFFAOYSA-N,QPQDLIIZXCKISB,CC(C)(C)C(=O)NC(=S)Nc1ccccc1N1CCCC1,geom_drugs,True,batch6,-3.7651638984680176,0.2120142430067062,5.164347171783447,4.427584171295166,-0.1920595467090606,1.040172100067139,0.8372625708580017,0.7498234510421753,0.380952388048172,0.0,2.105633020401001,0.0,0.0,5.968352317810059,0.6761614680290222,0.0,0.6802037358283997,0.0,0.0,7.0,16.0,1.0,3.0,0.0,0.1550231575965881,-3.7651638984680176
QPRNGPFYRNRHPP-UHFFFAOYSA-O,QPRNGPFYRNRHPP,COc1cccc(C(=O)OC2CC[NH+](C)CC2)c1,geom_drugs,True,batch6,-5.841449737548828,0.3112814724445343,0.4834761321544647,1.6281744241714478,3.4147932529449463,0.8680430054664612,1.0,1.0,0.8333333134651184,0.0,2.329308271408081,0.0,0.0461437851190567,1.6829112768173218,0.6293749213218689,0.082035481929779,0.2291425466537475,0.0,0.0,6.0,22.0,3.0,3.0,0.0,0.1770885586738586,-5.841449737548828
QPTPYBWBEOHUNO-UHFFFAOYSA-O,QPTPYBWBEOHUNO,O=C(CN1C2=NCC[NH+]2c2ccccc21)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch6,-6.729947090148926,0.2413680702447891,3.363267421722412,4.1212158203125,1.732731580734253,1.1393835544586182,1.0,1.0,0.5600000023841858,1.0,2.0913050174713135,0.0,0.002348304959014,6.2645583152771,0.2568461894989013,0.0491422936320304,0.4548822343349457,0.0,0.0,7.0,30.0,2.0,0.0,0.0,0.1408350467681884,-6.729947090148926
QPZABJNXOHKDGE-UHFFFAOYSA-N,QPZABJNXOHKDGE,O=C1CCC([N+](=O)[O-])C(c2cccc(Cl)c2Cl)N1,geom_drugs,True,batch6,-6.254635334014893,0.3128834366798401,1.9636387825012207,3.219093561172486,2.627126932144165,0.813132643699646,1.0,1.0,0.8888888955116272,1.0,2.075873851776123,0.0,0.0,3.2019593715667725,0.5733239054679871,0.0,1.0,0.0,0.0,3.0,17.0,4.0,1.0,0.1632000058889389,0.1489409804344177,-6.254635334014893
QQAKBMDGCDSRBM-UHFFFAOYSA-O,QQAKBMDGCDSRBM,Cc1ccc(C)c([NH2+]C2=CC(=O)CC(C)(C)C2)c1C#N,geom_drugs,True,batch6,-5.727494716644287,0.2598733007907867,3.4199700355529785,4.102782726287842,1.5102828741073608,0.9679426550865172,1.0,1.0,0.6499999761581421,0.0,2.298372745513916,0.0,0.0,2.978707790374756,0.097903087735176,0.0,0.6836464405059814,1.0,0.7199896574020386,12.0,22.0,2.0,2.0,0.0,0.1940692812204361,-5.727494716644287
QQNHQFGUVXDDPO-UHFFFAOYSA-N,QQNHQFGUVXDDPO,CCC(C)C(=O)Nc1cc(Cl)ccc1C(=O)O,geom_drugs,True,batch6,-3.699908971786499,0.3106439411640167,4.2070722579956055,4.2989501953125,0.8751596808433533,0.8018637895584106,0.9191147685050964,0.7757669687271118,0.529411792755127,0.0,2.510000228881836,0.0,0.0,3.1656832695007324,0.5121427178382874,0.0,0.6379384398460388,0.0,0.0,8.0,17.0,2.0,3.0,0.0533333346247673,0.1422662585973739,-3.699908971786499
QQNNSUXURGNCIU-JXTNESPGSA-N,QQNNSUXURGNCIU,O=C(N/N=C/C(Br)=C\c1ccccc1)c1ccco1,geom_drugs,True,batch6,-5.615243434906006,0.2606550753116607,3.990962028503418,4.784392356872559,2.497044324874878,0.8616487383842468,0.9069556593894958,0.8454599976539612,0.5263158082962036,1.0,2.035093307495117,0.0,0.0005158304120413,7.082155704498291,0.2390676736831665,0.0446544028818607,0.4477497637271881,0.0,0.0,2.0,16.0,1.0,0.0,0.0,0.1548983007669448,-5.615243434906006
QQQYTWIFVNKMRW-UHFFFAOYSA-N,QQQYTWIFVNKMRW,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,geom_drugs,True,batch6,-6.526642799377441,0.300344169139862,2.752455711364746,3.400752067565918,1.8943352699279783,0.863713264465332,1.0,0.8430278301239014,0.7142857313156128,1.0,2.000704288482666,0.0,0.0393343158066272,3.865515947341919,0.3988462686538696,0.0439400039613246,0.695564866065979,0.0,0.0,3.0,13.0,4.0,1.0,0.0,0.1796047538518905,-6.526642799377441
QQTNSKDCQAMODS-UHFFFAOYSA-N,QQTNSKDCQAMODS,COc1ccc(NC(=O)Nc2cccs2)cn1,geom_drugs,True,batch6,-5.380853652954102,0.3360645174980163,2.846785545349121,3.899302482604981,2.752987861633301,0.7532042860984802,0.9327452182769777,0.6719930768013,0.6470588445663452,2.0,2.0132899284362793,0.0,0.0092511773109436,5.053803443908691,0.0,0.0436867363750934,0.4790641665458679,0.0,0.0,1.0,13.0,4.0,1.0,0.0433333329856395,0.1692696660757064,-5.380853652954102
QRDQRRILVHJBQB-UHFFFAOYSA-N,QRDQRRILVHJBQB,COC(=O)c1sccc1NC(=O)c1c(Cl)cccc1Cl,geom_drugs,True,batch6,-4.997200012207031,0.2746815383434295,1.9345571994781496,3.4183919429779053,2.4130539894104004,0.9042580723762512,1.0,1.0,0.800000011920929,1.0,1.9638792276382449,0.0,0.020263735204935,5.004176616668701,0.3366602957248688,0.0457227639853954,0.6637948155403137,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.3024286329746246,-4.997200012207031
QRHODCFUINANGJ-UHFFFAOYSA-N,QRHODCFUINANGJ,CCOc1ccccc1CNc1ccc(O)cc1,geom_drugs,True,batch6,-5.426393032073975,0.2949634492397308,3.0001308917999268,4.323528289794922,2.5343852043151855,0.8410896062850952,1.0,0.8454599976539612,0.6111111044883728,1.0,1.8886651992797852,0.0,0.0,1.7239363193511963,0.9622045755386353,0.0,0.4800159931182861,1.0,0.8873917460441589,3.0,16.0,2.0,2.0,0.0,0.1859280616044998,-5.426393032073975
QRILYCJVJCKSDZ-UHFFFAOYSA-N,QRILYCJVJCKSDZ,O=C(NNC(=O)C1CCC1)c1ccc(Cl)cc1,geom_drugs,True,batch6,-5.409672260284424,0.3383294641971588,2.045485019683838,3.260786294937134,2.8417038917541504,0.7917706370353699,1.0,0.8973469734191895,0.7647058963775635,0.0,2.200713634490967,0.0,0.0,3.575421094894409,0.3333626687526703,0.0,0.3142763376235962,0.0,0.0,6.0,18.0,4.0,0.0,0.0,0.1280805170536041,-5.409672260284424
QRIRNYBYOCKQMM-UHFFFAOYSA-N,QRIRNYBYOCKQMM,CC(NC(=S)Nc1c(Br)cccc1OC(F)F)C(C)(C)C,geom_drugs,True,batch6,-4.52471399307251,0.1996313333511352,4.702060699462891,4.8731770515441895,0.5674635767936707,1.0442150831222534,0.8647956252098083,0.7214478254318237,0.523809552192688,2.0,1.9203752279281616,0.0,0.0020888114813715,3.513558149337769,0.0,0.0042815799824893,0.6921547055244446,0.0,0.0,4.0,13.0,2.0,3.0,0.0,0.183790698647499,-4.52471399307251
QRMKXNMMUOELHP-UHFFFAOYSA-N,QRMKXNMMUOELHP,O=C(NCc1ccco1)Nc1ccc(Br)cc1,geom_drugs,True,batch6,-4.91537618637085,0.3570999205112457,2.109689712524414,3.37054705619812,2.3783607482910156,0.7797849178314209,1.0,0.7457547783851624,0.7058823704719543,0.0,2.2825279235839844,0.0,0.0212931931018829,3.4418556690216064,0.0,0.0432137250900268,1.0,0.0,0.0,7.0,14.0,4.0,2.0,0.0,0.1546468585729599,-4.91537618637085
QROBKRLKNXWAFR-UHFFFAOYSA-N,QROBKRLKNXWAFR,O=C(CSCCO)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch6,-3.622236967086792,0.2899617552757263,3.8287320137023926,3.3405065536499023,2.996763229370117,0.8091182708740234,0.9369340538978576,0.6241747736930847,0.5555555820465088,2.0,1.963450312614441,0.0,0.0001045830504153,7.52104377746582,0.4217819273471832,0.0111348628997802,0.1787454485893249,0.0,0.0,7.0,13.0,3.0,2.0,0.0,0.1953243762254715,-3.622236967086792
QRQFMIZSRXZWBW-UHFFFAOYSA-N,QRQFMIZSRXZWBW,CCC1C(C#N)=C(SC)NC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch6,-6.282616138458252,0.2539154291152954,3.04043960571289,4.250263690948486,2.3168904781341553,0.9463225603103638,1.0,1.0,0.7368420958518982,1.0,1.8399407863616943,0.0,0.0,4.708705425262451,0.1238878965377807,0.0,0.5277091264724731,0.0,0.0,7.0,24.0,2.0,2.0,0.0,0.2370704561471939,-6.282616138458252
QRQKSPKJHPMRSQ-UHFFFAOYSA-N,QRQKSPKJHPMRSQ,CC(=O)Nc1nc2c(s1)C(=O)NCC(C)(C)C2,geom_drugs,True,batch6,-4.562088489532471,0.293593168258667,3.36137318611145,4.030439853668213,1.678770661354065,0.7977060675621033,0.8387470841407776,0.5463443398475647,0.5882353186607361,0.0,2.2746193408966064,0.0,0.0,5.555390357971191,0.2660894691944122,0.0,0.6307619214057922,0.0,0.0,5.0,10.0,3.0,2.0,0.1108999997377395,0.1241573765873909,-4.562088489532471
QRRJZHJCGNFNIN-UHFFFAOYSA-O,QRRJZHJCGNFNIN,O=C(CCl)N1CC[NH+](CC(=O)N2CCCC2)CC1,geom_drugs,True,batch6,-6.011151313781738,0.3234256207942962,1.841006636619568,3.2153005599975586,2.67730450630188,0.9083297252655028,1.0,1.0,0.7777777910232544,0.0,2.281205654144287,0.0,0.1094247251749038,2.385925531387329,0.7545928359031677,0.1291424632072448,1.0,0.0,0.0,4.0,26.0,4.0,3.0,0.0,0.1656899452209472,-6.011151313781738
QRWSMZVDUQODIX-UHFFFAOYSA-N,QRWSMZVDUQODIX,Cc1cccc(NC(=O)C2(c3cccs3)CCOCC2)c1,geom_drugs,True,batch6,-4.997874736785889,0.2468442618846893,3.890637159347534,3.6419830322265625,0.7890414595603943,0.9897060990333556,1.0,0.8714034557342529,0.523809552192688,1.0,2.070729970932007,0.0,0.0,4.4059553146362305,0.378538429737091,0.0,0.2302946150302887,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1193524450063705,-4.997874736785889
QSBFJSGDJPITJZ-UHFFFAOYSA-N,QSBFJSGDJPITJZ,Cc1cccc(OCC(=O)Nc2ccccc2F)c1,geom_drugs,True,batch6,-5.01984977722168,0.30579474568367,2.967101812362671,4.076653003692627,2.761568546295166,0.8396846055984497,1.0,0.8973469734191895,0.6315789222717285,0.0,2.2197227478027344,0.0,0.0,4.571694850921631,0.3222838938236236,0.0,0.876410722732544,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.1407750993967056,-5.01984977722168
QSCFTSNMHZWOCY-UHFFFAOYSA-N,QSCFTSNMHZWOCY,CC(C)(C#CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1,geom_drugs,True,batch6,-5.0284743309021,0.2020388841629028,4.873251914978027,4.378895282745361,0.0244244299829006,1.2153692245483398,0.8932783007621765,0.86733478307724,0.4000000059604645,4.0,1.8055059909820557,0.0,0.0415000393986702,5.298654079437256,0.5620744824409485,0.1248086467385292,1.0,0.0,0.0,10.0,14.0,0.0,1.0,0.0,0.1732454299926757,-5.0284743309021
QSCPGBISISMWAN-UHFFFAOYSA-N,QSCPGBISISMWAN,Cc1ccc(C)c(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1,geom_drugs,True,batch6,-5.079314708709717,0.240010604262352,4.7463297843933105,4.59634256362915,0.6968023777008057,1.2656056880950928,1.0,0.8973469734191895,0.3928571343421936,1.0,1.7086741924285889,0.0,0.0,4.030463695526123,0.4373950362205505,0.0,0.2241570502519607,0.0,0.0,9.0,18.0,2.0,1.0,0.0,0.1723714172840118,-5.079314708709717
QSMLNAXTKOOSPZ-UHFFFAOYSA-N,QSMLNAXTKOOSPZ,CC1=NN(C(=O)c2ccco2)C(O)(c2ccccc2)C1,geom_drugs,True,batch6,-4.634213924407959,0.2607592344284057,3.727609395980835,3.8894314765930176,1.1013824939727783,0.8633118271827698,0.8289713263511658,0.59416264295578,0.550000011920929,1.0,1.9290151596069336,0.0,0.0459371693432331,3.535492420196533,0.3713180124759674,0.0472481437027454,0.7619679570198059,0.0,0.0,2.0,10.0,4.0,1.0,0.0805333331227302,0.1897912919521331,-4.634213924407959
QSNOFQKVGKRDJK-UHFFFAOYSA-N,QSNOFQKVGKRDJK,CCOC(=O)c1c(NC(=O)OC)sc2c1CCC2,geom_drugs,True,batch6,-4.825068950653076,0.3194879293441772,1.723713994026184,3.112126588821411,2.7406105995178223,0.8314551711082458,1.0,0.94516521692276,0.8333333134651184,1.0,1.836256980895996,0.0,0.0414950139820575,3.8397836685180664,0.3145288527011871,0.0459660962224006,1.0,0.0,0.0,5.0,17.0,4.0,2.0,0.0617333315312862,0.2436813861131668,-4.825068950653076
QSOXBOWSSRQVSF-UHFFFAOYSA-N,QSOXBOWSSRQVSF,CC(=O)c1sc(NC(=O)c2cccs2)nc1C,geom_drugs,True,batch6,-5.317068099975586,0.350773423910141,1.4921613931655884,2.9259657859802246,2.9173583984375,0.7756272554397583,1.0,0.6679243445396423,0.7647058963775635,0.0,2.4253554344177246,0.0,0.0,1.8289581537246704,0.1743450164794922,0.0,0.743212103843689,0.0,0.0,1.0,11.0,3.0,0.0,0.0,0.1549158692359924,-5.317068099975586
QSXSNZHAFQYIML-UHFFFAOYSA-N,QSXSNZHAFQYIML,CN1C2=C(C#N)C(c3ccccc3)(C(F)(F)F)NC(=O)N2c2ccccc21,geom_drugs,True,batch6,-4.146740436553955,0.1713569313287735,5.762789249420166,6.356386184692383,1.863329291343689,1.0813477039337158,0.7198113203048706,0.7198113203048706,0.2962962985038757,1.0,1.9829670190811155,0.0,0.0005395871121436,6.782777786254883,0.0481675267219543,0.0267162099480628,0.143048956990242,0.0,0.0,2.0,12.0,0.0,0.0,0.0,0.19852876663208,-4.146740436553955
QTMIOKJVXMNHMR-UHFFFAOYSA-N,QTMIOKJVXMNHMR,CN(C)CC1Oc2ccccc2OC1(O)c1ccccc1,geom_drugs,True,batch6,-5.962607383728027,0.2833805680274963,3.2802114486694336,2.7158992290496826,2.046448230743408,0.9583942890167236,1.0,0.8932783007621765,0.6190476417541504,1.0,2.053610324859619,0.0,0.070804663002491,4.915406227111816,0.4328382611274719,0.1477585434913635,0.6105201244354248,1.0,0.9647597074508668,6.0,16.0,3.0,4.0,0.0,0.1267794370651245,-5.962607383728027
QTRIGFJYNKGEIO-UHFFFAOYSA-O,QTRIGFJYNKGEIO,CC(C)C1C(c2ccccc2)[NH2+]C(c2ccccc2)CC1(O)c1ccc(F)cc1,geom_drugs,True,batch6,-5.452056407928467,0.2555894255638122,4.780291557312012,5.50518798828125,1.5818431377410889,1.3589390516281128,1.0,0.8973469734191895,0.3448275923728943,1.0,1.9862152338027952,0.0,0.0346419550478458,4.639199733734131,0.0,0.1162841320037841,0.7233597636222839,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.2352184206247329,-5.452056407928467
QTWYMXFWACWLTP-UHFFFAOYSA-N,QTWYMXFWACWLTP,C=COCCn1c(=N)n(CCC)c2ccccc21,geom_drugs,True,batch6,-4.1355719566345215,0.241442397236824,4.328165531158447,5.412548542022705,2.3288662433624268,0.8655770421028137,0.7811999917030334,0.5504130125045776,0.4444444477558136,0.0,2.1135525703430176,0.0,0.009829668328166,5.0890398025512695,0.1562620401382446,0.0479745231568813,0.7251138091087341,0.0,0.0,7.0,12.0,3.0,1.0,0.0,0.1935339123010635,-4.1355719566345215
QTYAIGBMAJGPIF-UHFFFAOYSA-N,QTYAIGBMAJGPIF,CC(C)CCN1NC2(CCCC(C)C2)NC1=S,geom_drugs,True,batch6,-6.98043155670166,0.2595937550067901,2.3187835216522217,3.645361423492432,2.766068696975708,0.9233261942863464,1.0,1.0,0.7647058963775635,1.0,1.983514666557312,0.0,0.0,2.940177202224731,0.6025345921516418,0.0,0.9018882513046264,0.0,0.0,11.0,24.0,3.0,1.0,0.0,0.3088093101978302,-6.98043155670166
QUHHLCVFCBUKCR-UHFFFAOYSA-N,QUHHLCVFCBUKCR,O=C(NC(=S)Nc1ccccc1Br)c1cccnc1,geom_drugs,True,batch6,-4.927030086517334,0.2806276082992553,1.8488128185272217,3.4595859050750732,2.4212753772735596,0.8678136467933655,1.0,0.6679243445396423,0.6842105388641357,1.0,2.075284242630005,0.0,0.0,2.859470844268799,0.0,0.0,0.7188600897789001,0.0,0.0,2.0,11.0,4.0,2.0,0.0,0.1297058165073394,-4.927030086517334
QVEFXCXSVNLAOA-UHFFFAOYSA-N,QVEFXCXSVNLAOA,CC1(C)CC(=O)C(C=Nc2ccncc2)=C(O)C1,geom_drugs,True,batch6,-6.788386344909668,0.3145749568939209,1.605334758758545,2.8618664741516113,2.636298418045044,0.8255484104156494,1.0,1.0,0.7777777910232544,0.0,2.300417900085449,0.0,0.0,1.0871036052703855,0.7821569442749023,0.0,1.0,0.0,0.0,6.0,22.0,3.0,1.0,0.0318749994039535,0.1255381256341934,-6.788386344909668
QVMRPYMRAVXMIU-UHFFFAOYSA-N,QVMRPYMRAVXMIU,Cc1ccc2c(c1)C(c1ccc(F)cc1)N(C(=O)C1CC1)CC(=O)N2,geom_drugs,True,batch6,-5.073686599731445,0.2394799292087555,4.779282569885254,5.057595729827881,1.3341683149337769,1.0940788984298706,0.9943947792053224,0.8454599976539612,0.4399999976158142,1.0,1.897035837173462,0.0,0.0,5.348121166229248,0.3617904782295227,0.0,0.801897406578064,0.0,0.0,6.0,15.0,2.0,2.0,0.0,0.1994451731443405,-5.073686599731445
QVNLIYAOGCQYRT-UHFFFAOYSA-O,QVNLIYAOGCQYRT,CC1(C)CC2CC(C)(C[NH+]2CC(O)c2ccccc2)C1,geom_drugs,True,batch6,-5.856099605560303,0.2855786681175232,2.5074503421783447,1.896491289138794,2.426645278930664,1.0266666412353516,1.0,1.0,0.75,0.0,2.1418521404266357,0.0,0.0712849870324134,3.2438223361968994,0.4838941991329193,0.0713192224502563,0.5534634590148926,1.0,0.5383694767951965,10.0,25.0,2.0,2.0,0.0,0.1204391941428184,-5.856099605560303
QVYRGXJJSLMXQH-SFHVURJKSA-N,QVYRGXJJSLMXQH,Cc1ccccc1[C@@H](OCCN(C)C)c1ccccc1,geom_drugs,True,batch6,-4.888181209564209,0.2605249285697937,3.4205992221832275,4.431787967681885,1.9642692804336548,0.9965878129005432,1.0,0.9711086750030518,0.550000011920929,0.0,2.121845006942749,0.0,0.0099024530500173,5.875932693481445,0.2236443161964416,0.1186387985944747,0.589394211769104,0.0,0.0,5.0,19.0,1.0,2.0,0.0,0.248932346701622,-4.888181209564209
QWDCGWKYKUJJJY-UHFFFAOYSA-N,QWDCGWKYKUJJJY,Cc1ccc(NC(=O)NC2CCCCC2)cc1Cl,geom_drugs,True,batch6,-5.616030216217041,0.2770955562591553,2.82846999168396,4.203341007232666,2.6360414028167725,0.889060914516449,1.0,0.8333140015602112,0.6666666865348816,1.0,2.012420415878296,0.0,0.0130252921953797,4.6481709480285645,0.2136813402175903,0.0440066084265708,0.6238240599632263,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1408635228872299,-5.616030216217041
QWRLLRFSKOLXRX-URYLYREUSA-N,QWRLLRFSKOLXRX,Cc1cccc(N=N/C(=C\O)C(=O)c2cccs2)c1,geom_drugs,True,batch6,-4.137283802032471,0.2443238049745559,3.637343168258667,2.3718762397766113,1.273185133934021,0.8514121770858765,0.8209277987480164,0.6979365348815918,0.4736842215061188,1.0,1.7058078050613403,0.0,0.0,4.85827112197876,0.4856306612491607,0.0,0.3619234561920166,0.0,0.0,4.0,14.0,2.0,1.0,0.0168333332985639,0.1872717291116714,-4.137283802032471
QWSUTINWEVEFOI-UHFFFAOYSA-N,QWSUTINWEVEFOI,CSc1ccccc1NC(=O)CN1CCCCC1C,geom_drugs,True,batch6,-5.9114580154418945,0.3090614080429077,1.2754769325256348,2.9323692321777344,2.591663360595703,0.9634408354759216,1.0,1.0,0.8947368264198303,0.0,2.1979358196258545,0.0,0.1076413989067077,3.4220969676971436,0.5172585844993591,0.1089770272374153,1.0,0.0,0.0,6.0,25.0,3.0,2.0,0.0,0.1576762050390243,-5.9114580154418945
QWWWIQUREAOGFP-UHFFFAOYSA-N,QWWWIQUREAOGFP,COc1ccc(N=C2C(=O)Nc3c(C)cccc32)cc1,geom_drugs,True,batch6,-7.378611087799072,0.2807247340679168,1.032096266746521,2.5849123001098633,2.7645363807678223,0.867612898349762,1.0,1.0,0.800000011920929,1.0,1.8623638153076172,0.0,0.0,3.131077527999878,0.5081812739372253,0.0,1.0,0.0,0.0,2.0,17.0,4.0,2.0,0.0,0.1594482511281967,-7.378611087799072
QXPOSYFPGYAEHW-UHFFFAOYSA-N,QXPOSYFPGYAEHW,Cc1ccccc1NCc1nnc2n1CCCCC2,geom_drugs,True,batch6,-6.101509094238281,0.2676880359649658,1.2808750867843628,1.1976226568222046,2.5793254375457764,0.8982939124107361,1.0,1.0,0.8947368264198303,1.0,1.8106329441070557,0.0,0.0,3.9619195461273193,0.1832847446203231,0.0,0.2392553985118866,1.0,0.4045150279998779,6.0,24.0,4.0,1.0,0.0,0.1299406886100769,-6.101509094238281
QYADGFZZLAELGI-VOTSOKGWSA-N,QYADGFZZLAELGI,Cc1cc(NC(=O)/C=C/c2ccccc2Cl)no1,geom_drugs,True,batch6,-4.826231002807617,0.3117574155330658,2.99471664428711,3.4613516330718994,1.8445868492126465,0.8050466179847717,0.9327452182769777,0.6719930768013,0.6111111044883728,0.0,2.253605604171753,0.0,0.0,2.914220809936523,0.0,0.0,0.6355785131454468,0.0,0.0,4.0,13.0,4.0,2.0,0.0,0.1729358434677124,-4.826231002807617
QYJDJMZIBQEEEE-AWEZNQCLSA-N,QYJDJMZIBQEEEE,CC(C)CCCN1C(Nc2ccccc2)=NC[C@@H]1C,geom_drugs,True,batch6,-4.017130374908447,0.2674604654312134,3.4532878398895264,3.504047393798828,0.955765664577484,0.9728171825408936,1.0,0.8195165395736694,0.6315789222717285,0.0,2.209089517593384,0.0,0.018552154302597,4.094033241271973,0.2791389524936676,0.0453113280236721,0.7137701511383057,0.0,0.0,8.0,15.0,3.0,0.0,0.0,0.1459079831838607,-4.017130374908447
QYMRQOYIZVHXDX-UHFFFAOYSA-N,QYMRQOYIZVHXDX,COc1cccc(N=CC2=C(O)CCCC2=O)c1,geom_drugs,True,batch6,-6.188663482666016,0.3237570822238922,2.260679244995117,3.498016357421875,2.3101677894592285,0.8118709921836853,1.0,0.8714034557342529,0.6666666865348816,0.0,2.42972469329834,0.0,0.0,1.4419175386428833,0.5848038792610168,0.0,1.0,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1366077661514282,-6.188663482666016
QYNZXQXMPQZCLK-UHFFFAOYSA-N,QYNZXQXMPQZCLK,COc1ccccc1NC(=O)c1csc2c1CCC(C)C2,geom_drugs,True,batch6,-5.462403297424316,0.2574214041233063,3.0247862339019775,4.270866394042969,2.6222548484802246,0.9850035905838012,1.0,1.0,0.6666666865348816,0.0,2.2009975910186768,0.0,0.0,3.78926420211792,0.0,0.0,0.5475407838821411,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.3072187006473541,-5.462403297424316
QYPJPMGJSCSGTN-UHFFFAOYSA-N,QYPJPMGJSCSGTN,O=S(=O)(NCc1ccccn1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch6,-5.399918079376221,0.2863047420978546,0.3401030898094177,1.8061397075653076,3.3073151111602783,0.8771039247512817,1.0,1.0,1.0,0.0,2.1830639839172363,0.0,0.0,2.642736434936523,0.0,0.0,0.8481765985488892,0.0,0.0,4.0,19.0,4.0,0.0,0.0,0.387271374464035,-5.399918079376221
QYYPDECVQIRJMC-UHFFFAOYSA-N,QYYPDECVQIRJMC,CC(=O)c1cccc(NC(=O)c2ccoc2C)c1,geom_drugs,True,batch6,-5.180331230163574,0.3384590148925781,2.2956631183624268,3.408217191696167,2.1455612182617188,0.7915985584259033,1.0,0.9929835200309752,0.7777777910232544,0.0,2.3115499019622803,0.0,0.0,2.9303550720214844,0.0,0.0,0.3830925524234772,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.1918244063854217,-5.180331230163574
QZGUUQDJYIHSRC-UHFFFAOYSA-N,QZGUUQDJYIHSRC,Cn1cnc([N+](=O)[O-])c1Oc1cccc(O)c1,geom_drugs,True,batch6,-7.816601753234863,0.4117199182510376,0.4574200212955475,1.9105446338653564,3.385531425476074,0.6995555758476257,1.0,0.9192217588424684,1.0,1.0,1.7007750272750854,0.0,0.0250144489109516,3.3700032234191895,0.0,0.0503916777670383,0.3205331861972809,0.0,0.0,4.0,17.0,7.0,4.0,0.5070000290870667,0.4697582423686981,-7.816601753234863
QZXACDBVBZFFAT-UHFFFAOYSA-N,QZXACDBVBZFFAT,O=C1CN(C(=O)c2c(F)cccc2F)C(c2ccc(F)cc2)c2cc(F)ccc2N1,geom_drugs,True,batch6,-5.336003303527832,0.2500773072242737,4.214728832244873,5.080357551574707,1.7766095399856567,1.194666624069214,1.0,0.9946199655532836,0.4666666686534881,0.0,2.362358570098877,0.0,0.0,4.0006513595581055,0.1971086412668228,0.0,1.0,0.0,0.0,6.0,18.0,2.0,0.0,0.0,0.3813168406486511,-5.336003303527832
QZYGBEBLMHIZKX-UHFFFAOYSA-N,QZYGBEBLMHIZKX,Cc1csc(=N)n1CC(=O)N1CCc2ccccc21,geom_drugs,True,batch6,-7.21035623550415,0.298538476228714,0.9417006969451904,2.3524863719940186,2.9363906383514404,0.8686738610267639,1.0,1.0,0.8947368264198303,1.0,2.0786566734313965,0.0,0.0407230779528617,5.306980133056641,0.3655920028686523,0.1235487833619117,0.650381326675415,0.0,0.0,6.0,26.0,3.0,1.0,0.0,0.1761536449193954,-7.21035623550415
RADGYDQYKGFPSQ-UHFFFAOYSA-N,RADGYDQYKGFPSQ,COc1ccc(Cc2c(C)nc(N)nc2Cl)cc1,geom_drugs,True,batch6,-6.628281116485596,0.2898332178592682,1.9593379497528076,1.1945462226867676,2.142197847366333,0.8330322504043579,1.0,1.0,0.8888888955116272,2.0,1.9117043018341064,0.0,0.0,2.848170518875122,0.0,0.0,0.8224214315414429,0.0,0.0,9.0,20.0,3.0,2.0,0.0128750000149011,0.2492555975914001,-6.628281116485596
RAENUTNLNRSMGM-UHFFFAOYSA-N,RAENUTNLNRSMGM,Cc1cccc(NC(=S)NN2CCN(C)CC2)c1C,geom_drugs,True,batch6,-4.908542633056641,0.2988484501838684,2.6752476692199707,3.707622766494751,2.6157782077789307,0.9562724232673644,1.0,0.7020052075386047,0.5789473652839661,1.0,2.019681692123413,0.0,0.1043004617094993,2.11966609954834,0.9025681018829346,0.1396383792161941,0.9360812902450562,1.0,0.7450340390205383,6.0,16.0,4.0,2.0,0.0,0.0857110247015953,-4.908542633056641
RAKNVXNDFBGSEL-HEEUSZRZSA-N,RAKNVXNDFBGSEL,CCN1CCCCC(=N/O)/C(=N/O)CCCC1,geom_drugs,True,batch6,-5.408341884613037,0.2973483204841614,0.4486042261123657,2.0176761150360107,3.2732622623443604,0.8759856820106506,1.0,1.0,1.0,1.0,1.9836454391479492,0.0,0.0456469729542732,1.741283893585205,0.4290246367454529,0.0777035057544708,1.0,0.0,0.0,16.0,33.0,5.0,3.0,0.1403333395719528,0.3164792060852051,-5.408341884613037
RAOFYCVFKQOOOJ-NVNXTCNLSA-N,RAOFYCVFKQOOOJ,Cc1ccc(C(=O)N/N=C\c2sccc2C)cn1,geom_drugs,True,batch6,-4.509626865386963,0.2842676937580108,3.6983642578125,2.1903634071350098,1.2162176370620728,0.8248028755187988,0.8768365383148193,0.6719930768013,0.5555555820465088,0.0,2.1650550365448,0.0,0.0,2.6387686729431152,0.6306427717208862,0.0,0.3167235553264618,1.0,0.8824530243873596,8.0,13.0,3.0,0.0,0.0,0.1384655088186264,-4.509626865386963
RARZFUFPUFBUEE-UHFFFAOYSA-N,RARZFUFPUFBUEE,CCc1cc(=O)oc2c(C)c(O)c(CN(C)C)cc12,geom_drugs,True,batch6,-5.186901092529297,0.2734758257865906,4.59597110748291,5.013315677642822,1.1770461797714231,0.8915555477142334,0.9928765296936036,0.8235852122306824,0.5263158082962036,1.0,1.788574457168579,0.0,0.0111374678090214,5.563697338104248,0.1403404027223587,0.0900377035140991,0.3214258551597595,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.1120715588331222,-5.186901092529297
RATIPJMPZWUPQH-UHFFFAOYSA-N,RATIPJMPZWUPQH,Cc1ccccc1C(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccc(F)cc1,geom_drugs,True,batch6,-4.879022121429443,0.1960799694061279,5.402637958526611,5.308570861816406,0.3128102421760559,1.2190107107162476,0.7841595411300659,0.6967204213142395,0.3103448152542114,0.0,2.1337502002716064,0.0,0.0,7.638541698455811,0.0580473244190216,0.0,0.0958882570266723,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.1844195872545242,-4.879022121429443
RAYHZJDAQXPXQL-UHFFFAOYSA-N,RAYHZJDAQXPXQL,O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN2CCCC2C1,geom_drugs,True,batch6,-6.417147636413574,0.3032038509845733,0.2926456034183502,1.4588127136230469,3.2427995204925537,1.0203297138214111,1.0,1.0,0.9047619104385376,0.0,2.2617640495300293,0.0,0.1094666421413421,3.878324508666992,0.5251986980438232,0.1228115335106849,0.4697159826755523,0.0,0.0,12.0,23.0,4.0,1.0,0.0,0.5676525235176086,-6.417147636413574
RBANQTNMICYSAA-UHFFFAOYSA-N,RBANQTNMICYSAA,CCCc1ccc(-c2c(C)sc(N)c2C#N)cc1,geom_drugs,True,batch6,-4.597066402435303,0.2769325077533722,4.269741535186768,4.976562023162842,1.6262531280517578,0.8699067831039429,0.949233889579773,0.949233889579773,0.5,0.0,2.3576395511627197,0.0,0.0,9.997184753417969,0.0083326725289225,0.0,0.2333239614963531,0.0,0.0,6.0,20.0,0.0,0.0,0.0,0.1997480988502502,-4.597066402435303
RBAUEERURLKYPQ-UHFFFAOYSA-N,RBAUEERURLKYPQ,COCC(=O)Nc1cc(OC)c(Cl)cc1OC,geom_drugs,True,batch6,-5.454195499420166,0.3129543364048004,3.535056829452514,4.5714497566223145,2.4653635025024414,0.7985950112342834,0.9588088393211364,0.7595522999763489,0.6470588445663452,1.0,1.911496639251709,0.0,0.0,6.422260761260986,0.1350741237401962,0.0,0.3459294438362121,0.0,0.0,7.0,14.0,3.0,3.0,0.0,0.1517274975776672,-5.454195499420166
RBIMWMYKQANNSX-UHFFFAOYSA-N,RBIMWMYKQANNSX,CC(CCc1ccccc1)NC(=O)c1ccco1,geom_drugs,True,batch6,-5.486616611480713,0.2918614149093628,3.215731143951416,4.306407451629639,2.976917028427124,0.8464516401290894,1.0,1.0,0.6111111044883728,1.0,1.893628716468811,0.0,0.0,6.418193340301514,0.0663821175694465,0.0,0.7585850954055786,0.0,0.0,5.0,23.0,1.0,0.0,0.0,0.1524626612663269,-5.486616611480713
RBROYMGARYVJQW-UHFFFAOYSA-N,RBROYMGARYVJQW,CCn1ncc(C(=O)Nc2cccc(Cl)c2)c1C,geom_drugs,True,batch6,-5.509507656097412,0.3077059090137481,1.8771134614944456,3.4948270320892334,2.4018490314483643,0.8365017771720886,1.0,0.9711086750030518,0.7777777910232544,0.0,2.182098865509033,0.0,0.0,3.384124517440796,0.0,0.0,0.4669904410839081,0.0,0.0,7.0,17.0,4.0,1.0,0.0,0.1548346579074859,-5.509507656097412
RBUQOXOWGCJNGY-UHFFFAOYSA-N,RBUQOXOWGCJNGY,CCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O,geom_drugs,True,batch6,-5.685662269592285,0.3281954824924469,3.199681282043457,3.7481534481048584,1.5546716451644895,0.8032687902450562,1.0,0.8195165395736694,0.7222222089767456,1.0,1.8133745193481443,0.0,0.0185481961816549,2.207559108734131,0.0,0.0474536940455436,0.5815140604972839,0.0,0.0,3.0,15.0,4.0,2.0,0.0545333325862884,0.1490724682807922,-5.685662269592285
RBVKZQQWYVNRMV-UHFFFAOYSA-N,RBVKZQQWYVNRMV,Cn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch6,-5.602519512176514,0.3249874711036682,2.8011434078216553,3.558842658996582,1.5785781145095823,0.7962437272071838,1.0,0.7935730814933777,0.6842105388641357,1.0,2.067403793334961,0.0,0.0,4.216795921325684,0.4138787686824798,0.0,0.6969131231307983,0.0,0.0,5.0,14.0,4.0,3.0,0.0597777776420116,0.1525638103485107,-5.602519512176514
RCKITQMOQFLRBI-UHFFFAOYSA-N,RCKITQMOQFLRBI,COC(=O)c1sccc1NC(=S)N1CCCCC1C,geom_drugs,True,batch6,-4.947088718414307,0.2718585133552551,4.102575778961182,3.981745481491089,0.7211133241653442,0.939555525779724,1.0,0.8276538848876953,0.5263158082962036,0.0,2.1094295978546143,0.0,0.014291513711214,5.386499881744385,0.6569620966911316,0.0472220703959465,0.8066951036453247,0.0,0.0,7.0,19.0,2.0,3.0,0.0,0.1896494477987289,-4.947088718414307
RDADODNFYNKDIY-UHFFFAOYSA-N,RDADODNFYNKDIY,S=C(Nc1ccc2c(c1)OCCO2)Nc1ccccc1Cl,geom_drugs,True,batch6,-5.66765832901001,0.2547906339168548,3.8449184894561768,4.733099460601807,2.348702907562256,0.942336916923523,1.0,0.7716982960700989,0.5714285969734192,1.0,1.8606610298156736,0.0,0.0,5.624906063079834,0.1829493045806884,0.0,0.8287695646286011,0.0,0.0,5.0,15.0,3.0,3.0,0.0,0.1647078245878219,-5.66765832901001
RDTRBMIBTMVFJD-UHFFFAOYSA-N,RDTRBMIBTMVFJD,O=C(NC(=S)Nc1ccccc1)c1csnn1,geom_drugs,True,batch6,-4.70261812210083,0.3694588243961334,1.320099949836731,1.4428904056549072,2.375815153121948,0.7514838576316833,0.9974106550216676,0.4944573938846588,0.7647058963775635,0.0,2.2935800552368164,0.0,0.0,2.049288272857666,0.1598112285137176,0.0,0.7948097586631775,0.0,0.0,0.0,8.0,5.0,2.0,0.1151666641235351,0.152129128575325,-4.70261812210083
RELYFPCUSSMMOR-UHFFFAOYSA-N,RELYFPCUSSMMOR,CN=C(c1ccc(C)cc1)n1c(=S)nc(-c2ccc(C)cc2)n(C)c1=S,geom_drugs,True,batch6,-4.815931797027588,0.2504419088363647,4.9962873458862305,3.954050302505493,-0.1310225576162338,1.2217921018600464,1.0,0.8973469734191895,0.4230769276618957,0.0,2.2170536518096924,0.0,0.000899494101759,7.795715808868408,0.4090601205825805,0.1766602545976638,0.361767053604126,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.1432679593563079,-4.815931797027588
RERMVHIIQQLNSM-UHFFFAOYSA-N,RERMVHIIQQLNSM,CC1(C)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,geom_drugs,True,batch6,-5.253076553344727,0.2904132604598999,4.307590007781982,4.5210490226745605,1.259535312652588,0.8407741785049438,0.9353557229042052,0.7676295638084412,0.6000000238418579,1.0,1.7700273990631104,0.0,0.0253886897116899,4.852667808532715,0.3269630074501037,0.0502560772001743,0.812126636505127,0.0,0.0,3.0,13.0,3.0,3.0,0.2924999892711639,0.1313678473234176,-5.253076553344727
REWHYLVENNUJRP-UHFFFAOYSA-N,REWHYLVENNUJRP,O=C(C1CC1)N1CCN(c2ccc(O)cc2)CC1,geom_drugs,True,batch6,-6.219364166259766,0.3036892414093017,0.4404866099357605,1.909959316253662,3.2413525581359863,0.8432688117027283,1.0,1.0,0.9444444179534912,0.0,2.2657711505889893,0.0,0.0,4.595569133758545,0.7574982047080994,0.0,0.6494267582893372,0.0,0.0,8.0,26.0,4.0,2.0,0.0,0.1991865783929824,-6.219364166259766
REZKDIKSEAMYQF-UHFFFAOYSA-N,REZKDIKSEAMYQF,CC1(C)CC2(CC(c3ccccc3)c3ccc(O)cc3O2)NC(=S)N1,geom_drugs,True,batch6,-5.178844928741455,0.2245821505784988,4.8490190505981445,5.356042385101318,1.66246497631073,1.1492186784744265,0.8973469734191895,0.8973469734191895,0.3600000143051147,0.0,2.2404606342315674,0.0,0.0,9.094803810119627,0.1428758651018142,0.0,0.7412502765655518,0.0,0.0,3.0,18.0,0.0,0.0,0.0,0.2180990874767303,-5.178844928741455
RFAXXUJZUNYLTE-UHFFFAOYSA-N,RFAXXUJZUNYLTE,CCCC(=O)NC(=S)Nc1ccccc1OC,geom_drugs,True,batch6,-4.522340774536133,0.2898594439029693,3.8854691982269287,2.5903046131134033,0.9944993853569032,0.8238279819488525,0.9766618609428406,0.7457547783851624,0.6470588445663452,2.0,1.9951229095458984,0.0,0.0,5.424643516540527,0.9107516407966614,0.0,0.058452270925045,2.0,1.9313455820083616,9.0,14.0,2.0,3.0,0.0,0.1589804887771606,-4.522340774536133
RFGPDLUKSKOFES-XJABCFGWSA-N,RFGPDLUKSKOFES,Cc1cccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)n1,geom_drugs,True,batch6,-5.603516578674316,0.251806229352951,3.098181962966919,4.347723960876465,2.43807601928711,1.2435842752456665,1.0,1.0,0.6296296119689941,1.0,2.0396785736083984,0.0,0.0261913426220417,5.103886127471924,0.0,0.1296413093805313,0.2638436555862427,0.0,0.0,8.0,26.0,3.0,1.0,0.0,0.1900451630353927,-5.603516578674316
RFHQLFNFLXWVOZ-UHFFFAOYSA-N,RFHQLFNFLXWVOZ,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCOCC1,geom_drugs,True,batch6,-5.251858234405518,0.2023956775665283,5.316137313842773,5.151394844055176,0.7459611296653748,1.064200758934021,0.8429226875305176,0.7554835677146912,0.4166666567325592,1.0,1.7425249814987185,0.0,0.0,4.872183799743652,0.5328707695007324,0.0,0.6667959690093994,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.2264923900365829,-5.251858234405518
RFORWCTVSFTKHL-UHFFFAOYSA-N,RFORWCTVSFTKHL,O=C(C(=O)N1CCCc2ccccc21)c1c[nH]c2ccccc12,geom_drugs,True,batch6,-4.396360874176025,0.2574908435344696,3.565805435180664,4.2841877937316895,1.5323246717453003,0.9844588041305542,1.0,0.8932783007621765,0.5652173757553101,0.0,2.308748245239258,0.0,0.0,5.304866313934326,0.1592577993869781,0.0,0.6160826086997986,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.2735960781574249,-4.396360874176025
RFRFDCULURPQDK-UHFFFAOYSA-N,RFRFDCULURPQDK,CC(NC(=O)c1cccc(Cl)c1)C1CC2CCC1C2,geom_drugs,True,batch6,-5.988032341003418,0.2567953765392303,2.9448299407958984,2.119330406188965,2.740107774734497,0.9338781237602234,1.0,1.0,0.6315789222717285,1.0,2.009122848510742,0.0,0.0,3.003497362136841,0.644043505191803,0.0,0.3832373321056366,1.0,0.9800820350646972,11.0,25.0,2.0,1.0,0.0,0.1481032818555832,-5.988032341003418
RFWPEAVIJPPOEL-UHFFFAOYSA-N,RFWPEAVIJPPOEL,Cc1ccccc1NC(=O)CCOc1ccccc1,geom_drugs,True,batch6,-4.844914436340332,0.286381721496582,2.2708606719970703,3.2538673877716064,2.8336446285247803,0.87693190574646,1.0,1.0,0.6842105388641357,0.0,2.258258581161499,0.0,0.0,3.5933585166931152,0.0,0.0,0.1818339526653289,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.1896156221628189,-4.844914436340332
RFZNNYDZZMSUGK-UKTHLTGXSA-N,RFZNNYDZZMSUGK,Cc1ccc(N=C2NC(=O)/C(=C\c3cccs3)S2)cc1,geom_drugs,True,batch6,-6.067377090454102,0.2656820118427276,1.2206475734710691,2.1514503955841064,3.1526591777801514,0.9039139747619628,1.0,0.7416861057281494,0.699999988079071,1.0,2.027655601501465,0.0,0.0,1.375776767730713,0.6138328313827515,0.0,1.0,0.0,0.0,0.0,12.0,3.0,1.0,0.0,0.1381037980318069,-6.067377090454102
RGENIWFEBVGBLW-UHFFFAOYSA-N,RGENIWFEBVGBLW,Cc1ccccc1OCC(=O)Nc1ccncc1,geom_drugs,True,batch6,-5.605212688446045,0.3314278125762939,2.1433522701263428,3.3048315048217773,2.7573065757751465,0.8010895848274231,1.0,0.8973469734191895,0.6666666865348816,0.0,2.1461021900177,0.0,0.0,3.5103418827056885,0.4393276572227478,0.0,0.4995511472225189,0.0,0.0,7.0,18.0,3.0,2.0,0.0,0.210022747516632,-5.605212688446045
RGGHUCUNRGNTOA-UHFFFAOYSA-N,RGGHUCUNRGNTOA,CC1=CC(C)(C)NC(=S)N1NC(=O)c1ccccc1Cl,geom_drugs,True,batch6,-7.238959312438965,0.2514084279537201,1.303482174873352,1.3724086284637451,2.7922675609588623,0.9589964151382446,1.0,1.0,0.8999999761581421,1.0,1.7450923919677734,0.0,0.0,1.8417251110076904,0.341012954711914,0.0,1.0,0.0,0.0,5.0,18.0,4.0,1.0,0.0,0.5743165016174316,-7.238959312438965
RGMHQYBQSMZQDI-UHFFFAOYSA-N,RGMHQYBQSMZQDI,CCN1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1,geom_drugs,True,batch6,-4.768120765686035,0.2608464062213897,3.786678552627563,4.033815383911133,1.3267558813095093,0.9891326427459716,1.0,1.0,0.523809552192688,0.0,2.2250425815582275,0.0,0.0087419738993048,5.715542316436768,0.0,0.0850527510046958,0.9988966584205629,0.0,0.0,11.0,24.0,2.0,1.0,0.0,0.1171092242002487,-4.768120765686035
RHAQOXUKVFBJJB-UHFFFAOYSA-N,RHAQOXUKVFBJJB,CNC(=O)c1nc(C)n(-c2ccc(Cl)cc2Cl)n1,geom_drugs,True,batch6,-6.784974098205566,0.3099061846733093,1.048220157623291,1.5725035667419434,3.3771021366119385,0.8174910545349121,1.0,1.0,0.8333333134651184,1.0,1.845942497253418,0.0,0.0,3.817643880844116,0.6054296493530273,0.0,0.270052045583725,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.184333324432373,-6.784974098205566
RHBFNKIZGBUTMH-LHHJGKSTSA-N,RHBFNKIZGBUTMH,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)C1CC1,geom_drugs,True,batch6,-4.029223442077637,0.3175444304943084,2.381146192550659,3.799010753631592,2.651217222213745,0.8210179209709167,1.0,0.8714034557342529,0.7058823704719543,0.0,2.4707672595977783,0.0,0.0,1.7170557975769043,0.4995132088661194,0.0,1.0,0.0,0.0,4.0,17.0,3.0,0.0,0.0211249999701976,0.1209221854805946,-4.029223442077637
RHCKQOQKLQGVDH-UHFFFAOYSA-N,RHCKQOQKLQGVDH,COc1ccc(Br)cc1C(=O)Nc1cccc(C)c1C,geom_drugs,True,batch6,-5.034240245819092,0.2651029825210571,0.3821954429149627,1.3976837396621704,3.273688316345215,0.9409605860710144,1.0,1.0,0.8999999761581421,0.0,2.131154775619507,0.0,0.0,1.4396848678588867,0.5629773736000061,0.0,0.7311313152313232,0.0,0.0,7.0,24.0,3.0,2.0,0.0,0.1336124986410141,-5.034240245819092
RHTXCFRIEYHAHM-UHFFFAOYSA-N,RHTXCFRIEYHAHM,Cc1nccn1CC(O)COc1ccccc1,geom_drugs,True,batch6,-6.054410457611084,0.3279252648353576,1.830349683761597,3.205871343612671,2.668205499649048,0.7932616472244263,1.0,1.0,0.8235294222831726,1.0,2.0815370082855225,0.0,0.0015900877770036,7.233493804931641,0.0,0.1857133954763412,0.2890166938304901,0.0,0.0,8.0,21.0,3.0,2.0,0.0,0.3228054940700531,-6.054410457611084
RHYDGEPXWCXHQD-FMIVXFBMSA-N,RHYDGEPXWCXHQD,N#C/C(=C\c1ccc(O)cc1)C(=O)N1CCCC1,geom_drugs,True,batch6,-5.059698104858398,0.2991067469120025,3.0869641304016113,3.94788122177124,2.1079835891723633,0.8102652430534363,0.9369208812713624,0.7935730814933777,0.6111111044883728,1.0,1.9635024070739744,0.0,0.0,3.5824661254882812,0.1872278004884719,0.0,0.2195330262184143,1.0,0.3771168291568756,7.0,14.0,2.0,2.0,0.0360833331942558,0.2309535890817642,-5.059698104858398
RICABULQKIARKN-UHFFFAOYSA-N,RICABULQKIARKN,COc1ccccc1NC(=O)C1(c2ccccc2)CCCC1,geom_drugs,True,batch6,-5.027230262756348,0.2437254041433334,3.2401230335235596,4.062912940979004,1.7757587432861328,1.0233691930770874,1.0,0.9711086750030518,0.5909090638160706,1.0,1.950671672821045,0.0,0.0,3.960356950759888,0.3274833559989929,0.0,0.1700981706380844,0.0,0.0,10.0,19.0,3.0,2.0,0.0,0.2880125939846039,-5.027230262756348
RIJJTQHJNMVQAC-UHFFFAOYSA-N,RIJJTQHJNMVQAC,O=S1(=O)CCC(NC(=S)N2CCCCCC2)C1,geom_drugs,True,batch6,-6.407185077667236,0.2858833968639374,2.7682816982269287,4.017637729644775,2.05367374420166,0.8780502080917358,1.0,0.927359104156494,0.6470588445663452,0.0,2.24259877204895,0.0,0.0,3.264299154281616,0.4524844288825989,0.0,0.8320493102073669,0.0,0.0,8.0,21.0,2.0,2.0,0.0,0.2911826968193054,-6.407185077667236
RIMCVMYTXGEVLC-UHFFFAOYSA-N,RIMCVMYTXGEVLC,NC(=S)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,geom_drugs,True,batch6,-4.633737087249756,0.231114849448204,5.177077293395996,3.982001543045044,-0.2784246206283569,0.8371326327323914,0.7705722451210022,0.39475217461586,0.4285714328289032,2.0,1.9833835363388064,0.0,0.0025505332741886,5.707540988922119,0.7782374620437622,0.0122833270579576,0.8067212700843811,1.0,0.9746841192245485,6.0,6.0,3.0,1.0,0.0893749967217445,0.1547435224056244,-4.633737087249756
RINXBNZAFMQYHM-UHFFFAOYSA-N,RINXBNZAFMQYHM,CSC1=C(C#N)C(CC(C)C)C2=C(CCCC2=O)N1,geom_drugs,True,batch6,-5.601687908172607,0.2436110973358154,2.7768259048461914,3.409942150115967,1.6714330911636353,0.947756290435791,1.0,1.0,0.8421052694320679,2.0,1.754294753074646,0.0,0.0,4.089176654815674,0.6650176644325256,0.0,1.0,0.0,0.0,9.0,26.0,2.0,2.0,0.0,0.1596610993146896,-5.601687908172607
RIQNQQSKMYSPHS-UHFFFAOYSA-N,RIQNQQSKMYSPHS,COc1cc(NC(=S)N2CCCCC2C)c(OC)cc1Cl,geom_drugs,True,batch6,-5.041918754577637,0.2189930528402328,4.276323318481445,4.373935699462891,0.7171322107315063,1.0490895509719849,0.9069218635559082,0.7336087822914124,0.523809552192688,1.0,2.0406508445739746,0.0,0.0,5.975801944732666,0.2864300012588501,0.0,0.121477872133255,0.0,0.0,6.0,13.0,3.0,4.0,0.0,0.1293770223855972,-5.041918754577637
RITAQUDKGCYTMA-UHFFFAOYSA-N,RITAQUDKGCYTMA,OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccc(Cl)cc32)CC1,geom_drugs,True,batch6,-4.5799078941345215,0.2637626230716705,3.8097445964813232,2.97768235206604,1.556269645690918,1.2557132244110107,1.0,1.0,0.4615384638309479,1.0,1.805728554725647,0.0,0.0527743175625801,2.976691246032715,0.2794901430606842,0.1068727150559425,0.3900796771049499,0.0,0.0,13.0,24.0,3.0,2.0,0.0,0.1106746420264244,-4.5799078941345215
RIYUXTHRAZAIHG-UHFFFAOYSA-N,RIYUXTHRAZAIHG,COc1ccc(Cl)cc1NC(=O)CC1CCCC1,geom_drugs,True,batch6,-4.928638458251953,0.2320746034383773,4.344265460968018,5.167421340942383,1.562019109725952,0.8782222270965576,0.8250696659088135,0.6817218661308289,0.5555555820465088,1.0,1.7481400966644287,0.0,0.0,5.379916191101074,0.340446263551712,0.0,0.7912510633468628,0.0,0.0,1.0,11.0,2.0,1.0,0.0,0.1405860334634781,-4.928638458251953
RJAKEDBOIDYDFZ-UHFFFAOYSA-N,RJAKEDBOIDYDFZ,Cc1cccc(NC2=C(Cl)C(=O)OC2OC(C)C)c1,geom_drugs,True,batch6,-5.214876174926758,0.2701462805271148,3.3576819896698,4.028167247772217,1.6132956743240356,0.8934193253517151,1.0,0.9970521926879884,0.6315789222717285,1.0,1.923622965812683,0.0,0.0013898443430662,6.562437534332275,0.2936323881149292,0.0469383895397186,0.2976360023021698,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1554546952247619,-5.214876174926758
RJBBTKDXDVYSIE-UHFFFAOYSA-N,RJBBTKDXDVYSIE,O=C(c1cccc(Cl)c1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,-5.830003261566162,0.2585251033306122,1.6387602090835571,2.915891647338867,2.452636241912842,0.955526888370514,1.0,1.0,0.761904776096344,1.0,1.9378970861434937,0.0,0.0143789928406476,5.689785480499268,0.2491872906684875,0.1354596316814422,1.0,0.0,0.0,1.0,25.0,3.0,1.0,0.0,0.1805574744939804,-5.830003261566162
RJOALAAJAFNSIT-UHFFFAOYSA-N,RJOALAAJAFNSIT,CC1(C)Cc2cccc(C(=O)NCc3ccco3)c2O1,geom_drugs,True,batch6,-4.8218255043029785,0.2787339389324188,2.7327187061309814,3.860151529312134,2.459109306335449,0.8954838514328003,1.0,0.8932783007621765,0.699999988079071,0.0,2.3856446743011475,0.0,0.0,3.2510385513305664,0.4562309980392456,0.0,0.5467399954795837,0.0,0.0,5.0,16.0,4.0,3.0,0.0,0.1609692871570587,-4.8218255043029785
RJOFETVTTFFSRA-UHFFFAOYSA-N,RJOFETVTTFFSRA,O=C(NCc1ccccc1Cl)NC(=O)c1ccccc1,geom_drugs,True,batch6,-6.120481014251709,0.2697409987449646,4.265791416168213,4.360993385314941,1.6003572940826416,0.896114706993103,1.0,0.8333140015602112,0.550000011920929,2.0,2.0270538330078125,0.0,0.0249874554574489,4.684051036834717,0.3914042115211487,0.0433356612920761,0.2778366208076477,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.2824869453907013,-6.120481014251709
RJOUHGWLHPOQSA-UHFFFAOYSA-N,RJOUHGWLHPOQSA,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,geom_drugs,True,batch6,-6.278264045715332,0.2757869958877563,1.687740921974182,2.9594593048095703,2.862996816635132,0.9547240138053894,1.0,1.0,0.7894737124443054,0.0,2.287073850631714,0.0,0.0301749296486377,4.591310977935791,0.0,0.0979145541787147,0.6906806826591492,0.0,0.0,7.0,26.0,3.0,0.0,0.0,0.2415048629045486,-6.278264045715332
RJQJKCVREFCPDO-UHFFFAOYSA-N,RJQJKCVREFCPDO,COc1cc2c(cc1NC(=O)c1ccco1)CCCC2,geom_drugs,True,batch6,-6.006018161773682,0.2692020237445831,3.5339910984039307,4.555049419403076,2.4984142780303955,0.8942508697509766,1.0,1.0,0.6000000238418579,1.0,2.0152156352996826,0.0,0.0,6.517123222351074,0.0,0.0,0.0990946665406227,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.1441157609224319,-6.006018161773682
RJZQXZPRWWWLFS-UHFFFAOYSA-O,RJZQXZPRWWWLFS,CC[NH+](CC)CCN1C(=O)Cn2c(C)c(C)c3cccc1c32,geom_drugs,True,batch6,-5.186225414276123,0.2611083984375,3.680177688598633,4.8343915939331055,2.236285448074341,1.0691325664520264,1.0,1.0,0.5909090638160706,0.0,2.1515605449676514,0.0,0.0213450863957405,2.1025848388671875,0.0,0.057687971740961,1.0,0.0,0.0,5.0,27.0,3.0,2.0,0.0,0.2665479481220245,-5.186225414276123
RKCBXEYWULMGSE-UHFFFAOYSA-N,RKCBXEYWULMGSE,CC1(C(=O)Nc2ccc3c(c2)OCCO3)CC1(Cl)Cl,geom_drugs,True,batch6,-5.559496879577637,0.2748888731002807,2.5293405055999756,4.0441813468933105,2.408012866973877,0.8803154230117798,1.0,0.8454599976539612,0.6842105388641357,1.0,2.0693368911743164,0.0,0.0,4.897924900054932,0.2882330119609833,0.0,0.8233653903007507,0.0,0.0,4.0,15.0,4.0,3.0,0.0,0.1245017647743225,-5.559496879577637
RKKFPWHJZPVWHQ-UHFFFAOYSA-N,RKKFPWHJZPVWHQ,Cc1ccc(NC(=S)NCc2ccco2)c(C)c1,geom_drugs,True,batch6,-5.870243072509766,0.2828446626663208,1.2696999311447144,1.4874950647354126,2.734572410583496,0.8633118271827698,1.0,1.0,0.8333333134651184,1.0,1.9393378496170044,0.0,0.0,0.933205246925354,0.8855961561203003,0.0,1.0,1.0,0.4502206444740295,9.0,21.0,3.0,3.0,0.0,0.239665001630783,-5.870243072509766
RKQADKJEAHNBPK-UHFFFAOYSA-N,RKQADKJEAHNBPK,Fc1ccccc1N1CCN(CC2CCCCC2)CC1,geom_drugs,True,batch6,-7.05180549621582,0.2982405424118042,2.259901762008667,3.4253578186035156,2.882232904434204,0.9887598752975464,1.0,1.0,0.699999988079071,0.0,2.3679845333099365,0.0,0.0917407274246215,4.05504035949707,0.452850878238678,0.1101386323571205,1.0,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.1844816356897354,-7.05180549621582
RKZGQXIFYSJQIR-UHFFFAOYSA-N,RKZGQXIFYSJQIR,CC1Oc2ccccc2OC1C(=O)Nc1nccs1,geom_drugs,True,batch6,-6.014469623565674,0.3041118681430816,2.380072832107544,1.6328089237213137,2.647278308868408,0.8262652158737183,1.0,0.9711086750030518,0.7368420958518982,1.0,1.9564813375473025,0.0,0.0,2.7848961353302,0.6389800310134888,0.0,0.3569061458110809,1.0,0.98243510723114,8.0,19.0,4.0,2.0,0.006000000052154,0.1544632315635681,-6.014469623565674
RKZQNDSKKYMCBA-IZZDOVSWSA-N,RKZQNDSKKYMCBA,O=S(=O)(/C=C/c1ccccc1)N1CCNCC1,geom_drugs,True,batch6,-6.6570892333984375,0.3363251090049743,1.5687257051467896,1.236535668373108,2.366725444793701,0.814365565776825,1.0,0.8754721879959106,0.7647058963775635,0.0,2.415642261505127,0.0,0.0317563898861408,5.066709518432617,0.166456252336502,0.1517739593982696,0.2016725689172744,0.0,0.0,4.0,19.0,4.0,0.0,0.0,0.1014320626854896,-6.6570892333984375
RLAAMGKVLHSFND-UHFFFAOYSA-N,RLAAMGKVLHSFND,CC(NC(=O)c1cccs1)C(S)c1ccccc1,geom_drugs,True,batch6,-5.5952558517456055,0.2832833230495453,1.3856406211853027,2.9006757736206055,2.7814369201660156,0.8840717077255249,1.0,0.94516521692276,0.7777777910232544,0.0,2.243078231811523,0.0,0.0,2.224320650100708,0.0,0.0,0.8288259506225586,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1469216346740722,-5.5952558517456055
RLHKORHHVTXTDX-UHFFFAOYSA-N,RLHKORHHVTXTDX,O=C(Nc1ccccc1)c1ccc2c(c1)OCCCO2,geom_drugs,True,batch6,-6.079302787780762,0.278691291809082,3.321931838989258,4.249024868011475,2.896580934524536,0.8718852996826172,1.0,0.9711086750030518,0.6499999761581421,1.0,1.976804256439209,0.0,0.0,5.074373245239258,0.2458952069282531,0.0,0.7642147541046143,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.145285278558731,-6.079302787780762
RLKRPCFZEODPFJ-UHFFFAOYSA-N,RLKRPCFZEODPFJ,CC(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl,geom_drugs,True,batch6,-5.648378849029541,0.3547857701778412,1.943054676055908,3.1343512535095215,2.8899707794189453,0.7705519795417786,1.0,0.8811323046684265,0.8235294222831726,0.0,2.23323655128479,0.0,0.0,3.41152024269104,0.2469669878482818,0.0,0.2965089678764343,1.0,0.5597761273384094,4.0,15.0,3.0,2.0,0.1843000054359436,0.3587903678417206,-5.648378849029541
RLMVWMMBYOFXIV-UHFFFAOYSA-N,RLMVWMMBYOFXIV,CNC(=S)Nc1ccc(Cc2ccncc2)cc1,geom_drugs,True,batch6,-5.789103984832764,0.2987622618675232,0.6893467307090759,2.108905792236328,2.923685312271118,0.8520143628120422,1.0,1.0,0.7777777910232544,0.0,2.118983030319214,0.0,0.0,3.053234815597534,0.6602358222007751,0.0,0.6010653376579285,1.0,0.2524269819259643,6.0,20.0,1.0,2.0,0.0,0.1593213975429535,-5.789103984832764
RLSOWXJJZQEWFN-UHFFFAOYSA-N,RLSOWXJJZQEWFN,CC1=C(C(=O)OC(C)C)C(c2ccccc2)NC(=S)N1C,geom_drugs,True,batch6,-4.283451080322266,0.1724781543016433,5.688201904296875,5.874382972717285,1.251834750175476,1.0118709802627563,0.7090765833854675,0.47258260846138,0.380952388048172,1.0,1.9492491483688352,0.0,0.0013273927615955,6.593967914581299,0.2693316340446472,0.0472814552485942,0.522141695022583,0.0,0.0,1.0,8.0,2.0,2.0,0.0,0.17452372610569,-4.283451080322266
RLSSIIDPEZMONF-UHFFFAOYSA-O,RLSSIIDPEZMONF,CC(=O)c1ccc(OC(C)C)c(C[NH+]2CCCCC2)c1,geom_drugs,True,batch6,-4.370830059051514,0.3155462145805359,4.258103370666504,4.476163387298584,1.045918345451355,1.013275980949402,1.0,1.0,0.5,0.0,2.2803893089294434,0.0,0.1356707364320755,2.802274227142334,0.6447479128837585,0.1411435306072235,1.0,0.0,0.0,5.0,21.0,1.0,1.0,0.0,0.1295732408761978,-4.370830059051514
RMAKVAMNXJJDDC-OBGWFSINSA-N,RMAKVAMNXJJDDC,C=C(C)CNC(=S)N/N=C1\CCCCc2ccccc21,geom_drugs,True,batch6,-4.251392841339111,0.2567161321640014,3.648514986038208,4.352367401123047,1.6625580787658691,0.99079567193985,1.0,0.7498234510421753,0.550000011920929,0.0,2.3778913021087646,0.0,0.0,2.8741140365600586,0.6667168736457825,0.0,1.0,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.1671082675457,-4.251392841339111
RMCMHHQTBGVTEF-UHFFFAOYSA-N,RMCMHHQTBGVTEF,O=P1(NCc2ccco2)COc2ccccc2OC1,geom_drugs,True,batch6,-5.043087482452393,0.3006649017333984,0.4887241423130035,1.5613456964492798,3.1692776679992676,0.8485735058784485,1.0,1.0,0.8947368264198303,0.0,2.2602593898773193,0.0,0.0,1.788435935974121,0.2584955096244812,0.0,1.0,0.0,0.0,7.0,21.0,5.0,3.0,0.0116666667163372,0.2002130597829818,-5.043087482452393
RMHLYSHIFAZLRP-UHFFFAOYSA-N,RMHLYSHIFAZLRP,CCc1sc(C(=O)NCc2ccco2)cc1Br,geom_drugs,True,batch6,-5.3737311363220215,0.3156939744949341,0.6914373636245728,1.315119385719299,3.0665860176086426,0.8238279819488525,1.0,0.9670400023460388,0.8823529481887817,0.0,2.3090429306030273,0.0,0.0,1.4236414432525637,0.5941060185432434,0.0,0.7937408089637756,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1677170693874359,-5.3737311363220215
RMJFYGBCYRSVGX-UHFFFAOYSA-O,RMJFYGBCYRSVGX,CCC(C)[NH2+]CCOc1ccccc1-c1ccccc1,geom_drugs,True,batch6,-2.8513004779815674,0.2248627990484237,4.103077411651611,3.484246253967285,0.8778489232063293,1.001089572906494,0.9013687372207642,0.8195165395736694,0.5,2.0,1.952916145324707,0.0,0.030927263200283,5.649909496307373,0.3826495409011841,0.1386776715517044,0.5918638706207275,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1388915330171585,-2.8513004779815674
RMKLKVBHIHPRSH-UHFFFAOYSA-N,RMKLKVBHIHPRSH,O=C(NCC1(c2ccccc2)CCCC1)c1ccco1,geom_drugs,True,batch6,-5.873254299163818,0.2679626643657684,0.7093877792358398,1.5954891443252563,3.217017650604248,0.9293190240859984,1.0,1.0,0.8999999761581421,0.0,2.1649529933929443,0.0,0.0,3.472116470336914,0.0,0.0,0.7566124796867371,0.0,0.0,9.0,28.0,3.0,2.0,0.0,0.260212779045105,-5.873254299163818
RMYAAXWDECQKMI-UHFFFAOYSA-N,RMYAAXWDECQKMI,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,geom_drugs,True,batch6,-6.4661455154418945,0.2863417267799377,1.2186893224716189,2.6577274799346924,2.9423203468322754,0.8387670516967773,1.0,0.9703129529953004,0.7777777910232544,2.0,1.6508022546768188,0.0,0.0,6.318580150604248,0.0,0.0,0.646643877029419,0.0,0.0,3.0,16.0,3.0,0.0,0.0,0.3247500658035278,-6.4661455154418945
RNIMGBUKQKFDSD-UHFFFAOYSA-N,RNIMGBUKQKFDSD,O=C(c1ccncc1)N1N=C(C2CC2)CC1(O)C(F)(F)F,geom_drugs,True,batch6,-4.333436489105225,0.2542333602905273,4.125217437744141,4.390811920166016,1.2151280641555786,0.8646308183670044,0.8864452242851257,0.6201061010360718,0.523809552192688,1.0,2.0084991455078125,0.0,0.000967300904449,6.0412445068359375,0.3435493409633636,0.0072784796357154,0.6973733901977539,1.0,0.6126266121864319,4.0,11.0,4.0,1.0,0.0772000029683113,0.2576608061790466,-4.333436489105225
RNOYAVJBRJOTFY-UHFFFAOYSA-N,RNOYAVJBRJOTFY,O=C1CCCC2=C1C(c1cccc(O)c1)c1c(ccc3ncccc13)N2,geom_drugs,True,batch6,-5.719451904296875,0.2094714194536209,4.713174819946289,4.868946075439453,1.2039713859558103,1.103827953338623,0.9150460958480836,0.7457547783851624,0.3846153914928436,2.0,1.9915860891342163,0.0,0.0,7.505264282226563,0.0,0.0,0.5537183284759521,0.0,0.0,3.0,14.0,2.0,2.0,0.0185000002384185,0.2835018932819366,-5.719451904296875
RNRSUFSQCJVVCE-UHFFFAOYSA-N,RNRSUFSQCJVVCE,CCCCOc1ncnc2c1[nH]c1ccc(F)cc12,geom_drugs,True,batch6,-5.218140125274658,0.3188063502311706,1.150266408920288,1.0667740106582642,2.7526392936706543,0.8191254734992981,1.0,1.0,0.8421052694320679,0.0,2.2081210613250732,0.0,0.0,2.1816587448120117,0.0,0.0,0.6104804873466492,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.1443051099777221,-5.218140125274658
RNUVLOMZPUVHCA-UHFFFAOYSA-N,RNUVLOMZPUVHCA,COC(=O)c1sc2ccccc2c1NC(=O)c1cccs1,geom_drugs,True,batch6,-4.435345649719238,0.237357884645462,4.431253433227539,4.571935653686523,1.2732805013656616,0.9195699095726012,0.8809784054756165,0.59416264295578,0.523809552192688,1.0,1.905848264694214,0.0,0.0143096130341291,5.389394760131836,0.3420565724372864,0.0474318601191043,0.5155059695243835,0.0,0.0,4.0,10.0,3.0,1.0,0.0,0.1617409586906433,-4.435345649719238
RNZNFAQDQMEXNK-UHFFFAOYSA-N,RNZNFAQDQMEXNK,Cc1ccsc1C(=O)C1CCCN(CCO)C1,geom_drugs,True,batch6,-7.041182994842529,0.3342351019382477,1.4411163330078125,3.091278314590454,2.5793886184692383,0.8563441038131714,1.0,1.0,0.8823529481887817,1.0,1.8742965459823608,0.0,0.106223426759243,3.427816152572632,0.5852997899055481,0.1076106578111648,1.0,0.0,0.0,6.0,26.0,2.0,2.0,0.0,0.1948595494031906,-7.041182994842529
ROAKEQGHGCPMBJ-UHFFFAOYSA-N,ROAKEQGHGCPMBJ,COc1ccc(C(O)c2ncc(C(F)(F)F)cc2Cl)cc1,geom_drugs,True,batch6,-5.783383846282959,0.2689947187900543,3.814800500869751,5.052725791931152,2.7116312980651855,0.8947957158088684,1.0,0.8714034557342529,0.5714285969734192,1.0,1.8228052854537964,0.0,4.804883246833924e-07,9.334028244018556,0.0,0.0116933025419712,0.0674761235713958,0.0,0.0,3.0,17.0,3.0,2.0,0.0,0.1915249526500702,-5.783383846282959
ROBXJYUGRBIHRB-UHFFFAOYSA-N,ROBXJYUGRBIHRB,CN(C)c1ccc(P(=S)(N(C)C)N(C)C)cc1,geom_drugs,True,batch6,-5.413830280303955,0.2660169899463653,3.1193108558654785,4.182989120483398,2.117032527923584,0.9370609521865844,1.0,0.8754721879959106,0.5882353186607361,0.0,2.234672784805298,0.0,0.0,5.028390407562256,0.3725887835025787,0.0,0.9151462912559508,0.0,0.0,6.0,19.0,1.0,1.0,0.0,0.1178304553031921,-5.413830280303955
ROHDMTXJNIUWBL-UHFFFAOYSA-N,ROHDMTXJNIUWBL,Cc1ccc(S(=O)(=O)N2CCCC2CO)cc1,geom_drugs,True,batch6,-5.97079610824585,0.3107224404811859,0.5187200307846069,2.1310369968414307,3.1920533180236816,0.8162867426872253,1.0,1.0,0.9411764740943908,1.0,1.8844194412231443,0.0,0.0,2.2339727878570557,0.0,0.0,0.7278012633323669,0.0,0.0,8.0,24.0,4.0,1.0,0.0,0.2946778833866119,-5.97079610824585
ROJXOZJNYVQVOH-UHFFFAOYSA-N,ROJXOZJNYVQVOH,CC(=O)NC12CC3CC(C)(C1)CC(NC(C)=O)(C3)C2,geom_drugs,True,batch6,-4.956603050231934,0.1707125604152679,4.688038349151611,4.932969093322754,1.3791378736495972,0.9319856762886048,0.693760871887207,0.5504130125045776,0.3684210479259491,2.0,2.00361704826355,0.0,0.0,6.901556968688965,0.4274048805236816,0.0,0.621861457824707,0.0,0.0,1.0,12.0,2.0,1.0,0.0,0.1184468269348144,-4.956603050231934
ROMRJAYEVSBOHA-UHFFFAOYSA-N,ROMRJAYEVSBOHA,CCCN(Cc1ccccc1)C(=S)Nc1cccc(C)c1C,geom_drugs,True,batch6,-4.918229103088379,0.2506482303142547,2.9250552654266357,4.16395378112793,2.428877115249634,1.1078709363937378,1.0,1.0,0.6363636255264282,0.0,2.249668598175049,0.0,0.0,3.7094075679779057,0.3428293168544769,0.0,1.0,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.1758562922477722,-4.918229103088379
ROQMHVNDXNSVSQ-UHFFFAOYSA-N,ROQMHVNDXNSVSQ,CC(C)c1ccccc1NC(=S)NC(C)c1ccccc1,geom_drugs,True,batch6,-5.635850429534912,0.2524393498897552,1.3214560747146606,2.9390933513641357,2.46303129196167,1.0453046560287476,1.0,1.0,0.8095238208770752,0.0,2.162597894668579,0.0,0.0,2.370685577392578,0.8870686888694763,0.0,1.0,0.0,0.0,9.0,28.0,2.0,2.0,0.0,0.344750165939331,-5.635850429534912
ROUBYMJQFAHQPZ-UHFFFAOYSA-O,ROUBYMJQFAHQPZ,O=C(C[NH+]1CCCC1)Nc1c2c(cc3c1CCC3)CCC2,geom_drugs,True,batch6,-4.903561115264893,0.2590050995349884,3.619612216949463,4.703475475311279,2.445955753326416,1.0135340690612793,1.0,0.9751774072647096,0.5714285969734192,2.0,1.8906079530715945,0.0,0.0545154809951782,2.0805599689483643,0.0,0.1491449177265167,0.528423011302948,0.0,0.0,10.0,21.0,3.0,1.0,0.0,0.1477846652269363,-4.903561115264893
ROWFGICEHRNHMJ-UHFFFAOYSA-N,ROWFGICEHRNHMJ,O=C(c1ccccc1)N1CCN(Cc2ccccc2Br)CC1,geom_drugs,True,batch6,-6.055683612823486,0.2635599672794342,2.6027042865753174,3.559816598892212,1.9360008239746096,1.049433708190918,1.0,1.0,0.6818181872367859,0.0,2.3764026165008545,0.0,0.0251397117972373,5.145857810974121,0.1396077871322631,0.1295655071735382,0.2306756973266601,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.1486482173204422,-6.055683612823486
ROWXADOVDRCHNU-SSZFMOIBSA-O,ROWXADOVDRCHNU,CC(=O)/C(=N/Nc1cccc(Cl)c1)[NH+]1CCOCC1,geom_drugs,True,batch6,-5.037477016448975,0.2669688761234283,4.250800609588623,5.0819172859191895,2.536039352416992,0.9002724289894104,1.0,0.7498234510421753,0.5789473652839661,1.0,1.9476985931396484,0.0,0.0,4.128905296325684,0.3477286398410797,0.0,0.6758171916007996,0.0,0.0,3.0,15.0,4.0,2.0,0.0,0.177950844168663,-5.037477016448975
RPHNDOWPFQPLKA-UHFFFAOYSA-N,RPHNDOWPFQPLKA,Cc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1C,geom_drugs,True,batch6,-5.933737754821777,0.2575423717498779,2.3071188926696777,3.292185068130493,1.8811007738113403,0.984057366847992,1.0,1.0,0.761904776096344,0.0,2.3138508796691895,0.0,0.0,3.1498944759368896,0.0,0.0,0.8281262516975403,0.0,0.0,6.0,23.0,3.0,0.0,0.0,0.4016739130020141,-5.933737754821777
RPLFBIOEIFQSEL-UHFFFAOYSA-N,RPLFBIOEIFQSEL,COc1ccc(N2C(=O)c3ccccc3NC2(C)C)cc1,geom_drugs,True,batch6,-7.456789493560791,0.2539584934711456,0.3074313998222351,1.447717308998108,3.154205322265625,0.946121871471405,1.0,1.0,0.9047619104385376,1.0,2.068342924118042,0.0,0.0,1.254603385925293,0.7300043702125549,0.0,0.7941675782203674,0.0,0.0,10.0,27.0,3.0,1.0,0.0,0.1608618348836898,-7.456789493560791
RPUNUIIXLMGCLG-UHFFFAOYSA-N,RPUNUIIXLMGCLG,O=C(c1c[nH]c2ccc(F)cc2c1=O)N1CCCCCC1,geom_drugs,True,batch6,-7.567990303039551,0.269272893667221,1.4935495853424072,2.9922397136688232,2.761220216751098,0.9244731068611144,1.0,1.0,0.8095238208770752,0.0,2.109717845916748,0.0,0.0,2.2380013465881348,0.0,0.0,0.3350185453891754,0.0,0.0,11.0,27.0,4.0,2.0,0.0,0.2835071980953216,-7.567990303039551
RQBUZXVFWISQFD-UHFFFAOYSA-N,RQBUZXVFWISQFD,CNCc1ccccc1Sc1ccc(O)c(O)c1,geom_drugs,True,batch6,-5.66046142578125,0.3094899356365204,2.779762506484986,1.7731879949569702,1.7378031015396118,0.847283124923706,1.0,0.7676295638084412,0.6666666865348816,2.0,2.042809247970581,0.0,0.0624433755874633,5.072957992553711,0.4896480143070221,0.1500927209854126,0.819938600063324,0.0,0.0,0.0,13.0,2.0,3.0,0.0,0.14764104783535,-5.66046142578125
RQFIOVVJDCQWCB-UHFFFAOYSA-N,RQFIOVVJDCQWCB,CCOC(=O)Cn1c2c(c(=N)c3ccccc31)CCC2,geom_drugs,True,batch6,-4.07735538482666,0.2502267956733703,4.7144293785095215,4.392175674438477,0.5213750004768372,0.9091899394989014,0.8234313130378723,0.6501182317733765,0.449999988079071,0.0,2.3292157649993896,0.0,0.0454850457608699,5.050838947296143,0.6805381774902344,0.1071023344993591,1.0,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.1215211153030395,-4.07735538482666
RQIIKWREWFHWKA-UHFFFAOYSA-N,RQIIKWREWFHWKA,CCOCC(=O)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch6,-4.796264171600342,0.3542394936084747,0.9345837235450744,2.4712471961975098,3.3872275352478027,0.7712401151657104,1.0,0.8454599976539612,0.7647058963775635,0.0,2.235769271850586,0.0,0.0,2.29364013671875,0.149195447564125,0.0,1.0,0.0,0.0,2.0,16.0,4.0,2.0,0.0,0.1623718738555908,-4.796264171600342
RQMWBTWRTLMLKX-UHFFFAOYSA-N,RQMWBTWRTLMLKX,O=c1c2c(nc3n1CCCCC3)sc1c(O)c(Br)ccc12,geom_drugs,True,batch6,-5.402378559112549,0.2651226818561554,2.9859132766723633,2.290618658065796,2.1578078269958496,0.9408745765686036,1.0,1.0,0.7142857313156128,0.0,2.367554187774658,0.0,0.0,6.346362590789795,0.6768757700920105,0.0,0.6636087894439697,0.0,0.0,2.0,20.0,3.0,0.0,0.0,0.150614395737648,-5.402378559112549
RQSNRKFSTICTSR-UHFFFAOYSA-N,RQSNRKFSTICTSR,Cc1c2ccccc2nc2c(F)c(NCCO)c(F)c(F)c12,geom_drugs,True,batch6,-6.702261924743652,0.2653454840183258,1.708451747894287,3.257575273513794,2.4360573291778564,0.9048888683319092,1.0,1.0,0.8636363744735718,1.0,1.9387292861938477,0.0,0.0,2.737682342529297,0.9446927309036256,0.0,1.0,1.0,0.999999225139618,8.0,22.0,3.0,2.0,0.0,0.2629030644893646,-6.702261924743652
RQWIYCGKKVRFPI-UHFFFAOYSA-N,RQWIYCGKKVRFPI,CN(C)Cc1nc2c(c(=O)[nH]1)C(C)(C)Cc1ccccc1-2,geom_drugs,True,batch6,-4.216468334197998,0.2041026651859283,4.8310394287109375,5.3574676513671875,1.6867451667785645,0.9796415567398072,0.8195165395736694,0.8195165395736694,0.4285714328289032,1.0,1.840633511543274,0.0,0.0024315547198057,6.845948696136475,0.0142597183585166,0.1349512785673141,0.781234085559845,0.0,0.0,1.0,15.0,0.0,1.0,0.0,0.1319797188043594,-4.216468334197998
RQXCLMGKHJWMOA-UHFFFAOYSA-O,RQXCLMGKHJWMOA,OC(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,-5.665420055389404,0.2499592751264572,3.950753927230835,4.652015686035156,1.8367838859558103,1.078107476234436,1.0,1.0,0.5909090638160706,1.0,1.7789874076843262,0.0,0.019366493448615,5.618943691253662,0.326513260602951,0.0836269930005073,0.3647873997688293,0.0,0.0,6.0,21.0,1.0,2.0,0.0,0.1953505277633667,-5.665420055389404
RQXYZIPZGWAYFQ-RIYZIHGNSA-N,RQXYZIPZGWAYFQ,Cc1ccc(/C=N/NC(=O)c2ccncc2)o1,geom_drugs,True,batch6,-4.6807146072387695,0.3831916451454162,1.1613869667053225,2.8803675174713135,2.629206418991089,0.7352544665336609,1.0,0.8413913249969482,0.8235294222831726,0.0,2.2329070568084717,0.0,0.0,3.8064820766448975,0.2701946198940277,0.0,0.2467093765735626,0.0,0.0,2.0,14.0,4.0,1.0,0.0998666658997535,0.1411609500646591,-4.6807146072387695
RRBPIZQKPJTROO-UHFFFAOYSA-N,RRBPIZQKPJTROO,CC(C)c1nc2oc3c(=O)[nH]cnc3c2c2c1CCC2,geom_drugs,True,batch6,-5.0448713302612305,0.2820141613483429,3.559471368789673,4.102865219116211,1.5096060037612915,0.854451596736908,0.938285231590271,0.6160374283790588,0.6499999761581421,0.0,2.228940010070801,0.0,0.0,2.435497522354126,0.0,0.0,0.0644379630684852,0.0,0.0,2.0,9.0,5.0,2.0,0.1963333338499069,0.1383882761001587,-5.0448713302612305
RRCJBBDZLFEJIZ-UHFFFAOYSA-N,RRCJBBDZLFEJIZ,CC(=O)Nc1ccccc1OCc1cnc(Cl)s1,geom_drugs,True,batch6,-4.841116905212402,0.2690460979938507,3.179194688796997,4.551465034484863,2.278780460357666,0.8282437324523926,0.8648106455802917,0.6339035630226135,0.5555555820465088,1.0,2.0836398601531982,0.0,0.0,7.320626735687256,0.1898702979087829,0.0,0.5452523231506348,0.0,0.0,1.0,10.0,2.0,1.0,0.0,0.1873741000890731,-4.841116905212402
RRPHZGUPWQGHEF-UHFFFAOYSA-N,RRPHZGUPWQGHEF,CCCCC#Cc1ccccc1CC(=O)Nc1ccccc1,geom_drugs,True,batch6,-3.9755661487579346,0.2422664761543274,2.833829402923584,3.7810676097869873,1.970471978187561,1.0490036010742188,1.0,1.0,0.6818181872367859,1.0,2.0068798065185547,0.0,0.0,3.2810895442962646,0.4817340075969696,0.0,0.4594627916812897,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.3640554845333099,-3.9755661487579346
RRYAFXOOUBPMDB-UHFFFAOYSA-O,RRYAFXOOUBPMDB,Cc1ccc[n+](CC(=O)Nc2ccc(C)c(C)c2)c1,geom_drugs,True,batch6,-5.808987617492676,0.2759716808795929,0.4102418720722198,2.0205299854278564,3.0835728645324707,0.9030824303627014,1.0,1.0,0.8421052694320679,0.0,2.296191692352295,0.0,0.0,3.217174530029297,0.0,0.0,0.516418993473053,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.1706857085227966,-5.808987617492676
RSGRQDVOTIKLBH-UHFFFAOYSA-N,RSGRQDVOTIKLBH,Cc1cc(NC(=O)c2ccccc2Cl)n(C(C)(C)C)n1,geom_drugs,True,batch6,-5.281749725341797,0.2499265521764755,3.161322832107544,3.9089369773864746,1.746510624885559,0.9545233249664308,0.9507184028625488,0.8073705434799194,0.550000011920929,0.0,2.3223462104797363,0.0,0.0,3.369513988494873,0.0,0.0,0.645824670791626,0.0,0.0,10.0,13.0,2.0,1.0,0.0,0.2773802578449249,-5.281749725341797
RSHYHVILOTWLLY-UHFFFAOYSA-N,RSHYHVILOTWLLY,CC(C)c1ccc(NC(=S)NCc2cccs2)cc1,geom_drugs,True,batch6,-5.086416244506836,0.252285748720169,2.198821544647217,2.026890516281128,2.994239091873169,0.9543225765228271,1.0,0.9711086750030518,0.6842105388641357,1.0,2.052602052688598,0.0,0.0,2.663922071456909,0.6733418703079224,0.0,0.7531841993331909,0.0,0.0,3.0,19.0,2.0,2.0,0.0,0.6761224269866943,-5.086416244506836
RSNKJFPMFSTGDQ-UHFFFAOYSA-N,RSNKJFPMFSTGDQ,O=C(CSc1nccn1-c1ccccc1)NO,geom_drugs,True,batch6,-5.6023430824279785,0.3562133610248565,0.6656058430671692,2.2140347957611084,2.873692035675049,0.7563011050224304,1.0,0.9670400023460388,0.9411764740943908,1.0,2.074991464614868,0.0,0.0,2.4675939083099365,0.5765179395675659,0.0,0.5769952535629272,1.0,0.6672474145889282,5.0,16.0,4.0,0.0,0.0953333303332328,0.1707342714071273,-5.6023430824279785
RSNZPYJRZFRPCZ-UHFFFAOYSA-N,RSNZPYJRZFRPCZ,O=C(NC(=S)Nc1ncccn1)c1ccccc1Cl,geom_drugs,True,batch6,-5.216811180114746,0.3096024990081787,1.315218448638916,1.3968043327331543,2.3762474060058594,0.8334050178527832,1.0,0.8292453289031982,0.7894737124443054,0.0,2.4152071475982666,0.0,0.0,2.9172542095184326,0.0,0.0,0.6338217854499817,0.0,0.0,4.0,13.0,4.0,2.0,0.0921333357691764,0.1689682602882385,-5.216811180114746
RSOOKSOFVZDIGS-BQYQJAHWSA-O,RSOOKSOFVZDIGS,C[NH+]1CC=C(/C=C/c2ccc(-c3ccccc3)cc2)CC1,geom_drugs,True,batch6,-5.663877010345459,0.2553382813930511,0.5968353748321533,1.5034786462783811,3.26403546333313,1.0105806589126587,1.0,1.0,0.6190476417541504,0.0,2.2849600315093994,0.0,0.0013701558345928,7.194982528686523,0.0,0.1481230705976486,0.6633250117301941,0.0,0.0,2.0,22.0,0.0,0.0,0.0,0.1366090923547744,-5.663877010345459
RSOYXYPGWILLRY-UHFFFAOYSA-N,RSOYXYPGWILLRY,CC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O,geom_drugs,True,batch6,-5.898298740386963,0.3008999526500702,3.917438268661499,4.261897087097168,1.4029728174209597,0.8191541433334351,0.9684513211250304,0.8195165395736694,0.5789473652839661,1.0,1.8596564531326296,0.0,0.0,5.3730974197387695,0.6225341558456421,0.0,1.0,0.0,0.0,4.0,15.0,2.0,2.0,0.0893333330750465,0.1265278458595276,-5.898298740386963
RSWUCIIWNFGHRO-UHFFFAOYSA-N,RSWUCIIWNFGHRO,Cc1ccc(N(C(=O)NC2CCCCC2)C2=NCCCCC2)cc1,geom_drugs,True,batch6,-4.21157169342041,0.2574590146541595,4.350348949432373,4.372077465057373,0.9815086722373962,1.177319049835205,1.0,0.8714034557342529,0.5,0.0,2.210165023803711,0.0,0.0163056813180446,5.298675537109375,0.1322979629039764,0.0980787128210067,0.3575473427772522,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.2051415890455246,-4.21157169342041
RTAGDXIFOILFEX-UHFFFAOYSA-N,RTAGDXIFOILFEX,O=C1NC2(CCCCCC2)C(=O)N1Cc1ccccc1,geom_drugs,True,batch6,-6.699705123901367,0.2759020626544952,0.1951705515384674,1.928768277168274,3.2613890171051025,0.9286881685256958,1.0,1.0,1.0,0.0,2.3093552589416504,0.0,0.0172732099890708,2.323054075241089,0.0,0.0418697036802768,0.8308663368225098,0.0,0.0,10.0,28.0,4.0,0.0,0.0,0.1935153007507324,-6.699705123901367
RTAQQLOPPLBHHM-UHFFFAOYSA-N,RTAQQLOPPLBHHM,Cc1cc(NC(=O)Nc2cc(Cl)ccc2C)no1,geom_drugs,True,batch6,-5.0693535804748535,0.3268121778964996,1.3837518692016602,3.03655743598938,2.735978841781616,0.8067097067832947,1.0,1.0,0.7777777910232544,1.0,1.9950700998306272,0.0,0.0209504272788763,3.526141881942749,0.0,0.0430300347507,0.5231586694717407,0.0,0.0,5.0,18.0,3.0,1.0,0.0715999975800514,0.2518264949321747,-5.0693535804748535
RTAWYMWRXOETNZ-UHFFFAOYSA-N,RTAWYMWRXOETNZ,Cc1ccc(CNC(=O)Cc2ccc(Br)cc2)cc1,geom_drugs,True,batch6,-5.510882377624512,0.2700171172618866,1.9124380350112915,3.4030494689941406,2.7567667961120605,0.9218351244926452,1.0,1.0,0.7368420958518982,0.0,2.1418840885162354,0.0,0.0,3.1610267162323,0.5066860318183899,0.0,0.8257045149803162,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.1201684772968292,-5.510882377624512
RTJINZVXMASPJJ-UHFFFAOYSA-N,RTJINZVXMASPJJ,CN(C(=S)NC(=O)c1ccccc1)C1CCCCC1,geom_drugs,True,batch6,-5.514740943908691,0.2653407454490661,1.4080294370651243,2.56549334526062,3.2639071941375732,0.9399282932281494,1.0,1.0,0.7894737124443054,0.0,2.3316104412078857,0.0,0.0,4.283517837524414,0.2289900332689285,0.0,0.8315322399139404,0.0,0.0,7.0,25.0,3.0,1.0,0.0,0.2278775125741958,-5.514740943908691
RTMMNJSQGKLNGB-UHFFFAOYSA-N,RTMMNJSQGKLNGB,O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CCO2,geom_drugs,True,batch6,-4.969138145446777,0.2800542414188385,3.5048625469207764,3.443856000900269,1.3769104480743408,0.8920429944992065,1.0,0.8454599976539612,0.6499999761581421,0.0,2.5130398273468018,0.0,0.0,4.6784987449646,0.3014829754829407,0.0,0.857379674911499,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1436922699213028,-4.969138145446777
RTOCXMYDWNDHFW-UHFFFAOYSA-N,RTOCXMYDWNDHFW,CC(=O)c1cccc(NC(=O)Cc2cccs2)c1,geom_drugs,True,batch6,-5.48629903793335,0.3006686270236969,3.7509450912475586,3.61420226097107,0.704279899597168,0.8272688388824463,0.9888078570365906,0.8454599976539612,0.6111111044883728,1.0,2.06412935256958,0.0,0.0,5.645195960998535,0.2520107626914978,0.0,0.386703610420227,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1615370959043502,-5.48629903793335
RTPMTFQNWPJKGI-UHFFFAOYSA-N,RTPMTFQNWPJKGI,Cc1cccc(NC(=S)N2CCN(c3ccccc3F)CC2)c1C,geom_drugs,True,batch6,-6.800996780395508,0.2503768801689148,3.070000171661377,3.198164701461792,1.4147905111312866,1.131354808807373,1.0,1.0,0.625,0.0,2.1614186763763428,0.0,0.0,4.4830827713012695,0.3959239423274994,0.0,0.7844468355178833,0.0,0.0,6.0,24.0,3.0,3.0,0.0,0.163020059466362,-6.800996780395508
RTTSSSOSEKQUGS-UHFFFAOYSA-N,RTTSSSOSEKQUGS,CCC(Oc1ccccc1)C(=O)NCCOC,geom_drugs,True,batch6,-4.775800704956055,0.2960678339004516,1.2126153707504272,2.694256544113159,3.1584014892578125,0.8392258286476135,1.0,1.0,0.7647058963775635,1.0,1.68107271194458,0.0,0.0,3.840629339218139,0.0,0.0,0.0935827791690826,0.0,0.0,3.0,22.0,3.0,1.0,0.0,0.1789905577898025,-4.775800704956055
RUBRRYIXISVGBY-UHFFFAOYSA-N,RUBRRYIXISVGBY,CCNc1nc(-c2ccc(OC(F)F)cc2)c(C)s1,geom_drugs,True,batch6,-5.677478313446045,0.2843354344367981,1.2007043361663818,2.5949442386627197,3.4004881381988525,0.8604157567024231,1.0,1.0,0.7368420958518982,1.0,1.9812109470367432,0.0,4.9020120059140027e-05,7.249459743499756,0.0017971500055864,0.0059130028821527,0.3249379992485046,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.2869306802749634,-5.677478313446045
RUDWVHZJOOQLSP-UHFFFAOYSA-N,RUDWVHZJOOQLSP,CSc1ccc(Cl)c(C(=O)Nc2ccc(Cl)cn2)c1,geom_drugs,True,batch6,-5.660285472869873,0.2818483412265777,0.7574350237846375,1.7956970930099487,3.2695584297180176,0.8875412344932556,1.0,1.0,0.8421052694320679,0.0,2.276083707809448,0.0,0.0,1.9300148487091064,0.2193701565265655,0.0,0.5409642457962036,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1809453070163726,-5.660285472869873
RUGOPPWUFGEYNK-UHFFFAOYSA-O,RUGOPPWUFGEYNK,COc1ccc(CC[NH2+]c2ccncn2)cc1,geom_drugs,True,batch6,-5.3420844078063965,0.3385886549949646,3.099857807159424,2.7654519081115723,2.777137517929077,0.7914265394210815,1.0,0.949233889579773,0.6470588445663452,0.0,2.1321589946746826,0.0,0.0,4.3297648429870605,0.2127692252397537,0.0,0.3210194706916809,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.1447628736495971,-5.3420844078063965
RUGSIQKFHUXLLX-UVTDQMKNSA-N,RUGSIQKFHUXLLX,O=C1NNC(c2ccccc2)=N/C1=C\c1ccccc1Cl,geom_drugs,True,batch6,-5.310223579406738,0.2330716699361801,4.355978965759277,5.507129669189453,2.932067394256592,0.91366308927536,0.882423460483551,0.6460495591163635,0.4761904776096344,1.0,2.031463861465454,0.0,0.0,5.802876949310303,0.303142249584198,0.0,0.5045532584190369,0.0,0.0,3.0,12.0,3.0,0.0,0.0,0.1390184015035629,-5.310223579406738
RULLLABMTMSBGQ-UHFFFAOYSA-N,RULLLABMTMSBGQ,Cc1cccc(NCc2ccc(N(C)C)cc2)n1,geom_drugs,True,batch6,-6.004568099975586,0.3611836433410644,1.6055806875228882,2.9129700660705566,2.824986457824707,0.8685877919197083,1.0,1.0,0.7777777910232544,0.0,2.1036291122436523,0.0,0.1576205641031265,3.2389111518859863,0.6602754592895508,0.1576802283525467,1.0,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.1329004764556884,-6.004568099975586
RULZJDUHZOELQS-UHFFFAOYSA-N,RULZJDUHZOELQS,CCC1(CC)NC(=S)N(Nc2ccccc2)C1=O,geom_drugs,True,batch6,-5.733250617980957,0.2606379985809326,3.2851481437683105,4.19883394241333,1.945832371711731,0.8702222108840942,0.92465478181839,0.7198113203048706,0.6111111044883728,1.0,1.8294225931167605,0.0,0.0,4.648662090301514,0.2383023351430893,0.0,0.7694329023361206,0.0,0.0,5.0,13.0,3.0,0.0,0.0,0.1634434312582016,-5.733250617980957
RUNCWIJMJGUJAB-UHFFFAOYSA-N,RUNCWIJMJGUJAB,CC1CCC(=NNC(=O)Cc2cccn2C)CC1,geom_drugs,True,batch6,-5.236913681030273,0.2821998596191406,1.114812970161438,2.586054563522339,2.989361047744751,0.8866810202598572,1.0,1.0,0.8333333134651184,0.0,2.450284242630005,0.0,0.0,1.9924869537353516,0.2080690711736679,0.0,0.7140110731124878,0.0,0.0,6.0,22.0,4.0,1.0,0.0,0.1780446320772171,-5.236913681030273
RURVWNUUUXCYRB-UHFFFAOYSA-N,RURVWNUUUXCYRB,O=C(NC12CC3CC(CC(C3)C1)C2)c1cnccn1,geom_drugs,True,batch6,-6.594738960266113,0.2820872664451599,2.7240893840789795,3.3012688159942627,1.6373919248580933,0.8648315668106079,1.0,1.0,0.7368420958518982,1.0,2.060424566268921,0.0,0.0,4.359195232391357,0.3718873858451843,0.0,0.2679699957370758,0.0,0.0,9.0,27.0,2.0,1.0,0.0,0.1489303708076477,-6.594738960266113
RVCRAXSSXJEBCJ-UHFFFAOYSA-O,RVCRAXSSXJEBCJ,Cc1cc([NH2+]c2ccc3c(c2)OCCO3)c2cccc(C)c2n1,geom_drugs,True,batch6,-6.2084832191467285,0.2543473243713379,3.289921760559082,3.898115396499634,1.631603479385376,1.0155699253082275,1.0,1.0,0.6086956262588501,0.0,2.103188753128052,0.0,8.642535976832733e-05,8.344139099121094,0.0737012475728988,0.1290519535541534,0.1097300574183464,0.0,0.0,4.0,19.0,3.0,3.0,0.0,0.1693161129951477,-6.2084832191467285
RVEUMDGZMIFQIU-UHFFFAOYSA-N,RVEUMDGZMIFQIU,CC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21,geom_drugs,True,batch6,-6.045036315917969,0.2509519159793854,3.712007522583008,4.605650901794434,2.7091267108917236,1.0905519723892212,1.0,1.0,0.47826087474823,0.0,2.295281171798706,0.0,0.0,8.112883567810059,0.1023904904723167,0.0,0.6121432781219482,0.0,0.0,3.0,22.0,1.0,1.0,0.0,0.1105893030762672,-6.045036315917969
RVKPHFXIULALBT-UHFFFAOYSA-N,RVKPHFXIULALBT,CC(=O)Nc1ccccc1C(=O)N1CCc2ccccc21,geom_drugs,True,batch6,-6.015345096588135,0.270132303237915,2.9474246501922607,4.257578372955322,2.2430830001831055,0.921433687210083,1.0,1.0,0.6190476417541504,0.0,2.24258804321289,0.0,0.0,3.824363470077514,0.3362120389938354,0.0,0.8315402269363403,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1799630224704742,-6.015345096588135
RVQIYLDWJBKUAL-UHFFFAOYSA-O,RVQIYLDWJBKUAL,CC(C[NH+]1C(C)CCCC1C)OC(=O)c1ccccc1F,geom_drugs,True,batch6,-5.790025234222412,0.2662443518638611,1.8523985147476196,3.173506021499634,3.022343873977661,1.028128981590271,1.0,1.0,0.7142857313156128,0.0,2.343486785888672,0.0,0.0285329315811395,3.635535955429077,0.0,0.0598372854292392,0.1285085082054138,0.0,0.0,3.0,24.0,3.0,1.0,0.0,0.7644667625427246,-5.790025234222412
RVTNIIXEZGCJIR-UHFFFAOYSA-N,RVTNIIXEZGCJIR,COc1ccc(SCC(=O)Nc2ccccc2Cl)cc1,geom_drugs,True,batch6,-5.723313331604004,0.2547519505023956,1.313190460205078,2.222015857696533,3.4200022220611572,0.9425089359283448,1.0,0.9192217588424684,0.699999988079071,1.0,2.0310986042022705,0.0,0.0,3.250375986099243,0.0,0.0,0.711557924747467,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.2075931131839752,-5.723313331604004
RVUCPIAZTRTXHX-UHFFFAOYSA-N,RVUCPIAZTRTXHX,CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccccc1,geom_drugs,True,batch6,-4.314339637756348,0.1537100225687027,6.109631061553955,6.09773063659668,0.7196856737136841,1.1628960371017456,0.6541399955749512,0.5722878575325012,0.2692307829856872,1.0,1.6419260501861572,0.0,0.0,4.66005802154541,0.4683104753494262,0.0,1.0,0.0,0.0,4.0,10.0,1.0,2.0,0.0,0.3526112735271454,-4.314339637756348
RWBGOYRRDHWURM-UHFFFAOYSA-N,RWBGOYRRDHWURM,O=P1(Nc2ccccn2)COc2ccccc2OC1,geom_drugs,True,batch6,-5.800620079040527,0.2987726628780365,3.1023569107055664,3.4906234741210938,1.6726456880569458,0.8347526788711548,1.0,0.7976417541503906,0.6842105388641357,1.0,1.9472143650054932,0.0,0.0,4.403862953186035,0.3026118576526642,0.0,0.9909671545028688,0.0,0.0,7.0,16.0,4.0,3.0,0.006000000052154,0.3152790069580078,-5.800620079040527
RWNPHXLIAIBUGH-XDOYNYLZSA-N,RWNPHXLIAIBUGH,CC1CCCC(C)N1C(=O)c1cccc2c1-c1ccccc1/C2=N/O,geom_drugs,True,batch6,-5.265703201293945,0.2523299157619476,4.3259453773498535,3.897289037704468,0.5810536742210388,1.129146933555603,1.0,1.0,0.5600000023841858,0.0,2.315659284591675,0.0,0.0042953658849,6.756971836090088,0.6008046865463257,0.101549781858921,1.0,0.0,0.0,8.0,27.0,2.0,1.0,0.0,0.1160696223378181,-5.265703201293945
RWOHAUOVGNDHMW-UHFFFAOYSA-N,RWOHAUOVGNDHMW,O=S(=O)(NCC1CCCO1)c1ccc(Cl)cc1,geom_drugs,True,batch6,-5.61700963973999,0.3204497992992401,0.3289206922054291,1.9083285331726072,3.399474620819092,0.8166881799697876,1.0,1.0,0.9411764740943908,0.0,2.486171007156372,0.0,0.0,2.1665492057800293,0.0,0.0,0.7545129060745239,0.0,0.0,7.0,21.0,4.0,1.0,0.0,0.6702015995979309,-5.61700963973999
RWQBCKNJAKXHOQ-UHFFFAOYSA-N,RWQBCKNJAKXHOQ,Cc1ccc(N2C(=O)C(O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,geom_drugs,True,batch6,-3.988382339477539,0.2097504585981369,5.080150604248047,4.2839674949646,0.6628336310386658,1.0739212036132812,0.8331938982009888,0.7716982960700989,0.3600000143051147,0.0,2.3349874019622803,0.0,0.0002053250645985,6.952389717102051,0.2992745637893677,0.0138750681653618,0.2631833255290985,0.0,0.0,7.0,15.0,1.0,0.0,0.0,0.141264796257019,-3.988382339477539
RWQPVSKWCCBCND-UHFFFAOYSA-N,RWQPVSKWCCBCND,CCC(C(=O)NCc1ccncc1)c1ccccc1,geom_drugs,True,batch6,-6.206288814544678,0.2781967222690582,0.8079013228416443,2.384438753128052,2.872119188308716,0.8969175815582275,1.0,1.0,0.7894737124443054,0.0,2.301063299179077,0.0,0.0,2.9672532081604004,0.0,0.0,0.6422227025032043,0.0,0.0,6.0,26.0,2.0,1.0,0.0,0.1775783151388168,-6.206288814544678
RXIRUDIOTUUIKB-UHFFFAOYSA-N,RXIRUDIOTUUIKB,Cc1cc(C)c(C#N)c(SCCN2CCCCC2)n1,geom_drugs,True,batch6,-6.049324035644531,0.2833263278007507,0.2078627496957779,1.930263638496399,3.2744741439819336,0.96209317445755,1.0,1.0,0.9473684430122375,0.0,2.2357542514801025,0.0,0.049933798611164,1.1912260055541992,0.8067891597747803,0.1369329392910003,1.0,0.0,0.0,11.0,29.0,3.0,1.0,0.0,0.1624699085950851,-6.049324035644531
RXJRXLKKSUZOEL-UHFFFAOYSA-N,RXJRXLKKSUZOEL,COc1cccc(C(=O)NC2CCCc3ccccc32)c1,geom_drugs,True,batch6,-5.252475738525391,0.251083493232727,2.8385181427001953,2.2569656372070312,1.9663110971450808,0.9608028531074524,1.0,0.94516521692276,0.6190476417541504,1.0,2.0942270755767822,0.0,0.0,1.900440335273743,0.6455591320991516,0.0,0.5718432664871216,1.0,0.9666670560836792,6.0,18.0,3.0,2.0,0.0,0.1498390734195709,-5.252475738525391
RXJSYYBGXMOGCK-UHFFFAOYSA-N,RXJSYYBGXMOGCK,OCC12COC(c3ccccc3)N1C(c1ccccc1)OC2,geom_drugs,True,batch6,-6.563691139221191,0.2473597079515457,1.6526644229888916,1.1469621658325195,2.5036721229553223,0.9854910373687744,1.0,1.0,0.9090909361839294,1.0,1.8269401788711548,0.0,0.0,3.821403741836548,0.98038250207901,0.0,0.5231502056121826,1.0,0.9299163222312928,16.0,30.0,3.0,3.0,0.0,0.9487627744674684,-6.563691139221191
RXLYSKWBMDFPJL-UHFFFAOYSA-N,RXLYSKWBMDFPJL,COc1ccccc1NC(=O)Nc1ccc(F)c(F)c1,geom_drugs,True,batch6,-5.660482406616211,0.3069310188293457,2.5120089054107666,3.626373529434204,2.7172374725341797,0.8375914096832275,1.0,0.8714034557342529,0.6499999761581421,1.0,2.0771186351776123,0.0,0.021963907405734,3.217244863510132,0.0,0.0439310818910598,0.7504177689552307,0.0,0.0,7.0,17.0,4.0,3.0,0.0,0.1995367407798767,-5.660482406616211
RXPRRQLKFXBCSJ-GIVPXCGWSA-N,RXPRRQLKFXBCSJ,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,geom_drugs,True,batch6,-4.238586902618408,0.1809426695108413,5.728928565979004,5.294058322906494,0.2728950083255768,1.1859211921691897,0.7553634643554688,0.6938678622245789,0.3461538553237915,1.0,1.688058376312256,0.0,0.0044545806013047,6.515494346618652,0.4064680933952331,0.06955087184906,0.5470715165138245,0.0,0.0,4.0,12.0,1.0,3.0,0.0,0.2340952157974243,-4.238586902618408
RXPRRQLKFXBCSJ-HLAWJBBLSA-N,RXPRRQLKFXBCSJ,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@@H]32,geom_drugs,True,batch6,-4.221985340118408,0.1482460796833038,5.858597755432129,4.947083950042725,0.9619500637054444,1.1854050159454346,0.6201061010360718,0.6201061010360718,0.2692307829856872,1.0,1.8075655698776243,0.0,0.0069355848245322,6.232516288757324,0.6321437358856201,0.0691103488206863,0.7134017944335938,0.0,0.0,6.0,10.0,0.0,3.0,0.0,0.1512639969587326,-4.221985340118408
RXPRRQLKFXBCSJ-UHFFFAOYSA-N,RXPRRQLKFXBCSJ,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,geom_drugs,True,batch6,-4.098924160003662,0.1290537565946579,5.813067436218262,6.342160701751709,1.2531574964523315,1.1864945888519287,0.5463443398475647,0.5463443398475647,0.2307692319154739,1.0,1.7486175298690796,0.0,0.0052708443254232,6.4915337562561035,0.3203590214252472,0.0791020914912223,1.0,0.0,0.0,4.0,10.0,0.0,1.0,0.0,0.2687402367591858,-4.098924160003662
RXZAFDNTQVGKFZ-UKTHLTGXSA-N,RXZAFDNTQVGKFZ,CN1CCN(/C=N/c2c(C#N)cnn2C)CC1,geom_drugs,True,batch6,-5.174278736114502,0.3704364895820617,2.28954815864563,3.4009175300598145,1.945237636566162,0.7924301028251648,1.0,1.0,0.7647058963775635,0.0,2.3434667587280273,0.0,0.0724510699510574,3.3320798873901367,0.1589974164962768,0.1455354839563369,0.1020318642258644,0.0,0.0,6.0,24.0,4.0,2.0,0.0049999998882412,0.1167647540569305,-5.174278736114502
RYCFWRHDOYAKQC-UHFFFAOYSA-N,RYCFWRHDOYAKQC,O=c1c2ccccc2nc(CN2CCCCCC2)n1-c1ccc(F)cc1,geom_drugs,True,batch6,-5.894900321960449,0.2908332645893097,3.88119125366211,2.7719857692718506,1.1017876863479614,1.158795714378357,1.0,0.9192217588424684,0.5,1.0,1.8234165906906128,0.0,0.1125319898128509,4.004510879516602,0.8091561198234558,0.1322966814041137,0.9834610223770142,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1549024581909179,-5.894900321960449
RYCVCXVHXZLECQ-UHFFFAOYSA-N,RYCVCXVHXZLECQ,COc1ccc(S(=O)(=O)N2CCNCC2)cc1,geom_drugs,True,batch6,-6.410015106201172,0.3408203721046448,0.8909069895744324,1.1736860275268557,2.9225142002105713,0.8063369393348694,1.0,1.0,0.9411764740943908,0.0,2.253556251525879,0.0,0.0292681418359279,5.154141426086426,0.1978207975625991,0.1520659178495407,0.1048004776239395,0.0,0.0,7.0,21.0,5.0,1.0,0.0,0.140036478638649,-6.410015106201172
RYMXUUSZNQCDEU-UHFFFAOYSA-N,RYMXUUSZNQCDEU,CN1CCN(CC#CCn2c3ccccc3c3ccccc32)CC1,geom_drugs,True,batch6,-4.965610980987549,0.311436653137207,3.028862237930298,4.182436466217041,2.7051916122436523,1.1149247884750366,1.0,1.0,0.5416666865348816,0.0,2.2468512058258057,0.0,0.135298803448677,2.9796993732452393,0.7666516900062561,0.1369504034519195,1.0,0.0,0.0,9.0,23.0,3.0,1.0,0.0,0.1767304837703704,-4.965610980987549
RYPAVWNUMVTUOQ-UHFFFAOYSA-N,RYPAVWNUMVTUOQ,CCSc1ccccc1C(=O)NCC1CCCO1,geom_drugs,True,batch6,-3.963371753692627,0.2670677900314331,3.930850982666016,4.090700149536133,1.400098204612732,0.8927025198936462,0.9490799903869628,0.7498234510421753,0.5555555820465088,0.0,2.1805856227874756,0.0,0.0,4.633213520050049,0.340397298336029,0.0,0.3934866487979889,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.1960381865501403,-3.963371753692627
RYQMJLBSPVZIJJ-ZZXKWVIFSA-N,RYQMJLBSPVZIJJ,O=C(/C=C/c1cc(Br)ccc1F)Nc1cccnc1,geom_drugs,True,batch6,-5.66683292388916,0.2906704246997833,2.2592782974243164,3.134413242340088,2.999056100845337,0.8431254625320435,0.9875917434692384,0.8442438840866089,0.6315789222717285,1.0,1.9755088090896609,0.0,0.0,4.1002068519592285,0.3129841387271881,0.0,0.623502254486084,0.0,0.0,2.0,15.0,2.0,1.0,0.0,0.3080829381942749,-5.66683292388916
RYSHBQZAFOJVCW-YVMONPNESA-N,RYSHBQZAFOJVCW,COc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1O,geom_drugs,True,batch6,-5.046454429626465,0.2971515655517578,3.66609525680542,4.664206027984619,3.0834012031555176,0.8033548593521118,0.9094591736793518,0.7716982960700989,0.5555555820465088,1.0,1.941248893737793,0.0,0.0,3.1261284351348877,0.0,0.0,0.9683302044868468,1.0,0.4176748692989349,4.0,15.0,2.0,2.0,0.0120000001043081,0.1442921608686447,-5.046454429626465
RYUUIBDNVUKIRU-UHFFFAOYSA-N,RYUUIBDNVUKIRU,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1Br,geom_drugs,True,batch6,-6.244255065917969,0.2735843658447265,0.9941016435623168,2.607421398162842,2.9982235431671143,0.9754838943481444,1.0,1.0,0.7894737124443054,0.0,2.3175606727600098,0.0,0.0330391190946102,4.30966329574585,0.0,0.0898981839418411,0.1806969791650772,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.184360072016716,-6.244255065917969
RZAGPTGGVIINCF-UHFFFAOYSA-N,RZAGPTGGVIINCF,CC(C)(C)NC(=S)NC(=O)C12CC3CCC(CC(C3)C1)C2,geom_drugs,True,batch6,-6.924355983734131,0.2312874644994735,3.1139752864837646,4.537757873535156,2.633179187774658,1.0765018463134766,1.0,1.0,0.6666666865348816,2.0,1.8388514518737793,0.0,0.0,4.322638988494873,0.2791522443294525,0.0,0.6426724195480347,0.0,0.0,11.0,29.0,2.0,0.0,0.0,0.222432866692543,-6.924355983734131
RZCLOVSIWHOQFI-UHFFFAOYSA-N,RZCLOVSIWHOQFI,O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)nc1,geom_drugs,True,batch6,-5.508611679077148,0.388580322265625,2.577194929122925,3.684525966644287,2.0871260166168213,0.7284874320030212,1.0,0.9289505481719972,0.7647058963775635,0.0,2.119805097579956,0.0,0.0,5.551505088806152,0.3537928164005279,0.0,0.3121492266654968,0.0,0.0,3.0,15.0,2.0,1.0,0.0537333339452743,0.149997666478157,-5.508611679077148
RZEGAUHOOVLKOZ-UHFFFAOYSA-N,RZEGAUHOOVLKOZ,CC(C)NC(C)C(=O)c1ccc2ccccc2c1,geom_drugs,True,batch6,-6.179809093475342,0.3056133687496185,1.9728151559829712,2.814257860183716,1.8641184568405151,0.8718566298484802,1.0,1.0,0.8333333134651184,0.0,2.202690839767456,0.0,0.0375747755169868,5.400615692138672,0.4350863397121429,0.1260918378829956,0.1389189064502716,0.0,0.0,8.0,24.0,2.0,1.0,0.0,0.298924833536148,-6.179809093475342
RZGHIZHJFLSTIC-UHFFFAOYSA-N,RZGHIZHJFLSTIC,O=C(NNc1cc(Cl)ccc1Cl)c1cccnc1Cl,geom_drugs,True,batch6,-6.496170997619629,0.2850974202156067,1.3692551851272583,2.656525135040283,3.0703322887420654,0.8588960766792297,1.0,1.0,0.8421052694320679,1.0,1.675561785697937,0.0,0.0,1.6665765047073364,0.4139299690723419,0.0,1.0,1.0,0.2397231757640838,4.0,16.0,4.0,0.0,0.0,0.2361895889043808,-6.496170997619629
RZKJJJGXPVYJKY-UHFFFAOYSA-N,RZKJJJGXPVYJKY,O=C(Nc1ccc(Cl)c(Cl)c1)C1=Cc2ccccc2OC1,geom_drugs,True,batch6,-5.978335857391357,0.2578798830509186,3.989956855773926,3.62542724609375,0.5190456509590149,0.9296343922615052,1.0,0.9192217588424684,0.6190476417541504,1.0,1.9864699840545657,0.0,0.0,4.416820049285889,0.3848169147968292,0.0,0.7151495218276978,0.0,0.0,8.0,17.0,3.0,2.0,0.0,0.1312669664621353,-5.978335857391357
RZPGTGKGTHFUAC-UHFFFAOYSA-N,RZPGTGKGTHFUAC,COc1ccc(NC(=S)N2CCCC2)cc1OC,geom_drugs,True,batch6,-4.937192916870117,0.2774716019630432,3.32004451751709,4.186813831329346,1.6389766931533811,0.8745232820510864,1.0,0.8973469734191895,0.6666666865348816,1.0,2.0347959995269775,0.0,0.0,5.35904598236084,0.3693859279155731,0.0,0.8304886221885681,0.0,0.0,7.0,18.0,3.0,3.0,0.0,0.2115143686532974,-4.937192916870117
RZTBVIDBPCDVPL-ODLFYWEKSA-O,RZTBVIDBPCDVPL,CC(O)C[NH+](C)CC/C=C1/c2ccccc2CSc2ccccc21,geom_drugs,True,batch6,-4.531080722808838,0.2762859165668487,3.6658763885498047,4.780040740966797,2.465773105621338,1.188530445098877,1.0,1.0,0.5,1.0,2.0333707332611084,0.0,0.0804334953427314,1.9277263879776,0.0,0.1205543577671051,1.0,1.0,0.9999465346336364,10.0,24.0,2.0,2.0,0.0,0.1613578051328659,-4.531080722808838
SAGFPZZBRJTRAZ-UHFFFAOYSA-N,SAGFPZZBRJTRAZ,O=C1Nc2ccccc2N=C(c2ccccc2)C1N1CCOCC1,geom_drugs,True,batch6,-5.2411956787109375,0.2277303040027618,4.636140823364258,4.7176032066345215,1.0905171632766724,1.052731156349182,0.942507803440094,0.7676295638084412,0.4583333432674408,1.0,1.973931074142456,0.0,0.0,4.677201271057129,0.404156357049942,0.0,0.7769591212272644,0.0,0.0,1.0,13.0,2.0,3.0,0.0,0.1630363166332245,-5.2411956787109375
SAQIWNFPTKVSGJ-UHFFFAOYSA-N,SAQIWNFPTKVSGJ,O=C(NCc1ccc(F)cc1)c1cc2c(s1)CCCC2,geom_drugs,True,batch6,-5.7806196212768555,0.272011399269104,0.4306437075138092,1.9059550762176511,3.2082693576812744,0.9151254296302797,1.0,1.0,0.75,0.0,2.3978703022003174,0.0,0.0,2.365387201309204,0.0,0.0,0.5234615206718445,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1162792518734932,-5.7806196212768555
SARQLJLUWSKLQK-UHFFFAOYSA-N,SARQLJLUWSKLQK,CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O,geom_drugs,True,batch6,-5.94828462600708,0.2877661287784576,1.453444242477417,1.6056418418884275,3.094581127166748,0.8805161118507385,1.0,0.7980621457099915,0.800000011920929,0.0,2.187536239624023,0.0,0.0065875938162207,1.3477119207382202,0.6519438624382019,0.0155324423685669,1.0,0.0,0.0,3.0,15.0,5.0,1.0,0.0295000001788139,0.2564798593521118,-5.94828462600708
SAUOPQHAENKSCC-UHFFFAOYSA-N,SAUOPQHAENKSCC,CCC1(c2ccccc2)NC(=O)N(CC#N)C1=O,geom_drugs,True,batch6,-6.019612789154053,0.3440940380096435,2.260031223297119,3.18377685546875,1.892559051513672,0.7969319224357605,1.0,0.9192217588424684,0.8333333134651184,0.0,2.125842332839966,0.0,0.0213689561933279,3.1019935607910156,0.0,0.0428406633436679,0.7430609464645386,0.0,0.0,6.0,17.0,5.0,1.0,0.2199999988079071,0.3658007085323334,-6.019612789154053
SBFASELZJAXTPY-AATRIKPKSA-N,SBFASELZJAXTPY,Cc1cc(C)c(C(=O)/C=C/c2ccco2)c(=O)[nH]1,geom_drugs,True,batch6,-6.444436550140381,0.3330415487289428,1.210028886795044,1.4223862886428833,3.1443686485290527,0.7988817095756531,1.0,1.0,0.7777777910232544,0.0,2.222344160079956,0.0,0.0,1.991615653038025,0.3335768580436706,0.0,0.7369132041931152,0.0,0.0,4.0,19.0,3.0,1.0,0.0383750014007091,0.1774271577596664,-6.444436550140381
SBOGUIARLJYKSM-UHFFFAOYSA-N,SBOGUIARLJYKSM,S=C(Nc1ccc(Br)cc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,-5.911720275878906,0.2423004060983657,2.587050676345825,4.0424089431762695,2.6456339359283447,1.0482580661773682,1.0,1.0,0.6818181872367859,1.0,2.0865490436553955,0.0,0.0,4.3479084968566895,0.2995997071266174,0.0,0.6634637117385864,0.0,0.0,3.0,21.0,4.0,2.0,0.0,0.1360319703817367,-5.911720275878906
SBSQPMYPFOYWPS-UHFFFAOYSA-N,SBSQPMYPFOYWPS,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccc(Cl)cc1,geom_drugs,True,batch6,-5.442276954650879,0.2516686618328094,3.936324834823608,4.0592803955078125,1.2002713680267334,0.961634397506714,1.0,0.9548940062522888,0.5714285969734192,1.0,1.8437105417251587,0.0,0.0016270106425508,6.387742042541504,0.1977845877408981,0.0412774644792079,0.772190272808075,0.0,0.0,4.0,16.0,1.0,2.0,0.0,0.167949840426445,-5.442276954650879
SBVZLOZDECNZBC-UHFFFAOYSA-N,SBVZLOZDECNZBC,O=S(=O)(NC1CCSc2ccccc21)c1ccccc1,geom_drugs,True,batch6,-3.325506687164306,0.2011696994304657,5.252074718475342,5.15613317489624,0.1212173625826835,0.9300644993782043,0.7336087822914124,0.6460495591163635,0.4000000059604645,0.0,2.366271495819092,0.0,0.0,6.160037517547607,0.5330630540847778,0.0,0.5968237519264221,0.0,0.0,3.0,11.0,0.0,0.0,0.0,0.634101390838623,-3.325506687164306
SCBSNKVYYMLWEF-UHFFFAOYSA-N,SCBSNKVYYMLWEF,Cc1cc(C)cc(C(=O)NN2CCN(C)CC2)c1,geom_drugs,True,batch6,-5.134331703186035,0.3418486714363098,0.869430661201477,2.4479966163635254,2.8613455295562744,0.8863369226455688,1.0,1.0,0.8333333134651184,0.0,2.161813735961914,0.0,0.1322387158870697,2.7848546504974365,0.9021562933921814,0.1380609422922134,1.0,1.0,0.761924684047699,5.0,21.0,4.0,1.0,0.0,0.1568571627140045,-5.134331703186035
SCEHSLJXNLGIDD-TWGQIWQCSA-N,SCEHSLJXNLGIDD,C=CCN1C(=O)NC(=O)/C(=C/c2ccoc2)C1=O,geom_drugs,True,batch6,-4.935300350189209,0.3644594550132751,3.2976620197296143,3.8875088691711426,1.4656234979629517,0.7514838576316833,0.9805635213851928,0.7198113203048706,0.6666666865348816,1.0,1.8735650777816772,0.0,0.0204720571637153,2.7334556579589844,0.0,0.04323386028409,0.4940130710601806,0.0,0.0,2.0,13.0,4.0,1.0,0.2179999947547912,0.2106115520000457,-4.935300350189209
SCIDETGBTNSNHZ-UHFFFAOYSA-N,SCIDETGBTNSNHZ,O=C(Nc1ccccc1F)NC1CCCCCCC1,geom_drugs,True,batch6,-6.305482387542725,0.279054194688797,3.4756693840026855,4.326088905334473,1.6386650800704956,0.9112544655799866,1.0,1.0,0.6315789222717285,1.0,1.7006781101226809,0.0,0.0351649560034275,4.099252700805664,0.398518443107605,0.0430436134338378,0.1441672295331955,0.0,0.0,13.0,24.0,3.0,2.0,0.0,0.1708298176527023,-6.305482387542725
SCODDKHWLZWHLU-UHFFFAOYSA-N,SCODDKHWLZWHLU,CC(C)NC(=O)C(Sc1ccccc1)c1ccccc1,geom_drugs,True,batch6,-4.901571750640869,0.2129397690296173,4.050515651702881,3.4758381843566895,1.590603590011597,0.979670226573944,0.8592575192451477,0.7716982960700989,0.449999988079071,1.0,1.8366715908050537,0.0,0.0,4.969189643859863,0.5599841475486755,0.0,0.1214674934744834,0.0,0.0,3.0,15.0,0.0,1.0,0.0,0.1385163813829422,-4.901571750640869
SCRSKSPJJAAQPD-UHFFFAOYSA-N,SCRSKSPJJAAQPD,N#CC(C(=O)NC1CCCCC1)=C1CCCCC1,geom_drugs,True,batch6,-4.6770758628845215,0.2400491684675216,4.708102703094482,4.4824700355529785,0.3366674780845642,0.89835125207901,0.8495286703109741,0.8495286703109741,0.4444444477558136,0.0,2.183310031890869,0.0,0.0,5.144515514373779,0.3623508810997009,0.0,0.7450557351112366,0.0,0.0,2.0,17.0,0.0,1.0,0.0,0.1655540615320205,-4.6770758628845215
SCWVQAWEYPNWQF-UHFFFAOYSA-N,SCWVQAWEYPNWQF,O=C(CN1CCOCC1)NCc1ccccc1Cl,geom_drugs,True,batch6,-5.711911201477051,0.2905721664428711,1.830193281173706,1.7425211668014526,2.3242502212524414,0.8679283261299133,1.0,1.0,0.7777777910232544,0.0,2.385279655456543,0.0,0.0,1.8799281120300293,0.5585632920265198,0.0,1.0,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.3314300179481506,-5.711911201477051
SDEAHHUGHMJVOP-UHFFFAOYSA-N,SDEAHHUGHMJVOP,O=C(Cn1cc2c(n1)CCCCC2)Nc1ccccc1Cl,geom_drugs,True,batch6,-6.14268684387207,0.258940190076828,2.220885753631592,3.108218193054199,1.8474316596984863,0.9739641547203064,1.0,1.0,0.761904776096344,0.0,2.243697166442871,0.0,0.0,2.3032073974609375,0.0916619896888732,0.0,0.7059696912765503,0.0,0.0,3.0,19.0,4.0,1.0,0.0,0.2046941667795181,-6.14268684387207
SDLFIXBMUHLBDY-UHFFFAOYSA-N,SDLFIXBMUHLBDY,CC(C(=O)Nc1ccc(F)c(F)c1F)N1CCCCCC1,geom_drugs,True,batch6,-6.3645339012146,0.3165723085403442,1.72599458694458,3.281806468963623,2.2648632526397705,0.9543225765228271,1.0,1.0,0.761904776096344,0.0,2.2743539810180664,0.0,0.120636835694313,3.774676561355591,0.5702991485595703,0.131019726395607,1.0,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1553553789854049,-6.3645339012146
SDUQTFVVWCVVOO-UHFFFAOYSA-N,SDUQTFVVWCVVOO,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1C,geom_drugs,True,batch6,-5.355643272399902,0.2475571632385254,2.7469680309295654,3.827320337295532,1.953838348388672,0.9839426279067992,1.0,0.9711086750030518,0.6190476417541504,1.0,2.0537688732147217,0.0,0.0,5.416166305541992,0.1362212151288986,0.0,0.8544626235961914,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.1264698207378387,-5.355643272399902
SDVGEZOOECNJRR-UHFFFAOYSA-N,SDVGEZOOECNJRR,N#CC1=C(N)Oc2c(sc3ccccc23)C1c1ccco1,geom_drugs,True,batch6,-5.95560359954834,0.2758834064006805,3.3213229179382324,3.9861109256744385,1.665621042251587,0.8780502080917358,1.0,0.9410965442657472,0.6190476417541504,1.0,1.715996503829956,0.0,0.0,5.6122660636901855,0.0,0.0,0.2075767815113067,0.0,0.0,5.0,16.0,1.0,3.0,0.0507499985396862,0.1626859009265899,-5.95560359954834
SEFLPDGXFQMXCS-WLRTZDKTSA-N,SEFLPDGXFQMXCS,Cc1scc(C(=O)N/N=C/c2ccsc2)c1C,geom_drugs,True,batch6,-5.028966903686523,0.3260042071342468,1.2531421184539795,1.6863406896591189,3.2901084423065186,0.8086594939231873,1.0,0.8195165395736694,0.7647058963775635,0.0,2.292224645614624,0.0,0.0,1.9658352136611936,0.577247679233551,0.0,0.6478903293609619,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1502696275711059,-5.028966903686523
SEGKOQAMTOQPAL-UHFFFAOYSA-N,SEGKOQAMTOQPAL,Cc1cc(Cl)ccc1OCC(=O)NC1CCCC1,geom_drugs,True,batch6,-5.504145622253418,0.2736583650112152,1.771963119506836,1.5510321855545044,3.1651010513305664,0.8831828236579895,1.0,0.9589627385139464,0.7222222089767456,1.0,1.7970675230026243,0.0,0.0,2.502080202102661,0.6111453771591187,0.0,0.4730165004730224,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1389966905117035,-5.504145622253418
SFLQIDPCXCBBAD-UWRKFWHCSA-N,SFLQIDPCXCBBAD,COC(=O)c1cccc(C23CC4(C2)[C@H](CN(C)[C@@H]4c2ccccc2)C3c2ccccc2)c1,geom_drugs,True,batch6,-4.500669956207275,0.2601333558559418,5.704360485076904,5.2848615646362305,-0.2028846740722656,1.4579784870147705,1.0,1.0,0.40625,0.0,2.1713502407073975,0.0,0.0225185249000787,5.504952430725098,0.6099745035171509,0.0849905014038086,0.5489156246185303,0.0,0.0,8.0,23.0,1.0,1.0,0.0,0.2244005501270294,-4.500669956207275
SFOQCAQONFWEDL-NTMALXAHSA-N,SFOQCAQONFWEDL,CN/C=C1\C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c21,geom_drugs,True,batch6,-3.673032522201538,0.2120954096317291,4.886595249176025,4.518933296203613,0.1763901114463806,0.9052329659461976,0.7059800624847412,0.59416264295578,0.4285714328289032,0.0,2.137938976287842,0.0,0.0230508260428905,3.617727041244507,0.0,0.048157300800085,0.5468549728393555,0.0,0.0,1.0,10.0,2.0,2.0,0.056933332234621,0.2548276782035827,-3.673032522201538
SFUWCNMJJPKLAD-UHFFFAOYSA-O,SFUWCNMJJPKLAD,CCC(C)[NH+]1CCCC1C(=O)Nc1c(C)cc(C)cc1C,geom_drugs,True,batch6,-5.995693683624268,0.2531152367591858,2.2224085330963135,3.5880913734436035,2.1885766983032227,1.0872257947921753,1.0,1.0,0.761904776096344,0.0,2.2451679706573486,0.0,0.0046488121151924,6.231229305267334,0.2717001140117645,0.0924665331840515,0.3149320781230926,0.0,0.0,12.0,26.0,3.0,2.0,0.0,0.1363511830568313,-5.995693683624268
SGBODDRGQKZBFJ-UHFFFAOYSA-N,SGBODDRGQKZBFJ,CCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1,geom_drugs,True,batch6,-4.66648006439209,0.35950967669487,2.740522623062134,2.066333770751953,2.338093519210815,0.7842867374420166,1.0,0.8714034557342529,0.6666666865348816,0.0,2.295457124710083,0.0,0.0343990214169025,2.0793848037719727,0.6782140731811523,0.0470858551561832,0.2887137532234192,0.0,0.0,1.0,17.0,3.0,2.0,0.0854000002145767,0.1521583646535873,-4.66648006439209
SGGKYJIDDINKSA-UHFFFAOYSA-N,SGGKYJIDDINKSA,Cc1ccc(NCC(=O)c2ccc(C)cc2)cc1,geom_drugs,True,batch6,-5.443679332733154,0.2895651757717132,0.7314802408218384,2.230663776397705,3.308347463607788,0.850551962852478,1.0,1.0,0.7777777910232544,1.0,2.0687994956970215,0.0,0.0,1.1462711095809937,0.7555387020111084,0.0,1.0,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1544225662946701,-5.443679332733154
SGJSZCPFYGMNAM-UHFFFAOYSA-N,SGJSZCPFYGMNAM,Cn1cc(CN2CCc3sccc3C2)c(-c2ccccc2F)n1,geom_drugs,True,batch6,-5.637843132019043,0.2852523624897003,3.855005979537964,2.831561326980591,0.9839388728141784,1.0383942127227783,1.0,0.9970521926879884,0.52173912525177,0.0,2.377894401550293,0.0,0.0721299275755882,3.249040126800537,0.0682557225227356,0.1443466246128082,0.4814491271972656,0.0,0.0,9.0,20.0,1.0,1.0,0.0,0.1392363458871841,-5.637843132019043
SGNJXCWXOZTVAC-UHFFFAOYSA-N,SGNJXCWXOZTVAC,CCC(=O)n1nc(-c2ccc(Cl)cc2)nc1N,geom_drugs,True,batch6,-6.220465660095215,0.3539468348026275,1.689975380897522,1.3405131101608276,2.7676045894622803,0.7591111063957214,1.0,0.85518878698349,0.8235294222831726,1.0,1.9822486639022827,0.0,0.0,4.140981197357178,0.6422666907310486,0.0,0.3604136705398559,0.0,0.0,1.0,13.0,4.0,1.0,0.1840000003576278,0.1268762648105621,-6.220465660095215
SGYSZZKWPYOXTR-UHFFFAOYSA-N,SGYSZZKWPYOXTR,Cc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1,geom_drugs,True,batch6,-6.909979343414307,0.3262174129486084,0.7680372595787048,1.35835862159729,2.956049919128418,0.9723297357559204,1.0,0.9929835200309752,0.8095238208770752,0.0,2.260948419570923,0.0,0.1489590853452682,3.336143732070923,0.638890266418457,0.1496509313583374,1.0,2.0,1.1568264961242676,6.0,17.0,4.0,3.0,0.0,0.1182712242007255,-6.909979343414307
SHERPGGHJQVOJJ-UHFFFAOYSA-N,SHERPGGHJQVOJJ,COc1ccc(N2CC(O)(c3ccc(C)cc3)[N+]3=C2CCCC3)cc1,geom_drugs,True,batch6,-6.448383331298828,0.2401962131261825,3.8631722927093506,4.859925270080566,2.5212461948394775,1.1583082675933838,1.0,1.0,0.5600000023841858,1.0,2.0722501277923584,0.0,0.0,5.562870025634766,0.2868556082248688,0.0,0.8290701508522034,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.2154137194156646,-6.448383331298828
SHGKGDFOIKLBFD-UHFFFAOYSA-N,SHGKGDFOIKLBFD,CC(C)(C)P(=O)(NCc1ccccc1)c1ccccc1,geom_drugs,True,batch6,-5.369105815887451,0.2259378582239151,3.963992118835449,4.2941813468933105,1.3740307092666626,1.0112115144729614,0.885080873966217,0.7976417541503906,0.449999988079071,0.0,2.1064627170562744,0.0,0.0,5.710436820983887,0.2594487071037292,0.0,0.5196122527122498,0.0,0.0,4.0,16.0,1.0,0.0,0.0,0.1571132242679596,-5.369105815887451
SHWJSQJOLTUVBC-UHFFFAOYSA-N,SHWJSQJOLTUVBC,COc1ccc(N2CC(O)(c3ccc(F)cc3)[N+]3=C2CCCC3)cc1,geom_drugs,True,batch6,-6.584367275238037,0.2405396550893783,3.8419322967529297,4.814065456390381,2.519415855407715,1.115928292274475,1.0,1.0,0.5600000023841858,1.0,2.001438856124878,0.0,0.0,5.521210670471191,0.2917853891849518,0.0,0.8345527648925781,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.1588102728128433,-6.584367275238037
SHXSWEWILHWEOF-UHFFFAOYSA-N,SHXSWEWILHWEOF,CCOC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1,geom_drugs,True,batch6,-5.796387672424316,0.2802274227142334,1.7972216606140137,2.8465778827667236,2.6463265419006348,0.8812616467475891,1.0,0.9427480697631836,0.7368420958518982,1.0,1.8471171855926511,0.0,0.012773597612977,5.458366394042969,0.3607017397880554,0.045715395361185,0.7955431938171387,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1343377828598022,-5.796387672424316
SHZVMOSOEGPDJR-UHFFFAOYSA-N,SHZVMOSOEGPDJR,CC(=Nc1ccccc1)C1=C(O)CC(C)(C)CC1=O,geom_drugs,True,batch6,-6.995978832244873,0.2770825922489166,1.5371037721633911,2.722797393798828,2.953876256942749,0.899957001209259,1.0,1.0,0.7894737124443054,0.0,2.215183734893799,0.0,0.0,2.6206037998199463,0.0,0.0,0.820732593536377,0.0,0.0,8.0,25.0,3.0,1.0,0.0,0.1470602601766586,-6.995978832244873
SIAKKEQZCZJEGM-UHFFFAOYSA-N,SIAKKEQZCZJEGM,CC1(C)NC(=O)NC2(C)NC(=O)NC(C)(C)C12,geom_drugs,True,batch6,-5.199665069580078,0.286367654800415,3.785716772079468,4.526124000549316,1.6859941482543943,0.8147670030593872,0.9164573550224304,0.6241747736930847,0.5882353186607361,2.0,1.7316590547561646,0.0,0.0122084571048617,4.648934841156006,0.1989372223615646,0.0412697307765483,0.6203374862670898,0.0,0.0,8.0,13.0,4.0,2.0,0.2473333328962326,0.2504659593105316,-5.199665069580078
SIAQFVIRDNTJBR-UHFFFAOYSA-N,SIAQFVIRDNTJBR,Cc1ccsc1CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,-5.986571311950684,0.3107650578022003,2.7207694053649902,3.858973264694214,2.427853584289551,0.9216057062149048,1.0,0.9751774072647096,0.6315789222717285,0.0,2.226163625717163,0.0,0.0904048383235931,4.413957118988037,0.3907624185085296,0.1306759566068649,0.8592113256454468,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1582754701375961,-5.986571311950684
SINQWQGSNLHLHG-UHFFFAOYSA-N,SINQWQGSNLHLHG,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCC3)c(C)c1,geom_drugs,True,batch6,-5.465736389160156,0.2425552457571029,3.219052314758301,4.383119583129883,2.50236439704895,1.042953372001648,1.0,0.9232904314994812,0.5454545617103577,1.0,1.996744394302368,0.0,0.0,4.51230525970459,0.4833250641822815,0.0,0.5547360777854919,0.0,0.0,9.0,19.0,2.0,0.0,0.0,0.1439803391695022,-5.465736389160156
SIVSDSCNQXXWEB-UHFFFAOYSA-N,SIVSDSCNQXXWEB,O=S(=O)(Nc1ccccn1)c1ccc(C(F)(F)F)cc1Cl,geom_drugs,True,batch6,-5.923825263977051,0.2859520018100738,0.8326523900032043,2.1940975189208984,3.195960521697998,0.8783082365989685,1.0,1.0,0.8095238208770752,0.0,2.333271026611328,0.0,0.0004064205277245,6.468296051025391,0.0719654336571693,0.011742565780878,0.4448229670524597,0.0,0.0,3.0,16.0,4.0,1.0,0.0,0.2408482432365417,-5.923825263977051
SIWBAJCUIRFACZ-UHFFFAOYSA-N,SIWBAJCUIRFACZ,O=C(Nc1cc2c(cc1Br)OCCCO2)c1ccccc1,geom_drugs,True,batch6,-5.802872657775879,0.2550702095031738,3.436922788619995,4.216762542724609,2.141313314437866,0.9411039352416992,1.0,0.974381685256958,0.6190476417541504,1.0,2.013275384902954,0.0,0.0,5.760081768035889,0.2596957385540008,0.0,0.3243466317653656,0.0,0.0,7.0,18.0,3.0,3.0,0.0,0.1483365446329116,-5.802872657775879
SJBBMLXSJOSKBD-UHFFFAOYSA-O,SJBBMLXSJOSKBD,COc1cccc(C[NH2+]Cc2ccco2)c1O,geom_drugs,True,batch6,-5.98898458480835,0.4006436765193939,2.5043859481811523,3.5408456325531006,2.3341758251190186,0.7821935415267944,1.0,0.8973469734191895,0.7058823704719543,1.0,2.094543218612671,0.0,0.1444375365972519,2.950608015060425,0.70353102684021,0.1467009633779525,1.0,1.0,0.7399965524673462,9.0,18.0,3.0,3.0,0.0,0.147622212767601,-5.98898458480835
SJBLZFFFAAMGOF-UHFFFAOYSA-N,SJBLZFFFAAMGOF,Cc1ccccc1NC(=O)C1COc2ccccc2O1,geom_drugs,True,batch6,-6.24539852142334,0.2892166078090668,1.6046106815338137,3.0350728034973145,2.687233209609986,0.8707669973373413,1.0,1.0,0.75,0.0,2.351179838180542,0.0,0.0,2.7859408855438232,0.6452386975288391,0.0,0.9043453335762024,0.0,0.0,6.0,19.0,4.0,3.0,0.0,0.1944608688354492,-6.24539852142334
SJDVXCZQYJPNDB-UHFFFAOYSA-N,SJDVXCZQYJPNDB,O=C1CC(c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1,geom_drugs,True,batch6,-5.2052001953125,0.2512321174144745,4.351088523864746,3.816920757293701,1.352282166481018,0.9599713087081908,1.0,0.8973469734191895,0.5,1.0,1.6995441913604736,0.0,0.0,8.407450675964355,0.1334497183561325,0.0,0.2694871127605438,0.0,0.0,5.0,18.0,2.0,2.0,0.0308666657656431,0.4927951395511627,-5.2052001953125
SJHUAJBYDXCEGC-QGOAFFKASA-N,SJHUAJBYDXCEGC,CC1CCCCN1C(=O)C12CCC(C)(/C(=N/O)C1)C2(C)C,geom_drugs,True,batch6,-6.342251300811768,0.2434447109699249,3.4412264823913574,4.444573879241943,2.087507486343384,1.0562293529510498,1.0,1.0,0.6190476417541504,1.0,1.903133988380432,0.0,0.0032996907830238,6.622928142547607,0.0,0.1234807670116424,0.750775158405304,0.0,0.0,6.0,27.0,2.0,0.0,0.0,0.2136707901954651,-6.342251300811768
SJLIGIHNAVEWAO-UHFFFAOYSA-N,SJLIGIHNAVEWAO,CCn1nccc1C(=O)NC1=C(C#N)CCC1,geom_drugs,True,batch6,-5.458499431610107,0.3556748330593109,2.091320514678955,3.491133451461792,2.5949463844299316,0.7694336771965027,1.0,0.9192217588424684,0.8235294222831726,0.0,2.2997679710388184,0.0,0.0,3.551957130432129,0.3801606297492981,0.0,0.452332079410553,0.0,0.0,6.0,16.0,4.0,0.0,0.1428000032901764,0.1570671945810318,-5.458499431610107
SJOCPYUKFOTDAN-ZSOIEALJSA-N,SJOCPYUKFOTDAN,COC(=O)c1sc(SC)c2c1CC(C)(C)C/C2=N/O,geom_drugs,True,batch6,-4.130461692810059,0.2397092431783676,4.085008144378662,4.621389389038086,1.5775302648544312,0.932301104068756,0.8454262018203735,0.6460495591163635,0.5263158082962036,0.0,2.2426581382751465,0.0,0.0248012784868478,4.612550258636475,0.0,0.081684723496437,0.6421828269958496,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.1637874543666839,-4.130461692810059
SJUABYXAEFHESU-VBKFSLOCSA-N,SJUABYXAEFHESU,Cc1cccc(N/N=C2/COC(C)(C)CC2=O)c1,geom_drugs,True,batch6,-5.369476318359375,0.3011155724525451,1.7040187120437622,1.7626575231552124,2.9765849113464355,0.847770631313324,1.0,0.949233889579773,0.7222222089767456,0.0,2.338520050048828,0.0,0.0,2.503195285797119,0.4520229995250702,0.0,0.9400809407234192,0.0,0.0,3.0,19.0,4.0,1.0,0.0,0.1339493542909622,-5.369476318359375
SJZYHZQOCVSVPE-UHFFFAOYSA-N,SJZYHZQOCVSVPE,S=C(NC1CC1)N1CCN(C(=S)NC2CC2)CC1,geom_drugs,True,batch6,-4.475463390350342,0.2568526268005371,2.0846099853515625,2.847484588623047,1.9584438800811768,0.9336487650871276,1.0,0.9751774072647096,0.7222222089767456,1.0,1.9380282163619995,0.0,0.0,1.28479266166687,0.9297394156455994,0.0,1.0,0.0,0.0,8.0,20.0,3.0,4.0,0.0,0.2004445344209671,-4.475463390350342
SKARHTBXRZNOFQ-UHFFFAOYSA-N,SKARHTBXRZNOFQ,O=C(O)c1sccc1NC(=O)c1c(Cl)cccc1Cl,geom_drugs,True,batch6,-4.659972190856934,0.2912071943283081,3.336494207382202,3.887028694152832,1.4667823314666748,0.8416917324066162,0.9863906502723694,0.8430428504943848,0.6315789222717285,1.0,2.0501184463500977,0.0,0.0,3.827272891998291,0.3310636579990387,0.0,0.7779985070228577,0.0,0.0,5.0,13.0,2.0,1.0,0.0533333346247673,0.2088843435049057,-4.659972190856934
SKGFSPRJOOFWHT-UHFFFAOYSA-N,SKGFSPRJOOFWHT,O=S(=O)(Nc1cccc(CO)c1)c1cccs1,geom_drugs,True,batch6,-5.450993537902832,0.3240742981433868,2.535207509994507,3.8227243423461914,2.207587480545044,0.7842293977737427,1.0,0.7457547783851624,0.7058823704719543,2.0,1.852772116661072,0.0,0.0,5.519412040710449,0.1385727971792221,0.0,0.8709116578102112,1.0,0.3999444842338562,6.0,13.0,3.0,1.0,0.0799999982118606,0.1350037306547165,-5.450993537902832
SKJCULCINIRVDO-UHFFFAOYSA-N,SKJCULCINIRVDO,CO/C([O-])=N/c1c[n+](-c2ccc(C)cc2)no1,geom_drugs,True,batch6,-6.175638675689697,0.3955800831317901,1.6119723320007324,1.6063332557678225,3.126967430114746,0.7301505208015442,1.0,0.8454599976539612,0.7647058963775635,1.0,1.972680926322937,0.0,0.0407068654894828,3.9836621284484863,0.5457382798194885,0.047461949288845,0.284328281879425,0.0,0.0,4.0,15.0,4.0,0.0,0.1617777794599533,0.16134113073349,-6.175638675689697
SKSMOJQROXCHSE-UHFFFAOYSA-N,SKSMOJQROXCHSE,CC(=O)c1cn(N2CCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch6,-7.007250785827637,0.3749492466449737,2.550791025161743,1.8187355995178225,2.006239414215088,0.7655340433120728,1.0,0.949233889579773,0.7647058963775635,0.0,2.238899946212769,0.0,0.0359154120087623,2.3409183025360107,0.517803966999054,0.0431927107274532,0.6163104176521301,0.0,0.0,3.0,20.0,4.0,1.0,0.1685555577278137,0.1557487398386001,-7.007250785827637
SKUOWORXAYFSPD-UHFFFAOYSA-N,SKUOWORXAYFSPD,CNC(=O)C12CCC(C)(c3nc4cc(C)c(C)cc4nc31)C2(C)C,geom_drugs,True,batch6,-5.84605598449707,0.2404772192239761,3.3079309463500977,2.7578279972076416,1.7342922687530518,1.1212615966796875,1.0,1.0,0.5833333134651184,1.0,1.8857849836349487,0.0,0.0,5.893130302429199,0.3069378733634949,0.0,0.2671270370483398,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1394810229539871,-5.84605598449707
SLDLOBWEFLKNRB-UHFFFAOYSA-N,SLDLOBWEFLKNRB,O=C(CNc1ccccc1Cl)c1ccc(Br)cc1,geom_drugs,True,batch6,-5.731719970703125,0.2859357595443725,1.052907943725586,1.491824507713318,2.876298189163208,0.8572903275489807,1.0,1.0,0.8333333134651184,1.0,2.04343581199646,0.0,0.0,2.18931245803833,0.0,0.0,0.7229531407356262,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.1683883666992187,-5.731719970703125
SLDRBJYQYWWNTB-UHFFFAOYSA-N,SLDRBJYQYWWNTB,O=C1C=C(c2ccccc2)C(=O)N1Nc1ccccc1,geom_drugs,True,batch6,-6.49489688873291,0.2908255755901336,1.5722588300704956,2.6632466316223145,3.0290846824645996,0.8482867479324341,1.0,1.0,0.800000011920929,1.0,1.790461540222168,0.0,0.0,2.245955228805542,0.0,0.0,0.8030214309692383,0.0,0.0,6.0,18.0,4.0,0.0,0.0,0.145366683602333,-6.49489688873291
SLJCMMGFIBWMMQ-UHFFFAOYSA-N,SLJCMMGFIBWMMQ,CCc1ccc(N=C2N=C(N)c3ccccc32)cc1,geom_drugs,True,batch6,-5.858772277832031,0.3081403076648712,2.5192782878875732,3.7708237171173096,2.400592088699341,0.8463082313537598,1.0,1.0,0.7368420958518982,1.0,1.8280891180038452,0.0,0.0359942615032196,4.176083087921143,0.0,0.0913493558764457,0.0967736691236496,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.0505929142236709,-5.858772277832031
SLQDTAAKPOUONN-UHFFFAOYSA-N,SLQDTAAKPOUONN,CC(=O)Nc1ccc(Cl)cc1C1COC(=O)C1=N,geom_drugs,True,batch6,-6.201594829559326,0.3027828335762024,3.850862503051758,4.364741802215576,1.583095669746399,0.7875555753707886,0.9166844487190248,0.8292453289031982,0.6111111044883728,2.0,1.8283625841140747,0.0,0.0046387403272092,6.236686706542969,0.3870587944984436,0.0465166196227073,0.2772642970085144,1.0,0.4511927664279938,5.0,13.0,1.0,2.0,0.0641666650772094,0.1519623398780822,-6.201594829559326
SLSRGZUSUKVQAR-MRXNPFEDSA-N,SLSRGZUSUKVQAR,FC(F)(F)c1cc(CCN2C(=S)NC[C@@H]2c2ccccc2)cc(C(F)(F)F)c1,geom_drugs,True,batch6,-5.376789093017578,0.2401851862668991,5.367726802825928,4.207668781280518,-1.0586445331573486,1.1876128911972046,1.0,0.9970521926879884,0.4285714328289032,1.0,1.964773654937744,0.0,0.0002047679008683,7.20737886428833,0.6603979468345642,0.0113463206216692,0.6481815576553345,0.0,0.0,12.0,20.0,2.0,2.0,0.0,0.2012167274951934,-5.376789093017578
SLVMESMUVMCQIY-UHFFFAOYSA-N,SLVMESMUVMCQIY,CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,geom_drugs,True,batch6,-4.662464141845703,0.2771528959274292,4.40297269821167,5.052743434906006,1.976669430732727,1.269706130027771,1.0,1.0,0.5,0.0,2.144094944000244,0.0,0.0603189319372177,3.217865467071533,0.0,0.1206474900245666,0.5453193187713623,0.0,0.0,7.0,28.0,2.0,2.0,0.0,0.2186643034219741,-4.662464141845703
SLVVATXCONJWRI-UHFFFAOYSA-N,SLVVATXCONJWRI,O=C(Nc1cccc(Cl)c1)Nc1ccc(Br)cc1F,geom_drugs,True,batch6,-5.644233226776123,0.2967137694358825,2.131891965866089,3.044219493865967,2.996788501739502,0.8552544713020325,1.0,0.8475168943405151,0.6842105388641357,1.0,2.077822208404541,0.0,0.0215564649552106,3.2450461387634277,0.0,0.0431348085403442,0.6549753546714783,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.1412606388330459,-5.644233226776123
SLYIFTMFXFYPBW-UHFFFAOYSA-N,SLYIFTMFXFYPBW,O=C(NCc1ccccc1)C12CC3CC(CC(Br)(C3)C1)C2,geom_drugs,True,batch6,-5.63853120803833,0.253561794757843,2.3343253135681152,3.686103343963623,2.408102035522461,1.0257490873336792,1.0,1.0,0.7142857313156128,0.0,2.362323045730591,0.0,0.0,3.3584799766540527,0.0,0.0,0.6663681268692017,0.0,0.0,9.0,27.0,2.0,1.0,0.0,0.1306410282850265,-5.63853120803833
SMBVLTDYPBOIRN-UHFFFAOYSA-N,SMBVLTDYPBOIRN,Cc1ccc(C(c2cc(Cl)c3cccnc3c2O)N2CCN(C)CC2)cc1,geom_drugs,True,batch6,-4.068783283233643,0.2556427419185638,4.8873467445373535,4.859806537628174,0.9855259656906128,1.2574623823165894,0.9765886664390564,0.8276538848876953,0.3333333432674408,1.0,1.6507039070129397,0.0,0.0477379970252513,2.017113208770752,0.0,0.1354605108499527,0.4491753876209259,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1329056024551391,-4.068783283233643
SMIAHNNUVZYXLO-UHFFFAOYSA-N,SMIAHNNUVZYXLO,Cc1noc(C)c1C(=O)NCc1ccccc1Br,geom_drugs,True,batch6,-5.576123237609863,0.3035894334316253,1.7424442768096924,3.0054614543914795,2.7642295360565186,0.84344083070755,1.0,1.0,0.7777777910232544,0.0,2.1641061305999756,0.0,0.0,3.630717277526855,0.0,0.0,0.6703686714172363,0.0,0.0,9.0,20.0,2.0,1.0,0.0,0.1870855540037155,-5.576123237609863
SMKYAUMSQIBMSL-UHFFFAOYSA-N,SMKYAUMSQIBMSL,CCc1ccc(CNCc2ccc(F)cc2)cc1,geom_drugs,True,batch6,-5.978062152862549,0.3526324033737182,2.5835864543914795,3.2730581760406494,1.9101533889770508,0.8613907098770142,1.0,1.0,0.6666666865348816,1.0,1.9623090028762815,0.0,0.1529269963502884,3.491454601287842,0.5883275866508484,0.1562093496322631,1.0,0.0,0.0,7.0,22.0,1.0,1.0,0.0,0.1256824284791946,-5.978062152862549
SMOWIYACDSMUPZ-UHFFFAOYSA-N,SMOWIYACDSMUPZ,C=CCNC(=O)C1CC1(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,-3.34161376953125,0.2475645691156387,3.980772018432617,4.1337199211120605,1.1236664056777954,0.9838852882385254,1.0,1.0,0.523809552192688,1.0,1.9328904151916504,0.0,0.0,4.977145671844482,0.4774873256683349,0.0,0.7409436106681824,0.0,0.0,7.0,20.0,0.0,1.0,0.0,0.1548420339822769,-3.34161376953125
SMPZQRNDZKZJBV-UHFFFAOYSA-N,SMPZQRNDZKZJBV,CCCC(=O)c1c(NC(C)C)cc(C)oc1=O,geom_drugs,True,batch6,-5.352095127105713,0.3108537197113037,2.849261522293091,3.707443952560425,1.7808548212051392,0.8330609202384949,1.0,0.8454599976539612,0.7647058963775635,1.0,1.8441522121429443,0.0,0.0245294570922851,3.1595637798309326,0.0,0.0490789748728275,0.3086786270141601,0.0,0.0,8.0,16.0,4.0,2.0,0.0,0.1652305871248245,-5.352095127105713
SMQCZQQUXDJUOE-UHFFFAOYSA-N,SMQCZQQUXDJUOE,O=C(NCC1CCCO1)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,-5.558543682098389,0.3361384272575378,1.270162582397461,2.830460786819458,2.7312428951263428,0.7946953177452087,1.0,1.0,0.8333333134651184,0.0,2.3800978660583496,0.0,0.0,2.7564620971679688,0.7567270398139954,0.0,0.768096387386322,0.0,0.0,7.0,24.0,3.0,2.0,0.0,0.1523707211017608,-5.558543682098389
SMSWZQWPPPWQOA-UHFFFAOYSA-N,SMSWZQWPPPWQOA,Cc1c(C)c(C)c2[nH]c(-c3ccc4c(c3)OCO4)nc2c1C,geom_drugs,True,batch6,-5.769159317016602,0.3028371334075928,3.3766841888427734,2.5260117053985596,1.146375060081482,0.9710107445716858,1.0,0.86733478307724,0.6363636255264282,2.0,1.942884922027588,0.0,0.1409977078437805,2.5924432277679443,0.720962643623352,0.1546284109354019,0.5994146466255188,1.0,0.9426679015159608,8.0,15.0,4.0,2.0,0.0,0.0668676421046257,-5.769159317016602
SMUOPVMIAAVILN-LFIBNONCSA-N,SMUOPVMIAAVILN,O=C(Cc1ccccc1)N/N=C/c1cccnc1,geom_drugs,True,batch6,-5.574528217315674,0.3305742442607879,2.125044584274292,3.307936191558838,3.053901433944702,0.8022652268409729,1.0,0.8714034557342529,0.6666666865348816,0.0,2.178812265396118,0.0,0.0,3.4641330242156982,0.0,0.0,0.4551757276058197,0.0,0.0,1.0,16.0,3.0,0.0,0.0,0.1794268935918808,-5.574528217315674
SMWKMBPDSQTSOX-UHFFFAOYSA-N,SMWKMBPDSQTSOX,CSc1cccc(NC(=O)N2CCN(C)CC2)c1,geom_drugs,True,batch6,-6.048000335693359,0.2978728711605072,0.741739809513092,2.1089789867401123,3.2371814250946045,0.8879140019416809,1.0,1.0,0.8888888955116272,0.0,2.230897903442383,0.0,0.0359466560184955,1.4070357084274292,0.818087637424469,0.0802957192063331,0.47723388671875,0.0,0.0,8.0,24.0,4.0,3.0,0.0,0.2130332291126251,-6.048000335693359
SNKDHYGIZNNNCR-UHFFFAOYSA-N,SNKDHYGIZNNNCR,O=C(Nc1ccc(SC(F)(F)F)cc1)c1ccccn1,geom_drugs,True,batch6,-4.7441325187683105,0.3090867698192596,1.473609209060669,1.191535234451294,2.2801320552825928,0.8365877866744995,1.0,1.0,0.75,0.0,2.328557252883911,0.0,0.0031845199409872,5.80350923538208,0.6949084997177124,0.0173374079167842,0.5814461708068848,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.1271556615829467,-4.7441325187683105
SNQVPUGUYUOHIU-UHFFFAOYSA-N,SNQVPUGUYUOHIU,COc1ccccc1CC(=O)Nc1cccc(C)n1,geom_drugs,True,batch6,-5.493624210357666,0.2934804260730743,0.8969824910163879,2.4164421558380127,2.9888486862182617,0.8620501756668091,1.0,1.0,0.8947368264198303,0.0,2.2620491981506348,0.0,0.0,2.2549803256988525,0.9390329718589784,0.0,0.9542741775512696,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.152075245976448,-5.493624210357666
SNXFCCCCGJARBD-UHFFFAOYSA-N,SNXFCCCCGJARBD,O=C(NCCc1ccncc1)Nc1ccccc1,geom_drugs,True,batch6,-4.880457878112793,0.3235217332839966,3.96830153465271,3.3578550815582275,0.7258870005607605,0.8174910545349121,1.0,0.7976417541503906,0.6111111044883728,1.0,1.9528350830078125,0.0,0.0302567891776561,4.449953556060791,0.4862021207809448,0.0447153449058532,0.7262709140777588,1.0,0.276047021150589,7.0,16.0,3.0,2.0,0.0,0.1535377651453018,-4.880457878112793
SOAVZSZNPQVIGA-UHFFFAOYSA-N,SOAVZSZNPQVIGA,O=C(Cc1ccc(F)cc1)NCCc1ccccc1,geom_drugs,True,batch6,-5.264882564544678,0.2891219556331634,2.2465686798095703,3.3861324787139893,1.930595636367798,0.8709677457809448,1.0,1.0,0.7368420958518982,0.0,2.1439402103424072,0.0,0.0,3.5759220123291016,0.0,0.0,0.6722613573074341,0.0,0.0,2.0,20.0,2.0,0.0,0.0,0.1760776937007904,-5.264882564544678
SODHRHDNLVKYGS-UHFFFAOYSA-N,SODHRHDNLVKYGS,CCC(C)c1ccc(NC(=O)c2cccs2)cc1,geom_drugs,True,batch6,-5.194396018981934,0.2870797514915466,2.0723776817321777,3.240964412689209,2.004242181777954,0.8753834962844849,1.0,1.0,0.7777777910232544,0.0,2.2143139839172363,0.0,0.0,4.501306056976318,0.3636451959609985,0.0,0.6546502113342285,0.0,0.0,9.0,26.0,2.0,1.0,0.0,0.1351846605539322,-5.194396018981934
SODUVXLSYBYITG-UHFFFAOYSA-N,SODUVXLSYBYITG,Cc1cc(C)cc(NC(=O)Nn2cnnc2)c1,geom_drugs,True,batch6,-5.857222557067871,0.3630623519420624,3.198564052581787,3.756877899169922,1.3594058752059937,0.7506809830665588,1.0,0.8973469734191895,0.7058823704719543,2.0,1.9176384210586548,0.0,0.027348781004548,4.565958023071289,0.3176058530807495,0.0436032749712467,1.0,0.0,0.0,10.0,18.0,3.0,1.0,0.0986666679382324,0.1900617629289627,-5.857222557067871
SODWLFGVFNKBBJ-UHFFFAOYSA-N,SODWLFGVFNKBBJ,O=C(NCC(O)c1ccccc1)c1cccs1,geom_drugs,True,batch6,-6.2058329582214355,0.335646778345108,2.0969483852386475,1.5137676000595093,2.4033050537109375,0.7821935415267944,1.0,0.94516521692276,0.7647058963775635,1.0,1.9252772331237793,0.0,0.0,2.2086639404296875,0.0,0.0,0.586243212223053,0.0,0.0,8.0,18.0,2.0,2.0,0.0,0.1307252943515777,-6.2058329582214355
SOFOHNSSJHEKBZ-UHFFFAOYSA-N,SOFOHNSSJHEKBZ,Cc1ccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)N(C)C)cc1,geom_drugs,True,batch6,-3.4486868381500244,0.180996835231781,6.08249568939209,5.68617057800293,0.2802350521087646,1.233433723449707,0.7238799929618835,0.7238799929618835,0.2592592537403106,0.0,2.288283109664917,0.0,0.0,7.074735164642334,0.6073329448699951,0.0,0.4310978949069977,0.0,0.0,4.0,15.0,0.0,2.0,0.0,0.1993197947740554,-3.4486868381500244
SOLBSNQBVLAREX-UHFFFAOYSA-N,SOLBSNQBVLAREX,CN(C)c1ccc(C(=O)C(O)c2ccccc2)cc1,geom_drugs,True,batch6,-5.426828384399414,0.2734765410423279,3.365708112716675,3.906252861022949,1.4590765237808228,0.8836129307746887,1.0,0.9970521926879884,0.6315789222717285,1.0,2.080551862716675,0.0,0.0,4.2049760818481445,0.6059151887893677,0.0,1.0,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.2528491020202636,-5.426828384399414
SOQHILNOBYOXEI-UHFFFAOYSA-N,SOQHILNOBYOXEI,O=S(=O)(Cc1ccccc1)N(O)c1ccccc1,geom_drugs,True,batch6,-6.148020267486572,0.3093454539775848,0.8536497354507446,1.2316675186157229,2.8041045665740967,0.8183225989341736,1.0,0.9929835200309752,0.8888888955116272,1.0,2.072709083557129,0.0,0.0,1.999135375022888,0.0656048059463501,0.0,1.0,0.0,0.0,8.0,18.0,4.0,0.0,0.0,0.1737542003393173,-6.148020267486572
SORQJVXVJYVHSM-UHFFFAOYSA-N,SORQJVXVJYVHSM,CC1(C)CC(=O)C2=C(C1)N(c1cccc(O)c1)C1=C(C2)C(=O)CC(C)(C)C1,geom_drugs,True,batch6,-4.600488185882568,0.2300147861242294,4.669933319091797,4.709295272827148,0.7875851392745972,1.2542508840560913,1.0,0.9751774072647096,0.4074074029922485,2.0,1.900304913520813,0.0,0.0,6.084887981414795,0.8409324884414673,0.0,0.493263304233551,1.0,0.6354389190673828,15.0,21.0,2.0,2.0,0.0,1.0,-4.600488185882568
SOSRJZNYVRVFOH-UHFFFAOYSA-N,SOSRJZNYVRVFOH,Nc1cc(C(=O)O)ccc1Nc1ccccc1,geom_drugs,True,batch6,-5.33636999130249,0.370596319437027,3.2529966831207275,4.066455364227295,1.780557632446289,0.7435985803604126,1.0,0.9192217588424684,0.6470588445663452,1.0,2.0724873542785645,0.0,0.0091477017849683,6.105842113494873,0.0,0.1510527729988098,0.1113661676645279,0.0,0.0,4.0,17.0,1.0,2.0,0.0639583319425582,0.0972219482064247,-5.33636999130249
SOZLXNBXSKYFRJ-UHFFFAOYSA-N,SOZLXNBXSKYFRJ,CC1CCc2nc(NC(=O)c3ccco3)sc2C1,geom_drugs,True,batch6,-6.028204917907715,0.3207809329032898,3.0274057388305664,3.988617658615112,2.6137208938598633,0.8162007331848145,1.0,0.8495286703109741,0.6111111044883728,0.0,2.1041834354400635,0.0,0.0,5.904751777648926,0.1635179072618484,0.0,0.6180269122123718,0.0,0.0,6.0,18.0,2.0,0.0,0.0,0.1905578374862671,-6.028204917907715
SPFKCRXFIXYGRJ-UHFFFAOYSA-N,SPFKCRXFIXYGRJ,CC(C)(C)C(=O)Nc1ccccc1C(=O)N1CCCC1,geom_drugs,True,batch6,-3.948740720748902,0.2520498037338257,4.696477890014648,4.084789752960205,0.4376032948493957,0.9652473330497742,0.9669330716133118,0.8235852122306824,0.5,0.0,2.2444560527801514,0.0,0.0,3.7268717288970943,0.4066699147224426,0.0,0.6778388023376465,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.2226439267396927,-3.948740720748902
SPHWHUUORWKFGS-UHFFFAOYSA-N,SPHWHUUORWKFGS,O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,geom_drugs,True,batch6,-5.309697151184082,0.2406808286905288,4.648373603820801,5.017335891723633,1.510565161705017,1.1056917905807495,1.0,0.94516521692276,0.4583333432674408,1.0,1.936296463012695,0.0,0.0,7.0680952072143555,0.2002570927143097,0.0,0.3101911544799804,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1963815540075302,-5.309697151184082
SPMGLSORNOZWLX-UHFFFAOYSA-N,SPMGLSORNOZWLX,COc1ccc(C(=O)NC(=S)N2CCCC2)cc1,geom_drugs,True,batch6,-4.820643424987793,0.2915636301040649,3.5945937633514404,3.867202281951904,1.6160989999771118,0.8518996238708496,0.9709548354148864,0.7716982960700989,0.6111111044883728,0.0,2.2378363609313965,0.0,0.0,3.8755545616149902,0.4812736213207245,0.0,0.9133681654930116,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.134673535823822,-4.820643424987793
SPVNJNOQQGJPTQ-UHFFFAOYSA-N,SPVNJNOQQGJPTQ,Cc1ccc(C2CC(=O)C=C(NCC(C)C)C2)cc1,geom_drugs,True,batch6,-6.846572399139404,0.2421972453594207,2.619079113006592,3.6772983074188232,2.25231671333313,0.9547813534736632,1.0,1.0,0.6842105388641357,2.0,1.802342176437378,0.0,0.0,4.730450630187988,0.5302827954292297,0.0,1.0,0.0,0.0,5.0,23.0,0.0,2.0,0.0,0.1369250565767288,-6.846572399139404
SQEPXEYASAOAHF-UHFFFAOYSA-O,SQEPXEYASAOAHF,CS(=O)(=O)N1CC[NH+](CC2CC3C=CC2C3)CC1,geom_drugs,True,batch6,-6.249603748321533,0.3225769698619842,2.4586613178253174,3.6549160480499263,2.0752310752868652,0.9089032411575316,1.0,1.0,0.7777777910232544,0.0,2.4061496257781982,0.0,0.1079598665237426,2.387779712677002,0.7663347125053406,0.1273176372051239,1.0,0.0,0.0,8.0,28.0,2.0,1.0,0.0,0.1640660166740417,-6.249603748321533
SQNZANSNJAYHLN-UHFFFAOYSA-N,SQNZANSNJAYHLN,CC12COC3(C(=O)Nc4ccc(F)cc4)CC1CCC32C,geom_drugs,True,batch6,-6.437877655029297,0.2634072601795196,2.3361425399780273,2.1727042198181152,2.6921911239624023,0.9487311840057372,1.0,1.0,0.7142857313156128,0.0,2.285834312438965,0.0,0.0,2.119474411010742,0.5114768147468567,0.0,0.8004389405250549,0.0,0.0,9.0,27.0,3.0,2.0,0.0,0.1686446070671081,-6.437877655029297
SQPSRRMJOMLBRF-UHFFFAOYSA-N,SQPSRRMJOMLBRF,CC(NC(=O)c1ccncc1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-5.594451427459717,0.2737921774387359,3.111055374145508,4.341446399688721,2.018493175506592,0.8828673958778381,1.0,1.0,0.6842105388641357,1.0,1.973910570144653,0.0,0.0,5.153894901275635,0.2552719712257385,0.0,0.5709930062294006,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.2548922598361969,-5.594451427459717
SQROKFLDTKKJIF-UHFFFAOYSA-N,SQROKFLDTKKJIF,COc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,geom_drugs,True,batch6,-4.92485237121582,0.308472216129303,3.610806465148926,2.641467571258545,2.1251699924468994,0.8950250744819641,1.0,0.9192217588424684,0.6000000238418579,0.0,2.236086130142212,0.0,0.0656994879245758,4.005603790283203,0.6864022612571716,0.0772726759314537,0.5126082301139832,0.0,0.0,6.0,17.0,2.0,3.0,0.0,0.1676564067602157,-4.92485237121582
SQTQOYAEBCSJBS-UHFFFAOYSA-N,SQTQOYAEBCSJBS,Cc1cccc(OCCCN2CCOCC2)c1,geom_drugs,True,batch6,-5.270052433013916,0.357206642627716,1.910664200782776,1.471024990081787,2.876178026199341,0.8503226041793823,1.0,1.0,0.7058823704719543,0.0,2.379006862640381,0.0,0.127810537815094,3.205240249633789,0.7409695982933044,0.1278114020824432,1.0,0.0,0.0,8.0,24.0,2.0,2.0,0.0,0.147356629371643,-5.270052433013916
SQXZHUXAQCAIPK-CSKARUKUSA-N,SQXZHUXAQCAIPK,C/C(=C\c1ccccc1)C(=O)Nc1cc(C)on1,geom_drugs,True,batch6,-4.7497944831848145,0.3247160911560058,3.2774808406829834,4.763607501983643,2.3494882583618164,0.810494601726532,1.0,0.7457547783851624,0.6666666865348816,0.0,2.2302448749542236,0.0,0.0,3.52327823638916,0.3912642896175384,0.0,0.4047218561172485,0.0,0.0,2.0,14.0,4.0,2.0,0.0,0.1465020030736923,-4.7497944831848145
SRCLAYCPVSNXCU-UHFFFAOYSA-N,SRCLAYCPVSNXCU,CCOC(=O)c1c(C)n(CC)c2c1cc(O)c1ccccc12,geom_drugs,True,batch6,-4.511090278625488,0.2566669285297394,4.4771342277526855,5.019181251525879,1.3734841346740725,0.9919999837875366,1.0,0.8973469734191895,0.5454545617103577,1.0,2.0897741317749023,0.0,0.0224222876131534,3.6356968879699703,0.0,0.0470241159200668,0.5003489851951599,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.2210089713335037,-4.511090278625488
SRVGRXIHBRWFOL-UHFFFAOYSA-N,SRVGRXIHBRWFOL,Clc1ccc(-c2ccc(CN3CCCCC3)o2)cc1,geom_drugs,True,batch6,-5.616429805755615,0.3339556753635406,0.3598167598247528,1.7728930711746216,3.208102226257324,0.9121720194816588,1.0,1.0,0.7894737124443054,0.0,2.228902816772461,0.0,0.1355980932712555,2.8321995735168457,0.4371571242809295,0.1402623504400253,1.0,0.0,0.0,10.0,24.0,2.0,2.0,0.0,0.1226016581058502,-5.616429805755615
SSDCHTLKIYIHOL-UHFFFAOYSA-N,SSDCHTLKIYIHOL,c1ccc2[nH]c(NN=C3CCCCCC3)nc2c1,geom_drugs,True,batch6,-7.165999412536621,0.2898332178592682,2.860626459121704,2.043097972869873,1.7023673057556152,0.8330322504043579,1.0,1.0,0.7777777910232544,2.0,1.7982076406478882,0.0,0.0,2.931119680404663,0.6826485991477966,0.0,0.8417453169822693,1.0,0.9999984502792358,5.0,22.0,4.0,1.0,0.0,0.1738823801279068,-7.165999412536621
SSFAKFBVXKBZAY-RIYZIHGNSA-N,SSFAKFBVXKBZAY,O=C(N/N=C/c1ccc[nH]1)c1ccccc1O,geom_drugs,True,batch6,-5.352809429168701,0.3696226775646209,0.5382766127586365,1.588935136795044,3.041841745376587,0.7271684408187866,1.0,0.9889147877693176,1.0,2.0,1.865245342254639,0.0,0.0,3.662798404693603,0.4970853328704834,0.0,1.0,1.0,0.9906533360481262,6.0,16.0,5.0,2.0,0.2913333475589752,0.1212713792920112,-5.352809429168701
SSRDSYXGYPJKRR-ZDUSSCGKSA-O,SSRDSYXGYPJKRR,O=C(N[C@H]1C[NH+]2CCC1CC2)c1cc2cccc(Cl)c2s1,geom_drugs,True,batch6,-5.903269290924072,0.309756189584732,0.3023815453052521,1.5286959409713743,3.348667860031128,0.9879283308982848,1.0,1.0,0.7142857313156128,0.0,2.2496068477630615,0.0,0.1171075403690338,4.213138103485107,0.6053323745727539,0.1513666361570358,1.0,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.1423328667879104,-5.903269290924072
SSUJDSOIUQWHRZ-UHFFFAOYSA-N,SSUJDSOIUQWHRZ,Cn1c(=O)cc(NCc2ccccc2)[nH]c1=O,geom_drugs,True,batch6,-6.240496635437012,0.3688471615314483,2.136139392852783,3.432997226715088,2.620593309402466,0.7484731078147888,1.0,0.7716982960700989,0.7647058963775635,1.0,2.040494203567505,0.0,0.0140139432623982,1.8780455589294431,0.2432745993137359,0.0433840043842792,0.5784422755241394,0.0,0.0,6.0,15.0,5.0,1.0,0.1148333325982093,0.160238042473793,-6.240496635437012
SSXDTKWIPGAXBK-UHFFFAOYSA-N,SSXDTKWIPGAXBK,CCCc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,geom_drugs,True,batch6,-5.449043273925781,0.206835851073265,4.550308704376221,4.965585231781006,1.3606438636779783,0.8525018095970154,0.6733574271202087,0.468513935804367,0.5,1.0,1.6908069849014282,0.0,0.0,3.2730393409729004,0.5065005421638489,0.0,1.0,0.0,0.0,2.0,7.0,3.0,1.0,0.0734999999403953,0.5316521525382996,-5.449043273925781
SSYMFENHGNAGRW-MDKPJZGXSA-N,SSYMFENHGNAGRW,Cc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCCN24)o1,geom_drugs,True,batch6,-6.522439956665039,0.2519831657409668,2.3377037048339844,3.786444187164306,2.668133020401001,1.1932330131530762,1.0,1.0,0.692307710647583,1.0,2.0229525566101074,0.0,0.0264508295804262,5.1770100593566895,0.0,0.1405519396066665,0.4492680132389068,0.0,0.0,9.0,30.0,3.0,1.0,0.0,0.2769433557987213,-6.522439956665039
STSCWJAVTYSXLT-UHFFFAOYSA-N,STSCWJAVTYSXLT,COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1,geom_drugs,True,batch6,-5.997564315795898,0.2927826941013336,2.960155963897705,2.2863519191741943,1.9512526988983152,0.9930036067962646,1.0,1.0,0.6666666865348816,1.0,1.9166994094848633,0.0,0.102933220565319,2.462121963500977,0.9365943670272828,0.1179424077272415,1.0,1.0,0.9989582896232604,7.0,21.0,3.0,2.0,0.0,0.1366753429174423,-5.997564315795898
STXMSUGVXDMHKL-UHFFFAOYSA-N,STXMSUGVXDMHKL,CCc1cccc(NC(=O)NC2CCCCC2)c1,geom_drugs,True,batch6,-5.6015753746032715,0.2743659615516662,3.0318989753723145,3.874381303787231,3.082101821899414,0.893906831741333,1.0,0.8973469734191895,0.6111111044883728,1.0,1.896533250808716,0.0,0.0111829414963722,4.825013160705566,0.1813768893480301,0.0432805679738521,0.708724319934845,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.196599468588829,-5.6015753746032715
STXNHRWENYHPIJ-UHFFFAOYSA-N,STXNHRWENYHPIJ,CNC(=O)c1ccsc1NC(=O)c1ccc(Cl)s1,geom_drugs,True,batch6,-4.618288516998291,0.2386069446802139,4.160337448120117,4.961310386657715,1.6268020868301392,0.8267239928245544,0.7391619682312012,0.508254885673523,0.5,1.0,1.8421465158462524,0.0,0.0,4.364649772644043,0.2602326869964599,0.0,0.776253879070282,0.0,0.0,1.0,8.0,2.0,0.0,0.0,0.1600675135850906,-4.618288516998291
STZIRYVBGSAQLE-UHFFFAOYSA-O,STZIRYVBGSAQLE,C1CCCN(CCCC[NH+]2CCCCCC2)CC1,geom_drugs,True,batch6,-5.512000560760498,0.2877078056335449,1.403952956199646,1.6117255687713623,2.8405985832214355,1.0206165313720703,1.0,1.0,0.7777777910232544,0.0,2.3292274475097656,0.0,0.0750778242945671,1.858859896659851,0.6378800868988037,0.1177059412002563,1.0,0.0,0.0,10.0,35.0,2.0,2.0,0.0,0.2229795902967453,-5.512000560760498
SUBGZYGBXMABPG-UHFFFAOYSA-N,SUBGZYGBXMABPG,Cc1ccccc1C(=O)c1c[nH]c(C(N)=O)c1,geom_drugs,True,batch6,-7.685229301452637,0.3538391292095184,0.5699630975723267,2.279956817626953,3.0767500400543213,0.7468673586845398,1.0,1.0,0.9411764740943908,2.0,1.7636669874191284,0.0,0.0,5.042342662811279,0.3092941045761108,0.0,0.6386076807975769,0.0,0.0,3.0,22.0,3.0,1.0,0.1993750035762787,0.22247114777565,-7.685229301452637
SUDZVHVERINPDZ-UHFFFAOYSA-N,SUDZVHVERINPDZ,Cc1ccc(NC(=O)CSCc2ccco2)cc1,geom_drugs,True,batch6,-4.969587802886963,0.2979987859725952,3.520372152328491,4.655501842498779,1.9459686279296875,0.8534193634986877,1.0,0.8714034557342529,0.6111111044883728,0.0,2.1121318340301514,0.0,0.0,4.091423511505127,0.3868519961833954,0.0,0.7003340721130371,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1574028581380844,-4.969587802886963
SUNKWBBDFBWFSC-UHFFFAOYSA-O,SUNKWBBDFBWFSC,Clc1ccc(OCCC[NH+]2CCCCC2)c(Br)c1,geom_drugs,True,batch6,-6.187115669250488,0.311402827501297,0.4959881901741028,2.0888681411743164,3.2977867126464844,0.9508530497550964,1.0,1.0,0.8333333134651184,0.0,2.374218463897705,0.0,0.1076236143708229,3.4539852142333984,0.5426909923553467,0.1093733459711074,1.0,0.0,0.0,5.0,27.0,2.0,2.0,0.0,0.1873652040958404,-6.187115669250488
SUWUZUZIVDBESQ-UHFFFAOYSA-N,SUWUZUZIVDBESQ,CN1CCC(N(C)c2nc(-c3ccccc3)nc3ccccc23)CC1,geom_drugs,True,batch6,-4.74358606338501,0.2195584923028946,4.5305070877075195,5.376986980438232,1.7733052968978882,1.151053786277771,0.9165643453598022,0.7935730814933777,0.4399999976158142,1.0,1.980191707611084,0.0,0.0004061288782395,7.725802421569824,0.0,0.1360176652669906,1.0,0.0,0.0,2.0,14.0,2.0,0.0,0.0,0.127492219209671,-4.74358606338501
SVGYYIAECRSSDG-UHFFFAOYSA-N,SVGYYIAECRSSDG,O=C(NCc1ccc(Cl)cc1)N1CCc2ccccc2C1,geom_drugs,True,batch6,-5.723695755004883,0.269638180732727,2.054180860519409,3.26413893699646,2.8077542781829834,0.9677706360816956,1.0,1.0,0.7142857313156128,0.0,2.281012773513794,0.0,0.0216379463672637,3.271591901779175,0.0,0.0433313809335231,0.5650283098220825,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1336715370416641,-5.723695755004883
SVMGCGXKNWSLRV-UHFFFAOYSA-N,SVMGCGXKNWSLRV,COc1cc2c(cc1OC)C(c1ccco1)CC(=O)N2,geom_drugs,True,batch6,-5.811500549316406,0.2797058522701263,3.1363601684570312,4.301587104797363,2.174070119857788,0.8697347640991211,1.0,0.9711086750030518,0.6499999761581421,1.0,1.7027653455734253,0.0,0.0,4.553997039794922,0.5469939708709717,0.0,0.3607991933822632,0.0,0.0,7.0,18.0,3.0,3.0,0.0070000002160668,0.1360402405261993,-5.811500549316406
SVRNCQRVCHVFGG-UHFFFAOYSA-N,SVRNCQRVCHVFGG,Cc1c(Cc2ccccc2)sc(N)c1C(N)=O,geom_drugs,True,batch6,-6.778913974761963,0.3137162327766418,3.022642135620117,3.335341691970825,1.4175857305526731,0.7979641556739807,1.0,1.0,0.7058823704719543,2.0,1.8148417472839355,0.0,0.0,5.258327960968018,0.6109483242034912,0.0,0.7689068913459778,1.0,0.4245920479297638,4.0,19.0,0.0,2.0,0.0,0.3091728091239929,-6.778913974761963
SVSJCCUPYYRDIQ-UHFFFAOYSA-N,SVSJCCUPYYRDIQ,O=C(c1ccccc1Br)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch6,-6.5184478759765625,0.2551697194576263,1.931352615356445,3.166491985321045,2.471305131912231,0.9724157452583312,1.0,1.0,0.761904776096344,1.0,1.783569097518921,0.0,0.0133265377953648,5.759359836578369,0.0,0.1370691359043121,0.7435739040374756,0.0,0.0,9.0,25.0,3.0,1.0,0.0,0.1830628663301468,-6.5184478759765625
SVSVLBHIFZWSRG-UHFFFAOYSA-N,SVSVLBHIFZWSRG,Cc1ccccc1N=C1NN=C(c2ccccc2F)CS1,geom_drugs,True,batch6,-5.803025245666504,0.2673089206218719,0.5722973942756653,1.9975135326385496,3.209343194961548,0.9318422675132751,1.0,1.0,0.8095238208770752,0.0,2.1458914279937744,0.0,0.0,2.6290736198425293,0.7427409887313843,0.0,0.549596905708313,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.0813897103071212,-5.803025245666504
SVVRFVANYOIWLD-UHFFFAOYSA-N,SVVRFVANYOIWLD,Cc1ccc(N2C(=O)CC(n3ccnc3)C2=O)cc1C,geom_drugs,True,batch6,-6.909000396728516,0.3041188716888428,0.4165416061878204,1.781451940536499,3.258921384811402,0.8744946122169495,1.0,1.0,0.8999999761581421,0.0,2.250195264816284,0.0,0.0369648225605487,5.771585464477539,0.5221537351608276,0.1931041926145553,0.1663688421249389,0.0,0.0,9.0,23.0,4.0,0.0,0.0,0.1426692903041839,-6.909000396728516
SVXRHEZOFABMBH-UHFFFAOYSA-N,SVXRHEZOFABMBH,c1ccc2c(Nc3ccc4c(c3)OCCO4)c3c(nc2c1)CCCC3,geom_drugs,True,batch6,-6.121530055999756,0.2511077523231506,3.787752866744995,4.428060054779053,1.7455936670303345,1.0843011140823364,1.0,0.94516521692276,0.5199999809265137,0.0,2.224212169647217,0.0,3.950599784730002e-05,8.701135635375977,0.1508844643831253,0.1525461971759796,0.0865665078163147,0.0,0.0,4.0,18.0,3.0,3.0,0.0,0.1548322290182113,-6.121530055999756
SWDVSOBUALJQTB-UHFFFAOYSA-O,SWDVSOBUALJQTB,O=C(c1cccc(F)c1)N1CC[NH+](C2CCCCC2)CC1,geom_drugs,True,batch6,-6.771512508392334,0.3041943311691284,1.8117021322250368,1.2398890256881714,2.8664233684539795,1.0100932121276855,1.0,1.0,0.7142857313156128,0.0,2.20287561416626,0.0,0.1098454296588897,3.8608205318450928,0.4375752508640289,0.1225164234638214,0.4919758141040802,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.2243773490190506,-6.771512508392334
SWEBQNQVZFCNPK-UHFFFAOYSA-N,SWEBQNQVZFCNPK,CCOc1ccc(OCCn2ccnc2)cc1,geom_drugs,True,batch6,-5.668551445007324,0.3480145335197449,0.2112759947776794,1.8955034017562864,3.4149742126464844,0.7932043075561523,1.0,1.0,0.9411764740943908,0.0,2.196439743041992,0.0,0.0239152144640684,5.566039085388184,0.0,0.1938718408346176,1.0,0.0,0.0,7.0,22.0,4.0,2.0,0.0,0.1449509114027023,-5.668551445007324
SWLNULCAKOYTBE-UHFFFAOYSA-N,SWLNULCAKOYTBE,COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4)cc1OC,geom_drugs,True,batch6,-5.69026517868042,0.3067820966243744,2.215064287185669,3.5760552883148193,2.3663852214813232,1.0545949935913086,1.0,1.0,0.6818181872367859,1.0,1.9469891786575315,0.0,0.1439029574394226,2.671015739440918,0.7505214810371399,0.154330313205719,1.0,0.0,0.0,8.0,23.0,4.0,3.0,0.0,0.1496254503726959,-5.69026517868042
SWZTZECCGICODW-UHFFFAOYSA-N,SWZTZECCGICODW,O=C(Cc1c(F)cccc1Cl)NCC1CCCO1,geom_drugs,True,batch6,-6.5323381423950195,0.3051324784755707,1.836611270904541,3.1271753311157227,2.6961607933044434,0.8408028483390808,1.0,1.0,0.7222222089767456,0.0,2.157097578048706,0.0,0.0,3.3471758365631104,0.4321568012237549,0.0,0.9640091061592102,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1969078332185745,-6.5323381423950195
SXBIXBCMSIGHAW-UHFFFAOYSA-N,SXBIXBCMSIGHAW,Cc1cc(O)cc(O)c1C(=O)Cc1cscn1,geom_drugs,True,batch6,-5.851495742797852,0.3560281991958618,0.8021628856658936,1.4860121011734009,3.2169435024261475,0.7565304636955261,1.0,1.0,0.8823529481887817,1.0,1.7682466506958008,0.0,0.0,1.5068165063858032,0.8386666178703308,0.0,1.0,1.0,0.4477914869785309,11.0,18.0,4.0,2.0,0.1736666709184646,0.218362346291542,-5.851495742797852
SXJVGQSBOLALOD-UHFFFAOYSA-N,SXJVGQSBOLALOD,Cc1ccc(C)c(N2CCN(CC3CC=CCC3)CC2)c1,geom_drugs,True,batch6,-6.661657810211182,0.2595687806606293,1.980312466621399,3.418708562850952,2.944334030151367,1.0709677934646606,1.0,1.0,0.7142857313156128,0.0,2.1886868476867676,0.0,0.0180493686348199,5.127020359039307,0.0,0.09134192019701,0.3973095417022705,0.0,0.0,2.0,29.0,2.0,1.0,0.0,0.1763196438550949,-6.661657810211182
SXOYEPCYIHPRBW-UHFFFAOYSA-N,SXOYEPCYIHPRBW,COc1ccc(Cl)cc1-c1n[nH]c(=S)n1C1CCCCC1,geom_drugs,True,batch6,-3.240279197692871,0.1757017821073532,5.114202976226807,5.9713263511657715,1.6420022249221802,1.0045018196105957,0.6817218661308289,0.6817218661308289,0.380952388048172,0.0,2.283630132675171,0.0,0.0,7.260141372680664,0.2991602122783661,0.0,0.2922576069831848,0.0,0.0,1.0,11.0,0.0,0.0,0.0,0.1488456726074218,-3.240279197692871
SXPBUZSSJCLJHI-UHFFFAOYSA-N,SXPBUZSSJCLJHI,Cc1nn2c(c1-c1ccccc1)NC1=C(C(=O)CCC1)C2c1ccccc1,geom_drugs,True,batch6,-4.514686584472656,0.1700616180896759,5.9875383377075195,4.7274298667907715,-0.7917982339859009,1.1815913915634155,0.7198113203048706,0.7198113203048706,0.2962962985038757,1.0,1.8141193389892576,0.0,0.0,9.002678871154785,0.6879994869232178,0.0,0.1858157217502594,0.0,0.0,4.0,12.0,0.0,1.0,0.0,0.1113831624388694,-4.514686584472656
SXQNLFAVAKSTGD-UHFFFAOYSA-N,SXQNLFAVAKSTGD,Cc1cccc(C)c1NC(=S)NC(=O)c1ccccc1F,geom_drugs,True,batch6,-5.4113640785217285,0.2535990476608276,1.888572335243225,3.174901247024536,2.8211331367492676,0.9478136301040648,1.0,1.0,0.761904776096344,1.0,2.0428216457366943,0.0,0.0,3.1085240840911865,0.0,0.0,0.4841270744800567,0.0,0.0,9.0,18.0,3.0,1.0,0.0,0.2355536073446273,-5.4113640785217285
SXVZCFLGVBYPBB-UHFFFAOYSA-N,SXVZCFLGVBYPBB,O=C(COC(=O)C1CC1)c1c[nH]c2ccccc12,geom_drugs,True,batch6,-5.671292304992676,0.3399288654327392,0.6398300528526306,1.393663763999939,3.1415841579437256,0.7900214791297913,1.0,1.0,0.8888888955116272,1.0,1.692755103111267,0.0,0.0228418372571468,3.752040147781372,0.2952376902103424,0.049300193786621,0.7899404168128967,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.1667437255382537,-5.671292304992676
SZONRYVFSAMTBE-UHFFFAOYSA-N,SZONRYVFSAMTBE,CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3,geom_drugs,True,batch6,-5.446214199066162,0.3052582144737243,2.433143377304077,3.810692310333252,2.385160446166992,0.8097204566001892,1.0,0.8195165395736694,0.7368420958518982,2.0,1.8887674808502195,0.0,0.0,4.179198741912842,0.3817570805549621,0.0,1.0,0.0,0.0,4.0,14.0,5.0,3.0,0.1888333261013031,0.1792074888944625,-5.446214199066162
SZPLBMGYMFKMIX-UHFFFAOYSA-N,SZPLBMGYMFKMIX,COc1ccc(-c2n[nH]c(=S)n2CC(C)C)cc1,geom_drugs,True,batch6,-5.122171401977539,0.2897604703903198,1.939374327659607,3.2249958515167236,2.5342366695404053,0.8696200847625732,1.0,1.0,0.8888888955116272,0.0,2.1560723781585693,0.0,0.0,1.4908443689346311,0.6043339371681213,0.0,0.7007415294647217,1.0,0.8058837652206421,8.0,23.0,3.0,0.0,0.0,0.2928007841110229,-5.122171401977539
SZZAZESVMPZHKE-UHFFFAOYSA-N,SZZAZESVMPZHKE,Cc1ccc(S(=O)(=O)Nc2cccnc2)c(C)c1C,geom_drugs,True,batch6,-4.276589870452881,0.2318748533725738,3.9124040603637695,4.43037748336792,1.9156347513198853,0.8867096900939941,0.8387470841407776,0.5463443398475647,0.5263158082962036,1.0,2.041872024536133,0.0,0.0,4.44963264465332,0.3627566695213318,0.0,0.3977167904376983,0.0,0.0,6.0,10.0,3.0,0.0,0.0,0.1571033149957656,-4.276589870452881
TTYSIUHVAUMLIP-UHFFFAOYSA-N,TTYSIUHVAUMLIP,Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O,geom_drugs,True,batch6,-7.439635753631592,0.3454469740390777,0.2962115108966827,1.812908172607422,3.3638815879821777,0.7824516296386719,1.0,1.0,0.9444444179534912,0.0,2.2903976440429688,0.0,0.0,1.6550374031066897,0.4486980140209198,0.0,0.7405030131340027,0.0,0.0,8.0,25.0,4.0,2.0,0.1684000045061111,0.206836923956871,-7.439635753631592
TUCOMTINBNBALG-UHFFFAOYSA-O,TUCOMTINBNBALG,c1ccc2c(OCCCC[NH+]3CCOCC3)cccc2c1,geom_drugs,True,batch6,-5.233377456665039,0.2710965275764465,1.6898289918899536,1.2995924949645996,3.066357135772705,1.0178637504577637,1.0,1.0,0.6666666865348816,0.0,2.163057804107666,0.0,0.0377050936222076,5.472556114196777,0.6688346266746521,0.1371291428804397,0.5731688141822815,0.0,0.0,12.0,26.0,1.0,3.0,0.0,0.2360448837280273,-5.233377456665039
TUFADSGTJUOBEH-ZWNOBZJWSA-O,TUFADSGTJUOBEH,CCCN1CCC[C@@H]2Cc3nc([NH3+])ncc3C[C@H]21,geom_drugs,True,batch6,-6.63343620300293,0.2771657109260559,2.5070769786834717,3.6962385177612305,2.2240562438964844,0.8836702704429626,1.0,0.9232904314994812,0.6666666865348816,1.0,1.9007222652435305,0.0,0.0082519510760903,5.971419334411621,0.0,0.1125940009951591,0.3475286662578583,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.1219455376267433,-6.63343620300293
TUPPNIMOISKEBD-UHFFFAOYSA-N,TUPPNIMOISKEBD,CN1CCC(=O)N(CCOc2ccccc2)CC1,geom_drugs,True,batch6,-6.65075159072876,0.2917108535766601,0.9410384297370912,2.4824869632720947,2.9367268085479736,0.8713405132293701,1.0,1.0,0.9444444179534912,0.0,2.3628973960876465,0.0,0.0061428067274391,6.264338970184326,0.0806354135274887,0.1285055726766586,0.4204207360744476,0.0,0.0,8.0,28.0,4.0,2.0,0.0,0.1743637919425964,-6.65075159072876
TUTHKPOFBPQWDP-UHFFFAOYSA-N,TUTHKPOFBPQWDP,O=S(=O)(Cc1ccccc1)C1CCCCC1O,geom_drugs,True,batch6,-6.3270087242126465,0.3111745715141296,0.3174080848693847,2.0412721633911133,3.2278475761413574,0.8308817148208618,1.0,1.0,1.0,0.0,2.3836758136749268,0.0,0.0,4.11838436126709,0.3777016401290893,0.0,0.4808982908725738,0.0,0.0,4.0,25.0,3.0,1.0,0.0,0.1551843732595443,-6.3270087242126465
TUUINOLHOAIXHZ-UHFFFAOYSA-N,TUUINOLHOAIXHZ,CC1CCc2nc(N)c(C#N)c(-c3cccn3C)c2C1,geom_drugs,True,batch6,-4.323346138000488,0.2496880441904068,4.531315326690674,5.025897026062012,1.254840612411499,0.915383517742157,0.9110243320465088,0.8495286703109741,0.449999988079071,0.0,2.278505563735962,0.0,0.0,8.121214866638184,0.0522228330373764,0.0,0.3878880441188812,0.0,0.0,5.0,18.0,1.0,0.0,0.0317916683852672,0.1489259898662567,-4.323346138000488
TUVHQVHJITVXAV-UHFFFAOYSA-N,TUVHQVHJITVXAV,O=C(Nc1cccc2ccccc12)NC1CCCCC1,geom_drugs,True,batch6,-5.538880348205566,0.2865724861621856,3.7428925037384033,4.054865837097168,1.0525023937225342,0.9311828017234802,1.0,0.9014156460762024,0.550000011920929,0.0,2.254218339920044,0.0,0.0424323938786983,3.5611472129821777,0.3932082056999206,0.0438387840986251,0.3210912644863128,0.0,0.0,9.0,20.0,3.0,2.0,0.0,0.1521949917078018,-5.538880348205566
TUVINXNITJRCRF-UHFFFAOYSA-N,TUVINXNITJRCRF,CC(CCc1ccccc1)NC(=O)c1cccs1,geom_drugs,True,batch6,-5.4670634269714355,0.2760107219219208,3.4064481258392334,4.816900253295898,2.468693256378174,0.8777634501457214,1.0,1.0,0.6111111044883728,1.0,1.996239185333252,0.0,0.0,6.477186679840088,0.0940078869462013,0.0,0.1259916275739669,0.0,0.0,3.0,22.0,1.0,0.0,0.0,0.1910829246044159,-5.4670634269714355
TVFJJLYNFOQVCF-UHFFFAOYSA-N,TVFJJLYNFOQVCF,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccco2)S1,geom_drugs,True,batch6,-4.246571063995361,0.25218266248703,3.920608758926392,4.940098285675049,1.9667531251907349,0.8166308403015137,0.7267757654190063,0.3728773891925812,0.5,0.0,2.299422264099121,0.0,0.0,6.092907428741455,0.2269339859485626,0.0,0.539664626121521,0.0,0.0,2.0,7.0,4.0,1.0,0.1656666696071624,0.1746636778116226,-4.246571063995361
TVGDRIMAINNIBG-UHFFFAOYSA-N,TVGDRIMAINNIBG,O=C(NC1CC1)C1CCN(c2ncccn2)CC1,geom_drugs,True,batch6,-5.3317036628723145,0.3091249465942383,0.234844833612442,1.631921887397766,3.202028512954712,0.8341792225837708,1.0,1.0,0.8888888955116272,0.0,2.1678075790405273,0.0,0.0,2.070225238800049,0.6761704683303833,0.0,0.5066074728965759,0.0,0.0,5.0,22.0,5.0,1.0,0.0,0.1261484622955322,-5.3317036628723145
TVJYOPHOOJTYEJ-UHFFFAOYSA-N,TVJYOPHOOJTYEJ,Cc1ccc(N=C2SCCCN2C(=O)c2ccco2)cc1Cl,geom_drugs,True,batch6,-5.577631950378418,0.2610096931457519,3.8927624225616455,4.770442962646484,2.670470952987671,1.0100644826889038,1.0,0.9070757627487184,0.5454545617103577,0.0,2.173727512359619,0.0,0.013874040916562,5.265860557556152,0.2447476089000702,0.0806494280695915,0.6428349614143372,0.0,0.0,5.0,16.0,1.0,0.0,0.0,0.231565237045288,-5.577631950378418
TVRFPAGGJOPMMU-UHFFFAOYSA-N,TVRFPAGGJOPMMU,S=C(NCc1cccc(Cl)c1)NCc1ccco1,geom_drugs,True,batch6,-5.802091598510742,0.2977202832698822,1.9883414506912231,3.4666106700897217,2.286682367324829,0.8539354801177979,1.0,0.9192217588424684,0.7777777910232544,0.0,2.1933579444885254,0.0,0.0,2.560044765472412,0.0,0.0,0.761489987373352,0.0,0.0,2.0,17.0,3.0,3.0,0.0,1.0,-5.802091598510742
TVVUOIPSTCMMLH-UHFFFAOYSA-N,TVVUOIPSTCMMLH,Cc1cc(O)c(NC(=O)c2ccc(Br)o2)cc1C,geom_drugs,True,batch6,-5.107611179351807,0.3199836909770965,0.1824790984392166,1.6404964923858645,3.2477240562438965,0.8173763155937195,1.0,0.8892095685005188,0.8333333134651184,0.0,2.3266756534576416,0.0,0.0,1.8846200704574585,0.9890804886817932,0.0,1.0,0.0,0.0,0.0,14.0,4.0,3.0,0.0411666668951511,0.1304325014352798,-5.107611179351807
TVVZEZHHMNLUML-UHFFFAOYSA-N,TVVZEZHHMNLUML,COC(=O)C1CCN(Cc2ccc(C)cc2)CC1,geom_drugs,True,batch6,-5.702638626098633,0.2859601378440857,2.825852870941162,3.940506219863891,2.6296963691711426,0.8877419233322144,1.0,1.0,0.6666666865348816,0.0,2.2424674034118652,0.0,0.0093187093734741,5.649024963378906,0.0,0.0834795758128166,1.0,0.0,0.0,5.0,25.0,1.0,0.0,0.0,0.1529361456632614,-5.702638626098633
TWAKTLJDZSDUQO-KEKZHRQWSA-N,TWAKTLJDZSDUQO,CC1(C)SC2c3ccccc3C(=O)N2[C@@H]1C(=O)NC1CC1,geom_drugs,True,batch6,-4.135073184967041,0.2602303922176361,4.638755798339844,4.680637836456299,0.5817233920097351,0.9657634496688844,1.0,0.7498234510421753,0.523809552192688,0.0,2.229006052017212,0.0,0.0,6.474681377410889,0.237930029630661,0.0,0.1794206947088241,0.0,0.0,2.0,15.0,3.0,2.0,0.0,0.1710744500160217,-4.135073184967041
TWEOKLXJONMWIF-UHFFFAOYSA-O,TWEOKLXJONMWIF,[NH3+]CCc1nnc(SCc2ccccc2F)o1,geom_drugs,True,batch6,-5.777400493621826,0.3717105984687805,0.1599658578634262,1.597968578338623,3.3705193996429443,0.7795842289924622,1.0,0.918005645275116,0.8823529481887817,0.0,2.1950392723083496,0.0,0.0534137040376663,5.261154651641846,0.3528336882591247,0.1544942855834961,1.0,0.0,0.0,2.0,16.0,3.0,2.0,0.0820000022649765,0.1388247907161712,-5.777400493621826
TWHDANXBCWCHBY-UHFFFAOYSA-N,TWHDANXBCWCHBY,N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1,geom_drugs,True,batch6,-5.616163730621338,0.2772278189659118,3.447195291519165,4.379134178161621,2.6889569759368896,0.8995555639266968,1.0,0.7935730814933777,0.6000000238418579,0.0,2.396674394607544,0.0,0.0,2.8697190284729004,0.2326004952192306,0.0,0.2400201261043548,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1325630247592926,-5.616163730621338
TWOFHWRGBVXPPX-UHFFFAOYSA-N,TWOFHWRGBVXPPX,O=C(CSC1=NCCS1)Nc1ccnc2ccccc12,geom_drugs,True,batch6,-5.228072643280029,0.2744708657264709,3.0991201400756836,4.4129791259765625,2.6334738731384277,0.9074695110321044,1.0,0.6979365348815918,0.6000000238418579,0.0,2.3464231491088867,0.0,0.0,3.491741180419922,0.3821049034595489,0.0,0.5434514880180359,0.0,0.0,4.0,14.0,3.0,0.0,0.0,0.1266516745090484,-5.228072643280029
TWOKXLOYDCTMAJ-UHFFFAOYSA-N,TWOKXLOYDCTMAJ,O=C(O)C1(Cc2nc3ccccc3[nH]2)CCCC1,geom_drugs,True,batch6,-6.1622395515441895,0.3149166405200958,2.433307409286499,3.482684850692749,2.075198173522949,0.8102079033851624,1.0,0.9970521926879884,0.7777777910232544,1.0,2.020764112472534,0.0,0.0,4.349073886871338,0.4743528366088867,0.0,1.0,0.0,0.0,6.0,19.0,4.0,3.0,0.0996666699647903,0.1399874836206436,-6.1622395515441895
TWQANWHARNYQGO-UHFFFAOYSA-N,TWQANWHARNYQGO,O=C1C=C(Nc2ccccc2)CC(c2ccccc2)C1,geom_drugs,True,batch6,-6.882826805114746,0.2529639303684234,3.500844717025757,4.093564033508301,1.4022475481033323,0.912086009979248,1.0,1.0,0.6499999761581421,2.0,1.7901543378829956,0.0,0.0,5.457972526550293,0.0,0.0,0.8474055528640747,0.0,0.0,4.0,21.0,1.0,2.0,0.0,0.1616911888122558,-6.882826805114746
TXHKVDZTLFAROK-UHFFFAOYSA-N,TXHKVDZTLFAROK,COc1cc2c(cc1OC)C(c1cccc(F)c1)CC(=O)N2,geom_drugs,True,batch6,-5.885946750640869,0.2527704834938049,3.2060739994049072,4.165372848510742,2.1888747215270996,0.9518566131591796,1.0,1.0,0.6818181872367859,1.0,1.7900491952896118,0.0,0.0,5.296181678771973,0.3274199366569519,0.0,0.7979997992515564,0.0,0.0,8.0,21.0,3.0,3.0,0.0,0.1256820112466812,-5.885946750640869
TXRGWDXTRQHKPK-UHFFFAOYSA-N,TXRGWDXTRQHKPK,CN1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1,geom_drugs,True,batch6,-5.671905517578125,0.2315289378166198,3.4536356925964355,4.6371750831604,2.212406635284424,1.1954694986343384,1.0,0.8811323046684265,0.5,2.0,1.9718255996704104,0.0,0.0032294609118252,6.695764064788818,0.141537457704544,0.1370785236358642,0.9802940487861632,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.1839178800582885,-5.671905517578125
TXTZGTZNCXXDMR-UHFFFAOYSA-N,TXTZGTZNCXXDMR,Nc1ccccc1SCC(=O)N1CCc2ccccc21,geom_drugs,True,batch6,-6.437887668609619,0.2594568729400635,1.1480369567871094,2.521158456802368,2.78047776222229,0.9238136410713196,1.0,1.0,0.75,1.0,2.0594637393951416,0.0,0.0,2.0729920864105225,0.117334134876728,0.0,0.6038395762443542,0.0,0.0,2.0,22.0,2.0,2.0,0.0,0.2280383557081222,-6.437887668609619
TXVQMZXATMFFDF-UHFFFAOYSA-N,TXVQMZXATMFFDF,COc1cc2c(cc1OC)-c1n[nH]c(=S)n1C(C)(C)C2,geom_drugs,True,batch6,-6.224052429199219,0.2705731093883514,2.4036195278167725,3.562474012374878,2.1028435230255127,0.9199140071868896,1.0,1.0,0.800000011920929,0.0,2.20890212059021,0.0,0.0,2.1003689765930176,0.0817009136080741,0.0,0.8204784989356995,1.0,0.5779082179069519,10.0,22.0,3.0,1.0,0.0,0.2485638409852981,-6.224052429199219
TXWIYDMNDCSTQH-UHFFFAOYSA-N,TXWIYDMNDCSTQH,O=C(NC(=S)NC1CCCCC1)c1ccc(F)cc1,geom_drugs,True,batch6,-5.509801387786865,0.2683249711990356,4.343942165374756,5.108680248260498,3.2878880500793457,0.8965734839439392,1.0,0.8017104268074036,0.5263158082962036,1.0,1.8416837453842163,0.0,0.0,6.770997047424316,0.0467251166701316,0.0,0.7093409299850464,0.0,0.0,8.0,18.0,2.0,1.0,0.0,0.119608998298645,-5.509801387786865
TXXGZEHIAFFWIV-UHFFFAOYSA-N,TXXGZEHIAFFWIV,O=C(NCc1cccs1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch6,-5.774388313293457,0.3046263456344604,1.4285130500793457,2.6936731338500977,2.9483673572540283,0.8416630625724792,1.0,1.0,0.8421052694320679,0.0,2.3900580406188965,0.0,0.0,1.959816336631775,0.2216068357229232,0.0,0.6736427545547485,0.0,0.0,3.0,19.0,3.0,3.0,0.0,0.1592180132865905,-5.774388313293457
TYSSBBZEFZAMIO-UHFFFAOYSA-N,TYSSBBZEFZAMIO,O=C(Nc1cccc(F)c1)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch6,-6.376400470733643,0.2946678698062897,2.84130859375,3.929213285446167,2.3749866485595703,0.8696200847625732,1.0,0.9711086750030518,0.6499999761581421,1.0,2.07019305229187,0.0,0.0331275761127471,4.237659454345703,0.3067624568939209,0.043360561132431,0.6656706929206848,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1689620018005371,-6.376400470733643
TZAJUDDTMUSDAF-UHFFFAOYSA-N,TZAJUDDTMUSDAF,CC(NC(=O)c1cccs1)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,-6.085163593292236,0.2930425405502319,3.2244186401367188,2.8833186626434326,1.1444661617279053,0.8443871140480042,1.0,0.94516521692276,0.6842105388641357,1.0,1.9753721952438352,0.0,0.0,4.636892795562744,0.512351930141449,0.0,0.665389895439148,0.0,0.0,5.0,18.0,3.0,3.0,0.0,0.1781671792268753,-6.085163593292236
TZFNYGOXMIZWJC-UHFFFAOYSA-O,TZFNYGOXMIZWJC,C(#CC[NH+]1CCCCC1)COCc1ccccc1,geom_drugs,True,batch6,-5.195071220397949,0.3359482884407043,0.6979416012763977,2.197467088699341,3.2587668895721436,0.9080430269241332,1.0,1.0,0.8333333134651184,0.0,2.3042261600494385,0.0,0.1370413899421692,3.5327587127685547,0.4800645112991333,0.140887975692749,1.0,0.0,0.0,6.0,24.0,2.0,2.0,0.0,0.1583631634712219,-5.195071220397949
TZKUTJQWOHHKCN-UHFFFAOYSA-N,TZKUTJQWOHHKCN,NC(=O)c1sc2cc(C(F)(F)F)cnc2c1-c1ccccc1,geom_drugs,True,batch6,-5.381959915161133,0.2262058109045028,4.138172626495361,4.2077717781066895,0.8819864988327026,0.895569920539856,0.7817273139953613,0.7202317118644714,0.5,0.0,2.503901243209839,0.0,0.0046055126003921,1.3408304452896118,0.6423438191413879,0.0109285851940512,0.771385908126831,0.0,0.0,3.0,12.0,1.0,0.0,0.0,0.1254907995462417,-5.381959915161133
TZTFWWPDVCQSSB-UHFFFAOYSA-N,TZTFWWPDVCQSSB,CC(C(=O)c1c[nH]c2ccccc12)N1CCSCC1,geom_drugs,True,batch6,-5.548412799835205,0.263976126909256,0.4465163350105285,2.1473548412323,3.244642972946167,0.9089605808258056,1.0,1.0,0.8947368264198303,1.0,1.9158309698104856,0.0,0.0,2.390655994415283,0.0,0.0,0.6840391755104065,0.0,0.0,4.0,25.0,3.0,1.0,0.0,0.2093146592378616,-5.548412799835205
TZUFTCLRLURMCD-UHFFFAOYSA-N,TZUFTCLRLURMCD,c1ccc2c(c1)nc(NC1CCCCC1)c1nncn12,geom_drugs,True,batch6,-5.456940650939941,0.2841836214065552,0.891948401927948,2.530076742172241,3.0840678215026855,0.8819498419761658,1.0,1.0,0.8999999761581421,0.0,2.197676420211792,0.0,0.0,2.269641399383545,0.0,0.0,0.3032486736774444,1.0,0.3907522857189178,11.0,25.0,5.0,1.0,0.0,0.2233433425426483,-5.456940650939941
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TZYJBBDBCVTNJN-UHFFFAOYSA-N,TZYJBBDBCVTNJN,CCC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,geom_drugs,True,batch6,-4.799358367919922,0.251297652721405,3.134280204772949,3.716042995452881,1.622383713722229,1.0761290788650513,1.0,1.0,0.6666666865348816,0.0,2.114001989364624,0.0,0.0,5.280668258666992,0.3648348748683929,0.0,0.0646108537912368,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.683968722820282,-4.799358367919922
UAAJNBUPQKMFNS-UHFFFAOYSA-N,UAAJNBUPQKMFNS,CCC(=O)Nc1nnc(Cc2ccccc2)s1,geom_drugs,True,batch6,-4.925978660583496,0.3400846123695373,0.4387941658496856,1.354022741317749,3.153249740600586,0.7894480228424072,1.0,0.7676295638084412,0.8235294222831726,0.0,2.11194372177124,0.0,0.0,4.637335300445557,0.2873165309429168,0.0,1.0,0.0,0.0,3.0,13.0,4.0,1.0,0.0,0.1629579663276672,-4.925978660583496
UAHUKQUMTUWWHK-UHFFFAOYSA-O,UAHUKQUMTUWWHK,CCOC(=O)c1oc2ccccc2c1C[NH+]1CCCCC1,geom_drugs,True,batch6,-4.869500637054443,0.2822437584400177,3.7834839820861816,3.091597080230713,1.8810433149337769,0.9833405017852784,1.0,0.8932783007621765,0.5714285969734192,0.0,2.2558846473693848,0.0,0.0546857565641403,4.205041885375977,0.7077990174293518,0.0703955814242363,0.5746872425079346,0.0,0.0,3.0,16.0,2.0,3.0,0.0,0.2133989334106445,-4.869500637054443
UALKWIIVDGFZKO-UHFFFAOYSA-N,UALKWIIVDGFZKO,S=C(NCCc1ccccc1)N1CCc2ccccc2C1,geom_drugs,True,batch6,-5.628644943237305,0.2549281120300293,2.4076666831970215,2.903541088104248,1.7726516723632812,1.008229374885559,1.0,1.0,0.6666666865348816,0.0,2.3360793590545654,0.0,0.0,3.708916664123535,0.0,0.0,0.6593668460845947,0.0,0.0,5.0,23.0,2.0,2.0,0.0,0.155739888548851,-5.628644943237305
UAOWSVXZZRQDCR-UHFFFAOYSA-N,UAOWSVXZZRQDCR,Clc1cccc(N2CCN(Cc3ccc(Br)o3)CC2)c1,geom_drugs,True,batch6,-5.958668231964111,0.3177027702331543,1.3441628217697144,1.9891459941864016,3.314957618713379,0.9716129302978516,1.0,1.0,0.699999988079071,0.0,2.324502229690552,0.0,0.1297942698001861,3.14418888092041,0.3721878826618194,0.1298953890800476,0.1880673766136169,0.0,0.0,6.0,26.0,2.0,3.0,0.0,0.1859125196933746,-5.958668231964111
UAWFLOTUZPQCIO-UHFFFAOYSA-N,UAWFLOTUZPQCIO,COc1cccc(CC(=O)Nc2ncc(C)s2)c1,geom_drugs,True,batch6,-4.977235794067383,0.309762179851532,2.0701422691345215,3.1538453102111816,2.167362689971924,0.8331469297409058,1.0,0.8454599976539612,0.7222222089767456,0.0,2.3566882610321045,0.0,0.0,3.591313600540161,0.2997773885726928,0.0,0.498707115650177,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.149391233921051,-4.977235794067383
UBJPYOKYPIVFQH-UHFFFAOYSA-N,UBJPYOKYPIVFQH,CCn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1,geom_drugs,True,batch6,-4.822499752044678,0.2996672689914703,2.8411495685577393,3.1668553352355957,1.4814270734786987,0.8278422951698303,0.986270546913147,0.7814270853996277,0.6666666865348816,1.0,2.0568227767944336,0.0,0.0,3.877547025680542,0.4147713482379913,0.0,0.3834517300128937,0.0,0.0,4.0,13.0,3.0,1.0,0.0,0.1670466512441635,-4.822499752044678
UBLZDAHYGWDBHC-UHFFFAOYSA-N,UBLZDAHYGWDBHC,Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1,geom_drugs,True,batch6,-5.942521095275879,0.2784505188465118,3.0793871879577637,3.901729106903076,2.186600685119629,0.8724014163017273,1.0,0.8454599976539612,0.6499999761581421,1.0,1.9373146295547483,0.0,0.0,4.395737648010254,0.2332672476768493,0.0,0.3954720497131347,0.0,0.0,3.0,15.0,4.0,3.0,0.0,0.236714094877243,-5.942521095275879
UBXXVCQXEFPLMJ-UHFFFAOYSA-N,UBXXVCQXEFPLMJ,CC(NC(=O)c1ccco1)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,-6.098950386047363,0.3234387934207916,3.4079275131225586,4.7736592292785645,2.3885421752929688,0.8123297691345215,1.0,0.8714034557342529,0.6315789222717285,0.0,2.1646270751953125,0.0,0.0,7.103683948516846,0.0,0.0,0.3984757959842682,0.0,0.0,4.0,17.0,3.0,2.0,0.0070000002160668,0.1546109765768051,-6.098950386047363
UBYNSHVHPRVNCP-UHFFFAOYSA-N,UBYNSHVHPRVNCP,O=C(NNc1ncccc1Cl)c1c(Cl)cccc1Cl,geom_drugs,True,batch6,-6.349847793579102,0.2829597890377044,2.0377588272094727,3.365016460418701,2.0856807231903076,0.8630824089050293,1.0,0.8430428504943848,0.7368420958518982,1.0,1.7037115097045898,0.0,0.0,3.092276811599731,0.5387662649154663,0.0,0.8316984176635742,0.0,0.0,8.0,12.0,4.0,0.0,0.0,0.1590384542942047,-6.349847793579102
UCOHUVMMQTZDBB-UHFFFAOYSA-N,UCOHUVMMQTZDBB,Cc1cc(C)cc(OCCN2CCOCC2)c1,geom_drugs,True,batch6,-4.4837751388549805,0.3085553348064422,1.831071615219116,3.246763229370117,2.677327871322632,0.8518136143684387,1.0,1.0,0.7647058963775635,0.0,2.174309015274048,0.0,0.0215185713022947,4.888018608093262,0.0,0.0877432748675346,0.365358829498291,0.0,0.0,10.0,26.0,2.0,1.0,0.0,0.1461649239063263,-4.4837751388549805
UCZKSSBNXKRMAO-UHFFFAOYSA-N,UCZKSSBNXKRMAO,O=c1[nH]c(CN2CCCC2)nc2sc3c(c12)CCC3,geom_drugs,True,batch6,-6.927455902099609,0.3408148288726806,1.2916524410247805,2.539451837539673,2.8209691047668457,0.871426522731781,1.0,0.9711086750030518,0.7894737124443054,1.0,2.0610663890838623,0.0,0.1375747323036193,3.4945943355560303,0.6198009252548218,0.1405922323465347,1.0,0.0,0.0,2.0,18.0,4.0,2.0,0.0,0.1632793545722961,-6.927455902099609
UDBIUWFXXGKZSG-UHFFFAOYSA-N,UDBIUWFXXGKZSG,CC(Oc1ccc(Cl)cc1)C(=O)Nc1nccs1,geom_drugs,True,batch6,-5.632348537445068,0.3031546175479889,2.782593250274658,3.596078395843506,2.840350389480591,0.8277562856674194,1.0,0.9589627385139464,0.6666666865348816,1.0,1.8901045322418213,0.0,0.0,4.807074546813965,0.2483309805393219,0.0,0.7107487916946411,0.0,0.0,1.0,18.0,2.0,1.0,0.0,0.2374443709850311,-5.632348537445068
UDEFZUKPTZAQED-UHFFFAOYSA-N,UDEFZUKPTZAQED,CCNc1nc(Sc2ccc(C)cc2)cc(C(F)(F)F)n1,geom_drugs,True,batch6,-5.46928596496582,0.2566583156585693,3.8354570865631104,4.017213344573975,1.5889018774032593,0.9333906769752502,0.9945148825645448,0.8454599976539612,0.523809552192688,1.0,1.88530170917511,0.0,0.0024719655048102,5.657942295074463,0.6357699632644653,0.0111940633505582,0.7430980801582336,0.0,0.0,8.0,16.0,1.0,0.0,0.0,0.1525898724794387,-5.46928596496582
UDOMTLSWGZGSJW-UHFFFAOYSA-N,UDOMTLSWGZGSJW,CC12CCC(C(=O)Nc3cc(Cl)ccc3Cl)(C(Br)C1=O)C2(C)C,geom_drugs,True,batch6,-4.058807373046875,0.2186082005500793,4.581074237823486,4.825647830963135,1.4715619087219238,1.1236989498138428,0.9126288890838624,0.7692810893058777,0.47826087474823,1.0,1.915413498878479,0.0,0.0,5.0537309646606445,0.2270162403583526,0.0,0.2653177380561828,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.1355350762605667,-4.058807373046875
UDPRZVCDOIRPSE-UHFFFAOYSA-N,UDPRZVCDOIRPSE,O=C(NC(=S)Nc1ccccc1)c1ccc(Br)o1,geom_drugs,True,batch6,-4.078412055969238,0.3076205551624298,1.266724705696106,1.516074776649475,2.389754295349121,0.8209032416343689,1.0,0.6679243445396423,0.7222222089767456,1.0,2.068253755569458,0.0,0.0,2.351405143737793,0.0,0.0,0.1390456408262252,0.0,0.0,2.0,11.0,4.0,3.0,0.0,0.1894441545009613,-4.078412055969238
UEJJHQNACJXSKW-UHFFFAOYSA-N,UEJJHQNACJXSKW,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,geom_drugs,True,batch6,-8.80077838897705,0.3550363481044769,0.1062528416514396,1.790513277053833,3.3405826091766357,0.7702365517616272,1.0,1.0,0.9473684430122375,0.0,2.133502960205078,0.0,0.0,2.9690487384796143,0.0,0.0,0.1579111367464065,0.0,0.0,4.0,20.0,5.0,0.0,0.3270833194255829,0.2280085533857345,-8.80077838897705
UEJJHQNACJXSKW-VIFPVBQESA-N,UEJJHQNACJXSKW,O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1,geom_drugs,True,batch6,-8.451586723327637,0.3558117747306824,0.2072014808654785,1.7493070363998413,3.3507046699523926,0.7692616581916809,1.0,1.0,0.9473684430122375,0.0,2.3803882598876953,0.0,0.0,1.1962987184524536,0.727903425693512,0.0,1.0,0.0,0.0,2.0,20.0,5.0,0.0,0.3270833194255829,0.2200947999954223,-8.451586723327637
UEPNTIKJHCEBLN-CLFYSBASSA-N,UEPNTIKJHCEBLN,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/N)C1=O,geom_drugs,True,batch6,-4.21340799331665,0.2455005794763565,5.308383941650391,4.466908931732178,1.0422873497009275,0.8436129093170166,0.809753954410553,0.6719930768013,0.449999988079071,2.0,1.80996572971344,0.0,0.0212719310075044,5.869949817657471,0.5512725114822388,0.1264119893312454,0.576275110244751,0.0,0.0,5.0,13.0,2.0,2.0,0.1501999944448471,0.1424994319677353,-4.21340799331665
UEQJYROUYRYTFG-UHFFFAOYSA-N,UEQJYROUYRYTFG,Cc1cc(Br)c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(Br)c1,geom_drugs,True,batch6,-3.8355090618133545,0.2175963670015335,5.103993892669678,4.751073837280273,-0.0981507152318954,1.219813585281372,0.9102286100387572,0.8227894902229309,0.3846153914928436,1.0,1.7763983011245728,0.0,0.0,5.013100624084473,0.3772757053375244,0.0,0.6690460443496704,0.0,0.0,7.0,12.0,1.0,1.0,0.0,0.252518355846405,-3.8355090618133545
UEZBXOIMUIFXPN-UHFFFAOYSA-N,UEZBXOIMUIFXPN,CC1(C)CC(=O)C(C=Nc2cccnc2)=C(O)C1,geom_drugs,True,batch6,-6.787336349487305,0.3142228424549103,1.4616540670394895,1.2638565301895142,2.342378616333008,0.8260931968688965,1.0,1.0,0.8333333134651184,0.0,2.323641061782837,0.0,0.0,2.6746582984924316,0.0,0.0,0.4418972730636596,0.0,0.0,8.0,24.0,3.0,1.0,0.0318749994039535,0.116882748901844,-6.787336349487305
UFAVUCIYCYRCPT-UHFFFAOYSA-O,UFAVUCIYCYRCPT,CCS(=O)(=O)N1CCC([NH+]2CCC(C)CC2)CC1,geom_drugs,True,batch6,-6.85130500793457,0.299679160118103,1.7875195741653442,3.172995090484619,2.732140064239502,0.9657634496688844,1.0,1.0,0.7777777910232544,0.0,2.2795679569244385,0.0,0.087663896381855,4.224516868591309,0.4115229249000549,0.1139681413769722,0.7513638138771057,0.0,0.0,9.0,26.0,4.0,1.0,0.0,0.2181093692779541,-6.85130500793457
UFDMJXBQTXJSAM-QGOAFFKASA-O,UFDMJXBQTXJSAM,Cc1ccc(/C=N/N2CC[NH+](Cc3ccccc3)CC2)o1,geom_drugs,True,batch6,-5.070802211761475,0.2717271447181701,1.8563584089279177,3.0413782596588135,2.5820367336273193,1.0001720190048218,1.0,1.0,0.6666666865348816,0.0,2.2789008617401123,0.0,0.0356255620718002,4.80622673034668,0.2551626861095428,0.1358025223016739,0.2498195618391037,0.0,0.0,6.0,21.0,4.0,2.0,0.0,0.1195287927985191,-5.070802211761475
UFHWOVCVCKOHGI-UHFFFAOYSA-N,UFHWOVCVCKOHGI,CN1CCC(O)(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)C1,geom_drugs,True,batch6,-4.7589898109436035,0.2141478359699249,4.371257305145264,3.7992660999298096,0.450678288936615,1.133562684059143,0.8892227411270142,0.8333140015602112,0.4166666567325592,1.0,2.0485386848449707,0.0,0.0032988160382956,6.680487632751465,0.0,0.1363410651683807,1.0,0.0,0.0,7.0,15.0,1.0,0.0,0.0,0.1110895425081253,-4.7589898109436035
UFLWIEYYYVLDOB-UHFFFAOYSA-N,UFLWIEYYYVLDOB,O=C(Cc1ccccc1)NNC(=O)c1cccs1,geom_drugs,True,batch6,-5.497495651245117,0.3130220770835876,2.951723337173462,3.869629144668579,2.6591243743896484,0.8129318952560425,1.0,0.7716982960700989,0.6111111044883728,1.0,2.0106825828552246,0.0,0.0,5.832681179046631,0.2413816303014755,0.0,1.0,0.0,0.0,0.0,15.0,3.0,0.0,0.0,0.2437433749437332,-5.497495651245117
UFVIARHVUZAITL-UHFFFAOYSA-N,UFVIARHVUZAITL,O=C(NC1CCCCC1)N1CCSC1=Nc1ccccc1,geom_drugs,True,batch6,-4.991311550140381,0.2759955823421478,3.0618340969085693,4.12904691696167,1.858567476272583,1.0020644664764404,1.0,1.0,0.6190476417541504,0.0,2.33251428604126,0.0,0.0455308742821216,3.526705503463745,0.3293759822845459,0.0467621833086013,1.0,0.0,0.0,4.0,21.0,4.0,0.0,0.0,0.0960361436009407,-4.991311550140381
UFZDEYQYCKSBKU-UHFFFAOYSA-N,UFZDEYQYCKSBKU,O=c1c2ccccc2[nH]c(=S)n1CCN1CCCC1,geom_drugs,True,batch6,-5.615878582000732,0.2926003932952881,2.200578451156616,3.558838367462158,2.521522283554077,0.8880860209465027,1.0,1.0,0.7894737124443054,1.0,1.8985625505447388,0.0,0.0466071963310241,1.320979356765747,0.732960045337677,0.1126667782664299,1.0,0.0,0.0,6.0,22.0,4.0,2.0,0.0,0.142559215426445,-5.615878582000732
UGDKVOGTFJNETK-UHFFFAOYSA-O,UGDKVOGTFJNETK,CN1CC[NH+](Cc2coc3c(Cl)cc(Cl)cc3c2=O)CC1,geom_drugs,True,batch6,-5.553679466247559,0.2809071540832519,0.4172625243663788,2.106480836868286,3.284923553466797,0.9885591268539428,1.0,1.0,0.8571428656578064,0.0,2.3156392574310303,0.0,0.0531684085726738,2.5884804725646973,0.1436682492494583,0.1167576685547828,0.5293611884117126,0.0,0.0,6.0,24.0,4.0,2.0,0.0,0.0804497748613357,-5.553679466247559
UGGGIDZECDBKKY-UHFFFAOYSA-N,UGGGIDZECDBKKY,COc1cc2c(cc1NC(=O)c1ccccc1F)CCCC2,geom_drugs,True,batch6,-6.142745018005371,0.2491814792156219,4.076525688171387,5.004417896270752,2.3905560970306396,0.9723584055900574,1.0,1.0,0.5909090638160706,1.0,1.713634967803955,0.0,0.0,6.305818557739258,0.161711037158966,0.0,0.7279782891273499,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.1856680065393448,-6.142745018005371
UGHMJASCRKEIJI-UHFFFAOYSA-N,UGHMJASCRKEIJI,O=C(Nc1cc([N+](=O)[O-])ccc1F)c1cccs1,geom_drugs,True,batch6,-5.612433433532715,0.3784456849098205,1.825663447380066,3.187917709350586,2.1610326766967773,0.7411612868309021,1.0,0.991767406463623,0.8333333134651184,0.0,2.36289644241333,0.0,0.0,4.806427955627441,0.384553998708725,0.0,0.7199837565422058,0.0,0.0,1.0,17.0,2.0,1.0,0.0816000029444694,0.1477573961019516,-5.612433433532715
UGNLPMIVPFPDHK-UHFFFAOYSA-N,UGNLPMIVPFPDHK,Cc1ccc(CC(=O)NCC2CCCCC2)cc1,geom_drugs,True,batch6,-5.429876804351807,0.2723224759101867,1.019006371498108,2.4116461277008057,3.166613817214966,0.9141218662261964,1.0,1.0,0.7777777910232544,0.0,2.1560165882110596,0.0,0.0,2.602183103561402,0.7659597396850586,0.0,0.8554044961929321,0.0,0.0,4.0,24.0,2.0,1.0,0.0,0.1864777952432632,-5.429876804351807
UGOAVFCPVAZKHK-UHFFFAOYSA-N,UGOAVFCPVAZKHK,Cc1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cn1,geom_drugs,True,batch6,-5.15147066116333,0.2566684484481811,3.779337167739868,4.713569641113281,2.339916467666626,0.8646308183670044,0.8768365383148193,0.6719930768013,0.5263158082962036,1.0,1.87104594707489,0.0,0.0117167700082063,4.777965545654297,0.1906530559062957,0.0436700358986854,0.600766658782959,0.0,0.0,2.0,13.0,3.0,1.0,0.0,0.188809722661972,-5.15147066116333
UGTQNHMUWCCPGU-UHFFFAOYSA-N,UGTQNHMUWCCPGU,O=C(NCCc1ccccc1)c1cnc(Cl)c(Cl)c1,geom_drugs,True,batch6,-5.505646705627441,0.2831990718841553,1.965414762496948,3.0128273963928223,3.051196336746216,0.8842723965644836,1.0,1.0,0.7368420958518982,0.0,2.147082805633545,0.0,0.0,3.629286050796509,0.0,0.0,0.700799822807312,0.0,0.0,4.0,22.0,2.0,0.0,0.0,0.1544027924537658,-5.505646705627441
UGTUWRPHATYSNM-UHFFFAOYSA-N,UGTUWRPHATYSNM,CCOC(=O)c1ccsc1NC(=O)c1ccco1,geom_drugs,True,batch6,-3.928173065185547,0.2750616371631622,3.511113405227661,4.3633341789245605,1.771762490272522,0.7894480228424072,0.7755661606788635,0.520400881767273,0.5555555820465088,1.0,1.9043978452682495,0.0,0.0024121648166328,6.221138954162598,0.0370873846113681,0.0472518727183342,0.6593203544616699,0.0,0.0,3.0,9.0,4.0,2.0,0.1138666644692421,0.220300406217575,-3.928173065185547
UHDWMBABBXSTIR-UHFFFAOYSA-N,UHDWMBABBXSTIR,CCOC(=O)C1CC(c2ccccc2)=NNC1=O,geom_drugs,True,batch6,-6.292520999908447,0.3399986624717712,1.0022984743118286,1.3727366924285889,3.0501949787139893,0.8026953339576721,1.0,1.0,0.8888888955116272,1.0,1.976170539855957,0.0,0.0438570715487003,2.8809540271759033,0.4673504531383514,0.0449874475598335,0.7401657700538635,0.0,0.0,5.0,19.0,5.0,1.0,0.1293333321809768,0.2085739970207214,-6.292520999908447
UHMAKKFDRQVDAF-DHZHZOJOSA-N,UHMAKKFDRQVDAF,CC1CCC/C(=C\Nc2ccc3c(c2)OCO3)C1=O,geom_drugs,True,batch6,-7.015402317047119,0.3036612272262573,2.684316396713257,3.443070411682129,1.6965960264205933,0.8583512306213379,1.0,0.86733478307724,0.7368420958518982,2.0,1.8414201736450195,0.0,0.0628456398844719,4.160183906555176,0.0,0.1582723259925842,0.5786893963813782,0.0,0.0,6.0,15.0,4.0,3.0,0.0,0.177868440747261,-7.015402317047119
UINKGPCOGHRZKU-UHFFFAOYSA-N,UINKGPCOGHRZKU,O=c1c(-c2ncc(C(F)(F)F)cc2Cl)c[nH]c2ccc(C(F)(F)F)cc12,geom_drugs,True,batch6,-7.069891452789307,0.2470324784517288,1.0629216432571411,1.54232919216156,3.403961658477783,1.004473090171814,1.0,1.0,0.692307710647583,1.0,2.0052428245544434,0.0,0.0039076716639101,2.1329405307769775,0.1412871181964874,0.0103889508172869,0.5161565542221069,0.0,0.0,1.0,17.0,3.0,1.0,0.0,0.166066363453865,-7.069891452789307
UISARWKNNNHPGI-UHFFFAOYSA-N,UISARWKNNNHPGI,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C,geom_drugs,True,batch6,-4.883308410644531,0.2555197179317474,3.8582255840301514,4.596381187438965,1.652613639831543,1.0831254720687866,1.0,0.9711086750030518,0.523809552192688,0.0,2.182966470718384,0.0,0.0097818691283464,5.695208549499512,0.2382674813270568,0.0927765592932701,0.437224805355072,0.0,0.0,5.0,19.0,1.0,1.0,0.0,0.1319053024053573,-4.883308410644531
UJAQWHRJEQRGNJ-UHFFFAOYSA-N,UJAQWHRJEQRGNJ,O=C(COc1ccccc1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch6,-5.118138790130615,0.2915498614311218,2.9939706325531006,2.133725166320801,1.3112953901290894,0.865921139717102,1.0,0.8714034557342529,0.6315789222717285,0.0,2.2706027030944824,0.0,0.0,2.3286867141723633,0.6704130172729492,0.0,0.9201259613037108,1.0,0.4809481203556061,5.0,17.0,3.0,2.0,0.0,0.1315591484308242,-5.118138790130615
UJFCGWRFQFDDSC-UHFFFAOYSA-N,UJFCGWRFQFDDSC,O=C(NCC1(c2ccccc2)CCCC1)c1ccccc1Br,geom_drugs,True,batch6,-5.192602634429932,0.251694768667221,1.4882848262786863,2.8136985301971436,3.0761611461639404,1.0633405447006226,1.0,1.0,0.7727272510528564,0.0,2.1804943084716797,0.0,0.0,4.121676921844482,0.0,0.0,0.5660073757171631,0.0,0.0,8.0,28.0,2.0,1.0,0.0,0.1919880360364914,-5.192602634429932
UJLVWFSZZWLJQH-UHFFFAOYSA-N,UJLVWFSZZWLJQH,CC(C)(C)c1cc(=O)[nH]c(SCc2ccccc2)n1,geom_drugs,True,batch6,-5.671147346496582,0.2404860556125641,3.3584530353546143,4.537718772888184,2.310608386993408,0.920860230922699,0.9207531213760376,0.7716982960700989,0.5263158082962036,1.0,1.8403711318969729,0.0,0.0,7.299900054931641,0.0038319057784974,0.0,0.3169639706611633,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.1298747658729553,-5.671147346496582
UJNRTIQEQOJPAZ-UHFFFAOYSA-N,UJNRTIQEQOJPAZ,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCc2ccccc2C1,geom_drugs,True,batch6,-6.40810489654541,0.2595086693763733,0.7409082651138306,2.3507823944091797,3.190357208251953,0.9702365398406982,1.0,1.0,0.7727272510528564,0.0,2.245243549346924,0.0,0.0,2.643594980239868,0.8853533864021301,0.0,0.7519405484199524,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.193735271692276,-6.40810489654541
UJPKCEBZOLMXRZ-UHFFFAOYSA-N,UJPKCEBZOLMXRZ,CC1=C(C(=O)N2CCCCC2)C(c2cccs2)C2=C(CCCC2=O)N1,geom_drugs,True,batch6,-5.3675642013549805,0.2401274740695953,3.4977686405181885,2.379828691482544,1.6474086046218872,1.1754264831542969,1.0,1.0,0.5600000023841858,1.0,1.9236363172531128,0.0,0.0,5.025021553039551,0.8701382279396057,0.0,0.8934474587440491,1.0,0.6442868709564209,14.0,25.0,3.0,3.0,0.0,0.1539613008499145,-5.3675642013549805
UKBNDKFDPOVLGR-UHFFFAOYSA-N,UKBNDKFDPOVLGR,FC(F)(F)c1cccc(NC(=S)Nc2ccc(Cl)cc2Cl)c1,geom_drugs,True,batch6,-5.244382858276367,0.2270555049180984,4.300773620605469,5.327457427978516,2.909018278121948,0.970953404903412,0.8595577478408813,0.7721186280250549,0.5,0.0,2.3485825061798096,0.0,0.0061533306725323,1.6215747594833374,0.4619478285312652,0.011471320874989,0.6829155087471008,0.0,0.0,3.0,14.0,1.0,1.0,0.0,0.178220510482788,-5.244382858276367
UKBOAVLGMIZOMC-UHFFFAOYSA-N,UKBOAVLGMIZOMC,Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CCl,geom_drugs,True,batch6,-4.997453212738037,0.3117340207099914,0.391436368227005,1.802734375,3.176612615585327,0.8299928307533264,1.0,0.9929835200309752,0.8333333134651184,0.0,2.1178102493286133,0.0,0.0,3.319279909133911,0.6569914221763611,0.0,0.74688321352005,0.0,0.0,5.0,17.0,4.0,1.0,0.0,0.1615257859230041,-4.997453212738037
UKETVPRKGSRQLQ-FNORWQNLSA-N,UKETVPRKGSRQLQ,CSC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2Cl)N1,geom_drugs,True,batch6,-6.416919231414795,0.2457276731729507,2.3345413208007812,3.4478442668914795,1.9417810440063477,0.9998566508293152,1.0,1.0,0.6499999761581421,1.0,1.9720842838287351,0.0,0.0,5.714661121368408,0.1007238253951072,0.0,0.5809884071350098,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.1799108386039734,-6.416919231414795
UKFQXWVQJTVOKM-UHFFFAOYSA-N,UKFQXWVQJTVOKM,C=CCNC(=O)COc1c(C)ccc(C)c1C,geom_drugs,True,batch6,-2.908497095108032,0.2921387851238251,2.60469388961792,1.5690816640853882,1.7395522594451904,0.8459641337394714,1.0,1.0,0.7058823704719543,1.0,1.9172179698944092,0.0,0.0,3.915860652923584,0.7236484885215759,0.0,0.3138419687747955,0.0,0.0,4.0,24.0,1.0,2.0,0.0,0.1457490175962448,-2.908497095108032
UKIFMJRUEMXRCC-UHFFFAOYSA-N,UKIFMJRUEMXRCC,CCn1ccnc1C(O)c1ccc(N(C)C)cc1,geom_drugs,True,batch6,-7.22714900970459,0.3346430957317352,2.200919389724731,3.4268579483032227,2.16231369972229,0.865376353263855,1.0,1.0,0.8333333134651184,1.0,1.7558772563934326,0.0,0.1173891574144363,4.528407573699951,0.6033543944358826,0.1824837625026703,1.0,0.0,0.0,4.0,23.0,4.0,1.0,0.0,0.1229653432965278,-7.22714900970459
UKMQCOKBPIBVDN-UHFFFAOYSA-N,UKMQCOKBPIBVDN,CCc1ccc(NC(=S)Nn2cnnc2)cc1,geom_drugs,True,batch6,-6.154117584228516,0.3230161666870117,2.535644292831421,3.67930006980896,2.881256341934204,0.7856057286262512,1.0,0.8973469734191895,0.6470588445663452,2.0,1.9277228116989136,0.0,0.0,5.828914642333984,0.0,0.0,0.3639141917228699,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.1991116851568222,-6.154117584228516
UKNYCZDDQAMRBJ-UHFFFAOYSA-N,UKNYCZDDQAMRBJ,COc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Cl,geom_drugs,True,batch6,-5.5152268409729,0.2532353699207306,4.195808410644531,5.240633487701416,2.4606916904449463,0.9495627284049988,1.0,0.9970521926879884,0.5714285969734192,1.0,2.03631329536438,0.0,0.0,4.192561626434326,0.5457773804664612,0.0,0.8340187668800354,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.2779756188392639,-5.5152268409729
UKQWHQCLFVMXSX-UHFFFAOYSA-N,UKQWHQCLFVMXSX,Cc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1,geom_drugs,True,batch6,-6.023745536804199,0.2420744001865387,2.2136762142181396,3.728694200515747,2.722943067550659,1.0534193515777588,1.0,1.0,0.6818181872367859,1.0,2.0409352779388428,0.0,0.0,4.912619590759277,0.2512677013874054,0.0,0.7464539408683777,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.1636261045932769,-6.023745536804199
UKRVYBIJAUQYBN-UHFFFAOYSA-N,UKRVYBIJAUQYBN,O=C(NCc1ccccc1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch6,-5.653805732727051,0.2940703928470611,0.5004128813743591,2.143732786178589,3.290677785873413,0.8812043070793152,1.0,1.0,0.7894737124443054,0.0,2.358332395553589,0.0,0.0212585758417844,3.0593714714050293,0.0,0.0427278839051723,0.4795602858066559,0.0,0.0,1.0,17.0,3.0,2.0,0.0,0.1709066182374954,-5.653805732727051
UKSUBUUNZKWSKV-UHFFFAOYSA-O,UKSUBUUNZKWSKV,O=C(CN1C2=NCC[NH+]2c2ccccc21)N1CCOCC1,geom_drugs,True,batch6,-5.438945770263672,0.2526323199272156,3.810863733291626,4.652436256408691,1.9579590559005735,0.9366021752357484,0.962757408618927,0.7279486656188965,0.4761904776096344,1.0,2.047253370285034,0.0,0.0129235973581671,5.528261661529541,0.35804483294487,0.0501117371022701,0.6232007145881653,0.0,0.0,5.0,17.0,4.0,2.0,0.0,0.163042664527893,-5.438945770263672
UKTAVCOVENHZKB-UHFFFAOYSA-N,UKTAVCOVENHZKB,Cc1ccc(NC(=O)c2cncc(Br)c2)c(O)c1,geom_drugs,True,batch6,-5.3979291915893555,0.3218184113502502,2.159184217453003,3.186924695968628,2.88173770904541,0.8146809935569763,1.0,0.9192217588424684,0.7222222089767456,0.0,2.2875356674194336,0.0,0.0,2.9911818504333496,0.0382432676851749,0.0,0.355144739151001,0.0,0.0,3.0,17.0,3.0,2.0,0.0277500003576278,0.1256546676158905,-5.3979291915893555
UKWYPMLVLZPMCI-UHFFFAOYSA-N,UKWYPMLVLZPMCI,CC1C2NC(=O)N(Cc3ccccc3)C1(C)Oc1ccccc12,geom_drugs,True,batch6,-6.439008712768555,0.2621707916259765,2.70788049697876,4.162511825561523,2.337101697921753,1.0262079238891602,1.0,1.0,0.739130437374115,1.0,1.5451222658157349,0.0,0.0414217635989189,3.523013114929199,0.3989924192428589,0.0425164401531219,1.0,0.0,0.0,5.0,24.0,4.0,1.0,0.0,0.1670412123203277,-6.439008712768555
ULGFXHXHEUNZHW-UHFFFAOYSA-N,ULGFXHXHEUNZHW,O=C(CCCc1ccccc1)Nc1cccnc1Cl,geom_drugs,True,batch6,-5.654331684112549,0.2712341547012329,3.0666918754577637,3.4196300506591797,1.2715888023376465,0.889060914516449,1.0,1.0,0.6315789222717285,1.0,1.924538493156433,0.0,0.0,4.099731922149658,0.3984473347663879,0.0,0.6437855362892151,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.1593175381422042,-5.654331684112549
ULJPRZWLMQAXOS-UHFFFAOYSA-N,ULJPRZWLMQAXOS,CCC(CC)NC(=O)Nc1cccc(C)c1C,geom_drugs,True,batch6,-5.408431529998779,0.2835435569286346,2.281557321548462,3.497185707092285,2.8436686992645264,0.8743512630462646,1.0,0.8973469734191895,0.7058823704719543,1.0,1.875482201576233,0.0,0.0133183626458048,4.586804389953613,0.0,0.0430816709995269,0.3851070404052734,0.0,0.0,4.0,17.0,3.0,0.0,0.0,0.1396628767251968,-5.408431529998779
ULMBYJBHWZLQOF-UHFFFAOYSA-N,ULMBYJBHWZLQOF,O=C(NN=C1CCCCCCC1)c1ccc(F)cc1,geom_drugs,True,batch6,-5.826929569244385,0.2783249616622925,3.2837283611297607,3.3095881938934326,1.1242461204528809,0.8965734839439392,1.0,1.0,0.6315789222717285,0.0,2.382155179977417,0.0,0.0,4.741830348968506,0.3520167469978332,0.0,0.4704368114471435,0.0,0.0,15.0,24.0,3.0,0.0,0.0,0.148807018995285,-5.826929569244385
ULQOPCYTXCELHU-UHFFFAOYSA-N,ULQOPCYTXCELHU,CC(=O)SCC(C)C(=O)NCc1ccccc1,geom_drugs,True,batch6,-4.86552619934082,0.299898236989975,1.379772067070007,2.9804787635803223,2.742445707321167,0.849949836730957,1.0,1.0,0.8235294222831726,0.0,2.272340774536133,0.0,0.0,3.1263787746429443,0.0,0.0,0.6987364292144775,0.0,0.0,8.0,27.0,2.0,1.0,0.0,0.1814757287502288,-4.86552619934082
ULWDHHNFJYKPDB-UHFFFAOYSA-N,ULWDHHNFJYKPDB,CCN(CC)S(=O)(=O)c1cc(C)ccc1SC,geom_drugs,True,batch6,-3.986879110336304,0.1964626461267471,4.658283233642578,4.772717475891113,1.2229406833648682,0.8962007164955139,0.6719930768013,0.6719930768013,0.4117647111415863,0.0,2.1703851222991943,0.0,0.0,6.217024326324463,0.2171580642461776,0.0,0.6063877940177917,0.0,0.0,2.0,13.0,0.0,0.0,0.0,0.2205593287944793,-3.986879110336304
UMBGEZYIVHHOOZ-UHFFFAOYSA-N,UMBGEZYIVHHOOZ,Cc1ccc(S(=O)(=O)NCCc2cccs2)cc1,geom_drugs,True,batch6,-5.300106048583984,0.2885172963142395,0.4801443815231323,1.8898247480392456,3.269181728363037,0.8722580671310425,1.0,0.9711086750030518,0.8333333134651184,0.0,2.4304962158203125,0.0,0.0,1.1278479099273682,0.7633543610572815,0.0,1.0,0.0,0.0,4.0,19.0,3.0,0.0,0.0,0.2309564799070358,-5.300106048583984
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UPTKWNNLRCNHDB-UHFFFAOYSA-N,UPTKWNNLRCNHDB,Cc1ccc(C)c(-c2csc(N)c2C(=O)OC(C)C)c1,geom_drugs,True,batch6,-3.7096571922302246,0.2220060974359512,4.7592339515686035,5.798335552215576,2.2683358192443848,0.9646451473236084,0.8454599976539612,0.8454599976539612,0.449999988079071,0.0,2.3138651847839355,0.0,0.0004962119273841,7.131527900695801,0.0,0.0473053306341171,0.3850812315940857,0.0,0.0,4.0,16.0,0.0,0.0,0.0,0.1496065407991409,-3.7096571922302246
UPTXRAZTDIKWML-UHFFFAOYSA-N,UPTXRAZTDIKWML,Cc1ccc(NC(=Nc2ccc(Br)cc2)N2CCOCC2)cc1C,geom_drugs,True,batch6,-5.579639911651611,0.2558385133743286,3.772189140319824,4.6491169929504395,1.9096626043319704,1.1524014472961426,1.0,0.9711086750030518,0.5,0.0,2.1317360401153564,0.0,0.0124699780717492,4.7082648277282715,0.2834383547306061,0.044043906033039,0.7937995791435242,0.0,0.0,9.0,19.0,2.0,0.0,0.0,0.1862929463386535,-5.579639911651611
UPVIHLDZSDAHTC-RVDMUPIBSA-N,UPVIHLDZSDAHTC,Cn1cccc1/C=N/NC(=O)Cc1ccccc1,geom_drugs,True,batch6,-5.05356502532959,0.2975525259971618,3.1911182403564453,3.5571200847625732,1.4463781118392944,0.8226236701011658,0.9642756581306458,0.6979365348815918,0.6111111044883728,1.0,1.876309514045715,0.0,0.0,4.389702796936035,0.4300232827663421,0.0,0.277280181646347,0.0,0.0,9.0,13.0,4.0,1.0,0.0,0.1280246078968048,-5.05356502532959
UPVOAIFHOIEBDQ-MHWRWJLKSA-N,UPVOAIFHOIEBDQ,Cc1ccccc1/C=N/NC(=O)c1cccnc1,geom_drugs,True,batch6,-5.904590606689453,0.3233785927295685,2.528916358947754,3.4726412296295166,2.9672482013702393,0.7984229326248169,1.0,0.8714034557342529,0.6666666865348816,1.0,1.9398614168167112,0.0,0.0,5.069413661956787,0.1324182599782943,0.0,0.8368934392929077,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1534206718206405,-5.904590606689453
UPWPANZOBSLCBR-UHFFFAOYSA-N,UPWPANZOBSLCBR,O=C(Nc1ccc2c(c1)OCO2)N1CCCc2ccccc21,geom_drugs,True,batch6,-5.500250339508057,0.2533484697341919,3.711847305297851,4.534392833709717,2.6693193912506104,0.9370036125183104,0.9749765992164612,0.7198113203048706,0.5454545617103577,1.0,1.851003885269165,0.0,0.0079413289204239,5.060348987579346,0.1985150426626205,0.0377298779785633,0.5925101041793823,0.0,0.0,2.0,13.0,4.0,3.0,0.0,0.1658488810062408,-5.500250339508057
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UQCACXGLJQEZKJ-UHFFFAOYSA-N,UQCACXGLJQEZKJ,COc1ccc2c(c1)n([O-])c(C)c(C(C)=O)[n+]2=O,geom_drugs,True,batch6,-6.822617530822754,0.3848514258861542,1.007159948348999,1.224972367286682,2.954195976257324,0.7817347645759583,1.0,1.0,0.8888888955116272,0.0,2.1995596885681152,0.0,0.0863313153386116,2.4279043674468994,0.0,0.1002057194709777,0.6039250493049622,1.0,0.7089754939079285,6.0,20.0,5.0,2.0,0.2397222220897674,0.4025290310382843,-6.822617530822754
UQECRXABDQQQBQ-UHFFFAOYSA-N,UQECRXABDQQQBQ,O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CC1,geom_drugs,True,batch6,-6.27885627746582,0.2890446782112121,1.8340137004852295,1.6175481081008911,3.1376633644104004,0.8514981865882874,1.0,1.0,0.7368420958518982,1.0,2.025280475616455,0.0,0.0,2.6953659057617188,0.0,0.0,0.5601515769958496,0.0,0.0,3.0,22.0,3.0,3.0,0.0,0.1430445611476898,-6.27885627746582
UQFTZWMIYMLCER-UHFFFAOYSA-N,UQFTZWMIYMLCER,O=C(CC1NC(=S)NC1=O)c1ccc(Cl)cc1,geom_drugs,True,batch6,-6.513875961303711,0.357595145702362,0.2407787293195724,1.5379055738449097,3.3382568359375,0.7670251131057739,1.0,0.9929835200309752,0.9411764740943908,0.0,2.1692559719085693,0.0,0.0,3.145595073699951,0.0,0.0,0.5580113530158997,0.0,0.0,2.0,18.0,4.0,2.0,0.0,0.1602839678525924,-6.513875961303711
UQMBBVJONOMWES-HWKANZROSA-N,UQMBBVJONOMWES,CN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch6,-6.040506839752197,0.3235323429107666,1.2792067527770996,1.046981692314148,2.7063772678375244,0.9278852939605712,1.0,1.0,0.6842105388641357,0.0,2.3369059562683105,0.0,0.1226435974240303,3.9011764526367183,0.536363959312439,0.1386835426092147,1.0,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1613849103450775,-6.040506839752197
UQOZASVDWQOYGF-UHFFFAOYSA-N,UQOZASVDWQOYGF,Cc1c(-c2ccc(Br)cc2)[n+](=O)c2c(n1[O-])CCCC2,geom_drugs,True,batch6,-4.178618431091309,0.2051438391208648,5.086371421813965,5.734827518463135,1.815564751625061,0.9296343922615052,0.7490277290344238,0.7490277290344238,0.4000000059604645,0.0,2.3693368434906006,0.0,1.5576670193695463e-05,9.04955768585205,7.638239185325801e-05,0.1616602391004562,0.4661655724048614,0.0,0.0,2.0,13.0,0.0,0.0,0.0,0.1205412670969963,-4.178618431091309
UQPJGMJNUOUVTF-UHFFFAOYSA-N,UQPJGMJNUOUVTF,O=C(C1CC1)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F,geom_drugs,True,batch6,-6.451852798461914,0.2666656672954559,0.632529616355896,1.467956304550171,3.1585516929626465,0.94236558675766,1.0,1.0,1.0,0.0,2.320934772491455,0.0,0.0041811144910752,2.821674108505249,0.0,0.0086668692529201,0.6976560354232788,0.0,0.0,9.0,30.0,4.0,1.0,0.0,0.2575550973415375,-6.451852798461914
UQPLVMDZZGDDMK-UHFFFAOYSA-N,UQPLVMDZZGDDMK,COc1c(Cl)ccc(Cl)c1C(=O)NCc1ccco1,geom_drugs,True,batch6,-5.1038994789123535,0.2911988496780395,2.449765920639038,3.735373735427856,2.1702563762664795,0.8666380047798157,1.0,0.8811323046684265,0.7368420958518982,0.0,2.3616442680358887,0.0,0.0,3.611823558807373,0.3557203710079193,0.0,0.392657458782196,0.0,0.0,7.0,15.0,4.0,3.0,0.0,0.1285758465528488,-5.1038994789123535
UQUXFXRMNTUFQA-UHFFFAOYSA-N,UQUXFXRMNTUFQA,Clc1ccc2nc(N3CCNCC3)nc(-c3ccccc3)c2c1,geom_drugs,True,batch6,-4.788758277893066,0.3070687651634216,3.978458166122437,4.322591781616211,1.200218677520752,1.026867389678955,1.0,0.7976417541503906,0.52173912525177,0.0,2.300741672515869,0.0,0.1190703138709068,2.2289090156555176,0.5271633267402649,0.1507267504930496,1.0,0.0,0.0,5.0,15.0,4.0,1.0,0.0,0.1706992834806442,-4.788758277893066
UQZZIUQTFVAQBM-UHFFFAOYSA-N,UQZZIUQTFVAQBM,O=C(CCc1ccccc1)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch6,-4.9505181312561035,0.2770983576774597,3.045207977294922,3.911141395568848,1.899123191833496,0.9010465741157532,1.0,0.9970521926879884,0.5714285969734192,0.0,2.320162534713745,0.0,0.0009044963517226,6.219147205352783,0.4107720553874969,0.0088324742391705,0.5718405842781067,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1298285871744156,-4.9505181312561035
URDDEVYGSIYQHB-UHFFFAOYSA-N,URDDEVYGSIYQHB,COc1ccc(CN2C(=O)CC(=O)NC2=S)cc1,geom_drugs,True,batch6,-5.069767951965332,0.3296214342117309,2.216747522354126,3.5351099967956543,2.7217845916748047,0.8035842180252075,1.0,1.0,0.7777777910232544,0.0,2.2734129428863525,0.0,0.0,3.998860120773315,0.3888441026210785,0.0,0.6071450710296631,0.0,0.0,5.0,21.0,3.0,1.0,0.0,0.3505952656269073,-5.069767951965332
UREFXBIJJUBMSM-UHFFFAOYSA-N,UREFXBIJJUBMSM,O=C(COC(=O)c1ccc(Cl)s1)c1ccc[nH]1,geom_drugs,True,batch6,-6.355840682983398,0.3601087927818298,0.2138341218233108,1.5708885192871094,3.28845739364624,0.7610609531402588,1.0,0.9151530861854552,0.9411764740943908,1.0,1.9753092527389529,0.0,0.0171818230301141,2.080527067184448,0.1390088498592376,0.047007355839014,0.660285234451294,0.0,0.0,6.0,15.0,4.0,2.0,0.0,0.1229216307401657,-6.355840682983398
URKIWZIOHIFCGF-UHFFFAOYSA-N,URKIWZIOHIFCGF,COCCCNc1nc2ccccc2[nH]c1=O,geom_drugs,True,batch6,-5.873317718505859,0.3419480919837951,1.3446630239486694,2.85644006729126,2.731961488723755,0.7741361856460571,1.0,1.0,0.9411764740943908,1.0,2.0207226276397705,0.0,0.0,2.4446864128112793,0.1466580778360366,0.0,0.7384189963340759,0.0,0.0,9.0,21.0,5.0,3.0,0.1168333366513252,0.191550999879837,-5.873317718505859
URTDNWZWNHPMCT-UHFFFAOYSA-N,URTDNWZWNHPMCT,CC1Cc2ccccc2N1Cc1cccc([N+](=O)[O-])c1,geom_drugs,True,batch6,-6.057688236236572,0.2801999151706695,3.2332406044006348,2.4128949642181396,1.2357028722763062,0.8916702270507812,1.0,1.0,0.6499999761581421,0.0,2.275160312652588,0.0,0.0,5.872215747833252,0.6285249590873718,0.0,0.1259061396121978,0.0,0.0,8.0,26.0,1.0,1.0,0.0,0.1507765799760818,-6.057688236236572
URWJOLJIEQWFAG-LZYBPNLTSA-N,URWJOLJIEQWFAG,Clc1ccccc1N/N=C/c1ccc2c(c1)OCO2,geom_drugs,True,batch6,-6.03311014175415,0.3146678209304809,1.6193554401397705,1.1728339195251465,2.5616514682769775,0.8254050016403198,1.0,1.0,0.8421052694320679,0.0,2.3660690784454346,0.0,0.0,6.200948715209961,0.700721025466919,0.0,0.1644430458545684,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.141499251127243,-6.03311014175415
URZBEQWOLVILCU-UHFFFAOYSA-N,URZBEQWOLVILCU,CCn1c(C(=O)NC2CCC(C)CC2)cc2sccc21,geom_drugs,True,batch6,-5.915643692016602,0.2574945390224457,0.343286395072937,1.9844943284988403,3.23177170753479,0.9844301342964172,1.0,1.0,0.8999999761581421,0.0,2.2323622703552246,0.0,0.0,1.6054810285568235,0.4822469651699066,0.0,0.7211053967475891,0.0,0.0,11.0,31.0,3.0,2.0,0.0,0.2681216597557068,-5.915643692016602
USNDOCNLESFCJG-UHFFFAOYSA-N,USNDOCNLESFCJG,Cc1ccccc1C(=O)NC(Oc1ccccc1)C(Cl)(Cl)Cl,geom_drugs,True,batch6,-4.887405872344971,0.2422100454568863,3.8837192058563232,3.586031198501587,0.8566395044326782,1.050265192985535,1.0,0.8454599976539612,0.5454545617103577,1.0,2.056452989578247,0.0,0.0,3.881510019302368,0.2940870523452759,0.0,0.821999192237854,0.0,0.0,8.0,16.0,3.0,2.0,0.0,0.1684310734272003,-4.887405872344971
USNQAHCFPTWCKN-UHFFFAOYSA-N,USNQAHCFPTWCKN,CCOc1cccc2cc(C(N)=O)c(=N)oc12,geom_drugs,True,batch6,-4.867072582244873,0.3750509321689605,3.925570487976074,3.211988687515259,1.1610352993011477,0.7338207960128784,0.9572774171829224,0.8454599976539612,0.6470588445663452,1.0,1.7462186813354492,0.0,0.025318207219243,5.691065311431885,0.5185889005661011,0.1194472983479499,0.2177767753601074,0.0,0.0,2.0,16.0,2.0,2.0,0.1953999996185302,0.1587829440832138,-4.867072582244873
USWMXSGNHGQXOQ-UHFFFAOYSA-N,USWMXSGNHGQXOQ,N#Cc1c(N)nc2c(c1-c1cccnc1)CCCCC2,geom_drugs,True,batch6,-4.840758323669434,0.2572328150272369,4.297815799713135,5.038480281829834,1.579148769378662,0.8935340642929077,0.9110243320465088,0.8495286703109741,0.449999988079071,0.0,2.1422488689422607,0.0,0.0,7.66854190826416,0.1213584244251251,0.0,0.3459671437740326,0.0,0.0,3.0,18.0,1.0,1.0,0.0649583339691162,0.1536499261856079,-4.840758323669434
USZAGAREISWJDP-UHFFFAOYSA-N,USZAGAREISWJDP,N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1,geom_drugs,True,batch6,-6.809338092803955,0.3285439610481262,0.4867214560508728,1.5702030658721924,3.186990976333618,0.797763466835022,1.0,1.0,0.8947368264198303,1.0,1.8252652883529663,0.0,0.0103996358811855,5.084377288818359,0.1631356477737426,0.0505335479974746,0.5923349261283875,0.0,0.0,1.0,21.0,3.0,1.0,0.0309999994933605,0.1392458230257034,-6.809338092803955
USZGULIHQBCUKP-UHFFFAOYSA-O,USZGULIHQBCUKP,CC[NH2+]CCOC(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,-3.0147905349731445,0.2997443675994873,3.4632608890533447,3.762251138687134,1.4038523435592651,0.9430824518203736,1.0,0.94516521692276,0.5789473652839661,1.0,1.8562313318252563,0.0,0.1002683043479919,4.155195236206055,0.6613463759422302,0.1259580701589584,1.0,0.0,0.0,6.0,18.0,1.0,2.0,0.0,0.1860220581293106,-3.0147905349731445
USZVSAQZQNSMLG-UHFFFAOYSA-N,USZVSAQZQNSMLG,Clc1ccccc1CN1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch6,-6.666748046875,0.3158018290996551,2.1474740505218506,3.1945736408233643,2.1873226165771484,1.0184372663497925,1.0,1.0,0.6666666865348816,0.0,2.4548232555389404,0.0,0.1371475160121917,3.008225917816162,0.6713929176330566,0.1384143084287643,1.0,0.0,0.0,5.0,26.0,2.0,2.0,0.0,0.1594569385051727,-6.666748046875
UTNHAGIXKPKQKH-UHFFFAOYSA-N,UTNHAGIXKPKQKH,Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1,geom_drugs,True,batch6,-5.628367900848389,0.2881045639514923,3.4081685543060303,4.319496154785156,2.8452155590057373,0.8731469511985779,1.0,0.8454599976539612,0.6499999761581421,0.0,2.221258640289306,0.0,0.0,4.649163722991943,0.2664080560207367,0.0,0.8127267360687256,0.0,0.0,3.0,16.0,4.0,2.0,0.0,0.1334951519966125,-5.628367900848389
UTOJXLPIFGHWPZ-UHFFFAOYSA-N,UTOJXLPIFGHWPZ,OC1CCCN(Cc2ccc3c(c2)Cc2ccccc2-3)C1,geom_drugs,True,batch6,-7.561448574066162,0.2641986012458801,0.6842172741889954,2.3700802326202393,3.0954606533050537,0.975369155406952,1.0,1.0,0.7142857313156128,1.0,1.788835883140564,0.0,0.0343670062720775,4.840250015258789,0.0,0.134672924876213,0.195531964302063,0.0,0.0,5.0,26.0,1.0,1.0,0.0,0.1343761384487152,-7.561448574066162
UTSZJPRBZILMPP-UHFFFAOYSA-N,UTSZJPRBZILMPP,CCN(CC)P(c1n(C)cc[n+]1C)N(CC)CC,geom_drugs,True,batch6,-4.6368279457092285,0.2716333866119385,2.048977851867676,3.353776216506958,2.378589868545532,1.0179210901260376,1.0,1.0,0.8888888955116272,2.0,1.9216564893722536,0.0,0.0833523496985435,3.0584609508514404,0.5576138496398926,0.0837708488106727,1.0,0.0,0.0,12.0,29.0,4.0,0.0,0.0,0.9425041675567628,-4.6368279457092285
UTVWRPWAOQDLDL-NVNXTCNLSA-N,UTVWRPWAOQDLDL,Cn1cccc1/C=N\NC(=O)c1cncc(Br)c1,geom_drugs,True,batch6,-4.698431491851807,0.2955143749713897,4.360451698303223,3.633445262908935,0.5559492707252502,0.8196989297866821,0.9083669185638428,0.6979365348815918,0.5555555820465088,0.0,2.2212703227996826,0.0,0.0,5.034417152404785,0.450180172920227,0.0,0.4490232765674591,0.0,0.0,8.0,14.0,3.0,1.0,0.0,0.1180104091763496,-4.698431491851807
UTXMVKNDYAJORK-UHFFFAOYSA-N,UTXMVKNDYAJORK,CCCOc1ccc(Cl)cc1CNc1ccccc1,geom_drugs,True,batch6,-4.631150722503662,0.2419149875640869,3.8335695266723633,3.8810596466064458,1.00407874584198,0.9265949726104736,0.9328991174697876,0.8454599976539612,0.5263158082962036,1.0,2.0475709438323975,0.0,0.0,2.968217611312866,0.6511775851249695,0.0,1.0,0.0,0.0,7.0,16.0,1.0,2.0,0.0,0.1277295351028442,-4.631150722503662
UUECGFJYFBRALG-UHFFFAOYSA-N,UUECGFJYFBRALG,CC(C)CCNC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch6,-4.59023904800415,0.2436973452568054,4.012084484100342,4.7705397605896,1.8812475204467771,1.0237705707550049,1.0,0.9751774072647096,0.5,1.0,2.0903429985046387,0.0,0.0,3.7548651695251465,0.3943026065826416,0.0,0.1639309525489807,0.0,0.0,8.0,20.0,2.0,1.0,0.0,0.1528252363204956,-4.59023904800415
UUJQAPLERRZZOW-UVTDQMKNSA-O,UUJQAPLERRZZOW,CC[NH+]1C/C(=C/c2sccc2C)c2nc3ccccc3c(C(=O)O)c2C1,geom_drugs,True,batch6,-4.144460678100586,0.1820008605718612,5.384301662445068,5.968348979949951,1.4337013959884644,1.1776630878448486,0.7595522999763489,0.6719930768013,0.3076923191547394,1.0,2.057945966720581,0.0,0.0044275731779634,6.882158279418945,0.4661531448364258,0.1312920451164245,0.5132267475128174,0.0,0.0,5.0,13.0,0.0,1.0,0.0,0.2277573347091674,-4.144460678100586
UUJSEMAYHJJIDS-UHFFFAOYSA-N,UUJSEMAYHJJIDS,COc1ccc(C2NS(=O)(=O)OCC2C)cc1,geom_drugs,True,batch6,-5.850550651550293,0.3463092446327209,2.553067684173584,1.787359595298767,2.190490245819092,0.7909104228019714,1.0,0.9970521926879884,0.7058823704719543,0.0,2.1016247272491455,0.0,0.0162916723638772,4.49052095413208,0.8245552778244019,0.024705234915018,0.1013572067022323,1.0,0.8780649304389954,8.0,20.0,2.0,1.0,0.0308666657656431,0.1365612596273422,-5.850550651550293
UUXVGGNMQLFUBZ-UHFFFAOYSA-N,UUXVGGNMQLFUBZ,N#CCC(=N)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch6,-6.7776899337768555,0.2867386043071747,0.3420899510383606,1.7874648571014404,3.382535696029663,0.8557705879211426,1.0,1.0,0.9444444179534912,1.0,1.8919873237609863,0.0,0.0,4.754038333892822,0.442359983921051,0.0,0.1905587762594223,0.0,0.0,5.0,26.0,3.0,3.0,0.0,0.1799796372652053,-6.7776899337768555
UVCKURUCWKNDIH-UHFFFAOYSA-N,UVCKURUCWKNDIH,CC(C)NC(=O)c1cc2cc(Br)ccc2oc1=O,geom_drugs,True,batch6,-5.804119110107422,0.3293575346469879,1.7783905267715454,1.5110992193222046,2.5570075511932373,0.8226236701011658,1.0,0.94516521692276,0.7777777910232544,0.0,2.4197516441345215,0.0,0.0286087095737457,1.7862759828567505,0.4658254086971283,0.0471514649689197,0.8464351892471313,0.0,0.0,4.0,18.0,4.0,1.0,0.0,0.1612493842840194,-5.804119110107422
UVJUSIXMKOEUQU-UHFFFAOYSA-N,UVJUSIXMKOEUQU,Cc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)s1,geom_drugs,True,batch6,-5.477819442749023,0.2570284605026245,3.839587688446045,4.593166351318359,1.8973428010940552,0.8982365727424622,0.9572774171829224,0.8454599976539612,0.550000011920929,1.0,1.8533735275268557,0.0,0.0,4.215546131134033,0.5164527893066406,0.0,1.0,1.0,0.2956690192222595,6.0,16.0,2.0,2.0,0.1342500001192093,0.2761881351470947,-5.477819442749023
UVKXDTPTMFRVBP-UHFFFAOYSA-N,UVKXDTPTMFRVBP,CSc1ccc(C2N=C(c3ccccc3)NO2)cc1,geom_drugs,True,batch6,-5.878322124481201,0.2794742882251739,2.23758316040039,1.5468350648880005,2.6147704124450684,0.8702222108840942,1.0,0.8454599976539612,0.6842105388641357,1.0,1.929538607597351,0.0,0.0,1.668455719947815,0.7888107895851135,0.0,0.6736676692962646,1.0,0.9934730529785156,7.0,16.0,3.0,2.0,0.0,0.1200590580701828,-5.878322124481201
UVMZGHNNOZCIHY-UHFFFAOYSA-N,UVMZGHNNOZCIHY,CC(C)NC(=O)Cn1c(=O)cnc2ccccc21,geom_drugs,True,batch6,-5.213737487792969,0.3232799172401428,3.3365418910980225,4.5669779777526855,2.162428379058838,0.8125591278076172,1.0,0.8495286703109741,0.6666666865348816,0.0,2.249905586242676,0.0,0.0,4.452045440673828,0.2456413060426712,0.0,0.7140836119651794,0.0,0.0,8.0,18.0,4.0,1.0,0.0531999990344047,0.1304547190666198,-5.213737487792969
UVPLMRZBQGZRDD-UHFFFAOYSA-N,UVPLMRZBQGZRDD,COc1ccc(Cn2ccnc2)cc1[N+](=O)[O-],geom_drugs,True,batch6,-5.926424026489258,0.4014553427696228,1.8020644187927248,1.2759391069412231,2.5774271488189697,0.7305806279182434,1.0,0.94516521692276,0.7647058963775635,0.0,2.1878528594970703,0.0,0.0322999358177185,1.7391815185546875,0.1072052270174026,0.1101353541016578,1.0,0.0,0.0,5.0,18.0,3.0,1.0,0.084916666150093,0.1494918167591095,-5.926424026489258
UWBBKSKQWRLGDY-UHFFFAOYSA-N,UWBBKSKQWRLGDY,O=C1Nc2c(Br)cc(Br)cc2C1(O)N1CCOCC1,geom_drugs,True,batch6,-4.716809272766113,0.261476457118988,3.462869644165039,4.58001184463501,2.52140212059021,0.888458788394928,1.0,0.7976417541503906,0.6842105388641357,2.0,1.77732253074646,0.0,0.0,4.1224212646484375,0.2966743409633636,0.0,0.7192659378051758,1.0,0.2643589377403259,7.0,16.0,5.0,2.0,0.0299999993294477,0.3138645589351654,-4.716809272766113
UWHPAFCGWXKAPB-UHFFFAOYSA-N,UWHPAFCGWXKAPB,Cc1c(Cl)cccc1S(=O)(=O)Nc1ccnn1C,geom_drugs,True,batch6,-3.924300193786621,0.299726665019989,3.4054083824157715,3.517145872116089,1.1207267045974731,0.8332043290138245,1.0,0.598231315612793,0.6666666865348816,1.0,1.9451507329940796,0.0,0.0,4.467601299285889,0.2820834815502167,0.0,0.4482028484344482,0.0,0.0,8.0,12.0,5.0,0.0,0.066500000655651,0.1309229731559753,-3.924300193786621
UWSIRIJRXMPDBR-UHFFFAOYSA-N,UWSIRIJRXMPDBR,COc1cccc(CN2CCCCC2c2cccnc2)c1,geom_drugs,True,batch6,-5.413430213928223,0.3064655363559723,3.315904140472412,4.378169059753418,2.39821195602417,0.9997419118881226,1.0,1.0,0.5714285969734192,0.0,2.2931370735168457,0.0,0.1127248257398605,3.954119920730591,0.4566938579082489,0.1299466341733932,1.0,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1623503565788269,-5.413430213928223
UWVBXOGQGQRIMH-UHFFFAOYSA-N,UWVBXOGQGQRIMH,CC(NC(=O)NCC1CCCO1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch6,-5.8187737464904785,0.2972564995288849,2.0375640392303467,3.322205066680908,2.672100782394409,0.8427240252494812,1.0,0.8763129115104675,0.75,1.0,2.093412399291992,0.0,0.0072232163511216,1.942379593849182,0.0,0.0214526839554309,0.3478116691112518,0.0,0.0,7.0,17.0,3.0,2.0,0.0,0.2107810825109481,-5.8187737464904785
UWZUINBUPNHDNI-UHFFFAOYSA-N,UWZUINBUPNHDNI,O=C(c1ccc(Cl)s1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch6,-6.993923187255859,0.2678509056568146,3.6774606704711914,4.001248359680176,1.1942505836486816,1.1611756086349487,1.0,1.0,0.5833333134651184,0.0,2.2524712085723877,0.0,0.0392626337707042,4.406984329223633,0.0,0.1130266189575195,0.3117600977420807,0.0,0.0,7.0,32.0,1.0,0.0,0.0,0.1534119099378585,-6.993923187255859
UXHDUFIOVXVIJL-UHFFFAOYSA-O,UXHDUFIOVXVIJL,CC1CCC[NH+](CCCOc2ccc(Br)cc2Cl)C1,geom_drugs,True,batch6,-5.608018398284912,0.2680311501026153,0.8773820400238037,2.282168388366699,2.9053564071655273,1.0123010873794556,1.0,1.0,0.7368420958518982,0.0,2.3245532512664795,0.0,0.0299014467746019,4.9318060874938965,0.2287594228982925,0.1265759170055389,0.3360708057880401,0.0,0.0,4.0,24.0,2.0,2.0,0.0,0.3822374641895294,-5.608018398284912
UXHISTVMLJLECY-UHFFFAOYSA-N,UXHISTVMLJLECY,O=c1cc2c(=O)oc3cc(O)c(O)oc3c2c(O)c1O,geom_drugs,True,batch6,-3.72544002532959,0.2939119338989258,4.645968437194824,3.8977558612823486,1.6254395246505735,0.7453763484954834,0.6443305015563965,0.39475217461586,0.449999988079071,0.0,2.479647636413574,0.0,0.0173004306852817,5.2052812576293945,0.5473235249519348,0.0472767949104309,0.3593108654022217,0.0,0.0,1.0,6.0,4.0,5.0,0.6778333187103271,0.1763771325349807,-3.72544002532959
UXHPAFIXYBVZEL-UHFFFAOYSA-N,UXHPAFIXYBVZEL,O=C(COc1ccccc1O)Nc1ccccc1Cl,geom_drugs,True,batch6,-5.554610252380371,0.3040060698986053,2.2040750980377197,3.449765682220459,2.7807137966156006,0.8427240252494812,1.0,1.0,0.7368420958518982,0.0,2.2615976333618164,0.0,0.0,6.78633451461792,0.0,0.0,0.4967389702796936,0.0,0.0,3.0,18.0,3.0,1.0,0.0,0.1993170380592346,-5.554610252380371
UXPTVGFNUBMSQS-UHFFFAOYSA-N,UXPTVGFNUBMSQS,COc1ccc(NC(=O)Nc2ccccc2F)cc1,geom_drugs,True,batch6,-5.515355110168457,0.2957015931606293,3.813704490661621,4.771758556365967,2.4628517627716064,0.8181218504905701,0.9709548354148864,0.7716982960700989,0.5789473652839661,2.0,1.915732145309448,0.0,0.0077384640462696,5.239102840423584,0.1554217338562011,0.043765053153038,0.6927081346511841,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.1505114585161209,-5.515355110168457
UXRXBUNSLNSLSY-UHFFFAOYSA-N,UXRXBUNSLNSLSY,CC1CC(C)CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1,geom_drugs,True,batch6,-5.172657489776611,0.2510150372982025,3.5162787437438965,4.7587571144104,2.5414681434631348,1.0875985622406006,1.0,1.0,0.523809552192688,0.0,2.2141435146331787,0.0,0.0,5.1560540199279785,0.3575148582458496,0.0,0.7644062042236328,0.0,0.0,11.0,22.0,0.0,0.0,0.0,0.1381955444812774,-5.172657489776611
UXRZWQHCEIXAAF-UHFFFAOYSA-N,UXRZWQHCEIXAAF,CCn1ccc(C(=O)NC2=C(C#N)CCC2)n1,geom_drugs,True,batch6,-5.785946846008301,0.3544214963912964,0.7356610298156738,2.447061061859131,3.062840223312378,0.7710107564926147,1.0,1.0,0.9411764740943908,0.0,2.2645604610443115,0.0,0.0,2.9880192279815674,0.0,0.0,0.5411735773086548,0.0,0.0,4.0,19.0,5.0,1.0,0.1784999966621399,0.4060529172420501,-5.785946846008301
UXSGCKIKVUKMJC-UHFFFAOYSA-N,UXSGCKIKVUKMJC,Cc1cccc(NC(=O)CN2CCSc3ccccc32)c1,geom_drugs,True,batch6,-5.330411434173584,0.2333964109420776,3.942034721374512,4.301694869995117,1.3578587770462036,0.9794982075691224,0.9409895539283752,0.7976417541503906,0.4761904776096344,1.0,1.9674365520477295,0.0,0.0,3.9892659187316895,0.4323941171169281,0.0,0.3692513704299927,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1646464020013809,-5.330411434173584
UXVWJZFUFYRLSM-UHFFFAOYSA-N,UXVWJZFUFYRLSM,CCOC1OC(=O)C(Cl)=C1Nc1cc(C)ccc1C,geom_drugs,True,batch6,-5.607077598571777,0.2958924472332001,1.3245935440063477,2.708061933517456,2.857245683670044,0.8936774134635925,1.0,1.0,0.8947368264198303,0.0,2.2280168533325195,0.0,0.0366018414497375,4.178475379943848,0.4100203216075897,0.0464999862015247,0.6964300870895386,0.0,0.0,3.0,23.0,4.0,3.0,0.0,0.2300793677568435,-5.607077598571777
UXYAEDBZLKLWTM-UHFFFAOYSA-N,UXYAEDBZLKLWTM,Cc1ccc(CC(=O)NCc2ccc(Cl)cc2)cc1,geom_drugs,True,batch6,-5.742430686950684,0.2652177214622497,1.6274399757385254,3.173309087753296,2.5272469520568848,0.9052616357803344,1.0,1.0,0.7368420958518982,1.0,1.82451331615448,0.0,0.0,2.805009126663208,0.0,0.0,0.5142192244529724,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.150941789150238,-5.742430686950684
UYAJPYFQBAOQTC-UHFFFAOYSA-O,UYAJPYFQBAOQTC,COc1ccc(CCc2[nH+]c(C)ccc2O)cc1,geom_drugs,True,batch6,-5.336316108703613,0.2899300456047058,2.640422105789185,3.395495653152466,1.7698355913162231,0.8498924970626831,1.0,0.9970521926879884,0.6666666865348816,1.0,1.6972101926803589,0.0,0.0,3.2977943420410156,0.8062031269073486,0.0,1.0,1.0,0.6783738732337952,5.0,20.0,2.0,2.0,0.0,0.1085443869233131,-5.336316108703613
UYHUDHREVYGIJR-UHFFFAOYSA-N,UYHUDHREVYGIJR,O=C(NCc1ccco1)C1(c2ccccc2)CCCC1,geom_drugs,True,batch6,-5.753256320953369,0.2678423523902893,0.3956821262836456,1.364830732345581,3.0949394702911377,0.9297778010368348,1.0,1.0,0.949999988079071,0.0,2.3266940116882324,0.0,0.0,0.9952497482299804,0.8548353314399719,0.0,1.0,0.0,0.0,15.0,29.0,3.0,2.0,0.0,0.393468827009201,-5.753256320953369
UYLXAOWKYOSUMQ-UHFFFAOYSA-N,UYLXAOWKYOSUMQ,Cc1[nH]c2ccc(C(=O)N3CCN(C)CC3)cc2c1C,geom_drugs,True,batch6,-6.646877765655518,0.3172556757926941,1.090533971786499,1.7379662990570068,3.360164165496826,0.9446882009506226,1.0,1.0,0.800000011920929,0.0,2.2517735958099365,0.0,0.11774792522192,3.98625922203064,0.5202682018280029,0.1374275684356689,1.0,0.0,0.0,7.0,23.0,4.0,3.0,0.0,0.1053633317351341,-6.646877765655518
UZQXYZOUQPUZEC-UHFFFAOYSA-N,UZQXYZOUQPUZEC,COc1ccccc1CC(=O)Nc1cccc2c1CCCC2,geom_drugs,True,batch6,-5.920666217803955,0.2542314827442169,1.874913454055786,3.0998079776763916,2.8039891719818115,1.0165448188781738,1.0,1.0,0.7727272510528564,0.0,2.298917293548584,0.0,0.0,2.2895991802215576,0.90430349111557,0.0,1.0,0.0,0.0,5.0,27.0,3.0,2.0,0.0,0.2194752395153045,-5.920666217803955
UZYZRNHVEUCCTM-UHFFFAOYSA-N,UZYZRNHVEUCCTM,Cc1ccccc1CN1C(=O)Nc2ccccc2C(=O)N1C(C)(C)C,geom_drugs,True,batch6,-5.8820672035217285,0.2564867734909057,3.760819911956787,4.866868019104004,2.218773126602173,1.148501753807068,1.0,0.9232904314994812,0.5199999809265137,0.0,2.2760486602783203,0.0,0.0138600543141365,4.530158042907715,0.2307979464530944,0.0431416220963001,0.6664428114891052,0.0,0.0,7.0,19.0,4.0,0.0,0.0,0.5992911458015442,-5.8820672035217285
UZZQSMWNJQJJKG-NWLDUTIYSA-N,UZZQSMWNJQJJKG,CC(=C/c1ccccc1)/C=N/NC(=O)c1cccs1,geom_drugs,True,batch6,-5.579984188079834,0.2743928730487823,4.580785274505615,3.866156101226806,0.6508111357688904,0.8814623951911926,1.0,0.94516521692276,0.5789473652839661,1.0,2.053205728530884,0.0,0.0,6.4837517738342285,0.512945294380188,0.0,0.3002282381057739,0.0,0.0,5.0,18.0,1.0,0.0,0.0,0.1824773401021957,-5.579984188079834
VACCZKJORKAJGP-UHFFFAOYSA-N,VACCZKJORKAJGP,O=C(NNc1cccc(Cl)n1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-6.387921333312988,0.2845343649387359,1.1840341091156006,1.443136215209961,2.9951393604278564,0.8599856495857239,1.0,0.9289505481719972,0.7894737124443054,1.0,1.8380985260009768,0.0,0.0,2.2041189670562744,0.0,0.0,0.8251320719718933,1.0,0.3536565601825714,7.0,15.0,4.0,0.0,0.0,0.1473428159952163,-6.387921333312988
VACRHQUGCBULMJ-UHFFFAOYSA-N,VACRHQUGCBULMJ,Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,-5.689688682556152,0.2795967757701874,3.299147844314575,4.030224323272705,1.981433629989624,0.8699641823768616,1.0,0.7935730814933777,0.6499999761581421,1.0,2.0353243350982666,0.0,0.0,4.289122581481934,0.2570917904376983,0.0,0.8786258101463318,0.0,0.0,6.0,14.0,4.0,3.0,0.0,0.1444458663463592,-5.689688682556152
VAMSFMFPYABFIQ-UHFFFAOYSA-N,VAMSFMFPYABFIQ,CC1CCN(C2CC(=O)N(c3ccccc3)C2=O)CC1,geom_drugs,True,batch6,-7.634815216064453,0.3187516927719116,1.499394416809082,2.7024736404418945,2.776444911956787,0.9286881685256958,1.0,1.0,0.800000011920929,0.0,2.1651196479797363,0.0,0.1124946326017379,3.938863039016723,0.474996954202652,0.1289449036121368,0.8881220817565918,0.0,0.0,6.0,23.0,4.0,1.0,0.0,0.138153538107872,-7.634815216064453
VAYFGJGHZIODQG-UHFFFAOYSA-N,VAYFGJGHZIODQG,COc1ccccc1C(=O)Nc1ccc2c3c(cccc13)CC2,geom_drugs,True,batch6,-5.480700969696045,0.2462899684906005,3.931910276412964,4.491436004638672,1.4017956256866455,0.994551956653595,1.0,0.8714034557342529,0.52173912525177,1.0,2.0427396297454834,0.0,0.0,3.6895809173583984,0.3177609145641327,0.0,0.7373964190483093,0.0,0.0,7.0,17.0,3.0,2.0,0.0,0.1933203190565109,-5.480700969696045
VBAVWASTSFNHBO-UHFFFAOYSA-N,VBAVWASTSFNHBO,ClC1=CCC2CN(CCN3CCCCC3)CC2C1,geom_drugs,True,batch6,-5.154845237731934,0.3068559467792511,2.4618513584136963,3.5536017417907715,2.6989450454711914,0.9496774077415466,1.0,1.0,0.7222222089767456,0.0,2.339858055114746,0.0,0.0969870090484619,3.549086332321167,0.4331641793251037,0.0999872162938118,0.4913470447063446,0.0,0.0,4.0,26.0,2.0,1.0,0.0,0.0860764607787132,-5.154845237731934
VBICWKWQLCQIDI-UHFFFAOYSA-N,VBICWKWQLCQIDI,CN(C)C(=S)Nn1c(-c2ccccc2)nc2ccccc2c1=O,geom_drugs,True,batch6,-5.506842613220215,0.2534833252429962,3.3076512813568115,4.349337100982666,2.0885024070739746,1.026924729347229,1.0,0.8413913249969482,0.6086956262588501,0.0,2.1565327644348145,0.0,0.0,3.727633237838745,0.2426718771457672,0.0,0.8184854984283447,0.0,0.0,4.0,14.0,4.0,0.0,0.0,0.1797904670238495,-5.506842613220215
VBLSNDVDWJRGRI-UHFFFAOYSA-N,VBLSNDVDWJRGRI,COc1ccc(N=Cc2cccc(C)c2O)cc1Cl,geom_drugs,True,batch6,-5.9712815284729,0.278785228729248,0.2786424160003662,1.7386431694030762,3.2682602405548096,0.8716846108436584,1.0,1.0,0.8421052694320679,1.0,1.7627803087234497,0.0,0.0,3.5826711654663086,0.574948787689209,0.0,0.5107219219207764,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.1574706137180328,-5.9712815284729
VCMCHYDUKRRPDD-LTCRFSFDSA-N,VCMCHYDUKRRPDD,CC(C)(C)C(=O)/C=C(N)/C=C/c1ccccc1,geom_drugs,True,batch6,-5.7483696937561035,0.2739057540893554,3.3880457878112793,4.3087382316589355,3.0393471717834473,0.8485447764396667,0.9328991174697876,0.8454599976539612,0.5882353186607361,1.0,2.051727533340454,0.0,0.0,7.430659294128418,0.0344803743064403,0.0,0.5913758277893066,0.0,0.0,1.0,16.0,1.0,1.0,0.0,0.1423642635345459,-5.7483696937561035
VCWNWYJXKJWYQP-UHFFFAOYSA-N,VCWNWYJXKJWYQP,CC(NC(=O)CN1CCOCC1)c1ccccc1,geom_drugs,True,batch6,-5.678560256958008,0.2874322831630707,1.405917763710022,2.855649471282959,2.9674386978149414,0.8746092915534973,1.0,1.0,0.7777777910232544,0.0,2.312727928161621,0.0,0.0,3.0951497554779053,0.5231987833976746,0.0,0.4879954159259796,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.2854818403720855,-5.678560256958008
VDGPKTALIIGSFN-UHFFFAOYSA-N,VDGPKTALIIGSFN,CC(=O)N=c1sccn1CC(O)c1ccccc1,geom_drugs,True,batch6,-5.471431732177734,0.3003319501876831,3.1470980644226074,4.082053184509277,1.9317471981048584,0.8322293758392334,1.0,0.7976417541503906,0.6111111044883728,1.0,1.9379748106002808,0.0,0.0,6.243736743927002,0.3567776381969452,0.0,0.5456563830375671,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.2710537016391754,-5.471431732177734
VDPVVRLNXGGYDE-UHFFFAOYSA-N,VDPVVRLNXGGYDE,O=C(CN1CCOc2ccccc21)NCc1ccccc1,geom_drugs,True,batch6,-5.6876726150512695,0.2637625932693481,2.7162914276123047,3.6424002647399902,2.079290866851806,0.9470394253730774,1.0,0.9970521926879884,0.6190476417541504,0.0,2.1856725215911865,0.0,0.0,3.735483169555664,0.0,0.0,0.4596019387245178,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.1276470720767974,-5.6876726150512695
VDPZPLFQKQHTNP-UHFFFAOYSA-N,VDPZPLFQKQHTNP,O=C(CSC1=NCCS1)Nc1ccc2ccccc2c1,geom_drugs,True,batch6,-5.257969379425049,0.2699515223503113,3.2351016998291016,3.9332871437072754,2.047412872314453,0.9220645427703856,1.0,0.6979365348815918,0.6000000238418579,0.0,2.412990093231201,0.0,0.0,3.6313886642456055,0.3377887606620788,0.0,1.0,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.1667402237653732,-5.257969379425049
VENYKSBIRHNTHQ-UHFFFAOYSA-N,VENYKSBIRHNTHQ,CC(C)(C)C(=O)Nc1nnc(-c2cccs2)s1,geom_drugs,True,batch6,-5.068935871124268,0.3117005825042724,0.6620202660560608,1.824618577957153,3.0930137634277344,0.8148530721664429,1.0,0.6679243445396423,0.8235294222831726,1.0,2.0484039783477783,0.0,0.0,2.500392436981201,0.6204995512962341,0.0,0.5320203900337219,0.0,0.0,5.0,11.0,4.0,1.0,0.0,0.163206085562706,-5.068935871124268
VERQGAHAHUJWJK-CMDGGOBGSA-N,VERQGAHAHUJWJK,O=C(/C=C/c1ccccc1)NCc1cccnc1,geom_drugs,True,batch6,-5.358943939208984,0.3215632140636444,1.8222026824951172,3.0462417602539062,2.456900835037231,0.8150537610054016,1.0,0.94516521692276,0.7222222089767456,0.0,2.3233439922332764,0.0,0.0,2.6665194034576416,0.0,0.0,0.5632609724998474,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.1441383808851242,-5.358943939208984
VEXFIHOUSZHFJY-UHFFFAOYSA-N,VEXFIHOUSZHFJY,Cc1ccccc1NC(=O)C12CC3CCC1(C)C3(C)CO2,geom_drugs,True,batch6,-6.631482124328613,0.2466727644205093,2.1832797527313232,3.609516143798828,2.5808186531066895,0.9911684393882751,1.0,1.0,0.761904776096344,1.0,1.9993993043899536,0.0,0.0,3.708590269088745,0.3060998320579529,0.0,0.538888156414032,0.0,0.0,14.0,29.0,3.0,1.0,0.0,0.1417169570922851,-6.631482124328613
VFAWGTAVLCQOIK-UHFFFAOYSA-N,VFAWGTAVLCQOIK,Cc1cccc(C)c1NC(=S)NN1CCN(C)CC1,geom_drugs,True,batch6,-4.822739601135254,0.3104315400123596,3.1338939666748047,3.2433605194091797,1.3988087177276611,0.962035834789276,1.0,0.8017104268074036,0.6315789222717285,1.0,1.8470585346221924,0.0,0.1323675513267517,2.7075002193450928,0.5195254683494568,0.1406425386667251,0.2541505396366119,0.0,0.0,8.0,18.0,4.0,2.0,0.0,0.1101286932826042,-4.822739601135254
VFGWZZDRYVQPRO-IUXPMGMMSA-N,VFGWZZDRYVQPRO,O=C(N/N=C\c1cccnc1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-4.633906841278076,0.254238873720169,4.449554920196533,3.119230270385742,-0.301923930644989,0.8460788726806641,0.808661699295044,0.598231315612793,0.4736842215061188,0.0,2.501936435699463,0.0,0.0,4.985439777374268,0.5028527975082397,0.0,0.6064161658287048,0.0,0.0,7.0,12.0,3.0,0.0,0.0,0.1385022699832916,-4.633906841278076
VFSAEAGKVBCUNE-UHFFFAOYSA-O,VFSAEAGKVBCUNE,O=C(c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch6,-6.2429633140563965,0.3146748542785644,2.305288076400757,3.694648265838623,2.5745654106140137,0.9842007160186768,1.0,1.0,0.7142857313156128,0.0,2.196650743484497,0.0,0.127002015709877,3.892934799194336,0.524317741394043,0.1432000696659088,1.0,0.0,0.0,4.0,27.0,3.0,2.0,0.0,0.1545497328042984,-6.2429633140563965
VGBUONASMZMEIK-UHFFFAOYSA-O,VGBUONASMZMEIK,C[NH+](C)CC#CCC(O)(c1ccccc1)C1CCCC1,geom_drugs,True,batch6,-5.464199542999268,0.2807699739933014,1.3948744535446167,0.9962475895881652,2.275113344192505,1.029849410057068,1.0,1.0,0.800000011920929,0.0,2.1126253604888916,0.0,0.0610562153160572,5.081852436065674,0.8169924020767212,0.1479889154434204,1.0,1.0,0.7348459959030151,18.0,32.0,1.0,2.0,0.0,0.2835296988487243,-5.464199542999268
VGIYTWUCLMICKF-UHFFFAOYSA-N,VGIYTWUCLMICKF,COc1cnc(-c2ccccn2)nc1NC(C)C,geom_drugs,True,batch6,-5.7554402351379395,0.3048723340034485,2.482311487197876,3.6913273334503174,2.6162099838256836,0.8250896334648132,1.0,0.7935730814933777,0.7777777910232544,1.0,1.8465529680252075,0.0,0.0,3.0799002647399902,0.0,0.0,0.3197440803050995,0.0,0.0,3.0,13.0,5.0,1.0,0.0,0.1329078078269958,-5.7554402351379395
VGJUVRAFRKWCDN-UHFFFAOYSA-N,VGJUVRAFRKWCDN,Fc1ccc(C2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1,geom_drugs,True,batch6,-5.058269500732422,0.2108367681503296,4.460798740386963,5.554659843444824,2.0884861946105957,1.1573619842529297,0.8825435638427734,0.6719930768013,0.3846153914928436,1.0,1.9193902015686035,0.0,0.0,6.280069351196289,0.0633234679698944,0.0,0.3554535508155823,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.2761476933956146,-5.058269500732422
VGOYCZNQJDRAKA-UHFFFAOYSA-N,VGOYCZNQJDRAKA,O=C(CN1CCc2ccccc2C1)Nc1ccccc1Cl,geom_drugs,True,batch6,-5.917115211486816,0.2598455548286438,2.301400899887085,3.5018579959869385,2.929746627807617,0.9681146740913392,1.0,1.0,0.7142857313156128,0.0,2.3638739585876465,0.0,0.0,3.0259857177734375,0.5565565228462219,0.0,0.5832207202911377,0.0,0.0,5.0,21.0,3.0,1.0,0.0,0.0867556110024452,-5.917115211486816
VGOZAHOSLQXXCL-UHFFFAOYSA-N,VGOZAHOSLQXXCL,CCCCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O,geom_drugs,True,batch6,-3.931044101715088,0.2772400975227356,3.630226373672486,4.281054973602295,1.5484894514083862,1.030853033065796,1.0,0.8973469734191895,0.6000000238418579,0.0,2.1501524448394775,0.0,0.0533512532711029,4.876959323883057,0.3118812143802643,0.1077641993761062,0.6720163822174072,0.0,0.0,9.0,17.0,3.0,2.0,0.0,0.1506853103637695,-3.931044101715088
VGPOSDJHPBLWOL-UHFFFAOYSA-N,VGPOSDJHPBLWOL,CCC(=O)NC(=S)Nc1cccc(C(C)=O)c1,geom_drugs,True,batch6,-5.360427379608154,0.318550556898117,2.193061351776123,3.5508012771606445,3.0144119262695312,0.8050752878189087,1.0,0.8454599976539612,0.7058823704719543,1.0,1.7831497192382812,0.0,0.0,7.136720657348633,0.0372523292899131,0.0,0.6227750182151794,0.0,0.0,7.0,16.0,2.0,0.0,0.0,0.1834343075752258,-5.360427379608154
VGSICGDXYTZNMG-UHFFFAOYSA-N,VGSICGDXYTZNMG,COc1ccc(OC)c2c(N3CCN(C)CC3)cc(C(F)(F)F)nc12,geom_drugs,True,batch6,-3.5354018211364746,0.2484167069196701,6.047879219055176,4.825484752655029,0.1867727786302566,1.0948243141174316,0.8768834471702576,0.7279486656188965,0.3199999928474426,0.0,2.3246989250183105,0.0,0.0629532039165496,3.2949655055999756,0.8706384301185608,0.0630953013896942,1.0,0.0,0.0,5.0,16.0,2.0,2.0,0.0,0.1650820821523666,-3.5354018211364746
VGUZGFGEFYFGFT-UHFFFAOYSA-N,VGUZGFGEFYFGFT,CC(C)N(Cc1ccccc1)C(=S)NC1CCCCC1,geom_drugs,True,batch6,-5.380218505859375,0.2521277368068695,2.0757620334625244,3.6704609394073486,2.4736011028289795,1.0521577596664429,1.0,1.0,0.75,0.0,2.1600852012634277,0.0,0.0,3.936658143997192,0.2950548827648163,0.0,0.6686750650405884,0.0,0.0,12.0,26.0,2.0,2.0,0.0,0.1853919327259063,-5.380218505859375
VHHKZDKTYNLHDR-UHFFFAOYSA-N,VHHKZDKTYNLHDR,CC(=O)Nc1ccc(C(C#N)c2ccccc2)cc1,geom_drugs,True,batch6,-4.8260040283203125,0.2753479480743408,3.720156669616699,4.881923198699951,2.136411190032959,0.856057345867157,0.9150460958480836,0.7716982960700989,0.5263158082962036,0.0,2.605401515960694,0.0,0.0,2.160120725631714,0.1011131852865219,0.0,0.6762523055076599,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1416853368282318,-4.8260040283203125
VHINPRZMCMMAMA-UHFFFAOYSA-N,VHINPRZMCMMAMA,O=C(O)c1ccc(NCc2ccncc2)cc1,geom_drugs,True,batch6,-5.032189846038818,0.3791544437408447,1.108730435371399,2.6219842433929443,2.741925001144409,0.7465519905090332,1.0,1.0,0.8823529481887817,1.0,2.0312957763671875,0.0,0.033467449247837,5.7818756103515625,0.4951597154140472,0.177167147397995,0.4985686540603637,0.0,0.0,2.0,20.0,3.0,3.0,0.0277500003576278,0.1006110087037086,-5.032189846038818
VHLGTTQJSLOIFI-JXAWBTAJSA-N,VHLGTTQJSLOIFI,N#Cc1cccc2c1-c1ccccc1/C2=N/NC(N)=O,geom_drugs,True,batch6,-3.5567100048065186,0.2444123327732086,5.3983283042907715,5.321648120880127,0.460123598575592,0.8235125541687012,0.6392165422439575,0.3209904432296753,0.4000000059604645,0.0,2.335564136505127,0.0,0.0415731444954872,2.808206558227539,0.704038679599762,0.0431995391845703,1.0,0.0,0.0,0.0,5.0,4.0,1.0,0.4169333279132843,0.1093087121844291,-3.5567100048065186
VHMISRJHKJBBGI-UHFFFAOYSA-N,VHMISRJHKJBBGI,CC1CN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC(C)O1,geom_drugs,True,batch6,-5.767960071563721,0.2588384747505188,3.720781087875366,4.705966472625732,1.9744068384170532,0.9260501861572266,1.0,0.8811323046684265,0.6000000238418579,1.0,1.903032898902893,0.0,0.0,4.914557933807373,0.3895673751831054,0.0,0.7328363060951233,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1821870505809784,-5.767960071563721
VHSIPAVHYIGNPZ-UHFFFAOYSA-N,VHSIPAVHYIGNPZ,NP(=O)(OCC(F)(F)F)Oc1ccc(Cl)cc1,geom_drugs,True,batch6,-5.849607467651367,0.3408351838588714,2.8665108680725098,3.989166736602783,2.726745367050171,0.7419068217277527,0.9173225164413452,0.5248899459838867,0.7058823704719543,2.0,1.748834490776062,0.0,0.0081329802051186,2.487600088119507,0.0,0.0184664018452167,0.4105050563812256,0.0,0.0,2.0,10.0,4.0,0.0,0.0258333329111337,0.3525379300117492,-5.849607467651367
VHUHDNBYBJVATB-UHFFFAOYSA-N,VHUHDNBYBJVATB,CC(=O)CC(=O)Nc1ccccc1NC(C)=O,geom_drugs,True,batch6,-5.524674892425537,0.332955539226532,3.3075125217437744,4.350919246673584,2.521071434020996,0.768143355846405,0.94501131772995,0.7457547783851624,0.6470588445663452,1.0,1.8887029886245728,0.0,0.0,2.4830868244171143,0.0,0.0,0.4861860871315002,0.0,0.0,4.0,14.0,3.0,1.0,0.1527000069618225,0.1564128398895263,-5.524674892425537
VIIOHTZMFZJVDT-UHFFFAOYSA-N,VIIOHTZMFZJVDT,CCCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch6,-5.236472129821777,0.2400057017803192,2.7164549827575684,4.0497517585754395,2.4399805068969727,1.2862509489059448,1.0,1.0,0.6153846383094788,1.0,1.9573522806167605,0.0,0.0,4.747745990753174,0.0,0.0,0.4759824573993683,0.0,0.0,11.0,32.0,2.0,2.0,0.0,0.3365853428840637,-5.236472129821777
VIJKLUAQRCVXTR-UHFFFAOYSA-N,VIJKLUAQRCVXTR,O=C(CC1CC2CCC1C2)NCc1cccs1,geom_drugs,True,batch6,-5.972140789031982,0.3021388053894043,1.2699953317642212,2.71561336517334,2.999063014984131,0.8459641337394714,1.0,1.0,0.9411764740943908,0.0,2.296067953109741,0.0,0.0,2.1808791160583496,0.2464422285556793,0.0,0.640874981880188,0.0,0.0,4.0,24.0,2.0,1.0,0.0,0.187370553612709,-5.972140789031982
VILBLPAJXDFBIR-UHFFFAOYSA-N,VILBLPAJXDFBIR,CCN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,geom_drugs,True,batch6,-5.843364238739014,0.3260754644870758,0.4750945270061493,2.0607686042785645,3.413752794265747,0.9128028750419616,1.0,1.0,0.8333333134651184,0.0,2.1616833209991455,0.0,0.1185310930013656,3.833613157272339,0.4640571773052215,0.1310451328754425,0.3210607469081878,0.0,0.0,8.0,21.0,3.0,3.0,0.0,0.153853639960289,-5.843364238739014
VILHGDWPFZTXOP-UHFFFAOYSA-N,VILHGDWPFZTXOP,Cc1ccccc1NP(C)(=O)Nc1ccccc1C,geom_drugs,True,batch6,-5.416050910949707,0.2581595182418823,2.247443675994873,3.3024003505706787,2.891488790512085,0.928573489189148,1.0,1.0,0.7368420958518982,1.0,2.0279293060302734,0.0,0.0,3.773438453674317,0.2516730427742004,0.0,0.8934726715087891,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.1704551428556442,-5.416050910949707
VIOXEJGYJLWFDX-UHFFFAOYSA-N,VIOXEJGYJLWFDX,COc1ccc(NC(=O)Cc2ccccc2)cn1,geom_drugs,True,batch6,-4.820162296295166,0.3016958236694336,3.6803207397460938,4.306514739990234,1.9820910692214968,0.8051326274871826,0.9327452182769777,0.6719930768013,0.6111111044883728,1.0,1.851807713508606,0.0,0.0,5.306107044219971,0.1893562078475952,0.0,0.7337035536766052,0.0,0.0,5.0,13.0,4.0,2.0,0.0,0.1159443035721778,-4.820162296295166
VIQFYLGRINQHQB-YHYXMXQVSA-N,VIQFYLGRINQHQB,COc1ccc(C(=O)/C=C(\N)C(F)(F)F)c(O)c1,geom_drugs,True,batch6,-4.696345329284668,0.3160561323165893,3.653468608856201,3.604593515396118,0.9425188302993774,0.7438279390335083,0.7898178100585938,0.6205264925956726,0.6111111044883728,1.0,1.903397560119629,0.0,0.0051266979426145,1.6439145803451538,0.4358976185321808,0.0093915686011314,0.4911474883556366,0.0,0.0,3.0,10.0,2.0,1.0,0.1045833304524421,0.3212971091270447,-4.696345329284668
VJEXBVRKTISHJF-UHFFFAOYSA-O,VJEXBVRKTISHJF,CC(C)N1CC[NH+](CC2COc3ccccc3O2)CC1,geom_drugs,True,batch6,-6.4814887046813965,0.2612765729427337,1.6871925592422483,3.046813488006592,2.3580241203308105,0.9855483770370485,1.0,1.0,0.8500000238418579,0.0,2.309821128845215,0.0,0.0087202154099941,6.02086067199707,0.2903548777103424,0.1274985074996948,0.3886007368564605,0.0,0.0,8.0,28.0,4.0,3.0,0.0,0.1087675988674163,-6.4814887046813965
VJGUBCUGFXDMEX-UHFFFAOYSA-N,VJGUBCUGFXDMEX,CN(C)CCCNc1c2ccccc2nc2ccccc12,geom_drugs,True,batch6,-4.821822643280029,0.2520861029624939,4.524901866912842,5.062766075134277,1.681594729423523,0.9865520000457764,0.9547138810157776,0.7798356413841248,0.380952388048172,1.0,2.0257222652435303,0.0,0.0359570793807506,4.884338855743408,0.2923879325389862,0.1461630314588546,0.905715823173523,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1247913762927055,-4.821822643280029
VJLBYLLJMJWOFC-UHFFFAOYSA-N,VJLBYLLJMJWOFC,O=c1[nH]c(NCc2ccccc2)nc2c1CCC2,geom_drugs,True,batch6,-6.664430618286133,0.32243213057518,1.6010699272155762,3.132479429244995,2.5052011013031006,0.7997132539749146,1.0,1.0,0.8333333134651184,1.0,1.882435202598572,0.0,0.0,2.3244004249572754,0.0,0.0,0.6972401738166809,0.0,0.0,7.0,20.0,4.0,1.0,0.0,0.1588402986526489,-6.664430618286133
VJOIDVWVFIQDTH-UHFFFAOYSA-O,VJOIDVWVFIQDTH,CCOc1c(Cl)cc(C[NH2+]CC(C)C)cc1Cl,geom_drugs,True,batch6,-5.883212089538574,0.3238771259784698,2.6061882972717285,3.060039520263672,1.5944700241088867,0.9141218662261964,1.0,1.0,0.7647058963775635,1.0,2.049508571624756,0.0,0.1367881298065185,3.5200307369232178,0.7006855607032776,0.1403357982635498,1.0,0.0,0.0,8.0,20.0,2.0,2.0,0.0,0.1550860702991485,-5.883212089538574
VKAJOVUJHWBMKD-UHFFFAOYSA-N,VKAJOVUJHWBMKD,O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)C1CC1,geom_drugs,True,batch6,-6.028590679168701,0.2923292219638824,0.6012511849403381,2.1435656547546387,3.238877296447754,0.86434406042099,1.0,0.7554835677146912,0.7777777910232544,0.0,2.185368299484253,0.0,0.0,4.765527725219727,0.2680635452270508,0.0,0.3704094886779785,0.0,0.0,2.0,12.0,4.0,1.0,0.0,0.5270637273788452,-6.028590679168701
VKGUTUTZJZBUFW-UHFFFAOYSA-N,VKGUTUTZJZBUFW,COC(=O)Nc1ccccc1C(=O)N1CCCCC1,geom_drugs,True,batch6,-5.2024617195129395,0.2834812700748443,3.346667528152466,2.341764211654663,1.1381901502609253,0.8740931749343872,1.0,0.949233889579773,0.5789473652839661,1.0,1.98747456073761,0.0,0.0129170529544353,5.461437225341797,0.7077109217643738,0.0463895015418529,0.2092210352420807,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.174633115530014,-5.2024617195129395
VKHWUJNEOFXHIE-UHFFFAOYSA-N,VKHWUJNEOFXHIE,C#CC(CC)(CC)NC(=O)c1c(C)noc1C,geom_drugs,True,batch6,-4.761549472808838,0.308316558599472,3.341024875640869,4.717404842376709,2.315256357192993,0.8354982137680054,1.0,0.9751774072647096,0.6470588445663452,0.0,2.190140724182129,0.0,0.0,4.55495548248291,0.2525228857994079,0.0,0.5451520681381226,0.0,0.0,8.0,21.0,2.0,0.0,0.0,0.4864117503166199,-4.761549472808838
VKIZTLLBEBMLGG-UHFFFAOYSA-N,VKIZTLLBEBMLGG,CC1CCCCC1NC(=S)NC(=O)c1cccs1,geom_drugs,True,batch6,-5.132660388946533,0.2754935324192047,4.076666355133057,4.14664888381958,1.4800399541854858,0.90445876121521,1.0,0.927359104156494,0.6111111044883728,0.0,2.114332914352417,0.0,0.0,5.9287190437316895,0.4551399052143097,0.0,0.512523353099823,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1210710182785987,-5.132660388946533
VKMWSCRLAWWBDN-AXOLYNHLSA-N,VKMWSCRLAWWBDN,CC12CCC(C(=O)NC3CCCCC3)([C@H](Br)C1=O)C2(C)C,geom_drugs,True,batch6,-4.760265350341797,0.2412202954292297,4.039806842803955,4.782985687255859,1.820024490356445,1.0790250301361084,1.0,0.949233889579773,0.523809552192688,1.0,1.9784151315689087,0.0,0.0,4.386344909667969,0.2447697520256042,0.0,0.3744009435176849,0.0,0.0,3.0,20.0,2.0,0.0,0.0,0.1423572301864624,-4.760265350341797
VKMWZBNTODKBFH-UHFFFAOYSA-N,VKMWZBNTODKBFH,CCNC(=S)N1CCC(c2nc3ccccc3s2)CC1,geom_drugs,True,batch6,-6.4290571212768555,0.2578847110271454,1.60662579536438,3.061255931854248,3.062056541442871,0.9814480543136596,1.0,1.0,0.75,0.0,2.1580426692962646,0.0,0.0,6.411829471588135,0.1037968844175338,0.0,0.163962110877037,0.0,0.0,1.0,22.0,2.0,0.0,0.0,0.1606736779212951,-6.4290571212768555
VKOPSUULTURNDZ-UHFFFAOYSA-O,VKOPSUULTURNDZ,CCOc1cc(/C=C/c2cccc[n+]2C)ccc1O,geom_drugs,True,batch6,-5.952156066894531,0.281372457742691,2.377948760986328,2.034100294113159,2.097470998764038,0.8887168169021606,1.0,1.0,0.6315789222717285,0.0,2.42293381690979,0.0,0.0,6.985077857971191,0.5152469873428345,0.0,0.4640565812587738,0.0,0.0,3.0,21.0,1.0,0.0,0.0,0.1596201062202453,-5.952156066894531
VKZPWZXMHGZWDZ-UHFFFAOYSA-N,VKZPWZXMHGZWDZ,O=S(=O)(c1ccc(Cl)cc1)N1CCC(n2cccc2)CC1,geom_drugs,True,batch6,-6.380991458892822,0.2567833065986633,0.3011366724967956,1.7568719387054443,3.36258316040039,0.9902222156524658,1.0,1.0,0.8095238208770752,0.0,2.3482561111450195,0.0,0.0,0.954596757888794,0.8456521034240723,0.0,1.0,0.0,0.0,6.0,25.0,4.0,1.0,0.0,0.2121389210224151,-6.380991458892822
VLAVAJDCIDKMDX-UHFFFAOYSA-N,VLAVAJDCIDKMDX,Cc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch6,-5.38827657699585,0.2821801900863647,3.4169328212738037,4.251695156097412,1.6163274049758911,0.8883441090583801,1.0,0.94516521692276,0.6190476417541504,0.0,2.111682653427124,0.0,0.0014609347563236,6.192788124084473,0.2264188081026077,0.0274240169674158,0.1467641144990921,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.2036844342947006,-5.38827657699585
VLBMGRVJPFHCMB-UHFFFAOYSA-N,VLBMGRVJPFHCMB,O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc2c1OCC2,geom_drugs,True,batch6,-4.728335857391357,0.2590824961662292,4.093926906585693,4.170294284820557,1.2846148014068604,0.9662222266197203,0.9892282485961914,0.845880389213562,0.5652173757553101,0.0,2.275453567504883,0.0,0.0036024264991283,1.2269905805587769,0.7594357132911682,0.0095333792269229,1.0,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.1365214437246322,-4.728335857391357
VLDWDWRZHBBJLU-UHFFFAOYSA-N,VLDWDWRZHBBJLU,CC(Oc1ccc(Cl)cc1Cl)c1ccnc(N)n1,geom_drugs,True,batch6,-6.375751972198486,0.3014087975025177,1.1693059206008911,1.1309716701507568,2.9139575958251953,0.8305089473724365,1.0,1.0,0.8333333134651184,1.0,1.936226487159729,0.0,0.0,3.796926021575928,0.8328811526298523,0.0,0.4395713210105896,0.0,0.0,4.0,21.0,2.0,2.0,0.0085833333432674,0.1772551983594894,-6.375751972198486
VLEAEADRPYCRJH-UHFFFAOYSA-N,VLEAEADRPYCRJH,CSc1ccccc1NC(=O)CSCc1ccccc1Br,geom_drugs,True,batch6,-5.3683319091796875,0.2520900368690491,1.4849212169647217,2.6627259254455566,2.803586721420288,1.0530465841293335,1.0,1.0,0.7142857313156128,0.0,2.2048754692077637,0.0,0.0,2.17261004447937,0.1430631577968597,0.0,0.7398105263710022,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1641322523355484,-5.3683319091796875
VLECBPCVENZTPF-UHFFFAOYSA-N,VLECBPCVENZTPF,CSC1=C(C#N)C2(CCCC2)C(C#N)=C(N)N1,geom_drugs,True,batch6,-4.877918243408203,0.2334349453449249,4.70391845703125,3.7570314407348633,1.1386195421218872,0.8042150735855103,0.6570695638656616,0.4206956624984741,0.4705882370471954,1.0,1.844614028930664,0.0,0.0,4.167850494384766,0.530031681060791,0.0,0.5190619230270386,0.0,0.0,4.0,7.0,3.0,2.0,0.320374995470047,0.1484190672636032,-4.877918243408203
VLLXMLIOFJJRER-UHFFFAOYSA-N,VLLXMLIOFJJRER,O=C(NCc1ccccc1)C1(c2cccc(F)c2)CCCC1,geom_drugs,True,batch6,-5.213353157043457,0.2186034023761749,4.63339900970459,5.738044261932373,2.9605700969696045,1.0123584270477295,0.8961308598518372,0.8961308598518372,0.4545454680919647,1.0,1.9502023458480835,0.0,0.0,6.057338237762451,0.0889879912137985,0.0,0.3749862909317016,0.0,0.0,4.0,17.0,0.0,0.0,0.0,0.1474066078662872,-5.213353157043457
VLSUCNDQOCTPEP-UHFFFAOYSA-N,VLSUCNDQOCTPEP,COc1ccc(NC(=S)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch6,-4.872765064239502,0.2616687417030334,3.4744937419891357,4.554073810577393,2.836599588394165,0.9162437319755554,1.0,0.7716982960700989,0.550000011920929,1.0,1.9417725801467896,0.0,0.0,4.559900283813477,0.2652820348739624,0.0,1.0,0.0,0.0,3.0,15.0,2.0,3.0,0.0,0.3354556858539581,-4.872765064239502
VLXPEUQEAFZOEG-HNNXBMFYSA-N,VLXPEUQEAFZOEG,C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCCC1,geom_drugs,True,batch6,-4.232612133026123,0.2603364586830139,3.896031141281128,4.505686283111572,1.319717288017273,1.0537347793579102,1.0,0.7716982960700989,0.523809552192688,1.0,1.9974052906036377,0.0,0.0406115986406803,3.814666748046875,0.4021699428558349,0.0446345172822475,0.763752281665802,0.0,0.0,5.0,15.0,3.0,0.0,0.0,0.1604085266590118,-4.232612133026123
VLZBSNKTWGNOPQ-RQZCQDPDSA-N,VLZBSNKTWGNOPQ,O=C(N/N=C/c1cccc(F)c1)c1ccc(Cl)cc1,geom_drugs,True,batch6,-5.0268683433532715,0.3127886056900024,0.7277851700782776,1.4241814613342283,2.7267303466796875,0.8283297419548035,1.0,1.0,0.7894737124443054,0.0,2.3384346961975098,0.0,0.0,2.1930618286132812,0.0492729544639587,0.0,0.6916794180870056,0.0,0.0,4.0,18.0,3.0,0.0,0.0,0.143566220998764,-5.0268683433532715
VMABOLJCYAUDRA-UHFFFAOYSA-N,VMABOLJCYAUDRA,COc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1Cl,geom_drugs,True,batch6,-5.7516303062438965,0.2657118439674377,3.659488677978515,4.467757701873779,2.6634435653686523,0.903827965259552,1.0,0.8333140015602112,0.5714285969734192,1.0,1.9402436017990112,0.0,0.0,5.1920247077941895,0.1759482622146606,0.0,0.7473403215408325,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1441681832075119,-5.7516303062438965
VMAMPBKKJUAJHA-UHFFFAOYSA-N,VMAMPBKKJUAJHA,Cc1ccc(Cl)c2c1=NC(=O)C=2c1[nH]c(=S)[nH]c1O,geom_drugs,True,batch6,-3.55493688583374,0.1961062550544738,5.835922718048096,5.356597900390625,1.5781097412109375,0.8014050126075745,0.5396314263343811,0.2212852239608764,0.3684210479259491,2.0,1.9557253122329712,0.0,0.0,6.493112564086914,0.3130138218402862,0.0,0.3100387454032898,1.0,0.9603790044784546,3.0,3.0,3.0,3.0,0.2124000042676925,0.1523460745811462,-3.55493688583374
VMBXJKYZVIDSMF-UHFFFAOYSA-N,VMBXJKYZVIDSMF,OCCn1c(SC2CCCCC2)nc2ccccc21,geom_drugs,True,batch6,-5.8134636878967285,0.264933705329895,3.180088758468628,4.233058452606201,2.2252421379089355,0.9265949726104736,1.0,1.0,0.6842105388641357,2.0,1.7408788204193115,0.0,0.0360966809093952,4.295049667358398,0.0,0.0974297448992729,0.3596859276294708,0.0,0.0,9.0,22.0,2.0,0.0,0.0,0.0901406556367874,-5.8134636878967285
VMHYPYGFOAEVFO-UHFFFAOYSA-N,VMHYPYGFOAEVFO,O=C1C2C3c4ccccc4C(Br)(c4ccccc43)C2C(=O)N1c1ccccc1O,geom_drugs,True,batch6,-5.278366565704346,0.2500470280647278,3.3217177391052246,2.4246346950531006,1.7309997081756592,1.213189959526062,1.0,1.0,0.5517241358757019,0.0,2.1573078632354736,0.0,0.0,3.091524839401245,0.259053885936737,0.0,0.1625875234603881,1.0,0.6988496780395508,8.0,17.0,4.0,1.0,0.0,0.3346287310123443,-5.278366565704346
VMMIODCQIXEPNU-UHFFFAOYSA-O,VMMIODCQIXEPNU,Cc1ccc(C(=O)OC(C)C[NH+]2C(C)CCCC2C)cc1,geom_drugs,True,batch6,-4.64079475402832,0.2844700813293457,3.8762435913085938,2.4341604709625244,1.0363386869430542,1.0692473649978638,1.0,0.94516521692276,0.5714285969734192,0.0,2.3585267066955566,0.0,0.0732678994536399,2.844609260559082,0.8724443316459656,0.0756182968616485,0.8780323266983032,1.0,0.4079855978488922,9.0,18.0,2.0,2.0,0.0,0.1421867907047271,-4.64079475402832
VNBCRMPQMQCFLW-UHFFFAOYSA-N,VNBCRMPQMQCFLW,CC(=O)NC(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch6,-5.480396270751953,0.2621175646781921,3.5418646335601807,4.304506301879883,1.8172738552093504,0.9124301075935364,0.9970521926879884,0.9970521926879884,0.5263158082962036,1.0,1.956798076629639,0.0,0.0,6.811030387878418,0.1575989723205566,0.0,0.6988255977630615,0.0,0.0,4.0,20.0,0.0,1.0,0.0,0.1815639436244964,-5.480396270751953
VNFQCEIAWZAABJ-UHFFFAOYSA-N,VNFQCEIAWZAABJ,CC(C)c1ccc(NC(=O)N2CCOCC2)cc1,geom_drugs,True,batch6,-5.57429313659668,0.2971148192882538,0.8231978416442871,1.3796778917312622,3.30089807510376,0.8693906664848328,1.0,1.0,0.8333333134651184,0.0,2.2391297817230225,0.0,0.0160998664796352,2.100928783416748,0.1192679107189178,0.0435516498982906,0.6240552663803101,0.0,0.0,5.0,23.0,4.0,3.0,0.0,0.1572128385305404,-5.57429313659668
VNPXNIOPCPINON-UHFFFAOYSA-N,VNPXNIOPCPINON,CCOc1ccccc1NS(=O)(=O)c1cccs1,geom_drugs,True,batch6,-4.116669654846191,0.303855836391449,3.0271880626678467,3.1805052757263184,1.3204673528671265,0.8429820537567139,1.0,0.6938678622245789,0.7222222089767456,0.0,2.1378185749053955,0.0,0.0,2.817460775375366,0.0,0.0,0.850321888923645,0.0,0.0,7.0,12.0,3.0,1.0,0.0,0.1721081584692001,-4.116669654846191
VNRGTRXMVRTLQO-UHFFFAOYSA-N,VNRGTRXMVRTLQO,O=C(Cc1ccc(Br)cc1)NCCc1ccc(F)cc1,geom_drugs,True,batch6,-5.286078453063965,0.2649526596069336,2.300159454345703,3.31179141998291,3.122911214828491,0.9416200518608092,1.0,1.0,0.6499999761581421,0.0,2.177500486373902,0.0,0.0,3.367692708969116,0.3913114666938782,0.0,0.8047927618026733,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1416369676589965,-5.286078453063965
VNSYFVDFKVNDMK-UHFFFAOYSA-N,VNSYFVDFKVNDMK,CC1(C)Cc2cccc(OCC(=O)NC3CC3)c2O1,geom_drugs,True,batch6,-4.765885353088379,0.2818133234977722,3.2242798805236816,2.665637969970703,1.398344874382019,0.8876272439956665,1.0,1.0,0.6315789222717285,0.0,2.1376514434814453,0.0,0.0,5.284215450286865,0.6262617111206055,0.0,0.3855497241020202,0.0,0.0,2.0,21.0,2.0,3.0,0.0,0.2015612572431564,-4.765885353088379
VNXJMBYVYCASNW-UHFFFAOYSA-N,VNXJMBYVYCASNW,COc1ccc(NC(=O)Oc2ccccc2)cc1Cl,geom_drugs,True,batch6,-4.215438365936279,0.3089962005615234,0.5227277278900146,1.381456971168518,3.245098352432251,0.8478279709815979,1.0,0.9151530861854552,0.7368420958518982,0.0,2.4462125301361084,0.0,0.0175842680037021,2.1843831539154053,0.0054027629084885,0.0455140583217144,0.6563146710395813,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.2152185589075088,-4.215438365936279
VNZQJMNREXWNFT-UHFFFAOYSA-N,VNZQJMNREXWNFT,Cc1ccc(SCC(=O)Nc2cc(C)on2)cc1,geom_drugs,True,batch6,-5.542019844055176,0.295965313911438,1.4229906797409058,1.518511176109314,3.3283891677856445,0.8393978476524353,1.0,0.94516521692276,0.7222222089767456,1.0,1.9337942600250244,0.0,0.0,1.367506742477417,0.8025801777839661,0.0,1.0,1.0,0.999994695186615,7.0,18.0,2.0,2.0,0.0,0.2091868370771408,-5.542019844055176
VOCCWGKPJJSHJG-UHFFFAOYSA-N,VOCCWGKPJJSHJG,CCOC(=O)c1c(N)sn(-c2ccccc2)c1=S,geom_drugs,True,batch6,-6.592196464538574,0.3137927949428558,0.7123392224311829,1.4038147926330566,3.182670831680298,0.8396272659301758,1.0,0.8413913249969482,0.8888888955116272,1.0,1.6951875686645508,0.0,0.0399199016392231,2.643725633621216,0.6521039605140686,0.0431307107210159,0.4544829726219177,0.0,0.0,3.0,13.0,4.0,2.0,0.0,0.1881172358989715,-6.592196464538574
VOCPTPDKMCHFFR-UHFFFAOYSA-N,VOCPTPDKMCHFFR,Cc1nc2ccccc2c2nc(NC(=O)C(F)(F)F)nn12,geom_drugs,True,batch6,-4.502074241638184,0.2666916847229004,3.526621103286743,3.9900810718536377,1.4359921216964722,0.8074265122413635,0.7748942971229553,0.4470595121383667,0.5714285969734192,1.0,1.91672945022583,0.0,0.0135388085618615,1.488020896911621,0.5173285603523254,0.0281705874949693,0.244647741317749,0.0,0.0,4.0,7.0,5.0,1.0,0.1691666692495346,0.2285736501216888,-4.502074241638184
VOLNNXCXRJEBDK-UHFFFAOYSA-N,VOLNNXCXRJEBDK,Clc1ccc(-c2nnc(CNC3CC3)o2)cc1,geom_drugs,True,batch6,-5.285099983215332,0.4140098690986633,0.44509357213974,2.0746214389801025,3.236600637435913,0.777462363243103,1.0,1.0,0.9411764740943908,0.0,2.311577558517456,0.0,0.1437269002199173,3.7463254928588863,0.5364809632301331,0.1548617482185363,0.1977785229682922,0.0,0.0,5.0,19.0,4.0,2.0,0.0,0.1368097960948944,-5.285099983215332
VONQVEZCAHHYQR-UHFFFAOYSA-N,VONQVEZCAHHYQR,O=C(NCCc1ccc(F)cc1)Nc1ccccc1,geom_drugs,True,batch6,-4.992850303649902,0.300471156835556,3.667093276977539,3.117971420288086,0.8688895106315613,0.8508100509643555,1.0,0.9220743179321288,0.5789473652839661,1.0,1.9343369007110596,0.0,0.0245517045259475,4.718321800231934,0.4509185552597046,0.043689452111721,0.7569484710693359,0.0,0.0,6.0,18.0,1.0,2.0,0.0,0.1939799338579177,-4.992850303649902
VOVBTBDAIMOLGY-AXOLYNHLSA-N,VOVBTBDAIMOLGY,CC12CCC(C(=O)Nc3cccc(Cl)c3Cl)([C@H](Br)C1=O)C2(C)C,geom_drugs,True,batch6,-4.902435302734375,0.2404414266347885,3.5353500843048096,4.481132507324219,2.0441298484802246,1.1246165037155151,1.0,1.0,0.6086956262588501,1.0,1.9803016185760496,0.0,0.0,4.48857307434082,0.0,0.0,0.7456026673316956,0.0,0.0,2.0,16.0,2.0,0.0,0.0,0.1565548181533813,-4.902435302734375
VOVLKGWYQQCQHB-UHFFFAOYSA-N,VOVLKGWYQQCQHB,O=C(CC(=O)c1cc(Cl)ccc1O)c1ccccc1,geom_drugs,True,batch6,-5.814167499542236,0.2967196404933929,0.9098242521286012,1.3146203756332395,3.168879508972168,0.8381361961364746,1.0,1.0,0.8421052694320679,1.0,1.913212537765503,0.0,0.0,3.8006200790405273,0.5151656270027161,0.0,0.2274188846349716,0.0,0.0,1.0,21.0,3.0,1.0,0.0,0.2778352499008178,-5.814167499542236
VOXPGTVEUOUZQV-UHFFFAOYSA-N,VOXPGTVEUOUZQV,O=C(Nc1ccc(F)cc1)C1C(c2ccccc2)C1(Cl)Cl,geom_drugs,True,batch6,-4.7058491706848145,0.2347249537706375,3.806739568710327,4.639630317687988,1.9457842111587524,0.9519426226615906,0.8878865242004395,0.7445386648178101,0.523809552192688,0.0,2.231337308883667,0.0,0.0,4.133156776428223,0.3885003626346588,0.0,1.0,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1372769027948379,-4.7058491706848145
VPBDBUXTFWYQTO-UHFFFAOYSA-N,VPBDBUXTFWYQTO,CC1CC1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1,geom_drugs,True,batch6,-5.496689319610596,0.2855003476142883,3.378828287124634,3.814756155014038,1.256043553352356,0.8581218719482422,1.0,0.6817218661308289,0.6666666865348816,1.0,1.7598159313201904,0.0,0.0,5.73663330078125,0.4648776650428772,0.0,0.5380551218986511,0.0,0.0,4.0,11.0,2.0,1.0,0.0,0.1284714639186859,-5.496689319610596
VPICFGVFRTZCTK-UHFFFAOYSA-N,VPICFGVFRTZCTK,O=C(Cc1ccc(Cl)cc1)Nc1ccc(Br)cn1,geom_drugs,True,batch6,-5.283664226531982,0.3053018450736999,0.7155199646949768,1.1236995458602903,2.8906726837158203,0.8405161499977112,1.0,1.0,0.8888888955116272,0.0,2.4146535396575928,0.0,0.0,1.7731419801712036,0.4087627828121185,0.0,1.0,0.0,0.0,7.0,21.0,3.0,1.0,0.0,0.1437333077192306,-5.283664226531982
VPLAUPXLCAYMRE-JQIJEIRASA-N,VPLAUPXLCAYMRE,CCCCC/C(=N\O)c1c[nH]c2ccccc12,geom_drugs,True,batch6,-5.932985305786133,0.3404949009418487,2.236833095550537,1.874356746673584,2.356004476547241,0.8191254734992981,1.0,1.0,0.8235294222831726,1.0,1.868587851524353,0.0,0.0704189911484718,2.1856954097747803,0.3516242802143097,0.0910734683275222,1.0,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.2870825231075287,-5.932985305786133
VPNYFTJYXRDYHS-UHFFFAOYSA-N,VPNYFTJYXRDYHS,COc1ccccc1C1N=C(c2ccccc2C)NO1,geom_drugs,True,batch6,-5.927378177642822,0.279598206281662,0.9766114354133606,2.3929603099823,3.076221704483032,0.8932186365127563,1.0,1.0,0.8999999761581421,0.0,2.2965970039367676,0.0,0.0,1.4642746448516846,0.6174368858337402,0.0,1.0,0.0,0.0,3.0,24.0,4.0,3.0,0.0,0.1280882060527801,-5.927378177642822
VPODDHZDFQQXED-UHFFFAOYSA-N,VPODDHZDFQQXED,CCc1ccccc1NC(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch6,-5.6324872970581055,0.3006914258003235,2.4505341053009033,3.504296064376831,2.801466464996338,0.8668673634529114,1.0,0.9970521926879884,0.6499999761581421,0.0,2.1469452381134033,0.0,0.0213432814925909,3.0826239585876465,0.0,0.0428338423371315,0.6807933449745178,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.2074949890375137,-5.6324872970581055
VPROQYQBNVRYST-UHFFFAOYSA-N,VPROQYQBNVRYST,O=C(NC1CCCC1)c1cc2c(ccc3ccccc32)o1,geom_drugs,True,batch6,-6.165067195892334,0.2593367397785187,3.315941095352173,2.72415542602539,3.1125731468200684,0.9242437481880188,1.0,1.0,0.6190476417541504,1.0,1.8428642749786377,0.0,0.0,4.684213161468506,0.5967326760292053,0.0,0.330289751291275,0.0,0.0,5.0,18.0,1.0,2.0,0.0,0.1742791384458542,-6.165067195892334
VPWKMZBYWKVLIR-UHFFFAOYSA-N,VPWKMZBYWKVLIR,CC(C)NC(=S)N(CCc1ccncc1)C(C)C,geom_drugs,True,batch6,-4.812469482421875,0.261513203382492,3.884812831878662,4.423604488372803,1.420345664024353,0.9584229588508606,1.0,0.8535974025726318,0.5555555820465088,0.0,2.107848644256592,0.0,0.0,3.328922986984253,0.4349526464939117,0.0,0.4891560673713684,0.0,0.0,6.0,20.0,2.0,2.0,0.0,0.2217083573341369,-4.812469482421875
VQACAWOJMMCZHK-UHFFFAOYSA-N,VQACAWOJMMCZHK,CC1(C)CC2(CC(C)(C)NC(=O)N2)NC(=O)N1,geom_drugs,True,batch6,-6.82012939453125,0.3210144639015198,2.415566921234131,3.751276731491089,2.350924015045166,0.8132186532020569,1.0,0.9751774072647096,0.8235294222831726,1.0,1.9047155380249023,0.0,0.0182008873671293,3.944745540618897,0.0,0.0418160036206245,0.6255965828895569,0.0,0.0,10.0,21.0,5.0,3.0,0.309166669845581,0.1631886661052703,-6.82012939453125
VQBHUVKMXXSCFA-UHFFFAOYSA-N,VQBHUVKMXXSCFA,O=C(Nc1ccccc1N1CCCC1)c1ccc(Br)o1,geom_drugs,True,batch6,-4.148300647735596,0.1855735927820205,4.759932041168213,5.732134819030762,2.0490081310272217,0.9211469292640686,0.6614347696304321,0.5236738324165344,0.4000000059604645,0.0,2.2029407024383545,0.0,0.0,5.019739627838135,0.1723318845033645,0.0,0.6187840104103088,0.0,0.0,1.0,8.0,2.0,1.0,0.0,0.2041496336460113,-4.148300647735596
VQHMUUVWKHRDLT-UHFFFAOYSA-N,VQHMUUVWKHRDLT,Cc1[nH]c2ccc(Br)cc2c(=O)c1CN1CCCCC1,geom_drugs,True,batch6,-6.202297210693359,0.2698608338832855,0.8698596954345703,2.4257261753082275,2.812183380126953,0.968659520149231,1.0,1.0,0.949999988079071,0.0,2.175283670425415,0.0,0.022450465708971,1.0632901191711426,0.8968473672866821,0.0702945068478584,1.0,0.0,0.0,11.0,30.0,3.0,2.0,0.0,0.3248137831687927,-6.202297210693359
VQNGPERVKJMHDR-UHFFFAOYSA-O,VQNGPERVKJMHDR,O=C(c1ccncc1)N1CC[NH+](C2CCCCC2)CC1,geom_drugs,True,batch6,-6.935188293457031,0.3117395341396332,2.0871379375457764,1.3534144163131714,2.686441421508789,0.9711540937423706,1.0,1.0,0.699999988079071,0.0,2.220446825027466,0.0,0.116385594010353,3.802290678024292,0.5085858106613159,0.1274338364601135,0.4113991856575012,0.0,0.0,8.0,22.0,4.0,2.0,0.0,0.1907325387001037,-6.935188293457031
VQQGOXHLQOBMRC-UHFFFAOYSA-N,VQQGOXHLQOBMRC,O=C(CCN1CCCCC1)Nc1ccccc1,geom_drugs,True,batch6,-5.481881618499756,0.3607976138591766,1.7385039329528809,3.248666524887085,2.3186211585998535,0.8369605541229248,1.0,1.0,0.8235294222831726,0.0,2.258342742919922,0.0,0.1185990273952484,3.4060354232788086,0.5819686651229858,0.1198643818497657,1.0,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1559693664312362,-5.481881618499756
VQTGMEVWHAMAHA-UHFFFAOYSA-N,VQTGMEVWHAMAHA,COc1ccccc1CN=C1Nc2ccccc2CS1,geom_drugs,True,batch6,-5.479609489440918,0.2601158320903778,1.0576714277267456,2.33091139793396,3.0727806091308594,0.9214910268783568,1.0,1.0,0.8500000238418579,1.0,2.073009967803955,0.0,0.0,3.8522543907165527,0.0703801065683364,0.0,0.649945080280304,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.0819189324975013,-5.479609489440918
VQYGELHMXOZDMK-UHFFFAOYSA-N,VQYGELHMXOZDMK,CCN1CN(CCc2ccccc2)CNC1=S,geom_drugs,True,batch6,-6.0844573974609375,0.2865104675292969,1.5021824836730957,3.0042295455932617,2.6884052753448486,0.8562006950378418,1.0,1.0,0.8823529481887817,1.0,1.9753565788269043,0.0,0.0,5.2374043464660645,0.220992237329483,0.0,0.4243649542331695,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.1432317346334457,-6.0844573974609375
VRACOZNWSSHEAU-UHFFFAOYSA-N,VRACOZNWSSHEAU,O=C(NCc1ccncc1)Nc1ccc(F)cc1,geom_drugs,True,batch6,-5.392332077026367,0.3472910225391388,2.746309995651245,3.68530011177063,2.664555072784424,0.7747383713722229,0.9902191162109376,0.6979365348815918,0.6111111044883728,1.0,2.0662572383880615,0.0,0.0183621812611818,3.989365339279175,0.0,0.0429147146642208,1.0,0.0,0.0,2.0,14.0,4.0,1.0,0.0,0.1693235039710998,-5.392332077026367
VRAJSRAYCMHUJX-UHFFFAOYSA-N,VRAJSRAYCMHUJX,CC1(C)CC(=O)C=C(NCCc2ccccc2)C1,geom_drugs,True,batch6,-6.035080909729004,0.269454687833786,3.000408411026001,3.749778985977173,2.025092124938965,0.8935914039611816,1.0,0.9970521926879884,0.6111111044883728,1.0,1.9131267070770264,0.0,0.0,3.876037359237671,0.7911778092384338,0.0,1.0,0.0,0.0,6.0,20.0,1.0,2.0,0.0,0.1835611909627914,-6.035080909729004
VRONPAOLJQIZPK-UHFFFAOYSA-N,VRONPAOLJQIZPK,CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCCCC2,geom_drugs,True,batch6,-3.965733289718628,0.2649461627006531,4.7839789390563965,5.295801639556885,1.4830490350723269,0.9416487216949464,1.0,0.9970521926879884,0.5789473652839661,0.0,2.4221959114074707,0.0,0.0,7.51239013671875,0.221454307436943,0.0,0.627799391746521,0.0,0.0,2.0,20.0,0.0,0.0,0.0,0.1531521677970886,-3.965733289718628
VRUZAGKMLZNXMG-UHFFFAOYSA-N,VRUZAGKMLZNXMG,CC(C)(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-],geom_drugs,True,batch6,-6.290187358856201,0.3357114195823669,0.6085941791534424,1.591812252998352,3.3083438873291016,0.7952688336372375,1.0,1.0,0.9411764740943908,0.0,2.2106070518493652,0.0,0.0,1.8672534227371216,0.4550692439079284,0.0,0.7372695207595825,0.0,0.0,7.0,23.0,5.0,1.0,0.2039999961853027,0.476403146982193,-6.290187358856201
VRWJNKHRIGZIJT-OBGWFSINSA-N,VRWJNKHRIGZIJT,S=C(N/N=C1\CCc2ccccc21)NC1CCCCC1,geom_drugs,True,batch6,-5.671860694885254,0.2490214556455612,3.79267954826355,3.7151029109954834,1.4118865728378296,0.9734193682670592,1.0,0.8714034557342529,0.550000011920929,1.0,2.0237138271331787,0.0,0.0,5.50246000289917,0.08051398396492,0.0,0.7506341934204102,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1931144595146179,-5.671860694885254
VRZANDREJGEGFC-UHFFFAOYSA-N,VRZANDREJGEGFC,CCOC(=O)C1CCCCN1Cc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch6,-5.168261528015137,0.2630925178527832,2.5156219005584717,1.5092064142227173,1.7370153665542605,1.0063081979751587,1.0,1.0,0.6363636255264282,0.0,2.2120184898376465,0.0,0.0177556183189153,1.0818485021591189,0.8879576325416565,0.0545077808201313,1.0,0.0,0.0,9.0,20.0,1.0,2.0,0.0,0.1677651405334472,-5.168261528015137
VSFDQQLOLZOVPE-GXDHUFHOSA-N,VSFDQQLOLZOVPE,Fc1cccc(/C=C2\CCCC3=C2NC(=S)NC3c2cccc(F)c2)c1,geom_drugs,True,batch6,-6.029548168182373,0.2402981221675872,5.179264068603516,4.857311725616455,0.1930545568466186,1.1411899328231812,1.0,1.0,0.4615384638309479,1.0,1.9985147714614868,0.0,0.0,6.889745712280273,0.3315765857696533,0.0,0.2476290911436081,0.0,0.0,4.0,19.0,0.0,1.0,0.0,0.1433407962322235,-6.029548168182373
VSMCUCDNRWPNNB-UHFFFAOYSA-N,VSMCUCDNRWPNNB,CCC1(CC)Cc2ccccc2-c2nc(CCl)[nH]c(=O)c21,geom_drugs,True,batch6,-4.49391508102417,0.2049612700939178,4.640813827514648,4.9354095458984375,1.103447198867798,0.9912545084953308,0.8331938982009888,0.7457547783851624,0.4285714328289032,1.0,1.9293402433395384,0.0,0.0,6.855382442474365,0.2561180889606476,0.0,0.5562390089035034,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.0928852781653404,-4.49391508102417
VSOIQYGPNDWVAW-UHFFFAOYSA-N,VSOIQYGPNDWVAW,O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)s1,geom_drugs,True,batch6,-5.550924301147461,0.2849933207035064,3.4979312419891357,2.6918609142303467,0.862415075302124,0.8590967655181885,1.0,0.7976417541503906,0.6666666865348816,1.0,2.033935070037842,0.0,0.0,4.129718780517578,0.6343725323677063,0.0,0.5137562155723572,0.0,0.0,2.0,15.0,3.0,0.0,0.0,0.1602164208889007,-5.550924301147461
VSTOLJCURCIUQL-UHFFFAOYSA-N,VSTOLJCURCIUQL,O=C(Nc1ccc(Br)cc1)N1CCc2ccccc2C1,geom_drugs,True,batch6,-5.842213153839111,0.2877407670021057,1.0687922239303589,2.432192087173462,3.1247894763946533,0.9224085807800292,1.0,1.0,0.800000011920929,0.0,2.386359453201294,0.0,0.0397495850920677,2.708229303359986,0.7373220324516296,0.0422269664704799,0.6859712600708008,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.1732711493968963,-5.842213153839111
VTBBGYYHFOVPOB-UHFFFAOYSA-N,VTBBGYYHFOVPOB,O=C(CCNc1cc(Cl)cc(Cl)c1)c1cccs1,geom_drugs,True,batch6,-5.584298133850098,0.289979487657547,2.0997135639190674,3.352433204650879,2.5866901874542236,0.8691613078117371,1.0,0.94516521692276,0.7222222089767456,0.0,2.25208044052124,0.0,0.0,2.6014513969421387,0.0,0.0,0.5446658730506897,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.180410236120224,-5.584298133850098
VTDGWCGVSSRAKI-UHFFFAOYSA-N,VTDGWCGVSSRAKI,CCCN1C(=O)c2ccccc2NC1c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch6,-5.9933671951293945,0.2537354528903961,3.4023196697235107,4.095329284667969,1.9329925775527952,1.0232257843017578,1.0,0.9192217588424684,0.5909090638160706,0.0,2.1023240089416504,0.0,0.0,3.505707263946533,0.3523392379283905,0.0,0.8128094673156738,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1825178861618042,-5.9933671951293945
VTMMMXJPBSEINH-UHFFFAOYSA-N,VTMMMXJPBSEINH,Oc1c(Cl)cccc1C=Nc1cc(C(F)(F)F)ccc1N1CCCC1,geom_drugs,True,batch6,-4.400360107421875,0.2203119695186615,3.942598342895508,5.000185966491699,2.3484368324279785,1.0851613283157349,0.8769566416740417,0.7336087822914124,0.4000000059604645,0.0,2.2824299335479736,0.0,6.352809123200132e-06,8.41879653930664,0.0,0.0115103814750909,0.8178672790527344,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1025718450546264,-4.400360107421875
VTQUECJSDSOCMA-UHFFFAOYSA-N,VTQUECJSDSOCMA,CCCCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,geom_drugs,True,batch6,-6.6321563720703125,0.2456291764974594,2.137623071670532,3.5131444931030273,2.262688636779785,1.0008314847946167,1.0,1.0,0.8500000238418579,1.0,1.8308095932006836,0.0,0.0,2.3309504985809326,0.0,0.0,1.0,0.0,0.0,11.0,28.0,3.0,1.0,0.0,0.2024824470281601,-6.6321563720703125
VTXYUERGKRKXHI-RQZCQDPDSA-N,VTXYUERGKRKXHI,C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccccc1,geom_drugs,True,batch6,-5.115448951721191,0.2605500817298889,3.556112766265869,4.550459861755371,2.694918155670166,0.8287311792373657,0.8320679068565369,0.5601418614387512,0.5555555820465088,1.0,2.051454544067383,0.0,0.0,3.684180736541748,0.5163880586624146,0.0,1.0,0.0,0.0,4.0,10.0,4.0,0.0,0.0,0.215361401438713,-5.115448951721191
VUASZELONJQIFD-UHFFFAOYSA-N,VUASZELONJQIFD,CCC(=O)N1C(=O)C2(Nc3ccccc3N2)c2ccccc21,geom_drugs,True,batch6,-4.193920612335205,0.2627148926258087,4.707115173339844,5.143320083618164,1.0937484502792358,0.9308100342750548,0.9805635213851928,0.7457547783851624,0.5454545617103577,0.0,2.153719902038574,0.0,0.0,4.190443515777588,0.3024609386920929,0.0,0.820430338382721,0.0,0.0,3.0,13.0,4.0,1.0,0.019200000911951,0.1397368013858795,-4.193920612335205
VUBBLHHVFNDXJN-UHFFFAOYSA-N,VUBBLHHVFNDXJN,COC(=O)c1ccc2c(C)c(C(C)(C)O)[nH]c2c1,geom_drugs,True,batch6,-6.669586181640625,0.2942419648170471,2.603374481201172,3.780042886734009,2.329822301864624,0.8355842232704163,1.0,0.9929835200309752,0.7777777910232544,2.0,1.9321649074554443,0.0,0.013284190557897,0.9550148248672484,0.8357259631156921,0.0468318834900856,1.0,0.0,0.0,5.0,18.0,3.0,3.0,0.0289999991655349,0.1324173808097839,-6.669586181640625
VUCVUPDIZISQBT-UHFFFAOYSA-N,VUCVUPDIZISQBT,CC(C)N(Cc1ccccc1)C(=S)NC(=O)C1(C)CC1(Cl)Cl,geom_drugs,True,batch6,-4.418581962585449,0.2504352629184723,3.896895170211792,3.8771891593933105,0.7617858052253723,1.125218629837036,1.0,0.8730549812316895,0.5909090638160706,0.0,2.3329830169677734,0.0,0.0,2.8714072704315186,0.0,0.0,0.7374131679534912,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.1803504228591919,-4.418581962585449
VUDNVQNMMRGCBY-UHFFFAOYSA-N,VUDNVQNMMRGCBY,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C,geom_drugs,True,batch6,-4.172554969787598,0.2449094206094741,3.7713077068328857,4.659051418304443,3.041699171066284,0.8817204236984253,0.8825097680091858,0.5341983437538147,0.5789473652839661,1.0,1.8359715938568115,0.0,0.0,4.58568000793457,0.4000314772129059,0.0,0.8163869380950928,0.0,0.0,2.0,9.0,4.0,0.0,0.0,0.1419370621442794,-4.172554969787598
VUIIJNBMDNCBKS-UHFFFAOYSA-N,VUIIJNBMDNCBKS,Cc1cc(NC(=O)CCl)n(-c2nc3ccccc3s2)n1,geom_drugs,True,batch6,-5.632697105407715,0.2829830944538116,2.9685847759246826,4.043575286865234,1.9890869855880735,0.8847885131835938,1.0,0.6938678622245789,0.6499999761581421,0.0,2.3411879539489746,0.0,0.0,6.0633320808410645,0.3652674257755279,0.0,0.6144117712974548,0.0,0.0,4.0,12.0,4.0,1.0,0.0,0.1500008553266525,-5.632697105407715
VUMVMAWMHFAZQZ-UHFFFAOYSA-N,VUMVMAWMHFAZQZ,O=C(O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F,geom_drugs,True,batch6,-4.941612243652344,0.2372545301914215,4.685072422027588,4.0000386238098145,1.6179076433181765,0.8573763370513916,0.79917311668396,0.6241747736930847,0.380952388048172,1.0,2.019840717315674,0.0,0.0034903571940958,5.301930904388428,0.7916073799133301,0.0105332043021917,0.6196485161781311,0.0,0.0,6.0,13.0,1.0,2.0,0.0238333325833082,0.1502221226692199,-4.941612243652344
VUMYQCGWELISII-UHFFFAOYSA-N,VUMYQCGWELISII,COC(=O)c1ccc(NC(=S)NC2CC2)cc1,geom_drugs,True,batch6,-4.537225246429443,0.3386654257774353,0.743496298789978,1.982420563697815,3.2124388217926025,0.8045304417610168,1.0,0.7935730814933777,0.8235294222831726,1.0,1.9831486940383911,0.0,0.0438319370150566,2.6253414154052734,0.6889623999595642,0.0476041920483112,0.3124497532844543,0.0,0.0,3.0,14.0,4.0,3.0,0.0,0.2106432318687439,-4.537225246429443
VUWUWLKLGXVLEQ-UHFFFAOYSA-N,VUWUWLKLGXVLEQ,O=C1CCCC2=C1C(c1c(Cl)nc3sccn13)C1=C(CCCC1=O)N2,geom_drugs,True,batch6,-4.9487762451171875,0.240794375538826,4.25195837020874,4.810023307800293,1.4514110088348389,1.0987813472747805,1.0,0.9192217588424684,0.4799999892711639,1.0,1.8325456380844116,0.0,0.0,4.716807842254639,0.6239164471626282,0.0,1.0,0.0,0.0,5.0,17.0,2.0,2.0,0.0231333337724208,0.2126511037349701,-4.9487762451171875
VUYJCNQODWWWIA-UHFFFAOYSA-N,VUYJCNQODWWWIA,CCC[N+]1(CC#CC2(O)CCCCC2)CCOCC1,geom_drugs,True,batch6,-6.006750106811523,0.2452172040939331,0.8067010641098022,1.380878448486328,2.90465784072876,1.005075216293335,1.0,1.0,0.8421052694320679,1.0,1.707263469696045,0.0,0.0,4.636551380157471,0.2093219608068466,0.0,0.3542456924915313,0.0,0.0,9.0,34.0,3.0,1.0,0.0,0.1945185363292694,-6.006750106811523
VUYRZNBQXATFSK-UHFFFAOYSA-N,VUYRZNBQXATFSK,Cc1ccc2c(c1)CCCN2C(=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch6,-5.311185359954834,0.2704517543315887,3.331559658050537,3.57167911529541,1.1387548446655271,0.996673822402954,1.0,0.8454599976539612,0.6086956262588501,0.0,2.169989109039306,0.0,0.031982522457838,3.963474988937378,0.4071944952011108,0.0369998216629028,0.2967690229415893,0.0,0.0,6.0,16.0,5.0,3.0,0.0,0.1397029459476471,-5.311185359954834
VUZDXITWCSEYMI-UHFFFAOYSA-N,VUZDXITWCSEYMI,CNC(=S)Nc1ccc(C)c(NC(=S)NC)c1,geom_drugs,True,batch6,-6.203576564788818,0.2859207093715668,2.029278516769409,2.7990033626556396,1.780497908592224,0.8573189973831177,1.0,0.8714034557342529,0.7647058963775635,1.0,1.7309393882751465,0.0,0.0,1.9174919128417969,0.4179052412509918,0.0,1.0,0.0,0.0,7.0,17.0,3.0,4.0,0.0,0.2610353529453277,-6.203576564788818
VWAUPFMBXBWEQY-IVAOSVALSA-N,VWAUPFMBXBWEQY,C=CC[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,geom_drugs,True,batch6,-6.564215660095215,0.2507108151912689,1.990765929222107,3.35420823097229,2.4718313217163086,1.1037706136703491,1.0,1.0,0.782608687877655,0.0,2.124810695648194,0.0,0.0,2.2412619590759277,0.6570324897766113,0.0,0.4225638806819916,0.0,0.0,13.0,33.0,1.0,1.0,0.0,0.1490357369184494,-6.564215660095215
VWAUPFMBXBWEQY-UHFFFAOYSA-N,VWAUPFMBXBWEQY,C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,geom_drugs,True,batch6,-6.583475589752197,0.2506892085075378,2.426846742630005,3.3557722568511963,1.9490300416946411,1.1051470041275024,1.0,1.0,0.782608687877655,0.0,2.2157583236694336,0.0,0.0,1.5223559141159058,0.9678109288215636,0.0,1.0,0.0,0.0,8.0,35.0,1.0,1.0,0.0,0.1835250109434127,-6.583475589752197
VWJJDNBPVIMITE-UHFFFAOYSA-N,VWJJDNBPVIMITE,CCCOc1ccc(C2=CSC3=NCCN23)cc1Cl,geom_drugs,True,batch6,-6.130929946899414,0.2755508422851562,2.4690866470336914,3.595864772796631,2.0211238861083984,0.9053189754486084,1.0,1.0,0.7368420958518982,0.0,2.245549440383911,0.0,0.0007838397286832,7.348040580749512,0.2454056292772293,0.1157180517911911,0.4408325254917145,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.2640339434146881,-6.130929946899414
VWQFSNFMGSOQIG-UHFFFAOYSA-N,VWQFSNFMGSOQIG,c1ccc(SCCN2CCc3ccccc3C2)cc1,geom_drugs,True,batch6,-6.0044846534729,0.293443351984024,2.8866119384765625,4.019641876220703,2.968428373336792,0.9308100342750548,1.0,1.0,0.6315789222717285,0.0,2.1736137866973877,0.0,0.05748737975955,4.20712947845459,0.0,0.1481596082448959,1.0,0.0,0.0,4.0,23.0,1.0,1.0,0.0,0.1443865150213241,-6.0044846534729
VWRXMSYHMZLBMJ-UHFFFAOYSA-N,VWRXMSYHMZLBMJ,CC(C)Cc1nc2n[nH]c(N)c2c2c1CCCC2,geom_drugs,True,batch6,-4.232542991638184,0.2175108343362808,5.286680698394775,5.586927890777588,1.172236084938049,0.8561433553695679,0.7238799929618835,0.7238799929618835,0.3888888955116272,1.0,1.9104989767074585,0.0,0.0,8.151888847351074,0.396842896938324,0.0,0.4247709810733795,0.0,0.0,4.0,15.0,0.0,1.0,0.0,0.2036555856466293,-4.232542991638184
VWSFKHFDPRSPLA-UHFFFAOYSA-N,VWSFKHFDPRSPLA,Cc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3,geom_drugs,True,batch6,-4.405625343322754,0.195997416973114,5.086710453033447,6.136402606964111,2.955771207809448,0.8917849659919739,0.7033695578575134,0.5244695544242859,0.4000000059604645,1.0,1.9381791353225708,0.0,0.0,5.533492088317871,0.0,0.0,0.2762553989887237,0.0,0.0,2.0,11.0,3.0,1.0,0.0,0.1745570451021194,-4.405625343322754
VXHUUSKYUDVHOS-UHFFFAOYSA-N,VXHUUSKYUDVHOS,COc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1,geom_drugs,True,batch6,-6.890659809112549,0.3204496800899505,0.4126816391944885,2.0819413661956787,3.276407241821289,0.8024373054504395,1.0,1.0,0.8888888955116272,1.0,1.9939976930618288,0.0,0.0,4.6154022216796875,0.5470949411392212,0.0,0.175001785159111,0.0,0.0,4.0,20.0,3.0,1.0,0.0450000017881393,0.1574505567550659,-6.890659809112549
VXNOGTKFWDNXCN-UHFFFAOYSA-N,VXNOGTKFWDNXCN,CC1(CCc2ccccc2)NC(=S)N(c2ccccc2)N1,geom_drugs,True,batch6,-6.591169357299805,0.2360260039567947,2.673161506652832,3.401403427124023,1.9393709897994995,0.9969892501831056,1.0,1.0,0.7142857313156128,2.0,1.959178805351257,0.0,0.0,4.954031944274902,0.3461064398288727,0.0,0.6397761702537537,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.17515330016613,-6.591169357299805
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VYCHQMHTSPQPMW-UHFFFAOYSA-N,VYCHQMHTSPQPMW,CC(Sc1nc2ccccc2c(=O)[nH]1)C(=O)O,geom_drugs,True,batch6,-5.80706787109375,0.3650932312011719,3.254974842071533,4.111247539520264,1.9480022192001345,0.7435699105262756,0.9943609833717346,0.6460495591163635,0.7058823704719543,1.0,1.7538268566131592,0.0,0.0,5.841047286987305,0.1859447807073593,0.0,0.6573461890220642,0.0,0.0,1.0,11.0,4.0,3.0,0.3073333203792572,0.1193815395236015,-5.80706787109375
VYGXZADOGIBEAM-UHFFFAOYSA-N,VYGXZADOGIBEAM,O=C(Cc1cccc2ccccc12)NCCC1=CCCCC1,geom_drugs,True,batch6,-4.937047481536865,0.242159828543663,2.234078884124756,3.34216833114624,2.128413200378418,1.0514122247695925,1.0,1.0,0.6818181872367859,1.0,2.0918285846710205,0.0,0.0,3.5636796951293945,0.0,0.0,0.7117409110069275,0.0,0.0,3.0,28.0,2.0,0.0,0.0,0.1847466081380844,-4.937047481536865
VYNXFWYUNWIOQW-UHFFFAOYSA-N,VYNXFWYUNWIOQW,CNC(=O)C1CCC(=O)N1Cc1ccc(C)cc1,geom_drugs,True,batch6,-6.029604911804199,0.289139062166214,2.8617703914642334,3.842009305953979,2.520120859146118,0.8513261675834656,1.0,1.0,0.7777777910232544,1.0,1.8213980197906496,0.0,0.0,6.583334922790527,0.111239954829216,0.0,0.1556983292102813,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.2691908478736877,-6.029604911804199
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VZVWTEWVLPWRKA-UHFFFAOYSA-N,VZVWTEWVLPWRKA,CCC1(c2ccccc2)NC(=S)N(c2ccc(C)cc2)N1,geom_drugs,True,batch6,-5.454517364501953,0.2460626810789108,4.408559322357178,4.880943298339844,1.9083646535873413,0.9966451525688172,1.0,0.8454599976539612,0.523809552192688,1.0,1.923678994178772,0.0,0.0,6.348339557647705,0.0,0.0,0.4273561239242553,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.1205551400780677,-5.454517364501953
WAATWOCHYDDSSV-UHFFFAOYSA-N,WAATWOCHYDDSSV,CC1(C2(O)CC(c3ccccc3)ON2)CCCCC1,geom_drugs,True,batch6,-6.634587287902832,0.2671993970870971,2.0235276222229004,3.4038426876068115,2.8647313117980957,0.9322723746299744,1.0,1.0,0.7368420958518982,0.0,2.1943552494049072,0.0,0.0,3.229600429534912,0.1974190324544906,0.0,0.1822930425405502,1.0,0.5007493495941162,8.0,27.0,3.0,1.0,0.0,0.2392452657222747,-6.634587287902832
WAJDAHDPXVCUDY-UHFFFAOYSA-N,WAJDAHDPXVCUDY,O=C(c1ccco1)N1CCN=C1SCc1cccc(Cl)c1,geom_drugs,True,batch6,-4.76027250289917,0.2777121961116791,1.9457290172576904,3.293790102005005,2.363250970840454,0.95598566532135,1.0,1.0,0.761904776096344,0.0,2.2303555011749268,0.0,0.0349883586168289,3.9660255908966064,0.0,0.0810333937406539,0.457444816827774,0.0,0.0,10.0,22.0,3.0,1.0,0.0,0.1635485291481018,-4.76027250289917
WAUILCTXIBNOOE-KNBMTAEXSA-N,WAUILCTXIBNOOE,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccco3)N3CCC[C@@]123,geom_drugs,True,batch6,-6.219890117645264,0.2810920774936676,0.4277680516242981,1.7891039848327637,3.363740921020508,1.1358853578567505,1.0,1.0,0.800000011920929,1.0,2.0901880264282227,0.0,0.0905635505914688,1.9056271314620972,0.8521360754966736,0.1376758515834808,1.0,0.0,0.0,9.0,34.0,3.0,2.0,0.0,0.3354122340679168,-6.219890117645264
WAUWJXQVSPEGKP-UHFFFAOYSA-N,WAUWJXQVSPEGKP,Cc1cc(OCC(=O)NC(C)(C)C)ccc1Cl,geom_drugs,True,batch6,-5.085230350494385,0.284225195646286,2.9044644832611084,1.743445634841919,2.1374475955963135,0.8605878353118896,1.0,0.8852009773254395,0.6470588445663452,1.0,2.01712965965271,0.0,0.0,4.256229877471924,0.7205405831336975,0.0,0.4405836164951324,1.0,0.98463773727417,10.0,17.0,2.0,2.0,0.0,0.1499754786491394,-5.085230350494385
WAVAALKDBUCDKT-UHFFFAOYSA-N,WAVAALKDBUCDKT,O=C(NCc1ccco1)c1cc2c(s1)CCCCC2,geom_drugs,True,batch6,-5.80341100692749,0.2804476022720337,1.718995451927185,3.0350375175476074,3.0556704998016357,0.8910394310951233,1.0,0.8932783007621765,0.7368420958518982,0.0,2.330949068069458,0.0,0.0,2.3182945251464844,0.0,0.0,0.6689242124557495,0.0,0.0,7.0,16.0,3.0,2.0,0.0,0.1377071738243103,-5.80341100692749
WAYVWYUXTGEBNF-UHFFFAOYSA-N,WAYVWYUXTGEBNF,CCCCCNc1nc(-c2ccccc2)cs1,geom_drugs,True,batch6,-5.12064790725708,0.2884497046470642,2.1154847145080566,3.3737576007843018,2.494572877883911,0.8525878190994263,1.0,0.8454599976539612,0.7058823704719543,1.0,1.7565805912017822,0.0,0.0,4.535867214202881,0.0,0.0,0.2117294520139694,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1406541615724563,-5.12064790725708
WBHITXUPZPJNFQ-UHFFFAOYSA-O,WBHITXUPZPJNFQ,c1ccc(-c2ccccc2OCCC[NH+]2CCCCC2)cc1,geom_drugs,True,batch6,-4.34229850769043,0.2351789772510528,4.496830940246582,5.011984348297119,2.2294445037841797,1.0846165418624878,0.9751304388046264,0.9192217588424684,0.5,1.0,1.973649501800537,0.0,0.0006972743431106,7.304193496704102,0.0823315382003784,0.0940354987978935,0.2776480913162231,0.0,0.0,6.0,17.0,1.0,2.0,0.0,0.1405089199542999,-4.34229850769043
WBSYKFLPHFKFQT-UHFFFAOYSA-N,WBSYKFLPHFKFQT,Cn1nc(OC(=O)Nc2ccc(F)cc2)cc1C(F)(F)F,geom_drugs,True,batch6,-4.233427047729492,0.3264152407646179,0.5445319414138794,2.058277368545532,2.9807403087615967,0.8271827697753906,1.0,0.8170843124389648,0.761904776096344,0.0,2.3044803142547607,0.0,0.0286520477384328,3.0549778938293457,0.5423145294189453,0.0288030914962291,1.0,0.0,0.0,2.0,13.0,5.0,1.0,0.0,0.2611679434776306,-4.233427047729492
WBWZXEJWTHZRLM-UHFFFAOYSA-N,WBWZXEJWTHZRLM,CC(C)(C)NC(=S)NNC(=O)c1ccccc1Cl,geom_drugs,True,batch6,-6.0232014656066895,0.2689727246761322,0.694941520690918,2.024677038192749,3.001497745513916,0.8948530554771423,1.0,0.8292453289031982,0.8333333134651184,1.0,2.0416979789733887,0.0,0.0,1.622067928314209,0.4961020052433014,0.0,0.7535080313682556,0.0,0.0,4.0,13.0,4.0,1.0,0.0,0.301950067281723,-6.0232014656066895
WCDUYZDQIKUJFR-UHFFFAOYSA-N,WCDUYZDQIKUJFR,CC(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,geom_drugs,True,batch6,-5.262203216552734,0.265159547328949,4.034065246582031,4.828718662261963,2.1389639377593994,0.8210465908050537,0.8305364847183228,0.6460495591163635,0.5555555820465088,1.0,1.959223747253418,0.0,0.0,6.655515193939209,0.1583991050720214,0.0,0.5770765542984009,0.0,0.0,1.0,12.0,3.0,0.0,0.0,0.1245579347014427,-5.262203216552734
WCSJRRTXYVQWIC-UHFFFAOYSA-N,WCSJRRTXYVQWIC,S=C(NCc1ccc(Cl)cc1)NN1CCOCC1,geom_drugs,True,batch6,-5.591217994689941,0.2732954025268554,1.029106378555298,2.596604108810425,2.6924173831939697,0.8840430378913879,1.0,1.0,0.8333333134651184,1.0,1.9982664585113523,0.0,0.0,2.1976895332336426,0.8107907176017761,0.0,1.0,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.2340729832649231,-5.591217994689941
WDANBVWZPKYJKB-PLNGDYQASA-N,WDANBVWZPKYJKB,COc1ccc(Cl)cc1NC(=O)/C=C\C(=O)O,geom_drugs,True,batch6,-3.95965027809143,0.3116745054721832,3.614132642745972,4.443461894989014,1.7246906757354736,0.7512544989585876,0.80553138256073,0.4944573938846588,0.6470588445663452,1.0,2.006178140640259,0.0,0.0,3.957283735275269,0.2036426812410354,0.0,0.8057127594947815,0.0,0.0,0.0,7.0,5.0,4.0,0.2605000138282776,0.1361797153949737,-3.95965027809143
WDBUGSSNYZUZRS-UHFFFAOYSA-N,WDBUGSSNYZUZRS,CC(NC(=O)CN1CCOCC1)c1ccc(F)cc1,geom_drugs,True,batch6,-5.530546188354492,0.2800430655479431,0.6837531328201294,2.0356669425964355,3.3167121410369873,0.8920716643333435,1.0,1.0,0.8421052694320679,0.0,2.344944477081299,0.0,0.0,2.244663953781128,0.0948300138115882,0.0,0.5607404112815857,0.0,0.0,6.0,27.0,3.0,1.0,0.0,0.262691468000412,-5.530546188354492
WDDODNRGPOEYAM-UHFFFAOYSA-O,WDDODNRGPOEYAM,O=C(C[NH+]1CCCCCC1)Nc1ccc(F)c(F)c1,geom_drugs,True,batch6,-5.444894790649414,0.3124924302101135,0.1096891611814498,1.6870392560958862,3.3233888149261475,0.88355553150177,1.0,1.0,0.8421052694320679,0.0,2.355618953704834,0.0,0.0644260123372078,1.596780776977539,0.9569822549819946,0.1224981024861335,1.0,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1322541236877441,-5.444894790649414
WDGFOVRMNXEAMU-UHFFFAOYSA-N,WDGFOVRMNXEAMU,CCSC1=C(C#N)C(c2ccccc2C)CC(=O)N1,geom_drugs,True,batch6,-5.919627666473389,0.2617552876472473,3.654340982437134,4.566854953765869,2.069331169128418,0.9024516344070436,0.9822487831115724,0.7457547783851624,0.5789473652839661,1.0,1.663154125213623,0.0,0.0,4.958371162414551,0.3459960222244262,0.0,0.8638628125190735,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.3996991217136383,-5.919627666473389
WDPVXPDAYLASLR-ZHACJKMWSA-N,WDPVXPDAYLASLR,O=C(/C=C/c1ccccc1Cl)NC1CCCCC1,geom_drugs,True,batch6,-5.942098617553711,0.2718716859817505,2.888118267059326,3.3656704425811768,1.89889657497406,0.8874838948249817,1.0,0.9070757627487184,0.6666666865348816,1.0,1.958337903022766,0.0,0.0,4.496415138244629,0.2989140748977661,0.0,0.5131304860115051,0.0,0.0,7.0,15.0,2.0,1.0,0.0,0.176561176776886,-5.942098617553711
WEFAVDMFIBIUGY-UHFFFAOYSA-N,WEFAVDMFIBIUGY,CC1=NN(C(=O)c2ccccc2Cl)C(O)(c2ccccc2)C1,geom_drugs,True,batch6,-5.655208110809326,0.2477969825267791,3.3315279483795166,2.5010430812835693,1.9696820974349976,0.9821075201034546,1.0,0.85518878698349,0.6363636255264282,1.0,1.7320730686187744,0.0,0.0,1.5497270822525024,0.8049585223197937,0.0,0.7817672491073608,1.0,0.7564219832420349,8.0,14.0,4.0,1.0,0.0,0.3037739992141723,-5.655208110809326
WEGQBJREVMHCEB-UHFFFAOYSA-N,WEGQBJREVMHCEB,Cc1ccc(S(=O)(=O)Cc2csc(N)n2)cc1,geom_drugs,True,batch6,-6.42919397354126,0.3256474435329437,0.3802864253520965,1.6392333507537842,3.259970188140869,0.7953548431396484,1.0,0.8932783007621765,0.9411764740943908,1.0,1.7353990077972412,0.0,0.0,2.222842216491699,0.0,0.0,0.9467073678970336,0.0,0.0,4.0,16.0,4.0,0.0,0.2175000011920929,0.1560833156108856,-6.42919397354126
WEKTWUWLWLMTRG-UHFFFAOYSA-N,WEKTWUWLWLMTRG,CCc1nc2ccc(F)cc2c(C(=O)NC2CCCCC2C)c1C,geom_drugs,True,batch6,-4.832347393035889,0.2503766119480133,4.62418794631958,5.809095859527588,2.6213090419769287,1.1313835382461548,1.0,1.0,0.4583333432674408,0.0,2.197716474533081,0.0,0.0,5.336090087890625,0.098974272608757,0.0,0.8029242753982544,0.0,0.0,5.0,24.0,2.0,0.0,0.0,0.1381538957357406,-4.832347393035889
WENHWQURZXLMAE-UHFFFAOYSA-N,WENHWQURZXLMAE,Nc1ccc(C(CC(=O)O)n2cccc2)cc1,geom_drugs,True,batch6,-4.751197338104248,0.3417032659053802,3.160876750946045,2.36322283744812,2.0901284217834473,0.7702078819274902,0.9465764760971068,0.7716982960700989,0.5882353186607361,0.0,2.2416679859161377,0.0,0.0,3.068066358566284,0.5818518400192261,0.0,0.4072712659835815,0.0,0.0,11.0,15.0,2.0,4.0,0.0687500014901161,0.1517782360315323,-4.751197338104248
WEPVLRZTUKAVMY-UHFFFAOYSA-N,WEPVLRZTUKAVMY,O=C(NCc1ccccc1F)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,-6.534902572631836,0.3081417083740234,1.7167832851409912,3.1521999835968018,2.2574312686920166,0.8357849717140198,1.0,1.0,0.8500000238418579,0.0,2.3095221519470215,0.0,0.0,3.2940526008605957,0.0,0.0,0.5739700794219971,0.0,0.0,4.0,23.0,2.0,3.0,0.0,0.194347858428955,-6.534902572631836
WFDBJFPWRYJBMW-UHFFFAOYSA-N,WFDBJFPWRYJBMW,Cc1cccnc1NC(=O)C(C)Oc1ccccc1,geom_drugs,True,batch6,-5.202695369720459,0.2924148440361023,2.730147123336792,3.424103021621704,1.709844708442688,0.8641720414161682,1.0,0.9232904314994812,0.6842105388641357,0.0,2.183920383453369,0.0,0.0,4.085052967071533,0.1943321824073791,0.0,0.3348310887813568,0.0,0.0,8.0,19.0,4.0,2.0,0.0,0.1642922610044479,-5.202695369720459
WFECOQFZFNUSCB-UHFFFAOYSA-N,WFECOQFZFNUSCB,CCN1CCN(CC(=O)n2c3c(c4ccccc42)CC(C)CC3)CC1,geom_drugs,True,batch6,-4.800330638885498,0.2620451748371124,3.449131488800049,3.7699475288391113,1.386388659477234,1.206623673439026,1.0,1.0,0.5600000023841858,0.0,2.287954092025757,0.0,0.0266422145068645,0.6825677752494812,0.920592725276947,0.1299127787351608,1.0,0.0,0.0,8.0,27.0,4.0,1.0,0.0,0.1348065435886383,-4.800330638885498
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WJDNQCITOMEIGG-UHFFFAOYSA-N,WJDNQCITOMEIGG,O=C(Nc1nccs1)c1ccccc1[N+](=O)[O-],geom_drugs,True,batch6,-5.241076469421387,0.4033003449440002,2.065683364868164,3.653144359588623,2.3667032718658447,0.7093906998634338,1.0,0.6938678622245789,0.7647058963775635,0.0,2.253211975097656,0.0,0.0,1.7298136949539185,0.1716324537992477,0.0,0.7515906691551208,0.0,0.0,6.0,11.0,5.0,0.0,0.3490277826786041,0.5165861248970032,-5.241076469421387
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WKJPUTXQBJWGMW-UHFFFAOYSA-N,WKJPUTXQBJWGMW,O=C(NNc1cccc(Cl)n1)c1c(Cl)cccc1Cl,geom_drugs,True,batch6,-6.502344131469727,0.2842839956283569,2.0519065856933594,1.8383759260177612,3.175663709640503,0.860473096370697,1.0,0.9427480697631836,0.7368420958518982,1.0,1.8854275941848757,0.0,0.0,1.9153605699539185,0.2576991021633148,0.0,1.0,0.0,0.0,6.0,14.0,3.0,0.0,0.0,0.1598112285137176,-6.502344131469727
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WLOKPZHYRJKOHX-UHFFFAOYSA-N,WLOKPZHYRJKOHX,Cc1cc(N2CCN(C)CC2)n2cc(-c3ccc(F)cc3)nc2n1,geom_drugs,True,batch6,-5.618722438812256,0.2469824105501175,3.23637318611145,2.4551010131835938,2.4844717979431152,1.0645447969436646,0.9672352075576782,0.8442438840866089,0.5,0.0,2.194019556045532,0.0,0.0078231198713183,6.569831848144531,0.539705216884613,0.1337570250034332,0.9593703150749208,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.1240866780281066,-5.618722438812256
WLRLFBHJRFKXBO-UHFFFAOYSA-N,WLRLFBHJRFKXBO,CCCCNC(=S)NC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-4.667050838470459,0.2757517099380493,3.5783982276916504,3.537165641784668,1.057020902633667,0.9037132859230042,1.0,0.7757669687271118,0.6111111044883728,0.0,2.1010141372680664,0.0,0.0,4.02704381942749,0.4450530111789703,0.0,0.3615492880344391,0.0,0.0,8.0,17.0,3.0,1.0,0.0,0.2409946024417877,-4.667050838470459
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WOOOTZOPDGUAGF-UHFFFAOYSA-N,WOOOTZOPDGUAGF,Fc1ccc(Sc2ccccc2CNC2=NCCN2)cc1,geom_drugs,True,batch6,-4.765564918518066,0.2628702223300934,1.7692852020263672,2.6895294189453125,3.020540237426758,0.9571613073349,1.0,1.0,0.7142857313156128,0.0,2.1929264068603516,0.0,0.002497081644833,6.158197402954102,0.2861431837081909,0.0445228591561317,0.3914910852909088,0.0,0.0,4.0,23.0,1.0,0.0,0.0,0.4087600409984588,-4.765564918518066
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WOWZPBSQXDLQML-UHFFFAOYSA-N,WOWZPBSQXDLQML,O=C(CSCc1ccccc1F)NCc1ccccc1,geom_drugs,True,batch6,-5.955960273742676,0.2557844221591949,1.349921703338623,1.163395643234253,2.862847089767456,0.9380358457565308,1.0,1.0,0.75,1.0,1.847320318222046,0.0,0.0,2.1901352405548096,0.3966313004493713,0.0,0.7244064211845398,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.2511975467205047,-5.955960273742676
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WPIKJQNXQSBHPU-UHFFFAOYSA-N,WPIKJQNXQSBHPU,NNC(=O)c1ccccc1OCc1ccccc1,geom_drugs,True,batch6,-5.227412223815918,0.3029222786426544,3.7188024520874023,4.9267730712890625,2.621987581253052,0.8015483617782593,0.927312195301056,0.8714034557342529,0.5555555820465088,1.0,1.9836136102676392,0.0,0.0,7.762959957122803,0.0,0.0,0.226156398653984,0.0,0.0,5.0,17.0,1.0,0.0,0.0181249994784593,0.1650714725255966,-5.227412223815918
WPOJTXLSSOEZIR-UHFFFAOYSA-N,WPOJTXLSSOEZIR,Cc1noc(C)c1C(=O)Nc1ccc(Cl)cc1C(F)(F)F,geom_drugs,True,batch6,-5.692508220672607,0.2885560691356659,1.668484091758728,3.1931328773498535,2.5463449954986572,0.8772760033607483,1.0,1.0,0.8571428656578064,0.0,2.2343459129333496,0.0,0.0051737329922616,2.5507328510284424,0.0,0.0114974891766905,0.5486847162246704,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.4424381256103515,-5.692508220672607
WQYVSCOZKKSBGE-UHFFFAOYSA-N,WQYVSCOZKKSBGE,O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)o1,geom_drugs,True,batch6,-5.468997478485107,0.3030996322631836,3.4878063201904297,3.747918128967285,1.09898841381073,0.8278422951698303,1.0,0.7976417541503906,0.6666666865348816,1.0,2.0440289974212646,0.0,0.0,4.838083744049072,0.4165343642234802,0.0,0.563671886920929,0.0,0.0,9.0,16.0,3.0,0.0,0.0,0.1404761970043182,-5.468997478485107
WREDIYOABYIJMW-UHFFFAOYSA-N,WREDIYOABYIJMW,CC1=CC(=C(C#N)C#N)C=C(C)N1Cc1ccccc1,geom_drugs,True,batch6,-5.244739532470703,0.2860765159130096,3.444887161254883,3.5668177604675293,1.2905311584472656,0.9119426608085632,1.0,1.0,0.699999988079071,0.0,2.3437957763671875,0.0,0.0290375389158725,4.970848560333252,0.0,0.1271939277648925,1.0,0.0,0.0,5.0,25.0,1.0,0.0,0.0,0.2051918059587478,-5.244739532470703
WRHZTTISLCLBBE-OQLLNIDSSA-N,WRHZTTISLCLBBE,O=C(N/N=C/c1ccccn1)c1ccncc1,geom_drugs,True,batch6,-5.495257377624512,0.3264317810535431,4.135982036590576,4.625882625579834,1.0803887844085691,0.7257347702980042,0.7827182412147522,0.5722878575325012,0.529411792755127,1.0,2.057242631912231,0.0,0.0,5.966663837432861,0.2635483741760254,0.0,0.6077461242675781,0.0,0.0,2.0,11.0,3.0,0.0,0.0724000036716461,0.1370067149400711,-5.495257377624512
WRRPMKHYWNEDAR-UHFFFAOYSA-N,WRRPMKHYWNEDAR,N#Cc1cn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O,geom_drugs,True,batch6,-5.0760369300842285,0.3063880205154419,4.494930267333984,3.369014263153076,0.1935482621192932,0.7675125598907471,0.8086147904396057,0.5422756671905518,0.550000011920929,1.0,1.830754637718201,0.0,0.0156185766682028,4.718135833740234,0.8558236360549927,0.0277891363948583,1.0,0.0,0.0,6.0,8.0,4.0,0.0,0.2486666738986969,0.1597023159265518,-5.0760369300842285
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WSHHPNYAXLDUTG-UHFFFAOYSA-N,WSHHPNYAXLDUTG,CC(=O)Nc1ccc(N=Nc2ccccc2)cc1,geom_drugs,True,batch6,-5.152091979980469,0.3235051333904266,1.2769827842712402,2.9670889377593994,2.372521162033081,0.7982509136199951,1.0,0.7935730814933777,0.7222222089767456,1.0,1.9754668474197388,0.0,0.0,3.3157670497894287,0.7163002490997314,0.0,0.5873448848724365,1.0,0.4828923046588897,6.0,14.0,4.0,1.0,0.0,0.121580995619297,-5.152091979980469
WSIGIAPZQFPQJF-UHFFFAOYSA-N,WSIGIAPZQFPQJF,Clc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1Cl,geom_drugs,True,batch6,-6.2746405601501465,0.2683407962322235,2.9559426307678223,4.111325263977051,2.6877329349517822,1.0139927864074707,1.0,1.0,0.5909090638160706,1.0,1.8469915390014648,0.0,0.0531228147447109,4.282774448394775,0.0,0.1424304395914077,0.9297165274620056,0.0,0.0,4.0,21.0,1.0,2.0,0.0,0.1802372187376022,-6.2746405601501465
WSMLFFKXPIRZOB-UHFFFAOYSA-N,WSMLFFKXPIRZOB,COc1cc2c(cc1OC)C(c1ccccc1Br)NC(=O)C2,geom_drugs,True,batch6,-4.438227653503418,0.2553176879882812,3.751555204391479,3.908700704574585,1.360972881317139,1.0040143728256226,1.0,0.94516521692276,0.5454545617103577,0.0,2.192341566085815,0.0,0.0,6.437432765960693,0.1568669378757476,0.0,0.5810863375663757,0.0,0.0,9.0,18.0,2.0,2.0,0.0,0.2222929000854492,-4.438227653503418
WSPFNAFYKVQRIX-UHFFFAOYSA-N,WSPFNAFYKVQRIX,O=C(NNC1=Nc2cccc3cccc1c23)c1ccccc1Br,geom_drugs,True,batch6,-5.380441665649414,0.2574725151062011,2.446042776107788,3.81822657585144,2.2304089069366455,0.984602153301239,1.0,0.8706077933311462,0.6086956262588501,0.0,2.384695053100586,0.0,0.0,2.58960485458374,0.8354493975639343,0.0,0.6806159019470215,0.0,0.0,8.0,14.0,4.0,0.0,0.0,0.1557418256998062,-5.380441665649414
WSQKMSDKNFZDNH-UHFFFAOYSA-N,WSQKMSDKNFZDNH,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1,geom_drugs,True,batch6,-4.07672119140625,0.2312687039375305,4.5831685066223145,4.9124956130981445,1.0414222478866575,0.785204291343689,0.5517774224281311,0.3209904432296753,0.3888888955116272,0.0,2.2016496658325195,0.0,0.0,4.175117492675781,0.2361390590667724,0.0,0.8204165697097778,0.0,0.0,1.0,5.0,3.0,3.0,0.2924999892711639,0.140834704041481,-4.07672119140625
WSSJONWNBBTCMG-UHFFFAOYSA-N,WSSJONWNBBTCMG,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,geom_drugs,True,batch6,-5.71863317489624,0.2755104601383209,1.5693359375,2.9770689010620117,2.7141034603118896,0.9270824193954468,1.0,1.0,0.7368420958518982,0.0,2.216031312942505,0.0,0.0154491327702999,1.915772080421448,0.1001797169446945,0.046665746718645,0.5635205507278442,0.0,0.0,1.0,21.0,3.0,1.0,0.0,0.1559123247861862,-5.71863317489624
WSUOATOSPAHMLQ-UHFFFAOYSA-N,WSUOATOSPAHMLQ,CC1c2ccccc2N(NC(=O)Cc2ccccc2)C1C,geom_drugs,True,batch6,-5.706125736236572,0.248192474246025,3.1659185886383057,3.831023931503296,1.7907578945159912,0.979182779788971,1.0,0.9711086750030518,0.6190476417541504,1.0,2.0143444538116455,0.0,0.0,3.554710149765014,0.0,0.0,0.2860504686832428,0.0,0.0,3.0,18.0,3.0,0.0,0.0,0.1919702291488647,-5.706125736236572
WSVFEOHQXPNLFW-LFIBNONCSA-N,WSVFEOHQXPNLFW,CC1(C)CC(=O)/C(=N/Nc2ccc(Cl)cc2)CO1,geom_drugs,True,batch6,-6.084395885467529,0.3016662001609802,2.688566207885742,3.5661158561706543,1.6881970167160034,0.8467956781387329,1.0,0.8495286703109741,0.6666666865348816,0.0,2.3192386627197266,0.0,0.0,2.7424471378326416,0.7096978425979614,0.0,1.0,0.0,0.0,7.0,18.0,4.0,1.0,0.0,0.162761703133583,-6.084395885467529
WTCBIBFMKSWYCN-UHFFFAOYSA-N,WTCBIBFMKSWYCN,FC(F)(F)c1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1,geom_drugs,True,batch6,-5.982954025268555,0.2505965530872345,3.2501494884490967,4.2922892570495605,2.8161511421203613,1.1115412712097168,1.0,1.0,0.6000000238418579,0.0,2.2006099224090576,0.0,1.2911885960420477e-07,9.72812271118164,0.0434873402118682,0.0109404362738132,0.6869860291481018,0.0,0.0,3.0,23.0,3.0,1.0,0.0,0.2053838670253753,-5.982954025268555
WTJCHZPEHFPZBV-CAOOACKPSA-N,WTJCHZPEHFPZBV,O/N=C/c1cc(Cl)ccc1OCc1ccccc1Cl,geom_drugs,True,batch6,-5.822910785675049,0.2800495326519012,3.714139223098755,3.953916311264038,1.1262848377227783,0.8711397647857666,1.0,0.9589627385139464,0.5789473652839661,1.0,1.7644894123077393,0.0,0.0022412710823118,6.930721759796143,0.1310111135244369,0.1454396992921829,1.0,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.1533776074647903,-5.822910785675049
WTJDIXPHKATLQB-UHFFFAOYSA-O,WTJDIXPHKATLQB,Cc1cc(Br)cc(C)c1OCCCC[NH+](C)C,geom_drugs,True,batch6,-5.6961989402771,0.2712659537792206,0.9318879246711732,2.2492120265960693,3.1544859409332275,0.9375197291374208,1.0,1.0,0.8235294222831726,0.0,2.1176135540008545,0.0,0.0119083430618047,5.854422092437744,0.0,0.1386393457651138,1.0,0.0,0.0,5.0,28.0,1.0,1.0,0.0,0.2123239785432815,-5.6961989402771
WTLANBVSNIKLQJ-UHFFFAOYSA-O,WTLANBVSNIKLQJ,C=CCc1c(C)nc2c(C)cccc2c1SC(=N)[NH3+],geom_drugs,True,batch6,-4.532951831817627,0.2670984864234924,3.642784833908081,4.534737586975098,1.9657715559005735,0.9212043285369872,0.9807174205780028,0.8932783007621765,0.5789473652839661,0.0,2.190439224243164,0.0,0.0038239299319684,6.60987663269043,0.0,0.139943778514862,0.1112589761614799,0.0,0.0,7.0,15.0,1.0,0.0,0.0243333335965871,0.1243850439786911,-4.532951831817627
WTNNVTKVXWFDNQ-UHFFFAOYSA-N,WTNNVTKVXWFDNQ,O=C(NCC1CCCCC1)c1cc(Br)ccc1Cl,geom_drugs,True,batch6,-5.6198225021362305,0.2719672322273254,0.254155695438385,1.987821578979492,3.2393248081207275,0.9152688384056092,1.0,1.0,0.8888888955116272,0.0,2.3627500534057617,0.0,0.0,2.9367785453796387,0.0,0.0,0.6692991256713867,0.0,0.0,8.0,26.0,2.0,1.0,0.0,0.1817811876535415,-5.6198225021362305
WTOMJIJRSMZRED-UHFFFAOYSA-N,WTOMJIJRSMZRED,CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)N1CCOCC1)(C2)C3,geom_drugs,True,batch6,-3.056919574737549,0.1406473517417907,6.006682872772217,7.036629676818848,3.008908271789551,1.197161316871643,0.6022999882698059,0.6022999882698059,0.2083333283662796,1.0,1.978439688682556,0.0,0.0,7.446750164031982,0.0,0.0,0.7261191606521606,0.0,0.0,1.0,14.0,0.0,0.0,0.0,0.21172796189785,-3.056919574737549
WTWTXGRZMUQXMJ-UHFFFAOYSA-N,WTWTXGRZMUQXMJ,O=C(Nc1ccc2c(c1)CCC2)Nc1ccccc1Cl,geom_drugs,True,batch6,-6.210606575012207,0.2716328501701355,2.7878639698028564,3.746205568313598,2.4725191593170166,0.9071254730224608,1.0,0.9711086750030518,0.6499999761581421,1.0,2.084350824356079,0.0,0.0156593583524227,4.344815254211426,0.2723877429962158,0.0434610955417156,0.6445959210395813,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1948958039283752,-6.210606575012207
WUFRQNTUVKVLBK-UHFFFAOYSA-N,WUFRQNTUVKVLBK,NCC(O)CN(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,-5.422919273376465,0.3317766189575195,3.465214252471924,4.318848609924316,1.8925158977508545,0.85602867603302,1.0,0.94516521692276,0.6111111044883728,1.0,1.818306565284729,0.0,0.1003888770937919,4.459991931915283,0.650871217250824,0.149298295378685,1.0,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1889682114124298,-5.422919273376465
WUFWCBQCHDRQOT-UHFFFAOYSA-N,WUFWCBQCHDRQOT,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1Cl,geom_drugs,True,batch6,-5.55414342880249,0.2901580333709717,3.250648260116577,4.291322708129883,1.8241201639175415,0.8687885403633118,1.0,0.7935730814933777,0.6499999761581421,0.0,2.1062049865722656,0.0,0.0,4.471764087677002,0.3185401260852813,0.0,0.6830990314483643,0.0,0.0,4.0,14.0,4.0,3.0,0.0,0.1413884162902832,-5.55414342880249
WULCKMSMQDDXRS-UHFFFAOYSA-N,WULCKMSMQDDXRS,CC12CCCCC1c1ccccc1C(=NCC(=O)O)N2,geom_drugs,True,batch6,-4.390807151794434,0.2570979297161102,5.060567378997803,4.539580345153809,0.4150407910346985,0.9288315176963806,0.7375573515892029,0.676061749458313,0.3499999940395355,1.0,1.9549565315246584,0.0,0.1435942351818084,3.431710958480835,0.7586971521377563,0.1455346196889877,1.0,1.0,0.714966356754303,7.0,15.0,1.0,2.0,0.0070416666567325,0.1962889283895492,-4.390807151794434
WULYFCVBBFMVAM-UHFFFAOYSA-N,WULYFCVBBFMVAM,Cc1cccc(N2CCN(C(=O)c3cccs3)CC2)c1C,geom_drugs,True,batch6,-6.1300740242004395,0.2880526781082153,2.8319172859191895,3.7882256507873535,1.864701509475708,1.0035269260406494,1.0,1.0,0.6666666865348816,0.0,2.3519792556762695,0.0,0.0726405903697013,3.881891012191773,0.5504949688911438,0.0815949738025665,1.0,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.2290887087583542,-6.1300740242004395
WUMSGBCXWWUVAN-UHFFFAOYSA-N,WUMSGBCXWWUVAN,Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,geom_drugs,True,batch6,-4.533847332000732,0.2463317066431045,4.401086330413818,3.809251070022583,0.5384455919265747,0.919799268245697,0.9029000997543336,0.6979365348815918,0.4761904776096344,0.0,2.55804181098938,0.0,0.0,5.083877086639404,0.2243579179048538,0.0,0.7300623655319214,0.0,0.0,5.0,14.0,2.0,1.0,0.0432000011205673,0.130516767501831,-4.533847332000732
WUNAJGMOBYBNBH-UHFFFAOYSA-N,WUNAJGMOBYBNBH,O=C(NCCc1ccccn1)c1cncc(Br)c1,geom_drugs,True,batch6,-5.307743072509766,0.3108510673046112,1.8063597679138184,2.8084511756896973,3.1545116901397705,0.8313978314399719,1.0,0.8714034557342529,0.6666666865348816,0.0,2.103569746017456,0.0,0.0,3.784710168838501,0.0,0.0,0.7056974768638611,0.0,0.0,3.0,17.0,3.0,0.0,0.0,0.1707197725772857,-5.307743072509766
WUQGIMAERBVRGJ-UHFFFAOYSA-N,WUQGIMAERBVRGJ,COc1cccc(-n2sc3c(c2=S)-c2cc(OC)ccc2NC3(C)C)c1,geom_drugs,True,batch6,-4.036901473999023,0.2257913500070572,5.621541976928711,4.671833038330078,0.6648014187812805,1.200430154800415,0.9029000997543336,0.6979365348815918,0.3846153914928436,0.0,2.287468910217285,0.0,0.0,8.742128372192383,0.5800134539604187,0.0,0.1554053425788879,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.1356897801160812,-4.036901473999023
WVGNFEXDCBBELR-UHFFFAOYSA-O,WVGNFEXDCBBELR,O=C(C1CCC1)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch6,-5.977027893066406,0.2997927367687225,3.28381085395813,4.067627906799316,1.650762677192688,0.9426236748695374,1.0,1.0,0.6315789222717285,0.0,2.3261799812316895,0.0,0.0779256224632263,4.775296688079834,0.3998074829578399,0.1449146121740341,0.790616512298584,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.2061121314764022,-5.977027893066406
WVWRSQSFKCTBSW-UHFFFAOYSA-O,WVWRSQSFKCTBSW,Brc1ccccc1OCC[NH2+]Cc1ccccc1,geom_drugs,True,batch6,-5.516738414764404,0.2775358855724334,2.304314136505127,3.6033663749694824,2.5817582607269287,0.892903208732605,1.0,0.9006199240684509,0.6111111044883728,1.0,1.8334881067276,0.0,0.0173685401678085,5.592676162719727,0.0,0.1453336924314499,0.4364584982395172,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.1323282271623611,-5.516738414764404
WWAXKLJSSFSNAT-UHFFFAOYSA-O,WWAXKLJSSFSNAT,CCCCCCCN1C2=NCC[NH+]2c2ccccc21,geom_drugs,True,batch6,-5.153930187225342,0.265248030424118,4.025301456451416,3.0093019008636475,1.621094822883606,0.947240114212036,1.0,1.0,0.5263158082962036,1.0,2.0745816230773926,0.0,0.0256177559494972,4.845945835113525,0.6099573969841003,0.0504291914403438,0.5748665928840637,0.0,0.0,6.0,25.0,1.0,0.0,0.0,0.1890996247529983,-5.153930187225342
WWBBOSVAOCWWTB-UHFFFAOYSA-N,WWBBOSVAOCWWTB,CC(C)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,geom_drugs,True,batch6,-5.3068342208862305,0.2907247543334961,2.97005844116211,3.9847300052642822,2.0867626667022705,0.867612898349762,1.0,1.0,0.6842105388641357,0.0,2.4099645614624023,0.0,0.0,6.894558429718018,0.2925130128860473,0.0,0.7308148741722107,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1362999677658081,-5.3068342208862305
WWCYIHPKOXDRJX-UHFFFAOYSA-N,WWCYIHPKOXDRJX,CCCCCC(=O)Nc1cccc2ccccc12,geom_drugs,True,batch6,-4.731298446655273,0.2916061878204345,3.156728744506836,4.016286849975586,2.006350517272949,0.8658064603805542,1.0,1.0,0.6666666865348816,0.0,2.403611898422241,0.0,0.0,2.3060882091522217,0.8709371089935303,0.0,0.9499092698097228,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1997680962085724,-4.731298446655273
WWIYDYKMHCBXHB-UHFFFAOYSA-O,WWIYDYKMHCBXHB,CCOc1ccc(Oc2ccc(Cl)cc2[NH3+])cc1,geom_drugs,True,batch6,-5.781762599945068,0.2918451428413391,1.5157734155654907,2.851447582244873,2.963966131210327,0.8464803099632263,1.0,1.0,0.7777777910232544,1.0,1.7163406610488892,0.0,0.0,5.5182647705078125,0.0698730871081352,0.0,0.2869174480438232,0.0,0.0,3.0,20.0,3.0,3.0,0.0,0.1381079852581024,-5.781762599945068
WWMBCTJTJQTNDI-UHFFFAOYSA-N,WWMBCTJTJQTNDI,CC1CCC2=NN(C(=O)c3ccco3)C(O)(C(F)(F)F)C2C1,geom_drugs,True,batch6,-7.297474384307861,0.276155024766922,0.1318981647491455,1.7374905347824097,3.4114983081817627,0.9210035800933838,1.0,1.0,0.9545454382896424,0.0,2.249613046646118,0.0,0.0131082376465201,2.6163110733032227,0.0,0.028547266498208,0.1536853909492492,0.0,0.0,6.0,25.0,5.0,1.0,0.1006666645407676,0.1198244243860244,-7.297474384307861
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XOSPXRLQTIAABT-UHFFFAOYSA-N,XOSPXRLQTIAABT,COc1ccc(NC(=O)Cc2ccccc2F)cn1,geom_drugs,True,batch6,-5.660784721374512,0.3161633610725403,2.187310695648194,1.3999390602111816,2.460002899169922,0.8231111168861389,1.0,1.0,0.7368420958518982,0.0,2.337132692337036,0.0,0.0,1.3334518671035769,0.7201588749885559,0.0,1.0,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.3198764622211456,-5.660784721374512
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XPTOICWFMXFHDB-UHFFFAOYSA-N,XPTOICWFMXFHDB,Fc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch6,-6.39001989364624,0.2635262608528137,2.827233076095581,4.2931599617004395,2.5601279735565186,0.9103369116783142,1.0,0.918005645275116,0.6666666865348816,1.0,1.8847118616104128,0.0,0.0,9.165115356445312,0.0,0.0,0.69687819480896,0.0,0.0,3.0,16.0,2.0,2.0,0.0,0.3206522464752197,-6.39001989364624
XPVPZZNYUPSRMM-UHFFFAOYSA-N,XPVPZZNYUPSRMM,NC(=O)c1ccccc1NC(=O)C1CCCO1,geom_drugs,True,batch6,-5.996471881866455,0.3283174932003021,3.342460870742798,2.6994729042053223,1.787835717201233,0.7546666860580444,0.9231365323066713,0.6979365348815918,0.5882353186607361,2.0,1.7859876155853271,0.0,0.0,2.0712482929229736,0.503467321395874,0.0,0.4354077577590942,0.0,0.0,4.0,13.0,3.0,3.0,0.2142000049352646,0.2168091088533401,-5.996471881866455
XPZCULVCKWTPTD-UHFFFAOYSA-N,XPZCULVCKWTPTD,CCC(C)c1ccc(NC(=O)c2ccco2)cc1,geom_drugs,True,batch6,-5.138548374176025,0.3031086325645447,1.8972599506378176,3.4274673461914062,2.804180383682251,0.8442723751068115,1.0,1.0,0.7222222089767456,0.0,2.224064588546753,0.0,0.0,4.936520099639893,0.2087055444717407,0.0,0.8059337735176086,0.0,0.0,7.0,23.0,2.0,1.0,0.0,0.1443441957235336,-5.138548374176025
XQERMXLRGZVATK-UHFFFAOYSA-N,XQERMXLRGZVATK,N#CCC(=O)NCC1(c2ccccc2)CCCC1,geom_drugs,True,batch6,-5.734029293060303,0.2939467430114746,1.1024534702301023,2.531618595123291,2.861194133758545,0.8611326217651367,1.0,1.0,0.8888888955116272,0.0,2.3323817253112793,0.0,0.0,2.353015661239624,0.1881877928972244,0.0,0.6105514764785767,0.0,0.0,8.0,27.0,3.0,1.0,0.0,0.2358604520559311,-5.734029293060303
XQICUDKBJNDWLK-NWDGAFQWSA-N,XQICUDKBJNDWLK,O=C([C@H](O)c1ccccc1)N1CCC[C@H]1CO,geom_drugs,True,batch6,-6.790111541748047,0.3269306719303131,1.5828880071640017,1.329060196876526,2.7042500972747803,0.7936344146728516,1.0,1.0,0.8823529481887817,1.0,1.781621336936951,0.0,0.0,1.4547758102416992,0.714151918888092,0.0,0.8487376570701599,1.0,0.90716814994812,8.0,21.0,3.0,3.0,0.0096249999478459,0.257748931646347,-6.790111541748047
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XQWFJBBYHLPXSH-UHFFFAOYSA-N,XQWFJBBYHLPXSH,CSc1nc2c(c(-c3ccc(O)cc3)c1C#N)CCC2,geom_drugs,True,batch6,-3.826613187789917,0.1823847889900207,5.101234436035156,5.310586929321289,1.25446355342865,0.904917538166046,0.6281965374946594,0.5463443398475647,0.3499999940395355,0.0,2.281531810760498,0.0,0.0,2.243982315063477,0.0,0.0,1.0,0.0,0.0,2.0,10.0,1.0,1.0,0.0,0.1580781787633896,-3.826613187789917
XRGAGOUEQDWGRB-UHFFFAOYSA-N,XRGAGOUEQDWGRB,Cc1[nH][nH]c(=O)c1C=NCc1ccc(Cl)cc1,geom_drugs,True,batch6,-6.620472431182861,0.3645890057086944,1.7362486124038696,3.0664477348327637,2.3085103034973145,0.7798996567726135,1.0,1.0,0.8235294222831726,1.0,1.623138666152954,0.0,0.0603563860058784,3.735635757446289,0.0,0.1296891421079635,0.0335630550980567,0.0,0.0,5.0,23.0,1.0,1.0,0.0042083333246409,0.1305735260248184,-6.620472431182861
XRGUCZQJNYDYCA-UHFFFAOYSA-N,XRGUCZQJNYDYCA,CCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12,geom_drugs,True,batch6,-6.0828704833984375,0.2856044471263885,3.204671621322632,4.275391101837158,2.542511224746704,0.8786810040473938,1.0,1.0,0.699999988079071,0.0,2.33150053024292,0.0,0.0,7.599354267120361,0.1488952338695526,0.0,0.4239502847194671,0.0,0.0,7.0,20.0,2.0,0.0,0.0,0.1571732461452484,-6.0828704833984375
XRIJAXSSCKSOBT-UHFFFAOYSA-N,XRIJAXSSCKSOBT,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)co1,geom_drugs,True,batch6,-5.722350597381592,0.3156610131263733,2.923402786254883,4.099193096160889,1.9607564210891724,0.8091469407081604,1.0,0.8454599976539612,0.6842105388641357,1.0,2.098620891571045,0.0,0.0,4.974837303161621,0.3024095892906189,0.0,0.7994371652603149,0.0,0.0,4.0,15.0,4.0,3.0,0.0093333330005407,0.1139869317412376,-5.722350597381592
XRMAAVNEDRGJKQ-UHFFFAOYSA-N,XRMAAVNEDRGJKQ,S=C(Nc1ccc2nsnc2c1)N1CCCCCC1,geom_drugs,True,batch6,-4.527959823608398,0.2468353360891342,3.350151538848877,3.52728271484375,1.1505671739578247,0.9095053672790528,0.8921522498130798,0.59416264295578,0.5789473652839661,0.0,2.1286420822143555,0.0,0.0,4.913174629211426,0.3751123249530792,0.0,0.1317830085754394,0.0,0.0,7.0,10.0,3.0,2.0,0.0,0.1674635559320449,-4.527959823608398
XROONOXJOKWDQA-UHFFFAOYSA-N,XROONOXJOKWDQA,O=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCCC2)c1,geom_drugs,True,batch6,-5.954463005065918,0.3089838922023773,1.268842339515686,2.504647731781006,3.2694880962371826,0.8344085812568665,1.0,1.0,0.8333333134651184,0.0,2.39408016204834,0.0,0.0,5.072307586669922,0.1786911636590957,0.0,0.8546103239059448,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.5675199627876282,-5.954463005065918
XROOSWMTRFPMKA-UHFFFAOYSA-N,XROOSWMTRFPMKA,CCS(=O)(=O)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch6,-6.319820880889893,0.3089838922023773,2.304835319519043,3.6881563663482666,2.6137478351593018,0.8344085812568665,1.0,0.8795408606529236,0.7058823704719543,0.0,2.406442642211914,0.0,0.0,1.827589988708496,0.2866947650909424,0.0,0.9108829498291016,0.0,0.0,2.0,21.0,4.0,1.0,0.0,0.161272332072258,-6.319820880889893
XRUPTSSFXPQPKG-UHFFFAOYSA-N,XRUPTSSFXPQPKG,COc1ccccc1NC(=S)NCc1ccccc1,geom_drugs,True,batch6,-5.565927982330322,0.2782821655273437,2.4951932430267334,3.117758274078369,1.6223028898239136,0.8966881632804871,1.0,0.9192217588424684,0.7368420958518982,0.0,2.310443162918091,0.0,0.0,3.291790246963501,0.46759694814682,0.0,0.7301440238952637,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1864089369773864,-5.565927982330322
XRVFNSGNRHTPDJ-UHFFFAOYSA-N,XRVFNSGNRHTPDJ,S=C(NCc1ccc(Cl)cc1)NC1CCCCC1,geom_drugs,True,batch6,-5.9911112785339355,0.2594729363918304,2.0273208618164062,3.1835381984710693,2.211238145828247,0.9237563014030457,1.0,0.9589627385139464,0.7222222089767456,1.0,1.9767136573791504,0.0,0.0,3.4891910552978516,0.0,0.0,0.4464573860168457,0.0,0.0,7.0,18.0,2.0,2.0,0.0,0.2257511466741562,-5.9911112785339355
XSCFBUZHNYWVJO-UHFFFAOYSA-N,XSCFBUZHNYWVJO,O=S(=O)(NC1CCCCC1)c1ccc(F)c2ccccc12,geom_drugs,True,batch6,-4.50693941116333,0.2508561313152313,4.365759372711182,4.6835808753967285,0.9445723295211792,0.96209317445755,1.0,0.8017104268074036,0.4761904776096344,1.0,2.038294553756714,0.0,0.0,4.556212902069092,0.4256211817264557,0.0,0.4279563426971435,0.0,0.0,6.0,18.0,2.0,0.0,0.0,0.1405936181545257,-4.50693941116333
XSFNCKOOZRETBI-UHFFFAOYSA-N,XSFNCKOOZRETBI,CNC(=O)COC(=O)c1cc2c(s1)CCCC2,geom_drugs,True,batch6,-5.770183563232422,0.344902366399765,1.3293230533599854,2.7310590744018555,2.99448823928833,0.7987670302391052,1.0,0.7935730814933777,0.8235294222831726,0.0,2.248905897140503,0.0,0.0261702425777912,1.7124749422073364,0.3904984295368194,0.0455042496323585,0.8359065651893616,1.0,0.7660930752754211,5.0,14.0,4.0,2.0,0.0,0.1299730092287063,-5.770183563232422
XSLJUWKAWXHLAY-UHFFFAOYSA-N,XSLJUWKAWXHLAY,Cn1c(CC(=O)Nc2ccccc2)n[nH]c1=S,geom_drugs,True,batch6,-5.880181312561035,0.345903068780899,2.5233309268951416,3.2862627506256104,1.9348578453063965,0.7691469788551331,1.0,0.5722878575325012,0.7058823704719543,1.0,1.905259132385254,0.0,0.0,3.5428946018218994,0.4300585091114044,0.0,0.8790483474731445,0.0,0.0,4.0,11.0,5.0,2.0,0.0451666675508022,0.1403177231550216,-5.880181312561035
XSMAZJJEXHOQHN-UHFFFAOYSA-N,XSMAZJJEXHOQHN,Cc1cc(C)c(S(=O)(=O)c2cccc(Cl)c2)c(=O)[nH]1,geom_drugs,True,batch6,-4.39736795425415,0.2404264360666275,4.044410228729248,2.881813287734986,1.272020936012268,0.8657777905464172,0.7952245473861694,0.7076653242111206,0.4736842215061188,0.0,2.28493070602417,0.0,0.0,4.041358470916748,0.8433288931846619,0.0,1.0,1.0,0.3575261533260345,7.0,11.0,0.0,1.0,0.0,0.1515051275491714,-4.39736795425415
XSTRSHVVFZMLFQ-CAOOACKPSA-N,XSTRSHVVFZMLFQ,O/N=C/c1ccc(OCc2ccccc2F)c(Cl)c1,geom_drugs,True,batch6,-6.538609981536865,0.305623859167099,0.6648263335227966,2.1486568450927734,3.2261219024658203,0.8402293920516968,1.0,1.0,0.8421052694320679,0.0,2.365189552307129,0.0,0.0003385548188816,7.826019763946533,0.0,0.1426070034503936,0.6229676008224487,0.0,0.0,11.0,22.0,1.0,1.0,0.0,0.3629974126815796,-6.538609981536865
XSVMFMHYUFZWBK-NSHDSACASA-N,XSVMFMHYUFZWBK,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,geom_drugs,True,batch6,-4.682464599609375,0.3013006746768951,1.6974738836288452,1.4403332471847534,3.0582072734832764,0.9113118052482604,1.0,1.0,0.7222222089767456,0.0,2.16430401802063,0.0,0.0624202713370323,2.0848095417022705,0.3420527279376983,0.085183061659336,0.2730197310447693,0.0,0.0,4.0,21.0,3.0,3.0,0.0,0.1828571259975433,-4.682464599609375
XSVMFMHYUFZWBK-UHFFFAOYSA-N,XSVMFMHYUFZWBK,CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1,geom_drugs,True,batch6,-4.682464599609375,0.3013836443424225,1.6974738836288452,1.4403332471847534,3.0582072734832764,0.9110537767410278,1.0,1.0,0.7222222089767456,0.0,2.16430401802063,0.0,0.0624202713370323,2.0848095417022705,0.3420527279376983,0.085183061659336,0.2730197310447693,0.0,0.0,4.0,21.0,3.0,3.0,0.0,0.1828571259975433,-4.682464599609375
XTEMJVQAQYXBCO-UHFFFAOYSA-N,XTEMJVQAQYXBCO,C=CCC1CCCCC12NC(=O)N(c1ccccc1)N2,geom_drugs,True,batch6,-5.862833499908447,0.2736828029155731,3.1032540798187256,3.5992112159729004,1.447319269180298,0.945577085018158,1.0,0.8454599976539612,0.6499999761581421,0.0,2.203300952911377,0.0,0.0213487483561038,3.520355463027954,0.0,0.0438071563839912,0.6364809274673462,0.0,0.0,5.0,16.0,4.0,1.0,0.0,0.2982304990291595,-5.862833499908447
XTMBPMXXWSROEI-UHFFFAOYSA-N,XTMBPMXXWSROEI,CCc1cccc(C)c1NC(=O)N(C)C1CCCCC1,geom_drugs,True,batch6,-5.4866485595703125,0.2660683095455169,1.4425822496414185,1.3200398683547974,2.807826280593872,1.014164924621582,1.0,1.0,0.8999999761581421,0.0,2.2479093074798584,0.0,0.0258817877620458,1.7923648357391355,0.4690608084201813,0.0424742810428142,0.7394523024559021,1.0,0.7851595282554626,16.0,34.0,3.0,2.0,0.0,0.2312852442264557,-5.4866485595703125
XTMPCNRNWDDESY-UHFFFAOYSA-N,XTMPCNRNWDDESY,O=C(CCSc1ccccc1)NC1CCCC1,geom_drugs,True,batch6,-5.514476299285889,0.2938006520271301,1.1951380968093872,1.495335340499878,2.596113920211792,0.8614193797111511,1.0,1.0,0.8235294222831726,0.0,2.285069227218628,0.0,0.0,1.568892002105713,0.714330792427063,0.0,1.0,0.0,0.0,11.0,22.0,2.0,1.0,0.0,0.1520056873559951,-5.514476299285889
XTMPLDQFXNKWOL-UHFFFAOYSA-N,XTMPLDQFXNKWOL,CSc1ccccc1NC(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch6,-6.135977745056152,0.2796761989593506,1.5929104089736938,3.230478286743164,2.6456682682037354,0.8911827802658081,1.0,0.94516521692276,0.7368420958518982,1.0,2.046354293823242,0.0,0.0206334050744771,3.418570041656494,0.0,0.0417626202106475,0.5486717224121094,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.2247253954410553,-6.135977745056152
XTMXKDRGJKFRQL-UHFFFAOYSA-N,XTMXKDRGJKFRQL,Nc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1,geom_drugs,True,batch6,-6.5155720710754395,0.3858952224254608,1.6136466264724731,3.0668294429779053,2.531029462814331,0.719139814376831,1.0,1.0,0.8235294222831726,1.0,2.021232843399048,0.0,0.0,4.365273952484131,0.4574187695980072,0.0,0.8531137108802795,0.0,0.0,2.0,19.0,2.0,2.0,0.1225999966263771,0.2086939960718155,-6.5155720710754395
XTNZCJYQMATSAZ-UHFFFAOYSA-N,XTNZCJYQMATSAZ,O=C(CNc1ccccc1)NNC1=NCCC1,geom_drugs,True,batch6,-5.40731143951416,0.3666613101959228,1.528491735458374,2.7085256576538086,3.0661263465881348,0.7853763699531555,1.0,0.7976417541503906,0.7058823704719543,0.0,2.199559450149536,0.0,0.0521535091102123,5.422250747680664,0.3273875117301941,0.1792517304420471,0.6647909283638,0.0,0.0,2.0,16.0,4.0,1.0,0.0736000016331672,0.1306809782981872,-5.40731143951416
XTSGXPHQXBFAIK-UHFFFAOYSA-N,XTSGXPHQXBFAIK,Cc1ccc(NC(=O)C2(c3cccs3)CCOCC2)cc1C,geom_drugs,True,batch6,-5.1627583503723145,0.2521722912788391,3.4213297367095947,3.6915535926818848,1.2720500230789185,1.051125407218933,1.0,0.9970521926879884,0.5454545617103577,0.0,2.1630115509033203,0.0,0.0,4.513329982757568,0.310604840517044,0.0,0.2770688235759735,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1177168488502502,-5.1627583503723145
XUAZDDKUQXFIIH-UHFFFAOYSA-N,XUAZDDKUQXFIIH,CCc1cccc(C)c1NC(=S)NCc1cccn1C,geom_drugs,True,batch6,-5.85041618347168,0.2565506398677826,2.3981082439422607,3.1533238887786865,1.875774621963501,0.9922294020652772,1.0,1.0,0.75,0.0,2.1803510189056396,0.0,0.0,3.148181200027466,0.0,0.0,0.6207314729690552,0.0,0.0,9.0,22.0,3.0,3.0,0.0,0.2060726881027221,-5.85041618347168
XUBANFJPYBUTLS-UHFFFAOYSA-N,XUBANFJPYBUTLS,O=C(Nc1ccc(F)cc1)NC1CCCc2ccccc21,geom_drugs,True,batch6,-5.351757049560547,0.2767083048820495,2.332193374633789,3.428067445755005,2.063528299331665,0.9301505088806152,1.0,0.9698926210403442,0.6666666865348816,0.0,2.2975871562957764,0.0,0.019918218255043,3.7689263820648193,0.2318579405546188,0.0431939885020256,0.510820209980011,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.2011974602937698,-5.351757049560547
XUBJEDZHBUPBKL-CYBMUJFWSA-N,XUBJEDZHBUPBKL,CN(C)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,geom_drugs,True,batch6,-3.92313814163208,0.2486566752195358,4.965373516082764,4.723807334899902,0.2477778792381286,1.0805160999298096,0.9587356448173524,0.7279486656188965,0.409090906381607,1.0,1.8796426057815552,0.0,0.0395347774028778,1.7173441648483276,0.1615793108940124,0.1369882225990295,1.0,0.0,0.0,8.0,17.0,3.0,2.0,0.0,0.1378107070922851,-3.92313814163208
XUCBUVYVYSGRRX-UHFFFAOYSA-N,XUCBUVYVYSGRRX,CCOC(=O)N1CCC2(O)CCCCC2C1c1ccc(F)cc1,geom_drugs,True,batch6,-4.9969868659973145,0.2659891247749328,2.836806058883667,2.239187240600586,2.51693058013916,1.0757275819778442,1.0,1.0,0.739130437374115,0.0,2.2058680057525635,0.0,0.0326230712234973,2.229386568069458,0.523349940776825,0.0412867777049541,1.0,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.6793748736381531,-4.9969868659973145
XUENYOKDEBSVPF-UHFFFAOYSA-N,XUENYOKDEBSVPF,Cc1ccc2[nH]cc(C(=O)CN3CCOCC3)c2c1,geom_drugs,True,batch6,-5.871237277984619,0.2777212560176849,0.9622986912727356,1.273244023323059,2.6736843585968018,0.8739784955978394,1.0,1.0,0.8421052694320679,1.0,1.7053824663162231,0.0,0.0,1.0980168581008911,0.7981212735176086,0.0,1.0,0.0,0.0,1.0,22.0,4.0,1.0,0.0,0.1623044610023498,-5.871237277984619
XUFVABKNKYMXFP-UHFFFAOYSA-O,XUFVABKNKYMXFP,CCN1CCN(C(=S)[NH2+]CC2CCCO2)CC1,geom_drugs,True,batch6,-5.704255104064941,0.3301168978214264,0.2535219490528106,1.7918487787246704,3.405783176422119,0.9031971096992492,1.0,1.0,0.9411764740943908,0.0,2.2974445819854736,0.0,0.1204118132591247,3.835411071777344,0.5463013648986816,0.1332003623247146,1.0,0.0,0.0,8.0,25.0,4.0,4.0,0.0,0.1576153934001922,-5.704255104064941
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XVAUNXMIXGXLPA-UHFFFAOYSA-N,XVAUNXMIXGXLPA,O=C(Nc1ccc2c(c1)CCC2)Nc1ccc(F)cc1F,geom_drugs,True,batch6,-6.4065046310424805,0.2774131894111633,3.3337490558624268,3.944140911102295,1.9470198154449463,0.8857634663581848,1.0,0.9711086750030518,0.6190476417541504,2.0,1.9645318984985352,0.0,0.032967310398817,4.2509284019470215,0.3438126742839813,0.0434507988393306,0.561699628829956,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.1423066109418869,-6.4065046310424805
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XXMXAARVVSNIPY-UHFFFAOYSA-N,XXMXAARVVSNIPY,Cn1cccc1C(=O)C(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch6,-6.153163433074951,0.3315321505069732,1.6119253635406494,2.8387458324432373,2.851987838745117,0.8009462356567383,1.0,0.9192217588424684,0.7777777910232544,0.0,2.3541555404663086,0.0,0.0,2.3603038787841797,0.0,0.0,0.8477475047111511,0.0,0.0,4.0,17.0,4.0,2.0,0.0,0.1709217727184295,-6.153163433074951
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YFXVIJAMQNMEHR-UHFFFAOYSA-N,YFXVIJAMQNMEHR,CN1CCN(S(=O)(=O)c2ccc(Cl)c3ccccc23)CC1,geom_drugs,True,batch6,-4.276360511779785,0.3174974024295807,2.49037504196167,1.6144627332687378,2.1413393020629883,0.9843153953552246,1.0,1.0,0.6666666865348816,0.0,2.205800771713257,0.0,0.133307084441185,3.4772403240203857,0.4955646097660064,0.1358934193849563,0.983657717704773,0.0,0.0,5.0,22.0,4.0,1.0,0.0,0.2067682147026062,-4.276360511779785
YGARLIVHXQPKFF-UHFFFAOYSA-N,YGARLIVHXQPKFF,O=C(CN1CCCCCCC1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch6,-6.474939823150635,0.3014067709445953,1.8500694036483765,1.8495439291000368,2.39660120010376,1.002810001373291,1.0,0.9946349859237672,0.699999988079071,0.0,2.2674124240875244,0.0,0.1021622344851493,3.613357782363891,0.4316625595092773,0.1066207587718963,0.3956519067287445,0.0,0.0,8.0,16.0,3.0,2.0,0.0,0.150888904929161,-6.474939823150635
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YVKRFZYIMJJBFA-UHFFFAOYSA-N,YVKRFZYIMJJBFA,CC(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)C2,geom_drugs,True,batch6,-6.110287189483643,0.2841872572898865,3.4895894527435303,2.5858817100524902,1.8418946266174316,0.8407741785049438,0.9561514258384703,0.5722878575325012,0.6315789222717285,1.0,1.7216849327087402,0.0,0.0,4.315244197845459,0.6825447678565979,0.0,0.2718651592731476,0.0,0.0,2.0,11.0,5.0,1.0,0.066500000655651,0.2025760561227798,-6.110287189483643
YVNYBSZWPFOLHA-UHFFFAOYSA-N,YVNYBSZWPFOLHA,Cc1cc(NC(=O)C2CCC2)n(-c2ccccn2)n1,geom_drugs,True,batch6,-4.420447826385498,0.2800093293190002,4.0343337059021,3.577920913696289,0.5733149647712708,0.8537347912788391,0.9287234544754028,0.7238799929618835,0.5263158082962036,0.0,2.268563985824585,0.0,0.0,2.923475503921509,0.6047303676605225,0.0,0.9206876158714294,0.0,0.0,6.0,15.0,3.0,1.0,0.0,0.122417077422142,-4.420447826385498
YVSMGHVTPPJDEJ-UHFFFAOYSA-N,YVSMGHVTPPJDEJ,Cc1cc(C)c(Nc2ncnc(N)n2)c(C)c1,geom_drugs,True,batch6,-5.497424602508545,0.350931316614151,0.9093135595321656,1.1330829858779907,2.775888442993164,0.7754265069961548,1.0,1.0,0.9411764740943908,0.0,2.2210254669189453,0.0,0.0,1.824263334274292,0.6530709266662598,0.0,0.8363020420074463,0.0,0.0,11.0,24.0,4.0,1.0,0.2229333370923996,0.2181267440319061,-5.497424602508545
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YXCSRXMSLZTIHK-UHFFFAOYSA-O,YXCSRXMSLZTIHK,Cc1cccn2c([NH2+]CC3CCCO3)c(C(C)C)nc12,geom_drugs,True,batch6,-5.699952602386475,0.3035001456737518,3.8536109924316406,3.3093554973602295,1.8358314037323,0.9770609140396118,0.98212867975235,0.7457547783851624,0.550000011920929,1.0,1.9049296379089355,0.0,0.1321735382080078,2.5109856128692627,0.8425437808036804,0.1488294452428817,0.5233920812606812,0.0,0.0,6.0,13.0,3.0,1.0,0.0,0.2434001564979553,-5.699952602386475
YXJIXVGNDXFWDV-UHFFFAOYSA-N,YXJIXVGNDXFWDV,CC(=O)Nc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,geom_drugs,True,batch6,-3.508359432220459,0.1082861125469207,6.240403652191162,5.040861129760742,1.2963155508041382,0.9915698766708374,0.4466391503810882,0.4466391503810882,0.2083333283662796,1.0,1.9053627252578735,0.0,0.0,6.794337749481201,0.6132023334503174,0.0,0.635200023651123,0.0,0.0,5.0,8.0,0.0,2.0,0.0,0.3030926585197449,-3.508359432220459
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YXQVFLASUBJXTN-UHFFFAOYSA-N,YXQVFLASUBJXTN,O=C(CN1CCOCC1)Nc1ccc(Br)cc1,geom_drugs,True,batch6,-5.186487674713135,0.3157877027988434,0.3024753630161285,1.9303910732269287,3.3486273288726807,0.823684573173523,1.0,1.0,0.9411764740943908,0.0,2.3199386596679688,0.0,0.0,1.5719306468963623,0.5016262531280518,0.0,1.0,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.172174334526062,-5.186487674713135
YXSKEKWKCWPTCB-UHFFFAOYSA-O,YXSKEKWKCWPTCB,COc1ccc(OCC#CCN2CC[NH2+]CC2)cc1,geom_drugs,True,batch6,-4.909564971923828,0.270979642868042,1.957289457321167,3.4647552967071533,2.4758291244506836,0.9243010878562928,1.0,0.9711086750030518,0.6315789222717285,0.0,2.2434887886047363,0.0,0.0036864387802779,6.6816606521606445,0.2673597335815429,0.1526730507612228,1.0,0.0,0.0,4.0,19.0,2.0,3.0,0.0,0.1621212214231491,-4.909564971923828
YXYAKJKQODCBDT-UHFFFAOYSA-O,YXYAKJKQODCBDT,C[NH+](C)Cc1cn(CCC(=O)O)c2ccccc12,geom_drugs,True,batch6,-4.014729976654053,0.2559946477413177,4.32246732711792,4.326645851135254,1.1320985555648804,0.8618494868278503,0.7715443968772888,0.598231315612793,0.5,0.0,2.181333303451538,0.0,0.0433920063078403,5.399919033050537,0.4378678202629089,0.1455014646053314,1.0,0.0,0.0,1.0,12.0,3.0,3.0,0.0,0.1453242152929306,-4.014729976654053
YYCPWDKNMUVBLV-UHFFFAOYSA-N,YYCPWDKNMUVBLV,O=C(NC(c1ccccc1)c1ccccc1)C1CCCC1,geom_drugs,True,batch6,-5.05126953125,0.2232536226511001,4.47730016708374,4.271789073944092,0.5547093749046326,0.9925448298454284,0.9069556593894958,0.8454599976539612,0.4761904776096344,1.0,1.8675696849823,0.0,0.0,5.087097644805908,0.5217464566230774,0.0,0.4180081486701965,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.1849148571491241,-5.05126953125
YYHSGTGIMMQULW-UHFFFAOYSA-N,YYHSGTGIMMQULW,CN(C)C(=S)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch6,-5.2925333976745605,0.2807991802692413,0.81679767370224,1.6670295000076294,2.8424313068389893,0.8901505470275879,1.0,1.0,0.8888888955116272,0.0,2.35404896736145,0.0,0.0,3.5844264030456543,0.6089549660682678,0.0,0.6649048328399658,0.0,0.0,2.0,22.0,4.0,3.0,0.0,0.1413705646991729,-5.2925333976745605
YYWHZYMINWWKPQ-UHFFFAOYSA-N,YYWHZYMINWWKPQ,O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1,geom_drugs,True,batch6,-5.892302989959717,0.2811009287834167,3.75856614112854,3.7897799015045166,0.7933359146118164,0.8668386936187744,1.0,0.8454599976539612,0.6000000238418579,1.0,2.022005796432495,0.0,0.0,5.1816301345825195,0.4008282124996185,0.0,0.4873342514038086,0.0,0.0,8.0,16.0,3.0,3.0,0.0,0.1592829525470733,-5.892302989959717
YZDHFFZRCRBQOY-UHFFFAOYSA-N,YZDHFFZRCRBQOY,CC1=C(Sc2nc3ccccc3[nH]2)C(=O)NC(C)(C)C1,geom_drugs,True,batch6,-6.456113338470459,0.2691774368286133,2.1934218406677246,2.8785524368286133,1.728645920753479,0.9248172044754028,1.0,1.0,0.75,0.0,2.2339794635772705,0.0,0.0,2.9529459476470947,0.0,0.0,0.7848184704780579,0.0,0.0,8.0,21.0,4.0,2.0,0.0,0.202758103609085,-6.456113338470459
YZOBANKTZOTPAC-UHFFFAOYSA-N,YZOBANKTZOTPAC,CCc1c(C)c2ccc(O)c(CN(C)C)c2oc1=O,geom_drugs,True,batch6,-5.8901495933532715,0.3058429062366485,2.656113862991333,3.617334127426147,2.164478540420532,0.8905806541442871,1.0,1.0,0.7894737124443054,0.0,2.1333515644073486,0.0,0.0560316182672977,4.336952209472656,0.3418076932430267,0.0774073153734207,0.6583294868469238,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.1016753017902374,-5.8901495933532715
YZWPSBHRDLVINI-UHFFFAOYSA-O,YZWPSBHRDLVINI,COC(=O)c1ccccc1NC(=O)c1ccc[nH+]c1,geom_drugs,True,batch6,-4.693918704986572,0.2481870353221893,4.433282375335693,5.441676139831543,2.1688437461853027,0.8171469569206238,0.7511878609657288,0.5463443398475647,0.4736842215061188,1.0,1.8809720277786257,0.0,0.0005582033190876,7.074915885925293,0.1852030754089355,0.0476488657295703,0.35142382979393,0.0,0.0,2.0,10.0,3.0,0.0,0.0953999981284141,0.1978772729635238,-4.693918704986572
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ZRZGBCNLVPZNKG-UHFFFAOYSA-N,ZRZGBCNLVPZNKG,CSc1ccc(CNc2ccc(C)c(C)c2)cc1,geom_drugs,True,batch6,-5.9892191886901855,0.2645476758480072,2.4225072860717773,3.898757219314575,2.409285068511963,0.9072401523590088,1.0,1.0,0.7222222089767456,1.0,1.9332250356674192,0.0,0.0,3.2017180919647217,0.590686023235321,0.0,1.0,0.0,0.0,6.0,24.0,1.0,1.0,0.0,0.1350703090429306,-5.9892191886901855
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ZSLRPROQILTXPL-UHFFFAOYSA-N,ZSLRPROQILTXPL,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2,geom_drugs,True,batch6,-5.5295186042785645,0.2514675855636596,3.741503953933716,2.7535276412963867,1.493499994277954,0.9255627393722534,0.9699826836586,0.6719930768013,0.550000011920929,1.0,1.8015284538269043,0.0,0.0,4.416417121887207,0.5217692255973816,0.0,0.1443702578544616,0.0,0.0,5.0,13.0,3.0,1.0,0.0,0.1302059739828109,-5.5295186042785645
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ZUWLHLMEZNEWFZ-UHFFFAOYSA-N,ZUWLHLMEZNEWFZ,CC(C)(C)NCCCCOc1ccccc1F,geom_drugs,True,batch6,-6.0018134117126465,0.3017696440219879,1.9913681745529177,3.2276389598846436,2.3873302936553955,0.8751828074455261,1.0,1.0,0.7647058963775635,1.0,1.952540397644043,0.0,0.0546638332307338,4.989889621734619,0.3343386352062225,0.1217693164944648,1.0,0.0,0.0,5.0,23.0,2.0,2.0,0.0,0.1850646883249282,-6.0018134117126465
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ZVIIPUMJSDWSNO-UHFFFAOYSA-N,ZVIIPUMJSDWSNO,O=c1[nH][nH]c(C(F)(F)F)c1C=NCc1cccc(Cl)c1,geom_drugs,True,batch6,-6.178825378417969,0.3117043673992157,1.8497165441513064,3.11519455909729,2.5662882328033447,0.8366165161132812,1.0,0.8936986327171326,0.800000011920929,0.0,2.1801137924194336,0.0,0.0090400259941816,2.3603947162628174,0.3096729516983032,0.0107821971178054,0.4687351584434509,0.0,0.0,8.0,14.0,4.0,1.0,0.0168333332985639,0.4012085497379303,-6.178825378417969
ZVKPVLPMNKSKGZ-UHFFFAOYSA-N,ZVKPVLPMNKSKGZ,Cc1cccc(CSc2ncc(CO)n2C)c1,geom_drugs,True,batch6,-6.364710807800293,0.3558214604854584,0.7474773526191711,1.484592080116272,3.076190233230591,0.825261652469635,1.0,1.0,0.8823529481887817,1.0,1.9864091873168943,0.0,0.1134683042764663,3.418393135070801,0.3807110488414764,0.1148293912410736,0.1478430926799774,0.0,0.0,3.0,22.0,2.0,1.0,0.0,0.128373384475708,-6.364710807800293
ZVVTYQNOLOVBLD-UHFFFAOYSA-N,ZVVTYQNOLOVBLD,N/C(Cc1nc(-c2ccc(F)cc2)cs1)=N\O,geom_drugs,True,batch6,-5.918895244598389,0.4289780557155609,1.90279757976532,3.319296360015869,2.861269235610962,0.7456057071685791,1.0,0.7198113203048706,0.7647058963775635,2.0,1.702533483505249,0.0,0.1647094786167144,2.5836260318756104,0.941541850566864,0.1811204701662063,0.537589430809021,1.0,0.7895034551620483,7.0,13.0,4.0,2.0,0.1916666626930236,0.1692058444023132,-5.918895244598389
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ZXFPGFBEAAFTOL-UHFFFAOYSA-N,ZXFPGFBEAAFTOL,Cc1cc(O)c(C(C)C)cc1N=C1CSC(=O)N1,geom_drugs,True,batch6,-6.380530834197998,0.2959021329879761,2.7083635330200195,3.56249475479126,1.7437835931777954,0.8543655872344971,1.0,1.0,0.7222222089767456,1.0,1.7181668281555176,0.0,0.0186957940459251,5.339592456817627,0.5949338674545288,0.0587189644575119,0.6974286437034607,1.0,0.3860366940498352,8.0,20.0,2.0,2.0,0.0140833333134651,0.2175151109695434,-6.380530834197998
ZXLDEEPNRCDGOZ-UHFFFAOYSA-N,ZXLDEEPNRCDGOZ,CCCn1nnnc1NCc1c(Cl)cccc1Cl,geom_drugs,True,batch6,-5.680613994598389,0.2864497303962707,1.81448233127594,3.2038793563842773,2.27527117729187,0.8563154339790344,1.0,0.9946349859237672,0.8888888955116272,1.0,1.9290159940719604,0.0,0.0,3.7614824771881104,0.3827604651451111,0.0,0.4371637403964996,0.0,0.0,12.0,17.0,5.0,1.0,0.0,0.3534179031848907,-5.680613994598389
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ZXSDEMMHOBIDMY-UHFFFAOYSA-N,ZXSDEMMHOBIDMY,COc1ccc(C)cc1NC(=O)Nc1ccccc1,geom_drugs,True,batch6,-5.266790390014648,0.292296439409256,1.124422907829285,2.293473482131958,3.232104539871216,0.8610752820968628,1.0,1.0,0.8421052694320679,1.0,1.9112008810043335,0.0,0.0184898879379034,2.4108147621154785,0.0942781567573547,0.0432101115584373,0.6229044198989868,0.0,0.0,10.0,21.0,4.0,3.0,0.0,0.1552196443080902,-5.266790390014648
ZXUNOMDWKHCOLC-UHFFFAOYSA-N,ZXUNOMDWKHCOLC,O=C(NCc1cccnc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch6,-5.746991157531738,0.330906867980957,2.3426074981689453,3.643795967102051,2.5375964641571045,0.8018064498901367,1.0,0.94516521692276,0.6842105388641357,0.0,2.2055389881134033,0.0,0.0,3.1826796531677246,0.0,0.0,0.6623194217681885,0.0,0.0,2.0,18.0,3.0,1.0,0.0044999998062849,0.1675391346216201,-5.746991157531738
ZYAXDDUXUKIJMB-JXTNESPGSA-N,ZYAXDDUXUKIJMB,O=C(N/N=C/C(Cl)=C\c1ccccc1)c1cccs1,geom_drugs,True,batch6,-5.510064601898193,0.2770797610282898,4.530656814575195,3.853210926055908,0.6890357136726379,0.8753834962844849,1.0,0.93301922082901,0.5789473652839661,1.0,2.032956123352051,0.0,0.0,6.464687347412109,0.5077565312385559,0.0,0.2847967743873596,0.0,0.0,5.0,17.0,1.0,0.0,0.0,0.1229938864707946,-5.510064601898193
ZYDJWEGWPUUQER-UHFFFAOYSA-N,ZYDJWEGWPUUQER,CCC(Oc1cc(Cl)ccc1Cl)C(=O)N1CCCN(C)CC1,geom_drugs,True,batch6,-5.623787879943848,0.2929497957229614,1.0322295427322388,1.6033990383148191,3.2864956855773926,1.0998135805130005,1.0,1.0,0.7727272510528564,1.0,2.0793867111206055,0.0,0.1159409284591674,3.776365041732788,0.5914057493209839,0.1259808540344238,1.0,0.0,0.0,8.0,29.0,4.0,3.0,0.0,0.2514810860157013,-5.623787879943848
ZYYHJCXGYKACBW-UHFFFAOYSA-N,ZYYHJCXGYKACBW,O=c1[nH]c(N2CCc3ccccc3C2)nc2c1CCCC2,geom_drugs,True,batch6,-6.870392322540283,0.2554942071437835,2.880026340484619,3.7541158199310303,1.7201247215270996,0.9392688274383544,1.0,0.9970521926879884,0.6190476417541504,1.0,1.8630354404449463,0.0,0.0,6.598176956176758,0.0765059292316436,0.0,0.3214762806892395,0.0,0.0,3.0,19.0,3.0,0.0,0.0,0.1501040458679199,-6.870392322540283
ZZCBSWNREVFHLX-UHFFFAOYSA-N,ZZCBSWNREVFHLX,O=C(Cc1ccc(Cl)c(Cl)c1)NC1CCCCCC1,geom_drugs,True,batch6,-5.465524196624756,0.2604420185089111,0.4033058881759643,2.050684928894043,3.395390272140503,0.9645017981529236,1.0,1.0,0.8421052694320679,0.0,2.2701010704040527,0.0,0.0,3.0318589210510254,0.0,0.0,0.5889161229133606,0.0,0.0,4.0,25.0,2.0,1.0,0.0,0.1726386845111847,-5.465524196624756
ZZFWEWHVVVNHPF-UHFFFAOYSA-N,ZZFWEWHVVVNHPF,Oc1ccccc1N1CCN(c2ncccn2)CC1,geom_drugs,True,batch6,-7.070870399475098,0.293373554944992,0.4014993906021118,1.926356077194214,3.295010566711426,0.8438135981559753,1.0,1.0,0.8947368264198303,1.0,1.8016713857650757,0.0,0.0,4.047605991363525,0.4603203237056732,0.0,1.0,0.0,0.0,5.0,22.0,5.0,3.0,0.0,0.1613436490297317,-7.070870399475098
ZZGGEPQSJVNVRQ-UHFFFAOYSA-N,ZZGGEPQSJVNVRQ,CCN(CC)c1nc2n(c(=O)n1)CCN2CC,geom_drugs,True,batch6,-4.7834153175354,0.3023817837238312,3.862634897232056,4.625687122344971,1.724026083946228,0.8125017881393433,0.9383791089057922,0.7279486656188965,0.529411792755127,1.0,2.0976719856262207,0.0,0.0099275419488549,5.06245231628418,0.2142336517572403,0.0472589507699012,0.5221706032752991,0.0,0.0,5.0,17.0,3.0,0.0,0.0,0.1115669831633567,-4.7834153175354
ZZHOGAAFVVFDPA-UHFFFAOYSA-N,ZZHOGAAFVVFDPA,CCCCP(=O)(c1ccccn1)c1ccccn1,geom_drugs,True,batch6,-3.0535151958465576,0.2639273405075073,3.842165470123291,4.864370822906494,1.9625113010406496,0.8810896277427673,0.9485395550727844,0.7198113203048706,0.6111111044883728,1.0,2.033546686172486,0.0,0.0049754241481423,6.489319801330566,0.0,0.1487942188978195,0.2469835132360458,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.1305379867553711,-3.0535151958465576
ZZLNOYOQQDEVPH-UHFFFAOYSA-N,ZZLNOYOQQDEVPH,CCN(CC)CP(=O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch6,-3.972503900527954,0.2422176003456115,3.96183705329895,4.185818195343018,1.2322230339050293,1.014250874519348,0.9389308094978333,0.7716982960700989,0.5,0.0,2.2237813472747803,0.0,0.0068230503238737,6.136202812194824,0.249117225408554,0.1177749186754226,0.7604337334632874,0.0,0.0,7.0,15.0,1.0,1.0,0.0,0.1489845663309097,-3.972503900527954
ZZSPSWNGTOXIBQ-UHFFFAOYSA-N,ZZSPSWNGTOXIBQ,CC(=O)c1ccc(NC(=O)Cc2ccsc2)cc1,geom_drugs,True,batch6,-5.548089027404785,0.3121873140335083,0.7186535000801086,1.5704524517059326,3.364759922027588,0.8292759656906128,1.0,1.0,0.8333333134651184,0.0,2.222862482070923,0.0,0.0,1.8731911182403564,0.3439981043338775,0.0,0.582123339176178,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.1364774256944656,-5.548089027404785
ZZXOVAMRYINPPB-UHFFFAOYSA-O,ZZXOVAMRYINPPB,NC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1,geom_drugs,True,batch6,-7.500452995300293,0.3269950449466705,1.397075057029724,1.599093317985535,2.5415074825286865,0.7935484051704407,1.0,1.0,0.8333333134651184,1.0,1.9387050867080688,0.0,0.0,5.197390556335449,0.5194926261901855,0.0,0.2532518208026886,0.0,0.0,3.0,23.0,2.0,1.0,0.0336666665971279,0.1933087557554245,-7.500452995300293
ZZYXSDZGSTXXPQ-UHFFFAOYSA-N,ZZYXSDZGSTXXPQ,Cc1cc(Cl)ccc1OC(C)c1nnc(N)s1,geom_drugs,True,batch6,-5.102113723754883,0.3286121785640716,0.930286467075348,2.4219179153442383,3.184892177581787,0.804989218711853,1.0,1.0,0.9411764740943908,0.0,2.199045181274414,0.0,0.0,2.8489186763763428,0.4693136811256408,0.0,0.399950623512268,0.0,0.0,4.0,20.0,4.0,2.0,0.0171666666865348,0.2345142215490341,-5.102113723754883
AAGVFFLRJGJZDK-UHFFFAOYSA-N,AAGVFFLRJGJZDK,CCC(=O)Nc1ccc(-c2csc(C)n2)cc1,geom_drugs,True,batch5,-5.540182590484619,0.3211984038352966,0.3672332763671875,1.829037308692932,3.2341129779815674,0.8014050126075745,1.0,0.86733478307724,0.8235294222831726,1.0,2.03287410736084,0.0,0.0,3.170938730239868,0.6483052968978882,0.0,0.4069496989250183,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1351553201675415,-5.540182590484619
AAMZEHSMZRNQQB-UHFFFAOYSA-N,AAMZEHSMZRNQQB,Cc1cccc(NC(=S)NCc2ccccc2Cl)c1C,geom_drugs,True,batch5,-5.821381568908691,0.2482959479093551,3.829546451568603,4.598650932312012,2.1155591011047363,0.9784373044967652,1.0,0.8973469734191895,0.6000000238418579,1.0,1.8886927366256712,0.0,0.0,4.083187103271484,0.4311361312866211,0.0,0.4878531992435455,0.0,0.0,11.0,18.0,2.0,2.0,0.0,0.1951739639043808,-5.821381568908691
AATWULBPEFPAGD-UHFFFAOYSA-N,AATWULBPEFPAGD,Oc1c(C(c2ccccc2Cl)N2CCCC2)ccc2cccnc12,geom_drugs,True,batch5,-5.646960258483887,0.2812243103981018,2.5422067642211914,3.671566009521485,2.1995859146118164,1.0893189907073977,1.0,1.0,0.6666666865348816,0.0,2.266794204711914,0.0,0.0672143921256065,4.906357765197754,0.0,0.139184683561325,1.0,1.0,0.4571239352226257,4.0,19.0,3.0,2.0,0.0,0.1066764891147613,-5.646960258483887
ABBADGFSRBWENF-UHFFFAOYSA-N,ABBADGFSRBWENF,CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O,geom_drugs,True,batch5,-5.331048965454102,0.2810450494289398,3.890479326248169,4.457612991333008,2.0005011558532715,0.866953432559967,1.0,0.9970521926879884,0.6111111044883728,1.0,2.0630064010620117,0.0,0.0,3.0947136878967285,0.6486372351646423,0.0,1.0,0.0,0.0,5.0,19.0,1.0,1.0,0.0433888882398605,0.3267612755298614,-5.331048965454102
ABCUIVDJIWPCLM-UHFFFAOYSA-N,ABCUIVDJIWPCLM,O=c1cc(-c2ccccc2)nc(N2CCCCC2)[nH]1,geom_drugs,True,batch5,-5.147607326507568,0.2813053727149963,4.2154316902160645,4.869637489318848,1.426774501800537,0.8595555424690247,0.9861973524093628,0.7757669687271118,0.5263158082962036,1.0,2.094680070877075,0.0,0.0,4.610138416290283,0.5673564076423645,0.0,0.5465978980064392,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1345726698637008,-5.147607326507568
ABHDZRGWDRRBLM-UHFFFAOYSA-N,ABHDZRGWDRRBLM,O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1Cl,geom_drugs,True,batch5,-5.08860445022583,0.2210409194231033,4.329118728637695,5.091811180114746,1.7450274229049685,1.0603584051132202,0.8769566416740417,0.7336087822914124,0.4166666567325592,0.0,2.357947587966919,0.0,0.0,4.03291654586792,0.2490779608488083,0.0,0.6605334877967834,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.117290511727333,-5.08860445022583
ABJKWBDEJIDSJZ-UHFFFAOYSA-O,ABJKWBDEJIDSJZ,C[NH+](Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,geom_drugs,True,batch5,-5.628579139709473,0.308620274066925,2.0447628498077393,3.508890151977539,2.738647937774658,1.189189910888672,1.0,1.0,0.6666666865348816,0.0,2.401259183883667,0.0,0.1300688982009887,2.89251708984375,0.6361211538314819,0.1331798732280731,1.0,0.0,0.0,8.0,30.0,1.0,1.0,0.0,0.1589930355548858,-5.628579139709473
ABMVKTZVISYDNS-UHFFFAOYSA-N,ABMVKTZVISYDNS,CC(NC(=O)Nc1ccccc1)c1ccccc1,geom_drugs,True,batch5,-5.543631553649902,0.3137684464454651,3.88710618019104,3.3688488006591797,0.6670327186584473,0.832974910736084,1.0,0.8973469734191895,0.6111111044883728,1.0,1.968079686164856,0.0,0.0308881793171167,4.39634370803833,0.4792162775993347,0.0441760644316673,0.5596309304237366,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1748749315738678,-5.543631553649902
ABQPXGWYKDIJAH-UHFFFAOYSA-O,ABQPXGWYKDIJAH,C[NH+](C)CCCOC(=O)Cc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.283816814422607,0.32098588347435,0.6555947661399841,2.2180681228637695,3.003929376602173,0.8729749321937561,1.0,1.0,0.9411764740943908,0.0,2.2181639671325684,0.0,0.0728926435112953,3.079432964324951,0.5501498579978943,0.0731580257415771,1.0,0.0,0.0,2.0,24.0,3.0,2.0,0.0,0.2194807082414627,-5.283816814422607
ABXZGZXVLBYJDK-UHFFFAOYSA-N,ABXZGZXVLBYJDK,Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch5,-5.550817966461182,0.2689797878265381,1.41062593460083,2.943775177001953,2.4791996479034424,0.9255340695381165,1.0,1.0,0.75,0.0,2.2585983276367188,0.0,0.0,1.79270601272583,0.3257943391799927,0.0,1.0,0.0,0.0,7.0,21.0,3.0,0.0,0.0,0.1737130880355835,-5.550817966461182
ACBYPCKIUCQSGR-VMPITWQZSA-N,ACBYPCKIUCQSGR,C[n+]1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch5,-5.9861297607421875,0.3332310616970062,0.8719518780708313,1.2907946109771729,2.940169334411621,0.7986236810684204,1.0,1.0,0.7777777910232544,0.0,2.3529958724975586,0.0,0.0,3.726263999938965,0.3596737682819366,0.0,0.7167038321495056,0.0,0.0,1.0,18.0,3.0,0.0,0.0,0.1748702228069305,-5.9861297607421875
ACGUYXCXAPNIKK-UHFFFAOYSA-N,ACGUYXCXAPNIKK,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,geom_drugs,True,batch5,-2.481947422027588,0.1480824798345565,5.882015705108643,4.727291107177734,-0.5816262364387512,1.0009748935699463,0.56987065076828,0.56987065076828,0.3333333432674408,0.0,2.2006125450134277,0.0,0.0,6.355960369110107,0.553652822971344,0.0,0.1938715726137161,0.0,0.0,1.0,8.0,0.0,0.0,0.0,0.2080136388540268,-2.481947422027588
ACTMDNIAXPEGIL-UHFFFAOYSA-N,ACTMDNIAXPEGIL,Cc1ccc(C(=C2C3C=CC2C2C(=O)NC(=O)C32)c2ccc(C)cc2)cc1,geom_drugs,True,batch5,-4.21274995803833,0.2114605009555816,5.090916156768799,4.241512298583984,0.9161078333854676,1.1866092681884766,0.8454599976539612,0.8454599976539612,0.3333333432674408,0.0,2.278286933898926,0.0,0.0,7.397904872894287,0.467748612165451,0.0,0.3193018138408661,0.0,0.0,5.0,16.0,0.0,0.0,0.0,0.2031715512275695,-4.21274995803833
ADCDUDFEGFKKQH-NRFANRHFSA-N,ADCDUDFEGFKKQH,O=C(Nc1ccc(F)cc1)N1CCc2ccccc2[C@@H]1c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch5,-4.724143981933594,0.250306636095047,3.995947122573853,4.949226379394531,2.6348214149475098,1.247197151184082,1.0,1.0,0.5,0.0,2.1722707748413086,0.0,0.0006411166978068,6.700951099395752,0.0,0.0274610389024019,0.8656481504440308,0.0,0.0,5.0,20.0,3.0,0.0,0.0,0.2007326632738113,-4.724143981933594
ADCDUDFEGFKKQH-UHFFFAOYSA-N,ADCDUDFEGFKKQH,O=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch5,-4.892629146575928,0.2504027187824249,3.7788357734680176,4.710646629333496,2.378868103027344,1.2469390630722046,1.0,1.0,0.5,0.0,2.1745874881744385,0.0,0.0008543258300051,6.540404319763184,0.1915169060230255,0.0278067830950021,0.6363168954849243,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.1889087706804275,-4.892629146575928
ADDZHOPESISODO-UHFFFAOYSA-N,ADDZHOPESISODO,Fc1ccc(CNCCc2ccccc2F)cc1,geom_drugs,True,batch5,-6.655823707580566,0.3053368031978607,2.4661293029785156,3.6523516178131104,2.586435556411743,0.8205018043518066,1.0,1.0,0.6666666865348816,2.0,1.7930548191070557,0.0,0.0165543239563703,5.649810314178467,0.0,0.1484409421682357,0.6262504458427429,0.0,0.0,6.0,21.0,1.0,0.0,0.0,0.1379481106996536,-6.655823707580566
ADJDGPJZHNSIKV-ZDUSSCGKSA-N,ADJDGPJZHNSIKV,CC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1C,geom_drugs,True,batch5,-4.260398864746094,0.2806624174118042,3.0304031372070312,3.8832364082336426,2.113626003265381,0.9135484099388124,1.0,0.7976417541503906,0.6111111044883728,0.0,2.209160566329956,0.0,0.0181348081678152,4.1374969482421875,0.2402242124080658,0.0451823025941848,0.708668053150177,0.0,0.0,3.0,16.0,3.0,0.0,0.0,0.161576896905899,-4.260398864746094
ADSAQTUAGOVXJN-UHFFFAOYSA-O,ADSAQTUAGOVXJN,C[NH+](C)CC1CSCCC1(O)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch5,-6.985458850860596,0.2327244132757187,3.5627377033233643,4.459397792816162,1.9239370822906496,1.0101218223571775,0.8977673649787903,0.8977673649787903,0.523809552192688,1.0,1.9329185485839844,0.0,0.0300470776855945,3.612116575241089,0.0,0.0627006962895393,0.5151731371879578,0.0,0.0,4.0,17.0,0.0,1.0,0.0,0.2163097411394119,-6.985458850860596
ADSUTYNVUAOYJE-UHFFFAOYSA-N,ADSUTYNVUAOYJE,Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1,geom_drugs,True,batch5,-5.659719944000244,0.3002137839794159,3.7528598308563232,4.827176570892334,1.9309308528900144,0.8435555696487427,1.0,0.7716982960700989,0.5789473652839661,1.0,1.980136752128601,0.0,0.014868532307446,4.482426643371582,0.1982580721378326,0.0448600985109806,0.8146032094955444,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.2117773741483688,-5.659719944000244
ADUJECNUNSENPU-UHFFFAOYSA-N,ADUJECNUNSENPU,CC1CC(OC(=O)c2ccccc2)(c2ccccc2)C(C)CN1C,geom_drugs,True,batch5,-4.912092208862305,0.2657158076763153,4.0208330154418945,3.3951261043548584,1.8604178428649905,1.1436846256256104,0.9832209348678588,0.8714034557342529,0.4583333432674408,1.0,2.083407163619995,0.0,0.0658441632986068,3.743488311767578,0.72138512134552,0.0708904415369033,0.9327223300933838,0.0,0.0,8.0,17.0,2.0,2.0,0.0,0.1569656431674957,-4.912092208862305
ADZFERGUHQCNCH-UHFFFAOYSA-N,ADZFERGUHQCNCH,O=C(Nc1cnccn1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-5.789762020111084,0.3501650989055633,1.1366586685180664,2.413679838180542,3.0117876529693604,0.7885591387748718,1.0,0.9168045520782472,0.8333333134651184,0.0,2.4395949840545654,0.0,0.0209007170051336,2.856060266494751,0.0,0.0430561155080795,0.7193527221679688,0.0,0.0,3.0,14.0,4.0,1.0,0.0921333357691764,0.1906999349594116,-5.789762020111084
AENMUEMRRIRMLH-ZSOIEALJSA-N,AENMUEMRRIRMLH,C/C(=N/NC(=O)c1cnccn1)c1cccs1,geom_drugs,True,batch5,-4.616495609283447,0.3687615394592285,2.7705588340759277,3.4315879344940186,1.7086565494537354,0.7531469464302063,1.0,0.8454599976539612,0.7058823704719543,0.0,2.210241317749023,0.0,0.0,5.13073205947876,0.1687241941690445,0.0,0.6458399295806885,0.0,0.0,4.0,15.0,2.0,0.0,0.0482666678726673,0.1199397221207618,-4.616495609283447
AENWUTNIRPJXSF-UHFFFAOYSA-N,AENWUTNIRPJXSF,Clc1cccc(Cl)c1CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch5,-5.767245292663574,0.3098010718822479,2.935163736343384,2.14591908454895,1.284424066543579,1.0186666250228882,1.0,1.0,0.6190476417541504,0.0,2.4025063514709473,0.0,0.1238511204719543,3.759375810623169,0.4049475491046905,0.133928433060646,0.4131031930446625,0.0,0.0,6.0,25.0,2.0,2.0,0.0,0.1612743735313415,-5.767245292663574
AEQTYHLWMVTNJH-UHFFFAOYSA-N,AEQTYHLWMVTNJH,Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)OC(C)C3)cc1,geom_drugs,True,batch5,-5.08040189743042,0.2448025196790695,4.533793926239014,4.781617641448975,1.074278473854065,1.0649462938308716,0.9709548354148864,0.7976417541503906,0.4583333432674408,2.0,1.9718605279922483,0.0,0.0453872308135032,3.5504140853881836,0.3085052967071533,0.0468021109700202,0.7465392351150513,0.0,0.0,7.0,16.0,3.0,2.0,0.0,0.1629540026187896,-5.08040189743042
AERULOHZWWFWBE-UHFFFAOYSA-N,AERULOHZWWFWBE,CC(C)c1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,geom_drugs,True,batch5,-6.906649589538574,0.2689945101737976,0.5927669405937195,1.3027740716934204,2.986074447631836,0.8947957158088684,1.0,1.0,0.9473684430122375,1.0,2.0687854290008545,0.0,0.0,2.1838555335998535,0.2021267861127853,0.0,0.5321438908576965,0.0,0.0,4.0,24.0,4.0,2.0,0.0,0.1768320053815841,-6.906649589538574
AESDHPBXWHLCRS-UHFFFAOYSA-N,AESDHPBXWHLCRS,S=C1NCN(Cc2ccco2)CN1c1ccccc1,geom_drugs,True,batch5,-5.267475605010986,0.2808498740196228,3.244551420211792,4.100738048553467,1.676048994064331,0.8673548102378845,1.0,0.8973469734191895,0.6842105388641357,1.0,1.8665000200271609,0.0,0.0,5.472683429718018,0.1221776530146598,0.0,0.4912266433238983,0.0,0.0,2.0,18.0,4.0,3.0,0.0,0.072245068848133,-5.267475605010986
AEUFQGFXEGFIHQ-UHFFFAOYSA-N,AEUFQGFXEGFIHQ,CCc1cccc(C)c1NC(=S)NCc1ccccc1,geom_drugs,True,batch5,-5.583873748779297,0.257334440946579,2.816861152648926,3.516784429550171,1.8672027587890625,0.985691785812378,1.0,0.8714034557342529,0.6000000238418579,0.0,2.244062662124634,0.0,0.0,3.580648183822632,0.3996013104915619,0.0,1.0,0.0,0.0,10.0,17.0,2.0,2.0,0.0,0.2426516860723495,-5.583873748779297
AEZXGOOZIUWETC-RIYZIHGNSA-N,AEZXGOOZIUWETC,CCOC(=O)c1c(/N=C/N(C)C)sc2c1CCC2,geom_drugs,True,batch5,-5.526886940002441,0.3027549982070923,2.0171453952789307,1.7363947629928589,2.7105441093444824,0.8771325945854187,1.0,0.94516521692276,0.7777777910232544,1.0,2.006551742553711,0.0,0.0588068440556526,1.9015511274337769,0.69603031873703,0.0896354243159294,0.6558250784873962,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.2683754861354828,-5.526886940002441
AFMHHHMLWNYSDD-UHFFFAOYSA-N,AFMHHHMLWNYSDD,Fc1ccccc1-c1nc(NC2CCCC2)c2ccccc2n1,geom_drugs,True,batch5,-5.814736843109131,0.2450551390647888,3.681280851364136,4.269769191741943,1.7767997980117798,1.0068243741989136,1.0,0.991767406463623,0.6086956262588501,1.0,2.0233383178710938,0.0,0.0,3.676969289779663,0.3204093873500824,0.0,0.8461486101150513,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1624488830566406,-5.814736843109131
AFMIMVZMPSWEDP-UHFFFAOYSA-N,AFMIMVZMPSWEDP,CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1C2c1ccc(F)cc1)OCO3,geom_drugs,True,batch5,-5.770545482635498,0.2264560014009475,4.502285957336426,4.790862560272217,1.092631220817566,1.1569032669067385,0.94501131772995,0.7457547783851624,0.4074074029922485,1.0,1.7110350131988523,0.0,0.0,6.9416656494140625,0.2991173565387726,0.0,0.6786325573921204,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.1829708367586136,-5.770545482635498
AFMJDKGHMUSEJR-UHFFFAOYSA-O,AFMJDKGHMUSEJR,Cc1ccc(NC(=O)C[NH+]2CCCC2)cc1Br,geom_drugs,True,batch5,-5.819469451904297,0.2842389643192291,2.878673553466797,4.132376670837402,2.886599540710449,0.8606738448143005,0.992080807685852,0.8487329483032227,0.6470588445663452,1.0,1.8126802444458008,0.0,0.0045279748737812,6.410719394683838,0.0,0.1191760227084159,0.9297147989273072,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1569003909826278,-5.819469451904297
AFNMDAKSJAJEJB-UHFFFAOYSA-N,AFNMDAKSJAJEJB,CCC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch5,-5.362058162689209,0.2400316447019577,3.1668589115142822,4.067992687225342,1.862021565437317,1.227555513381958,1.0,1.0,0.6399999856948853,1.0,2.0609934329986572,0.0,0.0,5.1700053215026855,0.0,0.0,0.3719738721847534,0.0,0.0,9.0,33.0,2.0,1.0,0.0,0.215294063091278,-5.362058162689209
AFQIQSADFDGFML-UHFFFAOYSA-N,AFQIQSADFDGFML,Cc1cc(N2CCN(c3ccccc3)CC2)nc2ccccc12,geom_drugs,True,batch5,-6.6846723556518555,0.3059176206588745,2.0912649631500244,1.0283970832824707,2.1944282054901123,1.0467957258224487,1.0,1.0,0.695652186870575,0.0,2.205026865005493,0.0,0.1189984679222107,2.9622058868408203,0.8583986759185791,0.1206926330924034,1.0,1.0,0.6443166136741638,7.0,25.0,3.0,1.0,0.0,0.1417190134525299,-6.6846723556518555
AFZKGTRSTZYRQV-UHFFFAOYSA-N,AFZKGTRSTZYRQV,Cc1ccc2[nH]c3c(N4CCOCC4)ncnc3c2c1,geom_drugs,True,batch5,-6.216791152954102,0.2804476022720337,3.477949380874634,2.9336419105529785,1.4800503253936768,0.868186354637146,1.0,0.8932783007621765,0.6000000238418579,1.0,2.060995578765869,0.0,0.0,3.608688116073608,0.4390913844108581,0.0,0.3564543426036834,0.0,0.0,4.0,16.0,2.0,2.0,0.0,0.138796180486679,-6.216791152954102
AGDCXUSKFKYVQB-UHFFFAOYSA-O,AGDCXUSKFKYVQB,Cc1ccc(NC(=O)C(C)[NH+]2CCCC2)cc1Cl,geom_drugs,True,batch5,-6.298622131347656,0.2538507282733917,3.131063222885132,4.0258941650390625,2.93112850189209,0.9036272168159484,0.9766618609428406,0.8333140015602112,0.6111111044883728,2.0,1.7834583520889282,0.0,0.0086747677996754,6.036511421203613,0.0,0.1296728700399398,0.2732223272323608,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.1808592081069946,-6.298622131347656
AGZGXFFVXGTAGS-UHFFFAOYSA-N,AGZGXFFVXGTAGS,COc1ccc(Cl)cc1NC(=S)Nc1ccccc1F,geom_drugs,True,batch5,-5.377152919769287,0.2740044593811035,0.2776499986648559,1.9612889289855957,3.1713335514068604,0.9088745713233948,1.0,1.0,0.8999999761581421,0.0,2.216651678085327,0.0,0.0,2.4337284564971924,0.9912378191947936,0.0,0.8446056246757507,0.0,0.0,6.0,20.0,3.0,3.0,0.0,0.2059907764196396,-5.377152919769287
AHDURFZDPPDAKA-UHFFFAOYSA-N,AHDURFZDPPDAKA,O=C(Cc1ccc2c(c1)CCCC2)Nc1ccccc1Cl,geom_drugs,True,batch5,-6.20527458190918,0.2477704435586929,2.362640857696533,2.8146536350250244,1.7360337972640991,0.982308268547058,1.0,1.0,0.7142857313156128,1.0,2.033052444458008,0.0,0.0,3.787445783615112,0.4545369446277618,0.0,0.8875142335891724,0.0,0.0,7.0,26.0,2.0,1.0,0.0,0.1383142918348312,-6.20527458190918
AHMXBVWBAAPFBY-UHFFFAOYSA-N,AHMXBVWBAAPFBY,Cc1cc(C(=O)NC(C)C2CCCO2)c(C)o1,geom_drugs,True,batch5,-5.3065619468688965,0.3173543512821197,1.6142287254333496,3.207463502883911,2.3414881229400635,0.8213046789169312,1.0,1.0,0.8235294222831726,0.0,2.4111011028289795,0.0,0.0,2.9337875843048096,0.0,0.0,0.5829014778137207,0.0,0.0,5.0,22.0,3.0,2.0,0.0,0.2920952141284942,-5.3065619468688965
AHPZPXLHTXHIBT-UHFFFAOYSA-O,AHPZPXLHTXHIBT,Cc1ccc(SCCN2CC[NH+](C)CC2)cc1,geom_drugs,True,batch5,-5.7282609939575195,0.3026565015316009,0.593955397605896,1.728934645652771,3.4090569019317627,0.9100501537322998,1.0,1.0,0.8235294222831726,0.0,2.3396506309509277,0.0,0.0645268112421035,4.9555487632751465,0.5961918830871582,0.1394308358430862,0.1849218308925628,0.0,0.0,9.0,26.0,1.0,0.0,0.0,0.1492681354284286,-5.7282609939575195
AHQXSABAUNREIH-UHFFFAOYSA-N,AHQXSABAUNREIH,NC(=O)c1ncc(C(F)(F)F)cc1Oc1ccc(F)cc1,geom_drugs,True,batch5,-5.938719749450684,0.3075728118419647,3.5290093421936035,4.598318099975586,1.8697391748428345,0.8209892511367798,1.0,0.918005645275116,0.6190476417541504,1.0,1.7878392934799194,0.0,2.07947741728276e-05,7.908173561096191,0.1310936212539672,0.0106102200224995,0.3106890320777893,0.0,0.0,1.0,16.0,2.0,2.0,0.0434166677296161,0.2443048655986786,-5.938719749450684
AIAYUASEXGBUST-UHFFFAOYSA-N,AIAYUASEXGBUST,CCn1c(=O)cc(O)c2c(=O)n(C)c(=O)n(C)c21,geom_drugs,True,batch5,-2.963549852371216,0.239264041185379,5.7491679191589355,5.018067836761475,0.8560001850128174,0.7643870711326599,0.5162252187728882,0.3988208770751953,0.3333333432674408,0.0,2.292727470397949,0.0,0.0011150541249662,7.041232585906982,0.4904486835002899,0.0445971637964248,0.1794634461402893,0.0,0.0,4.0,8.0,2.0,0.0,0.1249047592282295,0.1878841668367386,-2.963549852371216
AIIZFRWIFMTYRN-JTQLQIEISA-N,AIIZFRWIFMTYRN,Cc1c(C(=O)N2CCC[C@H]2CO)oc2c(F)cccc12,geom_drugs,True,batch5,-6.685015678405762,0.2868330776691437,1.354029655456543,2.68879771232605,2.999624013900757,0.8759283423423767,1.0,1.0,0.8999999761581421,0.0,2.2875537872314453,0.0,0.0,1.6461493968963623,0.4801955819129944,0.0,1.0,0.0,0.0,9.0,27.0,4.0,3.0,0.0,0.2728826403617859,-6.685015678405762
AIMWEBWUEILSCH-UHFFFAOYSA-N,AIMWEBWUEILSCH,Cc1ccc(N2CN=C(c3ccccc3)NC2=S)cc1,geom_drugs,True,batch5,-6.468613147735596,0.2628818452358246,1.175606369972229,2.260410785675049,3.412155866622925,0.9123440980911256,1.0,0.8932783007621765,0.699999988079071,1.0,2.045623540878296,0.0,0.0,2.6265931129455566,0.0,0.0,0.1980559080839157,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1584355980157852,-6.468613147735596
AIQPWLULASERNQ-UHFFFAOYSA-N,AIQPWLULASERNQ,CCn1cc(C(=O)NCc2ccccc2Cl)cn1,geom_drugs,True,batch5,-6.293043613433838,0.3064446449279785,1.1999948024749756,1.596619963645935,2.8923630714416504,0.8385949730873108,1.0,1.0,0.8888888955116272,0.0,2.1534855365753174,0.0,0.0,0.760614275932312,0.913936197757721,0.0,1.0,0.0,0.0,6.0,19.0,4.0,1.0,0.0,0.3845639526844024,-6.293043613433838
AISFVIHYFYQLFO-UHFFFAOYSA-N,AISFVIHYFYQLFO,CC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccc(F)cc1,geom_drugs,True,batch5,-5.017731189727783,0.1970174759626388,4.9219865798950195,5.2606916427612305,1.1149929761886597,1.0145950317382812,0.8105233907699585,0.7230842709541321,0.3913043439388275,1.0,1.920320987701416,0.0,0.0,5.960301399230957,0.2798424065113067,0.0,0.1810418367385864,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.1212363019585609,-5.017731189727783
AISWRMOFZCCZJZ-UHFFFAOYSA-N,AISWRMOFZCCZJZ,O=C1CCCC2=C1C(c1cccs1)CC(=O)N2c1ccc(F)cc1,geom_drugs,True,batch5,-5.051652431488037,0.2362864315509796,4.106613636016846,3.374406099319458,1.8037431240081787,1.0469677448272705,0.93570476770401,0.8183004260063171,0.5,0.0,2.2336907386779785,0.0,0.0,7.121374607086182,0.5507324934005737,0.0,0.2965923845767975,0.0,0.0,5.0,14.0,2.0,0.0,0.0,0.142240896821022,-5.051652431488037
AIZDKCBDXWTPSX-UHFFFAOYSA-N,AIZDKCBDXWTPSX,S=C(NCC1CCCO1)n1nnc2ccccc21,geom_drugs,True,batch5,-5.067047595977783,0.3184992969036102,1.4315987825393677,2.9532604217529297,2.6062259674072266,0.8195842504501343,1.0,0.8973469734191895,0.8333333134651184,0.0,2.212442398071289,0.0,0.0,2.6631321907043457,0.0,0.0,0.7221720814704895,0.0,0.0,4.0,18.0,5.0,2.0,0.0,0.1414711028337478,-5.067047595977783
AJHHWVYYRJKSJW-UHFFFAOYSA-N,AJHHWVYYRJKSJW,Cc1cccc(NC(=S)NCc2ccncc2)c1C,geom_drugs,True,batch5,-5.948323726654053,0.2632853090763092,2.8593859672546387,3.442763090133667,1.5233594179153442,0.9110824465751648,1.0,0.8973469734191895,0.6315789222717285,1.0,1.829177975654602,0.0,0.0,4.40191125869751,0.1731062531471252,0.0,0.8126926422119141,0.0,0.0,9.0,18.0,2.0,1.0,0.0,0.1783468127250671,-5.948323726654053
AJNVHGXUPXNTLB-UHFFFAOYSA-N,AJNVHGXUPXNTLB,CCC(NC(=O)Cc1cccs1)c1ccccc1,geom_drugs,True,batch5,-5.882597923278809,0.2754403352737427,2.552419424057007,3.754672527313232,2.255286931991577,0.8790537714958191,1.0,0.9192217588424684,0.7222222089767456,1.0,1.80896520614624,0.0,0.0,2.967978000640869,0.0,0.0,0.4340562224388122,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1517959386110305,-5.882597923278809
AJQGHEHISXTPNJ-UHFFFAOYSA-N,AJQGHEHISXTPNJ,CC(C)(C)c1cc(=O)[nH]c(SCc2ccccc2Cl)n1,geom_drugs,True,batch5,-6.197153091430664,0.2485717982053756,2.768296241760254,1.9147883653640747,1.889401912689209,0.9764874577522278,1.0,0.93301922082901,0.6000000238418579,1.0,1.924439549446106,0.0,0.0,5.137699127197266,0.7244048714637756,0.0,0.4823385179042816,0.0,0.0,2.0,16.0,1.0,1.0,0.0,0.1075824201107025,-6.197153091430664
AJQRRZLJUNQQMZ-UHFFFAOYSA-N,AJQRRZLJUNQQMZ,COc1ccc(-c2sc3ccccc3c2C#CCCO)cc1,geom_drugs,True,batch5,-5.417290687561035,0.2450368255376815,3.891399621963501,4.750172138214111,1.8629388809204104,1.007025122642517,1.0,0.9410965442657472,0.5454545617103577,1.0,1.8279731273651123,0.0,0.0,7.682615756988525,0.0,0.0,0.5642364621162415,0.0,0.0,3.0,15.0,0.0,0.0,0.0,0.2717990279197693,-5.417290687561035
AJYAEHYHUXIFGO-UHFFFAOYSA-N,AJYAEHYHUXIFGO,COc1cccc(C(=O)NCc2ccco2)c1,geom_drugs,True,batch5,-5.410811901092529,0.3546633124351501,3.328059196472168,2.1743860244750977,0.9065317511558532,0.758222222328186,1.0,0.8454599976539612,0.7058823704719543,1.0,1.9429616928100584,0.0,0.0,2.7075984477996826,0.7014130353927612,0.0,0.5435318946838379,1.0,0.9917213916778564,8.0,16.0,3.0,2.0,0.0,0.1389170885086059,-5.410811901092529
AJZGIXINMTXXIY-UHFFFAOYSA-N,AJZGIXINMTXXIY,Cc1cc(-c2csc3ncnc(N4CCN(C)CC4)c23)cc(C)c1C,geom_drugs,True,batch5,-3.234694004058838,0.2442988157272339,4.253188133239746,4.661497116088867,1.3711293935775757,1.1805018186569214,1.0,0.7935730814933777,0.5199999809265137,1.0,2.053077220916748,0.0,0.009304248727858,6.484138011932373,0.4602980613708496,0.1379459649324417,0.4203131198883056,0.0,0.0,5.0,14.0,3.0,2.0,0.0,0.1773169785737991,-3.234694004058838
AKBBTWZOSWMKEN-UHFFFAOYSA-N,AKBBTWZOSWMKEN,Cc1ccccc1NC(=S)NCc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.709601879119873,0.2606402933597564,2.552684545516968,3.377774238586426,2.003546714782715,0.9196845889091492,1.0,0.9192217588424684,0.6842105388641357,1.0,2.068966865539551,0.0,0.0,3.7104992866516113,0.0,0.0,0.32647904753685,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.1947487145662307,-5.709601879119873
AKTSYEXFYBXWKB-UHFFFAOYSA-N,AKTSYEXFYBXWKB,Cc1cc(SCc2ccc(Cl)c(Cl)c2)nc(=O)[nH]1,geom_drugs,True,batch5,-5.535055160522461,0.3027181923389435,1.5974140167236328,2.9610044956207275,3.2016422748565674,0.8518136143684387,1.0,0.94516521692276,0.7777777910232544,0.0,2.1332895755767822,0.0,0.0085471272468566,0.6294075846672058,0.9322118163108826,0.0445932075381279,1.0,1.0,0.3971672058105469,6.0,18.0,3.0,1.0,0.0,0.1931354850530624,-5.535055160522461
AKWMEJZBPQAAGX-UHFFFAOYSA-N,AKWMEJZBPQAAGX,COc1cccc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1,geom_drugs,True,batch5,-5.658997058868408,0.2987779378890991,0.2285630106925964,1.8072267770767212,3.3113903999328613,0.8519856333732605,1.0,1.0,0.8181818127632141,0.0,2.37506103515625,0.0,0.0,1.9302101135253904,0.1652064472436905,0.0,0.7367540597915649,0.0,0.0,1.0,18.0,2.0,1.0,0.0,0.1529939323663711,-5.658997058868408
ALBGQULQSITNEQ-UHFFFAOYSA-N,ALBGQULQSITNEQ,COCC(C)N=C1SCCN1Cc1ccccc1,geom_drugs,True,batch5,-5.961569309234619,0.2840122878551483,2.9500973224639893,4.059906005859375,1.9733179807662964,0.9086451530456544,1.0,0.9970521926879884,0.6666666865348816,0.0,2.258347272872925,0.0,0.0220714136958122,4.85176420211792,0.2549484968185425,0.087314061820507,0.99874085187912,0.0,0.0,1.0,20.0,2.0,0.0,0.0,0.2047393769025802,-5.961569309234619
ALDBZDLDKUKLOD-UHFFFAOYSA-N,ALDBZDLDKUKLOD,COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)NC1CCCCC1,geom_drugs,True,batch5,-4.598370552062988,0.2555795609951019,4.584031581878662,5.535465717315674,2.12455677986145,1.1870681047439575,1.0,0.9014156460762024,0.4583333432674408,0.0,2.17650842666626,0.0,0.0121893482282757,4.424607753753662,0.2755199670791626,0.0354678109288215,0.5325246453285217,0.0,0.0,3.0,20.0,3.0,0.0,0.0,0.1804266571998596,-4.598370552062988
ALFWJIDUOABPHT-AYSLTRBKSA-N,ALFWJIDUOABPHT,C/C(=N\NC(N)=S)C1C2C3CC4C5CC(C42)C1C53,geom_drugs,True,batch5,-7.656849384307861,0.2905847132205963,2.181293487548828,1.239304542541504,2.142918825149536,0.8487168550491333,1.0,1.0,0.8333333134651184,1.0,1.9400596618652344,0.0,0.0,4.48166561126709,0.768929660320282,0.0,0.5725483298301697,2.0,1.3891689777374268,13.0,27.0,2.0,1.0,0.0,0.1141999140381813,-7.656849384307861
ALMDYQAKRSKCCA-UHFFFAOYSA-N,ALMDYQAKRSKCCA,CCn1ncc(C(=O)Nc2ccccc2C)c1C,geom_drugs,True,batch5,-5.550734043121338,0.3053696751594543,1.8401496410369873,3.3915247917175293,2.307821035385132,0.8404014110565186,1.0,1.0,0.8333333134651184,0.0,2.289583921432495,0.0,0.0,3.5338850021362305,0.0,0.0,0.4729014635086059,0.0,0.0,8.0,21.0,4.0,1.0,0.0,0.1413016617298126,-5.550734043121338
AMCBPKMBXSZUQK-UHFFFAOYSA-N,AMCBPKMBXSZUQK,O=S(=O)(Nc1ccc2c(c1)OCO2)c1cccs1,geom_drugs,True,batch5,-5.400372505187988,0.313649445772171,2.983209133148194,3.5232620239257812,1.74843168258667,0.7787240147590637,0.901214838027954,0.6460495591163635,0.6111111044883728,1.0,2.0042173862457275,0.0,0.0,5.909775257110596,0.1429362744092941,0.0,1.0,0.0,0.0,4.0,12.0,4.0,2.0,0.0617333315312862,0.1334549933671951,-5.400372505187988
AMETXXNCTHASJV-UHFFFAOYSA-N,AMETXXNCTHASJV,O=C(NCCc1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch5,-5.457009792327881,0.3005464375019073,1.1342157125473022,2.21136736869812,3.290846586227417,0.8318852782249451,1.0,1.0,0.7222222089767456,1.0,2.085097312927246,0.0,0.0,3.762119770050049,0.0,0.0,0.6323747634887695,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1607134342193603,-5.457009792327881
AMJBMBWKRGERJP-UHFFFAOYSA-N,AMJBMBWKRGERJP,CNC(=O)c1nn(-c2ccc(C)cc2)ccc1=O,geom_drugs,True,batch5,-6.183985710144043,0.3254864811897278,3.1912648677825928,4.250489234924316,1.9225627183914185,0.7936917543411255,0.9943947792053224,0.8714034557342529,0.6111111044883728,1.0,1.9878168106079104,0.0,0.0,5.97183084487915,0.3613998591899872,0.0,0.8228288292884827,0.0,0.0,3.0,17.0,2.0,1.0,0.0265999995172023,0.1232652887701988,-6.183985710144043
AMKVDSKPNNMCFA-NTUHNPAUSA-N,AMKVDSKPNNMCFA,Cc1cc(C)nc(N/N=C/c2sccc2C)n1,geom_drugs,True,batch5,-5.2496137619018555,0.3141740560531616,2.719966173171997,3.885383129119873,2.4379615783691406,0.8007455468177795,0.9699826836586,0.6719930768013,0.6470588445663452,1.0,2.048426389694214,0.0,0.0,5.450249671936035,0.1129723265767097,0.0,0.66910719871521,0.0,0.0,3.0,12.0,3.0,0.0,0.0,0.156868115067482,-5.2496137619018555
AMMOMAORSKJZTH-GQCTYLIASA-N,AMMOMAORSKJZTH,COc1ccccc1/C=C/CN1CCSCC1,geom_drugs,True,batch5,-5.901581764221191,0.3140731155872345,1.190683364868164,2.74420428276062,2.765972375869751,0.8638279438018799,1.0,1.0,0.8235294222831726,0.0,2.2142844200134277,0.0,0.0477482117712497,4.414538860321045,0.0,0.1380843818187713,1.0,0.0,0.0,4.0,26.0,2.0,1.0,0.0,0.1576507836580276,-5.901581764221191
ANBGGXNXXLMVSR-UHFFFAOYSA-N,ANBGGXNXXLMVSR,Cc1noc(NC(=O)c2cccc(C(F)(F)F)c2)c1Cl,geom_drugs,True,batch5,-5.424509048461914,0.2912026643753052,3.5629584789276123,4.859360218048096,2.1647348403930664,0.8240000009536743,0.9424740672111512,0.6817218661308289,0.6000000238418579,1.0,2.0901498794555664,0.0,5.666438937623752e-06,8.457613945007324,0.0150276003405451,0.011365464888513,0.3384608328342438,0.0,0.0,3.0,11.0,4.0,1.0,0.0,0.159947320818901,-5.424509048461914
ANBHGBQJYFEVSD-UHFFFAOYSA-N,ANBHGBQJYFEVSD,Cc1ccc(C(=O)Nc2nc(=O)n(C)s2)cc1,geom_drugs,True,batch5,-5.027695655822754,0.3193423748016357,3.987879037857056,3.661875486373902,0.8555485606193542,0.7584229111671448,0.7826844453811646,0.3728773891925812,0.5882353186607361,0.0,2.1733336448669434,0.0,0.0203772652894258,1.449674129486084,0.5683139562606812,0.0438304990530014,0.5717127919197083,0.0,0.0,3.0,7.0,5.0,0.0,0.066500000655651,0.138941615819931,-5.027695655822754
ANHCYNHTKSMBLG-UHFFFAOYSA-N,ANHCYNHTKSMBLG,CCOC(=O)C1CCCN(Cc2ccccc2Cl)C1,geom_drugs,True,batch5,-6.0505475997924805,0.2744138240814209,2.158705472946167,3.5868067741394043,2.165841579437256,0.941706120967865,1.0,1.0,0.7368420958518982,0.0,2.4037086963653564,0.0,0.0210681594908237,4.726576805114746,0.1472874581813812,0.0754536986351013,0.4232725501060486,0.0,0.0,5.0,27.0,1.0,2.0,0.0,0.1614707708358764,-6.0505475997924805
ANHUKWKMZARAQB-HPYCBCPESA-N,ANHUKWKMZARAQB,O=C(/C(=C/O)N=Nc1ccccc1)c1cccs1,geom_drugs,True,batch5,-4.9512858390808105,0.318349689245224,2.808175563812256,3.761715650558472,2.7789957523345947,0.7945519685745239,0.9684175252914428,0.6201061010360718,0.6666666865348816,1.0,1.7289968729019165,0.0,0.0,5.382539749145508,0.0924286246299743,0.0,0.4688349068164825,0.0,0.0,2.0,10.0,4.0,1.0,0.0336666665971279,0.130999356508255,-4.9512858390808105
ANQFXZKIHALIGT-UHFFFAOYSA-N,ANQFXZKIHALIGT,O=C(NCCO)C1(c2ccccc2)CCCC1,geom_drugs,True,batch5,-4.920461177825928,0.2930080592632293,3.737492322921753,3.858862161636353,0.9729222059249878,0.8279856443405151,1.0,0.9711086750030518,0.6470588445663452,2.0,1.8532731533050537,0.0,0.0,4.3593316078186035,0.4995799958705902,0.0,1.0,0.0,0.0,5.0,19.0,1.0,2.0,0.0,0.4356106221675873,-4.920461177825928
ANUTXYRPIOYFHW-UHFFFAOYSA-N,ANUTXYRPIOYFHW,O=C(O)Cc1csc(Nc2cccc(Cl)c2)n1,geom_drugs,True,batch5,-4.811288356781006,0.3392874300479889,2.2262256145477295,3.3381705284118652,2.7267632484436035,0.767541229724884,0.9684175252914428,0.6201061010360718,0.7058823704719543,1.0,1.815213322639465,0.0,0.0,2.8877058029174805,0.0,0.0,0.2589206993579864,0.0,0.0,5.0,11.0,4.0,3.0,0.0370000004768371,0.1951872855424881,-4.811288356781006
AODKAVPABUIILS-UHFFFAOYSA-N,AODKAVPABUIILS,CCc1nccn1Cc1cc(C=O)ccc1OC,geom_drugs,True,batch5,-6.376003265380859,0.3822704553604126,0.5085861682891846,2.1079647541046143,3.417494535446167,0.8338064551353455,1.0,1.0,0.8888888955116272,0.0,2.230391263961792,0.0,0.1620352417230606,2.932631015777588,0.7595792412757874,0.1649570912122726,0.4757945537567138,0.0,0.0,11.0,27.0,3.0,1.0,0.0,0.2061894387006759,-6.376003265380859
AOTGWRVCPVLSPA-UHFFFAOYSA-N,AOTGWRVCPVLSPA,COc1ccc(Nc2ccccc2C(=O)O)cc1,geom_drugs,True,batch5,-5.85425329208374,0.3416774570941925,0.2412941306829452,1.7015453577041626,3.3241918087005615,0.7873548269271851,1.0,1.0,0.9444444179534912,0.0,2.2405340671539307,0.0,0.0,4.162461280822754,0.0,0.0,0.2115302383899688,0.0,0.0,5.0,21.0,4.0,4.0,0.0,0.5216119289398193,-5.85425329208374
AOUVLNIWIBVXMK-UHFFFAOYSA-N,AOUVLNIWIBVXMK,CC12CN3CC(C)(CN(C1)C3c1ccc(Br)cc1O)C2,geom_drugs,True,batch5,-6.154013156890869,0.3002063930034637,2.968461036682129,2.215341567993164,2.1468777656555176,0.9663082361221312,1.0,0.9962564706802368,0.699999988079071,1.0,1.8086849451065063,0.0,0.1112583428621292,2.7273895740509033,0.9467214941978456,0.1176477596163749,1.0,2.0,1.7047239542007446,12.0,17.0,3.0,2.0,0.0,0.163975715637207,-6.154013156890869
AOYGMEPSXVHVNP-UHFFFAOYSA-N,AOYGMEPSXVHVNP,O=C(NC(N1CCCC1)C(Cl)(Cl)Cl)c1ccccc1,geom_drugs,True,batch5,-5.278971195220947,0.2320500463247299,3.727632761001587,4.979752540588379,2.5388331413269043,0.9493046402931212,0.9150460958480836,0.7716982960700989,0.5263158082962036,1.0,2.055536985397339,0.0,0.0,3.929513692855835,0.0,0.0,0.2884138524532318,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1671985834836959,-5.278971195220947
AOYLGAWEXWQMBZ-UHFFFAOYSA-N,AOYLGAWEXWQMBZ,O=C1CC(N2CCCCC2)C(=O)N1c1ccccc1,geom_drugs,True,batch5,-7.549764156341553,0.3404232561588287,1.2831637859344482,1.58423912525177,3.1866564750671387,0.8682724237442017,1.0,1.0,0.7894737124443054,0.0,2.3853721618652344,0.0,0.1111491248011589,3.9184916019439697,0.3043866157531738,0.1264605373144149,0.5246729850769043,0.0,0.0,8.0,22.0,4.0,1.0,0.0,0.1739820092916488,-7.549764156341553
APAWBOUGMPJQKM-UHFFFAOYSA-N,APAWBOUGMPJQKM,CN(C)c1ccc(CN2CCCC(O)C2)cc1,geom_drugs,True,batch5,-7.39982271194458,0.3057652413845062,1.4291218519210815,2.8838319778442383,2.8456459045410156,0.8602150678634644,1.0,1.0,0.7647058963775635,1.0,1.78401780128479,0.0,0.0474418625235557,4.452930927276611,0.0,0.1404864490032196,1.0,0.0,0.0,9.0,27.0,2.0,2.0,0.0,0.1576995253562927,-7.39982271194458
APBMWRVOIVNADD-UHFFFAOYSA-N,APBMWRVOIVNADD,N#Cc1c(NC(=O)C2CC2)sc2c1CCCCC2,geom_drugs,True,batch5,-5.610352516174316,0.2877975404262543,2.6741747856140137,1.852944254875183,1.7112324237823486,0.853792130947113,1.0,0.9970521926879884,0.7222222089767456,1.0,1.847672700881958,0.0,0.0,4.501584053039551,0.6994462609291077,0.0,0.2414849400520324,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.4444632530212402,-5.610352516174316
APFRRPXOMMIPSS-UHFFFAOYSA-N,APFRRPXOMMIPSS,CN1CCCN(C(=O)CSc2ccccc2)CC1,geom_drugs,True,batch5,-6.776716232299805,0.2783963084220886,1.1259539127349854,2.5074071884155273,2.9359755516052246,0.9061791896820068,1.0,1.0,0.8888888955116272,0.0,2.239623546600342,0.0,0.0077578737400472,6.05750846862793,0.2963988780975342,0.1194854006171226,0.3808618783950805,0.0,0.0,4.0,25.0,2.0,1.0,0.0,0.1932655423879623,-6.776716232299805
APLGEAWUXWPDAF-UHFFFAOYSA-N,APLGEAWUXWPDAF,CNC(=O)NC(=S)NC(=O)c1ccccc1Cl,geom_drugs,True,batch5,-6.094313621520996,0.3261135220527649,1.0510902404785156,2.0563783645629883,3.373466968536377,0.7815914154052734,1.0,0.85518878698349,0.8823529481887817,2.0,1.8438817262649536,0.0,0.0,5.351040363311768,0.1866541504859924,0.0,0.699397087097168,0.0,0.0,1.0,14.0,4.0,3.0,0.1363999992609024,0.1773792505264282,-6.094313621520996
APXZUVPDTDYCQH-UHFFFAOYSA-N,APXZUVPDTDYCQH,CC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-6.203457355499268,0.3098488748073578,2.845000743865967,2.5553174018859863,2.1174423694610596,0.8865089416503906,1.0,0.9232904314994812,0.6499999761581421,0.0,2.3508636951446533,0.0,0.0612853020429611,2.620032787322998,0.3160479366779327,0.0666617006063461,0.8031222224235535,1.0,0.3536086082458496,7.0,19.0,3.0,0.0,0.0,0.1847919225692749,-6.203457355499268
APYIVQOKMPJKFX-UHFFFAOYSA-N,APYIVQOKMPJKFX,CCOC(=O)C1=C(C)NC(=O)CC1c1ccccc1,geom_drugs,True,batch5,-2.7973854541778564,0.2934896945953369,3.935677528381348,2.872721910476685,0.9442768096923828,0.8750393986701965,0.94501131772995,0.7457547783851624,0.5789473652839661,0.0,2.2425906658172607,0.0,0.044446013867855,3.4384195804595947,0.6463784575462341,0.0450821444392204,0.2087100893259048,0.0,0.0,11.0,14.0,3.0,2.0,0.0,0.5604566931724548,-2.7973854541778564
AQCRFYZUUVTQLB-UHFFFAOYSA-N,AQCRFYZUUVTQLB,CCC(C(=O)Nc1ccc(C)cc1)c1ccccc1,geom_drugs,True,batch5,-5.362915515899658,0.2427282184362411,3.366596221923828,4.203568458557129,2.6678638458251953,0.9089892506599426,0.9150460958480836,0.7716982960700989,0.5263158082962036,1.0,1.973568320274353,0.0,0.0,4.726109504699707,0.1507400125265121,0.0,0.5242958068847656,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1410257965326309,-5.362915515899658
AQFNICVBXIOIHZ-VIZOYTHASA-N,AQFNICVBXIOIHZ,CC(C)(C)NC(=S)N/N=C/c1c(Cl)cccc1Cl,geom_drugs,True,batch5,-6.303532123565674,0.259674608707428,2.1496174335479736,2.9277608394622803,1.7918914556503296,0.923039436340332,1.0,0.8689863085746765,0.7222222089767456,1.0,1.897943139076233,0.0,0.0,3.807311534881592,0.5480414032936096,0.0,1.0,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.1804202049970626,-6.303532123565674
AQFOLPFFJUJHET-UHFFFAOYSA-N,AQFOLPFFJUJHET,O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1F,geom_drugs,True,batch5,-5.885983943939209,0.3040564060211181,3.6058554649353023,3.952158927917481,1.1038823127746582,0.8263512253761292,1.0,0.8454599976539612,0.6000000238418579,1.0,1.9405161142349243,0.0,0.0,5.095915794372559,0.3987562656402588,0.0,0.5012720227241516,0.0,0.0,8.0,16.0,3.0,3.0,0.0,0.1707666963338852,-5.885983943939209
AQGDPOPCSKAHEN-UHFFFAOYSA-N,AQGDPOPCSKAHEN,O=S(=O)(NC1=NCCCCC1)c1ccccc1Cl,geom_drugs,True,batch5,-6.172574996948242,0.2930895686149597,0.7921261191368103,1.2664321660995483,3.114813804626465,0.8628243803977966,1.0,1.0,0.8888888955116272,0.0,2.3245677947998047,0.0,0.0,1.7997870445251465,0.3075201511383056,0.0,1.0,0.0,0.0,6.0,19.0,4.0,1.0,0.0,0.4299583435058594,-6.172574996948242
AQHACEMCZULYGG-UHFFFAOYSA-N,AQHACEMCZULYGG,Fc1ccc(CNC(=S)NC2CCCCCC2)cc1,geom_drugs,True,batch5,-6.035571575164795,0.2534609735012054,1.9771398305892944,3.392073392868042,2.231618881225586,0.94847309589386,1.0,0.995836079120636,0.7368420958518982,1.0,2.071524143218994,0.0,0.0,3.155066728591919,0.5114060640335083,0.0,1.0,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.2234481573104858,-6.035571575164795
AQKMIQAXYJVVJW-UHFFFAOYSA-N,AQKMIQAXYJVVJW,CN(NC(=O)c1c(Cl)cccc1Cl)c1cccc(Cl)n1,geom_drugs,True,batch5,-6.240877151489258,0.2700746357440948,2.265746831893921,1.9317766427993777,2.37038254737854,0.9216344356536864,1.0,1.0,0.75,0.0,2.2495312690734863,0.0,0.0,2.021647691726685,0.2095076292753219,0.0,0.7351205945014954,0.0,0.0,6.0,17.0,3.0,0.0,0.0,0.2865130007266998,-6.240877151489258
AQNCUUIANDEMCX-UHFFFAOYSA-N,AQNCUUIANDEMCX,Cc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12,geom_drugs,True,batch5,-4.714217185974121,0.2479702532291412,3.9988064765930176,4.636736869812012,1.903123378753662,0.9102222323417664,0.9053905010223388,0.7935730814933777,0.550000011920929,1.0,2.029067277908325,0.0,0.0179091747850179,5.043326377868652,0.0,0.0837572962045669,0.1161865070462226,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.1844983994960785,-4.714217185974121
ARAMKUDBGYHTQI-UHFFFAOYSA-O,ARAMKUDBGYHTQI,Cc1c(C)n(CC(O)C[NH+]2CCOCC2)c2ccccc12,geom_drugs,True,batch5,-4.884484767913818,0.2536576092243194,3.184968948364258,4.32919454574585,2.628005027770996,1.0243440866470337,1.0,1.0,0.6190476417541504,0.0,2.2596590518951416,0.0,0.0,4.198336124420166,0.0,0.0,0.0442677326500415,0.0,0.0,7.0,25.0,4.0,2.0,0.0,0.1762305051088333,-4.884484767913818
ARFDFBKFNRBZEE-UHFFFAOYSA-N,ARFDFBKFNRBZEE,Cc1cccc(C)c1NC(=O)CSC(=S)N1CCCC1,geom_drugs,True,batch5,-5.428028583526611,0.254861831665039,1.8652658462524416,3.2425684928894043,3.0356557369232178,1.0089749097824097,1.0,0.9970521926879884,0.75,0.0,2.19488525390625,0.0,0.0,3.6551191806793217,0.0,0.0,0.5282954573631287,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.1577358543872833,-5.428028583526611
ARSSTUMLUBGFSA-UHFFFAOYSA-N,ARSSTUMLUBGFSA,Cc1cc(F)ccc1NCC(=O)Nc1ccccc1Br,geom_drugs,True,batch5,-5.4043803215026855,0.2600993514060974,2.5042755603790283,3.4368679523468018,2.55816912651062,0.9215483665466307,1.0,0.9220743179321288,0.6499999761581421,1.0,1.863883137702942,0.0,0.0,4.283282279968262,0.2500204741954803,0.0,0.7481499314308167,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1520770937204361,-5.4043803215026855
ARYUXFNGXHNNDM-UHFFFAOYSA-N,ARYUXFNGXHNNDM,COc1cc(NC(=O)c2ccccn2)ccc1Cl,geom_drugs,True,batch5,-5.356079578399658,0.3350937962532043,1.838485836982727,3.1259236335754395,2.171767473220825,0.796100378036499,1.0,0.9670400023460388,0.7777777910232544,0.0,2.315845727920532,0.0,0.0,2.7425854206085205,0.0,0.0,0.6437070369720459,0.0,0.0,1.0,17.0,3.0,1.0,0.0,0.1887538731098175,-5.356079578399658
ASGIOANCBWOVCU-UHFFFAOYSA-N,ASGIOANCBWOVCU,Cc1ccc(NC(=O)CN2CCOCC2)cc1,geom_drugs,True,batch5,-5.271584987640381,0.2930572926998138,3.0437066555023193,4.090297222137451,2.726389169692993,0.8110967874526978,0.9150460958480836,0.7716982960700989,0.5882353186607361,1.0,2.0945568084716797,0.0,0.0,4.6894073486328125,0.0,0.0,0.5408210158348083,0.0,0.0,2.0,15.0,2.0,0.0,0.0,0.1433833837509155,-5.271584987640381
ASJLRULUJVZGMJ-UHFFFAOYSA-N,ASJLRULUJVZGMJ,Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,geom_drugs,True,batch5,-5.036725997924805,0.2341918498277664,4.196633815765381,5.272273063659668,2.2057158946990967,0.9739354848861694,0.9409895539283752,0.7976417541503906,0.4761904776096344,1.0,2.08552622795105,0.0,0.0,4.320344924926758,0.2821302115917206,0.0,0.7068461775779724,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.1587276756763458,-5.036725997924805
ASRBODJXWKHSDD-PTNGSMBKSA-N,ASRBODJXWKHSDD,Cn1cccc1CC(=O)N/N=C\c1ccccc1,geom_drugs,True,batch5,-5.378688812255859,0.3156190514564514,1.52661395072937,3.1246724128723145,2.4909462928771973,0.8239426612854004,1.0,0.9970521926879884,0.7777777910232544,0.0,2.491443157196045,0.0,0.0,2.2434659004211426,0.0394472628831863,0.0,0.713230311870575,0.0,0.0,7.0,20.0,4.0,1.0,0.0,0.138963833451271,-5.378688812255859
ASTPLJPNQUONOY-UHFFFAOYSA-N,ASTPLJPNQUONOY,Cc1cc(C)nc(NC(=O)c2ccc(Cl)cc2)n1,geom_drugs,True,batch5,-4.922956466674805,0.3234984278678894,0.6509478688240051,1.324609875679016,3.0040743350982666,0.8122437000274658,1.0,1.0,0.8888888955116272,0.0,2.254035234451294,0.0,0.0,1.5957952737808228,0.4206818044185638,0.0,0.7588781714439392,0.0,0.0,1.0,15.0,4.0,0.0,0.0,0.1148114204406738,-4.922956466674805
ASVULYVVYQJTBX-NTUHNPAUSA-N,ASVULYVVYQJTBX,Cc1ccsc1/C=N/NC(=O)c1sccc1C,geom_drugs,True,batch5,-4.96013069152832,0.3079339563846588,3.3793210983276367,3.2693920135498047,0.8923946619033813,0.8074838519096375,0.9643957614898682,0.6719930768013,0.6470588445663452,1.0,2.0042290687561035,0.0,0.0,4.799778461456299,0.4313508570194244,0.0,0.2952107489109039,0.0,0.0,8.0,12.0,3.0,0.0,0.0,0.1569662690162658,-4.96013069152832
ASXGJMSKWNBENU-CQSZACIVSA-O,ASXGJMSKWNBENU,CCC[NH+](CCC)[C@@H]1CCc2cccc(O)c2C1,geom_drugs,True,batch5,-5.989651203155518,0.2999266386032104,2.5402536392211914,3.286724328994751,1.779401183128357,0.9436272382736206,1.0,1.0,0.7777777910232544,1.0,1.8505849838256836,0.0,0.1009424179792404,2.9250476360321045,0.7677317261695862,0.102868340909481,1.0,1.0,0.350542277097702,7.0,23.0,2.0,2.0,0.0,0.1351835578680038,-5.989651203155518
ASXGJMSKWNBENU-UHFFFAOYSA-O,ASXGJMSKWNBENU,CCC[NH+](CCC)C1CCc2cccc(O)c2C1,geom_drugs,True,batch5,-5.943963527679443,0.2622871696949005,2.9855103492736816,3.9562175273895264,1.8473042249679563,0.943913996219635,1.0,1.0,0.7222222089767456,1.0,2.027050256729126,0.0,0.0174400359392166,5.870241165161133,0.0681396201252937,0.1036806479096412,0.8824173808097839,1.0,0.6030968427658081,9.0,22.0,2.0,1.0,0.0,0.1405483186244964,-5.943963527679443
ATJPURSWLIMVNB-UHFFFAOYSA-N,ATJPURSWLIMVNB,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(Cl)cc2)c1Cl,geom_drugs,True,batch5,-4.493515491485596,0.2366620600223541,3.980774402618408,4.978964805603027,2.6557750701904297,0.8826953172683716,0.85101318359375,0.7076653242111206,0.4761904776096344,1.0,2.091567039489746,0.0,9.65512008406222e-05,7.265926361083984,0.1038485690951347,0.0120420521125197,0.4425295293331146,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.1302400827407837,-4.493515491485596
ATNMJYCSSCNVMR-UHFFFAOYSA-N,ATNMJYCSSCNVMR,O=S(=O)(NCc1ccccn1)c1ccccc1,geom_drugs,True,batch5,-5.370901584625244,0.3554238975048065,0.6931667327880859,2.368600368499756,3.0469648838043213,0.769749104976654,1.0,0.9192217588424684,0.8823529481887817,0.0,2.35778284072876,0.0,0.0,2.507333278656006,0.0,0.0,0.8555423617362976,0.0,0.0,3.0,17.0,4.0,0.0,0.0,0.2985073626041412,-5.370901584625244
ATSBNUYSYDJOLM-UHFFFAOYSA-N,ATSBNUYSYDJOLM,O=C(CN1CCCCCC1)NCc1ccccc1,geom_drugs,True,batch5,-6.0876264572143555,0.3260715305805206,1.3355132341384888,2.6930840015411377,2.9443395137786865,0.8982939124107361,1.0,1.0,0.7777777910232544,0.0,2.2847509384155273,0.0,0.1075188890099525,3.535095453262329,0.4630556404590606,0.1105799525976181,1.0,0.0,0.0,6.0,24.0,3.0,2.0,0.0,0.1428423523902893,-6.0876264572143555
ATXDSEKPJADSNP-UHFFFAOYSA-N,ATXDSEKPJADSNP,COc1ccccc1NC(=O)c1sc(Cl)nc1C,geom_drugs,True,batch5,-4.818534851074219,0.3159566223621368,2.028262138366699,3.4027156829833984,2.4384284019470215,0.8234265446662903,1.0,0.7814270853996277,0.7777777910232544,0.0,2.2403862476348877,0.0,0.0,2.4393513202667236,0.0,0.0,0.5951123833656311,0.0,0.0,5.0,12.0,4.0,2.0,0.0,0.1251672208309173,-4.818534851074219
ATXHVCQZZJYMCF-UHFFFAOYSA-N,ATXHVCQZZJYMCF,C=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,geom_drugs,True,batch5,-5.091203212738037,0.2503380179405212,3.534930944442749,4.143261432647705,1.7337098121643066,1.1359426975250244,1.0,1.0,0.6818181872367859,0.0,2.16373872756958,0.0,0.0,7.611484050750732,0.271526038646698,0.0,0.4528045356273651,0.0,0.0,11.0,33.0,0.0,0.0,0.0,0.2082704305648803,-5.091203212738037
ATZUXYPQKXMKII-PJQLUOCWSA-N,ATZUXYPQKXMKII,Cc1ccsc1/C=N/Nc1nc(Cl)c(Cl)cc1Cl,geom_drugs,True,batch5,-5.410643100738525,0.2760196626186371,2.7491917610168457,3.5620484352111816,1.7530537843704224,0.8619641661643982,0.9699826836586,0.6719930768013,0.6111111044883728,1.0,1.9426780939102173,0.0,0.0,4.939079284667969,0.0,0.0,0.4274523556232452,0.0,0.0,2.0,12.0,3.0,0.0,0.0,0.2263146042823791,-5.410643100738525
ATZVABJICXBYTC-UHFFFAOYSA-N,ATZVABJICXBYTC,CC1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC(C)O1,geom_drugs,True,batch5,-5.355916976928711,0.263811856508255,4.17395544052124,3.50076961517334,0.4830110967159271,0.9270250797271729,0.9333195090293884,0.845880389213562,0.5714285969734192,0.0,2.328965425491333,0.0,0.0264625828713178,2.9950382709503174,0.5722070932388306,0.0267419647425413,1.0,0.0,0.0,7.0,15.0,1.0,3.0,0.0,0.1745920330286026,-5.355916976928711
AUHVYHZLISVTFW-UHFFFAOYSA-N,AUHVYHZLISVTFW,Cc1csc(NC(=O)c2cc3c(s2)CCCC3)n1,geom_drugs,True,batch5,-5.892650127410889,0.2879415154457092,4.081913948059082,5.069368362426758,2.6334896087646484,0.846709668636322,0.9849061965942384,0.8973469734191895,0.5555555820465088,1.0,1.930475115776062,0.0,0.0,5.780865669250488,0.089593268930912,0.0,0.5121888518333435,0.0,0.0,5.0,18.0,0.0,0.0,0.0,0.156270295381546,-5.892650127410889
AUINWHFNCUUISO-UHFFFAOYSA-N,AUINWHFNCUUISO,O=[N+]([O-])c1ccc(N2CCc3ccccc3C2)cc1,geom_drugs,True,batch5,-7.01674222946167,0.3126242756843567,1.7472865581512451,3.2365732192993164,2.5369715690612793,0.8285878300666809,1.0,1.0,0.8421052694320679,0.0,2.4006426334381104,0.0,0.0,5.3029584884643555,0.3125074505805969,0.0,0.7892493605613708,0.0,0.0,6.0,28.0,1.0,1.0,0.0,0.1922550350427627,-7.01674222946167
AUJNCPOCHMPBSL-UHFFFAOYSA-N,AUJNCPOCHMPBSL,CCC(CC)NC(=O)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch5,-5.195730209350586,0.3220683634281158,2.8916287422180176,3.61237907409668,1.5767453908920288,0.8284157514572144,1.0,0.9014156460762024,0.6470588445663452,1.0,1.9097661972045896,0.0,0.0429656766355037,2.9142978191375732,0.6031527519226074,0.0438514612615108,0.5808260440826416,0.0,0.0,9.0,20.0,3.0,2.0,0.0,0.2008990198373794,-5.195730209350586
AUNDLZOHKVYGOI-UHFFFAOYSA-N,AUNDLZOHKVYGOI,O=C(Nc1nncs1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.474064826965332,0.3005285561084747,2.6489176750183105,3.4273290634155273,1.7426302433013916,0.8319140076637268,1.0,1.0,0.7222222089767456,1.0,2.0641846656799316,0.0,0.0,4.163512706756592,0.3004995882511139,0.0,0.6589748859405518,0.0,0.0,9.0,26.0,2.0,1.0,0.0,0.1439350396394729,-6.474064826965332
AUOJVBYBILOEAK-UHFFFAOYSA-N,AUOJVBYBILOEAK,CCC(=O)Nc1cc2[nH]c(=O)cc(C)c2cc1C,geom_drugs,True,batch5,-6.6928534507751465,0.3080018758773803,1.9558815956115725,3.2893660068511963,2.5220212936401367,0.8203297257423401,1.0,1.0,0.7777777910232544,1.0,2.0060105323791504,0.0,0.0,6.24773645401001,0.1575187444686889,0.0,0.6706831455230713,0.0,0.0,7.0,20.0,3.0,2.0,0.02449999935925,0.1370972543954849,-6.6928534507751465
AUTUDPBMJAOGQU-HKUYNNGSSA-N,AUTUDPBMJAOGQU,Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.7389235496521,0.206602931022644,5.324506759643555,6.158212184906006,1.323886752128601,1.2164874076843262,0.8595577478408813,0.7721186280250549,0.3928571343421936,1.0,1.985117554664612,0.0,0.0037122755311429,6.05407190322876,0.0,0.056895937770605,0.4064232409000397,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.2377282828092575,-5.7389235496521
AUTUDPBMJAOGQU-UHFFFAOYSA-N,AUTUDPBMJAOGQU,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.6548309326171875,0.2224159687757492,5.3518171310424805,5.8258867263793945,2.4852123260498047,1.2152258157730105,0.8595577478408813,0.7721186280250549,0.3928571343421936,0.0,2.2224831581115723,0.0,0.0166267696768045,4.699348449707031,0.0173335466533899,0.0583332851529121,0.6258474588394165,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.2961589395999908,-5.6548309326171875
AUUPJFHVBZXKHL-UHFFFAOYSA-N,AUUPJFHVBZXKHL,N#CC1(Nc2ccccc2)C(=O)Nc2ccccc21,geom_drugs,True,batch5,-6.409609794616699,0.3195181787014007,3.2219760417938232,4.377704620361328,2.396958112716675,0.8037276268005371,1.0,0.86733478307724,0.6842105388641357,1.0,1.8682337999343872,0.0,0.0,4.246725559234619,0.3074086904525757,0.0,0.6682235598564148,0.0,0.0,6.0,15.0,3.0,1.0,0.0615000016987323,0.215504840016365,-6.409609794616699
AVBPKESBYDKXKV-AWNIVKPZSA-N,AVBPKESBYDKXKV,Cc1nnc(C)n1/N=C/c1cc(Br)ccc1O,geom_drugs,True,batch5,-5.312750339508057,0.3068630397319793,3.986963987350464,4.654709339141846,1.3811306953430176,0.7762867212295532,0.8664321303367615,0.7230842709541321,0.5882353186607361,1.0,1.6013033390045166,0.0,0.0,4.885509014129639,0.0,0.0,0.4264695942401886,0.0,0.0,2.0,12.0,2.0,0.0,0.0219999998807907,0.1607491672039032,-5.312750339508057
AVEDXUCTNRSAQE-UHFFFAOYSA-N,AVEDXUCTNRSAQE,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc21,geom_drugs,True,batch5,-4.095799446105957,0.210625484585762,5.099137306213379,5.070175647735596,1.0193917751312256,1.144630789756775,0.8414044380187988,0.6979365348815918,0.375,0.0,2.368694543838501,0.0,0.0,5.478832244873047,0.1491577625274658,0.0,0.6401995420455933,0.0,0.0,8.0,14.0,1.0,0.0,0.0,0.2059053778648376,-4.095799446105957
AVFQMEROHOFTEF-UHFFFAOYSA-N,AVFQMEROHOFTEF,CCNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2,geom_drugs,True,batch5,-3.41521954536438,0.1617190390825271,6.404634475708008,5.705256938934326,-0.3484427630901336,0.981849491596222,0.6555513143539429,0.4507078230381012,0.304347813129425,1.0,1.971273183822632,0.0,0.0,4.439286231994629,0.4166817367076874,0.0,0.7136455774307251,0.0,0.0,1.0,10.0,3.0,2.0,0.0,0.2002242505550384,-3.41521954536438
AVPDGEICJHEPCP-UHFFFAOYSA-N,AVPDGEICJHEPCP,CSc1ccc(C#N)cc1NC(=O)c1ccccc1,geom_drugs,True,batch5,-5.350296497344971,0.2715824842453003,3.856438398361206,4.244001865386963,1.7078851461410522,0.8612186312675476,0.9507184028625488,0.7198113203048706,0.5789473652839661,1.0,1.9172353744506836,0.0,0.0,3.7415659427642822,0.0,0.0,0.2871549725532532,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.1565320789813995,-5.350296497344971
AVUUKLPJAUFQCC-UHFFFAOYSA-N,AVUUKLPJAUFQCC,Cc1cc(C)c2nc(SC3CCOC3=O)cc(C)c2c1,geom_drugs,True,batch5,-5.470238208770752,0.2646499276161194,3.580120086669922,2.7567362785339355,2.056786060333252,0.930207908153534,0.9588088393211364,0.6719930768013,0.550000011920929,1.0,1.76059889793396,0.0,0.0382612086832523,2.525336503982544,0.2809749841690063,0.0857448875904083,1.0,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1477602571249008,-5.470238208770752
AVYUVLHWLSMEJX-VOTSOKGWSA-N,AVYUVLHWLSMEJX,O=C(/C=C/c1c(F)cccc1Cl)Nc1cccnc1,geom_drugs,True,batch5,-6.909963130950928,0.3040379285812378,2.743955612182617,1.5091034173965454,1.396307110786438,0.8263799548149109,1.0,0.9318031668663024,0.6842105388641357,1.0,1.883893370628357,0.0,0.0,2.6247384548187256,0.7766145467758179,0.0,0.1131647303700447,1.0,0.999976933002472,8.0,16.0,2.0,1.0,0.0,0.127738744020462,-6.909963130950928
AWJJYONBSJNQOB-UHFFFAOYSA-N,AWJJYONBSJNQOB,Cc1ccc(NC(=S)NC(=O)C2CCC2)cc1C,geom_drugs,True,batch5,-5.442267417907715,0.2727324068546295,2.904719352722168,2.8886513710021973,1.087687373161316,0.8853906989097595,1.0,0.8973469734191895,0.6666666865348816,1.0,2.0052576065063477,0.0,0.0,5.335888385772705,0.5208484530448914,0.0,0.3478506803512573,0.0,0.0,9.0,18.0,2.0,2.0,0.0,0.1555231064558029,-5.442267417907715
AWZHFUMNBBNKNS-UHFFFAOYSA-N,AWZHFUMNBBNKNS,O=C1CCC([N+](=O)[O-])C(c2ccccc2Br)N1,geom_drugs,True,batch5,-6.145805358886719,0.3421970307826996,2.140601873397827,1.6255717277526855,2.1991374492645264,0.7738208174705505,1.0,1.0,0.9411764740943908,1.0,2.0455167293548584,0.0,0.0,3.0554375648498535,0.3663029074668884,0.0,0.7262201905250549,0.0,0.0,6.0,18.0,4.0,1.0,0.1632000058889389,0.1584946513175964,-6.145805358886719
AXBQCFIUWNUIBP-UHFFFAOYSA-N,AXBQCFIUWNUIBP,CSC(=NC#N)N1CCN(c2c(C)cccc2C)CC1,geom_drugs,True,batch5,-4.125779628753662,0.2695657908916473,3.662538290023804,4.6741557121276855,2.039123058319092,0.9835699200630188,1.0,0.7498234510421753,0.6000000238418579,0.0,2.173264741897583,0.0,0.0265787076205015,5.068300247192383,0.3818898499011993,0.0636084750294685,0.6516002416610718,0.0,0.0,3.0,15.0,4.0,1.0,0.0,0.1472100466489792,-4.125779628753662
AXECOEHWSUYONG-UHFFFAOYSA-N,AXECOEHWSUYONG,CC1CCCCC1NC(=O)c1cc2ccccc2o1,geom_drugs,True,batch5,-5.485814094543457,0.2348298579454422,3.944711923599243,3.3380331993103027,0.5161606669425964,0.8860501646995544,0.8494817614555359,0.7935730814933777,0.5263158082962036,1.0,1.9610096216201784,0.0,0.0,4.477334976196289,0.4192185401916504,0.0,0.673332691192627,0.0,0.0,10.0,14.0,1.0,2.0,0.0,0.1368812471628189,-5.485814094543457
AXHUPMKXGMVUKZ-UHFFFAOYSA-O,AXHUPMKXGMVUKZ,COc1ccc(OC(=O)N(C)C)c(C[NH+](C)C)c1,geom_drugs,True,batch5,-4.83419132232666,0.2913215160369873,1.470624327659607,2.997300863265991,2.9337573051452637,0.8855053782463074,1.0,1.0,0.8333333134651184,0.0,2.165048122406006,0.0,0.0191926881670951,4.18148946762085,0.2625896036624908,0.0488379187881946,0.5229660272598267,0.0,0.0,7.0,21.0,5.0,4.0,0.0,0.1612587124109268,-4.83419132232666
AXQUWWNYXSEOGU-UHFFFAOYSA-N,AXQUWWNYXSEOGU,COc1ccc2nc(N3C(=O)CNC3=S)sc2c1,geom_drugs,True,batch5,-6.646933555603027,0.3452029526233673,2.3244264125823975,3.2918429374694824,2.0214743614196777,0.7827669978141785,1.0,0.6679243445396423,0.7777777910232544,0.0,2.156456470489502,0.0,0.0,2.360076904296875,0.1762560755014419,0.0,0.6553227305412292,0.0,0.0,2.0,11.0,4.0,1.0,0.0,0.1880309432744979,-6.646933555603027
AYESWZOXRIYADI-UHFFFAOYSA-N,AYESWZOXRIYADI,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccn1,geom_drugs,True,batch5,-5.514770984649658,0.349319726228714,2.66927170753479,3.63611364364624,1.76589035987854,0.8034121990203857,1.0,0.7198113203048706,0.6666666865348816,0.0,2.189882516860962,0.0,0.0434984676539897,3.5000250339508057,0.3399447500705719,0.0444884411990642,0.5793747305870056,0.0,0.0,3.0,13.0,4.0,1.0,0.0,0.1791109293699264,-5.514770984649658
AYHDJPXWIPFMNR-VGOFMYFVSA-N,AYHDJPXWIPFMNR,COC(=O)N/N=C(\C)c1ccccc1OC(F)F,geom_drugs,True,batch5,-4.600337982177734,0.3468680679798126,1.7931548357009888,2.8228869438171387,2.202423334121704,0.7793835401535034,1.0,1.0,0.8333333134651184,1.0,2.0884828567504883,0.0,0.0200825296342372,2.151619672775269,0.8056826591491699,0.0264333244413137,1.0,0.0,0.0,9.0,19.0,3.0,2.0,0.0,0.2369073033332824,-4.600337982177734
AYJLYTFBLOMZSM-KPKJPENVSA-N,AYJLYTFBLOMZSM,O=C1NC(=S)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1,geom_drugs,True,batch5,-6.436203479766846,0.2700430452823639,0.8689240217208862,1.7491399049758911,3.142057418823242,0.8920716643333435,1.0,0.9767688512802124,0.800000011920929,1.0,1.9408588409423828,0.0,0.0,5.47183084487915,0.077251523733139,0.0,0.8492663502693176,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.4976802170276642,-6.436203479766846
AYTJXAGPYRAKAF-UHFFFAOYSA-O,AYTJXAGPYRAKAF,CC(C)(C)[NH2+]Cc1cc(Br)ccc1OCc1cccs1,geom_drugs,True,batch5,-5.215867519378662,0.2768522202968597,3.62081527709961,2.6610560417175293,1.2804369926452637,1.0377061367034912,0.988927960395813,0.8454599976539612,0.550000011920929,1.0,2.0713050365448,0.0,0.0817525461316108,4.4926581382751465,0.732914924621582,0.1241435185074806,0.5108628869056702,0.0,0.0,5.0,16.0,1.0,2.0,0.0,0.1485795229673385,-5.215867519378662
AYTVVQVBRKLBJO-UHFFFAOYSA-N,AYTVVQVBRKLBJO,O=C(CN1CCCCC1)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch5,-5.651285171508789,0.318261444568634,0.3984613716602325,1.61350417137146,3.0932869911193848,0.8508100509643555,1.0,1.0,0.7777777910232544,0.0,2.2982616424560547,0.0,0.0418634749948978,4.415642261505127,0.0,0.1211473420262336,0.2258119583129882,0.0,0.0,2.0,20.0,3.0,1.0,0.0,0.1225407868623733,-5.651285171508789
AYWWZSFNPKCEFK-UHFFFAOYSA-N,AYWWZSFNPKCEFK,Clc1ccc(-c2nc3ccc(Cl)cn3c2CN2CCCCC2)cc1,geom_drugs,True,batch5,-4.896230220794678,0.2558805048465729,3.919060230255127,4.404570579528809,1.5981186628341677,1.121978521347046,1.0,0.9808375239372252,0.5416666865348816,1.0,2.0853333473205566,0.0,0.0342470072209835,5.441451072692871,0.3204203248023987,0.1202562823891639,1.0,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1595651507377624,-4.896230220794678
AYZOLGZMOCTXNC-UHFFFAOYSA-N,AYZOLGZMOCTXNC,Cc1ccc(CCC(=O)NCc2ccccc2)o1,geom_drugs,True,batch5,-4.506738662719727,0.3012447953224182,2.059941053390503,3.1692826747894287,2.2170209884643555,0.8475412130355835,1.0,1.0,0.7777777910232544,0.0,2.3221800327301025,0.0,0.0,3.5658504962921143,0.0,0.0,0.7335640788078308,0.0,0.0,5.0,22.0,3.0,1.0,0.0,0.129762202501297,-4.506738662719727
AZBZDVGXVXNMCB-UHFFFAOYSA-N,AZBZDVGXVXNMCB,Cc1ccc2[nH]c(CCN(C)C)c(CC#N)c2c1,geom_drugs,True,batch5,-6.241508960723877,0.2799217700958252,2.896228075027466,4.302716255187988,2.308742046356201,0.8756129145622253,1.0,1.0,0.6666666865348816,1.0,1.923020839691162,0.0,0.0065467227250337,6.161231994628906,0.1107583418488502,0.1172531768679618,0.516985297203064,0.0,0.0,5.0,20.0,1.0,1.0,0.0,0.1213541999459266,-6.241508960723877
AZENWOFHMAQIEC-UHFFFAOYSA-N,AZENWOFHMAQIEC,CC(C)[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch5,-5.138670921325684,0.2500318884849548,3.51837420463562,4.466682434082031,1.937710881233215,1.2272688150405884,1.0,1.0,0.5600000023841858,0.0,2.1981396675109863,0.0,0.0,4.989563941955566,0.0,0.0,0.5665439963340759,0.0,0.0,15.0,32.0,2.0,2.0,0.0,0.2351794093847274,-5.138670921325684
AZFLZKNTUBLTDF-UHFFFAOYSA-N,AZFLZKNTUBLTDF,Cc1ccc(SCC(=O)NC2CCCCCC2)cc1,geom_drugs,True,batch5,-5.502991676330566,0.2579077482223511,1.7706987857818604,2.818159580230713,2.6827008724212646,0.9812759757041932,1.0,1.0,0.7368420958518982,0.0,2.2898740768432617,0.0,0.0,3.2119641304016113,0.4833621978759765,0.0,1.0,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1420222222805023,-5.502991676330566
AZOANLSLUNTCLG-UHFFFAOYSA-N,AZOANLSLUNTCLG,Cc1ccc2c(c1)C(=O)N(CCCCO)C2=O,geom_drugs,True,batch5,-7.386358737945557,0.3390857279300689,0.4581058919429779,1.6142231225967407,3.3595218658447266,0.7777777910232544,1.0,1.0,0.8823529481887817,1.0,1.717859983444214,0.0,0.0,1.7424418926239014,0.3480352163314819,0.0,0.7836823463439941,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.1774025112390518,-7.386358737945557
BAKONHLLIOUFIF-UHFFFAOYSA-N,BAKONHLLIOUFIF,O=C1C(C2=C(O)c3ccccc3C2=O)=Nc2ccccc21,geom_drugs,True,batch5,-6.650704383850098,0.3129348456859588,1.5593969821929932,1.6640006303787231,3.1092708110809326,0.8281003832817078,1.0,1.0,0.8095238208770752,0.0,2.10588002204895,0.0,0.0,2.7192366123199463,0.5990332365036011,0.0,0.6896893382072449,0.0,0.0,4.0,17.0,4.0,1.0,0.1121666654944419,0.1878431886434555,-6.650704383850098
BARHNQIBSQCCGC-UKTHLTGXSA-N,BARHNQIBSQCCGC,O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc(O)cc1,geom_drugs,True,batch5,-5.479316234588623,0.289015918970108,4.1456804275512695,4.0565032958984375,1.2263798713684082,0.8695627450942993,1.0,0.9670400023460388,0.6190476417541504,1.0,1.859975218772888,0.0,0.0205069482326507,5.009212493896484,0.4037879705429077,0.0464825108647346,0.5867468118667603,1.0,0.9562382102012634,4.0,17.0,2.0,1.0,0.0,0.1387313902378082,-5.479316234588623
BAXOVMGPHFXLME-UHFFFAOYSA-N,BAXOVMGPHFXLME,O=C(Nc1ccccc1N1CCCCC1)c1ccco1,geom_drugs,True,batch5,-4.218318939208984,0.1916994899511337,4.9215617179870605,4.051912307739258,1.7120623588562012,0.907784938812256,0.669335663318634,0.5463443398475647,0.4000000059604645,0.0,2.1391396522521973,0.0,0.0,4.61970853805542,0.6922721862792969,0.0,0.6585850119590759,0.0,0.0,4.0,10.0,2.0,2.0,0.0,0.1467433273792266,-4.218318939208984
BCEAOWDUQRYWIV-UHFFFAOYSA-N,BCEAOWDUQRYWIV,Cc1c(Br)cc(C(=O)OC2CCN(C)CC2)c(C)c1C,geom_drugs,True,batch5,-5.419954299926758,0.2706704437732696,0.945562481880188,2.5970797538757324,2.7869670391082764,1.0148530006408691,1.0,1.0,0.800000011920929,0.0,2.175936698913574,0.0,0.0362325236201286,1.3878633975982666,0.6906782388687134,0.0823449343442916,1.0,0.0,0.0,6.0,26.0,3.0,2.0,0.0,0.2361366003751754,-5.419954299926758
BCMRGEAATQZFCK-UHFFFAOYSA-O,BCMRGEAATQZFCK,OC(CCCC[NH+]1CCCCC1)c1ccccc1,geom_drugs,True,batch5,-6.106040000915527,0.2508504092693329,2.8189098834991455,3.7434492111206055,3.055036783218384,0.940043032169342,1.0,1.0,0.6666666865348816,2.0,1.876587510108948,0.0,0.0123027749359607,5.73524808883667,0.0,0.1227123439311981,0.6592856645584106,0.0,0.0,3.0,23.0,1.0,1.0,0.0,0.2282737493515014,-6.106040000915527
BCNWUSZGNAKVGY-UHFFFAOYSA-N,BCNWUSZGNAKVGY,CC1CCCCC1NC(=S)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-5.486846446990967,0.2481214702129364,3.918420791625977,3.887614488601685,0.7607378363609314,0.979698896408081,1.0,0.927359104156494,0.5789473652839661,1.0,1.8251891136169431,0.0,0.0,3.928500175476074,0.4220690727233886,0.0,0.7898097038269043,0.0,0.0,8.0,21.0,2.0,2.0,0.0,0.1391244828701019,-5.486846446990967
BCQTVJKBTWGHCX-UHFFFAOYSA-O,BCQTVJKBTWGHCX,Cc1cccc(C)c1NC(=O)CC12CCC[NH+]1CCC2,geom_drugs,True,batch5,-6.0766448974609375,0.2473814338445663,2.3349151611328125,3.7611641883850098,2.375898838043213,0.9853190183639526,1.0,1.0,0.75,1.0,1.9408625364303589,0.0,0.0,3.940073251724243,0.0,0.0,0.506161630153656,0.0,0.0,8.0,27.0,3.0,0.0,0.0,0.3129089772701263,-6.0766448974609375
BCQWGJAIXZYIBP-UHFFFAOYSA-N,BCQWGJAIXZYIBP,CCN1CCN(C(=S)c2ccc(SC)cc2)CC1,geom_drugs,True,batch5,-5.0944647789001465,0.2651475667953491,3.3889858722686768,4.284376621246338,2.1438512802124023,0.9424229264259338,1.0,0.8714034557342529,0.6666666865348816,0.0,2.2896785736083984,0.0,0.0008361620130017,7.367435932159424,0.2313734740018844,0.1285213828086853,0.776629626750946,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1332179754972458,-5.0944647789001465
BCRGADIVYUGOKJ-UHFFFAOYSA-N,BCRGADIVYUGOKJ,Cc1ccc(C2CC(c3ccc(Cl)cc3)=NNC2=O)cc1,geom_drugs,True,batch5,-6.674779891967773,0.2528508603572845,2.936462640762329,2.0051872730255127,2.4876089096069336,0.9514551758766174,1.0,1.0,0.6666666865348816,1.0,1.8364378213882449,0.0,0.0,2.127035856246948,0.4808041751384735,0.0,0.3507358431816101,0.0,0.0,10.0,21.0,3.0,0.0,0.0,0.1910667419433593,-6.674779891967773
BCWNVPJVVCNIAJ-UHFFFAOYSA-N,BCWNVPJVVCNIAJ,CCc1sc(C(=O)N2CCCN(C)CC2)cc1Br,geom_drugs,True,batch5,-6.639305591583252,0.2774550318717956,0.0958935990929603,1.6815956830978394,3.42228102684021,0.9376917481422424,1.0,1.0,0.8333333134651184,0.0,2.170273780822754,0.0,0.0257530137896537,5.068042278289795,0.2896913290023803,0.1232351288199424,0.0874486193060875,0.0,0.0,7.0,24.0,3.0,2.0,0.0,0.1386546045541763,-6.639305591583252
BDFOKTKJNMLZGR-UHFFFAOYSA-N,BDFOKTKJNMLZGR,O=C1NC2(CCCCC2)C(=O)N1c1ccc(Cl)cc1,geom_drugs,True,batch5,-7.608316421508789,0.3014607727527618,0.1193742081522941,1.7125396728515625,3.375835657119751,0.8608458638191223,1.0,1.0,0.9473684430122375,0.0,2.173344612121582,0.0,0.0163724888116121,1.2201731204986572,0.7276582717895508,0.0436206609010696,1.0,1.0,0.7887176871299744,6.0,22.0,4.0,1.0,0.0,0.149924948811531,-7.608316421508789
BDHZKGFMTNRTFE-UHFFFAOYSA-N,BDHZKGFMTNRTFE,COC(=O)C1=C(C)NC(=O)CC1c1ccc(F)c(Br)c1,geom_drugs,True,batch5,-4.644435405731201,0.2724348604679107,4.195539951324463,3.268476724624634,0.6629443168640137,0.9056917428970336,1.0,0.8973469734191895,0.6000000238418579,1.0,1.934119701385498,0.0,0.0163643863052129,1.2099443674087524,0.7721010446548462,0.044043943285942,1.0,0.0,0.0,9.0,18.0,3.0,2.0,0.0,0.612366259098053,-4.644435405731201
BDKGQXNLVUZZRR-DHZHZOJOSA-N,BDKGQXNLVUZZRR,CC(C)(C)C(=O)/C(C#N)=C/c1ccc(O)cc1,geom_drugs,True,batch5,-5.897016525268555,0.3290027976036072,1.6382136344909668,1.4002618789672852,2.6622660160064697,0.804444432258606,1.0,1.0,0.8235294222831726,0.0,2.2041962146759033,0.0,0.0,6.474451065063477,0.6365091800689697,0.0,0.5466257333755493,0.0,0.0,4.0,23.0,2.0,0.0,0.0121111115440726,0.1271362900733947,-5.897016525268555
BDUVPEJINHYMFY-UHFFFAOYSA-N,BDUVPEJINHYMFY,Cc1ccc(NC(=S)Nc2ncccc2C)c(C)c1,geom_drugs,True,batch5,-5.596708297729492,0.2660620808601379,2.486412763595581,1.6992733478546145,2.5975897312164307,0.9028244018554688,1.0,0.8973469734191895,0.6315789222717285,1.0,2.099374532699585,0.0,0.0,1.7869501113891602,0.7804242968559265,0.0,0.7485286593437195,1.0,0.519241988658905,11.0,18.0,2.0,2.0,0.0,0.1469578146934509,-5.596708297729492
BDXWHICFUGOXGI-UHFFFAOYSA-N,BDXWHICFUGOXGI,CC(C)c1cc[n+](-c2nc([O-])sc2C=O)cc1,geom_drugs,True,batch5,-7.162652492523193,0.3462963104248047,2.7588205337524414,3.8917346000671382,2.1168618202209473,0.7711827754974365,1.0,1.0,0.7058823704719543,1.0,1.8314052820205688,0.0,0.0044695995748043,6.219442844390869,0.009020204655826,0.0873309150338172,0.2791886925697326,0.0,0.0,6.0,22.0,1.0,0.0,0.0,0.1388232409954071,-7.162652492523193
BDZUQGHYWVSJEH-ZHACJKMWSA-N,BDZUQGHYWVSJEH,CC1(N(O)/C=C2\C=CC=CC2=O)CCCCC1=O,geom_drugs,True,batch5,-6.41076135635376,0.2960507273674011,2.816345691680908,3.4650871753692627,1.8205395936965945,0.8392544984817505,1.0,0.8973469734191895,0.6666666865348816,1.0,1.7945525646209717,0.0,0.0,2.7759854793548584,0.7567376494407654,0.0,1.0,0.0,0.0,5.0,18.0,3.0,0.0,0.0,0.1438106745481491,-6.41076135635376
BEAMRXVLWRVDRS-UHFFFAOYSA-N,BEAMRXVLWRVDRS,O=C(CSc1ccccc1)NCc1cccnc1,geom_drugs,True,batch5,-5.637791156768799,0.3037391901016235,1.9415500164031985,3.019498348236084,3.1263105869293213,0.8431828022003174,1.0,0.9232904314994812,0.6666666865348816,0.0,2.277557134628296,0.0,0.0,3.273081064224243,0.4527974426746368,0.0,0.9317455291748048,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1590902358293533,-5.637791156768799
BECHHWBUUJSBTB-UHFFFAOYSA-N,BECHHWBUUJSBTB,CCc1ccccc1Nc1nc(=O)[nH]nc1C,geom_drugs,True,batch5,-5.496452808380127,0.3775072991847992,0.5208114981651306,1.5133126974105835,3.374518871307373,0.7661935687065125,1.0,1.0,1.0,0.0,2.2457213401794434,0.0,0.0427724011242389,3.8564529418945312,0.3251200020313263,0.04763775318861,0.8235387802124023,0.0,0.0,9.0,22.0,5.0,1.0,0.1778333336114883,0.2027897983789444,-5.496452808380127
BEFHNKDWQPOTQG-UHFFFAOYSA-N,BEFHNKDWQPOTQG,O=C(Nc1ccc(Br)cc1)N1CCCC(O)C1,geom_drugs,True,batch5,-6.421749591827393,0.3307480216026306,0.5443701148033142,2.05580997467041,3.332350015640259,0.8178351521492004,1.0,1.0,0.9411764740943908,0.0,2.134906053543091,0.0,0.0246092341840267,1.698439359664917,0.3847522437572479,0.0432411581277847,1.0,0.0,0.0,8.0,25.0,4.0,3.0,0.0,0.2153883427381515,-6.421749591827393
BENDYJGQKDXZBF-UHFFFAOYSA-N,BENDYJGQKDXZBF,Cc1ccc(C(=O)CCNc2ccccc2)o1,geom_drugs,True,batch5,-5.017930507659912,0.3323130309581756,0.9745528697967528,2.503182172775269,2.854799747467041,0.7865232825279236,1.0,1.0,0.8823529481887817,1.0,2.048656463623047,0.0,0.0,1.384605050086975,0.6051211953163147,0.0,1.0,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.1870466619729995,-5.017930507659912
BEURKHXNRCKYAI-UHFFFAOYSA-N,BEURKHXNRCKYAI,O=C(Nc1cccc(O)c1)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch5,-6.1915388107299805,0.3142537772655487,0.6656696796417236,1.5106408596038818,3.167957067489624,0.8161720633506775,1.0,1.0,0.75,1.0,1.8052085638046265,0.0,0.0076740952208638,4.668032169342041,0.6978612542152405,0.0131527390331029,0.3471214771270752,0.0,0.0,2.0,19.0,2.0,1.0,0.0,0.1239164918661117,-6.1915388107299805
BFHRJGOZOWUIKQ-UHFFFAOYSA-N,BFHRJGOZOWUIKQ,NC(=S)C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch5,-5.019103527069092,0.2343691140413284,4.824193000793457,5.268647193908691,1.7964050769805908,0.9196272492408752,0.8948096632957458,0.7457547783851624,0.4761904776096344,1.0,1.7845337390899658,0.0,2.129423046426382e-05,8.186656951904297,0.3184607625007629,0.0106692761182785,0.4874812662601471,0.0,0.0,2.0,14.0,1.0,0.0,0.0,0.171549841761589,-5.019103527069092
BFKKEPHKHJCDST-UHFFFAOYSA-N,BFKKEPHKHJCDST,NNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1,geom_drugs,True,batch5,-7.2030463218688965,0.3487720191478729,1.17444109916687,1.533612608909607,3.287000894546509,0.76048743724823,1.0,0.9707333445549012,0.9047619104385376,2.0,1.7704216241836548,0.0,0.0131858130916953,2.810410261154175,0.73399418592453,0.0136957634240388,0.9519663453102112,0.0,0.0,3.0,16.0,4.0,1.0,0.2347777783870697,0.2562708854675293,-7.2030463218688965
BFPYWIDHMRZLRN-UHFFFAOYSA-N,BFPYWIDHMRZLRN,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,geom_drugs,True,batch5,-4.845057010650635,0.2524407505989074,4.3210320472717285,4.343846797943115,1.0079526901245115,1.0452759265899658,1.0,1.0,0.5454545617103577,0.0,2.273027181625366,0.0,0.0,1.313299536705017,0.9210140109062196,0.0,1.0,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.1599577218294143,-4.845057010650635
BFRLDIRLPWGQSM-UHFFFAOYSA-O,BFRLDIRLPWGQSM,CCCOc1ccc(Cl)cc1C[NH+]1CCOCC1,geom_drugs,True,batch5,-4.160278797149658,0.3025306761264801,3.786344051361084,4.2652740478515625,1.597091555595398,0.9129175543785096,0.9766618609428406,0.8333140015602112,0.6111111044883728,1.0,1.922586441040039,0.0,0.1014777570962905,4.410378932952881,0.4863302707672119,0.146363615989685,1.0,0.0,0.0,5.0,15.0,2.0,3.0,0.0,0.3003337979316711,-4.160278797149658
BFUCDSORAZCALW-UHFFFAOYSA-N,BFUCDSORAZCALW,O=c1cc(CN2CCOCC2)nc(C2CC2)[nH]1,geom_drugs,True,batch5,-5.44608211517334,0.4026839435100555,1.7996748685836792,1.5225040912628174,2.8583030700683594,0.7907670140266418,1.0,0.9232904314994812,0.7647058963775635,0.0,2.2226922512054443,0.0,0.14132821559906,3.578376531600952,0.3539422154426574,0.1464782804250717,0.0910285338759422,0.0,0.0,7.0,18.0,4.0,2.0,0.0,0.1171208992600441,-5.44608211517334
BFUDICCSMDKIHZ-UHFFFAOYSA-N,BFUDICCSMDKIHZ,CC(C)C(=O)Nc1nc(-c2ccccc2)ns1,geom_drugs,True,batch5,-5.940628528594971,0.3292262852191925,2.051482677459717,1.2436116933822632,1.87555193901062,0.7878996133804321,0.9918574690818788,0.7198113203048706,0.7058823704719543,1.0,1.7234158515930176,0.0,0.0,4.269066333770752,0.7592086791992188,0.0,0.2575624585151672,0.0,0.0,0.0,11.0,3.0,1.0,0.0,0.2210015803575515,-5.940628528594971
BGCXCUPCJJUOOE-UHFFFAOYSA-N,BGCXCUPCJJUOOE,O=C(Nc1ccccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,geom_drugs,True,batch5,-4.246513843536377,0.1994852423667907,5.975823402404785,6.567837238311768,1.962244749069214,1.1614910364151,0.8372156620025635,0.6938678622245789,0.3448275923728943,1.0,1.9513769149780271,0.0,1.134951119752259e-07,9.759551048278809,0.0,0.0106581402942538,0.1310048252344131,0.0,0.0,2.0,11.0,2.0,1.0,0.0,0.1755572855472564,-4.246513843536377
BGDPKMWADMIQCW-UHFFFAOYSA-N,BGDPKMWADMIQCW,Cc1cc(C)c(S(=O)(=O)Nc2ccncc2)cc1C,geom_drugs,True,batch5,-4.073092460632324,0.2384784817695617,3.9234232902526855,4.618250846862793,2.0920631885528564,0.8864229321479797,0.8646905422210693,0.5722878575325012,0.5263158082962036,1.0,2.026858329772949,0.0,0.0,4.979341983795166,0.2194737493991851,0.0,0.6234172582626343,0.0,0.0,4.0,11.0,3.0,0.0,0.0,0.1651056706905365,-4.073092460632324
BGFHMNNBBDLFDU-UHFFFAOYSA-N,BGFHMNNBBDLFDU,CCOC(=O)c1c(-c2ccc(C)o2)csc1N,geom_drugs,True,batch5,-3.824083805084229,0.354495108127594,2.6388602256774902,3.800305843353271,2.1144237518310547,0.7838853001594543,1.0,0.6897991895675659,0.8235294222831726,0.0,2.2417402267456055,0.0,0.0225681159645319,3.0709633827209473,0.0,0.045324508100748,0.7375558614730835,0.0,0.0,5.0,9.0,4.0,3.0,0.090999998152256,0.3471187353134155,-3.824083805084229
BGVQTTPXHRMOIF-UHFFFAOYSA-O,BGVQTTPXHRMOIF,Brc1cccc(OCC[NH+]2CCc3ccccc3C2)c1,geom_drugs,True,batch5,-5.516364574432373,0.2826456725597381,2.0242669582366943,3.3046793937683105,2.883885145187378,0.9765734672546388,1.0,1.0,0.6000000238418579,0.0,2.3534231185913086,0.0,0.0535249151289463,4.150933265686035,0.0,0.1342042386531829,0.9870856404304504,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.2216787487268448,-5.516364574432373
BHDCTTLEASMUKN-UHFFFAOYSA-N,BHDCTTLEASMUKN,Cc1cc(Cl)ccc1NC(=S)NCc1ccccc1Cl,geom_drugs,True,batch5,-6.118362903594971,0.2589914500713348,2.153988838195801,1.5770015716552734,2.929492712020874,0.973620057106018,1.0,1.0,0.75,0.0,2.31376576423645,0.0,0.0,1.106389045715332,0.8286956548690796,0.0,1.0,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.2961456775665283,-6.118362903594971
BHFNSUJWUNYOFK-UHFFFAOYSA-N,BHFNSUJWUNYOFK,Cc1n[nH]c(C)c1Sc1ccccc1[N+](=O)[O-],geom_drugs,True,batch5,-7.516886234283447,0.3503957986831665,0.1440207511186599,1.7062526941299438,3.3256266117095947,0.7635268568992615,1.0,1.0,1.0,1.0,2.0920305252075195,0.0,0.0,1.7069146633148191,0.5250784754753113,0.0,1.0,0.0,0.0,7.0,21.0,5.0,0.0,0.1969999969005584,0.9861202239990234,-7.516886234283447
BHHLCPFNFSARSO-UHFFFAOYSA-N,BHHLCPFNFSARSO,COc1ccccc1NC(=S)Nc1ccccn1,geom_drugs,True,batch5,-4.950117588043213,0.2806192636489868,4.333714962005615,3.8791072368621826,0.6186450719833374,0.8146236538887024,0.9150460958480836,0.7716982960700989,0.5555555820465088,2.0,1.9758844375610352,0.0,0.0,4.075930118560791,0.5269224047660828,0.0,0.4369431138038635,1.0,0.539664089679718,7.0,15.0,2.0,3.0,0.0,0.1742283552885055,-4.950117588043213
BHHSJAFDBBXQJW-UHFFFAOYSA-N,BHHSJAFDBBXQJW,Cc1ccc(CN(C)C2CCN(C)CC2)cc1,geom_drugs,True,batch5,-5.6160125732421875,0.2917167842388153,2.1465351581573486,1.921793818473816,2.3053300380706787,0.8905806541442871,1.0,1.0,0.7647058963775635,0.0,2.1970508098602295,0.0,0.0246402025222778,5.806953430175781,0.3034301102161407,0.1347513496875763,0.800921618938446,0.0,0.0,7.0,26.0,1.0,1.0,0.0,0.134828433394432,-5.6160125732421875
BHLCWTAXFPUMBK-UHFFFAOYSA-N,BHLCWTAXFPUMBK,Cc1[nH]nc2c1C(c1ccsc1)C1=C(CC(C)(C)CC1=O)N2,geom_drugs,True,batch5,-6.110255241394043,0.2346921563148498,3.6614315509796143,4.5771098136901855,1.9655330181121824,1.0109246969223022,1.0,1.0,0.5454545617103577,2.0,1.6497842073440552,0.0,0.0,3.9552903175354,0.0687529519200325,0.0,0.1618491411209106,0.0,0.0,4.0,21.0,2.0,2.0,0.0,0.1701867431402206,-6.110255241394043
BHNPCKGCEVFCOP-CXUHLZMHSA-N,BHNPCKGCEVFCOP,O=C(N/N=C/c1ccccc1Cl)c1ccncc1,geom_drugs,True,batch5,-6.073465347290039,0.3360315859317779,2.075127601623535,3.662376642227173,2.468675374984741,0.7948387265205383,1.0,0.9548940062522888,0.7777777910232544,0.0,2.3314642906188965,0.0,0.0,4.666334629058838,0.1634373962879181,0.0,0.7440645098686218,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.1462713032960891,-6.073465347290039
BHRNCDSSBPCABV-UHFFFAOYSA-N,BHRNCDSSBPCABV,Nc1cc2c(cc1C(=O)c1ccccc1F)OCCO2,geom_drugs,True,batch5,-5.912341594696045,0.2992560267448425,3.5519206523895264,2.6941487789154053,0.8938265442848206,0.8310824632644653,0.9928296208381652,0.8195165395736694,0.6000000238418579,1.0,1.929669976234436,0.0,0.0,4.389820098876953,0.5035884380340576,0.0,0.2268213033676147,0.0,0.0,2.0,15.0,3.0,3.0,0.0193750001490116,0.1281441748142242,-5.912341594696045
BHSJAKOKBWUYFJ-UHFFFAOYSA-N,BHSJAKOKBWUYFJ,CC(NC(=O)c1c(Cl)cnn1C)C1CCCO1,geom_drugs,True,batch5,-5.624473571777344,0.32427579164505,0.8352171182632446,1.26408851146698,3.2286946773529053,0.8111254572868347,1.0,1.0,0.9411764740943908,0.0,2.2139368057250977,0.0,0.0,2.6529364585876465,0.0,0.0,0.4595599472522735,0.0,0.0,13.0,20.0,5.0,2.0,0.0,0.1585763990879058,-5.624473571777344
BHUGEYWWNUWAAY-PEZBUJJGSA-O,BHUGEYWWNUWAAY,CC1C[NH+](C)C(C)C/C1=N/OC(=O)c1ccccc1,geom_drugs,True,batch5,-5.7353105545043945,0.3016862273216247,1.572303295135498,2.8684849739074707,2.699409246444702,0.9222939014434814,1.0,1.0,0.7894737124443054,0.0,2.100705862045288,0.0,0.0706669762730598,3.7121098041534424,0.3669981062412262,0.0754554569721221,0.3235875070095062,0.0,0.0,2.0,22.0,3.0,1.0,0.0,0.3527843356132507,-5.7353105545043945
BHXXVDHXSBMVDI-UHFFFAOYSA-N,BHXXVDHXSBMVDI,COc1ccccc1NC(=S)NC(=O)C(C)C,geom_drugs,True,batch5,-4.922907829284668,0.3045378625392914,1.0880712270736694,2.584275484085083,2.471506118774414,0.8256057500839233,1.0,0.9192217588424684,0.8823529481887817,1.0,2.0440094470977783,0.0,0.0,3.868191957473755,0.4874458909034729,0.0,0.348172128200531,0.0,0.0,8.0,17.0,4.0,3.0,0.0,0.2024248391389846,-4.922907829284668
BIDIAQAIXYPRDY-UHFFFAOYSA-N,BIDIAQAIXYPRDY,COc1cc(NC(=O)c2cccs2)cc(OC)c1,geom_drugs,True,batch5,-5.420638084411621,0.3213868141174316,2.6474764347076416,3.793379783630371,2.2327561378479004,0.815311849117279,1.0,0.7935730814933777,0.6666666865348816,0.0,2.3607177734375,0.0,0.0,2.1395299434661865,0.0258803777396678,0.0,0.4221444725990295,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.1379222869873047,-5.420638084411621
BIPYEWPIKKNUMI-UHFFFAOYSA-N,BIPYEWPIKKNUMI,CC(=O)NC1=NN(C(C)=O)C(C)(c2cccs2)S1,geom_drugs,True,batch5,-4.282942295074463,0.2505748867988586,3.913645267486572,3.871877193450928,1.0403685569763184,0.848974883556366,0.8005374670028687,0.4466391503810882,0.5555555820465088,0.0,2.228381872177124,0.0,0.0,5.76080322265625,0.3123580515384674,0.0,0.5684323906898499,0.0,0.0,2.0,8.0,4.0,1.0,0.0236000008881092,0.1755076050758361,-4.282942295074463
BITJWLWHJWDSOG-UHFFFAOYSA-N,BITJWLWHJWDSOG,CCc1cccc(C)c1NC(=O)c1cc(C)oc1C,geom_drugs,True,batch5,-5.024839878082275,0.2662132978439331,3.713917016983032,3.804768323898315,0.9183884859085084,0.9023942947387696,1.0,0.9970521926879884,0.6315789222717285,1.0,1.9734218120574951,0.0,0.0,4.501879692077637,0.3435622751712799,0.0,0.1819513142108917,0.0,0.0,8.0,19.0,2.0,2.0,0.0,0.2334583848714828,-5.024839878082275
BIWOHGQOCMGKSL-UHFFFAOYSA-O,BIWOHGQOCMGKSL,OC1(c2ccccc2)CC[NH+](Cc2ccccc2)C2CCCCC21,geom_drugs,True,batch5,-5.4161458015441895,0.2896044850349426,4.087576866149902,3.49247407913208,2.1872005462646484,1.1617491245269775,1.0,1.0,0.4583333432674408,0.0,2.183023452758789,0.0,0.0876097381114959,1.9394150972366333,0.9116374254226683,0.1303418725728988,1.0,0.0,0.0,9.0,22.0,1.0,2.0,0.0,0.1349594444036483,-5.4161458015441895
BIXNRMAOFPWAJF-UHFFFAOYSA-O,BIXNRMAOFPWAJF,CN1CC[NH+](C(=S)NCCc2ccccc2)CC1,geom_drugs,True,batch5,-6.098099231719971,0.3038663566112518,0.5560620427131653,1.2342463731765747,2.924127101898194,0.9254480004310608,1.0,1.0,0.9444444179534912,0.0,2.3957717418670654,0.0,0.0774731561541557,4.755120277404785,0.6507108211517334,0.141816109418869,0.4573210179805755,0.0,0.0,10.0,28.0,3.0,3.0,0.0,0.1945980489253997,-6.098099231719971
BJBXJUMCCZGGEJ-UHFFFAOYSA-N,BJBXJUMCCZGGEJ,O=c1c(-c2ncc(C(F)(F)F)cc2Cl)c[nH]c2c(F)ccc(F)c12,geom_drugs,True,batch5,-6.118308067321777,0.2599400281906128,0.6092590093612671,1.3051880598068235,2.9902894496917725,0.9243297576904296,1.0,1.0,0.75,1.0,1.9330123662948608,0.0,0.0013939185300841,5.531922340393066,0.1643603593111038,0.0108561497181653,0.6449109315872192,0.0,0.0,1.0,17.0,3.0,1.0,0.0,0.1771127879619598,-6.118308067321777
BJESMWRIZREHHY-UHFFFAOYSA-N,BJESMWRIZREHHY,Cc1ccnc(NC(=O)c2cnc(Cl)c(Cl)c2)c1,geom_drugs,True,batch5,-5.153987407684326,0.2958005368709564,4.021345138549805,4.4042840003967285,1.8243932723999023,0.8078279495239258,0.8768365383148193,0.6719930768013,0.5555555820465088,0.0,2.1318519115448,0.0,0.0,4.412113666534424,0.3480001389980316,0.0,1.0,0.0,0.0,5.0,13.0,3.0,1.0,0.0,0.1647961437702179,-5.153987407684326
BJFMPXPJFNJWKE-UHFFFAOYSA-O,BJFMPXPJFNJWKE,CCC(C)[NH2+]c1nc(C)nc2c1oc1ccccc12,geom_drugs,True,batch5,-5.998772621154785,0.2794199287891388,3.023815155029297,2.5519754886627197,2.6348865032196045,0.8703368902206421,1.0,0.8413913249969482,0.6842105388641357,1.0,1.793708562850952,0.0,0.0,2.339350938796997,0.5599842071533203,0.0,0.6381753087043762,0.0,0.0,1.0,14.0,3.0,2.0,0.0,0.1407345384359359,-5.998772621154785
BJFNFLHTWLZHFS-UHFFFAOYSA-N,BJFNFLHTWLZHFS,COc1ccccc1N=C1SC(C)CN1C(=O)C1CCC1,geom_drugs,True,batch5,-4.620436668395996,0.2683426439762115,4.141571521759033,4.374160289764404,0.9619393348693848,1.0040143728256226,1.0,0.8235852122306824,0.523809552192688,0.0,2.279547929763794,0.0,0.0289443768560886,4.317818641662598,0.245033785700798,0.0791150256991386,0.9667243957519532,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1510045379400253,-4.620436668395996
BJFXICTTWGARCG-UHFFFAOYSA-N,BJFXICTTWGARCG,N#Cc1ccc(C2N=C(c3ccccc3)NO2)cc1,geom_drugs,True,batch5,-5.776154041290283,0.326956957578659,0.2419643104076385,1.8893754482269287,3.3385446071624756,0.8073118329048157,1.0,1.0,0.8421052694320679,0.0,2.4270529747009277,0.0,0.0,2.304569721221924,0.8881504535675049,0.0,0.6271923184394836,0.0,0.0,1.0,20.0,3.0,2.0,0.0,0.1062664166092872,-5.776154041290283
BJKRQQMNNWVUGY-UHFFFAOYSA-N,BJKRQQMNNWVUGY,Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1O,geom_drugs,True,batch5,-5.7860822677612305,0.2981396913528442,4.25590181350708,4.671425819396973,1.584004521369934,0.9180215001106262,0.9888547658920288,0.9014156460762024,0.449999988079071,1.0,1.6800096035003662,0.0,0.0884299203753471,3.396520614624023,0.6333401799201965,0.0892878547310829,1.0,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.1407932788133621,-5.7860822677612305
BJPZUEXALUFMBP-UHFFFAOYSA-N,BJPZUEXALUFMBP,O=C1NN(c2ccccc2)C(=O)C2C1C1C=CC2C12CC2,geom_drugs,True,batch5,-6.2129716873168945,0.2649538815021515,3.48878812789917,3.9865927696228023,1.5294028520584106,0.906035840511322,1.0,0.9192217588424684,0.6190476417541504,1.0,2.0169870853424072,0.0,0.0,3.130462408065796,0.5705276131629944,0.0,0.6935647130012512,0.0,0.0,9.0,17.0,3.0,0.0,0.0,0.194040909409523,-6.2129716873168945
BJQBEJYZFPIBCQ-SAPNQHFASA-N,BJQBEJYZFPIBCQ,CC(C)NC(=S)N/N=C1\CCCCc2ccccc21,geom_drugs,True,batch5,-5.69753885269165,0.2530244886875152,2.587176561355591,1.9561707973480225,2.878020763397217,0.950594961643219,1.0,1.0,0.6842105388641357,1.0,1.830555438995361,0.0,0.0,4.078210353851318,0.2561639547348022,0.0,0.6251215934753418,0.0,0.0,9.0,23.0,2.0,1.0,0.0,0.2757554054260254,-5.69753885269165
BJZHTQLHPCJNND-UHFFFAOYSA-O,BJZHTQLHPCJNND,CN1CC[NH+](CCOC2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,geom_drugs,True,batch5,-4.148963928222656,0.3052869737148285,3.2766754627227783,2.388700008392334,1.7504700422286987,1.2722867727279663,1.0,1.0,0.5769230723381042,0.0,2.270007610321045,0.0,0.1228405982255935,2.5930137634277344,0.7134042978286743,0.1346926689147949,1.0,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.1086879074573516,-4.148963928222656
BKFIBMYNIKHYPV-UHFFFAOYSA-N,BKFIBMYNIKHYPV,c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,geom_drugs,True,batch5,-5.150290489196777,0.2859360873699188,3.809394359588623,2.7809131145477295,1.2819029092788696,1.0137921571731567,1.0,0.8973469734191895,0.5,1.0,1.874230980873108,0.0,0.0921870023012161,4.51163387298584,0.5459951162338257,0.1417287290096283,0.3443878889083862,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.2495346069335937,-5.150290489196777
BKLSJDMWTKQUKQ-UHFFFAOYSA-O,BKLSJDMWTKQUKQ,Clc1cc(Br)ccc1OCC[NH+]1CCOCC1,geom_drugs,True,batch5,-4.777988910675049,0.3460201621055603,1.245771408081055,2.862863779067993,2.4036219120025635,0.8694480061531067,1.0,1.0,0.8823529481887817,0.0,2.1488258838653564,0.0,0.1248392313718795,2.9096014499664307,0.7366876006126404,0.1274991333484649,1.0,0.0,0.0,7.0,23.0,2.0,3.0,0.0,0.1260013729333877,-4.777988910675049
BKOSSBKXKAROMD-AATRIKPKSA-N,BKOSSBKXKAROMD,CNC(=O)COC(=O)/C=C/c1cccc(F)c1,geom_drugs,True,batch5,-4.731679439544678,0.3659020364284515,2.4478096961975098,1.7262020111083984,2.6397712230682373,0.7517992854118347,0.9531018137931824,0.6979365348815918,0.6470588445663452,0.0,2.310495138168335,0.0,0.0172788277268409,2.1260452270507812,0.1242722570896148,0.0461074113845825,0.4492344856262207,0.0,0.0,5.0,14.0,4.0,2.0,0.0,0.1560857146978378,-4.731679439544678
BLBKFRTWFWPMQO-UHFFFAOYSA-O,BLBKFRTWFWPMQO,CCN1CCN(C(=S)[NH2+]C(C)c2ccccc2)CC1,geom_drugs,True,batch5,-6.749225616455078,0.294884979724884,0.7674404978752136,1.4417730569839478,3.2368905544281006,0.9878135919570924,1.0,1.0,0.8947368264198303,0.0,2.2450289726257324,0.0,0.0840293616056442,4.48810338973999,0.6449624300003052,0.1272265017032623,0.4041589796543121,0.0,0.0,10.0,27.0,3.0,3.0,0.0,0.2915609180927276,-6.749225616455078
BLCJFMITZKDTAW-UHFFFAOYSA-N,BLCJFMITZKDTAW,CCc1c(C)nc2c(C)cccc2c1SCCC#N,geom_drugs,True,batch5,-3.903751134872437,0.3032273352146148,3.9978020191192623,4.454185485839844,1.5713962316513062,0.9349104166030884,1.0,0.9192217588424684,0.5789473652839661,0.0,2.1251747608184814,0.0,0.0815281420946121,4.53033971786499,0.3049447536468506,0.1268999725580215,1.0,0.0,0.0,4.0,16.0,1.0,0.0,0.0,0.1364905089139938,-3.903751134872437
BLFPHTDHOQDHSZ-UHFFFAOYSA-N,BLFPHTDHOQDHSZ,Cc1cccc(C(C)C)c1NC(=O)c1cccnc1,geom_drugs,True,batch5,-5.135809898376465,0.2577149868011474,3.717406272888184,2.4423210620880127,1.146820902824402,0.8920143246650696,0.9505982398986816,0.7457547783851624,0.5789473652839661,1.0,1.895227074623108,0.0,0.0,1.7627290487289429,0.7812164425849915,0.0,1.0,1.0,0.9980596899986268,8.0,14.0,3.0,1.0,0.0,0.1611818075180053,-5.135809898376465
BLLRBQTXVYGFRK-UHFFFAOYSA-N,BLLRBQTXVYGFRK,Cc1ccc(-n2ncc(Cl)c2C(=O)NC2CC2)cc1,geom_drugs,True,batch5,-4.497255325317383,0.2887842357158661,4.019196510314941,4.395125389099121,1.5807349681854248,0.8687312006950378,0.9943947792053224,0.8454599976539612,0.5789473652839661,0.0,2.28194522857666,0.0,0.0,5.92745304107666,0.2525911927223205,0.0,0.7666332721710205,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.1435956060886383,-4.497255325317383
BLULYEXQUGBDBW-UHFFFAOYSA-N,BLULYEXQUGBDBW,S=C(Nc1cccnc1)NC1CCCCCCC1,geom_drugs,True,batch5,-5.191962718963623,0.2622243463993072,3.8732964992523193,4.859489440917969,2.026507616043091,0.9144372940063475,1.0,1.0,0.6111111044883728,1.0,1.928309202194214,0.0,0.0,5.212377071380615,0.1865128129720688,0.0,0.8259495496749878,0.0,0.0,7.0,24.0,1.0,0.0,0.0,0.2387173026800155,-5.191962718963623
BLWIPGHFZSFBJT-UHFFFAOYSA-N,BLWIPGHFZSFBJT,O=C(Cc1ccc(Cl)cc1Cl)NC1CCCCCC1,geom_drugs,True,batch5,-6.313933372497559,0.2610937058925628,1.466644287109375,1.2565473318099976,2.2280619144439697,0.9607455134391784,1.0,1.0,0.7368420958518982,0.0,2.2157461643218994,0.0,0.0,0.8412342071533203,0.8788005113601685,0.0,1.0,1.0,0.8347712159156799,8.0,22.0,2.0,1.0,0.0,0.1497616171836853,-6.313933372497559
BMMWLPQUDGCRRJ-UHFFFAOYSA-N,BMMWLPQUDGCRRJ,CCn1cc(CNC(=O)c2cccnc2)cn1,geom_drugs,True,batch5,-5.5832343101501465,0.3555607497692108,1.2623201608657837,2.8046717643737793,2.7084860801696777,0.7695770859718323,1.0,0.9711086750030518,0.8235294222831726,0.0,2.368020534515381,0.0,0.0,3.6785690784454346,0.0,0.0,0.4927408397197723,0.0,0.0,5.0,19.0,4.0,1.0,0.0,0.1219837069511413,-5.5832343101501465
BMOFDWJMFBXXDG-UHFFFAOYSA-O,BMOFDWJMFBXXDG,Nc1c2c(nc3ccc(Br)cc13)[NH+](C1CCCCC1)CC2,geom_drugs,True,batch5,-6.128599643707275,0.3121042549610138,3.4671661853790283,2.593555450439453,2.264404058456421,1.0121290683746338,1.0,1.0,0.6190476417541504,0.0,2.1130788326263428,0.0,0.1278095841407776,3.868573904037475,0.3827836215496063,0.1429206132888794,0.5869926810264587,0.0,0.0,9.0,26.0,2.0,1.0,0.0,0.2641575634479522,-6.128599643707275
BNEROYONXLJEDW-UHFFFAOYSA-N,BNEROYONXLJEDW,Cc1[nH]nc2c1C(c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2,geom_drugs,True,batch5,-6.123528957366943,0.231776550412178,4.008935928344727,4.4770731925964355,1.350486159324646,1.0610466003417969,1.0,1.0,0.5833333134651184,2.0,1.769350528717041,0.0,0.0,3.96216344833374,0.4234523475170135,0.0,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.3347204625606537,-6.123528957366943
BNFLSPBWCHLHEZ-UHFFFAOYSA-N,BNFLSPBWCHLHEZ,CN(C)CC(=O)c1ccc(-c2ccccc2)cc1,geom_drugs,True,batch5,-5.892496585845947,0.3109002709388733,0.8129014372825623,2.1583917140960693,3.119582176208496,0.8523010611534119,1.0,1.0,0.8333333134651184,0.0,2.383143186569214,0.0,0.0273209996521472,4.954169273376465,0.0,0.1179286912083625,0.7091229557991028,0.0,0.0,4.0,22.0,1.0,1.0,0.0,0.1788091659545898,-5.892496585845947
BNPYRDHAJSGYNA-UHFFFAOYSA-N,BNPYRDHAJSGYNA,Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1CCO)S2,geom_drugs,True,batch5,-7.318459510803223,0.2463918775320053,1.4450092315673828,2.8080289363861084,2.7740230560302734,0.9936344027519226,1.0,1.0,0.761904776096344,1.0,1.6496368646621704,0.0,0.0,6.433977127075195,0.0437971204519271,0.0,1.0,0.0,0.0,4.0,23.0,2.0,2.0,0.0,0.1520366370677948,-7.318459510803223
BNQTXVDCMMVTFW-UHFFFAOYSA-N,BNQTXVDCMMVTFW,c1ccc(C(CN2CCOCC2)c2ccccc2)cc1,geom_drugs,True,batch5,-4.68016242980957,0.2899160385131836,3.793004274368286,2.969126462936402,1.7000792026519775,0.9575914144515992,1.0,1.0,0.550000011920929,0.0,2.291975975036621,0.0,0.0627766251564025,4.849391460418701,0.4873586893081665,0.1239286288619041,0.3316275179386139,0.0,0.0,7.0,21.0,0.0,1.0,0.0,0.14940245449543,-4.68016242980957
BNZSPGQVRSVYNH-UHFFFAOYSA-N,BNZSPGQVRSVYNH,Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N(C)C,geom_drugs,True,batch5,-5.0116095542907715,0.2575148344039917,3.4978911876678467,3.6331422328948975,1.236356258392334,0.9310394525527954,1.0,0.949233889579773,0.6842105388641357,1.0,1.9511853456497192,0.0,0.0,4.784572124481201,0.2711629867553711,0.0,1.0,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.1621745526790619,-5.0116095542907715
BOJXAYXIRAWFBX-UHFFFAOYSA-N,BOJXAYXIRAWFBX,O=C(Nc1cnc2ccccc2c1)N1CCOCC1,geom_drugs,True,batch5,-5.929559707641602,0.3204942643642425,2.8259735107421875,3.673420667648315,1.6924729347229004,0.8298494815826416,1.0,0.8932783007621765,0.6842105388641357,0.0,2.1035687923431396,0.0,0.0192660894244909,4.999455451965332,0.3151648342609405,0.0432871803641319,0.7840023040771484,0.0,0.0,6.0,15.0,3.0,1.0,0.0,0.1802020668983459,-5.929559707641602
BOKIQBSQHBOZAX-UHFFFAOYSA-N,BOKIQBSQHBOZAX,CCCN=C(Nc1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch5,-4.714410305023193,0.3060196042060852,2.614719867706299,3.808584451675415,2.252572536468506,0.9046881794929504,1.0,0.9070757627487184,0.6315789222717285,0.0,2.355273723602295,0.0,0.0680113360285759,3.6236026287078857,0.0,0.1422635614871978,0.20284965634346,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1442866623401641,-4.714410305023193
BOLGJEONPMUAMD-UHFFFAOYSA-N,BOLGJEONPMUAMD,N#Cc1c(Cl)nsc1NCCc1ccccc1,geom_drugs,True,batch5,-6.294399261474609,0.3275106549263,1.1363524198532104,2.5913472175598145,2.920738220214844,0.792860209941864,1.0,1.0,0.8823529481887817,1.0,2.028778076171875,0.0,0.0,5.311495780944824,0.2221765667200088,0.0,0.630215048789978,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.177553191781044,-6.294399261474609
BOQJSNYKJVSURO-UHFFFAOYSA-N,BOQJSNYKJVSURO,CC(NC(=O)Nc1ccccc1O)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,-5.294980525970459,0.300855815410614,3.0066370964050293,4.036558151245117,2.7401766777038574,0.8327454924583435,1.0,0.6967204213142395,0.5714285969734192,1.0,1.892589449882507,0.0,0.0018772488692775,5.740042209625244,0.1366848200559616,0.0188385993242263,0.4842250347137451,0.0,0.0,2.0,13.0,4.0,3.0,0.0226666666567325,0.1327904462814331,-5.294980525970459
BOVAFWYGUCKIPR-UHFFFAOYSA-N,BOVAFWYGUCKIPR,O=C1OCC2=C1C(c1ccc(F)cc1)c1cc3c(cc1N2)OCO3,geom_drugs,True,batch5,-5.5243096351623535,0.2429828643798828,4.251430034637451,4.926243305206299,1.8768261671066284,0.94987815618515,0.9190678596496582,0.7198113203048706,0.4583333432674408,0.0,2.184281587600708,0.0,0.0001005734375212,7.871359825134277,0.0329824760556221,0.0470721162855625,0.2682753205299377,0.0,0.0,2.0,13.0,3.0,3.0,0.0,0.4369974136352539,-5.5243096351623535
BOWDROOLLWUTRN-UHFFFAOYSA-N,BOWDROOLLWUTRN,CC(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1,geom_drugs,True,batch5,-4.77636194229126,0.3216944932937622,1.8353458642959597,3.2942280769348145,2.3084497451782227,0.8030967712402344,0.9668861031532288,0.7676295638084412,0.6666666865348816,0.0,2.2729475498199463,0.0,0.0,1.923720121383667,0.0789790004491806,0.0,0.7408822774887085,0.0,0.0,3.0,12.0,3.0,2.0,0.0,0.1362338811159134,-4.77636194229126
BOYCAODHZVIMGL-UHFFFAOYSA-O,BOYCAODHZVIMGL,Clc1ccccc1OCCCCN1CC[NH2+]CC1,geom_drugs,True,batch5,-6.344814300537109,0.2656456530094147,0.5038639903068542,2.0196588039398193,3.0830318927764893,0.9249318838119508,1.0,1.0,1.0,1.0,2.075042486190796,0.0,0.01444430090487,5.78126859664917,0.2711619734764099,0.1528083086013794,0.1270917952060699,0.0,0.0,8.0,32.0,3.0,2.0,0.0,0.4002821147441864,-6.344814300537109
BOYCKPIBHFDBFH-UHFFFAOYSA-N,BOYCKPIBHFDBFH,O=C(NNC1=Nc2ccccc2SC1)c1ccc(F)cc1,geom_drugs,True,batch5,-6.241602897644043,0.2658015787601471,3.9949371814727783,5.370976448059082,2.840609312057495,0.9035698771476746,1.0,0.7457547783851624,0.5714285969734192,1.0,1.944015860557556,0.0,0.0,6.9234442710876465,0.0782289281487464,0.0,0.5922717452049255,0.0,0.0,7.0,14.0,3.0,1.0,0.0,0.1586685925722122,-6.241602897644043
BPADMUDPNVXFJF-UHFFFAOYSA-O,BPADMUDPNVXFJF,C[n+]1c2n(c3ccccc31)N=C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CS2,geom_drugs,True,batch5,-3.9741268157958984,0.2653895616531372,5.827512264251709,4.662795543670654,-0.6460357904434204,1.3935483694076538,1.0,0.8454599976539612,0.4137931168079376,1.0,2.0936734676361084,0.0,0.0564208701252937,2.6277270317077637,0.6201654076576233,0.0612346492707729,0.6938853859901428,0.0,0.0,7.0,15.0,3.0,0.0,0.0,0.444869190454483,-3.9741268157958984
BPHJLOHQZJTDNP-UHFFFAOYSA-N,BPHJLOHQZJTDNP,O=C(CN1CCOCC1)NC1CC2CCC1C2,geom_drugs,True,batch5,-5.302168846130371,0.3039893507957458,0.3568490445613861,1.7479701042175293,3.2073206901550293,0.8427526950836182,1.0,1.0,1.0,0.0,2.393735408782959,0.0,0.0,1.458918809890747,0.584947943687439,0.0,1.0,0.0,0.0,10.0,29.0,4.0,2.0,0.0,0.1626757830381393,-5.302168846130371
BPPUBTDIFQTARU-UHFFFAOYSA-N,BPPUBTDIFQTARU,Oc1ccc(N=Cc2ccc(O)c(O)c2)cc1,geom_drugs,True,batch5,-5.920874118804932,0.3769203722476959,1.628619909286499,3.208238124847412,2.536811590194702,0.7305806279182434,1.0,1.0,0.8235294222831726,1.0,1.8106651306152344,0.0,0.0,6.69435977935791,0.0781754329800605,0.0,0.8047003746032715,0.0,0.0,1.0,18.0,2.0,1.0,0.1087500005960464,0.0777295380830764,-5.920874118804932
BPSGXRMORHTTFX-UHFFFAOYSA-N,BPSGXRMORHTTFX,Cc1ccc(NC(=S)N2CCn3cccc3C2c2cccnc2)cc1,geom_drugs,True,batch5,-5.12700080871582,0.236983984708786,4.576597213745117,5.404346942901611,2.4465510845184326,1.139584183692932,0.946696639060974,0.7716982960700989,0.4000000059604645,0.0,2.1086950302124023,0.0,0.0,5.0383806228637695,0.1076376810669899,0.0,0.8006405830383301,0.0,0.0,7.0,15.0,1.0,1.0,0.0,0.1738898605108261,-5.12700080871582
BPWOKDWTZDTHNX-UHFFFAOYSA-N,BPWOKDWTZDTHNX,CCN(CC)CC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch5,-4.238071441650391,0.2712046205997467,4.062820911407471,5.044609069824219,2.070112705230713,1.0419211387634275,1.0,0.927359104156494,0.5,0.0,2.423114776611328,0.0,0.0413266196846962,1.9554060697555544,0.2064311504364013,0.1217424273490905,1.0,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.1643150597810745,-4.238071441650391
BQGXDFUGJBNDEG-UHFFFAOYSA-N,BQGXDFUGJBNDEG,CCCN(CCC)C(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch5,-5.110052108764648,0.3104772567749023,1.4782588481903076,2.8270041942596436,2.9372823238372803,0.8509534001350403,1.0,1.0,0.8333333134651184,0.0,2.2574615478515625,0.0,0.0247407164424657,1.7212893962860107,0.4033884704113006,0.0427383482456207,1.0,0.0,0.0,11.0,27.0,3.0,2.0,0.0,0.2056865245103836,-5.110052108764648
BQJFIJOJSBIPJK-UHFFFAOYSA-N,BQJFIJOJSBIPJK,Cc1ccccc1NC1=NC(=S)N(c2ccccc2)C12CCCCC2,geom_drugs,True,batch5,-4.844822406768799,0.2487329691648483,4.572943210601807,4.572201728820801,0.963012158870697,1.1733906269073486,0.9943947792053224,0.8454599976539612,0.4399999976158142,0.0,2.112313032150269,0.0,0.0,6.01533842086792,0.1391140073537826,0.0,0.5646766424179077,0.0,0.0,8.0,16.0,2.0,1.0,0.0,0.1413044184446334,-4.844822406768799
BQUFNWKWHJFATH-UHFFFAOYSA-N,BQUFNWKWHJFATH,CC1(C(=O)Nc2nc3ccccc3s2)CC1(Br)Br,geom_drugs,True,batch5,-5.21917724609375,0.2730521857738495,2.545170545578003,3.5563695430755615,2.871824264526367,0.8767024874687195,0.986270546913147,0.6938678622245789,0.6666666865348816,1.0,1.840669870376587,0.0,0.0,5.093156814575195,0.1733291149139404,0.0,0.6383322477340698,0.0,0.0,2.0,11.0,3.0,1.0,0.0,0.1467343270778656,-5.21917724609375
BRCITODEJQWUIL-UHFFFAOYSA-N,BRCITODEJQWUIL,CCOC(=O)c1c(C(C)(C)C)oc2ccc(O)cc12,geom_drugs,True,batch5,-4.802068710327148,0.2489893436431884,3.661931037902832,2.800560712814331,1.6703721284866333,0.8847598433494568,0.80568528175354,0.6679243445396423,0.5263158082962036,0.0,2.2790751457214355,0.0,0.0323843546211719,4.420616149902344,0.535269021987915,0.0470001734793186,0.3341469168663025,0.0,0.0,2.0,10.0,2.0,3.0,0.0,0.25030118227005,-4.802068710327148
BRGCYPGKUKJPHW-LDCMCYFOSA-N,BRGCYPGKUKJPHW,CN1C[C@@H]2C(c3ccccc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1,geom_drugs,True,batch5,-4.548309326171875,0.3003860116004944,6.227339744567871,6.0180816650390625,0.9380770921707152,1.361519694328308,1.0,0.9192217588424684,0.3666666746139526,0.0,2.15537166595459,0.0,0.1119677647948265,3.4228668212890625,0.6426697373390198,0.1133667826652526,1.0,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.2262536436319351,-4.548309326171875
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BRJPSPQURRPJEA-UHFFFAOYSA-N,BRJPSPQURRPJEA,CCN(CC)S(=O)(=O)c1c(Br)cc(C)cc1Br,geom_drugs,True,batch5,-2.55342435836792,0.1856304556131363,5.133545398712158,4.596292972564697,0.0984983369708061,0.9085304737091064,0.6460495591163635,0.6460495591163635,0.4117647111415863,0.0,2.359800338745117,0.0,0.0,5.969213962554932,0.4628626704216003,0.0,0.910977840423584,0.0,0.0,7.0,12.0,0.0,0.0,0.0,0.1938709914684295,-2.55342435836792
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BYKGNHGDMQKYEE-UHFFFAOYSA-N,BYKGNHGDMQKYEE,Cc1ccc(C2CN(C)CC2C(=O)c2ccc(F)cc2)cc1,geom_drugs,True,batch5,-4.973215103149414,0.2118849009275436,3.956629276275635,4.529354572296143,1.4870518445968628,1.01427960395813,0.8263908624649048,0.7704821825027466,0.4545454680919647,0.0,2.1918234825134277,0.0,0.0019444063073024,6.976936340332031,0.0,0.1376089304685592,1.0,0.0,0.0,2.0,14.0,1.0,0.0,0.0,0.142030119895935,-4.973215103149414
BYKIMFCYYYKRPG-UHFFFAOYSA-N,BYKIMFCYYYKRPG,CCc1cccc(OCCCn2ccnc2)c1,geom_drugs,True,batch5,-5.732713222503662,0.330318808555603,0.6436378955841064,1.2853114604949951,2.969210624694824,0.8219068050384521,1.0,1.0,0.8235294222831726,0.0,2.365257024765014,0.0,0.0296949557960033,5.375278472900391,0.2334645688533783,0.1938497275114059,0.4174679219722748,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.1199860945343971,-5.732713222503662
BYLKIFQQXNFTAK-UHFFFAOYSA-N,BYLKIFQQXNFTAK,Cc1ccc(NCC(=O)c2ccccc2)cc1Cl,geom_drugs,True,batch5,-5.47163200378418,0.3024663031101227,0.3697061538696289,2.072345733642578,3.2290937900543213,0.8453906774520874,1.0,1.0,0.7777777910232544,0.0,2.30928897857666,0.0,0.0,2.935316562652588,0.5925213098526001,0.0,0.7030395865440369,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.1652053147554397,-5.47163200378418
BYRCLPLWJDQQTH-UHFFFAOYSA-N,BYRCLPLWJDQQTH,Cc1[nH]cc(Br)c(=O)c1Oc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch5,-4.56071138381958,0.2415064722299575,3.8661911487579346,4.607063293457031,1.4834952354431152,0.892329752445221,0.8376360535621643,0.7202317118644714,0.5714285969734192,0.0,2.392446756362915,0.0,0.004788736347109,1.3562203645706177,0.627897322177887,0.0112026166170835,1.0,0.0,0.0,3.0,12.0,2.0,2.0,0.0,0.16811004281044,-4.56071138381958
BYYURSFLOCLGMG-UHFFFAOYSA-N,BYYURSFLOCLGMG,Cc1cccc2c1CC(C)(C)N=C2C1=C(O)CC(C)(C)CC1=O,geom_drugs,True,batch5,-5.876030921936035,0.2407534569501876,3.213507652282715,2.310340642929077,1.763516545295715,1.101161241531372,1.0,0.9970521926879884,0.5652173757553101,1.0,2.0365195274353027,0.0,0.0,1.582917332649231,0.5616163611412048,0.0,0.7421236634254456,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.1250163614749908,-5.876030921936035
BZDFKUYNBYPTQR-UHFFFAOYSA-N,BZDFKUYNBYPTQR,O=S(=O)(Nc1ccccn1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch5,-6.039516925811768,0.3215632140636444,0.1986298263072967,1.85321581363678,3.2418601512908936,0.8150537610054016,1.0,1.0,0.9444444179534912,0.0,2.124701738357544,0.0,0.0,2.4464497566223145,0.9402918815612792,0.0,0.6089464426040649,0.0,0.0,5.0,17.0,4.0,1.0,0.0,0.1655511409044265,-6.039516925811768
BZHRVIKIKHFHDG-UHFFFAOYSA-N,BZHRVIKIKHFHDG,CC1CCN(C2(O)C(=O)Nc3ccc(Br)cc32)CC1,geom_drugs,True,batch5,-5.150772571563721,0.2360616773366928,4.370575904846191,3.3567869663238525,0.7297173142433167,0.902709662914276,0.9198372960090636,0.7968460321426392,0.5789473652839661,2.0,2.007542848587036,0.0,0.0,4.810356140136719,0.491202563047409,0.0,0.4637565314769745,0.0,0.0,5.0,13.0,2.0,2.0,0.0,0.0972915589809417,-5.150772571563721
BZQNXHSOCBDSNX-UHFFFAOYSA-N,BZQNXHSOCBDSNX,O=C1C=C(NC2CCCC2)CC(c2ccccc2)C1,geom_drugs,True,batch5,-6.692597389221191,0.2516949474811554,3.446312665939331,4.022071838378906,1.9458880424499512,0.9161577224731444,1.0,1.0,0.6315789222717285,2.0,1.8258302211761477,0.0,0.0,4.687241554260254,0.5214541554450989,0.0,1.0,0.0,0.0,3.0,21.0,0.0,2.0,0.0,0.1406129002571106,-6.692597389221191
BZVPCHAAWZDASC-OVCLIPMQSA-N,BZVPCHAAWZDASC,CC1(C)C2CC=C(/C=N/NC(=O)C3CC3)C1C2,geom_drugs,True,batch5,-6.393838405609131,0.293989360332489,2.7211666107177734,2.22798490524292,3.033285856246948,0.8427526950836182,1.0,1.0,0.6470588445663452,1.0,1.9641247987747192,0.0,0.0,5.361793041229248,0.5867171287536621,0.0,0.2468809783458709,0.0,0.0,7.0,24.0,1.0,0.0,0.0,0.1550362408161163,-6.393838405609131
BZWVBXXQBCZXJT-UHFFFAOYSA-N,BZWVBXXQBCZXJT,CN1CCN(C(=S)NC(=O)c2ccccc2Cl)CC1,geom_drugs,True,batch5,-7.138633728027344,0.2751175463199615,0.6368926763534546,2.0190412998199463,3.263672113418579,0.9225806593894958,1.0,1.0,0.9473684430122375,0.0,2.225085735321045,0.0,0.0118066882714629,5.859393119812012,0.2415369898080825,0.138366550207138,0.7336241602897644,0.0,0.0,3.0,22.0,4.0,2.0,0.0,0.4759281277656555,-7.138633728027344
BZXLOYRFGDBUGS-UHFFFAOYSA-N,BZXLOYRFGDBUGS,O=S1(=O)N=C(Nc2ccccc2)Sc2ccc(F)cc21,geom_drugs,True,batch5,-6.942249774932861,0.2920897901058197,0.8506923913955688,2.5560615062713623,2.8140342235565186,0.8460502028465271,1.0,0.7676295638084412,0.75,1.0,1.9010486602783203,0.0,0.0,2.0948407649993896,0.1981532573699951,0.0,0.8727675676345825,0.0,0.0,4.0,13.0,4.0,0.0,0.0,0.1825658828020095,-6.942249774932861
CAADKFGYJDSMBK-UHFFFAOYSA-N,CAADKFGYJDSMBK,Cc1ccccc1NC(=S)N(Cc1cccs1)C1CCCC1,geom_drugs,True,batch5,-5.537332057952881,0.2307778745889663,3.4388725757598877,4.216729640960693,1.5206093788146973,1.0997276306152344,1.0,1.0,0.6818181872367859,2.0,1.9539484977722168,0.0,0.0,4.486942291259766,0.3789451718330383,0.0,0.7327299118041992,0.0,0.0,8.0,25.0,2.0,2.0,0.0,0.2412604391574859,-5.537332057952881
CABFEBBOJPREEP-UHFFFAOYSA-N,CABFEBBOJPREEP,Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCC(C)CC1,geom_drugs,True,batch5,-4.337674140930176,0.25902059674263,4.5951666831970215,4.662635326385498,0.7789546251296997,1.1319856643676758,1.0,0.927359104156494,0.375,0.0,2.2931721210479736,0.0,0.0192206688225269,4.837915420532227,0.0,0.0751754865050315,0.3228543996810913,0.0,0.0,3.0,20.0,1.0,0.0,0.0,0.1473948508501052,-4.337674140930176
CAECJRFWHXSEIN-UHFFFAOYSA-N,CAECJRFWHXSEIN,Cc1ccc(CC(=O)NC2CCCc3ccccc32)cc1C,geom_drugs,True,batch5,-5.510669231414795,0.2522113025188446,2.0940051078796387,2.9722280502319336,1.901788592338562,1.0502365827560425,1.0,1.0,0.7272727489471436,0.0,2.151848793029785,0.0,0.0,2.681508779525757,0.6916627883911133,0.0,0.7049521803855896,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.144319012761116,-5.510669231414795
CALXKFHEBRCNOE-UHFFFAOYSA-N,CALXKFHEBRCNOE,O=C1CCC([N+](=O)[O-])C(c2ccc(Cl)cc2)N1,geom_drugs,True,batch5,-6.440353870391846,0.365125834941864,1.3729760646820068,2.951200485229492,2.721804618835449,0.757648766040802,1.0,1.0,0.9411764740943908,0.0,2.1073529720306396,0.0,0.0,3.834574460983277,0.0,0.0,0.6854578852653503,0.0,0.0,4.0,19.0,4.0,1.0,0.1632000058889389,0.3070081770420074,-6.440353870391846
CAMGJZXHSJIUGB-UHFFFAOYSA-N,CAMGJZXHSJIUGB,Cc1c(Cl)cccc1NC(=S)NN1CCOCC1,geom_drugs,True,batch5,-5.636155605316162,0.2743805348873138,2.8008508682250977,2.162269592285156,2.849876165390014,0.8814910650253296,1.0,0.8333140015602112,0.6666666865348816,1.0,2.096996307373047,0.0,0.0,2.3240671157836914,0.7757271528244019,0.0,0.6445755362510681,1.0,0.9796919822692872,9.0,15.0,2.0,1.0,0.0,0.1404424607753753,-5.636155605316162
CANLWEDRRMMVHQ-UHFFFAOYSA-N,CANLWEDRRMMVHQ,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2N)C1,geom_drugs,True,batch5,-7.259470462799072,0.2825434803962707,2.1436209678649902,3.679951906204224,2.4858152866363525,0.8639139533042908,1.0,1.0,0.7894737124443054,1.0,1.9304016828536987,0.0,0.0,1.4624608755111694,0.5915399789810181,0.0,1.0,0.0,0.0,9.0,21.0,4.0,1.0,0.0151666663587093,0.1450175344944,-7.259470462799072
CAQVGTGTLHVPML-UHFFFAOYSA-N,CAQVGTGTLHVPML,CN1/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2ccccc21,geom_drugs,True,batch5,-5.896495342254639,0.2400000095367431,1.3519904613494873,2.617309093475342,3.395350456237793,1.4567455053329468,1.0,1.0,0.6129032373428345,1.0,1.9950947761535645,0.0,0.0,1.7843284606933594,0.5769572854042053,0.0,0.763870358467102,0.0,0.0,10.0,32.0,2.0,0.0,0.0,0.198633000254631,-5.896495342254639
CAZQVDMSEGKJPK-UHFFFAOYSA-N,CAZQVDMSEGKJPK,Cc1[nH]c2ccccc2c1SCC(=O)N1CCCCCC1,geom_drugs,True,batch5,-6.228404998779297,0.2437678128480911,0.2105654627084732,1.8824384212493896,3.338721990585327,1.0227670669555664,1.0,1.0,0.9523809552192688,1.0,1.7687352895736694,0.0,0.0,3.3845410346984863,0.0,0.0,0.5659252405166626,0.0,0.0,6.0,30.0,3.0,1.0,0.0,0.4077979326248169,-6.228404998779297
CAZXAZYZVODCRW-UHFFFAOYSA-N,CAZXAZYZVODCRW,Cc1cc(NC(=O)c2ccccc2)n(C(C)(C)C)n1,geom_drugs,True,batch5,-4.835165977478027,0.2670710980892181,3.3824334144592285,4.405783653259277,2.070589542388916,0.9019928574562072,0.962864339351654,0.8195165395736694,0.5789473652839661,0.0,2.297992706298828,0.0,0.0,3.3550755977630615,0.4284473359584808,0.0,0.5873428583145142,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1880785971879959,-4.835165977478027
CBEQULMOCCWAQT-UHFFFAOYSA-O,CBEQULMOCCWAQT,Cc1ccc(C(=CC[NH+]2CCCC2)c2ccccn2)cc1,geom_drugs,True,batch5,-5.4760308265686035,0.2836857140064239,3.4704082012176514,4.054795265197754,1.510095477104187,1.0173476934432983,1.0,1.0,0.5714285969734192,1.0,1.9871201515197752,0.0,0.08781498670578,4.676513671875,0.6044791340827942,0.1514499932527542,1.0,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.1660769879817962,-5.4760308265686035
CBFLNDHQJUDXSL-UHFFFAOYSA-N,CBFLNDHQJUDXSL,Cn1c(CO)cnc1SCc1ccc(F)cc1,geom_drugs,True,batch5,-6.460727691650391,0.3745434284210205,0.2593557834625244,1.855177402496338,3.396052837371826,0.7839713096618652,1.0,1.0,0.8235294222831726,2.0,1.8499833345413208,0.0,0.1117117777466774,3.5733156204223633,0.4711335897445678,0.115672543644905,1.0,0.0,0.0,2.0,20.0,2.0,0.0,0.0,0.117272712290287,-6.460727691650391
CBHCCNCRQPPQGR-UHFFFAOYSA-N,CBHCCNCRQPPQGR,O=C(NNC1=Nc2ccccc2SC1)c1ccccc1F,geom_drugs,True,batch5,-6.272140026092529,0.2628940939903259,4.444000720977783,4.499635219573975,1.7547308206558228,0.8992688059806824,0.9822487831115724,0.7457547783851624,0.523809552192688,1.0,1.9767106771469116,0.0,0.0,6.26455545425415,0.4306831955909729,0.0,0.7148184776306152,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.1562104076147079,-6.272140026092529
CBIVDKVLMQKERN-UHFFFAOYSA-N,CBIVDKVLMQKERN,CC(C)NC(=O)CSCc1c(Cl)cccc1Cl,geom_drugs,True,batch5,-6.08453893661499,0.2706060111522674,1.676291823387146,3.0222227573394775,2.44610333442688,0.890637993812561,1.0,1.0,0.8235294222831726,1.0,1.9800461530685425,0.0,0.0,4.3532257080078125,0.4225938022136688,0.0,0.8083200454711914,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.266715258359909,-6.08453893661499
CBNDUHFERAORQB-UHFFFAOYSA-N,CBNDUHFERAORQB,S=C(NCc1ccccn1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-5.972670078277588,0.2773527503013611,0.6322801113128662,2.133427381515503,3.334019184112549,0.8992114663124084,1.0,1.0,0.8421052694320679,0.0,2.1824288368225098,0.0,0.0,2.6367337703704834,0.9052941203117372,0.0,0.8097527027130127,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.2233754992485046,-5.972670078277588
CBODGGAJHIGZCR-UHFFFAOYSA-N,CBODGGAJHIGZCR,Cc1cc(C)c(SCCc2ccncc2)c(C)c1,geom_drugs,True,batch5,-4.958665370941162,0.2933306694030761,1.2050800323486328,2.724877119064331,2.666754722595215,0.9106523394584656,1.0,1.0,0.8888888955116272,0.0,2.271824836730957,0.0,0.0442368760704994,5.5499186515808105,0.5691611170768738,0.175930380821228,1.0,0.0,0.0,11.0,29.0,0.0,0.0,0.0,0.2284037172794342,-4.958665370941162
CBPMZNQDJVYQSV-UHFFFAOYSA-N,CBPMZNQDJVYQSV,O=C(NNc1ccc(Cl)cc1)c1c(F)cccc1Cl,geom_drugs,True,batch5,-7.071991920471191,0.2959994673728943,1.906381607055664,1.6606532335281372,3.1557557582855225,0.8393405079841614,1.0,0.905859649181366,0.7368420958518982,1.0,1.7872809171676636,0.0,0.0,1.9903018474578855,0.1559730768203735,0.0,1.0,0.0,0.0,7.0,14.0,3.0,0.0,0.0,0.158794030547142,-7.071991920471191
CBVRFKHXYHKVSG-SNAWJCMRSA-N,CBVRFKHXYHKVSG,O=C(/C=C/c1cccc(Cl)c1)Nc1ccncc1,geom_drugs,True,batch5,-6.081087589263916,0.2738887071609497,4.567153453826904,5.178886413574219,2.565200090408325,0.80929034948349,0.8333140015602112,0.8333140015602112,0.5,1.0,1.7582032680511477,0.0,0.0,6.067201137542725,0.2155765295028686,0.0,0.3835727572441101,0.0,0.0,4.0,15.0,0.0,1.0,0.0,0.3977511823177337,-6.081087589263916
CBXQJLBQSLHBEH-UHFFFAOYSA-N,CBXQJLBQSLHBEH,O=C(COc1cccc2cccnc12)NCC(F)(F)F,geom_drugs,True,batch5,-5.2559590339660645,0.3187673091888428,0.9202847480773926,2.5882997512817383,2.82476806640625,0.8193261623382568,1.0,1.0,0.800000011920929,0.0,2.242480993270874,0.0,0.0002119900018442,6.261257648468018,0.2435754090547561,0.0044138878583908,0.6330111026763916,0.0,0.0,3.0,20.0,4.0,2.0,0.0,0.2187360823154449,-5.2559590339660645
CBYGBGCKLKLNBW-UHFFFAOYSA-N,CBYGBGCKLKLNBW,Oc1ccc(Cl)cc1C1=NCCNC(C(F)(F)C(F)F)=C1,geom_drugs,True,batch5,-6.600186347961426,0.2349453419446945,3.933346509933472,3.132669687271118,0.6066633462905884,0.8835268616676331,0.8364668488502502,0.7490277290344238,0.523809552192688,1.0,1.93505334854126,0.0,0.0051461830735206,1.5366257429122925,0.4976469278335571,0.0102775180712342,0.2212162911891937,0.0,0.0,3.0,13.0,1.0,2.0,0.0,0.1834760159254074,-6.600186347961426
CCEMSVSJXYQHJX-UHFFFAOYSA-O,CCEMSVSJXYQHJX,COc1cc2ccccc2cc1C(=O)N1CC[NH+](C)CC1,geom_drugs,True,batch5,-6.818259239196777,0.3135716915130615,0.8467203974723816,1.7317994832992554,3.358766555786133,0.9805017709732056,1.0,1.0,0.8571428656578064,0.0,2.1871492862701416,0.0,0.1234658509492874,3.8861331939697266,0.5539089441299438,0.13888680934906,1.0,0.0,0.0,7.0,28.0,4.0,3.0,0.0,0.1572683900594711,-6.818259239196777
CCIWVBOXYCTYKE-UHFFFAOYSA-N,CCIWVBOXYCTYKE,CCc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,geom_drugs,True,batch5,-4.886654853820801,0.2745707333087921,3.282876491546631,4.312372207641602,2.407167673110962,0.9223225712776184,1.0,1.0,0.699999988079071,0.0,2.23889684677124,0.0,0.0104284603148698,5.336933612823486,0.2832918763160705,0.065320573747158,0.8382254838943481,0.0,0.0,9.0,22.0,2.0,2.0,0.0,0.2087243646383285,-4.886654853820801
CCJWAEKRKKAMHH-UHFFFAOYSA-N,CCJWAEKRKKAMHH,Cc1c(Cl)cccc1NC(=S)N(C)CCC#N,geom_drugs,True,batch5,-4.8844757080078125,0.2989504337310791,2.552237033843994,3.518298625946045,1.844772458076477,0.8516702651977539,1.0,0.93301922082901,0.7647058963775635,0.0,2.271206855773926,0.0,0.0,3.8771159648895264,0.4380187690258026,0.0,0.6694654822349548,0.0,0.0,8.0,17.0,2.0,2.0,0.0,0.1654953509569168,-4.8844757080078125
CCRGAXHJRXIMQZ-VIZOYTHASA-N,CCRGAXHJRXIMQZ,C/C(=N\NC(=O)C1CC1)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-4.806663513183594,0.3075692057609558,3.3552258014678955,4.423148155212402,2.3663010597229004,0.8189820647239685,0.9546669721603394,0.7498234510421753,0.5882353186607361,0.0,2.387229681015014,0.0,0.0,1.114259123802185,0.8461223840713501,0.0,0.7223511934280396,0.0,0.0,3.0,16.0,3.0,0.0,0.0,0.150909885764122,-4.806663513183594
CCUCUHVISPQOER-UHFFFAOYSA-N,CCUCUHVISPQOER,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccccc1Cl,geom_drugs,True,batch5,-5.829200744628906,0.3054007887840271,1.924610376358032,3.1958529949188232,2.6699438095092773,0.84513258934021,1.0,1.0,0.75,0.0,2.30503511428833,0.0,0.0061926380731165,6.091136932373047,0.3413257598876953,0.0500503294169902,0.7310806512832642,0.0,0.0,2.0,19.0,2.0,1.0,0.0,0.1837115734815597,-5.829200744628906
CDCKEABDLGAAEC-UHFFFAOYSA-N,CDCKEABDLGAAEC,Cc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O,geom_drugs,True,batch5,-5.37236213684082,0.289678007364273,3.2025246620178223,4.388330459594727,2.31044864654541,0.8867096900939941,1.0,0.9929835200309752,0.6842105388641357,1.0,1.873237133026123,0.0,0.0388664864003658,3.931011199951172,0.0085843969136476,0.0888432785868644,0.2341064661741256,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1176350340247154,-5.37236213684082
CDGFFZRBMVPTNL-UHFFFAOYSA-N,CDGFFZRBMVPTNL,CC(=O)NCCC(=O)Nc1ccc(F)cc1C,geom_drugs,True,batch5,-5.658309459686279,0.3476297259330749,1.1746007204055786,2.488699197769165,2.845648288726806,0.7796415686607361,1.0,1.0,0.8823529481887817,0.0,2.168001890182495,0.0,0.0,3.0168616771698,0.0,0.0,0.697178065776825,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1607261151075363,-5.658309459686279
CDNIWRNMHWCQAU-UHFFFAOYSA-N,CDNIWRNMHWCQAU,CCc1cccc(NC(=O)C2CC2c2ccccc2)c1,geom_drugs,True,batch5,-5.25802755355835,0.2550374865531921,2.6281485557556152,3.748364210128784,2.0972096920013428,0.941247284412384,1.0,1.0,0.6499999761581421,1.0,2.0917985439300537,0.0,0.0,4.3275651931762695,0.0,0.0,0.6292262077331543,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1908953934907913,-5.25802755355835
CDVPFUBDXWHKSU-UHFFFAOYSA-N,CDVPFUBDXWHKSU,Cc1ccc(Nc2ncccc2C(=O)O)cc1C,geom_drugs,True,batch5,-5.7062811851501465,0.3320548832416534,0.3992622792720794,1.895335912704468,3.413982629776001,0.8002293705940247,1.0,1.0,1.0,0.0,2.3518567085266113,0.0,0.0,2.702192783355713,0.3151927292346954,0.0,0.324780523777008,0.0,0.0,3.0,22.0,4.0,3.0,0.0370000004768371,0.422045350074768,-5.7062811851501465
CDVYMIMIJVKINV-UHFFFAOYSA-N,CDVYMIMIJVKINV,ON/C=N/C(=S)Nc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch5,-6.324681758880615,0.3685477077960968,0.6384322643280029,2.1910629272460938,3.387564897537231,0.759856641292572,1.0,0.9074961543083192,0.8888888955116272,2.0,1.8379194736480713,0.0,0.056003201752901,2.8246755599975586,0.0,0.0580106116831302,0.8362060189247131,1.0,0.4588866829872131,6.0,15.0,3.0,3.0,0.0953999981284141,0.6273922324180603,-6.324681758880615
CEBPUXJJFPTEII-UHFFFAOYSA-N,CEBPUXJJFPTEII,O=C(NNc1cccc(Cl)n1)c1cccnc1Cl,geom_drugs,True,batch5,-6.089020729064941,0.3277904391288757,1.6081889867782593,2.893790483474731,2.7920854091644287,0.7924874424934387,1.0,0.7814270853996277,0.7777777910232544,1.0,1.9752439260482788,0.0,0.0,1.9084439277648928,0.1689253002405166,0.0,0.6378153562545776,0.0,0.0,3.0,13.0,5.0,0.0,0.1151666641235351,0.1669525504112243,-6.089020729064941
CEJRNMJRBUFLIR-UHFFFAOYSA-N,CEJRNMJRBUFLIR,CC1(C)CC(=O)C=C(NCc2ccncc2)C1,geom_drugs,True,batch5,-5.870139122009277,0.2984034717082977,3.264010190963745,2.6161935329437256,2.3573267459869385,0.8197275996208191,1.0,0.8714034557342529,0.6470588445663452,2.0,1.6637588739395142,0.0,0.0,5.644210338592529,0.0971919074654579,0.0,0.630285382270813,0.0,0.0,9.0,17.0,2.0,2.0,0.0,0.127195730805397,-5.870139122009277
CEMVWFYLRWMNMG-UHFFFAOYSA-N,CEMVWFYLRWMNMG,CC(C)(C)NC(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.794577121734619,0.2700642645359039,2.018935441970825,1.8326112031936648,2.5910353660583496,0.919197142124176,1.0,1.0,0.7777777910232544,2.0,2.047108888626098,0.0,0.0428458154201507,3.0803909301757812,0.5317524075508118,0.04299933090806,0.7183549404144287,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.9209274649620056,-6.794577121734619
CENJRJRVFKKSLV-UHFFFAOYSA-N,CENJRJRVFKKSLV,O=C(N1CCN(Cc2ccccc2)CC1)C(Cl)(Cl)Cl,geom_drugs,True,batch5,-5.167299270629883,0.2940717041492462,3.397533178329468,3.949330329895019,1.4253824949264526,0.9497347474098206,1.0,0.8868524432182312,0.6315789222717285,0.0,2.335870265960694,0.0,0.0686037167906761,4.905596733093262,0.3855067789554596,0.1419694274663925,0.6788443326950073,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.1812938451766967,-5.167299270629883
CEQFMOULOCVAHO-UHFFFAOYSA-N,CEQFMOULOCVAHO,Cc1c(Cl)cccc1NC(=S)NCc1ccc(F)cc1,geom_drugs,True,batch5,-5.875936508178711,0.2556624114513397,3.170665979385376,3.879287242889404,2.0043046474456787,0.9385519623756408,1.0,0.8333140015602112,0.6000000238418579,1.0,1.7366358041763306,0.0,0.0,4.440829753875732,0.0,0.0,0.2626830637454986,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1859327554702758,-5.875936508178711
CFKRYYYJFGYXSH-UHFFFAOYSA-N,CFKRYYYJFGYXSH,O=C(Nc1ccc(F)cc1)Oc1ccc[nH]c1=O,geom_drugs,True,batch5,-6.600118637084961,0.3843908607959747,2.168111562728882,3.423905849456787,2.0648908615112305,0.734537661075592,1.0,0.6938678622245789,0.7222222089767456,2.0,1.9908009767532349,0.0,0.0458345711231231,3.412283182144165,0.3800314664840698,0.0463538654148578,0.5826206803321838,1.0,0.9985125064849854,6.0,12.0,5.0,2.0,0.186499997973442,0.1875114291906356,-6.600118637084961
CFMVTSSGFWTRML-UHFFFAOYSA-N,CFMVTSSGFWTRML,Cc1nnc2c(NC3CCCC3)nc3ccccc3n12,geom_drugs,True,batch5,-4.634929180145264,0.258178174495697,4.555266380310059,5.022850513458252,1.2828423976898191,0.883584201335907,0.8987582325935364,0.7498234510421753,0.449999988079071,0.0,2.1346750259399414,0.0,0.0,5.460811614990234,0.3299089670181274,0.0,0.6316494345664978,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1413137018680572,-4.634929180145264
CFOXKOYGJCNBDS-UHFFFAOYSA-N,CFOXKOYGJCNBDS,O=S(=O)(c1ccccc1)N1CCCC1c1cccs1,geom_drugs,True,batch5,-6.432373523712158,0.2785396873950958,0.2476539462804794,1.5698212385177612,3.3180816173553467,0.8960000276565552,1.0,1.0,1.0,0.0,2.2127490043640137,0.0,0.0,3.085237503051758,0.0,0.0,0.6696633100509644,0.0,0.0,7.0,25.0,3.0,0.0,0.0,0.1955712586641311,-6.432373523712158
CFPDEQBPNROZDC-UHFFFAOYSA-N,CFPDEQBPNROZDC,Cc1ccc2c(=O)c3ccccc3n(CCCN)c2c1C,geom_drugs,True,batch5,-4.473913669586182,0.2644617855548858,4.000761032104492,4.905642032623291,2.0182065963745117,0.9739068150520324,1.0,1.0,0.6190476417541504,0.0,2.180284023284912,0.0,0.0122512634843587,6.363716125488281,0.5117666125297546,0.1495908796787262,1.0,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.207846313714981,-4.473913669586182
CFXLJICVRPHVAR-UHFFFAOYSA-N,CFXLJICVRPHVAR,O=C(O)c1cccc(NCc2ccncc2)c1,geom_drugs,True,batch5,-4.730469226837158,0.4222162961959839,0.5737954378128052,1.3295695781707764,3.0077457427978516,0.7462078928947449,1.0,1.0,0.8823529481887817,0.0,2.1621387004852295,0.0,0.1063202172517776,4.620218753814697,0.4940753281116485,0.1760399043560028,0.5809247493743896,0.0,0.0,1.0,22.0,2.0,3.0,0.0185000002384185,0.0883087515830993,-4.730469226837158
CGMKEHFXLIZFQF-UHFFFAOYSA-N,CGMKEHFXLIZFQF,COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)Nc1ccccc1,geom_drugs,True,batch5,-4.922137260437012,0.2530046999454498,4.732418537139893,4.531317710876465,0.8349255919456482,1.1223512887954712,1.0,0.8195165395736694,0.5,1.0,2.088785171508789,0.0,0.0278653092682361,4.213130474090576,0.3356052041053772,0.0360169894993305,0.1662842184305191,0.0,0.0,7.0,15.0,3.0,1.0,0.0,0.1769790947437286,-4.922137260437012
CGTIJKGAMZLDAQ-UHFFFAOYSA-N,CGTIJKGAMZLDAQ,Cc1ccc(NC2Sc3ccccc3NC2=O)cc1,geom_drugs,True,batch5,-6.866185665130615,0.2843133807182312,0.7050278782844543,1.276880145072937,3.031785488128662,0.8604157567024231,1.0,1.0,0.8421052694320679,1.0,1.9790987968444824,0.0,0.0,2.1028263568878174,0.3280106484889984,0.0,1.0,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.2480517774820327,-6.866185665130615
CGUOZPJVGCSZKU-UHFFFAOYSA-N,CGUOZPJVGCSZKU,CN1CCCC(C(=O)C(C#N)c2ccccc2)C1,geom_drugs,True,batch5,-6.399566173553467,0.336448073387146,0.4977597892284393,1.6801642179489136,3.3807175159454346,0.8630537390708923,1.0,1.0,1.0,0.0,2.2456793785095215,0.0,0.0966086164116859,4.379905700683594,0.3443453311920166,0.136826291680336,0.2700589299201965,0.0,0.0,7.0,27.0,3.0,1.0,0.0,0.1403674483299255,-6.399566173553467
CHMWFXMDXQDWQR-UHFFFAOYSA-N,CHMWFXMDXQDWQR,O=C1Nc2ccccc2Nc2ccc([N+](=O)[O-])cc21,geom_drugs,True,batch5,-6.1054887771606445,0.3400591015815735,4.162038803100586,4.545145511627197,1.4798054695129397,0.7585089802742004,0.942507803440094,0.7676295638084412,0.5789473652839661,1.0,1.9063023328781128,0.0,0.0,6.687796115875244,0.3638023138046264,0.0,0.6038305163383484,0.0,0.0,2.0,13.0,2.0,2.0,0.1348333358764648,0.1766449809074401,-6.1054887771606445
CHNSDPOYWSYWBF-UHFFFAOYSA-N,CHNSDPOYWSYWBF,CC(C)Cn1c2c(c(=O)n(C)c1=O)C(=O)CN2,geom_drugs,True,batch5,-5.393884181976318,0.3382275104522705,4.231727123260498,3.547743558883667,2.013258695602417,0.7662222385406494,0.8809052109718323,0.7020052075386047,0.529411792755127,1.0,1.7340307235717771,0.0,0.0439209640026092,2.9271929264068604,0.6465806365013123,0.0447458028793334,0.6924752593040466,0.0,0.0,9.0,15.0,3.0,1.0,0.1091666668653488,0.4890109896659851,-5.393884181976318
CHRDROHURUMVLJ-UHFFFAOYSA-N,CHRDROHURUMVLJ,Nc1ccc(N2CCCCC2)cc1N1CCCCC1,geom_drugs,True,batch5,-6.403637886047363,0.2786756455898285,2.763131618499756,3.704459428787231,1.7906169891357422,0.9501935243606568,1.0,1.0,0.6842105388641357,1.0,2.0457217693328857,0.0,0.0568210557103157,4.840673923492432,0.3969460427761078,0.1113701984286308,1.0,0.0,0.0,4.0,24.0,2.0,2.0,0.0,0.1503286212682724,-6.403637886047363
CHVHGDZRWAXGSS-UHFFFAOYSA-N,CHVHGDZRWAXGSS,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.595694541931152,0.3022041916847229,2.304839611053467,3.5328493118286133,2.860607147216797,0.8458494544029236,1.0,0.7716982960700989,0.6666666865348816,0.0,2.221766710281372,0.0,0.0,3.139153242111206,0.0,0.0,0.6815314292907715,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.2034503668546676,-5.595694541931152
CIBSDTJVSDOTJL-KAMYIIQDSA-N,CIBSDTJVSDOTJL,O=C1NNC(c2ccccc2)=N/C1=C\c1ccccc1,geom_drugs,True,batch5,-5.266716003417969,0.2625074684619903,4.272213935852051,3.4151673316955566,0.1629233360290527,0.8584659695625305,0.8687461018562317,0.7198113203048706,0.5,0.0,2.1588244438171387,0.0,0.0,6.026894569396973,0.2730336785316467,0.0,0.4521991610527038,0.0,0.0,8.0,13.0,2.0,1.0,0.0,0.1383381932973861,-5.266716003417969
CIMXVZNEQILQKF-UHFFFAOYSA-N,CIMXVZNEQILQKF,O=C(COc1ccc(F)cc1)NCC1CCCO1,geom_drugs,True,batch5,-4.921292304992676,0.3087679147720337,0.5149709582328796,2.0433764457702637,3.2784907817840576,0.819182813167572,1.0,1.0,0.8888888955116272,1.0,2.0529532432556152,0.0,0.0,2.525707244873047,0.0,0.0,0.7460559606552124,0.0,0.0,4.0,21.0,4.0,3.0,0.0,0.2229149490594864,-4.921292304992676
CINDSJGTCCZHHM-UHFFFAOYSA-N,CINDSJGTCCZHHM,CCNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch5,-6.485875129699707,0.2798200249671936,2.074201822280884,3.537276029586792,2.599346876144409,0.8926451802253723,1.0,1.0,0.7368420958518982,0.0,2.1158294677734375,0.0,0.0,2.7981138229370117,0.0,0.0,0.7754158973693848,0.0,0.0,9.0,23.0,3.0,2.0,0.0,0.3910281658172607,-6.485875129699707
CIYZXGKMPBFLMB-UHFFFAOYSA-N,CIYZXGKMPBFLMB,Nc1cc(S(=O)(=O)C(F)(F)F)ccc1C(=O)O,geom_drugs,True,batch5,-7.1909589767456055,0.4020575881004333,2.1869118213653564,1.5381888151168823,2.2256696224212646,0.681318998336792,0.9455518126487732,0.7461751699447632,0.7647058963775635,1.0,1.8177876472473145,0.0,0.0066718235611915,2.0941007137298584,0.0381422974169254,0.0181159675121307,0.8014898300170898,0.0,0.0,2.0,13.0,2.0,3.0,0.2497333288192749,0.1473552286624908,-7.1909589767456055
CJDJHMYQTVCDAS-UHFFFAOYSA-O,CJDJHMYQTVCDAS,CCc1ccc2oc(=O)cc(C[NH+]3CCCCC3C)c2c1,geom_drugs,True,batch5,-5.172073841094971,0.2614477276802063,3.7980029582977295,4.792053699493408,2.357909679412842,1.0182652473449707,1.0,1.0,0.6190476417541504,0.0,2.2080729007720947,0.0,0.016331510618329,5.562100887298584,0.3042993247509002,0.0658893138170242,0.8399580717086792,0.0,0.0,6.0,22.0,1.0,1.0,0.0,0.1944226324558258,-5.172073841094971
CJLHTKGWEUGORV-UHFFFAOYSA-N,CJLHTKGWEUGORV,C=C1CCC(O)C2(C)CCC3C(C)C(=O)OC3C12O,geom_drugs,True,batch5,-6.813763618469238,0.2666014432907104,3.820735216140747,2.929850816726685,1.2589188814163208,0.9101075530052184,1.0,0.8235852122306824,0.5789473652839661,2.0,1.7475913763046265,0.0,0.0288903322070837,1.8346188068389893,0.4507474899291992,0.0460428968071937,0.4945892989635467,1.0,0.8444468379020691,10.0,17.0,3.0,3.0,0.0844999998807907,0.2030554711818695,-6.813763618469238
CJPAZMFNJCZKDG-UHFFFAOYSA-N,CJPAZMFNJCZKDG,C=CCNc1nc2c3ccccc3n(C(C)=O)c2s1,geom_drugs,True,batch5,-4.207390785217285,0.2612789869308471,4.11561918258667,5.012636184692383,2.0649220943450928,0.8451613187789917,0.8347253203392029,0.598231315612793,0.4736842215061188,0.0,2.2720439434051514,0.0,0.0,6.4807281494140625,0.2770984470844269,0.0,0.8312833905220032,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.1648797988891601,-4.207390785217285
CJPPGYKPWXEGHT-UHFFFAOYSA-N,CJPPGYKPWXEGHT,CCOc1ccc2c(c1)n([O-])c1c([n+]2=O)CCCC1,geom_drugs,True,batch5,-6.928894996643066,0.3274363279342651,0.7549875974655151,1.5381996631622314,2.884350061416626,0.8512688279151917,1.0,1.0,0.8947368264198303,0.0,2.208810806274414,0.0,0.0628128796815872,4.364628791809082,0.0,0.1763370931148529,0.1142419502139091,0.0,0.0,10.0,23.0,5.0,2.0,0.0031666667200624,0.1929504722356796,-6.928894996643066
CJXAEXPPLWQRFR-UHFFFAOYSA-O,CJXAEXPPLWQRFR,Clc1ccc(Cn2c(C[NH+]3CCCC3)nc3ccccc32)cc1,geom_drugs,True,batch5,-4.690774440765381,0.2500857710838318,4.27577543258667,4.969604015350342,1.834203004837036,1.0783942937850952,0.9945148825645448,0.93301922082901,0.47826087474823,0.0,2.178135871887207,0.0,0.0004895043093711,7.701988697052002,0.2161880433559417,0.155362531542778,0.5685139894485474,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.1176737323403358,-4.690774440765381
CJXGVQLGAWTKFC-UHFFFAOYSA-N,CJXGVQLGAWTKFC,COc1ccc(N=Nc2c(C)n[nH]c2C)cc1,geom_drugs,True,batch5,-4.516345024108887,0.35624560713768,2.6450870037078857,1.9250818490982056,1.7894192934036257,0.7687168717384338,1.0,0.7976417541503906,0.7058823704719543,0.0,2.257223606109619,0.0,0.0,2.8939547538757324,0.6344830393791199,0.0,1.0,0.0,0.0,9.0,15.0,4.0,0.0,0.0350666679441928,0.126596599817276,-4.516345024108887
CKHDMLLPMIMYGC-UHFFFAOYSA-N,CKHDMLLPMIMYGC,O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,geom_drugs,True,batch5,-5.460280895233154,0.2411552667617797,4.7544708251953125,4.249932289123535,0.2442025989294052,1.0885734558105469,1.0,0.9929835200309752,0.5,1.0,1.97624409198761,0.0,0.0003588085237424,6.443358898162842,0.1911383867263794,0.0099545065313577,0.227862536907196,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1685827225446701,-5.460280895233154
CKUSGSWCGNIOSP-UHFFFAOYSA-N,CKUSGSWCGNIOSP,Cc1ccc(C23CC4CC(CC(C(N)=O)(C4)C2)C3)cc1,geom_drugs,True,batch5,-6.471540927886963,0.2526677548885345,3.4345664978027344,2.9173130989074707,1.8326143026351929,0.9523727893829346,1.0,1.0,0.6000000238418579,1.0,1.7687033414840698,0.0,0.0,6.3723602294921875,0.4199832081794739,0.0,0.4391153156757355,0.0,0.0,10.0,25.0,0.0,1.0,0.0,0.1250822842121124,-6.471540927886963
CKWJUXRJAWRVRI-OVCLIPMQSA-N,CKWJUXRJAWRVRI,Cc1cc(C)nc(N/N=C/c2ccccc2Cl)n1,geom_drugs,True,batch5,-5.048935890197754,0.3021691441535949,3.031589984893799,3.850476026535034,1.6414188146591189,0.8293046355247498,1.0,0.7716982960700989,0.6666666865348816,1.0,2.0049867630004883,0.0,0.0,2.8273110389709473,0.7693656086921692,0.0,0.7358525991439819,0.0,0.0,8.0,15.0,4.0,0.0,0.0,0.2073372602462768,-5.048935890197754
CKXBTFXJKNDHJH-UHFFFAOYSA-N,CKXBTFXJKNDHJH,COc1cc2c(cc1OC)C(c1ccsc1)CC(=O)N2,geom_drugs,True,batch5,-5.882345676422119,0.266507476568222,3.1130049228668213,4.3015265464782715,2.308173656463623,0.901562750339508,1.0,1.0,0.699999988079071,1.0,1.7846146821975708,0.0,0.0,5.353931903839111,0.3480560779571533,0.0,0.8296378254890442,0.0,0.0,5.0,20.0,3.0,3.0,0.0,0.1301517188549041,-5.882345676422119
CKZLUYROWPQTLH-ZZXKWVIFSA-N,CKZLUYROWPQTLH,O=c1[nH]c(O)c(/C=C2\C=Nc3ccc(Br)cc32)[nH]1,geom_drugs,True,batch5,-6.45240592956543,0.3522953689098358,0.6214572191238403,2.350133895874023,3.021063327789306,0.7647024989128113,1.0,1.0,0.9444444179534912,1.0,1.7004382610321045,0.0,0.0063159386627376,5.44596529006958,0.2317751944065094,0.0445812568068504,0.8034574389457703,0.0,0.0,2.0,17.0,4.0,2.0,0.2831999957561493,0.3036589920520782,-6.45240592956543
CKZQEUISGHAMAO-UHFFFAOYSA-N,CKZQEUISGHAMAO,CC1CCN(C(=S)c2cccc([N+](=O)[O-])c2)CC1,geom_drugs,True,batch5,-5.196835517883301,0.2970898747444153,4.001963138580322,4.915696620941162,2.8652210235595703,0.8551111221313477,1.0,0.927359104156494,0.5555555820465088,0.0,2.5326972007751465,0.0,0.0,7.293037414550781,0.0,0.0,0.2863749563694,0.0,0.0,3.0,19.0,1.0,1.0,0.0,0.1294957101345062,-5.196835517883301
CLCUHNYIWZKCJD-UHFFFAOYSA-N,CLCUHNYIWZKCJD,CC1CCc2c(C(=O)Nc3ccccn3)csc2C1,geom_drugs,True,batch5,-5.015855312347412,0.2500803768634796,3.585326910018921,3.668112754821778,1.2515949010849,0.87913978099823,0.8987113237380981,0.6938678622245789,0.5789473652839661,1.0,2.078143835067749,0.0,0.0,3.8827250003814697,0.3621216118335724,0.0,0.409107357263565,0.0,0.0,4.0,12.0,3.0,1.0,0.0,0.161169946193695,-5.015855312347412
CLEPOBYKPOEYGC-UHFFFAOYSA-N,CLEPOBYKPOEYGC,O=C(Nc1cccnc1)Nc1ccc(Br)cc1Cl,geom_drugs,True,batch5,-5.776337623596191,0.3234653770923614,0.9522371292114258,1.203762412071228,2.7146263122558594,0.8205591440200806,1.0,1.0,0.8888888955116272,0.0,2.2879836559295654,0.0,0.0124803818762302,0.9757046699523926,0.8279967308044434,0.0429927036166191,1.0,1.0,0.72841477394104,8.0,18.0,3.0,2.0,0.0,0.1648524850606918,-5.776337623596191
CLFWJTOJPVAQQX-UHFFFAOYSA-N,CLFWJTOJPVAQQX,CCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C)CC3,geom_drugs,True,batch5,-6.1761908531188965,0.2973205745220184,1.221833348274231,1.640933632850647,2.9398956298828125,0.8712831735610962,1.0,1.0,0.8421052694320679,1.0,1.9163236618041992,0.0,0.0407711789011955,2.5450265407562256,0.1865300834178924,0.0907737538218498,0.3598689436912536,0.0,0.0,7.0,18.0,4.0,3.0,0.0,0.1626978069543838,-6.1761908531188965
CLHYUGKFOABVFI-UHFFFAOYSA-O,CLHYUGKFOABVFI,C[NH+](C)CCOC(=O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.252223491668701,0.3035853207111358,1.417611598968506,1.2264569997787476,2.556678533554077,0.9146953225135804,1.0,1.0,0.8888888955116272,0.0,2.354333877563477,0.0,0.0698689371347427,2.237241744995117,0.7418438792228699,0.0880889445543289,0.8974893689155579,0.0,0.0,7.0,29.0,3.0,2.0,0.0,0.1659931540489196,-6.252223491668701
CLOMYZFHNHFSIQ-UHFFFAOYSA-N,CLOMYZFHNHFSIQ,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,geom_drugs,True,batch5,-4.190774440765381,0.332128494977951,3.3411405086517334,2.628190040588379,1.5160088539123535,0.7941218614578247,0.9822487831115724,0.8333140015602112,0.6111111044883728,0.0,2.3013904094696045,0.0,0.0,3.985276460647583,0.2618091106414795,0.0,0.2850613594055176,0.0,0.0,6.0,14.0,2.0,3.0,0.0185000002384185,0.1326114535331726,-4.190774440765381
CLVLFDRKMMENFL-UHFFFAOYSA-N,CLVLFDRKMMENFL,Fc1cc(F)c(C2SCCN2C(=S)Nc2cccc(C(F)(F)F)c2)c(F)c1,geom_drugs,True,batch5,-5.478012561798096,0.2076427191495895,5.303336143493652,5.683823108673096,0.6290844678878784,1.1300071477890017,0.8595577478408813,0.7721186280250549,0.4074074029922485,1.0,1.9056204557418823,0.0,0.0052538737654685,2.254487991333008,0.0,0.0131393428891897,0.4450183510780334,0.0,0.0,5.0,14.0,1.0,2.0,0.0,0.2457014620304107,-5.478012561798096
CMHVFAAYGGAOCP-UHFFFAOYSA-N,CMHVFAAYGGAOCP,O=C(Cc1ccc(Cl)cc1Cl)NCc1cccnc1,geom_drugs,True,batch5,-6.335565567016602,0.2732110917568207,1.3256208896636963,2.6483802795410156,3.2009432315826416,0.8842437267303467,1.0,1.0,0.7894737124443054,1.0,2.032014846801758,0.0,0.0,2.9367823600769043,0.6022173166275024,0.0,0.8730472326278687,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1532399654388427,-6.335565567016602
CMKFQVZJOWHHDV-NQZBTDCJSA-N,CMKFQVZJOWHHDV,CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,geom_drugs,True,batch5,-6.0491180419921875,0.2372458130121231,4.426136493682861,4.98944616317749,1.6420023441314695,1.1330466270446775,0.9807174205780028,0.8932783007621765,0.4399999976158142,1.0,1.9207937717437744,0.0,0.0037875052075833,6.268433094024658,0.2515309751033783,0.0797323286533355,0.7341168522834778,0.0,0.0,3.0,16.0,1.0,2.0,0.0,0.2087652534246444,-6.0491180419921875
CMLQCWCKBLZJPS-UHFFFAOYSA-N,CMLQCWCKBLZJPS,O=S(=O)(NCc1ccccc1)c1ccc(F)cc1Br,geom_drugs,True,batch5,-5.7877631187438965,0.2883704900741577,0.6480382084846497,2.241344928741455,3.0919606685638428,0.8725734949111938,1.0,1.0,0.8947368264198303,0.0,2.2966747283935547,0.0,0.0,2.9073750972747803,0.0,0.0,0.7290614247322083,0.0,0.0,5.0,20.0,3.0,0.0,0.0,0.2033061981201172,-5.7877631187438965
CMOHSEXHYOLACH-UHFFFAOYSA-N,CMOHSEXHYOLACH,Cc1ccc2c(CN3CCC(C)CC3)cc(=O)oc2c1,geom_drugs,True,batch5,-5.026120662689209,0.3017809689044952,3.936665773391723,3.894375085830689,1.0688529014587402,0.9466379880905152,1.0,1.0,0.5,0.0,2.3184049129486084,0.0,0.0842954441905021,3.5246682167053223,0.6772064566612244,0.0865463539958,1.0,0.0,0.0,7.0,24.0,1.0,2.0,0.0,0.1734270900487899,-5.026120662689209
CMXBQJXVKBWQCN-UHFFFAOYSA-N,CMXBQJXVKBWQCN,Cc1ccc(C23CC4CC(CC(C(=O)N5CCN(C)CC5)(C4)C2)C3)cc1,geom_drugs,True,batch5,-6.217223644256592,0.2938253581523895,2.021820306777954,3.089341640472412,3.3404273986816406,1.2607598304748535,1.0,1.0,0.692307710647583,1.0,2.0922610759735107,0.0,0.1195847541093826,3.926226139068603,0.4919963181018829,0.1364388465881347,0.3800221979618072,0.0,0.0,11.0,37.0,3.0,2.0,0.0,0.7629523277282715,-6.217223644256592
CMZZMHPBMBDDBY-UHFFFAOYSA-N,CMZZMHPBMBDDBY,CN(N)c1nc(-c2ccccc2)nnc1C(F)(F)F,geom_drugs,True,batch5,-6.007226943969727,0.3341218829154968,3.147402286529541,2.2596230506896973,1.8590283393859863,0.7796415686607361,0.9780600070953368,0.7935730814933777,0.6315789222717285,1.0,1.6677227020263672,0.0,0.0043937317095696,5.231855392456055,0.7443488240242004,0.0123331164941191,0.2921978533267975,0.0,0.0,6.0,14.0,3.0,0.0,0.0793000012636184,0.1240810006856918,-6.007226943969727
CNHVTIQFJGRZJK-UHFFFAOYSA-N,CNHVTIQFJGRZJK,O=C(Nc1ccccc1-c1ccccc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.388524532318115,0.2402403056621551,3.7730793952941895,4.5487446784973145,1.784868240356445,1.1500788927078247,1.0,1.0,0.5600000023841858,1.0,1.886832356452942,0.0,0.0,4.622974872589111,0.1647849380970001,0.0,0.7018209099769592,0.0,0.0,10.0,27.0,2.0,0.0,0.0,0.1234120652079582,-6.388524532318115
CNROPYCGZCFWJI-UHFFFAOYSA-O,CNROPYCGZCFWJI,CC1CN(c2ccc([N+](=O)[O-])cc2Cl)CC[NH2+]1,geom_drugs,True,batch5,-7.442317962646484,0.3619061112403869,0.460325539112091,1.2871341705322266,3.105820894241333,0.8041290044784546,1.0,1.0,0.9411764740943908,0.0,2.2833516597747803,0.0,0.0726149752736091,4.842754364013672,0.3034703433513641,0.1425697803497314,1.0,0.0,0.0,2.0,21.0,4.0,1.0,0.039866667240858,0.167213961482048,-7.442317962646484
CNXBWQVOWLRYBI-UHFFFAOYSA-N,CNXBWQVOWLRYBI,S=C(NCc1ccco1)Nc1cc(Cl)c(Cl)cc1Cl,geom_drugs,True,batch5,-5.191198825836182,0.238211452960968,4.144816875457764,5.320232391357422,2.138873338699341,0.9042867422103882,0.8906340003013611,0.5722878575325012,0.5263158082962036,1.0,1.9968767166137695,0.0,0.0,4.355185031890869,0.2492554783821106,0.0,0.7389153242111206,0.0,0.0,3.0,10.0,3.0,2.0,0.0,0.1659552454948425,-5.191198825836182
COEBCCQVOQWFHX-UHFFFAOYSA-N,COEBCCQVOQWFHX,O=C(CN1CCCCC1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch5,-6.222930431365967,0.3013494908809662,0.9700216054916382,2.0935497283935547,3.380810022354126,0.8856200575828552,1.0,1.0,0.7777777910232544,0.0,2.2629458904266357,0.0,0.0415827520191669,4.337167263031006,0.0,0.1149066314101219,0.0919666439294815,0.0,0.0,2.0,19.0,3.0,2.0,0.0,0.1263873279094696,-6.222930431365967
COEQDPOCRAOXBX-UHFFFAOYSA-N,COEQDPOCRAOXBX,Cc1cc(C)c(C)c(S(=O)(=O)N2CCCN(C)CC2)c1C,geom_drugs,True,batch5,-4.3704328536987305,0.2756901085376739,3.6811695098876953,4.693941116333008,1.9304986000061035,1.0697060823440552,1.0,0.927359104156494,0.5714285969734192,0.0,2.235912084579468,0.0,0.0537886582314968,2.3275601863861084,0.0,0.1301252692937851,0.3289329707622528,0.0,0.0,8.0,21.0,3.0,1.0,0.0,0.1194057613611221,-4.3704328536987305
COLCVOUAUDMNSS-UHFFFAOYSA-N,COLCVOUAUDMNSS,Cc1ccccc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,-5.782823085784912,0.2800656855106354,3.1112306118011475,4.40846586227417,2.4355523586273193,0.8500358462333679,1.0,0.995836079120636,0.6190476417541504,2.0,2.0205891132354736,0.0,0.0004780069866683,6.306361675262451,0.1951117515563964,0.0106694838032126,0.3890427649021148,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1776521503925323,-5.782823085784912
COMNCFILOCXRLL-YRNVUSSQSA-N,COMNCFILOCXRLL,COc1ccc(/C=C2\C(=O)NCC(=O)N2C)cc1,geom_drugs,True,batch5,-7.280743598937988,0.3239909708499908,1.401944875717163,1.2224591970443726,2.5572938919067383,0.7975913882255554,1.0,0.9929835200309752,0.8333333134651184,1.0,1.7273608446121216,0.0,0.0,2.5963990688323975,0.4320129156112671,0.0,0.8542169332504272,0.0,0.0,3.0,18.0,4.0,2.0,0.0,0.1506657898426056,-7.280743598937988
COOCBOGUOCCDNY-OQLLNIDSSA-N,COOCBOGUOCCDNY,O=C(N/N=C/c1ccccn1)c1cccnc1,geom_drugs,True,batch5,-5.5821213722229,0.3907071053981781,1.5482876300811768,2.65759801864624,3.268930673599243,0.7257921099662781,1.0,0.7457547783851624,0.7058823704719543,0.0,2.2001254558563232,0.0,0.0,3.8280394077301025,0.0,0.0,0.704882800579071,0.0,0.0,0.0,13.0,4.0,0.0,0.0965333357453346,0.1420349925756454,-5.5821213722229
CORIXAPZCMJBHG-UHFFFAOYSA-N,CORIXAPZCMJBHG,CCn1cc(CNC(=O)c2ccc(C)s2)cn1,geom_drugs,True,batch5,-5.336483001708984,0.3247962892055511,0.7051180601119995,2.012801170349121,3.3400580883026123,0.8103799223899841,1.0,0.8195165395736694,0.8235294222831726,0.0,2.186034917831421,0.0,0.0,1.862670660018921,0.2771413624286651,0.0,0.771586537361145,0.0,0.0,1.0,15.0,4.0,1.0,0.0,0.1246476471424102,-5.336483001708984
CPCXLCCZESBBBZ-UHFFFAOYSA-N,CPCXLCCZESBBBZ,Cc1ccc(S(=O)(=O)Nc2ncccn2)cc1,geom_drugs,True,batch5,-3.5951027870178223,0.3311673104763031,3.307507038116455,2.931060314178467,2.7920432090759277,0.7509104013442993,0.8823896646499634,0.47258260846138,0.6470588445663452,1.0,1.8667970895767212,0.0,0.0,3.043588876724243,0.6579173803329468,0.0,0.6767540574073792,1.0,0.5258663892745972,5.0,9.0,5.0,0.0,0.1991666704416275,0.1474903523921966,-3.5951027870178223
CPEXOJPJKDYPDN-UHFFFAOYSA-N,CPEXOJPJKDYPDN,Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(=O)[nH]1,geom_drugs,True,batch5,-3.7910702228546143,0.2886438965797424,4.171903133392334,3.934293746948242,0.6893453001976013,0.8132186532020569,0.8632792830467224,0.7198113203048706,0.5555555820465088,0.0,2.254708766937256,0.0,0.0,4.774542331695557,0.4655126929283142,0.0,1.0,0.0,0.0,2.0,12.0,1.0,1.0,0.029166666790843,0.1220093294978141,-3.7910702228546143
CPHJFOQNOWEJIZ-UHFFFAOYSA-N,CPHJFOQNOWEJIZ,Cn1ccnc1SCC(=O)c1ccc(Br)cc1,geom_drugs,True,batch5,-5.416271209716797,0.3430956304073334,1.6598206758499146,1.2626982927322388,2.599107027053833,0.8184086084365845,1.0,0.94516521692276,0.8235294222831726,0.0,2.2220396995544434,0.0,0.0529067628085613,3.845937013626098,0.0,0.1174469739198684,0.501125156879425,0.0,0.0,6.0,18.0,3.0,0.0,0.0,0.1316136568784713,-5.416271209716797
CPIDUGMDWOKSSY-UHFFFAOYSA-N,CPIDUGMDWOKSSY,CNC(=O)c1ccccc1Sc1ccccc1C#N,geom_drugs,True,batch5,-4.277665138244629,0.216146320104599,4.819083213806152,4.48209285736084,0.2293819189071655,0.8635125160217285,0.7336087822914124,0.6460495591163635,0.4210526347160339,1.0,2.032114028930664,0.0,0.0,6.898420333862305,0.4436933994293213,0.0,0.6779294610023499,0.0,0.0,4.0,11.0,0.0,1.0,0.0,0.3097460865974426,-4.277665138244629
CPSPVHIAPFLPCU-OQLLNIDSSA-N,CPSPVHIAPFLPCU,O=C(N/N=C/c1cccc(Cl)c1)C1CCCC1,geom_drugs,True,batch5,-5.487971782684326,0.2828675508499145,3.4690327644348145,4.186973571777344,2.1025454998016357,0.8140788674354553,0.8825435638427734,0.7336087822914124,0.5882353186607361,1.0,1.8686482906341553,0.0,0.0,6.126424312591553,0.2166159152984619,0.0,0.5834084153175354,0.0,0.0,4.0,13.0,2.0,0.0,0.0,0.1572999656200409,-5.487971782684326
CPWDRGYZLFDKIL-UHFFFAOYSA-N,CPWDRGYZLFDKIL,CC1CN(C(=S)NC(=O)c2ccccc2)CC(C)O1,geom_drugs,True,batch5,-4.166707515716553,0.2726821303367615,4.198036193847656,5.441291809082031,2.0880627632141113,0.9129748940467834,1.0,0.8276538848876953,0.5789473652839661,0.0,2.152489185333252,0.0,0.0,6.6858696937561035,0.1374330669641494,0.0,0.7240859270095825,0.0,0.0,9.0,19.0,3.0,1.0,0.0,0.1581014543771743,-4.166707515716553
CPYLUQVAKZRUPV-UHFFFAOYSA-N,CPYLUQVAKZRUPV,COc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1Cl,geom_drugs,True,batch5,-5.708269119262695,0.28801429271698,3.553236484527588,4.4689412117004395,2.379418134689331,0.8533906936645508,1.0,0.8333140015602112,0.6000000238418579,1.0,2.033468246459961,0.0,0.0,5.0956573486328125,0.2212521433830261,0.0,0.7490273118019104,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.158366397023201,-5.708269119262695
CQINXWYVIOMBEI-UHFFFAOYSA-N,CQINXWYVIOMBEI,O=c1c2c[nH]c3ccccc3c-2nn1-c1ccc(Cl)cc1,geom_drugs,True,batch5,-5.363087177276611,0.2766649723052978,1.8086042404174805,3.175464868545532,2.571751594543457,0.8763010501861572,1.0,1.0,0.8571428656578064,1.0,2.070120334625244,0.0,0.0,3.669647693634033,0.0,0.0,0.189600259065628,0.0,0.0,5.0,19.0,4.0,1.0,0.0,0.1704821735620498,-5.363087177276611
CQNPXCUJWMTUQT-UHFFFAOYSA-N,CQNPXCUJWMTUQT,CC(C)(C)NC(=S)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch5,-6.229227066040039,0.2598054409027099,2.8646352291107178,4.045387268066406,2.68933629989624,0.8754121661186218,0.9709548354148864,0.7716982960700989,0.6111111044883728,2.0,1.9250195026397705,0.0,0.0,2.353334426879883,0.5311689376831055,0.0,0.5591254234313965,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.1513171195983886,-6.229227066040039
CQOQDQWUFQDJMK-SSTWWWIQSA-N,CQOQDQWUFQDJMK,COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,geom_drugs,True,batch5,-6.585275650024414,0.2421118468046188,2.597714900970459,3.782277822494507,2.466369152069092,1.0525304079055786,1.0,1.0,0.6818181872367859,1.0,2.0115959644317627,0.0,0.0,7.8949294090271,0.3473601043224334,0.0,0.7812286019325256,1.0,0.9925708174705504,13.0,32.0,1.0,1.0,0.0,0.1766682714223861,-6.585275650024414
CQSNFIPYXCPYRW-UHFFFAOYSA-N,CQSNFIPYXCPYRW,Cc1cc(SCc2ccc(C(F)(F)F)cc2)nc(=O)[nH]1,geom_drugs,True,batch5,-5.437060832977295,0.2905090451240539,0.3866777420043945,1.8384891748428345,3.3686330318450928,0.8594982028007507,1.0,0.8454599976539612,0.550000011920929,1.0,2.019383668899536,0.0,0.0127186300233006,2.439181327819824,0.0,0.029397988691926,0.8316754102706909,0.0,0.0,2.0,16.0,1.0,1.0,0.0,0.1080353260040283,-5.437060832977295
CRPWYDODWVNEQQ-UHFFFAOYSA-N,CRPWYDODWVNEQQ,O=C(Nc1ccc2c(c1)OCO2)Oc1ccccc1,geom_drugs,True,batch5,-4.723981857299805,0.3522715866565704,2.600820779800415,4.023914813995361,2.266648292541504,0.7867240309715271,1.0,0.8195165395736694,0.6315789222717285,0.0,2.19852614402771,0.0,0.0224713329225778,3.4598257541656494,0.0,0.0457076169550418,0.7728468775749207,0.0,0.0,8.0,15.0,3.0,1.0,0.0,0.2028604298830032,-4.723981857299805
CRSUXGMDTIWRLF-UHFFFAOYSA-N,CRSUXGMDTIWRLF,Cc1[nH]c2ccccc2c1C(=O)CN1CCSCC1,geom_drugs,True,batch5,-6.111292362213135,0.2747018337249756,0.4778739511966705,1.3412411212921145,3.21030855178833,0.9067813754081726,1.0,1.0,1.0,0.0,2.129956007003784,0.0,0.0,1.805603265762329,0.236242190003395,0.0,0.6465912461280823,0.0,0.0,5.0,27.0,3.0,1.0,0.0,0.1554621160030365,-6.111292362213135
CRWUIWIYBHVTQV-UHFFFAOYSA-N,CRWUIWIYBHVTQV,O=S(=O)(Cc1ccccc1)N1CCCCCC1,geom_drugs,True,batch5,-5.822474956512451,0.30069699883461,0.7293325066566467,1.310785174369812,2.9955735206604004,0.8485161066055298,1.0,1.0,0.8823529481887817,0.0,2.3967926502227783,0.0,0.0,1.726143479347229,0.336413562297821,0.0,1.0,0.0,0.0,3.0,22.0,3.0,0.0,0.0,0.1995879858732223,-5.822474956512451
CRYOZOXBDDLJDR-UHFFFAOYSA-N,CRYOZOXBDDLJDR,CCOc1ccc(C(=S)N2CCN(C)CC2)cc1,geom_drugs,True,batch5,-4.882792949676514,0.2748339772224426,3.022602081298828,3.935431957244873,1.8466473817825315,0.9067527055740356,1.0,1.0,0.7222222089767456,0.0,2.3003334999084473,0.0,0.0002721997734624,7.901210308074951,0.1283398568630218,0.1366295367479324,0.2553466558456421,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1582520753145218,-4.882792949676514
CRZIGQCEMAYOOD-UHFFFAOYSA-N,CRZIGQCEMAYOOD,CC1CC(C)CN(C(=O)Nc2ccc(Br)cc2)C1,geom_drugs,True,batch5,-5.217377185821533,0.2935252785682678,1.5117689371109009,3.0535221099853516,2.453531265258789,0.9067240357398988,1.0,1.0,0.8333333134651184,0.0,2.3551595211029053,0.0,0.0417869724333286,3.536881685256958,0.3225812911987304,0.042989544570446,0.8344898223876953,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1383059322834015,-5.217377185821533
CSDMWCAJQVLNRG-UHFFFAOYSA-N,CSDMWCAJQVLNRG,CC(C)c1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1,geom_drugs,True,batch5,-7.234919548034668,0.2357569336891174,2.994906425476074,3.685739517211914,1.7093011140823364,0.9995698928833008,1.0,1.0,0.6666666865348816,2.0,1.6385060548782349,0.0,0.0,5.509943008422852,0.0,0.0,0.96539306640625,0.0,0.0,5.0,24.0,1.0,2.0,0.0,0.2031628638505935,-7.234919548034668
CSJVNRFDBUOBAF-UHFFFAOYSA-N,CSJVNRFDBUOBAF,Cc1ccc(NC(=S)N2CCC(c3ccccc3)C2)c(Cl)c1,geom_drugs,True,batch5,-5.341031551361084,0.2416728883981704,4.5783915519714355,4.2666707038879395,1.0842188596725464,1.0639712810516355,1.0,1.0,0.5,1.0,1.9903979301452637,0.0,0.0,5.578753471374512,0.3520756661891937,0.0,0.6256387829780579,0.0,0.0,6.0,21.0,1.0,2.0,0.0,0.1301879286766052,-5.341031551361084
CSLKZFBKAQMDPY-UHFFFAOYSA-P,CSLKZFBKAQMDPY,Cn1c[n+](C)cc1-c1ccc(/C([NH3+])=N/O)cc1,geom_drugs,True,batch5,-6.511037349700928,0.3826209902763366,0.5682147741317749,2.300330877304077,2.9610016345977783,0.7871828079223633,1.0,1.0,0.8823529481887817,1.0,1.959070920944214,0.0,0.1129158958792686,4.582694053649902,0.7886546850204468,0.1821087598800659,0.4975292682647705,0.0,0.0,5.0,19.0,4.0,2.0,0.1205333322286605,0.1477503627538681,-6.511037349700928
CSMVOZKEWSOFER-RQNOJGIXSA-N,CSMVOZKEWSOFER,CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12,geom_drugs,True,batch5,-5.707337856292725,0.2525961101055145,2.7751526832580566,4.058969974517822,2.500549077987671,1.2776774168014526,1.0,1.0,0.6071428656578064,1.0,2.0570919513702393,0.0,0.0279749277979135,2.5429883003234863,0.0441313572227954,0.0623255781829357,0.1406580209732055,0.0,0.0,12.0,32.0,2.0,2.0,0.0,0.240824669599533,-5.707337856292725
CSPCZTUJVYOVLE-UHFFFAOYSA-N,CSPCZTUJVYOVLE,Cc1ccc2[nH]c(=O)c(N3CCOCC3)c(-c3ccccc3)c2c1,geom_drugs,True,batch5,-5.112780570983887,0.2117480784654617,5.264781951904297,5.1028361320495605,0.7008832097053528,1.0693906545639038,0.8810122013092041,0.8195165395736694,0.4166666567325592,1.0,1.741593599319458,0.0,0.0,4.896205425262451,0.5269429087638855,0.0,0.6535003781318665,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.1773446649312973,-5.112780570983887
CTCFLUQNKNIBFD-XGICHPGQSA-N,CTCFLUQNKNIBFD,COc1cc2c(cc1OC)/C(=C/C#N)NC(C)(C)C2,geom_drugs,True,batch5,-5.377065181732178,0.2806286811828613,3.228624105453491,4.256601333618164,2.1181447505950928,0.8905806541442871,1.0,1.0,0.6842105388641357,0.0,2.1759519577026367,0.0,0.0,2.1508331298828125,0.0,0.0,0.40922412276268,0.0,0.0,8.0,20.0,2.0,2.0,0.0,0.1479231715202331,-5.377065181732178
CTHWWNOHSNCVQW-DAXSKMNVSA-N,CTHWWNOHSNCVQW,Cc1cc(N2CCCC2)c(F)cc1/C=C\[N+](=O)[O-],geom_drugs,True,batch5,-5.590233325958252,0.3265914022922516,2.581714868545532,3.735276937484741,2.0356485843658447,0.8078279495239258,1.0,1.0,0.6666666865348816,0.0,2.179283618927002,0.0,0.0,6.4981689453125,0.3034335970878601,0.0,0.7983832359313965,0.0,0.0,6.0,21.0,1.0,1.0,0.0,0.1803425848484039,-5.590233325958252
CTNHJYTWFQEUQJ-OQLLNIDSSA-N,CTNHJYTWFQEUQJ,Cc1cccc(C(=O)N/N=C/c2ccc[nH]2)c1,geom_drugs,True,batch5,-5.311006546020508,0.3511784374713897,0.7584137916564941,1.4201531410217283,2.7884533405303955,0.7625519633293152,1.0,0.8932783007621765,0.8235294222831726,1.0,1.9660391807556152,0.0,0.0,2.017551898956299,0.166156068444252,0.0,0.7198177576065063,1.0,0.9885765314102172,4.0,16.0,4.0,1.0,0.0,0.1415895074605941,-5.311006546020508
CTSKFMRSRFSGHX-UHFFFAOYSA-N,CTSKFMRSRFSGHX,Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)o1,geom_drugs,True,batch5,-4.586816787719727,0.2403833866119384,4.5031418800354,5.157159328460693,1.4930367469787598,0.8426666855812073,0.7853756546974182,0.7238799929618835,0.4210526347160339,1.0,1.8903603553771973,0.0,0.0,7.601784706115723,0.1349080204963684,0.0,0.3538429141044616,0.0,0.0,2.0,15.0,1.0,1.0,0.0659999996423721,0.1980826556682586,-4.586816787719727
CUCPWXTXNJFRPN-UHFFFAOYSA-N,CUCPWXTXNJFRPN,S=C(NC1CCCCC1)N1CCc2[nH]c3ccccc3c2C1,geom_drugs,True,batch5,-6.022128582000732,0.241972416639328,4.422595977783203,5.180838108062744,2.7847390174865723,1.0559139251708984,1.0,0.9929835200309752,0.5454545617103577,1.0,2.0744705200195312,0.0,0.0,6.704048156738281,0.2196463197469711,0.0,0.2372764497995376,0.0,0.0,4.0,18.0,1.0,2.0,0.0,0.1515810638666153,-6.022128582000732
CUHMHWUQGHAIKF-UHFFFAOYSA-O,CUHMHWUQGHAIKF,CC[NH+](CC)CCCSc1nc2ccccc2s1,geom_drugs,True,batch5,-5.685738563537598,0.3033841550350189,0.8747129440307617,1.2099665403366089,2.753469944000244,0.9449175596237184,1.0,1.0,0.8888888955116272,1.0,2.0902295112609863,0.0,0.109255813062191,3.781927585601806,0.808349609375,0.1189082190394401,0.6072455048561096,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.1645835191011428,-5.685738563537598
CUJKQTPICAPGOY-UHFFFAOYSA-N,CUJKQTPICAPGOY,CC(=O)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch5,-6.6252007484436035,0.273737221956253,3.1889054775238037,3.7207770347595215,1.7935985326766968,0.8843297362327576,1.0,1.0,0.6499999761581421,1.0,1.7703416347503662,0.0,0.001249335356988,6.119997501373291,0.5383378267288208,0.0105297891423106,0.7396467924118042,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.1909731477499008,-6.6252007484436035
CUQHRZVPRFEOIS-UHFFFAOYSA-N,CUQHRZVPRFEOIS,CCc1cccc(CC)c1NC(=S)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch5,-3.5339787006378174,0.2156301736831665,5.37928581237793,4.537652492523193,-0.5054002404212952,1.0959426164627075,0.8591373562812805,0.7716982960700989,0.409090906381607,0.0,2.2055163383483887,0.0,0.0,5.511948108673096,0.4091812670230865,0.0,0.730338454246521,0.0,0.0,6.0,15.0,1.0,2.0,0.0,0.14631949365139,-3.5339787006378174
CUTCXQCLJXTUNX-UHFFFAOYSA-N,CUTCXQCLJXTUNX,CCC(C)c1ccccc1NC(=O)C1CCCO1,geom_drugs,True,batch5,-4.561041355133057,0.2819927036762237,3.283263921737671,3.627291679382324,1.4112468957901,0.8853046298027039,0.9968982934951782,0.7976417541503906,0.6111111044883728,0.0,2.300100326538086,0.0,0.0,3.0815975666046143,0.5291290283203125,0.0,0.5651424527168274,0.0,0.0,8.0,16.0,3.0,2.0,0.0,0.133558839559555,-4.561041355133057
CUTDWSZZFNSWOR-UHFFFAOYSA-N,CUTDWSZZFNSWOR,O=S(=O)(Cc1c(F)cccc1Cl)c1ncn[nH]1,geom_drugs,True,batch5,-5.028735637664795,0.3868292272090912,0.8068984150886536,1.485512375831604,3.1616392135620117,0.730695366859436,1.0,0.9318031668663024,0.9411764740943908,0.0,2.481172800064087,0.0,0.0,2.718900442123413,0.6135632991790771,0.0,0.8270373940467834,0.0,0.0,5.0,16.0,4.0,0.0,0.2094666659832,0.2214411199092865,-5.028735637664795
CUXOHEUWKLHJRR-SDQBBNPISA-N,CUXOHEUWKLHJRR,Cc1cccc(/C=N\NC(=O)c2csnn2)c1,geom_drugs,True,batch5,-5.213167190551758,0.353598415851593,3.704511404037475,3.680471420288086,1.3048511743545532,0.7553834915161133,0.9465764760971068,0.7976417541503906,0.5882353186607361,0.0,2.3829543590545654,0.0,0.0,5.072371006011963,0.548228919506073,0.0,0.6296378374099731,0.0,0.0,5.0,16.0,2.0,0.0,0.0482666678726673,0.1799112111330032,-5.213167190551758
CUYLJVJMQPPTOS-UHFFFAOYSA-N,CUYLJVJMQPPTOS,COc1cccc(CN2C[Si](C)(C)O[Si](C)(C)C2)c1,geom_drugs,True,batch5,-5.292513847351074,0.296569675207138,1.9465904235839844,3.3571176528930664,2.273505210876465,1.064143419265747,1.0,1.0,0.7368420958518982,0.0,2.2328860759735107,0.0,0.0997837781906127,2.8252384662628174,0.7118780612945557,0.1033495813608169,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.1407080143690109,-5.292513847351074
CUYRWAZJMNJTTR-UHFFFAOYSA-N,CUYRWAZJMNJTTR,O=C(NCCO)c1cc2ccccc2c(=O)s1,geom_drugs,True,batch5,-5.317049980163574,0.359874278306961,2.6076152324676514,3.7292985916137695,2.02054762840271,0.7517706155776978,1.0,0.8195165395736694,0.7647058963775635,1.0,2.0132479667663574,0.0,0.0,2.603872537612915,0.8739201426506042,0.0,1.0,1.0,0.3902362585067749,5.0,15.0,3.0,2.0,0.0799999982118606,0.2042533904314041,-5.317049980163574
CVDUBEHDASAATI-UHFFFAOYSA-N,CVDUBEHDASAATI,COc1ccc(Cl)cc1NC(=O)c1cc(C)no1,geom_drugs,True,batch5,-4.803166389465332,0.3275966942310333,3.2614715099334717,3.881091356277466,1.8841315507888792,0.7927455306053162,1.0,0.7198113203048706,0.7222222089767456,1.0,1.9573938846588137,0.0,0.0,3.4014904499053955,0.0,0.0,0.1461530476808548,0.0,0.0,5.0,13.0,5.0,3.0,0.0726666674017906,0.1935932040214538,-4.803166389465332
CWEIRPJFVUMMHX-NTUHNPAUSA-N,CWEIRPJFVUMMHX,CCOC(=O)c1c(/N=C/N(C)C)sc(C)c1C,geom_drugs,True,batch5,-5.125947952270508,0.3087559938430786,2.2793076038360596,1.6842896938323977,2.102947473526001,0.8556559085845947,1.0,0.7716982960700989,0.7058823704719543,1.0,1.8260186910629272,0.0,0.0487920269370079,1.653839945793152,0.7972234487533569,0.0886964276432991,0.6123205423355103,0.0,0.0,5.0,14.0,3.0,1.0,0.0,0.7952688932418823,-5.125947952270508
CWINRPKWTQFSKW-UKMMHFJQSA-N,CWINRPKWTQFSKW,C[C@]12CCC3C(CC[C@H]4CC(O)CC[C@]34C)C1CC/C2=N/O,geom_drugs,True,batch5,-6.159979343414307,0.2565752267837524,2.3693695068359375,1.9263449907302856,2.261422634124756,1.1124874353408811,1.0,1.0,0.7272727489471436,0.0,2.23503041267395,0.0,0.0133142611011862,5.7610931396484375,0.7155117392539978,0.0686235129833221,0.777670681476593,0.0,0.0,16.0,36.0,1.0,1.0,0.0,0.1659143716096878,-6.159979343414307
CWXMOCQAMHHYFD-UHFFFAOYSA-N,CWXMOCQAMHHYFD,O=C(CCc1ccccc1)Nc1c(F)cccc1F,geom_drugs,True,batch5,-5.217674732208252,0.3151517808437347,2.2721855640411377,3.5332705974578857,2.954988479614258,0.824659526348114,1.0,1.0,0.7368420958518982,0.0,2.4239091873168945,0.0,0.0,4.03087043762207,0.0,0.0,0.5053576827049255,0.0,0.0,8.0,21.0,2.0,0.0,0.0,0.1504274010658264,-5.217674732208252
CXBCJNQNUZOTQH-UHFFFAOYSA-N,CXBCJNQNUZOTQH,O=C(Cc1ccc(F)cc1)c1ccc(O)cc1O,geom_drugs,True,batch5,-6.112297534942627,0.3513396680355072,0.6105958819389343,2.1295881271362305,3.3342032432556152,0.7623512744903564,1.0,1.0,0.9444444179534912,1.0,2.030763626098633,0.0,0.0,2.2339742183685303,0.1713173389434814,0.0,0.8891534209251404,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.1748804599046707,-6.112297534942627
CXFHNGQUKAQGTG-ZDUSSCGKSA-N,CXFHNGQUKAQGTG,CCN1C(=S)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C,geom_drugs,True,batch5,-4.896164417266846,0.2488991469144821,4.7718915939331055,5.050027847290039,0.9082587957382202,0.950594961643219,0.9822487831115724,0.7457547783851624,0.550000011920929,1.0,1.977967619895935,0.0,0.0006943321204744,6.907565116882324,0.1202527284622192,0.043157335370779,0.4500519931316376,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.1424335688352584,-4.896164417266846
CXMVISKUGWXAFS-UHFFFAOYSA-N,CXMVISKUGWXAFS,COc1ccc(NC(=O)c2cc(C)on2)cc1,geom_drugs,True,batch5,-4.730380535125732,0.355446457862854,2.943803310394287,4.114230155944824,1.9971328973770144,0.7407885193824768,0.9068017601966858,0.6460495591163635,0.6470588445663452,0.0,2.2972965240478516,0.0,0.0,3.436203718185425,0.0,0.0,0.4670861363410949,0.0,0.0,2.0,12.0,4.0,1.0,0.0581333339214324,0.1267919242382049,-4.730380535125732
CXQBGRCKZAIJLA-UHFFFAOYSA-N,CXQBGRCKZAIJLA,CC(C)COC(=O)c1cc(=O)[nH]c2ccccc12,geom_drugs,True,batch5,-4.324554443359375,0.3117402493953705,3.896406650543213,2.933044672012329,1.6713128089904783,0.813763439655304,0.887584388256073,0.7757669687271118,0.5,0.0,2.3310797214508057,0.0,0.0386568158864975,2.2565813064575195,0.5578904747962952,0.0482904016971588,0.750518262386322,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.1143582090735435,-4.324554443359375
CXUQOYKAJBBLPQ-UUILKARUSA-N,CXUQOYKAJBBLPQ,O=C1CSC(=S)N1/N=C/c1cc(Br)ccc1O,geom_drugs,True,batch5,-5.1190900802612305,0.2638176679611206,4.248215675354004,3.647690296173096,2.9421370029449463,0.786810040473938,0.7268958687782288,0.3728773891925812,0.529411792755127,1.0,1.874300837516785,0.0,0.0,5.2448883056640625,0.7038499712944031,0.0,0.8878704309463501,0.0,0.0,2.0,7.0,3.0,1.0,0.0,0.1518661975860595,-5.1190900802612305
CXVCOIDGWFPMBV-UHFFFAOYSA-N,CXVCOIDGWFPMBV,CCC1(Cc2ccccc2)NC(=O)c2ccccc2O1,geom_drugs,True,batch5,-6.350503444671631,0.2660118341445923,2.8489065170288086,2.0562262535095215,2.048856258392334,0.9029677510261536,1.0,1.0,0.699999988079071,1.0,1.7590361833572388,0.0,0.0,4.545070171356201,0.6008384823799133,0.0,0.2579017281532287,0.0,0.0,12.0,25.0,2.0,2.0,0.0,0.1517207026481628,-6.350503444671631
CXXKVJPRVGCXGD-UHFFFAOYSA-N,CXXKVJPRVGCXGD,Cc1cc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)no1,geom_drugs,True,batch5,-5.466592788696289,0.3455044031143188,2.0587189197540283,3.3792166709899902,2.117501974105835,0.7861505150794983,1.0,0.824425995349884,0.75,0.0,2.157135486602783,0.0,0.0064576570875942,1.8158248662948608,0.0,0.0208509396761655,0.7853014469146729,0.0,0.0,5.0,14.0,3.0,1.0,0.0715999975800514,0.488443523645401,-5.466592788696289
CXXRBJFSYZCZHG-UHFFFAOYSA-N,CXXRBJFSYZCZHG,CSc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1,geom_drugs,True,batch5,-4.960671901702881,0.2799383401870727,3.5215752124786377,3.9213907718658447,1.2030367851257324,0.869247317314148,1.0,0.7704821825027466,0.6315789222717285,1.0,1.9768208265304563,0.0,0.0,4.953676223754883,0.2416899055242538,0.0,0.588213324546814,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.1473591029644012,-4.960671901702881
CXYPCDAMGYSEGZ-UHFFFAOYSA-N,CXYPCDAMGYSEGZ,CN(C)c1nccc(Nc2ccccc2)c1C#N,geom_drugs,True,batch5,-6.035155296325684,0.3116416931152344,2.5307300090789795,3.866074562072754,2.4189529418945312,0.8149390816688538,1.0,1.0,0.7777777910232544,1.0,2.0517308712005615,0.0,0.0,3.190751314163208,0.5783188939094543,0.0,1.0,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.2752766013145447,-6.035155296325684
CYDVWTRMIJXEDE-UHFFFAOYSA-N,CYDVWTRMIJXEDE,COc1ccc(NC(=S)Nc2ccccc2)cn1,geom_drugs,True,batch5,-5.155585765838623,0.2881876230239868,3.0250275135040283,4.184616565704346,2.7507436275482178,0.8217061161994934,0.9643957614898682,0.6719930768013,0.6111111044883728,2.0,2.027287244796753,0.0,0.0,1.578848123550415,0.5576751232147217,0.0,1.0,0.0,0.0,3.0,13.0,3.0,2.0,0.0,0.3838882148265838,-5.155585765838623
CZBNTZFANNKUDR-UHFFFAOYSA-N,CZBNTZFANNKUDR,Cc1cccc(N(Cc2ccccc2F)S(C)(=O)=O)c1,geom_drugs,True,batch5,-5.768098831176758,0.2695292532444,1.7786142826080322,1.3058565855026243,2.082040309906006,0.923555552959442,1.0,1.0,0.8500000238418579,0.0,2.2622151374816895,0.0,0.0,2.232917547225952,0.3168663382530212,0.0,0.7805368304252625,0.0,0.0,12.0,24.0,3.0,0.0,0.0,0.7452406883239746,-5.768098831176758
CZHLUSHSTNMXMO-UHFFFAOYSA-N,CZHLUSHSTNMXMO,CN1CCN(c2nc(-c3ccccc3Cl)nc3ccccc23)CC1,geom_drugs,True,batch5,-5.569662570953369,0.251084566116333,3.8558382987976074,4.375406742095947,1.797860026359558,1.0873692035675049,1.0,1.0,0.5833333134651184,0.0,2.1971325874328613,0.0,0.0001432781136827,8.171942710876465,0.0,0.1384117156267166,0.5168179273605347,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1987364739179611,-5.569662570953369
CZOVGLXIEJLQCK-UHFFFAOYSA-N,CZOVGLXIEJLQCK,O=C1CCCC(O)=C1C=Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-6.217660427093506,0.3067307472229004,2.687737464904785,3.857229709625244,2.7319557666778564,0.8381361961364746,1.0,0.94516521692276,0.6499999761581421,0.0,2.383776903152466,0.0,2.468409547873307e-05,7.863510608673096,0.0,0.0113433692604303,0.5373343825340271,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.1103841513395309,-6.217660427093506
CZQHHVNHHHRRDU-UHFFFAOYSA-N,CZQHHVNHHHRRDU,O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,geom_drugs,True,batch5,-4.1798095703125,0.2279352247714996,4.728649139404297,3.598732233047486,1.4948132038116455,0.9963871240615844,0.8493748307228088,0.676061749458313,0.3913043439388275,1.0,1.8052457571029663,0.0,0.0433359928429126,2.6442649364471436,0.6990861892700195,0.0468145422637462,0.66379314661026,0.0,0.0,4.0,14.0,3.0,3.0,0.0,0.2671600580215454,-4.1798095703125
CZQYJAVKKZOKOE-UHFFFAOYSA-N,CZQYJAVKKZOKOE,N#CC1=C(N)Oc2cc3ccccc3cc2C1c1cccs1,geom_drugs,True,batch5,-5.94674825668335,0.2649266421794891,3.744859218597412,4.372534275054932,1.489554524421692,0.941734790802002,1.0,1.0,0.5909090638160706,0.0,2.3544516563415527,0.0,0.0,6.708923816680908,0.0,0.0,0.4066753089427948,0.0,0.0,5.0,18.0,1.0,0.0,0.0,0.1311436295509338,-5.94674825668335
DAHAYQVNPKBZCM-UHFFFAOYSA-N,DAHAYQVNPKBZCM,Cn1cccc1CNCCc1ccccc1F,geom_drugs,True,batch5,-5.234081745147705,0.3625496327877044,2.6388893127441406,1.8596912622451784,2.220980167388916,0.8090896010398865,1.0,1.0,0.7058823704719543,0.0,2.1397855281829834,0.0,0.0818851068615913,1.833330750465393,0.8910439610481262,0.1306162029504776,1.0,0.0,0.0,12.0,22.0,2.0,2.0,0.0,0.1325363963842392,-5.234081745147705
DAIHXTLDGNWBLM-WQLSENKSSA-N,DAIHXTLDGNWBLM,COc1cccc2c1OC1(C)CC2/C(=C(\C)O)C(=O)N1,geom_drugs,True,batch5,-3.3559038639068604,0.2303454875946045,4.451828956604004,4.766174793243408,1.1863367557525637,0.8814623951911926,0.7838104963302612,0.6719930768013,0.449999988079071,0.0,2.1446406841278076,0.0,0.0,6.14932918548584,0.416273832321167,0.0,1.0,0.0,0.0,4.0,13.0,2.0,1.0,0.0519333332777023,1.0,-3.3559038639068604
DAPGCIMZLXQLQD-UHFFFAOYSA-N,DAPGCIMZLXQLQD,Cc1cccc(NS(=O)C23CC4CC(CC(C4)C2)C3)c1,geom_drugs,True,batch5,-6.5052618980407715,0.2479694187641143,2.4383249282836914,3.9491653442382817,2.306062698364258,0.9808171987533568,1.0,1.0,0.75,1.0,1.8704899549484253,0.0,0.0,2.8549325466156006,0.7468511462211609,0.0,1.0,0.0,0.0,11.0,28.0,2.0,1.0,0.0,0.2141959369182586,-6.5052618980407715
DAQORUWIEXJXFU-UHFFFAOYSA-N,DAQORUWIEXJXFU,O=C(NCc1cccnc1)Nc1ccccc1,geom_drugs,True,batch5,-5.281088829040527,0.3842381238937378,1.9412707090377808,3.180215835571289,2.7750377655029297,0.7561576962471008,1.0,0.8454599976539612,0.7647058963775635,0.0,2.2725741863250732,0.0,0.0397977977991104,3.6644020080566406,0.3241274952888489,0.0420024916529655,0.3470933437347412,0.0,0.0,5.0,16.0,4.0,1.0,0.0,0.1452191621065139,-5.281088829040527
DASFDTYINDCTLX-UHFFFAOYSA-N,DASFDTYINDCTLX,Cc1c(NC(=O)Oc2ccccc2)sc(=S)n1C,geom_drugs,True,batch5,-4.445097923278809,0.2974041104316711,3.801224708557129,4.450073719024658,2.0618786811828613,0.836215078830719,0.97819322347641,0.598231315612793,0.6111111044883728,1.0,1.810436725616455,0.0,0.0110573377460241,4.936962604522705,0.2562057673931122,0.0470166280865669,0.5940006971359253,0.0,0.0,4.0,11.0,3.0,2.0,0.0,0.2512925565242767,-4.445097923278809
DBKGQNIJZACCGX-UHFFFAOYSA-N,DBKGQNIJZACCGX,N#Cc1cccc(C#N)c1Oc1ccc(N)cc1,geom_drugs,True,batch5,-6.415508270263672,0.3519157767295837,2.282464027404785,1.7927817106246948,2.1005499362945557,0.7616344094276428,1.0,0.9889147877693176,0.8333333134651184,1.0,1.9578940868377688,0.0,0.0,2.9252822399139404,0.5699309706687927,0.0,0.862514853477478,0.0,0.0,6.0,16.0,3.0,2.0,0.2853749990463257,0.5191110968589783,-6.415508270263672
DBTMNROQPRCLJP-UHFFFAOYSA-N,DBTMNROQPRCLJP,Cc1cccc(N2CCN(Cc3ccoc3)CC2)c1C,geom_drugs,True,batch5,-6.59547758102417,0.289389044046402,2.6027019023895264,3.856525897979736,2.818988084793091,0.9649892449378968,1.0,1.0,0.699999988079071,0.0,2.1585309505462646,0.0,0.0645093396306037,4.990128993988037,0.3559801578521728,0.1437320113182068,0.601689338684082,0.0,0.0,7.0,27.0,2.0,1.0,0.0,0.167161762714386,-6.59547758102417
DBZRADSJXUDDIZ-UHFFFAOYSA-N,DBZRADSJXUDDIZ,CCCn1c(=O)c2c(c3ccccc31)OC(C)C(=O)N2,geom_drugs,True,batch5,-4.345837593078613,0.2118657827377319,4.938558101654053,3.9411985874176025,0.9670822620391846,0.8789964318275452,0.7456008791923523,0.5463443398475647,0.449999988079071,1.0,1.9752507209777832,0.0,0.0,4.639352321624756,0.6531791687011719,0.0,0.2913987338542938,0.0,0.0,2.0,10.0,3.0,2.0,0.0032999999821186,0.143465057015419,-4.345837593078613
DCHJBOSLQRMIFB-SDQBBNPISA-N,DCHJBOSLQRMIFB,Cc1ccccc1/C=N\NC(=O)c1csnn1,geom_drugs,True,batch5,-5.232800006866455,0.3681357800960541,3.0394678115844727,4.38524866104126,2.5384228229522705,0.7539211511611938,1.0,0.8714034557342529,0.6470588445663452,0.0,2.2596919536590576,0.0,0.0,5.658376693725586,0.211128368973732,0.0,0.4101963639259338,0.0,0.0,5.0,17.0,2.0,0.0,0.0482666678726673,0.1782063394784927,-5.232800006866455
DCOPUUMXTXDBNB-UHFFFAOYSA-N,DCOPUUMXTXDBNB,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,geom_drugs,True,batch5,-4.388856887817383,0.275612860918045,3.8377935886383057,3.1209654808044434,1.1390749216079712,0.8690752983093262,0.9823688864707948,0.8949297666549683,0.5789473652839661,1.0,2.0973713397979736,0.0,0.0,3.8590381145477295,0.303432822227478,0.0,0.3225740790367126,0.0,0.0,8.0,14.0,1.0,3.0,0.0,0.1331865787506103,-4.388856887817383
DCSYNYJKSKMQAK-UHFFFAOYSA-N,DCSYNYJKSKMQAK,COC(=O)c1c(NC(=O)C(C)(C)C)csc1C,geom_drugs,True,batch5,-4.617204666137695,0.3128780424594879,2.5275187492370605,1.798393726348877,1.8328187465667725,0.8378494381904602,1.0,0.6938678622245789,0.7647058963775635,1.0,2.098649263381958,0.0,0.035524696111679,2.277123212814331,0.342616856098175,0.0439544320106506,0.5738450884819031,0.0,0.0,7.0,10.0,4.0,2.0,0.0,0.1946994364261627,-4.617204666137695
DCXOGDFXYWSZPU-GORDUTHDSA-N,DCXOGDFXYWSZPU,COc1ccc(/C=C/C2=NNC(=O)CC2)cc1,geom_drugs,True,batch5,-5.309935092926025,0.3501069843769073,2.441450357437134,3.2405359745025635,2.0834248065948486,0.7690609097480774,0.9765417575836182,0.7716982960700989,0.6470588445663452,0.0,2.1675004959106445,0.0,0.0,2.216700792312622,0.6955212950706482,0.0,0.4959786534309387,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1185581237077713,-5.309935092926025
DDHBUSGSZZMBFV-UHFFFAOYSA-N,DDHBUSGSZZMBFV,CNC(=O)c1nc(C)n(-c2cc(Cl)ccc2Cl)n1,geom_drugs,True,batch5,-4.779978275299072,0.2957141101360321,3.5575733184814453,4.242274284362793,1.4967663288116455,0.8163440823554993,0.9001225829124451,0.5722878575325012,0.6111111044883728,0.0,2.179370403289795,0.0,0.0,2.75067400932312,0.0,0.0,0.3644734621047973,0.0,0.0,4.0,11.0,5.0,1.0,0.0,0.139429435133934,-4.779978275299072
DDNCQMVWWZOMLN-UHFFFAOYSA-N,DDNCQMVWWZOMLN,CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,geom_drugs,True,batch5,-2.855601072311402,0.1552501767873764,6.057120323181152,5.1352858543396,-0.7498348355293274,1.1930896043777466,0.6078400015830994,0.5463443398475647,0.2692307829856872,0.0,2.3724446296691895,0.0,0.0071324226446449,6.253360271453857,0.5219796299934387,0.0733617842197418,0.8212379217147827,0.0,0.0,3.0,10.0,1.0,3.0,0.0,0.2348518520593643,-2.855601072311402
DDOHBLJYJCOEHB-UHFFFAOYSA-N,DDOHBLJYJCOEHB,CSc1cccc(NS(=O)(=O)c2cccs2)c1,geom_drugs,True,batch5,-5.305945873260498,0.3178301453590393,1.6432634592056274,3.1953327655792236,2.5918352603912354,0.8205878138542175,1.0,0.8932783007621765,0.8823529481887817,0.0,2.2563281059265137,0.0,0.0,1.829234957695007,0.3816182315349579,0.0,1.0,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.1520403325557708,-5.305945873260498
DDQPDIJRUXOLGW-UHFFFAOYSA-N,DDQPDIJRUXOLGW,NC(=O)NOCc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch5,-6.515254974365234,0.4069833159446716,1.5002893209457395,2.9451656341552734,2.5278873443603516,0.7064372897148132,1.0,0.8320979475975037,0.8823529481887817,1.0,1.782792568206787,0.0,0.0255466885864734,2.7307486534118652,0.6651288866996765,0.0269924439489841,1.0,0.0,0.0,3.0,14.0,5.0,1.0,0.2873333394527435,0.3337332308292389,-6.515254974365234
DDVCADSEIQHMPX-UHFFFAOYSA-N,DDVCADSEIQHMPX,c1ccc2c(c1)nc1n2C2(N3CCOCC3)CCCC2C1N1CCOCC1,geom_drugs,True,batch5,-4.528942108154297,0.2019634991884231,5.37371826171875,5.1787800788879395,0.5877867937088013,1.2339497804641724,0.7690408825874329,0.6201061010360718,0.3333333432674408,1.0,1.591621994972229,0.0,0.0437263175845146,4.80342960357666,0.0128260822966694,0.1663084179162979,0.6510232090950012,0.0,0.0,3.0,11.0,2.0,0.0,0.0,0.2193780094385147,-4.528942108154297
DDWSMYWTXCCWEV-UHFFFAOYSA-N,DDWSMYWTXCCWEV,O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1,geom_drugs,True,batch5,-5.7307844161987305,0.3229230344295501,3.632016181945801,4.373253345489502,1.4728389978408811,0.8130752444267273,1.0,0.8454599976539612,0.6315789222717285,0.0,2.1379194259643555,0.0,0.0,5.683762550354004,0.2821787297725677,0.0,0.4934989511966705,0.0,0.0,5.0,16.0,3.0,3.0,0.0,0.1258738040924072,-5.7307844161987305
DECNLPJMMKBZSJ-UHFFFAOYSA-N,DECNLPJMMKBZSJ,CC1CN(C(=S)Nc2ccc(Br)cc2Cl)CC(C)O1,geom_drugs,True,batch5,-5.845767498016357,0.2595897018909454,1.447060227394104,3.0468673706054688,2.476191282272339,0.969720423221588,1.0,1.0,0.7368420958518982,0.0,2.37926721572876,0.0,0.0,3.3133859634399414,0.0,0.0,0.8484395146369934,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1487674415111541,-5.845767498016357
DEGKDJCCWJESHX-UHFFFAOYSA-N,DEGKDJCCWJESHX,CC(C)C(=O)NC(Oc1ccccc1Cl)C(Cl)(Cl)Cl,geom_drugs,True,batch5,-3.994492769241333,0.210001453757286,4.2835822105407715,4.8485565185546875,1.4630736112594604,0.9695770740509032,0.8015565276145935,0.6022999882698059,0.4210526347160339,0.0,2.234182596206665,0.0,0.0,5.300973892211914,0.4698594808578491,0.0,0.7873784303665161,0.0,0.0,7.0,14.0,3.0,1.0,0.0,0.1864798814058303,-3.994492769241333
DEHQCGGEUWEXPC-UHFFFAOYSA-N,DEHQCGGEUWEXPC,COc1cccc(N2C(=O)c3cccnc3C2O)c1,geom_drugs,True,batch5,-6.980104923248291,0.3330204784870147,1.6157017946243286,3.157186269760132,2.6482162475585938,0.79891037940979,1.0,0.9670400023460388,0.7894737124443054,0.0,2.2668986320495605,0.0,0.0,1.715126395225525,0.3783242404460907,0.0,1.0,0.0,0.0,5.0,17.0,4.0,1.0,0.0354666672646999,0.1256383061408996,-6.980104923248291
DEJAANIXKYEQND-UHFFFAOYSA-N,DEJAANIXKYEQND,CCOC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F,geom_drugs,True,batch5,-5.654513835906982,0.2737992405891418,2.455775737762451,3.5267860889434814,2.150700092315674,0.8964301347732544,1.0,1.0,0.761904776096344,1.0,2.071497917175293,0.0,0.0120460446923971,2.2783360481262207,0.0,0.0297922901809215,0.767615795135498,0.0,0.0,9.0,19.0,3.0,3.0,0.0,0.719662606716156,-5.654513835906982
DEKARAJCSHYCLR-UHFFFAOYSA-O,DEKARAJCSHYCLR,CCCCCCN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch5,-4.925037384033203,0.2532728314399719,4.54392147064209,5.274952411651611,1.5158237218856812,0.9447168707847596,0.9888547658920288,0.927359104156494,0.4736842215061188,1.0,2.0004045963287354,0.0,0.0039917840622365,5.916250705718994,0.2874474227428436,0.0504957772791385,0.3136299550533294,0.0,0.0,4.0,21.0,1.0,0.0,0.0,0.1419701129198074,-4.925037384033203
DEKOYSAXLHNHNE-UHFFFAOYSA-N,DEKOYSAXLHNHNE,Cc1ccc2nc(-c3ccccn3)c(NC3CCCC3)n2c1,geom_drugs,True,batch5,-4.994382858276367,0.2562019526958465,3.692953824996948,4.4899163246154785,1.780097246170044,0.9953548312187196,1.0,0.8195165395736694,0.5454545617103577,0.0,2.2169320583343506,0.0,0.0,4.375613212585449,0.362058162689209,0.0,1.0,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1884000152349472,-4.994382858276367
DEQFNEZUYTWTQI-UHFFFAOYSA-N,DEQFNEZUYTWTQI,O=C(Nc1ccc(Cl)cc1)OCc1cncs1,geom_drugs,True,batch5,-5.32553243637085,0.37259641289711,0.973724365234375,2.5687615871429443,2.898975610733032,0.7683441042900085,1.0,0.7935730814933777,0.8235294222831726,0.0,2.3331241607666016,0.0,0.0356749556958675,2.231733798980713,0.965626895427704,0.0450978130102157,1.0,0.0,0.0,5.0,14.0,4.0,1.0,0.0,0.165632426738739,-5.32553243637085
DEUWVTFEPJMMOH-UHFFFAOYSA-O,DEUWVTFEPJMMOH,Cc1ccc([NH2+]C2=NCC(=O)N2C2CCCC2)cc1C,geom_drugs,True,batch5,-5.062170505523682,0.2673291265964508,2.9179184436798096,3.4499073028564453,1.4669232368469238,0.9540358185768129,1.0,0.8973469734191895,0.6000000238418579,0.0,2.191467761993408,0.0,0.0110840275883674,4.9341912269592285,0.2862685322761535,0.0470168888568878,0.414230614900589,0.0,0.0,7.0,18.0,3.0,0.0,0.0,0.1642822325229644,-5.062170505523682
DEXFJISESMYBQT-UHFFFAOYSA-N,DEXFJISESMYBQT,CN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCCC1,geom_drugs,True,batch5,-6.404530048370361,0.2940146625041961,0.7771733403205872,1.4131516218185425,3.1400039196014404,0.8853333592414856,1.0,1.0,0.8333333134651184,0.0,2.251345634460449,0.0,0.0250188000500202,1.7159029245376587,0.5137205123901367,0.0433914996683597,1.0,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1520861238241195,-6.404530048370361
DFCUPGZELSRPSK-UHFFFAOYSA-N,DFCUPGZELSRPSK,Cc1cccc(NNC(=O)c2c(F)cccc2Cl)c1,geom_drugs,True,batch5,-5.665329933166504,0.282943457365036,3.741208553314209,4.537929534912109,2.8881192207336426,0.8445591330528259,1.0,0.7716982960700989,0.5789473652839661,2.0,2.006756544113159,0.0,0.0,5.393450736999512,0.1909021437168121,0.0,0.7566383481025696,0.0,0.0,5.0,15.0,3.0,0.0,0.0,0.1714115738868713,-5.665329933166504
DFJOEJYJCUNXCN-UHFFFAOYSA-N,DFJOEJYJCUNXCN,COCCCn1c(=S)[nH]c2ncccc2c1=O,geom_drugs,True,batch5,-4.317474365234375,0.3378533124923706,3.023958683013916,4.193897247314453,2.159382581710815,0.7793548107147217,1.0,0.8235852122306824,0.8235294222831726,1.0,1.7821613550186155,0.0,0.0,4.524361610412598,0.2889270782470703,0.0,0.5255247354507446,0.0,0.0,7.0,17.0,5.0,2.0,0.0,0.1281065195798874,-4.317474365234375
DFJZPYUMIBIDLO-UHFFFAOYSA-N,DFJZPYUMIBIDLO,O=C(NC1CCCCCCC1)C1=COCCO1,geom_drugs,True,batch5,-5.772491455078125,0.3057776987552643,1.712544083595276,3.07259202003479,2.4330334663391113,0.8397132754325867,1.0,1.0,0.8235294222831726,0.0,2.3258743286132812,0.0,0.0,3.4024875164031982,0.4329523742198944,0.0,0.5172575116157532,0.0,0.0,7.0,26.0,3.0,2.0,0.0,0.161707729101181,-5.772491455078125
DFOQJQLRPKSGPU-UHFFFAOYSA-N,DFOQJQLRPKSGPU,O=C(Nc1ccsc1C(=O)O)c1ccccc1Cl,geom_drugs,True,batch5,-5.011159896850586,0.3087356984615326,2.8012194633483887,3.5956568717956543,1.7498579025268557,0.7882437109947205,0.9109436273574828,0.5682191252708435,0.6666666865348816,1.0,1.956916570663452,0.0,0.0,4.0038533210754395,0.3270171284675598,0.0,0.1019395813345909,0.0,0.0,6.0,8.0,4.0,3.0,0.1066666692495346,0.2011932134628296,-5.011159896850586
DFUBOYORKWLDQL-UHFFFAOYSA-N,DFUBOYORKWLDQL,O=C(CCCc1ccccc1)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch5,-5.832167148590088,0.2639770805835724,1.5735766887664795,2.7847213745117188,2.9190027713775635,0.9619211554527284,1.0,1.0,0.7272727489471436,0.0,2.2489523887634277,0.0,0.0068686129525303,1.7653719186782837,0.4126490652561188,0.0114902816712856,0.6586183309555054,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.2936835885047912,-5.832167148590088
DFVBOFWGIVJVMO-UHFFFAOYSA-N,DFVBOFWGIVJVMO,O=c1cc(C(F)(F)F)nc(SCc2cccc3ccccc23)[nH]1,geom_drugs,True,batch5,-4.840318202972412,0.2518979012966156,2.0008649826049805,3.391702890396118,2.482325792312622,0.957075297832489,1.0,1.0,0.6086956262588501,1.0,1.981289029121399,0.0,0.0003006966144312,6.630209445953369,0.0741619169712066,0.0113939018920063,0.5923869609832764,0.0,0.0,5.0,19.0,1.0,1.0,0.0,0.4470648467540741,-4.840318202972412
DFZSQLCXLYAYBQ-UHFFFAOYSA-N,DFZSQLCXLYAYBQ,CC(C)c1ccc(NC(=O)c2cccnc2)cc1,geom_drugs,True,batch5,-5.612313270568848,0.3083690702915191,2.62869930267334,3.635333299636841,2.4229660034179688,0.8354122042655945,1.0,1.0,0.6666666865348816,0.0,2.2132766246795654,0.0,0.0,4.572054862976074,0.3175873160362243,0.0,0.8244197368621826,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1681310683488845,-5.612313270568848
DGCNMUSIEFYJII-UHFFFAOYSA-N,DGCNMUSIEFYJII,O=C(Nc1ncc2c(n1)-c1ccccc1CC2)C1CC1,geom_drugs,True,batch5,-4.461270809173584,0.2737860977649688,3.690798759460449,4.243828773498535,1.451411485671997,0.870795726776123,0.9383321404457092,0.6719930768013,0.550000011920929,0.0,2.3168561458587646,0.0,0.0,3.5746359825134277,0.3666581213474273,0.0,0.7728129625320435,0.0,0.0,2.0,13.0,4.0,0.0,0.0,0.1450570225715637,-4.461270809173584
DGCVDIUTLQKERM-UHFFFAOYSA-N,DGCVDIUTLQKERM,CCC(C)(C)NC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch5,-4.630439758300781,0.2115455120801925,4.698400974273682,5.2715067863464355,1.5433766841888428,1.023426532745361,0.8712965250015259,0.7279486656188965,0.3636363744735718,1.0,2.079512357711792,0.0,0.0,4.612067699432373,0.1970969587564468,0.0,0.5233492851257324,0.0,0.0,4.0,17.0,2.0,0.0,0.0,0.130145788192749,-4.630439758300781
DGFSMNFGFNJQLZ-UHFFFAOYSA-N,DGFSMNFGFNJQLZ,O=C(NC(CO)c1ccccc1)c1ccco1,geom_drugs,True,batch5,-5.630257606506348,0.354686439037323,2.4911911487579346,1.8553996086120603,2.302882671356201,0.7581935524940491,1.0,0.8454599976539612,0.7058823704719543,1.0,1.764940619468689,0.0,0.0,1.3946751356124878,0.6299468874931335,0.0,1.0,0.0,0.0,5.0,16.0,3.0,3.0,0.0308749992400407,0.1508157402276992,-5.630257606506348
DGJRSYWYEPBYLT-UHFFFAOYSA-N,DGJRSYWYEPBYLT,Cc1cc(C)nc(NC(=O)c2cccc(Br)c2)n1,geom_drugs,True,batch5,-4.972546577453613,0.3124602138996124,0.7078990340232849,2.217629909515381,2.8682940006256104,0.8288458585739136,1.0,1.0,0.8888888955116272,0.0,2.293675422668457,0.0,0.0,1.5855867862701416,0.4238407015800476,0.0,0.7095507383346558,0.0,0.0,2.0,17.0,4.0,0.0,0.0,0.2447275072336197,-4.972546577453613
DGNXUZXQVCKITP-UHFFFAOYSA-N,DGNXUZXQVCKITP,CCOc1cc(C(=S)N2CCOCC2)ccc1O,geom_drugs,True,batch5,-4.877133369445801,0.2927584648132324,3.2920188903808594,4.219954490661621,2.1707377433776855,0.8634838461875916,1.0,0.8973469734191895,0.6111111044883728,0.0,2.3474512100219727,0.0,0.0,2.047398090362549,0.3458828926086426,0.0,1.0,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1805300861597061,-4.877133369445801
DGSODGBDPBLAJX-PCKAHOCUSA-N,DGSODGBDPBLAJX,CC1CCC(CN2C(Nc3ccccc3)=NC[C@@H]2C)CC1,geom_drugs,True,batch5,-4.18857479095459,0.2706423997879028,3.987963914871216,4.529713153839111,1.2290422916412354,1.0534193515777588,1.0,0.8454599976539612,0.5714285969734192,0.0,2.294747829437256,0.0,0.0412622429430484,3.759477376937866,0.4248522520065307,0.0446208640933036,0.7678708434104919,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1162366867065429,-4.18857479095459
DHFLYUQFYGRMEU-UHFFFAOYSA-N,DHFLYUQFYGRMEU,O=C(Nc1ccc2ccccc2n1)C1CCCCC1,geom_drugs,True,batch5,-5.942319869995117,0.278651088476181,1.9921388626098633,3.193695545196533,2.592604160308838,0.8719713091850281,1.0,0.9929835200309752,0.7368420958518982,1.0,1.9593467712402344,0.0,0.0,4.298914909362793,0.3379190564155578,0.0,0.6078954339027405,0.0,0.0,3.0,18.0,3.0,1.0,0.0,0.1565189510583877,-5.942319869995117
DHFUDAITYRORMK-UHFFFAOYSA-N,DHFUDAITYRORMK,COc1ccc(Cl)cc1NC(=S)Nc1cccnc1,geom_drugs,True,batch5,-5.369632244110107,0.2866262793540954,0.6056775450706482,2.036574602127075,3.339607000350952,0.8763871192932129,1.0,0.9929835200309752,0.7894737124443054,0.0,2.215301990509033,0.0,0.0,2.103318691253662,0.0835194587707519,0.0,0.7929242253303528,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.3074727952480316,-5.369632244110107
DHJODGLSYSYFJH-UHFFFAOYSA-N,DHJODGLSYSYFJH,Cn1c(=O)cc(Nc2ccc(Cl)cc2)[nH]c1=O,geom_drugs,True,batch5,-6.5285162925720215,0.3745561838150024,2.9337522983551025,4.0473809242248535,1.9338152408599856,0.7426810264587402,0.9942408800125122,0.6460495591163635,0.7058823704719543,1.0,1.994821548461914,0.0,0.0195014867931604,2.5709707736968994,0.0,0.0430584028363227,0.2189335823059082,0.0,0.0,4.0,12.0,5.0,1.0,0.1148333325982093,0.1843739151954651,-6.5285162925720215
DHVPYLORVFNGLD-UHFFFAOYSA-O,DHVPYLORVFNGLD,COc1ccc(C(=O)C[NH+]2CCCCC2)cc1,geom_drugs,True,batch5,-5.703244686126709,0.3524621129035949,0.3495008051395416,1.935092091560364,3.153000593185425,0.8365591168403625,1.0,1.0,0.9411764740943908,0.0,2.186760187149048,0.0,0.0995355322957038,2.297675371170044,0.7794117331504822,0.1220050081610679,1.0,0.0,0.0,3.0,24.0,3.0,2.0,0.0,0.1457086652517318,-5.703244686126709
DHYKDYBDRRFVTB-UHFFFAOYSA-N,DHYKDYBDRRFVTB,Cc1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl,geom_drugs,True,batch5,-4.255648136138916,0.2620983123779297,4.113823890686035,5.352051734924316,2.624359607696533,0.9552974700927734,1.0,0.753892183303833,0.5263158082962036,0.0,2.353507280349731,0.0,0.0,4.488079071044922,0.371059238910675,0.0,0.8993675708770752,0.0,0.0,3.0,18.0,3.0,0.0,0.0,0.1241363137960434,-4.255648136138916
DHZDHCLODWQBAN-UHFFFAOYSA-N,DHZDHCLODWQBAN,Fc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1,geom_drugs,True,batch5,-5.265835762023926,0.2491063922643661,4.596576690673828,4.0025200843811035,0.1864805370569229,1.097806453704834,0.99317866563797,0.8442438840866089,0.4799999892711639,0.0,2.132704257965088,0.0,0.0,5.156549453735352,0.2188239097595214,0.0,0.7695226073265076,0.0,0.0,7.0,15.0,2.0,2.0,0.0,0.2309624105691909,-5.265835762023926
DICAYZFMBBPZJR-UHFFFAOYSA-N,DICAYZFMBBPZJR,Cc1ccccc1N1CCN(C(=S)c2ccccc2)CC1,geom_drugs,True,batch5,-6.037322044372559,0.2547390460968017,2.6597862243652344,3.491689920425415,1.74769389629364,1.0103799104690552,1.0,1.0,0.6666666865348816,0.0,2.1899893283843994,0.0,0.0,5.445448875427246,0.2999022305011749,0.0,0.6399742364883423,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.1286652833223343,-6.037322044372559
DIFFWUHWSWEJNE-UHFFFAOYSA-O,DIFFWUHWSWEJNE,O=C(O)CC[NH+]1CCc2ccccc2C1c1cccs1,geom_drugs,True,batch5,-3.946176290512085,0.2408686131238937,4.781610012054443,5.434999942779541,1.4172316789627075,0.9398709535598756,0.8454599976539612,0.8454599976539612,0.449999988079071,0.0,2.260948419570923,0.0,0.0314435139298439,5.525234222412109,0.3236660659313202,0.1214947625994682,1.0,0.0,0.0,2.0,15.0,0.0,0.0,0.0,0.1410790830850601,-3.946176290512085
DIHAKGUAKQKSFY-UHFFFAOYSA-N,DIHAKGUAKQKSFY,CCC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N,geom_drugs,True,batch5,-4.310831069946289,0.3061906397342682,4.231865882873535,5.122334957122803,2.1793386936187744,0.7518852949142456,0.7852217555046082,0.5244695544242859,0.5,1.0,2.062202215194702,0.0,0.0002303555374965,6.6420159339904785,0.0132719725370407,0.0089074131101369,0.4784728288650512,0.0,0.0,1.0,11.0,4.0,2.0,0.2931999862194061,0.122699536383152,-4.310831069946289
DILDHNKDVHLEQB-XSSYPUMDSA-N,DILDHNKDVHLEQB,C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,geom_drugs,True,batch5,-6.762752056121826,0.2565867602825165,2.660693883895874,2.0034873485565186,1.8639941215515137,0.9919139742851256,1.0,1.0,0.7142857313156128,0.0,2.2550110816955566,0.0,0.0,6.397092819213867,0.6437106132507324,0.0,0.487555980682373,0.0,0.0,10.0,32.0,1.0,0.0,0.0038333332631736,0.1548190414905548,-6.762752056121826
DIPCYLQEDALBEG-UHFFFAOYSA-N,DIPCYLQEDALBEG,O=C1C(=O)N(CNc2cccnc2)c2ccccc21,geom_drugs,True,batch5,-5.026166915893555,0.3464096188545227,2.723507881164551,3.6693174839019775,1.9275037050247192,0.7925161123275757,1.0,0.9929835200309752,0.7894737124443054,0.0,2.3760886192321777,0.0,0.0192015822976827,4.300211429595947,0.2402537912130355,0.0519746541976928,1.0,0.0,0.0,2.0,18.0,4.0,1.0,0.0306666661053895,0.1106747612357139,-5.026166915893555
DIQAXSYTRUBCEE-UHFFFAOYSA-N,DIQAXSYTRUBCEE,Cc1c(Br)cc(C(=O)NC2CCCCC2)c(C)c1C,geom_drugs,True,batch5,-4.837043762207031,0.257846474647522,1.7216784954071045,3.065847873687744,2.936444044113159,0.9817347526550292,1.0,1.0,0.7894737124443054,0.0,2.2588396072387695,0.0,0.0,2.407885789871216,0.0,0.0,0.6468676328659058,0.0,0.0,6.0,28.0,2.0,1.0,0.0,0.162829577922821,-4.837043762207031
DIUAGXZMXOWTRE-GDNBJRDFSA-N,DIUAGXZMXOWTRE,C/C(=N/NC(=O)c1ccc(C)s1)c1ccncc1,geom_drugs,True,batch5,-4.629882335662842,0.286235511302948,3.062837600708008,4.202285289764404,3.06841778755188,0.8270967602729797,0.8906340003013611,0.598231315612793,0.5555555820465088,0.0,2.373276948928833,0.0,0.0,2.8376190662384033,0.0,0.0,0.5849186778068542,0.0,0.0,4.0,12.0,3.0,0.0,0.0,0.1684904545545578,-4.629882335662842
DIWRORZWFLOCLC-UHFFFAOYSA-N,DIWRORZWFLOCLC,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,geom_drugs,True,batch5,-5.443088054656982,0.1922324001789093,4.597414016723633,5.187619209289551,1.701310157775879,0.9154981970787048,0.7213426828384399,0.6339035630226135,0.380952388048172,1.0,1.743310570716858,0.0,0.0,6.054921627044678,0.2947151660919189,0.0,0.3081191480159759,0.0,0.0,1.0,11.0,1.0,1.0,0.0070416666567325,0.350468099117279,-5.443088054656982
DJFDFIABNOVDIR-UHFFFAOYSA-N,DJFDFIABNOVDIR,S=C(NCC1CCCO1)N1CCc2ccccc2C1,geom_drugs,True,batch5,-5.614843845367432,0.268721342086792,1.9243108034133911,3.371638536453247,2.702441692352295,0.9264802932739258,1.0,1.0,0.7894737124443054,0.0,2.1888346672058105,0.0,0.0,2.4137818813323975,0.0,0.0,0.6402177214622498,0.0,0.0,8.0,25.0,3.0,3.0,0.0,0.1422145068645477,-5.614843845367432
DJMWKSLIGHVDNN-UHFFFAOYSA-N,DJMWKSLIGHVDNN,O=C(Nc1ccccc1O)c1csc2c1CCCC2,geom_drugs,True,batch5,-5.746788024902344,0.2947264313697815,2.4969732761383057,3.709537982940674,2.2450616359710693,0.8596128821372986,1.0,0.9929835200309752,0.7368420958518982,0.0,2.1966323852539062,0.0,0.0,2.919402837753296,0.0,0.0,0.3733859658241272,0.0,0.0,2.0,17.0,3.0,2.0,0.0,0.1697089672088623,-5.746788024902344
DJRADRLIZYMDOV-UHFFFAOYSA-N,DJRADRLIZYMDOV,CC1=C(C#N)C(c2ccccc2O)C(C#N)=C(C)N1,geom_drugs,True,batch5,-5.83924674987793,0.22306489944458,4.7607879638671875,5.236036777496338,1.5959064960479736,0.8405734896659851,0.7511878609657288,0.520400881767273,0.4736842215061188,2.0,1.7394864559173584,0.0,0.0,4.065587043762207,0.6589734554290771,0.0,1.0,0.0,0.0,3.0,9.0,3.0,2.0,0.2479999959468841,0.3084632456302643,-5.83924674987793
DJUWNDMSGRXOAG-UHFFFAOYSA-N,DJUWNDMSGRXOAG,Cc1nc(=O)c(-c2ccccc2)c(C)n1CCO,geom_drugs,True,batch5,-7.295780658721924,0.3032830059528351,0.6215793490409851,2.237637519836426,3.0645618438720703,0.8275555372238159,1.0,1.0,1.0,1.0,1.77465558052063,0.0,0.0,1.827320575714111,0.4735175967216491,0.0,0.7147894501686096,0.0,0.0,4.0,27.0,4.0,2.0,0.0,0.2539091408252716,-7.295780658721924
DJYHGUIYAHULGG-UHFFFAOYSA-N,DJYHGUIYAHULGG,O=[N+]([O-])c1ccc(Cl)c(CN2CCCCCC2)c1,geom_drugs,True,batch5,-5.378395080566406,0.3091866374015808,2.9080049991607666,4.325455665588379,2.5584683418273926,0.8665519952774048,1.0,1.0,0.6666666865348816,0.0,2.412459135055542,0.0,0.0398795194923877,2.682947158813477,0.0,0.0852719843387603,1.0,0.0,0.0,8.0,25.0,1.0,1.0,0.0,0.1705691218376159,-5.378395080566406
DJYHLELREBFTGY-UHFFFAOYSA-N,DJYHLELREBFTGY,CC1(C)Cc2c(c(N3CCCC3)[nH]c(=S)c2C#N)CO1,geom_drugs,True,batch5,-4.563617706298828,0.2340032905340194,4.9160614013671875,4.955533027648926,0.8941637277603149,0.95156991481781,0.924701690673828,0.7757669687271118,0.449999988079071,1.0,1.9016231298446655,0.0,0.0,5.256148338317871,0.2718713581562042,0.0,0.8967282176017761,0.0,0.0,4.0,16.0,2.0,2.0,0.0,0.1346276700496673,-4.563617706298828
DKKYUXYUADHFGE-UHFFFAOYSA-N,DKKYUXYUADHFGE,CCc1ccc(CNc2ccc(O)cc2)cc1,geom_drugs,True,batch5,-6.32073450088501,0.3142957687377929,0.5135643482208252,1.6849911212921145,3.215418815612793,0.8110967874526978,1.0,1.0,0.9411764740943908,1.0,1.829999089241028,0.0,0.0,4.996039390563965,0.5248862504959106,0.0,0.1822095513343811,0.0,0.0,7.0,27.0,1.0,2.0,0.0,0.2567799985408783,-6.32073450088501
DKZKNEZEUIHBKX-UHFFFAOYSA-N,DKZKNEZEUIHBKX,COC(CCN(C)C)(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,-4.23869514465332,0.2373111248016357,4.183932304382324,4.41963529586792,1.27691650390625,0.9943799376487732,0.9532556533813475,0.8973469734191895,0.5,1.0,1.9760255813598633,0.0,0.0059738741256296,6.291311740875244,0.0381949506700038,0.1302681714296341,1.0,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.1333706080913543,-4.23869514465332
DKZUEYHWYOTTFY-UHFFFAOYSA-N,DKZUEYHWYOTTFY,O=C(NCCc1cccc(Cl)c1)c1cccnc1,geom_drugs,True,batch5,-5.247196197509766,0.3108690083026886,1.0819765329360962,2.084962844848633,3.2374038696289062,0.831369161605835,1.0,1.0,0.7222222089767456,0.0,2.1375820636749268,0.0,0.0,3.7060492038726807,0.0,0.0,0.6803385615348816,0.0,0.0,1.0,20.0,2.0,0.0,0.0,0.1560397446155548,-5.247196197509766
DLJSKNGWXBCOQL-GZTJUZNOSA-N,DLJSKNGWXBCOQL,CC/C(C)=N/N1C(=O)c2ccccc2NC1(C)CC,geom_drugs,True,batch5,-6.535111427307129,0.2692968249320984,0.862317681312561,2.454502820968628,3.034140348434448,0.9243870973587036,1.0,1.0,0.9473684430122375,0.0,2.152701616287231,0.0,0.0,2.6340208053588867,0.0,0.0,0.6075544953346252,0.0,0.0,14.0,31.0,4.0,1.0,0.0,0.1616193652153015,-6.535111427307129
DLOHWMLYAYFFKK-UVTDQMKNSA-N,DLOHWMLYAYFFKK,O=C1ON=C(c2ccccc2)/C1=C/c1ccc(O)cc1,geom_drugs,True,batch5,-5.801121234893799,0.3248177766799927,3.032998561859131,2.2664127349853516,2.640988349914551,0.8376200795173645,1.0,0.86733478307724,0.699999988079071,0.0,2.2959530353546143,0.0,0.0395283699035644,2.3437771797180176,0.687620997428894,0.0474794991314411,0.7268514633178711,0.0,0.0,5.0,15.0,4.0,2.0,0.0,0.1550368517637252,-5.801121234893799
DLQZVKNZVDCCIV-UHFFFAOYSA-N,DLQZVKNZVDCCIV,Cc1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1,geom_drugs,True,batch5,-6.474452495574951,0.3610172271728515,1.1104340553283691,2.5619029998779297,2.756314754486084,0.7627527117729187,1.0,1.0,0.9411764740943908,0.0,2.35194730758667,0.0,0.0,2.908919095993042,0.6098849177360535,0.0,0.9382711052894592,0.0,0.0,9.0,23.0,4.0,1.0,0.1632000058889389,0.1606661230325698,-6.474452495574951
DMCKUGBJTXBBEM-UHFFFAOYSA-N,DMCKUGBJTXBBEM,O=C(NCc1ccccc1)c1ccc(Br)cc1Br,geom_drugs,True,batch5,-5.892495632171631,0.2891354560852051,0.3653320670127868,1.3985122442245483,3.1810312271118164,0.8709390759468079,1.0,1.0,0.8888888955116272,0.0,2.246312141418457,0.0,0.0,2.603917121887207,0.0,0.0,0.7018856406211853,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1734457015991211,-5.892495632171631
DMFAZPNFWBCACP-UHFFFAOYSA-O,DMFAZPNFWBCACP,C=CCOc1ccc(Br)cc1C[NH2+]C(C)(C)C,geom_drugs,True,batch5,-4.280745029449463,0.3033209145069122,3.714311122894287,4.2273359298706055,1.423241376876831,0.9119426608085632,0.9442625641822816,0.8009147047996521,0.5882353186607361,0.0,2.154543876647949,0.0,0.098323717713356,4.074498176574707,0.5921725034713745,0.1190391108393669,1.0,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.1609288901090622,-4.280745029449463
DMGLLAVFSIJVKS-UHFFFAOYSA-N,DMGLLAVFSIJVKS,O=C(NCc1cccs1)c1cc2c(s1)CCCC2,geom_drugs,True,batch5,-5.947727203369141,0.2927728295326233,0.878341019153595,2.265061140060425,3.10361909866333,0.8634551763534546,1.0,0.9151530861854552,0.8333333134651184,0.0,2.387641191482544,0.0,0.0,1.6378841400146484,0.4440982937812805,0.0,0.6771153807640076,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.173419177532196,-5.947727203369141
DMNOHUCRAOCAAX-UHFFFAOYSA-N,DMNOHUCRAOCAAX,CC(Nc1ccc(Br)cn1)c1cc(Cl)ccc1O,geom_drugs,True,batch5,-5.781012058258057,0.2604504823684692,3.210669755935669,4.234659671783447,1.9437103271484375,0.8610179424285889,0.9457808136940002,0.7968460321426392,0.6111111044883728,2.0,1.660395860671997,0.0,0.0,3.339250087738037,0.7914579510688782,0.0,1.0,1.0,0.292468786239624,4.0,13.0,2.0,2.0,0.0,0.1489411294460296,-5.781012058258057
DMNSGHHYFFIIPO-UHFFFAOYSA-N,DMNSGHHYFFIIPO,O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2,geom_drugs,True,batch5,-5.660640239715576,0.296514481306076,4.062775611877441,4.341232776641846,1.6325403451919556,0.8283584117889404,0.9749765992164612,0.7198113203048706,0.6000000238418579,1.0,2.0676209926605225,0.0,0.0,4.845396995544434,0.212000161409378,0.0,0.5250883102416992,0.0,0.0,2.0,12.0,4.0,3.0,0.0,0.140996366739273,-5.660640239715576
DMSDDYHDYGGGDK-UHFFFAOYSA-N,DMSDDYHDYGGGDK,O=C(CCn1cccc1)NC1CCCc2ccccc21,geom_drugs,True,batch5,-5.415575981140137,0.2310290932655334,4.520204067230225,4.134893894195557,0.0930497348308563,0.9399569630622864,0.9027799963951112,0.7238799929618835,0.5,1.0,1.8899091482162476,0.0,0.0,4.417369842529297,0.3870482444763183,0.0,0.7770110964775085,0.0,0.0,6.0,15.0,3.0,2.0,0.0,0.1279106587171554,-5.415575981140137
DNEQFAQGANIVQL-UHFFFAOYSA-N,DNEQFAQGANIVQL,O=S(=O)(Cc1ccccc1)Nc1cccc(Br)c1,geom_drugs,True,batch5,-6.051479816436768,0.2871358096599579,1.3349056243896484,1.6498697996139526,3.089189052581787,0.8550251126289368,1.0,1.0,0.8333333134651184,1.0,1.8458399772644043,0.0,0.0,1.8794140815734863,0.3402513265609741,0.0,0.6261984705924988,1.0,0.4343788027763366,9.0,19.0,3.0,0.0,0.0,0.1265217959880828,-6.051479816436768
DNLFRBLYHZRVSY-UHFFFAOYSA-O,DNLFRBLYHZRVSY,c1ccc(Cn2nnnc2C[NH+]2CCCC2)cc1,geom_drugs,True,batch5,-4.638863563537598,0.3642851710319519,0.3886241614818573,1.849210500717163,3.4171979427337646,0.8407168388366699,1.0,1.0,1.0,0.0,2.257608413696289,0.0,0.1313376128673553,3.541426420211792,0.4676719605922699,0.1352215111255645,0.2616890072822571,0.0,0.0,7.0,23.0,5.0,1.0,0.0,0.1318376213312149,-4.638863563537598
DNRSNRAJLOLILI-RQZCQDPDSA-N,DNRSNRAJLOLILI,O=C(N/N=C/c1ccccc1Cl)c1ccc(F)cc1,geom_drugs,True,batch5,-5.980723857879639,0.3125695586204529,2.479241371154785,4.050050258636475,2.3471171855926514,0.8286738395690918,1.0,0.9548940062522888,0.7368420958518982,0.0,2.22481918334961,0.0,0.0,4.659913063049316,0.1646679043769836,0.0,0.718543291091919,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1494641751050949,-5.980723857879639
DNUIWUTXGKSBEY-UHFFFAOYSA-N,DNUIWUTXGKSBEY,Cc1ccc(C(C)NC(=O)Cc2cccs2)cc1C,geom_drugs,True,batch5,-5.351288318634033,0.2554607391357422,2.57509183883667,3.635268449783325,2.723194122314453,0.9394121766090392,1.0,1.0,0.6842105388641357,1.0,1.9262361526489256,0.0,0.0,4.81503438949585,0.2042867839336395,0.0,0.2661586999893188,0.0,0.0,8.0,24.0,2.0,1.0,0.0,0.1429840177297592,-5.351288318634033
DOCALGAWDLALGI-UHFFFAOYSA-N,DOCALGAWDLALGI,Cc1cc(C)cc(NC(=O)CCN2CCCC2)c1,geom_drugs,True,batch5,-5.065794944763184,0.3216214478015899,0.3346623182296753,2.001438617706299,3.2622759342193604,0.8997275829315186,1.0,1.0,0.8888888955116272,0.0,2.4189541339874268,0.0,0.098791018128395,4.296250343322754,0.4438437521457672,0.1334127783775329,0.1554206013679504,0.0,0.0,9.0,25.0,3.0,1.0,0.0,0.1526631265878677,-5.065794944763184
DOCULXUTTBJQHV-OLZOCXBDSA-N,DOCULXUTTBJQHV,COc1ccccc1-c1n[nH]c2c1[C@H](C)CC[C@H]2C(C)C,geom_drugs,True,batch5,-5.078856945037842,0.2338147610425949,2.381937026977539,3.5719244480133057,2.47692608833313,1.022107481956482,1.0,1.0,0.6666666865348816,2.0,1.8691452741622925,0.0,0.0,4.275735855102539,0.0324320159852504,0.0,0.4131545424461365,1.0,0.2638519406318664,14.0,29.0,2.0,1.0,0.0,0.2630997002124786,-5.078856945037842
DOEUHYAIQRIZIY-UHFFFAOYSA-N,DOEUHYAIQRIZIY,COc1ccc(C(=O)Nc2cccc(C)c2)cc1,geom_drugs,True,batch5,-5.174244403839111,0.3189793825149536,0.3931398689746856,2.0492663383483887,3.1958093643188477,0.8188673853874207,1.0,1.0,0.8333333134651184,0.0,2.347654104232788,0.0,0.0,1.645383596420288,0.3718712925910949,0.0,0.7389620542526245,0.0,0.0,0.0,18.0,2.0,1.0,0.0,0.1408002525568008,-5.174244403839111
DOJIPVBZQZECLY-UHFFFAOYSA-N,DOJIPVBZQZECLY,COc1ccc(CNC(=O)c2ccc[nH]2)cc1,geom_drugs,True,batch5,-6.080049514770508,0.3470228910446167,0.2670581042766571,1.8321257829666135,3.195268392562866,0.7677419185638428,1.0,0.9929835200309752,0.8823529481887817,1.0,1.8457540273666384,0.0,0.0,0.840262770652771,0.8905666470527649,0.0,1.0,0.0,0.0,6.0,18.0,4.0,3.0,0.0,0.1292281448841095,-6.080049514770508
DOOBXNPTUKTSNY-UHFFFAOYSA-N,DOOBXNPTUKTSNY,Clc1nc(CN2CCCCC2)nc2sc3c(c12)CCC3,geom_drugs,True,batch5,-5.245028495788574,0.317638099193573,0.5453971028327942,1.4154095649719238,3.258195400238037,0.9553548097610474,1.0,1.0,0.8500000238418579,0.0,2.1649038791656494,0.0,0.1234461143612861,2.548311233520508,0.8491834998130798,0.1372740417718887,0.8841989040374756,1.0,0.9458802938461304,9.0,20.0,3.0,1.0,0.0,0.4075331091880798,-5.245028495788574
DOUQJBPSTIKRPH-UHFFFAOYSA-O,DOUQJBPSTIKRPH,CN1CC[NH+](CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,geom_drugs,True,batch5,-4.825998783111572,0.2643687725067138,3.540748834609986,4.369901180267334,2.082784652709961,1.2957992553710938,1.0,1.0,0.4827586114406585,0.0,2.40814471244812,0.0,0.0319211594760417,3.4769885540008545,0.2653239071369171,0.0650786757469177,0.745949923992157,0.0,0.0,8.0,25.0,4.0,1.0,0.0,0.1974892318248748,-4.825998783111572
DPAXTKOTKRCOSA-UHFFFAOYSA-N,DPAXTKOTKRCOSA,Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)c(C)c1,geom_drugs,True,batch5,-6.385228633880615,0.3694961965084076,2.726278305053711,1.7937132120132446,1.48709237575531,0.7468673586845398,1.0,0.9970521926879884,0.7058823704719543,1.0,2.000861644744873,0.0,0.0125712761655449,5.406656742095947,0.5832943916320801,0.0424678847193717,0.23279370367527,0.0,0.0,8.0,20.0,2.0,1.0,0.1183333322405815,0.5106561183929443,-6.385228633880615
DPIBMWYRWSEAMJ-UHFFFAOYSA-N,DPIBMWYRWSEAMJ,CC1(C)Cc2nc3[nH]c(=S)[nH]c(=O)c3cc2CO1,geom_drugs,True,batch5,-5.9679059982299805,0.3241602480411529,1.9650568962097168,3.27424955368042,2.5876333713531494,0.7973620295524597,1.0,1.0,0.8333333134651184,1.0,1.7728921175003052,0.0,0.0,4.808239459991455,0.3863935172557831,0.0,0.7782477736473083,0.0,0.0,6.0,22.0,4.0,2.0,0.1436000019311905,0.1241785362362861,-5.9679059982299805
DPLSPECGBKTIFT-UHFFFAOYSA-N,DPLSPECGBKTIFT,CC(C)(C)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1,geom_drugs,True,batch5,-6.038085460662842,0.2500815093517303,3.341172933578491,3.5320916175842285,1.6789708137512207,1.1926594972610474,1.0,1.0,0.5833333134651184,0.0,2.3784568309783936,0.0,0.0,4.861959934234619,0.2965578734874725,0.0,0.7926302552223206,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.1795862913131714,-6.038085460662842
DPPJBSCBFUJDEM-UHFFFAOYSA-N,DPPJBSCBFUJDEM,Cc1cc(C(=O)O)ccc1-c1ccc(CO)o1,geom_drugs,True,batch5,-5.96484375,0.3669889569282532,0.3895434737205505,1.889999508857727,3.293883800506592,0.7429677248001099,1.0,1.0,0.8823529481887817,1.0,1.6738028526306152,0.0,0.0,3.407654285430908,0.9074296355247498,0.0,0.9705293774604796,1.0,0.3946755528450012,7.0,21.0,2.0,3.0,0.0889166668057441,0.1610670834779739,-5.96484375
DPRSNEFBULLPSI-UHFFFAOYSA-N,DPRSNEFBULLPSI,CSc1ccccc1C(=O)NCc1ccc(F)cc1,geom_drugs,True,batch5,-6.4725494384765625,0.2876291275024414,0.6449621915817261,2.196449279785156,3.0515637397766113,0.8741791844367981,1.0,1.0,0.9473684430122375,0.0,2.2497129440307617,0.0,0.0,2.207491159439087,0.0,0.0,0.7892590761184692,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.1745247691869735,-6.4725494384765625
DPYFTYOPWZKDGY-UHFFFAOYSA-N,DPYFTYOPWZKDGY,Cc1nn(CC(O)c2ccccc2)c(C)c1Br,geom_drugs,True,batch5,-5.7436418533325195,0.3016254901885986,1.9420390129089355,3.308831214904785,2.1988425254821777,0.8301648497581482,1.0,1.0,0.7647058963775635,1.0,1.951657772064209,0.0,0.0,4.98028564453125,0.0850713700056076,0.0,0.440857857465744,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.213138461112976,-5.7436418533325195
DPZQLEIJXOSUPC-UHFFFAOYSA-N,DPZQLEIJXOSUPC,CCc1ccc(NC(=O)c2cc(Br)ccc2Br)cc1,geom_drugs,True,batch5,-5.222986698150635,0.2677152454853058,0.8634259104728699,1.097646713256836,2.977710485458374,0.930265247821808,1.0,1.0,0.8421052694320679,0.0,2.303145170211792,0.0,0.0,1.4446187019348145,0.5571815371513367,0.0,1.0,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1565883010625839,-5.222986698150635
DQAGVSGTKVEBBB-UHFFFAOYSA-N,DQAGVSGTKVEBBB,Cc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1,geom_drugs,True,batch5,-5.542594909667969,0.3387183547019958,0.1694536656141281,1.6661243438720703,3.310890436172486,0.791254460811615,1.0,0.8932783007621765,0.8823529481887817,0.0,2.1473772525787354,0.0,0.0,3.4850218296051025,0.6188985705375671,0.0,1.0,0.0,0.0,4.0,16.0,4.0,0.0,0.0,0.0969056189060211,-5.542594909667969
DQDLEPZVHJFUCX-UHFFFAOYSA-N,DQDLEPZVHJFUCX,CN1CC(C(=O)c2cccs2)C(c2ccc(Cl)cc2)C1,geom_drugs,True,batch5,-4.479706287384033,0.2639199495315552,3.7743489742279057,4.483757495880127,1.5450091361999512,0.9580215215682985,1.0,1.0,0.550000011920929,0.0,2.1924924850463867,0.0,0.0051842629909515,6.446189880371094,0.2576114535331726,0.1444902867078781,0.3454282283782959,0.0,0.0,4.0,18.0,0.0,1.0,0.0,0.1734460741281509,-4.479706287384033
DQGFCLJXYFXXIJ-LFIBNONCSA-N,DQGFCLJXYFXXIJ,CC(C)=C/C(C)=N/Nc1nncc2ccccc12,geom_drugs,True,batch5,-4.517938137054443,0.3077929019927978,2.555682420730591,3.7869815826416016,2.713182210922241,0.8363584280014038,1.0,0.8754721879959106,0.6666666865348816,0.0,2.272984504699707,0.0,0.0,3.273575782775879,0.0,0.0,0.5334784984588623,0.0,0.0,8.0,19.0,4.0,0.0,0.0,0.1324616223573684,-4.517938137054443
DQNRVEZJSBSRLK-UHFFFAOYSA-N,DQNRVEZJSBSRLK,CCC(=O)NNc1nc2c(C)c(C)ccc2s1,geom_drugs,True,batch5,-6.6007819175720215,0.308242917060852,1.8612911701202393,1.679942011833191,2.2853217124938965,0.8055053949356079,1.0,0.94516521692276,0.8235294222831726,2.0,1.7786169052124023,0.0,0.0,4.966860294342041,0.5653552412986755,0.0,0.2183905839920044,0.0,0.0,5.0,18.0,3.0,0.0,0.0,0.5171046257019043,-6.6007819175720215
DQOBDGVFOTUKIN-UHFFFAOYSA-N,DQOBDGVFOTUKIN,Cc1cccc(C(=O)NC(=S)N2CCN(C)CC2)c1,geom_drugs,True,batch5,-5.580203533172607,0.3038729131221771,0.3890338540077209,1.8610200881958008,3.197814702987671,0.9298924803733826,1.0,1.0,0.9473684430122375,0.0,2.2930450439453125,0.0,0.0801344960927963,4.667446136474609,0.655340850353241,0.1372845768928527,0.1599074900150299,0.0,0.0,7.0,23.0,4.0,3.0,0.0,0.1945375502109527,-5.580203533172607
DQRGXWAATLFBGK-UHFFFAOYSA-N,DQRGXWAATLFBGK,Cc1cc(C)c(OCCN2CCOCC2)c(Cl)c1,geom_drugs,True,batch5,-5.352381229400635,0.290993869304657,1.0971505641937256,2.444810152053833,3.1294872760772705,0.906064510345459,1.0,1.0,0.7777777910232544,0.0,2.371518611907959,0.0,0.0356659926474094,4.3231377601623535,0.0,0.0977784693241119,0.7442975044250488,0.0,0.0,2.0,24.0,2.0,1.0,0.0,0.1667414903640747,-5.352381229400635
DQUHFQVVRNLLMI-UHFFFAOYSA-O,DQUHFQVVRNLLMI,CC(C)C(O)(C#CC[NH+]1CCCCCC1)c1ccccc1,geom_drugs,True,batch5,-5.712340831756592,0.2618042826652527,2.377471446990967,3.802924871444702,2.2935214042663574,1.0859354734420776,1.0,1.0,0.6190476417541504,1.0,1.756734013557434,0.0,0.0461156964302063,1.9541120529174805,0.1248518675565719,0.1359598636627197,1.0,0.0,0.0,13.0,26.0,2.0,2.0,0.0,0.1440356969833374,-5.712340831756592
DQXFXINBEJSCIO-UHFFFAOYSA-N,DQXFXINBEJSCIO,Cc1cccc(C)c1NC(=S)N1CCC(c2ccccc2)C1,geom_drugs,True,batch5,-5.652979850769043,0.251409649848938,4.511571884155273,5.20558500289917,2.4923977851867676,1.0722007751464844,1.0,1.0,0.5,0.0,2.1074812412261963,0.0,0.0,5.977237701416016,0.2693638801574707,0.0,0.3854462504386902,0.0,0.0,7.0,21.0,1.0,2.0,0.0,0.1632716506719589,-5.652979850769043
DRARVYPKQUOSGQ-UHFFFAOYSA-N,DRARVYPKQUOSGQ,CCC(C(=O)Nc1ncc(C)s1)c1ccccc1,geom_drugs,True,batch5,-4.867769718170166,0.2597111761569977,3.3570821285247803,4.2835283279418945,2.5229673385620117,0.8619354963302612,0.8646905422210693,0.5722878575325012,0.5555555820465088,0.0,2.1027612686157227,0.0,0.0,4.541112899780273,0.1611286401748657,0.0,0.5386657118797302,0.0,0.0,2.0,11.0,3.0,1.0,0.0,0.1448241770267486,-4.867769718170166
DRBLFYFYWKRWMI-UHFFFAOYSA-N,DRBLFYFYWKRWMI,O=C(CC(O)(c1ccccc1)C(F)(F)F)c1cccs1,geom_drugs,True,batch5,-5.225483417510986,0.2766423523426056,3.756110191345215,4.573774814605713,1.834149479866028,0.8574910163879395,0.9629845023155212,0.8195165395736694,0.550000011920929,1.0,1.9094018936157229,0.0,0.0001463132211938,6.994838237762451,0.0,0.0107117481529712,0.4851377010345459,0.0,0.0,3.0,15.0,1.0,0.0,0.0,0.1166446432471275,-5.225483417510986
DRIZRWVQBHJRBS-UHFFFAOYSA-N,DRIZRWVQBHJRBS,CCC(=O)N1CCN=C1SCc1c(F)cccc1Cl,geom_drugs,True,batch5,-5.916869640350342,0.291536420583725,2.115980863571167,3.4986660480499268,2.5432193279266357,0.8998996615409851,1.0,0.9318031668663024,0.7894737124443054,1.0,1.91315233707428,0.0,0.054295863956213,4.628539562225342,0.3565908372402191,0.0904348045587539,0.5177900195121765,0.0,0.0,5.0,15.0,3.0,0.0,0.0,0.142575666308403,-5.916869640350342
DRJQGLYGSGWNGM-UHFFFAOYSA-N,DRJQGLYGSGWNGM,COC(C(=O)Nc1ccc(F)cc1F)c1ccccc1,geom_drugs,True,batch5,-6.061717987060547,0.2961016297340393,2.6012208461761475,3.677285671234131,3.011360883712769,0.8569748997688293,1.0,0.8211530447006226,0.6499999761581421,0.0,2.1397101879119873,0.0,0.0,3.978468894958496,0.2779573798179626,0.0,0.2102175503969192,0.0,0.0,7.0,15.0,3.0,1.0,0.0,0.1859421133995056,-6.061717987060547
DRLFMBDRBRZALE-UHFFFAOYSA-N,DRLFMBDRBRZALE,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,geom_drugs,True,batch5,-6.5938191413879395,0.3191079199314117,2.6622235774993896,3.8628125190734863,2.789863348007202,0.7907383441925049,1.0,0.9711086750030518,0.7058823704719543,2.0,1.706023097038269,0.0,0.0,7.714022636413574,0.0,0.0,0.6294440031051636,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.1961095482110977,-6.5938191413879395
DROHQLCMPSMWJO-UHFFFAOYSA-N,DROHQLCMPSMWJO,CCC(NC(=O)c1ccccc1Br)c1ccccc1,geom_drugs,True,batch5,-5.848781108856201,0.2701405584812164,1.80742871761322,3.114534378051758,2.7976207733154297,0.921405017375946,1.0,1.0,0.7894737124443054,0.0,2.1668918132781982,0.0,0.0,2.912748098373413,0.0,0.0,0.4156288504600525,0.0,0.0,7.0,20.0,2.0,0.0,0.0,0.1489587128162384,-5.848781108856201
DRSNFAFVEONFKF-UHFFFAOYSA-N,DRSNFAFVEONFKF,O=C(NCc1ccccn1)Nc1cccc(F)c1,geom_drugs,True,batch5,-5.538666725158691,0.3499549925327301,2.248130798339844,3.5642149448394775,2.145927906036377,0.7751684784889221,1.0,0.8454599976539612,0.7222222089767456,1.0,2.0993990898132324,0.0,0.0196011457592248,3.71029281616211,0.0,0.0418392494320869,0.1350217461585998,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.1537823379039764,-5.538666725158691
DRWWOCGXFKOVAK-UHFFFAOYSA-N,DRWWOCGXFKOVAK,CC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch5,-5.268627166748047,0.2223170399665832,4.651235580444336,5.145493507385254,1.0570465326309204,0.9162724018096924,0.7691609859466553,0.6817218661308289,0.449999988079071,1.0,1.68897807598114,0.0,0.0408150926232337,4.900454521179199,0.0,0.168188527226448,0.8352873921394348,0.0,0.0,2.0,11.0,1.0,0.0,0.0,0.1287998408079147,-5.268627166748047
DSMRJWBOXYJVMG-UHFFFAOYSA-N,DSMRJWBOXYJVMG,CNC(=S)N(Cc1ccccc1)Cc1cccnc1,geom_drugs,True,batch5,-5.161103248596191,0.2625647485256195,3.234879970550537,3.6130356788635254,1.2490047216415403,0.9133476614952089,1.0,0.7716982960700989,0.6315789222717285,1.0,2.0975093841552734,0.0,0.0,4.367592811584473,0.2059854567050933,0.0,0.9841132760047911,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.4177607297897339,-5.161103248596191
DSNALRHFGMSUTF-UHFFFAOYSA-N,DSNALRHFGMSUTF,CNC(=O)NC(=O)C(C)Oc1ccccc1F,geom_drugs,True,batch5,-6.401866436004639,0.3620526194572449,2.176243305206299,3.6049673557281494,2.164799213409424,0.7531182765960693,1.0,0.9220743179321288,0.7647058963775635,1.0,1.9394432306289673,0.0,0.0072620213031768,5.884889125823975,0.3311183750629425,0.0440275408327579,0.2982344925403595,0.0,0.0,3.0,17.0,3.0,2.0,0.0742999985814094,0.2242154479026794,-6.401866436004639
DSPDMFWCZQPGPI-FRKPEAEDSA-N,DSPDMFWCZQPGPI,Clc1nccnc1N/N=C/c1ccc(Br)cc1,geom_drugs,True,batch5,-5.349174976348877,0.3451807796955108,1.4115257263183594,1.243668556213379,2.6279008388519287,0.7827957272529602,1.0,0.8811323046684265,0.8235294222831726,0.0,2.514798402786255,0.0,0.0,3.76858901977539,0.0,0.0,0.2149742245674133,0.0,0.0,2.0,15.0,4.0,0.0,0.0,0.182213619351387,-5.349174976348877
DSWJOWOVBFHHFA-UHFFFAOYSA-N,DSWJOWOVBFHHFA,Fc1ccc(NC(=S)N2CCn3cccc3C2c2cccnc2)cc1,geom_drugs,True,batch5,-4.816828727722168,0.2122622579336166,4.582183361053467,5.440011978149414,2.34309983253479,1.0974336862564087,0.845775306224823,0.6707769632339478,0.4000000059604645,0.0,2.125051498413086,0.0,0.0,5.026394844055176,0.1130020022392273,0.0,0.8339089155197144,0.0,0.0,4.0,12.0,1.0,1.0,0.0,0.2012006789445877,-4.816828727722168
DTLUKEHVTWNAGE-UHFFFAOYSA-N,DTLUKEHVTWNAGE,O=C(O)c1cn(C2CCCCC2)c2ccccc2c1=O,geom_drugs,True,batch5,-4.50445032119751,0.2665837109088897,4.822484970092773,4.055473804473877,1.1986240148544312,0.8942508697509766,0.9888547658920288,0.927359104156494,0.449999988079071,1.0,1.7230280637741089,0.0,0.0003733217017725,7.261188983917236,0.1970599293708801,0.04611536860466,0.0905660986900329,0.0,0.0,9.0,21.0,1.0,2.0,0.0,0.2810598909854889,-4.50445032119751
DTRRZHTVQFSZCW-UHFFFAOYSA-N,DTRRZHTVQFSZCW,COc1cccc(NC(=S)NCc2cccs2)c1,geom_drugs,True,batch5,-5.384753227233887,0.2656590044498443,3.02811336517334,3.910467147827149,2.4536893367767334,0.8660358190536499,0.9766618609428406,0.7457547783851624,0.6111111044883728,2.0,1.915011405944824,0.0,0.0,4.81299352645874,0.0,0.0,0.0868458598852157,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.275599867105484,-5.384753227233887
DTSDGDODMBNKDW-UHFFFAOYSA-N,DTSDGDODMBNKDW,O=C(Cc1ccc2c(c1)CCCC2)Nc1ccccc1Br,geom_drugs,True,batch5,-6.208887577056885,0.2456869482994079,2.3312320709228516,3.855153799057007,2.5815389156341553,1.0002580881118774,1.0,1.0,0.7142857313156128,1.0,1.9205052852630615,0.0,0.0,4.735872745513916,0.1799650639295578,0.0,0.6347495317459106,0.0,0.0,5.0,26.0,2.0,0.0,0.0,0.1748304963111877,-6.208887577056885
DTUJMBUAXAIRJY-UHFFFAOYSA-N,DTUJMBUAXAIRJY,Cc1cc(NC(=S)Nc2cccnc2)ccc1Br,geom_drugs,True,batch5,-4.794832229614258,0.283219575881958,3.5468339920043945,4.533292293548584,2.454914808273315,0.8625662922859192,1.0,0.8487329483032227,0.6111111044883728,1.0,1.9529973268508911,0.0,0.0,4.96034574508667,0.209086075425148,0.0,0.8095059394836426,0.0,0.0,8.0,15.0,1.0,2.0,0.0,0.2604528069496155,-4.794832229614258
DUEUGUALDSETON-UHFFFAOYSA-N,DUEUGUALDSETON,Cc1ccc(Cl)cc1NC(=S)NCc1cccn1C,geom_drugs,True,batch5,-6.108402729034424,0.2686591148376465,2.082784652709961,3.4881441593170166,2.85128402709961,0.9267096519470216,1.0,1.0,0.7894737124443054,0.0,2.386892795562744,0.0,0.0,3.4298014640808105,0.3603441715240478,0.0,0.7957140207290649,0.0,0.0,8.0,22.0,3.0,3.0,0.0,0.1730334609746933,-6.108402729034424
DUFZLDQMWSIWOF-UHFFFAOYSA-N,DUFZLDQMWSIWOF,O=S(=O)(c1ccc(F)cc1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21,geom_drugs,True,batch5,-3.9200146198272705,0.1715506166219711,5.7193827629089355,6.936857223510742,2.526411294937134,1.1281147003173828,0.6845744252204895,0.5970152020454407,0.2962962985038757,0.0,2.315271377563477,0.0,5.817804549224093e-07,9.25869846343994,0.0,0.0112535897642374,0.6193909049034119,0.0,0.0,0.0,9.0,0.0,0.0,0.0,0.2414203286170959,-3.9200146198272705
DUIZBZJEUSQOSX-UHFFFAOYSA-N,DUIZBZJEUSQOSX,CC(NC(=O)c1ccc(F)cc1Cl)C1CC2CCC1C2,geom_drugs,True,batch5,-5.807053089141846,0.253449022769928,4.183383941650391,4.674652576446533,2.026171922683716,0.9485304951667786,1.0,1.0,0.5,1.0,1.9731851816177368,0.0,0.0,5.457748889923096,0.2512107193470001,0.0,0.0272788554430007,0.0,0.0,6.0,24.0,1.0,1.0,0.0,0.1651268154382705,-5.807053089141846
DUSIRDNEFPXFKH-UHFFFAOYSA-N,DUSIRDNEFPXFKH,COc1ccc(NC(=O)N2CCOCC2)cc1,geom_drugs,True,batch5,-5.5259504318237305,0.354139506816864,0.5407302975654602,1.467044472694397,3.406975030899048,0.7805591225624084,1.0,1.0,0.8823529481887817,0.0,2.264864444732666,0.0,0.0160538200289011,2.094695568084717,0.1135875806212425,0.0435765199363231,0.6288080811500549,0.0,0.0,5.0,23.0,4.0,4.0,0.0,0.1904799789190292,-5.5259504318237305
DVFCDDKDRROKJV-UHFFFAOYSA-O,DVFCDDKDRROKJV,COc1ccc(Cl)cc1NC(=O)C[n+]1ccccc1,geom_drugs,True,batch5,-5.957644462585449,0.2798424959182739,0.7768288254737854,2.3829221725463867,3.0171282291412354,0.8694480061531067,1.0,1.0,0.8421052694320679,1.0,2.057509183883667,0.0,0.0,3.127593755722046,0.0,0.0,0.6532272696495056,0.0,0.0,8.0,22.0,4.0,2.0,0.0,0.1672585606575012,-5.957644462585449
DVJAEPFHYULBAP-UHFFFAOYSA-N,DVJAEPFHYULBAP,CC1CC(C)CN(C(=O)c2ccc3nc[nH]c3c2)C1,geom_drugs,True,batch5,-5.375539302825928,0.2835128307342529,2.702179193496704,4.04107666015625,2.2226970195770264,0.8835268616676331,1.0,0.86733478307724,0.7368420958518982,0.0,2.1651360988616943,0.0,0.0,4.388945579528809,0.0,0.0,0.5650449991226196,0.0,0.0,1.0,15.0,4.0,1.0,0.0,0.1811937391757965,-5.375539302825928
DVVSWCJQIZPQLE-UHFFFAOYSA-N,DVVSWCJQIZPQLE,CCCNC(=O)c1cc2c3ccccc3n(C)c2s1,geom_drugs,True,batch5,-5.297601699829102,0.2856423854827881,2.5927743911743164,3.560172319412231,1.8896342515945437,0.8785949945449829,1.0,0.8714034557342529,0.6842105388641357,0.0,2.288058042526245,0.0,0.0,2.509312391281128,0.0,0.0,0.6082616448402405,0.0,0.0,3.0,17.0,3.0,2.0,0.0,0.1942863762378692,-5.297601699829102
DWGYWSRWBNSTPT-UHFFFAOYSA-N,DWGYWSRWBNSTPT,CCC1(C)Cc2c(sc3nc(SC)[nH]c(=S)c23)CO1,geom_drugs,True,batch5,-3.7166361808776855,0.2560836374759674,4.652958393096924,3.6856725215911865,1.348973274230957,0.93405020236969,0.9573243260383606,0.9014156460762024,0.4736842215061188,0.0,2.428223133087158,0.0,0.0,6.845839500427246,0.7562456727027893,0.0,0.5284124612808228,0.0,0.0,7.0,20.0,1.0,1.0,0.0,0.1280056536197662,-3.7166361808776855
DWHTYTGXVLVPIQ-UHFFFAOYSA-N,DWHTYTGXVLVPIQ,CC(NC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1,geom_drugs,True,batch5,-5.655987739562988,0.2813378274440765,1.954928636550903,3.2780890464782715,2.299936056137085,0.8888028860092163,1.0,1.0,0.699999988079071,0.0,2.107045412063598,0.0,0.0,3.525517702102661,0.3202763795852661,0.0,0.95937842130661,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.156356006860733,-5.655987739562988
DWUPYGAIDWSHBO-UHFFFAOYSA-N,DWUPYGAIDWSHBO,O=[N+]([O-])c1ccc(Cl)c(CN2CCSCC2)c1,geom_drugs,True,batch5,-5.096884250640869,0.3261929452419281,3.357063055038452,2.1483259201049805,0.879584789276123,0.8158566355705261,0.8453060984611511,0.6719930768013,0.5882353186607361,1.0,1.962125301361084,0.0,0.1196694746613502,3.7567858695983887,0.8075224161148071,0.129313051700592,0.7526589632034302,0.0,0.0,5.0,13.0,3.0,1.0,0.0,0.1897043734788894,-5.096884250640869
DWXIAYSUYCJQSF-UHFFFAOYSA-N,DWXIAYSUYCJQSF,Cc1ccc(C#CC[N+](C)(C)CC#Cc2ccccc2)cc1,geom_drugs,True,batch5,-4.897287368774414,0.2513628602027893,3.51082992553711,4.920918941497803,2.6660993099212646,1.0738064050674438,1.0,1.0,0.5909090638160706,0.0,2.318123579025269,0.0,0.0,4.1239423751831055,0.4628665745258331,0.0,0.7626304030418396,0.0,0.0,5.0,22.0,1.0,1.0,0.0,0.1164470016956329,-4.897287368774414
DXAIMXMFLYCVIN-UHFFFAOYSA-N,DXAIMXMFLYCVIN,CC1CCN(Cc2nc(Cl)c3c4c(sc3n2)CCC4)CC1,geom_drugs,True,batch5,-5.390921115875244,0.3044951856136322,0.6099690198898315,2.0295286178588867,3.3518078327178955,1.0157992839813232,1.0,1.0,0.8095238208770752,0.0,2.117753267288208,0.0,0.1115665584802627,3.929634571075439,0.5591608881950378,0.1274485737085342,0.6380981206893921,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.3571346998214721,-5.390921115875244
DXIGZJOOCQGMCY-UHFFFAOYSA-N,DXIGZJOOCQGMCY,CC(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1,geom_drugs,True,batch5,-6.193660736083984,0.3262453079223633,2.4956605434417725,1.650355339050293,2.492589950561523,0.7945519685745239,1.0,1.0,0.7777777910232544,1.0,1.9242483377456665,0.0,0.0,6.230233669281006,0.7441198825836182,0.0,0.2459882199764251,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.124177373945713,-6.193660736083984
DXJVPZQRDUMVJJ-UHFFFAOYSA-N,DXJVPZQRDUMVJJ,Cc1cc(C)c(S(=O)(=O)c2ccccc2F)c(=O)[nH]1,geom_drugs,True,batch5,-7.452668190002441,0.3018064200878143,1.0009162425994873,2.642244338989258,2.900543451309204,0.8298781514167786,1.0,1.0,0.9473684430122375,1.0,1.9605352878570557,0.0,0.0,3.8471522331237793,0.2548847496509552,0.0,1.0,0.0,0.0,6.0,20.0,4.0,1.0,0.116666667163372,0.49855837225914,-7.452668190002441
DXLHHWULCGOGII-UHFFFAOYSA-N,DXLHHWULCGOGII,COC(=O)c1cc(-c2cccc(OC)c2)n[nH]1,geom_drugs,True,batch5,-5.261970043182373,0.3858765065670013,2.6798503398895264,1.9207464456558228,2.3336987495422363,0.7404157519340515,1.0,0.94516521692276,0.7058823704719543,0.0,2.439955472946167,0.0,0.0151783302426338,5.323978900909424,0.7819482684135437,0.0468846410512924,0.3716044723987579,0.0,0.0,3.0,18.0,2.0,2.0,0.0280666667968034,0.1290507316589355,-5.261970043182373
DXMOCWRWXPCGHL-UHFFFAOYSA-N,DXMOCWRWXPCGHL,Cc1cccc(C)c1NC(=S)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-5.418168544769287,0.2589444518089294,2.7289090156555176,2.3647453784942627,2.0334157943725586,0.9739354848861694,1.0,0.9711086750030518,0.6499999761581421,0.0,2.2261159420013428,0.0,0.0,2.0470547676086426,0.535006582736969,0.0,0.8208497762680054,0.0,0.0,9.0,19.0,2.0,2.0,0.0,0.2134674191474914,-5.418168544769287
DXSCFHVBRXSUCM-UHFFFAOYSA-N,DXSCFHVBRXSUCM,O=C(CC(=O)c1c(F)cccc1Cl)c1ccccc1O,geom_drugs,True,batch5,-6.247292518615723,0.2859960198402405,1.930912494659424,3.21250319480896,2.574022054672241,0.8571756482124329,1.0,1.0,0.75,1.0,2.074470043182373,0.0,0.0,5.8374810218811035,0.0,0.0,0.6977435350418091,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.1236270368099212,-6.247292518615723
DXTABBBRFJTLOY-UHFFFAOYSA-N,DXTABBBRFJTLOY,Cc1ccccc1CC(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,-4.778695106506348,0.2677899301052093,2.094518661499023,3.35037899017334,2.6115894317626953,0.9299784898757936,1.0,1.0,0.75,0.0,2.182343006134033,0.0,0.0,3.3236753940582275,0.4190370440483093,0.0,0.8809258341789246,0.0,0.0,3.0,23.0,2.0,1.0,0.0,0.1519669145345688,-4.778695106506348
DXWLEKOGQNOELF-UHFFFAOYSA-N,DXWLEKOGQNOELF,Cc1ccccc1N=CC=C1OC(C)(C)C(C)(C)O1,geom_drugs,True,batch5,-4.910017013549805,0.2721105813980102,3.081667900085449,3.5659239292144775,1.8675827980041504,0.9298064708709716,1.0,1.0,0.6315789222717285,0.0,2.2329084873199463,0.0,0.0095016164705157,5.896230697631836,0.0,0.116982489824295,0.4118870496749878,0.0,0.0,13.0,23.0,3.0,2.0,0.0,0.1391634941101074,-4.910017013549805
DYFYZGAIKLZWSA-UHFFFAOYSA-N,DYFYZGAIKLZWSA,CC(C)C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1,geom_drugs,True,batch5,-4.555127143859863,0.2552456557750702,4.139286041259766,4.548332691192627,1.3896400928497314,0.8133046627044678,0.7676708698272705,0.4713665246963501,0.5789473652839661,1.0,1.9748480319976809,0.0,0.0012516109272837,6.0024638175964355,0.3261610269546509,0.0089163137599825,0.644424557685852,0.0,0.0,0.0,8.0,5.0,3.0,0.1191666647791862,0.1379218101501464,-4.555127143859863
DYJGYEDTUDSDDM-UHFFFAOYSA-N,DYJGYEDTUDSDDM,C=CCNC(=S)NN(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,-2.534231424331665,0.2262663841247558,4.081006050109863,4.54926061630249,1.3080427646636963,0.9527454972267152,0.8946895599365234,0.7457547783851624,0.5,1.0,1.9112548828125,0.0,0.0,5.373700141906738,0.0608730763196945,0.0,0.5067622661590576,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1885457187891006,-2.534231424331665
DYUBXIOBJIJGEB-UHFFFAOYSA-N,DYUBXIOBJIJGEB,CC(C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O,geom_drugs,True,batch5,-5.138216972351074,0.382663369178772,2.823347330093384,3.9244143962860103,2.170607089996338,0.7359139919281006,1.0,0.9970521926879884,0.7058823704719543,0.0,2.3408520221710205,0.0,0.0,6.5820088386535645,0.132000058889389,0.0,0.460302472114563,0.0,0.0,6.0,20.0,2.0,1.0,0.1018000021576881,0.1201037243008613,-5.138216972351074
DZNSSVMORJLCSW-UHFFFAOYSA-N,DZNSSVMORJLCSW,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-6.019965171813965,0.2771551311016083,0.6248053908348083,2.115895986557007,3.3802826404571533,0.8997562527656555,1.0,1.0,0.8421052694320679,0.0,2.1659324169158936,0.0,0.0,2.620899200439453,0.0,0.0,0.4210306406021118,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.2728657126426697,-6.019965171813965
DZSNJQUCTKIRGS-UHFFFAOYSA-N,DZSNJQUCTKIRGS,O=C(NC(=S)N1CCCCCC1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-5.990447044372559,0.2470334023237228,3.6322312355041504,2.8921592235565186,3.006247043609619,0.9881290197372437,1.0,0.9014156460762024,0.6000000238418579,1.0,2.0521771907806396,0.0,0.0,3.7591841220855713,0.5897952318191528,0.0,0.310584545135498,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.2202117294073104,-5.990447044372559
DZUWPBLNZRJMJU-QOKNQOGYSA-N,DZUWPBLNZRJMJU,CN1C[C@@H]2C[C@@H](C3=Cc4cc(Cl)ccc4OC3)N3CCC[C@@]23C1=O,geom_drugs,True,batch5,-6.415555477142334,0.2876009047031402,2.4801025390625,1.776577353477478,2.282834053039551,1.0924731492996216,1.0,1.0,0.7083333134651184,0.0,2.169482946395874,0.0,0.0815290808677673,4.582636833190918,0.4397095739841461,0.1314834356307983,0.2324838042259216,0.0,0.0,9.0,25.0,2.0,2.0,0.0,0.1605665236711502,-6.415555477142334
FAZQXBWAGRFSFP-UHFFFAOYSA-N,FAZQXBWAGRFSFP,Cc1cccc(NC(=S)N(C)Cc2cn(C)c3ccccc23)c1,geom_drugs,True,batch5,-4.659526824951172,0.2375704795122146,4.380403995513916,5.3767313957214355,3.2721519470214844,1.0933046340942385,0.946696639060974,0.7716982960700989,0.4347825944423675,0.0,2.31071400642395,0.0,0.0,4.626044750213623,0.2865356206893921,0.0,0.8122842907905579,0.0,0.0,9.0,15.0,1.0,1.0,0.0,0.2545410990715027,-4.659526824951172
FBHMLQDZBATYLG-UHFFFAOYSA-N,FBHMLQDZBATYLG,Cc1occc(=O)c1OC(=O)Nc1ccccc1,geom_drugs,True,batch5,-5.6314826011657715,0.371777206659317,2.1410183906555176,1.604904055595398,2.8575668334960938,0.765362024307251,1.0,0.8195165395736694,0.7777777910232544,0.0,2.1037189960479736,0.0,0.0285604186356067,1.805761456489563,0.6410209536552429,0.0464323796331882,0.6219862699508667,0.0,0.0,8.0,14.0,5.0,2.0,0.1423333287239074,0.1792364567518234,-5.6314826011657715
FBINQAXQJMMKOF-GZTJUZNOSA-N,FBINQAXQJMMKOF,O=C(Cc1ccccc1)N/N=C/c1ccccc1F,geom_drugs,True,batch5,-5.661098480224609,0.2927448451519012,3.2179694175720215,2.88275408744812,0.7263049483299255,0.8345233201980591,0.975325644016266,0.7704821825027466,0.6315789222717285,1.0,2.059342861175537,0.0,0.0,5.002835273742676,0.3363403975963592,0.0,0.3928250968456268,0.0,0.0,10.0,14.0,3.0,0.0,0.0,0.2058620005846023,-5.661098480224609
FBNGAGCTOBRTFJ-UHFFFAOYSA-N,FBNGAGCTOBRTFJ,CN(C)c1cccc(C(=O)Nc2cccc(F)c2)c1,geom_drugs,True,batch5,-5.232438564300537,0.2420120984315872,4.018050670623779,4.916257381439209,2.665291547775269,0.8525304794311523,0.8141247630119324,0.6707769632339478,0.5263158082962036,1.0,2.041053771972656,0.0,0.0,5.060497760772705,0.1369870901107788,0.0,0.8327256441116333,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.1375355124473571,-5.232438564300537
FBQVBLFJBLYVPZ-UHFFFAOYSA-N,FBQVBLFJBLYVPZ,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccccc1Cl,geom_drugs,True,batch5,-8.207600593566895,0.2698920965194702,1.5271456241607666,3.008540391921997,2.7577807903289795,0.9134050011634828,1.0,1.0,0.8571428656578064,1.0,2.065903425216675,0.0,0.0163230355829,2.1591532230377197,0.2754203379154205,0.0428011491894722,0.701713502407074,0.0,0.0,6.0,17.0,5.0,1.0,0.0,0.1695372760295868,-8.207600593566895
FBSLPNGRFNPWGO-UHFFFAOYSA-N,FBSLPNGRFNPWGO,Cc1ccc(NC(=S)NN2CCOCC2)c(C)c1,geom_drugs,True,batch5,-6.144410133361816,0.2724949419498443,1.7929214239120483,3.3569371700286865,2.280740261077881,0.8859641551971436,1.0,1.0,0.8333333134651184,1.0,1.852659821510315,0.0,0.0,2.932612895965576,0.591757595539093,0.0,0.7511239647865295,0.0,0.0,8.0,22.0,3.0,1.0,0.0,0.1907423585653305,-6.144410133361816
FBXAHPUMLDZSIE-UHFFFAOYSA-N,FBXAHPUMLDZSIE,Fc1ccccc1CNC(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.985126972198486,0.2650862038135528,2.6991262435913086,3.5621707439422607,2.739445686340332,0.9413906931877136,1.0,1.0,0.6818181872367859,0.0,2.2577555179595947,0.0,0.0001808561064535,7.265432357788086,0.3581545054912567,0.0112670408561825,0.7662174105644226,0.0,0.0,6.0,20.0,2.0,2.0,0.0,0.2884428203105926,-5.985126972198486
FBXNQYLSNIRUQD-UHFFFAOYSA-N,FBXNQYLSNIRUQD,CC1(C)CC(C2N3CC4(C)CN2CC(C)(C3)C4=O)CCO1,geom_drugs,True,batch5,-5.1954169273376465,0.2538428902626037,3.433095216751098,4.225990295410156,1.7713243961334229,1.0370465517044067,1.0,1.0,0.6666666865348816,1.0,2.0713486671447754,0.0,0.0243883598595857,5.040693759918213,0.0,0.1137828007340431,0.4972724318504333,0.0,0.0,6.0,28.0,3.0,1.0,0.0,0.1639372408390045,-5.1954169273376465
FCLMXEAPEVBCKQ-UHFFFAOYSA-O,FCLMXEAPEVBCKQ,OC1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch5,-6.197998046875,0.3173170089721679,2.6193716526031494,1.427480936050415,2.1265268325805664,0.9645304679870604,1.0,1.0,0.699999988079071,0.0,2.2846477031707764,0.0,0.1263996064662933,2.329119920730591,0.9466411471366882,0.1527887731790542,1.0,2.0,0.9949790239334106,10.0,23.0,2.0,2.0,0.0,0.1378368139266967,-6.197998046875
FCMYFDMCVMPKBP-UHFFFAOYSA-N,FCMYFDMCVMPKBP,Cc1[nH]nc2c1C(c1cccs1)C1=C(CC(C)(C)CC1=O)N2,geom_drugs,True,batch5,-5.9403076171875,0.2447365671396255,3.630136489868164,2.6689682006835938,1.5088481903076172,1.010408639907837,1.0,1.0,0.6363636255264282,1.0,1.66617751121521,0.0,0.0,2.8249287605285645,0.7091825604438782,0.0,0.5128334164619446,1.0,0.3608383536338806,8.0,23.0,2.0,2.0,0.0,0.1930282115936279,-5.9403076171875
FDFPTRMBOYUKQW-UHFFFAOYSA-N,FDFPTRMBOYUKQW,O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch5,-5.415374755859375,0.3087210059165954,3.635550975799561,4.714599609375,2.726710796356201,0.8101218342781067,0.9749765992164612,0.7198113203048706,0.6315789222717285,1.0,2.070162773132324,0.0,0.0,4.917130947113037,0.1293223053216934,0.0,0.8211539387702942,0.0,0.0,2.0,13.0,4.0,2.0,0.0,0.120240993797779,-5.415374755859375
FDGLZLUJQWNTSC-UHFFFAOYSA-N,FDGLZLUJQWNTSC,O=S1(=O)N=C2CCCCCN2C(c2ccccc2)N1,geom_drugs,True,batch5,-4.769716262817383,0.2981584966182709,3.878114461898804,4.3059234619140625,1.3221757411956787,0.8701362013816833,1.0,0.8754721879959106,0.5263158082962036,1.0,1.6371406316757202,0.0,0.0414298214018344,4.918873310089111,0.0,0.1734309643507003,0.321785569190979,0.0,0.0,5.0,18.0,2.0,0.0,0.0118000004440546,0.1640376150608062,-4.769716262817383
FDLYLYRMFNHKGB-UHFFFAOYSA-N,FDLYLYRMFNHKGB,Cc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1,geom_drugs,True,batch5,-7.0531792640686035,0.3010757565498352,2.1131811141967773,3.3974051475524902,2.4437665939331055,0.9168745279312134,1.0,1.0,0.75,1.0,2.0800936222076416,0.0,0.0879966467618942,1.8034453392028809,0.9371258020401,0.1432927846908569,0.5330522060394287,1.0,0.8756100535392761,7.0,23.0,4.0,2.0,0.0,0.1689508110284805,-7.0531792640686035
FDOXNJWMRVHSSC-UHFFFAOYSA-N,FDOXNJWMRVHSSC,O=C(O)c1cccc(NCc2cccnc2)c1,geom_drugs,True,batch5,-5.131141185760498,0.3745112121105194,3.4201529026031494,3.1371898651123047,0.868451714515686,0.7460358142852783,1.0,0.9192217588424684,0.7058823704719543,0.0,2.1063599586486816,0.0,0.0,3.945866107940674,0.4878259003162384,0.0,1.0,0.0,0.0,4.0,17.0,2.0,3.0,0.0185000002384185,0.2609815597534179,-5.131141185760498
FEMRMDZVGXGBTC-UHFFFAOYSA-N,FEMRMDZVGXGBTC,CC(C)N1C(=O)CCC1C(=O)NC1CCCC1,geom_drugs,True,batch5,-5.749831676483154,0.2966472506523132,1.151271104812622,1.2305057048797607,3.064326047897339,0.8559426665306091,1.0,1.0,0.9411764740943908,0.0,2.2689406871795654,0.0,0.0,1.5513542890548706,0.5928735136985779,0.0,1.0,1.0,0.6407867670059204,16.0,28.0,4.0,1.0,0.0,0.2281699627637863,-5.749831676483154
FEPJEXLFDUWIAV-UHFFFAOYSA-N,FEPJEXLFDUWIAV,C=CCNC(=S)N1CCc2c([nH]c3ccccc23)C1C,geom_drugs,True,batch5,-5.913304328918457,0.2419078350067138,3.70784592628479,2.3686230182647705,0.9983205795288086,0.9563010931015016,1.0,0.9929835200309752,0.6499999761581421,2.0,1.9761985540390017,0.0,0.0,5.0803399085998535,0.8825832605361938,0.0,0.577154278755188,0.0,0.0,8.0,18.0,2.0,3.0,0.0,0.210790753364563,-5.913304328918457
FEUKXAYBBVOZJE-UHFFFAOYSA-N,FEUKXAYBBVOZJE,NC(=O)NC(Cc1ccccc1)c1ccccc1,geom_drugs,True,batch5,-5.78415584564209,0.302709549665451,3.641197443008423,4.784347057342529,2.3646960258483887,0.8333476781845093,1.0,0.8714034557342529,0.6111111044883728,1.0,1.755914568901062,0.0,0.0068257423117756,5.319468021392822,0.2857770323753357,0.041967038065195,0.7427635192871094,0.0,0.0,2.0,17.0,2.0,1.0,0.0,0.1812669187784195,-5.78415584564209
FFGRYKWOECJZEZ-UHFFFAOYSA-N,FFGRYKWOECJZEZ,CC(C)NC(=S)NN=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch5,-4.399877071380615,0.2464953362941742,4.395320415496826,4.809876441955566,1.4719783067703247,0.9704946279525756,0.948107898235321,0.6241747736930847,0.4761904776096344,0.0,2.378843069076538,0.0,0.0,3.1892757415771484,0.5825724601745605,0.0,1.0,0.0,0.0,9.0,13.0,3.0,1.0,0.0,0.120305135846138,-4.399877071380615
FFUIRTDWHVKULK-UHFFFAOYSA-N,FFUIRTDWHVKULK,CC(C)NC(=O)COc1cccc2ccccc12,geom_drugs,True,batch5,-5.218667984008789,0.3047441840171814,0.1887674033641815,1.925354480743408,3.2711734771728516,0.8414623737335205,1.0,1.0,0.9444444179534912,0.0,2.2604892253875732,0.0,0.0,3.0280416011810303,0.5699934959411621,0.0,0.7568464279174805,0.0,0.0,4.0,23.0,3.0,2.0,0.0,0.2273470610380172,-5.218667984008789
FFZGJXPHJKGRRR-UHFFFAOYSA-N,FFZGJXPHJKGRRR,CNC(=O)c1cccn1-c1ccsc1C(=O)OC,geom_drugs,True,batch5,-3.4331870079040527,0.1819486916065216,5.2872467041015625,5.260213375091553,0.7508689761161804,0.8077706098556519,0.4343730509281158,0.3728773891925812,0.2777777910232544,1.0,2.0181586742401123,0.0,0.0149410041049122,5.348200798034668,0.6113853454589844,0.0473610982298851,0.7420960068702698,0.0,0.0,2.0,6.0,1.0,2.0,0.0010999999940395,0.2485459893941879,-3.4331870079040527
FGDWJASBDSWETK-CAOOACKPSA-N,FGDWJASBDSWETK,CC1CCCC(C)N1/N=C/c1cc(Br)c(O)c(Br)c1,geom_drugs,True,batch5,-4.325143337249756,0.2478540986776352,2.146202802658081,1.7610372304916382,2.5064697265625,0.9816774129867554,1.0,1.0,0.6842105388641357,1.0,2.0824055671691895,0.0,0.0,6.797894477844238,0.5921207070350647,0.0,0.3610105514526367,0.0,0.0,6.0,28.0,2.0,0.0,0.0,0.1987960487604141,-4.325143337249756
FGKIOURGWVDTQU-UHFFFAOYSA-N,FGKIOURGWVDTQU,Cc1cc(C)cc(NC(=O)c2cc(C)nn2C)c1,geom_drugs,True,batch5,-5.471038818359375,0.3055904507637024,0.927806794643402,2.4952640533447266,2.843602418899536,0.840028703212738,1.0,0.9670400023460388,0.8333333134651184,0.0,2.37419056892395,0.0,0.0,1.6081067323684692,0.3970602750778198,0.0,0.7911567687988281,0.0,0.0,5.0,17.0,4.0,1.0,0.0,0.1750436127185821,-5.471038818359375
FGMVXDLCOWYYQV-UHFFFAOYSA-N,FGMVXDLCOWYYQV,CCOc1ccccc1NC(=S)Nc1ccccc1F,geom_drugs,True,batch5,-4.754545211791992,0.2521709501743316,5.111547946929932,5.15862512588501,0.300512284040451,0.9146093130111694,1.0,0.8973469734191895,0.550000011920929,2.0,1.8633551597595217,0.0,0.0,5.491804599761963,0.3747427463531494,0.0,0.799513578414917,0.0,0.0,6.0,18.0,2.0,3.0,0.0,0.1719415336847305,-4.754545211791992
FGNLSGVUFMHDMX-UHFFFAOYSA-N,FGNLSGVUFMHDMX,COc1ccc(NC(=S)N2CCCC2)c(OC)c1,geom_drugs,True,batch5,-5.671151161193848,0.2871839702129364,0.8926694393157959,1.0606729984283447,2.7361669540405273,0.8751541376113892,1.0,1.0,0.8888888955116272,0.0,2.2462198734283447,0.0,0.0,2.187713623046875,0.0,0.0,0.2065263241529464,0.0,0.0,9.0,24.0,3.0,3.0,0.0,0.4012684524059295,-5.671151161193848
FGRSIROENMMPIB-UHFFFAOYSA-N,FGRSIROENMMPIB,Cc1cnc(NC(=O)CC(C)c2ccccc2)s1,geom_drugs,True,batch5,-4.541828155517578,0.2432543635368347,3.2961862087249756,3.726827383041382,1.637940764427185,0.8618781566619873,0.8387470841407776,0.5463443398475647,0.5555555820465088,1.0,2.0462164878845215,0.0,0.0,4.418740272521973,0.0,0.0,0.0872019827365875,0.0,0.0,4.0,10.0,3.0,1.0,0.0,0.1526445597410202,-4.541828155517578
FGSGBQAQSPSRJK-UHFFFAOYSA-N,FGSGBQAQSPSRJK,S=C=Nc1cccc(C2(N3CCCCC3)CCCCC2)c1,geom_drugs,True,batch5,-5.010044574737549,0.1943414211273193,4.3762407302856445,5.1496171951293945,1.5466934442520142,1.056057333946228,0.7691609859466553,0.6201061010360718,0.4285714328289032,0.0,2.3439459800720215,0.0,0.0001877517352113,7.936548233032227,0.1171521842479705,0.1024356186389923,0.0713894292712211,0.0,0.0,3.0,11.0,1.0,0.0,0.0,0.213358074426651,-5.010044574737549
FGSYDLODIWBCNZ-UHFFFAOYSA-N,FGSYDLODIWBCNZ,C=CCn1c(=N)n(CC(=O)OC)c2ccccc21,geom_drugs,True,batch5,-4.472185134887695,0.2925100028514862,4.309177398681641,4.08388614654541,0.7246159315109253,0.8163440823554993,0.8467174172401428,0.4985260963439941,0.5555555820465088,1.0,1.941433906555176,0.0,0.0447715520858764,3.420797348022461,0.4374189078807831,0.0453205592930316,0.6059885621070862,0.0,0.0,3.0,10.0,5.0,1.0,0.0001666666648816,0.1831884980201721,-4.472185134887695
FGWXEXUSDQKKKR-UHFFFAOYSA-O,FGWXEXUSDQKKKR,O=C1CSC(c2ccccc2F)N1CC[NH+]1CCCCC1,geom_drugs,True,batch5,-5.410265922546387,0.27619269490242,2.4838147163391113,3.9928441047668457,2.317496538162231,1.008630871772766,1.0,1.0,0.7142857313156128,0.0,2.2256314754486084,0.0,0.0473341606557369,1.5638121366500854,0.8377763032913208,0.0924353897571563,1.0,0.0,0.0,8.0,28.0,3.0,2.0,0.0,0.2132224440574646,-5.410265922546387
FHGOJOCCKBAYLC-UHFFFAOYSA-N,FHGOJOCCKBAYLC,CC(C)(C)c1ccccc1OCCN1CCCC1,geom_drugs,True,batch5,-5.1084184646606445,0.2862245440483093,2.396696090698242,1.7703138589859009,2.773731470108032,0.9366881847381592,1.0,1.0,0.7222222089767456,0.0,2.212832450866699,0.0,0.0447065122425556,5.371885299682617,0.5793161988258362,0.1453857421875,0.4536952376365661,0.0,0.0,15.0,27.0,1.0,2.0,0.0,0.2737013697624206,-5.1084184646606445
FHHYJFDESFRWLW-UHFFFAOYSA-N,FHHYJFDESFRWLW,O=C(Cc1ccccc1Cl)NCc1cccnc1,geom_drugs,True,batch5,-6.312967777252197,0.3114449083805084,1.2045451402664185,2.596923589706421,3.0581653118133545,0.8304516077041626,1.0,1.0,0.7777777910232544,0.0,2.221457004547119,0.0,0.0,2.577143907546997,0.7902259230613708,0.0,0.9042732119560242,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1867455244064331,-6.312967777252197
FHMIMWWQRYDTRF-VMPITWQZSA-N,FHMIMWWQRYDTRF,O=C(/C=C/c1ccc(F)cc1)NCc1cccs1,geom_drugs,True,batch5,-5.673731327056885,0.3213084936141968,2.4628965854644775,3.9447543621063232,2.2716193199157715,0.8154265284538269,1.0,0.9192217588424684,0.7222222089767456,0.0,2.285672187805176,0.0,0.0,2.505944013595581,0.7767060399055481,0.0,1.0,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1419140249490738,-5.673731327056885
FHNPPLVMNBLNFV-UHFFFAOYSA-N,FHNPPLVMNBLNFV,CC12CCC(C(=O)Nc3c(Cl)cccc3Cl)(C(Br)C1=O)C2(C)C,geom_drugs,True,batch5,-4.981014728546143,0.2504515647888183,3.138069868087769,4.341192722320557,2.2822794914245605,1.1236416101455688,1.0,1.0,0.6521739363670349,0.0,2.2938685417175293,0.0,0.0,4.011798858642578,0.0,0.0,0.3098770380020141,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.2050280719995498,-4.981014728546143
FHOZTGQNSUZCIN-UHFFFAOYSA-N,FHOZTGQNSUZCIN,CC(C)(C)c1ccc(Oc2ccc(N)cc2)cc1,geom_drugs,True,batch5,-6.335587978363037,0.2791895270347595,1.6779320240020752,1.2734161615371704,2.52351975440979,0.87082439661026,1.0,1.0,0.8333333134651184,1.0,2.0494189262390137,0.0,0.0,5.83551025390625,0.0,0.0,0.4337390959262848,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1635361164808273,-6.335587978363037
FHYOYRGPXCHVBV-UHFFFAOYSA-N,FHYOYRGPXCHVBV,Cc1cc(O)ccc1NC1=CC(=O)CC(C)(C)C1,geom_drugs,True,batch5,-6.917221546173096,0.2723006904125213,2.194077968597412,3.4367973804473877,2.2190306186676025,0.8644014596939087,1.0,1.0,0.7777777910232544,2.0,1.817429542541504,0.0,0.0,4.014218807220459,0.179560050368309,0.0,0.3083053231239319,1.0,0.4012475311756134,10.0,20.0,2.0,2.0,0.0,0.1755887866020202,-6.917221546173096
FIBNRQLTJHSITF-UHFFFAOYSA-N,FIBNRQLTJHSITF,COc1ccc2nc(C)c(C(=O)NN)cc2c1,geom_drugs,True,batch5,-6.287891387939453,0.3611959815025329,2.48869252204895,1.8649041652679443,2.0283777713775635,0.7501361966133118,1.0,0.9929835200309752,0.7647058963775635,1.0,1.9165666103363037,0.0,0.0,4.4092841148376465,0.7683292627334595,0.0,0.446328729391098,0.0,0.0,0.0,18.0,2.0,1.0,0.1149333342909812,0.1328841894865036,-6.287891387939453
FICYWTWPXNYAFA-UHFFFAOYSA-N,FICYWTWPXNYAFA,CCc1nc(N)c(C#N)c(-c2cccnc2)c1C,geom_drugs,True,batch5,-3.642831325531006,0.2317059338092804,5.35744047164917,4.4141435623168945,0.9639865756034852,0.8125877976417542,0.6337834596633911,0.5722878575325012,0.3888888955116272,0.0,2.395411968231201,0.0,0.0,8.220154762268066,0.4287489056587219,0.0,0.3472106456756592,0.0,0.0,3.0,9.0,1.0,0.0,0.0649583339691162,0.1355707347393036,-3.642831325531006
FINBYCRZTUVPHN-UHFFFAOYSA-N,FINBYCRZTUVPHN,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1,geom_drugs,True,batch5,-5.752410411834717,0.3420827984809875,0.1261208653450012,1.8255681991577148,3.4244723320007324,0.8946523070335388,1.0,1.0,0.9444444179534912,0.0,2.25437331199646,0.0,0.1400750875473022,2.994234561920166,0.866018533706665,0.1415656358003616,0.8277493715286255,0.0,0.0,11.0,26.0,4.0,1.0,0.0,0.2148597091436386,-5.752410411834717
FINJKUIRADDEAG-UHFFFAOYSA-N,FINJKUIRADDEAG,O=C1NN=C(c2ccc(Cl)cc2)CC1c1cccc(Br)c1,geom_drugs,True,batch5,-6.193995475769043,0.2506375610828399,2.3523151874542236,1.409249186515808,1.826757788658142,0.9633548259735109,1.0,1.0,0.6666666865348816,1.0,1.921613693237305,0.0,0.0,3.697200059890747,0.4976721405982971,0.0,0.465822160243988,0.0,0.0,5.0,19.0,2.0,0.0,0.0,0.1722517311573028,-6.193995475769043
FIQOSSLORKDEGE-UHFFFAOYSA-N,FIQOSSLORKDEGE,O=C(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1,geom_drugs,True,batch5,-4.902772903442383,0.2252441793680191,4.165894985198975,4.255242347717285,1.1731491088867188,0.9901935458183287,0.9138299822807312,0.7704821825027466,0.5,1.0,2.0843913555145264,0.0,0.0,4.066910743713379,0.2975856065750122,0.0,0.7586829662322998,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.2297262549400329,-4.902772903442383
FITXPAKMKGDVCE-UHFFFAOYSA-N,FITXPAKMKGDVCE,O=[N+]([O-])c1ccc(NC(=S)N2CCCC2)cc1,geom_drugs,True,batch5,-4.600081920623779,0.2762948870658874,4.169541835784912,5.325188636779785,2.093893527984619,0.7812473177909851,0.7196574211120605,0.5463443398475647,0.529411792755127,0.0,2.265892505645752,0.0,0.0,2.833615303039551,0.0,0.0,0.7148734331130981,0.0,0.0,2.0,10.0,3.0,0.0,0.0,0.1344285905361175,-4.600081920623779
FJBODCBBWLJUEK-UHFFFAOYSA-N,FJBODCBBWLJUEK,Cc1cccc(NS(=O)(=O)Cc2ccccc2)c1C,geom_drugs,True,batch5,-5.856040954589844,0.2666094899177551,1.7753905057907104,1.7973939180374146,2.846614122390747,0.9012759923934937,1.0,1.0,0.7894737124443054,1.0,2.0335216522216797,0.0,0.0,0.7808439135551453,0.8934956192970276,0.0,1.0,1.0,0.9697540402412416,5.0,20.0,3.0,0.0,0.0,0.2231411635875702,-5.856040954589844
FJCYFMUEKMQFSY-UHFFFAOYSA-N,FJCYFMUEKMQFSY,CC(C)(C)NNC(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.945578098297119,0.2265682369470596,3.44411039352417,4.3017449378967285,3.078770399093628,0.8903225660324097,0.8595577478408813,0.7721186280250549,0.5789473652839661,2.0,1.9578964710235596,0.0,0.0021064332686364,0.541032612323761,0.9892794489860536,0.0123360147699713,1.0,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.3097377717494964,-5.945578098297119
FJDPPTOYQQGZCG-UHFFFAOYSA-N,FJDPPTOYQQGZCG,Cc1c(-c2ccc(F)cc2)[n+](=O)c2c(n1[O-])CCCCC2,geom_drugs,True,batch5,-4.804836273193359,0.2324808984994888,4.140100002288818,4.7501373291015625,1.6885725259780884,0.935225784778595,0.8619430661201477,0.7445386648178101,0.523809552192688,0.0,2.2032203674316406,0.0,0.00118436710909,7.36289119720459,0.1143953502178192,0.1803269982337951,0.3250682950019836,0.0,0.0,4.0,13.0,2.0,0.0,0.0,0.1510103344917297,-4.804836273193359
FJNMXQMHEIWMQI-UHFFFAOYSA-N,FJNMXQMHEIWMQI,COC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1,geom_drugs,True,batch5,-5.50054931640625,0.3905657529830932,0.506386399269104,1.9196964502334597,3.4120306968688965,0.7408458590507507,1.0,0.9670400023460388,0.9411764740943908,0.0,2.39365816116333,0.0,0.0263687837868928,4.714352607727051,0.3335490822792053,0.0467819161713123,0.7775248289108276,0.0,0.0,3.0,16.0,5.0,2.0,0.0701666697859764,0.1440581679344177,-5.50054931640625
FKFSBPSKNWSTQS-UHFFFAOYSA-N,FKFSBPSKNWSTQS,O=C(Nc1ccc2c(c1)CCC2)Nc1ccccc1F,geom_drugs,True,batch5,-6.4743876457214355,0.274709016084671,3.002054214477539,4.467073440551758,2.317092180252075,0.8703656196594238,1.0,0.9711086750030518,0.6499999761581421,2.0,2.0056638717651367,0.0,0.0117836883291602,4.755537509918213,0.1927519291639328,0.0431545451283454,0.5916797518730164,0.0,0.0,4.0,19.0,3.0,0.0,0.0,0.1521274894475937,-6.4743876457214355
FKKSWBBZJQVWNP-OVCLIPMQSA-N,FKKSWBBZJQVWNP,O=C(N/N=C/c1ccc[nH]1)c1ccc(Cl)cc1,geom_drugs,True,batch5,-5.615515232086182,0.356259673833847,0.6521164178848267,1.238663911819458,3.2528371810913086,0.7562437057495117,1.0,0.8413913249969482,0.8235294222831726,1.0,1.9945454597473145,0.0,0.0,1.2862591743469238,0.6870591044425964,0.0,1.0,0.0,0.0,2.0,14.0,4.0,1.0,0.0,0.1429348140954971,-5.615515232086182
FKKZRWUDFFVIEL-UHFFFAOYSA-N,FKKZRWUDFFVIEL,CC#CP(=O)(OCC)C(O)(c1ccccc1)C(F)(F)F,geom_drugs,True,batch5,-2.370727777481079,0.1628339886665344,5.89490270614624,6.840638637542725,1.7390514612197876,0.9068100452423096,0.5919969081878662,0.424764335155487,0.3000000119209289,1.0,1.7935055494308472,0.0,0.00031685931026,7.03715705871582,0.1410467475652694,0.0251483730971813,0.260800302028656,0.0,0.0,2.0,9.0,1.0,0.0,0.0,0.150030568242073,-2.370727777481079
FKRMGRMQSZAAGM-ALCCZGGFSA-N,FKRMGRMQSZAAGM,COc1cccc(/C=C2\NC(=O)NC2=O)c1O,geom_drugs,True,batch5,-5.508409023284912,0.3676306009292602,3.814730167388916,4.015881061553955,1.0820528268814087,0.7042580842971802,0.8549148440361023,0.5682191252708435,0.6470588445663452,1.0,1.944095015525818,0.0,0.0151554876938462,2.013258934020996,0.129482239484787,0.0431032553315162,1.0,0.0,0.0,2.0,9.0,4.0,2.0,0.3073333203792572,0.1482158154249191,-5.508409023284912
FKRZWJJUNVFVGY-UHFFFAOYSA-N,FKRZWJJUNVFVGY,CC(C)Nc1cc(C(F)(F)F)nc(-c2ccccn2)n1,geom_drugs,True,batch5,-5.138381481170654,0.2772975265979767,3.6836845874786377,2.728635311126709,1.40255606174469,0.854451596736908,0.9521164894104004,0.7676295638084412,0.6000000238418579,1.0,1.7400132417678833,0.0,0.0040567489340901,5.2381086349487305,0.6504361629486084,0.011459894478321,0.2525928616523742,0.0,0.0,2.0,12.0,3.0,1.0,0.0,0.2092205286026001,-5.138381481170654
FKZKVUKCZQXVJP-UHFFFAOYSA-N,FKZKVUKCZQXVJP,Cc1ccc(NC(=S)NCC2CCCO2)cc1C,geom_drugs,True,batch5,-5.442708969116211,0.2555430233478546,3.112713575363159,1.900472402572632,1.3996365070343018,0.9043154120445251,1.0,0.8973469734191895,0.6666666865348816,2.0,1.975446701049805,0.0,0.0,2.8628079891204834,0.7516979575157166,0.0,0.3233592808246612,2.0,1.971019983291626,9.0,18.0,2.0,2.0,0.0,0.1615364402532577,-5.442708969116211
FKZYCTXVFQAFKU-UHFFFAOYSA-N,FKZYCTXVFQAFKU,Cc1ccc(O)c(C2=NCCNC(C(F)(F)C(F)F)=C2)c1,geom_drugs,True,batch5,-6.081174373626709,0.2659620642662048,3.8221051692962646,3.358408212661743,3.0070855617523193,0.8875125646591187,0.971724271774292,0.8227894902229309,0.6190476417541504,1.0,1.965059518814087,0.0,0.0026022167876362,1.8045090436935425,0.1982616633176803,0.0084685534238815,1.0,0.0,0.0,4.0,15.0,2.0,2.0,0.0,0.2128358483314514,-6.081174373626709
FLEGFEVJIZLSOK-UHFFFAOYSA-N,FLEGFEVJIZLSOK,CC(C)(C)c1ccc(S(=O)(=O)N2CCSC2)cc1,geom_drugs,True,batch5,-5.855949878692627,0.2713215947151184,1.5717403888702393,1.1109565496444702,2.5838112831115723,0.9173907041549684,1.0,0.9711086750030518,0.8333333134651184,0.0,2.2496604919433594,0.0,0.0,2.715643882751465,0.0,0.0,0.7608639597892761,0.0,0.0,11.0,19.0,3.0,0.0,0.0,0.2442559450864792,-5.855949878692627
FLIMLUJSIMFQMX-UHFFFAOYSA-N,FLIMLUJSIMFQMX,O=C(CCc1ccccc1)Nc1ccc(F)cc1F,geom_drugs,True,batch5,-5.755064010620117,0.3144451081752777,2.567797899246216,2.078193426132202,2.92755126953125,0.8257490992546082,1.0,0.9970521926879884,0.6315789222717285,0.0,2.216592788696289,0.0,0.0,1.5791534185409546,0.768415093421936,0.0,1.0,1.0,0.785341203212738,8.0,20.0,2.0,1.0,0.0,0.1757289767265319,-5.755064010620117
FLYHLXQMCFIHLI-UHFFFAOYSA-N,FLYHLXQMCFIHLI,Fc1ccccc1C1c2cccn2CCN1C(=S)Nc1ccc(Br)cc1,geom_drugs,True,batch5,-4.64107084274292,0.2400065511465072,4.837466716766357,4.8741607666015625,1.3378068208694458,1.1804730892181396,0.959578275680542,0.7230842709541321,0.4230769276618957,0.0,2.1207149028778076,0.0,0.0,4.139217853546143,0.4467153549194336,0.0,0.7669694423675537,0.0,0.0,4.0,12.0,2.0,3.0,0.0,0.1899249851703643,-4.64107084274292
FMDDPOAYCIIAPA-UHFFFAOYSA-N,FMDDPOAYCIIAPA,CCn1c2ccccc2c2cc(CC(N)=O)ccc21,geom_drugs,True,batch5,-6.231890678405762,0.2968911230564117,3.212769031524658,4.390385627746582,2.2821061611175537,0.855483889579773,1.0,0.8932783007621765,0.6842105388641357,0.0,2.1215991973876953,0.0,0.0,0.8396053910255432,0.8983293771743774,0.0,1.0,1.0,0.945669412612915,5.0,16.0,3.0,2.0,0.0,0.2128903269767761,-6.231890678405762
FMEVHXOEAIVOOJ-UHFFFAOYSA-N,FMEVHXOEAIVOOJ,CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(F)cc2)C2=C1c1ccccc1C2=O,geom_drugs,True,batch5,-3.5159764289855957,0.2261850386857986,4.624292850494385,4.563436031341553,0.6247522830963135,1.3830537796020508,0.9847391843795776,0.86733478307724,0.3870967626571655,2.0,1.9908688068389893,0.0,0.0,6.375576019287109,0.5183930993080139,0.0,0.938078224658966,0.0,0.0,9.0,15.0,2.0,2.0,0.0,0.4618521630764007,-3.5159764289855957
FMMHNMZYUSRVGE-UHFFFAOYSA-N,FMMHNMZYUSRVGE,CNCC(O)Cn1c2c(c3ccccc31)CCCC2,geom_drugs,True,batch5,-4.09698486328125,0.2106029093265533,6.259359359741211,6.496874809265137,1.161152958869934,0.9200286865234376,0.6459426283836365,0.4766512811183929,0.3157894611358642,2.0,1.9932950735092163,0.0,0.1079503744840622,4.291956901550293,0.3533022403717041,0.1454400718212127,0.9302939176559448,0.0,0.0,2.0,11.0,2.0,2.0,0.0,0.1200375854969024,-4.09698486328125
FMMHNTSPPMOXDF-UHFFFAOYSA-N,FMMHNTSPPMOXDF,CSc1ccccc1NC(=O)CN1CCCCC1,geom_drugs,True,batch5,-6.289417743682861,0.2900324761867523,1.1045336723327637,2.586653232574463,3.0369486808776855,0.9024516344070436,1.0,1.0,0.8333333134651184,0.0,2.103961944580078,0.0,0.0307541601359844,4.24888277053833,0.0,0.0809807404875755,0.2388020306825637,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.133040964603424,-6.289417743682861
FMPUHOACZNJKHF-UHFFFAOYSA-N,FMPUHOACZNJKHF,CC1(C)Cc2c(sc3nc4n(c(=N)c23)CCCCC4)CO1,geom_drugs,True,batch5,-5.819018363952637,0.2472662180662155,4.611843585968018,5.2103495597839355,1.591692566871643,0.986236572265625,1.0,0.9232904314994812,0.5714285969734192,1.0,1.8873001337051392,0.0,0.0,5.5657525062561035,0.3624661862850189,0.0,0.3208085894584656,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.169169083237648,-5.819018363952637
FMYUMDAHAUUEHG-UHFFFAOYSA-N,FMYUMDAHAUUEHG,CCCn1nnnc1NCc1ccccc1F,geom_drugs,True,batch5,-5.686506271362305,0.3593612909317016,1.1739944219589231,1.2161530256271362,3.0702965259552,0.7648171782493591,1.0,0.9220743179321288,0.8823529481887817,0.0,2.3338587284088135,0.0,0.0,2.0083587169647217,0.5152247548103333,0.0,1.0,0.0,0.0,9.0,18.0,5.0,1.0,0.0,0.1550458371639251,-5.686506271362305
FNOYRQVLANXJJS-YRNVUSSQSA-N,FNOYRQVLANXJJS,Cc1ccc(S(=O)(=O)/C=C2\NC(=O)CS2)cc1,geom_drugs,True,batch5,-6.255307197570801,0.3489286303520202,0.555485188961029,1.8553282022476196,3.2960822582244873,0.7779784798622131,1.0,0.86733478307724,0.8823529481887817,0.0,2.2571322917938232,0.0,0.0,5.825343132019043,0.0,0.0,0.0879507586359977,0.0,0.0,3.0,15.0,3.0,0.0,0.0405000001192092,0.1869044005870819,-6.255307197570801
FNRZELKPNZGJQM-UHFFFAOYSA-N,FNRZELKPNZGJQM,CNc1ccc(OC(F)F)cc1C(=O)c1ccccc1,geom_drugs,True,batch5,-5.918052673339844,0.2972516119480133,1.6369264125823977,3.0315301418304443,2.1893386840820312,0.8575484156608582,1.0,1.0,0.800000011920929,0.0,2.2863783836364746,0.0,0.0032250750809907,4.994143486022949,0.5761955380439758,0.0072116209194064,0.8867563605308533,0.0,0.0,7.0,24.0,2.0,2.0,0.0,0.6912858486175537,-5.918052673339844
FNUATPIDZQSFPD-UHFFFAOYSA-N,FNUATPIDZQSFPD,CCCCCc1nc2c(c3c1CCCC3)CCCC2,geom_drugs,True,batch5,-4.482357025146484,0.2589609920978546,4.552667617797852,5.363509178161621,2.0312588214874268,0.9833405017852784,1.0,0.927359104156494,0.4736842215061188,1.0,1.965588092803955,0.0,0.0251685585826635,5.163398265838623,0.0,0.1319569945335388,0.2931002080440521,0.0,0.0,5.0,20.0,1.0,0.0,0.0,0.1224789544939994,-4.482357025146484
FNUNALVHIOTNGO-UHFFFAOYSA-N,FNUNALVHIOTNGO,O=C(NNC(=S)Nc1ccccc1Cl)C1CC1,geom_drugs,True,batch5,-5.077094554901123,0.3255602121353149,2.949914932250977,4.002985000610352,2.647974967956543,0.80929034948349,1.0,0.7076653242111206,0.7058823704719543,0.0,2.234302520751953,0.0,0.0,6.5862298011779785,0.0,0.0,0.5079601407051086,0.0,0.0,3.0,12.0,3.0,1.0,0.0,0.1940249800682068,-5.077094554901123
FODXHNGBBQDMQS-UHFFFAOYSA-N,FODXHNGBBQDMQS,O=S(=O)(NCc1ccccn1)c1ccc(Cl)s1,geom_drugs,True,batch5,-5.015587329864502,0.3148906528949737,3.260272741317749,4.220737457275391,2.015087366104126,0.7925161123275757,0.9084870219230652,0.6719930768013,0.5882353186607361,0.0,2.132439613342285,0.0,0.0,5.207340240478516,0.3922263979911804,0.0,0.8664543628692627,0.0,0.0,1.0,13.0,2.0,0.0,0.0,0.3117215037345886,-5.015587329864502
FOFKENPMWRYHAP-CXUHLZMHSA-N,FOFKENPMWRYHAP,O=C(N/N=C/c1cccnc1)c1ccccc1Br,geom_drugs,True,batch5,-5.532845497131348,0.325217992067337,1.0949500799179075,2.3489770889282227,2.8114914894104004,0.8097777962684631,1.0,1.0,0.8333333134651184,0.0,2.2323691844940186,0.0,0.0,1.6909196376800537,0.4036550521850586,0.0,0.7968676090240479,0.0,0.0,1.0,16.0,3.0,0.0,0.0,0.1549760401248932,-5.532845497131348
FOHUFBDYHGPCAD-UHFFFAOYSA-N,FOHUFBDYHGPCAD,COc1ccc2[nH]c(C)c(C(=O)CN(C)C)c2c1,geom_drugs,True,batch5,-6.134359359741211,0.286925196647644,3.5583584308624268,4.4731764793396,2.1615219116210938,0.8513835072517395,0.9888078570365906,0.8454599976539612,0.6111111044883728,1.0,1.7393670082092283,0.0,0.0013680772390216,7.1574201583862305,0.0,0.137255847454071,0.471493661403656,0.0,0.0,4.0,16.0,2.0,3.0,0.0,0.0991015061736106,-6.134359359741211
FOMQFECURSZKJQ-UHFFFAOYSA-N,FOMQFECURSZKJQ,CCC(NC(=O)c1ccncc1)c1ccccc1,geom_drugs,True,batch5,-5.6856513023376465,0.2985619008541107,3.7059593200683594,4.500017166137695,2.28717041015625,0.8350967764854431,1.0,0.9711086750030518,0.6666666865348816,1.0,1.9696332216262815,0.0,0.0,5.320473670959473,0.2028455883264541,0.0,0.1535999029874801,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.179589495062828,-5.6856513023376465
FOMSAFIEOXGYOB-UHFFFAOYSA-N,FOMSAFIEOXGYOB,CC(Oc1ccccc1)C(=O)Nc1ccccc1F,geom_drugs,True,batch5,-5.62117338180542,0.2967540919780731,3.4972310066223145,4.407033443450928,2.530945062637329,0.8380788564682007,1.0,0.8973469734191895,0.5789473652839661,1.0,1.842119097709656,0.0,0.0,4.801527976989746,0.2187677323818206,0.0,0.6961264610290527,0.0,0.0,1.0,17.0,2.0,1.0,0.0,0.1625026613473892,-5.62117338180542
FONFTLOPBJYBRD-UHFFFAOYSA-N,FONFTLOPBJYBRD,Cc1nc2ccccc2n2c(O)c(CC(=O)O)cc12,geom_drugs,True,batch5,-5.467714786529541,0.2978391349315643,4.058681964874268,4.550877571105957,1.4366748332977295,0.7908530235290527,0.8752713799476624,0.6201061010360718,0.5789473652839661,1.0,1.828481912612915,0.0,0.0,5.107084274291992,0.0905304625630378,0.0,0.1092929914593696,0.0,0.0,0.0,11.0,4.0,3.0,0.1977333277463913,0.2794801890850067,-5.467714786529541
FOOZFIIYPGXXRD-UHFFFAOYSA-N,FOOZFIIYPGXXRD,CC(NC(=O)c1ccc(Br)cc1Br)c1ccccc1,geom_drugs,True,batch5,-5.48656702041626,0.2675962746143341,1.107163429260254,2.3166043758392334,3.29400634765625,0.930724024772644,1.0,1.0,0.7894737124443054,0.0,2.213735580444336,0.0,0.0,2.6807429790496826,0.0,0.0,0.4668340682983398,0.0,0.0,7.0,21.0,2.0,0.0,0.0,0.1721049696207046,-5.48656702041626
FORYZRJOPJWUKM-UHFFFAOYSA-N,FORYZRJOPJWUKM,Cc1cc(C)c(S(=O)(=O)N2CCCCCC2)cc1Br,geom_drugs,True,batch5,-5.624876022338867,0.2585430443286896,0.724334716796875,1.53013813495636,3.4057364463806152,0.9766881465911864,1.0,1.0,0.8947368264198303,0.0,2.2059948444366455,0.0,0.0,2.4881811141967773,0.9068251848220824,0.0,0.6792807579040527,0.0,0.0,10.0,29.0,3.0,0.0,0.0,0.3442181646823883,-5.624876022338867
FOUVNULCBRKZIG-ZSOXZCCMSA-N,FOUVNULCBRKZIG,CC(C)NC(=O)[C@@H]1CSC2c3ccccc3C(=O)N21,geom_drugs,True,batch5,-7.413502693176269,0.2858198881149292,0.8243610858917236,2.56182599067688,2.813239097595215,0.8781935572624207,1.0,1.0,0.8947368264198303,0.0,2.184722661972046,0.0,0.0,2.6959807872772217,0.0,0.0,0.7700586318969727,0.0,0.0,4.0,20.0,4.0,2.0,0.0,0.2204008102416992,-7.413502693176269
FPFZNOUMXIDUMU-UHFFFAOYSA-N,FPFZNOUMXIDUMU,O=C(NC(=S)NCc1ccccc1)c1cccs1,geom_drugs,True,batch5,-5.206729888916016,0.3048453330993652,1.4159505367279053,2.796297311782837,3.1741068363189697,0.841290295124054,1.0,0.7935730814933777,0.7777777910232544,0.0,2.2238223552703857,0.0,0.0,1.9521636962890625,0.3193720281124115,0.0,0.8745543956756592,0.0,0.0,0.0,14.0,3.0,2.0,0.0,0.1894121170043945,-5.206729888916016
FPNYAHZSKKLVFF-RVDMUPIBSA-N,FPNYAHZSKKLVFF,C/C(=N\NC(=O)C1CC1)c1ccc(C)c(C)c1,geom_drugs,True,batch5,-4.799122333526611,0.311462938785553,3.1043906211853027,4.063421249389648,2.8162453174591064,0.8304229378700256,1.0,1.0,0.6470588445663452,0.0,2.2195544242858887,0.0,0.0,7.47425651550293,0.0,0.0,0.5237540602684021,0.0,0.0,9.0,22.0,1.0,0.0,0.0,0.3600328862667084,-4.799122333526611
FPQGRYUENBBEOH-UHFFFAOYSA-N,FPQGRYUENBBEOH,O=S(=O)(NCc1ccccc1)c1ccccc1Br,geom_drugs,True,batch5,-6.044394016265869,0.2978594005107879,0.6918053030967712,1.3535717725753784,3.148900270462036,0.8536773920059204,1.0,1.0,1.0,0.0,2.3297336101531982,0.0,0.0,1.0988835096359253,0.7889626026153564,0.0,0.9139106273651124,0.0,0.0,9.0,21.0,3.0,0.0,0.0,0.2015112936496734,-6.044394016265869
FPSGWWDBEHGUOF-UHFFFAOYSA-N,FPSGWWDBEHGUOF,CC12CN3CCN(CC(C3)C1(O)CN1CCCCC1)C2,geom_drugs,True,batch5,-6.8911027908325195,0.2915100157260895,1.2082324028015137,1.2880373001098633,2.7398135662078857,1.0089175701141355,1.0,1.0,0.8999999761581421,0.0,2.2289648056030273,0.0,0.081429123878479,2.6261792182922363,0.0,0.0884157866239547,0.3960373997688293,1.0,0.7772071957588196,15.0,35.0,4.0,3.0,0.0,0.2877300977706909,-6.8911027908325195
FPWXPXBDWQXIFV-UHFFFAOYSA-N,FPWXPXBDWQXIFV,Cc1ccnc(NS(=O)(=O)Cc2ccccc2)c1,geom_drugs,True,batch5,-5.53293514251709,0.3044451177120209,1.591956615447998,2.9311118125915527,2.792048454284668,0.8257490992546082,1.0,0.8714034557342529,0.7777777910232544,1.0,1.7942273616790771,0.0,0.0,3.0182793140411377,0.5640518069267273,0.0,0.7400302886962891,0.0,0.0,3.0,17.0,4.0,0.0,0.0,0.1467475146055221,-5.53293514251709
FQDYPIVYGMFAGN-UHFFFAOYSA-N,FQDYPIVYGMFAGN,O=C(Nc1ccccc1)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,-6.580173492431641,0.2936571538448334,2.775639057159424,3.7081949710845943,2.210927248001098,0.8512688279151917,1.0,0.9711086750030518,0.6842105388641357,2.0,1.948835849761963,0.0,0.032192438840866,4.3169355392456055,0.3271444141864776,0.0439748503267765,0.6279194951057434,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1814905107021331,-6.580173492431641
FQIMBGAHNJTRIQ-UHFFFAOYSA-N,FQIMBGAHNJTRIQ,CC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,geom_drugs,True,batch5,-6.403307914733887,0.2640820741653442,1.6198920011520386,1.462810516357422,2.89000940322876,0.945548415184021,1.0,1.0,0.800000011920929,0.0,2.2489829063415527,0.0,0.0,2.4487926959991455,0.0,0.0,0.7777954936027527,0.0,0.0,6.0,25.0,3.0,0.0,0.0,0.2501764297485351,-6.403307914733887
FQJKVWGRKBADFP-UHFFFAOYSA-N,FQJKVWGRKBADFP,COCC(=O)NC(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,-4.791906833648682,0.249650239944458,4.0227789878845215,4.101543426513672,0.9725362658500672,0.8849605917930603,0.9069556593894958,0.8454599976539612,0.5263158082962036,1.0,1.8533830642700195,0.0,0.0,5.0905327796936035,0.5175529718399048,0.0,0.4074502289295196,0.0,0.0,6.0,16.0,1.0,2.0,0.0,0.1492065638303756,-4.791906833648682
FQJZYDMXWOHAEP-UHFFFAOYSA-N,FQJZYDMXWOHAEP,N#Cc1c(NC(=O)c2ccccc2)sc2c1CCC2,geom_drugs,True,batch5,-5.485130786895752,0.2941732704639435,3.675861120223999,4.288788795471191,1.367772102355957,0.8424372673034668,1.0,0.8195165395736694,0.6315789222717285,1.0,1.698011875152588,0.0,0.0,5.0011091232299805,0.3756445944309234,0.0,0.6742782592773438,0.0,0.0,6.0,14.0,2.0,1.0,0.0,0.1614507287740707,-5.485130786895752
FQNMJUAIBRTCBS-UHFFFAOYSA-N,FQNMJUAIBRTCBS,Cc1onc(NC(=O)c2ccc(Cl)cc2Cl)c1Br,geom_drugs,True,batch5,-4.776177883148193,0.3129714429378509,2.8139119148254395,4.139837741851807,2.324281692504883,0.8280429840087891,1.0,0.7968460321426392,0.7222222089767456,0.0,2.5739264488220215,0.0,0.0,3.670588731765747,0.3726069629192352,0.0,0.3830536603927612,0.0,0.0,3.0,13.0,4.0,2.0,0.0,0.1856360733509063,-4.776177883148193
FQQSCBSNIUVSOD-KEBDBYFISA-N,FQQSCBSNIUVSOD,CNC(=S)N/N=C/c1c2ccccc2c(Cl)c2ccccc12,geom_drugs,True,batch5,-4.179040908813477,0.1578371077775955,5.421462059020996,6.440281867980957,2.229266405105591,1.0012329816818235,0.6489922404289246,0.3250591158866882,0.3181818127632141,1.0,2.034942626953125,0.0,0.0,2.319262742996216,0.7906457781791687,0.0,1.0,0.0,0.0,3.0,7.0,3.0,1.0,0.0,0.1786352694034576,-4.179040908813477
FQRAZNKOTFPXST-UHFFFAOYSA-N,FQRAZNKOTFPXST,Cc1ccc(Br)cc1S(=O)(=O)Nc1cccnc1,geom_drugs,True,batch5,-4.213079452514648,0.2650733888149261,3.7221527099609375,3.703392505645752,1.3316569328308103,0.8403727412223816,0.8387470841407776,0.5463443398475647,0.5555555820465088,0.0,2.228309392929077,0.0,0.0,5.057884693145752,0.1673198938369751,0.0,0.811585009098053,0.0,0.0,3.0,10.0,3.0,0.0,0.0,0.1421674042940139,-4.213079452514648
FRLVMGSEMKKDGM-UHFFFAOYSA-N,FRLVMGSEMKKDGM,Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C,geom_drugs,True,batch5,-5.377780437469482,0.2712539434432983,3.701064109802246,4.662102222442627,1.7928223609924316,0.946150541305542,1.0,1.0,0.6499999761581421,0.0,2.1891043186187744,0.0,0.016225840896368,5.644740104675293,0.3021926283836365,0.0722978040575981,0.3984551131725311,0.0,0.0,7.0,21.0,1.0,2.0,0.0,0.2159226387739181,-5.377780437469482
FRTGFTDPOVXTHJ-UHFFFAOYSA-N,FRTGFTDPOVXTHJ,CCCCNC(c1ccccc1)c1ccncc1,geom_drugs,True,batch5,-4.670716762542725,0.275234967470169,3.7208499908447266,4.503641605377197,1.9053088426589968,0.8874838948249817,0.9588425755500792,0.8454599976539612,0.5555555820465088,1.0,2.0015292167663574,0.0,0.0303392186760902,4.933325290679932,0.0,0.1285981833934784,0.1349837929010391,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1138263270258903,-4.670716762542725
FRTLAQPYRXAGJC-UHFFFAOYSA-N,FRTLAQPYRXAGJC,Cc1cc(C)c2oc(=O)cc(CN3CCC(C)CC3)c2c1,geom_drugs,True,batch5,-4.774275302886963,0.2597754001617431,4.249003887176514,4.625146389007568,1.184801697731018,1.0080573558807373,1.0,1.0,0.4761904776096344,0.0,2.304532289505005,0.0,0.0107375252991914,5.574675559997559,0.0,0.0879406929016113,0.4809257090091705,0.0,0.0,10.0,22.0,1.0,1.0,0.0,0.1339940875768661,-4.774275302886963
FSGKTMSFRDAVPK-UHFFFAOYSA-N,FSGKTMSFRDAVPK,O=C(Nc1ccc(F)c(Cl)c1)Nc1cnccn1,geom_drugs,True,batch5,-5.073627948760986,0.3601609766483307,2.525891065597534,3.4586198329925537,2.779392957687378,0.7548960447311401,0.973884344100952,0.6201061010360718,0.6666666865348816,1.0,2.074033260345459,0.0,0.0207596756517887,2.774954080581665,0.0,0.0434376075863838,0.6607311964035034,0.0,0.0,0.0,11.0,5.0,1.0,0.1151666641235351,0.4224097728729248,-5.073627948760986
FSKFPVLPFLJRQB-UHFFFAOYSA-O,FSKFPVLPFLJRQB,Cc1ccc(C(=O)C(C)C[NH+]2CCCCC2)cc1,geom_drugs,True,batch5,-6.267267227172852,0.3122007250785827,0.8049013018608093,2.3106181621551514,2.952789306640625,0.9201433658599854,1.0,1.0,0.7777777910232544,0.0,2.29282546043396,0.0,0.0926547348499298,3.1752021312713623,0.6088644862174988,0.0926689729094505,1.0,0.0,0.0,2.0,24.0,2.0,1.0,0.0,0.2105487585067749,-6.267267227172852
FSVDGFBFHIAZHT-UHFFFAOYSA-N,FSVDGFBFHIAZHT,CCOc1cccc(C(=O)Nc2nccs2)c1,geom_drugs,True,batch5,-5.287409782409668,0.3518802225589752,2.9379189014434814,3.843492031097412,2.739964485168457,0.774222195148468,1.0,0.8973469734191895,0.7058823704719543,0.0,2.1058287620544434,0.0,0.0,4.440649032592773,0.3129707276821136,0.0,0.8365513682365417,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1616649180650711,-5.287409782409668
FSVYVDGKEZJLBL-UHFFFAOYSA-N,FSVYVDGKEZJLBL,CC(C)(C)NC(=O)C12CCC(C)(c3nc4ccccc4nc31)C2(C)C,geom_drugs,True,batch5,-5.365521430969238,0.2312065660953521,4.080962657928467,4.708735466003418,1.4023559093475342,1.180845856666565,0.9643825888633728,0.8413913249969482,0.4799999892711639,1.0,2.0814850330352783,0.0,0.0,6.350663661956787,0.2112105786800384,0.0,0.6522889137268066,0.0,0.0,6.0,14.0,2.0,1.0,0.0,0.2330731600522995,-5.365521430969238
FSYBQTRDRIPYDV-UHFFFAOYSA-N,FSYBQTRDRIPYDV,COc1cc(Br)cc(CN2CCN(C)CC2)c1O,geom_drugs,True,batch5,-4.863916873931885,0.2782974541187286,2.8779144287109375,2.391409397125244,2.1650466918945312,0.9015053510665894,1.0,1.0,0.6666666865348816,1.0,1.6306960582733154,0.0,0.0261546447873115,0.7563124895095825,0.9053145051002502,0.1163879483938217,1.0,1.0,0.911481499671936,7.0,22.0,3.0,3.0,0.0,0.1299628168344497,-4.863916873931885
FTANTFDDWBMRRV-PTNGSMBKSA-N,FTANTFDDWBMRRV,O=C1N(O)C2(C=CCCC2)/C(=N\O)C12CCCCC2,geom_drugs,True,batch5,-6.337809085845947,0.2929360568523407,3.3031208515167236,3.981095552444458,1.7616090774536133,0.8871971368789673,1.0,1.0,0.7368420958518982,1.0,1.673001766204834,0.0,0.0465499050915241,5.528277397155762,0.4291872084140777,0.1805023252964019,0.8345073461532593,0.0,0.0,5.0,21.0,4.0,1.0,0.175066664814949,0.3124252259731293,-6.337809085845947
FTRQKNOKNVOAOI-UHFFFAOYSA-N,FTRQKNOKNVOAOI,OC1(c2ccccc2)ON=C(c2ccccc2)C1(Cl)Cl,geom_drugs,True,batch5,-6.954319953918457,0.2763651311397552,0.220483973622322,1.541981220245361,3.2265141010284424,0.9019641280174256,1.0,1.0,1.0,0.0,2.161686658859253,0.0,0.0,1.8519110679626465,0.324735552072525,0.0,0.7366741895675659,1.0,0.2432561963796615,8.0,22.0,3.0,2.0,0.0,0.1341735273599624,-6.954319953918457
FTYKJOBQOANJJP-UHFFFAOYSA-N,FTYKJOBQOANJJP,Cc1ccc(C23CC4CC(CC(C(=O)NC(C)C)(C4)C2)C3)cc1,geom_drugs,True,batch5,-5.825187683105469,0.2403547763824463,3.9802052974700928,3.7226243019104,0.9793205261230468,1.1339068412780762,1.0,1.0,0.5652173757553101,1.0,1.8151628971099856,0.0,0.0,5.892897605895996,0.5135626792907715,0.0,0.8095433115959167,0.0,0.0,8.0,26.0,0.0,1.0,0.0,0.1273619085550308,-5.825187683105469
FTZLTODDAJZVQA-OQLLNIDSSA-N,FTZLTODDAJZVQA,O=C(N/N=C/c1ccncc1)c1ccccn1,geom_drugs,True,batch5,-5.180578231811523,0.392080157995224,1.032001256942749,2.234339714050293,3.3938422203063965,0.7240430116653442,1.0,0.7676295638084412,0.8235294222831726,0.0,2.3702569007873535,0.0,0.0,3.3901684284210205,0.0,0.0,0.7159135937690735,0.0,0.0,1.0,12.0,5.0,0.0,0.1206666678190231,0.1764263361692428,-5.180578231811523
FUDWFUXZKISFAT-UHFFFAOYSA-N,FUDWFUXZKISFAT,CNc1nc(-c2c(C)n(C)c3ccc(OC)cc23)cs1,geom_drugs,True,batch5,-4.281067848205566,0.2204769551753997,4.6278395652771,5.135611534118652,1.6167829036712646,0.9281147122383118,0.8087818026542664,0.5722878575325012,0.449999988079071,0.0,2.206252098083496,0.0,0.0,2.6338906288146973,0.7933680415153503,0.0,0.8087553381919861,0.0,0.0,4.0,11.0,2.0,1.0,0.0,0.1258741319179535,-4.281067848205566
FURUXTVZLHCCNA-AWEZNQCLSA-N,FURUXTVZLHCCNA,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21,geom_drugs,True,batch5,-6.092032432556152,0.3320967555046081,2.982516288757324,4.074996471405029,2.101598024368286,0.8001720309257507,1.0,0.94516521692276,0.6315789222717285,0.0,2.1245858669281006,0.0,0.0,7.36469841003418,0.2833883166313171,0.0,0.9960172772407532,1.0,0.5549904108047485,5.0,18.0,2.0,2.0,0.0563333332538604,0.1231232360005378,-6.092032432556152
FVHSLMNLIWDGMY-OQLLNIDSSA-N,FVHSLMNLIWDGMY,Cc1ccccc1/C=N/NC(=O)c1sccc1C,geom_drugs,True,batch5,-5.060472011566162,0.3060336410999298,2.218039035797119,3.347233533859253,2.9973599910736084,0.8392831683158875,1.0,0.8714034557342529,0.6666666865348816,0.0,2.3815534114837646,0.0,0.0,4.9483513832092285,0.1199003681540489,0.0,1.0,0.0,0.0,4.0,17.0,3.0,0.0,0.0,0.1457047164440155,-5.060472011566162
FVLVBRMZBPQASS-UHFFFAOYSA-O,FVLVBRMZBPQASS,OC1(c2ccc(F)cc2)CC[NH+](Cc2ccccc2)C1,geom_drugs,True,batch5,-6.452788352966309,0.2862240076065063,3.558461427688598,4.112884998321533,1.6691910028457642,0.924673855304718,1.0,1.0,0.6000000238418579,1.0,1.910200834274292,0.0,0.0600151680409908,3.63382887840271,0.0,0.1258129626512527,0.4500249922275543,0.0,0.0,3.0,24.0,1.0,1.0,0.0,0.1878959536552429,-6.452788352966309
FVMBEUCSCSCUMW-UHFFFAOYSA-N,FVMBEUCSCSCUMW,Cc1cc(C(=O)NC2CCCc3ccccc32)no1,geom_drugs,True,batch5,-4.906056880950928,0.2976585328578949,3.02315902709961,3.5696370601654053,1.6800343990325928,0.8540501594543457,1.0,0.7457547783851624,0.6315789222717285,0.0,2.321958065032959,0.0,0.0,3.336055278778076,0.0,0.0,0.5495515465736389,0.0,0.0,4.0,14.0,4.0,2.0,0.0,0.127842977643013,-4.906056880950928
FVQSLGOIPCCJHC-UHFFFAOYSA-N,FVQSLGOIPCCJHC,CCN1CCN(c2ncnc3scc(-c4ccc(C)cc4)c23)CC1,geom_drugs,True,batch5,-4.609795570373535,0.1899364441633224,5.215494155883789,5.677805423736572,1.0660932064056396,1.1226093769073486,0.7976417541503906,0.7976417541503906,0.3333333432674408,1.0,1.973524570465088,0.0,0.000141030352097,8.141070365905762,0.0,0.1262055486440658,0.6881361603736877,0.0,0.0,3.0,16.0,0.0,0.0,0.0,0.1786673069000244,-4.609795570373535
FVRKLALAZRHZRQ-UHFFFAOYSA-N,FVRKLALAZRHZRQ,COc1ccccc1CNC(=O)c1ccc(C)s1,geom_drugs,True,batch5,-5.772804260253906,0.3014552295207977,0.7524824738502502,2.2916226387023926,2.9779720306396484,0.8471684455871582,1.0,1.0,0.9444444179534912,0.0,2.3086791038513184,0.0,0.0,3.160501480102539,0.0,0.0,0.5783088803291321,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.2789610624313354,-5.772804260253906
FVTWMXVJTAFAHK-UHFFFAOYSA-N,FVTWMXVJTAFAHK,CC1(C)Cc2cccc(C(=O)Nc3ccc(Cl)cc3)c2O1,geom_drugs,True,batch5,-4.726180076599121,0.2627133429050445,2.104876756668091,3.261344194412231,2.722641944885254,0.952143371105194,1.0,1.0,0.7142857313156128,0.0,2.396881580352783,0.0,0.0,3.0859885215759277,0.0,0.0,0.7038984298706055,0.0,0.0,3.0,17.0,3.0,2.0,0.0,0.1360120922327041,-4.726180076599121
FWAZOGDKPFJPQR-UHFFFAOYSA-N,FWAZOGDKPFJPQR,Cc1cc(C)c(NC(=O)C2CSCCS2)c(C)c1,geom_drugs,True,batch5,-5.768019199371338,0.2588776350021362,3.111889362335205,3.9519453048706055,1.8241591453552248,0.9259068369865416,1.0,0.8973469734191895,0.7222222089767456,1.0,2.020129680633545,0.0,0.0,3.4825992584228516,0.3700538575649261,0.0,0.7934228777885437,0.0,0.0,8.0,18.0,2.0,1.0,0.0,0.2295663058757782,-5.768019199371338
FWBVMTUDRYGOIM-UHFFFAOYSA-N,FWBVMTUDRYGOIM,N#CC1=C(N)N(c2ccc(F)cc2F)C2=C(CCCC2)C1(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,-4.147736549377441,0.1622956097126007,6.013493061065674,6.199649810791016,1.2618248462677002,1.1318422555923462,0.6476860642433167,0.6476860642433167,0.2758620679378509,0.0,2.166273593902588,0.0,3.4185577533207834e-06,8.679221153259277,0.2186708301305771,0.0124295596033334,0.2856571972370147,0.0,0.0,3.0,12.0,0.0,0.0,0.0,0.1326871663331985,-4.147736549377441
FXPVOLWQNNGFHA-UHFFFAOYSA-N,FXPVOLWQNNGFHA,CCOC(=O)c1c(N)sc(-c2ccccc2)c1C,geom_drugs,True,batch5,-6.083597183227539,0.3088536262512207,0.730906069278717,1.0564470291137695,2.979325532913208,0.8456200957298279,1.0,1.0,0.8888888955116272,1.0,1.6384122371673584,0.0,0.0367077402770519,2.2328596115112305,0.7950239181518555,0.0463781170547008,0.5223798155784607,0.0,0.0,7.0,17.0,3.0,2.0,0.0,0.3100033700466156,-6.083597183227539
FXQNEUQLMCWHIT-OBGWFSINSA-N,FXQNEUQLMCWHIT,O=C(N/N=C1\CCc2ccccc21)c1ccccc1Cl,geom_drugs,True,batch5,-5.264508247375488,0.2815923392772674,3.258583068847656,3.6777536869049072,1.5693424940109253,0.8881720304489136,1.0,0.94516521692276,0.6000000238418579,0.0,2.3619866371154785,0.0,0.0,5.0735697746276855,0.3677110970020294,0.0,0.5381144881248474,0.0,0.0,7.0,17.0,2.0,0.0,0.0,0.1168915927410125,-5.264508247375488
FXTWMGAPFQYDAE-UHFFFAOYSA-N,FXTWMGAPFQYDAE,CN1C(=S)NC(C)(C)CC1(C)c1ccc(O)cc1O,geom_drugs,True,batch5,-5.222410678863525,0.2221605628728866,4.575890064239502,3.628254175186157,0.5426470041275024,0.9300644993782043,0.8575721979141235,0.7198113203048706,0.5263158082962036,1.0,1.7240921258926392,0.0,0.0,4.63970422744751,0.3012823462486267,0.0,0.3359270989894867,0.0,0.0,5.0,13.0,2.0,3.0,0.0,0.1391800940036773,-5.222410678863525
FXVDCWQZFVBITB-UHFFFAOYSA-N,FXVDCWQZFVBITB,O=C(CSc1ccc(Cl)cc1)Nn1cnnc1,geom_drugs,True,batch5,-5.9481072425842285,0.3437393009662628,0.9128904342651368,1.0081021785736084,2.8867123126983643,0.7718709707260132,1.0,0.8195165395736694,0.7647058963775635,1.0,2.075390577316284,0.0,0.0,1.5563348531723022,0.7295393943786621,0.0,0.6605660915374756,1.0,0.8101702332496643,8.0,15.0,3.0,0.0,0.0,0.1569551229476928,-5.9481072425842285
FXYWYEZRXJAUKN-UHFFFAOYSA-O,FXYWYEZRXJAUKN,C[NH2+]CCCOc1ccc(Cl)cc1C(C)(C)C,geom_drugs,True,batch5,-4.126352310180664,0.1702211648225784,4.641937732696533,3.8674254417419434,1.3473389148712158,0.9187957048416138,0.6339035630226135,0.6339035630226135,0.4117647111415863,1.0,1.7368323802947998,0.0,0.001873331493698,7.023725986480713,0.1709552109241485,0.1449060589075088,0.3024295568466186,0.0,0.0,3.0,11.0,0.0,2.0,0.0,0.1479985564947128,-4.126352310180664
FYAHRWNNCHTIRH-UHFFFAOYSA-N,FYAHRWNNCHTIRH,O=C(NCCc1cccs1)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-5.589940547943115,0.2903095483779907,1.653849482536316,3.040926456451416,2.936457633972168,0.8684731125831604,1.0,1.0,0.7777777910232544,0.0,2.2008376121520996,0.0,0.0,3.087238073348999,0.0,0.0,0.6155707836151123,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1309133321046829,-5.589940547943115
FYAIGCZBRGMVDP-UHFFFAOYSA-N,FYAIGCZBRGMVDP,Cc1nn(C)c(C)c1NC(=O)c1ccnn1C,geom_drugs,True,batch5,-5.045573711395264,0.352876752614975,3.2959001064300537,4.475311756134033,2.416303873062134,0.7729606032371521,1.0,0.7457547783851624,0.7058823704719543,0.0,2.242910385131836,0.0,0.0,3.380408763885498,0.0,0.0,0.509289562702179,0.0,0.0,5.0,14.0,4.0,0.0,0.0526666678488254,0.1662235260009765,-5.045573711395264
FYOHMKXNOOSMNU-RGVLZGJSSA-N,FYOHMKXNOOSMNU,O/N=C(\c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch5,-4.413525104522705,0.2333611100912094,4.658717632293701,5.243034839630127,1.173773169517517,0.8844731450080872,0.795104444026947,0.7076653242111206,0.4285714328289032,0.0,2.46394944190979,0.0,0.0032667615450918,6.11288595199585,0.2657652795314789,0.0544984713196754,0.333977997303009,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1394965648651123,-4.413525104522705
FYUFBWLTXJJOEA-AATRIKPKSA-N,FYUFBWLTXJJOEA,Cc1csc(NC(=O)/C=C/c2ccc(C)o2)n1,geom_drugs,True,batch5,-4.800934314727783,0.3209811747074127,3.681307315826416,4.326058387756348,2.0596492290496826,0.7737920880317688,0.9150460958480836,0.7716982960700989,0.5882353186607361,1.0,1.8755319118499756,0.0,0.0,4.9810471534729,0.2370460778474807,0.0,0.6458466053009033,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1313532590866089,-4.800934314727783
FYUUWIPPTAJUFC-UHFFFAOYSA-N,FYUUWIPPTAJUFC,COc1ccccc1CNC(=O)c1sccc1C,geom_drugs,True,batch5,-5.178962707519531,0.3014876544475555,2.3479509353637695,3.7732994556427,2.5833590030670166,0.8471111059188843,1.0,0.8714034557342529,0.6666666865348816,0.0,2.4313666820526123,0.0,0.0,3.2086217403411865,0.0,0.0,0.4766409397125244,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1419397443532943,-5.178962707519531
FZBKSJQBJFBQNQ-UHFFFAOYSA-N,FZBKSJQBJFBQNQ,S=C(NCc1cccnc1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch5,-5.554991722106934,0.2760020494461059,3.014069080352783,4.034731388092041,3.0991740226745605,0.9001290202140808,0.9959261417388916,0.6719930768013,0.5789473652839661,0.0,2.246992349624634,0.0,0.0,3.4846384525299072,0.0,0.0,0.665651798248291,0.0,0.0,2.0,13.0,3.0,1.0,0.0,0.2072283029556274,-5.554991722106934
FZEPYFAZVQKULV-UHFFFAOYSA-N,FZEPYFAZVQKULV,O=C(COc1ccccc1)Nc1ncccn1,geom_drugs,True,batch5,-5.276501178741455,0.3896000683307647,1.1506410837173462,2.617018222808838,2.933412551879883,0.7271971106529236,1.0,0.94516521692276,0.8235294222831726,0.0,2.320655584335327,0.0,0.0,2.9341845512390137,0.0,0.0,0.7503742575645447,0.0,0.0,4.0,18.0,4.0,1.0,0.0548000000417232,0.189181849360466,-5.276501178741455
FZWOZYQRMOKIBH-UHFFFAOYSA-N,FZWOZYQRMOKIBH,CC(=O)Nc1ccc(N=Cc2ccc[nH]2)cc1,geom_drugs,True,batch5,-6.009649753570557,0.3435971736907959,0.7797473669052124,1.5207321643829346,3.364953994750977,0.7590537667274475,0.998416543006897,0.7935730814933777,0.7058823704719543,2.0,1.842207074165344,0.0,0.0,5.442556381225586,0.0996070429682731,0.0,0.729333758354187,0.0,0.0,2.0,14.0,3.0,2.0,0.0,0.1347027570009231,-6.009649753570557
GACPEBOFEFAFSJ-UHFFFAOYSA-N,GACPEBOFEFAFSJ,COc1ccc(Cl)cc1NC(=O)N1CCC(C)CC1,geom_drugs,True,batch5,-5.66975736618042,0.2774208188056946,0.3315982818603515,1.7982888221740725,3.400843858718872,0.918164849281311,1.0,1.0,0.8947368264198303,0.0,2.1332457065582275,0.0,0.0140690458938479,1.083552002906799,0.7829786539077759,0.0431125909090042,1.0,0.0,0.0,10.0,27.0,4.0,3.0,0.0,0.2363216131925583,-5.66975736618042
GAJJRTVBAXALLD-UHFFFAOYSA-N,GAJJRTVBAXALLD,CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1ccccc1,geom_drugs,True,batch5,-4.696091175079346,0.1888412088155746,4.684848308563232,5.292771816253662,1.6817495822906494,0.9442867636680604,0.6979365348815918,0.6979365348815918,0.3499999940395355,0.0,2.3270423412323,0.0,0.0,7.1684980392456055,0.0,0.0,0.5734562873840332,0.0,0.0,3.0,12.0,0.0,0.0,0.0,0.4696439504623413,-4.696091175079346
GAMUGJJTKGMFOH-UHFFFAOYSA-N,GAMUGJJTKGMFOH,CC12COC3(C(=O)Nc4ccccc4)CC1CCC32C,geom_drugs,True,batch5,-6.325119495391846,0.2576929032802582,1.9912798404693604,3.408259868621826,2.748117208480835,0.9303512573242188,1.0,1.0,0.75,1.0,2.067819356918335,0.0,0.0,3.67979097366333,0.3070801198482513,0.0,0.5150923728942871,0.0,0.0,12.0,28.0,3.0,1.0,0.0,0.1426384598016739,-6.325119495391846
GAPMMPKUUGMNKE-UHFFFAOYSA-N,GAPMMPKUUGMNKE,O=C1CCCC2=C1C(c1ccccc1O)C1=C(CCCC1=O)O2,geom_drugs,True,batch5,-4.81298303604126,0.223284900188446,4.465493202209473,4.8966064453125,1.2354122400283811,0.9979928135871888,0.9094591736793518,0.7976417541503906,0.4347825944423675,1.0,1.7770990133285522,0.0,0.0,6.528388500213623,0.1288792788982391,0.0,1.0,0.0,0.0,4.0,16.0,2.0,1.0,0.0299999993294477,0.2779446244239807,-4.81298303604126
GAZIRJJBLIBFSV-UHFFFAOYSA-N,GAZIRJJBLIBFSV,Cc1cc(C)c(C#N)c(Nc2cccc(C)c2C)n1,geom_drugs,True,batch5,-6.250421524047852,0.2811077833175659,2.023665428161621,3.3135828971862793,2.55295467376709,0.8893763422966003,1.0,1.0,0.8421052694320679,0.0,2.256702423095703,0.0,0.0,3.5917348861694336,0.1205338537693023,0.0,0.5265892148017883,0.0,0.0,7.0,23.0,3.0,1.0,0.0,0.4508031904697418,-6.250421524047852
GBLQKHXGZNOMJP-UHFFFAOYSA-N,GBLQKHXGZNOMJP,CC(=Nc1ccc(C)c(C)c1)C1=C(O)CSC1=O,geom_drugs,True,batch5,-5.297555446624756,0.2914714217185974,2.912290573120117,3.6106114387512207,1.8431612253189087,0.8471397757530212,1.0,1.0,0.7222222089767456,1.0,1.81784188747406,0.0,0.0,5.05782413482666,0.5493987798690796,0.0,1.0,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1692160367965698,-5.297555446624756
GBLRHRQDLYBFLH-UHFFFAOYSA-N,GBLRHRQDLYBFLH,O=S1(=O)NC(C2CC2c2ccccc2)CCO1,geom_drugs,True,batch5,-5.200038433074951,0.3401600420475006,3.702463150024414,2.7060306072235107,2.08311128616333,0.7907383441925049,0.9970521926879884,0.9970521926879884,0.5882353186607361,0.0,2.1763598918914795,0.0,0.0039757341146469,5.933172225952148,0.7890719175338745,0.0257328134030103,0.6113572716712952,0.0,0.0,7.0,20.0,0.0,0.0,0.0,0.2497253566980362,-5.200038433074951
GBNHAENILDIMGQ-UHFFFAOYSA-N,GBNHAENILDIMGQ,Cc1c(Cl)cccc1NC(=S)Nn1cnnc1,geom_drugs,True,batch5,-6.208588600158691,0.3377191424369812,2.6414237022399902,2.470104932785034,2.442152976989746,0.7795268893241882,1.0,0.8333140015602112,0.7058823704719543,1.0,1.7108962535858154,0.0,0.0,4.75322961807251,0.2159863412380218,0.0,0.3586250841617584,1.0,0.2613421976566314,7.0,15.0,2.0,1.0,0.0,0.1473368108272552,-6.208588600158691
GCELNNYHNLMJAW-UHFFFAOYSA-N,GCELNNYHNLMJAW,Cc1ccc(C2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1,geom_drugs,True,batch5,-5.325220108032227,0.2146489322185516,4.95346212387085,4.432748794555664,0.2977471649646759,1.1392688751220703,0.8973469734191895,0.8973469734191895,0.3461538553237915,1.0,1.7030465602874756,0.0,0.0,6.311635494232178,0.0,0.0,1.0,0.0,0.0,9.0,18.0,0.0,0.0,0.0,0.158701479434967,-5.325220108032227
GCENWGSEKRDMSW-UHFFFAOYSA-N,GCENWGSEKRDMSW,CC1(C)Cc2c(sc3c2C(=O)N(c2ccccc2)C2=NCCCN23)CO1,geom_drugs,True,batch5,-4.3777079582214355,0.2343305051326751,5.298451900482178,6.0612077713012695,1.929225206375122,1.1573619842529297,0.92465478181839,0.7198113203048706,0.4230769276618957,0.0,2.1466064453125,0.0,0.0065909675322473,5.490884304046631,0.187737226486206,0.0489541925489902,0.241101786494255,0.0,0.0,2.0,13.0,3.0,0.0,0.0,0.1678065061569214,-4.3777079582214355
GCGGJUVXOSMWLF-UHFFFAOYSA-N,GCGGJUVXOSMWLF,Cc1ccc(NC(=O)C(=O)N2CCCC2)cc1Cl,geom_drugs,True,batch5,-5.325643062591553,0.2737826704978943,4.426688194274902,4.273158073425293,1.2530522346496582,0.8424085974693298,0.9029000997543336,0.7595522999763489,0.5555555820465088,1.0,1.9731537103652952,0.0,0.0085947262123227,5.773056507110596,0.3892290890216827,0.0449838489294052,0.3400717675685882,0.0,0.0,5.0,14.0,2.0,2.0,0.0,0.1995250582695007,-5.325643062591553
GCGPCFLURHPYIY-UHFFFAOYSA-N,GCGPCFLURHPYIY,COc1ccc(NC2=CC(=S)NC(C)(C)C2)cc1,geom_drugs,True,batch5,-5.955014705657959,0.2639874815940857,2.685847759246826,3.952719449996948,2.339518785476685,0.882408618927002,1.0,0.9711086750030518,0.6666666865348816,2.0,1.7175636291503906,0.0,0.0,2.1598169803619385,0.8138264417648315,0.0,1.0,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1590919345617294,-5.955014705657959
GCJBHGVUPLVLQE-UHFFFAOYSA-N,GCJBHGVUPLVLQE,CC1CN2C(c3ccc([N+](=O)[O-])cc3)=CSC2=N1,geom_drugs,True,batch5,-4.133684158325195,0.315413236618042,5.343608379364014,6.108390808105469,2.9477832317352295,0.786810040473938,0.6872017979621887,0.4507078230381012,0.3888888955116272,0.0,2.4912197589874268,0.0,0.1144868731498718,3.143620729446411,0.5629956722259521,0.1145778894424438,1.0,0.0,0.0,0.0,10.0,2.0,0.0,0.0,0.2529218792915344,-4.133684158325195
GCKFUYQCUCGESZ-KIIRVTSASA-N,GCKFUYQCUCGESZ,C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC,geom_drugs,True,batch5,-4.455708980560303,0.2384649962186813,5.203610897064209,4.616518497467041,1.4212753772735596,1.168745517730713,0.9532556533813475,0.8973469734191895,0.4166666567325592,0.0,2.163311004638672,0.0,0.0,7.072800636291504,0.6044144034385681,0.0,0.2461212873458862,0.0,0.0,8.0,18.0,1.0,0.0,0.0,0.1862653642892837,-4.455708980560303
GCKOBORPWDKQFQ-UHFFFAOYSA-N,GCKOBORPWDKQFQ,CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccccc1,geom_drugs,True,batch5,0.7855434417724609,0.2242298275232315,5.267324924468994,4.814584255218506,0.1701277941465377,1.2089749574661257,0.8797960877418518,0.8183004260063171,0.4074074029922485,1.0,2.0734517574310303,0.0,0.0316179655492305,5.620495319366455,0.6746171116828918,0.1367869824171066,1.0,0.0,0.0,7.0,14.0,1.0,1.0,0.0,0.342023640871048,0.7855434417724609
GCLYTHUNCAFZCS-UHFFFAOYSA-N,GCLYTHUNCAFZCS,O=C(Nc1ccccc1)OCc1cnc(Cl)s1,geom_drugs,True,batch5,-4.881352424621582,0.367131769657135,0.6583622097969055,2.1726441383361816,3.0197575092315674,0.7677419185638428,1.0,0.9929835200309752,0.8823529481887817,0.0,2.332794427871704,0.0,0.0224641673266887,1.5137577056884766,0.5579854249954224,0.0457309260964393,1.0,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.1241826713085174,-4.881352424621582
GCNQJIYCPDWROP-UHFFFAOYSA-N,GCNQJIYCPDWROP,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)o1,geom_drugs,True,batch5,-4.5575270652771,0.2808845043182373,4.338161945343018,3.312873363494873,1.526384353637695,0.8523297309875488,0.8193626403808594,0.6460495591163635,0.5263158082962036,0.0,2.214902639389038,0.0,0.0610081069171428,4.666644096374512,0.6306189298629761,0.104456216096878,0.2014362514019012,0.0,0.0,3.0,12.0,3.0,1.0,0.0410000011324882,0.1715122014284134,-4.5575270652771
GCWFAWCUZHGDPU-UHFFFAOYSA-O,GCWFAWCUZHGDPU,Cc1ccc2[nH]c3c(c2c1)CCCC3[NH2+]CCO,geom_drugs,True,batch5,-7.124326705932617,0.2735866010189056,2.5881664752960205,4.074288845062256,2.3893134593963623,0.865376353263855,1.0,1.0,0.7222222089767456,2.0,1.8281875848770144,0.0,0.0039303223602473,6.482398509979248,0.0,0.1162105500698089,0.5196664929389954,0.0,0.0,6.0,22.0,1.0,1.0,0.0,0.1332978308200836,-7.124326705932617
GDHBSGRLTKUCMO-UHFFFAOYSA-N,GDHBSGRLTKUCMO,O=C(Nc1ccccn1)C1COc2ccccc2O1,geom_drugs,True,batch5,-6.003946781158447,0.324860006570816,2.6161293983459473,3.6333248615264897,2.3831710815429688,0.7964157462120056,1.0,0.8454599976539612,0.6842105388641357,1.0,1.883394718170166,0.0,0.0,4.377066135406494,0.2251522988080978,0.0,0.437845230102539,0.0,0.0,3.0,16.0,4.0,3.0,0.006000000052154,0.1833624392747879,-6.003946781158447
GDIHEHLMRJBEMM-UHFFFAOYSA-N,GDIHEHLMRJBEMM,CNC(=O)C(NC(=O)c1ccccc1)=C(C)C,geom_drugs,True,batch5,-5.319499969482422,0.3266515135765075,3.1179840564727783,3.5532286167144775,1.405205488204956,0.7995985746383667,0.9765417575836182,0.7457547783851624,0.6470588445663452,0.0,2.141195058822632,0.0,0.0,5.303298473358154,0.4446664452552795,0.0,0.7871246933937073,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.5098006725311279,-5.319499969482422
GEBZKAGTZLMKSR-UHFFFAOYSA-N,GEBZKAGTZLMKSR,O=C(Nc1ccc(-c2csnn2)cc1)C1CC1,geom_drugs,True,batch5,-5.149868965148926,0.3517544269561767,0.5893743634223938,1.5717196464538574,3.3515782356262207,0.7618350982666016,1.0,0.7935730814933777,0.7647058963775635,1.0,1.921045422554016,0.0,0.0,4.497311592102051,0.241599902510643,0.0,0.4583546221256256,0.0,0.0,1.0,14.0,4.0,1.0,0.0,0.1325142383575439,-5.149868965148926
GEGTUNABBSLECE-UHFFFAOYSA-N,GEGTUNABBSLECE,CN(C)CCNC(=O)c1sc2cccc(F)c2c1Cl,geom_drugs,True,batch5,-5.793029308319092,0.2985405325889587,0.210517480969429,1.6068917512893677,3.2254815101623535,0.8932186365127563,1.0,0.9289505481719972,0.7894737124443054,0.0,2.204055070877075,0.0,0.0420940890908241,4.703806400299072,0.2090131491422653,0.1481778025627136,1.0,0.0,0.0,1.0,14.0,3.0,2.0,0.0,0.2900413274765014,-5.793029308319092
GELALLNTKKLQLM-UHFFFAOYSA-N,GELALLNTKKLQLM,Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)cc1,geom_drugs,True,batch5,-6.096602916717529,0.3672110736370086,1.3006736040115356,2.6847431659698486,2.7477571964263916,0.8493476510047913,1.0,1.0,0.8333333134651184,0.0,2.2591030597686768,0.0,0.1488407105207443,3.3561882972717285,0.8769683837890625,0.149751216173172,1.0,1.0,0.5740748047828674,5.0,22.0,3.0,1.0,0.0,0.0762505829334259,-6.096602916717529
GEMVINMYMNXFND-UHFFFAOYSA-N,GEMVINMYMNXFND,O=Cc1c(SCCO)nc2ccccn2c1=O,geom_drugs,True,batch5,-6.5997161865234375,0.3672203123569488,2.0058178901672363,1.3084717988967896,2.6377742290496826,0.7426810264587402,1.0,0.8195165395736694,0.8235294222831726,1.0,1.917015790939331,0.0,0.0,1.439772605895996,0.6533385515213013,0.0,0.8251540064811707,0.0,0.0,7.0,15.0,4.0,1.0,0.1555999964475631,0.1892507374286651,-6.5997161865234375
GERDYCHFDJOMTO-UHFFFAOYSA-N,GERDYCHFDJOMTO,Cc1ccc(C2CCN(C(=S)NC(C)C)C2)cc1,geom_drugs,True,batch5,-6.200485706329346,0.2566600441932678,2.994619607925415,3.841883182525635,2.4712464809417725,0.9344229102134703,1.0,1.0,0.6666666865348816,1.0,1.9884891510009768,0.0,0.0,5.995275497436523,0.2760779857635498,0.0,0.7123236060142517,0.0,0.0,3.0,24.0,1.0,1.0,0.0,0.1341506242752075,-6.200485706329346
GFEOSAICGKWBFG-UHFFFAOYSA-N,GFEOSAICGKWBFG,Cc1cc(C)c2oc(=O)cc(CN3CCOCC3)c2c1,geom_drugs,True,batch5,-3.578566074371338,0.2450553327798843,4.694723129272461,4.000629425048828,1.118445873260498,0.9215483665466307,0.8453530669212341,0.7020052075386047,0.4000000059604645,0.0,2.393406629562378,0.0,0.0302616171538829,4.45581579208374,0.2955750524997711,0.0897740349173545,0.1009489595890045,0.0,0.0,5.0,16.0,2.0,2.0,0.0,0.1296582967042923,-3.578566074371338
GFIKDAXPTNZQHH-UHFFFAOYSA-N,GFIKDAXPTNZQHH,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-4.01362943649292,0.2230565249919891,4.82278299331665,4.24183464050293,-0.0379308238625526,0.9743942618370056,0.8567202091217041,0.7952245473861694,0.4545454680919647,0.0,2.303504228591919,0.0,0.0,5.575510501861572,0.2182998210191726,0.0,0.5903576016426086,0.0,0.0,5.0,13.0,1.0,1.0,0.0,0.1669681370258331,-4.01362943649292
GFLPJSNXLYKTCQ-UHFFFAOYSA-N,GFLPJSNXLYKTCQ,O=c1cc(CN2CCOCC2)c2cc(O)ccc2o1,geom_drugs,True,batch5,-5.019075393676758,0.3032070994377136,4.178365707397461,3.7111775875091553,1.7269315719604492,0.8324587941169739,0.8712965250015259,0.7279486656188965,0.4210526347160339,1.0,1.6687430143356323,0.0,0.0782083198428154,2.7527832984924316,0.705147922039032,0.0822182074189186,0.5316208004951477,0.0,0.0,8.0,17.0,2.0,4.0,0.0194000005722045,0.1611724346876144,-5.019075393676758
GFQJDDJRQNGHJG-UHFFFAOYSA-N,GFQJDDJRQNGHJG,CC1CCC(N2CCN(c3ncccn3)CC2)C1,geom_drugs,True,batch5,-6.2544708251953125,0.3054218888282776,1.500961422920227,2.889312744140625,3.137303590774536,0.8802007436752319,1.0,1.0,0.8333333134651184,0.0,2.164833068847656,0.0,0.0455180965363979,4.271175384521484,0.0,0.121281161904335,0.6513363718986511,0.0,0.0,6.0,25.0,4.0,2.0,0.0,0.1388078480958938,-6.2544708251953125
GFUSGGMKDGYRBN-YQKFYQKDSA-N,GFUSGGMKDGYRBN,CN1C[C@@H]2C(c3ccc(Cl)nc3)C3(c4cccnc4)CC2(C3)[C@H]1c1ccccc1,geom_drugs,True,batch5,-4.549220561981201,0.3125296235084533,5.706019401550293,5.499722957611084,0.9565988183021544,1.321491003036499,1.0,0.9970521926879884,0.3793103396892547,0.0,2.204038619995117,0.0,0.1389505416154861,3.5925521850585938,0.6434627771377563,0.1444079577922821,1.0,0.0,0.0,5.0,20.0,1.0,1.0,0.0,0.1381648629903793,-4.549220561981201
GFZFAZDCVHIPOI-UHFFFAOYSA-O,GFZFAZDCVHIPOI,Cc1ccc(CN2CCC([NH+]3CC(C)OC(C)C3)CC2)cc1,geom_drugs,True,batch5,-5.879831790924072,0.2556917071342468,2.444643259048462,3.607757091522217,3.2358150482177734,1.1349964141845703,1.0,1.0,0.6363636255264282,0.0,2.27872633934021,0.0,0.0118799628689885,5.453023433685303,0.0,0.0845234468579292,0.5442211627960205,0.0,0.0,6.0,29.0,1.0,0.0,0.0,0.1441632658243179,-5.879831790924072
GFZUGEFYUYMZAL-UHFFFAOYSA-N,GFZUGEFYUYMZAL,CC(C)(C)C(=O)Nc1cccn2c(C(F)(F)F)nnc12,geom_drugs,True,batch5,-6.127957820892334,0.2756155431270599,3.201401472091675,3.923164129257202,1.5491527318954468,0.8445591330528259,0.9662142992019652,0.6942881941795349,0.699999988079071,2.0,1.9264366626739504,0.0,0.0024855632800608,0.6732141971588135,0.9568135738372804,0.0122639117762446,1.0,0.0,0.0,3.0,10.0,4.0,1.0,0.0,0.1503724008798599,-6.127957820892334
GGCSYRMYMUMPDV-SDNWHVSQSA-N,GGCSYRMYMUMPDV,CCOC(=O)/C(=N\Nc1ccccc1)N1CC1,geom_drugs,True,batch5,-4.8098297119140625,0.2905983626842499,3.815134525299072,4.911491394042969,2.0144615173339844,0.787412166595459,0.7949843406677246,0.6460495591163635,0.529411792755127,0.0,2.1258976459503174,0.0,0.0004857644089497,7.017886638641357,0.0058736847713589,0.0371580310165882,0.0935924053192138,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.2894438207149505,-4.8098297119140625
GGJSLITUBLNHBO-UHFFFAOYSA-O,GGJSLITUBLNHBO,O=C(C[NH2+]C1CC1)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch5,-6.036229610443115,0.3081180453300476,1.0745872259140017,2.6913509368896484,2.979050636291504,0.8508673906326294,1.0,1.0,0.8421052694320679,1.0,1.9013432264328003,0.0,0.0416149944067001,2.8615808486938477,0.0,0.0856474712491035,0.2970183491706848,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1332625597715377,-6.036229610443115
GGLNJIYDKMKAMP-UHFFFAOYSA-N,GGLNJIYDKMKAMP,OC(CNCc1ccccn1)c1ccccc1,geom_drugs,True,batch5,-6.35640287399292,0.321498841047287,2.528478622436523,3.3183538913726807,1.831087589263916,0.7971326112747192,1.0,0.94516521692276,0.7647058963775635,2.0,1.828372359275818,0.0,0.0159315057098865,5.595119953155518,0.0688677653670311,0.1336996108293533,0.1867911368608474,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1743919104337692,-6.35640287399292
GGOSBIUBELTYKU-UHFFFAOYSA-N,GGOSBIUBELTYKU,O=C(NC(=O)N1CCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch5,-6.117239952087402,0.3134056031703949,1.9428927898406985,3.2497291564941406,2.519608736038208,0.8420358300209045,1.0,1.0,0.7777777910232544,0.0,2.38704252243042,0.0,0.0199948363006114,2.630493402481079,0.0,0.0433673001825809,0.3871140480041504,0.0,0.0,5.0,21.0,4.0,1.0,0.0,0.3018643260002136,-6.117239952087402
GGSIUOLGBXSBBQ-UHFFFAOYSA-N,GGSIUOLGBXSBBQ,O=C(CSc1c2c(nc3ccccc13)CCC2)N1CCCC1,geom_drugs,True,batch5,-5.3882670402526855,0.2538705170154571,3.871931314468384,3.114555597305298,1.388053059577942,1.0271828174591064,1.0,0.8017104268074036,0.4545454680919647,0.0,2.316652774810791,0.0,0.0008982151048257,7.783596515655518,0.5693982839584351,0.1715704351663589,0.0862496867775917,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1877214312553405,-5.3882670402526855
GGSLTSZYFQFSOE-UHFFFAOYSA-N,GGSLTSZYFQFSOE,Fc1ccc(NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch5,-5.616781234741211,0.3148163259029388,1.9278088808059692,3.4278881549835205,2.831923246383667,0.8103512525558472,1.0,0.8454599976539612,0.7222222089767456,1.0,2.084144592285156,0.0,0.0,2.9896531105041504,0.0,0.0,0.5799082517623901,0.0,0.0,2.0,16.0,3.0,1.0,0.0,0.1978432536125183,-5.616781234741211
GGTSBLXHCVWOLX-AATRIKPKSA-N,GGTSBLXHCVWOLX,O=C(/C=C/c1cccs1)NCc1cccnc1,geom_drugs,True,batch5,-5.346139430999756,0.344892680644989,1.6160659790039062,2.8181519508361816,2.6246509552001953,0.7831684350967407,1.0,0.94516521692276,0.7647058963775635,0.0,2.3601036071777344,0.0,0.0,2.630696058273315,0.0326356180012226,0.0,0.5986881852149963,0.0,0.0,2.0,18.0,3.0,0.0,0.0,0.1512939035892486,-5.346139430999756
GGWQYFWIEMNXTJ-UHFFFAOYSA-N,GGWQYFWIEMNXTJ,O=S(=O)(c1ccc(Cl)cc1)N1CCN2CCCC2C1,geom_drugs,True,batch5,-6.005845069885254,0.3269654214382171,0.233084961771965,1.6988469362258911,3.3333606719970703,0.9106236696243286,1.0,1.0,0.8421052694320679,0.0,2.270453453063965,0.0,0.1189601272344589,2.872979640960694,0.8011365532875061,0.1221834942698478,0.8699166774749756,0.0,0.0,6.0,22.0,4.0,1.0,0.0,0.1513835787773132,-6.005845069885254
GHZHWDWADLAOIQ-UHFFFAOYSA-N,GHZHWDWADLAOIQ,N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1,geom_drugs,True,batch5,-6.621695518493652,0.3202008008956909,1.2472529411315918,1.6020442247390747,2.74959659576416,0.802781343460083,1.0,1.0,0.8888888955116272,1.0,1.741330862045288,0.0,0.0,6.40240478515625,0.3029095828533172,0.0,0.3121451735496521,0.0,0.0,7.0,22.0,2.0,1.0,0.0472222231328487,0.2720995843410492,-6.621695518493652
GHZHWDWADLAOIQ-ZDUSSCGKSA-N,GHZHWDWADLAOIQ,N#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1,geom_drugs,True,batch5,-6.621695518493652,0.3197247385978699,1.2472529411315918,1.6020442247390747,2.74959659576416,0.8034408688545227,1.0,1.0,0.8888888955116272,1.0,1.741330862045288,0.0,0.0,6.40240478515625,0.3029095828533172,0.0,0.3121451735496521,0.0,0.0,7.0,22.0,2.0,1.0,0.0472222231328487,0.2720995843410492,-6.621695518493652
GIARKVRCQSNJCF-UHFFFAOYSA-N,GIARKVRCQSNJCF,CC1N=C(N)C(c2nc3ccccc3n2C)=C1O,geom_drugs,True,batch5,-6.13759708404541,0.3326423764228821,3.23510217666626,4.184985160827637,1.8938724994659424,0.7860931754112244,1.0,0.9192217588424684,0.6666666865348816,1.0,1.8830769062042236,0.0,0.0,4.794020652770996,0.5072179436683655,0.0,0.650261402130127,0.0,0.0,4.0,17.0,2.0,1.0,0.1095333322882652,0.1767888367176056,-6.13759708404541
GICGNVGABFUVBH-UHFFFAOYSA-N,GICGNVGABFUVBH,NC(=O)NC(c1ccc(Cl)cc1)c1ccccc1Cl,geom_drugs,True,batch5,-5.930953502655029,0.2712063789367676,3.909006118774414,2.878319501876831,1.466969013214111,0.8806308507919312,0.9685714244842528,0.8811323046684265,0.5789473652839661,1.0,1.907055616378784,0.0,0.0095812371000647,5.631313323974609,0.4134829938411712,0.0419982373714447,0.200818121433258,0.0,0.0,6.0,15.0,1.0,2.0,0.0,0.1443553119897842,-5.930953502655029
GIEZVZLYJRFURT-UHFFFAOYSA-N,GIEZVZLYJRFURT,Cc1cccc(N2CN(Cc3ccco3)CNC2=S)c1,geom_drugs,True,batch5,-5.234861373901367,0.334223598241806,2.969999074935913,3.551276922225952,1.8712363243103027,0.9277992844581604,1.0,0.8973469734191895,0.6499999761581421,0.0,2.11650013923645,0.0,0.1463508009910583,2.655647993087769,0.743746817111969,0.1576041132211685,1.0,0.0,0.0,6.0,18.0,4.0,1.0,0.0,0.0770701542496681,-5.234861373901367
GIGFIWJRTMBSRP-UHFFFAOYSA-N,GIGFIWJRTMBSRP,CCC12CCCN3CCC4(C(=C(C(=O)OC)C1)Nc1ccccc14)C32,geom_drugs,True,batch5,-4.727701187133789,0.2120017558336258,5.06606388092041,5.741873741149902,1.5598807334899902,1.15045166015625,0.8810122013092041,0.7935730814933777,0.4000000059604645,1.0,1.978846311569214,0.0,0.0033568385988473,6.20263671875,0.139334887266159,0.0639501363039016,0.4367164671421051,0.0,0.0,1.0,14.0,1.0,2.0,0.0,0.3369096517562866,-4.727701187133789
GIIIJZOPGUFGBF-UHFFFAOYSA-N,GIIIJZOPGUFGBF,Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch5,-6.119952201843262,0.3309501409530639,0.5946428775787354,1.9597302675247192,3.1757564544677734,0.8722580671310425,1.0,1.0,0.8333333134651184,0.0,2.244335174560547,0.0,0.0942952409386634,4.443771839141846,0.6728096604347229,0.1388192623853683,0.8436090350151062,0.0,0.0,6.0,25.0,3.0,3.0,0.0,0.1611121445894241,-6.119952201843262
GIKVDHLSSAUXLB-UHFFFAOYSA-N,GIKVDHLSSAUXLB,O=C(CCc1c[nH]c2ccccc12)N1CCCC1,geom_drugs,True,batch5,-6.718928337097168,0.2964274883270263,1.371590495109558,2.8616323471069336,2.7964067459106445,0.8386236429214478,1.0,1.0,0.8333333134651184,1.0,1.964769959449768,0.0,0.0,2.2398643493652344,0.0,0.0,0.7442732453346252,0.0,0.0,7.0,26.0,3.0,2.0,0.0,0.1262160986661911,-6.718928337097168
GIWKQLIRNVULJU-UHFFFAOYSA-N,GIWKQLIRNVULJU,C#CCn1ccc(O)c(Cc2c(F)cccc2Cl)c1=O,geom_drugs,True,batch5,-5.596304416656494,0.2783171832561493,1.6426303386688232,3.113797903060913,2.4936583042144775,0.8726881742477417,1.0,1.0,0.800000011920929,1.0,2.0184497833251953,0.0,0.0,3.995189666748047,0.0976393446326255,0.0,0.1537994891405105,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1517172008752823,-5.596304416656494
GJASQCPZJSUPBP-UHFFFAOYSA-N,GJASQCPZJSUPBP,COc1ccc(C2CN(C)CC2C(=O)c2ccc(C)cc2)cc1Cl,geom_drugs,True,batch5,-5.096428871154785,0.233224481344223,4.296006202697754,5.143687725067139,1.7629897594451904,1.140759825706482,0.927312195301056,0.8714034557342529,0.4166666567325592,0.0,2.145742893218994,0.0,0.0024338320363312,7.246479988098144,0.3398822247982025,0.1459065973758697,0.5520116090774536,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.1818932145833969,-5.096428871154785
GJAVPKOQKOOIPD-UHFFFAOYSA-N,GJAVPKOQKOOIPD,O=C1NC(c2cc3c(cc2Cl)OCO3)Oc2ccccc21,geom_drugs,True,batch5,-6.3878560066223145,0.2925577759742737,1.957765817642212,3.258556365966797,2.275946855545044,0.8638852834701538,1.0,1.0,0.8571428656578064,0.0,2.4533238410949707,0.0,0.0,1.81009840965271,0.4434835314750671,0.0,1.0,0.0,0.0,3.0,22.0,3.0,3.0,0.0,0.2514955997467041,-6.3878560066223145
GJIDJZFFJQXZJF-UHFFFAOYSA-N,GJIDJZFFJQXZJF,CNC(=O)c1sccc1SCc1c(Cl)cccc1Cl,geom_drugs,True,batch5,-5.984946250915527,0.2475666254758834,2.3947436809539795,2.1543657779693604,2.3049302101135254,0.930838704109192,1.0,1.0,0.6842105388641357,2.0,2.0206618309020996,0.0,0.0,5.612252712249756,0.4088883399963379,0.0,0.3835477232933044,0.0,0.0,9.0,18.0,0.0,1.0,0.0,0.1475803703069687,-5.984946250915527
GJKWXYNTLSEDTP-UHFFFAOYSA-N,GJKWXYNTLSEDTP,O=C(NNc1ccccc1C(F)(F)F)c1sccc1Br,geom_drugs,True,batch5,-5.591561317443848,0.292004257440567,3.1925084590911865,4.093045234680176,1.7733999490737915,0.8656343817710876,1.0,0.6971408128738403,0.6000000238418579,0.0,2.204737663269043,0.0,0.0006965030333958,6.427359104156494,0.3560127913951874,0.0094147585332393,0.6213276982307434,0.0,0.0,4.0,10.0,3.0,0.0,0.0,0.1924389898777008,-5.591561317443848
GJQCANDRTQADMJ-UHFFFAOYSA-O,GJQCANDRTQADMJ,O=C(c1ccccc1)N1CC[NH+](C2CCCCCC2)CC1,geom_drugs,True,batch5,-6.8075666427612305,0.2590549886226654,2.3091847896575928,3.5601706504821777,2.1229851245880127,1.0506093502044678,1.0,1.0,0.7142857313156128,0.0,2.3838372230529785,0.0,0.01524468511343,5.217157363891602,0.1467199176549911,0.0843191444873809,0.2726316154003143,0.0,0.0,7.0,26.0,3.0,2.0,0.0,0.1736103147268295,-6.8075666427612305
GJTUFBPQCIXLCW-UHFFFAOYSA-N,GJTUFBPQCIXLCW,O=C(CC1CCCCC1)NCc1ccccc1,geom_drugs,True,batch5,-5.511257648468018,0.2975968420505523,1.039280891418457,2.419215440750122,3.1749560832977295,0.8541648983955383,1.0,1.0,0.8235294222831726,0.0,2.281141996383667,0.0,0.0,2.279620409011841,0.1939358711242675,0.0,0.5881839990615845,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.1358674466609954,-5.511257648468018
GJXAMSUVGWUBBP-WUXMJOGZSA-N,GJXAMSUVGWUBBP,Cc1ccc(NC(=O)/C=C2\NC(=O)CS2)cc1,geom_drugs,True,batch5,-5.411567687988281,0.3462456166744232,1.621792197227478,3.198907375335694,2.860630750656128,0.7687168717384338,1.0,0.9192217588424684,0.7647058963775635,1.0,2.0086958408355713,0.0,0.0,3.6476974487304688,0.0,0.0,0.5662384033203125,0.0,0.0,2.0,16.0,3.0,1.0,0.0,0.145189106464386,-5.411567687988281
GKCGWXNLOYTUNC-UHFFFAOYSA-N,GKCGWXNLOYTUNC,C1CCC(N/C(=N/C23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1,geom_drugs,True,batch5,-6.274095058441162,0.2513312101364136,3.396751642227173,3.8993518352508545,1.3781068325042725,1.2458494901657104,1.0,1.0,0.6000000238418579,1.0,1.9809895753860471,0.0,0.0251385979354381,4.583750247955322,0.3215141296386719,0.0405727066099643,0.8175405859947205,0.0,0.0,12.0,28.0,3.0,0.0,0.0,0.154479518532753,-6.274095058441162
GKCOISMINNNSAT-UHFFFAOYSA-N,GKCOISMINNNSAT,CC(C)(C)C(=O)NCCn1ccc2ccccc21,geom_drugs,True,batch5,-6.155753135681152,0.2856297492980957,2.2556631565093994,3.73772644996643,2.4955410957336426,0.8786236643791199,1.0,1.0,0.7777777910232544,0.0,2.1492981910705566,0.0,0.0,5.4915385246276855,0.2313683778047561,0.0,1.0,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.386036217212677,-6.155753135681152
GKDVYKIAIHZAIR-UHFFFAOYSA-N,GKDVYKIAIHZAIR,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1ccsc1,geom_drugs,True,batch5,-4.5665178298950195,0.1236993670463562,5.628861427307129,4.476318359375,0.0416183210909366,1.1690895557403564,0.5341983437538147,0.4466391503810882,0.2307692319154739,1.0,1.8675730228424072,0.0,0.0,5.950981140136719,0.073640264570713,0.0,0.3819645345211029,0.0,0.0,5.0,8.0,0.0,1.0,0.0,0.2015280723571777,-4.5665178298950195
GKHNXNRAWLIBMO-UHFFFAOYSA-N,GKHNXNRAWLIBMO,CC(C)N1C(=O)N(c2ccccc2)C(C)(O)CC1(C)C,geom_drugs,True,batch5,-6.544468879699707,0.2573170661926269,2.7634990215301514,3.7081339359283447,2.0933420658111572,0.9856630563735962,1.0,1.0,0.800000011920929,1.0,1.9347755908966064,0.0,0.0221756156533956,3.264740467071533,0.0,0.0443977303802967,0.240103617310524,0.0,0.0,14.0,29.0,4.0,1.0,0.0,0.2098282873630523,-6.544468879699707
GKIBALMFDWYXPK-ZROIWOOFSA-N,GKIBALMFDWYXPK,CC1C/C(=N/N=C2/NC(=O)CS2)CC(C)(C)C1,geom_drugs,True,batch5,-5.122807502746582,0.2994256615638733,2.476898670196533,3.62919282913208,2.1250429153442383,0.8507813811302185,0.9999479055404664,0.6460495591163635,0.7058823704719543,0.0,2.208371639251709,0.0,0.0,1.511605978012085,0.6876746416091919,0.0,1.0,0.0,0.0,3.0,12.0,4.0,1.0,0.0,0.1273912787437439,-5.122807502746582
GKKCTDUIESJHKR-UHFFFAOYSA-N,GKKCTDUIESJHKR,Cc1cc(=O)[nH]c(SCCc2ccccc2)n1,geom_drugs,True,batch5,-6.1201677322387695,0.3217410743236542,1.2846709489822388,1.3463510274887085,3.019108295440674,0.8006594777107239,1.0,1.0,0.8235294222831726,1.0,1.847363233566284,0.0,0.0,4.747220993041992,0.5092046856880188,0.0,0.4182583689689636,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.2461597025394439,-6.1201677322387695
GKOUEWHYLFOVFG-UHFFFAOYSA-N,GKOUEWHYLFOVFG,O=C(Nc1ccccc1C(F)(F)F)NC1CCCCC1,geom_drugs,True,batch5,-6.066918849945068,0.2861153185367584,0.8539849519729614,2.4587838649749756,2.9363138675689697,0.8873404860496521,1.0,1.0,0.949999988079071,0.0,2.3527071475982666,0.0,0.0093004908412694,2.0384366512298584,0.0,0.0260631330311298,0.8340659141540527,0.0,0.0,5.0,25.0,3.0,1.0,0.0,0.2000208497047424,-6.066918849945068
GKROSZKKULVOCT-UHFFFAOYSA-N,GKROSZKKULVOCT,C=CCNC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,geom_drugs,True,batch5,-4.0955634117126465,0.2586253881454468,3.82515811920166,4.548875331878662,1.7906277179718018,0.9761146903038024,1.0,0.949233889579773,0.5789473652839661,0.0,2.311849355697632,0.0,0.0,3.2978711128234863,0.0,0.0,0.5307388305664062,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.137414813041687,-4.0955634117126465
GKYVEAGTYREMPE-UHFFFAOYSA-N,GKYVEAGTYREMPE,CC1CC2=C(C(=O)O1)C(c1ccc(Cl)cc1)Nc1ccccc1N2,geom_drugs,True,batch5,-5.476273536682129,0.2411892712116241,4.365262031555176,4.598460674285889,1.0850741863250732,1.059383511543274,0.9968982934951782,0.7976417541503906,0.4583333432674408,2.0,1.8742247819900513,0.0,0.0225037280470132,3.5958054065704346,0.2899872362613678,0.046805165708065,0.7146549820899963,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.2042924463748932,-5.476273536682129
GLCAYVNCQJEFFA-UHFFFAOYSA-N,GLCAYVNCQJEFFA,Cn1ccc(C(=O)NC(=S)N2CCSCC2)n1,geom_drugs,True,batch5,-4.9804911613464355,0.297473132610321,2.6399528980255127,3.470600128173828,1.7475972175598145,0.8234265446662903,0.9260661005973816,0.598231315612793,0.6470588445663452,0.0,2.332749843597412,0.0,0.0,2.877977132797241,0.0,0.0,0.6023203134536743,0.0,0.0,4.0,11.0,5.0,1.0,0.0,0.1283589601516723,-4.9804911613464355
GLEOFLAUVRZWCC-UHFFFAOYSA-N,GLEOFLAUVRZWCC,Cc1nc2cc(NC(=O)N3CCCC3)ccc2n1C,geom_drugs,True,batch5,-5.730572700500488,0.3034452795982361,1.951919436454773,3.0841565132141113,2.0219757556915283,0.8651182651519775,1.0,0.9711086750030518,0.7894737124443054,0.0,2.118380069732666,0.0,0.0255553051829338,4.648982524871826,0.345225840806961,0.0431953333318233,0.2099841982126236,0.0,0.0,10.0,19.0,5.0,3.0,0.0,0.092376209795475,-5.730572700500488
GLNLHTHXORPIAX-UHFFFAOYSA-N,GLNLHTHXORPIAX,CCC(=O)Nc1ccnc(-c2cccnc2)n1,geom_drugs,True,batch5,-5.591495037078857,0.3627988994121551,2.671145439147949,3.754879713058472,2.82057785987854,0.7413620352745056,0.9780600070953368,0.7935730814933777,0.7058823704719543,1.0,1.869618773460388,0.0,0.0,6.896986961364746,0.1236059218645095,0.0,0.6725559234619141,0.0,0.0,2.0,14.0,3.0,0.0,0.0776999965310096,0.1345413625240326,-5.591495037078857
GLPWQPUDEXHWNN-UHFFFAOYSA-N,GLPWQPUDEXHWNN,FC(F)(F)c1cccc(CNC(=S)Nc2ccccc2)c1,geom_drugs,True,batch5,-5.379418849945068,0.2641283273696899,2.243368864059448,3.6527328491210938,2.1481740474700928,0.9234695434570312,1.0,0.9715290665626526,0.7142857313156128,1.0,1.983926057815552,0.0,0.0101664960384368,2.635401725769043,0.5794699788093567,0.011009850539267,0.4311611652374267,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1599470824003219,-5.379418849945068
GLQGKBSYJAGVAW-UHFFFAOYSA-N,GLQGKBSYJAGVAW,C=CCSc1nc(N(CC)CC)c2sccc2n1,geom_drugs,True,batch5,-2.8361213207244873,0.2219094336032867,4.163224220275879,4.48154354095459,1.2901575565338137,0.9062365293502808,0.7609635591506958,0.5244695544242859,0.4444444477558136,1.0,1.751046061515808,0.0,0.0372948981821537,4.450953483581543,0.0,0.1103023067116737,0.3872107267379761,0.0,0.0,9.0,11.0,2.0,1.0,0.0,0.1616750359535217,-2.8361213207244873
GLWLSFWSHITGRU-UHFFFAOYSA-N,GLWLSFWSHITGRU,OC1CCC(Nc2ncnc3sccc23)CC1,geom_drugs,True,batch5,-5.997616767883301,0.3398455083370209,2.543992280960083,1.740268588066101,1.8747107982635496,0.7897634506225586,1.0,0.949233889579773,0.7058823704719543,0.0,2.196850061416626,0.0,0.0,1.742967128753662,0.8781442046165466,0.0,1.0,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.2232724130153656,-5.997616767883301
GLXNVODYOHCEND-UHFFFAOYSA-N,GLXNVODYOHCEND,CCCc1c(C)[nH]c2ccc(C(=O)O)cc2c1=S,geom_drugs,True,batch5,-4.614784240722656,0.2269675582647323,4.187655448913574,4.97983455657959,1.7644799947738647,0.848917543888092,0.7059800624847412,0.59416264295578,0.5,0.0,2.206448554992676,0.0,0.0,5.9435954093933105,0.0,0.0,0.5773470997810364,0.0,0.0,3.0,10.0,2.0,3.0,0.0,0.1625277400016784,-4.614784240722656
GLXSPIZLVFEIKI-UHFFFAOYSA-O,GLXSPIZLVFEIKI,OC(C#CC[NH+]1CCOCC1)(c1ccccc1)C1CC1,geom_drugs,True,batch5,-4.9500932693481445,0.2490860521793365,3.2919514179229736,4.107224941253662,1.8166210651397705,0.97298926115036,1.0,1.0,0.6000000238418579,1.0,1.81209659576416,0.0,0.0,6.502898693084717,0.0314330086112022,0.0,0.2674941718578338,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1453360468149185,-4.9500932693481445
GMBQZIIUCVWOCD-WWASVFFGSA-N,GMBQZIIUCVWOCD,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,geom_drugs,True,batch5,-5.569152355194092,0.25,3.774963140487671,4.092080116271973,1.2912583351135254,1.5218350887298584,1.0,1.0,0.6000000238418579,0.0,2.1094374656677246,0.0,0.0,3.0740132331848145,0.7559781670570374,0.0,0.7978431582450867,0.0,0.0,16.0,43.0,1.0,1.0,0.0,0.2402943223714828,-5.569152355194092
GMSJLIWEQRALHY-UHFFFAOYSA-O,GMSJLIWEQRALHY,Cc1c(C[NH+](C)C)c2c(n1Cc1ccccc1)C(=O)c1ccccc1-2,geom_drugs,True,batch5,-5.601136207580566,0.2536352276802063,4.357234954833984,5.211531639099121,1.9115355014801023,1.1494193077087402,1.0,1.0,0.4799999892711639,0.0,2.1821465492248535,0.0,0.007535561453551,6.6397552490234375,0.4187843203544616,0.1451274454593658,0.5077475309371948,0.0,0.0,8.0,22.0,1.0,1.0,0.0,0.1853287369012832,-5.601136207580566
GMXDICRNXLEYQM-UHFFFAOYSA-O,GMXDICRNXLEYQM,N=C1c2ccccc2C[NH+]1CC(=O)c1ccccc1,geom_drugs,True,batch5,-6.920377731323242,0.322115033864975,2.3179965019226074,3.6025004386901855,2.601954221725464,0.8484874367713928,1.0,0.9711086750030518,0.6842105388641357,1.0,2.087557554244995,0.0,0.0697821527719497,5.034571647644043,0.4146677255630493,0.1618696600198745,1.0,0.0,0.0,2.0,19.0,3.0,0.0,0.0,0.1931929886341095,-6.920377731323242
GMZSYRSBAMAPFL-UHFFFAOYSA-N,GMZSYRSBAMAPFL,COc1ccc(OC)c(NC(=O)C2CCCC2)c1,geom_drugs,True,batch5,-5.221602916717529,0.2802739143371582,3.8634934425354,4.506441116333008,1.3586938381195068,0.8542795777320862,0.9709548354148864,0.7716982960700989,0.6111111044883728,1.0,1.7442034482955933,0.0,0.0,5.484953880310059,0.3052217364311218,0.0,0.3344507217407226,0.0,0.0,5.0,15.0,3.0,3.0,0.0,0.1702295541763305,-5.221602916717529
GNEKIAJFZADLKK-UHFFFAOYSA-N,GNEKIAJFZADLKK,CC(C)NCc1nnc(-c2ccccc2Cl)o1,geom_drugs,True,batch5,-6.338424205780029,0.3492299914360046,1.400842547416687,1.563204288482666,3.0948972702026367,0.8042150735855103,1.0,0.9070757627487184,0.7647058963775635,1.0,2.069375991821289,0.0,0.0668054148554802,4.950177192687988,0.3018542230129242,0.1436765193939209,0.3833253383636474,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1605934053659439,-6.338424205780029
GNEZAJMDQFYNJK-UHFFFAOYSA-N,GNEZAJMDQFYNJK,CC1CCN(CC(=O)N2CCc3ccccc32)CC1,geom_drugs,True,batch5,-6.884061813354492,0.2788258790969848,1.536123752593994,2.83738112449646,3.098627805709839,0.9203153848648072,1.0,1.0,0.7368420958518982,0.0,2.2608625888824463,0.0,0.0185998249799013,4.361616611480713,0.0,0.0521246381103992,0.7001277208328247,0.0,0.0,2.0,23.0,3.0,1.0,0.0,0.1604986041784286,-6.884061813354492
GNGNIJOTWKGGJV-UHFFFAOYSA-N,GNGNIJOTWKGGJV,Cc1cc(C)c(S(=O)(=O)N2CCc3ccccc32)c(C)c1,geom_drugs,True,batch5,-4.593676567077637,0.257546067237854,3.7635676860809326,3.7786011695861816,1.1593436002731323,0.984028697013855,1.0,0.8714034557342529,0.5714285969734192,0.0,2.2282285690307617,0.0,0.0,5.036294460296631,0.2012438923120498,0.0,0.7089146375656128,0.0,0.0,10.0,17.0,2.0,0.0,0.0,0.3519250452518463,-4.593676567077637
GNGXKQMVTQITME-UHFFFAOYSA-N,GNGXKQMVTQITME,Cc1cccc(OCCN2CCOCC2)c1C,geom_drugs,True,batch5,-4.694425106048584,0.3445305824279785,2.3092291355133057,1.1906702518463137,1.7645578384399414,0.8500358462333679,1.0,1.0,0.7058823704719543,0.0,2.335052490234375,0.0,0.0992889180779457,2.9107255935668945,0.9365256428718568,0.1013879105448722,1.0,1.0,0.551933228969574,15.0,24.0,2.0,3.0,0.0,0.1283772736787796,-4.694425106048584
GNTZZDMWRTYPMF-UHFFFAOYSA-N,GNTZZDMWRTYPMF,O=C1CC(N2CCSCC2)C(=O)N1c1ccccc1,geom_drugs,True,batch5,-6.871075630187988,0.298027753829956,1.5261437892913818,3.0613863468170166,2.8651890754699707,0.8761577010154724,1.0,1.0,0.7894737124443054,0.0,2.2485032081604004,0.0,0.0251070596277713,5.229462623596191,0.0,0.140608012676239,0.4803521633148193,0.0,0.0,3.0,21.0,4.0,0.0,0.0,0.1456968188285827,-6.871075630187988
GNVDDGNHAHAHCY-UHFFFAOYSA-N,GNVDDGNHAHAHCY,CC(=O)Cc1nsc(Nc2ccc(C)cc2)n1,geom_drugs,True,batch5,-5.6289825439453125,0.3387832343578338,2.638162136077881,2.187331438064575,2.1072418689727783,0.7911684513092041,1.0,0.94516521692276,0.7058823704719543,0.0,2.274237155914306,0.0,0.0,2.8014421463012695,0.6254250407218933,0.0,0.7313057780265808,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1509475260972976,-5.6289825439453125
GODQQDOMVKQCTQ-UHFFFAOYSA-N,GODQQDOMVKQCTQ,Cc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCCCC2,geom_drugs,True,batch5,-5.068819522857666,0.2628697454929352,4.343196868896484,4.6967878341674805,1.1628960371017456,0.9173046350479126,0.9369208812713624,0.8195165395736694,0.550000011920929,0.0,2.296185255050659,0.0,0.0162044931203126,6.298794746398926,0.4460439682006836,0.1787379086017608,1.0,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1598173379898071,-5.068819522857666
GOQCYAVABDHTNR-UHFFFAOYSA-N,GOQCYAVABDHTNR,COc1ccc(C)cc1Nc1c2c(nc3ccccc13)CCC2,geom_drugs,True,batch5,-4.954104423522949,0.2574286758899688,4.853407382965088,5.355772972106934,1.7555676698684692,1.0339211225509644,0.8550686836242676,0.7676295638084412,0.4347825944423675,2.0,1.8883006572723389,0.0,0.1346989423036575,4.168728828430176,0.4207046031951904,0.1703152507543563,1.0,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.1591461896896362,-4.954104423522949
GOVGXMFTKMWFCG-UHFFFAOYSA-N,GOVGXMFTKMWFCG,c1ccc2c(c1)CCN2CCN1CCc2ccccc21,geom_drugs,True,batch5,-6.160008907318115,0.2675296068191528,2.195725679397583,3.4089980125427246,2.9205098152160645,0.9309820532798768,1.0,1.0,0.6499999761581421,0.0,2.428208112716675,0.0,0.0,2.686659812927246,0.675998866558075,0.0,1.0,0.0,0.0,4.0,25.0,2.0,2.0,0.0,0.1655870079994201,-6.160008907318115
GOYOCCTUHHVZNJ-UHFFFAOYSA-O,GOYOCCTUHHVZNJ,O=C(C1CCC[NH+](Cc2cccs2)C1)N1CCCCCC1,geom_drugs,True,batch5,-5.794917106628418,0.3102271854877472,2.8181095123291016,1.7812604904174805,1.1591837406158447,1.0734050273895264,1.0,1.0,0.6666666865348816,0.0,2.3999154567718506,0.0,0.1307838857173919,3.714257955551147,0.8638463020324707,0.1397229582071304,0.6491171717643738,0.0,0.0,9.0,29.0,3.0,2.0,0.0,0.1381436437368393,-5.794917106628418
GPGFZYXTSUJNFM-UHFFFAOYSA-O,GPGFZYXTSUJNFM,OC(COCc1ccccc1)C[NH+]1CCCC1,geom_drugs,True,batch5,-5.632828235626221,0.3358754217624664,0.8371293544769287,2.293731927871704,3.166421413421631,0.8584086298942566,1.0,1.0,0.8823529481887817,1.0,1.9703137874603271,0.0,0.1122768893837928,3.6652421951293945,0.4268335700035095,0.1185198649764061,1.0,0.0,0.0,10.0,26.0,3.0,3.0,0.0,0.1443157345056533,-5.632828235626221
GPGPMTJDJOJCNO-ZROIWOOFSA-N,GPGPMTJDJOJCNO,O=C1N/C(=C\c2ccc(O)cc2)C(=O)c2ccccc21,geom_drugs,True,batch5,-6.957281112670898,0.312369167804718,1.134012222290039,2.722625732421875,2.7424569129943848,0.8289892673492432,1.0,1.0,0.8500000238418579,0.0,2.267460346221924,0.0,0.0,8.09669303894043,0.0839090794324874,0.0,0.4547008872032165,0.0,0.0,5.0,20.0,3.0,1.0,0.0799999982118606,0.1258816421031952,-6.957281112670898
GPIXKRRTWFUPEC-UHFFFAOYSA-O,GPIXKRRTWFUPEC,Cc1cc(C)c(NC(=O)C2CCCC[NH+]2C)c(C)c1,geom_drugs,True,batch5,-6.045449256896973,0.3255769610404968,1.4642518758773804,1.2021899223327637,2.5321037769317627,0.9634695053100586,1.0,1.0,0.8421052694320679,0.0,2.1649279594421387,0.0,0.1443535834550857,3.1904654502868652,0.8978655338287354,0.1443568766117096,0.8923724889755249,1.0,0.3203466236591339,14.0,27.0,3.0,2.0,0.0,0.14740751683712,-6.045449256896973
GPKKLPRWCJJAQL-UHFFFAOYSA-N,GPKKLPRWCJJAQL,CSC1=C(C#N)C(c2ccccc2Cl)C2=C(N1)c1ccccc1C2=O,geom_drugs,True,batch5,-4.761175632476807,0.186703011393547,5.518030166625977,6.114958763122559,1.528565526008606,1.0974336862564087,0.8235383033752441,0.7676295638084412,0.4000000059604645,2.0,1.974498391151428,0.0,0.0,4.641469478607178,0.3371893167495727,0.0,0.6765623688697815,0.0,0.0,1.0,13.0,1.0,1.0,0.0,0.154116615653038,-4.761175632476807
GPNIQDOZGUKXSR-UHFFFAOYSA-N,GPNIQDOZGUKXSR,Cc1cc(C(=O)NC2CCCCC2)c2cc(F)ccc2n1,geom_drugs,True,batch5,-4.634077548980713,0.2626450359821319,3.384873390197754,3.798734664916992,1.507912039756775,0.9524874687194824,1.0,1.0,0.5714285969734192,0.0,2.3988559246063232,0.0,0.0,3.6417739391326904,0.3559165596961975,0.0,0.5684978365898132,0.0,0.0,9.0,23.0,2.0,1.0,0.0,0.1290441900491714,-4.634077548980713
GPPOWELDCJJAIZ-UHFFFAOYSA-N,GPPOWELDCJJAIZ,O=C(NN=C1CCCCCC1)c1ccncc1,geom_drugs,True,batch5,-5.461707592010498,0.3317619860172272,2.9283480644226074,3.501781940460205,1.7354875802993774,0.8006308078765869,1.0,1.0,0.7647058963775635,0.0,2.502887725830078,0.0,0.0,4.345447540283203,0.4206573963165283,0.0,0.4794811010360718,0.0,0.0,8.0,23.0,3.0,0.0,0.0,0.1666188538074493,-5.461707592010498
GPVWFCAJCLWTPF-MQIHADEYSA-O,GPVWFCAJCLWTPF,COc1ccc(/C=C2\C(=N\O)C3CC[NH+]2CC3)cc1,geom_drugs,True,batch5,-5.992570400238037,0.3302430510520935,2.751641273498535,3.868839263916016,2.2584924697875977,0.8836702704429626,1.0,0.94516521692276,0.6842105388641357,1.0,1.8255473375320437,0.0,0.1262015849351883,4.422224998474121,0.4995733201503753,0.183339387178421,1.0,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.1385507434606552,-5.992570400238037
GPZLXETWYWTFIY-UHFFFAOYSA-N,GPZLXETWYWTFIY,COc1ccc(C2c3ccsc3CCN2C(=O)NC(C)(C)C)cc1,geom_drugs,True,batch5,-4.764038562774658,0.25043785572052,4.158773899078369,5.255321025848389,2.4300286769866943,1.1510250568389893,1.0,0.9970521926879884,0.4583333432674408,0.0,2.1143038272857666,0.0,0.0004512346640694,7.129696846008301,0.0,0.0428630039095878,0.1969593465328216,0.0,0.0,7.0,20.0,1.0,1.0,0.0,0.1667871624231338,-4.764038562774658
GQHBRKSTBFJEBG-CXUHLZMHSA-N,GQHBRKSTBFJEBG,O=C(N/N=C/c1cccnc1)c1ccccc1Cl,geom_drugs,True,batch5,-5.587799072265625,0.3383078575134277,1.3935353755950928,1.008612036705017,2.8806684017181396,0.7917993068695068,1.0,0.9548940062522888,0.7777777910232544,0.0,2.3529772758483887,0.0,0.0,1.6748528480529783,0.3580949604511261,0.0,1.0,0.0,0.0,7.0,16.0,3.0,0.0,0.0,0.1333169043064117,-5.587799072265625
GQIKGPQNTHPGIN-UHFFFAOYSA-N,GQIKGPQNTHPGIN,CC(C)N(Cc1nc2ccccc2[nH]1)C(C)C,geom_drugs,True,batch5,-6.482019901275635,0.3069820404052734,1.9454327821731567,3.448315143585205,2.651691198348999,0.8538781404495239,1.0,1.0,0.8235294222831726,0.0,2.1207754611968994,0.0,0.0205129850655794,5.2435173988342285,0.0,0.1165354996919632,1.0,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.2530191838741302,-6.482019901275635
GQRRXUHFGGSCQX-VOTSOKGWSA-N,GQRRXUHFGGSCQX,O=C(/C=C/c1ccccc1)NC1CCSC1=O,geom_drugs,True,batch5,-5.931364059448242,0.3115326464176178,3.79590106010437,3.5206539630889893,1.2402881383895874,0.7917993068695068,0.9328991174697876,0.8454599976539612,0.5882353186607361,1.0,1.8453783988952637,0.0,0.0,5.1889262199401855,0.28578782081604,0.0,0.8020542860031128,0.0,0.0,5.0,16.0,1.0,1.0,0.0,0.1328058093786239,-5.931364059448242
GQWPJPWDVIJWGJ-UHFFFAOYSA-N,GQWPJPWDVIJWGJ,CC1(C)CC(=O)C=C(Nc2ccc(Cl)c(Br)c2)C1,geom_drugs,True,batch5,-5.93787956237793,0.2570618689060211,2.7347190380096436,3.973573446273804,2.331709861755371,0.900014340877533,1.0,0.9581670165061952,0.6666666865348816,2.0,1.6739332675933838,0.0,0.0,4.603122711181641,0.5969004034996033,0.0,1.0,0.0,0.0,2.0,15.0,1.0,1.0,0.0,0.1983569413423538,-5.93787956237793
GRPONLCDRJEXHO-UHFFFAOYSA-N,GRPONLCDRJEXHO,Cc1nnsc1C(=O)NC(C)c1ccccc1,geom_drugs,True,batch5,-4.801756858825684,0.3399324119091034,2.151960849761963,3.697014808654785,2.3624014854431152,0.7896487712860107,1.0,0.7716982960700989,0.7647058963775635,0.0,2.318774938583374,0.0,0.0,2.1566736698150635,0.0678505003452301,0.0,0.6109886169433594,0.0,0.0,2.0,14.0,4.0,0.0,0.0,0.19406658411026,-4.801756858825684
GRSAJRGTWMJWLU-UHFFFAOYSA-N,GRSAJRGTWMJWLU,CCc1ccccc1NC(=O)c1onc(C)c1Cl,geom_drugs,True,batch5,-5.250744342803955,0.3157689571380615,0.4342097640037536,1.5917912721633911,3.3969016075134277,0.8237132430076599,1.0,1.0,1.0,0.0,2.260406732559204,0.0,0.0,1.3945486545562744,0.6259378790855408,0.0,1.0,0.0,0.0,7.0,22.0,4.0,2.0,0.0,0.1586625725030899,-5.250744342803955
GRSGNBWLJCPRMF-UHFFFAOYSA-O,GRSGNBWLJCPRMF,c1ccc(-c2ccccc2OCCC[NH+]2CCCC2)cc1,geom_drugs,True,batch5,-4.423344135284424,0.2508344054222107,4.4644975662231445,4.420319080352783,1.297595500946045,1.0250608921051023,0.9751304388046264,0.9192217588424684,0.523809552192688,0.0,2.326950788497925,0.0,0.0076518696732819,6.606499671936035,0.5333496332168579,0.1392136663198471,1.0,0.0,0.0,4.0,17.0,1.0,2.0,0.0,0.1324566602706909,-4.423344135284424
GRVPVNGAKKAGRU-UHFFFAOYSA-N,GRVPVNGAKKAGRU,CN1CCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)CC1,geom_drugs,True,batch5,-6.206808567047119,0.2555735111236572,0.7786408066749573,2.1708459854125977,3.099571228027344,1.1552687883377075,1.0,1.0,0.9523809552192688,0.0,2.1726789474487305,0.0,0.0119154918938875,5.8513898849487305,0.2882920205593109,0.138165682554245,0.418584793806076,0.0,0.0,15.0,34.0,3.0,2.0,0.0,0.2967288494110107,-6.206808567047119
GRXBURXHFVDQEI-JMVBYTIWSA-N,GRXBURXHFVDQEI,CN1/C(=C\C=C2/SC(=S)NC2=O)C(C)(C)c2ccccc21,geom_drugs,True,batch5,-3.70721983909607,0.2570125460624695,3.4384098052978516,4.313874244689941,1.9516985416412351,0.9883010983467102,1.0,0.6938678622245789,0.5714285969734192,0.0,2.270132064819336,0.0,0.0,6.477916717529297,0.3011197745800018,0.0,0.6976223587989807,1.0,0.4024152457714081,3.0,12.0,2.0,2.0,0.0,0.1126531586050987,-3.70721983909607
GSENLDURLPGTGT-UHFFFAOYSA-N,GSENLDURLPGTGT,CCOc1cc(CN2CCSCC2)ccc1O,geom_drugs,True,batch5,-6.184219837188721,0.3200974464416504,0.7121055126190186,1.114891529083252,2.854100227355957,0.8534193634986877,1.0,1.0,0.8235294222831726,1.0,1.6503567695617676,0.0,0.0713303238153457,1.5258430242538452,0.9362824559211732,0.1437422782182693,1.0,0.0,0.0,8.0,22.0,3.0,3.0,0.0,0.163948193192482,-6.184219837188721
GSQMGMGFFHBSBE-UHFFFAOYSA-N,GSQMGMGFFHBSBE,Cc1ccc(CCNC(=O)Cn2cccc2)cc1,geom_drugs,True,batch5,-5.029390335083008,0.2846968472003937,3.7136828899383545,3.494110345840454,1.09136962890625,0.8596702218055725,1.0,1.0,0.6111111044883728,1.0,2.072695016860962,0.0,0.0,4.7195353507995605,0.4935361444950104,0.0,0.664574384689331,0.0,0.0,5.0,21.0,1.0,2.0,0.0,0.1348133236169815,-5.029390335083008
GSRBWMZUZSFNMC-UHFFFAOYSA-N,GSRBWMZUZSFNMC,CC(Sc1nccn1C)C(=O)Nc1ccccc1,geom_drugs,True,batch5,-6.0713419914245605,0.3042737543582916,1.7257814407348633,3.3204216957092285,2.445027112960815,0.842265248298645,1.0,0.9232904314994812,0.7777777910232544,0.0,2.1323423385620117,0.0,0.0,3.258021831512451,0.4696241617202759,0.0,0.6015214920043945,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.161681443452835,-6.0713419914245605
GSRTZNULQQHXCN-UHFFFAOYSA-N,GSRTZNULQQHXCN,Cc1cccc(N2C(=O)CC(n3ccnc3)C2=O)c1C,geom_drugs,True,batch5,-7.151443004608154,0.336405336856842,0.5271908640861511,1.6213507652282717,3.3897955417633057,0.875268816947937,1.0,1.0,0.8500000238418579,0.0,2.281719446182251,0.0,0.1094966903328895,4.703585147857666,0.7733632326126099,0.1926907300949096,0.5365988612174988,0.0,0.0,9.0,25.0,4.0,0.0,0.0,0.1473682969808578,-7.151443004608154
GSXJSGMDWKPVBY-UHFFFAOYSA-N,GSXJSGMDWKPVBY,c1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1,geom_drugs,True,batch5,-5.831867218017578,0.3094981014728546,3.2454545497894287,4.376773834228516,2.067180871963501,1.0055627822875977,1.0,1.0,0.6190476417541504,0.0,2.3866257667541504,0.0,0.1207255944609642,2.74288558959961,0.6559074521064758,0.1271997392177581,1.0,0.0,0.0,7.0,26.0,1.0,1.0,0.0,0.1713247150182724,-5.831867218017578
GTASINNBHPKIED-CAOOACKPSA-N,GTASINNBHPKIED,C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccccn1,geom_drugs,True,batch5,-6.295284271240234,0.3049840331077575,1.4279247522354126,2.8661978244781494,3.072549104690552,0.8249175548553467,1.0,1.0,0.8333333134651184,1.0,1.94674551486969,0.0,0.0,4.06872034072876,0.0,0.0,0.3936163485050201,0.0,0.0,4.0,19.0,4.0,0.0,0.0,0.3040542006492615,-6.295284271240234
GTAWFIKDUIDKEP-UHFFFAOYSA-N,GTAWFIKDUIDKEP,CC1(C)OC(=O)C(=CNc2ccccc2)C(=O)O1,geom_drugs,True,batch5,-6.581192970275879,0.353389173746109,1.462269902229309,1.2985634803771973,2.484375,0.7827383279800415,1.0,0.9711086750030518,0.8333333134651184,0.0,2.372230529785156,0.0,0.0181422866880893,2.187669277191162,0.0,0.0468802265822887,0.2664410769939422,0.0,0.0,6.0,18.0,5.0,3.0,0.0771666690707206,0.1420681923627853,-6.581192970275879
GTIMIRXTVQAQKH-UHFFFAOYSA-N,GTIMIRXTVQAQKH,COc1cccc2c(=S)c(CCC(C)=O)c(C)[nH]c12,geom_drugs,True,batch5,-4.781639575958252,0.2639666795730591,4.139434814453125,3.9119060039520264,0.6697828769683838,0.9089892506599426,1.0,0.9232904314994812,0.5789473652839661,1.0,1.8033570051193235,0.0,0.0,4.285400867462158,0.5415744781494141,0.0,1.0,0.0,0.0,6.0,19.0,2.0,3.0,0.0,0.2299429923295974,-4.781639575958252
GTOSWUGHDOVJMZ-UHFFFAOYSA-N,GTOSWUGHDOVJMZ,COc1ccc(Nc2nc(C)cc(=O)[nH]2)cc1,geom_drugs,True,batch5,-6.193634986877441,0.3624945282936096,2.626310110092163,3.9154865741729736,2.4389984607696533,0.7485304474830627,1.0,0.7457547783851624,0.7058823704719543,1.0,2.0561842918395996,0.0,0.0,1.5616244077682495,0.5375919342041016,0.0,1.0,0.0,0.0,3.0,14.0,4.0,1.0,0.0934666693210601,0.1719351261854171,-6.193634986877441
GTUBLXPYISHKLW-MHWRWJLKSA-N,GTUBLXPYISHKLW,CC1CCC(C(C)C)C(=O)/C1=C/c1ccc(N)cc1,geom_drugs,True,batch5,-6.523742198944092,0.2626109719276428,1.4762747287750244,1.418900966644287,2.5532259941101074,0.9526594877243042,1.0,1.0,0.7894737124443054,0.0,2.160675525665283,0.0,0.0,1.4626845121383667,0.5526605248451233,0.0,1.0,0.0,0.0,7.0,31.0,1.0,0.0,0.0,0.3253212571144104,-6.523742198944092
GUDVDUMEQMYGHR-UHFFFAOYSA-N,GUDVDUMEQMYGHR,CCC1(C)Cc2sc3c(=O)[nH]c(=S)[nH]c3c2CO1,geom_drugs,True,batch5,-6.403580665588379,0.2954205572605133,3.1522152423858643,3.8318448066711426,1.8748128414154053,0.8403154015541077,1.0,1.0,0.7222222089767456,1.0,1.9360333681106567,0.0,0.0,5.601284503936768,0.4529924094676971,0.0,0.6711599230766296,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.1322740465402603,-6.403580665588379
GUGDOQUNRRSEHE-UHFFFAOYSA-N,GUGDOQUNRRSEHE,CN(C)NC1CC(=O)N(c2ccccc2)C1=O,geom_drugs,True,batch5,-7.427807331085205,0.3411570489406585,0.4441338777542114,1.5116569995880127,3.0197129249572754,0.7751398086547852,1.0,1.0,0.9411764740943908,1.0,2.0028913021087646,0.0,0.0,1.547476291656494,0.5172417759895325,0.0,1.0,1.0,0.2552864551544189,6.0,21.0,5.0,0.0,0.0,0.137163445353508,-7.427807331085205
GUVYOPZXHYTYOY-KAMYIIQDSA-N,GUVYOPZXHYTYOY,N#C/C(=C1/C(=O)Nc2ccc(Br)cc21)c1ccccn1,geom_drugs,True,batch5,-6.61895751953125,0.2887779176235199,1.0931525230407717,2.570561408996582,3.0066051483154297,0.8519856333732605,1.0,1.0,0.8999999761581421,1.0,1.7060257196426392,0.0,0.0,3.5829226970672607,0.3341776728630066,0.0,1.0,0.0,0.0,2.0,18.0,4.0,1.0,0.0963333323597908,0.8662769794464111,-6.61895751953125
GVUCBTUKYVLGSX-UHFFFAOYSA-N,GVUCBTUKYVLGSX,O=C(NNC(=O)c1ccccc1Cl)c1cccs1,geom_drugs,True,batch5,-5.965232849121094,0.3192293643951416,1.8524075746536257,2.9202232360839844,2.9762589931488037,0.8041290044784546,1.0,0.7814270853996277,0.7222222089767456,1.0,1.8662515878677368,0.0,0.0,4.7691755294799805,0.1752915829420089,0.0,0.6942371726036072,0.0,0.0,3.0,13.0,4.0,0.0,0.0,0.1746816039085388,-5.965232849121094
GVURHIGCSZLZRR-UHFFFAOYSA-N,GVURHIGCSZLZRR,CC(=O)c1cccc(NC(=O)c2ccc(C)o2)c1,geom_drugs,True,batch5,-4.951916694641113,0.3391512334346771,1.95618999004364,3.1868982315063477,2.1553845405578613,0.790681004524231,1.0,0.86733478307724,0.7222222089767456,0.0,2.2370524406433105,0.0,0.0,1.9940048456192017,0.0634966939687728,0.0,0.7254027724266052,0.0,0.0,5.0,14.0,3.0,2.0,0.0,0.1121851801872253,-4.951916694641113
GVXAIGQENUIKCO-UHFFFAOYSA-N,GVXAIGQENUIKCO,Cc1cc(NC(=O)c2ccc(C#N)cc2)on1,geom_drugs,True,batch5,-4.9849982261657715,0.396956205368042,0.7833259701728821,1.2400182485580444,3.134953260421753,0.7177634239196777,1.0,0.8413913249969482,0.8235294222831726,0.0,2.3172495365142822,0.0,0.0,1.8229191303253176,0.2249481379985809,0.0,0.8489160537719727,0.0,0.0,1.0,14.0,4.0,1.0,0.2522666752338409,0.1720765084028244,-4.9849982261657715
GVZDDZHOCZYDBT-SAPNQHFASA-N,GVZDDZHOCZYDBT,CN1CCN(c2ccccc2/C=C2/C(=O)Nc3ccccc32)CC1,geom_drugs,True,batch5,-5.034474849700928,0.191527783870697,5.2347588539123535,5.0252909660339355,0.7565804719924927,1.081921100616455,0.7813069820404053,0.6938678622245789,0.375,1.0,1.711971402168274,0.0,0.0112309390679001,6.395656108856201,0.7453400492668152,0.1442757844924926,0.4292238056659698,0.0,0.0,7.0,10.0,1.0,2.0,0.0,0.2379732877016067,-5.034474849700928
GVZNNNWVSDWYFO-UHFFFAOYSA-N,GVZNNNWVSDWYFO,COC(=O)c1sc2nc3c(cc2c1N)CCCC3,geom_drugs,True,batch5,-6.124020576477051,0.3143515884876251,3.179950714111328,4.147213935852051,2.031949281692505,0.8113261461257935,1.0,0.9711086750030518,0.6666666865348816,1.0,2.001272678375244,0.0,0.0004791846731677,7.137377738952637,0.1992655247449875,0.0462108366191387,0.4512285888195038,0.0,0.0,6.0,19.0,1.0,0.0,0.021708333864808,0.1520760059356689,-6.124020576477051
GWFPZNWTHIITBJ-UHFFFAOYSA-N,GWFPZNWTHIITBJ,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccccc2)C1,geom_drugs,True,batch5,-4.875512599945068,0.2231267690658569,4.161261558532715,4.951228618621826,1.880691647529602,0.9894480109214784,0.8632792830467224,0.8073705434799194,0.4761904776096344,0.0,2.2804250717163086,0.0,0.000960108009167,7.685712814331055,0.3301595747470855,0.146891713142395,0.4294163286685943,0.0,0.0,2.0,14.0,1.0,0.0,0.0,0.1426361352205276,-4.875512599945068
GWGWQWNGSNAQQZ-UHFFFAOYSA-O,GWGWQWNGSNAQQZ,Cc1ccccc1OCC(=O)OC1CC[NH+](C)CC1,geom_drugs,True,batch5,-5.24434232711792,0.2637813687324524,2.7112176418304443,3.952218532562256,2.0755629539489746,0.929146945476532,1.0,1.0,0.7368420958518982,1.0,1.9235466718673704,0.0,0.0128298681229352,5.310878753662109,0.1842052787542343,0.0781691819429397,0.9692294597625732,0.0,0.0,7.0,20.0,3.0,1.0,0.0,0.2813812792301178,-5.24434232711792
GWIGKMUIRGDAEF-SAPNQHFASA-N,GWIGKMUIRGDAEF,COC(/C(=N/O)c1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch5,-5.833669185638428,0.2899825572967529,2.0392143726348877,3.209596633911133,2.833468198776245,0.8832401633262634,1.0,1.0,0.7894737124443054,1.0,1.9704471826553345,0.0,0.0363299138844013,5.11250114440918,0.2300786674022674,0.1813091784715652,0.5289907455444336,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.2896837890148163,-5.833669185638428
GWVKVVKUKYVACS-UHFFFAOYSA-N,GWVKVVKUKYVACS,CCC(C)(C#CCN1CCCCC1)OC(C)=O,geom_drugs,True,batch5,-5.527733325958252,0.2983062863349914,1.6115647554397583,3.0577645301818848,3.038609504699707,0.8907813429832458,1.0,1.0,0.7647058963775635,0.0,2.199871301651001,0.0,0.0394598431885242,2.8192148208618164,0.0,0.0818329527974128,0.940643310546875,0.0,0.0,9.0,24.0,3.0,1.0,0.0,0.1691283285617828,-5.527733325958252
GWXGHOHYHYJJFY-DHZHZOJOSA-N,GWXGHOHYHYJJFY,C=CCNC(=O)/C(C#N)=C/c1ccccc1Cl,geom_drugs,True,batch5,-4.980061054229736,0.3384806215763092,0.7831965684890747,1.622207522392273,3.2716662883758545,0.7915698885917664,1.0,1.0,0.8823529481887817,0.0,2.335857391357422,0.0,0.0,3.3010568618774414,0.0,0.0,0.3252530395984649,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.2501209080219269,-4.980061054229736
GWXXYYHTFGPPMB-UHFFFAOYSA-N,GWXXYYHTFGPPMB,CC(C)(C)c1ccc(NC(=O)c2ccsc2)cc1,geom_drugs,True,batch5,-5.410316467285156,0.2868330776691437,0.3662720620632171,1.5952589511871338,3.2700417041778564,0.8759283423423767,1.0,1.0,0.8888888955116272,0.0,2.429676055908203,0.0,0.0,3.3213918209075928,0.4204809069633484,0.0,0.822299063205719,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1468982547521591,-5.410316467285156
GXGWKRDMLMESRO-UHFFFAOYSA-N,GXGWKRDMLMESRO,CC1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1,geom_drugs,True,batch5,-5.307380676269531,0.2639736533164978,3.5407660007476807,4.501713275909424,2.1667964458465576,1.018523335456848,1.0,1.0,0.5909090638160706,1.0,1.6270689964294434,0.0,0.0442105233669281,4.911448955535889,0.0,0.1838967651128769,0.8845564126968384,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.0962008461356163,-5.307380676269531
GXIHSGKGCQTHSJ-RIYZIHGNSA-N,GXIHSGKGCQTHSJ,Cc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1,geom_drugs,True,batch5,-5.5831074714660645,0.344012051820755,2.347879648208618,3.784578561782837,2.214339017868042,0.7715268731117249,1.0,0.9711086750030518,0.7058823704719543,1.0,1.9814774990081787,0.0,0.0,2.8737125396728516,0.7296521663665771,0.0,1.0,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.1360902339220047,-5.5831074714660645
GXNXBPRXDFRGQF-UHFFFAOYSA-N,GXNXBPRXDFRGQF,COc1ccc(C2=COc3ccccc3C(=O)N2)cc1,geom_drugs,True,batch5,-6.598060607910156,0.2997236251831054,1.6166775226593018,2.8924970626831055,2.8549883365631104,0.8502652049064636,1.0,1.0,0.800000011920929,0.0,2.2686352729797363,0.0,0.0,2.552027463912964,0.0,0.0,0.5477419495582581,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.1451531648635864,-6.598060607910156
GXXWOFMECKIOCV-UHFFFAOYSA-N,GXXWOFMECKIOCV,CN(C(=S)NC(=O)c1ccc(F)cc1)C1CCCCC1,geom_drugs,True,batch5,-5.496557235717773,0.2613823413848877,1.8458051681518557,2.933297872543335,3.178870916366577,0.9591397643089294,1.0,1.0,0.75,0.0,2.3840510845184326,0.0,0.0,4.207211494445801,0.2705815732479095,0.0,1.0,0.0,0.0,8.0,25.0,3.0,1.0,0.0,0.2060173749923706,-5.496557235717773
GXYFCMNBKBVEJE-UHFFFAOYSA-N,GXYFCMNBKBVEJE,O=S(=O)(NC1CC1)c1ccc2c3c(cccc13)CC2,geom_drugs,True,batch5,-3.5186872482299805,0.2917033731937408,4.247310161590576,3.424278259277344,1.58497953414917,0.8580932021141052,0.9847522974014282,0.6979365348815918,0.5789473652839661,0.0,2.3039162158966064,0.0,0.0,1.418960690498352,0.7943181991577148,0.0,1.0,0.0,0.0,8.0,14.0,3.0,0.0,0.0,0.4345809519290924,-3.5186872482299805
GYCVYVPGCDMYQJ-UHFFFAOYSA-N,GYCVYVPGCDMYQJ,O=S(=O)(c1ccc(Cl)cc1)N1CCCC(C(F)(F)F)C1,geom_drugs,True,batch5,-4.421370983123779,0.2786903977394104,0.4305981397628784,1.8464399576187136,3.422025203704834,0.8978064656257629,1.0,1.0,0.8500000238418579,0.0,2.457712173461914,0.0,0.0018288682913407,5.185292720794678,0.2372242361307144,0.0097981272265315,0.7426599860191345,0.0,0.0,6.0,26.0,3.0,0.0,0.0,0.15244060754776,-4.421370983123779
GYPYGHLVRFWZAF-UHFFFAOYSA-O,GYPYGHLVRFWZAF,CC(C[NH+]1CCCCC1)OC(=O)c1ccccc1Cl,geom_drugs,True,batch5,-6.584285259246826,0.2768460810184479,1.6626778841018677,3.3151962757110596,2.385591506958008,0.946035861968994,1.0,1.0,0.7368420958518982,0.0,2.269233226776123,0.0,0.0285980235785245,4.049323081970215,0.0,0.0684992149472236,0.0992110595107078,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1456275582313537,-6.584285259246826
GYVNXQFOPMKZKX-UHFFFAOYSA-N,GYVNXQFOPMKZKX,COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1,geom_drugs,True,batch5,-4.558626651763916,0.2089899033308029,4.895841598510742,5.786392688751221,2.741112232208252,1.1014193296432495,0.8153408765792847,0.6719930768013,0.375,0.0,2.294482469558716,0.0,0.0097900908440351,4.852061748504639,0.215107724070549,0.0387389175593853,0.5845637917518616,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1622497290372848,-4.558626651763916
GZIBEOWLEWTUAY-UHFFFAOYSA-N,GZIBEOWLEWTUAY,O=C1CC(c2cccnc2)=NN1c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-5.488498210906982,0.2798835635185241,2.576338291168213,3.54443621635437,1.7759498357772827,0.8693619966506958,1.0,1.0,0.75,1.0,1.9611657857894895,0.0,0.0,4.182681083679199,0.0344378761947155,0.0,0.2924132943153381,1.0,0.2837570905685425,4.0,16.0,3.0,1.0,0.0,0.2367522120475769,-5.488498210906982
GZJACJBTTNRDSM-YVLHZVERSA-N,GZJACJBTTNRDSM,C/C(=N/O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch5,-3.5874252319335938,0.1898960322141647,5.195260047912598,5.236454486846924,0.7447634339332581,0.984114706516266,0.6418738961219788,0.4985260963439941,0.3684210479259491,0.0,2.2067110538482666,0.0,0.0486500859260559,3.904850959777832,0.0,0.1101677790284156,0.1919791549444198,0.0,0.0,0.0,10.0,2.0,1.0,0.0,0.1188862323760986,-3.5874252319335938
GZOSMCIZMLWJML-VJLLXTKPSA-N,GZOSMCIZMLWJML,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12,geom_drugs,True,batch5,-5.770488739013672,0.2500132620334625,3.3191142082214355,3.965708732604981,1.82394278049469,1.2580071687698364,1.0,1.0,0.6538461446762085,0.0,2.343620777130127,0.0,0.0,3.9529130458831783,0.4100242257118225,0.0,0.4266681671142578,0.0,0.0,11.0,35.0,1.0,1.0,0.0,0.1080355793237686,-5.770488739013672
GZRWRPOKQUDAGZ-UHFFFAOYSA-N,GZRWRPOKQUDAGZ,O=S(=O)(NC1CC2CCC1C2)c1ccc(Br)s1,geom_drugs,True,batch5,-5.06209135055542,0.2886996567249298,3.3596222400665283,3.0009877681732178,2.349104404449463,0.8521290421485901,1.0,0.8276538848876953,0.5882353186607361,1.0,1.833540439605713,0.0,0.0,3.830450773239136,0.6509867310523987,0.0,0.8622927069664001,1.0,0.2459743916988372,8.0,19.0,2.0,0.0,0.0,0.1378030776977539,-5.06209135055542
GZXUNNPUHJWXFL-UHFFFAOYSA-O,GZXUNNPUHJWXFL,COc1ccc([NH2+]c2nc(C)cc(C)n2)cc1Cl,geom_drugs,True,batch5,-5.629444599151611,0.2928445041179657,2.6992647647857666,3.985722064971924,2.213153839111328,0.8447312116622925,1.0,0.8333140015602112,0.7222222089767456,1.0,2.077575922012329,0.0,0.0,4.737519264221191,0.3362513184547424,0.0,0.6320474147796631,0.0,0.0,4.0,15.0,4.0,2.0,0.0,0.1346768587827682,-5.629444599151611
HABGVALJRPPCLM-UHFFFAOYSA-N,HABGVALJRPPCLM,C=C(C)C1CC=C(CN2CC(C)OC(C)C2)CC1,geom_drugs,True,batch5,-5.7467780113220215,0.3239308595657348,2.2615647315979004,3.367753505706787,2.0934884548187256,0.9634982347488404,1.0,1.0,0.7222222089767456,0.0,2.245215892791748,0.0,0.1407064944505691,3.140191078186035,0.5793401002883911,0.1408323794603347,1.0,0.0,0.0,12.0,30.0,1.0,2.0,0.0,0.1392182856798172,-5.7467780113220215
HAGQTFSRRSIESJ-UHFFFAOYSA-N,HAGQTFSRRSIESJ,CCNC(=S)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch5,-6.3114914894104,0.3042228519916534,1.5444830656051636,2.4885854721069336,3.2016327381134033,0.8260931968688965,1.0,0.949233889579773,0.8235294222831726,1.0,1.9298689365386963,0.0,0.0,0.796040415763855,0.9126505851745604,0.0,1.0,0.0,0.0,3.0,20.0,4.0,2.0,0.0,0.2028855979442596,-6.3114914894104
HAPHCEKDYPUAIT-UHFFFAOYSA-N,HAPHCEKDYPUAIT,Cn1c(CNC(=O)C(C)(C)C)nc2ccccc21,geom_drugs,True,batch5,-6.293989658355713,0.273161768913269,3.09637188911438,4.5045881271362305,2.5300796031951904,0.8626810312271118,1.0,0.8973469734191895,0.6666666865348816,2.0,2.034897804260254,0.0,0.0,6.534275054931641,0.1265915334224701,0.0,0.3284631371498108,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.1417764574289322,-6.293989658355713
HAPQZJBJBJVMIZ-UHFFFAOYSA-N,HAPQZJBJBJVMIZ,CC1CN(C)C(C)c2c1oc1ccc([N+](=O)[O-])cc21,geom_drugs,True,batch5,-5.694034099578857,0.2884319722652435,3.4185636043548584,2.4800281524658203,1.4362068176269531,0.84513258934021,0.9230896234512328,0.6938678622245789,0.6315789222717285,0.0,2.3966658115386963,0.0,0.0112121794372797,6.321707725524902,0.748008668422699,0.1281581670045852,0.3754957616329193,0.0,0.0,3.0,11.0,4.0,2.0,0.0,0.185140773653984,-5.694034099578857
HAQJGWJLNVFFPT-UHFFFAOYSA-N,HAQJGWJLNVFFPT,O=C1NN(c2ccccc2)C(=O)C2C3C=CC(C4CC34)C12,geom_drugs,True,batch5,-6.427703380584717,0.2660218775272369,3.3901498317718506,4.211452960968018,1.8498244285583496,0.9029390811920166,1.0,1.0,0.6666666865348816,1.0,1.8498713970184328,0.0,0.0,4.049211502075195,0.2555374801158905,0.0,1.0,0.0,0.0,5.0,19.0,3.0,0.0,0.0,0.2553506791591644,-6.427703380584717
HASSABRWXYDSEZ-UHFFFAOYSA-N,HASSABRWXYDSEZ,Cc1ccc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1,geom_drugs,True,batch5,-5.08765172958374,0.2723049223423004,2.341780662536621,3.4869751930236816,2.4606730937957764,0.9157562851905824,1.0,1.0,0.6190476417541504,0.0,2.448317050933838,0.0,0.0010829181410372,6.2936177253723145,0.358697772026062,0.0118493987247347,0.8111069798469543,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1515365093946457,-5.08765172958374
HAVWRJODFKXHEU-CNHKJKLMSA-N,HAVWRJODFKXHEU,FC(F)(F)c1ccc(N/N=C/c2cccnc2)nc1,geom_drugs,True,batch5,-5.102603435516357,0.3588678240776062,1.5797382593154907,2.4513063430786133,3.369654417037964,0.7723584175109863,1.0,0.7980621457099915,0.6842105388641357,0.0,2.2225449085235596,0.0,0.0122547289356589,2.858248710632324,0.7016342878341675,0.0126178236678242,0.3302540183067322,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1603778153657913,-5.102603435516357
HAZVYZQYPNFTGM-UHFFFAOYSA-N,HAZVYZQYPNFTGM,O=S(=O)(Nc1ccncc1)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-4.031540870666504,0.2942482531070709,3.6994340419769287,4.962579727172852,2.1540679931640625,0.8178924918174744,0.9384523034095764,0.6460495591163635,0.6111111044883728,1.0,2.015894889831543,0.0,0.0,4.880957126617432,0.2180645316839218,0.0,0.5055833458900452,0.0,0.0,1.0,12.0,3.0,0.0,0.0,0.1512942612171173,-4.031540870666504
HBGCOGSUOOXWHS-UHFFFAOYSA-N,HBGCOGSUOOXWHS,CCc1ccc(NC(=S)NCc2ccccc2)cc1,geom_drugs,True,batch5,-5.553778171539307,0.2490586638450622,3.1860806941986084,4.558015823364258,2.6796679496765137,0.925247311592102,1.0,0.8973469734191895,0.5789473652839661,2.0,2.069852352142334,0.0,0.0,4.885125160217285,0.0,0.0,0.3694718480110168,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1687667965888977,-5.553778171539307
HBGKGHZTNYTFMD-DTQAZKPQSA-N,HBGKGHZTNYTFMD,CC(C)NC(=S)N/N=C1\CCCc2ccccc21,geom_drugs,True,batch5,-5.49180269241333,0.2700095176696777,3.5074586868286133,2.50170373916626,0.6572152376174927,0.8921577334403992,1.0,0.9970521926879884,0.6666666865348816,1.0,1.9657011032104492,0.0,0.0,4.584535121917725,0.5286513566970825,0.0,0.1787369549274444,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.211314707994461,-5.49180269241333
HBIMGMZGWDSELX-UHFFFAOYSA-N,HBIMGMZGWDSELX,OCCCCC#Cc1c(-c2ccsc2)sc2ccccc12,geom_drugs,True,batch5,-5.096956253051758,0.2453204244375229,3.594663619995117,3.85233736038208,1.1618233919143677,1.0039856433868408,1.0,0.9151530861854552,0.5714285969734192,1.0,1.853691339492798,0.0,0.0,4.032895565032959,0.8602050542831421,0.0,1.0,1.0,0.9808467030525208,7.0,14.0,0.0,1.0,0.0,0.1851090639829635,-5.096956253051758
HBIPTBWKXDEDEJ-UHFFFAOYSA-N,HBIPTBWKXDEDEJ,O=C(O)c1ccccc1Nc1ccnc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.339014053344727,0.2918187379837036,4.281782627105713,4.572470188140869,0.9267773628234864,0.8004014492034912,0.8213481903076172,0.6724134087562561,0.550000011920929,0.0,2.3656163215637207,0.0,0.0101164449006319,2.4587345123291016,0.938669502735138,0.0116061009466648,0.6640051603317261,0.0,0.0,3.0,12.0,2.0,2.0,0.0185000002384185,0.1724180579185485,-5.339014053344727
HBPJBJXTCJMPOQ-UHFFFAOYSA-O,HBPJBJXTCJMPOQ,Cc1cc(OCC[NH+]2CCCCC2)nc2ccccc12,geom_drugs,True,batch5,-5.8899359703063965,0.2668006420135498,1.187930464744568,2.458773136138916,3.0405972003936768,0.9612042903900146,1.0,1.0,0.800000011920929,0.0,2.220304012298584,0.0,0.0128628695383667,5.837164878845215,0.2081441730260849,0.1463720798492431,0.5195311307907104,0.0,0.0,11.0,27.0,3.0,1.0,0.0,0.1605733186006546,-5.8899359703063965
HBXSBIPKHXJHIL-UHFFFAOYSA-N,HBXSBIPKHXJHIL,Cc1cccc(NC(=S)N2N=CCC2c2ccccc2)c1,geom_drugs,True,batch5,-4.854858875274658,0.2443790435791015,3.8242228031158447,5.081928253173828,2.1802279949188232,0.9745950102806092,0.98212867975235,0.7716982960700989,0.523809552192688,1.0,2.008967399597168,0.0,0.0,4.295483589172363,0.4419081211090088,0.0,0.4607995450496673,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.2931079268455505,-4.854858875274658
HCBZDKLRXHEABD-UHFFFAOYSA-N,HCBZDKLRXHEABD,Cc1[nH][nH]c(=O)c1N=Nc1ccccc1C#N,geom_drugs,True,batch5,-4.653616428375244,0.3942969143390655,2.5697317123413086,1.9557952880859375,2.0827300548553467,0.712688148021698,0.973884344100952,0.6201061010360718,0.7058823704719543,0.0,2.461043119430542,0.0,0.0,3.1358141899108887,0.0,0.0,0.1674805134534835,0.0,0.0,3.0,11.0,5.0,1.0,0.5161111354827881,0.1454508155584335,-4.653616428375244
HCDNHZJUSNQPBT-XNTDXEJSSA-N,HCDNHZJUSNQPBT,Oc1ccc(/C=N/NC2=NCCCCC2)cc1,geom_drugs,True,batch5,-5.916755676269531,0.3857858180999756,2.1640031337738037,2.936997652053833,1.8099286556243896,0.8013476729393005,1.0,0.7198113203048706,0.7058823704719543,1.0,1.848035216331482,0.0,0.1434349715709686,3.7341513633728023,0.4755884110927582,0.1540398299694061,0.7817327380180359,1.0,0.9261842370033264,8.0,12.0,4.0,1.0,0.0,0.1195069774985313,-5.916755676269531
HCJPBWTVSVJBAQ-UHFFFAOYSA-N,HCJPBWTVSVJBAQ,Cn1nccc1NC(=O)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch5,-4.973978042602539,0.3342832028865814,0.5748912692070007,1.31895649433136,3.063459873199463,0.8114408850669861,1.0,0.9686915278434752,0.8333333134651184,0.0,2.4195003509521484,0.0,0.0227268673479557,1.5991191864013672,0.4373525977134704,0.0431314632296562,1.0,0.0,0.0,3.0,16.0,4.0,1.0,0.0,0.2853713631629944,-4.973978042602539
HCKUBOUDEFJALS-CAOOACKPSA-N,HCKUBOUDEFJALS,CC1CCCC(C)N1/N=C/c1cc(Br)cc(Br)c1O,geom_drugs,True,batch5,-4.6515583992004395,0.257896214723587,2.084796905517578,3.353243350982666,2.5398216247558594,0.981361985206604,1.0,1.0,0.7894737124443054,0.0,2.186652183532715,0.0,0.0,4.29542875289917,0.501796305179596,0.0,0.5369182229042053,0.0,0.0,9.0,28.0,3.0,1.0,0.0,0.1432558000087738,-4.6515583992004395
HCMGWLQOFTYEJP-UHFFFAOYSA-N,HCMGWLQOFTYEJP,Cc1noc(C(=O)Nc2cccc(O)c2)c1Cl,geom_drugs,True,batch5,-6.138347148895264,0.3742467164993286,0.6630820035934448,1.2243266105651855,3.095054864883423,0.7339354753494263,1.0,1.0,0.9411764740943908,1.0,1.8661401271820068,0.0,0.0,1.3179134130477903,0.6543118953704834,0.0,1.0,0.0,0.0,4.0,17.0,4.0,3.0,0.2047999948263168,0.1543352603912353,-6.138347148895264
HCSZKWSWCNRAPP-UHFFFAOYSA-N,HCSZKWSWCNRAPP,COc1ccc(Cl)cc1CSc1n[nH]c(C)n1,geom_drugs,True,batch5,-6.066488265991211,0.3176497220993042,0.4029464423656463,1.9592950344085691,3.3867833614349365,0.8063369393348694,1.0,1.0,0.9411764740943908,1.0,1.9470343589782717,0.0,0.0,3.525960922241211,0.5755367279052734,0.0,0.3280921876430511,0.0,0.0,3.0,20.0,4.0,1.0,0.0,0.1151477992534637,-6.066488265991211
HDDNYFLPWFSBLN-ZSHCYNCHSA-N,HDDNYFLPWFSBLN,Cc1cc(C)cc(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3C)c1,geom_drugs,True,batch5,-5.859014511108398,0.2708401978015899,1.237426996231079,2.7172021865844727,2.870244264602661,0.9688888788223268,1.0,1.0,0.8500000238418579,0.0,2.20527982711792,0.0,0.0247082524001598,1.87296724319458,0.2369235008955001,0.0767488479614257,0.8896579146385193,0.0,0.0,13.0,30.0,3.0,2.0,0.0,0.1594689786434173,-5.859014511108398
HDGNEWOZIATKFS-UHFFFAOYSA-N,HDGNEWOZIATKFS,CCOc1cccc(C(=O)Nc2cccnc2)c1,geom_drugs,True,batch5,-5.156204700469971,0.327649712562561,3.0070860385894775,3.2810986042022705,1.2741326093673706,0.8063369393348694,1.0,0.8973469734191895,0.6666666865348816,0.0,2.13810396194458,0.0,0.0,4.310965061187744,0.3065682649612427,0.0,0.7917777299880981,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.264346569776535,-5.156204700469971
HDNVDXJTQZMBCR-UHFFFAOYSA-N,HDNVDXJTQZMBCR,Cc1nnsc1C(=O)NCc1c(F)cccc1Cl,geom_drugs,True,batch5,-6.251512050628662,0.3308444619178772,1.7709184885025024,3.2022526264190674,2.725097417831421,0.8018924593925476,1.0,0.9318031668663024,0.7222222089767456,0.0,2.404104709625244,0.0,0.0,3.664482831954956,0.3715754747390747,0.0,0.4317134022712707,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.3377129733562469,-6.251512050628662
HDVBJGQOFYHRNZ-UHFFFAOYSA-N,HDVBJGQOFYHRNZ,O=C(NC(c1ccccc1)C(Cl)Cl)c1ccccc1,geom_drugs,True,batch5,-5.352057933807373,0.2755133211612701,2.8413538932800293,4.120231628417969,2.3648509979248047,0.904401421546936,1.0,1.0,0.6842105388641357,0.0,2.324800491333008,0.0,0.0,3.0853257179260254,0.0,0.0,0.0345851108431816,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1193236336112022,-5.352057933807373
HDVRDJIOZFQCAY-UHFFFAOYSA-N,HDVRDJIOZFQCAY,Cn1cc(C(=O)Nc2ccc(Cl)cc2)c(C(F)(F)F)n1,geom_drugs,True,batch5,-4.923526287078857,0.290744423866272,4.065343856811523,4.559455871582031,1.228364109992981,0.833519697189331,0.9247748851776124,0.7814270853996277,0.550000011920929,0.0,2.2437260150909424,0.0,4.245916352374479e-05,7.677563190460205,0.1495770812034607,0.0127569735050201,0.5199460387229919,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1200420930981636,-4.923526287078857
HDYXCFDHPFWFAN-UHFFFAOYSA-N,HDYXCFDHPFWFAN,O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1Br,geom_drugs,True,batch5,-4.808342933654785,0.2511648535728454,4.154611587524414,4.520077228546143,1.3391766548156738,1.0812042951583862,1.0,0.9224947094917296,0.5,0.0,2.3258233070373535,0.0,0.0,3.9571685791015625,0.0,0.0,0.194921463727951,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1177412793040275,-4.808342933654785
HEGMMVPLWOODBB-UHFFFAOYSA-N,HEGMMVPLWOODBB,CCCN1CNC(=S)N(c2ccccc2OC)C1,geom_drugs,True,batch5,-4.889222621917725,0.2822469472885132,3.92680025100708,2.987091541290283,0.7345667481422424,0.8865662813186646,1.0,0.8754721879959106,0.6111111044883728,0.0,2.1271495819091797,0.0,0.0,3.4740421772003174,0.5532425045967102,0.0,0.7559474110603333,0.0,0.0,9.0,19.0,3.0,3.0,0.0,0.1418300718069076,-4.889222621917725
HEMYHYKXMVUSKP-UHFFFAOYSA-N,HEMYHYKXMVUSKP,CCn1ncc2c1C(=O)NC1c3ccccc3C(=O)N21,geom_drugs,True,batch5,-6.917242527008057,0.3085951507091522,2.683957576751709,3.7673087120056152,2.1723382472991943,0.8194408416748047,1.0,0.9192217588424684,0.800000011920929,1.0,1.9393858909606936,0.0,0.0,2.148437738418579,0.2886722683906555,0.0,0.6884051561355591,0.0,0.0,7.0,16.0,6.0,1.0,0.1204999983310699,0.1717861592769622,-6.917242527008057
HENQARNQCCRZMI-UHFFFAOYSA-N,HENQARNQCCRZMI,O=C(Nc1ccncc1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch5,-5.904731273651123,0.3234840333461761,3.6563661098480225,4.4949116706848145,2.8096253871917725,0.7982795834541321,1.0,0.8454599976539612,0.6315789222717285,1.0,2.095968246459961,0.0,0.0,5.118683338165283,0.2473027408123016,0.0,0.7466780543327332,0.0,0.0,3.0,16.0,3.0,3.0,0.0044999998062849,0.1461103111505508,-5.904731273651123
HEOGTOTYLNJLDD-UHFFFAOYSA-N,HEOGTOTYLNJLDD,CCOC(=O)NN=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch5,-3.84266996383667,0.2274030894041061,4.469099521636963,5.040031909942627,1.6573026180267334,0.8673835396766663,0.7114599943161011,0.4507078230381012,0.4000000059604645,0.0,2.3462507724761963,0.0,0.0193380732089281,2.394890069961548,0.0,0.0454800389707088,0.6103167533874512,0.0,0.0,2.0,10.0,4.0,1.0,0.0,0.1148254349827766,-3.84266996383667
HEXBCLIICFLVHG-UHFFFAOYSA-O,HEXBCLIICFLVHG,C[NH+]1CCN(C(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)CC1,geom_drugs,True,batch5,-5.892879962921143,0.3043624758720398,2.1815459728240967,3.7303481101989746,2.5374600887298584,1.212645173072815,1.0,1.0,0.7599999904632568,0.0,2.2027885913848877,0.0,0.1206994876265525,2.5677664279937744,0.8861545324325562,0.1333841979503631,0.8248671889305115,1.0,0.4920834302902221,12.0,36.0,3.0,2.0,0.0,0.1953339725732803,-5.892879962921143
HEXIQJYQZGDABA-UHFFFAOYSA-N,HEXIQJYQZGDABA,O=C1OCc2cc(NC(=O)C3CCCO3)ccc21,geom_drugs,True,batch5,-5.4205522537231445,0.3597000241279602,2.155811309814453,1.674487829208374,2.177049398422241,0.7705806493759155,1.0,1.0,0.7777777910232544,0.0,2.4164867401123047,0.0,0.0109711596742272,5.642099857330322,0.57523113489151,0.0487269684672355,0.2522158026695251,0.0,0.0,2.0,20.0,3.0,2.0,0.0463000014424324,0.1680165827274322,-5.4205522537231445
HFAIUKJOZOOZPS-UHFFFAOYSA-N,HFAIUKJOZOOZPS,Cc1cc(C(=O)NC2CCC(C)CC2)c(C)o1,geom_drugs,True,batch5,-5.485294342041016,0.3010832965373993,2.488316774368286,3.702723979949951,2.6473848819732666,0.8478279709815979,1.0,1.0,0.6470588445663452,0.0,2.2068428993225098,0.0,0.0,3.991609096527099,0.0,0.0,0.6682220697402954,0.0,0.0,6.0,23.0,2.0,0.0,0.0,0.119228258728981,-5.485294342041016
HFPPAMJHFMDHBC-UHFFFAOYSA-O,HFPPAMJHFMDHBC,CC(C[NH+]1CCCCC1)OC(=O)c1cccc(F)c1,geom_drugs,True,batch5,-5.769637107849121,0.2898826003074646,1.0189937353134155,2.646843910217285,3.13529634475708,0.9086738228797911,1.0,1.0,0.8421052694320679,0.0,2.301028251647949,0.0,0.0351376235485076,3.466015338897705,0.0,0.0715295523405075,0.1149104163050651,0.0,0.0,4.0,24.0,3.0,2.0,0.0,0.1570444107055664,-5.769637107849121
HGNOOVXEOWIOIE-UHFFFAOYSA-N,HGNOOVXEOWIOIE,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1cccs1,geom_drugs,True,batch5,-5.634593963623047,0.2897777557373047,2.915013551712036,4.151797294616699,2.9942562580108643,0.8695914149284363,1.0,0.8714034557342529,0.6499999761581421,0.0,2.3711791038513184,0.0,8.069429895840585e-06,8.335323333740234,0.0,0.011779517866671,0.6107504963874817,0.0,0.0,3.0,17.0,3.0,0.0,0.0,0.1223207414150238,-5.634593963623047
HGNSKKLXBSWEKX-UHFFFAOYSA-N,HGNSKKLXBSWEKX,Cc1cc(C(=O)Nc2cc(Br)ccc2O)on1,geom_drugs,True,batch5,-5.472217082977295,0.3621467053890228,2.2099146842956543,3.624119281768799,2.196065664291382,0.748960554599762,1.0,0.7935730814933777,0.8235294222831726,1.0,1.9453624486923216,0.0,0.0,3.3587045669555664,0.3868907690048218,0.0,0.4201075732707977,0.0,0.0,0.0,14.0,5.0,2.0,0.2560000121593475,0.1849543452262878,-5.472217082977295
HGTPAVLIAVIEHJ-UHFFFAOYSA-N,HGTPAVLIAVIEHJ,Cc1cc2ccccc2n1CCNC(=O)C(C)(C)C,geom_drugs,True,batch5,-6.092008590698242,0.255955159664154,2.8999547958374023,2.600461959838867,2.5917394161224365,0.9373189806938172,1.0,1.0,0.6842105388641357,1.0,1.961054444313049,0.0,0.0,5.200746536254883,0.4948745965957641,0.0,0.3478052914142608,0.0,0.0,8.0,21.0,2.0,2.0,0.0,0.185094729065895,-6.092008590698242
HGYFOSCYHIIABG-UHFFFAOYSA-N,HGYFOSCYHIIABG,Cc1ccccc1C(=O)Nc1ccc(Br)c(C)n1,geom_drugs,True,batch5,-5.278796672821045,0.3032906949520111,1.413886785507202,2.7074944972991943,2.89888858795166,0.8439570069313049,1.0,1.0,0.8888888955116272,0.0,2.434285879135132,0.0,0.0,1.6269906759262085,0.4032870531082153,0.0,1.0,0.0,0.0,4.0,21.0,3.0,0.0,0.0,0.1755799055099487,-5.278796672821045
HHDWJOMSNUIHJG-UHFFFAOYSA-N,HHDWJOMSNUIHJG,OCCN(Cc1ccccc1)CC1CC=CCC1,geom_drugs,True,batch5,-6.0300703048706055,0.3023461997509002,3.2899577617645264,3.949747323989868,1.6731698513031006,0.9151827692985536,1.0,1.0,0.6666666865348816,1.0,1.6807806491851809,0.0,0.0896721258759498,3.510535955429077,0.4793669283390045,0.0918602272868156,1.0,1.0,0.2403203845024109,9.0,25.0,2.0,2.0,0.0,0.1480487138032913,-6.0300703048706055
HHGYCUYWLBTDLC-UHFFFAOYSA-N,HHGYCUYWLBTDLC,CCCCC(=O)Nc1ccc2c3c(cccc13)CC2,geom_drugs,True,batch5,-4.644310474395752,0.2814649045467376,3.7609610557556152,4.310001850128174,1.7341554164886477,0.8884874582290649,1.0,0.9232904314994812,0.5789473652839661,0.0,2.3046276569366455,0.0,0.0,2.4121758937835693,0.0099399629980325,0.0,0.5542386174201965,0.0,0.0,9.0,19.0,2.0,1.0,0.0,0.1721812188625335,-4.644310474395752
HHHKLXMFVXBOOO-UHFFFAOYSA-N,HHHKLXMFVXBOOO,Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1,geom_drugs,True,batch5,-5.685702323913574,0.3114455938339233,3.1184988021850586,3.411405563354492,1.2666648626327517,0.8152257800102234,1.0,0.7976417541503906,0.6666666865348816,1.0,1.874962329864502,0.0,0.0,4.641493320465088,0.399699330329895,0.0,0.2099391371011734,0.0,0.0,7.0,16.0,3.0,0.0,0.0,0.1568200141191482,-5.685702323913574
HHMKRHGOVZAOMJ-UHFFFAOYSA-N,HHMKRHGOVZAOMJ,CC(C)CN1C(=O)NC2(CCCc3ccccc32)C1=O,geom_drugs,True,batch5,-6.7130208015441895,0.2856775820255279,2.3169941902160645,1.6851407289505005,2.440359354019165,0.9299498200416564,1.0,1.0,0.75,0.0,2.1000659465789795,0.0,0.0397337339818477,2.678900241851806,0.0,0.0425247736275196,0.5489251017570496,1.0,0.3431333899497986,9.0,24.0,4.0,1.0,0.0,0.2402084320783615,-6.7130208015441895
HHURJPVKVMEYIF-UHFFFAOYSA-N,HHURJPVKVMEYIF,CSc1cccc(NC(=S)Nc2cc(C)ccc2C)c1,geom_drugs,True,batch5,-5.5928168296813965,0.2565703094005584,1.8294901847839355,3.297567367553711,2.809803009033203,0.9920573234558104,1.0,1.0,0.75,0.0,2.31782865524292,0.0,0.0,3.28035569190979,0.0,0.0,0.8241609930992126,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.1768924444913864,-5.5928168296813965
HHWWUFXETNRHKI-UHFFFAOYSA-N,HHWWUFXETNRHKI,Cn1ccnc1SCC(=O)c1ccc(O)cc1,geom_drugs,True,batch5,-5.561246871948242,0.3495574593544006,1.9187134504318235,3.308692455291748,2.619042158126831,0.7771756052970886,1.0,0.9711086750030518,0.8235294222831726,0.0,2.1643853187561035,0.0,0.0,7.888940811157227,0.2295538336038589,0.0,0.2372207641601562,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.0888343155384063,-5.561246871948242
HIAPSGXVDOYTJH-UHFFFAOYSA-N,HIAPSGXVDOYTJH,COc1ccc2c(c1)N(C)C(=O)CC(c1ccccc1)=N2,geom_drugs,True,batch5,-5.463733673095703,0.2592251300811767,4.229279518127441,4.613947868347168,1.687340259552002,0.924645185470581,1.0,0.8454599976539612,0.5714285969734192,1.0,2.0131402015686035,0.0,0.0,5.462091445922852,0.4108354151248932,0.0,0.6971026659011841,0.0,0.0,5.0,16.0,3.0,3.0,0.0,0.1925285160541534,-5.463733673095703
HIBLHRZHTNTKLJ-UHFFFAOYSA-N,HIBLHRZHTNTKLJ,O=C(Nc1ccc2c(c1)OCCO2)c1c(F)cccc1F,geom_drugs,True,batch5,-5.574850082397461,0.292663425207138,3.3895630836486816,4.258283615112305,2.8291664123535156,0.8450465798377991,1.0,0.8454599976539612,0.6190476417541504,1.0,1.8614006042480469,0.0,0.0,5.3679704666137695,0.2356493175029754,0.0,0.669999897480011,0.0,0.0,2.0,16.0,4.0,3.0,0.0,0.124833807349205,-5.574850082397461
HICWLIRXXOHZKD-LICLKQGHSA-N,HICWLIRXXOHZKD,C/C(=N\NC(=O)c1ccccc1F)c1ccccn1,geom_drugs,True,batch5,-4.678485870361328,0.3242358267307281,2.2807228565216064,3.362788438796997,2.9347352981567383,0.8111827969551086,1.0,0.7976417541503906,0.6315789222717285,0.0,2.336061716079712,0.0,0.0,4.888516902923584,0.1370316296815872,0.0,0.6988519430160522,0.0,0.0,6.0,16.0,4.0,0.0,0.0,0.1496466845273971,-4.678485870361328
HIKMEGALMGLENL-UHFFFAOYSA-N,HIKMEGALMGLENL,O=C(Cc1ccc(Cl)cc1)Nc1ccc(Br)cc1,geom_drugs,True,batch5,-5.719748497009277,0.2966168522834778,1.8629403114318848,3.118643045425415,2.410388469696045,0.8560000061988831,1.0,1.0,0.7777777910232544,0.0,2.1162662506103516,0.0,0.0,3.408931016921997,0.3848653733730316,0.0,0.8345693945884705,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.157449722290039,-5.719748497009277
HIKRNWIULZDWNL-UHFFFAOYSA-N,HIKRNWIULZDWNL,CNC(=O)NC(=S)NC(=O)c1cccc(Cl)c1,geom_drugs,True,batch5,-5.288769245147705,0.3345384895801544,0.7378164529800415,2.2714710235595703,3.404873847961426,0.7836272120475769,1.0,0.7416861057281494,0.8823529481887817,1.0,1.9235180616378784,0.0,0.0,4.457373142242432,0.3719833195209503,0.0,0.7234368324279785,0.0,0.0,1.0,12.0,5.0,3.0,0.1704999953508377,0.1617365181446075,-5.288769245147705
HIRJGKQQMRYEBB-KPKJPENVSA-N,HIRJGKQQMRYEBB,CCCC/C=C1\CCc2c([nH]c3ccccc23)C1=O,geom_drugs,True,batch5,-6.803210735321045,0.2794657051563263,1.085262417793274,2.537780284881592,2.927621364593506,0.8935627341270447,1.0,1.0,0.8421052694320679,0.0,2.121767520904541,0.0,0.0,1.7112897634506226,0.4504193663597107,0.0,0.8450920581817627,0.0,0.0,8.0,28.0,2.0,1.0,0.0,0.15314382314682,-6.803210735321045
HISULPMDKAGBEQ-UHFFFAOYSA-N,HISULPMDKAGBEQ,CCCC(C)NC(=S)Nc1cc(C)cc(C)c1,geom_drugs,True,batch5,-4.584951877593994,0.2742701470851898,2.2551286220550537,3.450910806655884,2.23483943939209,0.9080716967582704,1.0,1.0,0.7647058963775635,0.0,2.3948400020599365,0.0,0.0,2.5968375205993652,0.0,0.0,0.5538950562477112,0.0,0.0,9.0,23.0,2.0,2.0,0.0,0.2332018911838531,-4.584951877593994
HJLIKOHENABMCT-UHFFFAOYSA-N,HJLIKOHENABMCT,Fc1ccccc1CNC(=S)NC1CCCCC1,geom_drugs,True,batch5,-6.620935440063477,0.2819769084453583,1.482804775238037,2.9440131187438965,2.971473455429077,0.8872258067131042,1.0,1.0,0.8333333134651184,0.0,2.185659646987915,0.0,0.0,3.5070934295654297,0.0,0.0,0.7101085186004639,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1824357509613037,-6.620935440063477
HJMWTVLICVUWSX-UHFFFAOYSA-N,HJMWTVLICVUWSX,CSc1ccccc1C(=O)NCc1cccnc1,geom_drugs,True,batch5,-6.491355895996094,0.3045926988124847,0.4234739542007446,2.074622392654419,3.158582925796509,0.8417204022407532,1.0,1.0,1.0,0.0,2.2459347248077393,0.0,0.0,2.2282402515411377,0.0,0.0,0.7676942348480225,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.2356940060853958,-6.491355895996094
HJQHWTLVAGUOLE-UHFFFAOYSA-N,HJQHWTLVAGUOLE,COc1ccc(NC(=O)CN2CCCC2)cc1,geom_drugs,True,batch5,-6.031286239624023,0.3767735362052917,0.1380030661821365,1.6484487056732178,3.2895538806915283,0.8089749217033386,1.0,1.0,0.9411764740943908,0.0,2.277244329452514,0.0,0.1133144199848175,3.077500581741333,0.5605711340904236,0.11374032497406,1.0,0.0,0.0,6.0,22.0,4.0,3.0,0.0,0.2302813529968261,-6.031286239624023
HJZVRMYBZZZQIF-UHFFFAOYSA-N,HJZVRMYBZZZQIF,C=CCN1C(=O)c2ccccc2NC1c1ccc(Br)s1,geom_drugs,True,batch5,-4.6272292137146,0.209624096751213,4.422093391418457,3.655301332473755,1.4983899593353271,0.934623658657074,0.8120548129081726,0.5755608081817627,0.449999988079071,1.0,1.993448495864868,0.0,0.0,4.893832683563232,0.7165673971176147,0.0,0.5792636871337891,0.0,0.0,6.0,10.0,2.0,2.0,0.0,0.1438283920288086,-4.6272292137146
HKGHNYOOQKHRKO-UHFFFAOYSA-N,HKGHNYOOQKHRKO,COc1ccccc1CNc1ccc(Br)cn1,geom_drugs,True,batch5,-5.097240447998047,0.3277927041053772,0.7565522789955139,2.320566415786743,2.992601156234741,0.8061361908912659,1.0,1.0,0.9411764740943908,0.0,2.171025514602661,0.0,0.0,2.664137840270996,0.7071157693862915,0.0,1.0,0.0,0.0,5.0,22.0,3.0,2.0,0.0,0.1707236170768737,-5.097240447998047
HKLLMIGGBZSJIG-UHFFFAOYSA-N,HKLLMIGGBZSJIG,CC(C)Oc1ccc(C2CC(=O)NC2=O)cc1,geom_drugs,True,batch5,-6.166814804077148,0.3494001626968384,1.161465048789978,2.6608481407165527,2.8178200721740723,0.7773763537406921,1.0,0.94516521692276,0.8235294222831726,0.0,2.4119560718536377,0.0,0.0,1.5553579330444336,0.6374142169952393,0.0,1.0,0.0,0.0,3.0,17.0,4.0,1.0,0.0,0.1828262507915496,-6.166814804077148
HKQWFFZFXVQHBY-UHFFFAOYSA-O,HKQWFFZFXVQHBY,CC(C)(C)C(C[NH+]1CCCC1)OC(=O)c1ccccc1,geom_drugs,True,batch5,-6.175879955291748,0.2841250002384186,1.1385128498077393,1.376022219657898,2.614212989807129,1.011784911155701,1.0,1.0,0.8500000238418579,0.0,2.237872838973999,0.0,0.065569058060646,2.4928877353668213,0.3095192909240722,0.074299618601799,0.8466564416885376,0.0,0.0,12.0,31.0,3.0,2.0,0.0,0.2845953702926636,-6.175879955291748
HKWZKWYCHHSISA-UHFFFAOYSA-N,HKWZKWYCHHSISA,CC1=C(C(=O)N(C)C)C(c2cccs2)NC(=O)N1,geom_drugs,True,batch5,-4.493092060089111,0.1980294585227966,4.6205735206604,5.058925151824951,1.3643661737442017,0.8369892239570618,0.5601418614387512,0.47258260846138,0.3333333432674408,1.0,1.8225449323654177,0.0,0.0235184580087661,4.683332443237305,0.6276566386222839,0.04076624289155,0.7439290285110474,0.0,0.0,2.0,7.0,0.0,2.0,0.0,0.133486121892929,-4.493092060089111
HLNBPVBEGPNMSK-UHFFFAOYSA-N,HLNBPVBEGPNMSK,CC(=O)CCc1c[nH]c2c(C(=O)O)cccc12,geom_drugs,True,batch5,-5.56231164932251,0.3584138751029968,3.132784366607666,3.4516546726226807,1.4560319185256958,0.7535770535469055,1.0,0.9711086750030518,0.7058823704719543,1.0,1.887943744659424,0.0,0.0,3.9212429523468018,0.530479371547699,0.0,1.0,0.0,0.0,2.0,19.0,2.0,4.0,0.0846666693687439,0.1520261913537979,-5.56231164932251
HLUCEXFAARMEJD-UHFFFAOYSA-N,HLUCEXFAARMEJD,O=C(NNC(=O)C1CCCC1)c1ccccc1F,geom_drugs,True,batch5,-5.867436408996582,0.3191057443618774,1.5372698307037354,2.5429434776306152,3.32013201713562,0.8043010830879211,1.0,0.8442438840866089,0.7777777910232544,1.0,1.9429336786270144,0.0,0.0,1.4790571928024292,0.5514000654220581,0.0,1.0,0.0,0.0,3.0,15.0,4.0,0.0,0.0,0.1711126118898391,-5.867436408996582
HLXARJOMSQVZJX-UHFFFAOYSA-N,HLXARJOMSQVZJX,COc1cccc(Oc2cc(Cl)nc(N)n2)c1,geom_drugs,True,batch5,-5.88110876083374,0.3657158315181732,2.1305606365203857,1.7759751081466677,2.343118190765381,0.7445448040962219,1.0,0.9929835200309752,0.8235294222831726,1.0,2.047757625579834,0.0,0.0,2.7290589809417725,0.6540998220443726,0.0,0.6381778120994568,0.0,0.0,4.0,18.0,3.0,3.0,0.1026000007987022,0.1568985432386398,-5.88110876083374
HMBLGEUGFJNECA-BXOUXZMXSA-N,HMBLGEUGFJNECA,COC(=O)/C(C(=N)c1ccccc1Cl)=C(\C)O,geom_drugs,True,batch5,-6.0436601638793945,0.3607978820800781,1.2119110822677612,2.7810027599334717,2.7208497524261475,0.7848888635635376,1.0,1.0,1.0,0.0,2.235344409942627,0.0,0.0382914170622825,3.894075870513916,0.4536477625370025,0.0431922525167465,0.9032807350158693,0.0,0.0,4.0,19.0,4.0,2.0,0.1729999929666519,0.3791903257369995,-6.0436601638793945
HMCFVTVUCIZQHO-UHFFFAOYSA-N,HMCFVTVUCIZQHO,Cc1ccc(CNc2ccc3c(c2)OCO3)c(C)c1,geom_drugs,True,batch5,-5.876339912414551,0.2814513742923736,2.4581027030944824,3.4637699127197266,1.947981595993042,0.8661218881607056,1.0,0.9929835200309752,0.7368420958518982,1.0,1.8160935640335083,0.0,0.0,2.4154574871063232,0.5389442443847656,0.0,0.7904793620109558,0.0,0.0,4.0,18.0,3.0,3.0,0.0,0.1346514225006103,-5.876339912414551
HMDFHKCUQNUSEN-UHFFFAOYSA-N,HMDFHKCUQNUSEN,OC(CN1CCCC(C(F)(F)F)C1)c1ccccc1,geom_drugs,True,batch5,-6.061373710632324,0.2708967626094818,3.767707109451294,4.879553318023682,2.5887835025787354,0.8712545037269592,0.9669330716133118,0.7976417541503906,0.5263158082962036,1.0,1.7725894451141355,0.0,0.0003921949828509,7.307545661926269,0.0,0.0532572567462921,0.3469558656215668,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1207074373960495,-6.061373710632324
HMIULVGMKYVGFS-UHFFFAOYSA-N,HMIULVGMKYVGFS,Cc1nn(C)c(NC(=O)c2ccc(Cl)cc2Cl)c1Br,geom_drugs,True,batch5,-5.133535385131836,0.2673006355762481,2.702347755432129,4.00754451751709,2.649921178817749,0.8993548154830933,1.0,0.8689863085746765,0.6842105388641357,1.0,2.0686700344085693,0.0,0.0,3.735910415649414,0.0,0.0,0.2480449974536895,0.0,0.0,6.0,14.0,3.0,0.0,0.0,0.1568444818258285,-5.133535385131836
HMLXMYNUQCOEDG-UHFFFAOYSA-N,HMLXMYNUQCOEDG,O=C(Nc1ccc(Cl)cc1)NC1CCCCC1,geom_drugs,True,batch5,-5.555222511291504,0.3306224644184112,2.186370849609375,3.290437936782837,2.303448438644409,0.8295627236366272,1.0,1.0,0.7647058963775635,0.0,2.142916440963745,0.0,0.0413704179227352,2.7893753051757812,0.6569455862045288,0.0431515872478485,0.7491623163223267,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.1698668897151947,-5.555222511291504
HMMVNEPXUMQXDQ-UHFFFAOYSA-N,HMMVNEPXUMQXDQ,CCN(CC)CC(=O)Nc1ccc(C)cc1Br,geom_drugs,True,batch5,-6.115517616271973,0.2940449714660644,0.4403281807899475,2.125748634338379,3.2286078929901123,0.8877705931663513,1.0,1.0,0.9411764740943908,0.0,2.374766111373902,0.0,0.0273109097033739,5.022131443023682,0.0837123394012451,0.1252703368663787,0.2208999693393707,0.0,0.0,4.0,26.0,3.0,2.0,0.0,0.1389900594949722,-6.115517616271973
HMNSKRCSGMKWTN-UHFFFAOYSA-N,HMNSKRCSGMKWTN,COc1ccc(NC2=NCCCS2)cc1OC,geom_drugs,True,batch5,-5.611715793609619,0.3694910407066345,0.5602309703826904,1.866028070449829,3.3622026443481445,0.81149822473526,1.0,0.94516521692276,0.8823529481887817,0.0,2.2783772945404053,0.0,0.1010551527142524,2.5224671363830566,0.7200029492378235,0.1133441925048828,1.0,0.0,0.0,2.0,18.0,4.0,2.0,0.0,0.176988810300827,-5.611715793609619
HMOTYVUWCHRUBV-MSDVTEOZSA-N,HMOTYVUWCHRUBV,O=C(N/N=C/C(Br)=C/c1ccccc1)C1CC1,geom_drugs,True,batch5,-5.126919269561768,0.3076586425304413,1.235611081123352,2.0638842582702637,3.407402753829956,0.820845901966095,1.0,0.896551251411438,0.7647058963775635,1.0,1.8500930070877075,0.0,0.0,5.57170295715332,0.2081113457679748,0.0,0.703216552734375,0.0,0.0,1.0,15.0,3.0,0.0,0.0,0.1554376482963562,-5.126919269561768
HNILBVCDYNNCSX-UHFFFAOYSA-N,HNILBVCDYNNCSX,CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccc(F)cc1,geom_drugs,True,batch5,-4.573216438293457,0.1440157294273376,6.257264137268066,5.94583797454834,0.2328504770994186,1.1209462881088257,0.6541399955749512,0.5722878575325012,0.2692307829856872,2.0,1.7345666885375977,0.0,0.0,5.016531467437744,0.377160906791687,0.0,0.9840661883354188,0.0,0.0,2.0,11.0,1.0,2.0,0.0,0.259845107793808,-4.573216438293457
HNJJXZKZRAWDPF-UHFFFAOYSA-O,HNJJXZKZRAWDPF,CN(C)CC[NH+](Cc1cccs1)c1ccccn1,geom_drugs,True,batch5,-5.016979217529297,0.2675405740737915,3.2272188663482666,4.103151321411133,1.9323445558547976,0.9070680737495422,1.0,0.9232904314994812,0.6111111044883728,1.0,1.696586012840271,0.0,0.0065225809812545,6.2876081466674805,0.1043217629194259,0.1414219886064529,0.784785807132721,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1442781835794448,-5.016979217529297
HNLYGYVJGHQBHY-UHFFFAOYSA-N,HNLYGYVJGHQBHY,C=CCNC(=S)N1CCc2[nH]c3ccccc3c2C1,geom_drugs,True,batch5,-6.002025604248047,0.2785719931125641,1.9371787309646609,1.6669058799743652,2.7427186965942383,0.8959139585494995,1.0,1.0,0.7894737124443054,0.0,2.4134318828582764,0.0,0.0,1.9225322008132937,0.019110232591629,0.0,0.2575292587280273,0.0,0.0,8.0,22.0,3.0,3.0,0.0,0.3584493994712829,-6.002025604248047
HNWYLQMDWIDNRM-UHFFFAOYSA-O,HNWYLQMDWIDNRM,C=CCN1C(=O)CN=C1[NH2+]c1cc(C)cc(C)c1,geom_drugs,True,batch5,-4.330286502838135,0.309516966342926,2.853534460067749,3.1097636222839355,1.3681880235671997,0.8537634611129761,1.0,0.9970521926879884,0.7222222089767456,0.0,2.246425151824951,0.0,0.0260087847709655,4.733504295349121,0.4265167117118835,0.0468215309083461,0.4031672775745392,0.0,0.0,9.0,20.0,3.0,0.0,0.0,0.1630791872739792,-4.330286502838135
HNZBFGHFLMCCJY-UHFFFAOYSA-N,HNZBFGHFLMCCJY,Cc1cccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)c1,geom_drugs,True,batch5,-4.89014196395874,0.2317328304052353,3.90545105934143,4.917299747467041,2.9422547817230225,0.9928028583526612,0.9409895539283752,0.7976417541503906,0.4761904776096344,1.0,2.0706334114074707,0.0,0.0,4.956780910491943,0.1474663019180297,0.0,0.6959361433982849,0.0,0.0,5.0,16.0,2.0,0.0,0.0,0.1226654127240181,-4.89014196395874
HODHHLNKRDRPNY-UHFFFAOYSA-O,HODHHLNKRDRPNY,C[NH+]1CCCC(OC(=O)c2ccc(C(C)(C)C)cc2)C1,geom_drugs,True,batch5,-5.945254802703857,0.27133509516716,0.7366040945053101,1.5022417306900024,3.2096545696258545,1.018035888671875,1.0,1.0,0.800000011920929,0.0,2.2157986164093018,0.0,0.0382645204663276,3.820953369140625,0.0,0.0842733830213546,0.4286499917507171,0.0,0.0,2.0,24.0,3.0,1.0,0.0,0.1227745041251182,-5.945254802703857
HOGMIAJBCWDKDG-UHFFFAOYSA-N,HOGMIAJBCWDKDG,O=C(NNc1c(Cl)cncc1Cl)c1sccc1Cl,geom_drugs,True,batch5,-6.338465213775635,0.3127703368663788,1.403038740158081,2.8914031982421875,2.837099552154541,0.8283584117889404,1.0,0.8908610939979553,0.8888888955116272,0.0,2.1229822635650635,0.0,0.0,1.9173609018325808,0.1848282217979431,0.0,0.5873010754585266,0.0,0.0,2.0,13.0,4.0,0.0,0.0,0.1709222346544265,-6.338465213775635
HOZUKIFSZBTIBO-UHFFFAOYSA-N,HOZUKIFSZBTIBO,Cc1ccc2[nH]c(=O)c(CNC(C)(C)C)cc2c1,geom_drugs,True,batch5,-6.691497325897217,0.2916143834590912,2.986582517623902,2.4373791217803955,1.5624613761901855,0.8760143518447876,1.0,0.9929835200309752,0.7222222089767456,2.0,1.941710948944092,0.0,0.0551558695733547,4.94672155380249,0.4158591330051422,0.1182643175125122,0.2905313670635223,1.0,0.4456146955490112,9.0,18.0,2.0,2.0,0.0,0.1371134966611862,-6.691497325897217
HPAWSCXYYQKGBR-UHFFFAOYSA-N,HPAWSCXYYQKGBR,O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccco1,geom_drugs,True,batch5,-4.167856693267822,0.2391626238822937,4.255774021148682,4.110096454620361,0.9328234195709229,0.9033405184745787,0.8931244015693665,0.6938678622245789,0.550000011920929,1.0,2.089794397354126,0.0,0.0,3.7181878089904785,0.323510080575943,0.0,0.6976185441017151,0.0,0.0,4.0,12.0,3.0,3.0,0.0,0.1772813946008682,-4.167856693267822
HPEMMDGYVADACB-ATVHPVEESA-N,HPEMMDGYVADACB,CCN1/C(=C/C(=S)Nc2ccccc2)Sc2ccccc21,geom_drugs,True,batch5,-4.763113021850586,0.2233904302120208,4.503061771392822,4.281483173370361,1.1047624349594116,0.9956129193305968,0.8688662052154541,0.7198113203048706,0.4761904776096344,0.0,2.1769096851348877,0.0,0.0,4.804364204406738,0.2643778920173645,0.0,0.8229424953460693,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.2531360387802124,-4.763113021850586
HPIIQBIZUYHMQI-UHFFFAOYSA-N,HPIIQBIZUYHMQI,CC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1,geom_drugs,True,batch5,-4.817846298217773,0.1985291540622711,5.3984785079956055,4.959746360778809,0.2471506744623184,1.0412043333053589,0.8235383033752441,0.7676295638084412,0.4166666567325592,1.0,1.738303780555725,0.0,0.0,4.575632095336914,0.3549260795116424,0.0,0.8112687468528748,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.1420594900846481,-4.817846298217773
HPLKZLHFGQFTPA-UHFFFAOYSA-N,HPLKZLHFGQFTPA,Cc1ccc(NC(=O)Cc2nc(CCl)cs2)cc1,geom_drugs,True,batch5,-4.920774459838867,0.2975043952465057,0.551085352897644,2.0905964374542236,3.37195348739624,0.8543369174003601,1.0,1.0,0.8888888955116272,0.0,2.5395314693450928,0.0,0.0,3.0556981563568115,0.0,0.0,0.6660088300704956,0.0,0.0,7.0,17.0,3.0,1.0,0.0,0.1322942525148391,-4.920774459838867
HPYQSLDADZGQEV-UHFFFAOYSA-N,HPYQSLDADZGQEV,Cc1ccc(-n2nc(C)c3c(=O)[nH]c(C(F)(F)F)nc32)cc1,geom_drugs,True,batch5,-4.027771949768066,0.2847212553024292,3.8310818672180176,4.624248504638672,2.03513765335083,0.880774199962616,1.0,0.8454599976539612,0.5454545617103577,0.0,2.3400769233703613,0.0,6.976606528041884e-05,7.45628547668457,0.0,0.0129297534003853,0.1064047291874885,0.0,0.0,5.0,16.0,3.0,0.0,0.0357000008225441,0.1183917447924614,-4.027771949768066
HQGSYTHDYZFBEW-UHFFFAOYSA-N,HQGSYTHDYZFBEW,CN1CCN(C(=O)c2cc3sc4ccccc4c3s2)CC1,geom_drugs,True,batch5,-5.838967323303223,0.3209580481052398,1.7094558477401731,3.1593661308288574,2.3657047748565674,0.971526861190796,1.0,1.0,0.7142857313156128,0.0,2.2298455238342285,0.0,0.1369988322257995,3.0242719650268555,0.7789628505706787,0.1380605697631836,0.8150522112846375,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.1569328308105468,-5.838967323303223
HQHOUAWSPAQTBF-UHFFFAOYSA-N,HQHOUAWSPAQTBF,CC(C)CNC1=CC(=O)CC(c2ccco2)C1,geom_drugs,True,batch5,-6.127540111541748,0.2850472033023834,3.2950408458709717,2.1179494857788086,1.2355877161026,0.830738365650177,0.9751304388046264,0.9192217588424684,0.6470588445663452,2.0,1.7757951021194458,0.0,0.0,4.6324968338012695,0.6185187697410583,0.0,0.4299720525741577,0.0,0.0,5.0,17.0,1.0,3.0,0.0,0.1278698742389679,-6.127540111541748
HQHVIDWGWBKEJO-UHFFFAOYSA-N,HQHVIDWGWBKEJO,C=CCn1c(OCc2ccccc2)n[nH]c1=S,geom_drugs,True,batch5,-5.780559062957764,0.3358718752861023,1.2042508125305176,1.0711495876312256,2.8865807056427,0.7895340323448181,1.0,0.9711086750030518,0.8823529481887817,1.0,1.8301388025283811,0.0,0.0130055081099271,0.9353644847869872,0.8787336945533752,0.0468764975666999,1.0,0.0,0.0,7.0,19.0,4.0,1.0,0.0,0.1895816475152969,-5.780559062957764
HQJCKEAWNSKHRG-VMPITWQZSA-N,HQJCKEAWNSKHRG,O=C(/C=C/c1ccc(F)cc1)NCc1ccco1,geom_drugs,True,batch5,-5.104787349700928,0.3434345126152038,1.741527795791626,3.1666035652160645,2.39985990524292,0.7850609421730042,1.0,0.9929835200309752,0.7777777910232544,0.0,2.3582046031951904,0.0,0.0,3.260231256484986,0.0,0.0,0.6122482419013977,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.154787391424179,-5.104787349700928
HQKDZYIVSFPCKJ-UHFFFAOYSA-N,HQKDZYIVSFPCKJ,C=CCNc1nc(SCC=C)nc2ccsc12,geom_drugs,True,batch5,-2.3878910541534424,0.2914417386054992,3.6960136890411377,4.045045375823975,1.2677650451660156,0.8242294192314148,0.944039225578308,0.6460495591163635,0.6470588445663452,1.0,1.8776830434799192,0.0,0.0,3.5818734169006348,0.0,0.0,0.4816508293151855,0.0,0.0,5.0,12.0,3.0,1.0,0.0,0.1460504531860351,-2.3878910541534424
HQNFLEZDRSVJCN-UHFFFAOYSA-N,HQNFLEZDRSVJCN,COc1cc2[nH]c(Cl)c([N+](=O)[O-])c2cc1OC,geom_drugs,True,batch5,-6.1732988357543945,0.3412312269210815,3.5146570205688477,2.696719169616699,1.9858418703079224,0.727512538433075,0.8168253302574158,0.5560731887817383,0.6470588445663452,1.0,1.9804980754852295,0.0,0.0170529577881097,1.050959825515747,0.8128321170806885,0.0541044883430004,1.0,0.0,0.0,2.0,8.0,4.0,1.0,0.1932222247123718,0.1260039955377578,-6.1732988357543945
HQXTZAVCLUFDAW-UHFFFAOYSA-N,HQXTZAVCLUFDAW,CCOC1OC(=O)C(Cl)=C1Nc1ccc(C)cc1,geom_drugs,True,batch5,-5.297353744506836,0.2994276881217956,3.4495935440063477,4.5711188316345215,2.4146716594696045,0.8341218829154968,1.0,0.8714034557342529,0.6111111044883728,1.0,2.0798628330230713,0.0,0.0005943469586782,7.0380754470825195,0.1759188324213028,0.0472551360726356,0.5143061280250549,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1660607606172561,-5.297353744506836
HROQDZLNVJMEMH-UHFFFAOYSA-N,HROQDZLNVJMEMH,CCOC(=O)NC(Sc1ccccc1)C(Cl)(Cl)Cl,geom_drugs,True,batch5,-4.037142276763916,0.2763670086860657,3.898772716522217,4.083324909210205,0.9391500353813172,0.9227240085601808,0.98640376329422,0.6995880007743835,0.6111111044883728,0.0,2.194789171218872,0.0,0.0222270861268043,3.3629398345947266,0.0,0.0447502136230468,0.7986562848091125,0.0,0.0,6.0,13.0,3.0,2.0,0.0,0.2711954712867737,-4.037142276763916
HRUNDILHNQLVLY-UHFFFAOYSA-N,HRUNDILHNQLVLY,O=C(Nc1ccccn1)C1(c2ccccc2)CCCC1,geom_drugs,True,batch5,-4.771235466003418,0.2713474929332733,3.4379849433898926,4.57240629196167,2.591251850128174,0.9173046350479126,1.0,0.8195165395736694,0.6000000238418579,0.0,2.1580071449279785,0.0,0.0,4.113304615020752,0.2908217012882232,0.0,0.4031083583831787,0.0,0.0,5.0,15.0,3.0,0.0,0.0,0.1470114886760711,-4.771235466003418
HRVHCZHGJIJBBO-UHFFFAOYSA-N,HRVHCZHGJIJBBO,CSc1ncc(C(=O)Nc2ccccc2)cn1,geom_drugs,True,batch5,-5.141905784606934,0.3318043053150177,3.4619851112365723,4.813543319702148,2.275836944580078,0.763698935508728,0.926186203956604,0.5722878575325012,0.6470588445663452,1.0,2.0561580657958984,0.0,0.0,4.50689172744751,0.2882905602455139,0.0,0.8034622073173523,0.0,0.0,3.0,10.0,4.0,0.0,0.0,0.1306538432836532,-5.141905784606934
HSCHOURBOPHTQQ-UHFFFAOYSA-N,HSCHOURBOPHTQQ,O=C(NCc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.420590400695801,0.2804442048072815,0.5762671232223511,1.6808874607086182,3.154543876647949,0.9013046622276306,1.0,1.0,0.6666666865348816,0.0,2.2088112831115723,0.0,0.0085442829877138,4.188372611999512,0.6987595558166504,0.0109078474342823,0.3410836458206177,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1401611268520355,-5.420590400695801
HSDSBIUUVWRHTM-UHFFFAOYSA-N,HSDSBIUUVWRHTM,O=[N+]([O-])c1ccccc1Nc1ccc(O)cc1,geom_drugs,True,batch5,-6.43910026550293,0.3980782628059387,0.0655799731612205,1.784420371055603,3.3770592212677,0.7163010835647583,1.0,1.0,1.0,0.0,2.2086243629455566,0.0,0.0,4.433582305908203,0.6261435747146606,0.0,0.2561129033565521,0.0,0.0,6.0,19.0,5.0,2.0,0.2566666603088379,0.6441438794136047,-6.43910026550293
HSGCCSULUBOKNS-UHFFFAOYSA-N,HSGCCSULUBOKNS,O=C(NNC(=O)c1cccs1)c1cccc(F)c1,geom_drugs,True,batch5,-5.385493755340576,0.3552870750427246,1.9136567115783691,3.00294828414917,2.2291269302368164,0.7699211239814758,1.0,0.7416861057281494,0.7777777910232544,0.0,2.3286843299865723,0.0,0.0,2.2686924934387207,0.0,0.0,0.7785893082618713,0.0,0.0,1.0,12.0,4.0,0.0,0.0,0.1369828581809997,-5.385493755340576
HSOCMRKVIQYYKC-UHFFFAOYSA-O,HSOCMRKVIQYYKC,CC[NH+](CC)CCn1c2ccc(F)cc2c2nc(C)sc21,geom_drugs,True,batch5,-4.141667366027832,0.1915646642446518,4.760918617248535,5.099823474884033,1.393019676208496,1.0075985193252563,0.7828383445739746,0.5722878575325012,0.4285714328289032,1.0,1.8071374893188477,0.0,0.0019339614082127,6.913153648376465,0.0186862982809543,0.1214612647891044,1.0,0.0,0.0,1.0,11.0,2.0,1.0,0.0,0.1335392445325851,-4.141667366027832
HSQRQXWTFFKOSH-UHFFFAOYSA-O,HSQRQXWTFFKOSH,O=C(OCC[NH+]1CCCCC1)c1cccc(Cl)c1,geom_drugs,True,batch5,-5.852537631988525,0.3013235330581665,0.6780390739440918,2.291450262069702,3.036069869995117,0.8854767084121704,1.0,1.0,0.7777777910232544,0.0,2.3096981048583984,0.0,0.0413929522037506,3.024423599243164,0.0,0.0834263861179351,1.0,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.137575089931488,-5.852537631988525
HTCPWJGLIRJFIX-UHFFFAOYSA-N,HTCPWJGLIRJFIX,CCOC1Cc2ccccc2N(C(N)=O)c2ccccc21,geom_drugs,True,batch5,-4.745399475097656,0.1938430815935135,4.774258136749268,5.247553825378418,1.368241310119629,0.9446021318435668,0.7334886789321899,0.6719930768013,0.380952388048172,1.0,1.9572666883468628,0.0,0.0137399695813655,5.337236404418945,0.4355658292770386,0.0430453345179557,0.6011129021644592,1.0,0.362890213727951,4.0,13.0,1.0,1.0,0.0,0.1442839354276657,-4.745399475097656
HTELZKKAOIXXAU-CYBMUJFWSA-N,HTELZKKAOIXXAU,CN1CCC(=O)N([C@H](CO)c2ccccc2)CC1,geom_drugs,True,batch5,-6.461503505706787,0.2792438268661499,3.3831558227539062,3.895960569381714,1.4050685167312622,0.8723727464675903,1.0,0.9232904314994812,0.6111111044883728,1.0,1.59186589717865,0.0,0.001733241835609,6.985026836395264,0.1463904678821563,0.1245550811290741,0.8043414354324341,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.263102114200592,-6.461503505706787
HTLHALYMZUFPGM-UHFFFAOYSA-N,HTLHALYMZUFPGM,Cc1cccc(NC(=O)Nc2ccc(C)cc2Br)c1,geom_drugs,True,batch5,-5.390082836151123,0.2863713502883911,1.5271023511886597,3.1552748680114746,2.6040232181549072,0.9009318947792052,1.0,0.9703129529953004,0.7368420958518982,0.0,2.1529107093811035,0.0,0.0214200988411903,3.3826141357421875,0.0,0.0431988462805748,0.5224684476852417,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.1382454633712768,-5.390082836151123
HTLLUHMOEFABJF-UHFFFAOYSA-N,HTLLUHMOEFABJF,Cc1cnc(=O)[nH]c1SCc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch5,-5.691969394683838,0.3001307845115661,0.9060425162315368,2.380370616912842,2.924591064453125,0.8601577281951904,1.0,1.0,0.800000011920929,0.0,2.1305058002471924,0.0,0.0126331532374024,2.507796287536621,0.0,0.0284815989434719,1.0,0.0,0.0,2.0,22.0,3.0,1.0,0.0,0.1569246351718902,-5.691969394683838
HTQNTTWSGOYWOJ-UHFFFAOYSA-O,HTQNTTWSGOYWOJ,CN1CC[NH+](CCOC2c3ccccc3CSc3ccc(Cl)cc32)CC1,geom_drugs,True,batch5,-3.941476345062256,0.2758798599243164,3.610784530639648,4.744175434112549,2.1321074962615967,1.2730896472930908,1.0,0.953302562236786,0.4230769276618957,0.0,2.3524985313415527,0.0,0.0574919171631336,1.3183263540267944,0.8911755084991455,0.1393262445926666,1.0,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.0995166599750518,-3.941476345062256
HUQJRYMLJBBEDO-UHFFFAOYSA-O,HUQJRYMLJBBEDO,C[NH+]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,geom_drugs,True,batch5,-6.145631313323975,0.2937779724597931,1.344650387763977,1.4466336965560913,2.8050246238708496,0.8838422894477844,1.0,1.0,0.8421052694320679,0.0,2.237273693084717,0.0,0.0231069643050432,5.317047119140625,0.0,0.1417058110237121,0.4863649606704712,0.0,0.0,3.0,22.0,4.0,2.0,0.0,0.0938677489757537,-6.145631313323975
HUYIFMZIXYKUER-UHFFFAOYSA-N,HUYIFMZIXYKUER,CN1CCN(NC(=O)c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch5,-5.311376571655273,0.3098752796649933,1.5132557153701782,2.520064353942871,3.2128384113311768,0.8845018148422241,1.0,1.0,0.800000011920929,0.0,2.3356339931488037,0.0,0.0594940446317195,2.764533758163452,0.2269599437713623,0.062382448464632,0.2892402410507202,1.0,0.7105252146720886,7.0,22.0,4.0,1.0,0.0,0.1439722925424575,-5.311376571655273
HVCJTLXPAZMEPV-UHFFFAOYSA-N,HVCJTLXPAZMEPV,Cc1nc2ccccn2c1P(=S)(N1CCCCC1)N1CCCCC1,geom_drugs,True,batch5,-4.066439628601074,0.2068241983652115,5.248815536499023,6.082531929016113,1.898069143295288,1.1995412111282349,0.827006459236145,0.6541869640350342,0.2916666567325592,0.0,2.32165002822876,0.0,1.0373705663369036e-05,9.21945095062256,0.0,0.1782367378473281,0.4473994672298431,0.0,0.0,1.0,16.0,1.0,0.0,0.0,0.1412254422903061,-4.066439628601074
HVJVUYMPZACFTR-UHFFFAOYSA-N,HVJVUYMPZACFTR,CC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)[nH]c1=O,geom_drugs,True,batch5,-6.401163101196289,0.353924810886383,3.669135332107544,4.541858673095703,2.1587278842926025,0.7687742114067078,0.9627104997634888,0.6460495591163635,0.6666666865348816,1.0,2.0079972743988037,0.0,0.0378827936947345,3.98807144165039,0.4530894160270691,0.0442458279430866,0.7924296259880066,0.0,0.0,3.0,12.0,5.0,0.0,0.1988333314657211,0.1385104656219482,-6.401163101196289
HVKDIZZGURJEFU-UHFFFAOYSA-N,HVKDIZZGURJEFU,O=C(Nc1ccccc1C(=O)O)c1cccc(F)c1,geom_drugs,True,batch5,-5.128507614135742,0.3458911776542663,1.3918200731277466,2.9650888442993164,2.554089307785034,0.7818781137466431,1.0,1.0,0.9473684430122375,0.0,2.3532040119171143,0.0,0.0,3.3539412021636963,0.4056643843650818,0.0,0.5442721843719482,0.0,0.0,3.0,21.0,4.0,3.0,0.1066666692495346,0.1839534193277359,-5.128507614135742
HVOYKTIJNJWOGS-UHFFFAOYSA-N,HVOYKTIJNJWOGS,Cc1ccc(NC(=O)ON=C2CCCC2)cc1,geom_drugs,True,batch5,-4.088188648223877,0.3460247218608856,0.3960792422294616,1.5338894128799438,3.0852200984954834,0.7908243536949158,1.0,0.9929835200309752,0.8823529481887817,0.0,2.3982112407684326,0.0,0.0155150881037116,1.939915418624878,0.0084791900590062,0.0461507625877857,0.4916901886463165,0.0,0.0,1.0,18.0,4.0,0.0,0.0,0.1636117547750473,-4.088188648223877
HVPYIGDBJPWPPA-UHFFFAOYSA-N,HVPYIGDBJPWPPA,O=C(Nc1nccs1)c1cc2c(s1)CCCCC2,geom_drugs,True,batch5,-6.11324405670166,0.2915525138378143,3.591336965560913,4.5752434730529785,2.8359363079071045,0.8469964265823364,1.0,0.949233889579773,0.5555555820465088,1.0,1.9833468198776243,0.0,0.0,5.833461761474609,0.1191178783774375,0.0,0.5340527296066284,0.0,0.0,6.0,20.0,0.0,0.0,0.0,0.1338385343551635,-6.11324405670166
HVUMUHGVTMSUHS-UHFFFAOYSA-N,HVUMUHGVTMSUHS,Oc1[nH]c2ccccc2c1C=NCC1CCCO1,geom_drugs,True,batch5,-5.084560394287109,0.2651061713695526,4.409213066101074,5.223648548126221,2.7222187519073486,0.8089462518692017,0.8372156620025635,0.6938678622245789,0.5555555820465088,2.0,2.0720226764678955,0.0,0.0,4.609814167022705,0.3356178998947143,0.0,0.7462849020957947,0.0,0.0,2.0,11.0,2.0,2.0,0.0,0.1297301650047302,-5.084560394287109
HWFPCEOCXDTMFC-UHFFFAOYSA-N,HWFPCEOCXDTMFC,c1nc(NC2CCCCCC2)c2[nH]cnc2n1,geom_drugs,True,batch5,-5.440635681152344,0.3466255068778991,3.1162590980529785,4.133144855499268,2.0826005935668945,0.7809318900108337,1.0,1.0,0.7058823704719543,0.0,2.1023995876312256,0.0,0.0,7.374231338500977,0.2564379572868347,0.0,0.3114568889141083,0.0,0.0,6.0,24.0,2.0,1.0,0.0432666651904583,0.1412712335586547,-5.440635681152344
HWODASHKPGNKIO-CLFYSBASSA-N,HWODASHKPGNKIO,CC(=O)NC1=NC(=O)/C(=C/N2CCCCC2)S1,geom_drugs,True,batch5,-6.699265956878662,0.3324741125106811,0.4630430042743683,2.0538172721862793,3.0919647216796875,0.7996559143066406,1.0,0.7457547783851624,0.8235294222831726,0.0,2.1155340671539307,0.0,0.0,1.3359994888305664,0.6407577991485596,0.0,1.0,0.0,0.0,0.0,13.0,5.0,2.0,0.0295000001788139,0.1420473307371139,-6.699265956878662
HWOVFHOYMFKQIP-UHFFFAOYSA-N,HWOVFHOYMFKQIP,CC(O)C1C(=O)OC2(C)CC(C)(C)NC(=S)N12,geom_drugs,True,batch5,-4.044525146484375,0.2742841839790344,4.676681995391846,4.923904895782471,1.0146217346191406,0.8317132592201233,0.7796348333358765,0.5244695544242859,0.529411792755127,0.0,2.224600315093994,0.0,0.0416036136448383,3.7332475185394287,0.3737723231315613,0.0446688011288642,1.0,0.0,0.0,2.0,11.0,4.0,2.0,0.0240000002086162,0.1182254552841186,-4.044525146484375
HWSHOKFQVBTFRP-NTEUORMPSA-N,HWSHOKFQVBTFRP,Cn1cccc1/C=N/NC(=O)c1cccnc1,geom_drugs,True,batch5,-5.405511379241943,0.3538880348205566,3.4401960372924805,4.533547401428223,2.8910574913024902,0.7481290102005005,0.9642756581306458,0.6979365348815918,0.6470588445663452,1.0,2.068572998046875,0.0,0.0,5.915228843688965,0.0638662204146385,0.0,0.7426043748855591,0.0,0.0,5.0,13.0,4.0,1.0,0.0,0.1426341086626052,-5.405511379241943
HWUMTZXDNKJWRS-UHFFFAOYSA-N,HWUMTZXDNKJWRS,Cn1nccc1NC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch5,-4.506738185882568,0.3765747547149658,0.687591016292572,1.772619366645813,3.31546688079834,0.7580215334892273,1.0,0.8932783007621765,0.8235294222831726,0.0,2.305906295776367,0.0,0.02611019089818,1.7594135999679563,0.3161449432373047,0.0438663698732852,0.8273932933807373,0.0,0.0,1.0,16.0,4.0,1.0,0.0,0.1953596323728561,-4.506738185882568
HWUQDPYFEJQWKZ-UHFFFAOYSA-N,HWUQDPYFEJQWKZ,CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccc(F)cc1,geom_drugs,True,batch5,-5.375555515289307,0.2196798175573349,4.423799514770508,4.635733604431152,1.2432349920272827,0.9974480271339417,0.8948096632957458,0.8073705434799194,0.4347825944423675,1.0,1.6955783367156982,0.0,0.0,6.216983318328857,0.1188709661364555,0.0,0.7890148758888245,0.0,0.0,3.0,14.0,1.0,1.0,0.0,0.1705048233270645,-5.375555515289307
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HXCVRHGLGHYWFQ-UHFFFAOYSA-N,HXCVRHGLGHYWFQ,O=C1CN=C(c2ccc(Cl)cc2)c2oc3ccccc3c2N1,geom_drugs,True,batch5,-5.822760105133057,0.2603892385959625,4.026342391967773,5.002511501312256,1.8361802101135256,0.9205448031425476,1.0,0.8413913249969482,0.5909090638160706,1.0,1.895994544029236,0.0,0.0,5.243672847747803,0.3982325196266174,0.0,0.8140304684638977,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.1702838540077209,-5.822760105133057
HXFSYIVDZFWXFS-UHFFFAOYSA-N,HXFSYIVDZFWXFS,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CC1,geom_drugs,True,batch5,-4.649775505065918,0.2358715385198593,4.439116477966309,5.0548014640808105,1.624030828475952,0.8968889117240906,0.8306565880775452,0.7076653242111206,0.5263158082962036,0.0,2.2191765308380127,0.0,0.0,6.056573867797852,0.2591904401779175,0.0,0.7260951995849609,0.0,0.0,1.0,12.0,2.0,1.0,0.0,0.2599374949932098,-4.649775505065918
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HXVBLIPOEDILCX-UHFFFAOYSA-N,HXVBLIPOEDILCX,Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1O,geom_drugs,True,batch5,-6.84330415725708,0.2817331850528717,0.7659408450126648,1.5965688228607178,3.384773969650269,0.8655483722686768,1.0,1.0,0.8421052694320679,1.0,1.7529783248901367,0.0,0.0,5.268730163574219,0.2981077432632446,0.0,0.5121893286705017,0.0,0.0,2.0,19.0,2.0,2.0,0.0,0.1429177224636078,-6.84330415725708
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IASQZEWVUDVHNO-UHFFFAOYSA-N,IASQZEWVUDVHNO,Cn1ccc(NC(=O)Nc2ccc(Cl)cc2)n1,geom_drugs,True,batch5,-5.217962741851807,0.3851929306983948,2.2311208248138428,3.440027236938477,1.980364441871643,0.7565017938613892,1.0,0.6719930768013,0.7058823704719543,0.0,2.129561185836792,0.0,0.0425368808209896,3.383436441421509,0.3897887766361236,0.0428962185978889,0.591376006603241,0.0,0.0,3.0,13.0,5.0,1.0,0.0,0.1323933601379394,-5.217962741851807
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IBHMZLPZYKPFAF-UHFFFAOYSA-N,IBHMZLPZYKPFAF,COC(=O)c1sccc1NC(=O)c1ccc(Cl)s1,geom_drugs,True,batch5,-4.05543851852417,0.3032394349575043,3.091986656188965,3.666105270385742,1.7073421478271484,0.815311849117279,0.9126288890838624,0.6817218661308289,0.6111111044883728,0.0,2.374558687210083,0.0,0.00821194332093,5.837876319885254,0.3152753114700317,0.0467674396932125,0.6767203211784363,0.0,0.0,2.0,11.0,2.0,1.0,0.0,0.1828657388687133,-4.05543851852417
IBICGDODLANBBT-UHFFFAOYSA-N,IBICGDODLANBBT,CC(=O)NC(C)c1nc2ccccc2n1C(C)C,geom_drugs,True,batch5,-5.949263095855713,0.2832919359207153,3.3921711444854736,2.3809962272644043,1.2048242092132568,0.8624229431152344,1.0,0.9192217588424684,0.6666666865348816,1.0,1.8581935167312624,0.0,0.0,5.792304515838623,0.781718373298645,0.0,0.224142923951149,0.0,0.0,6.0,17.0,2.0,2.0,0.0,0.0938469991087913,-5.949263095855713
IBIIBSJZIXXZEQ-UHFFFAOYSA-N,IBIIBSJZIXXZEQ,O=C(CN1CCCC1)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch5,-6.188985824584961,0.2944722473621368,0.9758017063140868,2.2722437381744385,3.12627911567688,0.889032244682312,1.0,1.0,0.800000011920929,0.0,2.2559070587158203,0.0,0.0293923709541559,3.0583131313323975,0.0,0.0590805113315582,0.2178719639778137,0.0,0.0,6.0,24.0,3.0,2.0,0.0,0.201237604022026,-6.188985824584961
IBIYWMUUMKNUCX-UHFFFAOYSA-N,IBIYWMUUMKNUCX,CC(C)CC(=O)NC(=S)Nc1ccc(F)cc1F,geom_drugs,True,batch5,-4.71772575378418,0.3001190721988678,3.1964666843414307,4.280550003051758,2.6214420795440674,0.8303369283676147,0.9944078922271729,0.676061749458313,0.5555555820465088,1.0,1.9663575887680056,0.0,0.0,2.1215217113494873,0.1442577093839645,0.0,0.5829012393951416,0.0,0.0,6.0,15.0,3.0,2.0,0.0,0.1132184490561485,-4.71772575378418
IBOQCSHSHNNTKP-UHFFFAOYSA-N,IBOQCSHSHNNTKP,Cc1ccccc1OCC(=O)Nc1ccccc1,geom_drugs,True,batch5,-5.364438533782959,0.3197899758815765,2.2164127826690674,3.362880229949951,2.783573865890503,0.8176630735397339,1.0,0.8973469734191895,0.6666666865348816,0.0,2.24865460395813,0.0,0.0,3.586784839630127,0.4220070838928222,0.0,0.4747838675975799,0.0,0.0,8.0,18.0,3.0,2.0,0.0,0.2000308185815811,-5.364438533782959
IBRCECHRODCLCC-UHFFFAOYSA-N,IBRCECHRODCLCC,O=C(O)CN=C1NC2(CCCC2)Cc2ccccc21,geom_drugs,True,batch5,-3.951551914215088,0.2168148607015609,4.897330284118652,5.528040885925293,1.5680036544799805,0.8716559410095215,0.5598678588867188,0.2731721699237823,0.3684210479259491,1.0,2.0550761222839355,0.0,0.1067761108279228,4.202650547027588,0.311352014541626,0.1372852921485901,0.8074890971183777,0.0,0.0,1.0,5.0,4.0,2.0,0.0281666666269302,0.1190944015979766,-3.951551914215088
IBYHEMQITKVYNX-UHFFFAOYSA-N,IBYHEMQITKVYNX,O=C1NC(c2ccccc2OC(F)F)Oc2ccccc21,geom_drugs,True,batch5,-6.0702805519104,0.2996802031993866,2.201982259750366,1.8041623830795288,2.198730945587158,0.8516702651977539,1.0,0.9670400023460388,0.7142857313156128,0.0,2.2040202617645264,0.0,0.0016217018710449,5.401349067687988,0.5471442341804504,0.0054464321583509,0.4426744282245636,1.0,0.6609508395195007,4.0,17.0,4.0,3.0,0.0,0.1372090429067611,-6.0702805519104
ICFQVBLKMFUCBQ-UHFFFAOYSA-N,ICFQVBLKMFUCBQ,CCN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,geom_drugs,True,batch5,-6.4094929695129395,0.271794706583023,2.37505841255188,2.0355372428894043,2.761770486831665,1.0239427089691162,1.0,1.0,0.761904776096344,0.0,2.1376636028289795,0.0,0.0402429141104221,5.014830112457275,0.5731427669525146,0.0916829034686088,0.3981566727161407,0.0,0.0,15.0,27.0,3.0,2.0,0.0,0.3501863777637481,-6.4094929695129395
ICMWWNHDUZJFDW-CCTJMHFWSA-N,ICMWWNHDUZJFDW,C[C@]12C/C(=C\O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,geom_drugs,True,batch5,-6.503736972808838,0.2500723004341125,2.9503533840179443,4.116738796234131,2.509521484375,1.1971899271011353,1.0,1.0,0.7083333134651184,0.0,2.114108085632324,0.0,0.0,1.779321551322937,0.933237850666046,0.0,1.0,1.0,0.9267235398292542,13.0,40.0,1.0,1.0,0.0,0.240437313914299,-6.503736972808838
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ICPGIBOUOUKJRO-AATRIKPKSA-N,ICPGIBOUOUKJRO,O=c1nc(/C=C/c2ccccc2C(F)(F)F)cc(C(F)(F)F)[nH]1,geom_drugs,True,batch5,-6.025054931640625,0.2811100482940674,2.77486515045166,2.534951686859131,2.4582090377807617,0.889032244682312,1.0,1.0,0.6086956262588501,1.0,1.8602802753448489,0.0,0.0219208113849163,3.593707323074341,0.5571081042289734,0.022786945104599,1.0,0.0,0.0,5.0,20.0,0.0,1.0,0.0,0.1406737118959427,-6.025054931640625
ICSKHOAUBCCXPR-BQYQJAHWSA-N,ICSKHOAUBCCXPR,COC(=O)/C=C(\C)NC(=O)c1ccc(F)cc1,geom_drugs,True,batch5,-4.370914459228516,0.3598970174789428,3.3646724224090576,3.389599084854126,1.2445441484451294,0.7513978481292725,0.9531018137931824,0.6979365348815918,0.6470588445663452,1.0,2.0406911373138428,0.0,0.0254352670162916,1.699103832244873,0.3753570318222046,0.0446703061461448,1.0,0.0,0.0,5.0,14.0,4.0,2.0,0.0,0.1838855594396591,-4.370914459228516
ICYGBHBENYRPIZ-UHFFFAOYSA-N,ICYGBHBENYRPIZ,CCn1cc(Br)c(C(=O)Nc2cccc(Cl)c2)n1,geom_drugs,True,batch5,-4.514965057373047,0.2549574673175812,3.795645236968994,3.356463670730591,0.4987157583236694,0.8458494544029236,0.85101318359375,0.7076653242111206,0.5555555820465088,1.0,1.8295369148254397,0.0,0.0,4.267937183380127,0.4201892912387848,0.0,0.3457620739936828,0.0,0.0,5.0,12.0,2.0,1.0,0.0,0.193479374051094,-4.514965057373047
IDAUKGQKTOZHBF-UHFFFAOYSA-N,IDAUKGQKTOZHBF,Cc1cccc(C(C)(C)C)c1OCCn1ccnc1,geom_drugs,True,batch5,-4.793732643127441,0.2545788884162903,1.926224708557129,1.699777364730835,2.9871370792388916,0.9401290416717528,1.0,1.0,0.7368420958518982,2.0,2.0217251777648926,0.0,0.0206324867904186,6.188231468200684,0.7995486259460449,0.1923369914293289,0.427111268043518,0.0,0.0,14.0,32.0,1.0,1.0,0.0,0.223824143409729,-4.793732643127441
IEHILFXKSNAPPZ-UHFFFAOYSA-N,IEHILFXKSNAPPZ,Cc1ccccc1S(=O)(=O)NC1=NCCCCC1,geom_drugs,True,batch5,-5.937755584716797,0.2903509140014648,0.5545084476470947,1.5996012687683103,3.1282761096954346,0.8683871030807495,1.0,1.0,0.9444444179534912,0.0,2.237376928329468,0.0,0.0,2.7745554447174072,0.0,0.0,0.7163150906562805,0.0,0.0,7.0,24.0,4.0,1.0,0.0,0.4876016080379486,-5.937755584716797
IEIUYVSVIFBNHQ-CXUHLZMHSA-N,IEIUYVSVIFBNHQ,O/N=C/c1ccccc1OCc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.464231967926025,0.3293223083019256,2.5483150482177734,3.23730993270874,1.7185930013656616,0.8207311630249023,1.0,1.0,0.6666666865348816,1.0,1.9292365312576296,0.0,0.0479721538722515,5.299221992492676,0.5928948521614075,0.1443591266870498,1.0,1.0,0.4635375738143921,6.0,18.0,1.0,2.0,0.0,0.1382182836532592,-5.464231967926025
IEKTVSQDBQUXRL-DHDCSXOGSA-N,IEKTVSQDBQUXRL,O=C(Cc1ccccc1)N/N=C\c1ccc(Br)o1,geom_drugs,True,batch5,-4.985900402069092,0.3116608560085296,3.52567458152771,4.324322700500488,2.943385601043701,0.8210465908050537,0.9765417575836182,0.7716982960700989,0.6111111044883728,0.0,2.3595776557922363,0.0,0.0,3.745187520980835,0.0,0.0,0.1869095861911773,0.0,0.0,3.0,15.0,3.0,0.0,0.0,0.1282653212547302,-4.985900402069092
IEPNMYCWMADKIL-UHFFFAOYSA-N,IEPNMYCWMADKIL,CNC(=O)c1nc(C)n(-c2cc(Cl)cc(Cl)c2)n1,geom_drugs,True,batch5,-4.982147216796875,0.3015777766704559,3.5732991695404053,2.686726331710815,0.9910561442375184,0.8172616362571716,0.9260661005973816,0.598231315612793,0.6111111044883728,0.0,2.298680543899536,0.0,0.0,2.6386194229125977,0.0,0.0,0.682148277759552,0.0,0.0,5.0,12.0,5.0,1.0,0.0,0.1251174062490463,-4.982147216796875
IERSTYASGPBJOH-UHFFFAOYSA-N,IERSTYASGPBJOH,O=C(Nc1cccc(Cl)c1Cl)Nn1cnnc1,geom_drugs,True,batch5,-4.810458183288574,0.3440139591693878,3.693912506103515,5.015465259552002,2.2561726570129395,0.7397849559783936,0.7881512641906738,0.3728773891925812,0.5882353186607361,0.0,2.1310386657714844,0.0,0.0387155301868915,3.710227012634278,0.3408481776714325,0.0413190536201,0.4701291918754577,0.0,0.0,1.0,7.0,6.0,1.0,0.1973333358764648,0.4224810898303985,-4.810458183288574
IFEWVFIMIVZVSE-UHFFFAOYSA-N,IFEWVFIMIVZVSE,COCCNC(=S)N(c1ccccc1)C(C)C,geom_drugs,True,batch5,-2.7652506828308105,0.2828277349472046,3.1128499507904053,4.093818187713623,1.8571172952651975,0.885161280632019,1.0,0.8235852122306824,0.7058823704719543,0.0,2.3178811073303223,0.0,0.0,3.4004242420196533,0.0,0.0,0.5897647738456726,0.0,0.0,9.0,17.0,3.0,3.0,0.0,0.1470273584127426,-2.7652506828308105
IFNLFJLUYQMTKG-UHFFFAOYSA-N,IFNLFJLUYQMTKG,Cc1sc2nc(CN3CCOCC3)nc(Cl)c2c1C,geom_drugs,True,batch5,-4.480935096740723,0.2866366505622864,3.337986469268799,2.416770696640014,2.319711923599243,0.9067813754081726,1.0,0.8333140015602112,0.6315789222717285,1.0,2.321603298187256,0.0,0.0487440675497055,5.217301845550537,0.6613675355911255,0.13482266664505,0.5128770470619202,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.4120344817638397,-4.480935096740723
IFNVYLKEBCSIFO-UHFFFAOYSA-N,IFNVYLKEBCSIFO,O=S(=O)(Cc1ccccc1)Nc1ccc(F)cc1,geom_drugs,True,batch5,-6.424651145935059,0.3214486539363861,1.087890386581421,1.07956063747406,2.7050206661224365,0.8010609149932861,1.0,1.0,0.8333333134651184,1.0,2.085251569747925,0.0,0.0,2.1199333667755127,0.0542777180671691,0.0,0.8054848909378052,0.0,0.0,7.0,19.0,3.0,0.0,0.0,0.131140649318695,-6.424651145935059
IFSDBXYHBLTLHO-UHFFFAOYSA-N,IFSDBXYHBLTLHO,CCN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,geom_drugs,True,batch5,-5.2163286209106445,0.3353804647922516,2.8244104385375977,4.182812213897705,2.4553654193878174,0.808286726474762,1.0,0.8195165395736694,0.7777777910232544,0.0,2.177485704421997,0.0,0.0202517602592706,2.629986524581909,0.0,0.0439308919012546,0.6958485841751099,0.0,0.0,6.0,15.0,5.0,0.0,0.0,0.1481382995843887,-5.2163286209106445
IFSUAVMIUGUSKU-UHFFFAOYSA-N,IFSUAVMIUGUSKU,CN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1ccccc1,geom_drugs,True,batch5,-4.466576099395752,0.2643256187438965,0.7928155660629272,2.01623010635376,3.2697112560272217,0.9444301128387452,1.0,1.0,0.8421052694320679,0.0,2.2866079807281494,0.0,0.0,3.637481451034546,0.0,0.0,0.6973457932472229,0.0,0.0,6.0,22.0,3.0,1.0,0.0,0.4471781253814697,-4.466576099395752
IGIJSKNQHSZMCV-UHFFFAOYSA-N,IGIJSKNQHSZMCV,N#CC1=C(N)N(c2ccccc2F)C2=C(CCCC2)C1(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,-3.811014890670776,0.1782340854406356,6.2693257331848145,5.889710426330566,-0.3378423154354095,1.1100502014160156,0.7103977799415588,0.6229586601257324,0.2857142984867096,0.0,2.103611946105957,0.0,3.9100592402974144e-05,7.9994425773620605,0.4078139960765838,0.0123919229954481,0.3471271693706512,0.0,0.0,2.0,12.0,1.0,0.0,0.0,0.1667373329401016,-3.811014890670776
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IGSYRIQHXYIOHU-UGKPZVGQSA-N,IGSYRIQHXYIOHU,C[C@]12C[C@H](O)[C@@H]3c4ccc(O)cc4CCC3[C@@H]1CCC2=O,geom_drugs,True,batch5,-5.649930477142334,0.2371692359447479,4.829307556152344,5.221000671386719,1.0889664888381958,0.9745376110076904,0.9532556533813475,0.8714034557342529,0.4761904776096344,1.0,1.727422833442688,0.0,0.0,2.4048409461975098,0.2017697691917419,0.0,0.4654658138751983,0.0,0.0,3.0,17.0,1.0,2.0,0.0,0.2536529004573822,-5.649930477142334
IHMSRKHIYWTFAD-UHFFFAOYSA-N,IHMSRKHIYWTFAD,OC(CN1CCCCC1)c1c[nH]c2ccccc12,geom_drugs,True,batch5,-6.497109413146973,0.3338190019130707,1.1174625158309937,2.6243574619293213,2.712925672531128,0.8613619804382324,1.0,1.0,0.8333333134651184,0.0,2.1020495891571045,0.0,0.0888648033142089,3.2698535919189453,0.526358962059021,0.0889732763171196,1.0,0.0,0.0,3.0,22.0,3.0,3.0,0.0,0.205676719546318,-6.497109413146973
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IJHNRNKVSNWVEH-UHFFFAOYSA-O,IJHNRNKVSNWVEH,c1ccc2c(CC[NH2+]C3CCCCC3)c[nH]c2c1,geom_drugs,True,batch5,-6.338189125061035,0.3154069781303406,2.2031519412994385,3.163841485977173,2.2809958457946777,0.8966308236122131,1.0,1.0,0.7222222089767456,1.0,1.899381160736084,0.0,0.1046742498874664,3.4143826961517334,0.6835445165634155,0.1058838963508606,1.0,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1609734743833542,-6.338189125061035
IJMNDTSCUAZHRX-UHFFFAOYSA-N,IJMNDTSCUAZHRX,Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)c(Br)c1,geom_drugs,True,batch5,-5.54600191116333,0.287983775138855,1.3617960214614868,2.606104850769043,2.849497079849243,0.8947383761405945,1.0,1.0,0.7894737124443054,0.0,2.3852760791778564,0.0,0.0199277158826589,2.6669504642486572,0.0,0.0427895598113536,0.7100897431373596,0.0,0.0,3.0,16.0,3.0,2.0,0.0,0.125484362244606,-5.54600191116333
IJMSRENJAYRLKG-UHFFFAOYSA-O,IJMSRENJAYRLKG,CC[NH+](Cc1ccncc1)Cc1ccc(Br)cc1,geom_drugs,True,batch5,-5.738072395324707,0.2981614768505096,1.6800750494003296,2.925499677658081,2.7390284538269043,0.9089032411575316,1.0,1.0,0.7777777910232544,0.0,2.2999870777130127,0.0,0.0537032410502433,4.13312292098999,0.0,0.1335265189409256,0.2683879733085632,0.0,0.0,7.0,26.0,1.0,0.0,0.0,0.1780952513217926,-5.738072395324707
IJOAATFMNIWUIY-RVDMUPIBSA-N,IJOAATFMNIWUIY,N#C/C(=C1\C(=O)Nc2ccccc21)c1nc2ccccc2s1,geom_drugs,True,batch5,-4.945502281188965,0.2108895927667617,5.39326286315918,6.190258979797363,2.225956916809082,0.9042580723762512,0.7813069820404053,0.6938678622245789,0.409090906381607,1.0,1.7766292095184326,0.0,0.0,5.4223480224609375,0.3339944779872894,0.0,0.5216013193130493,0.0,0.0,2.0,11.0,1.0,1.0,0.0240833330899477,0.2747646868228912,-4.945502281188965
IJOXGJILGLJTLE-UHFFFAOYSA-N,IJOXGJILGLJTLE,CC(=O)c1cccc(NC(=S)N2CCc3ccccc32)c1,geom_drugs,True,batch5,-5.09276819229126,0.2233133614063263,4.830001354217529,4.990804672241211,1.8366671800613403,0.9610609412193298,0.8891026377677917,0.7716982960700989,0.4761904776096344,1.0,1.8759503364562988,0.0,0.0,6.061161994934082,0.2942334711551666,0.0,0.6873216032981873,0.0,0.0,2.0,15.0,2.0,1.0,0.0,0.1607269942760467,-5.09276819229126
IJSGPQVTSQQXJG-UHFFFAOYSA-N,IJSGPQVTSQQXJG,Nc1ccccc1NC(=O)c1ccccc1N,geom_drugs,True,batch5,-5.410296440124512,0.3361721336841583,3.494313955307007,4.458697319030762,2.6080243587493896,0.7510250806808472,0.9027799963951112,0.6201061010360718,0.5882353186607361,1.0,1.8667417764663696,0.0,0.0,4.6285881996154785,0.2441044598817825,0.0,0.4265275299549103,0.0,0.0,3.0,11.0,3.0,3.0,0.2642500102519989,0.1528141498565673,-5.410296440124512
IJUUDWIVXGTXPF-UHFFFAOYSA-N,IJUUDWIVXGTXPF,O=[n+]1c2c(n([O-])c3cc(F)c(N4CCCC4)cc31)CCC2,geom_drugs,True,batch5,-5.853455066680908,0.2851704061031341,3.9346601963043217,3.356679916381836,1.7613718509674072,0.9022795557975768,1.0,1.0,0.5714285969734192,0.0,2.364455461502075,0.0,0.0198148544877767,6.155312538146973,0.3387126624584198,0.1758972406387329,0.1693654060363769,0.0,0.0,5.0,21.0,1.0,1.0,0.0,0.1453845649957656,-5.853455066680908
IJXWVMXFQBODTA-UHFFFAOYSA-N,IJXWVMXFQBODTA,O=C(NCc1ccccn1)Nc1ccccc1Cl,geom_drugs,True,batch5,-5.645476341247559,0.334764689207077,1.033448338508606,2.598355770111084,2.681914806365967,0.809863805770874,1.0,1.0,0.8888888955116272,0.0,2.359157085418701,0.0,0.0213489439338445,3.0475733280181885,0.0,0.0429466180503368,0.2938256561756134,0.0,0.0,1.0,17.0,4.0,2.0,0.0,0.1764661520719528,-5.645476341247559
IKCYMCOYETZOGF-UHFFFAOYSA-N,IKCYMCOYETZOGF,CCc1c(C)nc(N)nc1OCC(F)(F)C(F)F,geom_drugs,True,batch5,-5.4687395095825195,0.3078700602054596,3.237044095993042,2.3607609272003174,1.7079706192016602,0.7779784798622131,0.8664321303367615,0.7490277290344238,0.6666666865348816,1.0,1.7714664936065674,0.0,0.0051853563636541,1.931689739227295,0.0,0.0077523137442767,0.7846328020095825,1.0,0.3082054555416107,7.0,13.0,2.0,2.0,0.0085833333432674,0.1778606474399566,-5.4687395095825195
IKOASUBKEHYLLI-UHFFFAOYSA-N,IKOASUBKEHYLLI,CC(C)c1ccc(C2NC(=O)c3ccccc3O2)cc1,geom_drugs,True,batch5,-6.5907440185546875,0.2658315300941467,2.446263313293457,3.764833450317383,2.2598934173583984,0.9034838676452636,1.0,1.0,0.699999988079071,1.0,2.030992031097412,0.0,0.0,4.962275981903076,0.4397126138210296,0.0,0.6078889966011047,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.1938617676496505,-6.5907440185546875
ILADSIHUJQBNCC-UHFFFAOYSA-N,ILADSIHUJQBNCC,CCCCCc1nc2ccccc2c(=O)n1N,geom_drugs,True,batch5,-6.498734951019287,0.3297454118728637,0.8197817802429199,2.316580295562744,2.837400197982788,0.8034121990203857,1.0,1.0,0.8823529481887817,0.0,2.118138074874878,0.0,0.0,1.7279421091079712,0.4265105724334717,0.0,0.6210137009620667,0.0,0.0,5.0,21.0,4.0,1.0,0.0151666663587093,0.1436675935983657,-6.498734951019287
ILAQHXQAWFUOFT-UHFFFAOYSA-N,ILAQHXQAWFUOFT,Cc1ccc(CCC(=O)Nc2cc(Cl)ccc2Cl)o1,geom_drugs,True,batch5,-4.855936527252197,0.2798645198345184,2.851499080657959,3.8866970539093018,1.8473538160324097,0.8925304412841797,1.0,0.8973469734191895,0.6315789222717285,0.0,2.272536039352417,0.0,0.0,4.220489025115967,0.1756680011749267,0.0,0.2574792802333832,0.0,0.0,3.0,18.0,3.0,1.0,0.0,0.1485456824302673,-4.855936527252197
ILBOKJSDNPPQBF-UHFFFAOYSA-N,ILBOKJSDNPPQBF,c1ccc(-c2ccccc2OCCN2CCCC2)cc1,geom_drugs,True,batch5,-4.594622611999512,0.2306337207555771,4.233219146728516,3.596513032913208,0.7625645399093628,0.9566738605499268,0.8754252195358276,0.8195165395736694,0.5,1.0,2.043299913406372,0.0,0.0220882110297679,5.897676944732666,0.4286731779575348,0.1362387984991073,0.3950299918651581,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1426684409379959,-4.594622611999512
ILFORBNGCZVANP-VIZOYTHASA-N,ILFORBNGCZVANP,C=CCc1cccc(/C=N/n2cnnc2)c1O,geom_drugs,True,batch5,-5.523346900939941,0.3740709125995636,1.7640398740768433,2.8617119789123535,3.1032862663269043,0.7465806603431702,1.0,0.9711086750030518,0.7058823704719543,0.0,2.315991163253784,0.0,0.0,2.757521867752075,0.3433620035648346,0.0,0.2737545073032379,1.0,0.7052534222602844,6.0,19.0,2.0,1.0,0.0219999998807907,0.1971054375171661,-5.523346900939941
ILHDGLYFFGKJQU-UHFFFAOYSA-N,ILHDGLYFFGKJQU,Cc1ccc(O)c(NC(=O)c2cc(C)no2)c1,geom_drugs,True,batch5,-5.367058277130127,0.3840175271034241,0.5439501404762268,1.8238441944122312,3.151831865310669,0.7342222332954407,1.0,0.9151530861854552,0.9411764740943908,0.0,2.378572463989258,0.0,0.0,1.6658998727798462,0.4104418158531189,0.0,0.7658130526542664,0.0,0.0,4.0,14.0,5.0,3.0,0.2560000121593475,0.1503898799419403,-5.367058277130127
IMOBXWWNOZJNSF-UHFFFAOYSA-N,IMOBXWWNOZJNSF,Cc1nc(C)c(Oc2cccc(C(F)(F)F)c2)c(=O)[nH]1,geom_drugs,True,batch5,-6.214691638946533,0.3154163360595703,2.0056984424591064,3.273524761199951,2.597484827041626,0.8245447874069214,1.0,1.0,0.800000011920929,0.0,2.1985349655151367,0.0,0.0004220046394038,6.487790584564209,0.2098655998706817,0.0125887086614966,0.5465844869613647,0.0,0.0,6.0,21.0,4.0,2.0,0.0,0.1118373796343803,-6.214691638946533
IMSSROKUHAOUJS-UHFFFAOYSA-N,IMSSROKUHAOUJS,C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C,geom_drugs,True,batch5,-4.914289951324463,0.250688761472702,4.027815818786621,4.307265281677246,1.337144136428833,1.1051756143569946,1.0,1.0,0.6086956262588501,0.0,2.174595832824707,0.0,0.0,7.608092784881592,0.5497865080833435,0.0,0.5251043438911438,0.0,0.0,8.0,25.0,1.0,1.0,0.0,0.1345843076705932,-4.914289951324463
IMVLRNUNYNDBNM-UHFFFAOYSA-N,IMVLRNUNYNDBNM,CCCCNC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch5,-4.262092113494873,0.258685439825058,4.221762180328369,4.948164463043213,1.7532742023468018,0.9643584489822388,0.9928765296936036,0.8495286703109741,0.4761904776096344,0.0,2.1142730712890625,0.0,0.0,3.810030460357666,0.3566223680973053,0.0,0.1122641712427139,0.0,0.0,8.0,18.0,2.0,1.0,0.0,0.1364744305610656,-4.262092113494873
INHBFXCOHCERSN-UHFFFAOYSA-N,INHBFXCOHCERSN,Cc1ccsc1CNS(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch5,-5.066746711730957,0.3120420575141907,2.873155117034912,1.902737617492676,1.4115921258926392,0.8295053839683533,1.0,0.8973469734191895,0.7777777910232544,0.0,2.186087131500244,0.0,0.0,2.8399996757507324,0.6058996319770813,0.0,0.6278821229934692,0.0,0.0,12.0,17.0,3.0,0.0,0.0,0.1470890641212463,-5.066746711730957
INLRPEBZJVOPAX-UHFFFAOYSA-N,INLRPEBZJVOPAX,S=C(Nc1ccccc1Cl)NC1CCCCCC1,geom_drugs,True,batch5,-6.247272491455078,0.2700746357440948,1.93177330493927,3.2378885746002197,2.5698702335357666,0.9216344356536864,1.0,1.0,0.7777777910232544,0.0,2.262892007827759,0.0,0.0,3.055076837539673,0.0,0.0,0.327487051486969,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.4416325390338897,-6.247272491455078
INPMKGYYZKWCDW-UHFFFAOYSA-N,INPMKGYYZKWCDW,CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1cccn1C,geom_drugs,True,batch5,-5.277598857879639,0.2063888311386108,5.73415470123291,6.029043674468994,1.1767334938049316,1.2300788164138794,0.9054374098777772,0.8235852122306824,0.3333333432674408,2.0,1.6036970615386963,0.0,0.0,4.695366859436035,0.4707207083702087,0.0,0.9659593105316162,0.0,0.0,2.0,17.0,1.0,2.0,0.0,0.6880220770835876,-5.277598857879639
INQVDHLYPDIHJN-UHFFFAOYSA-N,INQVDHLYPDIHJN,O=c1[nH]c2c(s1)C(c1ccc(O)cc1)C1C3CCC(C3)C1S2,geom_drugs,True,batch5,-4.033820629119873,0.1956492960453033,5.10730504989624,5.052921772003174,0.4676084220409393,1.0008314847946167,0.7279017567634583,0.6460495591163635,0.3636363744735718,0.0,2.3078904151916504,0.0,0.017877047881484,5.376618385314941,0.7600578665733337,0.058436132967472,0.9413365721702576,0.0,0.0,2.0,12.0,1.0,2.0,0.0,0.1425713002681732,-4.033820629119873
INVDVNVYLCEPSF-VGOFMYFVSA-N,INVDVNVYLCEPSF,NC(=S)N/N=C/c1c(O)ccc2ccccc12,geom_drugs,True,batch5,-5.9641642570495605,0.3578113913536072,2.677323818206787,3.7232205867767334,2.897592544555664,0.7543225884437561,1.0,0.9929835200309752,0.7647058963775635,1.0,1.817387104034424,0.0,0.0,5.228475093841553,0.3024615943431854,0.0,0.9670663475990297,0.0,0.0,5.0,18.0,2.0,1.0,0.0886666700243949,0.1649806052446365,-5.9641642570495605
INVFMJKFELVUKU-UHFFFAOYSA-O,INVFMJKFELVUKU,CC1CC[NH+](CCOc2cccc(Br)c2)CC1,geom_drugs,True,batch5,-4.435141086578369,0.3026614487171173,2.8400113582611084,3.855646848678589,1.853772521018982,0.8973190188407898,1.0,1.0,0.7058823704719543,0.0,2.3013803958892822,0.0,0.0546973682940006,2.4315409660339355,0.0709748715162277,0.1267979890108108,1.0,0.0,0.0,6.0,26.0,2.0,1.0,0.0,0.1218107491731643,-4.435141086578369
INVSRAALTRUHNT-UHFFFAOYSA-N,INVSRAALTRUHNT,COc1ccc(-n2c(C)n[nH]c2=O)cc1OC,geom_drugs,True,batch5,-6.562532901763916,0.3845669329166412,2.199964761734009,3.469489336013794,2.6580517292022705,0.7429103851318359,1.0,0.8195165395736694,0.7647058963775635,0.0,2.2482430934906006,0.0,0.0167371202260255,1.1846342086791992,0.7395836710929871,0.0462034195661544,1.0,1.0,0.552649974822998,6.0,15.0,4.0,0.0,0.1015555560588836,0.1680827736854553,-6.562532901763916
INZGNOVGLTWDNO-UHFFFAOYSA-N,INZGNOVGLTWDNO,Cc1ccc(C)c(NC(=O)N2CCc3ccccc3C2)c1,geom_drugs,True,batch5,-6.030370712280273,0.2689366340637207,1.5214389562606812,2.9050018787384033,2.772178888320923,0.9712688326835632,1.0,1.0,0.8095238208770752,0.0,2.288116216659546,0.0,0.0213074088096618,3.2677245140075684,0.0,0.0426637083292007,0.2694412767887115,0.0,0.0,3.0,26.0,3.0,1.0,0.0,0.1774900108575821,-6.030370712280273
IOFZOIJTWGFFDU-UHFFFAOYSA-N,IOFZOIJTWGFFDU,Cc1cc(Br)cnc1NC(=S)Nc1ccc(F)cc1F,geom_drugs,True,batch5,-5.42946720123291,0.2708903849124908,2.22967267036438,3.4088544845581055,2.776869535446167,0.8899211287498474,1.0,0.9224947094917296,0.699999988079071,1.0,2.022103786468506,0.0,0.0,3.392094373703003,0.0,0.0,0.2813067436218261,0.0,0.0,3.0,16.0,3.0,2.0,0.0,0.1502766907215118,-5.42946720123291
IOIVLBZDAAGTPX-JTQLQIEISA-N,IOIVLBZDAAGTPX,CSC[C@@H]1NC(=S)N(c2ccc(C)cc2)C1=O,geom_drugs,True,batch5,-6.486108303070068,0.3109587728977203,0.6073341965675354,1.8642204999923704,3.141354560852051,0.8312258124351501,1.0,1.0,0.9411764740943908,0.0,2.1170120239257812,0.0,0.0,1.5151351690292358,0.6436436772346497,0.0,0.7784016728401184,1.0,0.5292811989784241,7.0,19.0,3.0,1.0,0.0,0.1797534674406051,-6.486108303070068
IOPNPSITAMJKFR-UHFFFAOYSA-N,IOPNPSITAMJKFR,CCOC(=O)CCCc1c[nH]c2ccccc12,geom_drugs,True,batch5,-5.666637897491455,0.3246291279792785,1.5310543775558472,3.056647300720215,2.3800108432769775,0.8078279495239258,1.0,1.0,1.0,1.0,1.944426655769348,0.0,0.0178615823388099,2.2658984661102295,0.1379252225160598,0.0444309301674366,1.0,0.0,0.0,9.0,27.0,3.0,2.0,0.0,0.1882850527763366,-5.666637897491455
IPASUAYDNZLYOE-UHFFFAOYSA-N,IPASUAYDNZLYOE,CC[N+](C)(CC)CCC(c1ccccc1)C1CCCCC1,geom_drugs,True,batch5,-4.201307773590088,0.2502000331878662,4.3196516036987305,4.799665451049805,1.2555872201919556,1.1575340032577517,1.0,1.0,0.4761904776096344,0.0,2.297508955001831,0.0,0.0,4.854145050048828,0.5780463814735413,0.0,1.0,0.0,0.0,5.0,25.0,0.0,1.0,0.0,0.1304361969232559,-4.201307773590088
IPDZZZRJXXXVQA-UHFFFAOYSA-N,IPDZZZRJXXXVQA,CC(C)CNC(=S)NC(=O)c1ccc(F)cc1,geom_drugs,True,batch5,-4.058070659637451,0.3210933208465576,2.634406089782715,4.082993030548096,2.2434091567993164,0.8157419562339783,1.0,0.8495286703109741,0.7058823704719543,0.0,2.209230661392212,0.0,0.0,4.509150505065918,0.1463908553123474,0.0,0.7872093319892883,0.0,0.0,7.0,18.0,3.0,1.0,0.0,0.3949107527732849,-4.058070659637451
IPEXHQGMTHOKQV-UHFFFAOYSA-O,IPEXHQGMTHOKQV,O=c1[nH]ccc2cc(OC3CC[NH2+]CC3)ccc12,geom_drugs,True,batch5,-6.468205451965332,0.3279772102832794,1.108245015144348,1.297052264213562,2.9533042907714844,0.8174050450325012,1.0,1.0,0.8333333134651184,0.0,2.15769624710083,0.0,0.0178064405918121,5.6028947830200195,0.0,0.1508345007896423,0.8217220306396484,0.0,0.0,3.0,25.0,2.0,2.0,0.0,0.1548166275024414,-6.468205451965332
IPKOCZSDVPANMQ-UHFFFAOYSA-N,IPKOCZSDVPANMQ,CC1(C)Cc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)CS1,geom_drugs,True,batch5,-5.193051338195801,0.2027793973684311,5.038935661315918,5.226489543914795,0.8878002762794495,0.961462378501892,0.807250440120697,0.7457547783851624,0.4285714328289032,1.0,1.8263583183288576,0.0,0.0,5.9006876945495605,0.4255643784999847,0.0,0.3938096463680267,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.1301165223121643,-5.193051338195801
IPSDXOMLCSYKAU-VIZOYTHASA-N,IPSDXOMLCSYKAU,CC1(C(=O)N/N=C/c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch5,-5.236205101013184,0.3158627450466156,1.5000921487808228,3.0902113914489746,2.4459095001220703,0.8235698938369751,1.0,0.9192217588424684,0.7647058963775635,0.0,2.3141884803771973,0.0,0.0,3.4349324703216553,0.4898327589035034,0.0,0.7074326872825623,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1667478233575821,-5.236205101013184
IPTMCYMCEZIYCR-MHWRWJLKSA-N,IPTMCYMCEZIYCR,CN(C)c1cccc2c(/C=N/O)ccc(N(C)C)c12,geom_drugs,True,batch5,-3.49129319190979,0.1874370872974395,5.387935161590576,5.782405376434326,1.1713125705718994,0.9031111001968384,0.5899869799613953,0.4466391503810882,0.3684210479259491,0.0,2.2684285640716553,0.0,0.0310637522488832,0.5395495295524597,0.9538170099258424,0.182279422879219,1.0,0.0,0.0,1.0,8.0,2.0,1.0,0.0,0.1718063950538635,-3.49129319190979
IPWVAKCJPRPQBU-UHFFFAOYSA-N,IPWVAKCJPRPQBU,Cc1cccc(C)c1NC(=O)C(C)N1CCCCC1,geom_drugs,True,batch5,-6.181601524353027,0.2591195404529571,1.8823156356811523,3.490917921066284,2.488962411880493,0.9542652368545532,1.0,1.0,0.7894737124443054,1.0,2.064874172210694,0.0,0.0151615450158715,5.53914737701416,0.0584187172353267,0.1190819516777992,0.7839406728744507,0.0,0.0,8.0,25.0,3.0,1.0,0.0,0.1591402143239975,-6.181601524353027
IQDVKVLWEDDQDK-UHFFFAOYSA-O,IQDVKVLWEDDQDK,Cc1cc(C)nc(SCC[NH+]2CCOCC2)n1,geom_drugs,True,batch5,-4.008742809295654,0.3540603518486023,2.2469701766967773,1.7267969846725464,2.7060887813568115,0.8650322556495667,1.0,0.9014156460762024,0.7058823704719543,0.0,2.250307559967041,0.0,0.137938767671585,3.2099456787109375,0.6209409832954407,0.1379421651363372,0.780427873134613,0.0,0.0,7.0,20.0,3.0,1.0,0.0,0.1311782002449035,-4.008742809295654
IQEGGKBPMHGYIP-UHFFFAOYSA-N,IQEGGKBPMHGYIP,O=C(Nc1nccs1)C(Br)C(Br)c1ccccc1,geom_drugs,True,batch5,-5.59125280380249,0.2820706367492676,1.3809452056884766,2.6078743934631348,3.30403995513916,0.8869963884353638,1.0,1.0,0.7222222089767456,0.0,2.1059792041778564,0.0,0.0,3.641932010650635,0.0,0.0,0.3857974112033844,0.0,0.0,2.0,16.0,2.0,0.0,0.0,0.1653321385383606,-5.59125280380249
IQHYCZKIFIHTAI-UHFFFAOYSA-N,IQHYCZKIFIHTAI,O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1,geom_drugs,True,batch5,-7.331303596496582,0.3187130689620971,1.0461094379425049,1.250428318977356,2.7971012592315674,0.8531326055526733,1.0,0.94516521692276,0.7368420958518982,0.0,2.169994592666626,0.0,0.0456868857145309,3.033987045288086,0.0067352829501032,0.0920055210590362,0.240101009607315,0.0,0.0,7.0,17.0,4.0,0.0,0.0,0.1709264367818832,-7.331303596496582
IQKRPCXQIIDAJK-UHFFFAOYSA-N,IQKRPCXQIIDAJK,O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCO1,geom_drugs,True,batch5,-5.213286399841309,0.3255400657653808,0.8054526448249817,1.229511857032776,3.0116498470306396,0.809319019317627,1.0,0.8811323046684265,0.8333333134651184,0.0,2.1878063678741455,0.0,0.0,2.22019624710083,0.7276180386543274,0.0,0.1121545359492302,1.0,0.4795862436294555,7.0,15.0,4.0,1.0,0.0,0.1333998441696167,-5.213286399841309
IQKWPRZGBRIJPA-UHFFFAOYSA-N,IQKWPRZGBRIJPA,C=CCNC(=S)N(C1CCCCC1)C1CCCCC1,geom_drugs,True,batch5,-2.2860918045043945,0.2026409357786178,4.180370330810547,4.912940979003906,1.84253191947937,1.035727620124817,0.8387939929962158,0.6022999882698059,0.4210526347160339,1.0,1.9318149089813232,0.0,0.0,3.9317688941955566,0.0,0.0,0.7196006774902344,0.0,0.0,6.0,14.0,2.0,0.0,0.0,0.1555153727531433,-2.2860918045043945
IREIAQOBAHYIFK-UHFFFAOYSA-N,IREIAQOBAHYIFK,Cc1[nH]nc2c1C(c1ccoc1)C(C#N)=C(N)O2,geom_drugs,True,batch5,-4.386613845825195,0.3576667010784149,3.955261707305908,3.1800050735473633,1.506625056266785,0.7435699105262756,0.92465478181839,0.7198113203048706,0.6111111044883728,0.0,2.1168406009674072,0.0,0.0,2.498392105102539,0.5068999528884888,0.0,0.8000547885894775,0.0,0.0,4.0,13.0,3.0,3.0,0.340499997138977,0.326121985912323,-4.386613845825195
IRFSBSIQCXQMPJ-UHFFFAOYSA-N,IRFSBSIQCXQMPJ,Cc1cc(C)c(C2=NOC(O)(C(F)(F)F)C2)c(=O)[nH]1,geom_drugs,True,batch5,-6.671790599822998,0.3402985632419586,1.1665436029434204,1.2925336360931396,3.097781181335449,0.7823082208633423,1.0,1.0,0.9473684430122375,1.0,1.9095194339752195,0.0,0.010534644126892,3.2429754734039307,0.650156557559967,0.0105395093560218,0.4202183187007904,0.0,0.0,7.0,21.0,5.0,3.0,0.2446666657924652,0.1513365358114242,-6.671790599822998
IRGKVHGXRKWNMU-UHFFFAOYSA-N,IRGKVHGXRKWNMU,Cc1cc(C)c(NC(=O)NC(=O)C(Cl)(Cl)Cl)c(C)c1,geom_drugs,True,batch5,-5.409940242767334,0.2731376886367798,2.151975154876709,2.171281576156616,2.591103792190552,0.9315268993377686,1.0,1.0,0.6842105388641357,1.0,1.8802475929260256,0.0,0.0349957942962646,2.5270214080810547,0.4802033901214599,0.0391912311315536,0.7490600943565369,0.0,0.0,10.0,20.0,3.0,1.0,0.0,0.1535344272851944,-5.409940242767334
IRLHKGYCUHZXCT-UHFFFAOYSA-N,IRLHKGYCUHZXCT,C=CC(C)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch5,-4.853475093841553,0.3651635944843292,2.8451852798461914,2.0828988552093506,2.171598196029663,0.7695484161376953,1.0,0.8746764659881592,0.7647058963775635,0.0,2.185753583908081,0.0,0.0212889220565557,4.876016616821289,0.682235062122345,0.0429675243794918,0.5711179375648499,0.0,0.0,4.0,16.0,4.0,1.0,0.1408888846635818,0.246332898736,-4.853475093841553
IRPLZCJSJQNZNK-UHFFFAOYSA-N,IRPLZCJSJQNZNK,Clc1ccc(-c2nc3ccccn3c2CN2CCCCC2)cc1,geom_drugs,True,batch5,-5.017139911651611,0.2662466466426849,3.694446563720703,4.132184028625488,1.364296555519104,1.0666953325271606,1.0,0.8811323046684265,0.52173912525177,1.0,1.8564367294311523,0.0,0.0548119582235813,4.907864570617676,0.4801430106163025,0.1136483028531074,1.0,0.0,0.0,6.0,15.0,2.0,1.0,0.0,0.1829770505428314,-5.017139911651611
IRPVWJATQJJTSH-UHFFFAOYSA-O,IRPVWJATQJJTSH,CC1CC[NH+](CC(=O)N2c3ccccc3CC2C)CC1,geom_drugs,True,batch5,-6.901302337646484,0.2661493122577667,0.6831541657447815,2.116532325744629,3.2584452629089355,0.990164875984192,1.0,1.0,0.8999999761581421,0.0,2.2493913173675537,0.0,0.0207983683794736,3.769961357116699,0.0,0.0451159439980983,0.6811589598655701,0.0,0.0,7.0,31.0,3.0,2.0,0.0,0.2215919345617294,-6.901302337646484
IRYKSGZUIMVJJV-UHFFFAOYSA-N,IRYKSGZUIMVJJV,CC(Sc1ccccc1)C(=O)NN=C1CCCC1,geom_drugs,True,batch5,-4.41239070892334,0.2821058332920074,0.808399498462677,2.2442193031311035,3.2847745418548584,0.8869103789329529,1.0,0.8973469734191895,0.7222222089767456,0.0,2.369493246078491,0.0,0.0,1.642987847328186,0.4113595485687256,0.0,0.5641973614692688,0.0,0.0,8.0,18.0,3.0,0.0,0.0,0.2482887506484985,-4.41239070892334
ISMYNYDNYPBBDJ-UHFFFAOYSA-O,ISMYNYDNYPBBDJ,C[NH+]1CCC(OC(=O)c2ccc(Br)cc2)CC1,geom_drugs,True,batch5,-5.490429878234863,0.314466118812561,0.2500381469726562,1.7652045488357544,3.346088171005249,0.846709668636322,1.0,1.0,0.8823529481887817,0.0,2.208380699157715,0.0,0.0283359494060277,1.1177940368652344,0.8080287575721741,0.0837659537792205,1.0,1.0,0.831445038318634,7.0,24.0,3.0,2.0,0.0,0.1380561292171478,-5.490429878234863
ITAAOLAOFMHPDF-UHFFFAOYSA-O,ITAAOLAOFMHPDF,CC(C)[NH2+]C(C)C(=O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.824804306030273,0.307828426361084,1.8099108934402464,1.52022385597229,2.373100757598877,0.9482150673866272,1.0,1.0,0.8888888955116272,0.0,2.2631072998046875,0.0,0.0984745994210243,3.29195499420166,0.6910265684127808,0.0986829847097396,0.9704103469848632,0.0,0.0,14.0,31.0,2.0,1.0,0.0,0.1448864489793777,-6.824804306030273
ITBWEEFHDUKMRY-UVTDQMKNSA-N,ITBWEEFHDUKMRY,C/C(=N/NS(C)(=O)=O)c1ccc2ccccc2c1,geom_drugs,True,batch5,-6.732378959655762,0.3011565506458282,2.651132583618164,2.6410446166992188,3.2428953647613525,0.8309103846549988,1.0,1.0,0.6666666865348816,1.0,1.9855469465255735,0.0,0.0,6.5610809326171875,0.2960089147090912,0.0,0.2274781912565231,0.0,0.0,4.0,21.0,0.0,0.0,0.0,0.1597998887300491,-6.732378959655762
ITCOBCCPEGDMTL-UHFFFAOYSA-N,ITCOBCCPEGDMTL,Cc1cccc(NC(=O)Nc2cccnc2)c1C,geom_drugs,True,batch5,-5.754206657409668,0.3182457089424133,2.950486660003662,4.3398847579956055,2.2650184631347656,0.8146809935569763,1.0,0.8973469734191895,0.6666666865348816,1.0,1.8729757070541384,0.0,0.0142828729003667,4.482880592346191,0.2108841687440872,0.0431056506931781,0.659152090549469,0.0,0.0,4.0,18.0,3.0,0.0,0.0,0.1245161667466163,-5.754206657409668
ITJLBJMAHXESLV-UHFFFAOYSA-N,ITJLBJMAHXESLV,CCOC(=O)c1sc(-c2ccc(F)cc2)cc1N,geom_drugs,True,batch5,-5.6988019943237305,0.3207177817821502,1.7389686107635498,2.9319543838500977,2.8903770446777344,0.8051612973213196,1.0,0.918005645275116,0.7222222089767456,1.0,1.910335659980774,0.0,0.0049528377130627,5.688610076904297,0.1762127429246902,0.0465908013284206,0.5178436040878296,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1286548525094986,-5.6988019943237305
ITMBTJQIAIYUHZ-UHFFFAOYSA-N,ITMBTJQIAIYUHZ,O=C(NCCc1cccs1)c1ccc(Cl)cc1,geom_drugs,True,batch5,-5.605494976043701,0.3219166994094848,1.656746506690979,3.2243423461914062,2.4841723442077637,0.8145376443862915,1.0,0.9711086750030518,0.7647058963775635,0.0,2.1901843547821045,0.0,0.0,3.446129322052002,0.0,0.0,0.6854044198989868,0.0,0.0,3.0,18.0,2.0,0.0,0.0,0.1341708749532699,-5.605494976043701
ITNORDBLOBPAOO-UHFFFAOYSA-N,ITNORDBLOBPAOO,Cc1ccnc(NC(=O)c2ccc3c(c2)OCO3)c1,geom_drugs,True,batch5,-5.312891006469727,0.3267436027526855,3.766859531402588,4.991740703582764,2.0849649906158447,0.798939049243927,0.9749765992164612,0.7198113203048706,0.6315789222717285,0.0,2.159357786178589,0.0,0.0,5.020800590515137,0.1538416147232055,0.0,0.7649633884429932,0.0,0.0,3.0,13.0,4.0,2.0,0.006000000052154,0.1358827799558639,-5.312891006469727
IUBYVTZBUZYMMG-FMIVXFBMSA-N,IUBYVTZBUZYMMG,CC(C)(C)/C(O)=C(/C#N)c1nc2ccccc2[nH]1,geom_drugs,True,batch5,-6.630083084106445,0.3073353469371795,1.5958515405654907,2.989107847213745,3.0363495349884033,0.8213333487510681,1.0,1.0,0.8333333134651184,1.0,2.005316972732544,0.0,0.0,4.089878559112549,0.0,0.0,0.6212101578712463,0.0,0.0,9.0,22.0,4.0,1.0,0.2116666734218597,0.1692284643650055,-6.630083084106445
IUNLCUDOBQNPRG-UHFFFAOYSA-N,IUNLCUDOBQNPRG,Cc1ccc(-n2cc(C(=O)O)c(=O)cc2C)c(C)c1,geom_drugs,True,batch5,-4.423383712768555,0.2632522284984588,3.7273216247558594,3.152486801147461,1.39932119846344,0.8538781404495239,0.8233844041824341,0.5682191252708435,0.5789473652839661,0.0,2.276615858078003,0.0,0.0214554388076066,2.79722261428833,0.0,0.0446870066225528,0.6818352341651917,0.0,0.0,4.0,9.0,4.0,2.0,0.0,0.1288994252681732,-4.423383712768555
IUVJYPIQEVMIHY-UHFFFAOYSA-N,IUVJYPIQEVMIHY,Cc1nn(C)cc1CNC(=O)c1ccccc1Br,geom_drugs,True,batch5,-6.016714096069336,0.2979832887649536,1.4300061464309692,1.0284751653671265,2.6042442321777344,0.8534480333328247,1.0,1.0,0.7777777910232544,0.0,2.290926933288574,0.0,0.0,1.6406490802764893,0.4671202003955841,0.0,0.7648152112960815,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.2417449504137039,-6.016714096069336
IVCIQZKVLKGZAG-UHFFFAOYSA-N,IVCIQZKVLKGZAG,COc1ccc(-c2c3c([nH]c(=S)c2C#N)CCC3)cc1,geom_drugs,True,batch5,-3.203709840774536,0.1690091043710708,5.432185649871826,6.296103477478027,2.121490716934204,0.9029104113578796,0.6119086742401123,0.5244695544242859,0.3000000119209289,1.0,1.7895123958587646,0.0,0.0,4.659322261810303,0.4517994821071625,0.0,1.0,0.0,0.0,2.0,10.0,1.0,1.0,0.0,0.153264582157135,-3.203709840774536
IVSBFRVZTXHJLR-UHFFFAOYSA-N,IVSBFRVZTXHJLR,O=C(O)c1ccccc1C(=O)Nc1nccs1,geom_drugs,True,batch5,-3.96767783164978,0.3260673582553863,4.073433876037598,2.934091329574585,0.9030776619911194,0.7166738510131836,0.7130983471870422,0.4206956624984741,0.529411792755127,0.0,2.133148670196533,0.0,0.0,2.813415765762329,0.6976212859153748,0.0,0.3031932115554809,1.0,0.8296863436698914,4.0,7.0,3.0,1.0,0.192900002002716,0.1764681041240692,-3.96767783164978
IVUYPDJEKVUQJW-UHFFFAOYSA-O,IVUYPDJEKVUQJW,COc1ccc(CC[NH2+]C2CCCCC2)cc1,geom_drugs,True,batch5,-5.630899429321289,0.2909548282623291,1.8623725175857544,3.358659267425537,2.897986650466919,0.8842150568962097,1.0,1.0,0.7058823704719543,0.0,2.1306071281433105,0.0,0.0171815752983093,5.295450687408447,0.0,0.1029983609914779,0.6539123058319092,0.0,0.0,0.0,22.0,2.0,1.0,0.0,0.1252517849206924,-5.630899429321289
IVYDVHNGOCPYNY-UHFFFAOYSA-N,IVYDVHNGOCPYNY,O=C(NCCc1ccc(Cl)cc1)c1ccc(Br)s1,geom_drugs,True,batch5,-5.0065717697143555,0.2832111120223999,1.7325072288513184,1.2865900993347168,2.043705940246582,0.8842437267303467,1.0,0.94516521692276,0.7222222089767456,0.0,2.3971853256225586,0.0,0.0,1.64729642868042,0.4153400957584381,0.0,0.6686789989471436,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1300387382507324,-5.0065717697143555
IWAOAHRHJXBSFV-UHFFFAOYSA-N,IWAOAHRHJXBSFV,O=C(NCCc1ccccc1)c1cccnc1,geom_drugs,True,batch5,-5.498656272888184,0.3398273289203644,1.527918577194214,2.529006004333496,3.161722421646118,0.7768315672874451,1.0,1.0,0.7647058963775635,1.0,2.0699291229248047,0.0,0.0,3.748245477676392,0.0,0.0,0.6372625827789307,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1912845820188522,-5.498656272888184
IWAWRYANWFZJJK-UHFFFAOYSA-N,IWAWRYANWFZJJK,CCn1nc(NC(C)=O)c2cc3ccc(C)cc3nc21,geom_drugs,True,batch5,-7.047478199005127,0.2749137878417969,2.6625771522521973,1.9038463830947876,2.3708953857421875,0.8802580833435059,1.0,0.9929835200309752,0.699999988079071,1.0,1.9382847547531128,0.0,0.0,6.161642074584961,0.4930068254470825,0.0,0.3191752135753631,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.1468464434146881,-7.047478199005127
IWDRPROVRNBDOE-UHFFFAOYSA-N,IWDRPROVRNBDOE,O=C(CCl)Nc1c2c(nn1-c1ccccc1)CSC2,geom_drugs,True,batch5,-5.58325719833374,0.2430997788906097,3.7016842365264897,4.288628101348877,1.6163630485534668,0.8649749159812927,0.8443340063095093,0.5463443398475647,0.5263158082962036,1.0,1.761081576347351,0.0,0.0,5.546180725097656,0.254313588142395,0.0,0.2325104922056198,0.0,0.0,3.0,10.0,3.0,1.0,0.0,0.1451491564512252,-5.58325719833374
IWJHTJIPZVWGEN-UHFFFAOYSA-N,IWJHTJIPZVWGEN,N#CCC(=O)NN1c2ccccc2CCc2ccccc21,geom_drugs,True,batch5,-4.875340461730957,0.2069578915834427,4.7090606689453125,5.191212177276611,1.20747971534729,0.92094624042511,0.7867400050163269,0.520400881767273,0.4761904776096344,1.0,1.9119716882705688,0.0,0.0,3.246089458465576,0.486956775188446,0.0,0.4964137971401214,0.0,0.0,2.0,8.0,4.0,0.0,0.0,0.3765075802803039,-4.875340461730957
IWPUKSUJFMMOBD-UHFFFAOYSA-N,IWPUKSUJFMMOBD,O=C(Cc1ccc(Cl)cc1)NC1CCCCCC1,geom_drugs,True,batch5,-5.814822196960449,0.2645284533500671,1.9658136367797852,2.937276601791382,3.1585497856140137,0.9072974920272828,1.0,1.0,0.7222222089767456,1.0,1.913475513458252,0.0,0.0,3.266796588897705,0.0,0.0,0.1300314217805862,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.2242200374603271,-5.814822196960449
IWQXWHVHRFCOLH-UHFFFAOYSA-N,IWQXWHVHRFCOLH,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1,geom_drugs,True,batch5,-5.465718746185303,0.2591457068920135,2.5596492290496826,2.0629868507385254,1.9383399486541748,0.9249318838119508,1.0,0.9711086750030518,0.6499999761581421,1.0,1.9357012510299685,0.0,0.0,3.75927734375,0.5793744921684265,0.0,0.1529673486948013,0.0,0.0,7.0,19.0,2.0,0.0,0.0,0.1360862851142883,-5.465718746185303
IWRSCICQEMDWGE-UHFFFAOYSA-N,IWRSCICQEMDWGE,CCC(=O)NC1=C(C#N)C2(CCCC2)Cc2ccccc21,geom_drugs,True,batch5,-6.123932361602783,0.2481885105371475,3.781451940536499,4.383631229400635,1.7064611911773682,0.979211449623108,1.0,1.0,0.5714285969734192,1.0,1.7432886362075806,0.0,0.0,6.70469856262207,0.0,0.0,0.1537885814905166,0.0,0.0,6.0,21.0,1.0,1.0,0.0,0.3114467859268188,-6.123932361602783
IXDLBYOPNKDXGO-UHFFFAOYSA-N,IXDLBYOPNKDXGO,CSc1c(C(N)=O)c(-c2ccccc2)nn1C,geom_drugs,True,batch5,-6.394344329833984,0.3316336870193481,2.674552202224731,3.7648472785949703,2.0176591873168945,0.787412166595459,1.0,0.86733478307724,0.8235294222831726,1.0,1.790203332901001,0.0,0.0,4.404922008514404,0.2614487409591675,0.0,0.7076683640480042,0.0,0.0,6.0,15.0,4.0,1.0,0.0151666663587093,0.2694052457809448,-6.394344329833984
IXKIWQWSMGNQBA-UHFFFAOYSA-N,IXKIWQWSMGNQBA,Cc1ccc(C(=O)NCCc2ccncc2)cc1,geom_drugs,True,batch5,-5.090034484863281,0.3082290887832641,1.006996750831604,2.5740625858306885,3.059321880340576,0.8356415629386902,1.0,1.0,0.7777777910232544,0.0,2.271044969558716,0.0,0.0,1.4945255517959597,0.5303199887275696,0.0,1.0,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1352358013391494,-5.090034484863281
IYGBPWXPTHMPIX-UHFFFAOYSA-N,IYGBPWXPTHMPIX,O=C(Nc1nccs1)C1C2CC3OC(=O)C1C3C2,geom_drugs,True,batch5,-6.095023155212402,0.3511565327644348,2.344371795654297,3.4485387802124023,2.66963267326355,0.7741075158119202,1.0,0.8973469734191895,0.7222222089767456,1.0,1.91913104057312,0.0,0.0204129610210657,2.6536507606506348,0.0,0.0439890883862972,0.6555624604225159,0.0,0.0,8.0,18.0,4.0,2.0,0.1105333343148231,0.2340968400239944,-6.095023155212402
IYGIJUCMIPDPFQ-UHFFFAOYSA-N,IYGIJUCMIPDPFQ,Cc1cc(O)cc(O)c1C(=O)Cc1ccccc1,geom_drugs,True,batch5,-5.913527965545654,0.3185300529003143,2.7159528732299805,1.9942004680633545,2.1272013187408447,0.8051039576530457,1.0,0.9929835200309752,0.7222222089767456,1.0,1.7044230699539185,0.0,0.0,4.274920463562012,0.3205721080303192,0.0,0.2308851033449173,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.2604106366634369,-5.913527965545654
IYZPSKNKXWSFJB-UHFFFAOYSA-O,IYZPSKNKXWSFJB,CC(Cc1ccccc1Sc1ccccc1O)[NH+](C)C,geom_drugs,True,batch5,-5.508109092712402,0.2847315967082977,3.314133405685425,4.26930046081543,2.1680548191070557,1.0078853368759155,1.0,0.8932783007621765,0.6000000238418579,0.0,2.2570581436157227,0.0,0.0661613792181015,4.844869613647461,0.4568224847316742,0.130125030875206,1.0,0.0,0.0,5.0,15.0,1.0,2.0,0.0,0.1499298363924026,-5.508109092712402
IYZYTMPBTIMFQJ-UHFFFAOYSA-N,IYZYTMPBTIMFQJ,O=C(NC(=S)Nc1ccc(Br)c(Cl)c1)C1CC1,geom_drugs,True,batch5,-4.756574630737305,0.2996911704540252,2.835851669311523,3.27408766746521,1.366763710975647,0.8332616686820984,1.0,0.7847000360488892,0.7058823704719543,1.0,1.9708023071289065,0.0,0.0,5.507898330688477,0.5002132058143616,0.0,0.5439679622650146,0.0,0.0,6.0,12.0,2.0,2.0,0.0,0.1634706109762191,-4.756574630737305
IZAGUXIIWSKARZ-UHFFFAOYSA-N,IZAGUXIIWSKARZ,CSc1ccccc1C(=O)NC1CCSc2ccccc21,geom_drugs,True,batch5,-4.90984582901001,0.2555123269557953,4.330461025238037,5.176487445831299,2.862250804901123,1.0020071268081665,1.0,0.8714034557342529,0.523809552192688,0.0,2.190462827682495,0.0,0.0,6.275879859924316,0.1341533958911895,0.0,0.3064698278903961,0.0,0.0,8.0,17.0,1.0,1.0,0.0,0.2809028625488281,-4.90984582901001
IZCPYBARQCLECB-UHFFFAOYSA-N,IZCPYBARQCLECB,Cc1ccc(C(NC(=O)c2ccccc2)C(Cl)Cl)cc1,geom_drugs,True,batch5,-4.8935747146606445,0.2404424250125885,4.699272632598877,6.067502498626709,2.3390417098999023,0.9629820585250854,0.9589627385139464,0.9589627385139464,0.5,1.0,1.962175726890564,0.0,0.0,7.374386787414551,0.0359647907316684,0.0,0.5351757407188416,0.0,0.0,3.0,16.0,0.0,0.0,0.0,0.1395149677991867,-4.8935747146606445
IZCVLFKUXSXJLR-UHFFFAOYSA-O,IZCVLFKUXSXJLR,COc1ccccc1Sc1ccccc1CC(C)[NH3+],geom_drugs,True,batch5,-3.952790737152099,0.1726304143667221,5.001208305358887,5.733823299407959,1.896316409111023,0.9415340423583984,0.6201061010360718,0.6201061010360718,0.3684210479259491,0.0,2.2774229049682617,0.0,0.0058481898158788,6.4186177253723145,0.2233055830001831,0.155890554189682,0.8680592179298401,0.0,0.0,1.0,11.0,0.0,1.0,0.0,0.1389914900064468,-3.952790737152099
IZGIMADVKMVTHI-UHFFFAOYSA-N,IZGIMADVKMVTHI,CN1CCC(O)(c2cccs2)C(C(=O)c2cccs2)C1,geom_drugs,True,batch5,-5.070876598358154,0.2556726038455963,3.811105251312256,4.04765510559082,1.4389762878417969,0.9563297629356384,1.0,0.9192217588424684,0.699999988079071,1.0,1.99552059173584,0.0,0.0083781676366925,6.134746074676514,0.221914142370224,0.1443095058202743,0.3718255460262298,0.0,0.0,7.0,17.0,3.0,1.0,0.0,0.1540942788124084,-5.070876598358154
IZOWNGQBAHRIPB-IHWYPQMZSA-N,IZOWNGQBAHRIPB,Cc1ccccc1NC(=O)C1C2CC/C=C\CCC21,geom_drugs,True,batch5,-5.941407680511475,0.2599678933620453,3.015867233276367,4.155898571014404,2.7555127143859863,0.922007143497467,1.0,1.0,0.6315789222717285,1.0,1.7555053234100342,0.0,0.0,4.579563140869141,0.0,0.0,0.2580963373184204,0.0,0.0,7.0,23.0,2.0,0.0,0.0,0.143209621310234,-5.941407680511475
IZPOHNAFLAXBCQ-UHFFFAOYSA-O,IZPOHNAFLAXBCQ,[NH3+]C(Cc1ccccc1)C(=O)N1CCCCC1,geom_drugs,True,batch5,-6.51592493057251,0.3411040008068084,1.999112606048584,3.3158469200134277,2.634449005126953,0.8463369011878967,1.0,1.0,0.7647058963775635,1.0,2.061389207839966,0.0,0.1092831194400787,4.3542256355285645,0.336093008518219,0.1524750590324401,0.927794635295868,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.1610468178987503,-6.51592493057251
IZUYABJCNMAGBM-UHFFFAOYSA-N,IZUYABJCNMAGBM,O=C1CCCc2nc3c(cc21)C(O)Oc1c-3ccc2ccccc12,geom_drugs,True,batch5,-6.416867256164551,0.2467328608036041,4.366499900817871,3.4866433143615723,1.1363366842269895,0.990652322769165,1.0,0.9192217588424684,0.5,1.0,1.8878123760223389,0.0,0.0,4.2779951095581055,0.6167741417884827,0.0,0.3529806435108185,0.0,0.0,2.0,17.0,2.0,2.0,0.0,0.1939273923635482,-6.416867256164551
JAKNJEMACZOSJY-UHFFFAOYSA-N,JAKNJEMACZOSJY,COc1ccc(Br)cc1CNCC1CCCO1,geom_drugs,True,batch5,-5.010713577270508,0.3476146161556244,2.7508556842803955,3.0996296405792236,1.4226497411727903,0.8618208169937134,1.0,1.0,0.7058823704719543,0.0,2.1641666889190674,0.0,0.1200398579239845,3.0033719539642334,0.6567128300666809,0.1212057471275329,1.0,0.0,0.0,7.0,20.0,2.0,3.0,0.0,0.1650123447179794,-5.010713577270508
JAXXBRCOESJIPF-UHFFFAOYSA-N,JAXXBRCOESJIPF,COc1ccccc1CNC(=O)c1ccncc1,geom_drugs,True,batch5,-6.0314435958862305,0.3286327123641968,1.3067854642868042,2.8579728603363037,2.7892909049987793,0.8049605488777161,1.0,1.0,0.8888888955116272,0.0,2.1187498569488525,0.0,0.0,3.7928192615509033,0.2515177428722381,0.0,0.5055239200592041,0.0,0.0,10.0,23.0,3.0,2.0,0.0,0.2038642466068267,-6.0314435958862305
JBCGQIVAPUWTHA-UHFFFAOYSA-N,JBCGQIVAPUWTHA,Cc1cccc(CC(=O)NCC2CCCCC2)c1,geom_drugs,True,batch5,-5.159688472747803,0.2724209427833557,2.9169836044311523,3.9627082347869873,2.6940126419067383,0.9138064384460448,1.0,0.8973469734191895,0.6111111044883728,0.0,2.111771821975708,0.0,0.0,3.970182418823242,0.3262556493282318,0.0,0.2259907722473144,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1764155477285385,-5.159688472747803
JBFGHMLHAFELLW-UHFFFAOYSA-N,JBFGHMLHAFELLW,CCCOc1c(Cl)cc(C(=O)NC)cc1OC,geom_drugs,True,batch5,-3.900404691696167,0.2578063905239105,4.003676891326904,3.3914854526519775,1.9092754125595093,0.8320286870002747,0.7893974184989929,0.6460495591163635,0.529411792755127,0.0,2.376264810562134,0.0,0.0,0.817376434803009,0.8845846056938171,0.0,1.0,0.0,0.0,5.0,12.0,2.0,2.0,0.0,0.1332591772079467,-3.900404691696167
JBWPEAWMJDKCMW-UHFFFAOYSA-N,JBWPEAWMJDKCMW,CSc1ncccc1C(=O)Nc1ccc(C)cn1,geom_drugs,True,batch5,-4.972217082977295,0.3162010014057159,2.3598923683166504,3.630575656890869,2.2562975883483887,0.823053777217865,1.0,0.94516521692276,0.7222222089767456,0.0,2.3578810691833496,0.0,0.0,4.098127841949463,0.2229241728782653,0.0,0.6058307886123657,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.1261247247457504,-4.972217082977295
JBZKCAYYLBCCCC-UHFFFAOYSA-N,JBZKCAYYLBCCCC,Cc1cc(C)nc(N2N=C(C(C)(C)C)CC2=O)n1,geom_drugs,True,batch5,-4.833929061889648,0.2898823618888855,3.0678374767303467,4.208801746368408,2.592599630355835,0.849978506565094,1.0,0.8495286703109741,0.6666666865348816,1.0,1.669675588607788,0.0,0.0,3.914539337158203,0.5553305745124817,0.0,1.0,0.0,0.0,9.0,17.0,4.0,1.0,0.0,0.1427328586578369,-4.833929061889648
JCKSQEDEFWVBRF-UHFFFAOYSA-N,JCKSQEDEFWVBRF,C=CCn1c(=N)n(CC(=O)O)c2ccccc21,geom_drugs,True,batch5,-4.070067405700684,0.2971741855144501,5.169844150543213,4.005314350128174,1.1688412427902222,0.7552114725112915,0.673404335975647,0.4985260963439941,0.4117647111415863,1.0,1.8551818132400513,0.0,0.0482885129749774,3.482649087905884,0.6232507824897766,0.0492626577615737,0.8341661095619202,0.0,0.0,5.0,10.0,2.0,0.0,0.0733999982476234,0.2217820733785629,-4.070067405700684
JCMQRYJFBKDEJP-UHFFFAOYSA-N,JCMQRYJFBKDEJP,CCCN1C2=C(C(=O)CCC2)C(c2ccc(F)cc2)C2=C1c1ccccc1C2=O,geom_drugs,True,batch5,-2.852034091949463,0.1690160930156707,6.1605916023254395,7.106514930725098,1.9245232343673704,1.2603297233581543,0.6760148406028748,0.6201061010360718,0.2758620679378509,0.0,2.287823438644409,0.0,0.0,10.10827922821045,0.0547190755605697,0.0,0.462912917137146,0.0,0.0,0.0,11.0,1.0,0.0,0.0,0.1927070915699005,-2.852034091949463
JCRNGFXRDZCRQW-UHFFFAOYSA-O,JCRNGFXRDZCRQW,CC12CC3CC(C)(C1)CC([NH2+]Cc1ccncc1)(C3)C2,geom_drugs,True,batch5,-5.127243518829346,0.300156682729721,3.384066104888916,4.046983242034912,1.6528041362762451,0.9996845722198486,1.0,1.0,0.6000000238418579,0.0,2.2795848846435547,0.0,0.0986921265721321,4.181885242462158,0.3411179780960083,0.125590905547142,1.0,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1371786743402481,-5.127243518829346
JDDWZULHEYPHOH-RIYZIHGNSA-N,JDDWZULHEYPHOH,Cc1ccsc1/C=N/NC(=O)c1ccncc1,geom_drugs,True,batch5,-5.5106425285339355,0.3395650386810303,2.8412251472473145,4.216451644897461,2.6162238121032715,0.765935480594635,0.9643957614898682,0.6719930768013,0.6470588445663452,1.0,1.9769015312194824,0.0,0.0,5.070108890533447,0.1935120075941085,0.0,0.6574925780296326,0.0,0.0,1.0,12.0,3.0,0.0,0.0,0.1356918066740036,-5.5106425285339355
JDEPCGBGWGSUAO-UHFFFAOYSA-N,JDEPCGBGWGSUAO,CCC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1,geom_drugs,True,batch5,-4.702236652374268,0.2473153620958328,3.954933881759643,5.032493591308594,2.246957778930664,0.8318279385566711,0.7867400050163269,0.5463443398475647,0.5,1.0,1.9698996543884275,0.0,0.0001069394711521,7.019620895385742,0.0979687571525573,0.0082073528319597,0.7712056040763855,0.0,0.0,1.0,10.0,4.0,0.0,0.0772000029683113,0.2180041819810867,-4.702236652374268
JDGGBXCBSULEDX-UHFFFAOYSA-N,JDGGBXCBSULEDX,COc1ccccc1OCC#CCn1ccnc1,geom_drugs,True,batch5,-5.351536750793457,0.383186787366867,0.4879204928874969,1.513166427612305,3.2039520740509033,0.8127885460853577,1.0,1.0,0.9444444179534912,0.0,2.205394506454468,0.0,0.1334791034460067,4.402791976928711,0.7600005865097046,0.1916406601667404,0.5390374064445496,0.0,0.0,8.0,27.0,3.0,2.0,0.0,0.1341168582439422,-5.351536750793457
JDPRYHPNXWVRRW-RVDMUPIBSA-N,JDPRYHPNXWVRRW,Cn1c2c([n+]([O-])c1-c1ccccc1)/C(=N/O)CCC2,geom_drugs,True,batch5,-7.25688362121582,0.3663097321987152,1.6278252601623535,0.8996148705482483,2.538059949874878,0.8393691778182983,1.0,1.0,0.8421052694320679,1.0,1.8175832033157349,0.0,0.1562829911708831,3.987492084503174,0.5110259652137756,0.1824916452169418,1.0,0.0,0.0,8.0,22.0,5.0,2.0,0.074333332479,0.2362755686044693,-7.25688362121582
JDWCUZYMIGKBCS-UHFFFAOYSA-N,JDWCUZYMIGKBCS,C=C1CCN(Cc2ccccc2)S(=O)(=O)c2ccccc21,geom_drugs,True,batch5,-5.1054582595825195,0.2606276869773865,3.956308364868164,4.909841060638428,2.03202748298645,0.9634121656417848,1.0,0.8235852122306824,0.523809552192688,0.0,2.1270689964294434,0.0,0.0,4.623164653778076,0.3776157200336456,0.0,0.9022369980812072,0.0,0.0,3.0,17.0,2.0,0.0,0.0,0.1710875928401947,-5.1054582595825195
JEFVYQYZCAVNTP-ZDUSSCGKSA-N,JEFVYQYZCAVNTP,CC(=O)NC1=NN(C(C)=O)[C@](C)(c2ccccc2)S1,geom_drugs,True,batch5,-5.057748794555664,0.2299518436193466,4.50038480758667,4.257007122039795,0.823616623878479,0.880774199962616,0.8210479021072388,0.6719930768013,0.4736842215061188,1.0,1.9470009803771973,0.0,0.0,5.106111526489258,0.5519334673881531,0.0,1.0,0.0,0.0,3.0,13.0,1.0,1.0,0.0059000002220273,0.4666800498962402,-5.057748794555664
JEKZOTXCRJKHLV-UHFFFAOYSA-N,JEKZOTXCRJKHLV,COC(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12,geom_drugs,True,batch5,-5.335414886474609,0.3728143572807312,3.2826428413391113,2.7480344772338867,2.719214916229248,0.7308673858642578,0.9757460355758668,0.7709025740623474,0.7058823704719543,1.0,2.0173585414886475,0.0,0.0048564081080257,6.143651485443115,0.4047612249851227,0.0423754937946796,0.270338624715805,0.0,0.0,2.0,12.0,3.0,2.0,0.2253333330154419,0.1443835645914077,-5.335414886474609
JEQAKLFZGZAPKP-UHFFFAOYSA-N,JEQAKLFZGZAPKP,CC(C)(C)N1C(=O)c2ccccc2NC(=O)N1Cc1ccccc1,geom_drugs,True,batch5,-5.482592582702637,0.2560543417930603,4.236552715301514,4.2206573486328125,1.0241446495056152,1.0884301662445068,1.0,0.8235852122306824,0.4583333432674408,0.0,2.1616947650909424,0.0,0.0112387351691722,4.813931941986084,0.1905587464570999,0.0431079603731632,0.7888121008872986,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.2844644486904144,-5.482592582702637
JEVFRXRSSFHFRL-UHFFFAOYSA-N,JEVFRXRSSFHFRL,CN1CCC(=O)N(CCSc2ccccc2)CC1,geom_drugs,True,batch5,-6.993769645690918,0.3070305585861206,0.8517270088195801,1.2376396656036377,3.0926640033721924,0.907727599143982,1.0,1.0,0.9444444179534912,0.0,2.131119728088379,0.0,0.0725463554263114,4.717181205749512,0.7010236978530884,0.1289836317300796,0.3898781836032867,0.0,0.0,7.0,26.0,3.0,2.0,0.0,0.1679255962371826,-6.993769645690918
JEYLXXAGVXRBRW-GDNBJRDFSA-N,JEYLXXAGVXRBRW,C/C(=N/NC(=O)c1ccc(C)s1)c1cccnc1,geom_drugs,True,batch5,-4.671026706695557,0.3137611448764801,2.1850545406341553,3.5293209552764893,2.4086146354675293,0.8268100619316101,1.0,0.8932783007621765,0.7777777910232544,0.0,2.316958427429199,0.0,0.0,3.3682548999786377,0.0,0.0,0.138633981347084,0.0,0.0,6.0,15.0,3.0,0.0,0.0,0.1875016987323761,-4.671026706695557
JFEBTANALIHFDD-UHFFFAOYSA-N,JFEBTANALIHFDD,COc1ccc(Cc2n[nH]c(=S)n2C)cc1Br,geom_drugs,True,batch5,-5.455185413360596,0.3079255223274231,0.1281290501356125,1.675187110900879,3.419376850128174,0.8204444646835327,1.0,0.94516521692276,0.8823529481887817,1.0,2.0780935287475586,0.0,0.0,4.281369686126709,0.3611634969711303,0.0,1.0,0.0,0.0,3.0,18.0,4.0,2.0,0.0,0.1561916023492813,-5.455185413360596
JFHMEXPYFAUGEK-UHFFFAOYSA-N,JFHMEXPYFAUGEK,CC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C,geom_drugs,True,batch5,-4.700371265411377,0.3753099739551544,3.5199246406555176,4.250222682952881,1.6846815347671509,0.7464659214019775,1.0,0.7976417541503906,0.7058823704719543,0.0,2.171872138977051,0.0,0.0025474545545876,6.1367950439453125,0.2985609471797943,0.0440107248723506,0.68235182762146,0.0,0.0,2.0,16.0,4.0,2.0,0.209999993443489,0.1295457184314727,-4.700371265411377
JFKQFIQZIZKACT-AWQFTUOYSA-N,JFKQFIQZIZKACT,C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1,geom_drugs,True,batch5,-5.32115364074707,0.263749212026596,3.655202865600586,4.584482669830322,2.546082019805908,0.900587797164917,0.9826691746711732,0.833734393119812,0.6190476417541504,1.0,2.0666911602020264,0.0,0.0027253201697021,0.8334820866584778,0.8782264590263367,0.0110528422519564,1.0,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.1858773082494735,-5.32115364074707
JFPOXFWMSGEJFE-UHFFFAOYSA-N,JFPOXFWMSGEJFE,Cc1ccc(OCCCn2ccnc2)c(Br)c1,geom_drugs,True,batch5,-6.319472789764404,0.3347513973712921,0.4290823638439178,1.4459658861160278,3.235248565673828,0.8325161337852478,1.0,1.0,1.0,0.0,2.166381359100342,0.0,0.0546618327498436,4.714363098144531,0.2397945672273636,0.1939570605754852,0.3922273218631744,0.0,0.0,10.0,26.0,3.0,1.0,0.0,0.1566403061151504,-6.319472789764404
JFTYCPHJPZEKKY-UHFFFAOYSA-N,JFTYCPHJPZEKKY,O=S(=O)(Nc1ccc(Cl)nn1)c1ccccc1,geom_drugs,True,batch5,-3.4111595153808594,0.3146405816078186,3.0885562896728516,2.3902313709259033,2.1331136226654053,0.7503082156181335,0.8143349885940552,0.46043661236763,0.5882353186607361,1.0,1.860629916191101,0.0,0.0,3.846301794052124,0.6587735414505005,0.0,0.2864681780338287,0.0,0.0,6.0,8.0,4.0,0.0,0.1593333333730697,0.1484645456075668,-3.4111595153808594
JFVYGJSNFKDCKT-UHFFFAOYSA-N,JFVYGJSNFKDCKT,Cc1ccc(NC2Nc3cc(C)nn3S2)c(C)c1,geom_drugs,True,batch5,-5.56821870803833,0.2927364110946655,3.177072525024414,4.297775745391846,1.901986598968506,0.843928337097168,0.9577165842056274,0.5722878575325012,0.6111111044883728,0.0,2.2331783771514893,0.0,0.0,3.6310665607452393,0.3547095656394958,0.0,0.8524787425994873,0.0,0.0,4.0,11.0,4.0,1.0,0.0,0.1423835903406143,-5.56821870803833
JFZYLLWDGJSRLQ-UHFFFAOYSA-N,JFZYLLWDGJSRLQ,CNC(=O)CN1C(=O)CSc2nc(C)cc(C)c21,geom_drugs,True,batch5,-4.638708114624023,0.2476647198200225,4.479088306427002,3.367807626724243,0.6682803630828857,0.8362724184989929,0.7592782974243164,0.4985260963439941,0.5,0.0,2.208801746368408,0.0,0.0,1.5313377380371094,0.6671968698501587,0.0,1.0,1.0,0.402246356010437,6.0,10.0,4.0,1.0,0.0306666661053895,0.2132849544286728,-4.638708114624023
JGANGVZIRBLRKW-UHFFFAOYSA-N,JGANGVZIRBLRKW,Cc1noc(C)c1C1(O)CCCCCCCCCCC1,geom_drugs,True,batch5,-5.673326015472412,0.2522176504135132,3.2790586948394775,2.337200164794922,1.2014352083206177,1.050093173980713,1.0,1.0,0.6499999761581421,0.0,2.1031627655029297,0.0,0.0,4.439268589019775,0.3217776715755462,0.0,0.7186222672462463,0.0,0.0,18.0,32.0,1.0,1.0,0.0,0.5102239847183228,-5.673326015472412
JGBAVPIFVHLFOL-UHFFFAOYSA-N,JGBAVPIFVHLFOL,COc1cccc2c1OCC(C(=O)NC(C)C)=C2,geom_drugs,True,batch5,-5.992226600646973,0.2976363599300384,1.352067232131958,1.73069429397583,3.263282060623169,0.8366165161132812,1.0,1.0,0.8333333134651184,1.0,1.9389996528625488,0.0,0.0,3.0659568309783936,0.6031886339187622,0.0,0.1392390578985214,0.0,0.0,5.0,19.0,4.0,3.0,0.0,0.1523994952440261,-5.992226600646973
JGLACVXXERINCP-UHFFFAOYSA-N,JGLACVXXERINCP,S=C(NCc1ccccc1)NCc1cccc(Cl)c1,geom_drugs,True,batch5,-5.926980972290039,0.2601158320903778,2.159507989883423,3.358109712600708,2.916395664215088,0.9214910268783568,1.0,0.9232904314994812,0.6315789222717285,1.0,2.009998321533203,0.0,0.0,3.097224235534668,0.523770272731781,0.0,0.8405094742774963,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.1697840690612793,-5.926980972290039
JGLJXTZDNSWDHT-UHFFFAOYSA-N,JGLJXTZDNSWDHT,O=C(Cc1ccccc1F)NC1CCSc2ccccc21,geom_drugs,True,batch5,-6.535495758056641,0.2620928287506103,2.4265382289886475,3.892690420150757,2.476163625717163,0.9553261399269104,1.0,1.0,0.7142857313156128,0.0,2.1453680992126465,0.0,0.0,3.509587526321411,0.3370846509933471,0.0,0.7657384276390076,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1331153959035873,-6.535495758056641
JGXRIRPMSWHGKN-UHFFFAOYSA-N,JGXRIRPMSWHGKN,COC(=O)c1ccccc1NC(=O)C1CCCC1,geom_drugs,True,batch5,-4.482931137084961,0.3099538087844848,3.673094749450683,4.872287750244141,2.5618908405303955,0.8301361799240112,0.9928765296936036,0.8495286703109741,0.5555555820465088,0.0,2.2160441875457764,0.0,0.0002024129789788,7.526437282562256,0.0,0.0436069555580616,0.4853679537773132,0.0,0.0,2.0,18.0,2.0,0.0,0.0,0.1532578319311142,-4.482931137084961
JHBCSXMWPZTKTF-UHFFFAOYSA-N,JHBCSXMWPZTKTF,Cc1ccnc(NS(=O)(=O)c2ccccc2)n1,geom_drugs,True,batch5,-3.737193107604981,0.3606032431125641,2.8654043674468994,3.700204849243164,1.9967199563980105,0.7508530616760254,0.9999479055404664,0.6460495591163635,0.7058823704719543,1.0,1.8812434673309328,0.0,0.0,4.472254276275635,0.3767003417015075,0.0,0.375752717256546,0.0,0.0,3.0,12.0,4.0,0.0,0.1593333333730697,0.1573416143655777,-3.737193107604981
JHFSQZFFXWWVQM-SOFGYWHQSA-N,JHFSQZFFXWWVQM,CSc1nc(O)c(/C=C2\C=Nc3ccccc32)[nH]1,geom_drugs,True,batch5,-7.741458892822266,0.3195849061012268,2.1477417945861816,3.6269798278808594,2.5546908378601074,0.7901075482368469,1.0,0.9670400023460388,0.7222222089767456,2.0,1.8850504159927368,0.0,0.0,3.528852701187134,0.7354470491409302,0.0,1.0,1.0,0.3966074287891388,6.0,16.0,2.0,1.0,0.0105833336710929,0.1321482211351394,-7.741458892822266
JHSPLRHTXFMMHZ-DHZHZOJOSA-N,JHSPLRHTXFMMHZ,CN(C/C=C/c1ccccc1)C1CCCCC1,geom_drugs,True,batch5,-5.974484920501709,0.3272464275360107,2.382235527038574,2.8106813430786133,1.5496951341629028,0.8840143084526062,1.0,1.0,0.7058823704719543,0.0,2.319908618927002,0.0,0.0976422131061554,3.13950252532959,0.7030012607574463,0.0977315977215766,1.0,0.0,0.0,3.0,24.0,1.0,1.0,0.0,0.1263729482889175,-5.974484920501709
JHUGFIKZRYEKOB-UHFFFAOYSA-N,JHUGFIKZRYEKOB,S=C(Nc1ccccc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch5,-5.753859519958496,0.2581371963024139,2.4896645545959473,3.883475780487061,2.7193796634674072,0.9795842170715332,1.0,1.0,0.7142857313156128,0.0,2.190758228302002,0.0,0.0,4.680578231811523,0.2830734252929687,0.0,0.5666999220848083,0.0,0.0,1.0,22.0,4.0,2.0,0.0,0.1086969226598739,-5.753859519958496
JIJPVRICJADSCO-UHFFFAOYSA-N,JIJPVRICJADSCO,Cc1ccc(C2=NNC3(CCOC(C)(C)C3)S2)cc1,geom_drugs,True,batch5,-6.508235454559326,0.2585119605064392,1.3891878128051758,1.3625212907791138,2.843108892440796,0.9272544980049132,1.0,1.0,0.7894737124443054,1.0,1.985024333000183,0.0,0.0,3.2656121253967285,0.5482125878334045,0.0,0.2884954810142517,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1888289004564285,-6.508235454559326
JIKXSVJEBSOWSR-RVDMUPIBSA-N,JIKXSVJEBSOWSR,CC1=C/C(=N\NC(=O)c2cccs2)CC(C)(C)C1,geom_drugs,True,batch5,-5.615131378173828,0.283126950263977,3.4575533866882324,3.3025944232940674,1.2760014533996582,0.8844444155693054,1.0,1.0,0.6111111044883728,0.0,2.2415120601654053,0.0,0.0,5.218929767608643,0.4725890159606933,0.0,0.3897502720355987,0.0,0.0,12.0,23.0,2.0,0.0,0.0,0.1680776327848434,-5.615131378173828
JIMJVNSBQCIKRZ-UHFFFAOYSA-N,JIMJVNSBQCIKRZ,CC1(c2cccs2)CC(c2cccs2)=C(C#N)C(=O)N1,geom_drugs,True,batch5,-5.366944313049316,0.2563071548938751,4.172723293304443,4.733790397644043,1.3528735637664795,0.911512553691864,0.972640097141266,0.7976417541503906,0.5,1.0,1.947206974029541,0.0,0.0,6.438582897186279,0.0,0.0,0.0877984762191772,0.0,0.0,3.0,16.0,1.0,0.0,0.0,0.1643376350402832,-5.366944313049316
JIVZHUVGPBDKFX-UHFFFAOYSA-N,JIVZHUVGPBDKFX,COC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(Cl)cc1,geom_drugs,True,batch5,-5.200789928436279,0.1877756267786026,4.332696437835693,4.895479202270508,1.429043531417847,0.946035861968994,0.7336087822914124,0.7336087822914124,0.4000000059604645,1.0,1.9325947761535645,0.0,0.0008810205035842,6.824418067932129,0.0411182157695293,0.0470200665295124,0.5146926045417786,0.0,0.0,2.0,13.0,0.0,2.0,0.0,0.1564775556325912,-5.200789928436279
JJBFYJBFVBZYLJ-UHFFFAOYSA-N,JJBFYJBFVBZYLJ,CC(C)N=C1NN=C(c2ccc(Cl)c(Cl)c2)CS1,geom_drugs,True,batch5,-5.5044474601745605,0.3356985747814178,0.7623772621154785,1.306865692138672,3.1346511840820312,0.8865089416503906,1.0,1.0,0.8888888955116272,0.0,2.16379451751709,0.0,0.1187290996313095,3.259835958480835,0.5078610181808472,0.1188354194164276,1.0,0.0,0.0,6.0,20.0,3.0,0.0,0.0,0.1186723634600639,-5.5044474601745605
JJEXDQGGUVTJJC-UHFFFAOYSA-O,JJEXDQGGUVTJJC,FC(F)(F)Oc1ccc(C2[NH2+]Cc3ccccc3-n3cccc32)cc1,geom_drugs,True,batch5,-5.4583916664123535,0.2447129786014557,3.604133129119873,4.771502494812012,2.1778979301452637,1.0436989068984983,1.0,0.9715290665626526,0.5199999809265137,1.0,1.7200696468353271,0.0,0.0048777912743389,1.9604519605636597,0.5447415709495544,0.0071621653623878,0.7853579521179199,0.0,0.0,2.0,17.0,1.0,1.0,0.0,0.0862135365605354,-5.4583916664123535
JJGOYBMRUHKVKA-WJDWOHSUSA-N,JJGOYBMRUHKVKA,CC1CCC/C(=N/Nc2nc3ccccc3s2)C1,geom_drugs,True,batch5,-6.15727424621582,0.2964800894260406,2.9365077018737793,3.961406946182251,2.2227656841278076,0.8562580943107605,1.0,0.9014156460762024,0.6111111044883728,0.0,2.253208875656128,0.0,0.0,4.142651557922363,0.3847209513187408,0.0,0.7961958646774292,0.0,0.0,7.0,20.0,3.0,0.0,0.0,0.2401900291442871,-6.15727424621582
JJIGUILFLPMMBQ-UHFFFAOYSA-N,JJIGUILFLPMMBQ,Fc1cccc(NC(=S)NC2CCCCCCC2)c1,geom_drugs,True,batch5,-5.895750045776367,0.2306046783924102,3.809939384460449,4.975992679595947,2.473145008087158,0.9469247460365297,0.9072709679603576,0.6707769632339478,0.5789473652839661,1.0,1.84430468082428,0.0,0.0,4.682440280914307,0.0,0.0,0.3237028121948242,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.5407596230506897,-5.895750045776367
JJKLEAVVUINZLX-UHFFFAOYSA-N,JJKLEAVVUINZLX,CC(C)NS(=O)(=O)c1ccc2c3c(cccc13)CC2,geom_drugs,True,batch5,-1.903844952583313,0.2830429673194885,4.007052421569824,4.383779048919678,1.3629276752471924,0.8846451640129089,1.0,0.7498234510421753,0.5789473652839661,0.0,2.251068115234375,0.0,0.0,3.201524257659912,0.0,0.0,0.7363178133964539,0.0,0.0,6.0,16.0,3.0,0.0,0.0,0.1421319097280502,-1.903844952583313
JJPFWXWDYUHKTD-UHFFFAOYSA-N,JJPFWXWDYUHKTD,CCc1cccc(CC)c1NC(=S)Nc1ccccc1,geom_drugs,True,batch5,-4.911600112915039,0.2410072088241577,4.195346832275391,5.404330253601074,2.5065698623657227,0.985175609588623,0.9344305396080016,0.6719930768013,0.5,0.0,2.1367199420928955,0.0,0.0,4.6453375816345215,0.2866706848144531,0.0,0.6153419017791748,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.3760405480861664,-4.911600112915039
JJZAYFRBTJFRPC-UHFFFAOYSA-N,JJZAYFRBTJFRPC,c1ccc(N2CCN(Cc3ccsc3)CC2)nc1,geom_drugs,True,batch5,-6.028826713562012,0.3183452785015106,1.390761137008667,2.7697041034698486,3.14790678024292,0.8594408631324768,1.0,1.0,0.8333333134651184,0.0,2.2949893474578857,0.0,0.0522888712584972,4.220871925354004,0.0,0.1357039362192154,0.3600276708602905,0.0,0.0,5.0,27.0,3.0,2.0,0.0,0.138452261686325,-6.028826713562012
JKCKIMJFFGXHTG-UHFFFAOYSA-N,JKCKIMJFFGXHTG,CC(=O)c1ccc(NC(=O)C2CCCO2)cc1,geom_drugs,True,batch5,-5.3005266189575195,0.3503225743770599,0.4212448298931122,1.4832830429077148,3.347684860229492,0.7762007117271423,1.0,1.0,0.8823529481887817,0.0,2.349390983581543,0.0,0.0,2.777669906616211,0.0,0.0,0.6515611410140991,0.0,0.0,3.0,22.0,3.0,2.0,0.0,0.134439006447792,-5.3005266189575195
JKJGEBUSXAXLHT-UHFFFAOYSA-N,JKJGEBUSXAXLHT,CCCC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch5,-4.481096267700195,0.2500265538692474,3.092900514602661,4.325927734375,2.417259693145752,1.2338064908981323,1.0,1.0,0.5199999809265137,0.0,2.2170321941375732,0.0,0.0,3.665052652359009,0.0,0.0,0.1418971419334411,0.0,0.0,13.0,33.0,1.0,1.0,0.0,0.3489353358745575,-4.481096267700195
JKYGQEBBBWTAHT-UHFFFAOYSA-N,JKYGQEBBBWTAHT,CC1C=CCC2C(=O)N(c3cc(Cl)ccc3O)C(=O)C12,geom_drugs,True,batch5,-7.076009273529053,0.2744422554969787,0.7249086499214172,2.322659730911255,3.137021541595459,0.88134765625,1.0,1.0,0.8999999761581421,1.0,2.0702643394470215,0.0,0.0,2.455226182937622,0.7551966309547424,0.0,1.0,1.0,0.7061706185340881,2.0,22.0,4.0,1.0,0.0,0.1427336931228637,-7.076009273529053
JKYLQCKSQSXCHN-UHFFFAOYSA-N,JKYLQCKSQSXCHN,CC(C)(C)c1ccc(C2(C)NC(=O)NC2=O)cc1,geom_drugs,True,batch5,-6.1431660652160645,0.2974731922149658,2.0999796390533447,1.8853487968444824,2.551678419113159,0.8484874367713928,1.0,1.0,0.7777777910232544,1.0,1.9076004028320312,0.0,0.0150225106626749,5.269708156585693,0.3948678970336914,0.0438367612659931,0.5836540460586548,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.1905067712068557,-6.1431660652160645
JLOZXVQJNBSKPI-UHFFFAOYSA-N,JLOZXVQJNBSKPI,Cc1cccc(OCC(=O)NCc2ccccc2)c1,geom_drugs,True,batch5,-5.1343889236450195,0.2738653123378753,2.0511367321014404,3.355788230895996,2.752225875854492,0.8826953172683716,1.0,0.9970521926879884,0.6842105388641357,1.0,2.075644254684448,0.0,0.0,3.609421730041504,0.354408323764801,0.0,0.8054492473602295,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1575075685977935,-5.1343889236450195
JLQMSWJFRVNONU-UHFFFAOYSA-N,JLQMSWJFRVNONU,CC(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2,geom_drugs,True,batch5,-5.675113677978516,0.2434697747230529,4.049806594848633,4.50460147857666,1.3641576766967771,0.8642293810844421,0.8443340063095093,0.5463443398475647,0.5263158082962036,1.0,1.8223936557769775,0.0,0.0,5.711791515350342,0.2549059092998504,0.0,0.1894147098064422,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.1545968204736709,-5.675113677978516
JLSQNEPHIUWDMB-RMKNXTFCSA-N,JLSQNEPHIUWDMB,CC(C)(C)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch5,-5.501796245574951,0.2946440279483795,2.0243113040924072,3.037501096725464,1.8374680280685425,0.8702795505523682,1.0,1.0,0.6842105388641357,0.0,2.12627911567688,0.0,0.011548675596714,2.658860921859741,0.5982096195220947,0.0124258454889059,0.7208095192909241,0.0,0.0,6.0,19.0,0.0,1.0,0.0,0.1213647499680519,-5.501796245574951
JMAARJRIKOOOJR-UHFFFAOYSA-N,JMAARJRIKOOOJR,CSc1cccc(NS(=O)(=O)c2ccccc2)c1,geom_drugs,True,batch5,-5.299588680267334,0.2889504432678222,2.714761972427368,3.8738863468170166,2.0909059047698975,0.8516702651977539,1.0,0.7716982960700989,0.6666666865348816,1.0,2.031533479690552,0.0,0.0,5.582324981689453,0.1281986534595489,0.0,0.8563828468322754,0.0,0.0,2.0,14.0,2.0,0.0,0.0,0.1354734748601913,-5.299588680267334
JMAMZIYMGUDBDZ-UHFFFAOYSA-N,JMAMZIYMGUDBDZ,CCN1CCN(C(=S)Nc2cccc(Cl)c2)CC1,geom_drugs,True,batch5,-5.745598793029785,0.326916366815567,0.6900524497032166,1.9401464462280271,3.2404696941375732,0.9122294187545776,1.0,1.0,0.8333333134651184,0.0,2.3196263313293457,0.0,0.1199957057833671,2.747825860977173,0.8932210206985474,0.1262888014316558,1.0,1.0,0.4276488423347473,7.0,21.0,3.0,3.0,0.0,0.141416311264038,-5.745598793029785
JMFLTSIPMSNZOD-UHFFFAOYSA-N,JMFLTSIPMSNZOD,NC(=O)Cc1ccc(C(=O)c2ccccc2)s1,geom_drugs,True,batch5,-6.941128253936768,0.3461770713329315,1.4189560413360596,1.181196212768555,2.4261417388916016,0.7688028812408447,1.0,1.0,0.8235294222831726,1.0,1.9016627073287964,0.0,0.0,4.910104274749756,0.6928369402885437,0.0,0.8467915058135986,0.0,0.0,4.0,19.0,1.0,1.0,0.0008888888987712,0.3156693279743194,-6.941128253936768
JMGJXDUKDADBGI-UHFFFAOYSA-O,JMGJXDUKDADBGI,CC(C)c1ccc(C[NH2+]c2ncccn2)cc1,geom_drugs,True,batch5,-5.426095485687256,0.3182885944843292,1.5464829206466677,2.885338306427002,2.823105812072754,0.8198996186256409,1.0,1.0,0.7647058963775635,0.0,2.355430603027344,0.0,0.0,5.213412284851074,0.134330615401268,0.0,0.6834043264389038,0.0,0.0,9.0,24.0,2.0,0.0,0.0,0.1403924077749252,-5.426095485687256
JMNXPRFZUKVNHT-UHFFFAOYSA-O,JMNXPRFZUKVNHT,NC(=O)Cn1c2[n+](c3ccccc31)CC(O)CS2,geom_drugs,True,batch5,-6.49979829788208,0.2523799538612366,4.415236473083496,4.943577289581299,1.445683836936951,0.8123010993003845,0.7690408825874329,0.6460495591163635,0.5,2.0,1.926174879074097,0.0,0.0148023962974548,5.664741516113281,0.2274306416511535,0.0675945207476615,0.7569225430488586,1.0,0.4588052928447723,4.0,12.0,2.0,1.0,0.080866664648056,0.467992752790451,-6.49979829788208
JMRRDKJJXYZAOS-UHFFFAOYSA-N,JMRRDKJJXYZAOS,NC(=O)c1ccccc1NC(=O)c1ccoc1,geom_drugs,True,batch5,-5.484809398651123,0.3858800530433655,3.258278131484986,3.7680156230926514,1.5865871906280518,0.7128028869628906,0.9805635213851928,0.6938678622245789,0.7058823704719543,1.0,1.749176859855652,0.0,0.0,3.191054105758667,0.4829039275646209,0.0,0.8370518684387207,0.0,0.0,3.0,11.0,4.0,3.0,0.3377333283424377,0.1265882849693298,-5.484809398651123
JMXLIKSHXHBILM-UHFFFAOYSA-N,JMXLIKSHXHBILM,Cc1nc2ccccc2n1CC(=O)NC1CCCC1,geom_drugs,True,batch5,-6.018334865570068,0.2830309867858886,1.2303928136825562,2.857368230819702,2.699711322784424,0.8846738338470459,1.0,1.0,0.8421052694320679,0.0,2.170112133026123,0.0,0.0,3.1799075603485107,0.5094019174575806,0.0,0.5323855876922607,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.1340842992067337,-6.018334865570068
JNBHWDRNHXYUJA-UHFFFAOYSA-N,JNBHWDRNHXYUJA,O=C(NCc1ccncc1)Nc1ccccc1,geom_drugs,True,batch5,-5.323141098022461,0.3748965859413147,1.7592765092849731,3.2793326377868652,2.512063980102539,0.7570752501487732,1.0,0.9192217588424684,0.8235294222831726,0.0,2.111952543258667,0.0,0.0206846334040164,3.4476382732391357,0.0,0.0420083925127983,0.7446957230567932,0.0,0.0,8.0,17.0,4.0,2.0,0.0,0.1690801531076431,-5.323141098022461
JNFRBUVYSXYFAG-UHFFFAOYSA-O,JNFRBUVYSXYFAG,OCC[NH2+]Cc1ccc(-c2ccccc2)cc1,geom_drugs,True,batch5,-6.7290167808532715,0.2982904016971588,0.8909987807273865,2.0456464290618896,3.1010897159576416,0.8205878138542175,1.0,1.0,0.8235294222831726,3.0,1.7831813097000122,0.0,0.0232450235635042,5.28302001953125,0.0,0.1375491321086883,0.7586895227432251,0.0,0.0,5.0,21.0,1.0,0.0,0.0,0.1445607393980026,-6.7290167808532715
JNODQFNWMXFMEV-UHFFFAOYSA-O,JNODQFNWMXFMEV,Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CC[NH+](C)C1,geom_drugs,True,batch5,-5.592467784881592,0.250649631023407,4.216875076293945,4.74698543548584,1.470722794532776,1.142967700958252,1.0,0.9751774072647096,0.4583333432674408,0.0,2.202695369720459,0.0,0.0008089421316981,7.452428340911865,0.1504826247692108,0.1486962437629699,0.4275619983673095,0.0,0.0,4.0,21.0,2.0,0.0,0.0,0.1266833245754242,-5.592467784881592
JNQAKOOKMZFIKF-DTQAZKPQSA-N,JNQAKOOKMZFIKF,O=C(N/N=C1\CC2CC=CC12)c1ccc(Br)cc1,geom_drugs,True,batch5,-5.0595316886901855,0.3066336214542389,3.0373623371124268,3.12518572807312,1.2081142663955688,0.8382795453071594,1.0,0.8973469734191895,0.6666666865348816,0.0,2.3713717460632324,0.0,0.0,4.605180263519287,0.3199838995933532,0.0,0.4161290228366852,0.0,0.0,5.0,18.0,3.0,0.0,0.0,0.1298288851976394,-5.0595316886901855
JNRSXWSLYTWLKS-UHFFFAOYSA-N,JNRSXWSLYTWLKS,CC1=NC(C(F)(F)F)(C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1Cc1ccco1,geom_drugs,True,batch5,-3.1370694637298584,0.2046873569488525,5.278896808624268,4.106511116027832,0.9949897527694702,1.1632401943206787,0.8153408765792847,0.6979365348815918,0.3214285671710968,0.0,2.197134494781494,0.0,0.0015080341836437,5.994409561157227,0.8280529975891113,0.0106226466596126,0.2555479109287262,0.0,0.0,5.0,14.0,2.0,3.0,0.0,0.2586694657802582,-3.1370694637298584
JNTGQMZVYRQNPW-UHFFFAOYSA-N,JNTGQMZVYRQNPW,CC1(C(=O)NCCc2ccc(Cl)cc2)CC1(Cl)Cl,geom_drugs,True,batch5,-5.5991106033325195,0.2730828821659088,2.7957093715667725,3.7466518878936768,2.163518190383911,0.9117132425308228,1.0,1.0,0.7222222089767456,0.0,2.1990463733673096,0.0,0.0,3.2650225162506104,0.4388228058815002,0.0,0.7888541221618652,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1827148050069809,-5.5991106033325195
JNVPQRBYDONCFS-UHFFFAOYSA-N,JNVPQRBYDONCFS,CNC(=S)Nc1cc2oc3ccccc3c2cc1OC,geom_drugs,True,batch5,-6.528019428253174,0.2809817790985107,3.1252071857452393,2.5285017490386963,1.799001693725586,0.8896917700767517,1.0,1.0,0.6499999761581421,0.0,2.171135663986206,0.0,0.0,6.198575019836426,0.5458548665046692,0.0,0.4227423369884491,0.0,0.0,4.0,17.0,1.0,3.0,0.0,0.1317137032747268,-6.528019428253174
JOHPYQQZBNTPHM-JLHYYAGUSA-N,JOHPYQQZBNTPHM,CC(C)/C=C1\CCCCC1N(C)C(=O)NC(C)C,geom_drugs,True,batch5,-5.437949180603027,0.26786008477211,0.1829323172569275,1.7207235097885132,3.3168299198150635,0.9772043228149414,1.0,1.0,0.9444444179534912,0.0,2.3485355377197266,0.0,0.0208679605275392,3.274413824081421,0.0,0.0417937375605106,0.3225308358669281,0.0,0.0,13.0,34.0,3.0,1.0,0.0,0.2116559892892837,-5.437949180603027
JOHVBSNOQSCAAQ-UHFFFAOYSA-N,JOHVBSNOQSCAAQ,Cc1cc(Br)c2c(c1)C(O)(N1CCCCC1C)C(=O)N2,geom_drugs,True,batch5,-5.7266716957092285,0.2506326138973236,1.049802541732788,2.528953790664673,3.0392048358917236,0.9633834958076476,1.0,1.0,0.8999999761581421,1.0,2.0998311042785645,0.0,0.0,2.211397171020508,0.2341531366109848,0.0,1.0,1.0,0.2791813910007477,11.0,28.0,4.0,2.0,0.0,0.2339041531085968,-5.7266716957092285
JOUHEJNLKLJCLO-UHFFFAOYSA-N,JOUHEJNLKLJCLO,Cc1ccsc1CNCCc1ccccc1F,geom_drugs,True,batch5,-5.430213451385498,0.3319218456745147,3.006521701812744,3.975133895874023,2.0626983642578125,0.8295340538024902,1.0,0.949233889579773,0.6470588445663452,0.0,2.439293622970581,0.0,0.044217612594366,4.640585899353027,0.0,0.1485753357410431,0.4118885695934295,0.0,0.0,6.0,19.0,1.0,0.0,0.0,0.1664881259202957,-5.430213451385498
JOVMASMEYGIKJC-UHFFFAOYSA-N,JOVMASMEYGIKJC,CC(c1n[nH]c(=S)n1Cc1ccccc1)N(C)C,geom_drugs,True,batch5,-5.187327861785889,0.3204955756664276,2.6383509635925293,1.8465558290481567,1.4591838121414185,0.8834695219993591,1.0,1.0,0.8333333134651184,0.0,2.2445716857910156,0.0,0.0821300446987152,4.047669887542725,0.7583305239677429,0.098291739821434,0.9979366064071656,0.0,0.0,5.0,19.0,3.0,3.0,0.0,0.1261230856180191,-5.187327861785889
JPGYWEDVFQHAFR-UHFFFAOYSA-O,JPGYWEDVFQHAFR,CC[NH+](CCO)Cc1csc2c(Br)cccc12,geom_drugs,True,batch5,-6.663686752319336,0.3237354457378387,1.065662860870361,1.2854089736938477,3.0414681434631348,0.8812329769134521,1.0,1.0,0.8235294222831726,1.0,1.8322209119796753,0.0,0.1094306036829948,3.1892642974853516,0.8358995318412781,0.1094337552785873,0.1664111167192459,1.0,0.2514831721782684,7.0,22.0,1.0,2.0,0.0,0.3226876258850097,-6.663686752319336
JPLIYAATNCPMGZ-UHFFFAOYSA-N,JPLIYAATNCPMGZ,CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(=O)NC2(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,-4.550742149353027,0.2543462812900543,4.668705940246582,3.810858964920044,1.3385146856307983,1.1876416206359863,0.9985366463661194,0.8811323046684265,0.4137931168079376,0.0,2.2063112258911133,0.0,0.0102647617459297,4.999814987182617,0.6767540574073792,0.0230704024434089,0.6141347885131836,0.0,0.0,6.0,15.0,2.0,1.0,0.0,0.5512977838516235,-4.550742149353027
JPMGEMKZBDUYOV-UHFFFAOYSA-N,JPMGEMKZBDUYOV,COc1ccc(NC2=CC(=O)N(C)C2=O)cc1,geom_drugs,True,batch5,-6.432437896728516,0.3479145467281341,2.9965760707855225,4.161414623260498,2.3257460594177246,0.7377204298973083,0.9068017601966858,0.6460495591163635,0.6470588445663452,1.0,1.9621323347091677,0.0,0.0,2.5441012382507324,0.0,0.0,0.6907657384872437,0.0,0.0,2.0,12.0,4.0,0.0,0.0,0.1378170549869537,-6.432437896728516
JPNMQJFTAFUPFW-UHFFFAOYSA-N,JPNMQJFTAFUPFW,CNC(=O)c1ccsc1NC(=O)c1ccccc1,geom_drugs,True,batch5,-4.782474994659424,0.2646726965904236,3.9372637271881104,4.726400852203369,1.908765435218811,0.8067957162857056,0.7893974184989929,0.6460495591163635,0.5,1.0,2.040276050567627,0.0,0.0,4.094110488891602,0.2889857888221741,0.0,0.6537471413612366,0.0,0.0,4.0,12.0,2.0,0.0,0.0,0.3280070126056671,-4.782474994659424
JPPUUZHXXFEOQF-UHFFFAOYSA-N,JPPUUZHXXFEOQF,CC1CC(=O)c2cnc(Nc3ccccc3)nc2C1,geom_drugs,True,batch5,-6.504696369171143,0.2958458662033081,2.912841320037842,4.281347751617432,2.4698851108551025,0.8395985960960388,1.0,0.8973469734191895,0.6842105388641357,1.0,2.071662425994873,0.0,0.0,4.5656232833862305,0.1660008281469345,0.0,0.8128548264503479,0.0,0.0,6.0,18.0,4.0,0.0,0.0,0.1523173749446869,-6.504696369171143
JPYRABQDGGGWPQ-UHFFFAOYSA-N,JPYRABQDGGGWPQ,Cc1ccc(C)c(C(C)NC(=O)C2CCCO2)c1,geom_drugs,True,batch5,-5.559609413146973,0.271685242652893,3.938653945922851,3.5832502841949463,0.6128872036933899,0.8879426717758179,1.0,1.0,0.6111111044883728,1.0,1.8892918825149536,0.0,0.0,5.003483772277832,0.565055251121521,0.0,0.5121917724609375,0.0,0.0,11.0,21.0,1.0,2.0,0.0,0.1715932041406631,-5.559609413146973
JQCBEYCTZSAIOE-UHFFFAOYSA-N,JQCBEYCTZSAIOE,CCC1(CC)Cc2ccccc2C(=C(C#N)C#N)N1,geom_drugs,True,batch5,-5.539421081542969,0.1896674633026123,4.5348591804504395,3.66629958152771,1.7799904346466064,0.8923584222793579,0.6789443492889404,0.468513935804367,0.4736842215061188,1.0,2.069033622741699,0.0,0.0,4.012354850769043,0.3935902416706085,0.0,0.4560531079769134,0.0,0.0,1.0,7.0,3.0,1.0,0.0,0.1571096330881118,-5.539421081542969
JQCRYKFJQAXIGC-UHFFFAOYSA-N,JQCRYKFJQAXIGC,Cc1ccc(C)c(N2CCN(C3CCCC(C)C3)CC2)c1,geom_drugs,True,batch5,-6.63692569732666,0.2981893718242645,1.7649552822113037,1.5339189767837524,2.4493720531463623,1.0900931358337402,1.0,1.0,0.761904776096344,0.0,2.334350109100342,0.0,0.1049508601427078,2.4370920658111572,0.8960921168327332,0.1213888972997665,0.91290283203125,0.0,0.0,11.0,31.0,2.0,2.0,0.0,0.1304578483104705,-6.63692569732666
JQDKKJWNOBMRPK-UHFFFAOYSA-N,JQDKKJWNOBMRPK,Cc1cccc(N2CCN(C(=S)c3ccccc3)CC2)c1,geom_drugs,True,batch5,-6.230297565460205,0.2546481192111969,1.73569655418396,1.2917169332504272,2.0839266777038574,1.0114408731460571,1.0,1.0,0.7142857313156128,0.0,2.2122464179992676,0.0,0.0,3.219198703765869,0.6823447346687317,0.0,0.4168557822704315,0.0,0.0,9.0,28.0,2.0,2.0,0.0,0.1806599050760269,-6.230297565460205
JQIWLXBADGAZCI-UHFFFAOYSA-N,JQIWLXBADGAZCI,Nc1nc(Sc2ccc(C(F)(F)F)cn2)n[nH]1,geom_drugs,True,batch5,-6.673318862915039,0.4099917709827423,1.811647891998291,3.0845577716827393,2.962603807449341,0.6860215067863464,1.0,0.59416264295578,0.7647058963775635,1.0,2.0828354358673096,0.0,0.0007059244089759,6.538113594055176,0.0404575988650321,0.0114444345235824,0.2848694026470184,1.0,0.7441319227218628,5.0,10.0,5.0,1.0,0.3413333296775818,0.1643128991127014,-6.673318862915039
JQLBGTXUVGMJRW-UHFFFAOYSA-N,JQLBGTXUVGMJRW,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C)cc21,geom_drugs,True,batch5,-3.72443175315857,0.2247465699911117,4.833522319793701,6.03676176071167,2.404236316680908,1.1030538082122805,0.8960970640182495,0.6967204213142395,0.4583333432674408,0.0,2.184345245361328,0.0,0.0,4.667989730834961,0.3511917293071747,0.0,0.8166003823280334,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.2604042589664459,-3.72443175315857
JQNVJDMZFWGJNA-CLTKARDFSA-N,JQNVJDMZFWGJNA,NC1=NC(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S1,geom_drugs,True,batch5,-5.291487216949463,0.290625512599945,3.060378313064575,4.32332706451416,2.279167413711548,0.7929748892784119,0.8128035664558411,0.4944573938846588,0.5882353186607361,0.0,2.114938259124756,0.0,0.0,1.628827452659607,0.4555334150791168,0.0,0.6676416993141174,1.0,0.5223146677017212,3.0,8.0,3.0,1.0,0.1959999948740005,0.1380811333656311,-5.291487216949463
JQPRWNFWMSGCNX-UHFFFAOYSA-O,JQPRWNFWMSGCNX,c1csc(COc2ccccc2C[NH2+]C2CCCCC2)c1,geom_drugs,True,batch5,-4.8068647384643555,0.2508918046951294,3.9883081912994385,4.509454250335693,1.2163530588150024,1.0514981746673584,0.9766618609428406,0.7457547783851624,0.523809552192688,0.0,2.1453075408935547,0.0,0.0101560922339558,5.803168773651123,0.2671228945255279,0.1105361729860305,0.921639621257782,0.0,0.0,3.0,13.0,2.0,2.0,0.0,0.1433709412813186,-4.8068647384643555
JQUSXPXUPFNCJK-UHFFFAOYSA-N,JQUSXPXUPFNCJK,O=C(Nc1ccc(Cl)cc1)OCc1ccccn1,geom_drugs,True,batch5,-5.2100372314453125,0.3505048155784607,2.070662260055542,3.255274772644043,2.3035621643066406,0.8009749054908752,1.0,0.8454599976539612,0.7222222089767456,0.0,2.291808843612671,0.0,0.0422078743577003,3.598926544189453,0.3059863448143005,0.0439209900796413,0.8273391723632812,0.0,0.0,7.0,16.0,4.0,1.0,0.0,0.1434721499681472,-5.2100372314453125
JROSDBYIFZWPBP-UHFFFAOYSA-N,JROSDBYIFZWPBP,Cc1cc(C)cc(C(=O)NCc2ccncc2)c1,geom_drugs,True,batch5,-5.560349941253662,0.2989310324192047,3.725079536437988,3.766103744506836,1.1302409172058103,0.8344946503639221,1.0,0.8973469734191895,0.6111111044883728,1.0,1.828576683998108,0.0,0.0,4.605583190917969,0.2489051222801208,0.0,0.6498318910598755,0.0,0.0,8.0,17.0,2.0,1.0,0.0,0.1482754647731781,-5.560349941253662
JRRPIBNLDTXMLD-BZFQTPOWSA-N,JRRPIBNLDTXMLD,C=CCNC(=O)C12CCC(C)(C(=O)[C@H]1Br)C2(C)C,geom_drugs,True,batch5,-3.702558994293213,0.2517257630825043,4.262840747833252,3.358299493789673,1.158209204673767,0.9219211339950562,0.9669330716133118,0.8235852122306824,0.5555555820465088,1.0,2.000776767730713,0.0,0.0,2.2106575965881348,0.7202593088150024,0.0,0.4798244535923004,1.0,0.4537265598773956,10.0,17.0,2.0,1.0,0.0,0.1842292696237564,-3.702558994293213
JRRPIBNLDTXMLD-UHFFFAOYSA-N,JRRPIBNLDTXMLD,C=CCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,geom_drugs,True,batch5,-3.702558994293213,0.2523735761642456,4.262840747833252,3.358299493789673,1.158209204673767,0.9196845889091492,0.9669330716133118,0.8235852122306824,0.5555555820465088,1.0,2.000776767730713,0.0,0.0,2.2106575965881348,0.7202593088150024,0.0,0.4798244535923004,1.0,0.4537265598773956,10.0,17.0,2.0,1.0,0.0,0.1842292696237564,-3.702558994293213
JRUYBHHBBGZBGS-UHFFFAOYSA-N,JRUYBHHBBGZBGS,CCOC(=O)c1c(N)n[nH]c1-c1ccccc1,geom_drugs,True,batch5,-5.140085220336914,0.3475841879844665,3.643474340438843,4.242354869842529,1.654679298400879,0.7512544989585876,0.9369208812713624,0.7935730814933777,0.6470588445663452,1.0,1.7782539129257202,0.0,0.0068051344715058,5.410478591918945,0.1802330166101455,0.0461722165346145,0.6894347667694092,0.0,0.0,3.0,14.0,2.0,0.0,0.1400000005960464,0.2168887555599212,-5.140085220336914
JRWPIHHRIVVVNI-UHFFFAOYSA-N,JRWPIHHRIVVVNI,Cc1cc(N=NC(=O)c2ccccc2)ccc1O,geom_drugs,True,batch5,-5.511651039123535,0.3430821597576141,1.4734147787094116,2.718347549438477,2.81101393699646,0.7855197191238403,1.0,1.0,0.8333333134651184,0.0,2.2060911655426025,0.0,0.0,1.714919924736023,0.3660899698734283,0.0,0.7078503370285034,0.0,0.0,1.0,18.0,3.0,1.0,0.0252500008791685,0.1357366442680359,-5.511651039123535
JRXUSHPHUUNPCF-UHFFFAOYSA-N,JRXUSHPHUUNPCF,C=CCNc1cnn(-c2ccccc2)c(=O)c1Cl,geom_drugs,True,batch5,-5.627295970916748,0.3113085031509399,1.4319093227386477,1.3711004257202148,2.934492588043213,0.8154265284538269,1.0,0.8932783007621765,0.7777777910232544,1.0,2.2192065715789795,0.0,0.0,1.3106848001480105,0.7191953063011169,0.0,0.8256440758705139,0.0,0.0,0.0,15.0,4.0,1.0,0.0,0.1968985050916671,-5.627295970916748
JSFSSDXOQKVJHV-UHFFFAOYSA-N,JSFSSDXOQKVJHV,Cn1nc(-c2ccccc2)c(C(O)c2ccccc2C(F)(F)F)c1Cl,geom_drugs,True,batch5,-6.256742000579834,0.2433800250291824,2.633932113647461,4.087447166442871,2.476311683654785,1.069161295890808,1.0,1.0,0.6800000071525574,1.0,1.861618399620056,0.0,0.0041729263029992,2.430588722229004,0.2148448675870895,0.0096771083772182,0.6637618541717529,0.0,0.0,8.0,20.0,2.0,1.0,0.0,0.6247117519378662,-6.256742000579834
JSHYRZACZWUDIZ-UHFFFAOYSA-N,JSHYRZACZWUDIZ,COc1ccc(Cl)cc1Nc1nc(C)cc(=O)[nH]1,geom_drugs,True,batch5,-6.117617607116699,0.3222434222698211,2.5367963314056396,3.6296231746673584,2.640624761581421,0.799971342086792,1.0,0.8454599976539612,0.7777777910232544,1.0,1.9483439922332764,0.0,0.0,1.6588948965072632,0.4917515516281128,0.0,1.0,0.0,0.0,4.0,16.0,5.0,1.0,0.1168333366513252,0.2678983807563782,-6.117617607116699
JSKSREXPGOAYSY-QSFXBCCZSA-N,JSKSREXPGOAYSY,Cc1ccc(-n2cccn2)c([C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)c1,geom_drugs,True,batch5,-4.947040557861328,0.2693670392036438,3.972736120223999,4.569047451019287,1.4090081453323364,1.1357992887496948,1.0,1.0,0.5600000023841858,0.0,2.1108181476593018,0.0,0.0422841794788837,4.5097246170043945,0.0,0.129853218793869,0.0667880848050117,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.3037058115005493,-4.947040557861328
JSORPOBXBHIXLE-UHFFFAOYSA-N,JSORPOBXBHIXLE,CCc1sc(C(=O)Nc2nc(C)cs2)cc1C,geom_drugs,True,batch5,-5.046561241149902,0.3135769963264465,0.8450454473495483,2.3383212089538574,2.8322036266326904,0.8270967602729797,1.0,0.7416861057281494,0.8235294222831726,0.0,2.3381638526916504,0.0,0.0,1.7100586891174316,0.3399081826210022,0.0,0.7271583676338196,0.0,0.0,1.0,12.0,3.0,0.0,0.0,0.1390592157840728,-5.046561241149902
JSOZEJTVDBMXOY-UHFFFAOYSA-N,JSOZEJTVDBMXOY,O=C(NNC(=S)Nc1ccc(F)c(Cl)c1)C1CC1,geom_drugs,True,batch5,-5.158050537109375,0.3117521107196808,1.826875925064087,3.1642496585845947,2.452930450439453,0.8299641609191895,1.0,0.7457547783851624,0.7222222089767456,0.0,2.4362123012542725,0.0,0.0,1.7154357433319092,0.638106107711792,0.0,1.0,1.0,0.5021147727966309,5.0,14.0,4.0,1.0,0.0,0.2368050068616867,-5.158050537109375
JSVDKDKIATWWLM-UHFFFAOYSA-N,JSVDKDKIATWWLM,Cc1ccccc1CC(=O)NC1CCN(C)CC1,geom_drugs,True,batch5,-6.340611457824707,0.3066942393779754,1.6663389205932615,1.4120233058929443,2.9848265647888184,0.8994408845901489,1.0,1.0,0.7777777910232544,1.0,2.0309865474700928,0.0,0.0876106992363929,4.489727973937988,0.6738077998161316,0.1327878385782241,1.0,0.0,0.0,10.0,25.0,2.0,2.0,0.0,0.1622664481401443,-6.340611457824707
JTGNGCIGAYRRAG-UHFFFAOYSA-N,JTGNGCIGAYRRAG,Cc1c(Cl)cccc1NC(=S)N1CCCN(Cc2ccccc2F)C1,geom_drugs,True,batch5,-6.20413064956665,0.2683594822883606,4.105772495269775,5.079702854156494,3.378336191177368,1.1860932111740112,1.0,1.0,0.5199999809265137,1.0,1.9704475402832031,0.0,0.0628059729933738,4.026907920837402,0.0,0.1490290760993957,0.3636699616909027,0.0,0.0,4.0,24.0,1.0,1.0,0.0,0.1180671080946922,-6.20413064956665
JTHPEOLIMNPVGT-UHFFFAOYSA-N,JTHPEOLIMNPVGT,CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2cc(C)c(C)cc21,geom_drugs,True,batch5,-5.000409126281738,0.2452624440193176,4.480288505554199,4.979141712188721,1.4673116207122805,1.0248602628707886,1.0,0.94516521692276,0.4399999976158142,1.0,1.841419577598572,0.0,0.003645080840215,5.87901496887207,0.3070650994777679,0.0219256933778524,1.0,0.0,0.0,2.0,18.0,1.0,1.0,0.0,0.1633118391036987,-5.000409126281738
JTHRQQGJOBUXAL-UHFFFAOYSA-N,JTHRQQGJOBUXAL,CC1=NC(C#N)=C(C#N)NC(c2c(F)cccc2Cl)C1,geom_drugs,True,batch5,-5.883510112762451,0.2730415463447571,4.153975963592529,4.988654613494873,1.6653457880020142,0.8687312006950378,0.9714239835739136,0.8839848637580872,0.550000011920929,1.0,1.87226665019989,0.0,0.0,7.185339450836182,0.1534887850284576,0.0,0.2592909634113312,0.0,0.0,5.0,15.0,1.0,0.0,0.0498749986290931,0.1577156037092209,-5.883510112762451
JTPUUUPRKABQHJ-UHFFFAOYSA-N,JTPUUUPRKABQHJ,O=C(C1CC1)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,geom_drugs,True,batch5,-6.122568130493164,0.2873963415622711,1.4170019626617432,2.8584184646606445,2.909806728363037,0.8802867531776428,1.0,1.0,0.8095238208770752,0.0,2.2584683895111084,0.0,0.0055444352328777,2.271162748336792,0.1155061721801757,0.0068790423683822,0.7149489521980286,1.0,0.4597272872924804,11.0,21.0,4.0,1.0,0.0,0.6848060488700867,-6.122568130493164
JTQMBXAASJHVCG-UHFFFAOYSA-N,JTQMBXAASJHVCG,COc1ccc(CC(C)Nc2ccccc2F)cc1,geom_drugs,True,batch5,-4.996768474578857,0.2803235650062561,2.287681579589844,3.341388702392578,2.8450822830200195,0.8913548588752747,1.0,1.0,0.6842105388641357,0.0,2.3675496578216553,0.0,0.0,3.621241569519043,0.6535635590553284,0.0,1.0,0.0,0.0,4.0,24.0,2.0,2.0,0.0,0.1580126136541366,-4.996768474578857
JTRCPGGTTFBNGQ-CXUHLZMHSA-N,JTRCPGGTTFBNGQ,COc1ccc(Br)cc1/C=N/Nc1ccccn1,geom_drugs,True,batch5,-5.503092288970947,0.3006538450717926,0.8851475715637207,2.6018753051757812,2.8825876712799072,0.8317132592201233,1.0,0.9929835200309752,0.8333333134651184,1.0,2.013238430023194,0.0,0.0,4.662207126617432,0.0,0.0,0.6445885896682739,0.0,0.0,3.0,18.0,4.0,1.0,0.0,0.1530810296535492,-5.503092288970947
JUATYUIPUIQTHK-NTEUORMPSA-N,JUATYUIPUIQTHK,O=C1Nc2ccccc2S/C1=C/Nc1cccc(Cl)c1,geom_drugs,True,batch5,-5.74191951751709,0.2821058332920074,0.6575389504432678,2.2461953163146973,3.238485813140869,0.8869103789329529,1.0,0.9151530861854552,0.75,0.0,2.1383614540100098,0.0,0.0,0.8031561970710754,0.8893753290176392,0.0,1.0,0.0,0.0,1.0,14.0,3.0,1.0,0.0,0.1281016916036605,-5.74191951751709
JUMSUVHHUVPSOY-UHFFFAOYSA-N,JUMSUVHHUVPSOY,O=C(C=Cc1ccccc1)c1ccc(O)cc1O,geom_drugs,True,batch5,-6.227934837341309,0.3363805413246155,1.1195776462554932,1.264007329940796,3.046328544616699,0.7812473177909851,1.0,1.0,0.8333333134651184,1.0,1.9690909385681152,0.0,0.0,1.032750368118286,0.8462135791778564,0.0,1.0,1.0,0.2450939118862152,5.0,18.0,3.0,1.0,0.0,0.1733120530843734,-6.227934837341309
JURAJZURSVSKSE-UHFFFAOYSA-N,JURAJZURSVSKSE,Cc1cccc(NCN2C(=O)c3ccccc3C2=O)c1,geom_drugs,True,batch5,-7.049231052398682,0.2923292219638824,0.9093195796012878,1.2161448001861572,2.887329578399658,0.86434406042099,1.0,1.0,0.800000011920929,0.0,2.26735258102417,0.0,0.0,1.8745923042297363,0.314442902803421,0.0,1.0,0.0,0.0,9.0,19.0,4.0,1.0,0.0,0.1321180313825607,-7.049231052398682
JUZJTECMEVYXOJ-UHFFFAOYSA-N,JUZJTECMEVYXOJ,CC(NC(=O)c1ccccc1)c1ccc(Br)cc1,geom_drugs,True,batch5,-5.473008632659912,0.2936548888683319,1.5601729154586792,3.214280128479004,2.6281237602233887,0.8617060780525208,1.0,1.0,0.8333333134651184,0.0,2.1434690952301025,0.0,0.0,3.69668173789978,0.3489970266819,0.0,0.3980874121189117,0.0,0.0,5.0,21.0,2.0,0.0,0.0,0.1607925444841385,-5.473008632659912
JVBPGGUTMMPPPF-UHFFFAOYSA-N,JVBPGGUTMMPPPF,N#Cc1c(Nc2ccccc2)c(C=O)c[nH]c1=O,geom_drugs,True,batch5,-5.801582336425781,0.3738622963428497,3.1936750411987305,3.82720685005188,1.5853891372680664,0.7468386888504028,1.0,0.8932783007621765,0.6666666865348816,0.0,2.101461410522461,0.0,0.0,5.495264530181885,0.311723381280899,0.0,0.7169030904769897,0.0,0.0,5.0,16.0,2.0,1.0,0.1716666668653488,0.1598696112632751,-5.801582336425781
JVEZXXUSPXUBBV-UHFFFAOYSA-N,JVEZXXUSPXUBBV,O=C(CN1CCc2ccccc2C1)Nc1ccccc1F,geom_drugs,True,batch5,-5.883030414581299,0.2669388055801391,2.2683515548706055,3.402343273162842,1.970585346221924,0.9333046674728394,1.0,1.0,0.7142857313156128,0.0,2.251378059387207,0.0,0.0,2.478660821914673,0.0063135083764791,0.0,0.7355685234069824,0.0,0.0,2.0,20.0,3.0,0.0,0.0,0.0882499739527702,-5.883030414581299
JVFWIZULPZDEPG-UHFFFAOYSA-N,JVFWIZULPZDEPG,O=C1OC(Nc2ccc3c(c2)OCO3)c2ccccc21,geom_drugs,True,batch5,-5.473049640655518,0.3313431739807129,2.875469446182251,3.380577802658081,1.5501594543457031,0.810465931892395,1.0,0.9192217588424684,0.699999988079071,0.0,2.2293760776519775,0.0,0.014682344160974,5.381377696990967,0.4345078468322754,0.0482428558170795,0.7362897992134094,0.0,0.0,3.0,17.0,4.0,4.0,0.0,0.1493960916996002,-5.473049640655518
JVHUHDPYZDJOSP-UHFFFAOYSA-N,JVHUHDPYZDJOSP,Cc1ccc(NC(=O)Nc2cccc(C)n2)cc1,geom_drugs,True,batch5,-5.135806083679199,0.3189301192760467,3.2925572395324707,4.323025703430176,1.9219764471054075,0.814308226108551,1.0,0.7716982960700989,0.6111111044883728,1.0,1.9398057460784912,0.0,0.0152356084436178,4.400304794311523,0.2253695428371429,0.0436832830309867,0.7901673913002014,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.159158319234848,-5.135806083679199
JVLNSNWFBDELBU-UHFFFAOYSA-N,JVLNSNWFBDELBU,CN(C)C1NC(=O)c2cc(-c3ccccc3)sc2N1,geom_drugs,True,batch5,-5.606017589569092,0.2929022014141083,3.141098976135254,2.224052906036377,1.9380425214767456,0.8631971478462219,1.0,0.8932783007621765,0.6315789222717285,0.0,2.327754259109497,0.0,0.0,4.671630382537842,0.6297627091407776,0.0,0.3670145571231842,0.0,0.0,7.0,15.0,1.0,2.0,0.0,0.1488715708255767,-5.606017589569092
JVVXZOOGOGPDRZ-UHFFFAOYSA-N,JVVXZOOGOGPDRZ,CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C,geom_drugs,True,batch5,-6.9268670082092285,0.2628926336765289,0.4032899141311645,1.4281574487686155,3.2880678176879883,1.1025663614273071,1.0,1.0,0.9047619104385376,0.0,2.114462375640869,0.0,0.0270275995135307,5.762871742248535,0.4498352408409118,0.1396217048168182,0.2511197030544281,0.0,0.0,15.0,38.0,0.0,0.0,0.0,0.1561780422925949,-6.9268670082092285
JVXKIEQCEPIDGY-UHFFFAOYSA-N,JVXKIEQCEPIDGY,Cc1cccc(NC(=O)N2CCc3ccccc3C2)c1C,geom_drugs,True,batch5,-6.018636703491211,0.2600656747817993,4.093721389770508,4.931173324584961,1.528171420097351,0.9718709588050842,1.0,0.9970521926879884,0.6190476417541504,1.0,1.9370485544204712,0.0,0.0240219179540872,4.713233947753906,0.3557177484035492,0.0425821766257286,0.4108248949050903,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1956660896539688,-6.018636703491211
JVZCGWBKPKSNPE-UHFFFAOYSA-N,JVZCGWBKPKSNPE,Cc1ccc(SCCC(=O)NC(C)(C)C)cc1,geom_drugs,True,batch5,-5.133633136749268,0.2773527503013611,3.015458345413208,2.921534538269043,2.485124349594116,0.8992114663124084,1.0,0.9232904314994812,0.5882353186607361,0.0,2.125122547149658,0.0,0.0,4.755339622497559,0.5102386474609375,0.0,0.3568238914012909,0.0,0.0,6.0,18.0,0.0,1.0,0.0,0.1530340313911438,-5.133633136749268
JWEFANVNEHLLDH-UHFFFAOYSA-N,JWEFANVNEHLLDH,Cc1c(Cl)cccc1NC(=S)NCc1ccccc1Cl,geom_drugs,True,batch5,-5.484496593475342,0.2489743381738662,3.844245433807373,4.639598369598389,2.14810562133789,0.9737347960472108,1.0,0.8333140015602112,0.6000000238418579,1.0,1.9001400470733645,0.0,0.0,4.090095043182373,0.4309239983558655,0.0,0.4857355058193207,0.0,0.0,9.0,15.0,2.0,2.0,0.0,0.2123918384313583,-5.484496593475342
JWGAGOHCBBTLMN-UHFFFAOYSA-N,JWGAGOHCBBTLMN,Cc1cnc(NC(=O)Nc2ccc(Cl)cc2)s1,geom_drugs,True,batch5,-5.051520824432373,0.3697571456432342,2.4102964401245117,3.6228678226470943,1.994714856147766,0.7764874696731567,1.0,0.6460495591163635,0.7058823704719543,0.0,2.1135141849517822,0.0,0.0436883345246315,3.434114456176758,0.3790076076984405,0.0442910864949226,0.5036966800689697,0.0,0.0,3.0,12.0,4.0,1.0,0.0,0.1475014388561248,-5.051520824432373
JWPWDKKAYRBJAZ-UHFFFAOYSA-N,JWPWDKKAYRBJAZ,Cc1cc(C)nc(NC(=O)c2c(Cl)cccc2Cl)n1,geom_drugs,True,batch5,-5.581900596618652,0.2918321192264557,1.8146798610687256,3.2102608680725098,2.304508924484253,0.865347683429718,1.0,0.9168045520782472,0.7894737124443054,0.0,2.3099355697631836,0.0,0.0,3.088301181793213,0.0,0.0,0.4651340842247009,0.0,0.0,2.0,13.0,4.0,0.0,0.0,0.1750601977109909,-5.581900596618652
JWZDVHOHVLYPHU-NXVVXOECSA-N,JWZDVHOHVLYPHU,O/N=C(\c1ccc2c(c1)OCCO2)C1CCCCC1,geom_drugs,True,batch5,-5.770934104919434,0.3295087516307831,2.38521957397461,3.4193718433380127,3.060722827911377,0.8796272277832031,1.0,0.9711086750030518,0.7368420958518982,1.0,2.017755031585694,0.0,0.1207107678055763,4.504805088043213,0.4392622411251068,0.1847542077302932,0.505277693271637,0.0,0.0,5.0,19.0,4.0,3.0,0.0,0.1490603983402252,-5.770934104919434
JXDXGMHMDHIKCO-UHFFFAOYSA-N,JXDXGMHMDHIKCO,Oc1ccc(N=Nc2ccc(Br)cc2)c(O)c1,geom_drugs,True,batch5,-5.816023826599121,0.3567227125167846,1.1611113548278809,2.527431011199951,3.025407075881958,0.7556702494621277,1.0,0.86733478307724,0.7647058963775635,1.0,1.799971103668213,0.0,0.0,5.2090229988098145,0.0859324559569358,0.0,0.3255616426467895,0.0,0.0,1.0,15.0,3.0,1.0,0.064750000834465,0.1343714743852615,-5.816023826599121
JXIYETMIUPXRAJ-UHFFFAOYSA-N,JXIYETMIUPXRAJ,O=C(Nc1cccc(C(F)(F)F)c1)c1sc(Cl)nc1C(F)(F)F,geom_drugs,True,batch5,-6.021094799041748,0.2299596518278122,4.767848014831543,4.588112831115723,0.1789933890104293,0.9089319109916688,0.8595577478408813,0.7721186280250549,0.47826087474823,1.0,1.7951676845550537,0.0,0.0024103056639432,5.112070083618164,0.1964002251625061,0.0120239900425076,0.7206549644470215,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.2094186842441558,-6.021094799041748
JXPZTYGADJOYTJ-UHFFFAOYSA-N,JXPZTYGADJOYTJ,O=C(Nc1ccncc1)Nc1ccc(Br)cc1Cl,geom_drugs,True,batch5,-5.569694519042969,0.3269837200641632,1.4167917966842651,2.673226833343506,3.1153085231781006,0.8213620185852051,1.0,0.9581670165061952,0.7777777910232544,0.0,2.176197052001953,0.0,0.021483052521944,3.031034231185913,0.0,0.0432738661766052,0.7718943953514099,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.0989656522870063,-5.569694519042969
JXWYZJGIMDUFHO-UHFFFAOYSA-N,JXWYZJGIMDUFHO,Cc1ccccc1C(=O)Nc1c2c(nc3ccccc13)CCCC2,geom_drugs,True,batch5,-5.189102649688721,0.2515148222446441,4.20883321762085,4.290014743804932,1.0034946203231812,1.068759799003601,1.0,0.8714034557342529,0.4583333432674408,0.0,2.1527295112609863,0.0,0.0,3.789559125900269,0.3095545768737793,0.0,0.6787556409835815,0.0,0.0,9.0,17.0,2.0,1.0,0.0,0.1475711613893509,-5.189102649688721
JXYJXIFBZNKALM-UHFFFAOYSA-N,JXYJXIFBZNKALM,O=C1c2ccccc2NC(c2ccc(Cl)cc2Cl)N1Cc1ccccc1,geom_drugs,True,batch5,-5.1284050941467285,0.2473783642053604,4.266996383666992,4.984632968902588,1.9562543630599976,1.1625806093215942,0.9888078570365906,0.8714034557342529,0.4230769276618957,0.0,2.151550531387329,0.0,0.0,3.9470407962799072,0.4167661368846893,0.0,0.3549439907073974,0.0,0.0,5.0,17.0,2.0,0.0,0.0,0.2515012919902801,-5.1284050941467285
JYJUAOUFEZVSQN-UHFFFAOYSA-N,JYJUAOUFEZVSQN,CC(C)CNc1c(N)c(=O)oc2ccccc12,geom_drugs,True,batch5,-4.684205532073975,0.3128183484077453,3.8193864822387695,4.286960124969482,1.254279375076294,0.7887311577796936,0.9109774231910706,0.7676295638084412,0.6470588445663452,1.0,1.9055061340332031,0.0,0.0098778326064348,5.082189559936523,0.2565893232822418,0.0478992350399494,0.6530070900917053,0.0,0.0,2.0,12.0,2.0,2.0,0.0688333362340927,0.135266438126564,-4.684205532073975
JYQSOZQQJFNJJJ-UHFFFAOYSA-O,JYQSOZQQJFNJJJ,CCN1CC[NH+](c2nc(-c3ccccc3Cl)nc3ccccc23)CC1,geom_drugs,True,batch5,-5.4782280921936035,0.2504732310771942,3.959803342819214,4.712160587310791,1.9858999252319336,1.1571612358093262,1.0,0.9289505481719972,0.5199999809265137,0.0,2.181629180908203,0.0,0.0006029936484992,7.509239196777344,0.0424724966287612,0.1251713931560516,1.0,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1921664625406265,-5.4782280921936035
JZASYFWAMSVHGM-UHFFFAOYSA-N,JZASYFWAMSVHGM,COc1ccc2c(c1)NP(=S)(Oc1ccccc1)N2,geom_drugs,True,batch5,-6.103325366973877,0.2698014676570892,2.69807505607605,3.7708258628845215,1.9957189559936523,0.8695340752601624,1.0,0.7457547783851624,0.6842105388641357,2.0,1.837150812149048,0.0,0.0,4.5113749504089355,0.2954023778438568,0.0,0.2062574028968811,0.0,0.0,5.0,14.0,4.0,3.0,0.0,0.2329374700784683,-6.103325366973877
JZCXESAQQOJVCM-UHFFFAOYSA-N,JZCXESAQQOJVCM,S=C(NCc1cccnc1)Nc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.57891845703125,0.3022369146347046,2.248257875442505,3.460905075073242,2.0208218097686768,0.8457921147346497,1.0,0.8454599976539612,0.7222222089767456,0.0,2.3526108264923096,0.0,0.0,3.324101448059082,0.0,0.0,0.6052747964859009,0.0,0.0,6.0,16.0,3.0,1.0,0.0,0.1892912983894348,-5.57891845703125
JZFPYUNJRRFVQU-UHFFFAOYSA-N,JZFPYUNJRRFVQU,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.725802421569824,0.3335772752761841,1.4502288103103638,3.0615386962890625,2.670945644378662,0.7988243699073792,1.0,1.0,0.8999999761581421,0.0,2.1590404510498047,0.0,0.0010969552677124,5.812843322753906,0.2329937219619751,0.0120905404910445,0.5539010763168335,0.0,0.0,3.0,20.0,4.0,3.0,0.0370000004768371,0.2599550187587738,-5.725802421569824
JZLNIFKORFYWPF-UHFFFAOYSA-N,JZLNIFKORFYWPF,CCNC(=S)NCc1ccc2[nH]c(C)cc2c1,geom_drugs,True,batch5,-6.3016133308410645,0.2994784712791443,1.1986165046691897,1.3309557437896729,2.470276355743408,0.8336057066917419,1.0,0.9929835200309752,0.8235294222831726,1.0,1.8674741983413696,0.0,0.0,5.018243789672852,0.0929279550909996,0.0,0.491256833076477,1.0,0.8824544548988342,7.0,18.0,2.0,3.0,0.0,0.1947922557592392,-6.3016133308410645
JZPFBYGLYSLYFL-RIYZIHGNSA-N,JZPFBYGLYSLYFL,Cc1ccc(/C=N/NC(=O)c2ccccn2)o1,geom_drugs,True,batch5,-4.564243316650391,0.3835588693618774,1.0613279342651367,2.265624523162842,3.29447865486145,0.7347956895828247,1.0,0.6938678622245789,0.7647058963775635,0.0,2.3460323810577393,0.0,0.0,3.4527428150177,0.0,0.0,0.7182513475418091,0.0,0.0,1.0,11.0,5.0,1.0,0.1248333305120468,0.1661949455738067,-4.564243316650391
JZRONZHPJVGIEH-UHFFFAOYSA-N,JZRONZHPJVGIEH,COc1ccccc1C(=O)NC(C)c1ccccc1,geom_drugs,True,batch5,-5.579832077026367,0.2861128151416778,1.2330598831176758,1.1030741930007937,2.5014147758483887,0.877534031867981,1.0,1.0,0.8421052694320679,0.0,2.3191075325012207,0.0,0.0,2.593291997909546,0.0,0.0,0.5795249342918396,0.0,0.0,12.0,26.0,3.0,2.0,0.0,0.1503171920776367,-5.579832077026367
KAEGOZXQAOCNHK-UHFFFAOYSA-N,KAEGOZXQAOCNHK,CC1=CC(C)C2C(=O)N(c3ccccc3)NC(=O)C2C1,geom_drugs,True,batch5,-6.083039283752441,0.2744996547698974,3.4366233348846436,4.172472953796387,1.734175205230713,0.9073835015296936,1.0,0.8932783007621765,0.6499999761581421,0.0,2.1608307361602783,0.0,0.0,3.899920463562012,0.3353663086891174,0.0,1.0,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.1762778759002685,-6.083039283752441
KAEKDAGXGBKJLT-UHFFFAOYSA-N,KAEKDAGXGBKJLT,Cc1[nH]c2ccccc2c1C(=O)CN1CCCC(C)C1,geom_drugs,True,batch5,-6.160032749176025,0.2679797112941742,0.5120626091957092,2.1202352046966553,3.422231674194336,0.9602293968200684,1.0,1.0,0.8500000238418579,1.0,1.9092639684677124,0.0,0.0373197682201862,4.713891983032227,0.0,0.1323748230934143,0.4592311978340149,0.0,0.0,7.0,25.0,3.0,1.0,0.0,0.1598703861236572,-6.160032749176025
KALGDOIBBAGTAY-UHFFFAOYSA-N,KALGDOIBBAGTAY,Nc1ccc(C23CC4CC(CC(CO)(C4)C2)C3)cc1,geom_drugs,True,batch5,-6.617424964904785,0.2520910799503326,2.821906089782715,1.8217500448226929,1.684788703918457,0.9148674011230468,1.0,1.0,0.6842105388641357,2.0,1.9183504581451416,0.0,0.0,4.7551703453063965,0.8669058680534363,0.0,0.7583817839622498,0.0,0.0,11.0,22.0,1.0,1.0,0.0,0.1493367552757263,-6.617424964904785
KAMDRDMOIHSXAL-UHFFFAOYSA-N,KAMDRDMOIHSXAL,O=[N+]([O-])c1cnccc1Nc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.080572128295898,0.376601368188858,2.958575963973999,2.4182400703430176,2.019479513168335,0.7261075377464294,0.8948096632957458,0.8073705434799194,0.5882353186607361,0.0,2.2015368938446045,0.0,0.0276445373892784,4.764951229095459,0.4987684786319732,0.0509934015572071,0.3534820675849914,0.0,0.0,5.0,14.0,1.0,1.0,0.0268666669726371,0.1901669651269912,-5.080572128295898
KAMYXZWXUXQEAD-UHFFFAOYSA-N,KAMYXZWXUXQEAD,CCc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1,geom_drugs,True,batch5,-7.381176948547363,0.2451819032430648,3.0782501697540283,4.271096706390381,2.6010501384735107,0.940616488456726,1.0,1.0,0.6499999761581421,2.0,1.6202884912490845,0.0,0.0,3.9302942752838135,0.553922712802887,0.0,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.2344721555709839,-7.381176948547363
KASJAHNEUJSZQP-UHFFFAOYSA-N,KASJAHNEUJSZQP,COC(=O)c1c(C)nn(-c2ccccc2)c1N,geom_drugs,True,batch5,-5.673861980438232,0.3867509663105011,2.0607047080993652,1.6584503650665283,2.460119247436523,0.7526308298110962,1.0,0.86733478307724,0.7647058963775635,0.0,2.135262250900269,0.0,0.0390493012964725,4.0532989501953125,0.7061143517494202,0.0468454882502555,0.4828156232833862,0.0,0.0,4.0,14.0,3.0,2.0,0.101400002837181,0.1787578761577606,-5.673861980438232
KBEYYNMHHDIIHQ-CMDGGOBGSA-N,KBEYYNMHHDIIHQ,CCN1C(=O)/C(=C\N2CCN(C)CC2)SC1=S,geom_drugs,True,batch5,-6.343963623046875,0.3252897262573242,0.1867648959159851,1.8348387479782104,3.2533726692199707,0.8591254353523254,1.0,0.949233889579773,0.8823529481887817,0.0,2.2602739334106445,0.0,0.0673583596944809,4.880081653594971,0.3943144381046295,0.1364141553640365,1.0,0.0,0.0,5.0,19.0,4.0,1.0,0.0,0.2208866626024246,-6.343963623046875
KBINWAMUARSJPG-YFHOEESVSA-N,KBINWAMUARSJPG,O=C1NCCN/C1=C\C(=O)c1ccc(Cl)cc1,geom_drugs,True,batch5,-5.813068389892578,0.3633924722671509,1.7734955549240112,1.3790831565856934,2.3352108001708984,0.7597993016242981,1.0,0.9192217588424684,0.8235294222831726,0.0,2.3196520805358887,0.0,0.0,3.3521063327789307,0.0,0.0,0.3833369612693786,0.0,0.0,4.0,17.0,4.0,2.0,0.0,0.1332425475120544,-5.813068389892578
KBJLPKYOMLJEHI-UHFFFAOYSA-N,KBJLPKYOMLJEHI,Cc1cc(C(=O)CSc2ccccc2)cc(C)c1O,geom_drugs,True,batch5,-5.6077985763549805,0.2758315205574035,2.549592971801758,3.6225509643554688,2.8553273677825928,0.9034838676452636,1.0,1.0,0.6842105388641357,0.0,2.2645533084869385,0.0,0.0,8.738926887512207,0.1438630074262619,0.0,0.358815997838974,0.0,0.0,3.0,20.0,1.0,0.0,0.0,0.368010550737381,-5.6077985763549805
KBRHMOXICLSVTL-UHFFFAOYSA-N,KBRHMOXICLSVTL,CC(NC(=O)c1ccccc1N)c1ccccc1,geom_drugs,True,batch5,-5.233590126037598,0.3111565709114074,2.5458691120147705,3.67254900932312,2.7429230213165283,0.8309103846549988,1.0,0.9929835200309752,0.7777777910232544,0.0,2.1551361083984375,0.0,0.0,3.4256882667541504,0.0,0.0,0.3423222005367279,1.0,0.3062783181667328,7.0,18.0,3.0,1.0,0.0,0.1705687195062637,-5.233590126037598
KBTHNNVIBNKOBX-UHFFFAOYSA-N,KBTHNNVIBNKOBX,NC(=O)c1ncc(C(F)(F)F)cc1Oc1cccc(F)c1,geom_drugs,True,batch5,-6.136562347412109,0.2768555879592895,4.114563941955566,4.693408489227295,1.8030052185058592,0.8198996186256409,0.8742091655731201,0.8183004260063171,0.523809552192688,1.0,1.8498759269714355,0.0,3.2674961403245106e-05,7.777275085449219,0.1811851561069488,0.0123032378032803,0.4422549903392792,0.0,0.0,5.0,13.0,1.0,2.0,0.021708333864808,0.1822306364774704,-6.136562347412109
KCJSRFXVABQXRY-UHFFFAOYSA-N,KCJSRFXVABQXRY,C=C(C)Cc1c(C)nc(-c2ccccc2)[nH]c1=O,geom_drugs,True,batch5,-5.565988063812256,0.3089486360549927,1.206168293952942,2.4860148429870605,3.025953769683838,0.8344659209251404,1.0,1.0,0.8888888955116272,0.0,2.353078603744507,0.0,0.0,1.9265415668487549,0.306126594543457,0.0,0.7882629036903381,0.0,0.0,11.0,23.0,3.0,1.0,0.0,0.1711695492267608,-5.565988063812256
KCKDGTWYHOHJBD-RIYZIHGNSA-N,KCKDGTWYHOHJBD,Cc1cc(C)nc(N/N=C/c2ccncc2)n1,geom_drugs,True,batch5,-5.064103603363037,0.3538229465484619,2.7972402572631836,3.734145641326904,2.8635425567626953,0.7579641342163086,0.9958060383796692,0.7238799929618835,0.6470588445663452,1.0,2.0558810234069824,0.0,0.0,2.058725118637085,0.0683077797293663,0.0,0.7868451476097107,0.0,0.0,7.0,15.0,4.0,0.0,0.0408000014722347,0.1751557290554046,-5.064103603363037
KCMMFCBQZYILID-UHFFFAOYSA-N,KCMMFCBQZYILID,CC(C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCCC1,geom_drugs,True,batch5,-5.535330295562744,0.332392930984497,1.5397831201553345,1.161500334739685,2.804877996444702,0.8867383599281311,1.0,1.0,0.7777777910232544,0.0,2.4467334747314453,0.0,0.111592411994934,2.228869676589966,0.8209352493286133,0.1412634402513504,1.0,0.0,0.0,3.0,25.0,3.0,2.0,0.0,0.1655644178390503,-5.535330295562744
KCOISEZNGBXGMD-UHFFFAOYSA-O,KCOISEZNGBXGMD,CCCOc1ccc(C2=CSC3=NCC[NH+]23)cc1,geom_drugs,True,batch5,-5.876865386962891,0.305274099111557,1.8550496101379397,1.304687261581421,2.304873466491699,0.8594982028007507,1.0,1.0,0.7777777910232544,0.0,2.278960704803467,0.0,0.0233076680451631,5.7311787605285645,0.643369734287262,0.1156419664621353,0.2827717661857605,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.123228333890438,-5.876865386962891
KCVBFGIOTMADBV-UHFFFAOYSA-N,KCVBFGIOTMADBV,CCc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C,geom_drugs,True,batch5,-4.197807312011719,0.2011803984642028,5.247685432434082,4.298262119293213,0.9535921812057496,0.8463369011878967,0.5970152020454407,0.5970152020454407,0.3684210479259491,0.0,2.3788530826568604,0.0,0.0,8.39775562286377,0.4520424604415893,0.0,0.2826814353466034,0.0,0.0,3.0,11.0,0.0,0.0,0.0,0.1249156594276428,-4.197807312011719
KDFJCXJFHLCCRU-UHFFFAOYSA-N,KDFJCXJFHLCCRU,CC(O)(c1ccccc1)C(c1ccccc1)C1CCCCN1,geom_drugs,True,batch5,-5.873137950897217,0.2839603126049042,3.3593955039978027,3.945253133773804,1.6575828790664673,1.0702508687973022,1.0,1.0,0.5909090638160706,1.0,1.972209930419922,0.0,0.0944264456629753,4.437250137329102,0.6033302545547485,0.1384512335062027,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.3895932137966156,-5.873137950897217
KDINDFARRDVWAD-UHFFFAOYSA-N,KDINDFARRDVWAD,CC(=O)NCCOc1cccc2cccnc12,geom_drugs,True,batch5,-5.5850701332092285,0.3497979044914245,0.5911428928375244,1.810202956199646,3.371647357940674,0.7642723917961121,1.0,1.0,0.8823529481887817,1.0,2.0207512378692627,0.0,0.0,4.602165699005127,0.4219517409801483,0.0,0.7617451548576355,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.2695565521717071,-5.5850701332092285
KDQWNNPVCBUWRB-UHFFFAOYSA-N,KDQWNNPVCBUWRB,C=C(C)CC1(NC(C)c2ccccc2)CCCCC1,geom_drugs,True,batch5,-4.972978115081787,0.2976743578910827,3.921980381011963,3.739904165267944,1.004825234413147,1.0052186250686646,1.0,0.9232904314994812,0.5263158082962036,1.0,2.056034564971924,0.0,0.1166013404726982,2.9750216007232666,0.6972182989120483,0.1180861666798591,1.0,0.0,0.0,8.0,19.0,1.0,1.0,0.0,0.1531218141317367,-4.972978115081787
KDRBTENOJOWZBC-UHFFFAOYSA-N,KDRBTENOJOWZBC,Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2cc1C,geom_drugs,True,batch5,-4.952510356903076,0.2326950281858444,4.353492259979248,5.084026336669922,1.4628652334213257,1.0071684122085571,0.927312195301056,0.8714034557342529,0.4761904776096344,1.0,2.099208354949951,0.0,0.012984924018383,5.258213996887207,0.2761168181896209,0.0748882591724395,0.3510391414165497,0.0,0.0,5.0,17.0,1.0,2.0,0.0,0.1609356105327606,-4.952510356903076
KDYGYWQAKAIKPR-UHFFFAOYSA-N,KDYGYWQAKAIKPR,CCCn1c(=N)n(CC(=O)O)c2ccccc21,geom_drugs,True,batch5,-4.079747200012207,0.3353987336158752,4.3397135734558105,4.325341701507568,0.9185875058174132,0.7749677300453186,0.8685922026634216,0.520400881767273,0.6470588445663452,0.0,2.1040375232696533,0.0,0.0376847721636295,4.15692138671875,0.347322553396225,0.0473790764808654,1.0,0.0,0.0,2.0,9.0,5.0,2.0,0.1835000067949295,0.1523585468530655,-4.079747200012207
KECVYBAUBFEMBT-UHFFFAOYSA-N,KECVYBAUBFEMBT,CCOC(=O)c1c(N)sc2c1CCC(CC)C2,geom_drugs,True,batch5,-5.873234748840332,0.3012878596782684,0.3533434271812439,1.7037287950515747,3.3241922855377197,0.847741961479187,1.0,1.0,0.8823529481887817,1.0,1.7755517959594729,0.0,0.0225692428648471,3.315056800842285,0.0,0.0452881194651126,0.6756759881973267,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.1924174278974533,-5.873234748840332
KEFPCGXODAAGLR-UHFFFAOYSA-N,KEFPCGXODAAGLR,CCN(CC)CC(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch5,-6.508293151855469,0.3247889280319214,0.4468801617622375,1.819396734237671,3.3305411338806152,0.8206164836883545,1.0,1.0,1.0,1.0,2.0067694187164307,0.0,0.0377285704016685,4.6407694816589355,0.0,0.1267883479595184,0.9235516786575316,0.0,0.0,6.0,26.0,3.0,1.0,0.0,0.1137085631489753,-6.508293151855469
KERLEOIXXXEECL-UHFFFAOYSA-N,KERLEOIXXXEECL,Cc1noc(-c2ccccc2)c1C1(O)CCCCCCC1,geom_drugs,True,batch5,-5.399182319641113,0.2448872476816177,4.141146183013916,4.8242106437683105,1.468361258506775,1.00868821144104,1.0,1.0,0.4761904776096344,1.0,2.010714292526245,0.0,0.0,5.369000434875488,0.0,0.0,0.4402186572551727,0.0,0.0,6.0,24.0,1.0,1.0,0.0,0.2021334767341613,-5.399182319641113
KEUFFISILHOPIT-UHFFFAOYSA-N,KEUFFISILHOPIT,CCCCc1c(CCC)c(=N)c2ccccc2n1C,geom_drugs,True,batch5,-4.6169304847717285,0.253239095211029,4.112313747406006,4.326968669891357,1.178790807723999,0.9647024869918824,1.0,1.0,0.5789473652839661,1.0,2.0530381202697754,0.0,0.0062910835258662,6.333375930786133,0.2588982880115509,0.1464657932519912,0.8857195377349854,0.0,0.0,9.0,26.0,1.0,1.0,0.0,0.2966774106025696,-4.6169304847717285
KEWKHWSOEKBVJT-DEDYPNTBSA-N,KEWKHWSOEKBVJT,FC(F)(F)c1ccccc1NC(=S)N/N=C1\CC2CC=CC12,geom_drugs,True,batch5,-5.75427770614624,0.2534561157226562,2.838252305984497,3.842283964157105,2.0774762630462646,0.9542078971862792,1.0,0.8973469734191895,0.5909090638160706,1.0,2.057323694229126,0.0,0.0025514406152069,5.715543746948242,0.497757226228714,0.012411804869771,0.3905783593654632,0.0,0.0,11.0,18.0,3.0,1.0,0.0,0.3093197643756866,-5.75427770614624
KFFAKWRRVWWSLL-UHFFFAOYSA-N,KFFAKWRRVWWSLL,CSc1nc(Cl)cc(Nc2ccc(O)cc2)n1,geom_drugs,True,batch5,-5.796489715576172,0.3365809619426727,2.19525146484375,3.5336263179779053,2.253413677215576,0.7809892296791077,1.0,0.86733478307724,0.7647058963775635,1.0,1.7379544973373413,0.0,0.0,2.298275947570801,0.9638766646385192,0.0,0.5626024603843689,1.0,0.8523269295692444,8.0,14.0,3.0,2.0,0.0,0.1589133292436599,-5.796489715576172
KFGFMTOKVSTESI-UHFFFAOYSA-N,KFGFMTOKVSTESI,Cc1ccc(N2C(=O)NC3(CCCCC3)C2=O)cc1,geom_drugs,True,batch5,-7.22652530670166,0.2984062731266022,0.2849252820014953,1.9032098054885864,3.3857836723327637,0.8673548102378845,1.0,1.0,0.9473684430122375,0.0,2.2755014896392822,0.0,0.0167919676750898,1.2364521026611328,0.710982620716095,0.0440260134637355,1.0,1.0,0.4778504371643066,9.0,24.0,4.0,1.0,0.0,0.1491095870733261,-7.22652530670166
KFJHOVMZQHKPOG-NTEUORMPSA-N,KFJHOVMZQHKPOG,C/C(=N\NC(=O)c1cccs1)c1ccncc1,geom_drugs,True,batch5,-5.3177080154418945,0.3598668575286865,2.369236469268799,3.451380729675293,1.9220024347305296,0.7641863822937012,1.0,0.94516521692276,0.8235294222831726,0.0,2.225050449371338,0.0,0.0,2.9876303672790527,0.0,0.0,0.5069993138313293,0.0,0.0,3.0,18.0,3.0,0.0,0.0,0.1862605214118957,-5.3177080154418945
KFRGDVNNAPFDCF-UHFFFAOYSA-N,KFRGDVNNAPFDCF,CC(=O)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch5,-5.8295578956604,0.3551989495754242,0.9112097024917604,1.4639226198196411,3.080409288406372,0.8116989135742188,1.0,0.9711086750030518,0.7647058963775635,1.0,1.853588581085205,0.0,0.0918273478746414,1.82424795627594,0.9195570945739746,0.147390216588974,1.0,0.0,0.0,10.0,19.0,3.0,3.0,0.0,0.1029524356126785,-5.8295578956604
KFZOAGASAIYUTQ-UHFFFAOYSA-N,KFZOAGASAIYUTQ,CC1(C)C2(C#N)C(N)=NC3(OCCO3)C12C#N,geom_drugs,True,batch5,-3.78094482421875,0.2798964977264404,4.925635814666748,4.075818061828613,1.139630913734436,0.7411899566650391,0.6458956599235535,0.47258260846138,0.4705882370471954,1.0,2.0970351696014404,0.0,0.0,3.0254571437835693,0.6094162464141846,0.0,0.7539660930633545,1.0,0.3233938813209533,5.0,9.0,3.0,3.0,0.3701666593551636,0.1496160924434662,-3.78094482421875
KGDQRWDMFNBNTH-UHFFFAOYSA-N,KGDQRWDMFNBNTH,COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1sccc1C,geom_drugs,True,batch5,-3.0187416076660156,0.1831155121326446,5.085722923278809,5.059401512145996,0.4071821570396423,1.114293932914734,0.7253644466400146,0.6079601049423218,0.375,0.0,2.176539659500122,0.0,0.0026981658302247,7.1778364181518555,0.4391767084598541,0.1409447640180587,0.1171003356575965,0.0,0.0,2.0,10.0,2.0,1.0,0.0,0.190727099776268,-3.0187416076660156
KGFJYCDTAMUZNR-UHFFFAOYSA-N,KGFJYCDTAMUZNR,Cc1c(Cl)cccc1NC(=S)NCc1cccs1,geom_drugs,True,batch5,-5.526191234588623,0.2816503942012787,2.699540853500366,3.636295795440674,2.122356653213501,0.8880286812782288,1.0,0.8592575192451477,0.6666666865348816,0.0,2.113447904586792,0.0,0.0,4.449294090270996,0.0,0.0,0.2815267145633697,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1535930186510086,-5.526191234588623
KGKAWEGBSNFGMT-UHFFFAOYSA-N,KGKAWEGBSNFGMT,CSc1cccc(NC(=O)Nc2ccccc2)c1,geom_drugs,True,batch5,-5.772135257720947,0.3010806739330292,3.840720176696778,4.553333282470703,2.136915922164917,0.8376200795173645,1.0,0.7716982960700989,0.6111111044883728,1.0,1.8209426403045657,0.0,0.0090014822781085,5.096430778503418,0.2609769403934479,0.0442408733069896,0.6639965176582336,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.1397102922201156,-5.772135257720947
KHIYXJSRXXRWGN-UHFFFAOYSA-N,KHIYXJSRXXRWGN,Cc1c(-c2ccco2)[n+](=O)c2c(n1[O-])CCCCC2,geom_drugs,True,batch5,-5.122532367706299,0.2490352988243103,5.15438175201416,6.300960540771484,2.536553382873535,0.852817177772522,0.8372625708580017,0.7757669687271118,0.4210526347160339,1.0,1.859060287475586,0.0,0.0030991239473223,6.534902572631836,0.0365916825830936,0.0999490022659301,0.03633963316679,0.0,0.0,2.0,16.0,1.0,1.0,0.0136666670441627,0.2119067013263702,-5.122532367706299
KHJIADKXPXTFQQ-UHFFFAOYSA-N,KHJIADKXPXTFQQ,NC(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1,geom_drugs,True,batch5,-7.927938938140869,0.367567241191864,0.6503822803497314,2.3617215156555176,3.02891206741333,0.742250919342041,1.0,1.0,0.9411764740943908,1.0,1.7427043914794922,0.0,0.0,4.97166109085083,0.3392924070358276,0.0,0.6474591493606567,0.0,0.0,2.0,19.0,3.0,2.0,0.1993750035762787,0.2054433077573776,-7.927938938140869
KHLWKNKJEBRTHL-UHFFFAOYSA-N,KHLWKNKJEBRTHL,Cc1ccc(NS(=O)(=O)c2cn(C)cn2)cc1,geom_drugs,True,batch5,-5.414018154144287,0.3506380915641784,1.1555200815200806,2.600372314453125,3.0807271003723145,0.7757992744445801,1.0,0.7198113203048706,0.8235294222831726,0.0,2.2182605266571045,0.0,0.0,2.2552237510681152,0.9807538986206056,0.0,0.6838489174842834,0.0,0.0,8.0,13.0,5.0,1.0,0.066500000655651,0.2101050168275833,-5.414018154144287
KHQXJRWJHCVXGZ-UHFFFAOYSA-N,KHQXJRWJHCVXGZ,Cc1cc(C)c(C)c(OCCCn2ccnc2)c1,geom_drugs,True,batch5,-5.429901599884033,0.3599248826503753,0.7373059988021851,2.361562013626098,3.0254807472229004,0.8798566460609436,1.0,1.0,0.9444444179534912,1.0,1.8001776933670044,0.0,0.1885248869657516,3.5070316791534424,0.6330323815345764,0.1930206418037414,0.4973500370979309,0.0,0.0,10.0,27.0,3.0,1.0,0.0,0.2265931814908981,-5.429901599884033
KHQZSUXWJWCJLL-UHFFFAOYSA-N,KHQZSUXWJWCJLL,O=[N+]([O-])c1ccc(Cl)cc1CN1CCCCCC1,geom_drugs,True,batch5,-4.719762325286865,0.3120361566543579,3.696911096572876,4.679990291595459,2.107814311981201,0.8671827912330627,1.0,0.953302562236786,0.5,0.0,2.426933526992798,0.0,0.0468948930501937,4.409698963165283,0.0,0.1352194398641586,0.6401068568229675,0.0,0.0,8.0,22.0,1.0,1.0,0.0,0.1220796331763267,-4.719762325286865
KHWMXALDGHPVGM-UHFFFAOYSA-N,KHWMXALDGHPVGM,O=C(Nc1cccc(Cl)c1)NC1CC2CCC1C2,geom_drugs,True,batch5,-5.911599636077881,0.295069932937622,3.1540839672088623,4.0305914878845215,2.6360738277435303,0.8545663356781006,1.0,0.9014156460762024,0.6111111044883728,1.0,1.9264386892318728,0.0,0.0170857738703489,4.202290058135986,0.0,0.0439274609088897,0.5827057957649231,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.1631856113672256,-5.911599636077881
KHWXWKRNQJVKFC-UHFFFAOYSA-N,KHWXWKRNQJVKFC,COC(=O)c1ccsc1NC(=O)c1ccc(Cl)s1,geom_drugs,True,batch5,-4.371971130371094,0.2809559404850006,3.100750207901001,3.7259929180145264,1.6629581451416016,0.8147096633911133,0.8688324093818665,0.58201664686203,0.6111111044883728,1.0,1.7904092073440552,0.0,0.0043312394991517,5.80381441116333,0.1887127608060836,0.0471796728670597,0.6681453585624695,0.0,0.0,3.0,9.0,3.0,1.0,0.0,0.1577563434839248,-4.371971130371094
KIIVDKWRWQKMOG-UHFFFAOYSA-N,KIIVDKWRWQKMOG,CC(C)(C)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1,geom_drugs,True,batch5,-6.224936485290527,0.2580979168415069,2.528000831604004,3.78371524810791,2.290703296661377,0.9798709750175476,1.0,1.0,0.7142857313156128,0.0,2.394460439682007,0.0,0.0,2.15340805053711,0.0,0.0,0.5860379934310913,0.0,0.0,2.0,17.0,2.0,1.0,0.0,0.2018239647150039,-6.224936485290527
KILAMDRZWNVWOQ-MDWZMJQESA-N,KILAMDRZWNVWOQ,CC(=O)N/N=C(\C)c1ccc2c(c1)OCCO2,geom_drugs,True,batch5,-4.951077461242676,0.3617544174194336,1.4432926177978516,1.2916624546051023,2.7357828617095947,0.7618350982666016,1.0,0.9192217588424684,0.7647058963775635,0.0,2.311903238296509,0.0,0.0,4.555968284606934,0.0,0.0,0.2711337804794311,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.3027210831642151,-4.951077461242676
KILDDABAUQNOMB-UHFFFAOYSA-N,KILDDABAUQNOMB,CCc1ccccc1NC(=O)Nc1cc(F)ccc1F,geom_drugs,True,batch5,-5.544220924377441,0.3009341657161712,1.0715436935424805,2.7890310287475586,2.6918387413024902,0.8658924698829651,1.0,1.0,0.8999999761581421,0.0,2.324533462524414,0.0,0.0208227112889289,3.0750088691711426,0.0,0.041808396577835,0.5014486908912659,0.0,0.0,6.0,24.0,3.0,2.0,0.0,0.145879328250885,-5.544220924377441
KIOXXESLIGTOSR-UHFFFAOYSA-N,KIOXXESLIGTOSR,NC(=O)c1cccnc1Oc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-6.484437942504883,0.3279412388801574,1.3577897548675537,1.0751527547836304,2.6098198890686035,0.79228675365448,1.0,1.0,0.9444444179534912,1.0,1.6965584754943848,0.0,0.0,2.609873056411743,0.1469078212976455,0.0,0.6647838354110718,0.0,0.0,5.0,16.0,4.0,2.0,0.0868333354592323,0.245758518576622,-6.484437942504883
KIQZZJSJAWMGKI-UHFFFAOYSA-O,KIQZZJSJAWMGKI,O=C(C[NH+]1CCCC1)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,-6.40684175491333,0.3384202420711517,1.9280089139938352,3.023831367492676,2.246197462081909,0.8709390759468079,1.0,1.0,0.7777777910232544,1.0,2.0019569396972656,0.0,0.1317439526319503,3.8000409603118896,0.6343549489974976,0.1441526114940643,1.0,0.0,0.0,9.0,21.0,3.0,2.0,0.0,0.1982268244028091,-6.40684175491333
KIXCLOXRBQEGGX-UHFFFAOYSA-N,KIXCLOXRBQEGGX,COc1ccc(CNC(=O)Cc2cccs2)cc1,geom_drugs,True,batch5,-5.324576377868652,0.2997077405452728,0.9759238958358764,1.1487146615982056,3.024544477462769,0.8502939343452454,1.0,1.0,0.8333333134651184,0.0,2.1178762912750244,0.0,0.0,2.048414945602417,0.4975039362907409,0.0,0.5044606924057007,1.0,0.5098086595535278,4.0,20.0,3.0,2.0,0.0,0.1444302797317505,-5.324576377868652
KIXXHLWVEHZYAI-UHFFFAOYSA-N,KIXXHLWVEHZYAI,CCC1(C)N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-],geom_drugs,True,batch5,-8.158651351928711,0.269278734922409,0.7161476016044617,2.1659727096557617,3.3443963527679443,0.8940501809120178,1.0,1.0,0.9473684430122375,1.0,2.048337936401367,0.0,0.0,1.3907716274261477,0.700570285320282,0.0,0.8493346571922302,0.0,0.0,18.0,29.0,4.0,2.0,0.0,0.1853574365377426,-8.158651351928711
KIXYIVXVBMJTJS-UHFFFAOYSA-N,KIXYIVXVBMJTJS,CC1(C)C(c2ccccc2)=NC(c2ccc(F)cc2)N1O,geom_drugs,True,batch5,-6.256155967712402,0.2547455132007599,2.690976858139038,2.044234275817871,2.812652111053467,0.9425376057624816,1.0,1.0,0.7142857313156128,1.0,1.983256220817566,0.0,0.0,3.633242130279541,0.2450066804885864,0.0,0.3461998105049133,1.0,0.7567965388298035,8.0,20.0,3.0,1.0,0.0,0.1592229902744293,-6.256155967712402
KIYYTNZTMXTARW-UHFFFAOYSA-N,KIYYTNZTMXTARW,CNC(=O)NC(=O)COc1c(F)c(F)cc(F)c1F,geom_drugs,True,batch5,-6.11650276184082,0.3703276515007019,1.1442480087280271,2.6787049770355225,2.857478141784668,0.7514551877975464,1.0,0.9443694949150084,0.8947368264198303,1.0,2.0582475662231445,0.0,0.0226629264652729,4.763291835784912,0.3919999301433563,0.0417500473558902,0.9072348475456238,0.0,0.0,3.0,16.0,4.0,2.0,0.0990666672587394,0.6212199926376343,-6.11650276184082
KJHFOKLYIDHBEJ-UHFFFAOYSA-N,KJHFOKLYIDHBEJ,COc1ccc(CNc2cccc(F)c2)cc1Br,geom_drugs,True,batch5,-6.077272415161133,0.2947105169296264,3.316547393798828,4.534192085266113,2.0603291988372803,0.8415197134017944,1.0,0.9698926210403442,0.6666666865348816,1.0,1.922822117805481,0.0,0.0,2.987607955932617,0.6444811820983887,0.0,1.0,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1606056541204452,-6.077272415161133
KJNDIWBXKRQJHC-UHFFFAOYSA-N,KJNDIWBXKRQJHC,CN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1,geom_drugs,True,batch5,-5.041269779205322,0.3374545872211456,0.2889744937419891,1.49544095993042,3.2124674320220947,0.8139067888259888,1.0,1.0,0.9411764740943908,0.0,2.231933355331421,0.0,0.0335659012198448,4.8978400230407715,0.0,0.138009563088417,0.8034014105796814,0.0,0.0,6.0,21.0,5.0,1.0,0.0,0.1598882526159286,-5.041269779205322
KJOYVHWQVBKBBJ-UHFFFAOYSA-N,KJOYVHWQVBKBBJ,Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1,geom_drugs,True,batch5,-4.829068183898926,0.3602455556392669,2.2313196659088135,3.8118176460266113,2.3012709617614746,0.7755699157714844,0.9999479055404664,0.6201061010360718,0.7058823704719543,0.0,2.1287453174591064,0.0,0.0209779180586338,3.5985326766967773,0.0,0.0436552986502647,0.5353493094444275,0.0,0.0,1.0,11.0,4.0,0.0,0.0,0.1612459272146225,-4.829068183898926
KKDKAWKYGCUOGR-UHFFFAOYSA-N,KKDKAWKYGCUOGR,Cc1sc(N)c(C(=O)c2cccc(C(F)(F)F)c2)c1C,geom_drugs,True,batch5,-6.096977710723877,0.2814160585403442,2.9503915309906006,3.746300220489502,1.9571373462677,0.8745806217193604,1.0,0.9934038519859314,0.699999988079071,1.0,2.016404867172241,0.0,0.0088237421587109,2.490950107574463,0.0,0.0100054908543825,0.7755706310272217,1.0,0.6634753942489624,7.0,16.0,1.0,1.0,0.0,0.1363122314214706,-6.096977710723877
KKDWZHGVYHQLIP-UHFFFAOYSA-N,KKDWZHGVYHQLIP,CCn1ncc(Br)c1C(=O)Nc1ncc(C)s1,geom_drugs,True,batch5,-4.84952449798584,0.288520872592926,3.5006868839263916,2.9166080951690674,1.1371721029281616,0.7998279333114624,0.8646905422210693,0.5722878575325012,0.5882353186607361,1.0,1.9302449226379397,0.0,0.0,3.0383150577545166,0.6776930689811707,0.0,0.719211757183075,1.0,0.2833053171634674,6.0,11.0,3.0,0.0,0.0,0.1398596614599228,-4.84952449798584
KKMQHNYYZJQPDS-UHFFFAOYSA-N,KKMQHNYYZJQPDS,CCC(=O)Nc1cc2c(cc1C(C)=O)OCCO2,geom_drugs,True,batch5,-6.189170837402344,0.3207612633705139,2.776721715927124,3.770047426223755,1.9301011562347412,0.8020071387290955,1.0,0.8932783007621765,0.7222222089767456,1.0,1.843503713607788,0.0,0.0,5.261457443237305,0.3934487402439117,0.0,0.7473068237304688,0.0,0.0,4.0,16.0,3.0,3.0,0.0463000014424324,0.160699114203453,-6.189170837402344
KKNFCXADGGSAHU-UHFFFAOYSA-N,KKNFCXADGGSAHU,Cc1ccc(C)c(C(C)NC(=O)c2ccccc2Br)c1,geom_drugs,True,batch5,-5.0475358963012695,0.2481648027896881,3.62556266784668,4.717280864715576,3.20908522605896,0.9793835282325744,1.0,1.0,0.550000011920929,1.0,2.0802793502807617,0.0,0.0,6.203193664550781,0.0,0.0,0.1511860638856887,0.0,0.0,5.0,23.0,1.0,0.0,0.0,0.1530967354774475,-5.0475358963012695
KKNJEDSCDKBVQZ-UHFFFAOYSA-N,KKNJEDSCDKBVQZ,CCOCCCNC(=O)Cc1ccc(F)cc1,geom_drugs,True,batch5,-2.764875888824463,0.3139640688896179,2.1827831268310547,3.658198595046997,2.487856149673462,0.8264946341514587,1.0,1.0,0.7647058963775635,0.0,2.3413190841674805,0.0,0.0,2.858081102371216,0.0,0.0,0.5316318869590759,0.0,0.0,8.0,25.0,3.0,2.0,0.0,0.3139268755912781,-2.764875888824463
KKOVVSSAMCXBED-UHFFFAOYSA-N,KKOVVSSAMCXBED,O=c1c2[nH]c3ccccc3c2ncn1C1CCCCC1,geom_drugs,True,batch5,-7.695275783538818,0.2845658957958221,0.9902451634407043,1.3443876504898071,3.0008385181427,0.8810609579086304,1.0,1.0,0.8500000238418579,0.0,2.23181676864624,0.0,0.0,1.7212334871292114,0.3673362731933594,0.0,0.8398236632347107,0.0,0.0,0.0,23.0,4.0,1.0,0.0,0.172636792063713,-7.695275783538818
KKTPCHHUTQCTMD-UHFFFAOYSA-N,KKTPCHHUTQCTMD,Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C,geom_drugs,True,batch5,-5.635381698608398,0.2571808099746704,0.1913360059261322,1.7620586156845093,3.351435422897339,0.9869247078895568,1.0,1.0,0.8095238208770752,0.0,2.2848901748657227,0.0,0.0,2.4464032649993896,0.0,0.0,0.9245861768722534,0.0,0.0,3.0,22.0,3.0,0.0,0.0,0.1594652533531189,-5.635381698608398
KLBQZWRITKRQQV-MRXNPFEDSA-N,KLBQZWRITKRQQV,CSc1ccc2c(c1)N(CC[C@H]1CCCCN1C)c1ccccc1S2,geom_drugs,True,batch5,-4.575544834136963,0.2018771022558212,5.119699001312256,5.645762920379639,1.1469498872756958,1.2388817071914673,0.8469914197921753,0.6979365348815918,0.3600000143051147,1.0,1.8261871337890625,0.0,0.0002361028891755,7.922132968902588,0.0,0.1244985535740852,0.7729541063308716,0.0,0.0,3.0,14.0,1.0,1.0,0.0,0.1725531369447708,-4.575544834136963
KLGQSVMIPOVQAX-UHFFFAOYSA-N,KLGQSVMIPOVQAX,Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,geom_drugs,True,batch5,-5.895487308502197,0.2859376072883606,2.4783101081848145,3.897122621536255,2.3591339588165283,0.8779641389846802,1.0,1.0,0.7142857313156128,0.0,2.283670425415039,0.0,3.565820588846691e-05,7.729729175567627,0.199726715683937,0.0120490100234746,0.4088135361671448,0.0,0.0,8.0,19.0,3.0,1.0,0.0,0.2464651018381118,-5.895487308502197
KLLJJRPAXNCRMB-UHFFFAOYSA-N,KLLJJRPAXNCRMB,CCCC(=O)Nc1sc2c(c1C#N)CCCC2,geom_drugs,True,batch5,-5.391109943389893,0.3053945302963257,2.166966438293457,1.828760266304016,2.9115400314331055,0.8242867588996887,1.0,0.94516521692276,0.8235294222831726,1.0,1.7670400142669678,0.0,0.0,4.023824691772461,0.5683069825172424,0.0,0.6188406944274902,0.0,0.0,3.0,18.0,3.0,1.0,0.0,0.1471439749002456,-5.391109943389893
KLMPESFPQQDIQC-UHFFFAOYSA-N,KLMPESFPQQDIQC,COC(=O)c1cc(C)sc1NC(=O)c1ccco1,geom_drugs,True,batch5,-4.274295330047607,0.2945851385593414,3.624687671661377,3.987217664718628,1.3446797132492063,0.7895340323448181,0.8493278622627258,0.59416264295578,0.6111111044883728,1.0,1.7810343503952026,0.0,0.0049639395438134,5.7046732902526855,0.1871487647294998,0.0476410165429115,0.6793667078018188,0.0,0.0,3.0,9.0,4.0,2.0,0.1138666644692421,0.2667726874351501,-4.274295330047607
KLQXWCKMMSVBEF-UHFFFAOYSA-N,KLQXWCKMMSVBEF,CC1(C)Cc2cccc(C(=O)Nc3ccncc3)c2O1,geom_drugs,True,batch5,-4.573075771331787,0.2836583852767944,2.6233463287353516,3.796638250350952,2.342374563217163,0.8831828236579895,1.0,0.86733478307724,0.699999988079071,0.0,2.4379513263702393,0.0,0.0,3.244736671447754,0.0,0.0,0.6894605755805969,0.0,0.0,3.0,14.0,4.0,2.0,0.0,0.1465535461902618,-4.573075771331787
KLSYDEQCWSRPKR-UHFFFAOYSA-N,KLSYDEQCWSRPKR,O=C1C=C(NCC2CCCO2)C2(CCCCC2)O1,geom_drugs,True,batch5,-4.754217147827148,0.2716981470584869,3.9713947772979736,3.501131057739258,1.3002811670303345,0.8655770421028137,0.9191147685050964,0.7757669687271118,0.5,1.0,1.8560338020324707,0.0,0.0226675439625978,4.887335777282715,0.7519057393074036,0.04618751257658,0.1399111896753311,1.0,0.2425959557294845,7.0,17.0,2.0,2.0,0.0,0.1441155076026916,-4.754217147827148
KLVRHZIOWMWJOC-JXMROGBWSA-N,KLVRHZIOWMWJOC,CN(C)c1ccc(/C=C2/NC(=O)NC2=O)cc1,geom_drugs,True,batch5,-7.01155424118042,0.3894320130348205,0.3483706414699554,1.930813789367676,3.361037492752075,0.7508817315101624,1.0,0.8932783007621765,0.8823529481887817,0.0,2.101104259490967,0.0,0.0418642871081829,3.459846019744873,0.5770308375358582,0.0425769537687301,0.5608289241790771,0.0,0.0,2.0,16.0,5.0,1.0,0.0240000002086162,0.1510977298021316,-7.01155424118042
KLXLGIAAQJGJFA-UHFFFAOYSA-N,KLXLGIAAQJGJFA,CC(CNC(=O)c1ccccc1Cl)c1ccccc1,geom_drugs,True,batch5,-6.112969875335693,0.2765992879867553,1.4278576374053955,2.5949270725250244,3.0208263397216797,0.9013046622276306,1.0,1.0,0.7894737124443054,0.0,2.354858875274658,0.0,0.0,1.5936589241027832,0.4608509838581085,0.0,1.0,0.0,0.0,2.0,23.0,2.0,1.0,0.0,0.2145781368017196,-6.112969875335693
KLXUKLYHPBIMHM-UHFFFAOYSA-N,KLXUKLYHPBIMHM,Cc1cnc(NC(=O)Cc2ccc(C)c(C)c2)s1,geom_drugs,True,batch5,-5.581504821777344,0.2836548984050751,2.649522066116333,2.2255256175994873,2.8309946060180664,0.8617060780525208,1.0,1.0,0.6666666865348816,1.0,1.9028810262680056,0.0,0.0,3.012951612472534,0.5696814060211182,0.0,0.939979374408722,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.193439781665802,-5.581504821777344
KLYBZSFNZCMXPR-UHFFFAOYSA-N,KLYBZSFNZCMXPR,CCOCC(=O)Nc1nc2ccc(C)cc2s1,geom_drugs,True,batch5,-5.3976874351501465,0.3264592587947845,0.9893998503684998,2.6723122596740723,2.883867025375366,0.7942652106285095,1.0,0.7416861057281494,0.7647058963775635,1.0,2.0406758785247803,0.0,0.0,4.495506763458252,0.215398371219635,0.0,0.5564306974411011,0.0,0.0,3.0,12.0,3.0,0.0,0.0,0.1470343321561813,-5.3976874351501465
KMBJXOGZAYBDSM-UHFFFAOYSA-N,KMBJXOGZAYBDSM,O=C(Cc1ccc(Cl)cc1Cl)Nc1ccncc1Cl,geom_drugs,True,batch5,-6.623764514923096,0.2862534821033478,0.1798134297132492,1.7248766422271729,3.315308094024658,0.8772186636924744,1.0,1.0,0.9473684430122375,0.0,2.3265304565429688,0.0,0.0,1.0606107711791992,0.7926418781280518,0.0,0.7499959468841553,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.2708884477615356,-6.623764514923096
KMZLQPLMSQBZOY-UHFFFAOYSA-N,KMZLQPLMSQBZOY,COc1ccc2nc(C)cc(SCC(=O)O)c2c1,geom_drugs,True,batch5,-4.018159866333008,0.3178772032260895,3.707695245742798,3.991856813430786,1.1260888576507568,0.8210465908050537,0.9766618609428406,0.7457547783851624,0.6111111044883728,1.0,1.992692232131958,0.0,0.0359695740044117,4.9462571144104,0.0,0.1541882455348968,0.54305100440979,0.0,0.0,6.0,14.0,2.0,3.0,0.0,0.2579831480979919,-4.018159866333008
KMZMSABQJYKKBU-UHFFFAOYSA-N,KMZMSABQJYKKBU,O=C(COC(=O)c1c(F)cccc1F)c1ccc[nH]1,geom_drugs,True,batch5,-7.236176013946533,0.3523055613040924,1.513676404953003,2.77864933013916,2.9671108722686768,0.7744516134262085,1.0,0.968676507472992,0.7894737124443054,1.0,1.8244801759719849,0.0,0.0235694926232099,2.9527406692504883,0.0,0.0478650070726871,0.5324846506118774,0.0,0.0,3.0,17.0,3.0,2.0,0.0,0.1446412950754165,-7.236176013946533
KNAYUGWIXSDDAM-AKDYQPJCSA-N,KNAYUGWIXSDDAM,CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4cccnc4)CC2(C3)[C@H]1c1ccccc1,geom_drugs,True,batch5,-4.384867191314697,0.2597591578960418,6.23061990737915,5.41776704788208,0.1946831941604614,1.3997992277145386,1.0,0.94516521692276,0.34375,0.0,2.21248459815979,0.0,0.0216867476701736,5.175491809844971,0.7519223093986511,0.0575321316719055,1.0,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1467752903699875,-4.384867191314697
KNBLMVCXJKGMQR-UHFFFAOYSA-N,KNBLMVCXJKGMQR,O=C(NNC(=O)c1ccccc1Br)c1cccs1,geom_drugs,True,batch5,-5.812819957733154,0.3074683547019958,1.3092213869094849,2.642580509185791,2.665092706680298,0.8211326003074646,1.0,0.9184260368347168,0.8333333134651184,1.0,2.092180013656616,0.0,0.0,3.954857349395752,0.3296696245670318,0.0,0.1073690801858902,0.0,0.0,4.0,14.0,4.0,0.0,0.0,0.1579520106315612,-5.812819957733154
KNCDPROEWFUTIJ-QINSGFPZSA-N,KNCDPROEWFUTIJ,COc1ccc(N/N=C2/CCCCC2=O)cc1,geom_drugs,True,batch5,-5.354290008544922,0.3423569202423095,2.276313543319702,1.7052090167999268,2.1819424629211426,0.7864659428596497,1.0,0.9232904314994812,0.7058823704719543,0.0,2.300938606262207,0.0,0.0,1.6781330108642578,0.6612416505813599,0.0,1.0,0.0,0.0,7.0,19.0,3.0,0.0,0.0,0.1293711513280868,-5.354290008544922
KNGBKWWRIIQJDE-UHFFFAOYSA-N,KNGBKWWRIIQJDE,Cc1nn(C)cc1CNC(=O)c1ccc(F)cc1,geom_drugs,True,batch5,-6.128563404083252,0.3313651978969574,1.774810791015625,3.2918481826782227,2.5669867992401123,0.8011756539344788,1.0,1.0,0.8333333134651184,0.0,2.161012649536133,0.0,0.0,3.6519699096679688,0.3185330331325531,0.0,0.1792375445365905,0.0,0.0,7.0,21.0,4.0,1.0,0.0,0.1568385660648346,-6.128563404083252
KNOGJOJWLPDNRE-UHFFFAOYSA-N,KNOGJOJWLPDNRE,CC(c1n[nH]c(=S)n1-c1ccc(F)cc1)N1CCCCC1,geom_drugs,True,batch5,-4.025491714477539,0.2884959876537323,4.289553642272949,2.9342925548553467,0.5639982223510742,0.9822795987129213,1.0,0.953302562236786,0.523809552192688,0.0,2.388893365859986,0.0,0.0682705715298652,1.6083248853683472,0.8191099166870117,0.1286166459321975,0.4158923327922821,0.0,0.0,11.0,22.0,3.0,1.0,0.0,0.1386204212903976,-4.025491714477539
KNTZMAYDEMUNCX-UHFFFAOYSA-O,KNTZMAYDEMUNCX,C[NH+](C)CCCCOc1ccccc1-c1ccccc1,geom_drugs,True,batch5,-2.40645694732666,0.2720735967159271,4.059484004974365,4.36620569229126,1.1318732500076294,1.0045877695083618,0.9013687372207642,0.8454599976539612,0.5,1.0,1.9611108303070068,0.0,0.1143739148974418,4.012864589691162,0.8154401779174805,0.134917065501213,1.0,0.0,0.0,6.0,16.0,1.0,1.0,0.0,0.1834888458251953,-2.40645694732666
KNXUHOBQBZDZKL-UHFFFAOYSA-N,KNXUHOBQBZDZKL,CC1CN=C(N(C(=S)Nc2ccccc2)c2cccc(C(F)(F)F)c2)S1,geom_drugs,True,batch5,-1.9260565042495728,0.1934760212898254,4.970254898071289,5.301987171173096,0.9951924085617064,1.15825092792511,0.8087818026542664,0.598231315612793,0.3461538553237915,1.0,2.086016893386841,0.0,0.0024090269580483,5.769975185394287,0.7162778377532959,0.012558726593852,0.7985466122627258,0.0,0.0,3.0,12.0,2.0,0.0,0.0,0.5063115358352661,-1.9260565042495728
KNZUCLHMNXFKHV-UHFFFAOYSA-N,KNZUCLHMNXFKHV,S=C(NNc1cccc(Cl)c1)NC1CCCCC1,geom_drugs,True,batch5,-6.023268699645996,0.2744804620742798,2.7801918983459473,3.5809249877929688,2.705350399017334,0.9074408411979676,1.0,0.8017104268074036,0.6111111044883728,0.0,2.157254695892334,0.0,0.0,4.300025463104248,0.0,0.0,0.1343628168106079,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.186669185757637,-6.023268699645996
KOHHTUXCTXMWKY-UHFFFAOYSA-N,KOHHTUXCTXMWKY,Cc1ccc(NC(=O)NC2CCCCC2)c(C)c1,geom_drugs,True,batch5,-5.5684356689453125,0.2780021429061889,2.436763048171997,3.404531240463257,3.1311964988708496,0.8930752873420715,1.0,0.9232904314994812,0.6666666865348816,1.0,1.9918473958969116,0.0,0.018552454188466,3.941341638565063,0.0,0.0425698421895504,0.3834542632102966,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.1512426882982254,-5.5684356689453125
KOHXVVACOFWROT-UHFFFAOYSA-N,KOHXVVACOFWROT,O=S1(=O)NC(=NCc2ccccc2)c2ccccc21,geom_drugs,True,batch5,-5.2538275718688965,0.3008769154548645,3.448216199874878,4.423423767089844,2.004516839981079,0.829132616519928,0.9943947792053224,0.8454599976539612,0.5789473652839661,1.0,2.035269021987915,0.0,0.0,6.741528034210205,0.0496622510254383,0.0,0.2565555274486542,0.0,0.0,8.0,16.0,2.0,1.0,0.0,0.1260096430778503,-5.2538275718688965
KOKVUYSIDJBJSW-UHFFFAOYSA-N,KOKVUYSIDJBJSW,O=C(Nn1cnnc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.951794624328613,0.3123696744441986,2.4869329929351807,3.69917368888855,2.652460813522339,0.8138781189918518,1.0,1.0,0.7222222089767456,1.0,2.0708224773406982,0.0,0.0,4.229597568511963,0.2512246966361999,0.0,0.7970669269561768,0.0,0.0,9.0,26.0,2.0,0.0,0.0,0.1271330118179321,-6.951794624328613
KONMPUMBYXHAHL-UHFFFAOYSA-N,KONMPUMBYXHAHL,COc1ccc(Br)c(C(=O)Nc2cccc(Cl)c2Cl)c1,geom_drugs,True,batch5,-5.6451640129089355,0.2655076086521148,0.304612934589386,1.694857120513916,3.3929834365844727,0.9392114877700806,1.0,1.0,0.8500000238418579,0.0,2.2741384506225586,0.0,0.0,1.6789809465408323,0.3451448678970337,0.0,0.7201034426689148,0.0,0.0,2.0,19.0,2.0,2.0,0.0,0.2175424396991729,-5.6451640129089355
KOVTYUSPIUSMTI-UHFFFAOYSA-N,KOVTYUSPIUSMTI,C=CCOc1ccccc1CNc1cccc(F)c1,geom_drugs,True,batch5,-3.5620501041412354,0.2789331376552582,3.479574680328369,4.710466384887695,2.553464412689209,0.8713691830635071,1.0,0.9698926210403442,0.6315789222717285,1.0,1.888585925102234,0.0,0.0,3.2940378189086914,0.5952819585800171,0.0,1.0,0.0,0.0,3.0,18.0,1.0,1.0,0.0,0.1917116940021515,-3.5620501041412354
KPIHRCJUUUOYGO-UHFFFAOYSA-N,KPIHRCJUUUOYGO,CC(C)Cn1c(NCCO)nc2ccccc21,geom_drugs,True,batch5,-5.572038173675537,0.293415755033493,3.177670955657959,3.881538629531861,1.842199444770813,0.824688196182251,0.9684513211250304,0.8195165395736694,0.6470588445663452,2.0,1.8699949979782104,0.0,0.0137106478214263,4.708548545837402,0.0,0.0484363101422786,0.4817641377449035,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1284832954406738,-5.572038173675537
KPQAZGJNBJCNDV-UHFFFAOYSA-N,KPQAZGJNBJCNDV,CCC(C(=O)Nc1cnccn1)c1ccccc1,geom_drugs,True,batch5,-6.238226413726807,0.3175064027309418,1.234551191329956,1.4324438571929932,3.4265029430389404,0.8210752606391907,1.0,1.0,0.8333333134651184,0.0,2.181117534637451,0.0,0.0,1.5784002542495728,0.5636534094810486,0.0,0.8485373258590698,1.0,0.8400524258613586,9.0,24.0,3.0,1.0,0.0,0.5919583439826965,-6.238226413726807
KPURGESNELLKCK-UHFFFAOYSA-N,KPURGESNELLKCK,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1,geom_drugs,True,batch5,-4.270083427429199,0.1813843995332718,5.501607418060303,5.9326066970825195,1.5375152826309204,0.952143371105194,0.7090765833854675,0.47258260846138,0.4000000059604645,1.0,1.7709453105926514,0.0,0.0031153683084994,6.448501110076904,0.3596196174621582,0.0435773506760597,0.607683539390564,0.0,0.0,1.0,9.0,2.0,1.0,0.0,0.1326087117195129,-4.270083427429199
KPWNDLFOVRZKSL-UHFFFAOYSA-N,KPWNDLFOVRZKSL,CCn1nc(NC(C)=O)c2cc3cccc(C)c3nc21,geom_drugs,True,batch5,-6.331013202667236,0.2841099798679352,3.2048864364624023,2.349637985229492,1.4998198747634888,0.8821218609809875,1.0,0.9929835200309752,0.699999988079071,0.0,2.1072871685028076,0.0,0.0,6.363557815551758,0.6425321698188782,0.0,0.2410756647586822,0.0,0.0,12.0,18.0,3.0,1.0,0.0,0.1471516191959381,-6.331013202667236
KQAHFDDIZFKJCE-UHFFFAOYSA-N,KQAHFDDIZFKJCE,Cc1nc2cc(C(=O)O)ccc2n1C1CCCCC1,geom_drugs,True,batch5,-6.162317276000977,0.3469884395599365,2.9088661670684814,2.3575868606567383,2.0651636123657227,0.8697634339332581,1.0,1.0,0.7368420958518982,1.0,1.664805293083191,0.0,0.1495471894741058,4.118575572967529,0.4540393352508545,0.1846675872802734,0.9307957887649536,0.0,0.0,7.0,27.0,2.0,0.0,0.0,0.25366872549057,-6.162317276000977
KQBLVKCISLSHRC-UHFFFAOYSA-N,KQBLVKCISLSHRC,CC1(C)C(c2ccccc2)=NC(c2ccccc2)N1O,geom_drugs,True,batch5,-6.41389799118042,0.2596665024757385,3.0359928607940674,2.332512855529785,2.6386215686798096,0.923068106174469,1.0,1.0,0.699999988079071,1.0,1.9150540828704832,0.0,0.0,3.70365571975708,0.2356332689523697,0.0,0.3457297682762146,1.0,0.8444961309432983,8.0,20.0,3.0,1.0,0.0,0.1726373732089996,-6.41389799118042
KQCLFVPOQWWZBC-UHFFFAOYSA-N,KQCLFVPOQWWZBC,Cn1cc(CC(=O)NC2CCCCC2)c2ccccc21,geom_drugs,True,batch5,-5.021842956542969,0.2615237236022949,2.4208173751831055,3.275562524795532,1.893099904060364,0.9583656191825868,1.0,1.0,0.6499999761581421,0.0,2.280501365661621,0.0,0.0,3.267941951751709,0.0,0.0,0.6164077520370483,0.0,0.0,7.0,25.0,2.0,2.0,0.0,0.1449081003665924,-5.021842956542969
KQLBUEQLYVZKDN-ATVHPVEESA-N,KQLBUEQLYVZKDN,CN1/C(=C\C(=S)NC(=O)c2ccccc2Cl)C(C)(C)c2ccccc21,geom_drugs,True,batch5,-6.05321741104126,0.2401296496391296,2.8408772945404053,4.341899871826172,2.672027587890625,1.174767017364502,1.0,1.0,0.6399999856948853,1.0,2.036144256591797,0.0,0.0,6.409271717071533,0.135966882109642,0.0,0.7141803503036499,0.0,0.0,9.0,27.0,2.0,1.0,0.0,0.2356066405773162,-6.05321741104126
KRAGQZLIENQQTD-UHFFFAOYSA-N,KRAGQZLIENQQTD,Cc1cc(C)nc(NC(=S)Nc2ccc(F)cc2F)c1,geom_drugs,True,batch5,-5.38129997253418,0.2843682169914245,0.8155482411384583,2.452054738998413,2.92978835105896,0.8815197348594666,1.0,0.913936972618103,0.800000011920929,0.0,2.384773015975952,0.0,0.0,2.419069528579712,0.0,0.0,0.8522388935089111,0.0,0.0,1.0,14.0,3.0,2.0,0.0,0.2767406105995178,-5.38129997253418
KRDWLOVJYLFTGK-UHFFFAOYSA-N,KRDWLOVJYLFTGK,CC(C)C(C(=O)Nc1nccs1)c1ccccc1,geom_drugs,True,batch5,-5.0363569259643555,0.2706134617328644,2.930046796798706,1.9966716766357424,2.025304794311523,0.8640286922454834,0.91250878572464,0.6201061010360718,0.6111111044883728,0.0,2.2283124923706055,0.0,0.0,2.1458725929260254,0.6058040857315063,0.0,0.2299653142690658,1.0,0.4920619428157806,6.0,11.0,3.0,1.0,0.0,0.1525124013423919,-5.0363569259643555
KRFARVYYEIJXSQ-UHFFFAOYSA-N,KRFARVYYEIJXSQ,Cc1cc(C)cc(NC(=S)NCc2ccc(F)cc2)c1,geom_drugs,True,batch5,-5.545620441436768,0.2439523339271545,3.463043451309204,3.9289357662200928,1.7474985122680664,0.946150541305542,1.0,0.8973469734191895,0.550000011920929,2.0,1.9271320104599,0.0,0.0,4.956286907196045,0.0,0.0,0.291971892118454,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.2388521581888198,-5.545620441436768
KRJADIRBSSTLHL-UHFFFAOYSA-N,KRJADIRBSSTLHL,CC(=O)c1cccc(NC(=O)c2ccncc2)c1,geom_drugs,True,batch5,-5.158071041107178,0.3439197242259979,1.5076297521591189,3.0176031589508057,2.9153034687042236,0.7844300866127014,1.0,0.9670400023460388,0.7777777910232544,0.0,2.2092297077178955,0.0,0.0,1.6146125793457031,0.406758040189743,0.0,0.7746812701225281,0.0,0.0,1.0,17.0,3.0,1.0,0.0,0.1364959627389907,-5.158071041107178
KRJKJUWAZOWXNV-UHFFFAOYSA-N,KRJKJUWAZOWXNV,O=C1Nc2ccc(Br)cc2C(c2ccccc2Cl)=NC1O,geom_drugs,True,batch5,-4.944973945617676,0.2153353840112686,4.560567855834961,4.877809524536133,1.037870168685913,0.9321290254592896,0.8323981761932373,0.7709025740623474,0.4761904776096344,1.0,1.979585647583008,0.0,0.0,6.628882884979248,0.0920820161700248,0.0,0.3218644261360168,0.0,0.0,3.0,12.0,1.0,1.0,0.0070416666567325,0.1992324143648147,-4.944973945617676
KSESQSSVBSPILU-UHFFFAOYSA-N,KSESQSSVBSPILU,Cc1ccc(C(C)NC(=O)C2CCCC2)cc1C,geom_drugs,True,batch5,-5.508659839630127,0.2722154557704925,3.421238660812378,4.786297798156738,2.3446929454803467,0.9144659638404846,1.0,1.0,0.6111111044883728,0.0,2.148815155029297,0.0,0.0,6.639479637145996,0.0485536940395832,0.0,0.5311955213546753,0.0,0.0,8.0,23.0,1.0,0.0,0.0,0.156362384557724,-5.508659839630127
KSGSHRAZEGUTGH-UHFFFAOYSA-N,KSGSHRAZEGUTGH,O=C1c2ccccc2NC(c2cccc(O)c2)N1O,geom_drugs,True,batch5,-7.534021854400635,0.3136528730392456,1.8561205863952637,3.1848411560058594,2.400250196456909,0.7980501651763916,1.0,0.9670400023460388,0.7894737124443054,2.0,1.7306203842163086,0.0,0.0,6.286233901977539,0.0,0.0,1.0,0.0,0.0,10.0,17.0,4.0,1.0,0.1706666648387909,0.2855112850666046,-7.534021854400635
KSGSQBIVZAEGBJ-UHFFFAOYSA-N,KSGSQBIVZAEGBJ,CCOc1ccccc1NC(=O)c1cnccn1,geom_drugs,True,batch5,-4.531358242034912,0.2923177480697632,3.4773714542388916,4.548609256744385,2.0016722679138184,0.787383496761322,0.8426487445831299,0.520400881767273,0.6111111044883728,1.0,1.756723165512085,0.0,0.0,4.0221734046936035,0.2326008528470993,0.0,0.5423159003257751,0.0,0.0,3.0,9.0,5.0,1.0,0.0684999972581863,0.1330280005931854,-4.531358242034912
KSQNKZMAMGACTL-UHFFFAOYSA-N,KSQNKZMAMGACTL,CN1C(=O)c2ccccc2NC(=O)C1Cc1ccccc1,geom_drugs,True,batch5,-6.30794620513916,0.2566829323768616,3.881662130355835,3.770225524902344,0.947830080986023,0.923727571964264,0.9888078570365906,0.8714034557342529,0.523809552192688,1.0,1.9214786291122437,0.0,0.0,6.224298477172852,0.3133297264575958,0.0,0.8031958341598511,0.0,0.0,8.0,17.0,2.0,1.0,0.0,0.3947195410728454,-6.30794620513916
KSZDAMIZOPZZPE-UHFFFAOYSA-N,KSZDAMIZOPZZPE,O=C1C(=O)N(CNc2ccccn2)c2ccccc21,geom_drugs,True,batch5,-5.101386070251465,0.3576896488666534,2.6524789333343506,2.054682493209839,2.407046318054199,0.7924587726593018,1.0,0.8195165395736694,0.6842105388641357,0.0,2.3096747398376465,0.0,0.0441726557910442,2.377633571624756,0.7281702160835266,0.0523094795644283,0.6400999426841736,0.0,0.0,3.0,15.0,4.0,1.0,0.0306666661053895,0.1077652126550674,-5.101386070251465
KTEJUHILHOAZSE-UHFFFAOYSA-N,KTEJUHILHOAZSE,Cc1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1F,geom_drugs,True,batch5,-5.65836238861084,0.2645853161811828,2.697585344314575,2.072525978088379,2.9797890186309814,0.9432544708251952,1.0,1.0,0.6666666865348816,0.0,2.376386880874634,0.0,0.0,2.6726696491241455,0.6445592641830444,0.0,0.7329220771789551,0.0,0.0,11.0,21.0,3.0,0.0,0.0,0.2100931107997894,-5.65836238861084
KTGBVMQPWPDEPZ-UHFFFAOYSA-N,KTGBVMQPWPDEPZ,CCC(C(=O)Nc1nc(C)cs1)c1ccccc1,geom_drugs,True,batch5,-4.774995803833008,0.249565988779068,3.314271926879883,4.5135817527771,2.604926347732544,0.8622221946716309,0.8646905422210693,0.5722878575325012,0.5555555820465088,1.0,2.023116111755371,0.0,0.0,4.440898895263672,0.2273781597614288,0.0,0.4597203135490417,0.0,0.0,1.0,11.0,3.0,0.0,0.0,0.161498412489891,-4.774995803833008
KTPFGSXXUDJFFQ-UHFFFAOYSA-N,KTPFGSXXUDJFFQ,N#Cc1c(N)[nH]c(=S)c(C#N)c1-c1ccccc1,geom_drugs,True,batch5,-2.530794858932495,0.2363459318876266,6.206349849700928,5.194675445556641,0.9985334277153016,0.776917576789856,0.5463443398475647,0.5463443398475647,0.3333333432674408,0.0,2.4727251529693604,0.0,0.0,7.864058494567871,0.890041172504425,0.0,0.2511915862560272,0.0,0.0,2.0,10.0,0.0,0.0,0.0,0.1458785980939865,-2.530794858932495
KTSCRLVWGYIJDL-UHFFFAOYSA-N,KTSCRLVWGYIJDL,Cc1ccc(CCC(=O)Nc2ccc(Cl)cc2)o1,geom_drugs,True,batch5,-5.098391532897949,0.2965304851531982,2.1631627082824707,3.1850430965423584,2.983316659927368,0.838451623916626,1.0,0.8973469734191895,0.6666666865348816,1.0,2.0519089698791504,0.0,0.0,3.3551247119903564,0.0,0.0,0.73887038230896,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1555717140436172,-5.098391532897949
KTVIWFIEOVGCHN-UHFFFAOYSA-N,KTVIWFIEOVGCHN,Cc1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1,geom_drugs,True,batch5,-6.368038654327393,0.2824625074863434,0.6025055050849915,2.0907742977142334,3.133633852005005,0.9173907041549684,1.0,1.0,0.8947368264198303,0.0,2.142544984817505,0.0,0.0247575920075178,5.113814830780029,0.0,0.123711384832859,0.7789493203163147,0.0,0.0,11.0,24.0,4.0,0.0,0.0,0.1414443105459213,-6.368038654327393
KTXDXLHMXPCWEG-UHFFFAOYSA-N,KTXDXLHMXPCWEG,CC(C)CNC(=O)CCc1c[nH]c2ccccc12,geom_drugs,True,batch5,-5.869533061981201,0.2756297588348388,1.27754807472229,2.6658074855804443,2.568305492401123,0.8786236643791199,1.0,1.0,0.8333333134651184,1.0,1.8737956285476685,0.0,0.0,1.548819065093994,0.5683141946792603,0.0,0.729434609413147,1.0,0.7813936471939087,6.0,24.0,3.0,2.0,0.0,0.2710336148738861,-5.869533061981201
KTXWRKQUMWUENJ-UHFFFAOYSA-N,KTXWRKQUMWUENJ,CN(C)C(C)(C)C#CC(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,-5.253422260284424,0.2180001139640808,4.599133491516113,4.573489665985107,0.6556655764579773,1.073691725730896,0.8932783007621765,0.86733478307724,0.4545454680919647,2.0,1.7139475345611572,0.0,0.029587497934699,5.622252941131592,0.5447667241096497,0.1282753348350525,1.0,0.0,0.0,5.0,14.0,0.0,1.0,0.0,0.1345862448215484,-5.253422260284424
KTZNNKANCYRNTA-UHFFFAOYSA-N,KTZNNKANCYRNTA,CCOc1ccc(Br)c(C2(O)CC(C)N(C)CC2C)c1,geom_drugs,True,batch5,-4.784839153289795,0.252998411655426,4.209622859954834,4.858903884887695,1.9579907655715945,1.03532612323761,1.0,0.974381685256958,0.6000000238418579,0.0,2.2214345932006836,0.0,7.338904106291011e-05,8.34251594543457,0.0685668885707855,0.1091293022036552,0.3562087118625641,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.19779834151268,-4.784839153289795
KUAZQHGYNOLSOM-UHFFFAOYSA-N,KUAZQHGYNOLSOM,CN1CCN(C(=O)CSc2ccc(Cl)cc2)CC1,geom_drugs,True,batch5,-6.615383148193359,0.3161831796169281,0.188564658164978,1.6328835487365725,3.3207318782806396,0.9027383327484132,1.0,1.0,0.8888888955116272,0.0,2.290257215499878,0.0,0.0890908762812614,4.55190372467041,0.6848005652427673,0.1406912505626678,0.4458633363246918,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.1511990427970886,-6.615383148193359
KUECBJOPWMRHEX-UHFFFAOYSA-O,KUECBJOPWMRHEX,COc1cc2c3c(c1OC)-c1cc(O)ccc1CC3[NH2+]CC2,geom_drugs,True,batch5,-4.813324451446533,0.1967763751745224,4.903445243835449,5.683963298797607,1.8896347284317017,0.9837706089019777,0.75384521484375,0.6719930768013,0.3636363744735718,0.0,2.1637563705444336,0.0,0.0016348620411008,7.445677280426025,0.1150696501135826,0.1481169164180755,0.3624639511108398,1.0,0.3144866824150085,2.0,13.0,1.0,2.0,0.0,0.4180614650249481,-4.813324451446533
KUJMIJGEYUBSNU-UHFFFAOYSA-N,KUJMIJGEYUBSNU,c1ccc(NCC2OCc3ccccc3CO2)cc1,geom_drugs,True,batch5,-5.7772908210754395,0.2915639281272888,1.538052678108215,1.0536619424819946,2.6358463764190674,0.8658924698829651,1.0,1.0,0.8421052694320679,0.0,2.126040458679199,0.0,0.0,1.6499433517456057,0.5488420724868774,0.0,1.0,0.0,0.0,6.0,25.0,3.0,3.0,0.0,0.1389906406402588,-5.7772908210754395
KULYXGVMDAIFSL-UHFFFAOYSA-N,KULYXGVMDAIFSL,COc1ccccc1CC(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch5,-5.938435077667236,0.2959206998348236,0.7973442673683167,2.256244659423828,3.1551105976104736,0.8573189973831177,1.0,1.0,0.8500000238418579,0.0,2.2287757396698,0.0,0.0,2.5572826862335205,0.0,0.0,0.7358928322792053,0.0,0.0,9.0,23.0,3.0,2.0,0.0,0.1488277465105056,-5.938435077667236
KVEYXJPYAZXWFB-UHFFFAOYSA-N,KVEYXJPYAZXWFB,COc1ccccc1NC(=O)Nc1cc(F)ccc1F,geom_drugs,True,batch5,-5.492424964904785,0.3170016407966614,1.018216848373413,2.704287528991699,2.7695319652557373,0.8369032144546509,1.0,1.0,0.8999999761581421,0.0,2.2945234775543213,0.0,0.0211975686252117,3.008615493774414,0.0,0.0427851341664791,0.5787562727928162,0.0,0.0,5.0,22.0,4.0,3.0,0.0,0.2165055125951767,-5.492424964904785
KVMINGMDYPNFMX-YFHOEESVSA-N,KVMINGMDYPNFMX,O=C1NCCN/C1=C\C(=O)c1cccc(Br)c1,geom_drugs,True,batch5,-5.729867935180664,0.349917322397232,1.7327886819839478,1.7246068716049194,2.8098649978637695,0.7767168283462524,1.0,0.8454599976539612,0.7647058963775635,0.0,2.262460231781006,0.0,0.0,2.3133137226104736,0.0035064190160483,0.0,0.7105222344398499,0.0,0.0,3.0,16.0,4.0,2.0,0.0,0.1637739688158035,-5.729867935180664
KVOLIKDJFHDFHR-UHFFFAOYSA-N,KVOLIKDJFHDFHR,COC(=O)c1ccc2c(c1)nc(C)n2CCO,geom_drugs,True,batch5,-6.417462348937988,0.3719528317451477,0.3549066483974457,2.020141839981079,3.073909044265747,0.7622078657150269,1.0,1.0,0.8823529481887817,1.0,1.8524813652038576,0.0,0.0455510467290878,2.8170430660247803,0.5570536851882935,0.0472521223127841,0.5516780614852905,0.0,0.0,6.0,21.0,4.0,3.0,0.0579999983310699,0.1538449823856353,-6.417462348937988
KVVNXJNCEHFEEA-UHFFFAOYSA-N,KVVNXJNCEHFEEA,CSc1nc(N)n(-c2cc(C(F)(F)F)ccn2)n1,geom_drugs,True,batch5,-5.829366683959961,0.3129726052284241,4.053025245666504,4.731183052062988,2.0582284927368164,0.7430824637413025,0.7842496037483215,0.3988208770751953,0.5,1.0,1.65502667427063,0.0,3.0651044653495774e-05,7.755173683166504,0.1851464807987213,0.0109732514247298,0.7201282382011414,0.0,0.0,2.0,8.0,4.0,1.0,0.1282666623592376,0.1888987869024276,-5.829366683959961
KWLHEFQPHANDGF-UHFFFAOYSA-N,KWLHEFQPHANDGF,CCOC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch5,-6.284595966339111,0.2827904522418976,2.515170097351074,3.583984136581421,2.260554075241089,0.8793978691101074,1.0,1.0,0.7368420958518982,1.0,1.9615713357925415,0.0,0.0166691597551107,1.205086350440979,0.7301247119903564,0.0450818762183189,1.0,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.2941339612007141,-6.284595966339111
KWLSFFIMXSDDNQ-UHFFFAOYSA-N,KWLSFFIMXSDDNQ,CN(C)Cc1nc2ccccc2c(=O)n1CC#N,geom_drugs,True,batch5,-6.29452657699585,0.3492720425128937,1.6797189712524414,3.216282844543457,2.753690481185913,0.8064229488372803,1.0,1.0,0.8888888955116272,0.0,2.195970058441162,0.0,0.048185683786869,4.710326671600342,0.3557693362236023,0.08522829413414,0.9832006096839904,0.0,0.0,4.0,21.0,4.0,0.0,0.0255999993532896,0.220987930893898,-6.29452657699585
KWQHELRMBXLOAL-UHFFFAOYSA-N,KWQHELRMBXLOAL,CN1CCC(NC(=O)Cc2c(F)cccc2Cl)CC1,geom_drugs,True,batch5,-6.916404724121094,0.3023578822612762,1.9298597574234009,1.507294535636902,2.893059492111206,0.9125447869300842,1.0,1.0,0.7368420958518982,0.0,2.1778688430786133,0.0,0.0656438618898391,4.894417762756348,0.7021894454956055,0.1345595717430114,0.5444307327270508,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.4566395282745361,-6.916404724121094
KWSUTKVRXRAKMA-UHFFFAOYSA-N,KWSUTKVRXRAKMA,O=C(NCCc1c[nH]c2ccccc12)C(F)(F)C(F)F,geom_drugs,True,batch5,-5.9459614753723145,0.3020013868808746,1.7526700496673584,3.253061294555664,2.6133999824523926,0.8349820971488953,1.0,1.0,0.800000011920929,1.0,1.7839921712875366,0.0,0.0074873170815408,2.087329626083374,0.4698339700698852,0.0102033829316496,0.7583320736885071,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1505641490221023,-5.9459614753723145
KWSWCKFDZNKODQ-UHFFFAOYSA-N,KWSWCKFDZNKODQ,CSC1=NCCN1C(=O)C(C)Oc1ccccc1,geom_drugs,True,batch5,-4.542426109313965,0.3298786580562591,0.368335872888565,2.0758254528045654,3.0853397846221924,0.8573763370513916,1.0,1.0,0.8888888955116272,0.0,2.2850449085235596,0.0,0.0755290761590004,2.5701160430908203,0.4900361597537994,0.0834048241376876,0.2996293306350708,0.0,0.0,7.0,20.0,4.0,1.0,0.0,0.1601485311985016,-4.542426109313965
KWVISVAMQJWJSZ-UHFFFAOYSA-N,KWVISVAMQJWJSZ,CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,geom_drugs,True,batch5,-7.301045894622803,0.2418115437030792,3.7473740577697754,3.4727747440338135,2.74621057510376,1.514896035194397,1.0,1.0,0.5333333611488342,1.0,1.8616713285446167,0.0,0.0040256390348076,6.893833160400391,0.2778431177139282,0.1219711899757385,1.0,1.0,0.5040601491928101,16.0,34.0,1.0,2.0,0.0,0.14667409658432,-7.301045894622803
KWVJBMAUUREAQV-UHFFFAOYSA-N,KWVJBMAUUREAQV,COc1ccc(NC(=O)Cn2cccc2)cc1Cl,geom_drugs,True,batch5,-5.804008960723877,0.3060505390167236,2.732787609100342,3.8507871627807617,2.7666897773742676,0.8232831358909607,1.0,0.8333140015602112,0.6666666865348816,1.0,1.8137023448944092,0.0,0.0,5.062155246734619,0.2140044420957565,0.0,0.619800329208374,0.0,0.0,6.0,15.0,3.0,2.0,0.0,0.1465440243482589,-5.804008960723877
KXFWFGCNDQHKRZ-UHFFFAOYSA-N,KXFWFGCNDQHKRZ,O=C(Cc1ccc(Br)cc1)NCc1ccccc1,geom_drugs,True,batch5,-5.511065483093262,0.2935821413993835,1.570592761039734,2.993462562561035,2.5259318351745605,0.8618494868278503,1.0,1.0,0.7777777910232544,0.0,2.11941909790039,0.0,0.0,3.558919906616211,0.3119463920593261,0.0,0.962492048740387,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1244355663657188,-5.511065483093262
KXHKXHFBHKUADB-UHFFFAOYSA-N,KXHKXHFBHKUADB,CCc1ccccc1NC1Nc2cc(C)nn2S1,geom_drugs,True,batch5,-5.568097114562988,0.2928192913532257,3.3081395626068115,4.5080885887146,1.9929707050323489,0.8437849283218384,0.9577165842056274,0.5722878575325012,0.6111111044883728,0.0,2.3011934757232666,0.0,0.0,3.684643507003784,0.3790351450443268,0.0,0.7382436394691467,0.0,0.0,3.0,11.0,4.0,1.0,0.0,0.1457587778568267,-5.568097114562988
KXLUUWSQRFEENC-UHFFFAOYSA-N,KXLUUWSQRFEENC,CC(NC(=O)c1ccc(F)cc1)C1CC2CCC1C2,geom_drugs,True,batch5,-5.934500694274902,0.268132746219635,3.444253444671631,4.745569705963135,2.0980184078216553,0.8970896005630493,1.0,1.0,0.6315789222717285,1.0,1.9691612720489504,0.0,0.0,4.838472843170166,0.2712185978889465,0.0,0.4515055418014526,0.0,0.0,5.0,25.0,2.0,0.0,0.0,0.1829750388860702,-5.934500694274902
KXMOMTYUERKLKD-UHFFFAOYSA-N,KXMOMTYUERKLKD,CCC(C(=O)Nc1cccnc1Cl)c1ccccc1,geom_drugs,True,batch5,-5.883841037750244,0.2812571823596954,1.6431076526641846,1.5227103233337402,3.0756001472473145,0.889003574848175,1.0,1.0,0.7368420958518982,0.0,2.343724012374878,0.0,0.0,1.6350483894348145,0.5762548446655273,0.0,1.0,1.0,0.4199888408184051,9.0,24.0,2.0,1.0,0.0,0.2047152817249298,-5.883841037750244
KXOUVRUPOUZVSF-UHFFFAOYSA-N,KXOUVRUPOUZVSF,O=C(NCc1cccnc1)NC(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,-5.587610721588135,0.3308595418930053,2.002368688583374,3.3320982456207275,2.936140775680542,0.7924301028251648,1.0,0.7984824776649475,0.75,1.0,2.0912909507751465,0.0,0.0067245434038341,1.8112576007843015,0.0,0.0217815358191728,0.5187184810638428,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.1974822133779525,-5.587610721588135
KXXJAYFMBDCJRI-UHFFFAOYSA-N,KXXJAYFMBDCJRI,Cc1nc2cccc(C(=O)NC3CCCCC3)c2o1,geom_drugs,True,batch5,-5.192541122436523,0.2908498644828796,2.1485114097595215,3.33188533782959,2.697047233581543,0.8673548102378845,1.0,1.0,0.6842105388641357,0.0,2.5997700691223145,0.0,0.0,2.895205497741699,0.0,0.0,0.6159793734550476,0.0,0.0,4.0,24.0,2.0,2.0,0.0,0.1448176205158233,-5.192541122436523
KXXYIGHFFXVXJZ-UHFFFAOYSA-N,KXXYIGHFFXVXJZ,O=C(Cc1cccs1)NCCc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.519969463348389,0.2877344191074371,2.011763095855713,3.560633897781372,2.421499729156494,0.8739498257637024,1.0,1.0,0.7777777910232544,0.0,2.3688948154449463,0.0,0.0,2.3316078186035156,0.0,0.0,0.7152372002601624,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1456606537103653,-5.519969463348389
KYMIBGNTTWFTOI-UHFFFAOYSA-N,KYMIBGNTTWFTOI,O=C(Nc1ccc2snnc2c1)N1CCCCC1,geom_drugs,True,batch5,-5.683513641357422,0.3315995335578918,1.7847458124160769,3.317991256713867,2.6413724422454834,0.8122150301933289,1.0,1.0,0.8888888955116272,0.0,2.3336219787597656,0.0,0.017958290874958,2.3329453468322754,0.0,0.0433429926633834,0.4918111562728882,0.0,0.0,7.0,24.0,4.0,2.0,0.0,0.3275811374187469,-5.683513641357422
KYSFUHHFTIGRJN-UHFFFAOYSA-N,KYSFUHHFTIGRJN,CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1,geom_drugs,True,batch5,-4.305278301239014,0.3220082819461822,3.9609081745147705,4.538049221038818,1.4326915740966797,0.7830537557601929,0.948107898235321,0.6241747736930847,0.5882353186607361,1.0,1.7671761512756348,0.0,0.0,4.700085639953613,0.4260791540145874,0.0,0.8457666039466858,0.0,0.0,2.0,12.0,3.0,2.0,0.1055999994277954,0.144076868891716,-4.305278301239014
KYUZIHNLKUMCRA-UHFFFAOYSA-N,KYUZIHNLKUMCRA,O=C1NC(=O)C(=Cc2csc3ccccc23)C(=O)N1,geom_drugs,True,batch5,-5.918199062347412,0.3386146426200866,2.442105531692505,2.2556731700897217,2.4163389205932617,0.7783799171447754,1.0,0.9670400023460388,0.7368420958518982,1.0,1.9974719285964968,0.0,0.0,4.898793697357178,0.4425539672374725,0.0,0.1766408383846283,0.0,0.0,4.0,17.0,2.0,2.0,0.1018000021576881,0.3600370585918426,-5.918199062347412
KYXZILWTVUCZGI-UHFFFAOYSA-N,KYXZILWTVUCZGI,CCN(C(=S)NCCOC)c1cccc2ccccc12,geom_drugs,True,batch5,-5.005894184112549,0.2579269707202911,3.733845233917236,4.799171447753906,2.0088491439819336,0.9811326265335084,1.0,0.8495286703109741,0.6000000238418579,0.0,2.2996370792388916,0.0,0.0,3.2381350994110107,0.0,0.0,0.5682288408279419,0.0,0.0,8.0,18.0,3.0,3.0,0.0,0.2107570022344589,-5.005894184112549
KZCOXSRFCFUDTQ-UHFFFAOYSA-N,KZCOXSRFCFUDTQ,CC(C)CNC(=S)NC(=O)c1ccccc1Cl,geom_drugs,True,batch5,-4.614189624786377,0.2913418412208557,0.8658263087272644,2.570249557495117,2.644498348236084,0.8473691940307617,1.0,0.93301922082901,0.8235294222831726,1.0,2.0555052757263184,0.0,0.0,2.1704254150390625,0.0,0.0,0.8443635702133179,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.1346529424190521,-4.614189624786377
KZGJNSSPDGETOV-UHFFFAOYSA-N,KZGJNSSPDGETOV,CC1CCCCN1S(=O)(=O)Cc1ccccc1Cl,geom_drugs,True,batch5,-5.8944244384765625,0.2757218182086944,0.9976220726966858,1.3790407180786133,3.1191883087158203,0.903799295425415,1.0,1.0,0.8888888955116272,0.0,2.175464630126953,0.0,0.0,1.5458368062973022,0.5757249593734741,0.0,1.0,0.0,0.0,9.0,24.0,3.0,0.0,0.0,0.1620309948921203,-5.8944244384765625
KZHZSMWJRCBHFP-UHFFFAOYSA-N,KZHZSMWJRCBHFP,CN1CCN(C(=O)C23CCC(C)(c4nc5ccccc5nc42)C3(C)C)CC1,geom_drugs,True,batch5,-4.658287048339844,0.218610793352127,4.506306171417236,3.7334470748901367,1.9630956649780271,1.2521003484725952,0.8687461018562317,0.7457547783851624,0.3703703582286834,0.0,2.192168951034546,0.0,0.0031300701666623,7.07649564743042,0.4291423559188843,0.1340027153491974,1.0,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.3224987387657165,-4.658287048339844
KZQVJMBMNZMAGV-UHFFFAOYSA-N,KZQVJMBMNZMAGV,c1ccc(CNCc2ccc3c(c2)OCO3)nc1,geom_drugs,True,batch5,-6.071978569030762,0.3464184999465942,2.313765287399292,3.196070432662964,2.0040688514709473,0.7939498424530029,0.9968982934951782,0.7716982960700989,0.6111111044883728,1.0,1.9424394369125368,0.0,0.0455535091459751,4.685602188110352,0.0,0.1581886410713195,1.0,0.0,0.0,6.0,15.0,3.0,2.0,0.0,0.1470521241426468,-6.071978569030762
KZUJSBVMBIMEGG-UHFFFAOYSA-N,KZUJSBVMBIMEGG,COc1ccc(Cl)cc1NC(=O)c1ocnc1C,geom_drugs,True,batch5,-4.72980260848999,0.3386318683624267,2.7926881313323975,2.1342639923095703,2.3665709495544434,0.7913691997528076,1.0,0.7198113203048706,0.7222222089767456,0.0,2.269862174987793,0.0,0.0,2.0170035362243652,0.3718836903572082,0.0,1.0,0.0,0.0,2.0,13.0,5.0,3.0,0.0726666674017906,0.1457224488258361,-4.72980260848999
KZWYBZUSQABTBA-UHFFFAOYSA-N,KZWYBZUSQABTBA,O=C(Cc1ccccc1)NCCc1cccc(Cl)c1,geom_drugs,True,batch5,-5.4941534996032715,0.2748567163944244,2.402350664138794,3.564953327178955,2.447779655456543,0.9063225984573364,1.0,1.0,0.6315789222717285,0.0,2.1017587184906006,0.0,0.0,3.262229681015014,0.4432788789272308,0.0,0.4828630685806274,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.1605552732944488,-5.4941534996032715
LAEFJQXOYMOWJC-UHFFFAOYSA-N,LAEFJQXOYMOWJC,CC(C)(C)C(=O)Nc1ccc(F)cc1[N+](=O)[O-],geom_drugs,True,batch5,-5.9228515625,0.3688774406909942,0.1985668838024139,1.7179226875305176,3.419327974319458,0.7530035972595215,1.0,1.0,1.0,0.0,2.2028496265411377,0.0,0.0,1.8054141998291016,0.4085726737976074,0.0,0.5371128916740417,0.0,0.0,5.0,22.0,5.0,1.0,0.2039999961853027,0.4238865375518799,-5.9228515625
LAHBFUBJLCKTSV-UHFFFAOYSA-N,LAHBFUBJLCKTSV,CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1C,geom_drugs,True,batch5,-4.424824237823486,0.2637597620487213,4.222385406494141,4.56354284286499,1.2522029876708984,0.8898637890815735,0.9369208812713624,0.7935730814933777,0.5789473652839661,1.0,1.7517679929733276,0.0,0.019147390499711,5.05569314956665,0.3420225977897644,0.0452890656888484,0.9357226490974426,0.0,0.0,2.0,14.0,2.0,2.0,0.0,0.1598749309778213,-4.424824237823486
LAPOBIMQKNWHKA-UHFFFAOYSA-N,LAPOBIMQKNWHKA,Nc1[nH]nc2c1NN(c1ccc(Cl)cc1Cl)N2,geom_drugs,True,batch5,-7.539412975311279,0.3646132051944732,0.3232389986515045,1.4423359632492063,3.1548168659210205,0.7334766983985901,1.0,0.8292453289031982,0.9411764740943908,2.0,1.9504520893096924,0.0,0.0,3.46535587310791,0.6903350353240967,0.0,0.4449909031391144,1.0,0.5940274000167847,4.0,13.0,6.0,1.0,0.3666666746139526,0.1376706957817077,-7.539412975311279
LATQZYGIAROYHX-UHFFFAOYSA-N,LATQZYGIAROYHX,COc1cc(C2N3CC4(C)CN2CC(C)(C3)C4)ccc1O,geom_drugs,True,batch5,-5.659324645996094,0.2975646555423736,2.4962313175201416,3.828176259994507,2.4464941024780273,0.9914551973342896,1.0,1.0,0.761904776096344,0.0,2.149183511734009,0.0,0.0909446701407432,4.665984630584717,0.0,0.1556374281644821,0.8678745031356812,1.0,0.9953568577766418,7.0,21.0,4.0,2.0,0.0,0.1728721261024475,-5.659324645996094
LBGHHWFZSGXJGL-UHFFFAOYSA-N,LBGHHWFZSGXJGL,CC1(O)c2ccccc2C(=O)N1CCc1ccccc1F,geom_drugs,True,batch5,-6.87229061126709,0.2610128819942474,2.573267936706543,3.7895426750183105,2.190455436706543,0.9184229373931884,1.0,1.0,0.761904776096344,1.0,2.0870208740234375,0.0,0.0,3.681476354598999,0.4331695735454559,0.0,0.6764654517173767,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.2520272135734558,-6.87229061126709
LBKYVXICHGESFA-UHFFFAOYSA-N,LBKYVXICHGESFA,COc1ccc(C=Nc2cccnc2N)cc1,geom_drugs,True,batch5,-5.36830997467041,0.3646476864814758,1.7866418361663818,3.3443660736083984,2.390043258666992,0.7603727579116821,1.0,0.9929835200309752,0.7647058963775635,0.0,2.242919445037842,0.0,0.0038154188077896,6.722212314605713,0.0400683768093586,0.1696423888206482,0.5623149275779724,0.0,0.0,5.0,18.0,2.0,1.0,0.0041666668839752,0.0818691849708557,-5.36830997467041
LBLRJWQHBBIIPU-ATVHPVEESA-N,LBLRJWQHBBIIPU,CC1(C)Cc2ccccc2/C(=C/C(=O)c2ccccc2)N1,geom_drugs,True,batch5,-5.370232582092285,0.2598132491111755,3.2558157444000244,4.0199198722839355,1.779927134513855,0.9683154225349426,1.0,0.9192217588424684,0.5714285969734192,0.0,2.3281705379486084,0.0,0.0,3.3933398723602295,0.0,0.0,0.2405063658952713,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.2371935695409774,-5.370232582092285
LBTDMALBMKPBED-UHFFFAOYSA-N,LBTDMALBMKPBED,O=C1NC2(NN1c1ccccc1)C1CC3CC(C1)CC2C3,geom_drugs,True,batch5,-7.387172698974609,0.2776720821857452,2.6646857261657715,3.886464834213257,2.4151885509490967,0.946207880973816,1.0,1.0,0.7142857313156128,0.0,2.183809757232666,0.0,0.0305156875401735,4.349450588226318,0.3676224052906036,0.0424594730138778,0.6442664265632629,0.0,0.0,8.0,25.0,4.0,1.0,0.0,0.253531277179718,-7.387172698974609
LCFBAENDBFENQW-UHFFFAOYSA-N,LCFBAENDBFENQW,CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch5,-6.371611595153809,0.252686083316803,3.3419930934906006,4.296483516693115,1.9349108934402464,0.9272258281707764,0.9688716530799866,0.8199369311332703,0.6190476417541504,1.0,1.8064546585083008,0.0,0.0043299221433699,2.1989498138427734,0.0,0.0111253028735518,0.5751019716262817,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1995338499546051,-6.371611595153809
LCNADOUVNLWSDQ-UHFFFAOYSA-N,LCNADOUVNLWSDQ,O=C(CC(=O)c1ccccc1O)c1ccc(F)cc1,geom_drugs,True,batch5,-5.106217384338379,0.3306573331356048,2.557893991470337,3.74286437034607,2.4825081825256348,0.802150547504425,1.0,0.9192217588424684,0.6842105388641357,0.0,2.421305894851685,0.0,0.0,1.9069080352783203,0.909764528274536,0.0,1.0,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.0988795980811119,-5.106217384338379
LCPNAJBBEAJGDL-UHFFFAOYSA-N,LCPNAJBBEAJGDL,COc1ccccc1NC(=O)CC1CCCC1,geom_drugs,True,batch5,-5.189757347106934,0.316125750541687,0.9193822741508484,2.1299421787261963,3.3194174766540527,0.8231684565544128,1.0,1.0,0.8823529481887817,0.0,2.186174154281616,0.0,0.0,2.370493173599243,0.8556070923805237,0.0,1.0,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.1420816481113433,-5.189757347106934
LCVZRRUMVAGXTN-UHFFFAOYSA-O,LCVZRRUMVAGXTN,C[NH+](C)CCCC(=O)c1ccc2c(c1)OCO2,geom_drugs,True,batch5,-6.159859657287598,0.3325236141681671,0.8304635882377625,1.2134203910827637,2.7386064529418945,0.802781343460083,1.0,1.0,0.8235294222831726,1.0,1.9939935207366943,0.0,0.0273840297013521,5.149808406829834,0.0,0.1416763514280319,0.8207078576087952,0.0,0.0,3.0,22.0,3.0,3.0,0.0,0.1947312206029892,-6.159859657287598
LCXSHJBMLXKABN-UHFFFAOYSA-N,LCXSHJBMLXKABN,O=P1(NC2CCCC2)COc2ccccc2OC1,geom_drugs,True,batch5,-5.286299705505371,0.2957251965999603,0.2888803482055664,1.5685161352157593,3.1817760467529297,0.857691764831543,1.0,1.0,0.8888888955116272,0.0,2.2771787643432617,0.0,0.0,1.552514910697937,0.4544180333614349,0.0,1.0,0.0,0.0,3.0,21.0,4.0,2.0,0.0,0.1560543924570083,-5.286299705505371
LCYPYTJALPJIBU-MSWFWXJHSA-N,LCYPYTJALPJIBU,CCCC[N+]12C3C[C@H](C4[C@H](O)[C@]5(C[C@@H]41)c1ccccc1N(C)[C@@H]35)[C@H](CC)[C@H]2O,geom_drugs,True,batch5,-4.223177433013916,0.1853274703025818,6.0405473709106445,5.220456600189209,0.178612470626831,1.350680947303772,0.7813069820404053,0.7198113203048706,0.3214285671710968,1.0,1.6411877870559692,0.0,0.0,4.285975933074951,0.9004027843475342,0.0,0.8652562499046326,0.0,0.0,3.0,13.0,1.0,2.0,0.0,0.1074309647083282,-4.223177433013916
LDCYEYYBCNEQKQ-UHFFFAOYSA-N,LDCYEYYBCNEQKQ,CC(C)CCCN1CCN=C1Nc1ccccc1,geom_drugs,True,batch5,-3.880331039428711,0.2898404896259308,3.3481743335723877,4.204427719116211,2.583879232406616,0.9138064384460448,1.0,0.7716982960700989,0.6111111044883728,0.0,2.348233938217163,0.0,0.0387101024389267,3.9755029678344727,0.3124629259109497,0.04499052464962,0.7037868499755859,0.0,0.0,3.0,15.0,3.0,0.0,0.0,0.1134560406208038,-3.880331039428711
LDIYOSADHQQGOG-UHFFFAOYSA-N,LDIYOSADHQQGOG,O=C1NN=C(c2ccccc2)CC1c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-6.465609073638916,0.2642503082752228,2.3556859493255615,3.475529193878174,2.311605453491211,0.9447742104530334,1.0,1.0,0.7142857313156128,0.0,2.19317364692688,0.0,0.0,3.74135684967041,0.276505559682846,0.0,1.0,0.0,0.0,7.0,17.0,3.0,0.0,0.0,0.2107305526733398,-6.465609073638916
LDSHEZCKEYDRSZ-UHFFFAOYSA-N,LDSHEZCKEYDRSZ,CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O,geom_drugs,True,batch5,-7.091577053070068,0.2674885988235473,2.1781702041625977,3.426206588745117,2.4998810291290283,0.8988386988639832,1.0,1.0,0.7894737124443054,1.0,2.0662765502929688,0.0,0.0,1.84043550491333,0.3644014894962311,0.0,0.7448640465736389,0.0,0.0,12.0,25.0,3.0,2.0,0.0,0.1479036062955856,-7.091577053070068
LDVRUGKDDZWJJO-UHFFFAOYSA-N,LDVRUGKDDZWJJO,COc1ccc(NC(=O)C#Cc2ccccc2)cc1,geom_drugs,True,batch5,-3.6184136867523193,0.2758777439594269,3.749031782150269,4.36461877822876,1.952792406082153,0.8405448198318481,0.9150460958480836,0.7716982960700989,0.5263158082962036,1.0,1.727606177330017,0.0,0.0040696100331842,5.8258585929870605,0.1623900979757309,0.0456259958446025,0.7171128988265991,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1488838195800781,-3.6184136867523193
LEDZWWUAKQLVCK-UHFFFAOYSA-N,LEDZWWUAKQLVCK,FC(F)(F)c1ccc(NC(=S)NCc2ccccc2)cc1,geom_drugs,True,batch5,-5.324428558349609,0.2697275876998901,2.921453952789306,2.1049435138702393,1.0391485691070557,0.9232687950134276,1.0,1.0,0.6666666865348816,0.0,2.247215032577514,0.0,0.0002614996919874,7.0570454597473145,0.7148224711418152,0.010781992226839,0.2644699215888977,0.0,0.0,6.0,20.0,2.0,2.0,0.0,0.3836743235588074,-5.324428558349609
LEHRWMDUKCJKQZ-UHFFFAOYSA-N,LEHRWMDUKCJKQZ,CCCCc1c(C)[nH]c2nc3ccccc3n2c1=O,geom_drugs,True,batch5,-6.755960941314697,0.2834804356098175,2.0885393619537354,1.8754639625549316,2.5318005084991455,0.8620501756668091,1.0,1.0,0.8421052694320679,1.0,1.6430383920669556,0.0,0.0,1.9469640254974363,0.687505304813385,0.0,0.6413930058479309,0.0,0.0,2.0,16.0,4.0,1.0,0.0,0.1484638750553131,-6.755960941314697
LEILGWGBFNXOBK-UHFFFAOYSA-N,LEILGWGBFNXOBK,Cc1ccc(S(=O)(=O)c2ncccc2N)cc1,geom_drugs,True,batch5,-4.535017013549805,0.3326797187328338,3.662555694580078,3.3491017818450928,2.4664995670318604,0.7660788297653198,0.8973131775856018,0.6979365348815918,0.5882353186607361,0.0,2.5216448307037354,0.0,0.0,3.3038251399993896,0.7102669477462769,0.0,0.6463336944580078,0.0,0.0,4.0,14.0,2.0,0.0,0.1087500005960464,0.1165452077984809,-4.535017013549805
LEKBKTBWLKSGHH-UHFFFAOYSA-N,LEKBKTBWLKSGHH,O=C(NCC1CCCO1)c1cc2c(s1)CCC2,geom_drugs,True,batch5,-5.617978572845459,0.3198093175888061,0.8580043315887451,2.472756862640381,3.0652618408203125,0.8176344037055969,1.0,0.9970521926879884,0.8235294222831726,0.0,2.3398494720458984,0.0,0.0,2.9899039268493652,0.6281983256340027,0.0,0.7755908370018005,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.1474990397691726,-5.617978572845459
LEUCQVPEOSWDKN-UHFFFAOYSA-N,LEUCQVPEOSWDKN,Cc1ccc(OC(C)c2nnc(N)s2)cc1Cl,geom_drugs,True,batch5,-5.477368354797363,0.3184889853000641,2.2780869007110596,3.6500132083892822,2.441152811050415,0.8051612973213196,1.0,1.0,0.7647058963775635,1.0,2.0449039936065674,0.0,0.0,5.718315601348877,0.2778179943561554,0.0,0.3935547769069671,0.0,0.0,3.0,19.0,1.0,2.0,0.0042916666716337,0.2158842533826828,-5.477368354797363
LEYHARBCQOPTMC-UHFFFAOYSA-N,LEYHARBCQOPTMC,CN1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1,geom_drugs,True,batch5,-6.181035041809082,0.2772477269172668,3.516812324523926,4.377716064453125,1.6656947135925293,0.899957001209259,1.0,0.7923569679260254,0.6190476417541504,0.0,2.1107735633850098,0.0,0.0003670057631097,8.074822425842285,0.3403625786304474,0.139574185013771,0.2486334890127182,0.0,0.0,4.0,13.0,3.0,2.0,0.0,0.1251426637172699,-6.181035041809082
LFGYSWPEUKSZOQ-UHFFFAOYSA-O,LFGYSWPEUKSZOQ,COc1ccc(OC)c(C[NH+]2CCCCCC2)c1,geom_drugs,True,batch5,-5.4423675537109375,0.2703243196010589,3.477672815322876,4.60556697845459,1.8900524377822876,0.9124587774276732,1.0,0.949233889579773,0.6666666865348816,1.0,1.8397722244262695,0.0,0.01661978662014,5.675588607788086,0.1722059696912765,0.1538342833518982,0.7005844116210938,0.0,0.0,6.0,20.0,3.0,3.0,0.0,0.2130679637193679,-5.4423675537109375
LFHPXQDILHAUNJ-UHFFFAOYSA-N,LFHPXQDILHAUNJ,CNc1nc(Cl)c(SC)c(N2CCOCC2)n1,geom_drugs,True,batch5,-5.9690446853637695,0.3006538450717926,1.7728594541549685,1.5724091529846191,3.0138261318206787,0.8317132592201233,1.0,0.949233889579773,0.8235294222831726,1.0,1.8472940921783447,0.0,0.0,3.518550395965576,0.5704386234283447,0.0,0.5882284641265869,0.0,0.0,8.0,20.0,4.0,3.0,0.0,0.1457942128181457,-5.9690446853637695
LFQHTMSWDYZADE-UHFFFAOYSA-N,LFQHTMSWDYZADE,CCN(C(=S)NCc1ccccc1)c1cccc2ccccc12,geom_drugs,True,batch5,-6.246554374694824,0.2510226368904114,3.023742198944092,3.5182995796203613,1.551106333732605,1.087254524230957,1.0,0.9711086750030518,0.5652173757553101,0.0,2.1371779441833496,0.0,0.0,3.7971420288085938,0.0,0.0,0.6526132822036743,0.0,0.0,7.0,19.0,2.0,1.0,0.0,0.2080840617418289,-6.246554374694824
LFTIUFQVEXYXLU-ZDUSSCGKSA-N,LFTIUFQVEXYXLU,CCCCN1C(=S)NC[C@@H]1Cc1ccccc1,geom_drugs,True,batch5,-5.7906270027160645,0.2773145139217376,2.602593898773194,2.1637372970581055,1.9813096523284912,0.8748673796653748,1.0,1.0,0.7647058963775635,1.0,1.8477736711502075,0.0,0.0,4.135219573974609,0.5784594416618347,0.0,0.342064619064331,0.0,0.0,7.0,22.0,2.0,2.0,0.0,0.1370845586061477,-5.7906270027160645
LFWGHPMADIPWPX-UHFFFAOYSA-N,LFWGHPMADIPWPX,CN1CCN(Cc2cc(=O)n3ccsc3n2)CC1,geom_drugs,True,batch5,-6.886326313018799,0.3664849698543548,1.7357032299041748,3.054664373397827,2.5129127502441406,0.837419331073761,1.0,0.7976417541503906,0.7222222089767456,0.0,2.2809197902679443,0.0,0.1318533569574356,2.724680185317993,0.7326407432556152,0.1395150572061538,1.0,0.0,0.0,5.0,16.0,4.0,1.0,0.0,0.1631668806076049,-6.886326313018799
LFXSLAPNGXZTTQ-UHFFFAOYSA-N,LFXSLAPNGXZTTQ,O=C1CC(c2cccc(F)c2)c2c(c3ccccc3[nH]c2=O)O1,geom_drugs,True,batch5,-4.978131294250488,0.2372704595327377,5.096513271331787,5.93540620803833,2.0533554553985596,0.9320143461227416,0.9109774231910706,0.7676295638084412,0.47826087474823,1.0,1.7474735975265503,0.0,0.0050245756283402,6.154641628265381,0.3402323424816131,0.0445591732859611,0.5319108366966248,0.0,0.0,1.0,12.0,2.0,2.0,0.0,0.1190013512969017,-4.978131294250488
LFYRFCRFKSGEMR-WDZFZDKYSA-N,LFYRFCRFKSGEMR,Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C1CC1,geom_drugs,True,batch5,-4.99987268447876,0.2936986088752746,1.045977234840393,2.5048959255218506,2.9819188117980957,0.8616200685501099,1.0,1.0,0.7777777910232544,0.0,2.196582794189453,0.0,0.0,5.391554832458496,0.149785429239273,0.0,0.6501119136810303,0.0,0.0,9.0,23.0,1.0,1.0,0.0,0.199285477399826,-4.99987268447876
LFYWOHLDCRVFDH-UHFFFAOYSA-N,LFYWOHLDCRVFDH,COc1ccc(-c2sc3ccccc3c2C#CC2(O)CCCCC2)cc1,geom_drugs,True,batch5,-5.4066033363342285,0.2400599420070648,4.499687194824219,5.1634979248046875,1.492263913154602,1.2042150497436523,1.0,0.9410965442657472,0.4615384638309479,1.0,1.81150221824646,0.0,0.0,5.762044906616211,0.5023302435874939,0.0,1.0,0.0,0.0,4.0,15.0,0.0,1.0,0.0,0.1740251779556274,-5.4066033363342285
LGSMHFNHTVMWNY-UHFFFAOYSA-N,LGSMHFNHTVMWNY,Cc1cccc(NC(=S)N2CCn3cccc3C2c2cccnc2)c1,geom_drugs,True,batch5,-4.924731731414795,0.2503115534782409,4.811079978942871,3.855987071990967,-0.0173645578324794,1.1393548250198364,1.0,0.7716982960700989,0.4399999976158142,0.0,2.1289374828338623,0.0,0.0,4.484588146209717,0.3695037364959717,0.0,0.30778968334198,0.0,0.0,8.0,15.0,2.0,3.0,0.0,0.256870836019516,-4.924731731414795
LGTXTMDJPFXCMX-UHFFFAOYSA-N,LGTXTMDJPFXCMX,O=C(Nc1ccccc1Cl)OC1CN2CCC1CC2,geom_drugs,True,batch5,-6.458566665649414,0.3121061623096466,1.5028659105300903,1.3009779453277588,2.794045925140381,0.8851039409637451,1.0,1.0,0.7894737124443054,1.0,2.061203956604004,0.0,0.0872323587536811,2.8891615867614746,0.6718283891677856,0.089365117251873,0.4043060839176178,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.2657960057258606,-6.458566665649414
LHCFNHDJTSIJPW-UHFFFAOYSA-N,LHCFNHDJTSIJPW,Cc1noc(NC(=O)c2ccc(F)cc2)c1C#N,geom_drugs,True,batch5,-5.188333034515381,0.3269523680210113,3.702552318572998,4.977132320404053,2.640498638153076,0.7349677681922913,0.8141247630119324,0.6707769632339478,0.5555555820465088,1.0,1.9345788955688477,0.0,0.0,4.236329555511475,0.238314151763916,0.0,0.6579505205154419,0.0,0.0,2.0,12.0,2.0,0.0,0.1261333376169204,0.3113296031951904,-5.188333034515381
LHFMYHGVJLRPSR-UHFFFAOYSA-N,LHFMYHGVJLRPSR,CC(=O)CCc1c(C)c2cc(C)ccc2[nH]c1=O,geom_drugs,True,batch5,-6.57662296295166,0.3038058280944824,1.5931735038757324,2.9822998046875,2.94638991355896,0.8430681228637695,1.0,1.0,0.8333333134651184,0.0,2.303844928741455,0.0,0.0,3.2118442058563232,0.4688966274261474,0.0,0.8788002133369446,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.2389999628067016,-6.57662296295166
LHGHAYQGJFVVFI-CHHVJCJISA-N,LHGHAYQGJFVVFI,O=C(N/N=C\c1ccc[nH]1)c1cncc(Br)c1,geom_drugs,True,batch5,-5.618281364440918,0.3641779124736786,0.4638643860816955,1.3934992551803589,2.966980218887329,0.758824348449707,1.0,0.86733478307724,0.8823529481887817,0.0,2.191168785095215,0.0,0.0,1.5003050565719604,0.5368269085884094,0.0,1.0,0.0,0.0,6.0,15.0,5.0,1.0,0.1689999997615814,0.1366516500711441,-5.618281364440918
LHJBCLDBYVWZGT-UHFFFAOYSA-N,LHJBCLDBYVWZGT,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccccc2F)C1,geom_drugs,True,batch5,-6.770086765289307,0.2768611907958984,1.0795589685440063,2.4792299270629883,2.848025321960449,1.0080859661102295,1.0,1.0,0.9545454382896424,0.0,2.2759079933166504,0.0,0.0487116798758506,5.297385215759277,0.4052115678787231,0.14630226790905,0.851094126701355,0.0,0.0,11.0,31.0,2.0,1.0,0.0,0.7757108211517334,-6.770086765289307
LHLKCILVJCXZRA-UHFFFAOYSA-N,LHLKCILVJCXZRA,CC(C)NC(=S)N(C)C1(c2ccccc2Cl)CCCCC1=O,geom_drugs,True,batch5,-4.072134971618652,0.2370862513780594,4.69928503036499,4.8917236328125,0.927556335926056,1.11865234375,0.9863174557685852,0.7498234510421753,0.4545454680919647,1.0,2.0884463787078857,0.0,0.0,3.846688270568848,0.2583953440189361,0.0,0.3611926436424255,0.0,0.0,10.0,15.0,2.0,0.0,0.0,0.38442462682724,-4.072134971618652
LHONGHLAYLYYIK-UHFFFAOYSA-N,LHONGHLAYLYYIK,CC(C)(C)NC(=O)c1cccnc1Sc1ccccc1,geom_drugs,True,batch5,-4.705012798309326,0.2282238155603408,4.153229236602783,3.974350690841675,0.6696075201034546,0.9612329602241516,0.8688662052154541,0.7198113203048706,0.5,0.0,2.230403184890747,0.0,0.0,5.686834335327148,0.4662996530532837,0.0,0.7322202920913696,0.0,0.0,7.0,13.0,1.0,1.0,0.0,0.1646506041288375,-4.705012798309326
LHUVROZWOLCCIK-UHFFFAOYSA-N,LHUVROZWOLCCIK,O=C1OCc2ccc(NC(=O)c3sccc3Cl)cc21,geom_drugs,True,batch5,-5.185391426086426,0.3029989004135132,3.657773017883301,4.004079341888428,1.148068070411682,0.8116702437400818,0.9126288890838624,0.6817218661308289,0.5789473652839661,0.0,2.3374221324920654,0.0,0.0021002031862735,6.763650894165039,0.516743540763855,0.0502462647855281,0.7740726470947266,0.0,0.0,3.0,10.0,2.0,1.0,0.0,0.1457011401653289,-5.185391426086426
LHYVAYLEGATWGU-UHFFFAOYSA-N,LHYVAYLEGATWGU,COc1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1,geom_drugs,True,batch5,-4.281502723693848,0.2373148798942566,4.336519241333008,5.077261924743652,1.814706325531006,1.0855053663253784,0.94501131772995,0.7716982960700989,0.4583333432674408,0.0,2.3267822265625,0.0,0.0,5.080512046813965,0.2789625823497772,0.0,0.7263339161872864,0.0,0.0,6.0,15.0,3.0,1.0,0.0,0.167293906211853,-4.281502723693848
LIAXUEYFJGDEDE-UHFFFAOYSA-N,LIAXUEYFJGDEDE,COc1cccc(C=Nc2ccc(C)c(F)c2)c1O,geom_drugs,True,batch5,-6.013411521911621,0.2755064368247986,3.8318920135498047,4.246431827545166,1.8308132886886597,0.8359283208847046,0.9098082184791564,0.8223690986633301,0.5263158082962036,1.0,1.9695509672164917,0.0,0.0,4.715614318847656,0.6072655320167542,0.0,1.0,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1916546821594238,-6.013411521911621
LIJFOIXRXNESHO-UHFFFAOYSA-N,LIJFOIXRXNESHO,CN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1,geom_drugs,True,batch5,-4.9867777824401855,0.2486162036657333,4.1570563316345215,5.1171698570251465,2.681365966796875,1.0166882276535034,1.0,1.0,0.5454545617103577,1.0,2.0082881450653076,0.0,0.0097687980160117,5.538373947143555,0.1950744539499282,0.0766568183898925,0.4044036269187927,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.17426697909832,-4.9867777824401855
LIJQCIJGALPOPS-UHFFFAOYSA-N,LIJQCIJGALPOPS,S=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-5.807325839996338,0.2658576667308807,3.279698371887207,4.454963684082031,2.368335723876953,0.9005304574966431,0.9959261417388916,0.6719930768013,0.5789473652839661,1.0,2.0027525424957275,0.0,0.0,3.66109848022461,0.0,0.0,0.4140585064888,0.0,0.0,4.0,13.0,3.0,1.0,0.0,0.225117951631546,-5.807325839996338
LIJXCAFRPKFKCP-UHFFFAOYSA-O,LIJXCAFRPKFKCP,C(#CC[NH+]1CCCC1)CC(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,-4.151906490325928,0.2515056431293487,4.146190643310547,5.251129627227783,2.538066864013672,1.0770466327667236,1.0,1.0,0.5,0.0,2.342210054397583,0.0,0.0005176975973881,7.675662517547607,0.0,0.1548833549022674,1.0,0.0,0.0,4.0,21.0,0.0,0.0,0.0,0.1543304622173309,-4.151906490325928
LJDOVEQSTNDGAQ-UHFFFAOYSA-N,LJDOVEQSTNDGAQ,CC1CC1C(=O)Nc1nc(-c2ccccc2)cs1,geom_drugs,True,batch5,-5.6231689453125,0.2927250862121582,3.399625062942505,3.000776529312134,2.9803595542907715,0.8318279385566711,0.9685714244842528,0.8195165395736694,0.6111111044883728,1.0,1.7741069793701172,0.0,0.0,5.835677623748779,0.4535261392593384,0.0,0.2941923439502716,0.0,0.0,1.0,14.0,1.0,1.0,0.0,0.1241421326994896,-5.6231689453125
LJGRAGCXEACNSB-UHFFFAOYSA-N,LJGRAGCXEACNSB,CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)ccc21,geom_drugs,True,batch5,-6.239563941955566,0.2500243186950683,1.4486744403839111,2.7392373085021973,2.8063266277313232,1.2369319200515747,1.0,1.0,0.692307710647583,0.0,2.1947455406188965,0.0,0.0,1.7389765977859497,0.5431845188140869,0.0,0.8711812496185303,0.0,0.0,5.0,27.0,2.0,0.0,0.0,0.3301905393600464,-6.239563941955566
LJJXQLJOIQPZDX-UHFFFAOYSA-N,LJJXQLJOIQPZDX,CC(=O)c1ccc(NC(=S)N2c3ccccc3CC2C)cc1,geom_drugs,True,batch5,-4.861312389373779,0.2439164817333221,3.667762041091919,5.008899688720703,2.363325357437134,1.0207024812698364,1.0,0.8973469734191895,0.5,1.0,1.9696391820907593,0.0,0.0,5.026552200317383,0.4136905372142792,0.0,0.185554638504982,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1910803169012069,-4.861312389373779
LJKLYFDMLGYRCA-UHFFFAOYSA-N,LJKLYFDMLGYRCA,COc1ccc(CNc2ccc(Br)cc2)cc1,geom_drugs,True,batch5,-5.612692832946777,0.3159002959728241,2.3428897857666016,2.925849437713623,1.6972674131393433,0.8235125541687012,1.0,1.0,0.7647058963775635,0.0,2.1688878536224365,0.0,0.0,4.145885467529297,0.4811016619205475,0.0,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.1579736769199371,-5.612692832946777
LJXJEXVXPIYSDG-UHFFFAOYSA-N,LJXJEXVXPIYSDG,COc1ccc(NC(=O)c2cccc(F)c2)cc1Cl,geom_drugs,True,batch5,-5.728952407836914,0.2986496686935425,3.2499570846557617,4.170693874359131,2.4622974395751953,0.8349534273147583,1.0,0.8333140015602112,0.6315789222717285,1.0,2.0294318199157715,0.0,0.0,5.107774257659912,0.2164180874824524,0.0,0.7453174591064453,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.151012897491455,-5.728952407836914
LKBYWBCEXWIRLK-UHFFFAOYSA-N,LKBYWBCEXWIRLK,COc1ccc2c(c1)CCc1c-2nc2ccccc2c1N1CCOCC1,geom_drugs,True,batch5,-5.15197229385376,0.2557512521743774,3.8962345123291016,4.1764397621154785,1.2464241981506348,1.147182822227478,1.0,1.0,0.5384615659713745,1.0,1.994179606437683,0.0,0.0344297215342521,4.815515041351318,0.0,0.1322295367717743,0.4082054495811462,0.0,0.0,7.0,22.0,2.0,2.0,0.0,0.2242985665798187,-5.15197229385376
LKKBPITUJNZEQO-UHFFFAOYSA-N,LKKBPITUJNZEQO,CSc1ccccc1NC(=O)Nc1cccc(F)c1,geom_drugs,True,batch5,-6.143866062164307,0.2959285676479339,1.571677803993225,3.2175936698913574,2.6339447498321533,0.8559139966964722,1.0,0.94516521692276,0.7368420958518982,1.0,2.055696725845337,0.0,0.0205913241952657,3.4282913208007812,0.0,0.0417227372527122,0.5390393137931824,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.2024652957916259,-6.143866062164307
LKQVZRPJVIKVPN-UHFFFAOYSA-N,LKQVZRPJVIKVPN,O=C1CCN(C(=O)CSc2ccc(Cl)cc2)N1,geom_drugs,True,batch5,-6.998144149780273,0.3264378607273102,0.9218912720680236,0.9543313384056092,2.621915578842163,0.7942938804626465,1.0,0.94516521692276,0.8235294222831726,1.0,1.8833355903625488,0.0,0.0,0.979065716266632,0.8756704330444336,0.0,1.0,1.0,0.9999160170555116,7.0,18.0,3.0,0.0,0.0,0.1478959023952484,-6.998144149780273
LKRVIKMYCTYUTJ-UHFFFAOYSA-N,LKRVIKMYCTYUTJ,Cn1ccnc1SCC(=O)Nc1cc(F)ccc1F,geom_drugs,True,batch5,-5.403289794921875,0.3180782794952392,3.163221597671509,3.8748457431793217,1.4967938661575315,0.8202150464057922,1.0,0.6979365348815918,0.6315789222717285,0.0,2.197399377822876,0.0,0.0,3.635101556777954,0.4173873960971832,0.0,0.6762664318084717,0.0,0.0,8.0,13.0,4.0,2.0,0.0,0.0948560461401939,-5.403289794921875
LKTAEYFIRFBIOU-UHFFFAOYSA-N,LKTAEYFIRFBIOU,Cc1ccc(C)c(NC(=O)Nn2cnnc2)c1,geom_drugs,True,batch5,-6.226248741149902,0.3661598861217499,0.851445198059082,1.1849459409713743,2.7461369037628174,0.750566303730011,1.0,0.9192217588424684,0.8235294222831726,1.0,2.0556726455688477,0.0,0.0118038514629006,0.9265741109848022,0.8591762185096741,0.0429717153310775,1.0,1.0,0.896368145942688,7.0,17.0,4.0,1.0,0.1315555572509765,0.1533121168613433,-6.226248741149902
LKWPLRNUINZWET-AUWJEWJLSA-N,LKWPLRNUINZWET,O=C(N/N=C\c1ccncc1)c1ccc(Br)s1,geom_drugs,True,batch5,-4.566189765930176,0.3487716019153595,2.3074002265930176,3.1181516647338867,1.9794154167175293,0.7781792283058167,1.0,0.7968460321426392,0.7647058963775635,0.0,2.3783140182495117,0.0,0.0,3.466240644454956,0.3326868414878845,0.0,0.8821352124214172,0.0,0.0,4.0,12.0,3.0,0.0,0.0,0.1511211991310119,-4.566189765930176
LLGYEYCMOOHSIE-UHFFFAOYSA-N,LLGYEYCMOOHSIE,c1ccc2cc3[nH]c(CN4CCCCC4)nc3cc2c1,geom_drugs,True,batch5,-6.832701683044434,0.3189580738544464,1.3324037790298462,0.8260245323181152,2.848616361618042,0.910480260848999,1.0,1.0,0.800000011920929,1.0,2.0132288932800293,0.0,0.1232850775122642,3.0757386684417725,0.8914220929145813,0.1237619072198867,0.5544672608375549,1.0,0.9812927842140198,10.0,21.0,3.0,2.0,0.0,0.1265235096216201,-6.832701683044434
LLMBBGTWNBZVGS-UHFFFAOYSA-N,LLMBBGTWNBZVGS,Cc1sc(CO)c(Sc2ccccc2)c1C(=O)O,geom_drugs,True,batch5,-4.590385437011719,0.2338106483221054,4.377764701843262,3.1352081298828125,1.088459014892578,0.842867374420166,0.7595522999763489,0.6719930768013,0.4444444477558136,1.0,1.878374457359314,0.0,0.0,5.9190287590026855,0.36522176861763,0.0,1.0,0.0,0.0,5.0,12.0,0.0,3.0,0.0,0.1440479010343551,-4.590385437011719
LMEPYNNZHODNKD-UHFFFAOYSA-N,LMEPYNNZHODNKD,O=C(ONC1=NCCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch5,-4.4601216316223145,0.3066297769546509,3.3668694496154785,4.416232585906982,2.613644599914551,0.8430681228637695,1.0,0.8017104268074036,0.5555555820465088,0.0,2.4099791049957275,0.0,0.006275444291532,5.494246006011963,0.1240306124091148,0.0467906035482883,0.4933446943759918,0.0,0.0,9.0,18.0,3.0,1.0,0.0,0.3259295225143432,-4.4601216316223145
LMNMFISSQCMTDB-UHFFFAOYSA-O,LMNMFISSQCMTDB,Cc1cc(Cl)cc(Cl)c1OCCCC[NH+](C)C,geom_drugs,True,batch5,-5.777714252471924,0.281144380569458,0.8913047909736633,1.432690978050232,3.147766590118408,0.915985643863678,1.0,1.0,0.8235294222831726,1.0,2.0931131839752197,0.0,0.0431042835116386,5.300186634063721,0.6089450716972351,0.1298420280218124,0.3198924660682678,0.0,0.0,7.0,25.0,1.0,2.0,0.0,0.1700350046157837,-5.777714252471924
LMNYZFUEOJRQSR-UHFFFAOYSA-N,LMNYZFUEOJRQSR,O=C(C(=O)N1CCOCC1)c1c[nH]c2ccccc12,geom_drugs,True,batch5,-6.980803489685059,0.3054319322109222,1.010000228881836,1.3725483417510986,3.0757968425750732,0.8242294192314148,1.0,1.0,0.8947368264198303,1.0,1.854915738105774,0.0,0.0,3.011279821395874,0.0,0.0,0.69895339012146,0.0,0.0,4.0,22.0,5.0,3.0,0.0399999991059303,0.1855196058750152,-6.980803489685059
LMUMOKROEFDGSQ-UHFFFAOYSA-N,LMUMOKROEFDGSQ,COC(=O)c1sccc1NC(=S)N1CCCCC1,geom_drugs,True,batch5,-4.425534248352051,0.2409289479255676,4.510130405426025,4.034780979156494,0.4876328706741333,0.8799713253974915,0.8509399890899658,0.7020052075386047,0.4444444477558136,1.0,2.011730432510376,0.0,0.0070117600262165,5.952851295471191,0.5660574436187744,0.0466249771416187,0.7637307047843933,0.0,0.0,6.0,16.0,2.0,3.0,0.0,0.1307377815246582,-4.425534248352051
LMXYVLFTZRPNRV-UHFFFAOYSA-N,LMXYVLFTZRPNRV,O=C1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1,geom_drugs,True,batch5,-4.43594217300415,0.2450315952301025,4.262940406799316,4.471342086791992,0.91006338596344,1.007082462310791,1.0,0.980432152748108,0.5714285969734192,1.0,1.9909626245498655,0.0,0.0,4.787357807159424,0.2511828541755676,0.0,0.7894916534423828,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.2019426971673965,-4.43594217300415
LNBGZWFNLVNDCJ-UHFFFAOYSA-N,LNBGZWFNLVNDCJ,Cc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1C(F)(F)F,geom_drugs,True,batch5,-5.553515911102295,0.2411245852708816,4.603966236114502,4.210761547088623,0.3983454704284668,1.0924158096313477,1.0,0.9929835200309752,0.5,1.0,2.003725051879883,0.0,0.0004680693382397,6.277632713317871,0.2120098620653152,0.0099937906488776,0.2154305130243301,0.0,0.0,8.0,18.0,2.0,2.0,0.0,0.1968845725059509,-5.553515911102295
LNLLWFFXFPKOOV-NTMALXAHSA-N,LNLLWFFXFPKOOV,CN1C(=O)/C(=C\N2CCc3ccccc32)C(=O)NC1=S,geom_drugs,True,batch5,-5.737503528594971,0.2860362231731415,3.432332754135132,4.505836009979248,1.903178572654724,0.8777061104774475,1.0,0.9711086750030518,0.550000011920929,0.0,2.192732334136963,0.0,0.0,6.182979583740234,0.0605473406612873,0.0,0.1414648592472076,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.137876346707344,-5.737503528594971
LNRQFWIFMYUWHB-JTQLQIEISA-N,LNRQFWIFMYUWHB,C[C@H](NC(=O)Cn1cncn1)c1ccccc1,geom_drugs,True,batch5,-5.824437618255615,0.3551275134086609,0.7700691819190979,2.3926661014556885,3.064284563064575,0.7701218724250793,1.0,1.0,0.9411764740943908,0.0,2.2771410942077637,0.0,0.0,3.5779476165771484,0.2878242433071136,0.0,1.0,0.0,0.0,6.0,22.0,4.0,0.0,0.0,0.1718924343585968,-5.824437618255615
LNTLPNPNMSADQK-UHFFFAOYSA-N,LNTLPNPNMSADQK,Cc1sc(-n2c(C)ccc2C)c(C(=O)NN)c1C,geom_drugs,True,batch5,-3.747207164764404,0.1262354552745819,5.938261985778809,4.7161688804626465,-0.7272161245346069,0.8699641823768616,0.3865547776222229,0.3250591158866882,0.2222222238779068,1.0,1.8514540195465088,0.0,0.0,5.626278877258301,0.8951427340507507,0.0,0.725681722164154,2.0,1.570964217185974,5.0,7.0,1.0,1.0,0.0002083333383779,0.156311497092247,-3.747207164764404
LOBLDOKNLBEWHI-ZRDIBKRKSA-N,LOBLDOKNLBEWHI,C/C(=C\c1ccccc1)C(=O)NCc1ccco1,geom_drugs,True,batch5,-5.224447250366211,0.3139640688896179,0.4900219440460205,1.5989580154418943,3.352131605148315,0.8264946341514587,1.0,1.0,0.8333333134651184,0.0,2.3003501892089844,0.0,0.0,2.948089122772217,0.0,0.0,0.6131813526153564,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.1794801652431488,-5.224447250366211
LOQNFOBAMOJWIY-UHFFFAOYSA-N,LOQNFOBAMOJWIY,O=C(Nc1ccc2c(c1)OCCO2)c1ccccn1,geom_drugs,True,batch5,-5.797684669494629,0.3242237567901611,3.5040557384490967,3.7899985313415527,1.1051863431930542,0.797275960445404,1.0,0.8454599976539612,0.6315789222717285,1.0,2.084622621536255,0.0,0.0,5.107041835784912,0.4161668121814728,0.0,0.4988289177417755,0.0,0.0,8.0,16.0,3.0,3.0,0.0044999998062849,0.1489691287279129,-5.797684669494629
LOULRBFJFCCLAD-UHFFFAOYSA-N,LOULRBFJFCCLAD,Cc1ccccc1N=C1SCC(=O)N1Cc1ccccc1,geom_drugs,True,batch5,-6.0586371421813965,0.2804451584815979,3.224867343902588,2.6052026748657227,2.7199320793151855,0.9617778062820436,1.0,0.94516521692276,0.6666666865348816,1.0,2.018561840057373,0.0,0.0656307116150856,2.485821485519409,0.7103118300437927,0.0745564475655555,0.2392386198043823,0.0,0.0,5.0,18.0,3.0,0.0,0.0,0.2229310274124145,-6.0586371421813965
LOVBRVYJKCPVSS-UHFFFAOYSA-N,LOVBRVYJKCPVSS,COc1cccc(NC2=CC(=O)CC(C)(C)C2)c1,geom_drugs,True,batch5,-6.509284496307373,0.2719170451164245,2.9007153511047363,3.770941257476806,2.0647997856140137,0.8651756048202515,1.0,0.94516521692276,0.6666666865348816,2.0,1.7477705478668213,0.0,0.0,6.582963943481445,0.0,0.0,0.5826475620269775,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1979731023311615,-6.509284496307373
LOVSXYDUHBWFEB-UHFFFAOYSA-N,LOVSXYDUHBWFEB,Cc1cc(SCc2cccc(C(F)(F)F)c2)nc(=O)[nH]1,geom_drugs,True,batch5,-5.324923038482666,0.2884055972099304,0.4667608737945556,1.6092499494552612,3.2663767337799072,0.8600143194198608,1.0,1.0,0.75,1.0,2.0033488273620605,0.0,0.0086355535313487,1.0080254077911377,0.8320513367652893,0.0287051349878311,1.0,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.249601125717163,-5.324923038482666
LPHZYWPMOGWFEC-UHFFFAOYSA-N,LPHZYWPMOGWFEC,S=C(Nc1cccc(Br)c1)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch5,-4.280714511871338,0.2182322591543197,4.950321674346924,3.946465969085694,-0.1128153577446937,1.152315378189087,0.8720190525054932,0.7230842709541321,0.4000000059604645,0.0,2.146390914916992,0.0,0.0,4.730259895324707,0.3510528802871704,0.0,0.324579119682312,0.0,0.0,8.0,12.0,2.0,3.0,0.0,0.2121803760528564,-4.280714511871338
LPKCHKLRDTZTHS-UHFFFAOYSA-N,LPKCHKLRDTZTHS,O=C(CNc1ccc(Br)cc1)c1ccccc1,geom_drugs,True,batch5,-6.03542423248291,0.3205742537975311,1.2293617725372314,2.7036542892456055,3.058218002319336,0.8022652268409729,1.0,1.0,0.8235294222831726,1.0,1.949715495109558,0.0,0.0,2.5560805797576904,0.0,0.0,0.6414109468460083,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.1455354690551757,-6.03542423248291
LPPFXMNSDKCUPN-UHFFFAOYSA-N,LPPFXMNSDKCUPN,COc1ccc(NC2(C#N)CCCCC2)cc1,geom_drugs,True,batch5,-5.691283226013184,0.3082312047481537,2.134850263595581,3.4381799697875977,2.174287796020508,0.8199856877326965,1.0,1.0,0.7058823704719543,1.0,1.9758836030960083,0.0,0.0,4.650048732757568,0.0,0.0,0.7569250464439392,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1225865185260772,-5.691283226013184
LPTNKMJWSRQXSC-UHFFFAOYSA-N,LPTNKMJWSRQXSC,CC(C)NC(=O)CN1C(=O)c2cccc3cccc1c23,geom_drugs,True,batch5,-5.307505130767822,0.2833195030689239,3.4929139614105225,3.7616374492645264,1.3459875583648682,0.8839856386184692,1.0,0.9711086750030518,0.699999988079071,0.0,2.280714511871338,0.0,0.0,4.558589458465576,0.1687847971916198,0.0,1.0,0.0,0.0,7.0,19.0,4.0,1.0,0.0,0.2006027996540069,-5.307505130767822
LPXIXMUWULDDOC-UHFFFAOYSA-N,LPXIXMUWULDDOC,CC(=O)N1CCN(Cc2ccc(Cl)nc2)CC1,geom_drugs,True,batch5,-5.860874652862549,0.3421618938446045,2.6479809284210205,3.567534923553467,1.9156365394592283,0.8217634558677673,1.0,0.9589627385139464,0.7058823704719543,0.0,2.361431360244751,0.0,0.055802471935749,4.241621494293213,0.0,0.1463804692029953,0.2861695885658264,0.0,0.0,3.0,18.0,2.0,0.0,0.0,0.1529202759265899,-5.860874652862549
LQEIOZKCJXGBKV-UHFFFAOYSA-N,LQEIOZKCJXGBKV,CC1CN(C(=S)NC(=O)c2ccco2)CC(C)O1,geom_drugs,True,batch5,-4.6022844314575195,0.2903285920619964,4.180686950683594,5.442458629608154,2.5200767517089844,0.8491756319999695,1.0,0.8276538848876953,0.5555555820465088,1.0,2.05287766456604,0.0,0.0,7.559586524963379,0.0,0.0,0.3663705587387085,0.0,0.0,10.0,19.0,2.0,1.0,0.0,0.1772918105125427,-4.6022844314575195
LQEPAKFRQUMPEH-UHFFFAOYSA-N,LQEPAKFRQUMPEH,CC(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C,geom_drugs,True,batch5,-5.072363376617432,0.3179764747619629,3.306959629058838,3.96210265159607,1.5207513570785522,0.8379355072975159,1.0,0.9232904314994812,0.7058823704719543,1.0,1.930707573890686,0.0,0.0469694845378398,3.235569477081299,0.4780756831169128,0.0469843447208404,0.6860437393188477,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.2296008467674255,-5.072363376617432
LQHICANBNSHMOZ-UHFFFAOYSA-N,LQHICANBNSHMOZ,COC(=O)c1sc(-c2ccccc2)cc1NC(C)=O,geom_drugs,True,batch5,-4.386345386505127,0.2748214900493622,3.7832088470458984,4.5628862380981445,1.8455345630645752,0.8564874529838562,0.9070757627487184,0.8195165395736694,0.5263158082962036,0.0,2.540226697921753,0.0,0.0037639394868165,6.372270584106445,0.3112019598484039,0.0465855821967124,0.6749988794326782,0.0,0.0,2.0,15.0,0.0,1.0,0.0,0.1260646134614944,-4.386345386505127
LQIJGUKTBDKXHB-UHFFFAOYSA-O,LQIJGUKTBDKXHB,CN1CC[NH+](CCOc2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch5,-5.726056098937988,0.2741634547710418,0.3055225014686584,1.8592774868011477,3.4083476066589355,0.9224085807800292,1.0,1.0,0.8333333134651184,0.0,2.263539552688598,0.0,0.0095778442919254,6.007833480834961,0.2443740665912628,0.1374941915273666,0.8482658863067627,0.0,0.0,3.0,27.0,2.0,1.0,0.0,0.2085588574409485,-5.726056098937988
LQKFGZSFKDMTCD-UHFFFAOYSA-N,LQKFGZSFKDMTCD,CNC(=S)N1CCC(n2cnc3ccccc32)CC1,geom_drugs,True,batch5,-7.350351333618164,0.2664464116096496,1.4487931728363037,2.785598039627075,2.742694854736328,0.9017347693443298,1.0,1.0,0.7894737124443054,1.0,2.0033323764801025,0.0,0.0,5.499761581420898,0.2814323306083679,0.0,0.5521859526634216,0.0,0.0,5.0,26.0,3.0,3.0,0.0,0.1375330537557602,-7.350351333618164
LQMBTZMAYDAQHC-UHFFFAOYSA-N,LQMBTZMAYDAQHC,O=S(=O)(Nc1cc(Cl)ccn1)c1ccc(Cl)cc1,geom_drugs,True,batch5,-5.102695465087891,0.3204887211322784,0.3516072332859039,1.589003562927246,3.2364463806152344,0.8166308403015137,1.0,0.9410965442657472,0.8888888955116272,0.0,2.3247053623199463,0.0,0.0,1.746066927909851,0.3717214465141296,0.0,1.0,0.0,0.0,1.0,16.0,4.0,1.0,0.0,0.1336673945188522,-5.102695465087891
LQNWDMJZDOTFPM-UHFFFAOYSA-N,LQNWDMJZDOTFPM,CCC(=O)Nc1nc2ccc3sc(C)nc3c2s1,geom_drugs,True,batch5,-5.619549751281738,0.3165711164474487,0.4700143039226532,1.983842134475708,3.1406261920928955,0.8078566193580627,1.0,0.7157426476478577,0.8333333134651184,1.0,1.8377865552902224,0.0,0.0,4.202817916870117,0.3984452188014984,0.0,0.2393370866775512,0.0,0.0,4.0,11.0,4.0,1.0,0.0,0.1459384709596634,-5.619549751281738
LQOCLQCXMNJAQD-UHFFFAOYSA-N,LQOCLQCXMNJAQD,CC1CN=C(N(C(=O)Nc2ccccc2)C(C)C)S1,geom_drugs,True,batch5,-4.18544340133667,0.2709621489048004,4.160819053649902,4.981655120849609,1.5924506187438965,0.9205448031425476,0.9603739976882936,0.7238799929618835,0.5263158082962036,0.0,2.2463479042053223,0.0,0.0232876036316156,4.784589767456055,0.3365245163440704,0.0436259694397449,0.6622830033302307,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.1080827713012695,-4.18544340133667
LQPOEOVHGWTOAP-UHFFFAOYSA-O,LQPOEOVHGWTOAP,O=C(C[NH+]1CCCCCC1)Nc1ccccc1F,geom_drugs,True,batch5,-7.013890743255615,0.3076525032520294,1.262701153755188,2.839916467666626,2.803086996078491,0.8645448088645935,1.0,1.0,0.8333333134651184,0.0,2.3169844150543213,0.0,0.0342734232544899,4.294294834136963,0.0,0.0924703106284141,0.3676100969314575,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.2045860439538955,-7.013890743255615
LQQZXHJCWOGKAN-UHFFFAOYSA-O,LQQZXHJCWOGKAN,[NH3+]CCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch5,-3.995497226715088,0.2392333894968032,4.312808990478516,3.5027549266815186,1.2645753622055054,0.975311815738678,0.7811999917030334,0.5244695544242859,0.380952388048172,0.0,2.259234666824341,0.0,0.0782035067677497,3.198108196258545,0.0,0.1564071625471115,0.1952310800552368,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.1281338930130005,-3.995497226715088
LQRZUMOPGUMWIQ-RIYZIHGNSA-N,LQRZUMOPGUMWIQ,Cc1ccc(/C=N/NC(=O)c2cccnc2)s1,geom_drugs,True,batch5,-5.305328845977783,0.3569085001945495,2.3512425422668457,3.53989839553833,1.9973318576812744,0.7678853273391724,1.0,0.7457547783851624,0.7058823704719543,0.0,2.1187734603881836,0.0,0.0,4.09901237487793,0.3972794711589813,0.0,0.7060065865516663,0.0,0.0,2.0,14.0,3.0,0.0,0.0,0.1240985691547393,-5.305328845977783
LQVHUUVFQRNPHG-UHFFFAOYSA-N,LQVHUUVFQRNPHG,CSc1cccc(NC(=S)Nc2ccc(F)cc2)c1,geom_drugs,True,batch5,-5.09989070892334,0.2703010439872741,3.594830274581909,4.113430023193359,1.9142333269119265,0.8914121985435486,1.0,0.7716982960700989,0.6315789222717285,1.0,1.8564969301223757,0.0,0.0,4.398966312408447,0.3476071655750274,0.0,0.5063180923461914,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.160232275724411,-5.09989070892334
LQZPSWMMTICWHD-UHFFFAOYSA-N,LQZPSWMMTICWHD,S=C(NCc1ccccc1)NCc1ccccc1,geom_drugs,True,batch5,-5.757338047027588,0.2803371250629425,1.7985719442367554,3.2734909057617188,2.3686208724975586,0.8684157729148865,1.0,1.0,0.7777777910232544,1.0,2.062170028686523,0.0,0.0,3.186491012573242,0.0,0.0,0.6170080900192261,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.2363838404417038,-5.757338047027588
LRDPIQDNOGDQLU-UHFFFAOYSA-N,LRDPIQDNOGDQLU,Cc1cccc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1,geom_drugs,True,batch5,-4.896862506866455,0.2288174778223037,4.688948631286621,5.168993949890137,1.1947925090789795,1.2067670822143557,0.9150460958480836,0.7716982960700989,0.3703703582286834,0.0,2.1471760272979736,0.0,0.0,4.637924671173096,0.1935700327157974,0.0,0.6331765651702881,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1551088690757751,-4.896862506866455
LRLGPYBYEJHUAH-UHFFFAOYSA-N,LRLGPYBYEJHUAH,Cc1cc(C)n(CC(=O)NC2CCCCC2)n1,geom_drugs,True,batch5,-5.723202705383301,0.3026963174343109,1.1879265308380127,2.73811936378479,2.601910352706909,0.8449892401695251,1.0,1.0,0.8823529481887817,0.0,2.174328565597534,0.0,0.0,2.6157450675964355,0.7417572140693665,0.0,0.8309187293052673,0.0,0.0,9.0,23.0,4.0,1.0,0.0,0.1512083262205124,-5.723202705383301
LRLZBXRIABESDY-XYOKQWHBSA-N,LRLZBXRIABESDY,O=C1/C(=C\c2ccco2)SC(=S)N1c1ccc(O)cc1,geom_drugs,True,batch5,-3.671804428100586,0.2451226264238357,4.545749664306641,3.5257673263549805,0.3549180328845978,0.8685304522514343,0.8193626403808594,0.6201061010360718,0.5,0.0,2.2481911182403564,0.0,0.0,1.936830759048462,0.9092294573783876,0.0,1.0,0.0,0.0,6.0,11.0,3.0,1.0,0.0,0.1140219643712043,-3.671804428100586
LRPZBHSJWXDRER-UHFFFAOYSA-N,LRPZBHSJWXDRER,C=CCC(NCc1ccccc1)c1ccccc1,geom_drugs,True,batch5,-3.616825819015503,0.226971760392189,4.950380802154541,5.801656246185303,2.1436727046966553,0.8841290473937988,0.6856704354286194,0.598231315612793,0.3888888955116272,1.0,1.7935051918029783,0.0,0.0717664659023284,4.790369510650635,0.3896767795085907,0.1350622922182083,1.0,0.0,0.0,4.0,12.0,1.0,1.0,0.0,0.1668217629194259,-3.616825819015503
LRRSXFFFFBRIJH-NTEUORMPSA-N,LRRSXFFFFBRIJH,Cn1cccc1/C=N/NC(=O)c1ccncc1,geom_drugs,True,batch5,-5.457425594329834,0.3638648390769958,3.576124668121338,4.422863960266113,2.5138864517211914,0.7481576800346375,0.9642756581306458,0.6979365348815918,0.6470588445663452,0.0,2.1036217212677,0.0,0.0,5.204977035522461,0.3080824613571167,0.0,0.8256348371505737,0.0,0.0,3.0,14.0,4.0,1.0,0.0,0.1662284135818481,-5.457425594329834
LRTNQGMAKSZKTG-UHFFFAOYSA-N,LRTNQGMAKSZKTG,S=c1[nH]nc(CN2CCCC2)n1Cc1ccccc1,geom_drugs,True,batch5,-5.156566619873047,0.3163310587406158,2.4747753143310547,1.9034663438796997,2.9529001712799072,0.9051469564437866,1.0,0.94516521692276,0.7368420958518982,1.0,2.0801150798797607,0.0,0.1134979724884033,4.002821922302246,0.6665715575218201,0.1333418041467666,0.8955680727958679,0.0,0.0,4.0,18.0,3.0,3.0,0.0,0.2220499664545059,-5.156566619873047
LSAPTPWUWQYFGK-GZTJUZNOSA-N,LSAPTPWUWQYFGK,C/C(=N\NC(=O)c1ccccc1)c1ccccc1F,geom_drugs,True,batch5,-5.493435382843018,0.3099220991134643,1.948443293571472,3.328066825866699,2.972541093826294,0.8328889012336731,1.0,0.9220743179321288,0.6842105388641357,0.0,2.247145175933838,0.0,0.0,4.947772979736328,0.0,0.0,0.3942186236381531,0.0,0.0,7.0,18.0,3.0,0.0,0.0,0.1527652293443679,-5.493435382843018
LSFGHDIRMLUNIO-UHFFFAOYSA-N,LSFGHDIRMLUNIO,Cc1ccc(N2CC(C(N)=O)CC2=O)cc1C,geom_drugs,True,batch5,-7.383523941040039,0.3327522575855255,0.4548019170761108,1.469995141029358,3.3423736095428467,0.7859498262405396,1.0,1.0,0.9411764740943908,1.0,1.9539645910263064,0.0,0.0,3.275648593902588,0.431775152683258,0.0,1.0,0.0,0.0,3.0,20.0,4.0,2.0,0.0566666685044765,0.1607838571071624,-7.383523941040039
LSKZDQMPCSMAOG-UHFFFAOYSA-N,LSKZDQMPCSMAOG,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccon1,geom_drugs,True,batch5,-5.340420722961426,0.350320041179657,2.6982264518737793,3.8405065536499023,2.790590286254883,0.7424802780151367,0.9126288890838624,0.7692810893058777,0.6470588445663452,1.0,2.021156072616577,0.0,0.0106235099956393,4.899633884429932,0.1227084100246429,0.0437462329864501,0.6649041175842285,0.0,0.0,1.0,12.0,2.0,0.0,0.0477333329617977,0.3501644134521484,-5.340420722961426
LSMPCBOSXUQUIN-GZTJUZNOSA-N,LSMPCBOSXUQUIN,Cc1ccc2c(c1)S/C(=C/c1ccc[n+](C)c1)N2CCO,geom_drugs,True,batch5,-7.394134521484375,0.2566661238670349,0.7961713671684265,2.1849148273468018,3.0185627937316895,0.9912257790565492,1.0,1.0,0.9523809552192688,0.0,2.1884515285491943,0.0,0.0,3.684386968612671,0.0,0.0,0.5587599873542786,0.0,0.0,4.0,26.0,3.0,2.0,0.0,0.2363524734973907,-7.394134521484375
LUDSGWSRADYFNT-UHFFFAOYSA-N,LUDSGWSRADYFNT,Cc1ccccc1NC(=O)NC1CCCCC1C,geom_drugs,True,batch5,-5.400258541107178,0.2882696092128753,2.0029566287994385,3.0892984867095947,2.016094923019409,0.893906831741333,1.0,1.0,0.7777777910232544,1.0,1.9897009134292605,0.0,0.0420799329876899,3.0076427459716797,0.56055748462677,0.0424709916114807,0.6602881550788879,0.0,0.0,7.0,21.0,3.0,2.0,0.0,0.2030642628669738,-5.400258541107178
LUDUOUVWULFVST-UHFFFAOYSA-N,LUDUOUVWULFVST,CSc1ccc(CN2CCCN(C)CC2)cc1,geom_drugs,True,batch5,-6.228084087371826,0.3109501898288727,0.6561673283576965,1.6354197263717651,3.3628623485565186,0.8973476886749268,1.0,1.0,0.8235294222831726,0.0,2.2212893962860107,0.0,0.0731404274702072,4.616551399230957,0.3097688555717468,0.1207878515124321,0.4836925268173218,0.0,0.0,6.0,26.0,2.0,1.0,0.0,0.1290173977613449,-6.228084087371826
LUNFUCOZDOLWDT-UHFFFAOYSA-O,LUNFUCOZDOLWDT,O=C(Cc1ccccc1)OCC[NH+]1CCCCC1,geom_drugs,True,batch5,-5.417297840118408,0.3039624989032745,1.6794919967651367,1.1991839408874512,2.242164850234986,0.8984085917472839,1.0,1.0,0.7777777910232544,0.0,2.1146233081817627,0.0,0.0584811903536319,2.1221742630004883,0.6907409429550171,0.0781892538070678,1.0,0.0,0.0,10.0,24.0,3.0,2.0,0.0,0.2272318005561828,-5.417297840118408
LUTSGHPMAOLNII-UHFFFAOYSA-N,LUTSGHPMAOLNII,CC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1cccs1,geom_drugs,True,batch5,-5.019968032836914,0.2015114575624466,4.990922451019287,4.369481086730957,1.6618412733078003,0.9387527108192444,0.8235852122306824,0.8235852122306824,0.380952388048172,2.0,1.690651774406433,0.0,0.0,3.9231884479522705,0.7544832825660706,0.0,0.325907826423645,0.0,0.0,4.0,17.0,0.0,2.0,0.0,0.223026156425476,-5.019968032836914
LUZPCLURXBMOQH-UHFFFAOYSA-N,LUZPCLURXBMOQH,O=C(CNc1cccc(Cl)c1)c1ccc(Cl)cc1,geom_drugs,True,batch5,-6.114386081695557,0.2956414818763733,0.7995852828025818,2.404066324234009,3.138465881347656,0.8399426341056824,1.0,1.0,0.7777777910232544,1.0,1.9654603004455569,0.0,0.0,2.498767137527466,0.0,0.0,0.672290563583374,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.1804145723581314,-6.114386081695557
LVJSOWNPJNNUDT-UHFFFAOYSA-N,LVJSOWNPJNNUDT,Cc1cccnc1NC(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch5,-5.717696666717529,0.3342213928699493,2.5942654609680176,3.996753454208374,2.2141246795654297,0.8091756105422974,1.0,0.8195165395736694,0.7222222089767456,0.0,2.1221330165863037,0.0,0.0190678518265485,3.909204244613647,0.2017399668693542,0.0432455204427242,0.3229256570339203,0.0,0.0,7.0,15.0,4.0,0.0,0.0,0.145729511976242,-5.717696666717529
LVPBIJNAMHEKDK-UHFFFAOYSA-N,LVPBIJNAMHEKDK,O=C(Cc1ccccc1)Nc1ccccc1N1CCCC1,geom_drugs,True,batch5,-5.10206937789917,0.2589914500713348,2.941715955734253,3.6969051361083984,1.6780133247375488,0.973620057106018,1.0,0.94516521692276,0.5714285969734192,0.0,2.340254306793213,0.0,0.0,3.022949695587158,0.5545678734779358,0.0,0.9647011160850524,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1210494190454483,-5.10206937789917
LVUNTUIYDNZMTN-UHFFFAOYSA-N,LVUNTUIYDNZMTN,O=C(NC1CCCCC1)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch5,-4.804609298706055,0.2457921952009201,3.4850478172302246,3.643369674682617,1.3133723735809326,0.9992257952690125,1.0,0.9014156460762024,0.5,1.0,2.039990186691284,0.0,0.0,4.051753520965576,0.3083871901035309,0.0,0.7163798809051514,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1508238911628723,-4.804609298706055
LVZPYQMBOPESIL-UHFFFAOYSA-N,LVZPYQMBOPESIL,CC(C)OC(=O)C(C)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch5,-4.984567642211914,0.327696144580841,2.674863576889038,3.8775577545166016,2.036019802093506,0.8192688226699829,1.0,0.9014156460762024,0.6470588445663452,0.0,2.2252204418182373,0.0,0.0199685227125883,2.5603108406066895,0.0,0.0442389175295829,0.4874366819858551,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.1989430487155914,-4.984567642211914
LWCGRPCGYPCFEZ-UHFFFAOYSA-N,LWCGRPCGYPCFEZ,CC1(C)CC(=O)C(C2=NC3(CCCCC3)Cc3ccccc32)=C(O)C1,geom_drugs,True,batch5,-5.56425666809082,0.2401093542575836,4.386765003204346,4.836490154266357,1.5744874477386477,1.181390643119812,1.0,0.949233889579773,0.4799999892711639,1.0,1.6788498163223269,0.0,0.0,3.8928544521331783,0.5600163340568542,0.0,1.0,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.2553070485591888,-5.56425666809082
LWOMBHVRHLEMNU-UHFFFAOYSA-N,LWOMBHVRHLEMNU,COC(=O)c1cccc(NC(=O)c2ccco2)c1,geom_drugs,True,batch5,-5.165280818939209,0.3313302099704742,4.001344680786133,4.8334479331970215,2.3721272945404053,0.7636702656745911,0.8835157155990601,0.7716982960700989,0.5555555820465088,1.0,2.0710113048553467,0.0,0.0226011555641889,1.478270411491394,0.5360895991325378,0.0474221408367157,0.6388786435127258,0.0,0.0,2.0,15.0,2.0,2.0,0.056933332234621,0.2324637323617935,-5.165280818939209
LWVMLLHHEDTCDE-UHFFFAOYSA-N,LWVMLLHHEDTCDE,CC(=O)OCC(=O)Nc1c(C)cc(C)cc1C,geom_drugs,True,batch5,-4.6283698081970215,0.3374857306480407,2.7549960613250732,3.905062437057495,2.095151424407959,0.8103512525558472,1.0,0.8235852122306824,0.7058823704719543,0.0,2.2114176750183105,0.0,0.0281541980803012,1.9375637769699097,0.3626193702220917,0.0419354997575283,0.912903368473053,0.0,0.0,8.0,17.0,4.0,2.0,0.0,0.2428097426891327,-4.6283698081970215
LWXITTNFSSJVQP-UHFFFAOYSA-N,LWXITTNFSSJVQP,CCNC(=O)OCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.601669788360596,0.2933815121650696,2.0207343101501465,3.1008872985839844,2.8628978729248047,0.8480859994888306,1.0,1.0,0.7647058963775635,1.0,1.7822859287261963,0.0,0.0054295216687023,5.571834564208984,0.1723039001226425,0.0443183258175849,0.6646363735198975,0.0,0.0,8.0,29.0,1.0,2.0,0.0,0.1369897127151489,-6.601669788360596
LXCPEFNLQDHPIP-UHFFFAOYSA-N,LXCPEFNLQDHPIP,CCNC(=O)c1ccccc1SCc1ccccc1,geom_drugs,True,batch5,-4.849648475646973,0.2509933710098266,3.647636890411377,2.5703372955322266,1.1064858436584473,0.917620062828064,0.9589627385139464,0.8714034557342529,0.5263158082962036,1.0,2.094712972640991,0.0,0.0,5.393301963806152,0.7212986350059509,0.0,0.7834898829460144,0.0,0.0,4.0,17.0,0.0,1.0,0.0,0.1535194814205169,-4.849648475646973
LXEPHADHRTZNCT-UHFFFAOYSA-N,LXEPHADHRTZNCT,CC(C)(C)C1=NN(C(=O)c2ccccc2)C(O)(C(C)(C)C)C1,geom_drugs,True,batch5,-4.609776973724365,0.2137288898229599,4.332638740539551,5.161843299865723,1.7913439273834229,1.0880286693572998,0.8508930802345276,0.6460495591163635,0.4545454680919647,0.0,2.270279884338379,0.0,0.0,4.276474475860596,0.2321422398090362,0.0,1.0,0.0,0.0,3.0,12.0,3.0,1.0,0.0,0.236946240067482,-4.609776973724365
LXPYJBYTCPQXHW-UHFFFAOYSA-N,LXPYJBYTCPQXHW,Cc1ccccc1NC(=O)c1c(Cl)nc(C)c(Cl)c1C,geom_drugs,True,batch5,-5.211994647979736,0.2551884949207306,3.49729061126709,4.775249481201172,2.404008626937866,0.9405878186225892,1.0,0.9711086750030518,0.6000000238418579,1.0,2.0002102851867676,0.0,0.0,4.416159629821777,0.0,0.0,0.7145180702209473,0.0,0.0,3.0,19.0,2.0,0.0,0.0,0.1527755260467529,-5.211994647979736
LXRNXZMWTYNVRF-UHFFFAOYSA-N,LXRNXZMWTYNVRF,O=C(c1ccc(=O)[nH]n1)N1CCc2ccccc2C1,geom_drugs,True,batch5,-6.933012008666992,0.3232600688934326,0.8995586037635803,1.3242793083190918,2.916722059249878,0.8125877976417542,1.0,1.0,0.8947368264198303,0.0,2.15395188331604,0.0,0.0,1.8966108560562136,0.2736632227897644,0.0,1.0,0.0,0.0,5.0,20.0,5.0,1.0,0.101000003516674,0.1599316298961639,-6.933012008666992
LXTKQRJZROGECH-UHFFFAOYSA-N,LXTKQRJZROGECH,Fc1c(F)c(F)c(CSc2nc3ccccc3[nH]2)c(F)c1F,geom_drugs,True,batch5,-5.445284843444824,0.2815921008586883,0.3455357849597931,1.7414427995681765,3.2740206718444824,0.8658351302146912,1.0,0.941516935825348,0.7272727489471436,1.0,1.9592403173446655,0.0,0.0,3.5330705642700195,0.6773487329483032,0.0,0.8236642479896545,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.2230605632066726,-5.445284843444824
LXZOBIFBQUEAET-UHFFFAOYSA-N,LXZOBIFBQUEAET,COc1c(F)c(F)c(C(=O)O)c(Nc2ccccc2)c1F,geom_drugs,True,batch5,-4.321767330169678,0.2875302731990814,4.128793239593506,4.7422943115234375,1.5794594287872314,0.8416917324066162,0.9316830039024352,0.8442438840866089,0.523809552192688,0.0,2.2995195388793945,0.0,0.0,7.205210208892822,0.1483808010816574,0.0,0.6279134750366211,0.0,0.0,4.0,15.0,1.0,3.0,0.0,0.1928727328777313,-4.321767330169678
LYALCTIYMWWLGG-UHFFFAOYSA-N,LYALCTIYMWWLGG,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccccc1,geom_drugs,True,batch5,-6.151587963104248,0.2738853693008423,3.3494319915771484,4.299901008605957,1.894301414489746,0.9063225984573364,1.0,1.0,0.699999988079071,1.0,1.9031718969345093,0.0,0.0200636554509401,4.9248881340026855,0.4229686260223388,0.0422126427292823,0.7905245423316956,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.3463163077831268,-6.151587963104248
LYFJGTIFFFMUCR-OATJNCPRSA-N,LYFJGTIFFFMUCR,COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CC[C@H]12)C[C@H]4O,geom_drugs,True,batch5,-5.416910171508789,0.2508208453655243,3.6143174171447754,4.070530891418457,1.5106257200241089,1.217663049697876,1.0,1.0,0.625,0.0,2.1995184421539307,0.0,0.0017316646408289,6.777987957000732,0.3883109986782074,0.042503323405981,0.3635881543159485,0.0,0.0,10.0,32.0,1.0,1.0,0.0,0.1355513930320739,-5.416910171508789
LYWLHXAJLPSBEP-UHFFFAOYSA-N,LYWLHXAJLPSBEP,COc1ccccc1CNC(=O)C1CCCC1,geom_drugs,True,batch5,-5.55330228805542,0.3148909509181976,0.7516074776649475,2.1620378494262695,3.030895709991455,0.8250609040260315,1.0,1.0,0.8823529481887817,0.0,2.113170862197876,0.0,0.0,3.271744728088379,0.4738519489765167,0.0,0.2828077673912048,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.2088649123907089,-5.55330228805542
LYXCUCCJBOTLKF-ARJAWSKDSA-N,LYXCUCCJBOTLKF,Cc1cc(C)c(NC(=O)/C=C\C(=O)O)c(Cl)c1,geom_drugs,True,batch5,-4.40775203704834,0.3441184759140014,2.534804344177246,1.9489123821258545,2.305203676223755,0.7841720581054688,1.0,0.7554835677146912,0.7647058963775635,0.0,2.12750244140625,0.0,0.0,1.8775044679641724,0.4984887540340423,0.0,0.7852625250816345,1.0,0.8584362864494324,4.0,12.0,4.0,2.0,0.1066666692495346,0.2152473777532577,-4.40775203704834
LZAMNZVSXOYSIG-UHFFFAOYSA-N,LZAMNZVSXOYSIG,CC1CCCCN1C(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.264903545379639,0.2600613236427307,2.6629931926727295,4.052639007568359,2.5613901615142822,0.9994552135467528,1.0,1.0,0.6499999761581421,0.0,2.273030042648315,0.0,0.0095392679795622,5.0037760734558105,0.1141123995184898,0.0430329516530036,0.7324221134185791,0.0,0.0,7.0,26.0,2.0,0.0,0.0,0.1149889305233955,-6.264903545379639
LZGLSNOSGGDQJB-XFFZJAGNSA-N,LZGLSNOSGGDQJB,C/C(Cl)=C/Cc1c(C)[nH]c2c(ccc3ccccc32)c1=O,geom_drugs,True,batch5,-5.357283115386963,0.260568767786026,4.260985851287842,5.025309085845947,1.5914981365203855,0.963756263256073,1.0,0.9670400023460388,0.5714285969734192,0.0,2.182765245437622,0.0,0.0,5.642179489135742,0.259157657623291,0.0,0.6472845673561096,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.1300074011087417,-5.357283115386963
LZJDHKWIGJESRE-UHFFFAOYSA-N,LZJDHKWIGJESRE,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc21,geom_drugs,True,batch5,-3.762354850769043,0.231090247631073,5.012506484985352,5.958276748657227,2.7521395683288574,1.1443727016448977,0.9232566356658936,0.7238799929618835,0.4166666567325592,0.0,2.163347005844116,0.0,0.0,4.76806640625,0.3696542680263519,0.0,0.9972148537635804,0.0,0.0,1.0,15.0,2.0,0.0,0.0,0.3009876310825348,-3.762354850769043
LZTZVTKECXCJLY-UHFFFAOYSA-N,LZTZVTKECXCJLY,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccsc1,geom_drugs,True,batch5,-4.739577293395996,0.2297635674476623,4.052598476409912,4.790771484375,1.6219382286071775,0.962035834789276,0.9150460958480836,0.7457547783851624,0.4761904776096344,1.0,1.918950438499451,0.0,0.0003019984578713,7.390020370483398,0.0,0.0486611761152744,0.4797443747520447,0.0,0.0,2.0,14.0,2.0,2.0,0.0,0.1992160677909851,-4.739577293395996
LZVOZBRKHPZNNK-UHFFFAOYSA-N,LZVOZBRKHPZNNK,COc1ccc(N2C(=O)CC(C#N)=C2N)cc1,geom_drugs,True,batch5,-6.758645534515381,0.3865784406661987,0.5339310169219971,1.3890055418014526,3.1372427940368652,0.7310107350349426,1.0,0.9670400023460388,0.9411764740943908,0.0,2.3062782287597656,0.0,0.0,3.4533629417419434,0.0,0.0,0.2188890874385833,1.0,0.4398150742053985,8.0,16.0,5.0,2.0,0.3224999904632568,0.2165499329566955,-6.758645534515381
LZXZFWUIOLLEKE-UHFFFAOYSA-N,LZXZFWUIOLLEKE,Cc1ccc2c(c1)SC1=NC(c3ccccc3)(C(F)(F)F)NC(=O)N12,geom_drugs,True,batch5,-4.6555609703063965,0.2247920781373977,5.08281946182251,5.7508745193481445,2.0413076877593994,1.0223369598388672,0.9194169044494628,0.7704821825027466,0.4399999976158142,1.0,1.9990146160125732,0.0,0.0025321410503238,5.797137260437012,0.1797988265752792,0.0273438915610313,0.2846979796886444,0.0,0.0,0.0,14.0,2.0,0.0,0.0,0.2841725051403045,-4.6555609703063965
LZZRUXBWUMXCNJ-UHFFFAOYSA-N,LZZRUXBWUMXCNJ,CCOC(=O)c1ccc2nc(C)c3c(c2c1)OC(C)C3,geom_drugs,True,batch5,-5.268876075744629,0.2949354648590088,3.32235050201416,4.144864082336426,1.68216872215271,0.8951398134231567,1.0,0.94516521692276,0.6000000238418579,0.0,2.3067080974578857,0.0,0.0357143692672252,4.203416347503662,0.0,0.0918733850121498,0.1443478763103485,0.0,0.0,3.0,18.0,2.0,2.0,0.0,0.1484750062227249,-5.268876075744629
MALWDZBJDDESJP-UHFFFAOYSA-N,MALWDZBJDDESJP,Cc1ccc2nc(-c3cccnc3)c(NC3CCCC3)n2c1,geom_drugs,True,batch5,-5.363829135894775,0.2631144225597381,2.769665241241455,4.061246871948242,2.3596670627593994,0.9968745708465576,1.0,1.0,0.7272727489471436,1.0,1.9300305843353271,0.0,0.0379471033811569,5.14134407043457,0.0,0.1947164833545684,0.4740960597991943,0.0,0.0,9.0,25.0,4.0,1.0,0.0,0.154651403427124,-5.363829135894775
MAQKKEVMGHXRLE-UHFFFAOYSA-N,MAQKKEVMGHXRLE,COc1cc(O)sc1C=Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-4.754655838012695,0.2956244647502899,2.4909768104553223,3.914985418319702,2.2984273433685303,0.8399713039398193,1.0,0.9070757627487184,0.7777777910232544,1.0,1.866855263710022,0.0,0.0,4.146820545196533,0.2191482633352279,0.0,0.2752670049667358,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.2764832079410553,-4.754655838012695
MBEBICCTRTXRSP-UHFFFAOYSA-N,MBEBICCTRTXRSP,CNC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,geom_drugs,True,batch5,-6.9233503341674805,0.3208860456943512,0.5395827889442444,2.1972286701202393,3.3296635150909424,0.8018351197242737,1.0,1.0,0.8888888955116272,1.0,1.8824858665466309,0.0,0.0,2.321751832962036,0.0,0.0,1.0,0.0,0.0,8.0,20.0,4.0,2.0,0.0,0.1845043897628784,-6.9233503341674805
MBEXSWQSTRFSFD-UHFFFAOYSA-N,MBEXSWQSTRFSFD,Cc1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)n1,geom_drugs,True,batch5,-6.355620861053467,0.2876685857772827,0.2673905789852142,1.841947078704834,3.2538881301879883,0.8740931749343872,1.0,1.0,0.8947368264198303,0.0,2.172693252563477,0.0,0.0,1.5509766340255735,0.4904744923114776,0.0,0.8754555583000183,0.0,0.0,2.0,17.0,4.0,1.0,0.0,0.2409354895353317,-6.355620861053467
MBKLXMDLWISXIS-UHFFFAOYSA-N,MBKLXMDLWISXIS,COc1cccc(CNc2ccccn2)c1O,geom_drugs,True,batch5,-5.755746841430664,0.3574833571910858,1.6866238117218018,3.225980758666992,2.7025680541992188,0.7648745775222778,1.0,0.9711086750030518,0.7647058963775635,1.0,2.0767226219177246,0.0,0.018151095137,5.564901828765869,0.0,0.14694644510746,0.3355733454227447,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1157174184918403,-5.755746841430664
MBKSCGSOCYPGBV-UHFFFAOYSA-N,MBKSCGSOCYPGBV,Cc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,geom_drugs,True,batch5,-4.277881622314453,0.2522225081920624,4.558770179748535,4.6479339599609375,0.8129973411560059,0.7763153910636902,0.6079601049423218,0.520400881767273,0.3888888955116272,0.0,2.314870834350586,0.0,0.0,4.806240081787109,0.5889913439750671,0.0,1.0,0.0,0.0,1.0,9.0,0.0,2.0,0.0,0.2533464729785919,-4.277881622314453
MBSHSAISLICYDE-UHFFFAOYSA-N,MBSHSAISLICYDE,O=C(O)c1ccccc1NC(=O)C1CCCO1,geom_drugs,True,batch5,-4.0248122215271,0.3401652872562408,3.7381858825683594,4.170600891113281,1.648302674293518,0.7419354915618896,0.8493748307228088,0.6501182317733765,0.529411792755127,0.0,2.374298334121704,0.0,0.0,3.4927570819854736,0.0,0.0,0.6914388537406921,0.0,0.0,5.0,14.0,3.0,4.0,0.1562999933958053,0.122035875916481,-4.0248122215271
MBVUZIJENZJPGJ-UHFFFAOYSA-N,MBVUZIJENZJPGJ,COc1ccccc1NC(=O)N1CCN(C)CC1,geom_drugs,True,batch5,-6.563076019287109,0.3331392705440521,0.4811218082904815,1.5059343576431274,3.4193694591522217,0.8507240414619446,1.0,1.0,0.9444444179534912,0.0,2.1871767044067383,0.0,0.0748199969530105,2.603660345077514,0.5067887902259827,0.0817765370011329,1.0,0.0,0.0,12.0,26.0,5.0,4.0,0.0,0.2487071603536605,-6.563076019287109
MBWOTAXKUVDVNQ-ZZEZOPTASA-N,MBWOTAXKUVDVNQ,O=C(c1cccc2c1-c1ccccc1/C2=N/O)N1CCCCC1,geom_drugs,True,batch5,-4.316199779510498,0.255004733800888,4.714629173278809,5.526510238647461,1.7099531888961792,1.0073978900909424,1.0,0.9014156460762024,0.4347825944423675,0.0,2.332270383834839,0.0,3.9558549360663164e-06,9.345065116882324,0.0,0.0995883271098136,0.4416749477386474,0.0,0.0,3.0,20.0,2.0,0.0,0.0,0.1259845048189163,-4.316199779510498
MBXPWGZGCVBITK-SFBLMZFNSA-N,MBXPWGZGCVBITK,C=C(C)CN=c1scc(C)n1/N=C/c1ccco1,geom_drugs,True,batch5,-4.384387969970703,0.2920990884304046,3.7201530933380127,3.165153980255127,3.1029701232910156,0.8562580943107605,0.8508930802345276,0.6719930768013,0.5555555820465088,0.0,2.1223137378692627,0.0,0.073101595044136,4.440397262573242,0.5755012035369873,0.10739316791296,0.3413698673248291,0.0,0.0,2.0,13.0,3.0,1.0,0.0,0.1273073554039001,-4.384387969970703
MCCVPDUWEAWMEY-UHFFFAOYSA-N,MCCVPDUWEAWMEY,Cc1cccc(C)c1OCCCn1ccnc1,geom_drugs,True,batch5,-5.402782440185547,0.3471634089946747,1.5427709817886353,3.0937752723693848,2.564711809158325,0.8221075534820557,1.0,1.0,0.8823529481887817,0.0,2.182685136795044,0.0,0.0674218162894249,5.247213363647461,0.5112330913543701,0.1922390162944793,1.0,0.0,0.0,8.0,26.0,2.0,1.0,0.0,0.1889131516218185,-5.402782440185547
MCELVCQLZIZHSQ-UHFFFAOYSA-N,MCELVCQLZIZHSQ,CNc1nc2sc3c(c2c(=O)n1C)CC(C)(C)SC3,geom_drugs,True,batch5,-6.229344367980957,0.2729547917842865,1.5680763721466064,1.383108615875244,3.0263733863830566,0.912114679813385,1.0,1.0,0.7894737124443054,0.0,2.1667592525482178,0.0,0.0,2.29308557510376,0.0,0.0,0.5253468155860901,0.0,0.0,6.0,21.0,4.0,0.0,0.0,0.2094124555587768,-6.229344367980957
MCPYZRPYOOYYNC-UHFFFAOYSA-N,MCPYZRPYOOYYNC,CC(C)(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1,geom_drugs,True,batch5,-6.063105583190918,0.2599382698535919,1.4492748975753784,1.6257851123809814,3.036949872970581,0.9675412178039552,1.0,1.0,0.7894737124443054,0.0,2.261760711669922,0.0,0.0,1.2542526721954346,0.6929616332054138,0.0,1.0,0.0,0.0,6.0,25.0,3.0,0.0,0.0,0.1407525837421417,-6.063105583190918
MCTZQXQVQNXLQM-VQHVLOKHSA-N,MCTZQXQVQNXLQM,CSc1nc(/C=C2\C=Nc3ccccc32)c(O)n1C,geom_drugs,True,batch5,-6.968059539794922,0.2946814894676208,2.2134594917297363,3.3833281993865967,2.6994967460632324,0.847770631313324,1.0,0.9670400023460388,0.7368420958518982,1.0,1.7098373174667358,0.0,0.0079242540523409,5.920470714569092,0.0,0.1008178442716598,0.1962678581476211,0.0,0.0,1.0,16.0,3.0,1.0,0.0,0.2212909907102584,-6.968059539794922
MDBGRBWXHQMONN-UHFFFAOYSA-N,MDBGRBWXHQMONN,COc1cc(OC)c(NC2=NCCCCC2)cc1Cl,geom_drugs,True,batch5,-4.555578231811523,0.2964568436145782,4.026460647583008,5.115196228027344,2.640000581741333,0.9212329983711244,1.0,0.8017104268074036,0.5263158082962036,0.0,2.3623921871185303,0.0,0.0583705082535743,4.135748863220215,0.0,0.1453092992305755,0.2911801040172577,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.1306746900081634,-4.555578231811523
MDEZTQXUTDAWSF-UHFFFAOYSA-N,MDEZTQXUTDAWSF,Cc1ccccc1CC(=O)NCC1CCCCC1,geom_drugs,True,batch5,-5.6389689445495605,0.2624837756156921,2.133812665939331,3.33536958694458,2.710031270980835,0.9136057496070862,1.0,1.0,0.6666666865348816,1.0,2.05905818939209,0.0,0.0,2.9906160831451416,0.5683423280715942,0.0,0.8075413107872009,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.1611193716526031,-5.6389689445495605
MDHWZWLXNDRYAO-UHFFFAOYSA-N,MDHWZWLXNDRYAO,O=S(=O)(NCc1ccncc1)c1ccccc1,geom_drugs,True,batch5,-5.793764591217041,0.3562912940979004,0.8150835037231445,2.3566160202026367,3.1223440170288086,0.7686594724655151,1.0,1.0,0.8823529481887817,0.0,2.2861151695251465,0.0,0.0,1.6068111658096311,0.4537353515625,0.0,1.0,0.0,0.0,4.0,20.0,3.0,0.0,0.0,0.2147467732429504,-5.793764591217041
MDNUAWLMWHDNGD-UHFFFAOYSA-N,MDNUAWLMWHDNGD,CCCSc1nc2ccccc2n1CC(=O)O,geom_drugs,True,batch5,-5.324802398681641,0.3475080132484436,2.160979986190796,3.5859432220458984,2.5629594326019287,0.7969032526016235,1.0,0.8714034557342529,0.8235294222831726,1.0,1.509661078453064,0.0,0.0511306785047054,3.9731953144073486,0.0,0.1187463328242302,0.3677537739276886,0.0,0.0,6.0,17.0,4.0,2.0,0.0,0.3375594019889831,-5.324802398681641
MDQMOHNCBLLDIZ-BQYQJAHWSA-N,MDQMOHNCBLLDIZ,COC(=O)c1cc(/C=C/c2ccccc2)[nH]n1,geom_drugs,True,batch5,-5.680008888244629,0.3625626266002655,3.3363568782806396,2.48097825050354,1.0224909782409668,0.7504802942276001,1.0,0.94516521692276,0.6470588445663452,1.0,1.8725855350494385,0.0,0.0036553456448018,6.400763511657715,0.7494363784790039,0.0473427064716815,0.0068323812447488,0.0,0.0,4.0,18.0,1.0,0.0,0.0,0.1185279041528701,-5.680008888244629
MDRUCHPCYICQLZ-UHFFFAOYSA-N,MDRUCHPCYICQLZ,C=C1c2cc(CC)ccc2NC(=O)N1c1ccc(C)cc1,geom_drugs,True,batch5,-7.861208915710449,0.2671621143817901,1.1183006763458252,2.7089085578918457,2.8001439571380615,0.9508530497550964,1.0,1.0,0.8571428656578064,1.0,2.061696767807007,0.0,0.0315331481397151,2.0797228813171387,0.3220600187778473,0.0431548357009887,0.7393066883087158,0.0,0.0,5.0,22.0,3.0,1.0,0.0,0.1647621095180511,-7.861208915710449
MDXFEMWILDOLDW-UHFFFAOYSA-N,MDXFEMWILDOLDW,CC1=NN(C(=O)c2c(Br)cnn2C)C(O)(C(F)(F)F)C1,geom_drugs,True,batch5,-4.681874752044678,0.2901949882507324,2.9309239387512207,4.0456647872924805,2.133769989013672,0.8507527112960815,1.0,0.8475168943405151,0.800000011920929,1.0,1.787757158279419,0.0,0.0016455720178782,5.728385925292969,0.238939106464386,0.0081357816234231,0.5616130232810974,1.0,0.5960854887962341,6.0,14.0,6.0,1.0,0.178666666150093,0.2747488021850586,-4.681874752044678
MEAAKLYNVHSFEM-MDZDMXLPSA-N,MEAAKLYNVHSFEM,CC(C)Cn1c(/C=C/c2ccco2)nc2ccccc21,geom_drugs,True,batch5,-3.985090732574463,0.2606020867824554,3.647548198699951,4.0597825050354,1.3168741464614868,0.9210322499275208,0.9765417575836182,0.7716982960700989,0.550000011920929,1.0,1.6832513809204102,0.0,0.0138191729784011,5.976165771484375,0.107670173048973,0.1898013353347778,0.5547353029251099,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1670293062925338,-3.985090732574463
MEEMXBRDZOHCPY-UHFFFAOYSA-N,MEEMXBRDZOHCPY,O=C(NCc1cccs1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch5,-5.6128740310668945,0.3103533983230591,0.3654646873474121,2.066777467727661,3.123312473297119,0.848344087600708,1.0,1.0,0.8888888955116272,0.0,2.371230363845825,0.0,0.0212444309145212,3.056671142578125,0.0,0.0427076369524002,0.2994541227817535,0.0,0.0,1.0,16.0,3.0,2.0,0.0,0.1638590395450592,-5.6128740310668945
MEFFWHUBVHSLML-UHFFFAOYSA-N,MEFFWHUBVHSLML,Cc1c(N2CCCC2)cc2c(c1NC(=O)c1ccccc1Cl)C(C)(C)CC2(C)C,geom_drugs,True,batch5,-4.338987350463867,0.2442475855350494,4.942413330078125,5.262734413146973,1.183351993560791,1.4089175462722778,0.9766618609428406,0.8333140015602112,0.3793103396892547,0.0,2.2873876094818115,0.0,0.0001822940539568,7.902532577514648,0.0958585664629936,0.0917865857481956,0.3359655141830444,0.0,0.0,7.0,15.0,2.0,1.0,0.0,0.1505260318517685,-4.338987350463867
MENXPFSNCCRVOS-UHFFFAOYSA-N,MENXPFSNCCRVOS,CCCCCc1c(O)c2ccccc2[nH]c1=O,geom_drugs,True,batch5,-5.6195549964904785,0.3201800584793091,1.381281495094299,2.875450372695923,2.9289989471435547,0.80281001329422,1.0,1.0,0.8823529481887817,1.0,1.8004772663116455,0.0,0.0,3.841825008392334,0.4333369433879852,0.0,1.0,1.0,0.6897863149642944,10.0,24.0,3.0,2.0,0.0,0.1015644818544387,-5.6195549964904785
MERYMFYEUXWOLK-UHFFFAOYSA-N,MERYMFYEUXWOLK,Cc1ccc(N2C(=O)CC(c3ccsc3)C3=C2CC(C)(C)CC3=O)cc1,geom_drugs,True,batch5,-4.535841464996338,0.1669692993164062,5.569950103759766,6.181778430938721,1.6466267108917236,1.2088028192520142,0.7076653242111206,0.6201061010360718,0.3076923191547394,1.0,1.8573402166366575,0.0,0.0,3.5754969120025635,0.8027293682098389,0.0,1.0,1.0,0.9814838171005248,3.0,11.0,0.0,1.0,0.0,0.1729456782341003,-4.535841464996338
MESNWMVXRQRRDK-UHFFFAOYSA-N,MESNWMVXRQRRDK,CCOC(=O)c1c[nH]c2ccc3ccccc3c2c1=O,geom_drugs,True,batch5,-6.2148027420043945,0.2986048460006714,3.0426828861236572,2.317793846130371,1.7273732423782349,0.8513835072517395,1.0,0.8195165395736694,0.6499999761581421,1.0,1.6660406589508057,0.0,0.0211049877107143,2.581254720687866,0.0,0.0464496053755283,0.7290585041046143,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.1606979817152023,-6.2148027420043945
MEZGZSXSOTUDQG-AWEZNQCLSA-N,MEZGZSXSOTUDQG,C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCC1,geom_drugs,True,batch5,-4.196079730987549,0.2750624418258667,3.709940910339355,4.323904991149902,1.361836075782776,0.9921147227287292,1.0,0.8454599976539612,0.6000000238418579,0.0,2.304428815841675,0.0,0.0411082170903682,3.771768093109131,0.4212546348571777,0.0446090921759605,0.7640606760978699,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1272816807031631,-4.196079730987549
MEZZCSHVIGVWFI-UHFFFAOYSA-N,MEZZCSHVIGVWFI,COc1ccc(C(=O)c2ccccc2O)c(O)c1,geom_drugs,True,batch5,-6.7497663497924805,0.355264276266098,0.8186313509941101,2.2612931728363037,3.158351421356201,0.7699497938156128,1.0,1.0,0.8888888955116272,0.0,2.2799952030181885,0.0,0.0,1.2180944681167605,0.7333327531814575,0.0,1.0,1.0,0.2663545310497284,3.0,20.0,3.0,2.0,0.0844999998807907,0.3312050402164459,-6.7497663497924805
MFBJDZHOGWNGIV-UHFFFAOYSA-N,MFBJDZHOGWNGIV,Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2c(C)c1Cl,geom_drugs,True,batch5,-4.625898838043213,0.2568557262420654,4.143307209014893,5.3769731521606445,2.4408648014068604,1.0617347955703735,1.0,1.0,0.4545454680919647,0.0,2.4632396697998047,0.0,0.0113423550501465,5.319250583648682,0.0,0.0697206780314445,0.1239819973707199,0.0,0.0,5.0,24.0,1.0,1.0,0.0,0.1530445963144302,-4.625898838043213
MFWXTLPJAFKOSC-UHFFFAOYSA-N,MFWXTLPJAFKOSC,O=C(O)c1ccc(NC(=O)c2cccs2)cc1,geom_drugs,True,batch5,-5.006374835968018,0.3816054761409759,1.9641562700271609,1.82319176197052,2.7811028957366943,0.7372329831123352,1.0,0.9410965442657472,0.8235294222831726,0.0,2.3949759006500244,0.0,0.0,2.446303606033325,0.0,0.0,0.3844088315963745,0.0,0.0,2.0,16.0,2.0,1.0,0.0533333346247673,0.1532224416732788,-5.006374835968018
MGBORZAPXBYLOA-UHFFFAOYSA-N,MGBORZAPXBYLOA,O=C(Nc1cccnc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.610319137573242,0.2759215831756592,3.0515215396881104,3.678924083709717,1.863526940345764,0.8779641389846802,1.0,1.0,0.6842105388641357,1.0,2.079404592514038,0.0,0.0,4.212822437286377,0.3052848875522613,0.0,0.8280428647994995,0.0,0.0,10.0,26.0,2.0,1.0,0.0,0.1648356914520263,-6.610319137573242
MGICFDHZUDIPGA-UHFFFAOYSA-N,MGICFDHZUDIPGA,S=C(NCCc1ccccc1)N1CCCCC1,geom_drugs,True,batch5,-6.303896903991699,0.2889196574687958,1.5020647048950195,2.946653127670288,2.8485982418060303,0.871397852897644,1.0,1.0,0.7647058963775635,0.0,2.195080041885376,0.0,0.0,4.062069416046143,0.0,0.0,0.7883921265602112,0.0,0.0,9.0,21.0,2.0,2.0,0.0,0.3191382884979248,-6.303896903991699
MGJSSMIIYLETCX-UHFFFAOYSA-N,MGJSSMIIYLETCX,Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CC1,geom_drugs,True,batch5,-6.563328266143799,0.3217410743236542,1.0659202337265017,1.134635090827942,2.785541534423828,0.8006594777107239,1.0,1.0,0.8888888955116272,1.0,1.814424991607666,0.0,0.0,1.918467402458191,0.2814372777938843,0.0,0.6822094917297363,0.0,0.0,3.0,20.0,4.0,2.0,0.0326666682958602,0.2729708552360534,-6.563328266143799
MGNFPRKOGRPBPM-AWNIVKPZSA-N,MGNFPRKOGRPBPM,O=C(N/N=C/c1ccc2c(c1)OCO2)C1CC1,geom_drugs,True,batch5,-5.640687942504883,0.3530504405498504,2.5582275390625,3.491971254348755,2.8762078285217285,0.735139787197113,0.9190678596496582,0.7457547783851624,0.6470588445663452,1.0,1.9573748111724856,0.0,0.0,6.897567272186279,0.1147929280996322,0.0,0.4455890655517578,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.2066250294446945,-5.640687942504883
MGUJPNBADSXKKA-UHFFFAOYSA-N,MGUJPNBADSXKKA,Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1,geom_drugs,True,batch5,-5.475496768951416,0.2795871496200561,4.058574199676514,4.552690029144287,1.9079195261001587,0.8932473063468933,1.0,0.8973469734191895,0.5789473652839661,0.0,2.214134693145752,0.0,0.0,4.575033187866211,0.3748130798339844,0.0,0.8011112213134766,0.0,0.0,9.0,18.0,1.0,1.0,0.0,0.1582821160554886,-5.475496768951416
MGUQDEVACYUXKA-UHFFFAOYSA-N,MGUQDEVACYUXKA,N=C1SCC(=O)N1c1nc(-c2ccccc2)cs1,geom_drugs,True,batch5,-5.897902488708496,0.3310064077377319,2.7304587364196777,2.550823450088501,3.1748738288879395,0.7888458967208862,0.9618584513664246,0.520400881767273,0.6666666865348816,0.0,2.203004837036133,0.0,0.0,3.260481595993042,0.0,0.0,0.2987206876277923,1.0,0.3512872457504272,3.0,9.0,4.0,0.0,0.0,0.1946763694286346,-5.897902488708496
MGWLJDLNYXBQMR-UHFFFAOYSA-N,MGWLJDLNYXBQMR,O=c1[nH]ncc(NCc2ccc(Cl)cc2)c1Cl,geom_drugs,True,batch5,-5.0881500244140625,0.354034811258316,2.1736786365509033,1.4246832132339478,2.369199514389038,0.7714982032775879,1.0,0.7814270853996277,0.7647058963775635,0.0,2.293009996414185,0.0,0.0,3.0009474754333496,0.0,0.0,0.7525227665901184,1.0,0.4162860512733459,7.0,13.0,4.0,1.0,0.0,0.1479270607233047,-5.0881500244140625
MGYMTDOZDFABKE-UHFFFAOYSA-N,MGYMTDOZDFABKE,N#CC(C#N)=C(Nc1ccccc1)c1ccccc1,geom_drugs,True,batch5,-4.9543046951293945,0.3067687153816223,4.026904582977295,4.20996618270874,1.0259703397750854,0.8302222490310669,0.9807174205780028,0.8932783007621765,0.5789473652839661,0.0,2.1468570232391357,0.0,0.0,4.831841468811035,0.2168941646814346,0.0,0.4793494343757629,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1710377335548401,-4.9543046951293945
MHEDFWZPQUPICY-UHFFFAOYSA-N,MHEDFWZPQUPICY,Cc1ccc(N2C(=O)NC(C(F)(F)F)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1,geom_drugs,True,batch5,-3.223858118057251,0.1964387893676757,5.929839611053467,6.237930774688721,1.254120707511902,1.19240140914917,0.7853756546974182,0.7238799929618835,0.2758620679378509,0.0,2.181957721710205,0.0,2.8498769097495824e-05,8.112828254699707,0.0786115750670433,0.023788983002305,0.3595024645328522,0.0,0.0,2.0,15.0,1.0,0.0,0.0,0.1226504743099212,-3.223858118057251
MHFQLYDPJNIEEX-UHFFFAOYSA-N,MHFQLYDPJNIEEX,CC1SCC(NC(=O)c2cccc(Cl)c2)CS1,geom_drugs,True,batch5,-5.657413959503174,0.281851589679718,4.120337009429932,5.238884449005127,2.8941240310668945,0.8625662922859192,0.9945279955863952,0.676061749458313,0.5882353186607361,1.0,1.9524903297424316,0.0,0.0,5.731989860534668,0.1367380172014236,0.0,0.7094171047210693,0.0,0.0,1.0,14.0,2.0,0.0,0.0,0.128230795264244,-5.657413959503174
MHICPJVHCSHMAF-UHFFFAOYSA-N,MHICPJVHCSHMAF,Cc1ccc(NC(=O)Nc2ccon2)cc1Cl,geom_drugs,True,batch5,-5.788199424743652,0.3687098920345306,2.8363516330718994,4.170661926269531,2.1287941932678223,0.7474408745765686,1.0,0.8333140015602112,0.7058823704719543,1.0,1.9904940128326416,0.0,0.0118541736155748,4.7469162940979,0.2065377682447433,0.0431233458220958,0.6152879595756531,0.0,0.0,4.0,15.0,3.0,0.0,0.0715999975800514,0.1469067484140396,-5.788199424743652
MHJVKLRYZXMWPH-UHFFFAOYSA-N,MHJVKLRYZXMWPH,CCc1sc(C(=O)Nc2ncccc2C)cc1C,geom_drugs,True,batch5,-5.681523323059082,0.2948153018951416,1.065499186515808,1.3069489002227783,3.0280401706695557,0.8594408631324768,1.0,1.0,0.8333333134651184,0.0,2.438164234161377,0.0,0.0,1.60736083984375,0.4965957105159759,0.0,0.6978979706764221,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.1539477258920669,-5.681523323059082
MHNSOBBJZCWUGS-UHFFFAOYSA-O,MHNSOBBJZCWUGS,C[NH+]1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2,geom_drugs,True,batch5,-4.976096153259277,0.2739378809928894,3.5294110774993896,4.150991439819336,1.5606096982955933,1.1464946269989014,1.0,1.0,0.5600000023841858,0.0,2.3539276123046875,0.0,0.0526125058531761,1.337811827659607,0.7808656692504883,0.1251971870660781,1.0,0.0,0.0,8.0,28.0,2.0,2.0,0.0,0.1225069612264633,-4.976096153259277
MHQAVJOQCUUMFZ-UHFFFAOYSA-N,MHQAVJOQCUUMFZ,Cc1ccc(C)c(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,geom_drugs,True,batch5,-4.4201979637146,0.2670983076095581,4.679179668426514,4.789717197418213,1.1130908727645874,0.8898924589157104,0.984786093235016,0.8973469734191895,0.4545454680919647,1.0,1.9906631708145144,0.0,0.0,7.599543571472168,0.0601848661899566,0.0,0.3510989248752594,0.0,0.0,4.0,18.0,1.0,3.0,0.0,0.2054563611745834,-4.4201979637146
MHRLAAFXGUQIOM-UHFFFAOYSA-N,MHRLAAFXGUQIOM,Cn1cccc1C(=O)C(=O)Nc1ccc(F)c(F)c1,geom_drugs,True,batch5,-6.128360748291016,0.3438535034656524,1.8708912134170532,3.4566190242767334,2.4344286918640137,0.7845161557197571,1.0,0.94516521692276,0.7368420958518982,0.0,2.4891176223754883,0.0,0.0,3.0777463912963867,0.5531297326087952,0.0,0.892632782459259,0.0,0.0,3.0,18.0,4.0,2.0,0.0,0.2316668331623077,-6.128360748291016
MHTFXBSJIFVYSG-UHFFFAOYSA-N,MHTFXBSJIFVYSG,COc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch5,-5.66178035736084,0.2401009947061538,4.059365272521973,3.158038854598999,1.3567330837249756,1.1844587326049805,1.0,1.0,0.5,1.0,1.7961792945861816,0.0,0.0,2.9356439113616943,0.6067917346954346,0.0,0.3900691270828247,1.0,0.3090507686138153,11.0,21.0,3.0,4.0,0.0,0.2487164288759231,-5.66178035736084
MHWXCDHHISXDKG-UHFFFAOYSA-N,MHWXCDHHISXDKG,O=c1cc(CN2CCOCC2)c2c(ccc3ccccc32)o1,geom_drugs,True,batch5,-3.5331075191497803,0.2343451976776123,4.624958038330078,5.440176963806152,2.0414071083068848,0.959283173084259,0.8712965250015259,0.7279486656188965,0.3636363744735718,0.0,2.567739486694336,0.0,0.0114772021770477,5.52339506149292,0.0564439818263053,0.0885043069720268,0.6271470785140991,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.1876234859228134,-3.5331075191497803
MHYNSJVWRVYYJJ-UHFFFAOYSA-N,MHYNSJVWRVYYJJ,O=C(Nc1cc2c3c(c1)C1CCCC1CN3CC1CCCC21)c1ccccc1,geom_drugs,True,batch5,-5.401517391204834,0.2500915229320526,3.8392391204833984,4.474823951721191,1.6573296785354614,1.2771326303482056,1.0,0.9929835200309752,0.4642857015132904,0.0,2.364212989807129,0.0,0.0001866837410489,8.054162979125977,0.1040455251932144,0.1350348889827728,0.0578298904001712,0.0,0.0,1.0,17.0,2.0,1.0,0.0,0.1797890067100525,-5.401517391204834
MHZJVESQDAZXNX-UHFFFAOYSA-N,MHZJVESQDAZXNX,S=C(NCc1ccc(Cl)cc1)Nc1ccccc1Cl,geom_drugs,True,batch5,-5.601047515869141,0.271923154592514,1.857149124145508,3.3115828037261963,2.688946008682251,0.915412187576294,1.0,0.9808375239372252,0.7368420958518982,0.0,2.474215507507324,0.0,0.0,3.397495985031128,0.0,0.0,0.5568320155143738,0.0,0.0,2.0,17.0,2.0,1.0,0.0,0.1476577222347259,-5.601047515869141
MIHLWVRNJLCNCT-UHFFFAOYSA-N,MIHLWVRNJLCNCT,O=C(CN1CCCc2ccccc21)NCc1ccccc1Cl,geom_drugs,True,batch5,-6.036526203155518,0.253387838602066,2.25970721244812,2.207982301712036,2.706422805786133,1.0283870697021484,1.0,1.0,0.6818181872367859,0.0,2.183418035507202,0.0,0.0,2.2140772342681885,0.3546025156974792,0.0,1.0,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.2292375564575195,-6.036526203155518
MIIVAHSAWXDECR-UHFFFAOYSA-N,MIIVAHSAWXDECR,O=C(Nc1ccc2c(c1)OCO2)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch5,-5.402811527252197,0.2874500155448913,4.491525173187256,4.263423442840576,0.2641493082046509,0.8432401418685913,0.9749765992164612,0.7198113203048706,0.52173912525177,1.0,1.9125405550003052,0.0,0.0,4.751939296722412,0.4488520622253418,0.0,0.6347085237503052,0.0,0.0,3.0,13.0,4.0,3.0,0.0,0.1234962418675422,-5.402811527252197
MIJZDGIXNWSXRQ-UHFFFAOYSA-N,MIJZDGIXNWSXRQ,CCn1c(C)csc1=NC(=O)c1ccccc1O,geom_drugs,True,batch5,-5.830784797668457,0.3110666275024414,0.7923785448074341,2.4337379932403564,2.8727874755859375,0.8310537338256836,1.0,0.9929835200309752,0.8888888955116272,0.0,2.2580740451812744,0.0,0.0,2.1931185722351074,0.9772144556045532,0.0,1.0,0.0,0.0,3.0,18.0,4.0,2.0,0.0,0.198337584733963,-5.830784797668457
MIKNQTKUGWCJQH-UHFFFAOYSA-N,MIKNQTKUGWCJQH,Clc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1Cl,geom_drugs,True,batch5,-5.890325546264648,0.2816146314144134,0.7149339914321899,1.165527582168579,3.1475837230682373,1.0162006616592407,1.0,1.0,0.7727272510528564,1.0,2.010162591934204,0.0,0.0830136090517044,1.6497259140014648,0.4553984999656677,0.1513873785734176,1.0,0.0,0.0,8.0,26.0,2.0,2.0,0.0,0.0883983969688415,-5.890325546264648
MIMCMLGFISWKHM-UHFFFAOYSA-N,MIMCMLGFISWKHM,CCn1nccc1C(=O)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch5,-5.316486358642578,0.3115351498126983,1.9384526014328003,1.3715951442718506,2.4788758754730225,0.8303082585334778,1.0,0.9711086750030518,0.7777777910232544,0.0,2.196636199951172,0.0,0.0,1.9979469776153564,0.1616790741682052,0.0,0.7704753279685974,0.0,0.0,4.0,19.0,4.0,1.0,0.0,0.1982187926769256,-5.316486358642578
MIQWXOOCLUJALO-UHFFFAOYSA-N,MIQWXOOCLUJALO,CCn1nccc1C(=O)Nc1ccc(Cl)cn1,geom_drugs,True,batch5,-5.101670265197754,0.3627461194992065,0.9997389912605286,2.3410398960113525,3.0986831188201904,0.7606021761894226,1.0,0.9808375239372252,0.9411764740943908,0.0,2.29742431640625,0.0,0.0,2.9320240020751953,0.0,0.0,0.7202271819114685,0.0,0.0,4.0,16.0,5.0,1.0,0.0,0.1660350114107132,-5.101670265197754
MIRUSLOUZRIWNE-UHFFFAOYSA-N,MIRUSLOUZRIWNE,CCOc1cc(C(F)(F)F)cnc1/C(N)=N/O,geom_drugs,True,batch5,-6.1097331047058105,0.3533468544483185,3.1321732997894287,2.3135173320770264,1.8433328866958616,0.7105376124382019,0.7638742923736572,0.6464699506759644,0.6470588445663452,1.0,1.6373186111450195,0.0,0.0442996546626091,2.187714099884033,0.6903935074806213,0.0572345443069934,0.8769024014472961,0.0,0.0,1.0,11.0,2.0,3.0,0.1381999999284744,0.1881590634584427,-6.1097331047058105
MITBQBBTYPDEMW-UHFFFAOYSA-N,MITBQBBTYPDEMW,CSc1ccc(CNc2ccc(Cl)cc2)cc1,geom_drugs,True,batch5,-5.761758804321289,0.3050648272037506,2.1136670112609863,3.530690908432007,2.2380435466766357,0.8409175872802734,1.0,0.9970521926879884,0.7058823704719543,0.0,2.1050634384155273,0.0,0.0,3.6334750652313232,0.5849609971046448,0.0,1.0,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.1261535435914993,-5.761758804321289
MJGKITIFCHNMOT-UHFFFAOYSA-N,MJGKITIFCHNMOT,CCc1nc(N)c(C#N)c(-c2cccn2C)c1C,geom_drugs,True,batch5,-3.4954638481140137,0.1665778458118438,5.689425945281982,5.913943290710449,0.7077733874320984,0.8360430002212524,0.4343730509281158,0.3728773891925812,0.2777777910232544,0.0,2.3408939838409424,0.0,0.0,9.847938537597656,0.0,0.0,0.0798127800226211,0.0,0.0,4.0,7.0,1.0,1.0,0.0317916683852672,0.2047009319067001,-3.4954638481140137
MJIVWXVAWRDXLG-UHFFFAOYSA-N,MJIVWXVAWRDXLG,Cc1ccc(NC(=O)Cc2ncon2)cc1Cl,geom_drugs,True,batch5,-5.399056434631348,0.3554773926734924,2.9285078048706055,4.038389205932617,2.6692402362823486,0.749992847442627,0.9766618609428406,0.8333140015602112,0.6470588445663452,1.0,1.992977738380432,0.0,0.0,5.099538326263428,0.0,0.0,0.520073652267456,0.0,0.0,4.0,15.0,2.0,0.0,0.0534666664898395,0.1656165570020675,-5.399056434631348
MJMBCHAYJMARPU-UHFFFAOYSA-N,MJMBCHAYJMARPU,O=C(Nc1cc(Cl)ccc1N1CCCCC1)c1cccs1,geom_drugs,True,batch5,-4.359506130218506,0.2257408499717712,4.203619956970215,5.164249420166016,2.047429084777832,0.9926595091819764,0.8769566416740417,0.6460495591163635,0.4761904776096344,0.0,2.266563415527344,0.0,0.0,3.936352491378784,0.0,0.0,0.2108657509088516,0.0,0.0,1.0,12.0,2.0,0.0,0.0,0.1404497921466827,-4.359506130218506
MJTRNEDIPHXJGO-UHFFFAOYSA-O,MJTRNEDIPHXJGO,COc1ccccc1NC(=O)C[n+]1ccccc1C,geom_drugs,True,batch5,-6.024005889892578,0.2777871489524841,2.400353193283081,3.682882070541382,2.5170109272003174,0.8738351464271545,1.0,1.0,0.7894737124443054,1.0,2.0547726154327393,0.0,0.0,3.4242875576019287,0.0,0.0,0.772142767906189,0.0,0.0,9.0,21.0,4.0,2.0,0.0,0.1541973501443863,-6.024005889892578
MKDXFVQSWSAIDD-CAPFRKAQSA-N,MKDXFVQSWSAIDD,CC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1,geom_drugs,True,batch5,-5.8073248863220215,0.247459203004837,4.598608493804932,5.572904109954834,1.7673470973968506,0.9786666631698608,0.9110243320465088,0.7976417541503906,0.4285714328289032,2.0,1.7804421186447144,0.0,0.0698647201061248,4.791512489318848,0.2534752786159515,0.1316028833389282,0.4919271767139435,1.0,0.8462711572647095,5.0,16.0,1.0,1.0,0.0,0.1126964688301086,-5.8073248863220215
MKIPJMXZSCYPBN-UHFFFAOYSA-N,MKIPJMXZSCYPBN,Cc1ccccc1N1C(S)=C(C#N)C(=O)NC12CCCCC2,geom_drugs,True,batch5,-3.849597692489624,0.1119738668203353,5.72367525100708,5.799811363220215,0.8693077564239502,1.026867389678955,0.4739469587802887,0.2950469851493835,0.3181818127632141,1.0,2.053965330123902,0.0,0.0,4.266983509063721,0.0,0.0,0.3368206024169922,0.0,0.0,3.0,4.0,3.0,2.0,0.0,0.2807648479938507,-3.849597692489624
MKJVNYGNJOTCEG-UHFFFAOYSA-N,MKJVNYGNJOTCEG,Cc1ccc(C)c(NCC(O)c2ccccc2)c1,geom_drugs,True,batch5,-5.999329090118408,0.2794063687324524,1.6239066123962402,3.133772611618042,2.5966904163360596,0.8703656196594238,1.0,1.0,0.8333333134651184,1.0,1.8070253133773804,0.0,0.0,5.369504928588867,0.0,0.0,0.7658394575119019,0.0,0.0,4.0,25.0,2.0,1.0,0.0,0.1466090679168701,-5.999329090118408
MKNSEEOXNGWJDZ-UHFFFAOYSA-N,MKNSEEOXNGWJDZ,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)cc1,geom_drugs,True,batch5,-5.331875324249268,0.207254558801651,5.4598307609558105,6.0193963050842285,1.5041346549987793,1.0933619737625122,0.9054374098777772,0.8235852122306824,0.375,2.0,1.6407009363174438,0.0,0.0,4.664747714996338,0.4729427099227905,0.0,0.9884026646614076,0.0,0.0,3.0,17.0,1.0,2.0,0.0,0.3212721049785614,-5.331875324249268
MKVOKHKZHDTJRB-UHFFFAOYSA-O,MKVOKHKZHDTJRB,Cc1cccc(C(=O)NCC[NH+]2CCCC2)c1,geom_drugs,True,batch5,-5.791069030761719,0.3715525865554809,0.5379545092582703,2.118216037750244,3.1584596633911133,0.8435555696487427,1.0,1.0,0.8235294222831726,0.0,2.291023969650269,0.0,0.1511769592761993,3.301236867904663,0.5478865504264832,0.1515648066997528,1.0,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1629477888345718,-5.791069030761719
MKWFEYASOAXCTM-UHFFFAOYSA-N,MKWFEYASOAXCTM,O=C(Nc1ccccc1N1CCCC1)c1cccnc1,geom_drugs,True,batch5,-4.514048099517822,0.2218342870473861,4.347354412078857,4.196457862854004,0.8906263709068298,0.8986666798591614,0.7771313190460205,0.5722878575325012,0.449999988079071,0.0,2.209802627563477,0.0,0.0,4.222879409790039,0.2679997384548187,0.0,0.6155408620834351,0.0,0.0,4.0,11.0,3.0,2.0,0.0,0.1290316432714462,-4.514048099517822
MKZPTEPCYPWBMI-UHFFFAOYSA-N,MKZPTEPCYPWBMI,O=C(Nc1cccc(Cl)c1)c1cc(F)cc2c1OCOC2,geom_drugs,True,batch5,-5.179286003112793,0.2369368970394134,4.503270149230957,4.6898322105407715,0.7301538586616516,0.8819498419761658,0.85101318359375,0.7076653242111206,0.4761904776096344,1.0,2.0578112602233887,0.0,0.0,4.470447063446045,0.3693350255489349,0.0,0.7193102836608887,0.0,0.0,2.0,12.0,2.0,2.0,0.0,0.1971331983804702,-5.179286003112793
MLPQLHCHYXHNGF-UHFFFAOYSA-N,MLPQLHCHYXHNGF,CC(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1,geom_drugs,True,batch5,-6.005837917327881,0.2742701470851898,1.331210017204285,1.1589984893798828,2.6589527130126953,0.9080716967582704,1.0,1.0,0.8333333134651184,0.0,2.2585387229919434,0.0,0.0,2.570258140563965,0.0,0.0,0.8810787796974182,0.0,0.0,8.0,24.0,3.0,0.0,0.0,0.1565850228071212,-6.005837917327881
MLPXDRONNNYCQN-UHFFFAOYSA-N,MLPXDRONNNYCQN,CCC1C(=O)CC(c2ccccc2)NC1c1ccccc1,geom_drugs,True,batch5,-5.816250801086426,0.2548019587993622,3.73237419128418,4.769877910614014,1.8286654949188232,0.9932329654693604,1.0,1.0,0.6190476417541504,1.0,1.7707395553588867,0.0,0.01858901232481,5.417931079864502,0.0280622709542512,0.1271697282791137,0.21986985206604,0.0,0.0,8.0,25.0,1.0,1.0,0.0,0.144829511642456,-5.816250801086426
MMHJMTTUERLOFI-FRKPEAEDSA-N,MMHJMTTUERLOFI,C=C(C)CNC(=S)N/N=C/c1c(F)cccc1F,geom_drugs,True,batch5,-5.911647796630859,0.3027703166007995,2.432753562927246,3.8424148559570312,2.2030558586120605,0.8283584117889404,1.0,0.795209527015686,0.7222222089767456,1.0,2.0972328186035156,0.0,0.0,5.107174873352051,0.0660298466682434,0.0,0.5780303478240967,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.3085936903953552,-5.911647796630859
MMKIBXLZUXTSKE-RIYZIHGNSA-N,MMKIBXLZUXTSKE,Cc1ccc(/C=N/NC(=O)c2ccccn2)s1,geom_drugs,True,batch5,-5.1436238288879395,0.3395420908927917,2.795520782470703,2.137495994567871,2.8622117042541504,0.765964150428772,0.9643957614898682,0.6719930768013,0.6470588445663452,1.0,2.0734431743621826,0.0,0.0,3.321624279022217,0.6964104175567627,0.0,0.657690703868866,0.0,0.0,2.0,12.0,3.0,0.0,0.0,0.2274529337882995,-5.1436238288879395
MMNLRJOCXWKDOZ-UHFFFAOYSA-N,MMNLRJOCXWKDOZ,CCc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1,geom_drugs,True,batch5,-6.56641149520874,0.2126180380582809,4.376380443572998,5.080903053283691,1.8201701641082764,1.060530424118042,0.9232904314994812,0.9232904314994812,0.409090906381607,2.0,1.8360666036605835,0.0,0.0,6.683550834655762,0.0,0.0,0.5220680832862854,0.0,0.0,5.0,18.0,0.0,2.0,0.0,0.1487442404031753,-6.56641149520874
MMOYVCMCCUXSSQ-UHFFFAOYSA-N,MMOYVCMCCUXSSQ,O=C1N=c2ccc(Br)cc2=C1c1sc(=O)[nH]c1O,geom_drugs,True,batch5,-4.568878173828125,0.3829326033592224,1.4584685564041138,1.3069545030593872,2.470123291015625,0.7491326332092285,1.0,0.8373226523399353,0.9444444179534912,0.0,2.2665114402770996,0.0,0.0242778174579143,4.053635597229004,0.0,0.0582581348717212,0.396925538778305,0.0,0.0,1.0,12.0,5.0,2.0,0.3753333389759063,0.5219998359680176,-4.568878173828125
MMVRFYXAPFEVTA-UHFFFAOYSA-N,MMVRFYXAPFEVTA,Cc1nn(C)cc1C1Nc2ccccc2C(=O)N1O,geom_drugs,True,batch5,-5.466718673706055,0.284655213356018,4.016852378845215,4.501793384552002,1.5009629726409912,0.8209892511367798,0.9083669185638428,0.7238799929618835,0.5263158082962036,1.0,1.7946728467941284,0.0,0.0,6.539074420928955,0.1203937754034996,0.0,0.7947066426277161,0.0,0.0,6.0,15.0,3.0,1.0,0.0865833312273025,0.1742872893810272,-5.466718673706055
MMYZCUJNSIQILW-UHFFFAOYSA-N,MMYZCUJNSIQILW,Clc1nc(CN2CCCCC2)nc2sc3c(c12)CCCC3,geom_drugs,True,batch5,-4.238559246063232,0.2850998044013977,4.103133201599121,5.229763984680176,2.5534050464630127,1.0137921571731567,1.0,0.8276538848876953,0.4761904776096344,0.0,2.3935253620147705,0.0,0.068106360733509,2.821892738342285,0.0,0.1411691755056381,0.8791587352752686,0.0,0.0,9.0,19.0,3.0,1.0,0.0,0.1465568542480468,-4.238559246063232
MNHGSIUSDLWUBY-NTEUORMPSA-N,MNHGSIUSDLWUBY,S=C(N/N=C/c1ccc(Cl)cc1)N1CCOCC1,geom_drugs,True,batch5,-5.7467803955078125,0.2910450398921966,1.2194708585739136,1.1876521110534668,2.543137788772583,0.866953432559967,1.0,1.0,0.8333333134651184,0.0,2.1682486534118652,0.0,0.0,1.864101767539978,0.5580328106880188,0.0,0.4757917821407318,0.0,0.0,7.0,21.0,4.0,1.0,0.0,0.1624158918857574,-5.7467803955078125
MNJNPLVXBISNSX-UHFFFAOYSA-O,MNJNPLVXBISNSX,C[NH+]1C2CCC1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2,geom_drugs,True,batch5,-5.669358253479004,0.2771405577659607,1.5681496858596802,2.930692195892334,2.678624153137207,0.9689175486564636,1.0,1.0,0.75,0.0,2.337554693222046,0.0,0.0387192070484161,1.4812135696411133,0.5500154495239258,0.0810359194874763,1.0,0.0,0.0,12.0,27.0,3.0,1.0,0.0,0.1548667997121811,-5.669358253479004
MNQFLDCSDLEGDD-UHFFFAOYSA-N,MNQFLDCSDLEGDD,Cc1noc(C(=O)NCc2cccnc2)c1Cl,geom_drugs,True,batch5,-5.254707336425781,0.3701757192611694,0.931946098804474,2.447306871414185,3.178599119186402,0.7513978481292725,1.0,0.9289505481719972,0.8823529481887817,0.0,2.328486919403076,0.0,0.0,1.6956242322921753,0.3625913560390472,0.0,0.6151254177093506,0.0,0.0,1.0,15.0,4.0,2.0,0.1069333329796791,0.1204437389969825,-5.254707336425781
MNSBXORGJMKKNZ-UHFFFAOYSA-N,MNSBXORGJMKKNZ,Cc1cc(C)nc(NC(=O)Cc2cccs2)n1,geom_drugs,True,batch5,-5.019741058349609,0.3424886465072632,1.0883527994155884,1.575985550880432,3.1094136238098145,0.7862939238548279,1.0,0.86733478307724,0.8823529481887817,0.0,2.2427854537963867,0.0,0.0,2.8040478229522705,0.0,0.0,0.6908126473426819,0.0,0.0,2.0,15.0,4.0,0.0,0.0,0.1592838168144226,-5.019741058349609
MNVHZSHGVXBAJN-UHFFFAOYSA-N,MNVHZSHGVXBAJN,COc1ccccc1NC(=O)Cc1c(F)cccc1Cl,geom_drugs,True,batch5,-5.896661281585693,0.2801550328731537,2.5412275791168213,3.718850135803222,2.7769997119903564,0.8917849659919739,1.0,1.0,0.699999988079071,0.0,2.1992881298065186,0.0,0.0,3.831348419189453,0.0,0.0,0.8425120711326599,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.3080699741840362,-5.896661281585693
MNXYJBFGWHOQHI-UHFFFAOYSA-N,MNXYJBFGWHOQHI,CC(C)NC(=S)NC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-5.2781662940979,0.3047441840171814,0.6777594089508057,2.39083480834961,2.889440536499023,0.8414623737335205,1.0,0.9168045520782472,0.8823529481887817,0.0,2.30031418800354,0.0,0.0,2.740600824356079,0.8462568521499634,0.0,0.6929730772972107,0.0,0.0,3.0,14.0,3.0,1.0,0.0,0.1657499521970749,-5.2781662940979
MNXZQFMWFYKCDE-UHFFFAOYSA-N,MNXZQFMWFYKCDE,CCCc1nc(N)nc2c1C(=O)CC(C)(C)C2,geom_drugs,True,batch5,-6.411670684814453,0.3083651661872864,1.6879754066467283,3.0978074073791504,2.694227933883667,0.819784939289093,1.0,1.0,0.8823529481887817,1.0,2.067692279815674,0.0,0.0,4.347504615783691,0.3282429277896881,0.0,0.8303889036178589,0.0,0.0,9.0,23.0,4.0,1.0,0.1478333324193954,0.1394338905811309,-6.411670684814453
MNYRTJJMZYULRL-UHFFFAOYSA-N,MNYRTJJMZYULRL,CC1(C)CC(=O)C=C(NC2CCCCCCC2)C1,geom_drugs,True,batch5,-7.006439208984375,0.2419294714927673,3.1489551067352295,4.185359001159668,2.625849962234497,0.9561863541603088,1.0,1.0,0.6111111044883728,2.0,1.741212010383606,0.0,0.0,6.7772040367126465,0.0,0.0,1.0,0.0,0.0,7.0,26.0,1.0,1.0,0.0,0.1443976312875747,-7.006439208984375
MOAUMCJMIVVOFS-UHFFFAOYSA-N,MOAUMCJMIVVOFS,O=C(Cc1ccc(F)cc1)NCCc1ccc(F)cc1,geom_drugs,True,batch5,-5.279956340789795,0.2803460955619812,2.2892115116119385,3.4945602416992188,2.1018829345703125,0.8912975192070007,1.0,1.0,0.75,0.0,2.281625747680664,0.0,0.0,3.0610122680664062,0.0,0.0,0.7321022748947144,0.0,0.0,1.0,22.0,2.0,0.0,0.0,0.1435984969139099,-5.279956340789795
MOCAAPLLSDZJPF-UHFFFAOYSA-N,MOCAAPLLSDZJPF,CCN(C(=S)NC(=O)C1CCCC1)C1CCCCC1,geom_drugs,True,batch5,-5.976395606994629,0.2450998574495315,3.3569254875183105,4.076925754547119,2.2350375652313232,1.0063369274139404,1.0,1.0,0.6315789222717285,1.0,1.9047739505767824,0.0,0.0,5.612512588500977,0.2686491906642914,0.0,0.2091517746448516,0.0,0.0,10.0,25.0,2.0,2.0,0.0,0.2865037024021148,-5.976395606994629
MOFCVMRLHZQRPA-UHFFFAOYSA-N,MOFCVMRLHZQRPA,S=C(NCc1ccco1)Nc1ccc(Br)cn1,geom_drugs,True,batch5,-5.2635931968688965,0.3338852524757385,2.3920199871063232,3.8475377559661865,2.648644208908081,0.7977347373962402,1.0,0.6460495591163635,0.7058823704719543,0.0,2.360250949859619,0.0,0.0,3.3074088096618652,0.0,0.0,0.6736109256744385,0.0,0.0,5.0,12.0,4.0,2.0,0.0,0.1898368000984192,-5.2635931968688965
MOHSSWOHQDRJJW-UHFFFAOYSA-N,MOHSSWOHQDRJJW,CCC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,geom_drugs,True,batch5,-4.597026824951172,0.2609612941741943,4.38573694229126,4.5924906730651855,1.284461498260498,0.977548360824585,1.0,0.8754721879959106,0.5,0.0,2.2833733558654785,0.0,0.0056456290185451,6.893420696258545,0.5057584047317505,0.1709243506193161,0.481932669878006,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1081153452396392,-4.597026824951172
MOIWSUQWIOVGRH-UHFFFAOYSA-O,MOIWSUQWIOVGRH,C[NH+]1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1,geom_drugs,True,batch5,-5.673648834228516,0.2878399193286896,1.24794602394104,2.5910141468048096,2.8828561305999756,0.8737204074859619,1.0,1.0,0.8421052694320679,0.0,2.108076333999634,0.0,0.0,1.7931376695632937,0.2588149607181549,0.0,0.804443895816803,0.0,0.0,7.0,20.0,5.0,3.0,0.0,0.0647388249635696,-5.673648834228516
MOJOSEFOLQPNRJ-UHFFFAOYSA-N,MOJOSEFOLQPNRJ,CC(C)N(C(=S)NCc1ccccc1)C(C)C,geom_drugs,True,batch5,-6.029373645782471,0.2630462348461151,1.7927302122116089,1.8237073421478271,2.7411162853240967,0.9118279814720154,1.0,1.0,0.8235294222831726,1.0,2.052186965942383,0.0,0.0,2.244509696960449,0.4743969440460205,0.0,0.9444486498832704,1.0,0.5669155120849609,7.0,21.0,2.0,2.0,0.0,0.1846256405115127,-6.029373645782471
MOTUUYZYYKGOPA-UHFFFAOYSA-N,MOTUUYZYYKGOPA,COc1ccc(Br)cc1CNc1ccc(O)cc1,geom_drugs,True,batch5,-6.601754188537598,0.2881850302219391,0.690146803855896,2.2744791507720947,3.074789524078369,0.8530752658843994,1.0,1.0,0.9444444179534912,1.0,1.9637900590896609,0.0,0.0,3.0892724990844727,0.9399498105049132,0.0,0.8757343888282776,1.0,0.996887505054474,9.0,25.0,3.0,3.0,0.0,0.3846706748008728,-6.601754188537598
MOXIZUOIEDHYCB-UHFFFAOYSA-N,MOXIZUOIEDHYCB,CCn1c(=O)oc2cc(NC(=O)CCl)ccc21,geom_drugs,True,batch5,-5.9998979568481445,0.3777808248996734,0.4721310436725616,1.951213836669922,3.2501907348632812,0.7538924813270569,1.0,0.8932783007621765,0.8823529481887817,1.0,2.0570123195648193,0.0,0.0436041578650474,3.76184344291687,0.4435220062732696,0.047184694558382,1.0,1.0,0.3653432726860046,8.0,16.0,5.0,2.0,0.0706666633486747,0.1447149515151977,-5.9998979568481445
MOZOOFLWQXDTSP-UHFFFAOYSA-N,MOZOOFLWQXDTSP,Cc1cc(NC(=S)Nc2ccc(C)c(Cl)c2)n[nH]1,geom_drugs,True,batch5,-5.115444660186768,0.2825812399387359,3.17573618888855,4.2671427726745605,2.946915864944458,0.8451899886131287,1.0,0.8333140015602112,0.6111111044883728,2.0,2.0329430103302,0.0,0.0,9.12210178375244,0.1341739147901535,0.0,0.5825392603874207,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.4254589676856994,-5.115444660186768
MOZWZLYQSAMUPQ-UHFFFAOYSA-N,MOZWZLYQSAMUPQ,Cc1cc(C)n2c(Br)c(CN3CCCC(C)C3)nc2n1,geom_drugs,True,batch5,-5.828444480895996,0.2872914671897888,2.128225326538086,3.2240657806396484,2.4576401710510254,0.9925734996795654,1.0,1.0,0.75,1.0,2.27870512008667,0.0,0.0906222686171531,4.574679851531982,0.3748950958251953,0.145348772406578,0.7083856463432312,0.0,0.0,5.0,21.0,4.0,1.0,0.0,0.1257498115301132,-5.828444480895996
MPHOANNAMFUFPA-UHFFFAOYSA-N,MPHOANNAMFUFPA,FC(F)(F)c1ccccc1NC(=S)Nc1cccc2cnccc12,geom_drugs,True,batch5,-5.805514335632324,0.2491163313388824,3.399091958999634,4.424383163452148,2.9276015758514404,1.0002293586730957,1.0,0.845880389213562,0.5833333134651184,1.0,1.9372360706329343,0.0,0.0076144132763147,2.146470546722412,0.3402174711227417,0.0100495116785168,0.6275641918182373,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.3032625615596771,-5.805514335632324
MPJOCBDGAGDIAN-UHFFFAOYSA-N,MPJOCBDGAGDIAN,Cc1cc(NC(=O)c2c(Cl)c(C)nn2C)no1,geom_drugs,True,batch5,-4.595024585723877,0.3668118715286255,2.7391083240509033,4.045808792114258,2.4126577377319336,0.753777801990509,0.9942408800125122,0.6719930768013,0.7058823704719543,0.0,2.4048991203308105,0.0,0.0,3.925907850265503,0.0,0.0,0.6565916538238525,0.0,0.0,4.0,13.0,5.0,1.0,0.1798611134290695,0.1439462006092071,-4.595024585723877
MQCNWSRYMJPLDS-UHFFFAOYSA-N,MQCNWSRYMJPLDS,CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1,geom_drugs,True,batch5,-6.232973575592041,0.348145067691803,2.450639009475708,3.9873836040496826,2.3519129753112793,0.7663369178771973,1.0,0.8932783007621765,0.7777777910232544,1.0,2.0387680530548096,0.0,0.0,2.454725742340088,0.6151859164237976,0.0,0.4667652547359466,0.0,0.0,4.0,16.0,3.0,2.0,0.0044999998062849,0.1616875976324081,-6.232973575592041
MQDHEXZBFIBKBS-MLPAPPSSSA-N,MQDHEXZBFIBKBS,Cc1ccc(C(=O)N/N=C\c2ccc(Br)o2)o1,geom_drugs,True,batch5,-4.672417163848877,0.3785277903079986,2.0365824699401855,3.360565423965454,2.73048996925354,0.7536057233810425,1.0,0.8454599976539612,0.7647058963775635,0.0,2.39961314201355,0.0,0.0225268360227346,3.3572187423706055,0.0,0.0453329384326934,0.2817402184009552,0.0,0.0,3.0,16.0,4.0,2.0,0.1032000035047531,0.2471518069505691,-4.672417163848877
MQLUGEONUXSZBB-GIDUJCDVSA-N,MQLUGEONUXSZBB,O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-5.5234174728393555,0.3331257402896881,0.3650212287902832,1.4662718772888184,3.355515241622925,0.7987670302391052,1.0,0.9767688512802124,0.8333333134651184,0.0,2.354390859603882,0.0,0.0,1.7241917848587036,0.3558454215526581,0.0,0.7355002164840698,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.2116307914257049,-5.5234174728393555
MQRCYSCXVONNIK-MDWZMJQESA-N,MQRCYSCXVONNIK,O=C(N/N=C1\CCSC1)c1cc(Cl)ccc1O,geom_drugs,True,batch5,-4.617637634277344,0.2388273626565933,5.519038200378418,6.156582355499268,3.2543177604675293,0.7864086031913757,0.6257061958312988,0.4507078230381012,0.3529411852359772,1.0,2.04166316986084,0.0,0.0,7.190760135650635,0.0,0.0,0.1296011954545974,0.0,0.0,0.0,10.0,1.0,0.0,0.0070416666567325,0.1189706325531005,-4.617637634277344
MQTJTRXFDSDSOO-UHFFFAOYSA-N,MQTJTRXFDSDSOO,O=C(OC1CN2CCC1CC2)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.793633460998535,0.2703649699687958,2.5607261657714844,3.761694431304931,2.399198293685913,1.0144516229629517,1.0,1.0,0.6666666865348816,0.0,2.4430081844329834,0.0,0.0354816392064094,5.127579689025879,0.3386344313621521,0.0898288637399673,0.5524102449417114,0.0,0.0,11.0,28.0,2.0,1.0,0.0,0.1334505528211593,-6.793633460998535
MQUBBMQYRRRRDN-UHFFFAOYSA-N,MQUBBMQYRRRRDN,COc1ccc(CC(=O)Nc2cccnc2)cc1,geom_drugs,True,batch5,-5.5944342613220215,0.317608892917633,1.823826789855957,3.1287810802459717,3.040250301361084,0.8063942790031433,1.0,0.8714034557342529,0.6666666865348816,1.0,2.0586366653442383,0.0,0.0,3.8352255821228023,0.0,0.0,0.2416743785142898,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.1303285360336303,-5.5944342613220215
MQUIDKFTZLXHED-DTQAZKPQSA-N,MQUIDKFTZLXHED,CC1CCCC/C1=N\NC(=S)Nc1ccccc1,geom_drugs,True,batch5,-5.291077136993408,0.2804476022720337,3.9415605068206783,4.208110809326172,1.7422603368759155,0.8910394310951233,1.0,0.9014156460762024,0.5555555820465088,0.0,2.1428284645080566,0.0,0.0,4.493381023406982,0.0,0.0,0.6733261346817017,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1343171745538711,-5.291077136993408
MQVMYBVZTXORDB-UHFFFAOYSA-N,MQVMYBVZTXORDB,Cn1nccc1CNC(=O)c1c(Cl)cnn1C,geom_drugs,True,batch5,-5.9193925857543945,0.357709676027298,0.4635555446147918,1.735361099243164,3.250074625015259,0.7668817043304443,1.0,0.93301922082901,0.9411764740943908,0.0,2.285572052001953,0.0,0.0,2.7005438804626465,0.7997469902038574,0.0,0.8214147686958313,0.0,0.0,4.0,17.0,6.0,1.0,0.0790000036358833,0.3674179017543793,-5.9193925857543945
MQWTWKBOHKHUHH-UHFFFAOYSA-N,MQWTWKBOHKHUHH,CNc1oc(C)nc1S(=O)(=O)c1ccccc1,geom_drugs,True,batch5,-4.552199363708496,0.3321509063243866,3.668378353118897,3.9367384910583496,1.5911110639572144,0.7610896229743958,0.9191879630088806,0.7198113203048706,0.6470588445663452,1.0,2.083817958831787,0.0,0.0,4.825319290161133,0.5413886904716492,0.0,0.8295033574104309,1.0,0.6170780658721924,9.0,13.0,2.0,2.0,0.0813333317637443,0.1340132355690002,-4.552199363708496
MQYRDHYHMRJVBO-UHFFFAOYSA-N,MQYRDHYHMRJVBO,O=C(COc1ccccc1)NCc1cccs1,geom_drugs,True,batch5,-5.507822036743164,0.33999764919281,1.398355484008789,2.8524138927459717,2.8502790927886963,0.7895627021789551,1.0,0.94516521692276,0.7647058963775635,0.0,2.1335902214050293,0.0,0.0,3.1637885570526123,0.4972549974918365,0.0,1.0,0.0,0.0,8.0,18.0,3.0,2.0,0.0,0.1951120942831039,-5.507822036743164
MRCLIPQMZZXXRE-UHFFFAOYSA-N,MRCLIPQMZZXXRE,N/C(=N\OC(=O)c1cccs1)c1ccccc1,geom_drugs,True,batch5,-5.571329116821289,0.3809333443641662,1.6790568828582764,3.020735263824463,3.0677506923675537,0.752774178981781,1.0,0.6938678622245789,0.7647058963775635,0.0,2.1240949630737305,0.0,0.0263788383454084,1.6736422777175903,0.4376231729984283,0.0472288131713867,0.7369677424430847,0.0,0.0,1.0,12.0,4.0,2.0,0.0780000016093254,0.3410365283489227,-5.571329116821289
MRHYVVXRQHQQPM-UHFFFAOYSA-N,MRHYVVXRQHQQPM,NC(=O)CN1CCN(c2ccccc2F)CC1,geom_drugs,True,batch5,-8.108160018920898,0.388052374124527,1.6208113431930542,3.077136754989624,2.197383403778076,0.7817347645759583,1.0,1.0,0.8235294222831726,1.0,1.877046823501587,0.0,0.115666776895523,3.009681463241577,0.7000321745872498,0.1167189329862594,1.0,1.0,0.2457111328840255,8.0,24.0,2.0,3.0,0.0,0.1628073304891586,-8.108160018920898
MRJDBOASBDYEGB-UHFFFAOYSA-N,MRJDBOASBDYEGB,Cc1cccc2cc(CNC3CCCC3)c(Cl)nc12,geom_drugs,True,batch5,-5.7667412757873535,0.2821954488754272,3.3148036003112793,3.808077096939087,1.9062131643295288,0.9210609197616576,1.0,1.0,0.6315789222717285,1.0,1.8945536613464355,0.0,0.0487904772162437,5.256372928619385,0.3850118219852447,0.1404290795326233,1.0,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.1519895941019058,-5.7667412757873535
MRQYDKPXOXQOHS-UHFFFAOYSA-O,MRQYDKPXOXQOHS,Cc1ccccc1NC(=O)C[NH+]1CCOCC1,geom_drugs,True,batch5,-5.908487319946289,0.3172404170036316,1.2998684644699097,1.2671198844909668,2.643784523010254,0.8214766979217529,1.0,1.0,0.8823529481887817,0.0,2.3274433612823486,0.0,0.0,1.6542506217956543,0.5944072008132935,0.0,1.0,0.0,0.0,10.0,25.0,3.0,2.0,0.0,0.2815096974372864,-5.908487319946289
MRTSHEVBAREOQJ-UHFFFAOYSA-N,MRTSHEVBAREOQJ,CN(C)C(=O)c1cc(C(=O)c2c(F)cccc2F)c[nH]1,geom_drugs,True,batch5,-7.660305976867676,0.2923187613487243,1.7492258548736572,1.2284092903137207,2.4619789123535156,0.8456487655639648,1.0,1.0,0.800000011920929,1.0,2.0601155757904053,0.0,0.0,4.477760314941406,0.7261841297149658,0.0,0.3071663081645965,0.0,0.0,3.0,18.0,2.0,2.0,0.0,0.1731597781181335,-7.660305976867676
MRYKKTUOUNSCLZ-UHFFFAOYSA-N,MRYKKTUOUNSCLZ,O=C(CCc1ccccc1)NC1CCCc2ccccc21,geom_drugs,True,batch5,-5.520238399505615,0.2567328512668609,3.102993965148926,2.688892126083374,2.0363941192626953,0.990652322769165,1.0,0.9970521926879884,0.5714285969734192,0.0,2.350709915161133,0.0,0.0,2.216083526611328,0.4923157095909118,0.0,0.9361065626144408,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1470803022384643,-5.520238399505615
MRZUECJGWKYVBY-UHFFFAOYSA-N,MRZUECJGWKYVBY,O=C(Cc1ccccc1F)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,-6.509863376617432,0.2720471918582916,2.536660432815552,3.454514503479004,2.1411051750183105,0.8870537877082825,1.0,1.0,0.699999988079071,1.0,1.8663122653961184,0.0,0.0,3.015686273574829,0.0,0.0,0.4302569329738617,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.2056352794170379,-6.509863376617432
MSAIMQHNXQBXFX-UHFFFAOYSA-N,MSAIMQHNXQBXFX,O=C(CCn1cnnn1)Nc1ccc(F)cc1,geom_drugs,True,batch5,-5.476656913757324,0.3997398614883423,1.5379730463027954,3.025350570678711,2.5437264442443848,0.7141218781471252,1.0,0.9192217588424684,0.9411764740943908,0.0,2.223275899887085,0.0,0.0,3.1741697788238525,0.0,0.0,0.8480212688446045,0.0,0.0,6.0,17.0,6.0,0.0,0.2116666734218597,0.2060248106718063,-5.476656913757324
MSBQCQGANALNGI-UHFFFAOYSA-N,MSBQCQGANALNGI,O=C(Cn1cncn1)NCc1ccccc1Br,geom_drugs,True,batch5,-5.454195022583008,0.3463360071182251,1.0975314378738403,2.4837911128997803,2.9600799083709717,0.781304657459259,1.0,1.0,0.9411764740943908,0.0,2.271594285964966,0.0,0.0,1.303450345993042,0.6888329386711121,0.0,1.0,0.0,0.0,6.0,18.0,5.0,1.0,0.0,0.1566049754619598,-5.454195022583008
MSELKGDSQJSCNS-UHFFFAOYSA-N,MSELKGDSQJSCNS,O=C(NCc1ccc2c(c1)OCO2)c1ccco1,geom_drugs,True,batch5,-5.594235420227051,0.3690860569477081,1.9365488290786743,3.228541135787964,2.157491683959961,0.752745509147644,1.0,0.9192217588424684,0.7777777910232544,0.0,2.3646044731140137,0.0,0.0,4.174018859863281,0.3756021559238434,0.0,0.8295860290527344,0.0,0.0,4.0,17.0,4.0,4.0,0.0093333330005407,0.1272177398204803,-5.594235420227051
MSRYJJRXVYYSKE-UHFFFAOYSA-N,MSRYJJRXVYYSKE,O=C(NNc1cc(Cl)ccc1Cl)c1c(F)cccc1Cl,geom_drugs,True,batch5,-6.795663833618164,0.2701550424098968,1.8388875722885132,3.099104642868042,2.4810023307800293,0.8917849659919739,1.0,1.0,0.800000011920929,1.0,1.9481805562973025,0.0,0.0,2.069016933441162,0.1193837821483612,0.0,0.5716924667358398,0.0,0.0,3.0,15.0,3.0,0.0,0.0,0.162474900484085,-6.795663833618164
MTBMJKLNIULINY-UHFFFAOYSA-N,MTBMJKLNIULINY,CC1(C)Cc2nc3sc4c(=O)[nH]cnc4c3cc2CS1,geom_drugs,True,batch5,-5.558692455291748,0.2798422574996948,1.641350507736206,2.8692715167999268,2.9067161083221436,0.8925878405570984,1.0,0.78950434923172,0.75,0.0,2.2040798664093018,0.0,0.0,2.038888692855835,0.6843755841255188,0.0,0.5798660516738892,0.0,0.0,2.0,11.0,4.0,1.0,0.0,0.1901702284812927,-5.558692455291748
MTFLSMTVMBYBGH-UHFFFAOYSA-N,MTFLSMTVMBYBGH,Cc1cc(C)c2cc(C(=O)N3CCc4ccccc4C3)[nH]c2c1,geom_drugs,True,batch5,-6.340120792388916,0.2530268132686615,2.068831443786621,3.3149397373199463,2.399921417236328,1.0342652797698977,1.0,1.0,0.739130437374115,0.0,2.312199592590332,0.0,0.0,3.193150043487549,0.0,0.0,0.4960866272449493,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.1914895474910736,-6.340120792388916
MTGGRAPODRYWNG-UHFFFAOYSA-N,MTGGRAPODRYWNG,Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccccc1F,geom_drugs,True,batch5,-5.91205358505249,0.2995397746562958,2.8281235694885254,3.8412811756134033,1.9445035457611084,0.8506379723548889,1.0,1.0,0.6666666865348816,0.0,2.388838529586792,0.0,4.8993628297466785e-05,7.59542989730835,0.259469211101532,0.0122684724628925,0.4254124164581299,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1407422870397567,-5.91205358505249
MTGVSBKUJTUSHK-UHFFFAOYSA-N,MTGVSBKUJTUSHK,N#CC1=C(N)N(c2ccccc2F)C2=C(CCCCC2)C1(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,-3.4001948833465576,0.1521129459142685,6.6669020652771,6.384098052978516,-0.2059519439935684,1.1690036058425903,0.6078400015830994,0.5463443398475647,0.2413793057203292,0.0,2.268616199493408,0.0,6.322223271126859e-06,8.707392692565918,0.3341030478477478,0.0124181490391492,0.214904636144638,0.0,0.0,3.0,10.0,1.0,0.0,0.0,0.1366039365530014,-3.4001948833465576
MTSHUTAIMUKGMN-UHFFFAOYSA-N,MTSHUTAIMUKGMN,CC(C)(C)NC(=O)c1ccccc1-c1nc2ccccc2s1,geom_drugs,True,batch5,-4.384066581726074,0.2399677038192749,4.02343225479126,4.3382086753845215,1.1485707759857178,1.0155411958694458,0.9426279067993164,0.7935730814933777,0.5,0.0,2.3198630809783936,0.0,0.0,5.555244445800781,0.4109939336776733,0.0,0.4129423499107361,0.0,0.0,2.0,14.0,1.0,0.0,0.0,0.1231977641582489,-4.384066581726074
MTUBOZOUYQCLOH-UHFFFAOYSA-N,MTUBOZOUYQCLOH,O=C(c1ccccc1)c1nc2c(n1O)CCCCC2,geom_drugs,True,batch5,-6.235729217529297,0.370016485452652,3.103891372680664,4.356179714202881,2.283275365829468,0.8462222218513489,1.0,0.949233889579773,0.6315789222717285,1.0,1.8150266408920288,0.0,0.173388123512268,3.614607810974121,0.582008957862854,0.1810019016265869,1.0,0.0,0.0,8.0,20.0,3.0,1.0,0.0,0.1918840408325195,-6.235729217529297
MTVDHPMZNYZXSB-UHFFFAOYSA-N,MTVDHPMZNYZXSB,Cc1nc(Cl)sc1C(=O)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch5,-4.6574835777282715,0.3029190301895141,0.8471328616142273,2.2837367057800293,3.256110668182373,0.8520717024803162,1.0,0.9934038519859314,0.800000011920929,0.0,2.286179780960083,0.0,0.0093068722635507,3.3187451362609863,0.7023957967758179,0.0093397377058863,0.3797993659973144,0.0,0.0,6.0,16.0,2.0,0.0,0.0,0.1302195936441421,-4.6574835777282715
MUKJIYXHRCCJPY-UHFFFAOYSA-O,MUKJIYXHRCCJPY,COc1ccc(OC)c([NH+]2Cc3ccccc3C2=N)c1,geom_drugs,True,batch5,-6.296944618225098,0.3235760927200317,3.80029821395874,4.4061994552612305,1.857993721961975,0.8981505632400513,0.9943947792053224,0.8195165395736694,0.550000011920929,1.0,1.9416351318359375,0.0,0.1271926313638687,4.233771800994873,0.4627681672573089,0.1661471277475357,0.9907402992248536,0.0,0.0,6.0,15.0,2.0,0.0,0.0,0.1236990541219711,-6.296944618225098
MUQIHLDVVKALPU-UHFFFAOYSA-N,MUQIHLDVVKALPU,CCOc1ccc(C(=S)NC2CCCCC2)cc1,geom_drugs,True,batch5,-5.163340091705322,0.26005819439888,3.109808921813965,3.8172378540039062,2.1479573249816895,0.9216917753219604,1.0,0.8973469734191895,0.6666666865348816,1.0,2.0456860065460205,0.0,0.0,4.115118503570557,0.4876864850521087,0.0,1.0,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1333039999008178,-5.163340091705322
MUXFSMOAUIBJDU-UHFFFAOYSA-N,MUXFSMOAUIBJDU,O=C(NC(=O)N1CCSCC1)c1c(Cl)cccc1Cl,geom_drugs,True,batch5,-4.4598517417907715,0.2952519357204437,1.3992679119110107,2.8585073947906494,2.7831757068634033,0.903254508972168,1.0,1.0,0.8947368264198303,0.0,2.3045198917388916,0.0,0.0429786555469036,3.495952844619751,0.4114002883434295,0.0439301393926143,0.4386437535285949,0.0,0.0,9.0,19.0,4.0,1.0,0.0,0.5411792397499084,-4.4598517417907715
MVECBLIDFXQFDF-UHFFFAOYSA-N,MVECBLIDFXQFDF,c1ccc(N2CCN(C3CC4CCC3C4)CC2)cc1,geom_drugs,True,batch5,-6.624216079711914,0.3127171099185943,1.1255823373794556,2.644767999649048,2.8501198291778564,0.9352831244468688,1.0,1.0,0.8421052694320679,0.0,2.3099381923675537,0.0,0.1028199791908264,2.6946802139282227,0.6824327707290649,0.109597735106945,1.0,0.0,0.0,8.0,29.0,2.0,2.0,0.0,0.1395344287157058,-6.624216079711914
MVOZDXFNTCSBGD-UHFFFAOYSA-N,MVOZDXFNTCSBGD,Cc1ccccc1N(Cc1ccccc1F)S(C)(=O)=O,geom_drugs,True,batch5,-5.094677925109863,0.2585840821266174,3.74927282333374,4.506194591522217,1.744301199913025,0.9248172044754028,0.9576265215873718,0.8961308598518372,0.550000011920929,0.0,2.199183940887451,0.0,0.0,5.769961357116699,0.3928148746490478,0.0,0.9385754466056824,0.0,0.0,5.0,16.0,1.0,0.0,0.0,0.326276570558548,-5.094677925109863
MWVHYOZCMQDSMM-UHFFFAOYSA-N,MWVHYOZCMQDSMM,COc1ccccc1C(=O)NC1CCSc2ccccc21,geom_drugs,True,batch5,-5.463893890380859,0.2606031000614166,2.364877462387085,3.793456077575683,2.3428454399108887,0.9635555744171144,1.0,1.0,0.7142857313156128,0.0,2.1256814002990723,0.0,0.0,2.634801149368286,0.0,0.0,0.4083395302295685,0.0,0.0,10.0,21.0,3.0,2.0,0.0,0.2489207237958908,-5.463893890380859
MWVRYWBFQRZLCD-UHFFFAOYSA-N,MWVRYWBFQRZLCD,O=C1C2=C(CCCC2)C(=O)N1CNc1ccccc1,geom_drugs,True,batch5,-6.7081828117370605,0.3006488680839538,0.7426143288612366,1.4374773502349854,3.1769378185272217,0.8486021757125854,1.0,1.0,0.8421052694320679,0.0,2.344193935394287,0.0,0.0,1.7173174619674685,0.4090211093425751,0.0,0.7977870106697083,1.0,0.4373449087142944,10.0,24.0,4.0,1.0,0.0,0.1579027771949768,-6.7081828117370605
MWWBIJGAJOUQTB-UHFFFAOYSA-N,MWWBIJGAJOUQTB,Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1Cl,geom_drugs,True,batch5,-5.54296875,0.2928021550178528,3.603411912918091,4.551286697387695,2.449733018875122,0.8438135981559753,0.9766618609428406,0.8333140015602112,0.5789473652839661,1.0,1.8695812225341797,0.0,0.0116958590224385,4.793203353881836,0.1950056999921798,0.0441218987107276,0.637910008430481,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1965994089841842,-5.54296875
MXEFWCFPCLDOOG-UHFFFAOYSA-N,MXEFWCFPCLDOOG,O=C(c1c(O)c2ccc(Cl)cc2[nH]c1=O)C1CC1,geom_drugs,True,batch5,-6.108914375305176,0.3424461185932159,1.6998361349105835,1.3314803838729858,2.6065192222595215,0.7735053896903992,1.0,1.0,0.9444444179534912,1.0,1.9085766077041624,0.0,0.0,1.7356048822402954,0.4961420893669128,0.0,0.8747175931930542,0.0,0.0,3.0,18.0,4.0,2.0,0.1693333387374878,0.180914506316185,-6.108914375305176
MXHAGAOJRATTSR-UHFFFAOYSA-N,MXHAGAOJRATTSR,S=C(Nc1ccc2[nH]ccc2c1)NC1CCCCC1,geom_drugs,True,batch5,-6.606983184814453,0.2527273893356323,2.613870859146118,3.417975902557373,2.784802198410034,0.9128315448760986,1.0,0.7935730814933777,0.6842105388641357,2.0,1.9644681215286257,0.0,0.0,4.384953022003174,0.2877155840396881,0.0,1.0,0.0,0.0,6.0,14.0,3.0,3.0,0.0,0.1513110250234604,-6.606983184814453
MXIMUYXQGYZBAE-UHFFFAOYSA-N,MXIMUYXQGYZBAE,CCOC(=O)c1c2n(c3ccc(O)cc13)CCCCC2,geom_drugs,True,batch5,-3.815995931625366,0.1945829838514328,5.002264976501465,5.448052406311035,1.3878326416015625,0.915383517742157,0.6896921992301941,0.5463443398475647,0.4000000059604645,0.0,2.3195464611053467,0.0,0.0005066168378107,7.115564346313477,0.1275258809328079,0.0468081943690776,0.6521427631378174,0.0,0.0,1.0,10.0,2.0,1.0,0.0,0.1393806487321853,-3.815995931625366
MXJSSBWIVHLFQW-UHFFFAOYSA-N,MXJSSBWIVHLFQW,O=C(Nc1cccc(N2CCCC2)c1)c1cccs1,geom_drugs,True,batch5,-5.942684173583984,0.2853270471096039,3.3723669052124023,4.062838554382324,2.1917455196380615,0.8793118000030518,1.0,1.0,0.6315789222717285,0.0,2.150964736938477,0.0,0.0,5.952330112457275,0.3063141405582428,0.0,0.5680007338523865,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.2167007774114608,-5.942684173583984
MXLQAWXKAKUDHC-UHFFFAOYSA-N,MXLQAWXKAKUDHC,C=C(C)C(=O)NC1=NN(c2ccccc2)C(=O)C1,geom_drugs,True,batch5,-5.5091471672058105,0.3284806311130523,1.9338078498840332,3.562678813934326,2.328291893005371,0.7915698885917664,1.0,0.8932783007621765,0.8333333134651184,1.0,1.7478086948394775,0.0,0.0,3.574460029602051,0.1285639107227325,0.0,0.1846475154161453,1.0,0.7402154207229614,5.0,15.0,5.0,2.0,0.0295000001788139,0.0746270194649696,-5.5091471672058105
MXPKZZKGGUWLSY-UHFFFAOYSA-N,MXPKZZKGGUWLSY,O=C1CC(c2cccnc2)c2cc3c(cc2N1)OCCO3,geom_drugs,True,batch5,-6.456982612609863,0.2746278345584869,3.070115089416504,3.6536107063293457,1.7455652952194214,0.8809175491333008,1.0,1.0,0.6666666865348816,1.0,1.941341757774353,0.0,0.0,6.2585673332214355,0.0560249797999858,0.0,0.5425706505775452,0.0,0.0,6.0,19.0,3.0,2.0,0.0044999998062849,0.1508015394210815,-6.456982612609863
MXVUIGNHFLJLJC-UHFFFAOYSA-N,MXVUIGNHFLJLJC,O=c1cnnc(Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]1,geom_drugs,True,batch5,-5.205775737762451,0.2980262339115143,3.973834991455078,3.51660680770874,1.657219648361206,0.7589964270591736,0.7744739055633545,0.4206956624984741,0.5263158082962036,1.0,2.0729098320007324,0.0,0.0008189206710085,6.527672290802002,0.3074544668197632,0.013047314248979,0.5911728143692017,1.0,0.5256829261779785,3.0,7.0,5.0,1.0,0.1778333336114883,0.1235536113381385,-5.205775737762451
MYDYNCZWXKCSCF-UHFFFAOYSA-N,MYDYNCZWXKCSCF,Cc1ccc(CNC(=O)c2cncc(Br)c2)cc1,geom_drugs,True,batch5,-5.704532623291016,0.3016662001609802,1.827362298965454,3.0310776233673096,2.583139181137085,0.8467956781387329,1.0,1.0,0.7777777910232544,0.0,2.1330220699310303,0.0,0.0,3.725508451461792,0.3223430514335632,0.0,0.4899114072322845,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.1662835329771042,-5.704532623291016
MYLKLBIVJDZYHM-UHFFFAOYSA-N,MYLKLBIVJDZYHM,CN1CCN(C(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)CC1,geom_drugs,True,batch5,-6.438745975494385,0.2655152380466461,1.668223261833191,1.454127550125122,2.5460588932037354,1.0674408674240112,1.0,1.0,0.8095238208770752,0.0,2.178676128387451,0.0,0.0310183782130479,5.675468921661377,0.636143147945404,0.1435332000255584,0.1184040531516075,0.0,0.0,18.0,32.0,3.0,1.0,0.0,0.4543479681015014,-6.438745975494385
MYPXIAZQOJNYND-UHFFFAOYSA-N,MYPXIAZQOJNYND,Cc1ccc(C(=O)NCc2ccccc2)cc1Br,geom_drugs,True,batch5,-5.278356075286865,0.2939175069332123,0.3137291669845581,1.845702052116394,3.403768539428711,0.8611899614334106,1.0,1.0,0.7777777910232544,0.0,2.286440372467041,0.0,0.0,2.5479934215545654,0.0,0.0,0.4747511148452759,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1513533592224121,-5.278356075286865
MYTHGUDXCUXDDA-UHFFFAOYSA-N,MYTHGUDXCUXDDA,CCC(C)c1ccccc1NC(=O)c1cccnc1,geom_drugs,True,batch5,-4.815796852111816,0.2389402687549591,3.323514938354492,3.849798679351806,1.48073410987854,0.892874538898468,0.8768365383148193,0.6719930768013,0.5263158082962036,1.0,2.098804473876953,0.0,0.0,3.669888496398926,0.328743577003479,0.0,0.7724753022193909,0.0,0.0,6.0,13.0,3.0,1.0,0.0,0.1601702719926834,-4.815796852111816
MYUMOTPLLNWDFD-UHFFFAOYSA-O,MYUMOTPLLNWDFD,CC[n+]1c(C)n(-c2ccccc2)c2ccc(NC(C)=O)cc21,geom_drugs,True,batch5,-4.908450603485107,0.2271425724029541,3.9800636768341064,4.677886962890625,1.5714837312698364,1.0089175701141355,0.8891026377677917,0.7457547783851624,0.4545454680919647,0.0,2.216278553009033,0.0,0.0,6.579771995544434,0.1301615685224533,0.0,0.7858859300613403,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.1516502052545547,-4.908450603485107
MYZFWUIDLAUZPJ-UHFFFAOYSA-N,MYZFWUIDLAUZPJ,Cn1cnnc1SCC(=O)Nc1ccccc1F,geom_drugs,True,batch5,-5.580319404602051,0.3209498524665832,2.5905354022979736,2.2029969692230225,3.0991411209106445,0.7902222275733948,0.9658070206642152,0.5504130125045776,0.6111111044883728,1.0,2.0966198444366455,0.0,0.0,2.3507425785064697,0.4896702170372009,0.0,0.4888843894004822,0.0,0.0,5.0,12.0,5.0,2.0,0.0,0.1496205329895019,-5.580319404602051
MZAQOOWXHQBKBK-UHFFFAOYSA-N,MZAQOOWXHQBKBK,O=C(Nc1ccccc1)N1CCC(c2ccccc2)C1,geom_drugs,True,batch5,-5.821378707885742,0.2628826200962066,4.081173896789551,4.993516445159912,3.2182729244232178,0.9141792058944702,1.0,1.0,0.550000011920929,1.0,2.064040422439575,0.0,0.0012844672892242,6.566732406616211,0.055940818041563,0.0436940938234329,0.211763709783554,0.0,0.0,6.0,21.0,1.0,0.0,0.0,0.1971151530742645,-5.821378707885742
MZFMWBVFRIBICR-UHFFFAOYSA-O,MZFMWBVFRIBICR,C[NH2+]Cc1ccccc1Sc1ccc(OC)cc1,geom_drugs,True,batch5,-6.137178421020508,0.3306412696838379,0.3798552453517914,1.6114413738250732,3.07295823097229,0.888401448726654,1.0,1.0,0.8333333134651184,0.0,2.24928879737854,0.0,0.1092036888003349,4.210019588470459,0.7967819571495056,0.140928104519844,0.6830196380615234,0.0,0.0,5.0,23.0,1.0,2.0,0.0,0.3225628733634949,-6.137178421020508
MZFSLSJXCHIAFQ-UHFFFAOYSA-N,MZFSLSJXCHIAFQ,c1ccc(CN2OCC3Cn4c(nc5ccccc54)C32)cc1,geom_drugs,True,batch5,-5.7144927978515625,0.2677051424980163,3.1297450065612793,3.8437907695770264,1.9380868673324585,0.952143371105194,1.0,1.0,0.5909090638160706,1.0,1.9429948329925537,0.0,0.0333151221275329,5.270620346069336,0.2805919945240021,0.1946154832839965,1.0,0.0,0.0,2.0,22.0,2.0,0.0,0.0,0.1466053277254104,-5.7144927978515625
MZUWVZXEXPMKCO-SAPNQHFASA-N,MZUWVZXEXPMKCO,O=C(N/N=C1\CCc2ccccc21)c1ccncc1,geom_drugs,True,batch5,-5.424063205718994,0.3168424963951111,2.558948040008545,1.8289930820465088,1.7403485774993896,0.8220788240432739,1.0,1.0,0.6842105388641357,0.0,2.3389320373535156,0.0,0.0,3.994741916656494,0.5189855098724365,0.0,0.1354157030582428,0.0,0.0,5.0,17.0,2.0,0.0,0.0,0.1274549216032028,-5.424063205718994
MZYXEWJPMVFBHG-UHFFFAOYSA-N,MZYXEWJPMVFBHG,c1ccc(NC2=NCCN2CCC2CCCC2)cc1,geom_drugs,True,batch5,-3.918910026550293,0.2848337292671203,3.5807385444641113,4.262175559997559,1.988160729408264,0.9352831244468688,1.0,0.8454599976539612,0.6315789222717285,0.0,2.278643846511841,0.0,0.0408569313585758,3.764562606811523,0.4530966281890869,0.0442457459867,0.665572464466095,0.0,0.0,7.0,16.0,3.0,0.0,0.0,0.1274255365133285,-3.918910026550293
NADQAYMPDNVCHO-UHFFFAOYSA-N,NADQAYMPDNVCHO,CN=C(Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.7436137199401855,0.2812260091304779,3.691565752029419,3.6068081855773926,0.8897554874420166,0.9171899557113647,0.9685714244842528,0.8811323046684265,0.523809552192688,1.0,2.0367796421051025,0.0,0.0615580528974533,4.451150894165039,0.4887552857398987,0.0910423994064331,1.0,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.2077118456363678,-5.7436137199401855
NAJSMHGCAMZELH-UHFFFAOYSA-N,NAJSMHGCAMZELH,CSc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,geom_drugs,True,batch5,-6.677028179168701,0.2958117723464966,0.8359047770500183,1.448457956314087,3.2209692001342773,0.8396559357643127,1.0,0.9670400023460388,0.9444444179534912,1.0,2.050689935684204,0.0,0.0,1.9543399810791016,0.971268594264984,0.0,0.6732907891273499,0.0,0.0,5.0,16.0,4.0,2.0,0.0,0.1321179419755935,-6.677028179168701
NAMQJTJLKSDSAA-UHFFFAOYSA-O,NAMQJTJLKSDSAA,COC1CCCCC1[NH2+]CCc1ccccc1,geom_drugs,True,batch5,-5.774466514587402,0.2948268353939056,2.418341875076294,3.3760478496551514,2.2171480655670166,0.8850466012954712,1.0,1.0,0.7647058963775635,2.0,1.864631175994873,0.0,0.0710029900074005,4.459775447845459,0.3431821763515472,0.1055812090635299,1.0,0.0,0.0,6.0,23.0,2.0,2.0,0.0,0.1896487027406692,-5.774466514587402
NAMXXOKTWWRCJB-UHFFFAOYSA-N,NAMXXOKTWWRCJB,Cc1nn(C)cc1CNC(=O)C1(C)CC1(Cl)Cl,geom_drugs,True,batch5,-6.105564594268799,0.3001210987567901,0.8407681584358215,2.2707278728485107,3.147981643676758,0.8495483994483948,1.0,1.0,1.0,0.0,2.170370817184448,0.0,0.0,2.9408860206604004,0.0,0.0,0.6480209231376648,0.0,0.0,11.0,25.0,4.0,1.0,0.0,0.1695105135440826,-6.105564594268799
NANBGJYQDDUWMN-UHFFFAOYSA-N,NANBGJYQDDUWMN,COC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1,geom_drugs,True,batch5,-3.8595423698425297,0.2880693078041076,4.914929389953613,4.892853736877441,1.039238214492798,0.7269677519798279,0.6311260461807251,0.39475217461586,0.4705882370471954,1.0,1.9999796152114868,0.0,0.0011261268518865,6.671437740325928,0.2761315703392029,0.0458168275654315,0.6366506814956665,0.0,0.0,1.0,6.0,3.0,1.0,0.3034999966621399,0.145991638302803,-3.8595423698425297
NANCECQCVZNYRK-UHFFFAOYSA-N,NANCECQCVZNYRK,Cc1nn2c(N3CCN(C)CC3)c3c(nc2c1-c1ccccc1)CCCC3,geom_drugs,True,batch5,-2.849508762359619,0.2497574239969253,6.733382225036621,7.517260551452637,2.971318006515503,1.245189905166626,0.8031216859817505,0.6541869640350342,0.2592592537403106,0.0,2.1878480911254883,0.0,0.1087950766086578,2.143064498901367,0.8075875043869019,0.1438461542129516,1.0,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1343780755996704,-2.849508762359619
NAPZFQZXVBWLTG-UHFFFAOYSA-N,NAPZFQZXVBWLTG,CCCCC1NC(=S)N(C2CCCCC2)C1=O,geom_drugs,True,batch5,-5.109954357147217,0.2719886004924774,3.267472743988037,4.411492347717285,2.036715269088745,0.8871971368789673,1.0,0.8754721879959106,0.6470588445663452,1.0,1.9469354152679443,0.0,0.0,4.009077072143555,0.1980566084384918,0.0,0.4006068110466003,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.2301554083824157,-5.109954357147217
NAYMIPUFIQUKOS-UHFFFAOYSA-N,NAYMIPUFIQUKOS,CCOC(=O)c1c(C)oc2c1cc(O)c1ccccc12,geom_drugs,True,batch5,-6.0768585205078125,0.2851666510105133,2.6353724002838135,3.781301259994507,2.1706202030181885,0.8584659695625305,1.0,1.0,0.75,2.0,2.071181535720825,0.0,0.0218793004751205,2.6828184127807617,0.0,0.0467847548425197,0.5293554663658142,0.0,0.0,6.0,21.0,3.0,3.0,0.0,0.1585660725831985,-6.0768585205078125
NBADQJVECXDTDV-UHFFFAOYSA-O,NBADQJVECXDTDV,CC[NH2+]Cc1cc(Cl)cc(OC)c1OC(C)C,geom_drugs,True,batch5,-4.766977310180664,0.2736344337463379,2.931352138519287,3.960468292236328,1.9004558324813845,0.886853039264679,1.0,1.0,0.7647058963775635,1.0,2.0864007472991943,0.0,0.0033446673769503,6.7129597663879395,0.118715614080429,0.1463112235069275,0.4224510788917541,0.0,0.0,9.0,24.0,2.0,2.0,0.0,0.3743300139904022,-4.766977310180664
NBHFWMITXRYMCK-SNAWJCMRSA-N,NBHFWMITXRYMCK,O=C(/C=C/c1c(F)cccc1Cl)Nc1ccncc1,geom_drugs,True,batch5,-6.704675674438477,0.3043339252471924,2.765089988708496,1.7906980514526367,2.478154420852661,0.8259211182594299,1.0,0.9318031668663024,0.6842105388641357,1.0,1.7665765285491943,0.0,0.0,2.831947088241577,0.6973521113395691,0.0,0.2417632192373275,1.0,0.9443669319152832,9.0,15.0,2.0,1.0,0.0,0.1384102702140808,-6.704675674438477
NBKDMBGWUXYCJB-UHFFFAOYSA-N,NBKDMBGWUXYCJB,Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCC(C)CC1,geom_drugs,True,batch5,-4.397449970245361,0.2713580131530761,4.50919246673584,5.160183429718018,1.7363524436950684,1.1322150230407717,1.0,0.927359104156494,0.4166666567325592,0.0,2.306720733642578,0.0,0.0466416142880916,4.429277420043945,0.0,0.1361042410135269,0.6662828326225281,0.0,0.0,4.0,21.0,2.0,0.0,0.0,0.1271733343601226,-4.397449970245361
NBRRQUKYSKMPCJ-UHFFFAOYSA-O,NBRRQUKYSKMPCJ,CCCCCCCN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch5,-5.11839485168457,0.2513301968574524,4.241342067718506,4.073466777801514,0.9651166200637816,1.0056774616241455,1.0,1.0,0.5,1.0,1.970552682876587,0.0,0.0137095302343368,5.465168476104736,0.4076460301876068,0.0494438745081424,0.8539981842041016,0.0,0.0,8.0,25.0,1.0,0.0,0.0,0.2728637158870697,-5.11839485168457
NCBSEFLBPQTPAA-UHFFFAOYSA-N,NCBSEFLBPQTPAA,Cc1cccnc1NC(=S)NC(=O)c1cccs1,geom_drugs,True,batch5,-5.446402072906494,0.3169939517974853,2.842277765274048,3.6470229625701904,2.222590208053589,0.8218494653701782,1.0,0.7457547783851624,0.6666666865348816,0.0,2.161614418029785,0.0,0.0,5.249919891357422,0.2974778413772583,0.0,0.4843260943889618,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.2073801457881927,-5.446402072906494
NCIKIXIOZWWGIC-UHFFFAOYSA-N,NCIKIXIOZWWGIC,Cc1cc2c(cc1C)NC(c1cccnc1)C1=C(CC(C)(C)CC1=O)N2,geom_drugs,True,batch5,-5.633634567260742,0.2400687485933303,4.538399696350098,3.4826700687408447,1.040463924407959,1.1990824937820437,1.0,0.949233889579773,0.4230769276618957,1.0,1.9328720569610596,0.0,0.0,3.525545597076416,0.3461399972438812,0.0,0.3112277388572693,1.0,0.5119757652282715,10.0,20.0,2.0,3.0,0.0,0.2405831664800644,-5.633634567260742
NCSMCVZNYCCOGI-UHFFFAOYSA-N,NCSMCVZNYCCOGI,COc1ccc(C(=O)Nc2cc(C)on2)cc1,geom_drugs,True,batch5,-4.59613037109375,0.3734478950500488,2.916163206100464,4.301790714263916,2.2430944442749023,0.7413333058357239,0.9805635213851928,0.7198113203048706,0.7058823704719543,0.0,2.36694860458374,0.0,0.0,3.6409623622894287,0.3473800420761108,0.0,0.4036492109298706,0.0,0.0,1.0,13.0,4.0,2.0,0.0581333339214324,0.1163132637739181,-4.59613037109375
NCZNAJAPCJDFJA-UHFFFAOYSA-N,NCZNAJAPCJDFJA,CN(C)c1cccc(NC(=O)C2(C)CC2(Cl)Cl)c1,geom_drugs,True,batch5,-5.416486740112305,0.2775619626045227,2.015737771987915,3.3415112495422363,2.598921537399292,0.8986380100250244,1.0,1.0,0.8333333134651184,0.0,2.3862900733947754,0.0,0.0,2.4895272254943848,0.0,0.0,0.4964033961296081,0.0,0.0,7.0,21.0,2.0,0.0,0.0,0.1977308988571167,-5.416486740112305
NDEYJZJJXSJYSF-OUKQBFOZSA-N,NDEYJZJJXSJYSF,C/C(=C\C(=S)Nc1ccccc1)Nc1ccccc1,geom_drugs,True,batch5,-5.457350254058838,0.2653553485870361,2.3124279975891113,1.7841601371765137,2.3798084259033203,0.9048601984977722,1.0,1.0,0.7368420958518982,1.0,1.9432175159454343,0.0,0.0,3.432523727416992,0.5391255617141724,0.0,0.8887706398963928,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1817884892225265,-5.457350254058838
NDGDBPDXUSFOML-UHFFFAOYSA-N,NDGDBPDXUSFOML,CCOC(=O)CC1=CC(=O)Nc2ccccc2N1,geom_drugs,True,batch5,-4.696859836578369,0.3177011013031006,4.294008731842041,4.244913101196289,1.0444912910461426,0.7940931916236877,0.8493748307228088,0.6501182317733765,0.5,0.0,2.210510015487671,0.0,0.0417103581130504,2.8346660137176514,0.6512982845306396,0.0431255996227264,0.723392128944397,0.0,0.0,5.0,14.0,3.0,2.0,0.0742999985814094,0.1336062848567962,-4.696859836578369
NDYIPVJVZMTHNQ-UHFFFAOYSA-N,NDYIPVJVZMTHNQ,CC1CN(C(=S)Nc2ccc(Br)cc2)CC(C)O1,geom_drugs,True,batch5,-4.8602752685546875,0.2611730694770813,3.4437415599823,3.8840866088867183,1.2602601051330566,0.9175340533256532,0.959578275680542,0.7230842709541321,0.6111111044883728,0.0,2.394834280014038,0.0,0.0,4.328324317932129,0.3215184509754181,0.0,0.6812247633934021,0.0,0.0,4.0,12.0,2.0,2.0,0.0,0.170309767127037,-4.8602752685546875
NDZFXJRVGPALFC-UHFFFAOYSA-N,NDZFXJRVGPALFC,CCN1C(=O)NC2=C(C(=O)c3ccccc32)C1c1ccccc1F,geom_drugs,True,batch5,-4.9193596839904785,0.2109116464853286,5.4103007316589355,6.108252048492432,1.5171221494674685,1.0018351078033447,0.8550686836242676,0.7676295638084412,0.4166666567325592,1.0,1.9163954257965088,0.0,0.0035892643500119,6.329783916473389,0.3305382132530212,0.0415473729372024,0.4562409520149231,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1728208512067794,-4.9193596839904785
NDZGLESCGLENIS-UHFFFAOYSA-N,NDZGLESCGLENIS,C(#Cc1ccccc1)C[N+]1(CC#Cc2cccc3ccccc23)CCCC1,geom_drugs,True,batch5,-5.188082695007324,0.2500157654285431,4.440155506134033,2.8883583545684814,-0.3480781316757202,1.2520430088043213,1.0,1.0,0.4444444477558136,0.0,2.2281746864318848,0.0,0.0,5.906827449798584,0.3815667927265167,0.0,0.7552832365036011,0.0,0.0,8.0,19.0,1.0,1.0,0.0,0.1205319911241531,-5.188082695007324
NEBLOWDPQKVZJW-UHFFFAOYSA-O,NEBLOWDPQKVZJW,[NH3+]CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch5,-6.2117414474487305,0.258341521024704,3.904263973236084,3.4008235931396484,1.773270606994629,0.8699355125427246,0.8632792830467224,0.7814270853996277,0.5555555820465088,2.0,1.8753564357757568,0.0,0.0509140528738498,5.242600440979004,0.455478698015213,0.1444875448942184,0.6662524342536926,1.0,0.9769574999809264,6.0,13.0,1.0,2.0,0.0,0.185778334736824,-6.2117414474487305
NEPNLKIYIHRXKX-NVNXTCNLSA-N,NEPNLKIYIHRXKX,C/C(=N/NC(=O)c1ccc(Cl)s1)c1cccnc1,geom_drugs,True,batch5,-4.897249221801758,0.2939531505107879,4.473313808441162,3.2662949562072754,-0.3269407749176025,0.822050154209137,0.9083669185638428,0.6979365348815918,0.5555555820465088,0.0,2.1095826625823975,0.0,0.0,4.980846405029297,0.5859444737434387,0.0,0.6139784455299377,0.0,0.0,6.0,14.0,3.0,0.0,0.0,0.1707096248865127,-4.897249221801758
NEYDICZBWCPLRV-UHFFFAOYSA-N,NEYDICZBWCPLRV,Cc1cc(NC(=O)c2ccccc2F)n(C(C)(C)C)n1,geom_drugs,True,batch5,-5.532647609710693,0.2688210904598236,3.056051731109619,4.264639377593994,2.2247979640960693,0.915412187576294,0.9875917434692384,0.8442438840866089,0.6000000238418579,0.0,2.200153112411499,0.0,0.0,3.156045913696289,0.0,0.0,0.6121178865432739,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.1733208894729614,-5.532647609710693
NEYQMDKNTNOJTB-UHFFFAOYSA-N,NEYQMDKNTNOJTB,Cc1cnc(=O)[nH]c1SCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.866841793060303,0.264695405960083,4.657249927520752,4.417588233947754,0.1628964394330978,0.8591541051864624,0.8718238472938538,0.8718238472938538,0.550000011920929,1.0,1.814308762550354,0.0,0.0261684842407703,3.799038887023926,0.5307762026786804,0.0286246333271265,1.0,0.0,0.0,4.0,16.0,0.0,1.0,0.0,0.2038165777921676,-5.866841793060303
NFAMOUTYHSSMOE-UHFFFAOYSA-N,NFAMOUTYHSSMOE,O=C(NC(=S)N1CCCCC1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.515654563903809,0.2524657845497131,3.364587783813477,3.6359145641326904,1.5892736911773682,1.0447598695755005,1.0,1.0,0.6666666865348816,0.0,2.216925859451294,0.0,0.0,4.073728561401367,0.3391471803188324,0.0,0.8656268119812012,0.0,0.0,10.0,27.0,2.0,2.0,0.0,0.1663704812526703,-6.515654563903809
NFAPARBFVDLKOR-UHFFFAOYSA-N,NFAPARBFVDLKOR,CC1(C)N=C(N)NC(Nc2ccccc2Cl)=N1,geom_drugs,True,batch5,-4.190781116485596,0.3391458988189697,2.7204396724700928,3.9230198860168457,2.2074687480926514,0.7871254682540894,1.0,0.7814270853996277,0.7058823704719543,1.0,1.9422765970230105,0.0,0.0162072200328111,5.226905345916748,0.4708763360977173,0.0452654138207435,0.4420766532421112,0.0,0.0,6.0,12.0,3.0,0.0,0.1480000019073486,0.1178768500685691,-4.190781116485596
NFBVRKWTFKIBOD-UHFFFAOYSA-N,NFBVRKWTFKIBOD,O=C(OC1CN2CCC1CC2)C1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch5,-5.205709457397461,0.2889284789562225,3.486297845840454,4.263599395751953,1.8838499784469604,1.165476679801941,1.0,1.0,0.5,0.0,2.610293388366699,0.0,0.0861431658267974,2.7551701068878174,0.0,0.0905116945505142,0.4943006634712219,1.0,0.2881008088588714,10.0,23.0,3.0,1.0,0.0,0.126226544380188,-5.205709457397461
NFCFGTYWNGTDAJ-UHFFFAOYSA-N,NFCFGTYWNGTDAJ,CCOc1ccc(NC2=CC(=O)CCC2)cc1,geom_drugs,True,batch5,-6.194023132324219,0.3183453977108001,2.1077122688293457,3.4919004440307617,2.508598804473877,0.8053619861602783,1.0,1.0,0.7647058963775635,1.0,1.7219998836517334,0.0,0.0,6.153169631958008,0.0,0.0,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.1297761499881744,-6.194023132324219
NFUCNAREVSTFNC-UHFFFAOYSA-N,NFUCNAREVSTFNC,O=C(O)CC1NC(=S)N(c2ccccc2)C1=O,geom_drugs,True,batch5,-5.736793518066406,0.3765955567359924,0.8429853916168213,1.5213265419006348,3.2308504581451416,0.743455171585083,1.0,1.0,0.9411764740943908,0.0,2.224950075149536,0.0,0.0,2.154712438583374,0.3050502240657806,0.0,0.680330753326416,1.0,0.6397163271903992,8.0,19.0,4.0,2.0,0.1285333335399627,0.4834940433502197,-5.736793518066406
NFWFOKCURRXSHK-UHFFFAOYSA-N,NFWFOKCURRXSHK,Cc1ccc(C(=O)N2c3ccccc3NC(=O)C2C)cc1,geom_drugs,True,batch5,-3.792458057403565,0.269161581993103,4.264125347137451,3.924248456954956,0.6709048748016357,0.9248745441436768,1.0,0.9970521926879884,0.5714285969734192,0.0,2.330549716949463,0.0,0.0,4.504638195037842,0.295663058757782,0.0,0.6463125348091125,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.2012161314487457,-3.792458057403565
NFXFDSQYCZBVPR-UHFFFAOYSA-N,NFXFDSQYCZBVPR,Fc1ccc(-n2c(CN3CCCCC3)n[nH]c2=S)cc1,geom_drugs,True,batch5,-4.4120192527771,0.2960110008716583,3.796994924545288,4.843466758728027,1.8287484645843504,0.9228673577308656,1.0,0.8276538848876953,0.550000011920929,0.0,2.398744583129883,0.0,0.0584172271192073,2.577009439468384,0.0,0.1287390291690826,1.0,0.0,0.0,5.0,19.0,4.0,1.0,0.0,0.1671503484249115,-4.4120192527771
NFYPLDGIQMKKPV-GZTJUZNOSA-N,NFYPLDGIQMKKPV,C/C(=N\Nc1ccc(C)c(Cl)c1)c1ccncc1,geom_drugs,True,batch5,-5.3540825843811035,0.2874968349933624,3.493985414505005,4.357069969177246,2.8279507160186768,0.8429247140884399,0.9344305396080016,0.7854957580566406,0.5555555820465088,0.0,2.1567904949188232,0.0,0.0,3.3114981651306152,0.58558189868927,0.0,1.0,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.2031783908605575,-5.3540825843811035
NFZGAICDILYENF-UHFFFAOYSA-N,NFZGAICDILYENF,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.618316650390625,0.2561924755573272,3.0550973415374756,4.237046241760254,2.584202766418457,1.153032302856445,1.0,1.0,0.5600000023841858,0.0,2.2407939434051514,0.0,0.0132643636316061,5.338594913482666,0.2457974255084991,0.083231434226036,0.4428554177284241,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1810568571090698,-5.618316650390625
NGAGMBNBKCDCDJ-UHFFFAOYSA-N,NGAGMBNBKCDCDJ,O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12,geom_drugs,True,batch5,-4.6044111251831055,0.2510115504264831,4.701836109161377,4.3527703285217285,0.2929762303829193,1.0095484256744385,0.9806104302406312,0.7498234510421753,0.4347825944423675,2.0,1.798767328262329,0.0,0.0467723086476326,2.4308953285217285,0.0,0.1084532290697097,0.2748815715312958,0.0,0.0,0.0,16.0,3.0,3.0,0.0,0.2352727651596069,-4.6044111251831055
NGAWLZUGIJIFKR-UHFFFAOYSA-N,NGAWLZUGIJIFKR,Cc1cc(C)nc(NC(=O)c2ccc(Br)s2)n1,geom_drugs,True,batch5,-4.7504682540893555,0.3358394205570221,0.877070963382721,2.4238409996032715,3.1229724884033203,0.795096755027771,1.0,0.7157426476478577,0.8235294222831726,0.0,2.258807897567749,0.0,0.0,1.6285672187805176,0.3987895846366882,0.0,0.7382690906524658,0.0,0.0,2.0,11.0,4.0,0.0,0.0,0.1370391547679901,-4.7504682540893555
NGHTXZCKLWZPGK-UHFFFAOYSA-N,NGHTXZCKLWZPGK,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,geom_drugs,True,batch5,-5.762993335723877,0.3020407855510711,2.3470799922943115,3.6422007083892822,2.204928159713745,0.846136212348938,1.0,1.0,0.7777777910232544,0.0,2.2024450302124023,0.0,0.0,3.2470076084136963,0.4639870226383209,0.0,0.4120489358901977,0.0,0.0,8.0,21.0,4.0,2.0,0.0,0.1470369547605514,-5.762993335723877
NGLHXBUDCGSGPT-UHFFFAOYSA-N,NGLHXBUDCGSGPT,O=C(Nc1ccccc1)C(Cl)C(=O)c1ccccc1,geom_drugs,True,batch5,-5.427915573120117,0.297013372182846,1.0676945447921753,2.6064116954803467,3.028089761734009,0.8552544713020325,1.0,1.0,0.7894737124443054,0.0,2.315326452255249,0.0,0.0,1.72199285030365,0.3353211283683777,0.0,0.8028855919837952,0.0,0.0,2.0,17.0,3.0,1.0,0.0,0.1836710423231125,-5.427915573120117
NHCJNGAPMGVQTP-UHFFFAOYSA-N,NHCJNGAPMGVQTP,N#Cc1cccc(NC(=O)CC2CCCC2)c1,geom_drugs,True,batch5,-5.553247451782227,0.3324531316757202,1.6365644931793213,1.4727253913879397,2.83068323135376,0.7996845841407776,1.0,1.0,0.7647058963775635,0.0,2.4136722087860107,0.0,0.0,0.6684507727622986,0.9314461946487428,0.0,1.0,1.0,0.3963835835456848,7.0,24.0,2.0,1.0,0.0,0.2781035304069519,-5.553247451782227
NHKDNNJILNMIFC-UHFFFAOYSA-N,NHKDNNJILNMIFC,COc1c(C(C)C)cc(NC(C)=O)cc1C(C)C,geom_drugs,True,batch5,-5.332580089569092,0.2596422433853149,3.5708799362182617,3.945537567138672,1.30816650390625,0.92315411567688,1.0,1.0,0.7222222089767456,1.0,1.9879063367843628,0.0,0.0,6.682084560394287,0.3289592266082763,0.0,0.6543115973472595,0.0,0.0,10.0,22.0,2.0,2.0,0.0,0.4184914231300354,-5.332580089569092
NHKSYIGANNWDLV-UHFFFAOYSA-N,NHKSYIGANNWDLV,CCc1ccccc1NC(=S)Nn1cnnc1,geom_drugs,True,batch5,-5.61594820022583,0.3443615734577179,0.6157928109169006,1.39547860622406,2.8359782695770264,0.7838566303253174,1.0,1.0,1.0,0.0,2.145906925201416,0.0,0.0,2.3419649600982666,0.7009081840515137,0.0,0.3601540327072143,0.0,0.0,8.0,22.0,5.0,1.0,0.0,0.1900831907987594,-5.61594820022583
NIGHNDZWHMYZDR-UHFFFAOYSA-N,NIGHNDZWHMYZDR,Clc1ccc(C=NC23CN4CN(CN(C4)C2)C3)cc1,geom_drugs,True,batch5,-6.2603607177734375,0.3154716789722442,2.41353702545166,3.5571157932281494,2.860069751739502,0.8773333430290222,1.0,1.0,0.6842105388641357,0.0,2.2669517993927,0.0,0.0650430992245674,1.3326722383499146,0.9562230110168456,0.1555206179618835,1.0,1.0,0.538655161857605,7.0,22.0,4.0,1.0,0.0,0.1254906207323074,-6.2603607177734375
NINIDNJOARBXJV-UHFFFAOYSA-N,NINIDNJOARBXJV,COc1ccc(Nc2nc(Cl)c(C=O)s2)cc1,geom_drugs,True,batch5,-5.626336097717285,0.357709676027298,2.403425931930542,3.776817321777344,2.4077212810516357,0.7668817043304443,1.0,0.7716982960700989,0.7058823704719543,0.0,2.1204214096069336,0.0,0.0,4.858191013336182,0.1425570398569107,0.0,0.7197436094284058,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1867802739143371,-5.626336097717285
NIRXFWNBVKSCOD-UHFFFAOYSA-O,NIRXFWNBVKSCOD,Clc1ccc(OCCC[NH+]2CCCC2)cc1Cl,geom_drugs,True,batch5,-5.389907360076904,0.3518256247043609,0.1111581549048423,1.7905761003494265,3.415219306945801,0.8737490773200989,1.0,1.0,0.7647058963775635,0.0,2.360097169876098,0.0,0.1422197669744491,3.208122730255127,0.7719630002975464,0.1422221064567566,0.5472665429115295,0.0,0.0,3.0,22.0,2.0,2.0,0.0,0.1406951993703842,-5.389907360076904
NITWHXYORYZHGR-UHFFFAOYSA-N,NITWHXYORYZHGR,CCN1CCN(CC(=O)c2cc(Cl)ccc2Cl)CC1,geom_drugs,True,batch5,-6.360081672668457,0.2674226760864258,0.3040659725666046,2.039555072784424,3.176431894302368,0.952229380607605,1.0,1.0,0.8421052694320679,0.0,2.2637012004852295,0.0,0.010503183118999,5.872086524963379,0.0,0.1251905560493469,0.5384219288825989,0.0,0.0,4.0,25.0,3.0,0.0,0.0,0.2113351225852966,-6.360081672668457
NIVKYFMSODCHBA-UHFFFAOYSA-N,NIVKYFMSODCHBA,CN1CCN(c2nc(-c3ccccn3)nc3ccccc23)CC1,geom_drugs,True,batch5,-4.698378562927246,0.2052077949047088,4.492051124572754,5.254164218902588,1.8752614259719849,1.0188387632369995,0.804593026638031,0.6201061010360718,0.4347825944423675,0.0,2.3110361099243164,0.0,9.939128176483791e-06,9.151103973388672,0.0,0.1391816139221191,0.187661200761795,0.0,0.0,3.0,11.0,3.0,0.0,0.0,0.1224605143070221,-4.698378562927246
NIZDSIGQLYCWQN-UHFFFAOYSA-N,NIZDSIGQLYCWQN,N#Cc1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N,geom_drugs,True,batch5,-5.054719924926758,0.271876722574234,4.558356761932373,4.690306186676025,0.9858802556991576,0.8853620290756226,0.9547739028930664,0.8932783007621765,0.5,0.0,2.5105762481689453,0.0,0.0009754229104146,6.300612449645996,0.3595125675201416,0.0107894148677587,0.7151398062705994,0.0,0.0,2.0,16.0,1.0,0.0,0.0149999996647238,0.1087264344096183,-5.054719924926758
NJABLNLHPFZSJL-UHFFFAOYSA-N,NJABLNLHPFZSJL,Cc1ccccc1NC(=O)NCC1CCCO1,geom_drugs,True,batch5,-5.433755397796631,0.3250325322151184,1.8124401569366455,3.3218021392822266,2.3912949562072754,0.8083727359771729,1.0,1.0,0.8823529481887817,1.0,2.0708296298980713,0.0,0.01961350440979,3.786111831665039,0.0,0.0427447892725467,0.4012746512889862,0.0,0.0,8.0,20.0,4.0,2.0,0.0,0.1783233433961868,-5.433755397796631
NJBTVKVEVLOOST-UHFFFAOYSA-O,NJBTVKVEVLOOST,CN1CCC[NH+](S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch5,-6.280160427093506,0.2704987227916717,0.5172801613807678,1.4967058897018433,3.2394254207611084,0.9462365508079528,1.0,1.0,0.8421052694320679,0.0,2.1465587615966797,0.0,0.0145885599777102,5.645227432250977,0.0,0.1300825029611587,0.5057706236839294,0.0,0.0,3.0,23.0,4.0,0.0,0.0,0.1719896048307418,-6.280160427093506
NJEOOOHWJNBBTC-UHFFFAOYSA-N,NJEOOOHWJNBBTC,CCN1CNC(=S)N(CCc2ccccc2)C1,geom_drugs,True,batch5,-6.931114673614502,0.287243127822876,1.1124634742736816,1.2083044052124023,3.028947591781616,0.8548243641853333,1.0,1.0,0.9411764740943908,1.0,2.083338737487793,0.0,0.0,1.511446475982666,0.7097207903862,0.0,0.7889688014984131,0.0,0.0,13.0,26.0,3.0,2.0,0.0,0.1287237554788589,-6.931114673614502
NJJGTNPEADIOLQ-UHFFFAOYSA-N,NJJGTNPEADIOLQ,Cc1ccccc1NC(=S)N(C)Cc1cn(C)c2ccccc12,geom_drugs,True,batch5,-4.914036750793457,0.2508740425109863,2.948045015335083,2.443526029586792,2.8600895404815674,1.094451665878296,1.0,1.0,0.5652173757553101,0.0,2.290098190307617,0.0,0.0,1.5381606817245483,0.6231329441070557,0.0,1.0,0.0,0.0,9.0,21.0,2.0,2.0,0.0,0.2181501537561416,-4.914036750793457
NJKOKKQZGZQPAS-FOWTUZBSSA-N,NJKOKKQZGZQPAS,Cc1ccc(N/N=C2\COC(C)(C)CC2=O)cc1,geom_drugs,True,batch5,-5.576409816741943,0.2991547882556915,2.236344814300537,3.828936100006103,2.3663060665130615,0.8512974977493286,1.0,0.8973469734191895,0.7222222089767456,0.0,2.288526773452759,0.0,0.0,4.413817405700684,0.0,0.0,0.578863799571991,0.0,0.0,7.0,18.0,4.0,1.0,0.0,0.1491565704345703,-5.576409816741943
NJRLTELYDXFPPE-WQLSENKSSA-N,NJRLTELYDXFPPE,CC(C)(C)/C(O)=C/c1nc2ccccc2[nH]c1=O,geom_drugs,True,batch5,-6.672729969024658,0.3151704370975494,0.89382004737854,2.453461170196533,2.967716932296753,0.8246307969093323,1.0,1.0,0.8888888955116272,0.0,2.190321683883667,0.0,0.0,2.391017436981201,0.0335851870477199,0.0,0.6746812462806702,0.0,0.0,9.0,24.0,4.0,1.0,0.0996666699647903,0.1225532442331314,-6.672729969024658
NJSNBZHYYZEIQC-UHFFFAOYSA-N,NJSNBZHYYZEIQC,O=C(NC1CCCCC1)C(=S)N1CCOCC1,geom_drugs,True,batch5,-6.33275842666626,0.2946081757545471,0.2234948128461837,1.7588269710540771,3.3302371501922607,0.8598423004150391,1.0,1.0,1.0,0.0,2.3060410022735596,0.0,0.0,1.7872776985168457,0.2103246450424194,0.0,0.7845809459686279,0.0,0.0,4.0,26.0,4.0,3.0,0.0,0.1659318208694458,-6.33275842666626
NKBPLOQRMUVJTN-UHFFFAOYSA-O,NKBPLOQRMUVJTN,CCC1(OC(=O)c2ccccc2)CC(C)[NH+](C)CC1C,geom_drugs,True,batch5,-5.84536600112915,0.2854400277137756,2.781968355178833,2.1780004501342773,2.3844809532165527,1.0168602466583252,1.0,1.0,0.6499999761581421,0.0,2.2338314056396484,0.0,0.0694070979952812,3.1414735317230225,0.6989376544952393,0.0694665610790252,0.4755974411964416,0.0,0.0,9.0,20.0,2.0,2.0,0.0,0.1935556530952453,-5.84536600112915
NKGZSVBQVPISAT-ONEGZZNKSA-N,NKGZSVBQVPISAT,C/C=C/Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch5,-5.621270656585693,0.3745563328266144,0.695916473865509,1.5635203123092651,3.2164053916931152,0.7696344256401062,1.0,0.9224947094917296,0.9411764740943908,0.0,2.1914498805999756,0.0,0.0423137657344341,3.3498964309692383,0.4582281410694122,0.0425521209836006,0.8503175377845764,0.0,0.0,7.0,16.0,6.0,1.0,0.2113333344459533,0.3784582018852234,-5.621270656585693
NKUSQXVRDAGVMH-UHFFFAOYSA-O,NKUSQXVRDAGVMH,COc1ccccc1C[NH2+]C1CCCc2ccccc21,geom_drugs,True,batch5,-5.621724605560303,0.2944817841053009,2.961423635482788,2.2521071434020996,2.022698163986206,0.9574193358421326,1.0,1.0,0.6499999761581421,0.0,2.1845133304595947,0.0,0.0728517994284629,1.7058961391448977,0.9222031831741332,0.1272958368062973,1.0,0.0,0.0,12.0,22.0,1.0,2.0,0.0,0.1594996601343155,-5.621724605560303
NKYMVQPXXTZHSF-UHFFFAOYSA-N,NKYMVQPXXTZHSF,O=C1CN=C(c2cccc(Br)c2)c2oc3ccccc3c2N1,geom_drugs,True,batch5,-5.635412693023682,0.2334405779838562,3.9849889278411865,3.3577587604522705,2.4949066638946533,0.938408613204956,0.9109774231910706,0.7935730814933777,0.5,1.0,1.8243600130081177,0.0,0.0,4.484013080596924,0.6711704730987549,0.0,0.1560467630624771,0.0,0.0,2.0,14.0,2.0,2.0,0.0,0.1304053366184234,-5.635412693023682
NLJCMIFTSLPBKU-UHFFFAOYSA-N,NLJCMIFTSLPBKU,O=C(CSc1ccc(Cl)cc1)NCc1ccco1,geom_drugs,True,batch5,-5.533746242523193,0.3009704351425171,1.243531346321106,1.485609531402588,2.624950170516968,0.8480286598205566,1.0,0.9192217588424684,0.7222222089767456,0.0,2.2167551517486572,0.0,0.0,1.2753340005874634,0.796336829662323,0.0,0.9570977091789246,1.0,0.8654757142066956,6.0,17.0,2.0,2.0,0.0,0.1341676115989685,-5.533746242523193
NLPZWPPSDTUKAJ-UHFFFAOYSA-N,NLPZWPPSDTUKAJ,CC1CCc2c(sc3ncn(CCO)c(=O)c23)C1,geom_drugs,True,batch5,-6.240424156188965,0.2983165681362152,2.130781650543213,3.364757537841797,2.5449929237365723,0.8354982137680054,1.0,0.8714034557342529,0.7777777910232544,1.0,1.8504555225372312,0.0,0.0,1.9963371753692627,0.1130364015698432,0.0,0.7568783760070801,1.0,0.9515204429626464,8.0,17.0,4.0,1.0,0.0,0.1836699992418289,-6.240424156188965
NLUFHHLLXYFCRV-UHFFFAOYSA-O,NLUFHHLLXYFCRV,Cc1ccc([NH2+]C2=NCC(=O)N2C2CCCC2)c(C)c1,geom_drugs,True,batch5,-5.32478141784668,0.2823638319969177,2.1673598289489746,1.7599258422851562,2.7836930751800537,0.9543225765228271,1.0,1.0,0.699999988079071,0.0,2.245332956314087,0.0,0.0446179695427417,2.803807258605957,0.6716658473014832,0.0464036874473094,0.3575503826141357,0.0,0.0,8.0,21.0,3.0,0.0,0.0,0.1363622695207595,-5.32478141784668
NLXVBBUYEXXZMJ-UHFFFAOYSA-N,NLXVBBUYEXXZMJ,C=CCC(NC(C)c1ccccc1)c1ccco1,geom_drugs,True,batch5,-5.3305158615112305,0.320632129907608,2.7181167602539062,3.566242933273315,1.7854273319244385,0.8798566460609436,1.0,1.0,0.6666666865348816,2.0,1.971969723701477,0.0,0.1234298571944236,2.523869514465332,0.7540271878242493,0.1383741348981857,1.0,0.0,0.0,8.0,21.0,2.0,2.0,0.0,0.201818898320198,-5.3305158615112305
NMISWCHMZRGKQP-XNTDXEJSSA-N,NMISWCHMZRGKQP,O=C(Cc1ccccc1)N/N=C/c1ccc[nH]1,geom_drugs,True,batch5,-5.623848915100098,0.3505338430404663,1.8425453901290896,1.278011679649353,1.825916647911072,0.7633548378944397,1.0,0.8454599976539612,0.7058823704719543,1.0,1.9453539848327637,0.0,0.0,0.7444658875465393,0.9050112366676332,0.0,1.0,1.0,0.5728779435157776,4.0,16.0,3.0,1.0,0.0,0.1341086775064468,-5.623848915100098
NMWDLGZDEOKFKD-UHFFFAOYSA-N,NMWDLGZDEOKFKD,O=C(Nc1ccccc1)N(C1=NCCC1)c1ccccc1,geom_drugs,True,batch5,-3.617320060729981,0.3044018149375915,2.502678394317627,3.9272446632385254,2.351166009902954,0.9317562580108644,1.0,1.0,0.8095238208770752,1.0,1.6723780632019043,0.0,0.104602076113224,2.98713755607605,0.6100819706916809,0.1057936996221542,0.8605959415435791,0.0,0.0,11.0,24.0,4.0,0.0,0.0,0.907446563243866,-3.617320060729981
NMWNNVAECBLGFO-UHFFFAOYSA-N,NMWNNVAECBLGFO,O=[N+]([O-])C(=C1Nc2ccccc2N1)C(Cl)=C(Cl)Cl,geom_drugs,True,batch5,-5.132816791534424,0.346005231142044,3.310247898101806,2.2839906215667725,1.5684247016906738,0.798308253288269,1.0,0.7676295638084412,0.6666666865348816,1.0,1.9341071844100952,0.0,0.0500939823687076,3.582885265350342,0.7492631077766418,0.0519639998674392,0.3484448790550232,1.0,0.995738446712494,8.0,13.0,3.0,2.0,0.0719999969005584,0.1257975995540619,-5.132816791534424
NMYZFWHZPORDEM-UHFFFAOYSA-N,NMYZFWHZPORDEM,CC1C(=O)Nc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-4.630222797393799,0.2032628655433654,4.527431964874268,5.466911315917969,2.959545850753784,0.9819355010986328,0.7721186280250549,0.7721186280250549,0.4166666567325592,0.0,2.22815465927124,0.0,0.0053631588816642,1.4674159288406372,0.5923508405685425,0.0113590527325868,1.0,0.0,0.0,2.0,14.0,0.0,0.0,0.0,0.2268095165491104,-4.630222797393799
NMZNCVQZSKDNES-UHFFFAOYSA-N,NMZNCVQZSKDNES,CC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,geom_drugs,True,batch5,-4.872365951538086,0.2343496829271316,4.374276638031006,5.11829948425293,1.7638051509857178,1.0150537490844729,1.0,0.9192217588424684,0.52173912525177,2.0,1.850164771080017,0.0,0.0,6.77852725982666,0.1682700514793396,0.0,0.7870526313781738,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.4569593966007232,-4.872365951538086
NNCVZGQRWFDWJK-UHFFFAOYSA-N,NNCVZGQRWFDWJK,Cc1nc2ccccc2c2oc(C(=O)NC3CC3)cc12,geom_drugs,True,batch5,-4.736928939819336,0.2945491075515747,3.37479567527771,4.333889484405518,2.2479803562164307,0.8599569797515869,1.0,0.8454599976539612,0.6000000238418579,0.0,2.366147994995117,0.0,0.0,1.734658122062683,0.4004084765911102,0.0,0.7511163949966431,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.118848405778408,-4.736928939819336
NNKREQOEPILALQ-UHFFFAOYSA-N,NNKREQOEPILALQ,Cc1ccc(NC(=O)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch5,-5.706310272216797,0.2842009365558624,4.3877644538879395,3.5398080348968506,-0.0676209628582,0.9106810092926024,1.0,0.9970521926879884,0.550000011920929,0.0,2.2217283248901367,0.0,0.0239691846072673,4.740881443023682,0.4272523820400238,0.0433951653540134,0.7397848963737488,0.0,0.0,8.0,20.0,1.0,2.0,0.0,0.1414722204208374,-5.706310272216797
NNLZCDPCFLBHEC-UHFFFAOYSA-N,NNLZCDPCFLBHEC,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCCC3)cc1,geom_drugs,True,batch5,-5.4668660163879395,0.2836731076240539,3.7841413021087646,4.712987422943115,1.9879653453826904,0.917591392993927,1.0,0.94516521692276,0.6000000238418579,0.0,2.178037166595459,0.0,0.0275818202644586,5.938130855560303,0.5091642737388611,0.1797374635934829,1.0,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.2458336055278778,-5.4668660163879395
NNLZQQMDIFUVRE-UHFFFAOYSA-N,NNLZQQMDIFUVRE,COc1ccc2c3c([nH]c2c1)C(C)N(C(C)=O)CC3,geom_drugs,True,batch5,-6.751420497894287,0.2800892889499664,2.710602045059204,3.98865008354187,2.284856081008911,0.8689318895339966,1.0,1.0,0.7368420958518982,1.0,1.8684800863265991,0.0,0.0,1.8511165380477903,0.4495832920074463,0.0,0.8124915957450867,0.0,0.0,10.0,22.0,3.0,2.0,0.0,0.1714530885219574,-6.751420497894287
NNOXETWBPUKXET-UHFFFAOYSA-N,NNOXETWBPUKXET,N#Cc1c(N)nc2c(c1-c1ccc(Br)s1)CCCC2,geom_drugs,True,batch5,-4.164180278778076,0.2471255958080291,4.509755611419678,4.548803806304932,0.752780556678772,0.8863369226455688,0.8591373562812805,0.7976417541503906,0.4736842215061188,0.0,2.14678955078125,0.0,0.0,7.5245771408081055,0.1370779573917389,0.0,0.4754270911216736,0.0,0.0,3.0,16.0,1.0,1.0,0.0149999996647238,0.234036237001419,-4.164180278778076
NNPJGVWZZYRALN-UHFFFAOYSA-N,NNPJGVWZZYRALN,CCN(Cc1ccncc1)C(=S)Nc1ccccc1,geom_drugs,True,batch5,-4.90394926071167,0.2723135352134704,2.656553268432617,1.6289818286895752,1.6433186531066897,0.9141505360603333,1.0,0.949233889579773,0.6842105388641357,0.0,2.304182529449463,0.0,0.0,2.5145437717437744,0.7310140132904053,0.0,0.249808058142662,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1248920112848281,-4.90394926071167
NNQSSUNKDHQBMH-UHFFFAOYSA-N,NNQSSUNKDHQBMH,CC(C)c1nc2sc3c(=O)[nH]cnc3c2c2c1CCC2,geom_drugs,True,batch5,-4.393551826477051,0.2633809745311737,3.2962870597839355,2.509537935256958,2.0031814575195312,0.8851039409637451,0.9221174716949464,0.5682191252708435,0.6000000238418579,0.0,2.17104172706604,0.0,0.0,1.8095405101776123,0.2153846621513366,0.0,0.5604124069213867,0.0,0.0,2.0,9.0,4.0,1.0,0.0,0.2032195180654525,-4.393551826477051
NNRCABOYOAKUFB-UHFFFAOYSA-N,NNRCABOYOAKUFB,Cc1noc(N)c1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch5,-5.809903621673584,0.3793199062347412,2.769366502761841,3.163735628128052,1.3320752382278442,0.7105662822723389,0.9875917434692384,0.8442438840866089,0.7058823704719543,2.0,1.8271900415420532,0.0,0.0,4.035017013549805,0.3603400290012359,0.0,0.1874682903289795,0.0,0.0,6.0,15.0,2.0,3.0,0.1410000026226043,0.1552444845438003,-5.809903621673584
NNTIHXDYGVQYTC-UHFFFAOYSA-N,NNTIHXDYGVQYTC,CC(NC(=O)c1cc(Br)ccc1Cl)c1ccccc1,geom_drugs,True,batch5,-5.4636640548706055,0.2583141922950744,4.513184070587158,3.399858236312866,-0.1488580852746963,0.914781391620636,0.984786093235016,0.8973469734191895,0.5263158082962036,1.0,1.9912253618240356,0.0,0.0,4.907583713531494,0.4884317517280578,0.0,0.4009726345539093,0.0,0.0,8.0,18.0,1.0,1.0,0.0,0.1653601974248886,-5.4636640548706055
NNWBZHAGIWEGPU-VBKFSLOCSA-N,NNWBZHAGIWEGPU,C/C(=N/NC(=O)Cc1ccccc1)c1ccc(C)s1,geom_drugs,True,batch5,-5.240024566650391,0.2763651311397552,1.674424409866333,2.7987585067749023,2.9965481758117676,0.9019641280174256,1.0,1.0,0.7894737124443054,0.0,2.309298038482666,0.0,0.0,2.1813888549804688,0.0242114514112472,0.0,0.7428420782089233,0.0,0.0,3.0,21.0,3.0,0.0,0.0,0.2162290215492248,-5.240024566650391
NOBILKXGNDGUGK-UHFFFAOYSA-N,NOBILKXGNDGUGK,O=C1CC(C(=O)Nc2ccccc2)C2(CCCC2)O1,geom_drugs,True,batch5,-5.397948265075684,0.234785571694374,3.9471428394317623,5.050485610961914,2.3585052490234375,0.8581218719482422,0.7893974184989929,0.6460495591163635,0.4736842215061188,1.0,1.916585922241211,0.0,0.0043019540607929,6.2609782218933105,0.4101542234420776,0.0447667650878429,0.922278881072998,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.1604600250720977,-5.397948265075684
NOIISULKBZHFTG-UHFFFAOYSA-N,NOIISULKBZHFTG,Cc1occc1C(=O)NCCc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.353513240814209,0.3049465715885162,2.2904481887817383,3.7801051139831543,2.4300835132598877,0.8411182761192322,1.0,0.94516521692276,0.7222222089767456,0.0,2.2053492069244385,0.0,0.0,1.7586705684661863,0.4012011289596557,0.0,0.4803770780563354,0.0,0.0,8.0,18.0,3.0,2.0,0.0,0.1300756782293319,-5.353513240814209
NOJNAJJRIVJHQE-UHFFFAOYSA-N,NOJNAJJRIVJHQE,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)NC2(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,-4.6029253005981445,0.2557407319545746,4.484836578369141,3.601978302001953,1.30627703666687,1.1548386812210083,1.0,0.8949147462844849,0.4482758641242981,0.0,2.2073564529418945,0.0,0.012282065115869,4.775505065917969,0.6976976990699768,0.02284412458539,0.6533517241477966,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.5758609175682068,-4.6029253005981445
NOKOBQGXUQIIOX-RVDMUPIBSA-N,NOKOBQGXUQIIOX,CN1/C(=C/C(=S)NC(=O)C2CCC2)C(C)(C)c2ccccc21,geom_drugs,True,batch5,-6.820233345031738,0.2513579428195953,2.0013427734375,1.4661625623703003,3.0801801681518555,1.0739785432815552,1.0,1.0,0.7272727489471436,0.0,2.1623265743255615,0.0,0.0,4.61665678024292,0.7241753935813904,0.0,0.0299167390912771,1.0,0.9669928550720216,18.0,27.0,2.0,2.0,0.0,0.2215512841939926,-6.820233345031738
NOPKPPIKSUUGKJ-UHFFFAOYSA-O,NOPKPPIKSUUGKJ,CN1CCC([NH+](C)c2ncnc3ccc(Br)cc23)CC1,geom_drugs,True,batch5,-5.107151031494141,0.3047263622283935,0.3944388926029205,1.6325422525405884,3.405806541442871,0.9718422889709472,1.0,1.0,0.8999999761581421,1.0,2.081998825073242,0.0,0.1232581660151481,3.7767367362976074,0.4899741113185882,0.1339460909366607,0.5075498819351196,0.0,0.0,13.0,26.0,4.0,2.0,0.0,0.2047042250633239,-5.107151031494141
NOQNUDCLYPRHDN-DHDCSXOGSA-N,NOQNUDCLYPRHDN,COc1ccc(Br)cc1/C=C1\Oc2ccccc2NC1=O,geom_drugs,True,batch5,-4.811506271362305,0.2366769462823867,4.339727401733398,4.236438274383545,0.4883893132209778,0.9257060885429382,0.9109774231910706,0.7676295638084412,0.523809552192688,1.0,1.8782331943511963,0.0,0.0,5.431793212890625,0.0947101190686225,0.0,0.7656700015068054,0.0,0.0,6.0,13.0,2.0,2.0,0.0,0.1182969957590103,-4.811506271362305
NOQRQTTZZORCTQ-UHFFFAOYSA-N,NOQRQTTZZORCTQ,CN1CCN(c2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)CC1,geom_drugs,True,batch5,-5.397363662719727,0.2529086470603943,3.715676307678222,2.8091940879821777,1.0185338258743286,1.1423943042755127,1.0,0.9168045520782472,0.5199999809265137,0.0,2.2592785358428955,0.0,0.0058201267383992,6.7402567863464355,0.4947109222412109,0.1335768401622772,0.9002838134765625,0.0,0.0,6.0,14.0,2.0,2.0,0.0,0.1884514540433883,-5.397363662719727
NOXNIJGWSZNHID-UHFFFAOYSA-N,NOXNIJGWSZNHID,S=C(NCc1ccncc1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch5,-5.561768531799316,0.2763651311397552,2.646467685699463,2.960470676422119,1.599278450012207,0.9019641280174256,1.0,0.8454599976539612,0.6842105388641357,0.0,2.2540342807769775,0.0,0.0,3.3020734786987305,0.0,0.0,0.6050207018852234,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.186714231967926,-5.561768531799316
NOYBSQMFVVVWJZ-UHFFFAOYSA-N,NOYBSQMFVVVWJZ,Cc1cc(C)c(OCCCn2ccnc2)c(C)c1,geom_drugs,True,batch5,-5.7476420402526855,0.302441656589508,1.1274292469024658,2.682839870452881,2.843758344650269,0.8817490935325623,1.0,1.0,0.8888888955116272,1.0,2.0209646224975586,0.0,0.0626044273376464,5.318039417266846,0.3829452395439148,0.1921658366918563,0.9946669936180116,0.0,0.0,6.0,28.0,3.0,1.0,0.0,0.1674961000680923,-5.7476420402526855
NPBJOTYNAIDZFU-UHFFFAOYSA-N,NPBJOTYNAIDZFU,CC(C)N=C(Nc1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch5,-4.610830307006836,0.2912395894527435,3.1877918243408203,4.215664863586426,2.225991725921631,0.9042294025421144,0.9563053250312804,0.7814270853996277,0.5789473652839661,0.0,2.287572145462036,0.0,0.0590900219976902,4.146365642547607,0.0,0.1478371322154998,0.273808091878891,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.1502799838781356,-4.610830307006836
NPIJXUGEZHABCE-UHFFFAOYSA-N,NPIJXUGEZHABCE,COc1ccc(C2c3sc(=O)[nH]c3SC3C4CCC(C4)C23)cc1,geom_drugs,True,batch5,-4.340370178222656,0.2087330371141433,4.844992160797119,4.7414870262146,0.5188700556755066,1.0599570274353027,0.8276069760322571,0.7716982960700989,0.3913043439388275,0.0,2.2450225353240967,0.0,3.260456651332788e-05,8.408390998840332,0.0379445515573024,0.0574938543140888,0.7623522877693176,0.0,0.0,7.0,15.0,1.0,1.0,0.0,0.1392726898193359,-4.340370178222656
NPOOPJOEQAWGNZ-UHFFFAOYSA-N,NPOOPJOEQAWGNZ,CCC(C)Nc1nc2ccccc2n2c(C)nnc12,geom_drugs,True,batch5,-3.9218714237213135,0.2209559977054596,5.019340991973877,5.095211029052734,0.7062466740608215,0.8627097010612488,0.751234769821167,0.6022999882698059,0.3684210479259491,1.0,1.953576683998108,0.0,0.0,6.153387546539307,0.141946941614151,0.0,0.3808187842369079,0.0,0.0,2.0,14.0,2.0,0.0,0.0,0.156827375292778,-3.9218714237213135
NQBHBUSATGVQBF-RGIROJJOSA-N,NQBHBUSATGVQBF,COc1ccc2[nH]c3c(c2c1)[C@@H]1CCN2C(=O)CCC[C@H](C3)[C@H]12,geom_drugs,True,batch5,-6.319415092468262,0.2432892620563507,4.012063980102539,5.043869972229004,2.4294731616973877,1.0299354791641235,1.0,0.94516521692276,0.52173912525177,1.0,1.747019648551941,0.0,0.0,8.966296195983887,0.0,0.0,0.3552645444869995,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1534221917390823,-6.319415092468262
NQHFHFYENWVAMG-UHFFFAOYSA-N,NQHFHFYENWVAMG,O=C(Nc1ccc(Cl)cc1)Nc1cnccn1,geom_drugs,True,batch5,-5.16094446182251,0.3860843181610107,2.5900871753692627,3.5698912143707275,1.7887383699417114,0.7351111173629761,0.973884344100952,0.6201061010360718,0.7058823704719543,1.0,2.0241758823394775,0.0,0.0429040156304836,3.430377721786499,0.390760064125061,0.0434770807623863,0.5225832462310791,0.0,0.0,3.0,11.0,5.0,1.0,0.1151666641235351,0.17486272752285,-5.16094446182251
NQMHQXOMABYIMU-UHFFFAOYSA-N,NQMHQXOMABYIMU,Cn1ncc(Br)c1C(=O)NC1CCCCCCC1,geom_drugs,True,batch5,-5.580478191375732,0.2629091739654541,2.912189483642578,2.258711099624634,1.6082820892333984,0.9122580885887146,1.0,1.0,0.6666666865348816,1.0,1.827161431312561,0.0,0.0,2.9331908226013184,0.6536855697631836,0.0,0.628572940826416,1.0,0.3998155295848846,13.0,25.0,2.0,1.0,0.0,0.1434142887592315,-5.580478191375732
NQNOEHOFWWCDBY-UHFFFAOYSA-N,NQNOEHOFWWCDBY,O=S(=O)(NN=C1CCCCC1)c1ccccc1,geom_drugs,True,batch5,-4.858532428741455,0.3215436041355133,3.041127443313598,4.158435344696045,2.211055278778076,0.8150824308395386,1.0,0.8754721879959106,0.6470588445663452,0.0,2.6596672534942627,0.0,0.0,5.228386878967285,0.2785115540027618,0.0,0.8664082884788513,0.0,0.0,5.0,19.0,2.0,0.0,0.0,0.1327664703130722,-4.858532428741455
NQQHRVRQXJDWRF-UHFFFAOYSA-N,NQQHRVRQXJDWRF,COC(=O)c1ccc(N2CCCCC2)c(N)c1,geom_drugs,True,batch5,-5.808988094329834,0.3379794955253601,0.8406567573547363,2.364729404449463,3.171940565109253,0.8074265122413635,1.0,1.0,0.8823529481887817,0.0,2.282745599746704,0.0,0.0246751569211483,4.807283878326416,0.3052508234977722,0.0470700711011886,0.7326154708862305,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1505568921566009,-5.808988094329834
NQYBRPGFHNSPPI-UHFFFAOYSA-N,NQYBRPGFHNSPPI,CC(C)c1ccc(Nc2ncccc2C#N)cc1,geom_drugs,True,batch5,-6.480111122131348,0.3115170896053314,0.6253684163093567,2.1062490940093994,3.131533145904541,0.8303369283676147,1.0,1.0,1.0,0.0,2.3096017837524414,0.0,0.0,3.5837957859039307,0.1104219928383827,0.0,0.3646178841590881,0.0,0.0,7.0,25.0,3.0,1.0,0.0,0.1592672616243362,-6.480111122131348
NRCPSSPRJLREJB-UHFFFAOYSA-O,NRCPSSPRJLREJB,C1CCN(CCC[NH2+]C2C3CC4CC(C3)CC2C4)C1,geom_drugs,True,batch5,-7.11703634262085,0.2695541381835937,2.076709747314453,3.227909564971924,2.993528127670288,0.9995412230491638,1.0,1.0,0.7368420958518982,0.0,2.3138349056243896,0.0,0.030653977766633,4.7241597175598145,0.1661732792854309,0.1095822304487228,0.6317964792251587,0.0,0.0,10.0,35.0,1.0,1.0,0.0,0.2284867614507675,-7.11703634262085
NRVFVAJZWDWQBR-UHFFFAOYSA-N,NRVFVAJZWDWQBR,Cc1nc2ccccn2c1C(=O)NC1CCCCC1,geom_drugs,True,batch5,-4.738659858703613,0.2768113613128662,4.056245803833008,5.2647504806518555,2.443565607070923,0.8822365403175354,0.9710017442703248,0.8276538848876953,0.4736842215061188,0.0,2.157263994216919,0.0,0.0,4.93369722366333,0.0,0.0,0.653640627861023,0.0,0.0,3.0,19.0,2.0,0.0,0.0,0.1437832564115524,-4.738659858703613
NRXNKJWPMZJDCX-UHFFFAOYSA-N,NRXNKJWPMZJDCX,O=C(NCc1cccnc1)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-5.656026363372803,0.3159190714359283,1.4716734886169434,2.9969773292541504,2.5191898345947266,0.8234838843345642,1.0,1.0,0.8888888955116272,0.0,2.3211915493011475,0.0,0.0,3.327401638031006,0.0,0.0,0.6229369640350342,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.1277043670415878,-5.656026363372803
NSPIPUVWRULIQE-UHFFFAOYSA-N,NSPIPUVWRULIQE,Cc1cc(C)c2c(CC(=O)NC(C)C)coc2c1,geom_drugs,True,batch5,-6.125214576721191,0.28080815076828,1.2851136922836304,1.3320684432983398,2.360130548477173,0.8674408793449402,1.0,1.0,0.8333333134651184,1.0,1.8110337257385256,0.0,0.0,3.030242919921875,0.5981301665306091,0.0,0.6051610112190247,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1502701938152313,-6.125214576721191
NSPRWLFSLQVCCC-UHFFFAOYSA-N,NSPRWLFSLQVCCC,COc1ccc(Cl)cc1NC(=S)Nc1ccccc1C,geom_drugs,True,batch5,-5.67103385925293,0.2530244886875152,2.622028112411499,3.8231163024902344,2.6253528594970703,0.950594961643219,1.0,0.9192217588424684,0.699999988079071,1.0,1.948020815849304,0.0,0.0,3.3947198390960693,0.0,0.0,0.2671810984611511,0.0,0.0,6.0,17.0,3.0,3.0,0.0,0.2321037948131561,-5.67103385925293
NSVUJDXSGNZKSL-UHFFFAOYSA-N,NSVUJDXSGNZKSL,CCc1ccc(Oc2cc(C)nc(N)n2)cc1,geom_drugs,True,batch5,-5.887118816375732,0.3371160626411438,1.7875876426696775,3.3056130409240723,2.2973504066467285,0.7803010940551758,1.0,1.0,0.8235294222831726,1.0,2.069242238998413,0.0,0.0,4.104071140289307,0.3090092539787292,0.0,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0085833333432674,0.1446675807237625,-5.887118816375732
NSWYABDOFOPLSA-YFHOEESVSA-N,NSWYABDOFOPLSA,Cc1cc(Br)c2c(c1)/C(=C/C(=O)c1cccs1)C(=O)N2,geom_drugs,True,batch5,-7.171097755432129,0.2663448452949524,2.0620768070220947,3.299859046936035,2.244007110595703,0.9020215272903442,1.0,0.9410965442657472,0.75,1.0,1.8911056518554688,0.0,0.0,3.5573599338531494,0.3613044619560241,0.0,1.0,0.0,0.0,1.0,16.0,3.0,1.0,0.0,0.7803470492362976,-7.171097755432129
NSXGXICKDFXTCL-UHFFFAOYSA-N,NSXGXICKDFXTCL,O=C(NCc1ccccn1)c1cc(Br)ccc1Cl,geom_drugs,True,batch5,-5.8735246658325195,0.3061020076274872,0.4392976760864258,1.9782054424285889,3.029362678527832,0.8391684293746948,1.0,1.0,0.9444444179534912,0.0,2.26395034790039,0.0,0.0,1.6501963138580322,0.4002233743667602,0.0,0.7411097288131714,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.1346062421798706,-5.8735246658325195
NSXKYUJNYQTJLA-UHFFFAOYSA-N,NSXKYUJNYQTJLA,O=S(=O)(Nc1ccc(C(F)(F)F)cn1)c1ccccc1,geom_drugs,True,batch5,-5.426285743713379,0.2619495391845703,3.537635564804077,3.427114963531494,0.9739370942115784,0.8242867588996887,0.8213481903076172,0.6724134087562561,0.550000011920929,1.0,1.9118019342422483,0.0,0.0027065714821219,0.8738391995429993,0.8660041689872742,0.0104692112654447,1.0,0.0,0.0,6.0,12.0,2.0,0.0,0.0,0.4079956114292145,-5.426285743713379
NTONURKZJLUFAV-UHFFFAOYSA-N,NTONURKZJLUFAV,Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(C)c1,geom_drugs,True,batch5,-5.776552200317383,0.2580509781837463,2.4738190174102783,2.9097049236297607,1.7364741563796997,0.980215072631836,1.0,1.0,0.699999988079071,0.0,2.1369028091430664,0.0,0.0,3.089608669281006,0.5434706807136536,0.0,0.7606351971626282,0.0,0.0,11.0,21.0,2.0,2.0,0.0,0.1913657784461975,-5.776552200317383
NTQGEZJOMVFLMK-UHFFFAOYSA-N,NTQGEZJOMVFLMK,CC1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccc(F)cc1,geom_drugs,True,batch5,-5.887120246887207,0.2730848491191864,4.782886505126953,5.12765645980835,1.1043190956115725,1.290064573287964,1.0,0.9970521926879884,0.3928571343421936,1.0,1.74049973487854,0.0,0.0735106393694877,3.7559621334075928,0.5438889861106873,0.0794162973761558,1.0,0.0,0.0,6.0,20.0,1.0,2.0,0.0,0.1790362298488617,-5.887120246887207
NTSCNXBLLONPBI-UHFFFAOYSA-N,NTSCNXBLLONPBI,Cc1ccc2c(c1)C(N1CCCC1=O)CC(c1ccco1)N2,geom_drugs,True,batch5,-4.766136169433594,0.1999347805976867,4.490269184112549,5.299077987670898,1.8192914724349976,0.9963010549545288,0.8153408765792847,0.6719930768013,0.409090906381607,1.0,2.0841972827911377,0.0,0.0,7.788231372833252,0.0,0.0,0.5443373322486877,0.0,0.0,2.0,13.0,2.0,2.0,0.0,0.1351908445358276,-4.766136169433594
NTXCIUMEAPDNGT-UHFFFAOYSA-N,NTXCIUMEAPDNGT,COc1ccc(Br)cc1CNC(C)c1ccccc1,geom_drugs,True,batch5,-5.0892863273620605,0.3204488158226013,1.9994877576828003,3.374191999435425,2.4740102291107178,0.9441433548927308,1.0,1.0,0.7368420958518982,0.0,2.1116182804107666,0.0,0.1245782375335693,3.1359312534332275,0.572753369808197,0.1247061416506767,0.8773823380470276,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.1350266933441162,-5.0892863273620605
NUAPAFWITLIDKD-UHFFFAOYSA-N,NUAPAFWITLIDKD,O=C(NCc1ccc(F)cc1)c1cnc(Cl)c(Cl)c1,geom_drugs,True,batch5,-5.72210168838501,0.3035561740398407,1.197495937347412,1.189000964164734,3.064444780349731,0.8434982299804688,1.0,1.0,0.7894737124443054,0.0,2.2081360816955566,0.0,0.0,2.0462582111358643,0.3049553334712982,0.0,1.0,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1592021137475967,-5.72210168838501
NUCFXYOLUINTLJ-UHFFFAOYSA-N,NUCFXYOLUINTLJ,Cc1ccc(C)c(NS(=O)(=O)c2ccccc2C)c1,geom_drugs,True,batch5,-4.518939971923828,0.2221095860004425,4.787256240844727,5.098886013031006,1.6761105060577393,0.9023942947387696,0.8235852122306824,0.8235852122306824,0.4210526347160339,1.0,1.9471075534820557,0.0,0.0,6.961311340332031,0.1286311447620391,0.0,0.9896990060806274,0.0,0.0,4.0,17.0,0.0,0.0,0.0,0.2119735926389694,-4.518939971923828
NUIYXMJAIHXYMY-UHFFFAOYSA-N,NUIYXMJAIHXYMY,CCSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1,geom_drugs,True,batch5,-5.694509029388428,0.2745088040828705,3.612922191619873,4.567464351654053,2.129074811935425,0.8713405132293701,0.9822487831115724,0.7457547783851624,0.6111111044883728,1.0,2.023176670074463,0.0,0.0,4.3687825202941895,0.5258145332336426,0.0,0.778551459312439,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1790724843740463,-5.694509029388428
NUKBIQFQZZBDSU-VGOFMYFVSA-N,NUKBIQFQZZBDSU,O=C(N/N=C/c1ccoc1)c1ccc(Br)cc1,geom_drugs,True,batch5,-4.8844428062438965,0.3614318072795868,0.5201560258865356,2.0735132694244385,3.3466529846191406,0.7622365355491638,1.0,1.0,0.8823529481887817,0.0,2.339288234710694,0.0,0.0,3.057906150817871,0.0,0.0,0.5364922881126404,0.0,0.0,0.0,17.0,3.0,0.0,0.0,0.1512591242790222,-4.8844428062438965
NUXMTIQMQARQAV-UHFFFAOYSA-N,NUXMTIQMQARQAV,CCOC(=O)c1sc2nc(C)cc(C)c2c1N,geom_drugs,True,batch5,-5.0820465087890625,0.3496341407299042,1.3786581754684448,2.727616786956787,3.019889116287231,0.7907383441925049,1.0,0.9670400023460388,0.9411764740943908,0.0,2.132708787918091,0.0,0.0233916565775871,1.527907371520996,0.5339946150779724,0.0470566824078559,1.0,0.0,0.0,7.0,16.0,4.0,2.0,0.0868333354592323,0.1828191727399826,-5.0820465087890625
NVEFNEMJUBGMAG-UHFFFAOYSA-N,NVEFNEMJUBGMAG,O=C(Nc1cccc(Cl)c1)Nc1ccc(Cl)cn1,geom_drugs,True,batch5,-5.445246696472168,0.338422954082489,2.1945478916168213,3.301051378250122,1.8997113704681396,0.8040716648101807,1.0,0.7814270853996277,0.7222222089767456,1.0,2.024221420288086,0.0,0.0425607673823833,3.432535409927368,0.3913728594779968,0.0431400202214717,0.5251822471618652,0.0,0.0,4.0,13.0,4.0,1.0,0.0,0.1919606626033783,-5.445246696472168
NVHBUVISLQXQMY-UHFFFAOYSA-N,NVHBUVISLQXQMY,O=C(NCCCl)C1Cc2c(ccc3ccccc23)O1,geom_drugs,True,batch5,-5.159377574920654,0.2945638597011566,3.0949151515960693,3.5102334022521973,1.4757148027420044,0.85992830991745,1.0,0.9589627385139464,0.6842105388641357,0.0,2.386110544204712,0.0,0.0,3.0973527431488037,0.0,0.0,0.4727207124233246,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1900312155485153,-5.159377574920654
NVQPCTZTCWXYIH-UHFFFAOYSA-N,NVQPCTZTCWXYIH,O=C(Cc1ccccc1)NCCc1cnc[nH]1,geom_drugs,True,batch5,-5.4685378074646,0.4114848971366882,0.3735427558422088,1.882818579673767,3.380927085876465,0.7837706208229065,1.0,1.0,0.8823529481887817,0.0,2.353628396987915,0.0,0.1490155607461929,4.164051055908203,0.4154746532440185,0.1879920065402984,0.5569930076599121,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.0682853981852531,-5.4685378074646
NWEWSQWKNMSBOP-UHFFFAOYSA-N,NWEWSQWKNMSBOP,NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)o1,geom_drugs,True,batch5,-7.7479352951049805,0.302679032087326,2.252002954483032,1.457170009613037,2.365911960601806,0.82850182056427,1.0,1.0,0.8333333134651184,1.0,1.9042234420776367,0.0,0.0,5.007365703582764,0.804061233997345,0.0,0.4061075448989868,1.0,0.2889719605445862,11.0,30.0,1.0,2.0,0.0,0.1237848177552223,-7.7479352951049805
NWEXIGUAYWAIQZ-UHFFFAOYSA-N,NWEXIGUAYWAIQZ,O=C(NC(=S)N1CCCc2ccccc21)c1ccc(Cl)cc1,geom_drugs,True,batch5,-4.485606670379639,0.2257118374109268,4.272708892822266,2.8080501556396484,-0.1530170291662216,1.0129892826080322,0.9247748851776124,0.7814270853996277,0.5,1.0,2.092296838760376,0.0,0.0,3.6479592323303223,0.4109789431095123,0.0,0.7498258948326111,0.0,0.0,11.0,13.0,2.0,1.0,0.0,0.1437341719865799,-4.485606670379639
NWKXPGXWHRGJTE-UHFFFAOYSA-N,NWKXPGXWHRGJTE,COCc1cc(=O)n2[nH]c(C(C)(C)C)cc2n1,geom_drugs,True,batch5,-5.9696197509765625,0.332999438047409,0.5301308631896973,2.213655710220337,3.0501651763916016,0.798939049243927,1.0,1.0,1.0,0.0,2.330153703689575,0.0,0.0,2.19765567779541,0.0755271762609481,0.0,0.7247876524925232,0.0,0.0,5.0,22.0,5.0,2.0,0.0,0.1309771835803985,-5.9696197509765625
NWLIAQQWXIUFIE-UHFFFAOYSA-N,NWLIAQQWXIUFIE,CCSc1ccccc1C(=O)Nc1nncs1,geom_drugs,True,batch5,-4.0605363845825195,0.2578751146793365,3.5127077102661133,2.4905765056610107,1.4768929481506348,0.7946379780769348,0.7267757654190063,0.3728773891925812,0.529411792755127,1.0,2.029778480529785,0.0,0.0,2.4041082859039307,0.6673805713653564,0.0,0.3180077970027923,1.0,0.956574559211731,4.0,7.0,4.0,0.0,0.0,0.1696622967720031,-4.0605363845825195
NWNSUYZVJCPTKO-UHFFFAOYSA-N,NWNSUYZVJCPTKO,O=C1CC(c2ccccc2F)c2c(c3ccccc3[nH]c2=O)O1,geom_drugs,True,batch5,-5.042757987976074,0.2383382469415664,5.147258758544922,5.859433174133301,1.8493218421936035,0.9292329549789428,0.9109774231910706,0.7676295638084412,0.47826087474823,1.0,1.724257469177246,0.0,0.0057968911714851,6.055480480194092,0.354721188545227,0.0445122234523296,0.5609118938446045,0.0,0.0,1.0,12.0,2.0,2.0,0.0,0.2346158325672149,-5.042757987976074
NWXRYDNKTVYDSZ-UHFFFAOYSA-N,NWXRYDNKTVYDSZ,CC(C)CC(=O)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch5,-5.510483741760254,0.3322643637657165,1.444432020187378,2.694653272628784,3.1917924880981445,0.799942672252655,1.0,0.8454599976539612,0.7647058963775635,0.0,2.122396469116211,0.0,0.0,2.956691026687622,0.5326582789421082,0.0,0.7933271527290344,0.0,0.0,1.0,16.0,4.0,2.0,0.0,0.1551896631717682,-5.510483741760254
NXEXJDFVTZWVIM-UHFFFAOYSA-N,NXEXJDFVTZWVIM,COc1ccc(NC(=O)N2CCc3ccccc32)cc1,geom_drugs,True,batch5,-5.539697170257568,0.292080283164978,2.9589059352874756,3.955723762512207,2.7352750301361084,0.8857347965240479,1.0,0.8973469734191895,0.6000000238418579,0.0,2.2427282333374023,0.0,0.0210900474339723,3.483790636062622,0.0,0.0430379696190357,0.6545765995979309,0.0,0.0,7.0,17.0,3.0,0.0,0.0,0.2680175304412842,-5.539697170257568
NXIDBHKWPOTQRS-UHFFFAOYSA-N,NXIDBHKWPOTQRS,CCN1CCS/C1=C/C=C/C1=[N+](CC)CCS1,geom_drugs,True,batch5,-5.478983402252197,0.2712269127368927,1.7978649139404297,3.015453815460205,2.7348811626434326,0.9177060723304749,1.0,1.0,0.8235294222831726,0.0,2.211266279220581,0.0,0.0,1.0063185691833496,0.8545922636985779,0.0,1.0,0.0,0.0,6.0,26.0,2.0,1.0,0.0,0.2544097602367401,-5.478983402252197
NXRQNMNZSKSLEE-UHFFFAOYSA-O,NXRQNMNZSKSLEE,COc1ccc([NH2+]CCc2ccccn2)cc1,geom_drugs,True,batch5,-5.072032451629639,0.3316365778446197,1.8210391998291016,3.116039276123047,2.283233165740967,0.8008028864860535,1.0,1.0,0.8235294222831726,0.0,2.2426486015319824,0.0,0.0,2.0231738090515137,0.830550491809845,0.0,1.0,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.0873152464628219,-5.072032451629639
NXTQGQURDPDRAY-UHFFFAOYSA-N,NXTQGQURDPDRAY,Cc1ccsc1C(=O)Nc1n[nH]c(C(F)(F)F)n1,geom_drugs,True,batch5,-4.239799499511719,0.3516954481601715,2.431831121444702,3.221468448638916,1.7609161138534546,0.7285161018371582,0.8486559987068176,0.5208212733268738,0.7222222089767456,0.0,2.35593581199646,0.0,0.002164036501199,0.5599897503852844,0.9473004937171936,0.012359051965177,1.0,0.0,0.0,3.0,7.0,5.0,3.0,0.1778333336114883,0.1656214296817779,-4.239799499511719
NYAZLGCEBGXYEJ-UHFFFAOYSA-N,NYAZLGCEBGXYEJ,O=C(Nc1ccc(Br)cc1)Nc1ccccc1Cl,geom_drugs,True,batch5,-5.789889812469482,0.3177536725997925,2.2029922008514404,3.655827045440674,2.233811616897583,0.8355842232704163,1.0,0.8811323046684265,0.7222222089767456,0.0,2.2241098880767822,0.0,0.0210880246013402,3.535486221313477,0.0,0.04337964579463,0.4912242591381073,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.1487440168857574,-5.789889812469482
NYCKWDHUTVXDKA-UHFFFAOYSA-N,NYCKWDHUTVXDKA,Cc1ccc(CC(=O)Nc2cc(C)ccn2)cc1,geom_drugs,True,batch5,-5.2959723472595215,0.2992661893367767,2.4287517070770264,1.1761689186096191,1.8125343322753904,0.8339498043060303,1.0,0.9711086750030518,0.7222222089767456,1.0,2.015981912612915,0.0,0.0,1.8822017908096311,0.6949828863143921,0.0,1.0,1.0,0.338467925786972,9.0,19.0,3.0,1.0,0.0,0.151243969798088,-5.2959723472595215
NYLBXJXLAMHKSG-UHFFFAOYSA-N,NYLBXJXLAMHKSG,Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCCC1,geom_drugs,True,batch5,-5.2667236328125,0.2160771489143371,4.530085563659668,4.414017200469971,0.8974908590316772,1.013763427734375,0.8810122013092041,0.7935730814933777,0.4545454680919647,1.0,1.6620256900787354,0.0,0.0030440334230661,6.676390647888184,0.244408294558525,0.1249175369739532,0.4053548872470855,0.0,0.0,5.0,13.0,1.0,1.0,0.0,0.1317345201969146,-5.2667236328125
NYRFHDRKVSESPS-UHFFFAOYSA-N,NYRFHDRKVSESPS,O=C1CCC(C(=O)OCc2c(Cl)cccc2Cl)N1,geom_drugs,True,batch5,-6.64424991607666,0.3200598359107971,1.82113778591156,3.0990498065948486,2.7038724422454834,0.827469527721405,1.0,1.0,0.7777777910232544,1.0,1.9242477416992188,0.0,0.0371595174074173,4.045940399169922,0.3070670962333679,0.0444392748177051,0.6203394532203674,0.0,0.0,2.0,19.0,2.0,1.0,0.0,0.2052909880876541,-6.64424991607666
NYSBOWNMTHNWRD-LFIBNONCSA-N,NYSBOWNMTHNWRD,CN1CCN(c2c(/C=N/O)c3ccccc3n2C)CC1,geom_drugs,True,batch5,-5.428552150726318,0.3095273971557617,3.2296643257141113,4.257992267608643,2.119561672210694,0.9302365779876708,1.0,1.0,0.6499999761581421,2.0,1.9120261669158936,0.0,0.1373437643051147,3.5246965885162354,0.3175043165683746,0.1410118639469146,1.0,0.0,0.0,8.0,26.0,3.0,4.0,0.0,0.1996751427650451,-5.428552150726318
NYXGPFVVKMAXNO-VOTSOKGWSA-N,NYXGPFVVKMAXNO,Cc1ccc(/C=C/C(=O)NCc2ccco2)o1,geom_drugs,True,batch5,-4.497372627258301,0.319578617811203,3.68320631980896,4.802392482757568,3.1161599159240723,0.7606881856918335,0.8276069760322571,0.7716982960700989,0.529411792755127,0.0,2.101158380508423,0.0,0.0,5.681245803833008,0.1408344507217407,0.0,0.6150901317596436,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.1337369978427887,-4.497372627258301
NZGBMTZPRVTYDJ-UHFFFAOYSA-N,NZGBMTZPRVTYDJ,Cc1cc(O)c(C2(O)C(=O)Nc3ccccc32)cc1C,geom_drugs,True,batch5,-6.121316909790039,0.2251825779676437,4.319601535797119,3.856224536895752,2.2556989192962646,0.8703942894935608,0.8631591796875,0.6938678622245789,0.5,3.0,1.7074682712554932,0.0,0.0,5.388575553894043,0.3503967523574829,0.0,0.6112233400344849,1.0,0.9848572611808776,4.0,12.0,2.0,3.0,0.0796666666865348,0.2223997265100479,-6.121316909790039
NZWKOGWKHDUWSL-UHFFFAOYSA-O,NZWKOGWKHDUWSL,COc1ccccc1OCC#CC[NH+]1CCCC(C)C1,geom_drugs,True,batch5,-5.044217586517334,0.2845822274684906,2.391432285308838,3.408083200454712,2.4635326862335205,1.0015770196914673,1.0,1.0,0.699999988079071,0.0,2.2248852252960205,0.0,0.064505286514759,4.642457485198975,0.3778381049633026,0.1085182353854179,1.0,0.0,0.0,7.0,22.0,3.0,3.0,0.0,0.1712577193975448,-5.044217586517334
NZZOTUMBWBHBJT-UHFFFAOYSA-N,NZZOTUMBWBHBJT,Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCl,geom_drugs,True,batch5,-6.207206726074219,0.299833208322525,0.8347294926643372,1.2435606718063354,2.825165033340454,0.8330322504043579,1.0,1.0,0.8888888955116272,1.0,1.9862349033355713,0.0,0.0,3.4751908779144287,0.6506556868553162,0.0,0.2596217691898346,0.0,0.0,5.0,23.0,4.0,1.0,0.0,0.1390935331583023,-6.207206726074219
OAFQOAQWHGYQKY-QOKNQOGYSA-N,OAFQOAQWHGYQKY,CN1C[C@@H]2C[C@@H](c3cccn3-c3ccccn3)N3CCC[C@@]23C1=O,geom_drugs,True,batch5,-5.507495403289795,0.2715578079223633,3.92267632484436,4.687366962432861,1.5546588897705078,1.0748673677444458,1.0,1.0,0.5833333134651184,0.0,2.118308782577514,0.0,0.0449446141719818,4.459259986877441,0.0,0.1336216032505035,0.0635122433304786,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.1727691441774368,-5.507495403289795
OAJYHRXQFJZPDC-UHFFFAOYSA-N,OAJYHRXQFJZPDC,NNC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1,geom_drugs,True,batch5,-6.245124340057373,0.2956214845180511,3.936852216720581,4.202475070953369,1.769029140472412,0.7861218452453613,0.845880389213562,0.845880389213562,0.5789473652839661,1.0,1.8571765422821045,0.0,0.0034021434839814,1.057679295539856,0.7938128709793091,0.0107165602967143,1.0,0.0,0.0,3.0,15.0,0.0,0.0,0.0,0.4342416226863861,-6.245124340057373
OAMBORDIUDPGJA-UHFFFAOYSA-N,OAMBORDIUDPGJA,CSc1ccccc1C(=O)Nc1ccc(C)cc1C,geom_drugs,True,batch5,-5.356236934661865,0.2622332572937011,2.7736523151397705,4.0024213790893555,2.6045925617218018,0.9144086241722108,1.0,0.9970521926879884,0.6315789222717285,1.0,2.0071184635162354,0.0,0.0,4.366618633270264,0.0,0.0,0.7190591096878052,0.0,0.0,2.0,20.0,2.0,0.0,0.0,0.1229391247034072,-5.356236934661865
OASDVQSPONGSRY-UHFFFAOYSA-O,OASDVQSPONGSRY,C#CC1(OC(=O)c2ccccc2)CC(C)[NH+](C)CC1C,geom_drugs,True,batch5,-5.134190082550049,0.2897320985794067,3.3003222942352295,2.8284244537353516,2.26098895072937,0.976946234703064,1.0,0.9192217588424684,0.6000000238418579,0.0,2.230193614959717,0.0,0.0693908482789993,3.693846702575683,0.6240887641906738,0.0737533271312713,0.9056696891784668,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.1205996498465538,-5.134190082550049
OAWYBHWEPXYKHG-UHFFFAOYSA-O,OAWYBHWEPXYKHG,C[NH+](CCOc1ccccc1Cl)Cc1ccccc1,geom_drugs,True,batch5,-5.446172714233398,0.2793029546737671,2.522852659225464,3.932883977890014,2.2252838611602783,0.9409032464027404,1.0,1.0,0.6842105388641357,0.0,2.262387752532959,0.0,0.0315263122320175,4.966526985168457,0.0,0.1375688016414642,0.3525055050849914,0.0,0.0,3.0,23.0,2.0,1.0,0.0,0.1170522645115852,-5.446172714233398
OAXYBUOUIBRUFV-UHFFFAOYSA-N,OAXYBUOUIBRUFV,COc1cccc(CN=C2Nc3ccccc3CS2)c1,geom_drugs,True,batch5,-5.5558013916015625,0.2605060935020447,1.952179789543152,3.0488533973693848,3.0994534492492676,0.9201433658599854,1.0,1.0,0.699999988079071,1.0,1.887604832649231,0.0,0.0,2.739100217819214,0.6976079940795898,0.0,1.0,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.0752513781189918,-5.5558013916015625
OBAIJYPSOFGHNK-UHFFFAOYSA-N,OBAIJYPSOFGHNK,Cc1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1C,geom_drugs,True,batch5,-5.9820237159729,0.2516897916793823,3.1592319011688232,4.168033123016357,2.6252262592315674,1.0634838342666626,1.0,1.0,0.6363636255264282,0.0,2.27998685836792,0.0,0.0,1.696905255317688,0.4027577042579651,0.0,0.5932345986366272,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.2385561764240265,-5.9820237159729
OBDMRBLHXRKZJR-UHFFFAOYSA-N,OBDMRBLHXRKZJR,CC(NC(=O)c1cc2c(s1)CCCC2)C(C)(C)C,geom_drugs,True,batch5,-5.474455833435059,0.2653606832027435,2.7536420822143555,3.814562559127808,2.1330819129943848,0.9398422837257384,1.0,1.0,0.7222222089767456,0.0,2.2411701679229736,0.0,0.0,2.996786594390869,0.0,0.0,0.6923202276229858,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.1686757057905197,-5.474455833435059
OBNJGZAXFVDVJQ-UHFFFAOYSA-O,OBNJGZAXFVDVJQ,O=C(NCC[NH+]1CCCC1)c1cccc(Cl)c1,geom_drugs,True,batch5,-5.977777481079102,0.3368500769138336,0.5723563432693481,1.9795948266983032,3.3166871070861816,0.8369318842887878,1.0,1.0,0.8235294222831726,0.0,2.237570285797119,0.0,0.0653437748551368,3.99693751335144,0.0,0.153175875544548,1.0,0.0,0.0,2.0,22.0,3.0,2.0,0.0,0.1449387371540069,-5.977777481079102
OBPBKQGGSVBDGX-UHFFFAOYSA-N,OBPBKQGGSVBDGX,O=C1CCCC(O)=C1C=Nc1ccc(O)cc1,geom_drugs,True,batch5,-6.574753284454346,0.3615669906139374,1.8393428325653076,3.184684991836548,2.826718330383301,0.7496774196624756,1.0,1.0,0.8235294222831726,1.0,2.047571182250977,0.0,0.0,8.250676155090332,0.0,0.0,0.4218690991401672,0.0,0.0,5.0,18.0,3.0,1.0,0.1236250028014183,0.2884237170219421,-6.574753284454346
OBQWTLGQUGDWCT-UHFFFAOYSA-N,OBQWTLGQUGDWCT,O=[N+]([O-])c1ccc(Nc2ccc(F)cc2)nc1,geom_drugs,True,batch5,-5.581985950469971,0.4160088896751404,1.3771324157714844,2.8593497276306152,2.538620710372925,0.6915555596351624,1.0,1.0,0.8235294222831726,0.0,2.2724099159240723,0.0,0.0,4.29661226272583,0.4572135806083679,0.0,0.6276589632034302,0.0,0.0,3.0,18.0,2.0,1.0,0.0537333339452743,0.1388029158115387,-5.581985950469971
OCAVFHDYHRSBOH-UHFFFAOYSA-N,OCAVFHDYHRSBOH,Cn1ccnc1SC(C(=O)O)c1ccccc1,geom_drugs,True,batch5,-5.335611820220947,0.3888916373252868,0.3139181435108185,1.7756012678146362,3.2163589000701904,0.7784659266471863,1.0,1.0,1.0,1.0,1.6984323263168335,0.0,0.1118761077523231,2.700904369354248,0.5760335922241211,0.1190645992755889,0.2485635131597519,0.0,0.0,6.0,20.0,4.0,2.0,0.0,0.2018213123083114,-5.335611820220947
OCCRRKDKGQRRNF-UHFFFAOYSA-N,OCCRRKDKGQRRNF,CCN1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch5,-6.596314430236816,0.2769198715686798,0.7982646226882935,2.4542884826660156,3.0821516513824463,0.9672831296920776,1.0,1.0,0.8947368264198303,0.0,2.2480733394622803,0.0,0.0376436151564121,5.41882848739624,0.3503180742263794,0.1288905590772628,0.9427402019500732,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.140235498547554,-6.596314430236816
OCHGSVJYUVXWDJ-XNTDXEJSSA-N,OCHGSVJYUVXWDJ,O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1,geom_drugs,True,batch5,-3.899494409561157,0.3870719373226166,0.3019214570522308,1.5822255611419678,3.3278563022613525,0.7770322561264038,1.0,1.0,0.8333333134651184,0.0,2.3157694339752197,0.0,0.0831156969070434,3.6786484718322754,0.3047766089439392,0.0880152136087417,0.6206874847412109,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.2189054191112518,-3.899494409561157
OCISCTCUGCBINO-UHFFFAOYSA-N,OCISCTCUGCBINO,FC(F)Oc1ccccc1NC(=S)Nc1cccnc1,geom_drugs,True,batch5,-4.421731948852539,0.2520913779735565,4.8678789138793945,4.931107997894287,0.3778492212295532,0.8587526679039001,0.8647956252098083,0.7214478254318237,0.550000011920929,1.0,1.9354326725006104,0.0,0.0016013755230233,3.420557737350464,0.0,0.0032419390045106,0.6501058340072632,0.0,0.0,4.0,13.0,2.0,3.0,0.0,0.2028403878211975,-4.421731948852539
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ODKJBJQHYBADBK-MLGOLLRUSA-N,ODKJBJQHYBADBK,CNC(=S)N(C)[C@H]1c2c(ccc3ccccc23)OC[C@H]1CO,geom_drugs,True,batch5,-4.3694257736206055,0.2353102266788482,4.572242736816406,4.862793922424316,0.8533523082733154,1.025921106338501,0.9670400023460388,0.9670400023460388,0.5,1.0,1.921004056930542,0.0,0.0,7.701231479644775,0.3652800619602203,0.0,0.718059241771698,0.0,0.0,2.0,16.0,0.0,1.0,0.0,0.417745441198349,-4.3694257736206055
ODODUFCDFDQOGF-UHFFFAOYSA-N,ODODUFCDFDQOGF,NC(=O)c1ccccc1NC(=O)c1ccccc1F,geom_drugs,True,batch5,-6.688565731048584,0.3165077567100525,3.0924623012542725,3.680115222930908,1.6727378368377686,0.7947527170181274,0.9616482853889464,0.8183004260063171,0.6315789222717285,1.0,1.833532452583313,0.0,0.0,3.73449182510376,0.2910743951797485,0.0,0.8335712552070618,0.0,0.0,5.0,14.0,2.0,2.0,0.101583331823349,0.1589331477880478,-6.688565731048584
ODUJHISZPDTSJS-UHFFFAOYSA-N,ODUJHISZPDTSJS,Cc1ccc(SCC(=O)Nc2cccc(C)c2)cc1,geom_drugs,True,batch5,-5.306971073150635,0.27143394947052,1.7323347330093384,2.8353312015533447,2.6995270252227783,0.917017936706543,1.0,1.0,0.7894737124443054,0.0,2.2664403915405273,0.0,0.0,3.2557547092437744,0.4735544323921203,0.0,0.9107180833816528,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1836157888174057,-5.306971073150635
ODWNQLAGNJYMCV-UHFFFAOYSA-N,ODWNQLAGNJYMCV,CSc1ccccc1NC(=O)Nc1ccccc1Cl,geom_drugs,True,batch5,-5.613816261291504,0.2959739565849304,2.2162539958953857,3.422532558441162,2.015080213546753,0.8906093239784241,1.0,0.94516521692276,0.7368420958518982,0.0,2.116713285446167,0.0,0.0341258309781551,3.442656993865967,0.3970876932144165,0.0346318967640399,0.4610438346862793,0.0,0.0,7.0,18.0,3.0,2.0,0.0,0.194846048951149,-5.613816261291504
OECOHRVWINQQES-RIYZIHGNSA-N,OECOHRVWINQQES,O=C(N/N=C/C1CC2CCC1C2)c1ccco1,geom_drugs,True,batch5,-5.9308576583862305,0.3396348357200622,3.2212724685668945,4.243768215179443,3.040386199951172,0.7782078981399536,1.0,0.9014156460762024,0.5882353186607361,1.0,1.9812153577804563,0.0,0.0019681730773299,6.33650016784668,0.0,0.0460469275712966,0.5634196996688843,0.0,0.0,5.0,20.0,2.0,0.0,0.0,0.1578335464000702,-5.9308576583862305
OEEQSSXQNZFHJE-UHFFFAOYSA-N,OEEQSSXQNZFHJE,S=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1Cl,geom_drugs,True,batch5,-5.682003974914551,0.2726372480392456,2.848440408706665,4.00178337097168,2.0209484100341797,0.8856200575828552,1.0,0.8811323046684265,0.6499999761581421,1.0,2.090106248855591,0.0,0.0,8.928705215454102,0.2060500085353851,0.0,0.1246528029441833,0.0,0.0,1.0,15.0,2.0,2.0,0.0,0.1363716274499893,-5.682003974914551
OEGKRBXSCXXCAH-UHFFFAOYSA-N,OEGKRBXSCXXCAH,c1ccc(-c2csc(NC3CCCCC3)n2)cc1,geom_drugs,True,batch5,-5.780817985534668,0.278838962316513,2.5538086891174316,3.773605346679687,2.002507448196411,0.8715698719024658,1.0,0.8195165395736694,0.6666666865348816,1.0,1.8781810998916624,0.0,0.0,4.385607719421387,0.2065307199954986,0.0,0.791146993637085,0.0,0.0,6.0,14.0,2.0,1.0,0.0,0.1925611048936844,-5.780817985534668
OELCSXWFUBZJLT-UHFFFAOYSA-N,OELCSXWFUBZJLT,Cc1ccc(N2C(=O)C(CN(C)C)C2c2ccccc2)cc1,geom_drugs,True,batch5,-4.739553928375244,0.2523389458656311,4.121281147003174,4.824150085449219,1.8149605989456177,1.0475698709487915,1.0,0.8973469734191895,0.5,0.0,2.32887601852417,0.0,1.5089454791450407e-05,9.003609657287598,0.0,0.136983260512352,0.2316501289606094,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.1653747856616974,-4.739553928375244
OENUUNDXJJROEF-UHFFFAOYSA-N,OENUUNDXJJROEF,Cc1ccc(NC(=O)N2CCc3ccccc3C2)c(C)c1,geom_drugs,True,batch5,-6.031975269317627,0.2686139345169067,1.7909358739852903,3.2960004806518555,2.3490617275238037,0.9712975025177002,1.0,1.0,0.8571428656578064,0.0,2.2547953128814697,0.0,0.0206001009792089,2.786224842071533,0.0,0.0430019572377204,0.7076718211174011,0.0,0.0,4.0,24.0,3.0,1.0,0.0,0.1503123641014099,-6.031975269317627
OEODOCTWHVAGMW-VAWYXSNFSA-N,OEODOCTWHVAGMW,N#C/C(=C1/CCCCCN1)c1nc2ccccc2[nH]1,geom_drugs,True,batch5,-5.505565643310547,0.2715771794319153,4.230759143829346,4.3293962478637695,0.820731520652771,0.8546523451805115,0.9369677901268004,0.8495286703109741,0.4736842215061188,1.0,1.9516916275024416,0.0,0.0,3.5493059158325195,0.7376015782356262,0.0,1.0,0.0,0.0,5.0,18.0,1.0,2.0,0.018750000745058,0.1389419585466385,-5.505565643310547
OERILUXYVNYSEL-UHFFFAOYSA-N,OERILUXYVNYSEL,O=C(CSc1ccccc1)NC1CCCCCC1,geom_drugs,True,batch5,-5.7114949226379395,0.2709022760391235,1.533530831336975,2.80621600151062,3.0081233978271484,0.9187957048416138,1.0,1.0,0.7777777910232544,0.0,2.1898412704467773,0.0,0.0,3.0908379554748535,0.0,0.0,0.640174150466919,0.0,0.0,3.0,22.0,2.0,0.0,0.0,0.1418975591659546,-5.7114949226379395
OEWLPZUQTCOEMF-UHFFFAOYSA-N,OEWLPZUQTCOEMF,CN(C1CCCCC1)S(=O)(=O)Cc1ccccc1,geom_drugs,True,batch5,-6.1541595458984375,0.2740990817546844,0.5773200988769531,2.1744210720062256,3.178938150405884,0.9085878133773804,1.0,1.0,0.8888888955116272,0.0,2.40602970123291,0.0,0.0,1.881730318069458,0.2003255188465118,0.0,0.8364300727844238,0.0,0.0,9.0,28.0,3.0,0.0,0.0,0.232747346162796,-6.1541595458984375
OEZNHPCHVFGZFG-UHFFFAOYSA-N,OEZNHPCHVFGZFG,Cc1nc(NC(=O)c2cnccn2)ccc1Br,geom_drugs,True,batch5,-4.684381484985352,0.3692483305931091,1.0656577348709106,2.5059666633605957,2.9635424613952637,0.7525448203086853,1.0,0.9410965442657472,0.9411764740943908,0.0,2.1850759983062744,0.0,0.0,1.364741563796997,0.6221860647201538,0.0,1.0,0.0,0.0,3.0,16.0,5.0,0.0,0.12950000166893,0.1187186613678932,-4.684381484985352
OFLFECLXRXZURX-UHFFFAOYSA-N,OFLFECLXRXZURX,CC(C)CCN1NC2(CCC(C)CC2)NC1=S,geom_drugs,True,batch5,-6.940255165100098,0.2695131301879883,2.2123026847839355,3.506398916244507,2.263735771179199,0.923612892627716,1.0,1.0,0.8235294222831726,0.0,2.1835649013519287,0.0,0.0,2.3628385066986084,0.0,0.0,0.9099335670471193,0.0,0.0,12.0,26.0,3.0,0.0,0.0,0.5400943160057068,-6.940255165100098
OFPQATZPMZQELJ-UHFFFAOYSA-N,OFPQATZPMZQELJ,COC(=O)c1cccc(NC(=O)C(C)(C)C)c1,geom_drugs,True,batch5,-5.305339813232422,0.3139788210391998,3.288595676422119,4.249226093292236,2.4042773246765137,0.8136200904846191,0.9709548354148864,0.7716982960700989,0.6470588445663452,1.0,2.093736410140991,0.0,0.0193173717707395,1.3028157949447632,0.662682056427002,0.0475048497319221,1.0,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.1822805404663086,-5.305339813232422
OFQBXSDDFQQQLN-UHFFFAOYSA-N,OFQBXSDDFQQQLN,Cc1ccc(C(=O)CNc2ccccc2C)cc1,geom_drugs,True,batch5,-5.676113128662109,0.3006167709827423,1.749939203262329,1.491525411605835,2.685915470123291,0.8486595153808594,1.0,1.0,0.7777777910232544,0.0,2.389075517654419,0.0,0.0,2.3310282230377197,0.3628169000148773,0.0,1.0,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.2039072066545486,-5.676113128662109
OFQQJISOLOFRIF-UHFFFAOYSA-N,OFQQJISOLOFRIF,Cc1ccc(NC(=O)C2OCCc3ccccc32)cc1,geom_drugs,True,batch5,-5.635239601135254,0.2766401469707489,1.978764295578003,1.8522472381591797,2.313511371612549,0.9011899828910828,1.0,1.0,0.75,0.0,2.392292022705078,0.0,0.0,2.33804988861084,0.2245306372642517,0.0,0.9819185733795166,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.2509119510650635,-5.635239601135254
OFYDQOMTSGVDQY-MDWZMJQESA-N,OFYDQOMTSGVDQY,O=C(O)c1cccc(-n2cccc2/C=N/O)c1,geom_drugs,True,batch5,-5.34105920791626,0.3173437416553497,3.8768022060394287,4.860387802124023,2.7447831630706787,0.7216917276382446,0.731923520565033,0.6201061010360718,0.529411792755127,1.0,1.90812349319458,0.0,0.0009926008060574,7.344160079956055,0.0,0.1453633606433868,0.0260090194642543,0.0,0.0,0.0,11.0,2.0,2.0,0.0988000035285949,0.2301417887210846,-5.34105920791626
OFYIXIRAHGVAGQ-UHFFFAOYSA-N,OFYIXIRAHGVAGQ,Cc1cccc(CC(=O)NC2CCN(C)CC2)c1,geom_drugs,True,batch5,-5.727968215942383,0.3233461380004883,1.2191526889801023,1.284188747406006,2.586904525756836,0.8990681171417236,1.0,1.0,0.8333333134651184,1.0,2.072033643722534,0.0,0.1243137493729591,3.8091843128204346,0.8764575719833374,0.1363990902900695,1.0,0.0,0.0,10.0,26.0,2.0,2.0,0.0,0.1306017339229583,-5.727968215942383
OGNPTIHTAUNLNC-PLNGDYQASA-N,OGNPTIHTAUNLNC,NC(=O)/C=C\C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.629002094268799,0.3737930953502655,2.029635190963745,3.18265438079834,2.775587797164917,0.7352831363677979,1.0,0.8932783007621765,0.7777777910232544,1.0,2.0788843631744385,0.0,0.001387538970448,6.16510009765625,0.2270609587430954,0.012496973387897,0.5742688179016113,1.0,0.4858835637569427,7.0,16.0,4.0,2.0,0.203166663646698,0.3123023509979248,-5.629002094268799
OGPVDHDRBBDLNA-UHFFFAOYSA-N,OGPVDHDRBBDLNA,CCC(NC(=O)C1(C)CC1(Br)Br)c1ccc(C)cc1,geom_drugs,True,batch5,-5.098392009735107,0.2447589039802551,3.151052236557007,2.2837095260620117,2.3869409561157227,1.0101505517959597,1.0,1.0,0.6842105388641357,1.0,2.095651626586914,0.0,0.0,3.5938634872436523,0.6585386395454407,0.0,0.5346305966377258,1.0,0.9647395014762878,10.0,23.0,2.0,1.0,0.0,0.1783362179994583,-5.098392009735107
OGTWPQNCERUNMT-UHFFFAOYSA-N,OGTWPQNCERUNMT,CCC(CC)C(=O)Nc1ccccc1-n1cccc1,geom_drugs,True,batch5,-4.789029598236084,0.2425198256969452,4.219151973724365,4.754227638244629,1.3398383855819702,0.9172759652137756,0.92465478181839,0.7198113203048706,0.5789473652839661,1.0,1.7134296894073486,0.0,0.0,4.89073371887207,0.4029149711132049,0.0,0.7151000499725342,0.0,0.0,2.0,12.0,3.0,1.0,0.0,0.1848154217004776,-4.789029598236084
OHBBEMCCNREWPO-UHFFFAOYSA-N,OHBBEMCCNREWPO,C=CCn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,geom_drugs,True,batch5,-5.953062057495117,0.2703226804733276,2.2444541454315186,1.794983148574829,2.6175715923309326,0.920774221420288,1.0,1.0,0.8421052694320679,0.0,2.333239793777466,0.0,0.0,4.475766181945801,0.5614540576934814,0.0,0.3783051669597626,0.0,0.0,11.0,29.0,3.0,1.0,0.0,0.1165407374501228,-5.953062057495117
OHDRGEMIPORPIW-UHFFFAOYSA-N,OHDRGEMIPORPIW,O=C(Nc1cnccc1C(F)(F)F)NC1CCCCC1,geom_drugs,True,batch5,-6.224985599517822,0.2837347686290741,1.3364208936691284,2.8627068996429443,2.6728367805480957,0.8720860481262207,1.0,1.0,0.8999999761581421,1.0,2.035125970840454,0.0,0.0114160664379596,2.365751266479492,0.0,0.0271713100373744,0.7710750102996826,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.210408017039299,-6.224985599517822
OHKJWTRFAPRVBN-UHFFFAOYSA-N,OHKJWTRFAPRVBN,CC12COC3(C(=O)Nc4ccccc4F)CC1CCC32C,geom_drugs,True,batch5,-6.416089057922363,0.2529490292072296,2.147887945175171,3.575032949447632,2.599313497543335,0.9509677290916444,1.0,1.0,0.8095238208770752,1.0,2.0068626403808594,0.0,0.0,3.691075801849365,0.3079088032245636,0.0,0.5309229493141174,0.0,0.0,13.0,29.0,3.0,1.0,0.0,0.1451055854558944,-6.416089057922363
OHPXLGAVCLQUJW-UHFFFAOYSA-N,OHPXLGAVCLQUJW,Cc1ccc2nc(SCC3CCCCO3)[nH]c2c1,geom_drugs,True,batch5,-5.19199800491333,0.2809892296791076,1.7434169054031372,3.1438002586364746,2.3995778560638428,0.8670681118965149,1.0,1.0,0.7777777910232544,1.0,1.843505859375,0.0,0.0,3.753726720809937,0.5393686890602112,0.0,1.0,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.056482695043087,-5.19199800491333
OHZXNEWKZYPAFC-UHFFFAOYSA-N,OHZXNEWKZYPAFC,O=C(NC12CC3CC(CC(C3)C1)C2)c1cccnc1,geom_drugs,True,batch5,-6.593474388122559,0.2753773629665375,2.788745880126953,3.3493661880493164,1.6236519813537598,0.8791971206665039,1.0,1.0,0.7368420958518982,1.0,2.0790860652923584,0.0,0.0,4.412713050842285,0.3641671240329742,0.0,0.2541541457176208,0.0,0.0,10.0,27.0,2.0,1.0,0.0,0.1301054656505584,-6.593474388122559
OIGUGSPOKAOCHK-UHFFFAOYSA-N,OIGUGSPOKAOCHK,CC1CCN(C(=S)c2cn(Cc3cccc(F)c3)c3ccccc23)CC1,geom_drugs,True,batch5,-5.3274712562561035,0.1945329159498214,5.029987335205078,4.931057453155518,1.2052381038665771,1.2090609073638916,0.857921302318573,0.7964256405830383,0.3846153914928436,2.0,1.991039514541626,0.0,0.0,1.4914436340332031,0.5597360730171204,0.0,0.6611213088035583,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.2087438553571701,-5.3274712562561035
OIKIFYSCQKTWEY-UHFFFAOYSA-O,OIKIFYSCQKTWEY,CC([NH3+])Cc1ccccc1Sc1ccc(O)cc1,geom_drugs,True,batch5,-5.588362216949463,0.2754220068454742,3.162959575653076,2.1125450134277344,1.802790880203247,0.8870824575424194,0.988927960395813,0.8195165395736694,0.6111111044883728,1.0,1.9024633169174192,0.0,0.0136768110096454,6.29221248626709,0.4575506746768951,0.149328127503395,0.7289745211601257,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1399479508399963,-5.588362216949463
OIKPWLQVHIBJHZ-UHFFFAOYSA-N,OIKPWLQVHIBJHZ,Cc1ccccc1CC(=O)NC1CCCCCC1,geom_drugs,True,batch5,-6.145309925079346,0.2628363370895386,1.5626287460327148,3.1134166717529297,2.3533713817596436,0.9124874472618104,1.0,1.0,0.8333333134651184,1.0,2.0737318992614746,0.0,0.0,2.63883113861084,0.7251414656639099,0.0,0.7867444157600403,0.0,0.0,8.0,26.0,2.0,1.0,0.0,0.2153967916965484,-6.145309925079346
OIWFTKSWHDPJCN-SAPNQHFASA-N,OIWFTKSWHDPJCN,S=C1NC2=C(CCC/C2=C\c2ccccc2)C(c2ccccc2)N1,geom_drugs,True,batch5,-5.945258140563965,0.2407039999961853,4.7435431480407715,5.907516002655029,2.4018197059631348,1.1042007207870483,1.0,1.0,0.4583333432674408,1.0,2.0170044898986816,0.0,0.0,7.930441856384277,0.0,0.0,0.3043678104877472,0.0,0.0,4.0,20.0,0.0,0.0,0.0,0.1510068327188491,-5.945258140563965
OJGDCBLYJGHCIH-UHFFFAOYSA-O,OJGDCBLYJGHCIH,CN(Cc1cc(Br)cc(Br)c1[NH3+])C1CCCCC1,geom_drugs,True,batch5,-5.7004876136779785,0.2856621146202087,3.42488169670105,4.539576530456543,2.3512349128723145,0.9721290469169616,1.0,1.0,0.5555555820465088,2.0,1.7580785751342771,0.0,0.1032127365469932,2.4724693298339844,0.7600447535514832,0.117815226316452,1.0,0.0,0.0,8.0,24.0,1.0,2.0,0.0,0.1927293241024017,-5.7004876136779785
OJJDBZBPNHRSRN-UHFFFAOYSA-N,OJJDBZBPNHRSRN,O=S(=O)(Nc1ccncc1)c1cc(Cl)c(Cl)cc1Cl,geom_drugs,True,batch5,-3.19868540763855,0.2569124102592468,3.864067554473877,3.8282742500305176,0.7553786039352417,0.8716846108436584,0.91250878572464,0.6201061010360718,0.5789473652839661,1.0,2.0708601474761963,0.0,0.0,4.703856468200684,0.300126701593399,0.0,0.4894866645336151,0.0,0.0,4.0,11.0,3.0,0.0,0.0,0.1121995151042938,-3.19868540763855
OJTYYRRQDMDNBS-UHFFFAOYSA-N,OJTYYRRQDMDNBS,CNC(=S)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1,geom_drugs,True,batch5,-5.372629642486572,0.2523736953735351,3.7475996017456055,2.609372854232788,1.121003031730652,1.0466810464859009,1.0,0.8973469734191895,0.5,0.0,2.1568868160247803,0.0,0.0,4.805755138397217,0.5912187099456787,0.0,0.3817480802536011,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1286206245422363,-5.372629642486572
OJUMOKMDJSUJHL-UHFFFAOYSA-N,OJUMOKMDJSUJHL,O=C1OCC2=C1C(c1ccc3c(c1)OCO3)Sc1ccccc1N2,geom_drugs,True,batch5,-4.412131309509277,0.1960234344005584,4.7461442947387695,3.938777446746826,1.8006596565246582,0.9969032406806946,0.7578669786453247,0.6460495591163635,0.375,0.0,2.34176254272461,0.0,0.0011589467758312,6.662940979003906,0.2202665656805038,0.0464626587927341,0.4377970993518829,0.0,0.0,5.0,12.0,2.0,2.0,0.0,0.1875627040863037,-4.412131309509277
OJWPAXRMRPPQBG-UHFFFAOYSA-N,OJWPAXRMRPPQBG,O=S(=O)(c1ccc2ccccc2c1)N1CCNCC1,geom_drugs,True,batch5,-6.301526069641113,0.3043574094772339,1.618300199508667,1.333049178123474,2.7389583587646484,0.8715698719024658,1.0,1.0,0.8421052694320679,0.0,2.227593183517456,0.0,0.0344854705035686,4.98468542098999,0.1909882873296737,0.1529270410537719,0.0765092670917511,0.0,0.0,5.0,21.0,4.0,1.0,0.0,0.1438423693180084,-6.301526069641113
OKCQYVDLCIIKNM-UHFFFAOYSA-N,OKCQYVDLCIIKNM,CC1=C(C(=O)N(C)C)C(c2ccc(C)s2)NC(=S)N1,geom_drugs,True,batch5,-4.897984027862549,0.2014441192150116,4.406243324279785,4.887833595275879,1.3773598670959473,0.9286594986915588,0.7732296586036682,0.598231315612793,0.4210526347160339,1.0,1.93075430393219,0.0,0.0,6.258594036102295,0.1981060206890106,0.0,0.860903263092041,0.0,0.0,4.0,12.0,1.0,2.0,0.0,0.1588352620601654,-4.897984027862549
OKDWZNYNVFPWHN-UHFFFAOYSA-N,OKDWZNYNVFPWHN,O=C(NCc1ccco1)C1OCCc2ccccc21,geom_drugs,True,batch5,-6.385311603546143,0.3055054843425751,1.0671181678771973,2.6564671993255615,2.7140471935272217,0.8401720523834229,1.0,1.0,0.8421052694320679,0.0,2.261362075805664,0.0,0.0,3.02811598777771,0.0,0.0,0.3792237043380737,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.350155621767044,-6.385311603546143
OKJGYJKUYOPDRF-UHFFFAOYSA-N,OKJGYJKUYOPDRF,CCN1/C(=C/c2sc(-c3ccccc3C)c[n+]2C)Sc2ccccc21,geom_drugs,True,batch5,-6.329421520233154,0.2500965893268585,0.514962375164032,2.1091578006744385,3.314345121383667,1.1861791610717771,1.0,1.0,0.6399999856948853,0.0,2.213674783706665,0.0,0.0,1.361213445663452,0.7091825008392334,0.0,1.0,0.0,0.0,5.0,22.0,2.0,0.0,0.0,0.1913047730922699,-6.329421520233154
OKTKSLDZBJMTFM-UHFFFAOYSA-N,OKTKSLDZBJMTFM,CC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2,geom_drugs,True,batch5,-5.749875545501709,0.2578573524951935,4.051496982574463,4.919787406921387,1.7762662172317505,0.929720401763916,1.0,0.8973469734191895,0.550000011920929,1.0,1.7445238828659058,0.0,0.0,7.50661563873291,0.0,0.0,0.3865504264831543,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.1677034497261047,-5.749875545501709
OKWATJBOXAIVRM-UHFFFAOYSA-N,OKWATJBOXAIVRM,Cc1ccn2c(NC3CCCC3)c(-c3ccccn3)nc2c1,geom_drugs,True,batch5,-5.332904815673828,0.2562207281589508,3.238219738006592,3.9753706455230713,1.808177828788757,0.9951828122138976,1.0,0.8454599976539612,0.5454545617103577,0.0,2.1563799381256104,0.0,0.0,4.382608890533447,0.0,0.0,0.4101942479610443,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1090950891375541,-5.332904815673828
OKWFRBCIKIJDKF-UHFFFAOYSA-N,OKWFRBCIKIJDKF,CC(Cc1ccccc1)C(=O)N1CCN(C)CC1,geom_drugs,True,batch5,-6.423089504241943,0.3298343420028686,0.6362550258636475,1.4417294263839722,3.150343418121338,0.8992688059806824,1.0,1.0,0.8333333134651184,0.0,2.3411216735839844,0.0,0.1166721209883689,4.03328800201416,0.5211007595062256,0.1387896984815597,1.0,0.0,0.0,9.0,28.0,3.0,2.0,0.0,0.2127843201160431,-6.423089504241943
OKZNBJVONJHCEP-UHFFFAOYSA-N,OKZNBJVONJHCEP,COc1ccc(OC(=O)Nc2ccccc2)cc1,geom_drugs,True,batch5,-4.571043014526367,0.3478054702281952,1.4739506244659424,3.1484375,2.3788955211639404,0.7932043075561523,1.0,0.8932783007621765,0.7777777910232544,1.0,2.0844154357910156,0.0,0.0456728562712669,3.338541030883789,0.4280622005462646,0.0458925403654575,0.6264936327934265,0.0,0.0,4.0,16.0,4.0,2.0,0.0,0.16293266415596,-4.571043014526367
OLCOKGUYNHCXJC-UHFFFAOYSA-N,OLCOKGUYNHCXJC,O=C1NC(c2ccc3c(c2)OCO3)Nc2ccccc21,geom_drugs,True,batch5,-7.093527317047119,0.2979255020618438,3.3432395458221436,3.779720306396485,1.3232518434524536,0.8204444646835327,1.0,0.7457547783851624,0.6000000238418579,2.0,1.939769983291626,0.0,0.0,6.636849403381348,0.0780177041888237,0.0,0.3937452733516693,0.0,0.0,3.0,14.0,4.0,3.0,0.0,0.1784221082925796,-7.093527317047119
OLDDTTRNGPXCTB-CYBMUJFWSA-N,OLDDTTRNGPXCTB,CCCC[C@@H]1CNC(=S)N1CC1CCCCC1,geom_drugs,True,batch5,-6.0171799659729,0.2459277361631393,2.315448045730591,2.312985420227051,3.2346699237823486,0.9374337196350098,1.0,1.0,0.8235294222831726,2.0,1.8742430210113523,0.0,0.0,1.4030665159225464,0.7837846875190735,0.0,1.0,1.0,0.5507129430770874,15.0,29.0,2.0,2.0,0.0,0.7763708829879761,-6.0171799659729
OLGJJTOCWHXNFD-UHFFFAOYSA-N,OLGJJTOCWHXNFD,CN1CCN(C(=S)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1,geom_drugs,True,batch5,-5.696522235870361,0.3019506931304931,1.8555867671966553,3.396465539932251,2.4548938274383545,1.0573763847351074,1.0,1.0,0.7272727489471436,0.0,2.189521551132202,0.0,0.1111910045146942,4.074909210205078,0.4158346354961395,0.1346415430307388,0.3096486330032348,0.0,0.0,10.0,24.0,3.0,3.0,0.0,0.2946897149085998,-5.696522235870361
OLHRCKFHGSKSLG-UHFFFAOYSA-O,OLHRCKFHGSKSLG,CC1CC[NH+](Cc2cc(=O)oc3ccc(C(C)C)cc23)CC1,geom_drugs,True,batch5,-4.845822811126709,0.2590098083019256,4.473621368408203,5.657785892486572,2.234739303588867,1.0774480104446411,1.0,0.953302562236786,0.409090906381607,0.0,2.278459072113037,0.0,0.017217606306076,4.9708662033081055,0.2891278862953186,0.0754199102520942,1.0,0.0,0.0,4.0,20.0,1.0,0.0,0.0,0.165184736251831,-4.845822811126709
OLNLOSMKTBCBJL-UHFFFAOYSA-N,OLNLOSMKTBCBJL,NNC(=O)CCn1c2ccccc2c2ccccc21,geom_drugs,True,batch5,-4.097282409667969,0.2586798965930938,4.783481597900391,5.190889358520508,1.451747179031372,0.8418924808502197,0.8167521357536316,0.4985260963439941,0.4736842215061188,0.0,2.330676794052124,0.0,0.0,2.1437668800354004,0.167286530137062,0.0,0.6284475922584534,0.0,0.0,1.0,10.0,4.0,0.0,0.0008333333535119,0.1689618676900863,-4.097282409667969
OLSHIGRVCLMZIR-UHFFFAOYSA-N,OLSHIGRVCLMZIR,COc1ccc(CNc2ccccn2)c(O)c1,geom_drugs,True,batch5,-5.628294944763184,0.421597272157669,0.8939192295074463,2.232029438018799,3.1385979652404785,0.7624372839927673,1.0,0.9192217588424684,0.8235294222831726,1.0,1.9492231607437136,0.0,0.1562815904617309,3.023367166519165,0.6643921732902527,0.1575053185224533,0.9053590297698976,0.0,0.0,8.0,17.0,4.0,2.0,0.0,0.085892230272293,-5.628294944763184
OLSXMGRYDOUQJU-UHFFFAOYSA-N,OLSXMGRYDOUQJU,CC(C)N(C(=S)NCc1ccccc1)c1ccccc1,geom_drugs,True,batch5,-4.437352657318115,0.2569331228733063,2.4664413928985596,3.6261630058288574,2.823641300201416,0.9889605641365052,1.0,0.9711086750030518,0.6499999761581421,0.0,2.2814242839813232,0.0,0.0,3.8713059425354,0.0,0.0,0.0345608592033386,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.2096288353204727,-4.437352657318115
OLTHBOOVDZVJNN-UHFFFAOYSA-N,OLTHBOOVDZVJNN,O=C(NCCc1ccc(F)cc1)C1CCCCC1,geom_drugs,True,batch5,-5.7621893882751465,0.2886644899845123,2.4026525020599365,3.3890767097473145,1.8816447257995603,0.8719426393508911,1.0,1.0,0.7222222089767456,0.0,2.379347562789917,0.0,0.0,2.1373980045318604,0.1558434665203094,0.0,0.7174280285835266,0.0,0.0,9.0,26.0,2.0,1.0,0.0,0.1667219996452331,-5.7621893882751465
OMADGQZGVKVEIX-UHFFFAOYSA-N,OMADGQZGVKVEIX,Cc1ccc(C(C)NC(=O)Cc2cccs2)c(C)c1,geom_drugs,True,batch5,-5.776266098022461,0.2657368779182434,1.0199847221374512,2.4295568466186523,3.0854973793029785,0.9382365345954896,1.0,1.0,0.8421052694320679,0.0,2.2841596603393555,0.0,0.0,3.1658968925476074,0.0,0.0,0.6244925260543823,0.0,0.0,8.0,27.0,2.0,1.0,0.0,0.1847122460603714,-5.776266098022461
OMHHMEACXZKMLK-UHFFFAOYSA-N,OMHHMEACXZKMLK,CC(N=Cc1cccc(O)c1O)c1ccccc1,geom_drugs,True,batch5,-6.311251640319824,0.3397851884365082,2.39382266998291,3.3493335247039795,2.1523139476776123,0.8215913772583008,1.0,1.0,0.7222222089767456,1.0,1.8738569021224976,0.0,0.0724903717637062,3.0129432678222656,0.0,0.1462545394897461,0.9778746962547302,0.0,0.0,7.0,22.0,1.0,1.0,0.0,0.1924495846033096,-6.311251640319824
OMIRGCIRVHGDRY-UHFFFAOYSA-N,OMIRGCIRVHGDRY,Cc1ccc(C(C)NC(=O)C2CCCC2)c(C)c1,geom_drugs,True,batch5,-5.879831790924072,0.262251079082489,3.0208165645599365,3.1511497497558594,1.461686611175537,0.914351224899292,1.0,1.0,0.7222222089767456,1.0,1.6895124912261963,0.0,0.0,4.326645851135254,0.5063021779060364,0.0,0.4976763725280761,0.0,0.0,10.0,24.0,2.0,1.0,0.0,0.1586142480373382,-5.879831790924072
OMNYJUCZVIAMEB-UHFFFAOYSA-N,OMNYJUCZVIAMEB,Cc1nc(CNS(=O)(=O)c2ccc(F)cc2)cs1,geom_drugs,True,batch5,-4.972114086151123,0.2710707187652588,3.765469551086426,4.459091663360596,1.533158540725708,0.8138494491577148,0.8347253203392029,0.598231315612793,0.5,1.0,2.044217586517334,0.0,0.0,5.566181182861328,0.3166338503360748,0.0,0.688351035118103,0.0,0.0,3.0,11.0,2.0,0.0,0.0,0.1927799731492996,-4.972114086151123
OMOVDOWREQJBSZ-UHFFFAOYSA-N,OMOVDOWREQJBSZ,O=C(Cc1ccc(Br)cc1)Nc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.671252250671387,0.2865104675292969,1.8688454627990725,3.125479936599731,2.424938917160034,0.8562006950378418,1.0,1.0,0.7777777910232544,1.0,2.0690395832061768,0.0,0.0,3.434983730316162,0.3786957859992981,0.0,0.8200463056564331,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1468567997217178,-5.671252250671387
OMSKIVBKORPSRG-UHFFFAOYSA-N,OMSKIVBKORPSRG,O=S(=O)(Nc1ccc(F)cc1)N1CCCCCC1,geom_drugs,True,batch5,-6.75978946685791,0.3039212822914123,1.760067105293274,3.0375125408172607,2.7896430492401123,0.8485735058784485,1.0,1.0,0.7777777910232544,1.0,1.8121622800827024,0.0,0.0294586103409528,2.9409518241882324,0.6116037964820862,0.0299569927155971,0.7604644894599915,0.0,0.0,8.0,23.0,4.0,0.0,0.0,0.2139813750982284,-6.75978946685791
ONFFQDCZWDRXJC-DTQAZKPQSA-N,ONFFQDCZWDRXJC,N/N=C(\c1ccccc1)C12CN3CN(CN(C3)C1)C2,geom_drugs,True,batch5,-6.306779384613037,0.325612336397171,2.445411443710327,3.663747787475586,2.5862321853637695,0.8629103899002075,1.0,1.0,0.7894737124443054,0.0,2.345245122909546,0.0,0.0723690167069435,2.7142302989959717,0.0493898838758468,0.1535334438085556,0.4400512278079986,0.0,0.0,7.0,23.0,5.0,2.0,0.0,0.1565066426992416,-6.306779384613037
ONIXBDRIXFCFEY-UHFFFAOYSA-N,ONIXBDRIXFCFEY,C=CCNc1cc(C(F)(F)F)nc(-c2ccccn2)n1,geom_drugs,True,batch5,-4.729958534240723,0.2713384628295898,3.604204416275024,2.9706180095672607,1.8514089584350584,0.8328315615653992,0.8783547878265381,0.6938678622245789,0.550000011920929,1.0,1.7229400873184204,0.0,0.0039824261330068,5.259011268615723,0.6230133771896362,0.0114934016019105,0.2997654974460602,0.0,0.0,0.0,12.0,3.0,1.0,0.0,0.1178767681121826,-4.729958534240723
ONLWUDAJVPMEMR-UHFFFAOYSA-N,ONLWUDAJVPMEMR,Cc1cnn(C(=S)NCCc2ccccc2)c1,geom_drugs,True,batch5,-5.2363667488098145,0.3198286890983581,0.7968612909317017,1.5808271169662476,3.199124574661255,0.81760573387146,1.0,0.9970521926879884,0.8235294222831726,0.0,2.35859751701355,0.0,0.0,1.923842430114746,0.4320405721664428,0.0,1.0,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.2163472920656204,-5.2363667488098145
ONOCFBWSGWWGAR-UHFFFAOYSA-N,ONOCFBWSGWWGAR,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccccc1,geom_drugs,True,batch5,-7.783768653869629,0.3096791207790375,1.6739314794540403,3.106337308883667,2.8834190368652344,0.8590107560157776,1.0,1.0,0.8500000238418579,0.0,2.2964534759521484,0.0,0.0325360260903835,2.1268060207366943,0.3007289469242096,0.0433924011886119,0.7020520567893982,0.0,0.0,1.0,17.0,5.0,1.0,0.0,0.2124354690313339,-7.783768653869629
ONSQUXZPOPTSQF-UHFFFAOYSA-N,ONSQUXZPOPTSQF,CN(C)CCCC1(O)c2ccccc2CCc2ccccc21,geom_drugs,True,batch5,-5.25858211517334,0.2747582495212555,4.213809967041016,4.619094371795654,1.2872973680496216,1.0719139575958252,1.0,0.9192217588424684,0.5,2.0,1.743937373161316,0.0,0.0963113084435463,3.804185152053833,0.8253899812698364,0.105514220893383,1.0,0.0,0.0,9.0,16.0,1.0,2.0,0.0,0.154495820403099,-5.25858211517334
OOBUIHNECFZFCS-UHFFFAOYSA-N,OOBUIHNECFZFCS,Cc1c(Cl)cccc1NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,geom_drugs,True,batch5,-5.307891845703125,0.2502007186412811,3.613969564437866,4.186557769775391,1.7193738222122192,1.1573907136917114,1.0,0.8592575192451477,0.4799999892711639,0.0,2.319875955581665,0.0,0.0,6.266432285308838,0.5171636939048767,0.0,0.8030099868774414,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.2002290338277816,-5.307891845703125
OOCYOQPXYLFKIH-UHFFFAOYSA-N,OOCYOQPXYLFKIH,Cc1ccc2[nH]c3c(N4CCCCCC4)ncnc3c2c1,geom_drugs,True,batch5,-6.289103984832764,0.2527876794338226,3.85115909576416,4.191090106964111,1.5423781871795654,0.9517706036567688,1.0,1.0,0.6666666865348816,1.0,1.9215211868286133,0.0,0.0,4.968327522277832,0.0,0.0,0.1923072934150695,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.1988513320684433,-6.289103984832764
OOJNELXWRKRYSI-UHFFFAOYSA-N,OOJNELXWRKRYSI,c1ccc(NCc2nnc3n2CCCCC3)cc1,geom_drugs,True,batch5,-6.402093887329102,0.2968229949474334,1.1526548862457275,2.57570481300354,3.1146891117095947,0.8379641771316528,1.0,1.0,0.8333333134651184,1.0,1.994922757148743,0.0,0.0,2.3194103240966797,0.795291543006897,0.0,1.0,0.0,0.0,8.0,25.0,4.0,2.0,0.0,0.2237614244222641,-6.402093887329102
OOMWDVDTDKNMCP-UHFFFAOYSA-N,OOMWDVDTDKNMCP,O=C(O)c1ccccc1Nc1ccnc(Cl)n1,geom_drugs,True,batch5,-5.637199401855469,0.3944513201713562,0.1979188621044159,1.6916141510009766,3.3028080463409424,0.7210035920143127,1.0,1.0,1.0,0.0,2.1328718662261963,0.0,0.0,4.4479780197143555,0.1381117701530456,0.0,1.0,0.0,0.0,3.0,17.0,5.0,3.0,0.2518333196640014,0.7216920852661133,-5.637199401855469
OOYYHFQFOCHVEB-UHFFFAOYSA-N,OOYYHFQFOCHVEB,CC(=O)OCC(=O)Nc1ccccc1OC(F)F,geom_drugs,True,batch5,-4.315026760101318,0.3672440350055694,3.0870563983917236,3.9198765754699703,1.6607961654663086,0.7618064284324646,0.9830670356750488,0.6719930768013,0.6666666865348816,0.0,2.4659950733184814,0.0,0.0215551257133483,3.858297109603882,0.3853129148483276,0.0240215752273798,1.0,0.0,0.0,2.0,13.0,5.0,3.0,0.0771666690707206,0.1301916688680648,-4.315026760101318
OPCKYFWSSCWDOG-UHFFFAOYSA-N,OPCKYFWSSCWDOG,Cc1cccc(NC(=O)COc2ccccc2)c1,geom_drugs,True,batch5,-5.136468887329102,0.3085376322269439,3.1968047618865967,3.452008008956909,1.3323873281478882,0.8195269107818604,1.0,0.8714034557342529,0.6111111044883728,1.0,2.0291945934295654,0.0,0.0,4.41072940826416,0.2492314428091049,0.0,0.4365433752536773,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.1494974792003631,-5.136468887329102
OPGNPYHYVUZBLT-UHFFFAOYSA-O,OPGNPYHYVUZBLT,CC1=[N+](CC(=O)NC(C)(C)C)CCc2ccccc21,geom_drugs,True,batch5,-6.432712554931641,0.2636352479457855,0.7395446300506592,2.3644258975982666,2.931759834289551,0.9476415514945984,1.0,1.0,0.8421052694320679,0.0,2.356065034866333,0.0,0.0,3.914985418319702,0.2995724380016327,0.0,0.8260572552680969,0.0,0.0,10.0,26.0,3.0,2.0,0.0,0.1593750119209289,-6.432712554931641
OPPQJMOJMXRLBQ-UHFFFAOYSA-N,OPPQJMOJMXRLBQ,O=C(Nc1ccccc1)N1N=CCC1c1ccccc1,geom_drugs,True,batch5,-4.985476493835449,0.296612799167633,2.3671224117279053,1.7582980394363403,2.818904399871826,0.8803154230117798,1.0,0.9192217588424684,0.699999988079071,0.0,2.385948657989502,0.0,0.0260531697422266,1.7790472507476809,0.4944628477096557,0.0431600846350193,0.469222754240036,0.0,0.0,3.0,16.0,4.0,1.0,0.0,0.2045156508684158,-4.985476493835449
OPVAAJSUIURGPJ-UHFFFAOYSA-N,OPVAAJSUIURGPJ,Cc1ccc(C(=O)NC(C)c2ccccc2)cc1Br,geom_drugs,True,batch5,-5.161644458770752,0.203784555196762,4.8221893310546875,5.196053981781006,1.8281655311584473,0.9217491149902344,0.7749712467193604,0.7749712467193604,0.4210526347160339,1.0,2.040316581726074,0.0,0.0,5.625034809112549,0.204252004623413,0.0,0.672788679599762,0.0,0.0,2.0,14.0,0.0,1.0,0.0,0.154392197728157,-5.161644458770752
OQJJHOINEPRSJL-UHFFFAOYSA-O,OQJJHOINEPRSJL,COc1ccccc1C[NH2+]Cc1ccc(C)cc1,geom_drugs,True,batch5,-5.608432292938232,0.2644677460193634,3.0072617530822754,4.253543853759766,2.3156769275665283,0.8787670135498047,0.9629113078117372,0.8495286703109741,0.5,2.0,1.7977803945541382,0.0,0.0181630942970514,5.5885748863220215,0.0,0.1512389630079269,0.2920254468917846,0.0,0.0,9.0,18.0,1.0,1.0,0.0,0.2040896564722061,-5.608432292938232
OQMONEKTLCOEPM-UHFFFAOYSA-N,OQMONEKTLCOEPM,N#Cc1sc(NCc2cccc(Cl)c2)nc1Cl,geom_drugs,True,batch5,-5.322883605957031,0.3198131918907165,2.411877155303955,2.076314687728882,2.678861618041992,0.7877562642097473,0.9537680149078368,0.6557783484458923,0.7058823704719543,1.0,1.9320659637451172,0.0,0.0,1.4308738708496094,0.6969892978668213,0.0,1.0,0.0,0.0,5.0,9.0,3.0,1.0,0.0,0.1476256251335144,-5.322883605957031
OQOOPJFBMWZREC-UHFFFAOYSA-N,OQOOPJFBMWZREC,CCNC(=S)N1N=C2c3ccccc3CCC2C1c1ccc(F)cc1,geom_drugs,True,batch5,-6.12166166305542,0.2403538078069687,3.556441307067871,3.879249811172486,1.4544328451156616,1.134021520614624,1.0,1.0,0.5199999809265137,1.0,1.7243001461029053,0.0,0.0,6.3152642250061035,0.1172253564000129,0.0,0.3394166231155395,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.201701283454895,-6.12166166305542
OQPCXYAHBWMLHQ-UHFFFAOYSA-N,OQPCXYAHBWMLHQ,COc1cccc(NC(=O)N2CCCCCC2)c1,geom_drugs,True,batch5,-5.844804763793945,0.3102101683616638,2.236436367034912,3.420372247695923,2.1119308471679688,0.8646021485328674,1.0,1.0,0.7777777910232544,0.0,2.2200465202331543,0.0,0.0400203466415405,2.6884336471557617,0.7571588158607483,0.0427262336015701,1.0,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.1334016323089599,-5.844804763793945
OQPVXPIWXQMCJK-UHFFFAOYSA-N,OQPVXPIWXQMCJK,Cc1cccc(C)c1NC(=S)NCc1ccncc1,geom_drugs,True,batch5,-5.6017165184021,0.26361945271492,2.108795166015625,3.083889961242676,1.9177017211914065,0.9100501537322998,1.0,1.0,0.7894737124443054,1.0,2.0320284366607666,0.0,0.0,3.6897878646850586,0.0,0.0,0.7458553314208984,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.2184567749500274,-5.6017165184021
OQSFPJGKCRSQOW-UHFFFAOYSA-N,OQSFPJGKCRSQOW,Cc1ccc(O)c(CCc2ccc(O)cc2)n1,geom_drugs,True,batch5,-5.840496063232422,0.3142495453357696,2.8882899284362793,2.1599104404449463,2.6950740814208984,0.7818207740783691,0.9532556533813475,0.8714034557342529,0.5882353186607361,2.0,1.812385082244873,0.0,0.0,3.943793773651123,0.9206099510192872,0.0,0.9643422961235046,1.0,0.9061458706855774,6.0,17.0,1.0,2.0,0.0,0.0967642292380333,-5.840496063232422
OQTUWDWJDGOJBC-UHFFFAOYSA-N,OQTUWDWJDGOJBC,Cc1ccc(S(=O)(=O)Nc2cccc3c2CCCC3)cc1,geom_drugs,True,batch5,-4.662112236022949,0.2478426545858383,4.217045307159424,5.077793121337891,2.69008469581604,0.9817634224891664,1.0,1.0,0.523809552192688,1.0,1.9624698162078855,0.0,0.0,6.258825302124023,0.2844001054763794,0.0,0.5909038782119751,0.0,0.0,7.0,21.0,1.0,0.0,0.0,0.2202853411436081,-4.662112236022949
ORDQLBPVTDBSTI-UHFFFAOYSA-N,ORDQLBPVTDBSTI,O=C1CN(C(=O)c2ccc(Cl)nc2)c2ccccc2N1,geom_drugs,True,batch5,-4.509456634521484,0.2108402550220489,5.026468276977539,4.912195205688477,0.382388710975647,0.8435842394828796,0.669335663318634,0.5463443398475647,0.4000000059604645,1.0,1.680879831314087,0.0,0.0,5.3692474365234375,0.5290083885192871,0.0,0.7714479565620422,0.0,0.0,1.0,10.0,2.0,1.0,0.0153333330526947,0.2487736493349075,-4.509456634521484
ORJGIKCWFUFXCO-UHFFFAOYSA-N,ORJGIKCWFUFXCO,Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.6945481300354,0.2038109451532364,4.1299896240234375,3.479515314102173,0.5809974670410156,0.9413906931877136,0.7952245473861694,0.7076653242111206,0.4736842215061188,1.0,1.6073017120361328,0.0,0.0,3.5344250202178955,0.795389711856842,0.0,1.0,0.0,0.0,6.0,12.0,0.0,1.0,0.0,0.1413736194372177,-5.6945481300354
ORNBQBCIOKFOEO-QGVNFLHTSA-N,ORNBQBCIOKFOEO,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,geom_drugs,True,batch5,-6.4244771003723145,0.2501540780067444,2.42195725440979,1.7428046464920044,2.139570951461792,1.16797137260437,1.0,1.0,0.739130437374115,0.0,2.3221685886383057,0.0,0.0,3.8573505878448486,0.555778443813324,0.0,1.0,0.0,0.0,14.0,36.0,1.0,1.0,0.0,0.1364662796258926,-6.4244771003723145
ORNBQBCIOKFOEO-UHFFFAOYSA-N,ORNBQBCIOKFOEO,CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,geom_drugs,True,batch5,-5.697964668273926,0.2401551902294159,2.9736063480377197,3.6723265647888184,1.7952181100845337,1.167684555053711,1.0,1.0,0.695652186870575,1.0,2.015745162963867,0.0,0.0,8.217535972595215,0.5185846090316772,0.0,0.7077114582061768,0.0,0.0,14.0,35.0,1.0,0.0,0.0,0.541826069355011,-5.697964668273926
OSBAJDNOTYNOIB-UHFFFAOYSA-N,OSBAJDNOTYNOIB,O=C1CCCC2=C1C(c1ccccc1)CC(=O)N2c1ccccc1,geom_drugs,True,batch5,-4.740861892700195,0.2359891086816787,4.337684154510498,3.710223913192749,1.5780454874038696,1.06153404712677,0.9369208812713624,0.8195165395736694,0.4583333432674408,0.0,2.2184674739837646,0.0,0.0,7.12868595123291,0.6909448504447937,0.0,0.4751530587673187,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.1492672711610794,-4.740861892700195
OSIWOKIUAAPDES-UHFFFAOYSA-N,OSIWOKIUAAPDES,CN1CCN(C(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)CC1,geom_drugs,True,batch5,-6.015673637390137,0.2611548900604248,1.8084595203399656,1.1803592443466189,2.723637342453003,0.9541505575180054,1.0,1.0,0.7727272510528564,1.0,2.0527851581573486,0.0,0.0196351893246173,1.0489850044250488,0.8322586417198181,0.0624296069145202,1.0,0.0,0.0,4.0,21.0,5.0,1.0,0.0,0.1597310453653335,-6.015673637390137
OSNILPMOSNGHLC-UHFFFAOYSA-O,OSNILPMOSNGHLC,COc1ccc(C(C)=O)cc1C[NH+]1CCCCC1,geom_drugs,True,batch5,-5.530676364898682,0.2814258635044098,3.6002755165100098,4.616663932800293,2.58489727973938,0.8937920928001404,0.9832209348678588,0.8714034557342529,0.6111111044883728,0.0,2.1408777236938477,0.0,0.013873366639018,5.733894348144531,0.0,0.1381407529115677,0.4707618653774261,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.207638218998909,-5.530676364898682
OSNWJRWUIGPTGF-UHFFFAOYSA-N,OSNWJRWUIGPTGF,CCN1CC(O)=C(c2nc3ccccc3s2)C1=N,geom_drugs,True,batch5,-5.467758655548096,0.3187148869037628,3.687764883041382,4.317372798919678,1.4904491901397705,0.8048458695411682,1.0,0.8413913249969482,0.6666666865348816,1.0,1.9919428825378416,0.0,0.0,5.308200836181641,0.4412513971328735,0.0,0.8469834327697754,0.0,0.0,4.0,14.0,1.0,1.0,0.0008750000270083,0.1262994855642318,-5.467758655548096
OSPHVADTUBWZKW-UHFFFAOYSA-N,OSPHVADTUBWZKW,O=C(NC1CCCC1)C1CCN(c2nccs2)CC1,geom_drugs,True,batch5,-5.464980602264404,0.2670397460460663,1.6860685348510742,2.9863479137420654,2.348024845123291,0.9329032301902772,1.0,0.9970521926879884,0.7894737124443054,0.0,2.1210074424743652,0.0,0.0,3.933804988861084,0.3647179901599884,0.0,0.7662681937217712,0.0,0.0,8.0,20.0,4.0,2.0,0.0,0.143734872341156,-5.464980602264404
OSPIDPFZYXYNBW-UHFFFAOYSA-N,OSPIDPFZYXYNBW,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)NC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-3.2681615352630615,0.214798167347908,5.390257835388184,4.991775989532471,0.6260294914245605,1.3103655576705933,0.7457547783851624,0.7457547783851624,0.2857142984867096,0.0,2.241663694381714,0.0,0.0630150362849235,5.034592151641846,0.5830961465835571,0.146175131201744,1.0,0.0,0.0,2.0,14.0,0.0,1.0,0.0,0.3099257946014404,-3.2681615352630615
OSVKRSHERBDJFS-UHFFFAOYSA-N,OSVKRSHERBDJFS,CC1CCCC(N2CCN(C(=O)c3ccccc3F)CC2)C1,geom_drugs,True,batch5,-7.447605609893799,0.3047936856746673,2.225059747695923,1.8088687658309937,1.9626227617263792,1.0584659576416016,1.0,1.0,0.7727272510528564,0.0,2.1957333087921143,0.0,0.1176020577549934,2.9816699028015137,0.8451652526855469,0.1190119087696075,1.0,0.0,0.0,5.0,26.0,3.0,2.0,0.0,0.1411657631397247,-7.447605609893799
OSVTWMJUVONXFL-UHFFFAOYSA-N,OSVTWMJUVONXFL,CSc1ccccc1NC(=S)Nc1cc(C)cc(C)c1,geom_drugs,True,batch5,-5.305182456970215,0.2468171119689941,3.469191312789917,3.5590217113494873,1.3163572549819946,0.9899354577064514,1.0,0.8973469734191895,0.6000000238418579,1.0,2.021662712097168,0.0,0.0,3.5945916175842285,0.5332086682319641,0.0,0.5045297145843506,0.0,0.0,8.0,18.0,2.0,2.0,0.0,0.2477208077907562,-5.305182456970215
OSWOGUAWTJWKCY-UHFFFAOYSA-N,OSWOGUAWTJWKCY,CN(C)C=Nc1nc2ccccc2nc1N1CCCC1,geom_drugs,True,batch5,-5.412786960601807,0.2875138819217682,3.335049867630005,2.557375431060791,2.0262486934661865,0.919713258743286,0.939850389957428,0.6938678622245789,0.6000000238418579,1.0,1.8174219131469729,0.0,0.0931541696190834,4.574525356292725,0.3404239118099212,0.1493938267230987,0.4714446365833282,0.0,0.0,1.0,12.0,4.0,1.0,0.0,0.1186340525746345,-5.412786960601807
OTCIMHQAJPECAO-UHFFFAOYSA-N,OTCIMHQAJPECAO,CC(C)CN1CN(Cc2ccccc2)CNC1=S,geom_drugs,True,batch5,-5.989193916320801,0.2618615329265594,2.3036820888519287,3.4943132400512695,2.0808167457580566,0.9156128764152528,1.0,1.0,0.7222222089767456,1.0,1.9104362726211548,0.0,0.0,5.150180339813232,0.21619813144207,0.0,0.7022162675857544,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1937649846076965,-5.989193916320801
OTDXIZVTZSQMNE-UHFFFAOYSA-N,OTDXIZVTZSQMNE,CN1CCN(NC(=O)c2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch5,-6.185614585876465,0.3330268859863281,0.369784414768219,1.549605131149292,3.0626041889190674,0.8739498257637024,1.0,1.0,0.8888888955116272,0.0,2.2091293334960938,0.0,0.1006499081850051,4.332169055938721,0.5327862501144409,0.138670414686203,0.1582046896219253,0.0,0.0,7.0,21.0,4.0,1.0,0.0,0.1348554044961929,-6.185614585876465
OTDXXRMGRCQLGN-UHFFFAOYSA-N,OTDXXRMGRCQLGN,Cc1ccc(C)c(NC(=S)N2CCCCC2CO)c1,geom_drugs,True,batch5,-5.1368608474731445,0.2343337833881378,4.585278034210205,5.215207099914551,1.289466142654419,0.9606595039367676,0.9328991174697876,0.8714034557342529,0.5263158082962036,1.0,1.7946484088897705,0.0,0.0,7.160737991333008,0.1194341108202934,0.0,0.9917209148406982,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.2082996070384979,-5.1368608474731445
OTHCKXXKXNLPDP-UHFFFAOYSA-N,OTHCKXXKXNLPDP,O=C(NCc1cccs1)Nc1cccc(Cl)c1,geom_drugs,True,batch5,-5.509545803070068,0.3445662260055542,2.6035678386688232,3.6875557899475098,2.6639437675476074,0.7950107455253601,1.0,0.7457547783851624,0.7058823704719543,0.0,2.274057626724243,0.0,0.0192505773156881,3.7794344425201416,0.2873547673225403,0.0418722927570343,0.4472103714942932,0.0,0.0,5.0,14.0,3.0,1.0,0.0,0.1414101123809814,-5.509545803070068
OTJDAGOKXMEVGC-UHFFFAOYSA-N,OTJDAGOKXMEVGC,CC(C)N(Cc1ccccc1)C(=S)Nc1ccccc1F,geom_drugs,True,batch5,-5.657660961151123,0.2550420463085174,3.2314188480377197,4.162466049194336,2.504748821258545,1.0069677829742432,1.0,0.8701874017715454,0.6190476417541504,0.0,2.258460760116577,0.0,0.0,3.994568109512329,0.0,0.0,0.2591390311717987,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1500647515058517,-5.657660961151123
OTJGJCAHICBBBD-UHFFFAOYSA-N,OTJGJCAHICBBBD,CCOC(=O)Cc1c(Cl)c2ccccc2[nH]c1=O,geom_drugs,True,batch5,-6.838538646697998,0.335157036781311,0.8711707592010498,1.5889681577682495,3.238691806793213,0.8083440661430359,1.0,1.0,0.8888888955116272,1.0,2.0315794944763184,0.0,0.0420674532651901,3.573331117630005,0.3041702508926391,0.0435590893030166,1.0,0.0,0.0,4.0,15.0,4.0,1.0,0.0,0.1427947878837585,-6.838538646697998
OTQPXVTYLZJXBF-LSRQXAJVSA-N,OTQPXVTYLZJXBF,COC(=O)/C(C(=N)c1c(F)cccc1Cl)=C(\C)O,geom_drugs,True,batch5,-4.722886562347412,0.3043994605541229,4.0341410636901855,4.64552116394043,1.6010702848434448,0.8042150735855103,0.9531018137931824,0.6719930768013,0.6111111044883728,2.0,1.833881974220276,0.0,0.0154587747529149,2.770430088043213,0.0,0.0323772653937339,0.7322695255279541,0.0,0.0,5.0,12.0,4.0,2.0,0.1729999929666519,0.3430984318256378,-4.722886562347412
OTSRWQVQYSTABW-UHFFFAOYSA-N,OTSRWQVQYSTABW,Cc1ccc(NC(C)c2cc(Cl)ccc2O)cc1,geom_drugs,True,batch5,-6.507766246795654,0.2842545807361603,2.879497528076172,3.5873019695281982,1.7647972106933594,0.8605304956436157,1.0,0.94516521692276,0.6666666865348816,1.0,1.6954816579818726,0.0,0.0,6.153998374938965,0.0195351187139749,0.0,1.0,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1503477990627288,-6.507766246795654
OULHYHDHJXHFAJ-UHFFFAOYSA-N,OULHYHDHJXHFAJ,NNC(=O)C1COc2cc3ccccc3cc2O1,geom_drugs,True,batch5,-8.11398696899414,0.3443396985530853,0.906894326210022,1.0899875164031982,2.8668036460876465,0.7586236596107483,1.0,1.0,1.0,2.0,1.878709077835083,0.0,0.0,3.366445779800415,0.0,0.0,0.6033974885940552,0.0,0.0,6.0,19.0,5.0,2.0,0.2263333350419998,0.5222048163414001,-8.11398696899414
OUNURTKDWRFINH-UHFFFAOYSA-N,OUNURTKDWRFINH,COc1ccccc1-c1nnc(NC(C)=O)s1,geom_drugs,True,batch5,-5.80160665512085,0.3530230522155761,0.3855874240398407,1.8153181076049805,3.2201132774353027,0.7602580785751343,1.0,0.9670400023460388,1.0,1.0,1.9697508811950684,0.0,0.0,3.2954788208007812,0.6406581997871399,0.0,0.5800454616546631,0.0,0.0,3.0,17.0,5.0,2.0,0.0684999972581863,0.1849512904882431,-5.80160665512085
OVASXYQMFIWFPN-UHFFFAOYSA-N,OVASXYQMFIWFPN,O=c1cc(CN2CCCCC2)nc(C2CC2)[nH]1,geom_drugs,True,batch5,-6.077729225158691,0.3818248212337494,1.52569580078125,2.934556484222412,2.4568183422088623,0.8162294030189514,1.0,0.9970521926879884,0.8235294222831726,0.0,2.3179779052734375,0.0,0.1356964409351349,2.799632787704468,0.7271074056625366,0.1412446945905685,1.0,0.0,0.0,9.0,20.0,4.0,2.0,0.0,0.1403216421604156,-6.077729225158691
OVFVMMCZQMZXEN-UHFFFAOYSA-N,OVFVMMCZQMZXEN,O=S(=O)(Cc1ccccc1)N1CCCc2ccccc21,geom_drugs,True,batch5,-5.5475687980651855,0.2692012786865234,2.54868745803833,3.381368398666382,1.9453142881393433,0.924731194972992,1.0,1.0,0.75,0.0,2.268367052078247,0.0,0.0,3.2862653732299805,0.0,0.0,1.0,0.0,0.0,4.0,21.0,3.0,0.0,0.0,0.2161257266998291,-5.5475687980651855
OVIFTKWPIZLZSG-UHFFFAOYSA-N,OVIFTKWPIZLZSG,O=P(CO)(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch5,-5.606882572174072,0.2857057154178619,1.1252264976501465,2.430217027664185,3.0364062786102295,0.8784515857696533,1.0,1.0,0.8333333134651184,0.0,2.3139259815216064,0.0,0.0,1.1440305709838867,0.7889437079429626,0.0,1.0,1.0,0.3473289906978607,4.0,24.0,2.0,2.0,0.0,0.1751203089952469,-5.606882572174072
OVQBTCFUGSFJEN-UHFFFAOYSA-N,OVQBTCFUGSFJEN,O=C(c1ccccc1-c1nc2ccccc2[nH]1)N1CCCCC1,geom_drugs,True,batch5,-5.313108921051025,0.2051268368959427,4.190119743347168,4.557408332824707,1.124390721321106,1.014107584953308,0.8428025841712952,0.6938678622245789,0.4347825944423675,1.0,2.0207927227020264,0.0,0.0,6.599660396575928,0.1492555141448974,0.0,0.7613677978515625,0.0,0.0,5.0,12.0,2.0,1.0,0.0,0.1404720246791839,-5.313108921051025
OWDVNHZQAMPPHE-UHFFFAOYSA-N,OWDVNHZQAMPPHE,Cc1sc2nc(-c3cccs3)nc(N3CCCN(C)CC3)c2c1C,geom_drugs,True,batch5,-4.2763237953186035,0.194705843925476,5.1260480880737305,5.590556621551514,1.3838766813278198,1.1480143070220947,0.7309513688087463,0.520400881767273,0.375,0.0,2.297776699066162,0.0,0.0260339211672544,5.718817710876465,0.364408016204834,0.1271682232618332,1.0,0.0,0.0,1.0,8.0,2.0,0.0,0.0,0.1786134243011474,-4.2763237953186035
OWGLFIKZKQOYHZ-UHFFFAOYSA-N,OWGLFIKZKQOYHZ,O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1,geom_drugs,True,batch5,-6.504523277282715,0.2544103264808655,1.480252981185913,2.805521011352539,2.9850478172302246,0.9924014210700988,1.0,1.0,0.699999988079071,1.0,2.0211610794067383,0.0,0.0175095442682504,5.513040065765381,0.0,0.1334106475114822,0.979742705821991,0.0,0.0,8.0,25.0,2.0,1.0,0.0,0.1241433918476104,-6.504523277282715
OWIDTMRKVBTEHI-UHFFFAOYSA-N,OWIDTMRKVBTEHI,CCc1sc(C(=O)NCc2ccco2)cc1C,geom_drugs,True,batch5,-5.517120838165283,0.3227449357509613,0.7083238959312439,1.316408395767212,3.089935064315796,0.8133333325386047,1.0,0.9670400023460388,0.8823529481887817,0.0,2.3646979331970215,0.0,0.0,1.46653413772583,0.5753964781761169,0.0,0.7985754013061523,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1456007361412048,-5.517120838165283
OWJHPONOEAPEOA-UHFFFAOYSA-N,OWJHPONOEAPEOA,CC(=O)Nn1c(C)nnc1-n1nc(C)cc1C,geom_drugs,True,batch5,-4.862382888793945,0.2852002084255218,4.466263294219971,3.295490264892578,1.3703746795654297,0.7579354643821716,0.7212225794792175,0.598231315612793,0.4705882370471954,1.0,1.91800594329834,0.0,0.0,3.764603614807129,0.6351887583732605,0.0,0.2089268267154693,1.0,0.987770974636078,8.0,12.0,2.0,0.0,0.0839523822069168,0.2150522172451019,-4.862382888793945
OWKAGTKPPSXIRZ-UHFFFAOYSA-N,OWKAGTKPPSXIRZ,O=C(NCC1CCCO1)c1ccc(F)c2ccccc12,geom_drugs,True,batch5,-3.279663562774658,0.2611841559410095,4.292160987854004,5.481091499328613,2.1882805824279785,0.8825806379318237,0.9490799903869628,0.7498234510421753,0.5,1.0,2.053776264190674,0.0,0.0,4.551902770996094,0.4019292593002319,0.0,0.765812337398529,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1647903174161911,-3.279663562774658
OWQUZNMMYNAXSL-UHFFFAOYSA-O,OWQUZNMMYNAXSL,C[NH+]1CCC(OC(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch5,-4.576951026916504,0.2224662154912948,4.171171188354492,4.594274520874023,1.4965498447418213,1.026437282562256,0.8754252195358276,0.8195165395736694,0.4761904776096344,0.0,2.309948682785034,0.0,0.0002093915245495,8.008211135864258,0.0,0.1355473846197128,1.0,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1511626690626144,-4.576951026916504
OXBBAIOVUJJDDT-UHFFFAOYSA-N,OXBBAIOVUJJDDT,N#CC1=C(S)N(c2ccccc2)C2(CCCCC2)NC1=O,geom_drugs,True,batch5,-3.713178873062134,0.1752578914165496,5.472193241119385,4.89267635345459,-0.2183808535337448,0.9651899933815002,0.6597269773483276,0.598231315612793,0.3333333432674408,0.0,2.274717330932617,0.0,0.0,5.279586315155029,0.6715457439422607,0.0,1.0,0.0,0.0,2.0,12.0,1.0,3.0,0.0,0.1884388923645019,-3.713178873062134
OXHCYXWMAGJQFK-UHFFFAOYSA-N,OXHCYXWMAGJQFK,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccnc1,geom_drugs,True,batch5,-6.1902360916137695,0.2412428259849548,3.8980753421783447,4.70574426651001,1.7952725887298584,1.07816481590271,1.0,0.9970521926879884,0.5416666865348816,1.0,2.047086715698242,0.0,0.0,4.104556560516357,0.3705095946788788,0.0,1.0,0.0,0.0,5.0,20.0,3.0,3.0,0.0,0.1972472667694091,-6.1902360916137695
OXLUOLIRIUFVTL-UHFFFAOYSA-N,OXLUOLIRIUFVTL,CC(C)C(=O)Nc1ccc(N2CCCC2)cc1,geom_drugs,True,batch5,-5.534236431121826,0.2969091832637787,0.4921022057533264,1.6217347383499146,3.2535550594329834,0.8378207683563232,1.0,0.9711086750030518,0.7647058963775635,1.0,1.9088205099105835,0.0,0.0,2.817166805267334,0.6799697875976562,0.0,0.2989537119865417,1.0,0.9993273615837096,8.0,19.0,3.0,2.0,0.0,0.1219296678900718,-5.534236431121826
OXPLLFKSCODFPH-UHFFFAOYSA-N,OXPLLFKSCODFPH,O=C(CC1CCCC1)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,-5.6915764808654785,0.2878531217575073,2.38596248626709,3.6691770553588863,2.444668769836426,0.873691737651825,1.0,1.0,0.7777777910232544,0.0,2.4119205474853516,0.0,0.0,2.725771427154541,0.0,0.0,0.7441974878311157,0.0,0.0,11.0,25.0,2.0,1.0,0.0,0.2090839743614196,-5.6915764808654785
OYAFGFKQIQVEQH-UHFFFAOYSA-N,OYAFGFKQIQVEQH,Cc1ccc(NC(=O)CN2CCCCCC2)c(Br)c1,geom_drugs,True,batch5,-6.57968807220459,0.282024085521698,1.079563021659851,2.480086088180542,3.153928756713867,0.9657061100006104,1.0,1.0,0.8421052694320679,0.0,2.422769069671631,0.0,0.0484092012047767,4.112514495849609,0.0,0.1192244365811348,0.9241376519203186,0.0,0.0,3.0,23.0,3.0,1.0,0.0,0.2123955935239792,-6.57968807220459
OYHDMXUZYZWYHJ-UHFFFAOYSA-N,OYHDMXUZYZWYHJ,Cc1ccc(C)c(NC(=S)NCc2cccn2C)c1,geom_drugs,True,batch5,-5.948933124542236,0.2572285532951355,1.982775092124939,3.1780805587768555,2.9512948989868164,0.9321576952934264,1.0,1.0,0.7894737124443054,1.0,2.050581693649292,0.0,0.0,2.877241373062134,0.0,0.0,0.8045711517333984,0.0,0.0,10.0,23.0,3.0,3.0,0.0,0.1643763184547424,-5.948933124542236
OYIPHOCMOHVNTH-UHFFFAOYSA-N,OYIPHOCMOHVNTH,CCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1,geom_drugs,True,batch5,-6.667051792144775,0.269278734922409,2.294673442840576,3.6575865745544434,2.513491153717041,0.8940501809120178,1.0,1.0,0.6666666865348816,1.0,1.8054704666137695,0.0,0.0,6.184957504272461,0.0,0.0,0.6955333352088928,0.0,0.0,6.0,22.0,1.0,1.0,0.0,0.1597931534051895,-6.667051792144775
OYPPVKRFBIWMSX-SXGWCWSVSA-O,OYPPVKRFBIWMSX,C[NH+](C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,geom_drugs,True,batch5,-5.219350814819336,0.2549903690814972,3.130025863647461,4.115926742553711,2.0146117210388184,0.9475842118263244,1.0,1.0,0.6842105388641357,1.0,1.7885173559188845,0.0,0.0029845193494111,6.764912128448486,0.0728238448500633,0.1431275159120559,0.4350932538509369,0.0,0.0,3.0,20.0,0.0,0.0,0.0,0.1219073981046676,-5.219350814819336
OYSCCQXOURQVRE-UHFFFAOYSA-O,OYSCCQXOURQVRE,CC(C)C(O)(CC#CC[NH+]1CCCC1)c1ccccc1,geom_drugs,True,batch5,-6.179904460906982,0.2907461822032928,0.3253876864910126,1.992331385612488,3.129476308822632,1.030681014060974,1.0,1.0,0.949999988079071,0.0,2.309171199798584,0.0,0.083341084420681,1.933648705482483,0.8544304966926575,0.1244436576962471,1.0,0.0,0.0,9.0,34.0,2.0,2.0,0.0,0.1506976783275604,-6.179904460906982
OYUVXZODCJOKND-UHFFFAOYSA-N,OYUVXZODCJOKND,Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1C,geom_drugs,True,batch5,-4.369062423706055,0.2503382563591003,3.848108530044556,5.089365005493164,2.7563939094543457,0.8286164999008179,0.7909287810325623,0.4985260963439941,0.5,1.0,2.068105936050415,0.0,0.0,4.634524345397949,0.2796184122562408,0.0,0.5281445384025574,0.0,0.0,3.0,10.0,3.0,0.0,0.0,0.1332694590091705,-4.369062423706055
OZIHTSCFUFFMLM-RVDMUPIBSA-N,OZIHTSCFUFFMLM,CC(C)NC(=O)/C(=C/c1ccco1)c1ccccc1,geom_drugs,True,batch5,-4.088726997375488,0.2828993797302246,3.9255142211914062,4.407351493835449,1.5569912195205688,0.8849892616271973,1.0,0.8973469734191895,0.5789473652839661,0.0,2.268638849258423,0.0,0.0,3.2403078079223633,0.0,0.0,0.4864248037338257,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1378246992826461,-4.088726997375488
OZISUROFJWDSRG-UHFFFAOYSA-N,OZISUROFJWDSRG,CN1CCN(c2c(N)c(=O)oc3ccccc23)CC1,geom_drugs,True,batch5,-4.734019756317139,0.2891999185085296,5.089649200439453,5.493735313415527,1.17635178565979,0.8570035696029663,0.8768834471702576,0.7279486656188965,0.4210526347160339,1.0,1.9041709899902344,0.0,0.0753166824579238,4.002999305725098,0.510937511920929,0.088491253554821,1.0,0.0,0.0,4.0,17.0,2.0,2.0,0.0180666670203208,0.1354663968086242,-4.734019756317139
OZXAIWQZLIBDPH-UHFFFAOYSA-N,OZXAIWQZLIBDPH,c1ccc2cc(OCCN3CCCC3)ccc2c1,geom_drugs,True,batch5,-6.519887447357178,0.3105771243572235,1.0992382764816284,2.7329912185668945,2.728959321975708,0.8555985689163208,1.0,1.0,0.8333333134651184,0.0,2.118774890899658,0.0,0.0305490121245384,5.6533026695251465,0.3050723075866699,0.1375525593757629,0.3654723465442657,0.0,0.0,5.0,25.0,2.0,2.0,0.0,0.1674229949712753,-6.519887447357178
PADDBNBWCSSZHO-NTCAYCPXSA-N,PADDBNBWCSSZHO,CC1CC2=C(NC(=S)NC2c2ccccc2F)/C(=C/c2ccccc2F)C1,geom_drugs,True,batch5,-6.117238998413086,0.2205832600593567,5.158942222595215,4.337128162384033,-0.2069129347801208,1.2013763189315796,0.9220743179321288,0.9220743179321288,0.3703703582286834,1.0,1.8043341636657717,0.0,0.0,5.5874481201171875,0.6426442265510559,0.0,0.6223943829536438,1.0,0.4401084184646606,6.0,18.0,0.0,2.0,0.0,0.3417869508266449,-6.117238998413086
PADDSAMWWZFBND-UHFFFAOYSA-O,PADDSAMWWZFBND,C[NH+](C)CCOC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch5,-6.2735700607299805,0.3273207545280456,0.3310320675373077,2.0007760524749756,3.373662233352661,0.8700215220451355,1.0,1.0,0.9444444179534912,0.0,2.3007547855377197,0.0,0.0838916152715683,3.3675007820129395,0.4314466714859009,0.0844821110367775,0.8390481472015381,0.0,0.0,1.0,19.0,3.0,2.0,0.0,0.127926617860794,-6.2735700607299805
PADSEXCZNDPRGR-UVTDQMKNSA-N,PADSEXCZNDPRGR,O=C(Nc1ccc(F)cc1)/C(Cl)=C/c1ccccc1,geom_drugs,True,batch5,-5.308671951293945,0.3061533272266388,0.4701557457447052,2.1721930503845215,2.979999542236328,0.8390824198722839,1.0,1.0,0.7894737124443054,0.0,2.3738584518432617,0.0,0.0,2.779101610183716,0.0,0.0,0.4722146987915039,0.0,0.0,1.0,18.0,2.0,1.0,0.0,0.122767798602581,-5.308671951293945
PAKQCVNCHGZBMU-UHFFFAOYSA-N,PAKQCVNCHGZBMU,Cc1cc(N2CCC(C)CC2)c(F)cc1[N+](=O)[O-],geom_drugs,True,batch5,-7.065568923950195,0.3124602138996124,1.4938490390777588,1.4049981832504272,2.762160062789917,0.8288458585739136,1.0,1.0,0.8333333134651184,0.0,2.2140986919403076,0.0,0.0,3.163268804550171,0.6659064292907715,0.0,0.8089003562927246,0.0,0.0,7.0,27.0,2.0,1.0,0.0,0.2793302536010742,-7.065568923950195
PALRXTFYFQKSTE-UHFFFAOYSA-N,PALRXTFYFQKSTE,CCOc1ccc(-c2cnc3n2CCCCC3)cc1,geom_drugs,True,batch5,-5.823381423950195,0.284745305776596,2.7146806716918945,3.6344692707061768,2.092956781387329,0.8992688059806824,1.0,1.0,0.7368420958518982,0.0,2.340488910675049,0.0,0.0164742469787597,6.313962936401367,0.3016457557678222,0.1860452145338058,0.4348959326744079,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.1301793605089187,-5.823381423950195
PAPPZTCYYGHSMR-UHFFFAOYSA-N,PAPPZTCYYGHSMR,O=C(NCC(=O)N1CCCC1)c1ccccc1F,geom_drugs,True,batch5,-6.08316707611084,0.3291881680488586,1.0271623134613037,2.5220189094543457,2.87275767326355,0.8041864037513733,1.0,1.0,1.0,0.0,2.2944908142089844,0.0,0.0,2.8419909477233887,0.6252854466438293,0.0,0.386967122554779,0.0,0.0,6.0,26.0,4.0,2.0,0.0,0.1730879098176956,-6.08316707611084
PAPWFHRNUGBTTM-UHFFFAOYSA-N,PAPWFHRNUGBTTM,Cc1sc(NC(=O)C2CCCO2)c(C#N)c1C,geom_drugs,True,batch5,-5.5190558433532715,0.3343508541584015,2.1152191162109375,1.650753378868103,2.2434439659118652,0.7971039414405823,1.0,0.8454599976539612,0.8235294222831726,0.0,2.2020111083984375,0.0,0.0,1.9339390993118288,0.3634801208972931,0.0,0.8217561841011047,0.0,0.0,4.0,16.0,4.0,2.0,0.0353333316743373,0.2685199379920959,-5.5190558433532715
PARNJTTUKNYKRT-UHFFFAOYSA-O,PARNJTTUKNYKRT,CC1CC(C)C[NH+](CC(=O)N2CCOCC2)C1,geom_drugs,True,batch5,-5.766117572784424,0.3041828870773315,1.1270991563796997,2.611868143081665,3.189069986343384,0.8868817090988159,1.0,1.0,0.8823529481887817,0.0,2.290576934814453,0.0,0.0490339957177639,4.2194390296936035,0.0,0.127163678407669,0.5408303737640381,0.0,0.0,7.0,26.0,4.0,2.0,0.0,0.1157855987548828,-5.766117572784424
PAYKLHWMLACKAE-UHFFFAOYSA-N,PAYKLHWMLACKAE,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)=NCC2,geom_drugs,True,batch5,-5.211385250091553,0.2798025906085968,4.874037265777588,5.222372531890869,0.9956061244010924,0.958308219909668,0.8688662052154541,0.7814270853996277,0.4761904776096344,2.0,1.723804593086243,0.0,0.1578928232192993,3.69122576713562,0.6344916820526123,0.1677109748125076,1.0,0.0,0.0,2.0,13.0,1.0,0.0,0.0,0.1647053956985473,-5.211385250091553
PBCVLDWUVBMURW-UHFFFAOYSA-O,PBCVLDWUVBMURW,CC(C)(C)c1nc(C[NH+]2CCOCC2)ccc1O,geom_drugs,True,batch5,-4.6256327629089355,0.2761930823326111,2.969494581222534,3.93066143989563,2.267216920852661,0.9024516344070436,1.0,1.0,0.6666666865348816,0.0,2.259877443313598,0.0,0.0,3.2025506496429443,0.0,0.0,0.3768108487129211,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.0989873632788658,-4.6256327629089355
PBJCHMDKVHLZPM-UHFFFAOYSA-N,PBJCHMDKVHLZPM,CN1C(c2ccccc2)CC(=NO)CC1c1ccccc1,geom_drugs,True,batch5,-5.57659387588501,0.2611022293567657,3.620222330093384,4.344293117523193,1.6748167276382446,0.979125440120697,1.0,1.0,0.523809552192688,1.0,2.000709295272827,0.0,0.0286707784980535,4.891300201416016,0.241388201713562,0.1172314137220382,1.0,0.0,0.0,3.0,22.0,1.0,2.0,0.0,0.1445581167936325,-5.57659387588501
PBLXFXOUOKWVPF-UHFFFAOYSA-O,PBLXFXOUOKWVPF,CC1CCCCC1[NH2+]CC#CCOc1ccc(Cl)cc1,geom_drugs,True,batch5,-4.7710957527160645,0.2734738886356354,4.558630466461182,3.7197439670562744,0.2975944280624389,1.0199283361434937,1.0,1.0,0.5,0.0,2.293529272079468,0.0,0.0433340929448604,4.479358673095703,0.1582808941602707,0.1304873675107956,0.8161150217056274,0.0,0.0,12.0,23.0,1.0,0.0,0.0,0.1643067151308059,-4.7710957527160645
PBMHKQHZPJCSAT-UHFFFAOYSA-N,PBMHKQHZPJCSAT,COc1ccc(Cl)cc1C(=O)Nc1cccnc1Cl,geom_drugs,True,batch5,-4.794342041015625,0.2995968461036682,2.232377767562866,3.5125298500061035,2.5208051204681396,0.8504946231842041,1.0,0.85518878698349,0.7368420958518982,0.0,2.2792422771453857,0.0,0.0,3.2656168937683105,0.4657855629920959,0.0,0.6814603209495544,0.0,0.0,3.0,14.0,4.0,2.0,0.0,0.1332941502332687,-4.794342041015625
PBNSXSFKWZXGJI-UHFFFAOYSA-N,PBNSXSFKWZXGJI,CN1OC(c2ccccc2)=C(CO)C1c1ccccc1,geom_drugs,True,batch5,-5.74776554107666,0.2735914587974548,2.1609597206115723,3.366676568984986,2.8903934955596924,0.9101362228393556,1.0,1.0,0.75,0.0,2.192673921585083,0.0,0.0,1.1546404361724854,0.7724152207374573,0.0,1.0,1.0,0.3678482472896576,7.0,23.0,3.0,2.0,0.0,0.1919915229082107,-5.74776554107666
PBUOVTFGZAHTAW-UHFFFAOYSA-N,PBUOVTFGZAHTAW,COc1ccc(CNc2nccs2)cc1OC,geom_drugs,True,batch5,-5.055250644683838,0.3056233823299408,3.455690622329712,3.9846370220184326,1.7607975006103516,0.7962437272071838,0.8825435638427734,0.6460495591163635,0.5882353186607361,0.0,2.213371515274048,0.0,0.0,2.8905298709869385,0.0,0.0,0.7533124685287476,0.0,0.0,2.0,12.0,2.0,2.0,0.0,0.1555628776550293,-5.055250644683838
PCJSAHQBLMTSSL-UHFFFAOYSA-O,PCJSAHQBLMTSSL,CC(C)C(O)(C#CC[NH+]1CCCC1)c1ccccc1,geom_drugs,True,batch5,-5.3619065284729,0.2872518301010132,2.7904040813446045,2.1271331310272217,2.435537815093994,0.9687741994857788,1.0,1.0,0.6842105388641357,1.0,1.6397149562835691,0.0,0.0833600610494613,1.620180368423462,0.3809696733951568,0.1555748283863067,1.0,0.0,0.0,8.0,22.0,2.0,2.0,0.0,0.1051190271973609,-5.3619065284729
PCNIQQGPMLEQEY-UHFFFAOYSA-N,PCNIQQGPMLEQEY,Cc1cccc(C)c1NC(=S)NC(C)(C)CO,geom_drugs,True,batch5,-5.640040397644043,0.2651638388633728,3.236583709716797,4.203581809997559,2.534724473953247,0.879684567451477,1.0,0.8973469734191895,0.6470588445663452,2.0,1.7972456216812134,0.0,0.0,6.930392742156982,0.0,0.0,0.5776547193527222,0.0,0.0,7.0,18.0,1.0,2.0,0.0,0.3802421689033508,-5.640040397644043
PCTFQAFWZPULIH-AATRIKPKSA-N,PCTFQAFWZPULIH,COCCNC(=O)/C=C/c1c(Cl)cccc1Cl,geom_drugs,True,batch5,-5.968647480010986,0.2983866035938263,1.640591025352478,3.211667537689209,2.571610450744629,0.8353835344314575,1.0,0.9686915278434752,0.7647058963775635,1.0,2.074993371963501,0.0,0.0,3.8222405910491943,0.4194094538688659,0.0,0.7923900485038757,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.2605504989624023,-5.968647480010986
PCVKCLONLDZDTB-UHFFFAOYSA-N,PCVKCLONLDZDTB,O=c1[nH]c(N2CCc3ccccc3C2)nc2c1CCC2,geom_drugs,True,batch5,-6.773597717285156,0.2748888731002807,2.3467986583709717,3.4865641593933105,2.6790754795074463,0.8803154230117798,1.0,1.0,0.699999988079071,1.0,2.0870792865753174,0.0,0.0,6.5440144538879395,0.0,0.0,0.4346482753753662,0.0,0.0,3.0,20.0,3.0,0.0,0.0,0.1458100378513336,-6.773597717285156
PDIGLVOXXHQAHD-UHFFFAOYSA-N,PDIGLVOXXHQAHD,Cn1nccc1C(=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch5,-5.35053014755249,0.3639086782932281,2.467233419418335,1.5726313591003418,2.011834144592285,0.7467813491821289,1.0,0.7935730814933777,0.7222222089767456,1.0,1.9552487134933472,0.0,0.0,2.9462738037109375,0.7338752746582031,0.0,0.3080101013183594,1.0,0.99516099691391,7.0,14.0,4.0,3.0,0.0597777776420116,0.136446014046669,-5.35053014755249
PDJKTJRIVHHRDK-ZSOIEALJSA-N,PDJKTJRIVHHRDK,O=C(N/N=C\C1CC=CCC1)c1ccc(Br)o1,geom_drugs,True,batch5,-4.801509380340576,0.3105503916740417,4.555990695953369,5.696270942687988,2.9221205711364746,0.8043010830879211,0.924701690673828,0.7757669687271118,0.529411792755127,0.0,2.258622646331787,0.0,0.0005982142756693,7.015110015869141,0.0607876665890216,0.045517973601818,0.4669764041900635,0.0,0.0,3.0,17.0,2.0,0.0,0.0,0.1622061431407928,-4.801509380340576
PDRVEKDWFVHSDM-UHFFFAOYSA-N,PDRVEKDWFVHSDM,CCC1(CC)N([O-])C(C)=C(c2ccccc2)[N+]1=O,geom_drugs,True,batch5,-7.606813907623291,0.286973774433136,0.3902657330036163,1.8711663484573364,3.118889808654785,0.8642867207527161,1.0,1.0,1.0,1.0,2.0547542572021484,0.0,0.010257831774652,2.0326976776123047,0.4497117698192596,0.0144210681319236,0.1956269741058349,1.0,0.9626248478889464,14.0,29.0,4.0,0.0,0.0,0.1803960353136062,-7.606813907623291
PDTBVIHJAGCJPH-UHFFFAOYSA-O,PDTBVIHJAGCJPH,CC(Cc1ccccc1)[NH2+]Cc1ccccc1O,geom_drugs,True,batch5,-6.239371299743652,0.2763659656047821,2.9490880966186523,3.80671763420105,1.787031888961792,0.8771325945854187,1.0,1.0,0.6666666865348816,2.0,1.6839193105697632,0.0,0.0223867520689964,5.312041282653809,0.0,0.1365643590688705,0.7010076642036438,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.3630834221839905,-6.239371299743652
PDTOTHBFFKAJDC-UHFFFAOYSA-N,PDTOTHBFFKAJDC,CCc1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2,geom_drugs,True,batch5,-5.472842693328857,0.2676363289356231,4.417960166931152,4.991866111755371,1.4323114156723022,0.8622795939445496,0.937087893486023,0.8495286703109741,0.5,1.0,1.789082169532776,0.0,0.0,8.405359268188477,0.2539983689785003,0.0,0.3996481299400329,0.0,0.0,5.0,18.0,0.0,1.0,0.0,0.2276975512504577,-5.472842693328857
PDXXUMSNHGABLG-UHFFFAOYSA-N,PDXXUMSNHGABLG,CCC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.576202392578125,0.2924760580062866,2.796353578567505,3.3787026405334473,1.8708492517471311,0.9436559081077576,1.0,1.0,0.6666666865348816,0.0,2.3247339725494385,0.0,0.0621774606406688,2.8147964477539062,0.6399959325790405,0.0645272731781005,0.552734911441803,0.0,0.0,9.0,22.0,3.0,0.0,0.0,0.1683225631713867,-5.576202392578125
PEDAJVYCBFXCPV-UHFFFAOYSA-N,PEDAJVYCBFXCPV,CN(C)CCNc1c2c(nc3ccccc13)CCC2,geom_drugs,True,batch5,-4.393901348114014,0.2600891888141632,4.8731536865234375,5.323867321014404,1.5493667125701904,0.9118566513061525,0.9287703633308412,0.753892183303833,0.4210526347160339,0.0,2.2613065242767334,0.0,0.0107989450916647,6.00916051864624,0.0462412014603614,0.1553128212690353,0.5543190836906433,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.1824042499065399,-4.393901348114014
PEFIVMPSAKGNOP-UHFFFAOYSA-N,PEFIVMPSAKGNOP,CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1,geom_drugs,True,batch5,-4.392869472503662,0.3221879601478576,4.303506851196289,3.8410143852233887,0.5996084213256836,0.941247284412384,1.0,0.8795408606529236,0.449999988079071,0.0,2.3235065937042236,0.0,0.127001091837883,2.4824397563934326,0.7459906935691833,0.1444478929042816,1.0,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1194893047213554,-4.392869472503662
PEGAJXDFGSTJQX-UHFFFAOYSA-N,PEGAJXDFGSTJQX,CCc1c(-c2ccccc2)nc2sc3c(c2c1N)CCCC3,geom_drugs,True,batch5,-6.028351783752441,0.2626645863056183,3.9018092155456543,4.060607433319092,1.3008917570114136,1.0274982452392578,1.0,1.0,0.6818181872367859,2.0,2.0037200450897217,0.0,0.0649310424923896,4.406599998474121,0.0,0.1868757605552673,0.6810756921768188,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.1555193215608596,-6.028351783752441
PEHAJFDCTXMTCO-UHFFFAOYSA-N,PEHAJFDCTXMTCO,O=C(NC1CCCc2ccccc21)c1cc(Cl)ccn1,geom_drugs,True,batch5,-4.8816962242126465,0.2166435271501541,4.467893123626709,4.224756240844727,1.226560115814209,0.9105949997901917,0.8128035664558411,0.6079601049423218,0.5,1.0,1.9076731204986572,0.0,0.0,4.596801280975342,0.2487343400716781,0.0,0.8272841572761536,0.0,0.0,5.0,10.0,3.0,1.0,0.0,0.154886245727539,-4.8816962242126465
PEHPETIGCGDZAV-UHFFFAOYSA-O,PEHPETIGCGDZAV,C[NH+](C)C(Cc1ccccc1)C(=O)c1ccccc1,geom_drugs,True,batch5,-5.489102363586426,0.2901994287967682,1.1318217515945437,2.5091898441314697,3.0281832218170166,0.9239856600761414,1.0,1.0,0.8421052694320679,0.0,2.1884357929229736,0.0,0.0462015457451343,2.7755160331726074,0.0,0.0966607257723808,0.536200761795044,0.0,0.0,5.0,29.0,2.0,1.0,0.0,0.1676245480775833,-5.489102363586426
PEMDHSPIWFGGFK-UHFFFAOYSA-N,PEMDHSPIWFGGFK,COc1cccc(C(=O)NC2CCSC2=O)c1,geom_drugs,True,batch5,-5.455307960510254,0.343566745519638,2.9217100143432617,3.4390869140625,1.4281408786773682,0.7848888635635376,1.0,0.7457547783851624,0.7058823704719543,0.0,2.209885597229004,0.0,0.0,3.796471118927002,0.2781936526298523,0.0,0.1141080632805824,0.0,0.0,11.0,14.0,3.0,2.0,0.0,0.1453850269317627,-5.455307960510254
PERIEXQXFGPQDM-UHFFFAOYSA-N,PERIEXQXFGPQDM,COC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-4.96348762512207,0.3460791110992431,1.112526774406433,2.5189857482910156,3.0867249965667725,0.7990824580192566,1.0,0.9192217588424684,0.8235294222831726,0.0,2.3093514442443848,0.0,0.0292996726930141,1.9641104936599731,0.6944301724433899,0.0429240390658378,0.9653061628341676,0.0,0.0,4.0,17.0,4.0,2.0,0.0,0.1495802104473114,-4.96348762512207
PFACYQGEUZNICP-UHFFFAOYSA-N,PFACYQGEUZNICP,C=C(C)Cn1c(CNC(C)=O)nc2ccccc21,geom_drugs,True,batch5,-6.05911111831665,0.2928222119808197,2.881222724914551,3.956583261489868,2.153496265411377,0.8423512578010559,0.9943947792053224,0.8714034557342529,0.6111111044883728,1.0,1.762659788131714,0.0,0.0,4.981137752532959,0.5722074508666992,0.0,0.5354987382888794,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.1186182796955108,-6.05911111831665
PFCJNJMITFTBIJ-UHFFFAOYSA-N,PFCJNJMITFTBIJ,CCC(=O)NC(=S)Nc1c(C)cc(Br)cc1C,geom_drugs,True,batch5,-5.386858940124512,0.2910590171813965,1.2470415830612185,1.3511806726455688,2.407451629638672,0.8669247031211853,1.0,1.0,0.8823529481887817,0.0,2.101539373397827,0.0,0.0,3.974883794784546,0.6657946109771729,0.0,0.4821568429470062,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.2291514277458191,-5.386858940124512
PFKHLXGGIWJUPL-UHFFFAOYSA-N,PFKHLXGGIWJUPL,CC(C)(C)c1ccc(C(=O)Nc2ccccc2Cl)cc1,geom_drugs,True,batch5,-5.8057146072387695,0.2607861757278442,1.8991410732269287,3.305586576461792,2.39107084274292,0.9624946117401124,1.0,1.0,0.800000011920929,0.0,2.3806087970733643,0.0,0.0,3.0592424869537354,0.0,0.0,0.4083759784698486,0.0,0.0,1.0,22.0,2.0,1.0,0.0,0.1330644190311432,-5.8057146072387695
PFOHMOSUHWDDIM-UHFFFAOYSA-N,PFOHMOSUHWDDIM,CC(C)(C)NC(=O)C1CC(=O)OC12CCCCC2,geom_drugs,True,batch5,-5.424117565155029,0.2793797552585602,3.620151281356811,4.365036964416504,1.791243553161621,0.9001003503799438,1.0,1.0,0.6111111044883728,0.0,2.238121032714844,0.0,0.0052198078483343,6.111082553863525,0.3396359980106354,0.043426115065813,0.6690607666969299,0.0,0.0,4.0,22.0,2.0,0.0,0.0,0.1585866957902908,-5.424117565155029
PGHMALBLBLGLAF-UHFFFAOYSA-N,PGHMALBLBLGLAF,N#CC(c1ccc(=O)[nH]n1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-4.562058448791504,0.2633113861083984,4.068486213684082,2.996379852294922,0.7661880850791931,0.7943512797355652,0.7076653242111206,0.7076653242111206,0.4444444477558136,0.0,2.373634099960327,0.0,0.0,6.020569324493408,0.9020698070526124,0.0,0.4821631908416748,1.0,0.3097342848777771,6.0,11.0,0.0,0.0,0.0,0.1516395956277847,-4.562058448791504
PGOGRWWFIZEGJL-UHFFFAOYSA-N,PGOGRWWFIZEGJL,CC(CC(=O)Nc1cccc(Cl)c1)c1ccccc1,geom_drugs,True,batch5,-6.151926517486572,0.2658415138721466,1.9051204919815063,1.51032555103302,1.9326883554458616,0.9034551978111268,1.0,1.0,0.7368420958518982,1.0,1.8966275453567505,0.0,0.0,2.0265281200408936,0.4668440818786621,0.0,0.3326461613178253,0.0,0.0,10.0,24.0,2.0,1.0,0.0,0.1625040620565414,-6.151926517486572
PGQLWUARJSRWOT-UHFFFAOYSA-N,PGQLWUARJSRWOT,O=C1CC(c2ccc(Cl)cc2)c2c(O)cc(O)cc2O1,geom_drugs,True,batch5,-5.807532787322998,0.2758505940437317,4.113547325134277,4.33151912689209,1.0973275899887085,0.8564587831497192,0.9370409846305848,0.8811323046684265,0.550000011920929,1.0,1.7006800174713137,0.0,0.0115920640528202,5.532297611236572,0.387274831533432,0.0451605431735515,0.8114137649536133,0.0,0.0,2.0,15.0,1.0,2.0,0.0281666666269302,0.1514506042003631,-5.807532787322998
PHECXNWAUDAWII-VQHVLOKHSA-N,PHECXNWAUDAWII,O=C(/C=C/c1ccccc1)NC1CC2CCC1C2,geom_drugs,True,batch5,-5.716531276702881,0.2694019377231598,4.589003086090088,4.319083213806152,0.1378063708543777,0.8568315505981445,0.9328991174697876,0.8454599976539612,0.5555555820465088,1.0,1.94044291973114,0.0,0.0,4.981123447418213,0.4108710885047912,0.0,0.4315745532512665,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1127442941069603,-5.716531276702881
PHFRDVRIYGMOQT-UHFFFAOYSA-N,PHFRDVRIYGMOQT,Cc1cccc(CN2CCc3c([nH]c4ccccc34)C2C(C)(C)C)n1,geom_drugs,True,batch5,-5.737433433532715,0.241218015551567,4.448988437652588,5.494967460632324,2.1609416007995605,1.1930322647094729,1.0,0.94516521692276,0.4399999976158142,1.0,1.9517278671264648,0.0,0.0025273715145885,6.540395736694336,0.191088005900383,0.0822602361440658,0.8701410293579102,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.119053803384304,-5.737433433532715
PHQOOAAXUWVOHH-UHFFFAOYSA-N,PHQOOAAXUWVOHH,Cc1cccc(NC(=S)NCc2ccccc2)c1C,geom_drugs,True,batch5,-5.813209056854248,0.2587135732173919,3.5384955406188965,4.466513633728027,2.279081106185913,0.9265089631080629,1.0,0.8973469734191895,0.6315789222717285,1.0,1.888224959373474,0.0,0.0,4.0801544189453125,0.4306461215019226,0.0,0.487279862165451,0.0,0.0,11.0,18.0,2.0,2.0,0.0,0.2152528166770935,-5.813209056854248
PHWCGUDNVRARSB-UHFFFAOYSA-N,PHWCGUDNVRARSB,Cc1cccc(N=Cc2c(O)cc(C)oc2=O)c1,geom_drugs,True,batch5,-5.409788131713867,0.3469273447990417,1.8947991132736208,3.0575509071350098,2.963636875152588,0.791283130645752,1.0,0.9192217588424684,0.7777777910232544,0.0,2.2917182445526123,0.0,0.0182902850210666,1.2427023649215698,0.7107341289520264,0.0476614832878112,0.8291690349578857,0.0,0.0,6.0,16.0,4.0,2.0,0.0466666668653488,0.1311919540166854,-5.409788131713867
PHXXNOOSGAGIII-UHFFFAOYSA-N,PHXXNOOSGAGIII,O=C(NC1C2CC3CC(C2)CC1C3)C1CCCCC1,geom_drugs,True,batch5,-6.439370632171631,0.2618916034698486,2.582380533218384,4.08255672454834,2.3712611198425293,0.9563871026039124,1.0,1.0,0.6842105388641357,0.0,2.2692739963531494,0.0,0.0,4.757589817047119,0.2139483392238617,0.0,0.7308959364891052,0.0,0.0,9.0,27.0,2.0,0.0,0.0,0.1287553310394287,-6.439370632171631
PHYAOSLAMQIOAR-UHFFFAOYSA-O,PHYAOSLAMQIOAR,C[NH+](C)CCCC(C)(O)C(C)(C)c1ccccc1,geom_drugs,True,batch5,-6.726315498352051,0.2764731049537658,0.3532558381557464,1.627496600151062,3.4189584255218506,0.9854910373687744,1.0,1.0,0.8333333134651184,0.0,2.434742212295532,0.0,0.042474191635847,5.3975300788879395,0.6211825609207153,0.1420502811670303,0.2840611636638641,0.0,0.0,15.0,35.0,1.0,2.0,0.0,0.1711753755807876,-6.726315498352051
PIIRFUHWRWGDOT-UHFFFAOYSA-N,PIIRFUHWRWGDOT,Cc1ccccc1N=CC1=C(O)c2ccccc2C1=O,geom_drugs,True,batch5,-7.094071865081787,0.292729765176773,1.2277759313583374,2.5541622638702393,2.915865898132324,0.8635412454605103,1.0,1.0,0.8500000238418579,0.0,2.288158416748047,0.0,0.0,1.8339359760284424,0.2913508713245392,0.0,0.8023346066474915,0.0,0.0,2.0,20.0,3.0,1.0,0.0,0.1755019873380661,-7.094071865081787
PIJVFDBKTWXHHD-HIFRSBDPSA-O,PIJVFDBKTWXHHD,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C,geom_drugs,True,batch5,-5.938388824462891,0.2818765342235565,1.6900464296340942,3.1360459327697754,3.0408027172088623,0.9468674063682556,1.0,1.0,0.800000011920929,0.0,2.192181348800659,0.0,0.0401719696819782,3.1016879081726074,0.0,0.080538310110569,0.0746945664286613,0.0,0.0,13.0,30.0,3.0,2.0,0.0,0.8669143915176392,-5.938388824462891
PIJVFDBKTWXHHD-UHFFFAOYSA-O,PIJVFDBKTWXHHD,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1[NH+]2C,geom_drugs,True,batch5,-5.865159034729004,0.2757167518138885,1.9344631433486936,0.9486409425735474,2.3040895462036133,0.9468674063682556,1.0,1.0,0.800000011920929,0.0,2.302051782608032,0.0,0.0264836028218269,1.0524028539657593,0.9566254615783693,0.0838952660560607,1.0,0.0,0.0,14.0,30.0,3.0,3.0,0.0,0.3674982488155365,-5.865159034729004
PIUGYHYJINDITQ-UHFFFAOYSA-N,PIUGYHYJINDITQ,CC1(C)CC(=O)C=C(Nc2ccc(Br)cn2)C1,geom_drugs,True,batch5,-5.760621070861816,0.2888507843017578,2.7027320861816406,3.966873168945313,2.261626958847046,0.8289319276809692,0.9457808136940002,0.7968460321426392,0.6470588445663452,1.0,1.881664752960205,0.0,0.0,6.306610584259033,0.0,0.0,0.6269797086715698,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.142563134431839,-5.760621070861816
PIUQACHKTIOCKS-UHFFFAOYSA-N,PIUQACHKTIOCKS,CCC(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,geom_drugs,True,batch5,-5.275333404541016,0.2918179631233215,3.777226686477661,4.5150465965271,1.6835795640945437,0.865376353263855,1.0,0.94516521692276,0.6315789222717285,0.0,2.328025579452514,0.0,0.0,7.577722549438477,0.1646167933940887,0.0,0.5312575101852417,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1542118787765503,-5.275333404541016
PJDOAEUOIPOPRO-UHFFFAOYSA-N,PJDOAEUOIPOPRO,Cc1ccc2cc(CNC(C)(C)C)c(=O)[nH]c2c1,geom_drugs,True,batch5,-6.541958808898926,0.3248383700847626,1.5923961400985718,3.0527684688568115,2.695714950561523,0.875899612903595,1.0,1.0,0.8333333134651184,0.0,2.148852825164795,0.0,0.0844273790717125,2.1133008003234863,0.5316037535667419,0.1134225875139236,0.0828000828623771,0.0,0.0,13.0,25.0,3.0,2.0,0.0,0.1657490879297256,-6.541958808898926
PJMOPMXQAVHCTP-UHFFFAOYSA-N,PJMOPMXQAVHCTP,CCOC(=O)C1=C(O)CSC1=Nc1ccccc1,geom_drugs,True,batch5,-4.755664348602295,0.3082284033298492,3.5291824340820312,4.241452693939209,1.51396906375885,0.8179211616516113,0.9507184028625488,0.7198113203048706,0.6111111044883728,0.0,2.1601247787475586,0.0,0.0020732425618916,6.3164896965026855,0.2034562677145004,0.047011312097311,0.794880211353302,0.0,0.0,5.0,13.0,2.0,2.0,0.0,0.1711796224117279,-4.755664348602295
PJOXBEZJKYAFOR-UHFFFAOYSA-N,PJOXBEZJKYAFOR,O=C1CN(C(=O)c2cc(Br)c(Br)s2)c2ccccc2N1,geom_drugs,True,batch5,-3.979055643081665,0.254912406206131,4.655669689178467,4.591062068939209,0.7963140606880188,0.9148960709571838,0.93132084608078,0.7263572216033936,0.550000011920929,0.0,2.5520594120025635,0.0,0.0,4.858871936798096,0.261223554611206,0.0,0.6172685027122498,0.0,0.0,3.0,10.0,2.0,1.0,0.0,0.184147760272026,-3.979055643081665
PJPOOMYBVMXMQA-UHFFFAOYSA-N,PJPOOMYBVMXMQA,CN1CCN(c2nc3ccccc3c(=O)n2-c2ccccc2)CC1,geom_drugs,True,batch5,-6.036505222320557,0.251742959022522,3.4692912101745605,4.470038414001465,2.0677335262298584,1.064401388168335,1.0,0.86733478307724,0.5833333134651184,0.0,2.1270956993103027,0.0,0.0001885644014691,8.051713943481445,0.1577832549810409,0.1355870068073272,0.2712385654449463,0.0,0.0,4.0,15.0,4.0,1.0,0.0,0.1461202949285507,-6.036505222320557
PJTFGPOOLJITBC-PEZBUJJGSA-N,PJTFGPOOLJITBC,CCCn1c(C)cs/c1=N\C(=S)Nc1ccccc1,geom_drugs,True,batch5,-5.85324764251709,0.2707335948944092,3.560112476348877,4.182219505310059,1.3346457481384275,0.9399282932281494,1.0,0.8754721879959106,0.6842105388641357,1.0,1.9819592237472536,0.0,0.0342063345015049,4.129494667053223,0.0,0.0849062800407409,0.3169931471347809,0.0,0.0,11.0,19.0,3.0,1.0,0.0,0.2816821038722992,-5.85324764251709
PJUMNUDFSPJIPK-UHFFFAOYSA-N,PJUMNUDFSPJIPK,Cn1ncc(Br)c1C(=O)Nc1ccc(Br)cn1,geom_drugs,True,batch5,-5.138612270355225,0.3460245430469513,0.8761757016181946,1.680567741394043,3.3629961013793945,0.7817060947418213,1.0,0.9962564706802368,0.9411764740943908,0.0,2.2079427242279053,0.0,0.0,2.573601722717285,0.0,0.0,0.5860550999641418,0.0,0.0,4.0,17.0,5.0,1.0,0.0,0.2815697789192199,-5.138612270355225
PJVYEPKTCPHMAN-UHFFFAOYSA-N,PJVYEPKTCPHMAN,COCC(=O)NC(C)c1nc2ccccc2[nH]1,geom_drugs,True,batch5,-4.633495330810547,0.342831403017044,2.819706678390503,3.8413922786712646,2.9329915046691895,0.773017942905426,1.0,0.676061749458313,0.6470588445663452,1.0,1.863219976425171,0.0,0.0,1.5876705646514893,0.4077941477298736,0.0,1.0,0.0,0.0,7.0,15.0,5.0,3.0,0.1168333366513252,0.154827669262886,-4.633495330810547
PKBBFCXERWRCIM-UHFFFAOYSA-N,PKBBFCXERWRCIM,CCN1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,geom_drugs,True,batch5,-6.494850158691406,0.2989816665649414,0.6698930263519287,2.090055465698242,2.902445077896118,0.8986953496932983,1.0,1.0,0.75,0.0,2.301259994506836,0.0,0.0476459898054599,2.2737176418304443,0.9488162994384766,0.0590449012815952,1.0,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.1398165673017501,-6.494850158691406
PKLSEHPDSDVWKT-UHFFFAOYSA-N,PKLSEHPDSDVWKT,Cc1ccc(NC(=O)Nc2cc(C)on2)cc1,geom_drugs,True,batch5,-5.231112003326416,0.3710255920886993,2.8785126209259033,3.687865734100342,1.6169044971466064,0.7536057233810425,0.9765417575836182,0.7716982960700989,0.6470588445663452,1.0,1.847768187522888,0.0,0.0411098673939704,3.7167234420776367,0.4192237257957458,0.0439476408064365,0.4108985662460327,0.0,0.0,5.0,15.0,3.0,1.0,0.0715999975800514,0.1642390787601471,-5.231112003326416
PKPSWDNMWOYYEX-UHFFFAOYSA-N,PKPSWDNMWOYYEX,COc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1,geom_drugs,True,batch5,-5.905755519866943,0.2958090901374817,2.3468801975250244,3.653592109680176,2.9297971725463867,0.8396846055984497,1.0,1.0,0.699999988079071,1.0,1.9568122625350952,0.0,3.191684663761407e-05,7.7535400390625,0.0,0.0113839898258447,0.399665892124176,0.0,0.0,4.0,19.0,3.0,3.0,0.0,0.1639303267002105,-5.905755519866943
PKRYGPVXTYJRKR-UHFFFAOYSA-N,PKRYGPVXTYJRKR,Cc1c(C(=O)NC2CCCCC2)oc2ccccc12,geom_drugs,True,batch5,-5.601027488708496,0.2826135158538818,0.6963778734207153,1.5962507724761963,3.0021026134490967,0.8856773972511292,1.0,1.0,0.8947368264198303,0.0,2.464027404785156,0.0,0.0,1.8330078125,0.2503782510757446,0.0,0.7912060618400574,0.0,0.0,2.0,24.0,3.0,2.0,0.0,0.1729985028505325,-5.601027488708496
PKSGUSSZBFEDTL-UYRXBGFRSA-N,PKSGUSSZBFEDTL,Cc1cc(C)nc(N/N=C2/CCSc3ccc(F)cc32)n1,geom_drugs,True,batch5,-3.2495062351226807,0.1582487374544143,6.055925369262695,5.928335666656494,-0.1818612068891525,0.9393261671066284,0.5710717439651489,0.5710717439651489,0.3333333432674408,0.0,2.1695444583892822,0.0,0.0,7.416046619415283,0.3530492484569549,0.0,0.6256954073905945,0.0,0.0,1.0,10.0,0.0,0.0,0.0,0.4623653590679168,-3.2495062351226807
PKSMJMHTXOKKBL-UHFFFAOYSA-N,PKSMJMHTXOKKBL,Cc1ccc(Cl)cc1NC(=O)Nn1cnnc1,geom_drugs,True,batch5,-5.92079496383667,0.3830581605434418,0.6711692810058594,2.4068102836608887,2.9720404148101807,0.747297465801239,1.0,1.0,0.9411764740943908,0.0,2.280662775039673,0.0,0.0212594121694564,3.2561159133911133,0.0,0.0425523109734058,0.3188666403293609,0.0,0.0,2.0,19.0,5.0,1.0,0.1644444465637207,0.1248692497611045,-5.92079496383667
PKTTZLOKYWXRQV-KAMYIIQDSA-N,PKTTZLOKYWXRQV,O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1,geom_drugs,True,batch5,-5.309245586395264,0.2719570994377136,4.019036769866943,4.38511848449707,1.2134062051773071,0.848344087600708,0.92465478181839,0.7198113203048706,0.550000011920929,1.0,1.9683752059936523,0.0,0.0,4.342269420623779,0.3320064544677734,0.0,0.8397089838981628,0.0,0.0,5.0,13.0,3.0,0.0,0.0,0.1784960478544235,-5.309245586395264
PKXGDYSGFVAGSX-UHFFFAOYSA-N,PKXGDYSGFVAGSX,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1Cl,geom_drugs,True,batch5,-4.269364356994629,0.1804063022136688,5.676285266876221,5.763371467590332,1.136736512184143,1.004874587059021,0.735020101070404,0.4985260963439941,0.380952388048172,1.0,2.0256521701812744,0.0,0.0031448868103325,6.400381088256836,0.3575403988361358,0.040706492960453,0.6152525544166565,0.0,0.0,2.0,10.0,2.0,2.0,0.0,0.1340855211019516,-4.269364356994629
PLDGONCVKAQVNI-UHFFFAOYSA-N,PLDGONCVKAQVNI,CSc1ncccc1C(=O)Nc1cc(C)ccn1,geom_drugs,True,batch5,-5.3538432121276855,0.3153758347034454,0.6346330642700195,2.276369571685791,3.2388916015625,0.8243154287338257,1.0,1.0,0.9444444179534912,0.0,2.3054749965667725,0.0,0.0,2.038658857345581,0.1575469970703125,0.0,0.7883477210998535,0.0,0.0,4.0,19.0,4.0,1.0,0.0,0.2121886312961578,-5.3538432121276855
PLHOTRPLZWARHD-UHFFFAOYSA-N,PLHOTRPLZWARHD,CC(C)c1ccc(NC(=S)N2CCN(C)CC2)cc1,geom_drugs,True,batch5,-5.950780868530273,0.2584184110164642,2.560408353805542,3.448974847793579,3.093360424041748,0.9778064489364624,1.0,1.0,0.6315789222717285,0.0,2.352240562438965,0.0,7.564494444523007e-05,8.438244819641113,0.1441530138254165,0.1442061066627502,0.5244750380516052,0.0,0.0,5.0,22.0,1.0,1.0,0.0,0.1790447831153869,-5.950780868530273
PLSUZSSOFMKWLH-UHFFFAOYSA-N,PLSUZSSOFMKWLH,O=C(NCCc1ccccc1)c1ccccc1Cl,geom_drugs,True,batch5,-5.894575595855713,0.3036559522151947,1.4531115293502808,1.5223218202590942,3.011234760284424,0.8433261513710022,1.0,1.0,0.7222222089767456,0.0,2.302255630493164,0.0,0.0,1.5911720991134644,0.4639522135257721,0.0,0.7856292724609375,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1351968795061111,-5.894575595855713
PMRCKYQHCFYIPW-TWGQIWQCSA-N,PMRCKYQHCFYIPW,N#C/C(=C(/O)C(Cl)(Cl)Cl)c1nc2ccccc2[nH]1,geom_drugs,True,batch5,-5.916136264801025,0.3193118274211883,1.6015461683273315,2.986006259918213,2.9770779609680176,0.8040143251419067,1.0,0.9046585559844972,0.8333333134651184,1.0,2.0021116733551025,0.0,0.0,1.5375306606292725,0.6464381217956543,0.0,1.0,0.0,0.0,3.0,13.0,4.0,1.0,0.2116666734218597,0.1867761760950088,-5.916136264801025
PMSVRKZIDVXHAH-UHFFFAOYSA-N,PMSVRKZIDVXHAH,Cc1ccc(NC(=O)CN2CCOCC2)c(Br)c1,geom_drugs,True,batch5,-6.011352062225342,0.284355878829956,0.8452877402305603,2.3397717475891113,2.929020404815674,0.8815484046936035,1.0,1.0,0.9444444179534912,0.0,2.1992101669311523,0.0,0.0,3.4909729957580566,0.3280468881130218,0.0,0.7204636931419373,0.0,0.0,3.0,23.0,3.0,2.0,0.0,0.2095500379800796,-6.011352062225342
PMTPYGJXVDLOSG-UHFFFAOYSA-N,PMTPYGJXVDLOSG,CN1C(=O)C(C(=O)Nc2ccccc2F)c2ccccc21,geom_drugs,True,batch5,-4.946413993835449,0.2839508056640625,2.450559616088867,3.221869945526123,1.780953884124756,0.8824946284294128,1.0,1.0,0.8095238208770752,0.0,2.3053131103515625,0.0,0.0,4.623347759246826,0.2512986361980438,0.0,1.0,0.0,0.0,0.0,18.0,4.0,2.0,0.0,0.1167576685547828,-4.946413993835449
PMUMCICNFZUWHF-UHFFFAOYSA-N,PMUMCICNFZUWHF,O=C(Cc1cccc(F)c1)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,-5.587102890014648,0.2807536423206329,0.2272881269454956,1.5341746807098389,3.2374372482299805,0.8902652263641357,1.0,1.0,0.800000011920929,0.0,2.312483549118042,0.0,0.0,1.9220291376113892,0.3396817743778229,0.0,1.0,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.167615070939064,-5.587102890014648
PMUOMFGRPVAPMX-UHFFFAOYSA-N,PMUOMFGRPVAPMX,CCC1CCCCN1Cc1ccc(OC)c(C)c1,geom_drugs,True,batch5,-5.900564670562744,0.3147569298744201,2.1540298461914062,3.4572787284851074,2.191580057144165,0.9351111054420472,1.0,1.0,0.7222222089767456,0.0,2.317786455154419,0.0,0.1072591394186019,3.357895612716675,0.59465092420578,0.1079297512769699,1.0,0.0,0.0,8.0,25.0,2.0,2.0,0.0,0.1241527646780014,-5.900564670562744
PNDUOZGTYKDOAF-UHFFFAOYSA-N,PNDUOZGTYKDOAF,S=C(NCc1cccc(Cl)c1)NC1CCCCC1,geom_drugs,True,batch5,-5.4301652908325195,0.2211085557937622,4.055081367492676,5.075859069824219,2.942126750946045,0.9241576790809632,0.8469914197921753,0.7595522999763489,0.5,1.0,1.977489352226257,0.0,0.0,6.001047611236572,0.0918152183294296,0.0,0.6139349937438965,0.0,0.0,2.0,14.0,1.0,0.0,0.0,0.2197683900594711,-5.4301652908325195
PNDYBJIWNXIUAG-UHFFFAOYSA-N,PNDYBJIWNXIUAG,CC(C)Cn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,geom_drugs,True,batch5,-6.120922565460205,0.2555690705776214,2.5912716388702393,1.9634625911712649,1.9993728399276731,1.0014337301254272,1.0,1.0,0.699999988079071,0.0,2.2444539070129395,0.0,0.0,4.883298397064209,0.4590364098548889,0.0,0.4008218944072723,0.0,0.0,14.0,31.0,2.0,1.0,0.0,0.1374325603246688,-6.120922565460205
PNZAKWLENKFGCN-UHFFFAOYSA-O,PNZAKWLENKFGCN,Fc1ccccc1CC[NH2+]Cc1cccc(Cl)c1Cl,geom_drugs,True,batch5,-6.703333377838135,0.2786706686019897,2.6292638778686523,3.4656312465667725,1.885894775390625,0.9130322337150574,1.0,1.0,0.6842105388641357,1.0,1.715834379196167,0.0,0.0355702526867389,4.877490997314453,0.2684798836708069,0.1437608301639557,1.0,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.1757120639085769,-6.703333377838135
POAUVEHBXZCMCD-UHFFFAOYSA-N,POAUVEHBXZCMCD,O=C1Nc2ccc(Br)cc2C(c2ccccc2)=NC1O,geom_drugs,True,batch5,-5.008993148803711,0.2217084765434265,4.114569187164307,3.359435558319092,1.4416829347610474,0.87693190574646,0.7813069820404053,0.7198113203048706,0.449999988079071,1.0,1.87017285823822,0.0,0.0,5.947998523712158,0.3351207375526428,0.0,0.2971538305282593,0.0,0.0,4.0,13.0,1.0,2.0,0.0070416666567325,0.1675280034542083,-5.008993148803711
POAXIHNCEUFUCA-UHFFFAOYSA-N,POAXIHNCEUFUCA,CCOc1ncccc1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch5,-4.613730430603027,0.3120341300964355,2.868072986602783,4.00792932510376,2.0402913093566895,0.8149677515029907,0.9616482853889464,0.8183004260063171,0.6315789222717285,0.0,2.2112646102905273,0.0,0.0,4.024529933929443,0.294789969921112,0.0,0.3135576546192169,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1263610124588012,-4.613730430603027
POCZFCNKSNMGGC-UHFFFAOYSA-N,POCZFCNKSNMGGC,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)cs1,geom_drugs,True,batch5,-5.760678768157959,0.2916336953639984,2.808146715164185,3.9190635681152344,2.9635815620422363,0.8468530178070068,1.0,0.7976417541503906,0.6666666865348816,1.0,2.0413665771484375,0.0,0.0,5.288284778594971,0.1291630715131759,0.0,0.6485587954521179,0.0,0.0,5.0,15.0,3.0,0.0,0.0,0.1328228414058685,-5.760678768157959
POGMJOBNLOMCME-UHFFFAOYSA-N,POGMJOBNLOMCME,CC(C)C1Cc2c(C#N)c(N)n(C)c(=S)c2CO1,geom_drugs,True,batch5,-4.674731254577637,0.279255747795105,4.3585638999938965,5.065929889678955,1.77707040309906,0.8692759871482849,0.9573243260383606,0.9014156460762024,0.5,0.0,2.29606032371521,0.0,0.0,9.029348373413086,0.0334199108183383,0.0,0.4173421859741211,0.0,0.0,7.0,20.0,1.0,1.0,0.0165416672825813,0.1732887178659439,-4.674731254577637
POKKEYSIMHQKNT-UHFFFAOYSA-N,POKKEYSIMHQKNT,CN1CCN(C(=S)c2cn(Cc3ccccc3)c3ccccc23)CC1,geom_drugs,True,batch5,-3.2664029598236084,0.2742625474929809,5.1817121505737305,5.836781024932861,3.129958152770996,1.1794122457504272,0.9644426703453064,0.7279486656188965,0.3600000143051147,0.0,2.1236040592193604,0.0,0.0734151005744934,1.6055915355682373,0.403604507446289,0.1386100053787231,1.0,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.2603693604469299,-3.2664029598236084
PORBNNZWEVXVQP-WQLSENKSSA-N,PORBNNZWEVXVQP,O=C1/C(=C/c2cccs2)SC(=S)N1c1cccc(O)c1,geom_drugs,True,batch5,-6.9553632736206055,0.2575095295906067,1.4411073923110962,2.337441682815552,3.3217575550079346,0.8987813591957092,1.0,0.86733478307724,0.699999988079071,2.0,1.794635534286499,0.0,0.0,4.031508922576904,0.6270086169242859,0.0,0.2537322640419006,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.8031737208366394,-6.9553632736206055
POYFCMNRCVMMRZ-UHFFFAOYSA-N,POYFCMNRCVMMRZ,O=C(NC1CCCCCC1)c1ccccc1-c1ccccc1,geom_drugs,True,batch5,-5.231043338775635,0.2422625869512558,4.034066200256348,4.61110258102417,1.569669485092163,1.0490895509719849,1.0,1.0,0.5,1.0,2.071446180343628,0.0,0.0,4.245079517364502,0.3805442750453949,0.0,0.6682206392288208,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1530725955963134,-5.231043338775635
POZRVZJJTULAOH-GSQPBCFPSA-N,POZRVZJJTULAOH,C#C[C@]1(O)CCC2C3CCC4=Cc5oncc5C[C@]4(C)C3CC[C@@]21C,geom_drugs,True,batch5,-6.511719703674316,0.2501253485679626,2.9771034717559814,3.4552299976348877,1.525888204574585,1.1760860681533811,1.0,1.0,0.6000000238418579,0.0,2.150944232940674,0.0,0.0,1.5100018978118896,0.979723870754242,0.0,0.2801485955715179,1.0,0.9883212447166444,8.0,30.0,1.0,1.0,0.0,0.3089459538459778,-6.511719703674316
POZRVZJJTULAOH-UHFFFAOYSA-N,POZRVZJJTULAOH,C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,geom_drugs,True,batch5,-6.100610256195068,0.2501289844512939,3.0330910682678223,4.143563747406006,2.0572237968444824,1.1749677658081057,1.0,1.0,0.6800000071525574,0.0,2.1374945640563965,0.0,0.0,3.4905009269714355,0.0241840779781341,0.0,0.3629691302776336,0.0,0.0,13.0,35.0,1.0,1.0,0.0,0.3050855100154876,-6.100610256195068
PPCYJKDOELVPCN-UHFFFAOYSA-N,PPCYJKDOELVPCN,CSc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1,geom_drugs,True,batch5,-5.38001823425293,0.2796103954315185,2.8422539234161377,3.8172624111175537,2.154066562652588,0.8699355125427246,1.0,0.7716982960700989,0.6315789222717285,1.0,1.8816518783569336,0.0,0.0,4.644449234008789,0.3929818272590637,0.0,0.4424219131469726,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1486654430627823,-5.38001823425293
PPDYGCWUBUMCPQ-UHFFFAOYSA-N,PPDYGCWUBUMCPQ,O=C1NC(=Nc2ccccc2)SC1Cc1ccccc1,geom_drugs,True,batch5,-5.686279773712158,0.2661325633525848,0.8395732045173645,1.5026216506958008,2.981501579284668,0.9026236534118652,1.0,0.8195165395736694,0.6499999761581421,1.0,1.89435613155365,0.0,0.0,1.2906430959701538,0.6736595630645752,0.0,1.0,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1306630671024322,-5.686279773712158
PPKHCCIWEGJDSZ-UHFFFAOYSA-N,PPKHCCIWEGJDSZ,Cc1cc(NC(=O)CC#N)n(-c2ccccc2)n1,geom_drugs,True,batch5,-5.436557769775391,0.3236475586891174,3.9308907985687256,4.596485614776611,1.4260834455490112,0.7881290316581726,0.9302417039871216,0.7198113203048706,0.6111111044883728,0.0,2.192497968673706,0.0,0.0,6.249749660491943,0.2995509207248688,0.0,0.6471629738807678,0.0,0.0,2.0,13.0,3.0,1.0,0.1071000024676323,0.1492004096508026,-5.436557769775391
PPNTYGWYNOBZOK-UHFFFAOYSA-N,PPNTYGWYNOBZOK,CNC(=O)Cn1c(C)cc(=O)c2cccc(OC)c21,geom_drugs,True,batch5,-3.248063087463379,0.2684679329395294,4.568182945251465,4.917280673980713,1.3177045583724976,0.8568028807640076,0.8891026377677917,0.7457547783851624,0.5263158082962036,0.0,2.1074652671813965,0.0,0.0,5.432363986968994,0.4630500376224518,0.0,0.6840085387229919,0.0,0.0,6.0,13.0,2.0,2.0,0.002199999988079,0.8228267431259155,-3.248063087463379
PPYAPWIGPKXOQI-UHFFFAOYSA-N,PPYAPWIGPKXOQI,O=C(Nc1c(F)c(F)c(F)c(F)c1F)NC1CCCCC1,geom_drugs,True,batch5,-5.2546210289001465,0.2963150441646576,4.814870357513428,4.611392498016357,0.2971614003181457,0.8684157729148865,1.0,0.8017104268074036,0.4761904776096344,1.0,1.917100429534912,0.0,0.035506471991539,4.038917064666748,0.4192730188369751,0.0423369631171226,0.4231405258178711,0.0,0.0,7.0,18.0,3.0,2.0,0.0,0.1574278622865677,-5.2546210289001465
PPZFGJNTBMTRSC-UHFFFAOYSA-N,PPZFGJNTBMTRSC,O=C(COC(=O)c1cccs1)Nc1ccccc1,geom_drugs,True,batch5,-5.307773590087891,0.3482634127140045,1.7961196899414062,1.0830658674240112,2.107231378555298,0.7951828241348267,1.0,0.7935730814933777,0.7777777910232544,0.0,2.384263753890991,0.0,0.0277510974556207,1.748166799545288,0.3703280091285705,0.0470038875937461,0.7504857182502747,1.0,0.6449449062347412,7.0,14.0,4.0,2.0,0.0,0.1575787365436554,-5.307773590087891
PQAQRYFUOZHSFF-UHFFFAOYSA-O,PQAQRYFUOZHSFF,CCOc1ccccc1C[NH2+]CC1CCCO1,geom_drugs,True,batch5,-5.2111992835998535,0.2978585064411163,3.085730791091919,4.56275749206543,2.401240825653076,0.8540214896202087,1.0,1.0,0.7058823704719543,1.0,1.675021767616272,0.0,0.0226322822272777,5.285132884979248,0.038237277418375,0.134218543767929,0.1677634418010711,0.0,0.0,8.0,22.0,2.0,2.0,0.0,0.2296821475028991,-5.2111992835998535
PQFCHSPTBSKRFY-UHFFFAOYSA-N,PQFCHSPTBSKRFY,N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccsc1,geom_drugs,True,batch5,-5.831191539764404,0.2553540170192718,3.8476884365081783,2.6808278560638428,1.2778799533843994,0.9398709535598756,1.0,0.9670400023460388,0.5454545617103577,1.0,1.9977681636810305,0.0,0.0,4.503535270690918,0.5814751386642456,0.0,0.312205821275711,0.0,0.0,6.0,17.0,1.0,2.0,0.0,0.1355888992547989,-5.831191539764404
PRHJTFYVMMLJEO-UHFFFAOYSA-N,PRHJTFYVMMLJEO,CCN(CC)C(=O)Nc1cnc2ccccc2c1,geom_drugs,True,batch5,-5.63073205947876,0.3198494613170624,2.0469396114349365,3.240231513977051,2.0866734981536865,0.8366165161132812,1.0,0.8932783007621765,0.7777777910232544,0.0,2.148533582687378,0.0,0.0271402224898338,4.558563232421875,0.3409221172332763,0.0430533587932586,0.3199516534805298,0.0,0.0,6.0,16.0,4.0,2.0,0.0,0.2643522620201111,-5.63073205947876
PRKHOEQTRRWUGV-UHFFFAOYSA-N,PRKHOEQTRRWUGV,CC1CCN(C(=S)c2cn(Cc3ccccc3F)c3ccccc23)CC1,geom_drugs,True,batch5,-5.376923084259033,0.2400530874729156,4.420544624328613,4.236151218414307,1.0538357496261597,1.208716869354248,1.0,1.0,0.5,1.0,2.037954330444336,0.0,0.0,1.4444659948349,0.5664779543876648,0.0,1.0,0.0,0.0,4.0,20.0,1.0,2.0,0.0,0.1663885861635208,-5.376923084259033
PRLCDYYJHOPUTH-UHFFFAOYSA-N,PRLCDYYJHOPUTH,O=C(Nc1ccccc1)NC1CCCc2ccccc21,geom_drugs,True,batch5,-5.601294040679932,0.2687540352344513,3.29756760597229,4.110365390777588,1.7934662103652954,0.9118853211402892,0.9505982398986816,0.7198113203048706,0.550000011920929,1.0,1.8682326078414917,0.0,0.040170069783926,3.711212396621704,0.3526950478553772,0.0428821966052055,0.5580115914344788,0.0,0.0,5.0,13.0,3.0,2.0,0.0,0.2588277161121368,-5.601294040679932
PRQBMYQBZXQFPX-UHFFFAOYSA-N,PRQBMYQBZXQFPX,CN(C)CCNC(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch5,-6.330672740936279,0.3640317618846893,0.6747049689292908,2.292397737503052,3.0634167194366455,0.7768315672874451,1.0,0.9468017220497132,0.8823529481887817,0.0,2.16514253616333,0.0,0.0315654203295707,3.8524410724639897,0.0,0.0702197253704071,0.7530140280723572,0.0,0.0,2.0,18.0,4.0,2.0,0.0,0.18521149456501,-6.330672740936279
PRQXFYYLBQRHOT-UHFFFAOYSA-N,PRQXFYYLBQRHOT,CC12CC3(C)CC(C)(C1)CC(C(=O)NC1=NCCS1)(C2)C3,geom_drugs,True,batch5,-4.997783660888672,0.2523777484893799,3.444857358932495,4.29704475402832,1.853665113449097,1.0465949773788452,1.0,0.7976417541503906,0.5714285969734192,0.0,2.412889003753662,0.0,0.0,3.5093002319335938,0.0,0.0,0.7353294491767883,0.0,0.0,3.0,15.0,3.0,0.0,0.0,0.1090564727783203,-4.997783660888672
PRTIRZVICMACOU-UHFFFAOYSA-N,PRTIRZVICMACOU,COc1ccccc1NC(=S)N1CC(C)OC(C)C1,geom_drugs,True,batch5,-5.581934452056885,0.2659551501274109,1.0772563219070437,2.623851537704468,2.99447250366211,0.9373189806938172,1.0,1.0,0.9473684430122375,0.0,2.190605878829956,0.0,0.0,2.459508895874023,0.0,0.0,0.8935903906822205,0.0,0.0,4.0,26.0,4.0,3.0,0.0,0.4344091713428497,-5.581934452056885
PRVOGODONYSDRI-OVCLIPMQSA-N,PRVOGODONYSDRI,O=C(N/N=C/c1ccc[nH]1)c1cccc(Br)c1,geom_drugs,True,batch5,-5.37789249420166,0.3430355191230774,0.6748050451278687,2.243124485015869,2.783977746963501,0.7727598547935486,1.0,0.8413913249969482,0.8235294222831726,1.0,1.9138058423995972,0.0,0.0,2.8055994510650635,0.7274093627929688,0.0,0.804099977016449,0.0,0.0,0.0,14.0,4.0,1.0,0.0,0.1506569981575012,-5.37789249420166
PRXRKTXCYHVHKI-UHFFFAOYSA-N,PRXRKTXCYHVHKI,CCC(CC)C(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.182496070861816,0.2657640278339386,1.8245635032653809,1.1860942840576172,2.16864275932312,0.9381218552589417,1.0,1.0,0.7777777910232544,0.0,2.267728090286255,0.0,0.0,2.42911148071289,0.7644097805023193,0.0,0.1134055405855178,1.0,0.7097638249397278,12.0,27.0,2.0,1.0,0.0,0.2242771983146667,-6.182496070861816
PSCVJDSOPBFPKM-UHFFFAOYSA-N,PSCVJDSOPBFPKM,Cc1cccc(NC(=S)NN2CCOCC2)c1C,geom_drugs,True,batch5,-6.003902912139893,0.2714070975780487,2.5480072498321533,2.1611242294311523,3.068361759185791,0.8886308073997498,1.0,0.8973469734191895,0.6666666865348816,1.0,2.0130302906036377,0.0,0.0,2.2168092727661133,0.6825783252716064,0.0,0.8118770122528076,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.1549957990646362,-6.003902912139893
PSEHVYJCDAXIOK-UHFFFAOYSA-N,PSEHVYJCDAXIOK,CC1CN(C(=O)Nc2cccc(Cl)c2)C2(CCCCCC2)O1,geom_drugs,True,batch5,-4.873317718505859,0.2091171592473983,4.06450891494751,5.2309956550598145,2.3016891479492188,1.0623081922531128,0.85101318359375,0.7076653242111206,0.4545454680919647,1.0,2.078157901763916,0.0,0.0102949310094118,4.908047676086426,0.2423598617315292,0.0426981449127197,0.6411202549934387,0.0,0.0,2.0,11.0,2.0,0.0,0.0,0.1655060350894928,-4.873317718505859
PSGLWDHRBVEVSW-UHFFFAOYSA-N,PSGLWDHRBVEVSW,Cc1ccc(C(=O)NC(N(C)C)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch5,-5.3687310218811035,0.2436669021844864,3.1895623207092285,4.516458034515381,2.732599973678589,0.9275985956192015,0.9409895539283752,0.7976417541503906,0.5555555820465088,1.0,1.9350908994674685,0.0,0.0,4.082099914550781,0.2496728897094726,0.0,0.6253806948661804,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.1451125890016555,-5.3687310218811035
PSQLIEVXBXNABP-UHFFFAOYSA-N,PSQLIEVXBXNABP,COc1ccc(CCNC2=NCC(C)S2)cc1,geom_drugs,True,batch5,-5.045142650604248,0.3516207635402679,2.2634057998657227,3.5586180686950684,2.1138505935668945,0.8473691940307617,1.0,1.0,0.7058823704719543,0.0,2.1950182914733887,0.0,0.1117309257388114,3.758373022079468,0.6174289584159851,0.1207882091403007,1.0,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.1655401289463043,-5.045142650604248
PSVXOFIJBYQNRL-UHFFFAOYSA-N,PSVXOFIJBYQNRL,CCCN(CC1CC1)C(=S)Nc1ccccc1F,geom_drugs,True,batch5,-4.593595027923584,0.2761023342609405,3.053719997406006,3.980036973953247,1.7877167463302612,0.902709662914276,1.0,1.0,0.6666666865348816,0.0,2.1753058433532715,0.0,0.0,4.159807205200195,0.0,0.0,0.4260414242744446,0.0,0.0,11.0,23.0,2.0,1.0,0.0,0.166009247303009,-4.593595027923584
PSWUECBRCBEJAZ-UHFFFAOYSA-N,PSWUECBRCBEJAZ,CC1=NOC2(C)Nc3ncnn3C(c3ccccc3)C12,geom_drugs,True,batch5,-4.900477886199951,0.2310320883989334,4.418218612670898,4.7221198081970215,1.26227068901062,0.859870970249176,0.7457547783851624,0.7457547783851624,0.4000000059604645,0.0,2.376267194747925,0.0,0.0,6.183987617492676,0.180381566286087,0.0,0.6908629536628723,0.0,0.0,4.0,14.0,0.0,1.0,0.0,0.4707353413105011,-4.900477886199951
PSZJBKYIONLMPZ-UHFFFAOYSA-N,PSZJBKYIONLMPZ,O=C(NC(=S)NC1CCCCC1)c1ccccc1,geom_drugs,True,batch5,-5.582315444946289,0.2611789405345917,4.277566909790039,5.10772705078125,3.2406859397888184,0.8755555748939514,0.9767087697982788,0.8017104268074036,0.5,2.0,1.9811999797821045,0.0,0.0,7.049810409545898,0.0460283942520618,0.0,0.661761999130249,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.1708747893571853,-5.582315444946289
PTBWTJQJRHYZMJ-UHFFFAOYSA-N,PTBWTJQJRHYZMJ,COC(=O)c1c(N)sc(Cc2ccccc2)c1C,geom_drugs,True,batch5,-5.943668842315674,0.2942292392253876,3.2833786010742188,2.701960563659668,2.0901782512664795,0.8471684455871582,1.0,0.9192217588424684,0.6111111044883728,1.0,1.7440088987350464,0.0,0.0061644790694117,6.053431987762451,0.5276021957397461,0.0471966043114662,0.086554154753685,0.0,0.0,4.0,17.0,0.0,1.0,0.0,0.1890479475259781,-5.943668842315674
PTBZXLARSFGCDB-UHFFFAOYSA-N,PTBZXLARSFGCDB,O=C1Nc2ccccc2N(O)N1c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-7.345728397369385,0.2937542796134949,0.4606047868728637,2.042412519454956,3.063765287399292,0.8597276210784912,1.0,1.0,0.949999988079071,2.0,1.9880527257919312,0.0,0.0424155853688716,3.400541305541992,0.3715169429779053,0.0428441911935806,1.0,0.0,0.0,1.0,18.0,5.0,1.0,0.0,0.1538864821195602,-7.345728397369385
PTLTVKPIFSEZMG-UHFFFAOYSA-N,PTLTVKPIFSEZMG,CCN(CC)CC(=O)n1c2c(c3ccccc31)CCCC2,geom_drugs,True,batch5,-3.5021703243255615,0.2722184956073761,4.403575420379639,4.716968059539795,1.1910438537597656,1.0183511972427368,0.984679102897644,0.7798356413841248,0.4285714328289032,0.0,2.4081504344940186,0.0,0.0487927421927452,2.3423826694488525,0.0,0.1172848492860794,1.0,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.1974354982376098,-3.5021703243255615
PTMAXPBFCHMZQU-UHFFFAOYSA-N,PTMAXPBFCHMZQU,CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)CC2c1ccccc1,geom_drugs,True,batch5,-4.8217363357543945,0.1515795439481735,5.438643455505371,4.26460599899292,0.1153873205184936,1.199971318244934,0.6460495591163635,0.6460495591163635,0.2592592537403106,1.0,1.8970521688461304,0.0,0.0,5.909451961517334,0.0817423984408378,0.0,0.437508225440979,0.0,0.0,5.0,12.0,0.0,1.0,0.0,0.203726589679718,-4.8217363357543945
PTVCEVZPEVJFJM-UHFFFAOYSA-N,PTVCEVZPEVJFJM,Cc1nc(Cl)c(C(=O)Nc2cccc(F)c2)c(C)c1Cl,geom_drugs,True,batch5,-5.40969705581665,0.2269034832715988,4.210820198059082,3.895607471466065,0.3911420404911041,0.9005017876625061,0.8400682806968689,0.6967204213142395,0.5,1.0,2.056267261505127,0.0,0.0,4.5077009201049805,0.364331841468811,0.0,0.3153376877307892,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.2087088078260421,-5.40969705581665
PUHYFEHGIKZHPQ-MKMNVTDBSA-N,PUHYFEHGIKZHPQ,N#CCO/N=C/C(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch5,-5.906189918518066,0.4152310788631439,0.3960021138191223,1.3455846309661863,3.1697421073913574,0.6927025318145752,1.0,0.8949147462844849,0.8823529481887817,0.0,2.38714861869812,0.0,0.0,1.7300450801849363,0.4073665738105774,0.0,0.7100430727005005,0.0,0.0,6.0,16.0,4.0,2.0,0.1930666714906692,0.2242128103971481,-5.906189918518066
PUVLZHWVFMXMIM-UHFFFAOYSA-N,PUVLZHWVFMXMIM,Cc1cc(C)cc(NC(=O)Nc2cccnc2)c1,geom_drugs,True,batch5,-5.601444244384766,0.3056671917438507,3.5240373611450195,4.44349479675293,2.611508369445801,0.8154551982879639,1.0,0.8973469734191895,0.6111111044883728,2.0,1.919734001159668,0.0,0.0097294962033629,5.009060859680176,0.0,0.0441011004149913,0.2469396591186523,0.0,0.0,8.0,18.0,2.0,2.0,0.0,0.1909997463226318,-5.601444244384766
PVBFUXQORGMKSO-UHFFFAOYSA-N,PVBFUXQORGMKSO,O=C1CC(c2ccccc2)C(=O)N1c1cccc(O)c1,geom_drugs,True,batch5,-7.916200637817383,0.2889033555984497,0.6675889492034912,2.300585985183716,3.1153147220611572,0.8517562747001648,1.0,1.0,0.800000011920929,1.0,1.8512498140335083,0.0,0.0,4.047421455383301,0.6530777812004089,0.0,0.5743197202682495,0.0,0.0,5.0,22.0,3.0,1.0,0.0,0.194783866405487,-7.916200637817383
PVCNZGQERYMWPL-UHFFFAOYSA-N,PVCNZGQERYMWPL,Clc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3,geom_drugs,True,batch5,-5.469725608825684,0.3109384477138519,1.7858396768569946,2.9563934803009033,2.3185319900512695,0.9306953549385072,1.0,1.0,0.75,1.0,1.8332486152648928,0.0,0.1185216680169105,3.7847132682800297,0.6180305480957031,0.1290975362062454,1.0,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.4238212704658508,-5.469725608825684
PVCSPEAMTLGJGK-UHFFFAOYSA-N,PVCSPEAMTLGJGK,CN1C(=O)C(O)(C2CCCCCC2=O)c2ccccc21,geom_drugs,True,batch5,-5.089352607727051,0.2722956836223602,3.6681313514709473,3.1349339485168457,2.310274600982666,0.9142078757286072,1.0,0.949233889579773,0.6000000238418579,0.0,2.109192132949829,0.0,0.0,4.241715431213379,0.5358074307441711,0.0,0.6808515191078186,1.0,0.9946129322052002,7.0,20.0,3.0,2.0,0.0,0.1628491431474685,-5.089352607727051
PVZHQVIWUPXBBB-UHFFFAOYSA-O,PVZHQVIWUPXBBB,CCS(=O)(=O)N1CC[NH+](C2CCC(C)CC2)CC1,geom_drugs,True,batch5,-6.911718845367432,0.2707800567150116,2.1812987327575684,3.5883700847625732,2.605287790298462,0.9623799324035645,1.0,0.9792460799217224,0.7222222089767456,0.0,2.377216339111328,0.0,0.022164300084114,4.627589225769043,0.0,0.0737833306193351,0.3703972399234772,0.0,0.0,4.0,23.0,4.0,0.0,0.0,0.1755767911672592,-6.911718845367432
PWAZOSYCMVBHKQ-RIYZIHGNSA-N,PWAZOSYCMVBHKQ,Cc1ccc(/C=N/NC(=O)c2ccncc2)s1,geom_drugs,True,batch5,-5.245758533477783,0.3569313883781433,1.1683439016342163,1.2660454511642456,3.1519598960876465,0.7678566575050354,1.0,0.7935730814933777,0.7647058963775635,0.0,2.1153788566589355,0.0,0.0,2.221550226211548,0.5785131454467773,0.0,0.3016982674598694,1.0,0.8312126994132996,5.0,13.0,3.0,0.0,0.0,0.1432553678750991,-5.245758533477783
PWCLNUBXSVGDHM-UHFFFAOYSA-N,PWCLNUBXSVGDHM,CCCNC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,geom_drugs,True,batch5,-4.537606716156006,0.3019568920135498,3.6274821758270264,4.975787162780762,2.389371395111084,0.8463082313537598,1.0,0.8017104268074036,0.5789473652839661,0.0,2.327491998672486,0.0,3.1063627830008045e-05,7.789926528930664,0.0,0.0120406197383999,0.2328875213861465,0.0,0.0,8.0,18.0,4.0,1.0,0.0,0.1520003229379654,-4.537606716156006
PWHCZZLDJCYKRS-UHFFFAOYSA-N,PWHCZZLDJCYKRS,O=C(NCc1ccccc1)N1CCOc2ccccc21,geom_drugs,True,batch5,-4.431154727935791,0.2561127245426178,3.6589596271514897,4.230808258056641,1.7192621231079102,0.8846451640129089,0.9206330180168152,0.7716982960700989,0.5,1.0,2.097804069519043,0.0,0.0064699626527726,5.26420783996582,0.2215632796287536,0.0375455990433692,0.669883668422699,0.0,0.0,7.0,15.0,2.0,2.0,0.0,0.2605799436569214,-4.431154727935791
PWJDKZIZLWJIDP-UHFFFAOYSA-N,PWJDKZIZLWJIDP,Cc1cccc(NC(=S)NCc2ccc(F)cc2)c1C,geom_drugs,True,batch5,-5.887120246887207,0.254502534866333,3.738190174102783,4.232314586639404,1.870644807815552,0.9436272382736206,1.0,0.8973469734191895,0.550000011920929,1.0,1.9145370721817017,0.0,0.0,4.959742546081543,0.132586196064949,0.0,0.9763805270195008,0.0,0.0,8.0,18.0,1.0,1.0,0.0,0.1663546115159988,-5.887120246887207
PWTANBXVDFDTOX-UHFFFAOYSA-N,PWTANBXVDFDTOX,O=S(=O)(NC(=S)c1ccccc1)c1ccc(Cl)cc1,geom_drugs,True,batch5,-5.739625930786133,0.2614942193031311,4.214737415313721,3.786203861236572,2.8335771560668945,0.8821218609809875,0.8210479021072388,0.6460495591163635,0.4736842215061188,1.0,2.0229804515838623,0.0,0.0713828280568122,4.151224136352539,0.6195254921913147,0.0895022973418235,0.1750000566244125,0.0,0.0,3.0,12.0,1.0,1.0,0.0,0.1156821921467781,-5.739625930786133
PWWDCRQZITYKDV-UHFFFAOYSA-N,PWWDCRQZITYKDV,c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1,geom_drugs,True,batch5,-6.453209400177002,0.2645796239376068,3.538910150527954,4.108299255371094,1.6033252477645874,0.9981362223625184,1.0,0.8714034557342529,0.5454545617103577,0.0,2.157357931137085,0.0,0.0192766729742288,5.833353042602539,0.3883530497550964,0.109129212796688,0.6535806059837341,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.2218063175678253,-6.453209400177002
PWXVJVTYJJENEC-UHFFFAOYSA-N,PWXVJVTYJJENEC,NNC(=O)c1ccc(COCC(F)(F)F)cc1,geom_drugs,True,batch5,-6.065291404724121,0.3805011808872223,1.2923617362976074,2.647515773773194,2.820268392562866,0.7285448312759399,1.0,1.0,0.8235294222831726,1.0,1.920630931854248,0.0,0.0043693953193724,1.5014564990997314,0.7719101309776306,0.0089879715815186,1.0,1.0,0.2488186806440353,7.0,21.0,1.0,1.0,0.0181249994784593,0.414987564086914,-6.065291404724121
PXXUPSHSWYUKHL-UHFFFAOYSA-N,PXXUPSHSWYUKHL,CCOc1ccccc1NC(=O)c1ccoc1C,geom_drugs,True,batch5,-4.338685512542725,0.3244557678699493,2.8677892684936523,3.9309449195861816,2.1419589519500732,0.8108673691749573,1.0,0.8195165395736694,0.7222222089767456,0.0,2.273836851119995,0.0,0.0,3.457670211791992,0.0,0.0,0.2570961713790893,0.0,0.0,5.0,15.0,4.0,3.0,0.0,0.1369850039482116,-4.338685512542725
PYBLXIRNSRLGFA-SQVFTCCMSA-N,PYBLXIRNSRLGFA,CC(C)(/C=N/O)/[N+]([O-])=C/c1ccccc1C(F)(F)F,geom_drugs,True,batch5,-4.497622013092041,0.3496771454811096,3.0603017807006836,4.258502960205078,2.1941111087799072,0.8275842070579529,1.0,0.8004943132400513,0.6315789222717285,0.0,2.1041860580444336,0.0,0.0809166431427002,3.3257975578308105,0.0,0.0812374055385589,0.7605863809585571,1.0,0.9968904852867126,5.0,16.0,4.0,2.0,0.0,0.1563952565193176,-4.497622013092041
PYFQDYUADTYQSD-UHFFFAOYSA-N,PYFQDYUADTYQSD,Cc1c(C)c(C)c(S(=O)(=O)N2CCSCC2)c(C)c1C,geom_drugs,True,batch5,-3.707371711730957,0.2064906805753708,4.736822128295898,4.285824775695801,0.4779182374477386,1.0305949449539185,0.8129706382751465,0.5763565301895142,0.4000000059604645,0.0,2.427757024765014,0.0,0.0,5.479496479034424,0.1911206543445587,0.0,0.9136381149291992,0.0,0.0,4.0,13.0,1.0,0.0,0.0,0.1086845844984054,-3.707371711730957
PYFYONWWATZIHY-UHFFFAOYSA-N,PYFYONWWATZIHY,O=C(Cc1cccs1)Nc1nc2c(s1)CCCC2,geom_drugs,True,batch5,-5.610429763793945,0.2914255857467651,2.8089232444763184,4.157088756561279,2.5094172954559326,0.8492329716682434,0.9645158648490906,0.6460495591163635,0.6111111044883728,0.0,2.2894482612609863,0.0,0.0,2.869704246520996,0.0,0.0,0.5192480087280273,0.0,0.0,5.0,12.0,2.0,1.0,0.0,0.1589211076498031,-5.610429763793945
PYGLUGHUMWIUMW-UHFFFAOYSA-N,PYGLUGHUMWIUMW,CC(=O)c1c(C)n(-c2ccc(C)cc2C)c2ccc(O)cc12,geom_drugs,True,batch5,-4.669925212860107,0.2452032566070556,4.988317489624023,3.953256130218506,1.2857600450515747,1.00220787525177,0.9588425755500792,0.8973469734191895,0.4545454680919647,0.0,2.190544843673706,0.0,0.0,7.6680731773376465,0.9504820704460144,0.0,0.3455135822296142,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.1850519031286239,-4.669925212860107
PYYCGLZGQQXDCS-UHFFFAOYSA-N,PYYCGLZGQQXDCS,O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)c(F)c(F)c1F,geom_drugs,True,batch5,-6.5884833335876465,0.2504954934120178,3.636921405792236,4.893771171569824,2.397373914718628,0.9641863703727722,1.0,1.0,0.5652173757553101,1.0,2.0622377395629883,0.0,0.0,4.865252494812012,0.212360993027687,0.0,0.6194722652435303,0.0,0.0,7.0,26.0,2.0,0.0,0.0,0.1167943477630615,-6.5884833335876465
PYYRKZQWKUWYCM-MHWRWJLKSA-N,PYYRKZQWKUWYCM,CC1CC2=C(NC(=S)NC2c2cccc(F)c2)/C(=C/c2cccc(F)c2)C1,geom_drugs,True,batch5,-6.035686492919922,0.2140979319810867,5.36064338684082,4.502610683441162,-0.3115821182727813,1.2010608911514282,0.8961308598518372,0.8961308598518372,0.3703703582286834,1.0,1.9939861297607424,0.0,0.0,5.9145708084106445,0.6198995113372803,0.0,0.5623052716255188,0.0,0.0,4.0,17.0,0.0,2.0,0.0,0.1985428631305694,-6.035686492919922
PZCDNWLGSCLQCC-UHFFFAOYSA-N,PZCDNWLGSCLQCC,COc1ccc(NC(=S)Nc2ccccn2)cc1,geom_drugs,True,batch5,-4.935868263244629,0.3020347356796264,2.941894292831421,4.067465305328369,2.8131370544433594,0.814365565776825,1.0,0.7716982960700989,0.6111111044883728,2.0,1.957278609275818,0.0,0.0,4.835639953613281,0.0,0.0,0.2089208513498306,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.1614440083503723,-4.935868263244629
PZERQLCRFVOEJH-UHFFFAOYSA-N,PZERQLCRFVOEJH,COc1ccc2nc(C(F)(F)Cl)c(C#N)c(N)c2c1,geom_drugs,True,batch5,-6.240820407867432,0.3181507885456085,3.567096471786499,4.557363510131836,2.1675503253936768,0.7930896282196045,0.9416069984436036,0.705233097076416,0.6842105388641357,1.0,1.818528175354004,0.0,0.0120231173932552,1.6040515899658203,0.5182368755340576,0.022727919742465,0.6408108472824097,0.0,0.0,1.0,10.0,3.0,1.0,0.1491249948740005,0.1657473742961883,-6.240820407867432
PZQBPQONYBQDLP-UHFFFAOYSA-N,PZQBPQONYBQDLP,Clc1ccccc1N=C1NN=C(c2cccs2)CS1,geom_drugs,True,batch5,-5.953134059906006,0.2762278914451599,0.4617710411548614,2.164100408554077,3.235028028488159,0.8772760033607483,1.0,0.85518878698349,0.7894737124443054,1.0,2.0773096084594727,0.0,0.0,2.794064998626709,0.754172146320343,0.0,0.639866054058075,0.0,0.0,1.0,14.0,3.0,1.0,0.0,0.1630539149045944,-5.953134059906006
QAANZVLFRHSOOU-UHFFFAOYSA-N,QAANZVLFRHSOOU,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-5.139435768127441,0.2430438101291656,4.258970260620117,3.6275057792663574,0.4291295409202575,0.8887168169021606,0.8866854310035706,0.7692810893058777,0.5789473652839661,1.0,1.9522110223770144,0.0,0.0,4.078779697418213,0.4148134589195251,0.0,0.7768263816833496,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.14688540995121,-5.139435768127441
QAEVFGOUSCYAPU-UHFFFAOYSA-N,QAEVFGOUSCYAPU,CC(=O)Nc1ccc(N2CCN(C)CC2)cc1,geom_drugs,True,batch5,-6.705709934234619,0.3173833191394806,0.8000590801239014,2.2352797985076904,2.9737370014190674,0.8234265446662903,1.0,1.0,0.8235294222831726,1.0,1.7920910120010376,0.0,0.0253926962614059,5.811412334442139,0.2956990599632263,0.1396766304969787,0.8901483416557312,1.0,0.9387574195861816,7.0,23.0,3.0,2.0,0.0,0.1416274011135101,-6.705709934234619
QASJGNZTYWLXJD-UHFFFAOYSA-N,QASJGNZTYWLXJD,COc1ccccc1CNC(=O)Cc1ccsc1,geom_drugs,True,batch5,-5.746213436126709,0.2998664677143097,0.785876452922821,2.3700146675109863,2.9972341060638428,0.850007176399231,1.0,1.0,0.9444444179534912,0.0,2.2213356494903564,0.0,0.0,2.6235756874084473,0.0,0.0,0.499182790517807,0.0,0.0,12.0,27.0,3.0,2.0,0.0,0.2742937803268432,-5.746213436126709
QAWMGAIRTARNEZ-UHFFFAOYSA-N,QAWMGAIRTARNEZ,CC(C)NCC(=O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.960124969482422,0.3096258342266083,1.5688676834106443,2.867089033126831,2.645613431930542,0.8783942461013794,1.0,1.0,0.8823529481887817,1.0,2.0109682083129883,0.0,0.0753217041492462,4.541484355926514,0.3660647571086883,0.1181155368685722,1.0,0.0,0.0,9.0,31.0,2.0,1.0,0.0,0.1536399126052856,-6.960124969482422
QAWWRUNXWXTRPQ-UHFFFAOYSA-O,QAWWRUNXWXTRPQ,Cc1cccc(C)c1OCCC[NH+]1CCOCC1,geom_drugs,True,batch5,-5.276668071746826,0.308777391910553,2.6896557807922363,1.495161056518555,1.2546275854110718,0.9224085807800292,1.0,1.0,0.6666666865348816,1.0,2.0408170223236084,0.0,0.1087199002504348,3.570871591567993,0.903803288936615,0.1125234141945838,0.7960174679756165,0.0,0.0,15.0,24.0,1.0,3.0,0.0,0.1739910840988159,-5.276668071746826
QAWYCUCGFLVWHQ-UHFFFAOYSA-N,QAWYCUCGFLVWHQ,COC(=O)Cc1csc(Nc2ccccc2)n1,geom_drugs,True,batch5,-5.1527628898620605,0.3583987355232239,1.0660829544067385,2.704209327697754,2.553901433944702,0.7741075158119202,1.0,0.7198113203048706,0.7647058963775635,1.0,1.92883825302124,0.0,0.0365067012608051,2.4347479343414307,0.6393803358078003,0.0422624312341213,0.5606375336647034,0.0,0.0,8.0,13.0,4.0,2.0,0.0,0.1688632816076278,-5.1527628898620605
QBHHZEKWCLFDFS-UHFFFAOYSA-N,QBHHZEKWCLFDFS,O=C(NCc1ccco1)c1csc2c1CCCC2,geom_drugs,True,batch5,-5.403777599334717,0.309779942035675,2.5418970584869385,3.593979597091675,1.953293204307556,0.8331182599067688,1.0,0.9192217588424684,0.7222222089767456,0.0,2.2690646648406982,0.0,0.0,3.0286476612091064,0.5537847876548767,0.0,0.7362086176872253,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.1282751709222793,-5.403777599334717
QBJUOMSCUYZKDV-UHFFFAOYSA-N,QBJUOMSCUYZKDV,CC1(C)CNC(=O)c2sc(N3CCCCC3)nc2C1,geom_drugs,True,batch5,-5.700321674346924,0.2684041261672973,3.2378838062286377,2.6449012756347656,2.351499557495117,0.9276559352874756,1.0,0.9232904314994812,0.6315789222717285,0.0,2.3268849849700928,0.0,0.0,4.505242824554443,0.73069828748703,0.0,0.5025867819786072,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1665353775024414,-5.700321674346924
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QMLPLBJSVIAAKJ-UHFFFAOYSA-N,QMLPLBJSVIAAKJ,O=C(Nc1ccc(F)cc1)C1COc2ccccc2O1,geom_drugs,True,batch5,-5.99843168258667,0.3109049201011657,1.6211110353469849,1.4990217685699463,3.000394582748413,0.831311821937561,1.0,1.0,0.75,0.0,2.3029961585998535,0.0,0.0,0.9899789690971376,0.8630576729774475,0.0,1.0,0.0,0.0,7.0,19.0,4.0,3.0,0.0,0.1656534820795059,-5.99843168258667
QMRKMASNJZQATL-UHFFFAOYSA-N,QMRKMASNJZQATL,Cc1ccc(CNc2nc(Cl)c(C#N)s2)cc1,geom_drugs,True,batch5,-5.535027027130127,0.3388914167881012,2.8566431999206543,3.984555721282959,2.794696807861328,0.7910251021385193,1.0,0.8973469734191895,0.6470588445663452,0.0,2.2316243648529053,0.0,0.0,4.603965759277344,0.3216894567012787,0.0,0.2844607234001159,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1639275252819061,-5.535027027130127
QMRLEXVAVRHWSE-UHFFFAOYSA-N,QMRLEXVAVRHWSE,CC(C)c1c(O)ccc2c1CCC1C(C)(C=O)CCCC21C,geom_drugs,True,batch5,-5.822307586669922,0.2507768869400024,1.5034098625183103,3.017810344696045,2.815618991851806,1.0997849702835083,1.0,1.0,0.8636363744735718,0.0,2.1015539169311523,0.0,0.0,5.6897101402282715,0.4227143824100494,0.0,0.5286892652511597,0.0,0.0,21.0,39.0,1.0,1.0,0.0,0.2333593964576721,-5.822307586669922
QMSQGTWIDROFKH-RQZCQDPDSA-N,QMSQGTWIDROFKH,O=C(N/N=C/c1ccccc1Cl)c1cccc(F)c1,geom_drugs,True,batch5,-5.980719566345215,0.3127886056900024,2.43129825592041,3.9812228679656982,2.440916061401367,0.8283297419548035,1.0,0.9548940062522888,0.7368420958518982,0.0,2.21825909614563,0.0,0.0,4.683511734008789,0.1622918099164962,0.0,0.708224356174469,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1360785812139511,-5.980719566345215
QNCIXXYPECGJHQ-UHFFFAOYSA-N,QNCIXXYPECGJHQ,COc1ccccc1NCN1C(=O)CCC1=O,geom_drugs,True,batch5,-6.0510478019714355,0.3541778922080993,1.9687811136245728,3.5217339992523193,2.424807071685791,0.758824348449707,1.0,0.8714034557342529,0.8235294222831726,1.0,2.0511984825134277,0.0,0.0,2.145664930343628,0.0595032200217247,0.0,0.5839898586273193,0.0,0.0,6.0,17.0,5.0,2.0,0.0,0.1707822829484939,-6.0510478019714355
QNCSCCSQZOUHHT-UHFFFAOYSA-N,QNCSCCSQZOUHHT,CC(NC(=O)CSC1=NCCS1)c1ccccc1,geom_drugs,True,batch5,-5.085029125213623,0.2700430452823639,1.9365549087524416,3.3649556636810303,2.360870599746704,0.8920716643333435,1.0,0.8714034557342529,0.7777777910232544,1.0,1.8162890672683716,0.0,0.0,2.9547247886657715,0.0,0.0,0.7668881416320801,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1378106027841568,-5.085029125213623
QNGFGYDZVBMKHS-UHFFFAOYSA-N,QNGFGYDZVBMKHS,CC1(C)CC(=O)C(C2NCCc3ccccc32)=C(O)C1,geom_drugs,True,batch5,-6.430563926696777,0.310053139925003,2.944443702697754,4.222498893737793,2.316246747970581,0.9414767026901244,1.0,1.0,0.6499999761581421,1.0,1.641996145248413,0.0,0.1223731115460395,2.6671838760375977,0.7461740374565125,0.1313739567995071,1.0,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.1915999352931976,-6.430563926696777
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QNJLLOLLEVWEEM-UHFFFAOYSA-N,QNJLLOLLEVWEEM,Cc1cc(C)cc(NC(=S)NCc2cccs2)c1,geom_drugs,True,batch5,-5.359946250915527,0.2599648535251617,3.233530282974243,3.777465343475342,1.701569437980652,0.892272412776947,1.0,0.8973469734191895,0.6111111044883728,2.0,2.027191400527954,0.0,0.0,4.578413486480713,0.3757873475551605,0.0,0.6982603669166565,0.0,0.0,9.0,18.0,2.0,2.0,0.0,0.2004692703485489,-5.359946250915527
QNKLFXOIWHDUEL-UHFFFAOYSA-N,QNKLFXOIWHDUEL,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1,geom_drugs,True,batch5,-5.42258358001709,0.2865568101406097,3.665902137756348,4.3175530433654785,1.7883155345916748,0.8372759819030762,0.9572774171829224,0.8454599976539612,0.5789473652839661,1.0,1.9321155548095703,0.0,0.0,4.2355170249938965,0.5163403153419495,0.0,1.0,0.0,0.0,5.0,16.0,2.0,2.0,0.1342500001192093,0.5853147506713867,-5.42258358001709
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QQCWWIKXBCYQHU-UHFFFAOYSA-N,QQCWWIKXBCYQHU,COc1cccc(OCCCn2ccnc2)c1,geom_drugs,True,batch5,-5.54455041885376,0.4020402431488037,0.4949994385242462,1.6570216417312622,3.2251694202423096,0.7941505312919617,1.0,1.0,0.8823529481887817,0.0,2.2373902797698975,0.0,0.1455452144145965,4.247694969177246,0.8294451832771301,0.1915028840303421,0.5628613829612732,1.0,0.8784738183021545,10.0,24.0,4.0,1.0,0.0,0.1300646215677261,-5.54455041885376
QQMMQQNSXXJWPW-UHFFFAOYSA-N,QQMMQQNSXXJWPW,O=c1c(-c2ncc(C(F)(F)F)cc2Cl)c[nH]c2ccc(Cl)cc12,geom_drugs,True,batch5,-7.197139739990234,0.2554265558719635,0.2850553393363952,1.6508119106292725,3.3852884769439697,0.9427670240402222,1.0,1.0,0.782608687877655,1.0,2.007145643234253,0.0,0.0016276909736916,5.265894889831543,0.2946577370166778,0.009462060406804,0.719022810459137,0.0,0.0,1.0,17.0,3.0,1.0,0.0,0.1848261058330536,-7.197139739990234
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QXTBHPICDKYFON-UHFFFAOYSA-N,QXTBHPICDKYFON,COc1ccccc1C(=O)Nc1ccc(Br)cc1C,geom_drugs,True,batch5,-5.205764293670654,0.2838287353515625,2.366793632507324,3.1528749465942383,1.8690415620803833,0.8827813863754272,1.0,1.0,0.7894737124443054,0.0,2.2578229904174805,0.0,0.0,3.704689741134643,0.3857721090316772,0.0,0.4059665501117706,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1544058322906494,-5.205764293670654
QYAATJVBOQCDCH-UHFFFAOYSA-N,QYAATJVBOQCDCH,CCc1cc(Br)ccc1NC(=O)C1CCCO1,geom_drugs,True,batch5,-5.4330058097839355,0.308421641588211,1.092821478843689,2.638051748275757,3.0407252311706543,0.8353261351585388,1.0,1.0,0.9411764740943908,0.0,2.222154378890991,0.0,0.0,2.655583381652832,0.0,0.0,1.0,0.0,0.0,8.0,27.0,3.0,2.0,0.0,0.2156112492084503,-5.4330058097839355
QYDJBFWYHJOIEK-UHFFFAOYSA-N,QYDJBFWYHJOIEK,Cc1c(Cl)cccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1,geom_drugs,True,batch5,-5.5793938636779785,0.262520432472229,4.597912788391113,5.278083801269531,2.7786941528320312,1.1861505508422852,1.0,0.9739612936973572,0.4399999976158142,1.0,1.9536018371582031,0.0,0.0498306304216384,4.452938079833984,0.0,0.1475608348846435,0.2554322481155395,0.0,0.0,3.0,20.0,1.0,0.0,0.0,0.16628198325634,-5.5793938636779785
QYEXKEWMMNEUAN-UKTHLTGXSA-N,QYEXKEWMMNEUAN,COc1cccc(/C=N/N2CCOCC2)c1O,geom_drugs,True,batch5,-5.459001541137695,0.3476520776748657,1.2328001260757446,1.1388499736785889,2.6805672645568848,0.7796128988265991,1.0,1.0,0.8823529481887817,0.0,2.192185640335083,0.0,0.0,0.9467495679855348,0.914495050907135,0.0,1.0,0.0,0.0,7.0,21.0,4.0,3.0,0.0,0.1790728867053985,-5.459001541137695
QYNHGUMKAKHBQV-UHFFFAOYSA-N,QYNHGUMKAKHBQV,CCC1=NC(c2ccccc2OC)N(O)C1(C)C,geom_drugs,True,batch5,-6.756499290466309,0.3464267551898956,0.2206949889659881,1.8395919799804688,3.3978233337402344,0.8755269050598145,1.0,1.0,0.9444444179534912,0.0,2.2307333946228027,0.0,0.1320267021656036,2.099036931991577,0.507943332195282,0.1787582039833068,1.0,0.0,0.0,7.0,28.0,4.0,2.0,0.0,0.2930697798728943,-6.756499290466309
QYOQSDDGMRFXST-UHFFFAOYSA-O,QYOQSDDGMRFXST,C#CC(CC[NH+]1CCCCC1)(OC)c1ccccc1,geom_drugs,True,batch5,-4.611481666564941,0.2607727646827698,4.176330089569092,4.971325874328613,2.031735420227051,0.969261646270752,1.0,0.9711086750030518,0.5789473652839661,0.0,2.241659879684448,0.0,0.0024678374174982,6.727398872375488,0.1761509180068969,0.1107334047555923,0.4860450625419616,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.4751412272453308,-4.611481666564941
QYQPVGPDXZCYML-UHFFFAOYSA-N,QYQPVGPDXZCYML,O=C(Nc1ccccc1)c1cccnc1N1CCCC1,geom_drugs,True,batch5,-4.739729404449463,0.2515434324741363,4.331167697906494,4.016507625579834,0.7892216444015503,0.8940788507461548,0.8891026377677917,0.7457547783851624,0.5,0.0,2.114588737487793,0.0,0.0,4.3476948738098145,0.3795665502548218,0.0,0.298317015171051,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.2086829245090484,-4.739729404449463
QYQVBGWDHQUXNU-UHFFFAOYSA-N,QYQVBGWDHQUXNU,COc1ccccc1NC(=O)C(=O)N1CCCC1,geom_drugs,True,batch5,-5.301311492919922,0.3291859924793243,1.717388153076172,3.1854257583618164,2.4297196865081787,0.81760573387146,1.0,0.8973469734191895,0.7777777910232544,0.0,2.265021562576294,0.0,0.0207939762622118,2.471320390701294,0.0,0.047491654753685,0.8576827049255371,0.0,0.0,7.0,18.0,5.0,3.0,0.0,0.2419270128011703,-5.301311492919922
QYTVVDFVUGEKHF-UHFFFAOYSA-N,QYTVVDFVUGEKHF,COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)O,geom_drugs,True,batch5,-6.447185039520264,0.3635310232639313,0.4481135308742523,1.374240159988403,3.2468559741973877,0.7596272230148315,1.0,1.0,0.9444444179534912,0.0,2.1966488361358643,0.0,0.0,3.518319845199585,0.5959237813949585,0.0,0.2181567698717117,0.0,0.0,5.0,19.0,4.0,3.0,0.2028000056743621,0.1835737079381942,-6.447185039520264
QYWLVYZVXVHABE-UOMISXDJSA-N,QYWLVYZVXVHABE,Fc1ccc(N/N=C/C=C/c2ccccc2)c(F)c1,geom_drugs,True,batch5,-5.331818103790283,0.3070886731147766,0.1532779783010482,1.8788331747055056,3.3693463802337646,0.8217061161994934,1.0,1.0,0.7368420958518982,1.0,2.0244033336639404,0.0,0.0,2.658195972442627,0.7032411098480225,0.0,1.0,0.0,0.0,3.0,19.0,2.0,0.0,0.0,0.1433932781219482,-5.331818103790283
QYYBHXYKSVYXII-UHFFFAOYSA-N,QYYBHXYKSVYXII,CC(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2,geom_drugs,True,batch5,-4.819003105163574,0.2302644401788711,4.335132122039795,5.252978801727295,1.7529815435409546,0.980673849582672,0.8891026377677917,0.7457547783851624,0.4545454680919647,0.0,2.2010457515716553,0.0,0.0,6.094624996185303,0.3730765879154205,0.0,0.6747148633003235,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.1429567635059356,-4.819003105163574
QZIHDCRTSAFDPS-VIZOYTHASA-N,QZIHDCRTSAFDPS,CC1(C(=O)N/N=C/c2ccccc2)CC1(Br)Br,geom_drugs,True,batch5,-5.100166320800781,0.2853081226348877,1.903120994567871,2.9709651470184326,2.9180691242218018,0.8540501594543457,0.9505982398986816,0.7457547783851624,0.6470588445663452,0.0,2.111427545547486,0.0,0.0,4.539895534515381,0.0,0.0,0.2636407613754272,0.0,0.0,5.0,14.0,3.0,0.0,0.0,0.1762649118900299,-5.100166320800781
QZLLRJWZVNBRDC-UHFFFAOYSA-N,QZLLRJWZVNBRDC,CC1(C)CC(=O)C(C2=NC3(CCCCCC3)Cc3ccccc32)=C(O)C1,geom_drugs,True,batch5,-4.872611999511719,0.2400231212377548,4.649636745452881,4.783417224884033,1.3710044622421265,1.2387096881866455,1.0,1.0,0.4615384638309479,1.0,1.897159457206726,0.0,0.0,6.2029194831848145,0.0,0.0,0.6166088581085205,0.0,0.0,6.0,24.0,1.0,0.0,0.0,0.2178272157907486,-4.872611999511719
QZRFYEVRIYMHPR-UHFFFAOYSA-N,QZRFYEVRIYMHPR,N#CNC(=Nc1ccc(Cl)cc1)Oc1ccccc1,geom_drugs,True,batch5,-5.756084442138672,0.3060616254806518,3.067147970199585,4.296756744384766,3.0203068256378174,0.8353835344314575,1.0,0.7457547783851624,0.6315789222717285,1.0,1.8556493520736697,0.0,0.0170556046068668,4.273720741271973,0.0,0.0455060452222824,0.7677075266838074,0.0,0.0,5.0,14.0,4.0,1.0,0.0,0.2121779918670654,-5.756084442138672
QZRYDNKAWBIJHV-UHFFFAOYSA-N,QZRYDNKAWBIJHV,CC(C)(C)Cc1nc2ccccc2n1CCc1ccccc1,geom_drugs,True,batch5,-4.273876667022705,0.3014347553253174,4.339529991149902,5.380638122558594,2.2516441345214844,1.0673835277557373,0.9684513211250304,0.8195165395736694,0.5,1.0,1.7543251514434814,0.0,0.1505846828222274,3.767486333847046,0.5336440205574036,0.1632096767425537,1.0,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.1381871104240417,-4.273876667022705
QZSIDWSBUWMMLM-UHFFFAOYSA-N,QZSIDWSBUWMMLM,CC(NC(=O)c1ccccc1Cl)C1CC2CCC1C2,geom_drugs,True,batch5,-5.881591320037842,0.2679249942302704,2.065239667892456,3.580199956893921,2.470939874649048,0.9294623732566832,1.0,1.0,0.7368420958518982,0.0,2.250300884246826,0.0,0.0,2.3513407707214355,0.0,0.0,0.5771135091781616,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.1454940736293792,-5.881591320037842
QZYDHJQNBCPBGJ-UHFFFAOYSA-O,QZYDHJQNBCPBGJ,Fc1ccc(C[NH2+]Cc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch5,-6.120753765106201,0.3604741096496582,2.9876787662506104,3.8696868419647217,2.123161792755127,0.8350394368171692,1.0,0.8973469734191895,0.6315789222717285,0.0,2.261967658996582,0.0,0.1152824759483337,4.205789089202881,0.5229478478431702,0.1484559774398803,1.0,0.0,0.0,3.0,18.0,3.0,3.0,0.0,0.1292279064655304,-6.120753765106201
QZZRQURPSRWTLG-WOVZSMEKSA-N,QZZRQURPSRWTLG,C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@H](O)C[C@H]3[C@@H]1CC[C@@H]2O,geom_drugs,True,batch5,-7.503406524658203,0.2463758587837219,2.6172046661376953,2.0074567794799805,2.108797550201416,0.9937777519226074,1.0,1.0,0.7142857313156128,1.0,1.727664589881897,0.0,0.0,7.866423606872559,0.5934309959411621,0.0,0.3620796203613281,0.0,0.0,10.0,32.0,1.0,1.0,0.0038333332631736,0.183534950017929,-7.503406524658203
RAHIDLHLWJLWMJ-UHFFFAOYSA-N,RAHIDLHLWJLWMJ,COc1ccccc1CNC(=O)Cn1cccc1,geom_drugs,True,batch5,-5.929476261138916,0.3113907873630523,0.6101331114768982,2.180601119995117,3.304612398147583,0.8305376172065735,1.0,1.0,1.0,0.0,2.2179012298583984,0.0,0.0,2.288896322250366,0.217747300863266,0.0,0.5613268613815308,0.0,0.0,7.0,27.0,4.0,3.0,0.0,0.2797011733055115,-5.929476261138916
RAXWCYGIKBJPDZ-UHFFFAOYSA-N,RAXWCYGIKBJPDZ,CC(C)NC(=S)NN=C1CCCCCCCCCCC1,geom_drugs,True,batch5,-5.6952738761901855,0.2405518293380737,1.092628836631775,1.6255425214767456,3.3594307899475098,1.1149533987045288,1.0,1.0,0.8500000238418579,1.0,1.8797298669815063,0.0,0.0,3.2196288108825684,0.4110260009765625,0.0,0.5110504031181335,0.0,0.0,14.0,34.0,3.0,1.0,0.0,0.3677767515182495,-5.6952738761901855
RBBLRGUKNBEQKE-UHFFFAOYSA-N,RBBLRGUKNBEQKE,COC(=O)c1ccccc1NC(=O)C1CCCO1,geom_drugs,True,batch5,-4.504153728485107,0.310794323682785,3.569783926010132,4.817503929138184,2.528102159500122,0.8031827807426453,0.9231365323066713,0.7238799929618835,0.5555555820465088,0.0,2.161553382873535,0.0,0.0002207055804319,7.480813503265381,0.0,0.0431017056107521,0.4448350071907043,0.0,0.0,3.0,15.0,3.0,1.0,0.0463000014424324,0.1551548540592193,-4.504153728485107
RBBOZSYOQOJEDA-UHFFFAOYSA-N,RBBOZSYOQOJEDA,O=C(NCC1CCCO1)c1ccc2ccccc2n1,geom_drugs,True,batch5,-5.552859783172607,0.30069699883461,1.1266289949417114,2.7588210105895996,2.772824287414551,0.8485161066055298,1.0,1.0,0.8421052694320679,0.0,2.390468120574951,0.0,0.0,2.7001793384552,0.0,0.0,0.7409883737564087,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.1517273932695388,-5.552859783172607
RBIHXGLRYVEHKM-UHFFFAOYSA-N,RBIHXGLRYVEHKM,Cc1ccc(C(NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)cc1F,geom_drugs,True,batch5,-5.3378705978393555,0.2523722648620605,3.888739109039306,4.553427696228027,2.079580783843994,1.057949781417847,1.0,1.0,0.5909090638160706,0.0,2.250718116760254,0.0,0.0010661020642146,6.653722286224365,0.0,0.0420645773410797,0.2861486673355102,0.0,0.0,5.0,19.0,1.0,2.0,0.0,0.1882599741220474,-5.3378705978393555
RBMMHDHXQQMEMH-UHFFFAOYSA-N,RBMMHDHXQQMEMH,Cc1cc(C)c2nc(N3CCN(C)CC3)c(C#N)cc2c1,geom_drugs,True,batch5,-6.7942423820495605,0.2850775122642517,2.440217971801758,1.993086338043213,2.165578842163086,0.9769749045372008,1.0,1.0,0.761904776096344,0.0,2.1488308906555176,0.0,0.0590564347803592,4.140171527862549,0.0,0.1473220884799957,0.5240775942802429,0.0,0.0,5.0,24.0,4.0,1.0,0.0,0.1878825277090072,-6.7942423820495605
RCCGUOMFCZOTEY-UHFFFAOYSA-N,RCCGUOMFCZOTEY,Cc1c(Cl)cccc1NC(=S)NCc1ccccc1,geom_drugs,True,batch5,-5.645086288452148,0.2705815136432647,2.772998571395874,4.293286323547363,2.4962329864501953,0.919885277748108,1.0,0.94516521692276,0.6842105388641357,0.0,2.313145875930786,0.0,0.0,3.8583223819732666,0.0,0.0,0.7152654528617859,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.138354480266571,-5.645086288452148
RCCIVQOHHICDHY-BQYQJAHWSA-N,RCCIVQOHHICDHY,CNc1oc(/C=C/c2ccccc2)nc1C#N,geom_drugs,True,batch5,-5.441982269287109,0.3750672936439514,2.162332773208618,1.9313710927963257,2.1991870403289795,0.7453476786613464,1.0,0.9929835200309752,0.7647058963775635,0.0,2.1745636463165283,0.0,0.0,4.447775840759277,0.4428551793098449,0.0,0.3150875270366668,0.0,0.0,0.0,17.0,2.0,2.0,0.0154166668653488,0.2869037389755249,-5.441982269287109
RCGKHZRANBZCKL-UHFFFAOYSA-N,RCGKHZRANBZCKL,O=C(NC1=NCCS1)C1COc2ccccc2O1,geom_drugs,True,batch5,-7.037631034851074,0.3312182128429413,0.4210974872112274,1.818923830986023,3.365278482437134,0.7879570126533508,1.0,0.8932783007621765,0.8888888955116272,1.0,1.6648929119110107,0.0,0.0,2.294961214065552,0.0,0.0,1.0,0.0,0.0,2.0,16.0,5.0,2.0,0.0,0.3791955113410949,-7.037631034851074
RCJDLWXECMLHIS-UHFFFAOYSA-O,RCJDLWXECMLHIS,Cc1ccccc1NC(=O)CC[NH+]1CCCC1,geom_drugs,True,batch5,-5.757452964782715,0.3404942750930786,2.3634166717529297,3.487729787826538,2.3777077198028564,0.8447024822235107,1.0,0.9970521926879884,0.7058823704719543,0.0,2.2000467777252197,0.0,0.0836294963955879,4.364914894104004,0.466493159532547,0.1174077540636062,1.0,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1367918848991394,-5.757452964782715
RCLVMXFRPRHIAC-UHFFFAOYSA-N,RCLVMXFRPRHIAC,CCC(=O)Nc1nc2ccc3nc(C)sc3c2s1,geom_drugs,True,batch5,-4.412539005279541,0.3141606748104095,3.236968994140625,4.145976543426514,2.034574031829834,0.8128745555877686,0.9643957614898682,0.6719930768013,0.6111111044883728,0.0,2.3644728660583496,0.0,0.0,1.7107961177825928,0.4002135396003723,0.0,1.0,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1578705012798309,-4.412539005279541
RCSCXOWGVOJIIW-UHFFFAOYSA-N,RCSCXOWGVOJIIW,Cc1cc(C(=O)c2ccccc2)c(NC(=O)CCl)s1,geom_drugs,True,batch5,-5.800327301025391,0.2725609540939331,3.4630064964294434,2.351936101913452,1.2612777948379517,0.8794552087783813,0.9491869807243348,0.8932783007621765,0.5789473652839661,0.0,2.132972240447998,0.0,0.0,5.5353312492370605,0.7753123044967651,0.0,0.1595627665519714,0.0,0.0,5.0,16.0,1.0,1.0,0.0,0.2164962440729141,-5.800327301025391
RDBCZDHFEAODBS-XDJHFCHBSA-N,RDBCZDHFEAODBS,Cc1ccc(N/N=C2\CC(=O)c3ccccc32)cc1Cl,geom_drugs,True,batch5,-5.294837951660156,0.2759646475315094,3.804112672805786,4.18928337097168,1.10579252243042,0.8911541104316711,0.9822487831115724,0.8333140015602112,0.550000011920929,0.0,2.1242709159851074,0.0,0.0,2.4951374530792236,0.7566630244255066,0.0,1.0,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.1686954647302627,-5.294837951660156
RDDCRKZFTGZZDR-UHFFFAOYSA-N,RDDCRKZFTGZZDR,Cc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)c(C)c1,geom_drugs,True,batch5,-5.583028793334961,0.3122662305831909,0.193586990237236,1.5959209203720093,3.3626022338867188,0.9520286917686462,1.0,1.0,0.9473684430122375,0.0,2.1055924892425537,0.0,0.1100667864084243,4.1381683349609375,0.5965557098388672,0.137157142162323,0.4452252686023712,0.0,0.0,15.0,28.0,4.0,1.0,0.0,0.5486420392990112,-5.583028793334961
RDFQSSDFTVUAKJ-UHFFFAOYSA-N,RDFQSSDFTVUAKJ,O=P1(Nc2ccc(F)cc2)COc2ccccc2OC1,geom_drugs,True,batch5,-5.925581932067871,0.2798014879226684,3.361013650894165,2.9815094470977783,1.7489652633666992,0.8695340752601624,1.0,0.7976417541503906,0.6499999761581421,1.0,2.0811147689819336,0.0,0.0,2.8999669551849365,0.6716248393058777,0.0,0.8740346431732178,0.0,0.0,5.0,15.0,4.0,3.0,0.0,0.2188930362462997,-5.925581932067871
RDGQGMCEYQMXJG-ZHACJKMWSA-N,RDGQGMCEYQMXJG,CCCCn1c(/C=C/c2ccco2)nc2ccccc21,geom_drugs,True,batch5,-3.946566104888916,0.2751193940639496,3.544182538986206,4.416329860687256,1.9789953231811523,0.920831561088562,1.0,0.8714034557342529,0.6000000238418579,1.0,1.6811634302139282,0.0,0.0329184681177139,5.248175621032715,0.0,0.1879051029682159,1.0,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1889990121126175,-3.946566104888916
RDHOORIHIGDOCT-UHFFFAOYSA-N,RDHOORIHIGDOCT,CC1=C([N+](=O)[O-])C(c2ccccc2)NC(=O)N1,geom_drugs,True,batch5,-6.066021919250488,0.3906325101852417,3.1110684871673584,3.771252393722534,1.6209204196929932,0.7223512530326843,1.0,0.8195165395736694,0.7058823704719543,1.0,1.9740304946899416,0.0,0.0160669479519128,5.1664910316467285,0.4479769468307495,0.0422471091151237,0.8199387192726135,0.0,0.0,3.0,15.0,3.0,2.0,0.2022500038146972,0.1639047563076019,-6.066021919250488
RDRLZNNHJWYEQJ-UHFFFAOYSA-N,RDRLZNNHJWYEQJ,Cc1cc2c(C)cc(=O)[nH]c2cc1NC(=O)CCl,geom_drugs,True,batch5,-6.708912372589111,0.3108589649200439,1.6279631853103638,1.240880846977234,2.428697347640991,0.8160859942436218,1.0,1.0,0.8888888955116272,1.0,1.7527873516082764,0.0,0.0,4.50060510635376,0.6292242407798767,0.0,0.5336288809776306,0.0,0.0,2.0,18.0,3.0,2.0,0.02449999935925,0.1538927257061004,-6.708912372589111
RDTYDARNDCRSJY-VUHLXAPZSA-N,RDTYDARNDCRSJY,CN=C1S/C(=C\c2ccc(O)c(Br)c2)C(=O)N1C,geom_drugs,True,batch5,-4.508185863494873,0.2947610318660736,2.2381949424743652,3.6546859741210938,2.410723924636841,0.8414337038993835,1.0,0.9443694949150084,0.7222222089767456,1.0,1.9014126062393188,0.0,0.0,3.762917995452881,0.2522755861282348,0.0,0.2746527194976806,1.0,0.2867933809757232,5.0,15.0,1.0,1.0,0.0,0.1565323173999786,-4.508185863494873
REBFPHWFSWYFQA-UHFFFAOYSA-N,REBFPHWFSWYFQA,Cn1ccnc1SCC(=O)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.124382019042969,0.3074982464313507,2.0905449390411377,1.9872138500213623,3.12693190574646,0.8654050230979919,1.0,0.9970521926879884,0.699999988079071,1.0,2.01493239402771,0.0,0.0570987202227115,2.0717363357543945,0.3094827532768249,0.0784943252801895,0.3729114830493927,0.0,0.0,3.0,20.0,3.0,0.0,0.0,0.1718697398900985,-5.124382019042969
REYFJDPCWQRWAA-UHFFFAOYSA-O,REYFJDPCWQRWAA,c1ccc(CN(CC2=NCC[NH2+]2)c2ccccc2)cc1,geom_drugs,True,batch5,-5.414098739624023,0.2664342224597931,3.049922227859497,3.95882511138916,1.965212345123291,0.9418781399726868,1.0,1.0,0.6499999761581421,1.0,1.8380889892578125,0.0,0.0256445556879043,5.447683334350586,0.2087884694337844,0.1813626736402511,0.6261085271835327,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1777582019567489,-5.414098739624023
REZGJSVTYVDQFX-UHFFFAOYSA-N,REZGJSVTYVDQFX,Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-5.140731334686279,0.2026862353086471,5.130184650421143,6.015688419342041,2.043346881866455,0.9584516286849976,0.8047131299972534,0.5682191252708435,0.5,1.0,1.9309476613998413,0.0,0.0,4.271309852600098,0.0279490072280168,0.0,0.279777467250824,0.0,0.0,1.0,9.0,2.0,1.0,0.0,0.1548876166343689,-5.140731334686279
RFESZRKCLAMAKV-UHFFFAOYSA-O,RFESZRKCLAMAKV,Cc1ccc(C[NH2+]CC(O)c2ccccc2)s1,geom_drugs,True,batch5,-6.071490287780762,0.3546770215034485,3.1322243213653564,4.273350715637207,2.1998791694641113,0.8492616415023804,1.0,0.8235852122306824,0.5882353186607361,1.0,1.8051373958587649,0.0,0.1431030482053756,3.144725799560547,0.657088577747345,0.1432123929262161,1.0,0.0,0.0,3.0,17.0,1.0,2.0,0.0,0.1244693025946617,-6.071490287780762
RFHMFKAFXHHIGW-UHFFFAOYSA-N,RFHMFKAFXHHIGW,COC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl,geom_drugs,True,batch5,-3.8537845611572266,0.1851654052734375,5.118716239929199,5.4064459800720215,0.9816145300865172,0.8506379723548889,0.6201061010360718,0.6201061010360718,0.3684210479259491,2.0,1.876115560531616,0.0,0.0013803627807646,6.541138172149658,0.2507920563220978,0.0449834391474723,0.5133628845214844,0.0,0.0,4.0,11.0,0.0,1.0,0.0,0.1967973411083221,-3.8537845611572266
RFSFASIMEZONPU-UHFFFAOYSA-N,RFSFASIMEZONPU,CC1(C)CC(N2CCN(c3ccccc3)CC2)=CC(=[N+]2CCCC2)C1,geom_drugs,True,batch5,-6.365847587585449,0.2500188648700714,2.3329756259918213,3.5472710132598877,2.8051986694335938,1.2458494901657104,1.0,1.0,0.6399999856948853,0.0,2.417057991027832,0.0,0.0,4.883031845092773,0.0,0.0,0.9460277557373048,0.0,0.0,3.0,28.0,2.0,2.0,0.0,0.1451908349990844,-6.365847587585449
RFTKKJMESXPXLC-UHFFFAOYSA-N,RFTKKJMESXPXLC,Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1,geom_drugs,True,batch5,-5.323207855224609,0.2722421586513519,3.6057190895080566,4.754172325134277,2.19270920753479,0.9143799543380736,1.0,1.0,0.6190476417541504,0.0,2.226715564727783,0.0,0.0,4.813619613647461,0.2216507196426391,0.0,0.7309520244598389,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1777614057064056,-5.323207855224609
RGALGGLVAVAWTL-UHFFFAOYSA-N,RGALGGLVAVAWTL,CC1(C)CN=C(N2CCN(C3=NCC(C)(C)S3)CC2)S1,geom_drugs,True,batch5,-6.474157333374023,0.263909250497818,2.99853253364563,2.905294418334961,2.605308771133423,1.0350106954574585,1.0,1.0,0.6499999761581421,0.0,2.266355276107788,0.0,0.0242793951183557,5.541609287261963,0.3533601462841034,0.0956228226423263,0.1889574974775314,0.0,0.0,4.0,24.0,3.0,1.0,0.0,0.1115160435438156,-6.474157333374023
RGCDLOJNNSPNAL-UHFFFAOYSA-N,RGCDLOJNNSPNAL,Cn1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)n1,geom_drugs,True,batch5,-5.145589828491211,0.3309061527252197,0.7021687030792236,1.648124098777771,3.331604480743408,0.8109533786773682,1.0,0.85518878698349,0.7777777910232544,0.0,2.5285439491271973,0.0,0.0144675467163324,1.930011749267578,0.1866449862718582,0.0433051958680152,1.0,0.0,0.0,2.0,14.0,4.0,1.0,0.0,0.156262457370758,-5.145589828491211
RGKWUPQSQGIZAY-UHFFFAOYSA-N,RGKWUPQSQGIZAY,Cc1ccc(C2C(N)C(=O)N2c2ccc(C)cc2)cc1,geom_drugs,True,batch5,-5.905218124389648,0.2486203014850616,4.148087501525879,3.917446613311768,1.1236624717712402,0.9268530607223512,1.0,0.94516521692276,0.6000000238418579,2.0,1.7346562147140503,0.0,0.0,4.925434589385986,0.4676458239555359,0.0,1.0,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.4089023172855377,-5.905218124389648
RGNPXEMHSDVXIB-UHFFFAOYSA-N,RGNPXEMHSDVXIB,CCC1C(=O)CC(c2ccco2)NC1c1ccco1,geom_drugs,True,batch5,-5.097979545593262,0.2922152280807495,3.2208094596862793,2.744236707687378,2.7268471717834473,0.8645734786987305,1.0,1.0,0.6842105388641357,0.0,2.306527853012085,0.0,0.0,3.3423547744750977,0.7338564395904541,0.0,0.3196476399898529,0.0,0.0,9.0,22.0,2.0,1.0,0.0,0.1733606904745102,-5.097979545593262
RGWMQRIVRVMZGT-UHFFFAOYSA-N,RGWMQRIVRVMZGT,COc1cccc(C2CC(=O)Nc3cc4c(cc32)CCC4)c1,geom_drugs,True,batch5,-6.151588439941406,0.2476650476455688,3.8126044273376465,5.022207260131836,2.3669707775115967,0.9831110835075378,1.0,1.0,0.5454545617103577,1.0,2.013892889022827,0.0,0.0,4.591744422912598,0.5395150184631348,0.0,0.7781221866607666,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.1487831622362136,-6.151588439941406
RHEDYKOFJDGFOB-UHFFFAOYSA-N,RHEDYKOFJDGFOB,Cc1cccc(C)c1N1CCN(C(=O)N2CCCCC2)CC1,geom_drugs,True,batch5,-5.564624309539795,0.2736965417861938,2.3459880352020264,3.6003153324127197,2.2599213123321533,1.082752704620361,1.0,1.0,0.6818181872367859,0.0,2.253297805786133,0.0,0.0501548796892166,3.125366449356079,0.5133715867996216,0.050224769860506,1.0,0.0,0.0,13.0,30.0,4.0,1.0,0.0,0.1616920232772827,-5.564624309539795
RHGJUYXJHKRMFY-UHFFFAOYSA-N,RHGJUYXJHKRMFY,CC(C)(C)C(=O)NC(=O)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch5,-5.783434867858887,0.2883089780807495,3.0741024017333984,3.086437940597534,1.1214194297790527,0.8757275938987732,1.0,0.845880389213562,0.699999988079071,1.0,1.838978886604309,0.0,0.025300309062004,2.940171241760254,0.5872271060943604,0.0257309451699256,1.0,0.0,0.0,10.0,14.0,3.0,1.0,0.0,0.1767254173755645,-5.783434867858887
RHIKOVLRLSSYKP-UHFFFAOYSA-N,RHIKOVLRLSSYKP,COc1cc(NC(=O)c2c(F)cccc2F)c(Cl)cc1Cl,geom_drugs,True,batch5,-6.093172073364258,0.2773214876651764,1.6552753448486328,3.14953088760376,2.681546211242676,0.8992974758148193,1.0,1.0,0.8095238208770752,0.0,2.2797181606292725,0.0,0.0,2.876382112503052,0.0,0.0,0.5806240439414978,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1766551285982132,-6.093172073364258
RHKQXCFGQFIGNO-UHFFFAOYSA-N,RHKQXCFGQFIGNO,COc1cccc(CN2CCNCC2)c1OC,geom_drugs,True,batch5,-6.02869176864624,0.3150205910205841,1.354475498199463,2.773070812225342,2.949350118637085,0.8352687954902649,1.0,1.0,0.8823529481887817,0.0,2.194016456604004,0.0,0.0145864719524979,5.613515377044678,0.1018841788172721,0.1251491010189056,0.2298510372638702,0.0,0.0,11.0,28.0,3.0,3.0,0.0,0.1060154065489769,-6.02869176864624
RHMXXJGYXNZAPX-UHFFFAOYSA-N,RHMXXJGYXNZAPX,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,geom_drugs,True,batch5,-6.306385517120361,0.3139486908912658,0.971976101398468,2.4754607677459717,2.6660847663879395,0.7976487278938293,1.0,1.0,0.949999988079071,2.0,1.8762613534927368,0.0,0.0,4.193609714508057,0.0,0.0,0.5189039707183838,2.0,1.7218246459960938,9.0,17.0,5.0,3.0,0.5805000066757202,0.4324968755245209,-6.306385517120361
RHOVHTSGPYTOHP-UHFFFAOYSA-N,RHOVHTSGPYTOHP,Oc1c(Br)cc(Br)cc1C=NCc1ccc(F)cc1,geom_drugs,True,batch5,-4.809866428375244,0.3292703330516815,3.2908377647399902,4.299346923828125,2.570099115371704,0.8860501646995544,0.935751736164093,0.8483126163482666,0.5263158082962036,0.0,2.338773012161255,0.0,0.1397177577018737,3.1962602138519287,0.6059623956680298,0.1397182494401931,1.0,0.0,0.0,2.0,17.0,1.0,0.0,0.0,0.1395869702100753,-4.809866428375244
RHPDRNTUSRTUGG-UHFFFAOYSA-N,RHPDRNTUSRTUGG,Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Br,geom_drugs,True,batch5,-4.395527362823486,0.3404110670089721,1.0633209943771362,2.4214203357696533,3.1257150173187256,0.789017915725708,1.0,1.0,0.9411764740943908,0.0,2.181572914123535,0.0,0.0,1.1808786392211914,0.7569006085395813,0.0,1.0,0.0,0.0,2.0,16.0,4.0,1.0,0.0,0.1147307008504867,-4.395527362823486
RHQCCEHGFGFOFZ-UHFFFAOYSA-N,RHQCCEHGFGFOFZ,COc1ccc(NCN2C(=O)CCC2=O)cc1,geom_drugs,True,batch5,-6.175301551818848,0.363161563873291,2.11084246635437,3.3923330307006836,2.6507813930511475,0.7600859999656677,1.0,0.8973469734191895,0.7647058963775635,0.0,2.241849660873413,0.0,0.0,1.790623903274536,0.3190753161907196,0.0,1.0,0.0,0.0,7.0,18.0,4.0,1.0,0.0,0.1991336196660995,-6.175301551818848
RHVPYGDUORFUQO-VOTSOKGWSA-N,RHVPYGDUORFUQO,O=C(/C=C/c1ccco1)NCc1ccccn1,geom_drugs,True,batch5,-5.2829084396362305,0.3729582130908966,1.7076172828674316,1.3840328454971311,3.0572032928466797,0.7479569911956787,1.0,0.8714034557342529,0.7058823704719543,0.0,2.3456218242645264,0.0,0.0,2.2688612937927246,0.2337113469839096,0.0,0.7062744498252869,0.0,0.0,7.0,17.0,3.0,2.0,0.0,0.1785653233528137,-5.2829084396362305
RIHYCKJCWUJUIV-UHFFFAOYSA-N,RIHYCKJCWUJUIV,O=S(=O)(NCc1cccnc1)c1ccccc1,geom_drugs,True,batch5,-5.669712543487549,0.3553327023983001,0.8512823581695557,2.284029722213745,3.022386312484741,0.7698637843132019,1.0,0.9192217588424684,0.8823529481887817,0.0,2.2406105995178223,0.0,0.0,1.2743501663208008,0.6805616617202759,0.0,1.0,0.0,0.0,3.0,17.0,4.0,0.0,0.0,0.1603890657424926,-5.669712543487549
RIMPFIUJKPYYMG-UHFFFAOYSA-O,RIMPFIUJKPYYMG,C[NH+](C)C(Cc1ccccc1)C(=O)c1cccs1,geom_drugs,True,batch5,-5.455672740936279,0.3195704221725464,2.9008443355560303,3.891848802566528,2.0999300479888916,0.8921864032745361,1.0,0.94516521692276,0.7222222089767456,0.0,2.20426869392395,0.0,0.0879379212856292,4.244489669799805,0.4147739708423614,0.1155115738511085,1.0,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1635007858276367,-5.455672740936279
RIQNABAIBZJKLC-AWEZNQCLSA-N,RIQNABAIBZJKLC,C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCC1,geom_drugs,True,batch5,-3.875938892364502,0.2751995027065277,3.8937582969665527,4.344864368438721,1.159381866455078,0.995641589164734,1.0,0.7716982960700989,0.550000011920929,0.0,2.374399900436402,0.0,0.0422860793769359,3.7110486030578618,0.4175646007061004,0.0451391786336898,0.7835549116134644,0.0,0.0,3.0,15.0,3.0,0.0,0.0,0.1238297447562217,-3.875938892364502
RITUOSPVHZGHDM-YFHOEESVSA-N,RITUOSPVHZGHDM,CCOc1ccc(/C=C2\NC(=S)NC2=O)cc1,geom_drugs,True,batch5,-5.47531270980835,0.3441030085086822,2.9228904247283936,3.299624443054199,1.3780581951141355,0.771412193775177,1.0,0.9970521926879884,0.6470588445663452,1.0,1.9964216947555544,0.0,0.0,6.313846111297607,0.3041682541370392,0.0,0.2786127924919128,0.0,0.0,5.0,20.0,1.0,3.0,0.0,0.0743833631277084,-5.47531270980835
RIXLRVOYIDGBIW-UHFFFAOYSA-N,RIXLRVOYIDGBIW,Cc1csc(=Nc2cccnc2)n1CC1CCCCC1,geom_drugs,True,batch5,-4.9731316566467285,0.2519592046737671,3.9804394245147705,4.902798652648926,2.6639950275421143,0.980731189250946,0.9180957078933716,0.6201061010360718,0.550000011920929,0.0,2.2138514518737793,0.0,0.0321205034852027,4.376579284667969,0.0,0.090806096792221,0.1033566519618034,0.0,0.0,4.0,11.0,3.0,0.0,0.0,0.1297977417707443,-4.9731316566467285
RIYAVBCWDKJNNO-UHFFFAOYSA-N,RIYAVBCWDKJNNO,N#Cc1ncc(C(F)(F)F)cc1Sc1ccccc1N,geom_drugs,True,batch5,-5.464308261871338,0.2603832185268402,3.771787643432617,3.287142515182495,0.6472732424736023,0.835182785987854,0.7955248355865479,0.6464699506759644,0.550000011920929,0.0,2.1130614280700684,0.0,0.0066505246795713,1.7905720472335815,0.3011001646518707,0.01092788297683,0.6137356162071228,1.0,0.6094246506690979,7.0,11.0,1.0,1.0,0.0149999996647238,0.2622300982475281,-5.464308261871338
RJHAJQSWEUEPCY-FFIYZWDUSA-N,RJHAJQSWEUEPCY,N=C1S/C(=C\c2ccco2)C(=O)N1c1nccs1,geom_drugs,True,batch5,-6.608551979064941,0.3614778816699981,1.7626599073410034,2.991525173187256,2.9614343643188477,0.7621791958808899,1.0,0.59416264295578,0.7777777910232544,0.0,2.330549716949463,0.0,0.0,2.304508686065674,0.0452776104211807,0.0,0.7572824358940125,0.0,0.0,3.0,10.0,5.0,0.0,0.1698333323001861,0.1271175295114517,-6.608551979064941
RJISTTKVAXCGAC-UHFFFAOYSA-N,RJISTTKVAXCGAC,CC1CCc2nc(NCCO)nc(C(F)(F)F)c2C1,geom_drugs,True,batch5,-4.741774559020996,0.2979868054389953,3.927863359451294,2.9545464515686035,1.3907188177108765,0.8398852944374084,1.0,0.9232904314994812,0.5789473652839661,1.0,1.846757411956787,0.0,0.0051362095400691,4.972724914550781,0.5288841128349304,0.0112678539007902,0.5396856665611267,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.2540842592716217,-4.741774559020996
RJLJTVOICPYKPA-UHFFFAOYSA-O,RJLJTVOICPYKPA,CC12CN3CC(C)(C[NH+](C1)C3c1cc3ccccc3[nH]1)C2=O,geom_drugs,True,batch5,-5.89430046081543,0.2462175786495208,3.4813618659973145,4.1396613121032715,1.628401279449463,0.9952114820480348,1.0,0.9711086750030518,0.5909090638160706,1.0,2.0580625534057617,0.0,0.0,1.7494049072265625,0.8763774633407593,0.0,1.0,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.099289558827877,-5.89430046081543
RJORQRIFWRVOAW-UHFFFAOYSA-N,RJORQRIFWRVOAW,O=C(NCCC1=CCCCC1)c1cnccn1,geom_drugs,True,batch5,-4.837841987609863,0.3293324708938598,1.62620747089386,1.5811628103256226,3.261671304702759,0.8039856553077698,1.0,0.8454599976539612,0.7647058963775635,0.0,2.4289731979370117,0.0,0.0,2.442514181137085,0.9783674478530884,0.0,1.0,0.0,0.0,6.0,16.0,4.0,1.0,0.0,0.1586365401744842,-4.837841987609863
RJOWTKXJOABMPB-UHFFFAOYSA-N,RJOWTKXJOABMPB,CC1CC(NC(=O)C2(C)CC2(Cl)Cl)CC(C)(C)C1,geom_drugs,True,batch5,-5.380539417266846,0.2578312158584595,1.716784954071045,3.043879270553589,2.6712844371795654,0.981849491596222,1.0,1.0,0.7777777910232544,0.0,2.335579633712769,0.0,0.0,1.745615005493164,0.2782106697559356,0.0,0.7788906097412109,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.1600010097026825,-5.380539417266846
RJRIKGRJHSEXBY-UHFFFAOYSA-N,RJRIKGRJHSEXBY,O=C(NC1CCCCC1)c1c2c(nc3ccccc13)CCC2,geom_drugs,True,batch5,-4.849462509155273,0.2305321097373962,4.686800956726074,5.744264125823975,2.4034199714660645,1.0160859823226929,0.9450582265853882,0.8017104268074036,0.409090906381607,1.0,1.9562199115753176,0.0,0.0,4.993943214416504,0.1641357988119125,0.0,0.581807553768158,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.1257406622171402,-4.849462509155273
RJVGAHBYZTUEIS-UHFFFAOYSA-N,RJVGAHBYZTUEIS,Cc1sc2nc(CN3CCC(C)CC3)nc(Cl)c2c1C,geom_drugs,True,batch5,-4.700628280639648,0.2837555110454559,3.5876543521881104,4.851565837860107,2.581409215927124,0.9924587607383728,1.0,0.953302562236786,0.550000011920929,0.0,2.3909435272216797,0.0,0.0605133771896362,2.469254732131958,0.0,0.1383115649223327,1.0,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.1326928734779358,-4.700628280639648
RKDGAONZEPYEBT-UHFFFAOYSA-N,RKDGAONZEPYEBT,CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,geom_drugs,True,batch5,-8.059261322021484,0.3793963491916656,0.1823737472295761,1.5801641941070557,3.2856204509735107,0.727455198764801,1.0,0.9192217588424684,1.0,1.0,2.03623628616333,0.0,0.0,1.7225475311279297,0.437629759311676,0.0,0.8184283375740051,0.0,0.0,1.0,17.0,6.0,0.0,0.3925000131130218,0.1994052231311798,-8.059261322021484
RKDYXNVXBHQSLA-UHFFFAOYSA-N,RKDYXNVXBHQSLA,CN1C(=O)NC(c2ccc(Cl)cc2)C2=C1CC(C)(C)CC2=O,geom_drugs,True,batch5,-5.432218074798584,0.2545484602451324,4.273827075958252,4.186672210693359,0.9263901114463806,1.0216200351715088,1.0,0.9548940062522888,0.5454545617103577,0.0,2.104952573776245,0.0,0.0015526186907663,6.408699989318848,0.13094562292099,0.0407326184213161,0.726586103439331,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.1602291911840438,-5.432218074798584
RKMMNJJFYFRSOY-UHFFFAOYSA-O,RKMMNJJFYFRSOY,O=C(c1ccccc1)C(C[NH+]1CCCC1)c1ccccc1,geom_drugs,True,batch5,-5.129292964935303,0.2943004071712494,3.548563003540039,4.322378158569336,1.8107028007507324,1.001089572906494,1.0,0.9711086750030518,0.5714285969734192,0.0,2.218757152557373,0.0,0.0859934613108635,4.116003036499023,0.4322964251041412,0.1060633510351181,1.0,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1903842985630035,-5.129292964935303
RKPHYCPTGBOPTQ-UHFFFAOYSA-N,RKPHYCPTGBOPTQ,COc1ccccc1NC(=O)Nc1ccccc1Br,geom_drugs,True,batch5,-5.204475402832031,0.2992034554481506,2.540825128555298,3.619241237640381,2.5484368801116943,0.8699641823768616,1.0,0.7976417541503906,0.6315789222717285,0.0,2.2133195400238037,0.0,0.0213482286781072,3.525162935256958,0.0,0.0438400879502296,0.7535610795021057,0.0,0.0,7.0,16.0,4.0,3.0,0.0,0.1744675040245056,-5.204475402832031
RKXBLJFRZIEOIM-VIZOYTHASA-N,RKXBLJFRZIEOIM,Oc1ccccc1/C=N/Nc1nccnc1Cl,geom_drugs,True,batch5,-5.75841760635376,0.3728012442588806,2.3244144916534424,3.253955364227295,2.954514503479004,0.735741913318634,1.0,0.7198113203048706,0.7058823704719543,1.0,1.9632632732391355,0.0,0.0,2.650965929031372,0.0165697261691093,0.0,0.5264403223991394,0.0,0.0,2.0,13.0,4.0,1.0,0.1386666595935821,0.1299413293600082,-5.75841760635376
RKYGRLLANSDFCK-UHFFFAOYSA-N,RKYGRLLANSDFCK,COC(=O)C1=C(O)CSC1=Nc1ccc(C)cc1,geom_drugs,True,batch5,-4.961246013641357,0.3263662159442901,2.797344207763672,3.2610816955566406,1.4545483589172363,0.8182365298271179,1.0,0.9192217588424684,0.7222222089767456,0.0,2.352801561355591,0.0,0.0154730165377259,5.301494598388672,0.4399629235267639,0.0466730706393718,0.8199103474617004,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.1239164173603057,-4.961246013641357
RLAZOFIEZBXHTG-UHFFFAOYSA-N,RLAZOFIEZBXHTG,CSc1ccccc1C(=O)NC1CCCc2ccccc21,geom_drugs,True,batch5,-4.831860542297363,0.2560903131961822,4.439728736877441,4.122494697570801,0.2435516715049743,0.9963871240615844,1.0,1.0,0.5714285969734192,0.0,2.1750059127807617,0.0,0.0,5.556575298309326,0.3693983256816864,0.0,0.4112508594989776,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.2053113281726837,-4.831860542297363
RLCAWBGFEAYDNE-UHFFFAOYSA-N,RLCAWBGFEAYDNE,O=C(NC1CCCCCCC1)c1cc(F)c(F)cc1Cl,geom_drugs,True,batch5,-5.886188983917236,0.2649982869625091,0.6278973817825317,1.292517066001892,2.992405891418457,0.9414193630218506,1.0,1.0,0.8500000238418579,0.0,2.3125219345092773,0.0,0.0,1.0405926704406738,0.8881769776344299,0.0,0.8249564170837402,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.2217706888914108,-5.886188983917236
RLDHRFZYYHWZQU-UHFFFAOYSA-N,RLDHRFZYYHWZQU,N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccs1,geom_drugs,True,batch5,-5.785472869873047,0.2451029866933822,3.9963088035583496,4.695804595947266,1.7094244956970217,0.9409605860710144,1.0,1.0,0.6363636255264282,2.0,1.7511686086654663,0.0,0.0,4.865170955657959,0.473618596792221,0.0,0.6829296946525574,0.0,0.0,4.0,19.0,1.0,2.0,0.0,0.1335404068231582,-5.785472869873047
RLELTFHLCHYBKM-UHFFFAOYSA-N,RLELTFHLCHYBKM,Cc1cc(C)cc(NC(=O)N2CCc3ccccc3C2)c1,geom_drugs,True,batch5,-5.70907735824585,0.2786152362823486,2.592834949493408,3.04221248626709,1.7695568799972534,0.9720430374145508,1.0,1.0,0.6666666865348816,0.0,2.3337953090667725,0.0,0.0430793799459934,3.591094970703125,0.3706986606121063,0.0447585880756378,1.0,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1444280296564102,-5.70907735824585
RLGFSWQPEUSZTO-UHFFFAOYSA-N,RLGFSWQPEUSZTO,S=C(Nc1ccc(Br)cc1Cl)Nn1cnnc1,geom_drugs,True,batch5,-5.929567337036133,0.3405853807926178,1.0461863279342651,1.6834588050842283,2.8370749950408936,0.7887885570526123,1.0,0.9322234988212584,0.8823529481887817,0.0,2.217592477798462,0.0,0.0,3.371858596801758,0.4129709899425506,0.0,0.448197990655899,0.0,0.0,5.0,14.0,3.0,1.0,0.0,0.5841690897941589,-5.929567337036133
RLGVNZYBNPKYEX-UHFFFAOYSA-N,RLGVNZYBNPKYEX,Cc1cccc(NC(=O)CCn2ccnc2C)c1,geom_drugs,True,batch5,-5.6732707023620605,0.3678926825523376,1.455655217170715,2.9121928215026855,2.666287422180176,0.8427240252494812,1.0,1.0,0.8333333134651184,1.0,1.8089491128921509,0.0,0.1641924530267715,3.8743972778320312,0.1357483565807342,0.1839643865823745,0.2190649211406707,1.0,0.4597759544849396,12.0,22.0,4.0,1.0,0.0,0.1784449219703674,-5.6732707023620605
RLGVOICAFZVPRF-UHFFFAOYSA-N,RLGVOICAFZVPRF,CCN(CC)S(=O)(=O)c1cc(C)c(C)cc1Br,geom_drugs,True,batch5,-6.013181686401367,0.2772278189659118,1.13083016872406,2.6861472129821777,2.804288625717163,0.8995555639266968,1.0,1.0,0.8823529481887817,0.0,2.282276153564453,0.0,0.0,2.824037790298462,0.0,0.0,0.8013410568237305,0.0,0.0,9.0,23.0,3.0,0.0,0.0,0.335532009601593,-6.013181686401367
RLGWGUXZIUQJPQ-UHFFFAOYSA-N,RLGWGUXZIUQJPQ,O=S(=O)(c1cc(F)ccc1F)N1CCN2CCCC2C1,geom_drugs,True,batch5,-6.770413398742676,0.3360784351825714,0.4835716784000397,1.5761771202087402,3.2076001167297363,0.8933619856834412,1.0,1.0,0.8999999761581421,0.0,2.2301137447357178,0.0,0.1256344020366668,2.8769075870513916,0.899884045124054,0.1289562582969665,0.850233256816864,1.0,0.2817012369632721,11.0,22.0,4.0,1.0,0.0,0.3598304688930511,-6.770413398742676
RLSPHTWPHKWUGJ-UHFFFAOYSA-N,RLSPHTWPHKWUGJ,OCC#CC[N+]1(CC#Cc2ccccc2)CCOCC1,geom_drugs,True,batch5,-6.813089370727539,0.250891238451004,0.51094651222229,1.6945639848709106,3.3521058559417725,0.9618924856185912,1.0,1.0,0.8999999761581421,1.0,1.867507815361023,0.0,0.0,4.958785533905029,0.611599862575531,0.0,1.0,0.0,0.0,6.0,30.0,2.0,2.0,0.0,0.1852592676877975,-6.813089370727539
RLTCGGPMJODAEL-UHFFFAOYSA-N,RLTCGGPMJODAEL,CC12CC(NC(=O)N1Cc1ccccc1)c1cc(Cl)ccc1O2,geom_drugs,True,batch5,-6.949587345123291,0.2648930549621582,0.802483081817627,2.4172370433807373,2.984224319458008,1.0205591917037964,1.0,1.0,0.8695651888847351,0.0,2.253851413726806,0.0,0.0243690349161624,1.7126070261001587,0.4545005559921264,0.042368184775114,0.8122648596763611,0.0,0.0,10.0,28.0,4.0,2.0,0.0,0.2145910710096359,-6.949587345123291
RLTFSIFTPSJBLB-UHFFFAOYSA-N,RLTFSIFTPSJBLB,CCOC(=O)CC1Sc2ccccc2NC1=O,geom_drugs,True,batch5,-6.113067626953125,0.346603125333786,1.9241756200790403,1.0585341453552246,2.4909136295318604,0.78190678358078,1.0,0.8714034557342529,0.8235294222831726,1.0,2.0995078086853027,0.0,0.023853737860918,1.6528170108795166,0.4961074292659759,0.0433967560529708,1.0,0.0,0.0,3.0,17.0,4.0,2.0,0.0,0.1557589918375015,-6.113067626953125
RLUKXMWBYJBRHH-UHFFFAOYSA-N,RLUKXMWBYJBRHH,CC(C)c1ccc2oc(=O)cc(CN3CCCCC3)c2c1,geom_drugs,True,batch5,-5.224937438964844,0.2480299323797226,4.124786853790283,4.736156940460205,1.3190127611160278,1.0087168216705322,0.9970521926879884,0.9970521926879884,0.4761904776096344,1.0,1.9576817750930784,0.0,0.0086271073669195,5.698549747467041,0.2193729132413864,0.0821662247180938,0.3970903754234314,0.0,0.0,7.0,20.0,0.0,2.0,0.0,0.2826902568340301,-5.224937438964844
RLZINRKDFUDZLH-UHFFFAOYSA-N,RLZINRKDFUDZLH,Clc1ccc(CN=C2Nc3ccccc3CS2)cc1,geom_drugs,True,batch5,-5.499729156494141,0.2731509804725647,1.6738221645355225,3.109374523162842,2.948577642440796,0.8843870759010315,1.0,1.0,0.7368420958518982,1.0,2.0983831882476807,0.0,0.0,1.828317403793335,0.8647943735122681,0.0,1.0,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.0830345526337623,-5.499729156494141
RMCNNLINCVFSIL-CLFYSBASSA-N,RMCNNLINCVFSIL,O=[N+]([O-])C(=C1Nc2ccccc2N1)/C(Cl)=C(/Cl)Br,geom_drugs,True,batch5,-4.213672161102295,0.3132203817367553,2.521764039993286,3.7028167247772217,2.536604404449463,0.8126451373100281,1.0,0.7206670641899109,0.7777777910232544,1.0,1.977406620979309,0.0,0.0,2.677449941635132,0.0,0.0,0.1960563957691192,0.0,0.0,4.0,9.0,5.0,0.0,0.1199999973177909,0.1036166176199913,-4.213672161102295
RMFBUUYGUMPGRO-UHFFFAOYSA-N,RMFBUUYGUMPGRO,S=C(NCC1CCCO1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-5.413418292999268,0.279931366443634,0.7795690894126892,2.341043472290039,2.9723236560821533,0.8923584222793579,1.0,1.0,0.7777777910232544,0.0,2.371943235397339,0.0,0.0,2.6704304218292236,0.0,0.0,0.8282041549682617,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.3407518863677978,-5.413418292999268
RMGDMCJTEQORBP-UHFFFAOYSA-N,RMGDMCJTEQORBP,Cc1ccc2c(CC(=O)NC3=NCCS3)coc2c1,geom_drugs,True,batch5,-5.826209545135498,0.2856201827526092,2.1059939861297607,3.2518482208251953,2.0494046211242676,0.8578924536705017,1.0,0.94516521692276,0.7894737124443054,1.0,1.820210337638855,0.0,0.0,3.2565622329711914,0.0,0.0,1.0,1.0,0.4036008417606354,5.0,18.0,4.0,2.0,0.0,0.1801932901144027,-5.826209545135498
RMGXEAWYXGCDFG-UHFFFAOYSA-N,RMGXEAWYXGCDFG,CCC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch5,-5.677374839782715,0.3155181407928467,1.72811758518219,1.6402922868728638,2.495025873184204,0.8153978586196899,1.0,0.9500746726989746,0.800000011920929,1.0,2.091958522796631,0.0,0.0093112410977482,1.2834430932998655,0.8759140372276306,0.0233248677104711,1.0,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.1841052770614624,-5.677374839782715
RMNVNIGZUDWDJQ-UHFFFAOYSA-N,RMNVNIGZUDWDJQ,O=C(NCC1COc2ccccc2O1)c1cccs1,geom_drugs,True,batch5,-6.397921562194824,0.3046431839466095,3.040895700454712,3.4584672451019287,1.961309790611267,0.8416343927383423,1.0,0.8973469734191895,0.6842105388641357,0.0,2.128263235092163,0.0,0.0,5.26152229309082,0.4380293190479278,0.0,0.9710449576377868,0.0,0.0,3.0,17.0,4.0,3.0,0.0,0.2596256732940674,-6.397921562194824
RMPYPIVZYUDLIM-UHFFFAOYSA-N,RMPYPIVZYUDLIM,O=C(CN1CCOCC1)c1c[nH]c2ccccc12,geom_drugs,True,batch5,-5.916644096374512,0.3113280832767486,0.7505501508712769,1.339643478393555,2.8924195766448975,0.8153978586196899,1.0,1.0,0.8888888955116272,1.0,1.6955699920654297,0.0,0.0,0.9695352911949158,0.8494897484779358,0.0,1.0,0.0,0.0,2.0,22.0,4.0,1.0,0.0,0.1672413349151611,-5.916644096374512
RMUONOKGKZZHAC-UHFFFAOYSA-N,RMUONOKGKZZHAC,OCCN(Cc1ccccc1)Cc1ccccc1F,geom_drugs,True,batch5,-6.61394739151001,0.3278069496154785,3.5205514430999756,4.535472393035889,2.1190359592437744,0.8921864032745361,1.0,1.0,0.6315789222717285,1.0,1.7047951221466064,0.0,0.1284635663032531,3.5501275062561035,0.4884481430053711,0.1324615776538849,1.0,1.0,0.238524928689003,6.0,20.0,1.0,2.0,0.0,0.1427558958530426,-6.61394739151001
RMXGLOPWFFSJAP-UHFFFAOYSA-N,RMXGLOPWFFSJAP,Nc1nc2ccc(C(=O)N3CCCCC3)cc2s1,geom_drugs,True,batch5,-6.357497215270996,0.3148909509181976,1.6678969860076904,1.424039006233215,2.4428069591522217,0.8250609040260315,1.0,1.0,0.7777777910232544,0.0,2.2062015533447266,0.0,0.0,1.0526106357574463,0.7962141633033752,0.0,1.0,0.0,0.0,3.0,25.0,2.0,1.0,0.0,0.2946012616157532,-6.357497215270996
RNCLSDUIYZCXFK-UHFFFAOYSA-N,RNCLSDUIYZCXFK,CC(C)(C)NC(=O)COc1ccccc1C#N,geom_drugs,True,batch5,-5.429221153259277,0.3262266814708709,0.4401345252990722,1.458119511604309,3.344921827316284,0.8083440661430359,1.0,1.0,1.0,0.0,2.2613542079925537,0.0,0.0,2.530155897140503,0.8216081857681274,0.0,0.912097692489624,0.0,0.0,3.0,26.0,4.0,2.0,0.0353333316743373,0.1512683928012848,-5.429221153259277
RNDRZFKDMAEXKM-UHFFFAOYSA-N,RNDRZFKDMAEXKM,O=C(Cc1cccc(C(F)(F)F)c1)NCc1cccc(Cl)c1,geom_drugs,True,batch5,-5.216552257537842,0.2641061842441559,0.2585777044296264,1.668582320213318,3.382514476776123,0.9636129140853882,1.0,1.0,0.6363636255264282,0.0,2.181553602218628,0.0,0.0078064566478133,4.481368541717529,0.7144490480422974,0.0117685124278068,0.4111625254154205,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1443952620029449,-5.216552257537842
RNHDWLRHUJZABX-UHFFFAOYSA-N,RNHDWLRHUJZABX,COC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,geom_drugs,True,batch5,-5.078884601593018,0.268387883901596,3.2546393871307373,3.6378815174102783,1.5867241621017456,0.9318996667861938,1.0,1.0,0.6666666865348816,0.0,2.1260123252868652,0.0,0.0024302168749272,6.625744342803955,0.3439305424690246,0.0456914752721786,0.7729105949401855,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.1608282029628753,-5.078884601593018
RNIHVKVHRCJGBB-UHFFFAOYSA-N,RNIHVKVHRCJGBB,CC(=O)Nc1nc(COc2ccccc2)cs1,geom_drugs,True,batch5,-5.801299095153809,0.3413603007793426,1.9583330154418943,1.303425669670105,2.021723747253418,0.7748817205429077,1.0,0.94516521692276,0.7647058963775635,1.0,1.928322672843933,0.0,0.0,5.346482753753662,0.7393971681594849,0.0,0.3454056084156036,0.0,0.0,2.0,18.0,2.0,2.0,0.0,0.1698758453130722,-5.801299095153809
RNQIHZNYBSBNCC-UHFFFAOYSA-O,RNQIHZNYBSBNCC,OC(C[NH2+]Cc1ccncc1)c1ccccc1,geom_drugs,True,batch5,-6.380442142486572,0.3129788935184479,2.9960484504699707,3.54825210571289,1.5488401651382446,0.8064802885055542,0.9928765296936036,0.7976417541503906,0.5882353186607361,2.0,1.8418949842453003,0.0,0.0160268899053335,5.6420416831970215,0.0,0.1423525512218475,0.1724022328853607,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.2039786428213119,-6.380442142486572
RNYCSAMRETXICK-WTKPLQERSA-N,RNYCSAMRETXICK,Cc1ccccc1NC(=O)C1C2/C=C\CCCCC21,geom_drugs,True,batch5,-5.945747375488281,0.2606150805950165,3.74460768699646,4.445783615112305,2.060687780380249,0.91977059841156,1.0,1.0,0.6315789222717285,1.0,1.8277782201766968,0.0,0.0,4.755678653717041,0.2683391571044922,0.0,0.6962916254997253,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.1216760128736496,-5.945747375488281
RNZFHXNLEHIXBN-UHFFFAOYSA-N,RNZFHXNLEHIXBN,O=C(Nc1ccncc1)C1COc2ccccc2O1,geom_drugs,True,batch5,-6.044578552246094,0.3340755999088287,1.2905184030532837,2.673374652862549,2.643929243087769,0.7974767088890076,1.0,1.0,0.8421052694320679,0.0,2.3878366947174072,0.0,0.0,2.5942885875701904,0.7254894971847534,0.0,0.946172058582306,0.0,0.0,5.0,20.0,4.0,3.0,0.006000000052154,0.1485143601894378,-6.044578552246094
ROBVIMPUHSLWNV-UHFFFAOYSA-N,ROBVIMPUHSLWNV,CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,geom_drugs,True,batch5,-6.864840507507324,0.3316118121147156,0.3318333327770233,1.8343971967697144,3.153865098953247,0.787440836429596,1.0,1.0,1.0,1.0,2.098577976226806,0.0,0.0,0.320743978023529,0.9835673570632936,0.0,1.0,1.0,0.998635709285736,10.0,26.0,4.0,1.0,0.203166663646698,0.1474782079458236,-6.864840507507324
ROMZKHRNOQGZJK-UHFFFAOYSA-N,ROMZKHRNOQGZJK,Cc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1,geom_drugs,True,batch5,-6.110192775726318,0.2901717722415924,0.4507009088993072,2.035133600234986,3.2571072578430176,0.8687598705291748,1.0,0.9711086750030518,0.8333333134651184,0.0,2.414785623550415,0.0,0.0,2.6988744735717773,0.0,0.0,0.7421821355819702,0.0,0.0,6.0,19.0,4.0,0.0,0.0,0.3004840314388275,-6.110192775726318
RONMRCQOXLVRQS-UHFFFAOYSA-N,RONMRCQOXLVRQS,CCOc1cc(Cl)c(NC(C)=O)cc1OCC,geom_drugs,True,batch5,-5.358793258666992,0.3071186244487762,2.723468780517578,1.746599555015564,1.7071892023086548,0.8280717134475708,0.9766618609428406,0.8333140015602112,0.6470588445663452,0.0,2.4159300327301025,0.0,0.0,2.1513185501098633,0.0684155076742172,0.0,0.7205529808998108,0.0,0.0,7.0,15.0,2.0,3.0,0.0,0.2813851833343506,-5.358793258666992
ROQQUOYFMATYNX-UHFFFAOYSA-N,ROQQUOYFMATYNX,Cc1ccc(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch5,-5.321264743804932,0.2438788414001464,3.7058026790618896,5.049743175506592,2.61606764793396,1.0212186574935913,1.0,1.0,0.5714285969734192,1.0,1.8509939908981323,0.0,0.0,6.367136478424072,0.0889551863074302,0.0,0.6324142813682556,0.0,0.0,5.0,19.0,1.0,0.0,0.0,0.2532660365104675,-5.321264743804932
RPACPATUCIVNSK-UHFFFAOYSA-N,RPACPATUCIVNSK,Fc1ccc(F)c(C2=NNC(=Nc3ccccc3F)SC2)c1,geom_drugs,True,batch5,-6.65889310836792,0.2632023394107818,2.889816999435425,3.5551977157592773,1.8809272050857544,0.9113404750823976,1.0,0.8701874017715454,0.6363636255264282,1.0,2.049044132232666,0.0,0.0,3.9308950901031494,0.4637751579284668,0.0,1.0,0.0,0.0,5.0,16.0,3.0,0.0,0.0,0.1951102763414383,-6.65889310836792
RPDURMVUWGYUCX-UHFFFAOYSA-N,RPDURMVUWGYUCX,O=S(=O)(c1ccc(Cl)s1)N1CCc2ccccc2C1,geom_drugs,True,batch5,-5.820776462554932,0.2811307311058044,0.6637495756149292,1.213907241821289,2.991919755935669,0.8893190026283264,1.0,1.0,0.8947368264198303,0.0,2.300015926361084,0.0,0.0,1.4567526578903198,0.5718445181846619,0.0,1.0,0.0,0.0,3.0,19.0,3.0,0.0,0.0,0.2502754628658294,-5.820776462554932
RPPLCDDMDBHZIC-UHFFFAOYSA-N,RPPLCDDMDBHZIC,O=C1Nc2ccc(Br)cc2C1(O)Cc1ccncc1,geom_drugs,True,batch5,-6.984355449676514,0.2846768200397491,1.8758515119552612,3.1798999309539795,2.7248833179473877,0.8415770530700684,1.0,0.9929835200309752,0.7894737124443054,2.0,1.7164194583892822,0.0,0.0,3.83972430229187,0.2259044498205185,0.0,0.6514837145805359,0.0,0.0,6.0,18.0,4.0,2.0,0.0370000004768371,0.1733256131410598,-6.984355449676514
RPQAFSUOQKXFMS-UHFFFAOYSA-N,RPQAFSUOQKXFMS,O=C(Nc1ccccc1)Nc1ccc(Br)c(Cl)c1,geom_drugs,True,batch5,-5.388110160827637,0.2945970296859741,3.2099862098693848,4.136363506317139,2.3097176551818848,0.8355555534362793,1.0,0.7847000360488892,0.6666666865348816,2.0,2.0320675373077393,0.0,0.0140343662351369,4.5355353355407715,0.2776226103305816,0.0438410192728042,0.5536360740661621,0.0,0.0,2.0,12.0,3.0,2.0,0.0,0.1579004824161529,-5.388110160827637
RPVFWPUASNDIDX-UHFFFAOYSA-N,RPVFWPUASNDIDX,O=C(COc1ccccc1Cl)Nc1cccnc1,geom_drugs,True,batch5,-6.251929759979248,0.3340755999088287,1.6751766204833984,1.50375497341156,2.449300765991211,0.7974767088890076,1.0,1.0,0.7777777910232544,0.0,2.143353223800659,0.0,0.0,2.1333794593811035,0.4341038465499878,0.0,0.2619589865207672,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.2205841094255447,-6.251929759979248
RPZJTONLJNQUDK-UHFFFAOYSA-N,RPZJTONLJNQUDK,CC(C)C(NC(=O)c1ccccc1Br)c1ccccc1,geom_drugs,True,batch5,-5.386848449707031,0.2579849064350128,2.5339584350585938,3.758620500564575,2.1742846965789795,0.9807025194168092,1.0,1.0,0.6499999761581421,0.0,2.2448668479919434,0.0,0.0,3.204803228378296,0.0,0.0,0.3315734565258026,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.1225629895925521,-5.386848449707031
RPZWZSYMWZPNOM-NTEUORMPSA-N,RPZWZSYMWZPNOM,C/C(=N\NC(=O)c1cccs1)c1cccnc1,geom_drugs,True,batch5,-5.3310418128967285,0.3581680059432983,2.083401679992676,2.875343084335327,1.923656225204468,0.7663082480430603,1.0,0.8195165395736694,0.7647058963775635,0.0,2.2611069679260254,0.0,0.0,2.047858476638794,0.1356298625469207,0.0,0.5264984369277954,0.0,0.0,5.0,15.0,3.0,0.0,0.0,0.2121569067239761,-5.3310418128967285
RQHASKGVJGMHFB-HNNXBMFYSA-N,RQHASKGVJGMHFB,CCCCN1CCNC[C@@H]1Cc1ccccc1,geom_drugs,True,batch5,-5.718374729156494,0.3114668726921081,2.87904953956604,2.060953378677368,2.3866093158721924,0.8920143246650696,1.0,0.9970521926879884,0.7058823704719543,2.0,1.8489147424697876,0.0,0.1142254620790481,4.254181385040283,0.4056208431720733,0.1508066803216934,0.3305732607841491,0.0,0.0,10.0,20.0,2.0,1.0,0.0,0.1332769989967346,-5.718374729156494
RQNUGINKJMNAPR-UHFFFAOYSA-N,RQNUGINKJMNAPR,Cc1ccc(C)c(NC2=NCC(=O)N2C2CCCCC2)c1,geom_drugs,True,batch5,-4.7231764793396,0.2535693943500519,3.9075982570648193,2.554047107696533,0.8156353831291199,1.0020358562469482,1.0,0.8973469734191895,0.5714285969734192,2.0,1.744714617729187,0.0,0.0401330515742301,3.943641662597656,0.7581053376197815,0.0460833124816417,0.1338108032941818,1.0,0.9206722974777222,12.0,18.0,3.0,0.0,0.0,0.1624129116535186,-4.7231764793396
RQRCEVNKLAYFPF-DTQAZKPQSA-N,RQRCEVNKLAYFPF,CC1CCC/C(=N\NC(=S)Nc2ccccc2)C1,geom_drugs,True,batch5,-5.4636712074279785,0.2808903753757477,3.254429817199707,4.725785255432129,2.348928213119507,0.8899211287498474,1.0,0.9014156460762024,0.6666666865348816,0.0,2.1696858406066895,0.0,0.0,2.5318472385406494,0.7246505618095398,0.0,1.0,0.0,0.0,9.0,20.0,3.0,0.0,0.0,0.1462819874286651,-5.4636712074279785
RQRSZYHVVUHFRF-UHFFFAOYSA-N,RQRSZYHVVUHFRF,O=C1CCCC2=C1C1(O)C(=O)c3ccccc3C1(O)O2,geom_drugs,True,batch5,-6.023106098175049,0.3000030815601349,3.295435667037964,2.755890369415283,2.3604366779327393,0.8173476457595825,1.0,0.8195165395736694,0.6499999761581421,2.0,1.7001250982284546,0.0,0.0,3.3000950813293457,0.6392848491668701,0.0,0.4941567778587341,2.0,1.3915274143218994,5.0,15.0,4.0,3.0,0.3177333474159241,0.2324108630418777,-6.023106098175049
RQWDIGRPUQCLIN-UHFFFAOYSA-N,RQWDIGRPUQCLIN,O=C(Cc1ccc(F)cc1)Nc1ccccc1N1CCCC1,geom_drugs,True,batch5,-5.054732799530029,0.2564562857151031,2.6797313690185547,3.407963275909424,1.7206401824951172,0.9930609464645386,1.0,0.995836079120636,0.5909090638160706,0.0,2.1178784370422363,0.0,0.0,3.6371591091156006,0.2922123074531555,0.0,0.8292821645736694,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.1400128751993179,-5.054732799530029
RQYMOHHUJIALMX-UHFFFAOYSA-N,RQYMOHHUJIALMX,Cc1cnc(NC(=O)COc2ccccc2)s1,geom_drugs,True,batch5,-4.976387023925781,0.3554238975048065,1.5076231956481934,2.9259772300720215,2.910810947418213,0.769749104976654,1.0,0.8454599976539612,0.7647058963775635,0.0,2.4004135131835938,0.0,0.0,3.2039682865142822,0.0,0.0,0.7519729137420654,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1957694441080093,-4.976387023925781
RQZBJQXOIQSDLD-UHFFFAOYSA-N,RQZBJQXOIQSDLD,COc1ccc2cc(C#N)c(NC(C)C)nc2c1,geom_drugs,True,batch5,-6.317012786865234,0.3075444400310516,2.0933454036712646,3.163910150527954,2.000335931777954,0.8210179209709167,1.0,1.0,0.8333333134651184,1.0,1.977200984954834,0.0,0.0,5.459259033203125,0.1762905567884445,0.0,0.8203205466270447,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.286418467760086,-6.317012786865234
RRDOUPNKIWKFRC-UHFFFAOYSA-N,RRDOUPNKIWKFRC,CC(C)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1,geom_drugs,True,batch5,-5.699398994445801,0.278720885515213,2.3605337142944336,1.9808963537216189,1.982229709625244,0.8991541266441345,1.0,1.0,0.8095238208770752,0.0,2.2429609298706055,0.0,0.0029939010273665,0.9030849933624268,0.8735435009002686,0.0111957229673862,1.0,0.0,0.0,6.0,20.0,2.0,2.0,0.0,0.3744094967842102,-5.699398994445801
RRLJHOHUEAPTRP-UHFFFAOYSA-N,RRLJHOHUEAPTRP,O=C(COc1ccccc1)Nc1ccncc1Cl,geom_drugs,True,batch5,-5.342077732086182,0.3348387479782104,2.0560781955718994,1.4118449687957764,2.1892099380493164,0.7964444160461426,1.0,1.0,0.7777777910232544,0.0,2.3972480297088623,0.0,0.0,2.3414602279663086,0.4032115340232849,0.0,1.0,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.1627211272716522,-5.342077732086182
RROMZQOFYWOWAP-UHFFFAOYSA-N,RROMZQOFYWOWAP,CCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2,geom_drugs,True,batch5,-6.624087333679199,0.2631914913654327,3.1566922664642334,3.497615098953247,1.399819254875183,0.9779784679412842,1.0,1.0,0.761904776096344,1.0,1.90550434589386,0.0,0.0329585000872612,5.030951976776123,0.2642357945442199,0.1523975878953933,0.5639066696166992,0.0,0.0,7.0,28.0,2.0,1.0,0.0,0.2337234318256378,-6.624087333679199
RRWODJXTYUXFPQ-UHFFFAOYSA-N,RRWODJXTYUXFPQ,CN(C)CCn1c(=S)[nH]c2ncccc2c1=O,geom_drugs,True,batch5,-6.299617767333984,0.3731015026569366,1.33270525932312,1.3185707330703735,3.0656073093414307,0.790652334690094,1.0,0.8195165395736694,0.8235294222831726,1.0,1.9844167232513428,0.0,0.0976191163063049,4.148876190185547,0.5948618650436401,0.1222618296742439,0.3377457559108734,0.0,0.0,7.0,15.0,4.0,3.0,0.0,0.1416784822940826,-6.299617767333984
RSAVKRQMXFVKRB-UHFFFAOYSA-N,RSAVKRQMXFVKRB,Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCCc2ccccc21)CC3,geom_drugs,True,batch5,-6.67233419418335,0.240039125084877,0.5432842969894409,1.6804295778274536,3.001645565032959,1.2198996543884275,1.0,1.0,0.6296296119689941,1.0,1.9172526597976685,0.0,0.0,1.9207913875579832,0.3342717587947845,0.0,0.2164509445428848,0.0,0.0,5.0,25.0,4.0,2.0,0.0,0.1712759584188461,-6.67233419418335
RSHLNQWVQAWODW-UHFFFAOYSA-N,RSHLNQWVQAWODW,CC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O,geom_drugs,True,batch5,-5.358843803405762,0.3162880837917328,3.596397399902344,3.761604070663452,1.1591081619262695,0.79449462890625,1.0,0.8932783007621765,0.7894737124443054,2.0,1.8974361419677737,0.0,0.0,4.680057525634766,0.2675355970859527,0.0,0.7846571207046509,0.0,0.0,4.0,16.0,5.0,1.0,0.3971666693687439,0.2119854241609573,-5.358843803405762
RSHMXSNRCURDKZ-UHFFFAOYSA-N,RSHMXSNRCURDKZ,Cc1ccccc1NC(=O)c1c2c(nc3ccccc13)CCC2,geom_drugs,True,batch5,-5.403880596160889,0.2547439932823181,3.7647814750671382,4.796084403991699,2.116554021835327,1.0103225708007812,1.0,1.0,0.5652173757553101,0.0,2.2234363555908203,0.0,0.0,4.320023059844971,0.2052905857563018,0.0,0.6753236055374146,0.0,0.0,3.0,19.0,2.0,0.0,0.0,0.1819134503602981,-5.403880596160889
RSMOVZBUXLFULH-UHFFFAOYSA-N,RSMOVZBUXLFULH,O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(F)cc1F,geom_drugs,True,batch5,-5.52951192855835,0.319962739944458,2.4797873497009277,3.372891664505005,2.072166204452514,0.8223369121551514,1.0,0.968676507472992,0.6666666865348816,0.0,2.3903183937072754,0.0,0.0073119471780955,5.973507404327393,0.5711191892623901,0.0500286370515823,0.8166449666023254,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1304334104061126,-5.52951192855835
RSRPLGDEIMGJCZ-UHFFFAOYSA-O,RSRPLGDEIMGJCZ,c1ccc(-c2ccccc2OCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch5,-3.3393776416778564,0.2205593287944793,4.427371501922607,3.909016370773315,0.1122617125511169,0.9986810088157654,0.8754252195358276,0.8195165395736694,0.4761904776096344,2.0,1.9301611185073853,0.0,0.0352324284613132,5.521265506744385,0.577728271484375,0.1355086416006088,1.0,0.0,0.0,9.0,15.0,1.0,3.0,0.0,0.1496519744396209,-3.3393776416778564
RTAUIYXSQYBDHY-UHFFFAOYSA-N,RTAUIYXSQYBDHY,c1cc(-n2cnnn2)ccc1NC1=NCCC1,geom_drugs,True,batch5,-5.569235801696777,0.4047408998012543,0.1962337493896484,1.7100815773010254,3.2722713947296143,0.7330179214477539,1.0,0.9192217588424684,0.8823529481887817,0.0,2.3336687088012695,0.0,0.043914321810007,4.8138837814331055,0.2524653077125549,0.1684338152408599,0.8486400246620178,0.0,0.0,5.0,17.0,5.0,0.0,0.1109722256660461,0.123118832707405,-5.569235801696777
RTDLNYADILOPHA-UHFFFAOYSA-N,RTDLNYADILOPHA,COC(=O)c1sc(=S)n(-c2cccc(Cl)c2)c1N,geom_drugs,True,batch5,-4.798377990722656,0.2413297295570373,5.088462829589844,5.385898590087891,1.4216183423995972,0.8312544822692871,0.7213426828384399,0.6339035630226135,0.4444444477558136,0.0,2.1406140327453613,0.0,0.0001183081039926,8.085153579711914,0.3128901124000549,0.0461417064070701,0.6664395928382874,0.0,0.0,0.0,10.0,1.0,1.0,0.0,0.1484658569097519,-4.798377990722656
RTGCRJSFORDNBF-UHFFFAOYSA-N,RTGCRJSFORDNBF,O=C(NCCc1ccccc1)c1ccc(Cl)nc1,geom_drugs,True,batch5,-5.605738639831543,0.3005822300910949,1.9118342399597168,2.9042532444000244,3.0274417400360107,0.8318279385566711,1.0,1.0,0.7222222089767456,1.0,2.085052251815796,0.0,0.0,3.750134229660034,0.0,0.0,0.6387097835540771,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.2173244059085846,-5.605738639831543
RTVWFRWPDMGZSQ-UHFFFAOYSA-N,RTVWFRWPDMGZSQ,CCN=C1NN=C(c2c[nH]c3ccccc23)CS1,geom_drugs,True,batch5,-6.14590311050415,0.317202478647232,2.166675329208374,1.924124836921692,2.3017048835754395,0.8215340375900269,1.0,0.8714034557342529,0.7222222089767456,0.0,2.1269359588623047,0.0,0.0,2.9016027450561523,0.0,0.0,0.7979862689971924,0.0,0.0,2.0,17.0,3.0,1.0,0.0,0.2396750152111053,-6.14590311050415
RTVWIVGDFKFHOF-NSCUHMNNSA-N,RTVWIVGDFKFHOF,C/C=C/C(=O)OCC(=O)Nc1ccc(F)cc1Cl,geom_drugs,True,batch5,-4.871892929077148,0.339208722114563,1.3140302896499634,1.355817437171936,2.9615609645843506,0.8039856553077698,1.0,0.85518878698349,0.7777777910232544,1.0,2.012221336364746,0.0,0.0441694892942905,3.5983753204345703,0.3111720681190491,0.0459571778774261,0.2702201008796692,0.0,0.0,6.0,14.0,4.0,2.0,0.0,0.2051012217998504,-4.871892929077148
RULMSDQKTPKAPZ-UHFFFAOYSA-N,RULMSDQKTPKAPZ,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C2(O)C(F)(F)F,geom_drugs,True,batch5,-4.093032360076904,0.2416988611221313,4.507197856903076,5.10498571395874,1.7915476560592651,1.0130752325057983,0.9791991710662842,0.8973469734191895,0.4166666567325592,1.0,1.9133881330490112,0.0,0.0053068809211254,4.962541580200195,0.5456371903419495,0.0115379597991704,0.7424207925796509,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.4891932606697082,-4.093032360076904
RUNCTPYJYOCBIB-UHFFFAOYSA-N,RUNCTPYJYOCBIB,COc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,geom_drugs,True,batch5,-4.613093376159668,0.2875660359859466,3.0634655952453613,3.933947086334229,2.1890065670013428,0.8542222380638123,1.0,0.7716982960700989,0.6315789222717285,1.0,2.0946311950683594,0.0,0.0,4.20328426361084,0.3030129671096802,0.0,1.0,0.0,0.0,7.0,15.0,3.0,3.0,0.0,0.2590284049510956,-4.613093376159668
RUQCFKNORLVKCA-UHFFFAOYSA-N,RUQCFKNORLVKCA,O=C(Nc1ccc(F)cc1)OC1CN2CCC1CC2,geom_drugs,True,batch5,-6.148887634277344,0.33460134267807,0.7213239669799805,1.4600945711135864,3.049921751022339,0.8492043018341064,1.0,1.0,0.8421052694320679,0.0,2.317413806915283,0.0,0.0761972144246101,2.4224469661712646,0.6740631461143494,0.0886301547288894,0.4939459264278412,0.0,0.0,6.0,20.0,4.0,2.0,0.0,0.1629286706447601,-6.148887634277344
RUQXVBHDIDOIQB-UHFFFAOYSA-N,RUQXVBHDIDOIQB,O=C(Nc1ccc(Br)cc1)N1CCCCCCC1,geom_drugs,True,batch5,-6.072944641113281,0.2784029543399811,1.8277626037597656,1.346456527709961,2.4479565620422363,0.903885304927826,1.0,1.0,0.7777777910232544,0.0,2.361449956893921,0.0,0.0060244435444474,0.4056536853313446,0.9738534688949584,0.0424326434731483,1.0,0.0,0.0,10.0,27.0,3.0,2.0,0.0,0.317171037197113,-6.072944641113281
RUQYYRNVRONBAE-UHFFFAOYSA-N,RUQYYRNVRONBAE,CN1C(=O)c2ccc(NC(=O)C3CC3)cc2C1=O,geom_drugs,True,batch5,-6.516488075256348,0.3544301688671112,3.209010601043701,2.794114351272583,2.8531997203826904,0.7687455415725708,0.9928296208381652,0.8195165395736694,0.6666666865348816,0.0,2.1888973712921143,0.0,0.0,1.7282187938690186,0.3638709485530853,0.0,0.773389458656311,0.0,0.0,3.0,15.0,3.0,1.0,0.0648000016808509,0.1314833611249923,-6.516488075256348
RUWFIANDFXFZQA-UHFFFAOYSA-N,RUWFIANDFXFZQA,CC(C)CC1NC(=S)N(C2CCCCC2)C1=O,geom_drugs,True,batch5,-6.3884196281433105,0.2820588946342468,2.118114709854126,2.047112226486206,2.819082021713257,0.8870251178741455,1.0,1.0,0.8235294222831726,0.0,2.301968574523926,0.0,0.0,2.5811123847961426,0.5624309778213501,0.0,0.4801674783229828,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.3020102977752685,-6.3884196281433105
RUXLBGQXSUGYKU-UHFFFAOYSA-N,RUXLBGQXSUGYKU,Cc1cccc(NC(=S)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1,geom_drugs,True,batch5,-4.056522369384766,0.2400135695934295,5.291380882263184,5.129565715789795,0.6341577172279358,1.257204294204712,1.0,0.7716982960700989,0.4230769276618957,1.0,2.053133726119995,0.0,0.0,4.608268737792969,0.4033730924129486,0.0,0.3526454269886017,0.0,0.0,9.0,15.0,2.0,2.0,0.0,0.2643481492996216,-4.056522369384766
RVDGYJRNXYSZRV-UHFFFAOYSA-N,RVDGYJRNXYSZRV,Cc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)s1,geom_drugs,True,batch5,-4.904271125793457,0.2421252876520156,3.706592082977295,4.302300453186035,1.6699720621109009,1.0522150993347168,1.0,0.7716982960700989,0.5454545617103577,1.0,2.0701329708099365,0.0,0.0,3.5297610759735107,0.0,0.0,0.4485732614994049,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1609504520893097,-4.904271125793457
RVENZTWIDBDKMP-UHFFFAOYSA-N,RVENZTWIDBDKMP,CCn1ccc(C(=O)Nc2ccc(Cl)cn2)n1,geom_drugs,True,batch5,-5.111990451812744,0.3619849383831024,0.6528875231742859,1.141785740852356,3.1029884815216064,0.7615483999252319,1.0,0.86733478307724,0.8823529481887817,0.0,2.540168046951294,0.0,0.0,1.5544240474700928,0.4585943818092346,0.0,0.7139190435409546,0.0,0.0,4.0,15.0,5.0,1.0,0.0,0.1167298033833503,-5.111990451812744
RVNIFQHYLAWJDT-UHFFFAOYSA-N,RVNIFQHYLAWJDT,COc1cccc(C(=O)NC2CCNCC2)c1,geom_drugs,True,batch5,-6.2307586669921875,0.3830958306789398,0.5718719959259033,1.5181705951690674,2.9746949672698975,0.8096343874931335,1.0,1.0,0.9411764740943908,0.0,2.1383326053619385,0.0,0.1283939480781555,3.9962716102600098,0.567581057548523,0.1504476815462112,1.0,0.0,0.0,5.0,25.0,4.0,3.0,0.0,0.170078232884407,-6.2307586669921875
RVPBAJRIZSDNMD-UHFFFAOYSA-N,RVPBAJRIZSDNMD,O=C1COCC(=O)N1CCc1c[nH]c2ccccc12,geom_drugs,True,batch5,-6.817054271697998,0.3060505390167236,1.972208261489868,3.1880075931549072,2.224007368087769,0.8232831358909607,1.0,1.0,0.8421052694320679,1.0,1.8981983661651611,0.0,0.0,1.371374011039734,0.6417896151542664,0.0,1.0,0.0,0.0,8.0,20.0,5.0,2.0,0.0399999991059303,0.234108954668045,-6.817054271697998
RVTNHUQBLQKFBG-UHFFFAOYSA-N,RVTNHUQBLQKFBG,CSC1=C(C#N)C(c2ccccc2Cl)C2=C(CCCC2=O)N1,geom_drugs,True,batch5,-3.4782049655914307,0.1490235030651092,5.303577899932861,5.290543079376221,0.3237775862216949,1.0196129083633425,0.6201061010360718,0.6201061010360718,0.3181818127632141,1.0,1.787175178527832,0.0,0.0,6.856786727905273,0.0,0.0,0.9968138337135316,0.0,0.0,2.0,10.0,0.0,1.0,0.0,0.2329908013343811,-3.4782049655914307
RVWKRSCPIFYAME-UHFFFAOYSA-N,RVWKRSCPIFYAME,CCCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,geom_drugs,True,batch5,-5.1566877365112305,0.2550636529922485,2.37516450881958,2.1126368045806885,2.8636105060577393,0.9411326050758362,1.0,1.0,0.8333333134651184,1.0,1.7024074792861938,0.0,0.0,3.113417148590088,0.5350847840309143,0.0,0.3643502593040466,0.0,0.0,16.0,25.0,3.0,1.0,0.0,0.3280859291553497,-5.1566877365112305
RWBRUCCWZPSBFC-RXRZZTMXSA-N,RWBRUCCWZPSBFC,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,geom_drugs,True,batch5,-7.094920635223389,0.2301629930734634,2.4812381267547607,3.3839383125305176,1.9467780590057373,1.1657347679138184,1.0,1.0,0.6521739363670349,2.0,1.9274351596832275,0.0,0.0,3.772114992141723,0.2400720119476318,0.0,0.1883071362972259,1.0,0.3157067000865936,13.0,35.0,1.0,1.0,0.0,0.2010818421840667,-7.094920635223389
RWFAFMVYYSHQLZ-UHFFFAOYSA-N,RWFAFMVYYSHQLZ,CCOC(=O)c1c[nH]n(-c2ccccc2)c1=O,geom_drugs,True,batch5,-5.112826824188232,0.3848878443241119,1.3465555906295776,2.876382350921631,2.9111063480377197,0.7397276163101196,1.0,0.8932783007621765,0.8235294222831726,0.0,2.323812484741211,0.0,0.0117500880733132,4.842514514923096,0.2474288195371627,0.0461303666234016,0.7141600251197815,0.0,0.0,2.0,16.0,4.0,2.0,0.0545333325862884,0.1426371335983276,-5.112826824188232
RWFCBLHNPRDWAQ-UHFFFAOYSA-N,RWFCBLHNPRDWAQ,COc1ccc(CN2CCCCC2C)cc1OC,geom_drugs,True,batch5,-5.927032470703125,0.3013753592967987,1.782533884048462,3.1877520084381104,2.7116339206695557,0.9088459014892578,1.0,1.0,0.8333333134651184,0.0,2.2620937824249268,0.0,0.0608032196760177,4.879512310028076,0.4462268650531769,0.1230798363685607,0.7766342163085938,0.0,0.0,6.0,25.0,3.0,3.0,0.0,0.1290752440690994,-5.927032470703125
RWGSBGRQYWTLCV-UHFFFAOYSA-N,RWGSBGRQYWTLCV,CC(=O)c1ccc(NC(=O)C2CCCC2)cc1,geom_drugs,True,batch5,-5.6154398918151855,0.3291263580322265,0.5051538944244385,1.345061182975769,3.2002522945404053,0.8042724132537842,1.0,1.0,0.8823529481887817,0.0,2.329148530960083,0.0,0.0,2.6646735668182373,0.0,0.0,0.616283655166626,0.0,0.0,3.0,25.0,2.0,1.0,0.0,0.177492007613182,-5.6154398918151855
RWJUCEIDXLZWIZ-UHFFFAOYSA-N,RWJUCEIDXLZWIZ,COc1ccccc1NC(=O)CN1CCCCC1,geom_drugs,True,batch5,-5.823905944824219,0.3039794266223907,3.0563604831695557,3.1164612770080566,1.492597222328186,0.8675268888473511,1.0,0.8714034557342529,0.7222222089767456,2.0,1.8748022317886353,0.0,0.0738066434860229,4.371825695037842,0.5567153692245483,0.1040365844964981,1.0,0.0,0.0,7.0,17.0,4.0,3.0,0.0,0.1802408546209335,-5.823905944824219
RWMOOKHKAKFYGK-UHFFFAOYSA-N,RWMOOKHKAKFYGK,O=C(C(Cl)Cl)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch5,-5.851966381072998,0.3364448249340057,2.7628800868988037,4.015599250793457,2.1478307247161865,0.8931612968444824,1.0,1.0,0.7222222089767456,0.0,2.3001868724823,0.0,0.1262766718864441,2.6299753189086914,0.6919557452201843,0.1369625180959701,1.0,0.0,0.0,4.0,25.0,2.0,2.0,0.0,0.147394374012947,-5.851966381072998
RWYKZTBGWAVELH-UHFFFAOYSA-N,RWYKZTBGWAVELH,Cc1c(Cl)cccc1NC(=O)Nc1cccnc1,geom_drugs,True,batch5,-5.590744495391846,0.3235633075237274,2.9145312309265137,4.131782054901123,2.056040525436402,0.8082007169723511,1.0,0.8333140015602112,0.6666666865348816,1.0,1.9393776655197144,0.0,0.0160786192864179,4.288077354431152,0.2643469274044037,0.0432335026562213,0.7308725118637085,0.0,0.0,6.0,15.0,3.0,1.0,0.0,0.1406994611024856,-5.590744495391846
RWYVTYOCWATKQI-UHFFFAOYSA-N,RWYVTYOCWATKQI,CC(=O)NC1=NN(C(C)=O)C(c2ccc(F)cc2)S1,geom_drugs,True,batch5,-4.7243266105651855,0.2806681394577026,3.843820810317993,4.755030155181885,1.763952612876892,0.8399999737739563,0.9002426862716675,0.5463443398475647,0.5789473652839661,0.0,2.395880699157715,0.0,0.0,5.055352210998535,0.408723384141922,0.0,0.6546597480773926,0.0,0.0,1.0,10.0,4.0,1.0,0.0236000008881092,0.2495625019073486,-4.7243266105651855
RXCYCZYUFXTZMP-UHFFFAOYSA-N,RXCYCZYUFXTZMP,Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCCCC1,geom_drugs,True,batch5,-5.810474395751953,0.2841407656669616,1.528137445449829,1.2477455139160156,2.8492770195007324,0.8992114663124084,1.0,1.0,0.8421052694320679,0.0,2.2701849937438965,0.0,0.0150844827294349,1.8554376363754272,0.0199271067976951,0.0474072806537151,0.2764992415904999,0.0,0.0,4.0,25.0,4.0,2.0,0.0,0.1741252392530441,-5.810474395751953
RXDXFLNNVDAKDC-UHFFFAOYSA-N,RXDXFLNNVDAKDC,O=c1[nH]c(CN2CCOCC2)nc2ccccc12,geom_drugs,True,batch5,-6.434003829956055,0.3728736937046051,1.829129338264465,2.9365034103393555,2.076418876647949,0.7953548431396484,1.0,0.94516521692276,0.7777777910232544,2.0,2.0564162731170654,0.0,0.1271694451570511,2.9210150241851807,0.7194671630859375,0.1296681612730026,1.0,0.0,0.0,9.0,17.0,4.0,3.0,0.0,0.1673242896795272,-6.434003829956055
RXJJXWRZJDQNAJ-UHFFFAOYSA-N,RXJJXWRZJDQNAJ,O=C(Nc1ccncc1)C1(c2ccccc2)CCCC1,geom_drugs,True,batch5,-4.368892669677734,0.246346578001976,3.5156924724578857,3.606034517288208,1.2089335918426514,0.9162437319755554,0.8987113237380981,0.6938678622245789,0.550000011920929,0.0,2.1361284255981445,0.0,0.0,4.155089378356934,0.3095293343067169,0.0,0.2443543076515197,0.0,0.0,9.0,12.0,3.0,1.0,0.0,0.1564669758081436,-4.368892669677734
RXLKBDRAIQZUET-UHFFFAOYSA-N,RXLKBDRAIQZUET,S=C(Nc1ccc(Cl)cc1Cl)NC1CCCCC1,geom_drugs,True,batch5,-6.237358570098877,0.2707414031028747,1.497856616973877,3.149038314819336,2.5733327865600586,0.9193404912948608,1.0,0.9686915278434752,0.7777777910232544,0.0,2.1959011554718018,0.0,0.0,3.110978841781616,0.5160486102104187,0.0,1.0,0.0,0.0,3.0,16.0,2.0,2.0,0.0,0.1284722834825515,-6.237358570098877
RXLOZRCLQMJJLC-UHFFFAOYSA-N,RXLOZRCLQMJJLC,O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2,geom_drugs,True,batch5,-5.156105041503906,0.2855979204177856,1.4289823770523071,2.836423873901367,2.723231315612793,0.9017060995101928,1.0,1.0,0.8421052694320679,0.0,2.1746692657470703,0.0,0.0203141272068023,4.913005352020264,0.1242059394717216,0.084610678255558,0.4765442907810211,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.1677364706993103,-5.156105041503906
RXTWRQKQVMERPH-UHFFFAOYSA-N,RXTWRQKQVMERPH,O=C(Nn1cnnc1)c1cc2c(s1)CCCC2,geom_drugs,True,batch5,-6.2675042152404785,0.357162743806839,3.361844062805176,4.292576789855957,2.6375720500946045,0.7551254630088806,1.0,0.8973469734191895,0.5882353186607361,1.0,1.940727710723877,0.0,0.0,5.11378288269043,0.223583236336708,0.0,0.6786686778068542,0.0,0.0,6.0,18.0,0.0,0.0,0.0,0.1367444694042205,-6.2675042152404785
RXXKPARUVDRHGJ-UHFFFAOYSA-N,RXXKPARUVDRHGJ,O=S(=O)(NCc1ccccc1)c1ccc(Cl)cc1,geom_drugs,True,batch5,-5.6020331382751465,0.3060678243637085,0.5075953006744385,2.0320565700531006,3.11354398727417,0.8392258286476135,1.0,0.9929835200309752,0.8333333134651184,0.0,2.239619255065918,0.0,0.0,1.27218759059906,0.681738555431366,0.0,1.0,0.0,0.0,3.0,18.0,3.0,0.0,0.0,0.2200468182563781,-5.6020331382751465
RYFWJRLOQFKDHD-UHFFFAOYSA-O,RYFWJRLOQFKDHD,C=CCC(C)([NH2+]Cc1ccccc1)c1ccccc1,geom_drugs,True,batch5,-3.662536144256592,0.2111604511737823,4.882790565490723,5.091747760772705,1.188481330871582,0.9525448083877563,0.8372625708580017,0.7238799929618835,0.4210526347160339,2.0,1.9482791423797607,0.0,0.0204691924154758,5.300705432891846,0.0,0.1233849301934242,1.0,0.0,0.0,2.0,14.0,1.0,0.0,0.0,0.1309099048376083,-3.662536144256592
RYIOABQQQQKPKS-UHFFFAOYSA-N,RYIOABQQQQKPKS,Cc1nc(N2CCN(C)CC2)c2cc(-c3ccccc3)sc2n1,geom_drugs,True,batch5,-5.217044830322266,0.236966460943222,4.489017963409424,5.145288944244385,1.3044676780700684,1.0623942613601685,0.9808375239372252,0.8932783007621765,0.47826087474823,1.0,2.0632379055023193,0.0,6.44282263237983e-05,8.736268043518066,0.3418641686439514,0.1370524168014526,0.6013720035552979,0.0,0.0,2.0,16.0,0.0,0.0,0.0,0.17725270986557,-5.217044830322266
RYKGKNLSWBIJOV-UHFFFAOYSA-N,RYKGKNLSWBIJOV,Cc1cccc(C(C)(C)C)c1OCCN1CCCC1,geom_drugs,True,batch5,-4.870879650115967,0.2684977054595947,2.963878631591797,3.4774374961853027,1.401175022125244,0.9964731335639954,1.0,1.0,0.7368420958518982,1.0,2.0851049423217773,0.0,0.049814648926258,5.215932369232178,0.5920260548591614,0.1375936418771743,1.0,0.0,0.0,13.0,30.0,1.0,2.0,0.0,0.2777412831783294,-4.870879650115967
RYOXGENASFHQRV-UHFFFAOYSA-N,RYOXGENASFHQRV,O=C(Nc1ccc(Cl)cc1)N1CCc2ccccc2C1,geom_drugs,True,batch5,-6.201219081878662,0.2797749638557434,1.3489549160003662,1.4949356317520142,3.0950114727020264,0.9071828126907348,1.0,1.0,0.800000011920929,0.0,2.2251620292663574,0.0,0.0115734376013278,0.8878482580184937,0.864928126335144,0.0440455377101898,1.0,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.2134903669357299,-6.201219081878662
RYPDJGVKFIXLDP-UHFFFAOYSA-O,RYPDJGVKFIXLDP,COC(=O)c1cc(N2CC[NH2+]CC2)nc2ccccc12,geom_drugs,True,batch5,-4.8404035568237305,0.2968546152114868,3.5295004844665527,4.021790981292725,1.523829221725464,0.9008745551109314,1.0,0.8973469734191895,0.6000000238418579,0.0,2.453136444091797,0.0,0.044670682400465,2.355039119720459,0.0,0.1067996099591255,0.8223375082015991,0.0,0.0,4.0,17.0,3.0,3.0,0.0,0.1913375705480575,-4.8404035568237305
RYRCCGJUKBRKPO-UHFFFAOYSA-N,RYRCCGJUKBRKPO,Cc1cc2oc(=O)cc(CN3CCCCC3C)c2cc1C,geom_drugs,True,batch5,-5.333322525024414,0.262277752161026,3.844698429107666,4.864485740661621,2.3348917961120605,1.0071684122085571,1.0,1.0,0.6190476417541504,0.0,2.2896690368652344,0.0,0.0161199551075696,5.581355571746826,0.3046973943710327,0.0665378868579864,0.8431163430213928,0.0,0.0,7.0,22.0,1.0,1.0,0.0,0.2265814244747162,-5.333322525024414
RYXAASMZRYVQEO-UHFFFAOYSA-N,RYXAASMZRYVQEO,COc1cccc(CNc2ccc(C)c(Cl)c2)c1,geom_drugs,True,batch5,-5.6886677742004395,0.2813530266284942,2.5155420303344727,3.855473518371582,2.74509596824646,0.8663225769996643,1.0,1.0,0.7222222089767456,1.0,1.9730963706970217,0.0,0.0,3.1929774284362793,0.5904678702354431,0.0,1.0,0.0,0.0,4.0,21.0,1.0,1.0,0.0,0.1424037814140319,-5.6886677742004395
RYYGQQKVEMFWTE-UHFFFAOYSA-N,RYYGQQKVEMFWTE,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Br)o1,geom_drugs,True,batch5,-3.3017666339874268,0.1514240652322769,5.294764041900635,5.951634883880615,1.438012719154358,1.2168315649032593,0.6055260300636292,0.5496172904968262,0.2592592537403106,0.0,2.3259339332580566,0.0,0.0,2.5535330772399902,0.0,0.0,0.8302561640739441,0.0,0.0,3.0,9.0,1.0,2.0,0.0,0.1490442752838134,-3.3017666339874268
RYYXAUPBMYZAKG-UHFFFAOYSA-N,RYYXAUPBMYZAKG,Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C(C)C,geom_drugs,True,batch5,-5.540291786193848,0.2529438436031341,4.010796546936035,4.618148326873779,1.8581576347351072,1.0677849054336548,1.0,1.0,0.5,0.0,2.1844520568847656,0.0,0.0031066315714269,6.397697448730469,0.1678597331047058,0.0800781622529029,0.9512448310852052,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.138521060347557,-5.540291786193848
RZALPUUXZXOVSF-UHFFFAOYSA-N,RZALPUUXZXOVSF,CCNc1c([N+](=O)[O-])c(=O)oc2ccccc12,geom_drugs,True,batch5,-4.966571807861328,0.3719768226146698,4.044840335845947,4.565799713134766,1.4026834964752195,0.7124874591827393,0.9109774231910706,0.7676295638084412,0.6470588445663452,1.0,1.943476915359497,0.0,0.0072335014119744,5.419899940490723,0.2351434230804443,0.049593485891819,1.0,0.0,0.0,2.0,12.0,2.0,2.0,0.1410000026226043,0.1321379989385604,-4.966571807861328
RZBKSZLVZLQKTD-UHFFFAOYSA-N,RZBKSZLVZLQKTD,O=C(NCCc1cccc(Cl)c1)c1cccs1,geom_drugs,True,batch5,-5.315279483795166,0.323002278804779,2.4128098487854004,1.4451388120651243,1.3989413976669312,0.8129605650901794,1.0,0.8973469734191895,0.7058823704719543,0.0,2.3327476978302,0.0,0.0,1.6742441654205322,0.4256429970264435,0.0,1.0,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1370072215795517,-5.315279483795166
RZGZILZYXDTSRZ-UHFFFAOYSA-N,RZGZILZYXDTSRZ,COC(=O)C(O)(c1ccc(N(C)C)cc1)C(F)(F)F,geom_drugs,True,batch5,-5.754118919372559,0.3004995286464691,3.154858350753784,3.997525691986084,1.7879658937454224,0.8331182599067688,0.984786093235016,0.9232904314994812,0.5263158082962036,1.0,1.7052732706069946,0.0,0.0100513156503438,5.205760955810547,0.3798082172870636,0.0274803917855024,0.117776371538639,1.0,0.4787156581878662,13.0,19.0,1.0,3.0,0.0,0.1481240689754486,-5.754118919372559
RZHZSGICBDFBBE-MHWRWJLKSA-N,RZHZSGICBDFBBE,S=C(N/N=C/c1ccccc1Cl)Nc1ccccc1,geom_drugs,True,batch5,-6.137880802154541,0.2732472121715545,2.4974594116210938,3.9561421871185303,2.6580209732055664,0.8841577172279358,1.0,0.8073705434799194,0.6842105388641357,1.0,2.0847315788269043,0.0,0.0,4.212822437286377,0.3745658993721008,0.0,1.0,0.0,0.0,4.0,14.0,3.0,0.0,0.0,0.1918384134769439,-6.137880802154541
RZKGKOQANORMBK-CMDGGOBGSA-N,RZKGKOQANORMBK,C/C(N)=C(/C#N)C(=O)CSc1ccccc1F,geom_drugs,True,batch5,-6.602869510650635,0.3347155451774597,0.776028037071228,2.3448758125305176,2.873741149902344,0.7833978533744812,1.0,1.0,0.9411764740943908,1.0,2.004445791244507,0.0,0.0,3.901219606399536,0.3173536658287048,0.0,0.860215961933136,0.0,0.0,3.0,20.0,2.0,1.0,0.0764444470405578,0.3302458524703979,-6.602869510650635
RZNFQZYLTPTKNV-UHFFFAOYSA-N,RZNFQZYLTPTKNV,Cc1cccnc1NC(=S)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-5.4919233322143555,0.2770722210407257,2.753260374069214,3.4536406993865967,1.618800401687622,0.899985671043396,1.0,0.8454599976539612,0.6842105388641357,0.0,2.255281925201416,0.0,0.0,2.9998700618743896,0.5650304555892944,0.0,0.7964742183685303,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.1816176474094391,-5.4919233322143555
RZNGQZQEZQFNMQ-UHFFFAOYSA-N,RZNGQZQEZQFNMQ,O=C(c1ccc(Br)cc1)C12CN3CN(CN(C3)C1)C2,geom_drugs,True,batch5,-6.21347188949585,0.3198902308940887,2.3029019832611084,2.029690980911255,2.8921115398406982,0.8773906826972961,1.0,1.0,0.7894737124443054,0.0,2.573817014694214,0.0,0.0749189630150795,2.894529104232788,0.0479935780167579,0.1533744484186172,0.3888067901134491,0.0,0.0,9.0,25.0,4.0,1.0,0.0,0.1154542192816734,-6.21347188949585
RZVFCIWLSOLYKR-UHFFFAOYSA-N,RZVFCIWLSOLYKR,O=S(=O)(c1cc(Cl)ccc1Cl)N1CC2CCCN2c2ccc(C(F)(F)F)cc21,geom_drugs,True,batch5,-2.956955671310425,0.1844471246004104,6.224850654602051,6.6853437423706055,1.280376434326172,1.2166595458984375,0.7375573515892029,0.676061749458313,0.25,0.0,2.3035271167755127,0.0,3.3378146326867864e-05,8.041383743286133,0.4720543920993805,0.0117035806179046,0.5673632025718689,0.0,0.0,0.0,14.0,1.0,1.0,0.0,0.4769572913646698,-2.956955671310425
SADSOCDJWLWQQJ-UHFFFAOYSA-N,SADSOCDJWLWQQJ,Oc1ccccc1Oc1c(F)c(F)nc(N2CCCC2)c1F,geom_drugs,True,batch5,-5.505247592926025,0.2661729156970978,3.612125158309937,3.2213470935821533,1.5757805109024048,0.9025089740753174,1.0,0.9220743179321288,0.5909090638160706,1.0,1.8198736906051636,0.0,0.0,5.933135509490967,0.5197489857673645,0.0,0.9482662081718444,0.0,0.0,2.0,18.0,3.0,3.0,0.0,0.1785091012716293,-5.505247592926025
SAHSVSGSWGJFCC-UHFFFAOYSA-N,SAHSVSGSWGJFCC,Cc1ccc2nc(-c3ccccc3)c(CN3CCOCC3)n2c1,geom_drugs,True,batch5,-4.7249250411987305,0.2553318440914154,4.242585182189941,4.777932643890381,1.5513852834701538,1.0454766750335691,1.0,0.8714034557342529,0.47826087474823,1.0,1.6691441535949707,0.0,0.0286683905869722,5.403649806976318,0.085670068860054,0.1930521726608276,0.4282559156417846,0.0,0.0,7.0,17.0,2.0,0.0,0.0,0.1557646542787552,-4.7249250411987305
SAIFDQQEXJWFQD-UHFFFAOYSA-N,SAIFDQQEXJWFQD,Cc1cccc(NC(=S)Nc2cccc(C)n2)n1,geom_drugs,True,batch5,-5.106298446655273,0.2849012613296509,3.529749631881714,4.650938987731934,2.4960739612579346,0.8289319276809692,0.9699826836586,0.6719930768013,0.6111111044883728,2.0,1.8174880743026731,0.0,0.0,4.673155307769775,0.0,0.0,0.3323225975036621,0.0,0.0,4.0,13.0,3.0,1.0,0.0,0.1483488976955413,-5.106298446655273
SAPOAWAJCQDOGC-UHFFFAOYSA-N,SAPOAWAJCQDOGC,CCn1c(NN)nc2sc3c(c2c1=O)CCC3,geom_drugs,True,batch5,-7.210202217102051,0.3437620401382446,1.336342692375183,2.7509424686431885,3.0002832412719727,0.7718423008918762,1.0,0.9711086750030518,0.9411764740943908,1.0,2.037958860397339,0.0,0.0,2.834355592727661,0.0,0.0,0.6866649985313416,0.0,0.0,7.0,19.0,5.0,0.0,0.2156666666269302,0.1352797895669937,-7.210202217102051
SAUFGSXNXZLMQE-UHFFFAOYSA-N,SAUFGSXNXZLMQE,CC(C)(C)c1cc(N)n2nc(C(C)(C)C)cc2n1,geom_drugs,True,batch5,-6.284980297088623,0.2672277987003326,3.197725534439087,4.098918437957764,2.0526769161224365,0.8995555639266968,1.0,0.9232904314994812,0.7222222089767456,1.0,1.817578673362732,0.0,0.0,6.306595802307129,0.2553285360336303,0.0,0.4239773452281952,0.0,0.0,9.0,18.0,4.0,1.0,0.0,0.117011658847332,-6.284980297088623
SBBSYDJACJBNAS-UHFFFAOYSA-N,SBBSYDJACJBNAS,O=C(NC1CC(=O)c2sccc21)c1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-5.889159202575684,0.278154045343399,1.5262736082077026,2.939870834350586,2.905834197998047,0.8970322608947754,1.0,1.0,0.75,0.0,2.112600088119507,0.0,0.0,2.1213746070861816,0.0174430310726165,0.0,0.6285032629966736,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.2289386093616485,-5.889159202575684
SBCAAOSEXRZFNR-RIYZIHGNSA-N,SBCAAOSEXRZFNR,Cc1ccsc1/C=N/NC(=O)c1cccnc1,geom_drugs,True,batch5,-5.511665344238281,0.3479387760162353,3.200273275375366,3.7497618198394775,1.39093816280365,0.7665950059890747,1.0,0.7457547783851624,0.7058823704719543,1.0,2.0358943939208984,0.0,0.0,4.799163818359375,0.3293617665767669,0.0,0.4907516837120056,0.0,0.0,7.0,13.0,3.0,0.0,0.0,0.1428304612636566,-5.511665344238281
SBDNJUWAMKYJOX-UHFFFAOYSA-M,SBDNJUWAMKYJOX,Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl,geom_drugs,True,batch5,-4.676059246063232,0.2847116589546203,3.376652717590332,3.966290473937988,1.830710530281067,0.8596415519714355,1.0,0.9946349859237672,0.6315789222717285,1.0,2.0879387855529785,0.0,0.0,3.240553379058838,0.6474155187606812,0.0,1.0,0.0,0.0,6.0,16.0,1.0,3.0,0.0,0.4684217274188995,-4.676059246063232
SBDUBOWKTVENBP-UHFFFAOYSA-N,SBDUBOWKTVENBP,CC(C)NC(=O)c1n[nH]c(=O)c2ccccc12,geom_drugs,True,batch5,-5.554672718048096,0.3601293265819549,3.012389898300171,3.8346688747406006,1.808411121368408,0.7514551877975464,1.0,0.7976417541503906,0.7058823704719543,1.0,1.6542085409164429,0.0,0.0,3.269089460372925,0.4365902543067932,0.0,0.7770066261291504,0.0,0.0,7.0,16.0,4.0,1.0,0.1979999989271164,0.1243447735905647,-5.554672718048096
SBKOJQWCJQEWMA-UHFFFAOYSA-N,SBKOJQWCJQEWMA,O=C(NNc1ccccn1)c1ccc(Cl)nc1,geom_drugs,True,batch5,-5.786263465881348,0.3710068166255951,0.394868791103363,1.580087661743164,3.420970916748047,0.7379785180091858,1.0,0.9151530861854552,0.9411764740943908,1.0,1.924094319343567,0.0,0.0,2.381546974182129,0.9669559597969056,0.0,1.0,0.0,0.0,5.0,14.0,5.0,0.0,0.1151666641235351,0.166261687874794,-5.786263465881348
SBLTZAHZDSJONZ-QGMBQPNBSA-N,SBLTZAHZDSJONZ,O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccccc1F,geom_drugs,True,batch5,-5.981779098510742,0.275655061006546,3.035331964492798,3.9856724739074703,3.0792360305786133,0.878566324710846,1.0,0.8689863085746765,0.6499999761581421,1.0,1.9753408432006836,0.0,0.0,5.536348819732666,0.1492777317762375,0.0,0.6720134019851685,0.0,0.0,4.0,13.0,3.0,0.0,0.0,0.1374469399452209,-5.981779098510742
SBPOQIAUJJWJBT-UHFFFAOYSA-N,SBPOQIAUJJWJBT,Cc1ccc(C(=O)CNc2ccc(F)cc2)cc1,geom_drugs,True,batch5,-5.886927604675293,0.3148363828659057,0.8742618560791016,2.3888163566589355,3.1668128967285156,0.8103225827217102,1.0,1.0,0.8333333134651184,1.0,1.940423607826233,0.0,0.0,2.5539190769195557,0.0,0.0,0.6377728581428528,0.0,0.0,4.0,23.0,2.0,1.0,0.0,0.1593125611543655,-5.886927604675293
SBQMYGVRXGHUEX-UHFFFAOYSA-N,SBQMYGVRXGHUEX,O=C(CN1CCCC1)Nc1ccc(Cl)cc1C(F)(F)F,geom_drugs,True,batch5,-6.881066799163818,0.2805820107460022,0.8559083938598633,1.149462342262268,2.9627513885498047,0.8875125646591187,1.0,1.0,0.8500000238418579,1.0,2.0711565017700195,0.0,0.0193822234869003,1.174355387687683,0.7573458552360535,0.054063830524683,1.0,1.0,0.964835524559021,15.0,21.0,3.0,2.0,0.0,0.2120852172374725,-6.881066799163818
SCESYRFXYMDSGI-UHFFFAOYSA-N,SCESYRFXYMDSGI,Nn1c(C2COc3ccccc3O2)n[nH]c1=S,geom_drugs,True,batch5,-7.059892177581787,0.379939317703247,1.81468665599823,3.2059316635131836,2.8185155391693115,0.7267670035362244,1.0,0.8454599976539612,0.8235294222831726,1.0,1.7410640716552734,0.0,0.0,4.758333206176758,0.1452869027853012,0.0,0.5005824565887451,0.0,0.0,2.0,16.0,5.0,3.0,0.2512499988079071,0.2098910957574844,-7.059892177581787
SCGRCBHQBWGVGB-UHFFFAOYSA-N,SCGRCBHQBWGVGB,COc1cccc(CN2CCSCC2)c1OC,geom_drugs,True,batch5,-6.182647228240967,0.3563260734081268,1.6345016956329346,1.2269084453582764,2.3528878688812256,0.8551111221313477,1.0,1.0,0.8235294222831726,0.0,2.306654930114746,0.0,0.1316359937191009,2.8208489418029785,0.4091528058052063,0.1364528834819793,0.8720229268074036,0.0,0.0,12.0,26.0,3.0,3.0,0.0,0.2100211083889007,-6.182647228240967
SCJZPVBYOGHFIZ-UHFFFAOYSA-N,SCJZPVBYOGHFIZ,NC(=O)COC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch5,-6.271486282348633,0.377384603023529,2.0473287105560303,3.428802728652954,2.272022247314453,0.7509677410125732,1.0,0.7554835677146912,0.8235294222831726,0.0,2.118330717086792,0.0,0.0152468429878354,1.8953375816345217,0.2752886116504669,0.0466678589582443,0.6976367235183716,0.0,0.0,2.0,12.0,4.0,2.0,0.1564999967813491,0.146696925163269,-6.271486282348633
SCPZJYUBCGVFCS-UHFFFAOYSA-O,SCPZJYUBCGVFCS,C[NH+]1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)CC1,geom_drugs,True,batch5,-4.533873081207275,0.2663348913192749,3.3882391452789307,2.6643500328063965,1.768498778343201,1.087455153465271,1.0,0.927359104156494,0.4583333432674408,0.0,2.3398382663726807,0.0,0.0340371020138263,2.2771294116973877,0.0,0.0842274501919746,0.0781507268548011,0.0,0.0,10.0,20.0,3.0,3.0,0.0,0.1219749450683593,-4.533873081207275
SCSJKQDOFMUUTI-UHFFFAOYSA-N,SCSJKQDOFMUUTI,O=C(NC(=O)N1CCCc2ccccc21)c1ccccc1,geom_drugs,True,batch5,-5.312624931335449,0.2463039457798004,4.642454624176025,3.27889347076416,-0.3107511103153229,0.9225519895553588,0.8631591796875,0.7198113203048706,0.4761904776096344,0.0,2.1635358333587646,0.0,0.0237810611724853,4.508808135986328,0.5211780667304993,0.0364935062825679,0.5066867470741272,0.0,0.0,9.0,13.0,2.0,0.0,0.0,0.8933568596839905,-5.312624931335449
SCUXHZNCDFYLLT-UHFFFAOYSA-N,SCUXHZNCDFYLLT,COC(=O)C1=C(C)NC(=O)CC1c1cc(Br)ccc1F,geom_drugs,True,batch5,-4.603909969329834,0.2767559885978699,4.085982322692871,3.0648393630981445,1.8241091966629028,0.9024803042411804,1.0,0.8483126163482666,0.6000000238418579,1.0,1.8553115129470823,0.0,0.023495553061366,1.598171949386597,0.6097528338432312,0.0446241199970245,1.0,0.0,0.0,10.0,17.0,3.0,2.0,0.0,0.2201086729764938,-4.603909969329834
SCWGFVNUJVKSPF-QPJJXVBHSA-N,SCWGFVNUJVKSPF,CN1CCN(C(=O)/C=C/c2ccc(Cl)cc2)CC1,geom_drugs,True,batch5,-6.205199241638184,0.3495389819145202,0.9956573247909546,2.6198110580444336,2.7262041568756104,0.874666690826416,1.0,1.0,0.8333333134651184,0.0,2.2679524421691895,0.0,0.1380731165409088,3.3216187953948975,0.7329956293106079,0.13858462870121,0.546445369720459,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.2029348462820053,-6.205199241638184
SCWQMFSITLQXBE-UHFFFAOYSA-N,SCWQMFSITLQXBE,CN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1,geom_drugs,True,batch5,-4.690250873565674,0.3054155707359314,3.736801624298096,4.206576824188232,1.3453848361968994,1.0874265432357788,1.0,0.949233889579773,0.5416666865348816,0.0,2.301208734512329,0.0,0.1208816319704055,2.4658710956573486,0.3926824033260345,0.1383170038461685,0.4370148479938507,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.1431422382593155,-4.690250873565674
SDDHDXWQRZMEKY-UHFFFAOYSA-N,SDDHDXWQRZMEKY,Cc1ccccc1C(=O)NC(C)C1CC2CCC1C2,geom_drugs,True,batch5,-5.373890399932861,0.2659551501274109,2.829422950744629,4.273637771606445,2.343728542327881,0.9373189806938172,1.0,1.0,0.7368420958518982,0.0,2.2007367610931396,0.0,0.0,3.172680616378784,0.0,0.0,0.5112386345863342,0.0,0.0,4.0,22.0,2.0,0.0,0.0,0.1596155315637588,-5.373890399932861
SDOPJFVCPDSIDQ-UHFFFAOYSA-N,SDOPJFVCPDSIDQ,CC(C)c1ccc(C(=O)Nc2ccccn2)cc1,geom_drugs,True,batch5,-5.55995512008667,0.3103855550289154,3.2134368419647217,4.225080966949463,2.6530559062957764,0.8321433663368225,1.0,1.0,0.6666666865348816,0.0,2.382720947265625,0.0,0.0,4.845883369445801,0.2059513479471206,0.0,0.7565876841545105,0.0,0.0,3.0,20.0,2.0,0.0,0.0,0.2166511267423629,-5.55995512008667
SDUPDZBLPNJCGF-UHFFFAOYSA-N,SDUPDZBLPNJCGF,COC(=O)c1ccccc1NC(=O)NC1CC1,geom_drugs,True,batch5,-5.247525691986084,0.3680329024791717,0.7362635731697083,2.164215087890625,3.155320167541504,0.7644157409667969,1.0,1.0,0.9411764740943908,0.0,2.1158533096313477,0.0,0.0185554344207048,2.414965867996216,0.0,0.0432925038039684,0.6470858454704285,0.0,0.0,8.0,20.0,5.0,3.0,0.1238333359360694,0.4558416306972503,-5.247525691986084
SDZZHLXLVZFHKQ-UHFFFAOYSA-N,SDZZHLXLVZFHKQ,COc1ccc(Cl)cc1C(=O)NCc1ccco1,geom_drugs,True,batch5,-6.08027458190918,0.3270383179187774,0.4377832412719726,2.1290555000305176,3.1582558155059814,0.8071971535682678,1.0,1.0,0.9444444179534912,0.0,2.3552873134613037,0.0,0.0,2.9289772510528564,0.6500595808029175,0.0,0.7285864949226379,0.0,0.0,7.0,22.0,4.0,3.0,0.0,0.1618548780679702,-6.08027458190918
SEAQZXSJRUUEAF-NTEUORMPSA-N,SEAQZXSJRUUEAF,Cn1cccc1/C=N/NC(=O)c1ccccn1,geom_drugs,True,batch5,-5.303804397583008,0.3663910031318664,3.6416032314300537,4.343870162963867,2.0992040634155273,0.7450322508811951,0.9642756581306458,0.6979365348815918,0.6470588445663452,0.0,2.2242507934570312,0.0,0.0,5.065068244934082,0.3667192757129669,0.0,0.8018186688423157,0.0,0.0,3.0,14.0,4.0,1.0,0.0,0.1975145190954208,-5.303804397583008
SEBXRHDJVGGERV-UHFFFAOYSA-N,SEBXRHDJVGGERV,CC(=O)Nc1cnn(Cc2ccc(Br)cc2)c1,geom_drugs,True,batch5,-5.839725971221924,0.3257967531681061,0.2680542469024658,1.8342809677124023,3.4265191555023193,0.7951540946960449,1.0,1.0,0.8823529481887817,1.0,2.086802244186402,0.0,0.0,4.705085277557373,0.350163847208023,0.0,1.0,0.0,0.0,4.0,19.0,4.0,1.0,0.0,0.253216028213501,-5.839725971221924
SEDLTBLGDABWQS-UHFFFAOYSA-N,SEDLTBLGDABWQS,O=C(Nc1cccnc1)C1COc2ccccc2O1,geom_drugs,True,batch5,-6.11106538772583,0.3224111497402191,2.3710618019104004,3.360272169113159,2.531728029251098,0.7997419238090515,1.0,0.8454599976539612,0.6842105388641357,1.0,1.823217749595642,0.0,0.0,4.104674816131592,0.0,0.0,0.3343505561351776,0.0,0.0,3.0,16.0,4.0,3.0,0.006000000052154,0.180677905678749,-6.11106538772583
SEELEHLAUTYYQH-UHFFFAOYSA-N,SEELEHLAUTYYQH,CN(C)c1ccncc1C(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch5,-6.353978157043457,0.3040961027145386,1.6828253269195557,3.161996364593506,2.3651819229125977,0.8492616415023804,1.0,1.0,0.800000011920929,0.0,2.210598945617676,0.0,0.0084787951782345,6.258846282958984,0.0,0.1758886277675628,0.760553240776062,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.1419916152954101,-6.353978157043457
SEMVRGZREQOEHQ-UHFFFAOYSA-N,SEMVRGZREQOEHQ,Cn1nc(OC(=O)Nc2ccccc2)cc1C(F)(F)F,geom_drugs,True,batch5,-4.348311901092529,0.3342926502227783,0.4220801889896393,1.4287513494491575,3.344322443008423,0.8078279495239258,1.0,0.7676295638084412,0.699999988079071,0.0,2.277975082397461,0.0,0.0171138457953929,1.746007204055786,0.6185896396636963,0.0290323738008737,0.2647618949413299,0.0,0.0,3.0,13.0,5.0,1.0,0.0,0.2837378680706024,-4.348311901092529
SEPJQOCOJHSYHW-UHFFFAOYSA-N,SEPJQOCOJHSYHW,CCn1nccc1C(=O)Nc1cccc(C)c1C,geom_drugs,True,batch5,-5.674612998962402,0.3062217831611633,1.6849766969680786,3.1334826946258545,2.544500827789306,0.8389677405357361,1.0,1.0,0.8333333134651184,0.0,2.334746837615967,0.0,0.0,3.4260642528533936,0.4284442067146301,0.0,0.7544209361076355,0.0,0.0,5.0,22.0,3.0,1.0,0.0,0.1439190357923507,-5.674612998962402
SEXBEICSKGFMIY-UHFFFAOYSA-N,SEXBEICSKGFMIY,Cc1cnc(C(=O)NCc2ccc(F)cc2)cn1,geom_drugs,True,batch5,-5.3001861572265625,0.3477414846420288,0.8204277157783508,2.294698715209961,3.209832191467285,0.7794982194900513,1.0,1.0,0.8333333134651184,0.0,2.2783892154693604,0.0,0.0,2.74299955368042,0.0,0.0,0.6491047143936157,0.0,0.0,6.0,19.0,4.0,1.0,0.0,0.1531044989824295,-5.3001861572265625
SEZPRMPVJMVCBV-UHFFFAOYSA-N,SEZPRMPVJMVCBV,Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1,geom_drugs,True,batch5,-5.76609468460083,0.2738653123378753,2.6510095596313477,2.3514699935913086,2.8247828483581543,0.8826953172683716,1.0,0.8973469734191895,0.6315789222717285,1.0,1.9777902364730835,0.0,0.0,5.758548259735107,0.322401225566864,0.0,0.1809150874614715,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.139723926782608,-5.76609468460083
SFDBSEZEWVINKL-UHFFFAOYSA-N,SFDBSEZEWVINKL,CC(C)(C)c1cc(C(=O)Nc2ccccc2)ccn1,geom_drugs,True,batch5,-5.384793758392334,0.2793776094913482,1.5916523933410645,3.191710948944092,2.6071653366088867,0.8937920928001404,1.0,1.0,0.7894737124443054,0.0,2.321988821029663,0.0,0.0,2.68745756149292,0.0,0.0,0.386498749256134,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.1547713875770568,-5.384793758392334
SFOFLBBMBADCQK-UHFFFAOYSA-N,SFOFLBBMBADCQK,O=C(Cc1cccs1)NCc1cccc(Br)c1,geom_drugs,True,batch5,-5.8260698318481445,0.3016254901885986,2.348539352416992,3.3702757358551025,2.0218429565429688,0.8301648497581482,1.0,0.9192217588424684,0.7647058963775635,1.0,1.8775887489318848,0.0,0.0,2.796994209289551,0.0,0.0,0.6821451783180237,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1733574569225311,-5.8260698318481445
SFRXXKCDEXUILG-UHFFFAOYSA-N,SFRXXKCDEXUILG,S=C(Nc1ccc(Cl)c(Cl)c1)NN1CCOCC1,geom_drugs,True,batch5,-4.94961404800415,0.2866391837596893,0.8010486364364624,2.385948657989502,3.2273123264312744,0.8763584494590759,1.0,0.94516521692276,0.8333333134651184,0.0,2.320087432861328,0.0,0.0,1.8020206689834597,0.0,0.0,0.9779859185218812,0.0,0.0,3.0,17.0,4.0,2.0,0.0,0.1861049085855484,-4.94961404800415
SGDZHPNINDUOBF-WYMLVPIESA-N,SGDZHPNINDUOBF,CCC1CCC/C1=N\NC(=O)c1ccoc1C,geom_drugs,True,batch5,-4.813226699829102,0.3216613233089447,3.278395414352417,3.634405851364136,1.272209405899048,0.8149104118347168,1.0,0.9014156460762024,0.5882353186607361,0.0,2.432591199874878,0.0,0.0,4.952333927154541,0.3216630816459656,0.0,0.4236976206302643,0.0,0.0,8.0,20.0,2.0,0.0,0.0,0.1526959538459777,-4.813226699829102
SGGCEVYDKLLYSK-UHFFFAOYSA-O,SGGCEVYDKLLYSK,CC(C)(C)[NH2+]Cc1cc(Br)ccc1OC1CCCC1,geom_drugs,True,batch5,-4.486654758453369,0.2875865697860718,4.108580112457275,4.206845283508301,0.9410606026649476,1.0146523714065552,1.0,0.949233889579773,0.5263158082962036,1.0,2.0287094116210938,0.0,0.0960101261734962,4.250732898712158,0.6391685605049133,0.1265280097723007,1.0,1.0,0.3823161423206329,12.0,20.0,1.0,2.0,0.0,0.1318263411521911,-4.486654758453369
SGLFEOJPAJFHKD-UHFFFAOYSA-N,SGLFEOJPAJFHKD,CCc1nc2sc3c(c2c(=O)n1CCO)CCC3,geom_drugs,True,batch5,-6.389311790466309,0.2980194687843323,1.7111691236495972,1.2541799545288086,2.453514814376831,0.8359856605529785,1.0,1.0,0.8333333134651184,1.0,1.897233486175537,0.0,0.0,1.5444313287734983,0.7488148212432861,0.0,1.0,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.1836074441671371,-6.389311790466309
SHCDPVWKSAFYIC-UHFFFAOYSA-N,SHCDPVWKSAFYIC,CCc1ccc(OC(=O)Nc2ccccc2)cc1,geom_drugs,True,batch5,-4.6215033531188965,0.328182578086853,1.5166229009628296,3.202502965927124,2.487870931625366,0.8204731345176697,1.0,0.9670400023460388,0.7777777910232544,1.0,2.018460273742676,0.0,0.0450581163167953,3.4747345447540283,0.3776340186595917,0.0459164232015609,0.52554851770401,0.0,0.0,9.0,16.0,3.0,1.0,0.0,0.1528168618679046,-4.6215033531188965
SHCZYNHWHJHQTP-UHFFFAOYSA-N,SHCZYNHWHJHQTP,c1ccc2sc(NN=C3CCCCCC3)nc2c1,geom_drugs,True,batch5,-5.847333908081055,0.2967995703220367,2.413651704788208,3.8200836181640625,2.6287004947662354,0.8556559085845947,1.0,0.9751774072647096,0.7222222089767456,0.0,2.416990280151367,0.0,0.0,4.3354926109313965,0.2325819134712219,0.0,0.8005064129829407,0.0,0.0,7.0,21.0,3.0,0.0,0.0,0.2487931251525879,-5.847333908081055
SHFUGNOJFQLWKW-UHFFFAOYSA-N,SHFUGNOJFQLWKW,O=C(NCCc1ccc(F)cc1)C1CCCO1,geom_drugs,True,batch5,-5.120297908782959,0.3418088257312774,3.054265260696411,3.560774564743042,1.535325527191162,0.7871828079223633,1.0,1.0,0.7647058963775635,0.0,2.198791265487671,0.0,0.0,2.611572742462158,0.0,0.0,0.5987030267715454,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.1498384773731231,-5.120297908782959
SHHUUTMSFFULQE-UHFFFAOYSA-N,SHHUUTMSFFULQE,CC(CN1CCCCC1)NC(=O)c1cccs1,geom_drugs,True,batch5,-6.063846111297607,0.3250488638877868,2.4082345962524414,3.62534236907959,1.961346745491028,0.8668100237846375,1.0,0.8235852122306824,0.7058823704719543,0.0,2.1013922691345215,0.0,0.0754088088870048,4.687371730804443,0.4095484912395477,0.1311042308807373,1.0,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.1663021594285965,-6.063846111297607
SHMSLZZPNHKARM-UHFFFAOYSA-N,SHMSLZZPNHKARM,Cc1cccc(NC(=O)Nc2ccccn2)c1C,geom_drugs,True,batch5,-5.674997806549072,0.318432867527008,2.890265464782715,4.0486602783203125,2.7622945308685303,0.81370609998703,1.0,0.8973469734191895,0.6666666865348816,1.0,1.8630000352859497,0.0,0.0132107026875019,4.6024088859558105,0.0,0.0432009361684322,0.4140779376029968,0.0,0.0,4.0,17.0,3.0,0.0,0.0,0.1303832232952118,-5.674997806549072
SHRQKOUONFDGQF-UHFFFAOYSA-N,SHRQKOUONFDGQF,Cc1ccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)cc1C,geom_drugs,True,batch5,-5.295166015625,0.2420105636119842,3.7399957180023193,3.6201868057250977,0.709701657295227,1.054967761039734,1.0,0.8973469734191895,0.5,1.0,1.8094569444656372,0.0,0.0,4.140910625457764,0.4250493943691253,0.0,0.3497430980205536,0.0,0.0,10.0,18.0,2.0,1.0,0.0,0.1253241598606109,-5.295166015625
SHXIMZBLLKKQHA-UHFFFAOYSA-N,SHXIMZBLLKKQHA,Cc1nn(C)c(C)c1NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch5,-4.970219612121582,0.2893528938293457,3.391158103942871,3.316326856613159,1.1168550252914429,0.8357563018798828,0.9247748851776124,0.7814270853996277,0.6111111044883728,0.0,2.12711501121521,0.0,0.0,3.4988064765930176,0.4548398852348327,0.0,0.8062970638275146,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.1564830541610717,-4.970219612121582
SHZKQBHERIJWAO-AATRIKPKSA-N,SHZKQBHERIJWAO,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,geom_drugs,True,batch5,-5.517904281616211,0.3807481825351715,0.7034001350402832,1.5957733392715454,2.974813222885132,0.7513691782951355,1.0,1.0,0.8235294222831726,0.0,2.191193103790283,0.0,0.0234428606927394,5.574860095977783,0.0,0.1920399218797683,1.0,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.1493610292673111,-5.517904281616211
SHZKQBHERIJWAO-UHFFFAOYSA-N,SHZKQBHERIJWAO,O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,geom_drugs,True,batch5,-5.517904281616211,0.3807945549488067,0.7034001350402832,1.5957733392715454,2.974813222885132,0.7513118386268616,1.0,1.0,0.8235294222831726,0.0,2.191193103790283,0.0,0.0234428606927394,5.574860095977783,0.0,0.1920399218797683,1.0,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.1493610292673111,-5.517904281616211
SIBXLHIRJPZXDK-UHFFFAOYSA-N,SIBXLHIRJPZXDK,Cc1cc(Br)c(OCC(=O)NN)c2c1CCC2,geom_drugs,True,batch5,-5.188917636871338,0.3069560527801513,2.875190496444702,3.881758451461792,2.2856321334838867,0.8219068050384521,1.0,1.0,0.7058823704719543,1.0,2.0967302322387695,0.0,0.0,6.387343406677246,0.2607658803462982,0.0,0.8055661916732788,0.0,0.0,10.0,20.0,1.0,1.0,0.0181249994784593,0.2989078164100647,-5.188917636871338
SIGSPDASOTUPFS-UHFFFAOYSA-N,SIGSPDASOTUPFS,C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC,geom_drugs,True,batch5,-5.3478474617004395,0.2506613433361053,2.3141963481903076,3.4974937438964844,2.151928663253784,1.1069821119308472,1.0,1.0,0.695652186870575,0.0,2.186378717422486,0.0,0.0,7.20417594909668,0.1007106900215148,0.0,0.5578659176826477,0.0,0.0,12.0,33.0,1.0,0.0,0.0,0.1665103435516357,-5.3478474617004395
SIJGYHUCFYARBW-UHFFFAOYSA-N,SIJGYHUCFYARBW,COc1ccc(CN2CCc3ccccc3C2)cc1Br,geom_drugs,True,batch5,-5.914439678192139,0.3192447125911712,2.3933370113372803,2.1602039337158203,2.3713409900665283,0.9655627012252808,1.0,1.0,0.6499999761581421,0.0,2.308784246444702,0.0,0.131068617105484,2.6759352684020996,0.4068351686000824,0.1403840482234954,0.0834204852581024,0.0,0.0,10.0,25.0,1.0,2.0,0.0,0.1811256408691406,-5.914439678192139
SIQGKPGBLYKQBB-UHFFFAOYSA-N,SIQGKPGBLYKQBB,Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1,geom_drugs,True,batch5,-5.417964458465576,0.2564551532268524,3.4261438846588135,4.561735153198242,2.3433945178985596,0.935254454612732,1.0,1.0,0.5789473652839661,1.0,1.902931332588196,0.0,0.0,3.750787496566773,0.0,0.0,0.3009658455848694,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1768885403871536,-5.417964458465576
SIQHNHPZWHBACW-UHFFFAOYSA-N,SIQHNHPZWHBACW,Cc1cc(N2CCOCC2)c2c(N)cc(C)c(C)c2n1,geom_drugs,True,batch5,-4.9481000900268555,0.2560455203056335,5.01056432723999,4.412044525146484,1.534281849861145,0.9376630783081056,0.8591373562812805,0.7716982960700989,0.449999988079071,2.0,1.723447561264038,0.0,0.1008625850081443,4.1452317237854,0.488645076751709,0.12610624730587,0.662561297416687,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1709783375263214,-4.9481000900268555
SJCUIRNGPRXCAD-UHFFFAOYSA-N,SJCUIRNGPRXCAD,CC(C)c1nc2sc3c(=O)[nH]cnc3c2c2c1CCCC2,geom_drugs,True,batch5,-4.433748245239258,0.2645661830902099,3.4427506923675537,4.084654331207275,1.6573244333267212,0.9433404803276062,1.0,0.7157426476478577,0.6666666865348816,0.0,2.170314311981201,0.0,0.0,1.683424472808838,0.3357775509357452,0.0,1.0,0.0,0.0,4.0,11.0,4.0,1.0,0.0,0.2008475512266159,-4.433748245239258
SJLKQINAAXVPOC-UHFFFAOYSA-O,SJLKQINAAXVPOC,O=C(Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1c(F)cccc1F,geom_drugs,True,batch5,-6.432211875915527,0.2500209510326385,4.053918838500977,4.892457485198975,1.7501511573791504,1.2428100109100342,1.0,0.8949147462844849,0.4666666686534881,0.0,2.2982401847839355,0.0,8.771561965659203e-07,9.12746524810791,0.0,0.0114505002275109,0.8967462778091431,0.0,0.0,11.0,16.0,3.0,1.0,0.0,0.1989982426166534,-6.432211875915527
SKINZPXYNYRPFU-UHFFFAOYSA-N,SKINZPXYNYRPFU,CSc1ncc(Cl)c(C(=O)Nc2ccccc2Br)n1,geom_drugs,True,batch5,-5.906850814819336,0.282459408044815,0.9294520020484924,2.1791961193084717,3.294193744659424,0.8860501646995544,1.0,1.0,0.8947368264198303,0.0,2.2600066661834717,0.0,0.0,1.9634605646133425,0.2195512652397155,0.0,0.6784675121307373,0.0,0.0,3.0,16.0,4.0,1.0,0.0,0.2853763699531555,-5.906850814819336
SKJJIFRWCCSXGL-UHFFFAOYSA-N,SKJJIFRWCCSXGL,Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c(C)c1,geom_drugs,True,batch5,-2.4716334342956543,0.1539029777050018,6.083690166473389,7.272758960723877,2.666948080062866,1.0151110887527466,0.598231315612793,0.598231315612793,0.260869562625885,0.0,2.322038173675537,0.0,1.4549917182193894e-07,9.61656093597412,0.0,0.0085923271253705,0.6958514451980591,0.0,0.0,1.0,12.0,0.0,0.0,0.0,0.1464659869670868,-2.4716334342956543
SKWREJXZIHDJSL-UHFFFAOYSA-N,SKWREJXZIHDJSL,O=C(CCN1CCOCC1)c1ccc(Cl)cc1,geom_drugs,True,batch5,-5.0513410568237305,0.3707881867885589,0.610867977142334,2.131959915161133,2.978177309036255,0.8243727684020996,1.0,1.0,0.8823529481887817,0.0,2.2117791175842285,0.0,0.1232216209173202,2.9228768348693848,0.611219048500061,0.1256102472543716,1.0,0.0,0.0,4.0,25.0,2.0,2.0,0.0,0.1329774558544159,-5.0513410568237305
SLFQSHPJROKIJW-UHFFFAOYSA-N,SLFQSHPJROKIJW,Fc1ccc(CNC(=S)Nc2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch5,-6.320435047149658,0.2669100165367126,1.5345498323440552,2.935076951980591,2.385984182357788,0.9334193468093872,1.0,1.0,0.75,0.0,2.152343511581421,0.0,0.0,2.860267162322998,0.0,0.0,0.2872070968151092,0.0,0.0,2.0,17.0,2.0,2.0,0.0,0.2929155230522156,-6.320435047149658
SLIMSUOIUABFIO-UHFFFAOYSA-N,SLIMSUOIUABFIO,C=CC[n+]1c(/C=C2\C=Cc3cc(C)ccc3N2CC)ccc2ccccc21,geom_drugs,True,batch5,-5.624532222747803,0.2500181496143341,3.762633800506592,2.6865622997283936,0.5290993452072144,1.247197151184082,1.0,1.0,0.5555555820465088,0.0,2.1521060466766357,0.0,0.0,6.077924728393555,0.7428746819496155,0.0,0.3773491680622101,0.0,0.0,12.0,26.0,1.0,1.0,0.0,0.2977271378040313,-5.624532222747803
SMAUWOWLRGQSAK-UHFFFAOYSA-N,SMAUWOWLRGQSAK,CCOC(=O)C1CCCCN1Cc1cccc(F)c1,geom_drugs,True,batch5,-5.098597526550293,0.2747412919998169,3.418610095977783,3.896764516830444,1.3768908977508545,0.9070107340812684,0.935751736164093,0.8483126163482666,0.5263158082962036,0.0,2.3558056354522705,0.0,0.0359526611864566,4.822423458099365,0.4135746955871582,0.0694264322519302,1.0,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.1570514887571334,-5.098597526550293
SMSGKLLRPBBRLP-UHFFFAOYSA-N,SMSGKLLRPBBRLP,O=C(Nc1cccc(F)c1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch5,-5.864428997039795,0.3007434606552124,3.603063344955444,3.2760913372039795,0.6598185896873474,0.8315699100494385,1.0,0.8454599976539612,0.6499999761581421,1.0,1.9750725030899048,0.0,0.0,4.441618919372559,0.3745828568935394,0.0,0.7642411589622498,0.0,0.0,8.0,16.0,4.0,3.0,0.0,0.133047804236412,-5.864428997039795
SMVJWHNDUFPHPG-UHFFFAOYSA-N,SMVJWHNDUFPHPG,Cc1cc(C)cc(NC(=O)N(C)Cc2ccccc2)c1,geom_drugs,True,batch5,-4.604532241821289,0.2562787532806396,4.313364505767822,4.978553771972656,2.85083270072937,0.9510250687599182,1.0,0.8973469734191895,0.550000011920929,1.0,2.0887434482574463,0.0,0.0074251410551369,5.2638726234436035,0.1957509815692901,0.0430736579000949,0.3809486329555511,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.1701384633779525,-4.604532241821289
SMVUYUWPKIKFKE-UHFFFAOYSA-N,SMVUYUWPKIKFKE,CC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1,geom_drugs,True,batch5,-6.001618385314941,0.3195181787014007,0.4311489462852478,1.625314712524414,3.060192346572876,0.8037276268005371,1.0,1.0,1.0,1.0,2.217639684677124,0.0,0.0,2.122328281402588,0.1246974244713783,0.0,0.5481967926025391,1.0,0.7329716086387634,7.0,18.0,4.0,1.0,0.0540000014007091,0.6104732155799866,-6.001618385314941
SNGKQUWKIDUCSB-UHFFFAOYSA-N,SNGKQUWKIDUCSB,OCc1ccccc1NC(=S)Nc1cccnc1,geom_drugs,True,batch5,-5.0308709144592285,0.2758196890354156,3.4457921981811523,4.637238502502441,2.060512065887451,0.8199570178985596,0.870277464389801,0.5463443398475647,0.5555555820465088,1.0,1.877408504486084,0.0,0.0,7.080363750457764,0.0610630623996257,0.0,1.0,0.0,0.0,1.0,10.0,3.0,1.0,0.0,0.2184506505727768,-5.0308709144592285
SNKGRDUZTIHJOP-UHFFFAOYSA-O,SNKGRDUZTIHJOP,CC[n+]1ccc(C(=O)NCc2ccccc2)cc1,geom_drugs,True,batch5,-5.937758445739746,0.3026963174343109,0.2358977049589157,1.900251626968384,3.3505988121032715,0.8449892401695251,1.0,1.0,0.8333333134651184,0.0,2.3553030490875244,0.0,0.0,2.6996662616729736,0.0,0.0,0.6004013419151306,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.1217665821313858,-5.937758445739746
SNRRKCPVXFFFKC-UHFFFAOYSA-N,SNRRKCPVXFFFKC,CN1CC(=O)Nc2ccc([N+](=O)[O-])cc2C1=O,geom_drugs,True,batch5,-6.464576244354248,0.4142701625823974,2.84496808052063,3.8678841590881343,1.9462326765060425,0.6941075325012207,1.0,0.9192217588424684,0.8235294222831726,0.0,2.3839168548583984,0.0,0.0,4.877649784088135,0.4244720339775085,0.0,0.7995351552963257,0.0,0.0,5.0,17.0,4.0,2.0,0.3100000023841858,0.3356125056743622,-6.464576244354248
SNVWUZNHYWHMJO-LFIBNONCSA-N,SNVWUZNHYWHMJO,C/C(=N\Nc1ccccc1)c1cccc(N)c1,geom_drugs,True,batch5,-6.204572677612305,0.3217869400978088,0.7974539995193481,1.0603290796279907,2.88773250579834,0.7872114777565002,1.0,1.0,0.8235294222831726,2.0,1.9362155199050903,0.0,0.0,2.0993101596832275,0.8953409194946289,0.0,0.4225017428398132,1.0,0.4132248163223266,8.0,19.0,3.0,1.0,0.0,0.2505459785461426,-6.204572677612305
SOADVGYCHHJHNQ-UHFFFAOYSA-N,SOADVGYCHHJHNQ,COC(=O)C1=C(C)C(c2cccs2)NC(=O)N1C,geom_drugs,True,batch5,-5.287906169891357,0.3139295578002929,4.027168273925781,3.834038257598877,0.735619306564331,0.825835108757019,1.0,0.8454599976539612,0.6111111044883728,1.0,1.869291067123413,0.0,0.0212001465260982,4.871740341186523,0.5089015364646912,0.0426354892551898,1.0,0.0,0.0,6.0,16.0,1.0,2.0,0.0,0.1645457744598388,-5.287906169891357
SOFIFLFJWXPHMN-UHFFFAOYSA-N,SOFIFLFJWXPHMN,O=C1NCC(CN(c2ccccc2)c2ccccc2)O1,geom_drugs,True,batch5,-4.2237229347229,0.2726111114025116,3.94810152053833,3.1056177616119385,1.6196069717407229,0.8914982080459595,0.9588425755500792,0.8973469734191895,0.5,0.0,2.2435336112976074,0.0,0.0058514093980193,6.052910327911377,0.6497195363044739,0.0447663478553295,0.6419978737831116,0.0,0.0,7.0,18.0,1.0,2.0,0.0,0.2711894512176513,-4.2237229347229
SOQUGEVGUWQIGW-UHFFFAOYSA-N,SOQUGEVGUWQIGW,O=C(CCc1ccccc1)Nc1cccnc1Cl,geom_drugs,True,batch5,-5.532535076141357,0.3126972913742065,2.083357810974121,1.668527603149414,2.8630521297454834,0.8284730911254883,1.0,1.0,0.7222222089767456,0.0,2.204329490661621,0.0,0.0,1.3760989904403689,0.7997807860374451,0.0,1.0,1.0,0.8372296094894409,8.0,21.0,2.0,1.0,0.0,0.1541400998830795,-5.532535076141357
SORMZFPTOZFVCS-UHFFFAOYSA-N,SORMZFPTOZFVCS,CCSc1ccccc1C(=O)NCc1ccco1,geom_drugs,True,batch5,-5.907704830169678,0.2990604043006897,0.5638266205787659,2.2258355617523193,3.0001015663146973,0.8514695167541504,1.0,1.0,1.0,0.0,2.1159400939941406,0.0,0.0,1.9456018209457395,0.3259016573429107,0.0,0.7313019633293152,0.0,0.0,9.0,27.0,3.0,2.0,0.0,0.5044223070144653,-5.907704830169678
SOUNDZAPIFLSDN-UHFFFAOYSA-N,SOUNDZAPIFLSDN,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)cc1,geom_drugs,True,batch5,-3.497255325317383,0.1973138898611068,5.047648906707764,5.772214889526367,2.160386085510254,0.9205161333084106,0.7076653242111206,0.7076653242111206,0.380952388048172,0.0,2.326969623565674,0.0,0.0,4.792050838470459,0.4412385523319244,0.0,0.8144169449806213,0.0,0.0,1.0,12.0,0.0,0.0,0.0,0.1461848020553589,-3.497255325317383
SOYKEARSMXGVTM-HNNXBMFYSA-O,SOYKEARSMXGVTM,C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,geom_drugs,True,batch5,-5.049042701721191,0.2582727670669555,3.575530767440796,4.578972339630127,2.121774673461914,0.9487025141716005,1.0,0.9711086750030518,0.5789473652839661,1.0,1.992536544799805,0.0,0.0107990205287933,5.880193710327148,0.2224904149770736,0.1301206648349762,0.6936599016189575,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.1604703664779663,-5.049042701721191
SOZFVONLAQIHRF-UHFFFAOYSA-N,SOZFVONLAQIHRF,Nc1cccc(S(=O)(=O)Nc2ccccc2)c1,geom_drugs,True,batch5,-5.383472919464111,0.3270455002784729,3.3499417304992676,2.9206736087799072,2.725283145904541,0.7673404812812805,0.9588088393211364,0.6719930768013,0.6470588445663452,2.0,1.8459967374801636,0.0,0.0,3.3051512241363525,0.6441119909286499,0.0,0.7664793729782104,1.0,0.4347842037677765,7.0,13.0,3.0,1.0,0.1523749977350235,0.2877953350543976,-5.383472919464111
SPIZDPODPAQGRM-UHFFFAOYSA-N,SPIZDPODPAQGRM,CCNC(=S)Nc1cc(Cl)ccc1Oc1ccccc1,geom_drugs,True,batch5,-5.712672233581543,0.2429896146059036,3.75907564163208,4.295197010040283,1.285933494567871,0.9507670402526855,1.0,0.8932783007621765,0.6000000238418579,2.0,1.8888349533081057,0.0,0.0,6.553140640258789,0.2488327026367187,0.0,0.2635465562343597,0.0,0.0,4.0,16.0,2.0,3.0,0.0,0.1282880902290344,-5.712672233581543
SPJULMSZAGSHDJ-UHFFFAOYSA-N,SPJULMSZAGSHDJ,CCCC(C)NC(=O)c1cc(Cl)ccc1OC,geom_drugs,True,batch5,-5.049764633178711,0.2976585328578949,0.4967112839221954,2.2223289012908936,3.1488685607910156,0.8540501594543457,1.0,1.0,0.9411764740943908,0.0,2.2147161960601807,0.0,0.0,2.844627857208252,0.0,0.0,0.425233393907547,0.0,0.0,7.0,27.0,3.0,2.0,0.0,0.3422678411006927,-5.049764633178711
SPKRPUVJDKPJNZ-UHFFFAOYSA-N,SPKRPUVJDKPJNZ,COc1ccccc1NC(=S)NCc1cccs1,geom_drugs,True,batch5,-5.579628944396973,0.2926007509231567,0.6537285447120667,1.437048316001892,3.283435583114624,0.8637992739677429,1.0,1.0,0.8888888955116272,0.0,2.1142666339874268,0.0,0.0,0.7815893292427063,0.9047401547431946,0.0,1.0,1.0,0.99880188703537,8.0,20.0,3.0,3.0,0.0,0.2907289862632751,-5.579628944396973
SPLYXGQEEGYFRY-UHFFFAOYSA-N,SPLYXGQEEGYFRY,O=S(=O)(c1ccccc1)N1CCC(=NO)CC1,geom_drugs,True,batch5,-6.390498638153076,0.3636975884437561,0.686984121799469,2.314695358276367,3.0569400787353516,0.7855770587921143,1.0,1.0,0.9411764740943908,0.0,2.157575845718384,0.0,0.0459098182618618,5.106320381164551,0.424305260181427,0.1138854995369911,0.7820444703102112,0.0,0.0,5.0,23.0,4.0,1.0,0.1329333335161209,0.1852776110172271,-6.390498638153076
SPUXGGFZWQIQDR-UHFFFAOYSA-O,SPUXGGFZWQIQDR,Nc1cc[n+](CC(=O)Nc2ccccc2)cc1,geom_drugs,True,batch5,-6.640058994293213,0.3473203778266907,1.3441286087036133,2.647930145263672,2.8860082626342773,0.7673691511154175,1.0,0.94516521692276,0.8235294222831726,1.0,2.0609536170959473,0.0,0.0,2.7653162479400635,0.0,0.0,0.5909599661827087,0.0,0.0,5.0,18.0,4.0,2.0,0.0,0.2285396754741668,-6.640058994293213
SPYNVFXBZMBOMM-UHFFFAOYSA-O,SPYNVFXBZMBOMM,COc1ccc(C[NH+](CCCl)CCCl)cc1Cl,geom_drugs,True,batch5,-4.9072771072387695,0.331285148859024,2.4317212104797363,1.6418097019195557,1.8367468118667605,0.913261651992798,1.0,1.0,0.7058823704719543,0.0,2.2930748462677,0.0,0.1304296553134918,2.909271240234375,0.9277333617210388,0.133215069770813,1.0,1.0,0.48079314827919,7.0,21.0,2.0,2.0,0.0,0.1247629895806312,-4.9072771072387695
SPZBPBVALCMWIT-UHFFFAOYSA-N,SPZBPBVALCMWIT,O=C(NCc1ccccc1Cl)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-6.004861354827881,0.2288465052843094,4.626281261444092,5.415225028991699,2.487086534500122,0.9040286540985109,0.845880389213562,0.845880389213562,0.523809552192688,1.0,2.051084041595459,0.0,0.0038537031505256,1.1710940599441528,0.7394933104515076,0.0107849258929491,1.0,0.0,0.0,2.0,15.0,0.0,1.0,0.0,0.1269297152757644,-6.004861354827881
SQEVRJGQDVQFKB-UHFFFAOYSA-N,SQEVRJGQDVQFKB,Cc1cccnc1NC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.576513767242432,0.3453489243984222,2.175396203994751,3.395051956176758,2.3345985412597656,0.8086308240890503,1.0,0.9192217588424684,0.7777777910232544,0.0,2.1469614505767822,0.0,0.0429433435201644,3.1083028316497803,0.5172642469406128,0.0430337078869342,0.6550785899162292,0.0,0.0,4.0,17.0,4.0,1.0,0.0,0.1655868887901306,-5.576513767242432
SQINDDVVYGGSLV-UHFFFAOYSA-N,SQINDDVVYGGSLV,COc1ccccc1NC(=O)c1ccc[n+]([O-])c1,geom_drugs,True,batch5,-5.676907062530518,0.2919390797615051,4.08380651473999,5.092378616333008,2.101432085037231,0.7764014601707458,0.807096540927887,0.5463443398475647,0.5555555820465088,1.0,1.9153424501419067,0.0,0.0,4.533999443054199,0.2484013438224792,0.0,0.7067128419876099,0.0,0.0,3.0,10.0,4.0,1.0,0.0702666640281677,0.1319179087877273,-5.676907062530518
SQWWPLSNPMCMQP-UHFFFAOYSA-N,SQWWPLSNPMCMQP,COC(=O)C(O)(c1ccc2c(c1)CCCN2)C(F)(F)F,geom_drugs,True,batch5,-7.1155500411987305,0.303983598947525,1.6136953830718994,1.32257878780365,2.5155272483825684,0.8530465960502625,1.0,1.0,0.800000011920929,0.0,2.199542284011841,0.0,0.0128511413931846,2.484004259109497,0.0,0.0292167533189058,0.3966535627841949,0.0,0.0,3.0,18.0,3.0,3.0,0.0,0.153553232550621,-7.1155500411987305
SRAFMCJQCRDNAE-UHFFFAOYSA-N,SRAFMCJQCRDNAE,O=C(Nc1ccccn1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.450894832611084,0.2863432168960571,2.9077422618865967,4.1829047203063965,2.5071158409118652,0.8770179152488708,1.0,1.0,0.6842105388641357,0.0,2.103438138961792,0.0,0.0,4.184239387512207,0.2915317118167877,0.0,0.7396177649497986,0.0,0.0,7.0,26.0,2.0,0.0,0.0,0.1460466682910919,-6.450894832611084
SRDYKTWIDMEPME-UHFFFAOYSA-N,SRDYKTWIDMEPME,CC(C)(C)C1CCCCC1NC(=O)c1ccncc1,geom_drugs,True,batch5,-4.305014610290527,0.2124405652284622,3.94612455368042,5.077277660369873,2.248257875442505,0.9575627446174622,0.8030747771263123,0.598231315612793,0.4736842215061188,0.0,2.181037664413452,0.0,0.0,4.260545253753662,0.2182583063840866,0.0,0.6507042646408081,0.0,0.0,2.0,12.0,3.0,0.0,0.0,0.1562325805425644,-4.305014610290527
SREZLEGEUBEVGK-UHFFFAOYSA-N,SREZLEGEUBEVGK,CC1(C(O)(C#CC[N+]2(C)CCCCC2)c2ccccc2)CCCC1,geom_drugs,True,batch5,-5.0169878005981445,0.2400280982255935,3.570518732070923,4.717586994171143,2.2092905044555664,1.2317992448806765,1.0,1.0,0.5416666865348816,1.0,1.8830705881118777,0.0,0.0,5.960696697235107,0.0,0.0,1.0,0.0,0.0,10.0,30.0,1.0,1.0,0.0,0.1909029930830001,-5.0169878005981445
SRIFRIDCNQEVQZ-UHFFFAOYSA-N,SRIFRIDCNQEVQZ,Cc1ccc(CNc2oc(C)nc2C#N)cc1,geom_drugs,True,batch5,-5.921260833740234,0.35846608877182,0.5197905898094177,2.1382174491882324,3.2575182914733887,0.765935480594635,1.0,1.0,0.9411764740943908,0.0,2.165529727935791,0.0,0.0,3.656461238861084,0.3280449509620666,0.0,0.7433721423149109,0.0,0.0,9.0,20.0,4.0,1.0,0.0308333337306976,0.1861438304185867,-5.921260833740234
SRIHYRPKWCERQH-UKTHLTGXSA-N,SRIHYRPKWCERQH,COc1ccc(O)c(/C=N/N2CCOCC2)c1,geom_drugs,True,batch5,-5.959673881530762,0.3372722864151001,1.7259011268615725,3.294638395309448,2.2998743057250977,0.7801003456115723,1.0,1.0,0.8823529481887817,1.0,1.9950976371765137,0.0,0.0,4.446895122528076,0.0,0.0,0.42487633228302,0.0,0.0,7.0,21.0,4.0,3.0,0.0,0.1675512790679931,-5.959673881530762
SRSQPUKOLPPFOO-UHFFFAOYSA-N,SRSQPUKOLPPFOO,CCc1ccc2oc(=O)cc(CN3CCCCC3)c2c1,geom_drugs,True,batch5,-4.9552788734436035,0.2412726134061813,4.153758525848389,4.800929546356201,1.3890401124954224,0.9478996396064758,0.927312195301056,0.8714034557342529,0.5,1.0,2.059972047805786,0.0,0.0130302216857671,5.246020793914795,0.2849784791469574,0.0742152035236358,0.3446451723575592,0.0,0.0,7.0,17.0,1.0,2.0,0.0,0.2396747767925262,-4.9552788734436035
SRTGERSEXJGDMR-UHFFFAOYSA-O,SRTGERSEXJGDMR,C=CC[NH2+]CCOc1ccccc1-c1ccccc1,geom_drugs,True,batch5,-2.038484811782837,0.2590667605400085,3.881387710571289,4.736867427825928,2.118591070175171,0.9219498038291932,0.9491869807243348,0.8932783007621765,0.5789473652839661,0.0,2.2590208053588867,0.0,0.0039682430215179,6.502452850341797,0.0,0.1212700083851814,0.1638389527797699,0.0,0.0,2.0,16.0,1.0,1.0,0.0,0.154879942536354,-2.038484811782837
SSCUZOXSDBZHAT-UHFFFAOYSA-O,SSCUZOXSDBZHAT,Fc1cccc(C[NH2+]Cc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch5,-6.23851203918457,0.3604743778705597,3.07073974609375,3.8967444896698,2.0188448429107666,0.83681720495224,1.0,0.8973469734191895,0.6315789222717285,0.0,2.2483479976654053,0.0,0.1176879480481147,4.154109954833984,0.5638809204101562,0.1477642655372619,1.0,0.0,0.0,4.0,18.0,3.0,3.0,0.0,0.1315422803163528,-6.23851203918457
SSHPBKHRMZJGAB-UHFFFAOYSA-N,SSHPBKHRMZJGAB,CN1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C,geom_drugs,True,batch5,-7.595627784729004,0.280965507030487,0.4824505746364593,2.0975732803344727,3.2890284061431885,0.9200860261917114,1.0,1.0,0.9473684430122375,0.0,2.2167325019836426,0.0,0.0232059229165315,1.5895860195159912,0.4998242557048797,0.0443789772689342,1.0,0.0,0.0,13.0,32.0,4.0,2.0,0.0,0.1624823659658432,-7.595627784729004
SSHZBEZDKVHQGK-UHFFFAOYSA-N,SSHZBEZDKVHQGK,CN1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1,geom_drugs,True,batch5,-5.534226417541504,0.3262235224246979,0.4762715101242065,2.1188178062438965,3.2920291423797607,0.9382652044296264,1.0,1.0,0.8947368264198303,0.0,2.270946502685547,0.0,0.1344298273324966,2.9288668632507324,0.8786743879318237,0.1369232535362243,0.7621920704841614,0.0,0.0,10.0,21.0,4.0,1.0,0.0,0.2149779945611953,-5.534226417541504
SSOPLGSIWRFFDD-UHFFFAOYSA-N,SSOPLGSIWRFFDD,O=C(Nc1ccccc1N1CCOCC1)c1cccs1,geom_drugs,True,batch5,-4.43484354019165,0.2354716360569,4.051878452301025,3.2021713256835938,1.1633774042129517,0.9128602147102356,0.85101318359375,0.6201061010360718,0.5,0.0,2.318232297897339,0.0,0.0,2.0831542015075684,0.5185098052024841,0.0,0.8651981353759766,0.0,0.0,2.0,11.0,2.0,2.0,0.0,0.1380214244127273,-4.43484354019165
SSRGDXQQJKAWKX-UHFFFAOYSA-N,SSRGDXQQJKAWKX,COc1cccc(Nc2ccccc2C(=O)O)c1,geom_drugs,True,batch5,-4.459242343902588,0.3013863861560821,3.974344253540039,4.3105621337890625,1.6172822713851929,0.7881577014923096,0.8412843346595764,0.6979365348815918,0.5,0.0,2.3203842639923096,0.0,0.0,4.192073345184326,0.5473922491073608,0.0,1.0,0.0,0.0,3.0,14.0,2.0,4.0,0.0,0.1241393685340881,-4.459242343902588
SSSLMUQMALNQOI-UHFFFAOYSA-N,SSSLMUQMALNQOI,O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)OCCO2,geom_drugs,True,batch5,-6.143992900848389,0.2902487218379974,3.927952766418457,4.82795524597168,2.7654929161071777,0.8493189811706543,1.0,0.8454599976539612,0.5714285969734192,1.0,1.9090784788131712,0.0,0.0,4.988498687744141,0.2306824475526809,0.0,0.7573575973510742,0.0,0.0,3.0,16.0,3.0,2.0,0.0,0.1764472424983978,-6.143992900848389
SSVQOGCTKMVLCP-UHFFFAOYSA-N,SSVQOGCTKMVLCP,Cc1noc(NC(=O)c2ccccc2Cl)c1C#N,geom_drugs,True,batch5,-5.519427299499512,0.3569313883781433,1.979662537574768,1.1484878063201904,2.2262229919433594,0.7678566575050354,1.0,0.7554835677146912,0.7777777910232544,0.0,2.149260997772217,0.0,0.0,1.739059567451477,0.7482753992080688,0.0,1.0,1.0,0.8047711849212646,4.0,12.0,5.0,1.0,0.3153333365917206,0.1529721170663833,-5.519427299499512
STAOKGJTCDNEMW-UHFFFAOYSA-N,STAOKGJTCDNEMW,O=C(CN1CCCCC1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch5,-6.135622024536133,0.2863171696662903,1.5913128852844238,2.5175464153289795,3.3743505477905273,0.8844444155693054,1.0,0.92087322473526,0.7222222089767456,1.0,2.05092453956604,0.0,0.0293115861713886,4.901320457458496,0.0,0.1208744868636131,0.296976238489151,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.1222889795899391,-6.135622024536133
STIVEECRYCRMTE-UHFFFAOYSA-N,STIVEECRYCRMTE,CC(C)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1,geom_drugs,True,batch5,-6.410773277282715,0.2800766229629516,1.0431488752365112,1.6431611776351929,3.3782947063446045,0.8919856548309326,1.0,1.0,0.8333333134651184,0.0,2.1549293994903564,0.0,0.0,3.5135741233825684,0.6386445760726929,0.0,0.7487266063690186,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.1837612837553024,-6.410773277282715
STVQLNHEMZCCDB-UHFFFAOYSA-N,STVQLNHEMZCCDB,Nc1nnc(COc2cccc(C(F)(F)F)c2)s1,geom_drugs,True,batch5,-5.837507247924805,0.3660609126091003,1.911683440208435,1.1655436754226685,2.0200259685516357,0.7476702332496643,1.0,0.7935730814933777,0.7777777910232544,1.0,1.964464545249939,0.0,0.0063796858303248,4.638397216796875,0.7876524925231934,0.0107013005763292,0.48465695977211,0.0,0.0,2.0,14.0,4.0,2.0,0.0171666666865348,0.212291732430458,-5.837507247924805
SUAKWCHQNYJWGV-UHFFFAOYSA-N,SUAKWCHQNYJWGV,CSC1=C(C#N)C(c2cccc(Br)c2)CC(=O)N1,geom_drugs,True,batch5,-4.472034454345703,0.2340717613697052,4.571407318115234,5.1389641761779785,1.3325787782669067,0.8556272387504578,0.7490277290344238,0.7490277290344238,0.4444444477558136,0.0,2.323054552078247,0.0,0.0,5.257867813110352,0.5606518387794495,0.0,0.9312247037887572,0.0,0.0,1.0,13.0,0.0,0.0,0.0,0.131703570485115,-4.472034454345703
SUDDQQYSRNYGRX-UHFFFAOYSA-N,SUDDQQYSRNYGRX,Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccccc1,geom_drugs,True,batch5,-4.1909871101379395,0.1957879662513733,5.032011032104492,4.300098419189453,0.0797687843441963,1.1115412712097168,0.7772514224052429,0.5722878575325012,0.375,0.0,2.2870211601257324,0.0,0.001952446415089,7.348792552947998,0.6830466985702515,0.1443444937467575,0.1438091993331909,0.0,0.0,7.0,10.0,2.0,1.0,0.0,0.1460552811622619,-4.1909871101379395
SUDZGMVBHVXXKU-UHFFFAOYSA-N,SUDZGMVBHVXXKU,O=C(NCc1cccnc1)Nc1cccc(F)c1,geom_drugs,True,batch5,-5.4821457862854,0.340156614780426,3.658209800720215,4.118626117706299,1.2167505025863647,0.7753691673278809,0.9383321404457092,0.6719930768013,0.6111111044883728,1.0,1.928004503250122,0.0,0.0324380546808242,4.2475762367248535,0.399403303861618,0.0426781103014946,0.6299322843551636,0.0,0.0,7.0,13.0,4.0,2.0,0.0,0.159059077501297,-5.4821457862854
SUKWMNRHOFOFIS-UHFFFAOYSA-N,SUKWMNRHOFOFIS,C[n+]1cccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)c1,geom_drugs,True,batch5,-6.6692938804626465,0.2435405999422073,3.631620407104492,3.853294610977173,1.1201841831207275,1.0260645151138306,1.0,1.0,0.5833333134651184,1.0,1.7500848770141602,0.0,0.0,5.408700466156006,0.1865428984165191,0.0,0.589311420917511,0.0,0.0,7.0,19.0,1.0,2.0,0.0121666667982935,0.2721412181854248,-6.6692938804626465
SUXAHTAROHSVTP-UHFFFAOYSA-N,SUXAHTAROHSVTP,CSc1ccccc1C(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,-5.730130672454834,0.26627317070961,2.938002824783325,4.095792293548584,2.6573703289031982,0.9359999895095824,1.0,0.9711086750030518,0.6000000238418579,0.0,2.2530357837677,0.0,0.0,4.769410133361816,0.2573161423206329,0.0,0.6351643800735474,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1653424054384231,-5.730130672454834
SVASHIXCPGTFIU-UHFFFAOYSA-N,SVASHIXCPGTFIU,O=C(NC1CCCCC1)Oc1cccc2ccccc12,geom_drugs,True,batch5,-5.149991512298584,0.2789881229400635,3.197324514389038,3.724530696868897,1.5097734928131104,0.92197847366333,1.0,1.0,0.6499999761581421,0.0,2.438664674758911,0.0,0.0200267620384693,3.895816802978515,0.0,0.0452072247862815,0.208104521036148,0.0,0.0,6.0,22.0,3.0,1.0,0.0,0.1155742555856704,-5.149991512298584
SVIGACCCRFBKMR-UHFFFAOYSA-N,SVIGACCCRFBKMR,Cc1ccc(CC(=O)Nc2ccc(Cl)cn2)cc1,geom_drugs,True,batch5,-5.596006870269775,0.3118788599967956,1.689397215843201,1.7328639030456543,2.965887546539306,0.8297634124755859,1.0,0.9711086750030518,0.7222222089767456,0.0,2.2092742919921875,0.0,0.0,1.4352056980133057,0.7251089215278625,0.0,1.0,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.1896595507860183,-5.596006870269775
SVVXCGZAOOWKAT-UHFFFAOYSA-N,SVVXCGZAOOWKAT,O=C(COc1ccc(Cl)cc1)NCc1ccccc1,geom_drugs,True,batch5,-5.230895042419434,0.2769627571105957,0.8723868727684021,2.4750187397003174,2.78906774520874,0.8756415843963623,1.0,1.0,0.7894737124443054,1.0,2.0748143196105957,0.0,0.0,2.563124895095825,0.0,0.0,0.5972618460655212,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1554615348577499,-5.230895042419434
SVXVEBYNNBQSPT-UHFFFAOYSA-N,SVXVEBYNNBQSPT,CSc1ccc(Cl)c(C(=O)NCc2ccco2)c1,geom_drugs,True,batch5,-6.04365348815918,0.3022859990596771,1.065554976463318,2.3534913063049316,3.0932631492614746,0.8457061052322388,1.0,1.0,0.8888888955116272,0.0,2.3722057342529297,0.0,0.0,1.9843820333480835,0.2144995927810669,0.0,0.6900970339775085,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.2378270477056503,-6.04365348815918
SVYYQPLGBPBEQO-CXUHLZMHSA-N,SVYYQPLGBPBEQO,O=C(N/N=C/c1ccc(F)cc1)c1ccncc1,geom_drugs,True,batch5,-5.387633323669434,0.3638544082641601,1.0967998504638672,2.792818069458008,2.890510082244873,0.7592257857322693,1.0,0.9670400023460388,0.7777777910232544,0.0,2.1444356441497803,0.0,0.0,3.676049709320069,0.3715627193450928,0.0,0.3802112638950348,0.0,0.0,1.0,16.0,3.0,0.0,0.0,0.1696578860282898,-5.387633323669434
SWGWXOVOACUCHI-UHFFFAOYSA-N,SWGWXOVOACUCHI,Fc1ccc(CNC(=S)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch5,-6.054190635681152,0.264973372220993,1.816490173339844,3.1945793628692627,2.1642284393310547,0.905978500843048,1.0,1.0,0.800000011920929,1.0,2.0782413482666016,0.0,0.0,3.1939330101013184,0.0,0.0,0.6817236542701721,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.17551089823246,-6.054190635681152
SWHNYDMLYMUMPA-UHFFFAOYSA-N,SWHNYDMLYMUMPA,Cc1cccc(C)c1N=Nc1c(C)cc(O)cc1C,geom_drugs,True,batch5,-5.5295867919921875,0.2685612142086029,2.3423097133636475,1.8166528940200808,2.413939952850342,0.8959426283836365,1.0,1.0,0.7368420958518982,1.0,2.0070135593414307,0.0,0.0,4.46575403213501,0.0,0.0,0.5379897952079773,0.0,0.0,11.0,21.0,3.0,1.0,0.0,0.2790340185165405,-5.5295867919921875
SWUHKONRCGAIOS-UHFFFAOYSA-N,SWUHKONRCGAIOS,Cc1c(Cl)cccc1NC(=S)NCc1ccco1,geom_drugs,True,batch5,-5.337161064147949,0.2863133251667022,3.451963186264038,4.290665626525879,3.146282911300659,0.8565734624862671,1.0,0.8333140015602112,0.6111111044883728,1.0,1.9057694673538208,0.0,0.0,4.926838397979736,0.1557739377021789,0.0,0.9306223392486572,0.0,0.0,6.0,14.0,1.0,1.0,0.0,0.1523068994283676,-5.337161064147949
SWULEDJUVVAILC-UHFFFAOYSA-O,SWULEDJUVVAILC,c1ccc(-c2ccccc2OCC[NH+]2CCCCC2)cc1,geom_drugs,True,batch5,-4.436068534851074,0.2350077927112579,4.3059916496276855,4.5834503173828125,1.041003942489624,1.021849513053894,0.9013687372207642,0.8454599976539612,0.4761904776096344,0.0,2.2816193103790283,0.0,0.0129607766866683,5.729597091674805,0.3959836661815643,0.0641768723726272,1.0,0.0,0.0,7.0,16.0,1.0,1.0,0.0,0.1293681561946869,-4.436068534851074
SXACABHQNNLRCM-UHFFFAOYSA-N,SXACABHQNNLRCM,O=C(NCCCc1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch5,-5.236824035644531,0.2796376347541809,2.6030991077423096,3.63104796409607,2.568761110305786,0.8698781132698059,1.0,1.0,0.6315789222717285,1.0,1.9786468744277952,0.0,0.0,4.380288600921631,0.2890587151050567,0.0,0.198964774608612,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.1722163259983062,-5.236824035644531
SXFQMQZRLYXGAP-UHFFFAOYSA-N,SXFQMQZRLYXGAP,CC1CC(=S)Nc2ccccc2N1C(=O)Nc1ccccc1,geom_drugs,True,batch5,-4.576430797576904,0.2069481611251831,4.70454216003418,5.747298240661621,2.75877046585083,0.9973620176315308,0.7893974184989929,0.6460495591163635,0.409090906381607,0.0,2.269646406173706,0.0,0.0080273821949958,5.120206356048584,0.2085447460412979,0.0403585620224475,0.6402629017829895,0.0,0.0,2.0,12.0,2.0,0.0,0.0,0.3322603702545166,-4.576430797576904
SXGOUNMLGQODFL-UHFFFAOYSA-N,SXGOUNMLGQODFL,Cc1ccc(NNC(=O)c2ccno2)cc1Cl,geom_drugs,True,batch5,-6.352933883666992,0.3676455020904541,2.8325202465057373,1.8288124799728391,1.6590864658355713,0.7519139647483826,1.0,0.8333140015602112,0.7058823704719543,2.0,1.8240373134613037,0.0,0.0397491678595542,3.6892166137695312,0.741324782371521,0.0422000773251056,0.6237804889678955,1.0,0.9943433403968812,7.0,15.0,3.0,1.0,0.0715999975800514,0.1803008764982223,-6.352933883666992
SXIKKKNRQUNVHT-UHFFFAOYSA-N,SXIKKKNRQUNVHT,O=C(Cc1ccccc1F)NC1CCCc2ccccc21,geom_drugs,True,batch5,-6.548452854156494,0.2635869979858398,2.376418113708496,3.843328475952149,2.555981159210205,0.9478709697723388,1.0,1.0,0.7142857313156128,0.0,2.1673789024353027,0.0,0.0,3.530424118041992,0.3281510770320892,0.0,0.761149525642395,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.1922682225704193,-6.548452854156494
SXIULZQJSXHUQL-UHFFFAOYSA-N,SXIULZQJSXHUQL,S=C1NCN(Cc2ccco2)CN1c1cccc2ccccc12,geom_drugs,True,batch5,-5.285774230957031,0.2790591418743133,3.693303108215332,4.6668477058410645,2.3125176429748535,1.0267813205718994,1.0,0.8495286703109741,0.52173912525177,1.0,2.049549102783203,0.0,0.0790362432599067,3.101085901260376,0.0,0.1584596037864685,0.4860099852085113,0.0,0.0,1.0,18.0,4.0,2.0,0.0,0.0711263269186019,-5.285774230957031
SXMGPNRHYQZWLX-AWNIVKPZSA-N,SXMGPNRHYQZWLX,Cc1sc2nc(C)n(/N=C/N(C)C)c(=O)c2c1C,geom_drugs,True,batch5,-5.718833923339844,0.3595218062400818,2.4162423610687256,3.798988342285156,2.218783378601074,0.8520143628120422,1.0,0.8932783007621765,0.8333333134651184,0.0,2.370159387588501,0.0,0.1350212097167968,4.037234306335449,0.5920519828796387,0.1608821749687194,1.0,0.0,0.0,6.0,16.0,4.0,0.0,0.0,0.1479725390672683,-5.718833923339844
SXSPVZJAPCNBIB-UHFFFAOYSA-N,SXSPVZJAPCNBIB,Cc1ccc(NC(=O)c2csc3c2CCCC3)cc1,geom_drugs,True,batch5,-5.153658390045166,0.2788206040859222,3.217118501663208,4.570481777191162,2.3203775882720947,0.8952544927597046,1.0,0.94516521692276,0.6315789222717285,0.0,2.3896942138671875,0.0,0.0,4.443071365356445,0.1868025511503219,0.0,0.6672167181968689,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.125517800450325,-5.153658390045166
SYYIWZAHAGPYHK-UHFFFAOYSA-N,SYYIWZAHAGPYHK,Cc1cccc(NC(=S)N(c2ccccc2)C(C)C)c1C,geom_drugs,True,batch5,-4.614133834838867,0.2424310594797134,3.755516767501831,3.616837501525879,0.7805421352386475,1.0454766750335691,1.0,0.8973469734191895,0.5714285969734192,1.0,2.088740348815918,0.0,0.0,4.412491798400879,0.3927708864212036,0.0,0.3204022049903869,0.0,0.0,13.0,17.0,2.0,2.0,0.0,0.3817327320575714,-4.614133834838867
SZFYKLJMOLVNCV-XYOKQWHBSA-N,SZFYKLJMOLVNCV,O=S(=O)(/N=C/c1ccccc1O)c1cccs1,geom_drugs,True,batch5,-6.442750930786133,0.365704208612442,1.629570245742798,3.07724928855896,2.8020458221435547,0.7569319009780884,1.0,0.7198113203048706,0.7647058963775635,0.0,2.1352639198303223,0.0,0.0,5.963356971740723,0.0300736594945192,0.0,0.7546383738517761,0.0,0.0,5.0,13.0,3.0,0.0,0.0841249972581863,0.1913413554430008,-6.442750930786133
SZPMPAVNLSACGC-UHFFFAOYSA-N,SZPMPAVNLSACGC,CC(C)(C)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2,geom_drugs,True,batch5,-5.157637596130371,0.2079754769802093,3.992621660232544,4.711594104766846,1.778783082962036,0.9893046617507936,0.8443340063095093,0.5463443398475647,0.4761904776096344,1.0,1.919076919555664,0.0,0.0,5.761482238769531,0.2204874604940414,0.0,0.6933856010437012,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.1324554979801178,-5.157637596130371
SZVLOIZHANQTKJ-CXUHLZMHSA-N,SZVLOIZHANQTKJ,O/N=C/c1ccc(OCc2ccccc2)c(Br)c1,geom_drugs,True,batch5,-5.910275459289551,0.3100467920303345,1.2126333713531494,1.3285555839538574,2.7296297550201416,0.8373333215713501,1.0,1.0,0.8888888955116272,0.0,2.137378931045532,0.0,0.006319859996438,6.734432697296143,0.4502529501914978,0.1435596197843551,0.1869380623102188,0.0,0.0,2.0,24.0,1.0,1.0,0.0,0.2595216631889343,-5.910275459289551
TUABJPJIDAZZAO-UHFFFAOYSA-N,TUABJPJIDAZZAO,N#CC1=C(N)SC2(CCCCC2)SC1c1ccccc1,geom_drugs,True,batch5,-5.834273815155029,0.2480666041374206,3.736405849456787,4.2653961181640625,1.3203556537628174,0.9801003336906432,1.0,1.0,0.6000000238418579,1.0,1.7709215879440308,0.0,0.0,6.84919548034668,0.0,0.0,0.1733292788267135,0.0,0.0,5.0,21.0,0.0,1.0,0.0,0.1966782957315445,-5.834273815155029
TUMVEOLIFVAYCP-UHFFFAOYSA-O,TUMVEOLIFVAYCP,COc1ccc(OCC#CC[NH+]2CCCCCC2)cc1,geom_drugs,True,batch5,-5.206425666809082,0.2542391121387481,2.3658745288848877,3.953828811645508,2.3690953254699707,0.9979068040847778,1.0,1.0,0.699999988079071,1.0,2.097179651260376,0.0,0.0184666067361831,5.464972972869873,0.2056734412908554,0.1331713497638702,1.0,0.0,0.0,5.0,20.0,3.0,3.0,0.0,0.1614325642585754,-5.206425666809082
TVCXVUDKLSSREJ-UHFFFAOYSA-N,TVCXVUDKLSSREJ,CCCNC(=O)C12CCC(C)(C(=O)O1)C2(C)C,geom_drugs,True,batch5,-5.944485664367676,0.3105706572532654,1.5280888080596924,2.8971471786499023,2.623296022415161,0.8437275886535645,1.0,1.0,0.8823529481887817,0.0,2.1336491107940674,0.0,0.0158829409629106,2.1540040969848633,0.0986591875553131,0.041759192943573,0.6495139002799988,0.0,0.0,11.0,24.0,4.0,2.0,0.0,0.1805973500013351,-5.944485664367676
TVESFBSQUIPNGR-UHFFFAOYSA-N,TVESFBSQUIPNGR,CN(C)NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,geom_drugs,True,batch5,-6.506004333496094,0.3191599547863006,1.647687554359436,1.3740549087524414,2.3635776042938232,0.8295627236366272,1.0,1.0,0.8823529481887817,0.0,2.150475263595581,0.0,0.0158981569111347,1.3190768957138062,0.6779499053955078,0.0385004952549934,1.0,0.0,0.0,13.0,23.0,5.0,1.0,0.0,0.158286765217781,-6.506004333496094
TVEWWDBZDFOADQ-UHFFFAOYSA-N,TVEWWDBZDFOADQ,Cc1ccsc1C1NC(=O)c2c(sc3c2CCCC3)N1,geom_drugs,True,batch5,-6.854202747344971,0.2683503925800323,1.0863797664642334,2.6157820224761963,2.868963718414306,0.9278566241264344,1.0,1.0,0.8999999761581421,0.0,2.23549485206604,0.0,0.0,2.501044511795044,0.0,0.0,0.6363924145698547,0.0,0.0,5.0,21.0,3.0,1.0,0.0,0.1721930056810379,-6.854202747344971
TVFYMBNKTIXCGE-UHFFFAOYSA-N,TVFYMBNKTIXCGE,O=C(CSc1ccccc1)Nc1ccncc1,geom_drugs,True,batch5,-5.7426981925964355,0.3467592298984527,1.8417630195617676,1.0139092206954956,2.0090222358703613,0.780759871006012,1.0,0.8973469734191895,0.7058823704719543,0.0,2.3902595043182373,0.0,0.0,1.5805435180664062,0.7481560707092285,0.0,1.0,1.0,0.9392663836479188,7.0,18.0,2.0,1.0,0.0,0.1588318943977356,-5.7426981925964355
TVPBRXOVHXSBJY-UHFFFAOYSA-N,TVPBRXOVHXSBJY,CSc1ccccc1C(=O)Nc1ccc(C)c(C)c1,geom_drugs,True,batch5,-5.395193576812744,0.2623224854469299,3.0338687896728516,3.183941602706909,1.2810684442520142,0.9141218662261964,1.0,1.0,0.6842105388641357,1.0,1.8961753845214844,0.0,0.0,4.097685813903809,0.4070940017700195,0.0,0.3793162703514099,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1529233157634735,-5.395193576812744
TVQZGPYLSRVVJF-UHFFFAOYSA-N,TVQZGPYLSRVVJF,Cn1ncc(Cl)c1C(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,-5.781472206115723,0.2981384396553039,2.442560911178589,3.9365463256835938,2.5874032974243164,0.8531612753868103,1.0,0.9711086750030518,0.6315789222717285,0.0,2.128939628601074,0.0,0.0,4.593773365020752,0.2694157063961029,0.0,0.5783060193061829,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.1327342987060547,-5.781472206115723
TVWTWPJDLJNYRB-UHFFFAOYSA-N,TVWTWPJDLJNYRB,O=C(Nc1ccccc1)c1c2c(nc3ccccc13)CCCC2,geom_drugs,True,batch5,-4.9207377433776855,0.1987072080373764,4.648819446563721,5.669131755828857,2.06469464302063,1.0088602304458618,0.8153408765792847,0.6719930768013,0.3913043439388275,1.0,2.012742280960083,0.0,0.0,4.67309045791626,0.2383374124765396,0.0,0.5410294532775879,0.0,0.0,2.0,13.0,2.0,0.0,0.0,0.1256888061761856,-4.9207377433776855
TVYLLZQTGLZFBW-GOEBONIOSA-N,TVYLLZQTGLZFBW,COc1cccc([C@]2(O)CCCC[C@H]2CN(C)C)c1,geom_drugs,True,batch5,-6.3872833251953125,0.2836887538433075,3.118960380554199,2.3102540969848633,1.5061652660369873,0.9667383432388306,1.0,1.0,0.6315789222717285,2.0,1.8352590799331665,0.0,0.0969320237636566,4.442991733551025,0.8171308040618896,0.142631858587265,0.2332718670368194,0.0,0.0,6.0,21.0,2.0,3.0,0.0,0.1650591492652893,-6.3872833251953125
TVYLLZQTGLZFBW-UHFFFAOYSA-O,TVYLLZQTGLZFBW,COc1cccc(C2(O)CCCCC2C[NH+](C)C)c1,geom_drugs,True,batch5,-6.250868797302246,0.249396875500679,3.2677340507507324,4.128184795379639,1.8233115673065183,0.9713835120201112,1.0,1.0,0.6315789222717285,1.0,1.862849235534668,0.0,0.0001472358126193,8.148027420043945,0.0,0.1340444833040237,0.4525635838508606,0.0,0.0,6.0,22.0,1.0,2.0,0.0,0.1628762781620025,-6.250868797302246
TWNKWCMQNGBLSP-UHFFFAOYSA-N,TWNKWCMQNGBLSP,O=C(NCC1CCCO1)c1cnc(Cl)c(Cl)c1,geom_drugs,True,batch5,-5.417355060577393,0.3293943405151367,1.939005136489868,3.38154673576355,2.334681987762451,0.8038996458053589,1.0,1.0,0.8823529481887817,0.0,2.400970935821533,0.0,0.0,2.9791629314422607,0.0,0.0,0.4094365239143371,0.0,0.0,8.0,22.0,4.0,2.0,0.0,0.1636353284120559,-5.417355060577393
TWRURVQCRZRFHZ-UHFFFAOYSA-N,TWRURVQCRZRFHZ,CC(C)(C)c1ccc(C(=O)Nc2ccc(F)cc2)s1,geom_drugs,True,batch5,-5.321285247802734,0.2787123024463653,1.1094766855239868,2.597635507583618,3.073291301727295,0.8955411911010742,1.0,1.0,0.7894737124443054,0.0,2.339972734451294,0.0,0.0,2.1681950092315674,0.038234457373619,0.0,0.6702026724815369,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.1439810544252395,-5.321285247802734
TXZVRHZXENRQSX-UHFFFAOYSA-N,TXZVRHZXENRQSX,CCc1nc2c(c(=O)[nH]1)C(CC)(CC)Cc1ccccc1-2,geom_drugs,True,batch5,-4.10242223739624,0.1927476674318313,4.90606164932251,3.8885960578918457,1.1434364318847656,0.9943799376487732,0.7457547783851624,0.7457547783851624,0.380952388048172,0.0,2.2343835830688477,0.0,0.0,6.16311502456665,0.647350549697876,0.0,0.2449955940246582,0.0,0.0,4.0,14.0,0.0,0.0,0.0,0.1167783290147781,-4.10242223739624
TYCLWAZPQAEZEO-UHFFFAOYSA-N,TYCLWAZPQAEZEO,Fc1ccccc1C1c2cccn2CCN1C(=S)Nc1cccc(Br)c1,geom_drugs,True,batch5,-4.364965915679932,0.2211062610149383,4.919548511505127,5.953083515167236,1.8284549713134768,1.1849461793899536,0.9240260720252992,0.7490277290344238,0.3846153914928436,1.0,2.0537660121917725,0.0,0.0,5.307279586791992,0.1243939325213432,0.0,0.6653372645378113,0.0,0.0,3.0,13.0,1.0,0.0,0.0,0.259215772151947,-4.364965915679932
TYXPYEUTRWRSBP-UHFFFAOYSA-N,TYXPYEUTRWRSBP,CN(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1,geom_drugs,True,batch5,-5.895460605621338,0.3015525341033935,2.283926010131836,3.62876296043396,2.489800453186035,0.8469964265823364,1.0,1.0,0.6666666865348816,0.0,2.447352409362793,0.0,0.0,5.862403392791748,0.2888913750648498,0.0,0.6554045081138611,0.0,0.0,4.0,20.0,0.0,0.0,0.0,0.3195671439170837,-5.895460605621338
TZDKNVWAMSXZSM-UHFFFAOYSA-N,TZDKNVWAMSXZSM,Cc1c(C)n(C(=O)CN2CCC(C)CC2)c2ccccc12,geom_drugs,True,batch5,-3.881498098373413,0.2788864970207214,3.600015640258789,4.216747283935547,1.6714354753494265,1.0188387632369995,1.0,0.9792460799217224,0.523809552192688,0.0,2.34599232673645,0.0,0.0551809817552566,2.4791131019592285,0.0,0.1256732195615768,1.0,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.1773164868354797,-3.881498098373413
TZGGHJKGKRMQKD-UHFFFAOYSA-N,TZGGHJKGKRMQKD,Cc1cc(C)c2c(SC(C)C)nc(N)nc2n1,geom_drugs,True,batch5,-4.205575466156006,0.2225862741470337,5.259180068969727,5.159955978393555,0.5312615036964417,0.8178351521492004,0.6516496539115906,0.5025947690010071,0.3529411852359772,1.0,1.938414454460144,0.0,0.0,5.942089557647705,0.3239196538925171,0.0,0.6573626399040222,0.0,0.0,0.0,12.0,1.0,1.0,0.0195416659116745,0.6011732220649719,-4.205575466156006
TZKVMPCCMASBBJ-UHFFFAOYSA-N,TZKVMPCCMASBBJ,CN1CCc2nc(N)c(C#N)c(-c3ccccc3)c2C1,geom_drugs,True,batch5,-3.865347862243652,0.1727098226547241,5.666590690612793,4.776456356048584,1.51808500289917,0.8936200737953186,0.5722878575325012,0.5722878575325012,0.3000000119209289,0.0,2.1492626667022705,0.0,0.0004315787518862,7.71352481842041,0.2386760711669922,0.1405858546495437,0.4641418159008026,0.0,0.0,3.0,11.0,0.0,0.0,0.0,0.1672914028167724,-3.865347862243652
TZLMKXWUDRPEEW-UHFFFAOYSA-N,TZLMKXWUDRPEEW,CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C,geom_drugs,True,batch5,-3.868866682052612,0.2657388150691986,4.490819454193115,5.120753288269043,1.6010390520095823,0.8182365298271179,0.7853418588638306,0.4985260963439941,0.4736842215061188,0.0,2.1013102531433105,0.0,0.0,7.918722629547119,0.1840447187423706,0.0,0.5227186679840088,0.0,0.0,1.0,10.0,3.0,0.0,0.0648000016808509,0.2108182907104492,-3.868866682052612
TZPYYMWCDIMGQU-UHFFFAOYSA-N,TZPYYMWCDIMGQU,CNC(=S)N(Cc1ccc(Cl)cc1)Cc1cccs1,geom_drugs,True,batch5,-5.135027885437012,0.2392908036708831,3.984217166900635,4.573092937469482,1.47973370552063,0.9526308178901672,0.946696639060974,0.7976417541503906,0.5263158082962036,1.0,1.9073007106781008,0.0,0.0,5.583852767944336,0.2532664537429809,0.0,0.4501855373382568,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1792259663343429,-5.135027885437012
TZRDBHMKTWECOV-UHFFFAOYSA-O,TZRDBHMKTWECOV,C[NH+]1CCCCC1c1ccc(-c2cccnc2)nc1,geom_drugs,True,batch5,-6.274724960327148,0.2842466533184051,0.9173603057861328,2.503969430923462,2.9733073711395264,0.9036272168159484,1.0,1.0,0.8421052694320679,0.0,2.219852924346924,0.0,0.0188111830502748,5.473122596740723,0.0,0.136916384100914,0.9948388934135436,0.0,0.0,2.0,22.0,3.0,0.0,0.0,0.1241611763834953,-6.274724960327148
TZUJMMJCXKXHNA-LRAJWGHMSA-N,TZUJMMJCXKXHNA,CC(C)c1ccc2[nH]c3c(c2c1)[C@@H]1CCN2C(=O)CCC[C@H](C3)[C@H]12,geom_drugs,True,batch5,-6.571659088134766,0.2405072301626205,3.707619667053222,4.631229400634766,1.9471228122711184,1.1186236143112185,1.0,1.0,0.5833333134651184,1.0,1.8223826885223389,0.0,0.0,2.590718984603882,0.0,0.0,0.7104712724685669,0.0,0.0,8.0,27.0,2.0,2.0,0.0,0.2360133528709411,-6.571659088134766
UAKWLVYMKBWHMX-PTNGSMBKSA-N,UAKWLVYMKBWHMX,CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch5,-7.177753448486328,0.2690817415714264,1.346199870109558,1.4976571798324585,2.857923984527588,0.8945662975311279,1.0,1.0,0.8500000238418579,1.0,1.932175040245056,0.0,0.0,2.133112907409668,0.6219797730445862,0.0,1.0,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.1961957663297653,-7.177753448486328
UAPRLALETZHNAT-UHFFFAOYSA-N,UAPRLALETZHNAT,O=C1C=C(NCc2ccco2)C2(CCCCC2)O1,geom_drugs,True,batch5,-4.799572467803955,0.2767117619514465,4.020628452301025,3.673393964767456,2.689453125,0.8233692049980164,0.8153408765792847,0.6719930768013,0.5,0.0,2.136749744415283,0.0,0.0152941662818193,5.317282676696777,0.7178168296813965,0.0469082258641719,0.3125483691692352,0.0,0.0,6.0,13.0,2.0,2.0,0.0,0.15281742811203,-4.799572467803955
UASBLJPNDHSAGS-UHFFFAOYSA-N,UASBLJPNDHSAGS,COc1ccc(NC(=O)C(=S)N2CCCC2)cc1,geom_drugs,True,batch5,-5.086506366729736,0.2795840501785278,3.2261509895324707,4.170647621154785,3.017094850540161,0.8555698990821838,0.9709548354148864,0.7716982960700989,0.6111111044883728,1.0,1.8370695114135744,0.0,0.0,5.067533016204834,0.2364144325256347,0.0,0.6054982542991638,0.0,0.0,2.0,14.0,3.0,2.0,0.0,0.1570139229297638,-5.086506366729736
UBEQJTYGPIBSTN-UHFFFAOYSA-N,UBEQJTYGPIBSTN,O=C1C(C=Nc2ccc(F)cc2)=C(O)c2ccccc21,geom_drugs,True,batch5,-7.130568504333496,0.319596529006958,1.5535169839859009,1.3360159397125244,2.2015726566314697,0.8179498314857483,1.0,1.0,0.75,0.0,2.3198201656341553,0.0,0.0,3.103029251098633,0.0,0.0,0.2232306152582168,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.1617781668901443,-7.130568504333496
UBFYIRDVECNNPV-UHFFFAOYSA-N,UBFYIRDVECNNPV,CC(CC(=O)NC1CCCC1)c1ccccc1,geom_drugs,True,batch5,-5.698803424835205,0.2861620485782623,3.341351270675659,4.734090328216553,2.2506184577941895,0.8568602204322815,1.0,1.0,0.6470588445663452,1.0,1.913941025733948,0.0,0.0,5.023867130279541,0.278393805027008,0.0,0.4940685629844665,0.0,0.0,2.0,20.0,1.0,0.0,0.0,0.1363136321306228,-5.698803424835205
UBHDARDJLDXEGF-UHFFFAOYSA-N,UBHDARDJLDXEGF,O=C(CN1CCOCC1)Nc1ccc(Cl)cc1,geom_drugs,True,batch5,-5.320263862609863,0.3276701271533966,0.2579149007797241,1.9341832399368288,3.326519250869751,0.8063082695007324,1.0,1.0,0.9411764740943908,0.0,2.322939157485962,0.0,0.0,1.5483144521713257,0.5180539488792419,0.0,0.9672207236289978,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.1792307645082473,-5.320263862609863
UBJKLYLHZUKZEO-UHFFFAOYSA-N,UBJKLYLHZUKZEO,CC(C)CC(=O)Nc1ccccc1N1CCCC1,geom_drugs,True,batch5,-4.183040618896484,0.2762667536735534,3.7082712650299072,4.158382415771484,1.2721961736679075,0.8973190188407898,0.9928765296936036,0.8495286703109741,0.5555555820465088,0.0,2.303840398788452,0.0,0.0,3.061476469039917,0.5379359722137451,0.0,1.0,0.0,0.0,7.0,17.0,2.0,2.0,0.0,0.1427062153816223,-4.183040618896484
UBTMNZQLYVCKMU-UHFFFAOYSA-O,UBTMNZQLYVCKMU,C[NH+]1CCCC(OC(=O)c2ccc(C#N)cc2)C1,geom_drugs,True,batch5,-6.283801078796387,0.332346647977829,0.2668310105800628,1.612701416015625,3.172433614730835,0.8430107235908508,1.0,1.0,0.8888888955116272,0.0,2.4087648391723633,0.0,0.063349962234497,2.1314339637756348,0.5842117071151733,0.0842789933085441,0.9354607462882996,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1678277850151062,-6.283801078796387
UBWFVSANLCYINB-UHFFFAOYSA-N,UBWFVSANLCYINB,O=C(NC1CCCCC1)c1cc(F)cc2c1OCOC2,geom_drugs,True,batch5,-5.026601314544678,0.2795208692550659,3.1476845741271973,4.286707878112793,2.1795425415039062,0.8934193253517151,1.0,1.0,0.6499999761581421,0.0,2.3452515602111816,0.0,0.0,3.7958950996398926,0.2903285324573517,0.0,0.4952598810195923,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1339609622955322,-5.026601314544678
UCAMRXWILQKOIT-UHFFFAOYSA-N,UCAMRXWILQKOIT,Cc1cc(S(=O)(=O)NCC2CC2)c(Cl)cc1Cl,geom_drugs,True,batch5,-4.841878414154053,0.3017312288284302,0.8611934781074524,1.4833064079284668,2.8873274326324463,0.8466809988021851,1.0,1.0,0.8823529481887817,0.0,2.32594633102417,0.0,0.0,1.3326842784881592,0.6425514221191406,0.0,1.0,0.0,0.0,3.0,19.0,3.0,0.0,0.0,0.2473147958517074,-4.841878414154053
UCEYPXUDZFDONN-UHFFFAOYSA-N,UCEYPXUDZFDONN,CC12CCC(C(=O)NC3CCCC3)(CC1=O)C2(C)C,geom_drugs,True,batch5,-5.992893695831299,0.2625939846038818,1.4331263303756714,2.6358084678649902,2.934699296951294,0.9527454972267152,1.0,1.0,0.8421052694320679,0.0,2.480417013168335,0.0,0.0,3.0277099609375,0.5560903549194336,0.0,1.0,0.0,0.0,10.0,30.0,3.0,1.0,0.0,0.1361475437879562,-5.992893695831299
UCFYXGWJPIGLIA-UHFFFAOYSA-N,UCFYXGWJPIGLIA,O=C(c1cc2ccccc2cc1O)N1CCCC(C(F)(F)F)C1,geom_drugs,True,batch5,-6.414758205413818,0.2617081701755523,0.3761389553546905,1.893864631652832,3.2713782787323,0.9722723960876464,1.0,1.0,0.695652186870575,0.0,2.2978451251983643,0.0,0.0055857971310615,4.795173645019531,0.4436662197113037,0.0105525963008403,0.3617538213729858,1.0,0.9389887452125548,7.0,25.0,3.0,2.0,0.0,0.1562144607305526,-6.414758205413818
UCIBMSAANIUDJP-UHFFFAOYSA-N,UCIBMSAANIUDJP,O=C(NC1CCCc2ccccc21)c1ccc(Br)cc1,geom_drugs,True,batch5,-5.058532238006592,0.2548876702785492,3.0826761722564697,4.058963298797607,2.044965982437134,0.9419068098068236,1.0,0.896551251411438,0.6000000238418579,1.0,2.072673082351685,0.0,0.0,3.675812959671021,0.3384651839733124,0.0,0.801051676273346,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.1508902460336685,-5.058532238006592
UDHJTGGOIVVLSX-UHFFFAOYSA-O,UDHJTGGOIVVLSX,CC(C)(C)[NH2+]Cc1cc(Cl)ccc1OCc1cccs1,geom_drugs,True,batch5,-5.178744792938232,0.2776324152946472,3.6071019172668457,2.6429083347320557,1.231334209442139,1.0212472677230835,0.988927960395813,0.8454599976539612,0.550000011920929,1.0,2.044955015182495,0.0,0.0811636820435524,4.512087821960449,0.7321537137031555,0.1248186156153678,0.4958838820457458,0.0,0.0,6.0,15.0,1.0,2.0,0.0,0.1274421662092209,-5.178744792938232
UDJWMOZVZIAVLX-UHFFFAOYSA-N,UDJWMOZVZIAVLX,CC(NC(=O)C1CCCC1)c1ccc(Br)cc1,geom_drugs,True,batch5,-5.590854167938232,0.2910450398921966,2.4123189449310303,3.157919645309448,1.70412278175354,0.866953432559967,1.0,1.0,0.7647058963775635,0.0,2.2238621711730957,0.0,0.0,2.2744624614715576,0.0,0.0,0.7193301320075989,0.0,0.0,8.0,25.0,2.0,1.0,0.0,0.1365136057138443,-5.590854167938232
UDNIJWFHFFDQNU-UHFFFAOYSA-N,UDNIJWFHFFDQNU,CN=c1sc(C(=O)Nc2ccccc2)c(C)n1C,geom_drugs,True,batch5,-6.134381294250488,0.3423848748207092,1.3655554056167605,1.4717336893081665,2.9421229362487793,0.8420358300209045,1.0,0.8973469734191895,0.7777777910232544,1.0,2.089613914489746,0.0,0.1066154837608337,3.5199129581451416,0.4626197814941406,0.1093785539269447,1.0,0.0,0.0,5.0,17.0,4.0,1.0,0.0,0.17098069190979,-6.134381294250488
UDOBKOKKWOJYNO-UHFFFAOYSA-N,UDOBKOKKWOJYNO,Clc1ccccc1CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch5,-6.066582202911377,0.3194640278816223,1.881090521812439,1.9156677722930908,2.86505389213562,0.96378493309021,1.0,1.0,0.699999988079071,0.0,2.317506790161133,0.0,0.13088920712471,3.217594861984253,0.3816491365432739,0.1308993399143219,0.1986933201551437,0.0,0.0,7.0,27.0,2.0,2.0,0.0,0.1538440585136413,-6.066582202911377
UDRBBDNKWHCUFR-UHFFFAOYSA-O,UDRBBDNKWHCUFR,CC1(C)N=C(N)N=C(N)[NH+]1c1ccc(F)cc1F,geom_drugs,True,batch5,-6.2395195960998535,0.3675177097320556,0.6878237724304199,1.4882687330245972,3.218585968017578,0.7803584337234497,1.0,1.0,0.9444444179534912,0.0,2.3627283573150635,0.0,0.0454361476004123,3.2687318325042725,0.0,0.0454898402094841,0.1896762102842331,1.0,0.2811172604560852,8.0,20.0,5.0,1.0,0.3533333241939544,0.1470242142677307,-6.2395195960998535
UDSAFKFYWGEVMV-UHFFFAOYSA-N,UDSAFKFYWGEVMV,OCCN(CCO)c1ccc2ccccc2c1,geom_drugs,True,batch5,-7.0407586097717285,0.3136317431926727,1.150794506072998,2.593198299407959,2.9056432247161865,0.7980788350105286,1.0,1.0,0.8235294222831726,2.0,1.7464148998260498,0.0,0.0,6.370175361633301,0.0883227586746215,0.0,0.6966784596443176,0.0,0.0,4.0,26.0,1.0,2.0,0.0,0.2069156020879745,-7.0407586097717285
UDSHKSDEWPKREU-UHFFFAOYSA-N,UDSHKSDEWPKREU,O=C(NCc1ccccn1)c1ccc(=O)oc1,geom_drugs,True,batch5,-5.992845058441162,0.4087457358837127,1.5630663633346558,1.2086261510849,2.595899820327759,0.7183656096458435,1.0,0.94516521692276,0.8235294222831726,0.0,2.428943157196045,0.0,0.0272291842848062,4.703305721282959,0.7936882376670837,0.0479074716567993,0.7939990758895874,0.0,0.0,7.0,18.0,4.0,2.0,0.1626666635274887,0.1692582666873932,-5.992845058441162
UEDWORAJCPDNFF-UHFFFAOYSA-N,UEDWORAJCPDNFF,CCc1ccccc1NC(=O)Nc1ccon1,geom_drugs,True,batch5,-5.728160381317139,0.3781646192073822,0.8920204639434814,2.2013771533966064,2.998936176300049,0.7523440718650818,1.0,1.0,0.8823529481887817,0.0,2.1917920112609863,0.0,0.0194533616304397,2.6744635105133057,0.0,0.0416880398988723,0.7171499133110046,0.0,0.0,5.0,21.0,4.0,1.0,0.0954666659235954,0.2060166001319885,-5.728160381317139
UEFNQWNUXWBVSN-UHFFFAOYSA-O,UEFNQWNUXWBVSN,CC(C(=O)C12CC3CC(CC(C3)C1)C2)[NH+]1CCOCC1,geom_drugs,True,batch5,-5.693702220916748,0.252978652715683,2.2732677459716797,3.6304821968078618,2.904789686203003,1.003813624382019,1.0,1.0,0.75,1.0,2.024746894836426,0.0,0.0169817507266998,5.416191577911377,0.0,0.1159504130482673,0.2671396434307098,0.0,0.0,10.0,32.0,2.0,0.0,0.0,0.2179050594568252,-5.693702220916748
UENKUMZAMCXZRE-UHFFFAOYSA-N,UENKUMZAMCXZRE,NC(=O)C1CCCN(Cc2ccc(Cl)cc2)C1,geom_drugs,True,batch5,-6.863331317901611,0.3190510272979736,1.3539403676986694,1.4366223812103271,3.1246678829193115,0.8319140076637268,1.0,1.0,0.8235294222831726,1.0,1.7356926202774048,0.0,0.0411610677838325,0.9672980308532716,0.8719169497489929,0.1431270092725753,1.0,0.0,0.0,8.0,28.0,1.0,2.0,0.0,0.1266572773456573,-6.863331317901611
UENRIPSOQAGGJQ-XQRVVYSFSA-N,UENRIPSOQAGGJQ,Cc1ccc(NC(=O)C2C3/C=C\CCCCC32)cc1,geom_drugs,True,batch5,-5.863328456878662,0.2597557306289673,3.5380239486694336,4.2792181968688965,2.108651876449585,0.9227526783943176,1.0,1.0,0.6315789222717285,1.0,1.9014617204666135,0.0,0.0,4.366818428039551,0.2950824797153473,0.0,0.928256332874298,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.1615376025438308,-5.863328456878662
UEULPQSWNYNREC-UHFFFAOYSA-N,UEULPQSWNYNREC,Cc1nc2ccc(NC(=O)N3CCCCC3)cc2s1,geom_drugs,True,batch5,-5.135173320770264,0.2567980587482452,3.9351048469543457,4.871401309967041,2.2401680946350098,0.8855913877487183,0.8948096632957458,0.7457547783851624,0.5263158082962036,0.0,2.1652557849884033,0.0,0.0009922251338139,6.713930606842041,0.1128961518406868,0.0434786081314086,0.73534095287323,0.0,0.0,1.0,14.0,1.0,0.0,0.0,0.1415526866912841,-5.135173320770264
UEYSWAFCUZSWKT-UHFFFAOYSA-N,UEYSWAFCUZSWKT,Cc1ccc(C(=O)NC2CC3CCC(C2)N3)cc1,geom_drugs,True,batch5,-6.169772624969482,0.3435975313186645,0.2894497513771057,2.003445863723755,3.302417993545532,0.8596702218055725,1.0,1.0,0.8888888955116272,1.0,2.0480263233184814,0.0,0.1308904141187667,3.948805093765259,0.6305155754089355,0.1505865156650543,1.0,0.0,0.0,1.0,25.0,3.0,2.0,0.0,0.1428682506084442,-6.169772624969482
UFBTYTGRUBUUIL-KPKJPENVSA-N,UFBTYTGRUBUUIL,O=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S1,geom_drugs,True,batch5,-4.978652477264404,0.3080591559410095,0.7901430726051331,1.098786234855652,2.7794365882873535,0.8202437162399292,1.0,1.0,0.800000011920929,1.0,1.9765887260437012,0.0,0.0,5.449491024017334,0.1469777226448059,0.0,0.6971334218978882,0.0,0.0,8.0,17.0,3.0,1.0,0.0,0.3040775656700134,-4.978652477264404
UFFIYCVVTWWGGH-UHFFFAOYSA-N,UFFIYCVVTWWGGH,CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,geom_drugs,True,batch5,-7.418079376220703,0.4003257751464844,0.5460933446884155,2.152880907058716,3.043487310409546,0.793892502784729,1.0,1.0,0.9411764740943908,0.0,2.3691534996032715,0.0,0.1413068026304245,3.010836601257324,0.7798435091972351,0.1425765603780746,1.0,0.0,0.0,7.0,25.0,4.0,2.0,0.0,0.1489209830760955,-7.418079376220703
UFFZQDPZWYJGEY-UHFFFAOYSA-O,UFFZQDPZWYJGEY,O=C(C1CCC[NH+](Cc2ccccc2F)C1)N1CCc2ccccc2C1,geom_drugs,True,batch5,-6.157312393188477,0.2731069028377533,4.106044769287109,2.947934865951538,2.3377432823181152,1.2032687664031982,1.0,1.0,0.5384615659713745,0.0,2.3184828758239746,0.0,0.0512120760977268,1.2043448686599731,0.8784735202789307,0.1386059671640396,1.0,0.0,0.0,12.0,26.0,1.0,2.0,0.0,0.1639137417078018,-6.157312393188477
UFLGIAIHIAPJJC-UHFFFAOYSA-O,UFLGIAIHIAPJJC,CN(C)CC[NH+](Cc1ccccc1)c1ccccn1,geom_drugs,True,batch5,-5.1381072998046875,0.313141405582428,3.228068590164185,4.21243143081665,2.127410650253296,0.939068078994751,1.0,0.9970521926879884,0.5789473652839661,1.0,1.958203077316284,0.0,0.1280005425214767,3.586364507675171,0.7273989915847778,0.132867693901062,1.0,1.0,0.2506492435932159,10.0,20.0,1.0,2.0,0.0,0.1744223088026046,-5.1381072998046875
UFMIKSMQGYGFRN-UHFFFAOYSA-N,UFMIKSMQGYGFRN,CCc1sc(C(=O)Nc2ccc(F)cc2C)cc1C,geom_drugs,True,batch5,-5.998074531555176,0.2800766229629516,0.7712377309799194,1.4111241102218628,3.128739595413208,0.8919856548309326,1.0,1.0,0.8421052694320679,0.0,2.41332483291626,0.0,0.0,1.4505257606506348,0.5925646424293518,0.0,0.7009376883506775,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1771912276744842,-5.998074531555176
UFPZQXYXHNHICV-UHFFFAOYSA-N,UFPZQXYXHNHICV,Cc1ccc(C(C)NC(=S)NC2CCCCC2)cc1C,geom_drugs,True,batch5,-6.027879238128662,0.2321835458278656,4.021840572357178,2.7853078842163086,0.2218028753995895,1.0508674383163452,1.0,1.0,0.550000011920929,2.0,2.0544376373291016,0.0,0.0,4.648880481719971,0.5948014259338379,0.0,0.6698979139328003,1.0,0.7148305773735046,16.0,22.0,1.0,2.0,0.0,0.178319439291954,-6.027879238128662
UFVYLJFBEGCJRG-UHFFFAOYSA-N,UFVYLJFBEGCJRG,C=CCNC(=S)Nc1ccc(OC(F)F)c(Cl)c1,geom_drugs,True,batch5,-3.6206870079040527,0.3113543689250946,2.166684627532959,3.5655317306518555,2.803567886352539,0.833519697189331,1.0,0.8827687501907349,0.7222222089767456,0.0,2.3380839824676514,0.0,0.0040506147779524,1.595116138458252,0.805053174495697,0.0077120317146182,1.0,0.0,0.0,5.0,15.0,2.0,2.0,0.0,0.3026749789714813,-3.6206870079040527
UGGIVBOGGSJXOB-UHFFFAOYSA-O,UGGIVBOGGSJXOB,CC(C[NH+]1CCCC1)OC(=O)c1ccc(F)cc1,geom_drugs,True,batch5,-5.905248641967773,0.3210369050502777,0.8189806938171387,1.1989116668701172,2.6388134956359863,0.8513261675834656,1.0,1.0,0.7777777910232544,0.0,2.349424362182617,0.0,0.0486618764698505,1.6821410655975342,0.6759427189826965,0.086562767624855,1.0,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1492932587862014,-5.905248641967773
UGGQDMUIFKSRCV-UHFFFAOYSA-N,UGGQDMUIFKSRCV,CC1CCN(C(=S)NCCc2ccccc2)CC1,geom_drugs,True,batch5,-5.512805461883545,0.2670397460460663,0.3843495547771454,2.0075080394744873,3.3055477142333984,0.9329032301902772,1.0,1.0,0.9444444179534912,0.0,2.2734057903289795,0.0,0.0,2.4759862422943115,0.0,0.0,0.7756243944168091,0.0,0.0,6.0,27.0,2.0,2.0,0.0,0.1757739335298538,-5.512805461883545
UGJOWSJZCHAWAQ-UHFFFAOYSA-N,UGJOWSJZCHAWAQ,CCn1cc(C(C)(C)C)c(C#N)c1NC(C)=O,geom_drugs,True,batch5,-5.01484489440918,0.303257554769516,3.802717447280884,4.2159905433654785,1.5430424213409424,0.8440143465995789,1.0,0.7976417541503906,0.6470588445663452,0.0,2.224134683609009,0.0,0.0,2.0700855255126953,0.3382340669631958,0.0,0.7097394466400146,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.2242880463600158,-5.01484489440918
UGJYLIFFGBUAKC-UHFFFAOYSA-N,UGJYLIFFGBUAKC,Cc1ccc(NC(=S)NCCC2=CCCCC2)cc1,geom_drugs,True,batch5,-5.2535810470581055,0.2596576809883117,3.7213714122772217,5.161184310913086,2.658881425857544,0.9692903161048888,1.0,0.7716982960700989,0.5789473652839661,0.0,2.1010377407073975,0.0,0.0,4.657978057861328,0.2195907235145568,0.0,0.7575152516365051,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.1812571138143539,-5.2535810470581055
UGLIOSUKEZPTCF-UHFFFAOYSA-N,UGLIOSUKEZPTCF,Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,geom_drugs,True,batch5,-5.539017677307129,0.3579158782958984,1.0274741649627686,2.489492416381836,2.8970954418182373,0.7666236758232117,1.0,1.0,0.9411764740943908,0.0,2.316563129425049,0.0,0.0,1.702634572982788,0.4511124789714813,0.0,1.0,0.0,0.0,4.0,19.0,3.0,1.0,0.1523749977350235,0.2535227835178375,-5.539017677307129
UGVRODIUENQCNZ-UHFFFAOYSA-N,UGVRODIUENQCNZ,O=C(NN=C1CCCCCC1)c1cccnc1,geom_drugs,True,batch5,-5.370608806610107,0.3311150670051574,3.2652223110198975,3.4763617515563965,1.3260226249694824,0.8015196919441223,1.0,0.9751774072647096,0.7058823704719543,0.0,2.3394429683685303,0.0,0.0,4.580906391143799,0.4114372134208679,0.0,0.4416151344776153,0.0,0.0,9.0,21.0,3.0,0.0,0.0,0.1306299716234207,-5.370608806610107
UHARQVNAUNOBNF-UHFFFAOYSA-N,UHARQVNAUNOBNF,Cc1[nH]nc2c1C(c1ccco1)C(C#N)=C(N)O2,geom_drugs,True,batch5,-3.654846668243408,0.2539148926734924,4.950209617614746,3.762165546417236,0.550255537033081,0.7442293763160706,0.5517774224281311,0.3209904432296753,0.3888888955116272,1.0,2.008850336074829,0.0,0.0,4.535953998565674,0.7122023105621338,0.0,0.7441232204437256,0.0,0.0,4.0,5.0,3.0,3.0,0.340499997138977,0.1745977997779846,-3.654846668243408
UHXYJVWYBBHGJW-UHFFFAOYSA-N,UHXYJVWYBBHGJW,Cc1ccc(C(C)NC(=S)NC2CCCCC2)c(C)c1,geom_drugs,True,batch5,-5.943223476409912,0.2422690689563751,3.3526294231414795,3.308753967285156,1.481166124343872,1.0489462614059448,1.0,1.0,0.6499999761581421,1.0,1.916937470436096,0.0,0.0,4.482773303985596,0.4478025138378143,0.0,0.3344379365444183,0.0,0.0,11.0,24.0,2.0,2.0,0.0,0.1889155954122543,-5.943223476409912
UIGQYQRWMHDHDA-UHFFFAOYSA-N,UIGQYQRWMHDHDA,O=C(NCc1csc(-c2cccs2)n1)C1CC1,geom_drugs,True,batch5,-5.551745891571045,0.2843808531761169,3.37107515335083,2.463737726211548,2.581782579421997,0.802781343460083,0.8567202091217041,0.6201061010360718,0.5882353186607361,1.0,2.0693631172180176,0.0,0.0,5.60091495513916,0.6881967782974243,0.0,0.6942216753959656,0.0,0.0,1.0,10.0,1.0,1.0,0.0,0.1604847460985183,-5.551745891571045
UIHQGGFJFJXYTH-UHFFFAOYSA-N,UIHQGGFJFJXYTH,CN1C(=O)CSC1=NCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-6.019883632659912,0.2711256444454193,2.2524290084838867,3.4327025413513184,2.755152702331543,0.9284300804138184,1.0,1.0,0.7368420958518982,0.0,2.2050633430480957,0.0,0.0065068234689533,5.845045566558838,0.0629801601171493,0.0748185142874717,0.1281240582466125,0.0,0.0,10.0,29.0,1.0,0.0,0.0,0.161208763718605,-6.019883632659912
UILXWMNQUXJHST-UHFFFAOYSA-N,UILXWMNQUXJHST,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(F)cc2)c2ccccc21,geom_drugs,True,batch5,-3.7897422313690186,0.2265723049640655,4.69379997253418,5.884771347045898,2.273476839065552,1.0430967807769775,0.8960970640182495,0.6967204213142395,0.47826087474823,0.0,2.181220293045044,0.0,0.0,4.695130348205566,0.3517592251300812,0.0,0.823022723197937,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.2303110361099243,-3.7897422313690186
UIRZFLDAYHVJOK-UHFFFAOYSA-N,UIRZFLDAYHVJOK,O=C(CC(=O)c1ccccc1)Nc1ccccn1,geom_drugs,True,batch5,-5.632874488830566,0.3341405391693115,1.1259934902191162,2.4310555458068848,2.848609209060669,0.7841433882713318,1.0,0.9670400023460388,0.8333333134651184,1.0,2.0780398845672607,0.0,0.0,2.7131481170654297,0.7002725005149841,0.0,0.8236831426620483,0.0,0.0,8.0,17.0,4.0,1.0,0.0,0.2105273902416229,-5.632874488830566
UIVRWIVJQGBDSI-UHFFFAOYSA-N,UIVRWIVJQGBDSI,Cc1oncc1C(=O)Nc1cccc(C#N)c1,geom_drugs,True,batch5,-4.781452655792236,0.3605276048183441,3.481405258178711,4.244267463684082,2.157785415649414,0.7140071392059326,0.8428025841712952,0.6938678622245789,0.5882353186607361,0.0,2.203876495361328,0.0,0.0,5.348998546600342,0.2093562334775924,0.0,0.3788386285305023,0.0,0.0,2.0,11.0,2.0,1.0,0.1261333376169204,0.2401258200407028,-4.781452655792236
UIYPGZBBMBMCAU-UHFFFAOYSA-N,UIYPGZBBMBMCAU,Cc1cc(C(=O)Nc2ccc(C#N)cc2)on1,geom_drugs,True,batch5,-4.9636969566345215,0.3987575769424438,0.7037387490272522,1.1569973230361938,3.063124418258667,0.7154121994972229,1.0,0.86733478307724,0.8235294222831726,0.0,2.318117380142212,0.0,0.0,1.7735974788665771,0.3117364048957824,0.0,0.6861106753349304,0.0,0.0,4.0,15.0,4.0,1.0,0.2522666752338409,0.1476752012968063,-4.9636969566345215
UJAUANMAQHJFKP-UHFFFAOYSA-N,UJAUANMAQHJFKP,Cc1nc(C)c(C(=O)Nc2cccc(C)c2C)o1,geom_drugs,True,batch5,-5.388877868652344,0.3151890933513641,1.2672592401504517,2.6897566318511963,2.8559348583221436,0.8246021270751953,1.0,1.0,0.8888888955116272,0.0,2.185593843460083,0.0,0.0,3.48624038696289,0.3447721898555755,0.0,0.8121581673622131,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1831276714801788,-5.388877868652344
UJBPEWZROYJELR-UHFFFAOYSA-O,UJBPEWZROYJELR,CN1CC[NH+](CCCc2c3c(cc4c2CCC4)CCC3)CC1,geom_drugs,True,batch5,-4.452757358551025,0.2888224422931671,2.896547794342041,3.582183599472046,1.705910563468933,1.1245591640472412,1.0,1.0,0.6363636255264282,0.0,2.263301134109497,0.0,0.0852898359298706,1.8063185214996336,0.9429367780685424,0.1386069506406784,1.0,1.0,0.518412709236145,9.0,31.0,2.0,1.0,0.0,0.1059788540005683,-4.452757358551025
UJLZPCLUHVKGSK-UHFFFAOYSA-N,UJLZPCLUHVKGSK,CN(C)C(=S)SCC(=O)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-5.187407970428467,0.2719849050045013,2.375131130218506,3.80776572227478,2.4197540283203125,0.9152114987373352,1.0,0.7498234510421753,0.6666666865348816,0.0,2.384064197540283,0.0,0.0,3.151353359222412,0.5131990909576416,0.0,0.5514599084854126,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.1398899853229522,-5.187407970428467
UJQIICYQJSLJPC-UHFFFAOYSA-N,UJQIICYQJSLJPC,NC(=O)NC1CCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch5,-7.34171724319458,0.3103757798671722,2.18619155883789,3.37990140914917,2.263678789138794,0.8113834857940674,1.0,0.9192217588424684,0.7777777910232544,2.0,2.0341508388519287,0.0,0.013954984024167,1.1516886949539185,0.7877920866012573,0.0398344248533248,1.0,1.0,0.986412763595581,8.0,17.0,4.0,3.0,0.1818333268165588,0.912682831287384,-7.34171724319458
UJRWQUIYKYEMAE-UHFFFAOYSA-N,UJRWQUIYKYEMAE,Cc1ccc(NC(=O)C2OCCc3ccccc32)cc1C,geom_drugs,True,batch5,-5.596768856048584,0.260981947183609,2.5630366802215576,3.6186208724975586,3.003321886062622,0.9613763689994812,1.0,1.0,0.6666666865348816,0.0,2.123229503631592,0.0,0.0,3.165473222732544,0.0,0.0,0.617469310760498,0.0,0.0,10.0,21.0,3.0,2.0,0.0,0.1380406767129898,-5.596768856048584
UJSHJIOXUTUXNF-UHFFFAOYSA-N,UJSHJIOXUTUXNF,Cc1ccc2c(c1)CCCN2C(=O)NC1CCCCC1,geom_drugs,True,batch5,-5.055325984954834,0.2676446437835693,3.0659689903259277,3.953379869461059,1.9236292839050293,0.9749103784561156,1.0,1.0,0.6499999761581421,0.0,2.164533853530884,0.0,0.0196536239236593,3.737648487091065,0.0,0.0422530025243759,0.4408743381500244,0.0,0.0,7.0,23.0,3.0,1.0,0.0,0.1878831833600998,-5.055325984954834
UJVJNRLICRWZPA-UHFFFAOYSA-N,UJVJNRLICRWZPA,CN(C)CCn1c(=S)[nH]c2ccc(Cl)cc2c1=O,geom_drugs,True,batch5,-5.79642391204834,0.2987552881240845,1.767004132270813,2.937981128692627,2.999448537826538,0.8608171939849854,1.0,1.0,0.8333333134651184,0.0,2.1734976768493652,0.0,0.0103277051821351,6.428624629974365,0.3945312798023224,0.1398869603872299,0.8361889123916626,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1353234201669693,-5.79642391204834
UKBCDPWNBNVVCE-UHFFFAOYSA-N,UKBCDPWNBNVVCE,CC(=O)NC1C(=O)N(CC(C)C)c2ccccc21,geom_drugs,True,batch5,-5.468838691711426,0.2890289723873138,3.9688527584075928,4.645929336547852,1.775220513343811,0.8515268564224243,1.0,0.9232904314994812,0.6111111044883728,1.0,1.8547351360321045,0.0,0.0,4.0324249267578125,0.0,0.0,0.4872176051139831,0.0,0.0,7.0,18.0,2.0,2.0,0.0,0.4053786993026733,-5.468838691711426
UKPOEKIFKHNIOV-UHFFFAOYSA-N,UKPOEKIFKHNIOV,N#CC(c1ccc(O)cc1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch5,-4.665339946746826,0.2731274366378784,3.9441168308258057,4.944479465484619,2.221151351928711,0.871455192565918,0.9369208812713624,0.7935730814933777,0.523809552192688,0.0,2.2905983924865723,0.0,9.918944670062046e-06,8.212428092956543,0.0,0.0106009785085916,0.7039325833320618,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1769326478242874,-4.665339946746826
UKWAGVPNFORRSZ-UHFFFAOYSA-N,UKWAGVPNFORRSZ,COC(=O)c1oc2ccc(Br)cc2c1NC(C)=O,geom_drugs,True,batch5,-5.26016092300415,0.3326072990894317,3.091099739074707,2.517453908920288,2.1087393760681152,0.7964444160461426,0.9880121350288392,0.8446642756462097,0.6666666865348816,1.0,1.8743411302566528,0.0,0.0239233691245317,4.815737724304199,0.5030580163002014,0.0459478758275508,0.2497757077217102,0.0,0.0,1.0,13.0,2.0,3.0,0.056933332234621,0.1314855217933654,-5.26016092300415
UKYMTLSOXQIYEO-UHFFFAOYSA-N,UKYMTLSOXQIYEO,CN1CC2(C)CN(C(c3ccccc3)c3ccccc3)CC(C)(C1)C2O,geom_drugs,True,batch5,-4.889339447021484,0.2737438976764679,2.6919641494750977,1.8562968969345093,2.070608377456665,1.260301113128662,1.0,1.0,0.6153846383094788,1.0,2.0611371994018555,0.0,0.0749589204788208,1.9496619701385496,0.5521424412727356,0.1108055189251899,1.0,0.0,0.0,18.0,34.0,3.0,2.0,0.0,0.277221530675888,-4.889339447021484
ULGVBDCGDKSKFA-UHFFFAOYSA-N,ULGVBDCGDKSKFA,N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccsc1,geom_drugs,True,batch5,-5.451071739196777,0.2860562205314636,3.8366916179656982,3.055114507675171,2.0104451179504395,0.8381075263023376,0.9572774171829224,0.8454599976539612,0.5789473652839661,1.0,2.089491844177246,0.0,0.0,3.629605770111084,0.8415831327438354,0.0,0.7583805918693542,0.0,0.0,6.0,16.0,2.0,2.0,0.1342500001192093,0.5418793559074402,-5.451071739196777
ULHIMEHJZGFPKJ-UHFFFAOYSA-N,ULHIMEHJZGFPKJ,O=C(Nc1ccccc1F)OC1CN2CCC1CC2,geom_drugs,True,batch5,-6.697540283203125,0.3056482076644897,0.7954882383346558,1.464235782623291,2.9190781116485596,0.8498924970626831,1.0,1.0,1.0,1.0,2.078223705291748,0.0,0.0349292680621147,1.2491518259048462,0.8287568092346191,0.0904481932520866,1.0,1.0,0.9928127527236938,7.0,25.0,4.0,2.0,0.0,0.1771136969327926,-6.697540283203125
ULJXHTHPIYIYSL-UHFFFAOYSA-N,ULJXHTHPIYIYSL,O=C1CC(C(F)(F)C(F)(F)C(F)(F)C(F)F)=Nc2ccccc2N1,geom_drugs,True,batch5,-6.260498523712158,0.2652682960033417,3.0403664112091064,3.746056079864502,1.6261065006256104,0.901620090007782,0.987263321876526,0.8998242020606995,0.625,1.0,1.9477691650390625,0.0,0.0043674572370946,2.1224217414855957,0.0,0.0116770099848508,1.0,0.0,0.0,7.0,16.0,1.0,1.0,0.0,0.1768486052751541,-6.260498523712158
ULKSOVUNGLZHNE-UHFFFAOYSA-N,ULKSOVUNGLZHNE,CCOC(=O)C1CCCN(Cc2cccs2)C1,geom_drugs,True,batch5,-5.098330497741699,0.3054811358451843,2.773744821548462,3.806965589523315,1.8669925928115845,0.8557419180870056,1.0,1.0,0.7058823704719543,0.0,2.3317360877990723,0.0,0.0193939674645662,4.944725036621094,0.1322906464338302,0.0830236598849296,0.4276301860809326,0.0,0.0,6.0,23.0,1.0,2.0,0.0,0.2002114057540893,-5.098330497741699
ULRZYRJYYHYUJI-UHFFFAOYSA-N,ULRZYRJYYHYUJI,COCCCNc1ccnc2c(Cl)cccc12,geom_drugs,True,batch5,-4.65922212600708,0.3471716046333313,3.1027071475982666,4.044257640838623,2.0610222816467285,0.8086021542549133,1.0,0.949233889579773,0.7058823704719543,0.0,2.142336845397949,0.0,0.0469487830996513,5.4775543212890625,0.3179615139961242,0.1717209368944168,0.4385095536708832,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.104064792394638,-4.65922212600708
ULYONBAOIMCNEH-HNNXBMFYSA-N,ULYONBAOIMCNEH,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,geom_drugs,True,batch5,-6.483897686004639,0.2515206634998321,3.791212797164917,3.872732639312744,1.2754343748092651,0.9764587879180908,1.0,0.9674603939056396,0.5833333134651184,1.0,1.861254930496216,0.0,0.0065439087338745,1.711929202079773,0.3177941441535949,0.0113830268383026,1.0,0.0,0.0,5.0,16.0,1.0,1.0,0.0,0.1813733875751495,-6.483897686004639
UMDZYKCPACDSCF-UHFFFAOYSA-O,UMDZYKCPACDSCF,Fc1ccccc1C[NH2+]Cc1ccc2c(c1)OCO2,geom_drugs,True,batch5,-6.2320966720581055,0.3484449684619903,2.9983654022216797,3.689022302627563,1.653620719909668,0.8341218829154968,1.0,1.0,0.7368420958518982,0.0,2.1207756996154785,0.0,0.0872993841767311,4.634505271911621,0.4302023947238922,0.1460274904966354,1.0,0.0,0.0,3.0,20.0,3.0,3.0,0.0,0.1314755380153656,-6.2320966720581055
UNAANXDKBXWMLN-UHFFFAOYSA-O,UNAANXDKBXWMLN,CC(C)CC([NH+](C)C)C1(c2ccc(Cl)cc2)CCC1,geom_drugs,True,batch5,-5.144737720489502,0.2680992484092712,3.9482767581939697,4.119004249572754,1.2136516571044922,1.041089653968811,0.8592575192451477,0.8592575192451477,0.4736842215061188,0.0,2.198965072631836,0.0,0.1125207468867302,3.508636713027954,0.6846010684967041,0.1152324974536895,1.0,0.0,0.0,7.0,16.0,0.0,1.0,0.0,0.160507470369339,-5.144737720489502
UNAYJKADFPPVKJ-UHFFFAOYSA-N,UNAYJKADFPPVKJ,CSc1nccn1CC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch5,-6.46724796295166,0.3543653786182403,1.7129069566726685,3.0859298706054688,2.782001495361328,0.8048171997070312,1.0,0.9711086750030518,0.8333333134651184,0.0,2.101520299911499,0.0,0.0569554567337036,2.8679277896881104,0.0861592069268226,0.1170948967337608,0.4944602847099304,0.0,0.0,4.0,19.0,4.0,1.0,0.0,0.136094868183136,-6.46724796295166
UNLUXMVRBXQCJB-POHAHGRESA-N,UNLUXMVRBXQCJB,COc1ccc(/C=C2\SC(=O)NC2=S)cc1OC,geom_drugs,True,batch5,-5.39393424987793,0.3146306574344635,2.4994571208953857,3.811605930328369,2.2988224029541016,0.8254623413085938,1.0,0.9970521926879884,0.7222222089767456,0.0,2.3154430389404297,0.0,0.0,6.232848644256592,0.4251542091369629,0.0,0.3455787301063537,0.0,0.0,6.0,20.0,2.0,2.0,0.0,0.2428209036588668,-5.39393424987793
UNSUXNUUERMPHL-UHFFFAOYSA-N,UNSUXNUUERMPHL,NC(=O)c1cc(Br)cc(C2CCCCC2)c1O,geom_drugs,True,batch5,-5.516758441925049,0.3016797602176666,2.632810354232788,3.8748199939727783,2.2473819255828857,0.8300788402557373,1.0,1.0,0.7647058963775635,1.0,1.7608952522277832,0.0,0.0,6.078522205352783,0.2048782706260681,0.0,0.6693894267082214,0.0,0.0,3.0,23.0,1.0,2.0,0.0184444449841976,0.1183790415525436,-5.516758441925049
UNUWBECYDXLQQP-UHFFFAOYSA-N,UNUWBECYDXLQQP,CCN1CCN(Cc2c(OC)ccc3ccccc23)CC1,geom_drugs,True,batch5,-4.203855991363525,0.2698787748813629,4.391006946563721,5.6028361320495605,2.246511220932007,1.0216773748397827,1.0,0.8795408606529236,0.4285714328289032,0.0,2.402332305908203,0.0,0.0356291458010673,4.678947448730469,0.0,0.1231167018413543,0.2181144952774047,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.0908122211694717,-4.203855991363525
UNXWHEKNJQKQJW-UHFFFAOYSA-N,UNXWHEKNJQKQJW,Cc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1C,geom_drugs,True,batch5,-5.218449592590332,0.2521823048591614,4.05320930480957,4.486445426940918,1.6549558639526367,1.1690036058425903,1.0,1.0,0.5600000023841858,1.0,1.909784913063049,0.0,0.026738254353404,5.396339416503906,0.3265701532363891,0.0893062949180603,0.8274158835411072,0.0,0.0,6.0,22.0,2.0,0.0,0.0,0.077392540872097,-5.218449592590332
UNYPLWIXGSZFBZ-UHFFFAOYSA-N,UNYPLWIXGSZFBZ,CC(NC(=O)c1cc(F)c(F)cc1Cl)c1ccncc1,geom_drugs,True,batch5,-6.109374046325684,0.2914935648441314,0.7332911491394043,1.9921648502349856,3.420628786087036,0.8660358190536499,1.0,1.0,0.800000011920929,0.0,2.25061559677124,0.0,0.0,2.392028331756592,0.0,0.0,0.5555658340454102,0.0,0.0,2.0,21.0,2.0,0.0,0.0,0.2229688912630081,-6.109374046325684
UOFAIZIQHDCOAA-UHFFFAOYSA-O,UOFAIZIQHDCOAA,CC1CC[NH+](CC(=O)c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch5,-5.7522454261779785,0.281553566455841,0.318281888961792,1.9937548637390137,3.3502237796783447,0.924645185470581,1.0,1.0,0.800000011920929,0.0,2.3783159255981445,0.0,0.0273965299129486,1.7875118255615234,0.4402404129505157,0.0451142005622386,0.7414825558662415,0.0,0.0,3.0,26.0,2.0,1.0,0.0,0.2191350609064102,-5.7522454261779785
UOIAJZPVKXLLOX-LFIBNONCSA-N,UOIAJZPVKXLLOX,CN1CCN(/N=C/c2c[nH]c3ccccc23)CC1,geom_drugs,True,batch5,-5.651829719543457,0.3681997954845428,1.5254380702972412,1.1955174207687378,2.8727476596832275,0.840630829334259,1.0,1.0,0.8333333134651184,0.0,2.133740186691284,0.0,0.1399238854646682,3.258303165435791,0.6386581659317017,0.1400428414344787,1.0,0.0,0.0,3.0,22.0,4.0,2.0,0.0,0.1312585175037384,-5.651829719543457
UOJOTAZXNLWDSC-UHFFFAOYSA-N,UOJOTAZXNLWDSC,COc1ccc(NC(=S)NCc2cccs2)cc1,geom_drugs,True,batch5,-4.76367712020874,0.2816908061504364,3.2025339603424072,4.467947006225586,2.746917724609375,0.8656343817710876,1.0,0.7716982960700989,0.6111111044883728,1.0,2.0651791095733643,0.0,0.0,5.013151168823242,0.2362177670001983,0.0,0.4445460438728332,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.280337393283844,-4.76367712020874
UOPUHWXWLLBPFB-UHFFFAOYSA-N,UOPUHWXWLLBPFB,Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch5,-5.474799156188965,0.3218380808830261,3.0195629596710205,3.97230076789856,1.7407455444335938,0.8146523237228394,1.0,0.7935730814933777,0.6842105388641357,0.0,2.1320362091064453,0.0,0.0,4.3468403816223145,0.3611561357975006,0.0,0.641728401184082,0.0,0.0,4.0,14.0,4.0,3.0,0.0,0.171352744102478,-5.474799156188965
UPICNCXVCNWBJJ-RQZCQDPDSA-N,UPICNCXVCNWBJJ,Fc1cccc(/C=N/NC(=S)Nc2ccccc2Cl)c1,geom_drugs,True,batch5,-5.647612571716309,0.275951623916626,2.2969062328338623,3.634990930557251,2.676384687423706,0.9031397700309752,1.0,0.8073705434799194,0.6499999761581421,0.0,2.447223663330078,0.0,0.0,2.651838779449463,0.706545352935791,0.0,1.0,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.2812869548797607,-5.647612571716309
UPTDWOFJWHJJDL-UHFFFAOYSA-N,UPTDWOFJWHJJDL,CCOC(=O)c1nc2sc(C)c(C)c2c(=O)[nH]1,geom_drugs,True,batch5,-5.390972137451172,0.3670012652873993,0.9975331425666808,2.334862232208252,2.9586942195892334,0.7645878195762634,1.0,0.8932783007621765,0.9411764740943908,0.0,2.4549810886383057,0.0,0.0165692679584026,4.416837692260742,0.2649616003036499,0.0479841381311416,0.7722501158714294,0.0,0.0,5.0,16.0,5.0,2.0,0.2008333355188369,0.2402022331953048,-5.390972137451172
UPZBXVBPICTBDP-UHFFFAOYSA-N,UPZBXVBPICTBDP,CC(C)(C)NC(=O)C1CC2CCCCC2CN1,geom_drugs,True,batch5,-6.498706340789795,0.2646207809448242,2.8978776931762695,4.026736736297607,2.1978442668914795,0.9008458852767944,1.0,0.953302562236786,0.6470588445663452,2.0,1.810186505317688,0.0,0.0174615886062383,5.59311580657959,0.0,0.146189197897911,0.4904862344264984,0.0,0.0,6.0,22.0,3.0,1.0,0.0,0.1773222684860229,-6.498706340789795
UQEVRZOHAWNWFM-UHFFFAOYSA-N,UQEVRZOHAWNWFM,NN1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O,geom_drugs,True,batch5,-4.056884765625,0.2796382308006286,4.840426921844482,3.8260676860809326,1.2120788097381592,0.744487464427948,0.6555044054985046,0.3688087165355682,0.4736842215061188,1.0,2.0698835849761963,0.0,0.0,2.2456278800964355,0.6047274470329285,0.0,0.3280306756496429,0.0,0.0,1.0,5.0,4.0,0.0,0.4522222280502319,0.2282695174217224,-4.056884765625
UQJATKARFCHFKX-UHFFFAOYSA-N,UQJATKARFCHFKX,Cc1nc(CNS(=O)(=O)c2ccccc2F)cs1,geom_drugs,True,batch5,-4.755640506744385,0.2530649602413177,3.4061877727508545,4.215442657470703,1.8394298553466797,0.8132186532020569,0.7609635591506958,0.5244695544242859,0.4444444477558136,1.0,2.0307695865631104,0.0,0.0,5.593744277954102,0.2751289904117584,0.0,0.56291264295578,0.0,0.0,1.0,11.0,2.0,0.0,0.0,0.288223385810852,-4.755640506744385
UQKAEJVGHFEFGU-SEYXRHQNSA-N,UQKAEJVGHFEFGU,Cn1c(/C(C#N)=C2/CCCCCN2)nc2ccccc21,geom_drugs,True,batch5,-5.552473068237305,0.2622928917407989,3.7452526092529297,4.752496719360352,1.949795842170715,0.909820795059204,0.9943947792053224,0.8454599976539612,0.550000011920929,1.0,2.0199856758117676,0.0,0.0,5.697055816650391,0.0,0.0,1.0,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1363749206066131,-5.552473068237305
UQKNSTVJSIFTKO-UHFFFAOYSA-N,UQKNSTVJSIFTKO,Cc1ccc(C)c(C(C)NC(=O)C2CCCC2)c1,geom_drugs,True,batch5,-5.6570305824279785,0.2623314261436462,3.3227734565734863,3.243406295776367,1.1857514381408691,0.9140931963920592,1.0,1.0,0.6666666865348816,1.0,1.7791894674301147,0.0,0.0,4.577530384063721,0.5003377795219421,0.0,0.4587341248989105,0.0,0.0,6.0,24.0,1.0,1.0,0.0,0.1536299735307693,-5.6570305824279785
UQKRMIKKSKLTTE-UHFFFAOYSA-N,UQKRMIKKSKLTTE,Cc1cnc(NC(=O)c2cc3c(s2)CCCC3)s1,geom_drugs,True,batch5,-5.868884563446045,0.2919591963291168,3.7655537128448486,4.637024879455566,2.630284547805786,0.8462795615196228,1.0,0.8973469734191895,0.6111111044883728,1.0,2.002876043319702,0.0,0.0,4.983979225158691,0.2603340744972229,0.0,0.7128883600234985,0.0,0.0,6.0,18.0,1.0,0.0,0.0,0.1612064242362976,-5.868884563446045
UQONXKHRELZPFT-UHFFFAOYSA-N,UQONXKHRELZPFT,COc1ccc(OCC#CCn2ccnc2)cc1,geom_drugs,True,batch5,-4.540923595428467,0.3683698177337646,0.6322911977767944,2.255222797393799,3.0366170406341553,0.8141362071037292,1.0,1.0,0.8888888955116272,0.0,2.2433180809020996,0.0,0.1026168465614318,4.781679630279541,0.4502405524253845,0.1917955130338668,0.4339467883110046,0.0,0.0,8.0,21.0,3.0,1.0,0.0,0.1301544457674026,-4.540923595428467
URGXVVUPNVVXMR-QGOAFFKASA-N,URGXVVUPNVVXMR,Cc1nn(-c2ccccc2)c2c1/C(=N/O)CC(C)(C)C2,geom_drugs,True,batch5,-4.9388017654418945,0.3034478724002838,3.701340436935425,2.94171142578125,1.200617432594299,0.9255914092063904,1.0,0.9232904314994812,0.6000000238418579,0.0,2.2620537281036377,0.0,0.0766306966543197,2.326158285140991,0.0515427254140377,0.0927490517497062,1.0,1.0,0.6588631868362427,9.0,19.0,3.0,1.0,0.0,0.3769278228282928,-4.9388017654418945
URTPSVXHRXLVEH-UHFFFAOYSA-N,URTPSVXHRXLVEH,NNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1,geom_drugs,True,batch5,-6.1781325340271,0.4077821671962738,0.7835462093353271,1.4449557065963743,2.774263381958008,0.7072401642799377,1.0,0.9934038519859314,0.8888888955116272,0.0,2.121133089065552,0.0,0.0064144055359065,4.352319717407227,0.3011201620101928,0.0089397393167018,0.6718930602073669,1.0,0.9863656163215636,6.0,17.0,3.0,2.0,0.2013999968767166,0.1652081459760666,-6.1781325340271
URYIQHKYVPYKSD-AUWJEWJLSA-N,URYIQHKYVPYKSD,O=C(N/N=C\c1cccnc1)c1ccc(Br)s1,geom_drugs,True,batch5,-4.47639274597168,0.3478085696697235,1.9552239179611208,3.2826664447784424,2.480069875717163,0.7794122099876404,1.0,0.7968460321426392,0.7647058963775635,0.0,2.4116501808166504,0.0,0.0,3.4174156188964844,0.0,0.0,0.2971107959747314,0.0,0.0,5.0,13.0,3.0,0.0,0.0,0.1452702283859253,-4.47639274597168
USANWBIBDSRZOM-UHFFFAOYSA-N,USANWBIBDSRZOM,CCOC(=O)c1sc2nc(C)[nH]c(=O)c2c1C,geom_drugs,True,batch5,-5.216814041137695,0.3815370500087738,1.850059509277344,1.3111072778701782,2.1547651290893555,0.7624946236610413,1.0,0.8195165395736694,0.8235294222831726,0.0,2.2790215015411377,0.0,0.045138981193304,3.5560874938964844,0.6551880836486816,0.04659279063344,0.2952102720737457,0.0,0.0,3.0,15.0,4.0,2.0,0.1606666594743728,0.168303832411766,-5.216814041137695
USBADLZBOUJWQZ-UHFFFAOYSA-N,USBADLZBOUJWQZ,Cc1ccc(NC(=S)NCc2ccccc2)c(C)c1,geom_drugs,True,batch5,-5.58659029006958,0.2689090371131897,1.0829285383224487,2.579469919204712,2.7131545543670654,0.9257920980453492,1.0,1.0,0.7894737124443054,0.0,2.141469717025757,0.0,0.0,2.7092602252960205,0.0,0.0,0.2455605715513229,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.1821820139884948,-5.58659029006958
USCINGPOUFYHLD-UHFFFAOYSA-N,USCINGPOUFYHLD,O=C(NCCSc1ccccc1)c1ccco1,geom_drugs,True,batch5,-5.325272083282471,0.3260315954685211,3.1861135959625244,3.1075313091278076,1.199611783027649,0.7948387265205383,1.0,0.8973469734191895,0.6470588445663452,1.0,2.0892179012298584,0.0,0.0,5.104155540466309,0.4434131979942322,0.0,0.654348611831665,0.0,0.0,7.0,17.0,1.0,2.0,0.0,0.2819308638572693,-5.325272083282471
USQHTJSTTGAPHW-UHFFFAOYSA-N,USQHTJSTTGAPHW,CC(C)(C)NCC(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch5,-6.556539535522461,0.3473759293556213,0.291801780462265,1.761460304260254,3.3346750736236572,0.8186953663825989,1.0,1.0,1.0,2.0,1.7924928665161133,0.0,0.1072912067174911,2.406043767929077,0.8091976046562195,0.1256045401096344,1.0,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.1088292747735977,-6.556539535522461
USQKCEJENZDLKI-UHFFFAOYSA-N,USQKCEJENZDLKI,CCN1CCN(c2ncnc3sc(C)c(-c4ccccc4)c23)CC1,geom_drugs,True,batch5,-3.62520432472229,0.2318509370088577,2.229987859725952,3.519963264465332,2.260385036468506,1.1205735206604004,1.0,1.0,0.8333333134651184,4.0,1.9876118898391724,0.0,0.0474801138043403,1.3850066661834717,0.9346775412559508,0.1081869900226593,1.0,1.0,0.655990719795227,18.0,35.0,3.0,2.0,0.0,0.3893229365348816,-3.62520432472229
USRDIZJDLCORHD-UHFFFAOYSA-N,USRDIZJDLCORHD,Cc1c(-c2ccc(Cl)cc2)[n+](=O)c2c(n1[O-])CCCC2,geom_drugs,True,batch5,-4.715282440185547,0.2837460339069366,4.040258407592773,4.672407150268555,1.679500699043274,0.9119713306427002,0.9985366463661194,0.8811323046684265,0.6000000238418579,0.0,2.2407121658325195,0.0,0.0246919598430395,6.017682075500488,0.5427406430244446,0.1797039359807968,1.0,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.1706968694925308,-4.715282440185547
USUYEDOCOSWADU-UHFFFAOYSA-N,USUYEDOCOSWADU,Cc1cc2c(cc1C)CSC(c1ccc3ccccc3c1O)SC2,geom_drugs,True,batch5,-5.814468860626221,0.250321090221405,2.180621385574341,1.4405732154846191,2.2096614837646484,1.1380932331085205,1.0,1.0,0.7083333134651184,0.0,2.37005352973938,0.0,0.0,3.8323609828948975,0.0,0.0,0.279471606016159,0.0,0.0,4.0,22.0,1.0,1.0,0.0,0.133424773812294,-5.814468860626221
UTBBKCQKBPBMAX-UHFFFAOYSA-N,UTBBKCQKBPBMAX,O=C(NC1CCCCC1)c1cc(Cl)nc2ccccc12,geom_drugs,True,batch5,-5.2329840660095215,0.2683733999729156,3.336158275604248,4.512753486633301,2.2533929347991943,0.9277706146240234,1.0,1.0,0.6000000238418579,0.0,2.184412717819214,0.0,0.0,3.841179847717285,0.0,0.0,0.6923465132713318,0.0,0.0,5.0,22.0,2.0,0.0,0.0,0.1803973019123077,-5.2329840660095215
UTBFNNHTUDUZKF-UHFFFAOYSA-N,UTBFNNHTUDUZKF,CC1CCN(CC(=O)Nc2cccc(Cl)c2)CC1,geom_drugs,True,batch5,-5.31889009475708,0.3007154166698456,0.6471899747848511,2.020112991333008,3.334635972976685,0.8912975192070007,1.0,1.0,0.7777777910232544,0.0,2.3419957160949707,0.0,0.0452651605010032,4.239240646362305,0.0,0.1185921281576156,0.1282935291528701,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.1631991267204284,-5.31889009475708
UTJRNXVQLGTFRR-UHFFFAOYSA-N,UTJRNXVQLGTFRR,COc1ccc(NC(=S)N2CCC(c3ccccc3)C2)cc1,geom_drugs,True,batch5,-4.941856861114502,0.2425827831029892,4.693731784820557,4.307906150817871,1.012706995010376,1.0424085855484009,1.0,1.0,0.5,1.0,2.066791296005249,0.0,0.0,5.317080974578857,0.4087707102298736,0.0,0.5723625421524048,0.0,0.0,7.0,22.0,1.0,2.0,0.0,0.1735531538724899,-4.941856861114502
UTKDNGWDDSRXFI-UHFFFAOYSA-N,UTKDNGWDDSRXFI,CCCc1nc2cc3c(cc2[nH]1)n(C)c(=O)n3C,geom_drugs,True,batch5,-6.210452556610107,0.3344268500804901,1.7486438751220703,3.1917169094085693,2.620508909225464,0.8080573678016663,1.0,1.0,0.8333333134651184,0.0,2.3923850059509277,0.0,0.0177725180983543,5.104250907897949,0.3944334685802459,0.0440002903342247,0.774785578250885,0.0,0.0,5.0,21.0,4.0,1.0,0.0,0.1419203877449035,-6.210452556610107
UTVUJCAHSHFXCQ-UHFFFAOYSA-N,UTVUJCAHSHFXCQ,O=C1CN(S(=O)(=O)c2ccccc2)c2ccccc2N1,geom_drugs,True,batch5,-4.139564514160156,0.2377017885446548,4.4952802658081055,5.547963619232178,2.777677059173584,0.8594982028007507,0.7716645002365112,0.5722878575325012,0.449999988079071,0.0,2.4412505626678467,0.0,0.0,4.344857215881348,0.362444669008255,0.0,0.9134369492530824,0.0,0.0,2.0,11.0,2.0,0.0,0.0432000011205673,0.1814755797386169,-4.139564514160156
UTWXPHLUMHMQCU-UHFFFAOYSA-N,UTWXPHLUMHMQCU,NC1=NC2(CCCCCC2)n2c(nc3ccccc32)N1,geom_drugs,True,batch5,-5.323868751525879,0.240055039525032,4.563620090484619,4.688127517700195,0.8701372742652893,0.8959426283836365,0.8687461018562317,0.7198113203048706,0.5,1.0,1.6082541942596436,0.0,0.0095717879012227,5.114456653594971,0.290764570236206,0.0478587076067924,0.813301682472229,0.0,0.0,3.0,12.0,2.0,0.0,0.0548666678369045,0.1594885140657425,-5.323868751525879
UUIXVWMYOQUBNM-UHFFFAOYSA-N,UUIXVWMYOQUBNM,CC(C)N1CC(C(=O)Nc2ccccc2)CC1=O,geom_drugs,True,batch5,-5.86574649810791,0.2910349071025848,2.486748218536377,4.007691860198975,2.326641082763672,0.8479139804840088,1.0,0.9751774072647096,0.7222222089767456,1.0,1.981770157814026,0.0,0.0,4.341047286987305,0.0,0.0,0.423827201128006,0.0,0.0,3.0,21.0,4.0,1.0,0.0,0.233375146985054,-5.86574649810791
UULLWBFSNGHWLB-UHFFFAOYSA-N,UULLWBFSNGHWLB,CC1CCCC(NC(=O)Nc2cccs2)C1C,geom_drugs,True,batch5,-5.834392547607422,0.2888841331005096,2.71574330329895,4.14539909362793,2.2386763095855713,0.8636845946311951,1.0,1.0,0.7058823704719543,1.0,1.9514830112457275,0.0,0.0138357235118746,4.538695812225342,0.2213201224803924,0.0433119088411331,0.608411967754364,0.0,0.0,6.0,24.0,3.0,0.0,0.0,0.1287277936935424,-5.834392547607422
UURYMBJDOYWGOF-UHFFFAOYSA-N,UURYMBJDOYWGOF,C#CC[N+](CC)(CC)CC#Cc1cccc(Cl)c1,geom_drugs,True,batch5,-6.1984710693359375,0.2672504484653473,0.9237626791000366,2.55370569229126,2.770788192749023,0.9320716857910156,1.0,1.0,0.8888888955116272,0.0,2.3808295726776123,0.0,0.0,2.7164742946624756,0.6656094193458557,0.0,0.6608787178993225,0.0,0.0,11.0,31.0,1.0,1.0,0.0,0.1415325105190277,-6.1984710693359375
UUSRACGROVEGPY-UHFFFAOYSA-N,UUSRACGROVEGPY,N#Cc1c(N)nc2c(c1-c1ccco1)CCCCC2,geom_drugs,True,batch5,-4.457494258880615,0.3034399151802063,4.12935209274292,4.64775276184082,1.629875659942627,0.8436989188194275,1.0,0.9970521926879884,0.5789473652839661,0.0,2.335707902908325,0.0,0.0,6.752823829650879,0.3790454268455505,0.0,0.4657413363456726,0.0,0.0,1.0,19.0,1.0,1.0,0.0659999996423721,0.1389376819133758,-4.457494258880615
UUXKYDSYQXZFLA-UHFFFAOYSA-N,UUXKYDSYQXZFLA,CCCn1cc(SCC(N)=O)c2ccccc21,geom_drugs,True,batch5,-4.634109973907471,0.2571466267108917,3.770909070968628,2.88153338432312,1.2799296379089355,0.8235125541687012,0.7649853229522705,0.4466391503810882,0.529411792755127,0.0,2.2939260005950928,0.0,0.0,1.6751766204833984,0.3934035897254944,0.0,0.6263757944107056,0.0,0.0,1.0,7.0,3.0,2.0,0.0,0.1412152200937271,-4.634109973907471
UVDSVSIPKFQZHZ-AWNIVKPZSA-N,UVDSVSIPKFQZHZ,Cc1scc(C(=O)N/N=C/c2ccco2)c1C,geom_drugs,True,batch5,-5.18839693069458,0.3208255171775818,4.004493236541748,5.040726184844971,2.6031510829925537,0.7783799171447754,0.9288435578346252,0.6979365348815918,0.5882353186607361,1.0,2.01363205909729,0.0,0.0,4.224606513977051,0.2332215905189514,0.0,0.7103186249732971,0.0,0.0,4.0,12.0,2.0,0.0,0.0,0.2096327394247055,-5.18839693069458
UVFORJMIIAHYKA-UHFFFAOYSA-N,UVFORJMIIAHYKA,COC(=O)C1=C(C)NC(=O)CC1c1cccc(Cl)c1Cl,geom_drugs,True,batch5,-3.6490299701690674,0.2669882476329803,4.1479926109313965,4.257037162780762,1.219611883163452,0.9234695434570312,0.94501131772995,0.7457547783851624,0.550000011920929,0.0,2.18239164352417,0.0,0.0248488988727331,4.648449897766113,0.3440072536468506,0.0419851168990135,0.6103982925415039,0.0,0.0,5.0,14.0,3.0,1.0,0.0,0.2323469817638397,-3.6490299701690674
UVMVSZYSDAZBBI-GORDUTHDSA-N,UVMVSZYSDAZBBI,COc1ccc(/C=C/c2ccc(=O)[nH]n2)cc1,geom_drugs,True,batch5,-5.217991352081299,0.3723090291023254,2.5508005619049072,3.456869602203369,2.870737075805664,0.7487598657608032,1.0,0.94516521692276,0.7058823704719543,0.0,2.4058613777160645,0.0,0.0,7.5506110191345215,0.2654471099376678,0.0,0.2938786149024963,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1418544203042984,-5.217991352081299
UVNXLLZBPWRSCW-UHFFFAOYSA-N,UVNXLLZBPWRSCW,CC(=O)Nc1ccc(Oc2cnccn2)cc1,geom_drugs,True,batch5,-5.8061442375183105,0.3745903074741363,0.3252362310886383,1.7228745222091677,3.4157285690307617,0.733505368232727,1.0,0.9929835200309752,0.8823529481887817,1.0,1.8560822010040283,0.0,0.0,3.5325589179992676,0.0,0.0,0.2013289779424667,0.0,0.0,3.0,18.0,4.0,2.0,0.0548000000417232,0.1767747104167938,-5.8061442375183105
UVSVTDVJQAJIFG-VURMDHGXSA-N,UVSVTDVJQAJIFG,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br,geom_drugs,True,batch5,-3.921506881713867,0.3281187117099762,2.8691370487213135,4.059020042419434,2.2761037349700928,0.8000860214233398,0.9838364720344543,0.7230842709541321,0.7058823704719543,0.0,2.40901780128479,0.0,0.0,2.956425189971924,0.0,0.0,0.6504364013671875,0.0,0.0,4.0,11.0,4.0,1.0,0.218666672706604,0.147795483469963,-3.921506881713867
UVYKHQVJLYPQHW-UHFFFAOYSA-N,UVYKHQVJLYPQHW,O=C(CBr)Nc1c2c(nn1-c1ccccc1)CSC2,geom_drugs,True,batch5,-5.352651119232178,0.2488894164562225,3.794106721878052,2.8995559215545654,1.5234545469284058,0.8827813863754272,0.9002426862716675,0.5722878575325012,0.5789473652839661,1.0,1.7881004810333252,0.0,0.0,4.388756275177002,0.671785831451416,0.0,0.1851569861173629,0.0,0.0,4.0,11.0,4.0,1.0,0.0,0.1374183297157287,-5.352651119232178
UWKUWUCYEQMWDX-UHFFFAOYSA-N,UWKUWUCYEQMWDX,N#Cc1ncc(C(F)(F)F)cc1Sc1ccc(N)cc1,geom_drugs,True,batch5,-5.036109447479248,0.2641150057315826,4.170693397521973,4.776544570922852,1.2810527086257937,0.8346379995346069,0.8210479021072388,0.6201061010360718,0.449999988079071,0.0,2.258279323577881,0.0,2.225098251074087e-05,8.15738582611084,0.0351623855531215,0.0103661948814988,0.5250100493431091,1.0,0.5051779747009277,5.0,11.0,1.0,1.0,0.0149999996647238,0.1741266697645187,-5.036109447479248
UWZVXKHMRWPICM-UHFFFAOYSA-N,UWZVXKHMRWPICM,CCCCCn1nc(C)c2c(C)cc(=O)[nH]c21,geom_drugs,True,batch5,-4.826137065887451,0.3053011000156402,4.106642723083496,3.037229061126709,1.663328766822815,0.8244301080703735,1.0,0.9014156460762024,0.5882353186607361,1.0,1.7341742515563965,0.0,0.0,5.5740275382995605,0.8188512325286865,0.0,0.4734648168087005,1.0,0.5074144601821899,10.0,20.0,2.0,1.0,0.0,0.1385888457298278,-4.826137065887451
UXBZQCDTBJTUDP-UHFFFAOYSA-N,UXBZQCDTBJTUDP,Cc1ccc(C=Nc2ccccc2C(N)=O)cc1,geom_drugs,True,batch5,-6.211768627166748,0.3146359324455261,2.873246192932129,3.739551305770874,1.8259035348892212,0.8106093406677246,1.0,1.0,0.7222222089767456,1.0,1.8416961431503296,0.0,0.0,5.303933620452881,0.3869578838348388,0.0,1.0,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1323341131210327,-6.211768627166748
UXKMSKHJGSKHMM-UHFFFAOYSA-N,UXKMSKHJGSKHMM,CN(C(=S)NC(=O)c1ccccc1Br)C1CCCCC1,geom_drugs,True,batch5,-5.323153495788574,0.2547316253185272,1.6996169090270996,3.0207114219665527,2.1852471828460693,1.0104659795761108,1.0,1.0,0.800000011920929,0.0,2.4015915393829346,0.0,0.0,4.276355743408203,0.2488869428634643,0.0,0.5027560591697693,0.0,0.0,7.0,27.0,3.0,1.0,0.0,0.1842297613620758,-5.323153495788574
UXPRVYXRHDMOPP-UHFFFAOYSA-N,UXPRVYXRHDMOPP,CC(C)c1ccc(C(=O)Nc2cccnc2)cc1,geom_drugs,True,batch5,-5.640867710113525,0.3091778755187988,2.987906694412231,3.9842257499694824,2.7819933891296387,0.8340932130813599,1.0,1.0,0.6666666865348816,0.0,2.291221857070923,0.0,0.0,4.666564464569092,0.2105126082897186,0.0,0.7937635779380798,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1822490394115448,-5.640867710113525
UXQQVMVYHHKNEY-UHFFFAOYSA-N,UXQQVMVYHHKNEY,Cc1nc(N)sc1N=Nc1ccccc1C(F)(F)F,geom_drugs,True,batch5,-4.790793418884277,0.3114967942237854,3.14298152923584,2.253047227859497,1.8584693670272827,0.7957562804222107,0.9317731261253356,0.5463443398475647,0.5789473652839661,1.0,2.09468936920166,0.0,0.0071208802983164,4.671692371368408,0.6937998533248901,0.012237450107932,0.7854249477386475,0.0,0.0,5.0,10.0,4.0,1.0,0.0604999996721744,0.1336139738559723,-4.790793418884277
UXRSBMDMILQLSJ-UHFFFAOYSA-N,UXRSBMDMILQLSJ,CN1CCN(c2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1,geom_drugs,True,batch5,-4.367573261260986,0.2968735098838806,3.953602552413941,4.6462082862854,1.8123186826705933,0.929032266139984,1.0,0.8017104268074036,0.5,0.0,2.4944794178009033,0.0,0.0640785619616508,3.0982775688171387,0.5698901414871216,0.0642445385456085,0.95604807138443,0.0,0.0,5.0,18.0,4.0,2.0,0.0,0.1279877126216888,-4.367573261260986
UXULGYVZMAYQSP-UHFFFAOYSA-N,UXULGYVZMAYQSP,CC(C)=CC(=O)NCc1c(Cl)cccc1-n1cccc1,geom_drugs,True,batch5,-6.390125274658203,0.2631941437721252,1.3798604011535645,2.903130531311035,2.8264236450195312,0.9497634172439576,1.0,1.0,0.8500000238418579,0.0,2.3202829360961914,0.0,0.0,3.070650339126587,0.0,0.0,0.8293432593345642,0.0,0.0,7.0,28.0,3.0,2.0,0.0,0.7546592354774475,-6.390125274658203
UXVRFEANCJLERB-UHFFFAOYSA-O,UXVRFEANCJLERB,Cc1ccsc1C[NH2+]CC(O)c1ccccc1,geom_drugs,True,batch5,-6.377076148986816,0.3100026249885559,2.8975722789764404,4.022831916809082,2.2066924571990967,0.8494049906730652,1.0,0.949233889579773,0.6470588445663452,1.0,1.7173720598220823,0.0,0.0440039969980716,4.644816875457764,0.0,0.1483095288276672,0.3735795617103576,0.0,0.0,7.0,19.0,1.0,1.0,0.0,0.1564020961523056,-6.377076148986816
UYBXUZBWQBNSNV-UHFFFAOYSA-N,UYBXUZBWQBNSNV,N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O,geom_drugs,True,batch5,-7.488865852355957,0.2846377193927765,3.014959812164306,4.253904819488525,2.4410274028778076,0.8597849607467651,1.0,1.0,0.6842105388641357,1.0,1.8664156198501587,0.0,0.0,6.778395652770996,0.0,0.0,0.185744509100914,0.0,0.0,10.0,28.0,1.0,0.0,0.0,0.1301541924476623,-7.488865852355957
UYDZAQUMTHQJCC-UHFFFAOYSA-N,UYDZAQUMTHQJCC,CCNC(=O)c1c(O)c2ccccc2[nH]c1=O,geom_drugs,True,batch5,-5.870712757110596,0.3804363310337066,1.241794228553772,2.7256886959075928,2.8820347785949707,0.7261362075805664,1.0,0.9670400023460388,0.9411764740943908,1.0,2.044140577316284,0.0,0.0,1.4774824380874634,0.530958890914917,0.0,1.0,0.0,0.0,4.0,16.0,5.0,3.0,0.3698333203792572,0.1453096121549606,-5.870712757110596
UYFNGQCEXDMEML-UHFFFAOYSA-N,UYFNGQCEXDMEML,Cc1cc(=O)oc(C)c1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch5,-5.173917293548584,0.2691864967346191,4.081006050109863,3.654149293899536,0.6323749423027039,0.8113834857940674,0.8141247630119324,0.6707769632339478,0.5263158082962036,1.0,2.0052030086517334,0.0,0.003465054789558,6.426125526428223,0.6867973804473877,0.0467446558177471,0.7667262554168701,0.0,0.0,5.0,12.0,2.0,2.0,0.0,0.1209134310483932,-5.173917293548584
UYKJFIWJEHIDLT-UHFFFAOYSA-O,UYKJFIWJEHIDLT,Cc1sc2ncnc([NH2+]CC3CCCO3)c2c1C,geom_drugs,True,batch5,-4.435994625091553,0.2953807115554809,4.032232284545898,3.850317478179931,1.06199848651886,0.8583512306213379,1.0,0.8495286703109741,0.6111111044883728,0.0,2.1722567081451416,0.0,0.0,4.9496541023254395,0.0,0.0,0.1712087988853454,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1284282952547073,-4.435994625091553
UYPUCXYEVMBBJL-UHFFFAOYSA-O,UYPUCXYEVMBBJL,Clc1ccc(CC[NH2+]Cc2ccncc2)c(Cl)c1,geom_drugs,True,batch5,-6.27714729309082,0.315314918756485,1.5608341693878174,2.905207872390747,2.9454994201660156,0.8869963884353638,1.0,1.0,0.7777777910232544,1.0,1.998302102088928,0.0,0.0960984081029892,4.488688945770264,0.3047710955142975,0.1455547958612442,0.974371373653412,0.0,0.0,8.0,23.0,1.0,1.0,0.0,0.1228429749608039,-6.27714729309082
UYQHHKANUYIZLE-NTCAYCPXSA-N,UYQHHKANUYIZLE,CC1CCC/C(=N\NC(=O)c2ccncc2)C1,geom_drugs,True,batch5,-5.368803977966309,0.3310317397117615,3.0234830379486084,3.3423187732696533,1.454373478889465,0.8016344308853149,1.0,1.0,0.7647058963775635,0.0,2.6013848781585693,0.0,0.0,4.454957962036133,0.4135057628154754,0.0,0.4477747082710266,0.0,0.0,7.0,23.0,3.0,0.0,0.0,0.1200437769293785,-5.368803977966309
UYWLHAPTZKHACA-WXPVAWKNSA-N,UYWLHAPTZKHACA,C[C@@H]1C(NC(=O)c2ccccc2)CC2CC1C2(C)C,geom_drugs,True,batch5,-6.356858253479004,0.2648941576480865,1.8472938537597656,3.4419517517089844,2.327067613601685,0.9418781399726868,1.0,1.0,0.7368420958518982,0.0,2.103039503097534,0.0,0.0,4.0086350440979,0.3045184016227722,0.0,0.0925982296466827,0.0,0.0,14.0,29.0,2.0,1.0,0.0,0.2532427012920379,-6.356858253479004
UZIQDAOASGOPND-UHFFFAOYSA-N,UZIQDAOASGOPND,Cc1oc2c(c1C(=O)Nc1cccc3ccccc13)CCCC2,geom_drugs,True,batch5,-4.999044895172119,0.2440162599086761,4.795685291290283,6.107950687408447,2.321849822998047,1.0193548202514648,1.0,0.9711086750030518,0.52173912525177,1.0,2.0952677726745605,0.0,0.0,4.963901996612549,0.2603258788585663,0.0,0.7259221076965332,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1392324268817901,-4.999044895172119
UZISVLFOVHAKDL-UHFFFAOYSA-N,UZISVLFOVHAKDL,CCOc1ccc(C(O)c2nccn2C)cc1,geom_drugs,True,batch5,-6.954588890075684,0.3420685231685638,1.4601609706878662,2.6932883262634277,3.402477264404297,0.7930035591125488,1.0,0.9970521926879884,0.7647058963775635,1.0,1.6452670097351074,0.0,0.0325897485017776,5.824842929840088,0.0,0.1824447959661483,0.65543133020401,1.0,0.3516285121440887,8.0,20.0,3.0,2.0,0.0,0.2617704272270202,-6.954588890075684
UZRHRDWLZQYPAP-UHFFFAOYSA-N,UZRHRDWLZQYPAP,N#Cc1c(N)nc2c(c1-c1ccncc1)CCCC2,geom_drugs,True,batch5,-4.590208530426025,0.2633462250232696,4.455532073974609,5.015466213226318,1.343928575515747,0.8350967764854431,0.8591373562812805,0.7976417541503906,0.4736842215061188,1.0,1.9400955438613892,0.0,0.0,7.255627632141113,0.2056487500667572,0.0,0.3319952189922333,0.0,0.0,1.0,14.0,1.0,1.0,0.0649583339691162,0.2642606198787689,-4.590208530426025
UZUKQVQCBQYHIT-UHFFFAOYSA-N,UZUKQVQCBQYHIT,O=[N+]([O-])c1cccc(CN2CCCCCC2)c1,geom_drugs,True,batch5,-5.628111839294434,0.3538355231285095,2.8441929817199707,3.402744770050049,1.658764123916626,0.8121576905250549,1.0,1.0,0.7058823704719543,0.0,2.3320600986480713,0.0,0.0672832131385803,2.7363219261169434,0.0,0.1419971883296966,0.889867901802063,0.0,0.0,11.0,27.0,1.0,1.0,0.0,0.1646446287631988,-5.628111839294434
VAHRXUSWNHLLGG-UHFFFAOYSA-N,VAHRXUSWNHLLGG,Cc1n[nH]c(C)c1CCCOc1ccccc1,geom_drugs,True,batch5,-5.465326309204102,0.3089601397514343,0.2700550258159637,1.586398959159851,3.389340877532959,0.8188960552215576,1.0,1.0,0.9411764740943908,1.0,1.8468416929244995,0.0,0.0,3.783496856689453,0.5225812196731567,0.0,1.0,0.0,0.0,7.0,27.0,3.0,1.0,0.0,0.2136097997426986,-5.465326309204102
VAIWHJBXUXCDIR-UHFFFAOYSA-N,VAIWHJBXUXCDIR,N#CC1=C(N)Oc2cc(O)ccc2C1c1cccs1,geom_drugs,True,batch5,-5.296030521392822,0.2880482077598572,3.8216710090637207,4.367468357086182,1.437540054321289,0.8148530721664429,0.9053905010223388,0.7676295638084412,0.5789473652839661,1.0,2.005763292312622,0.0,0.0,2.6848790645599365,0.1785571873188018,0.0,1.0,0.0,0.0,3.0,13.0,2.0,3.0,0.1605833321809768,0.1624727249145507,-5.296030521392822
VAPWZSAIVBJIEG-UHFFFAOYSA-N,VAPWZSAIVBJIEG,CC1(C)CC(=O)C(C2=NC(C)(C)Cc3ccccc32)=C(O)C1,geom_drugs,True,batch5,-6.131552219390869,0.2426047027111053,3.0294442176818848,2.3447189331054688,1.951479434967041,1.0419784784317017,1.0,1.0,0.5909090638160706,1.0,2.048018455505371,0.0,0.0,1.865215301513672,0.4219005703926086,0.0,0.8560041189193726,0.0,0.0,5.0,21.0,3.0,1.0,0.0,0.1272892206907272,-6.131552219390869
VASUWBRRBNJSQH-UHFFFAOYSA-N,VASUWBRRBNJSQH,S=C(NCc1ccncc1)Nc1ccc(Br)cc1,geom_drugs,True,batch5,-5.466890335083008,0.2935966849327087,1.656460165977478,1.6424797773361206,3.22151517868042,0.8618208169937134,1.0,0.8454599976539612,0.7222222089767456,0.0,2.381248235702514,0.0,0.0,1.5780333280563354,0.5390645861625671,0.0,0.7359974384307861,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.1612377911806106,-5.466890335083008
VBGDKFQXGPPXFG-RIYZIHGNSA-N,VBGDKFQXGPPXFG,CCOC(=O)N/N=C/c1c[nH]c2ccccc12,geom_drugs,True,batch5,-4.200559616088867,0.3798312246799469,2.46567964553833,3.702803611755371,2.7881574630737305,0.7524014115333557,1.0,0.7238799929618835,0.7058823704719543,0.0,2.3724043369293213,0.0,0.0232599880546331,1.5663024187088013,0.5468107461929321,0.0453303419053554,0.7467111349105835,0.0,0.0,3.0,15.0,5.0,2.0,0.1080000028014183,0.1163552179932594,-4.200559616088867
VBGYHNXBLKXTPC-GXDHUFHOSA-N,VBGYHNXBLKXTPC,Cc1ccc(/C=N/NC(=S)N2CCOCC2)cc1,geom_drugs,True,batch5,-5.354062080383301,0.2890139818191528,1.134336233139038,2.794126033782959,2.6108169555664062,0.8711971044540405,1.0,1.0,0.8888888955116272,0.0,2.271576404571533,0.0,0.0,3.548825740814209,0.0,0.0,0.0770654678344726,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.1561091840267181,-5.354062080383301
VBMAOANNQDDIRB-UHFFFAOYSA-N,VBMAOANNQDDIRB,CSc1ccccc1NC(=O)c1onc(C)c1Cl,geom_drugs,True,batch5,-5.073380947113037,0.2719821631908417,3.3437018394470215,4.328914165496826,2.5606701374053955,0.8305949568748474,0.8825097680091858,0.5341983437538147,0.6111111044883728,1.0,1.8914947509765625,0.0,0.0,3.8837368488311768,0.0,0.0,0.2040818184614181,0.0,0.0,4.0,9.0,4.0,2.0,0.0,0.1513150334358215,-5.073380947113037
VBRKQISDMGDNLR-UHFFFAOYSA-N,VBRKQISDMGDNLR,Cc1cnc(NS(=O)(=O)c2ccccc2)c(Br)c1,geom_drugs,True,batch5,-3.6947412490844727,0.3056074678897857,2.3231332302093506,1.7914729118347168,2.0970265865325928,0.8399999737739563,1.0,0.8487329483032227,0.7777777910232544,0.0,2.2177035808563232,0.0,0.0,2.9904534816741943,0.6876881718635559,0.0,0.1880548447370529,1.0,0.8324517011642456,7.0,15.0,4.0,0.0,0.0,0.1455295979976654,-3.6947412490844727
VBWIYMDGYOGPQH-UHFFFAOYSA-N,VBWIYMDGYOGPQH,Cc1ccc(-c2nnc(N3CCCCCC3)c3ccccc23)cc1,geom_drugs,True,batch5,-5.01625919342041,0.2430505007505417,4.093260288238525,4.909371852874756,2.0329651832580566,1.1103368997573853,1.0,0.94516521692276,0.5,1.0,2.0729808807373047,0.0,0.0054165665060281,5.9517011642456055,0.2076660394668579,0.0719214156270027,0.2037791609764099,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.0892981961369514,-5.01625919342041
VCIQGLKXHHUOOL-UHFFFAOYSA-N,VCIQGLKXHHUOOL,CSc1ncc(Cl)c(C(=O)Nc2ccccc2Cl)n1,geom_drugs,True,batch5,-5.989734172821045,0.2895422875881195,0.9138187766075134,2.222158193588257,3.24088716506958,0.8700788617134094,1.0,1.0,0.8947368264198303,0.0,2.2025351524353027,0.0,0.0,2.0125272274017334,0.1356338858604431,0.0,0.7130557894706726,0.0,0.0,5.0,17.0,4.0,1.0,0.0,0.2161550223827362,-5.989734172821045
VCUKLJBJDJFZGO-UHFFFAOYSA-N,VCUKLJBJDJFZGO,COc1ccccc1CNc1ccc2c(c1)CCC2,geom_drugs,True,batch5,-6.069088459014893,0.2697755396366119,2.198925733566284,1.165493369102478,2.0328073501586914,0.8927598595619202,1.0,1.0,0.7368420958518982,1.0,1.9288980960845947,0.0,0.0,3.6117911338806152,0.1395098119974136,0.0,0.2472275346517563,1.0,0.4175309538841247,10.0,25.0,1.0,2.0,0.0,0.1854700297117233,-6.069088459014893
VDTQABLLNHGJNR-UHFFFAOYSA-N,VDTQABLLNHGJNR,O=S(=O)(NCCc1ccccc1)c1cccs1,geom_drugs,True,batch5,-5.281634330749512,0.3227251768112182,1.4093692302703855,2.927953004837036,2.4724860191345215,0.8133620023727417,1.0,0.9711086750030518,0.8823529481887817,0.0,2.3147008419036865,0.0,0.0,1.786159634590149,0.3036263585090637,0.0,0.905078649520874,0.0,0.0,2.0,19.0,3.0,0.0,0.0,0.2206404656171798,-5.281634330749512
VEABBDUXRVQIQY-UHFFFAOYSA-N,VEABBDUXRVQIQY,O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1O,geom_drugs,True,batch5,-2.5498569011688232,0.2998650372028351,5.149694919586182,4.113165378570557,1.0624550580978394,0.7217491269111633,0.6239739656448364,0.3688087165355682,0.4736842215061188,0.0,2.3109018802642822,0.0,0.0,2.461069107055664,0.602117121219635,0.0,0.4614433646202087,0.0,0.0,1.0,5.0,4.0,0.0,0.3880952298641205,0.2885265350341797,-2.5498569011688232
VEDFQDDNPDHDKB-UHFFFAOYSA-N,VEDFQDDNPDHDKB,CC(=O)Nc1ccccc1NC(=O)c1ccccc1,geom_drugs,True,batch5,-5.629619121551514,0.2367393225431442,4.484596252441406,4.223015308380127,0.9522444009780884,0.8337491154670715,0.7893974184989929,0.6460495591163635,0.4736842215061188,2.0,1.8719542026519775,0.0,0.0,4.216978549957275,0.2808904945850372,0.0,0.61897212266922,0.0,0.0,7.0,12.0,2.0,2.0,0.0,0.1624559015035629,-5.629619121551514
VEIHHZQTKYXNQG-UHFFFAOYSA-N,VEIHHZQTKYXNQG,CCc1ccccc1NC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch5,-5.9498209953308105,0.3102160990238189,1.8486777544021609,3.462792158126831,2.389799118041992,0.848372757434845,1.0,1.0,0.7368420958518982,0.0,2.1058545112609863,0.0,0.0209750365465879,3.5624330043792725,0.0,0.0433505624532699,0.5269667506217957,0.0,0.0,9.0,21.0,3.0,2.0,0.0,0.1953348815441131,-5.9498209953308105
VELZFQMCEACGTF-UHFFFAOYSA-N,VELZFQMCEACGTF,COc1ccc(CC(CN)c2ccccc2)cc1,geom_drugs,True,batch5,-6.3495306968688965,0.2774175107479095,2.184213638305664,3.574455738067627,2.1919970512390137,0.8737778067588806,1.0,1.0,0.7777777910232544,2.0,2.0359673500061035,0.0,0.0213421620428562,5.494100570678711,0.0,0.1591036468744278,0.8680746555328369,0.0,0.0,6.0,24.0,2.0,2.0,0.0,0.1990601122379303,-6.3495306968688965
VEOMAYPGEUGWOU-UHFFFAOYSA-N,VEOMAYPGEUGWOU,O=C(Nc1ccccc1)N1CCCCC1c1cccnc1,geom_drugs,True,batch5,-4.8216681480407715,0.2706731557846069,3.0419676303863525,4.371309280395508,2.396847724914551,0.9590537548065186,1.0,0.9192217588424684,0.6190476417541504,0.0,2.3071601390838623,0.0,0.0206114426255226,3.5757689476013184,0.0,0.0427040681242942,0.7345294952392578,0.0,0.0,6.0,16.0,3.0,1.0,0.0,0.1144836992025375,-4.8216681480407715
VEQKLSXZXQMPRN-UHFFFAOYSA-N,VEQKLSXZXQMPRN,CCOC(=O)N1CCN(Cc2cccs2)CC1,geom_drugs,True,batch5,-4.767836570739746,0.3418663442134857,2.6531271934509277,3.989471435546875,2.750136613845825,0.8402580618858337,1.0,0.927359104156494,0.7058823704719543,0.0,2.22705602645874,0.0,0.0809151530265808,3.0958433151245117,0.5299642086029053,0.081134907901287,1.0,0.0,0.0,5.0,21.0,4.0,2.0,0.0,0.1322076767683029,-4.767836570739746
VERNONMBMAGKQP-UHFFFAOYSA-N,VERNONMBMAGKQP,COc1ccc(NC(=O)c2cc(C)no2)cc1,geom_drugs,True,batch5,-5.272277355194092,0.3625005185604095,3.1391940116882324,4.106149196624756,2.8958473205566406,0.7395268678665161,0.9709548354148864,0.7716982960700989,0.6470588445663452,1.0,1.8777213096618652,0.0,0.0,5.0190653800964355,0.2179921865463256,0.0,0.6320305466651917,0.0,0.0,2.0,15.0,3.0,2.0,0.0436000004410743,0.2478424906730651,-5.272277355194092
VFGNSHWYRVEBBV-UHFFFAOYSA-N,VFGNSHWYRVEBBV,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C,geom_drugs,True,batch5,-5.8297319412231445,0.3418664336204529,0.5783112645149231,2.142805814743042,3.0501227378845215,0.8946523070335388,1.0,0.9970521926879884,0.8333333134651184,0.0,2.129335641860962,0.0,0.1395943164825439,3.3466789722442627,0.5950197577476501,0.1403471678495407,0.211656853556633,0.0,0.0,10.0,20.0,4.0,1.0,0.0,0.1512180566787719,-5.8297319412231445
VFJZHAMAJONNBG-UHFFFAOYSA-N,VFJZHAMAJONNBG,CC(NC(=O)c1csc2ccccc12)C1CCCO1,geom_drugs,True,batch5,-5.694180965423584,0.2796203196048736,2.481693983078003,3.7800116539001465,2.300532579421997,0.8931612968444824,1.0,1.0,0.7368420958518982,0.0,2.3221633434295654,0.0,0.0,3.8911287784576416,0.2455355525016784,0.0,1.0,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.1634930521249771,-5.694180965423584
VFMZRUNGMPHSRF-UHFFFAOYSA-N,VFMZRUNGMPHSRF,O=C(COc1ccc2ccccc2c1)NC1CC1,geom_drugs,True,batch5,-6.092423439025879,0.323002278804779,1.2106094360351562,2.677628517150879,3.116788387298584,0.8129605650901794,1.0,1.0,0.8333333134651184,0.0,2.101740598678589,0.0,0.0,4.715541362762451,0.2851493954658508,0.0,0.8942369818687439,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.2745635211467743,-6.092423439025879
VFNBJZDUYCFFLY-CMDGGOBGSA-N,VFNBJZDUYCFFLY,CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch5,-4.699084758758545,0.365056425333023,1.3787440061569214,2.6335337162017822,2.963973045349121,0.7577347755432129,1.0,0.94516521692276,0.8235294222831726,0.0,2.1824254989624023,0.0,0.0,1.7798945903778076,0.2833339869976043,0.0,0.6564399600028992,0.0,0.0,7.0,17.0,4.0,2.0,0.0,0.1322284489870071,-4.699084758758545
VFPYFCBYQRAYFS-RMKNXTFCSA-N,VFPYFCBYQRAYFS,O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cn1,geom_drugs,True,batch5,-5.803186893463135,0.2592524886131286,4.718009948730469,5.3387770652771,2.998612880706787,0.8082007169723511,0.7716982960700989,0.7716982960700989,0.4444444477558136,1.0,1.909411907196045,0.0,0.0,5.710313320159912,0.189444363117218,0.0,0.7146555185317993,0.0,0.0,4.0,15.0,0.0,0.0,0.0,0.1163777559995651,-5.803186893463135
VFTASNNRFPYDCQ-UHFFFAOYSA-N,VFTASNNRFPYDCQ,Cc1ccc(NC(=O)Cn2nc(C)cc2C)cc1,geom_drugs,True,batch5,-5.3558735847473145,0.296633630990982,2.281614065170288,3.591806411743164,2.125746726989746,0.8382795453071594,1.0,0.9232904314994812,0.7222222089767456,1.0,2.0122275352478027,0.0,0.0,3.4286744594573975,0.3961421847343445,0.0,0.739944577217102,0.0,0.0,8.0,19.0,4.0,1.0,0.0,0.1797380000352859,-5.3558735847473145
VFTQGLHBUUJIRA-UHFFFAOYSA-O,VFTQGLHBUUJIRA,COc1cccc(OC)c1C(=O)N1CC[NH2+]CC1,geom_drugs,True,batch5,-5.595278263092041,0.3688153326511383,1.7992340326309204,3.151124954223633,2.326617479324341,0.8495197296142578,1.0,1.0,0.9444444179534912,0.0,2.216851711273194,0.0,0.1526184529066085,3.152618885040283,0.3801637291908264,0.1527041345834732,0.1938102692365646,0.0,0.0,11.0,24.0,5.0,4.0,0.0,0.9208258390426636,-5.595278263092041
VFVGNSWEEQRLRP-UHFFFAOYSA-N,VFVGNSWEEQRLRP,Cc1occc1C(=O)NCCc1cccc(Cl)c1,geom_drugs,True,batch5,-5.379844665527344,0.3050479292869568,2.3393924236297607,3.6306228637695312,2.399224042892456,0.8409462571144104,1.0,0.9970521926879884,0.7222222089767456,0.0,2.116467237472534,0.0,0.0,3.180499315261841,0.0,0.0,0.4946176707744598,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1311506181955337,-5.379844665527344
VGEJYLKQZLDVSY-UHFFFAOYSA-O,VGEJYLKQZLDVSY,COc1ccccc1OCC#CC[NH+]1CCCC1,geom_drugs,True,batch5,-5.0612382888793945,0.30903360247612,0.5074449181556702,1.9450777769088743,3.274131774902344,0.8768172264099121,1.0,1.0,0.8333333134651184,0.0,2.292043924331665,0.0,0.0502232946455478,4.321535110473633,0.0,0.1375636011362075,0.5879150629043579,0.0,0.0,4.0,24.0,3.0,2.0,0.0,0.1635222882032394,-5.0612382888793945
VGFPYDAFDSFDFC-UHFFFAOYSA-N,VGFPYDAFDSFDFC,O=S(=O)(Nc1ncccn1)c1ccc(Cl)cc1,geom_drugs,True,batch5,-3.3583364486694336,0.3353171944618225,3.377035856246948,2.99074649810791,2.8296988010406494,0.7457777857780457,0.8823896646499634,0.47258260846138,0.6470588445663452,1.0,1.8782334327697752,0.0,0.0,3.194780111312866,0.632375955581665,0.0,0.721846342086792,1.0,0.5215551257133484,4.0,9.0,5.0,0.0,0.1991666704416275,0.1717437207698822,-3.3583364486694336
VGIZOWKLYOGKOD-UHFFFAOYSA-N,VGIZOWKLYOGKOD,O=C1CCCC2=C1C(c1ccccc1)CC(=O)N2c1ccc(F)cc1F,geom_drugs,True,batch5,-4.743534564971924,0.177241712808609,5.491143226623535,6.113568305969238,1.960281252861023,1.0982939004898071,0.7457547783851624,0.7457547783851624,0.3076923191547394,1.0,1.825359582901001,0.0,0.0,6.411246299743652,0.0980008542537689,0.0,0.7343920469284058,0.0,0.0,2.0,13.0,0.0,1.0,0.0,0.1984159052371978,-4.743534564971924
VGTLRNPQZKPXHY-UHFFFAOYSA-N,VGTLRNPQZKPXHY,Clc1ccc(-c2c[n+](Cc3ccc(Br)cc3)c3n2CCCCC3)cc1,geom_drugs,True,batch5,-4.807089328765869,0.2500609159469604,4.332448959350586,4.18641471862793,1.1130088567733765,1.2036129236221311,1.0,1.0,0.5199999809265137,0.0,2.118521928787231,0.0,0.0,5.427017688751221,0.365597516298294,0.0,0.6508339643478394,0.0,0.0,4.0,19.0,1.0,0.0,0.0,0.1129910126328468,-4.807089328765869
VGYPKWOTGLVTCY-UHFFFAOYSA-N,VGYPKWOTGLVTCY,CSc1ccccc1C(=O)NCc1ccccc1C,geom_drugs,True,batch5,-5.130384922027588,0.262099951505661,2.335057258605957,3.698785781860352,2.4514222145080566,0.91483873128891,1.0,1.0,0.6842105388641357,1.0,2.078186273574829,0.0,0.0,3.654964685440063,0.3788421154022217,0.0,0.2245531529188156,0.0,0.0,8.0,20.0,2.0,1.0,0.0,0.1459050476551056,-5.130384922027588
VGYSLCUCVSTQSD-UHFFFAOYSA-N,VGYSLCUCVSTQSD,COC(=O)CCc1nc2ccccc2[nH]c1=O,geom_drugs,True,batch5,-6.40895938873291,0.3878202140331268,1.120081067085266,2.6411125659942627,2.795520067214966,0.741218626499176,1.0,0.9929835200309752,0.9411764740943908,0.0,2.2097222805023193,0.0,0.0209350138902664,1.429887294769287,0.7376195192337036,0.0458212420344352,1.0,0.0,0.0,6.0,18.0,5.0,2.0,0.2008333355188369,0.1294089257717132,-6.40895938873291
VHEUCKHHJUKLKQ-UHFFFAOYSA-N,VHEUCKHHJUKLKQ,CCCCCn1c(=S)[nH]c2ncccc2c1=O,geom_drugs,True,batch5,-4.6607441902160645,0.3185916244983673,2.9454538822174072,4.240629196166992,2.3516640663146973,0.8050179481506348,1.0,0.949233889579773,0.7647058963775635,1.0,1.910495042800903,0.0,0.0,4.195403575897217,0.3678990006446838,0.0,0.5848217010498047,0.0,0.0,8.0,20.0,3.0,1.0,0.0,0.1984869986772537,-4.6607441902160645
VHGCDTVCOLNTBX-QGZVFWFLSA-O,VHGCDTVCOLNTBX,C[NH2+]CC[C@@H](Oc1ccccc1C)c1ccccc1,geom_drugs,True,batch5,-5.572991371154785,0.2507877945899963,3.0045883655548096,3.9411933422088623,2.032404661178589,0.93794983625412,1.0,1.0,0.6315789222717285,2.0,1.684185266494751,0.0,0.011073256842792,5.940788745880127,0.2768092751502991,0.1448445171117782,1.0,0.0,0.0,6.0,22.0,1.0,2.0,0.0,0.1920953840017318,-5.572991371154785
VHGCDTVCOLNTBX-UHFFFAOYSA-O,VHGCDTVCOLNTBX,C[NH2+]CCC(Oc1ccccc1C)c1ccccc1,geom_drugs,True,batch5,-5.325539588928223,0.2736572623252868,3.2195210456848145,3.72015118598938,1.520798921585083,0.9437132477760316,1.0,1.0,0.6315789222717285,1.0,1.768294334411621,0.0,0.0426083616912364,5.360140800476074,0.3340170085430145,0.136811301112175,1.0,0.0,0.0,6.0,22.0,1.0,2.0,0.0,0.1353562474250793,-5.325539588928223
VHLNMRCAXRWHOK-DEDYPNTBSA-N,VHLNMRCAXRWHOK,CC12CCC3C(CCC4C/C(=N/O)CCC43C)C1CCC2O,geom_drugs,True,batch5,-6.041746139526367,0.2510380744934082,3.1560659408569336,3.752683401107788,1.7473841905593872,1.1111971139907837,1.0,1.0,0.6818181872367859,0.0,2.1170694828033447,0.0,0.0009708608849905,7.575204372406006,0.4825554192066192,0.1162835583090782,1.0,0.0,0.0,8.0,31.0,1.0,1.0,0.0,0.1475822776556015,-6.041746139526367
VHSYKNQRCQZRPJ-UHFFFAOYSA-N,VHSYKNQRCQZRPJ,Cc1cccc(CC(=O)NC2CCCCCC2)c1,geom_drugs,True,batch5,-5.415875434875488,0.2729821801185608,1.2770240306854248,2.7375059127807617,3.134331464767456,0.912028670310974,1.0,1.0,0.8333333134651184,0.0,2.225506544113159,0.0,0.0,2.744556188583374,0.0,0.0,0.6623679995536804,0.0,0.0,0.0,24.0,2.0,0.0,0.0,0.1435394436120987,-5.415875434875488
VHUBZFLMNOXBJF-UHFFFAOYSA-N,VHUBZFLMNOXBJF,COc1cc(N)ccc1NC(=O)c1cccs1,geom_drugs,True,batch5,-5.930721759796143,0.3372974991798401,1.8298389911651611,3.1206393241882324,2.1534647941589355,0.7673978209495544,1.0,0.8195165395736694,0.7647058963775635,2.0,2.0178256034851074,0.0,0.0,3.9243130683898926,0.2959528565406799,0.0,0.0757995694875717,1.0,0.950206696987152,9.0,15.0,4.0,3.0,0.0724999979138374,0.3647440969944,-5.930721759796143
VIDYVRMUWBNYCT-UHFFFAOYSA-N,VIDYVRMUWBNYCT,NC(=S)NN=C(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,-5.22280740737915,0.3033013641834259,3.8474838733673096,4.090925216674805,1.1862133741378784,0.827526867389679,1.0,0.8932783007621765,0.6666666865348816,1.0,1.91878879070282,0.0,0.0,6.063202857971191,0.2827301919460296,0.0,0.6745939254760742,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.1475472003221511,-5.22280740737915
VIRJJLWLDNHMPB-UHFFFAOYSA-N,VIRJJLWLDNHMPB,Cc1[nH]nc2c1C(c1cccs1)C(C#N)=C(N)O2,geom_drugs,True,batch5,-3.9396603107452393,0.2584157288074493,4.612255573272705,3.4794352054595947,0.6534936428070068,0.7766881585121155,0.6339035630226135,0.5463443398475647,0.3888888955116272,0.0,2.3986518383026123,0.0,0.0,4.579108715057373,0.8740156888961792,0.0,0.8465898633003235,0.0,0.0,3.0,9.0,0.0,2.0,0.0,0.3652088344097137,-3.9396603107452393
VIVZOGOGPGFSSR-UHFFFAOYSA-N,VIVZOGOGPGFSSR,O=C(Nc1cccc(C(F)(F)F)c1)c1cc[n+]([O-])cc1,geom_drugs,True,batch5,-6.4375104904174805,0.2860188484191894,4.321275234222412,4.832406044006348,1.0577197074890137,0.804444432258606,0.8595577478408813,0.7721186280250549,0.550000011920929,1.0,1.955614686012268,0.0,0.0047257668338716,2.406158447265625,0.0,0.0110642928630113,0.4590492844581604,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.233692780137062,-6.4375104904174805
VJAVIGCLFFDMRS-UHFFFAOYSA-N,VJAVIGCLFFDMRS,Cc1ccc(NC(=O)CC(C)N2CCCC2)cc1,geom_drugs,True,batch5,-5.4912519454956055,0.3274892568588257,1.746463418006897,3.0262060165405273,2.2587735652923584,0.8954265117645264,1.0,1.0,0.7777777910232544,0.0,2.1419520378112793,0.0,0.1082970425486564,3.6880407333374023,0.5656313300132751,0.1149415597319603,0.847886323928833,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1462780386209488,-5.4912519454956055
VJLYCVOUJOQNNU-UHFFFAOYSA-N,VJLYCVOUJOQNNU,CC(C)C(=O)Nc1cc(C(F)(F)F)ccc1-n1ccnc1,geom_drugs,True,batch5,-6.373366832733154,0.2614131867885589,3.322646141052246,4.168671131134033,1.7526637315750122,0.8992401361465454,0.9688716530799866,0.8199369311332703,0.6190476417541504,1.0,1.7847986221313477,0.0,0.0041176755912601,2.1720991134643555,0.0,0.0107250390574336,0.5940394401550293,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1897856742143631,-6.373366832733154
VJOADGFNWKRPBG-UHFFFAOYSA-N,VJOADGFNWKRPBG,CSc1cc(-c2ccc(Cl)cc2)[nH]c(=O)c1C#N,geom_drugs,True,batch5,-5.7540693283081055,0.3030018210411072,3.5539779663085938,4.315855503082275,1.8821537494659424,0.8160859942436218,0.9685714244842528,0.8811323046684265,0.6111111044883728,1.0,1.9974170923233032,0.0,0.0,6.209541320800781,0.1616895794868469,0.0,0.6984642744064331,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.1416039317846298,-5.7540693283081055
VJZWWUWRSXAFET-UHFFFAOYSA-N,VJZWWUWRSXAFET,O=C(Nc1ccccc1)C1(c2cccs2)CCOCC1,geom_drugs,True,batch5,-4.859921455383301,0.2576185166835785,3.755594968795776,3.7036051750183105,1.081027865409851,0.9306380152702332,1.0,0.8932783007621765,0.6000000238418579,1.0,2.045952558517456,0.0,0.0,4.194553375244141,0.3480808138847351,0.0,0.1624940335750579,0.0,0.0,9.0,16.0,2.0,1.0,0.0,0.1371784508228302,-4.859921455383301
VKADVNQPILSEDF-UHFFFAOYSA-N,VKADVNQPILSEDF,O=C(c1ccco1)N1CCN=C1SCc1ccccc1Cl,geom_drugs,True,batch5,-5.736834526062012,0.2797958254814148,1.849656343460083,3.1524899005889893,2.350907564163208,0.9564731121063232,1.0,1.0,0.8095238208770752,0.0,2.340981960296631,0.0,0.0398231334984302,3.67980694770813,0.0,0.0843646749854087,0.5619221329689026,0.0,0.0,11.0,23.0,3.0,1.0,0.0,0.196620836853981,-5.736834526062012
VKCLNFRLTCNFAZ-UHFFFAOYSA-O,VKCLNFRLTCNFAZ,CC(C)[NH+](C)CCOC(=O)c1ccccc1Br,geom_drugs,True,batch5,-6.156989097595215,0.2976497411727905,0.5064465999603271,1.3866009712219238,2.996093511581421,0.8819498419761658,1.0,1.0,0.9411764740943908,0.0,2.169414758682251,0.0,0.0299247577786445,1.1809420585632324,0.7371641993522644,0.08291657269001,1.0,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.1367053836584091,-6.156989097595215
VKGYJVBCANLZDH-UHFFFAOYSA-N,VKGYJVBCANLZDH,CC(=O)Nc1ccc(N2C(=O)CCC2=O)cc1C,geom_drugs,True,batch5,-6.800881385803223,0.3361384272575378,2.261138677597046,1.774741768836975,2.2640419006347656,0.7946953177452087,1.0,0.9192217588424684,0.7222222089767456,0.0,2.4013712406158447,0.0,0.0,1.994693160057068,0.2224859148263931,0.0,0.7461585998535156,0.0,0.0,1.0,17.0,3.0,1.0,0.0648000016808509,0.1474631577730178,-6.800881385803223
VKHAHZOOUSRJNA-GCNJZUOMSA-N,VKHAHZOOUSRJNA,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,geom_drugs,True,batch5,-5.419323444366455,0.2399999946355819,5.070259094238281,5.476822376251221,1.3560101985931396,1.5259068012237549,1.0,1.0,0.34375,1.0,1.8479208946228027,0.0,0.0,7.317797660827637,0.0426043644547462,0.0,0.7628850340843201,0.0,0.0,8.0,23.0,1.0,1.0,0.0,0.202197790145874,-5.419323444366455
VKHQIJDIKYMENF-WTKPLQERSA-N,VKHQIJDIKYMENF,N/C(=C\C(=O)c1cc(Cl)ccc1O)C(Cl)(Cl)Cl,geom_drugs,True,batch5,-3.9574830532073975,0.2417977005243301,4.874216079711914,5.61085844039917,1.5091222524642944,0.815340518951416,0.6817218661308289,0.6817218661308289,0.4705882370471954,0.0,2.1130118370056152,0.0,0.0,5.717714309692383,0.0,0.0,0.6326529383659363,0.0,0.0,1.0,11.0,0.0,2.0,0.0,0.4113536179065704,-3.9574830532073975
VKJJBAOUCOSHBQ-UHFFFAOYSA-N,VKJJBAOUCOSHBQ,CCN(CC)CCN1c2ccccc2Sc2ccc3ccccc3c21,geom_drugs,True,batch5,-3.6177144050598145,0.2660496234893799,5.094709396362305,5.536673545837402,1.729243516921997,1.1909390687942505,1.0,0.953302562236786,0.3600000143051147,0.0,2.1597418785095215,0.0,0.0354763343930244,4.154137134552002,0.2738603353500366,0.089086465537548,0.4999288320541382,0.0,0.0,4.0,21.0,1.0,2.0,0.0,0.1325649470090866,-3.6177144050598145
VKWISRPHBHBRKI-PTNGSMBKSA-N,VKWISRPHBHBRKI,Cn1c2c([n+]([O-])c1-c1ccccc1)CCC/C2=N/O,geom_drugs,True,batch5,-6.857635974884033,0.3103095591068268,2.556974172592163,3.8921432495117183,2.3043336868286133,0.8386236429214478,1.0,1.0,0.7368420958518982,0.0,2.17279052734375,0.0,0.0086268447339534,5.858789443969727,0.0,0.1010197475552558,0.7600414752960205,0.0,0.0,6.0,19.0,3.0,1.0,0.0445999987423419,0.4152714908123016,-6.857635974884033
VKXHPQGOQADXGT-UHFFFAOYSA-N,VKXHPQGOQADXGT,OCCSc1nc(-c2ccccc2)nc2c1CCC2,geom_drugs,True,batch5,-5.403079986572266,0.2724949419498443,3.176581859588623,4.160271167755127,1.9881412982940672,0.8859641551971436,1.0,0.86733478307724,0.6842105388641357,1.0,1.6454353332519531,0.0,0.0,6.785176753997803,0.0,0.0,1.0,0.0,0.0,3.0,14.0,2.0,0.0,0.0,0.1247025951743125,-5.403079986572266
VLESQIGWHYXPFZ-UHFFFAOYSA-N,VLESQIGWHYXPFZ,COc1ccc(CC(=O)NC2CC2)cc1OC,geom_drugs,True,batch5,-5.4876580238342285,0.3153789341449737,1.617499828338623,3.015082836151123,2.301168918609619,0.8095483779907227,1.0,1.0,0.8823529481887817,1.0,1.9611159563064575,0.0,0.0,4.015326499938965,0.4397753775119781,0.0,0.8559229373931885,0.0,0.0,6.0,22.0,4.0,3.0,0.0,0.1730416864156723,-5.4876580238342285
VLJWDLOTMYGPSY-UHFFFAOYSA-N,VLJWDLOTMYGPSY,Cn1nccc1NC(=O)Nc1cccc(Br)c1,geom_drugs,True,batch5,-4.200656890869141,0.330125629901886,3.0030713081359863,4.042244911193848,2.495316982269287,0.7753118276596069,0.8782477974891663,0.5244695544242859,0.5882353186607361,0.0,2.1734018325805664,0.0,0.021204637363553,3.5813403129577637,0.0,0.0439794361591339,0.7831907272338867,0.0,0.0,2.0,11.0,5.0,0.0,0.0,0.1437263488769531,-4.200656890869141
VLRPZYKHEZBJEL-DUXPYHPUSA-N,VLRPZYKHEZBJEL,C/C=C/C(=O)OCC(=O)Nc1cccc(Br)c1,geom_drugs,True,batch5,-4.449409008026123,0.3352720737457275,2.307781934738159,1.743862867355347,2.9324920177459717,0.8018637895584106,0.9749765992164612,0.7198113203048706,0.7058823704719543,1.0,1.8979893922805784,0.0,0.0459170639514923,2.851118326187134,0.7086520791053772,0.0473357774317264,0.3223877847194671,0.0,0.0,6.0,13.0,4.0,2.0,0.0,0.1300448179244995,-4.449409008026123
VLSJGDUOMYWSIU-UHFFFAOYSA-N,VLSJGDUOMYWSIU,O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCCCC1,geom_drugs,True,batch5,-4.4675493240356445,0.2615468204021454,4.2502875328063965,3.904907464981079,2.569349765777588,0.9583656191825868,1.0,0.8414514064788818,0.523809552192688,0.0,2.560709238052368,0.0,5.1328148401807994e-05,7.578573703765869,0.1918058693408966,0.0123865082859992,0.4193054139614105,0.0,0.0,6.0,19.0,3.0,0.0,0.0,0.1200335919857025,-4.4675493240356445
VLXQNFHVIMKNHX-UHFFFAOYSA-N,VLXQNFHVIMKNHX,OCCN(Cc1ccccc1)Cc1cccc(F)c1,geom_drugs,True,batch5,-6.58367919921875,0.3138315975666046,3.606468915939331,4.469995498657227,1.9640649557113647,0.892329752445221,1.0,0.9480178356170654,0.5789473652839661,2.0,1.785422682762146,0.0,0.1197534874081611,3.747073411941528,0.5336177945137024,0.1290574669837951,1.0,0.0,0.0,5.0,19.0,1.0,2.0,0.0,0.2020862102508545,-6.58367919921875
VMIOFZFIOOEUFH-UHFFFAOYSA-N,VMIOFZFIOOEUFH,Cc1[nH]c2ccccc2c1C(=O)CN1CCCCC1C,geom_drugs,True,batch5,-6.481664657592773,0.2766254842281341,0.2650861740112304,1.5864524841308594,3.1742985248565674,0.95988529920578,1.0,1.0,0.8999999761581421,1.0,1.7877483367919922,0.0,0.0563953556120395,3.910457134246826,0.0,0.1279604583978653,0.2770650088787079,0.0,0.0,4.0,30.0,3.0,2.0,0.0,0.3337816596031189,-6.481664657592773
VMTJYQVFDISMEU-UHFFFAOYSA-N,VMTJYQVFDISMEU,CCOc1ccccc1OCCN1CCCC1,geom_drugs,True,batch5,-5.67877721786499,0.3317919373512268,1.0479989051818848,1.5708478689193726,3.068803310394287,0.849949836730957,1.0,1.0,1.0,0.0,2.1466948986053467,0.0,0.070874847471714,2.583782196044922,0.4752333164215088,0.0779327824711799,1.0,0.0,0.0,13.0,30.0,3.0,3.0,0.0,0.2711119353771209,-5.67877721786499
VNLSSYQCXNDMAT-UHFFFAOYSA-N,VNLSSYQCXNDMAT,NNC(=O)c1cc(C2CC2)nc2ccc(Br)cc12,geom_drugs,True,batch5,-4.5159592628479,0.2303545475006103,4.488034248352051,4.623231887817383,1.073513388633728,0.8232544660568237,0.6971408128738403,0.6971408128738403,0.4444444477558136,1.0,1.9643290042877195,0.0,0.0,5.45124626159668,0.4844490885734558,0.0,0.7257404327392578,2.0,1.2636001110076904,7.0,11.0,0.0,0.0,0.0,0.1439471542835235,-4.5159592628479
VNSVQTGIKLTTQJ-UHFFFAOYSA-N,VNSVQTGIKLTTQJ,c1ccc(CN2CCC3(CC2)Nc2ccccc2S3)cc1,geom_drugs,True,batch5,-6.282161235809326,0.2681083381175995,2.343235969543457,3.4242374897003174,2.2194664478302,0.9951828122138976,1.0,1.0,0.7142857313156128,0.0,2.296675682067871,0.0,0.0264169182628393,5.17938232421875,0.1551026701927185,0.140701487660408,0.1787590086460113,0.0,0.0,5.0,24.0,2.0,2.0,0.0,0.137365385890007,-6.282161235809326
VNXFYYPRWAWORE-UHFFFAOYSA-N,VNXFYYPRWAWORE,CCC(CC)NC(=O)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch5,-6.388420104980469,0.2953279018402099,0.9247648119926452,2.4153542518615723,2.9298760890960693,0.8679856657981873,1.0,1.0,0.8947368264198303,0.0,2.1323537826538086,0.0,0.0106298709288239,2.2808825969696045,0.0,0.0262590162456035,0.8773049712181091,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.3391719162464142,-6.388420104980469
VNZXSJQNVSXVND-UHFFFAOYSA-N,VNZXSJQNVSXVND,OCCOCCn1c2ccccc2c2ccccc21,geom_drugs,True,batch5,-3.4668030738830566,0.2605910003185272,4.623391628265381,4.878767013549805,1.2025513648986816,0.8654910326004028,0.8753182888031006,0.676061749458313,0.4736842215061188,0.0,2.3797945976257324,0.0,0.0,3.248709201812744,0.008612391538918,0.0,0.7138307094573975,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1558281183242797,-3.4668030738830566
VONBSZVCFHEBKP-UHFFFAOYSA-N,VONBSZVCFHEBKP,CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1,geom_drugs,True,batch5,-5.62774658203125,0.3280322551727295,1.2547186613082886,2.8020315170288086,2.692843437194824,0.9312401413917542,1.0,1.0,0.8500000238418579,0.0,2.2253432273864746,0.0,0.1345979273319244,3.515934467315674,0.4642230570316314,0.1379988938570022,0.4787929654121399,0.0,0.0,8.0,25.0,4.0,1.0,0.0,0.1948099881410598,-5.62774658203125
VOOXXBSSKCXNNS-MDWZMJQESA-N,VOOXXBSSKCXNNS,Cc1ccccc1/C=N/N=C1/NC(=O)CCS1,geom_drugs,True,batch5,-6.464782238006592,0.3424008190631866,0.2882786393165588,1.8764532804489136,3.3426902294158936,0.7864086031913757,1.0,1.0,0.9411764740943908,0.0,2.1313893795013428,0.0,0.0,5.27730131149292,0.1729240119457245,0.0,0.8185818195343018,0.0,0.0,2.0,20.0,3.0,0.0,0.0,0.1419799029827118,-6.464782238006592
VOPNGNNIEQNNQN-UHFFFAOYSA-O,VOPNGNNIEQNNQN,FC(F)Sc1ccc([NH2+]C2=NCCCCC2)cc1,geom_drugs,True,batch5,-5.0388970375061035,0.2941958308219909,0.6678380370140076,1.5182111263275146,3.386280059814453,0.8606451749801636,1.0,1.0,0.8333333134651184,0.0,2.2592718601226807,0.0,0.0,5.227365493774414,0.3874298334121704,0.0,0.4561288356781006,0.0,0.0,2.0,24.0,2.0,1.0,0.0,0.0737937241792678,-5.0388970375061035
VPIAMVJQJJHOFF-UHFFFAOYSA-N,VPIAMVJQJJHOFF,CN1C(=O)CSC1=Nc1cccc(C(=O)O)c1,geom_drugs,True,batch5,-4.565982818603516,0.3682763576507568,3.823028564453125,3.1415443420410156,2.2150888442993164,0.7450322508811951,0.8906340003013611,0.598231315612793,0.5882353186607361,0.0,2.1445910930633545,0.0,0.0451016686856746,1.6733845472335815,0.5148109197616577,0.0807661488652229,0.5820019245147705,0.0,0.0,5.0,12.0,3.0,0.0,0.0996999964118003,0.2922066152095794,-4.565982818603516
VPIJHXLGSJOKGZ-UHFFFAOYSA-N,VPIJHXLGSJOKGZ,Cc1cc(C)nc(NC(=S)Nc2ccccc2)n1,geom_drugs,True,batch5,-5.076768398284912,0.3030080497264862,2.9568393230438232,3.627799034118652,1.9357541799545288,0.8279856443405151,1.0,0.6979365348815918,0.6666666865348816,1.0,1.8614561557769775,0.0,0.0,2.305931329727173,0.0,0.0,0.7909367680549622,0.0,0.0,7.0,14.0,4.0,2.0,0.0,0.1909142136573791,-5.076768398284912
VPKUSXKFSBUBSQ-UHFFFAOYSA-N,VPKUSXKFSBUBSQ,O=C(Nc1ccccc1)N(O)c1ccc(Cl)cc1,geom_drugs,True,batch5,-6.031651020050049,0.3335345387458801,2.1623551845550537,3.1504874229431152,3.0923094749450684,0.7971899509429932,1.0,0.8195165395736694,0.7222222089767456,1.0,1.700676679611206,0.0,0.0205494705587625,2.7282986640930176,0.0,0.043449867516756,0.7045645713806152,0.0,0.0,4.0,14.0,4.0,1.0,0.0,0.2480807602405548,-6.031651020050049
VPQWRDCZAJXRPF-UHFFFAOYSA-N,VPQWRDCZAJXRPF,S=C(NCc1cccnc1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch5,-5.96192741394043,0.2673736214637756,3.176448345184326,4.15764045715332,2.0497097969055176,0.8991541266441345,1.0,0.6979365348815918,0.5789473652839661,1.0,2.054266929626465,0.0,0.0,3.788148880004883,0.0,0.0,0.4019933342933655,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.2024501860141754,-5.96192741394043
VPUGNBWVJHYAQX-UHFFFAOYSA-N,VPUGNBWVJHYAQX,O=C(NCc1ccccn1)Nc1ccccc1,geom_drugs,True,batch5,-5.406039237976074,0.3656541109085083,1.990112543106079,3.5207269191741943,2.443974256515503,0.7556989192962646,1.0,0.8454599976539612,0.7647058963775635,1.0,2.098618268966675,0.0,0.019898984581232,3.688222646713257,0.0,0.0422416292130947,0.1232653707265853,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.1554889529943466,-5.406039237976074
VPVASRYLMYMBTI-UHFFFAOYSA-N,VPVASRYLMYMBTI,O=c1nc(N2CCCC2)nc(N2CCCC2)[nH]1,geom_drugs,True,batch5,-4.535135269165039,0.3117063641548157,4.10940408706665,4.345800399780273,1.117888331413269,0.7721290588378906,0.8605486750602722,0.6501182317733765,0.529411792755127,1.0,1.968544602394104,0.0,0.0067429793998599,5.4235358238220215,0.1721695661544799,0.0464175157248973,0.3557843863964081,0.0,0.0,6.0,14.0,3.0,1.0,0.0426666662096977,0.1183341816067695,-4.535135269165039
VPWOVZXCTOWNDQ-UHFFFAOYSA-N,VPWOVZXCTOWNDQ,CC(c1n[nH]c(=S)n1-c1ccccc1)N1CCCCC1,geom_drugs,True,batch5,-3.9082388877868657,0.2888023257255554,4.2339253425598145,3.828491449356079,0.7362523078918457,0.9632688164711,1.0,0.953302562236786,0.550000011920929,0.0,2.3529207706451416,0.0,0.062555506825447,3.4808735847473145,0.0,0.1276030093431472,0.830592155456543,0.0,0.0,10.0,22.0,3.0,1.0,0.0,0.1330605894327163,-3.9082388877868657
VPYFTZFZZPAUKX-UHFFFAOYSA-N,VPYFTZFZZPAUKX,CC1=NCCN1S(=O)(=O)c1ccc(Br)c(C)c1,geom_drugs,True,batch5,-5.186424255371094,0.324603259563446,1.2179749011993408,2.7489986419677734,2.836038589477539,0.8266093134880066,1.0,1.0,0.9411764740943908,0.0,2.1046383380889893,0.0,0.0238067153841257,0.8938342332839966,0.8674383759498596,0.0899782329797744,1.0,0.0,0.0,8.0,22.0,4.0,0.0,0.0,0.2432959228754043,-5.186424255371094
VPZMCPGOZOYGHR-UHFFFAOYSA-N,VPZMCPGOZOYGHR,CCOC(=O)CSc1nc2ccc(C)cc2[nH]1,geom_drugs,True,batch5,-4.84666633605957,0.3431913256645202,2.2190728187561035,1.274869084358215,2.035702705383301,0.7970466017723083,1.0,0.9192217588424684,0.8235294222831726,1.0,2.025768280029297,0.0,0.0417735315859317,3.793621301651001,0.7585648894309998,0.0456206053495407,0.6518559455871582,1.0,0.9746637344360352,6.0,17.0,3.0,2.0,0.0,0.0693351328372955,-4.84666633605957
VQOCCTAPSDVOOO-UHFFFAOYSA-N,VQOCCTAPSDVOOO,O=C1CN(C(=O)COc2ccccc2)CCN1,geom_drugs,True,batch5,-6.323379039764404,0.362515389919281,1.2251163721084597,2.7712271213531494,3.128812074661255,0.7608888745307922,1.0,1.0,0.8235294222831726,0.0,2.288120746612549,0.0,0.0,3.2713301181793213,0.0,0.0,0.7110310196876526,0.0,0.0,1.0,22.0,3.0,1.0,0.0,0.1474816650152206,-6.323379039764404
VQQMWAPCKOMOKF-OVCLIPMQSA-N,VQQMWAPCKOMOKF,Oc1ccc(Br)cc1/C=N/Nc1ccccn1,geom_drugs,True,batch5,-5.372118949890137,0.3449578285217285,1.0735905170440674,2.1929616928100586,3.270632743835449,0.7659928202629089,0.9861504435539246,0.6938678622245789,0.7058823704719543,1.0,1.968012452125549,0.0,0.0,2.3570849895477295,0.0601161643862724,0.0,0.7596883177757263,0.0,0.0,3.0,12.0,4.0,1.0,0.0,0.1373715996742248,-5.372118949890137
VQRBPTSGZJXJBC-UHFFFAOYSA-O,VQRBPTSGZJXJBC,O=C(CC[NH+]1CCOCC1)N1c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch5,-3.845479965209961,0.2717245519161224,3.3951587677001953,4.300841331481934,1.8822590112686155,1.157132625579834,1.0,0.9014156460762024,0.4799999892711639,0.0,2.179086208343506,0.0,0.0478278212249279,2.4235129356384277,0.0,0.1112175062298774,0.1482531726360321,0.0,0.0,11.0,20.0,4.0,2.0,0.0,0.1411418318748474,-3.845479965209961
VQSAXVSEVWYFRS-UHFFFAOYSA-N,VQSAXVSEVWYFRS,COCCNC(=O)c1snc2ccc(Cl)cc12,geom_drugs,True,batch5,-4.127749443054199,0.3385454416275024,3.674699306488037,4.17879581451416,1.3352103233337402,0.7914838790893555,1.0,0.7238799929618835,0.6470588445663452,0.0,2.4414775371551514,0.0,0.0,3.5876715183258057,0.0,0.0,0.5580971240997314,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1148724853992462,-4.127749443054199
VQXJTNXJSNLNEM-UHFFFAOYSA-N,VQXJTNXJSNLNEM,Cc1cc(=O)oc(C)c1C(=O)Nc1cccc(F)c1,geom_drugs,True,batch5,-5.621962070465088,0.2816461622714996,4.0260210037231445,3.890385389328003,0.5830946564674377,0.8112114667892456,0.8660117387771606,0.7226638793945312,0.5263158082962036,1.0,2.024359941482544,0.0,0.0020608415361493,6.726779937744141,0.6074107885360718,0.0461851581931114,0.677775502204895,0.0,0.0,6.0,14.0,2.0,2.0,0.0,0.1478574424982071,-5.621962070465088
VRAZYDKVCRLSEA-UHFFFAOYSA-N,VRAZYDKVCRLSEA,CC(=O)Cc1nsc(Nc2ccc(Cl)cc2)n1,geom_drugs,True,batch5,-5.854013919830322,0.3349591493606567,2.598417282104492,3.700730800628662,2.655641794204712,0.7830824255943298,1.0,0.6719930768013,0.7058823704719543,1.0,1.8073278665542605,0.0,0.0,3.104517936706543,0.0,0.0,0.2637360990047455,0.0,0.0,5.0,13.0,4.0,1.0,0.0,0.1832011938095092,-5.854013919830322
VRHNANJHHIYHQJ-GXDHUFHOSA-N,VRHNANJHHIYHQJ,CC(C)C(=O)NC(=S)/C=C1/N(C)c2ccccc2C1(C)C,geom_drugs,True,batch5,-6.829257011413574,0.2525137066841125,1.518689751625061,3.224947690963745,2.37321400642395,1.0437849760055542,1.0,1.0,0.8095238208770752,0.0,2.2127153873443604,0.0,0.0,4.9687981605529785,0.4433185458183288,0.0,0.7893325686454773,0.0,0.0,12.0,27.0,2.0,2.0,0.0,0.2617934942245483,-6.829257011413574
VRNISOXPCNGGKQ-UHFFFAOYSA-N,VRNISOXPCNGGKQ,Cc1cccc(NCc2cc(Cl)cc(Cl)c2O)n1,geom_drugs,True,batch5,-5.425764083862305,0.3596999049186706,2.2292160987854004,1.991037368774414,2.6146199703216553,0.8420071601867676,1.0,0.94516521692276,0.7222222089767456,1.0,2.04701828956604,0.0,0.1450559943914413,2.5966970920562744,0.7027574777603149,0.1588743180036544,1.0,1.0,0.3934666514396667,6.0,18.0,3.0,1.0,0.0,0.0942744389176368,-5.425764083862305
VRQNIXXYXDJWQS-SSZFMOIBSA-N,VRQNIXXYXDJWQS,CC1=C/C(=N\NC(=S)NCc2ccccc2)CC1,geom_drugs,True,batch5,-4.6177873611450195,0.2741690874099731,3.851887464523315,4.828620433807373,3.27805233001709,0.8742652535438538,0.9863174557685852,0.7238799929618835,0.5555555820465088,1.0,1.923110008239746,0.0,0.0,3.5562784671783447,0.0,0.0,0.786803126335144,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1369569152593612,-4.6177873611450195
VRTDEXKIRBVQDA-UHFFFAOYSA-N,VRTDEXKIRBVQDA,O=C(NCc1ccco1)c1sc2cccc(F)c2c1Cl,geom_drugs,True,batch5,-5.278112888336182,0.2837569117546081,0.0643725022673606,1.7131383419036863,3.411975860595703,0.861505389213562,1.0,0.9277344346046448,0.800000011920929,1.0,2.027228832244873,0.0,0.0,1.4237059354782104,0.5928681492805481,0.0,1.0,1.0,0.3537617623806,7.0,14.0,3.0,2.0,0.0,0.1644171476364135,-5.278112888336182
VRUGABRQMCDITK-BQYQJAHWSA-N,VRUGABRQMCDITK,O=C(/C=C/c1ccccc1Cl)NCc1cccs1,geom_drugs,True,batch5,-5.560667514801025,0.2979522943496704,2.5963845252990723,4.080852508544922,2.477123498916626,0.8535053730010986,1.0,0.7976417541503906,0.6111111044883728,0.0,2.4356706142425537,0.0,0.0,2.742696762084961,0.6659860014915466,0.0,0.7003090381622314,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1277131289243698,-5.560667514801025
VRXPIPHFBIPRBF-UHFFFAOYSA-N,VRXPIPHFBIPRBF,O=S(=O)(Nc1cccnc1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-4.370219707489014,0.2736772000789642,4.226775169372559,4.363354206085205,1.5296930074691772,0.8267239928245544,0.8387470841407776,0.5463443398475647,0.5,0.0,2.1128594875335693,0.0,0.0003866199404001,6.879014015197754,0.5218693614006042,0.011398397386074,0.6757112741470337,0.0,0.0,4.0,10.0,3.0,0.0,0.0,0.1893831342458725,-4.370219707489014
VSCGYFLHIVGWJZ-UHFFFAOYSA-N,VSCGYFLHIVGWJZ,Cc1ccc(C(NC(N)=O)c2ccccc2)cc1,geom_drugs,True,batch5,-6.129589080810547,0.2942582964897156,3.2703869342803955,2.467994451522827,1.644576072692871,0.8340645432472229,0.984786093235016,0.9232904314994812,0.5555555820465088,2.0,2.0039496421813965,0.0,0.0197027288377285,4.938842296600342,0.7120079398155212,0.0419572032988071,0.3448045551776886,0.0,0.0,7.0,19.0,1.0,2.0,0.0,0.1492474526166916,-6.129589080810547
VSFZEJFXSMBQJK-UHFFFAOYSA-N,VSFZEJFXSMBQJK,CCn1cc(Br)c(C(=O)Nc2ccc(F)cc2F)n1,geom_drugs,True,batch5,-5.942307949066162,0.3116616606712341,0.5087921619415283,1.271061658859253,3.0609283447265625,0.8301075100898743,1.0,1.0,0.8947368264198303,0.0,2.376645803451538,0.0,0.0,1.2696806192398071,0.6873149871826172,0.0,0.7214189767837524,0.0,0.0,1.0,16.0,4.0,1.0,0.0,0.1485745459794998,-5.942307949066162
VSKVLODJVCSHEZ-UHFFFAOYSA-N,VSKVLODJVCSHEZ,COc1cccc(C2CC(=O)NC3=C2C(=O)CCC3)c1,geom_drugs,True,batch5,-5.64103889465332,0.2686798870563507,3.878461599349976,5.0243377685546875,2.2980737686157227,0.8956272602081299,1.0,0.9232904314994812,0.550000011920929,1.0,2.0205283164978027,0.0,0.0,4.188650608062744,0.5479577779769897,0.0,0.8357096910476685,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1902581602334976,-5.64103889465332
VSNBQOSOPBZGMR-MDWZMJQESA-N,VSNBQOSOPBZGMR,CN1/C(=C/C2CC(=O)NC2=O)C(C)(C)c2ccccc21,geom_drugs,True,batch5,-7.169072151184082,0.2736101150512695,1.04206645488739,2.5803020000457764,2.9914817810058594,0.9100788235664368,1.0,1.0,0.8999999761581421,0.0,2.1813299655914307,0.0,0.0,5.045191287994385,0.2001625150442123,0.0,0.8108997941017151,0.0,0.0,11.0,33.0,2.0,1.0,0.0,0.1887067258358001,-7.169072151184082
VSOAYRFQTKQDCE-UHFFFAOYSA-N,VSOAYRFQTKQDCE,Cc1ccc(C(=O)CNc2cccc(Cl)c2)cc1,geom_drugs,True,batch5,-5.861072063446045,0.2927950918674469,0.8869942426681519,2.2549774646759033,3.3677215576171875,0.8448172211647034,1.0,1.0,0.7777777910232544,1.0,2.045147657394409,0.0,0.0,1.3352643251419067,0.6451347470283508,0.0,1.0,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1803234815597534,-5.861072063446045
VSQZAFNNCVYGIM-UHFFFAOYSA-N,VSQZAFNNCVYGIM,O=C(Nc1ccccc1C(F)(F)F)Nc1cccc2ccccc12,geom_drugs,True,batch5,-6.488656520843506,0.2653926014900207,2.53996205329895,1.8695144653320312,2.555168390274048,0.9789820909500122,1.0,1.0,0.6666666865348816,0.0,2.1382498741149902,0.0,0.0159386396408081,1.7779353857040403,0.269814670085907,0.0264250729233026,1.0,1.0,0.7840837240219116,8.0,18.0,3.0,2.0,0.0,0.3194237053394317,-6.488656520843506
VSVYFDVPMMFQLH-UHFFFAOYSA-N,VSVYFDVPMMFQLH,CCOc1ccc2[nH]c(O)c(NC(C)=O)c2c1,geom_drugs,True,batch5,-6.833734512329102,0.3506162762641907,2.1660914421081543,3.393293619155884,2.617271423339844,0.7508530616760254,1.0,0.94516521692276,0.8235294222831726,2.0,1.9101008176803589,0.0,0.0,5.7248735427856445,0.3734984099864959,0.0,0.4257652461528778,0.0,0.0,7.0,18.0,4.0,4.0,0.1913333386182785,0.1465147584676742,-6.833734512329102
VSXLRHWWXXDYSN-UHFFFAOYSA-N,VSXLRHWWXXDYSN,CC1CCCC(C)N1NC(=O)Cc1ccccc1,geom_drugs,True,batch5,-4.954079627990723,0.2764973044395447,1.873538613319397,3.473613977432251,2.461174249649048,0.901591420173645,1.0,1.0,0.7222222089767456,0.0,2.183732509613037,0.0,0.0,3.442688465118408,0.3830926716327667,0.0,1.0,0.0,0.0,11.0,26.0,3.0,0.0,0.0,0.131905049085617,-4.954079627990723
VTDBLIGOEROGEY-UHFFFAOYSA-N,VTDBLIGOEROGEY,Cc1ccccc1OCC(=O)NC1=NCCS1,geom_drugs,True,batch5,-5.971621990203857,0.3258607685565948,0.9180928468704224,2.3311636447906494,2.9484009742736816,0.795068085193634,1.0,0.9711086750030518,0.8823529481887817,1.0,1.81534481048584,0.0,0.0,2.6330673694610596,0.0,0.0,0.7005101442337036,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.3329787850379944,-5.971621990203857
VTQRKFAWRMSWMS-UHFFFAOYSA-N,VTQRKFAWRMSWMS,COc1ccc(C(=O)NN=C2CCCC2)cc1,geom_drugs,True,batch5,-4.796984672546387,0.3323453068733215,3.622980833053589,4.4963836669921875,1.589952826499939,0.79007887840271,0.9709548354148864,0.7716982960700989,0.6470588445663452,0.0,2.2417919635772705,0.0,0.0,4.247995853424072,0.3799619078636169,0.0,0.9287988543510436,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1407559514045715,-4.796984672546387
VUKFOSJYJKUJCN-UHFFFAOYSA-N,VUKFOSJYJKUJCN,CN1CCN(NC(=O)c2cc(Br)ccc2Cl)CC1,geom_drugs,True,batch5,-5.835229396820068,0.3419775664806366,0.363030344247818,1.9624927043914795,3.3282413482666016,0.8902652263641357,1.0,1.0,0.8888888955116272,0.0,2.4169178009033203,0.0,0.1360531747341156,3.5841152667999268,0.7974328994750977,0.1411653608083725,1.0,0.0,0.0,5.0,22.0,4.0,1.0,0.0,0.1365282833576202,-5.835229396820068
VUQBDXYELPPNIE-UHFFFAOYSA-N,VUQBDXYELPPNIE,O=C(Cc1ccccn1)c1ccc(O)cc1O,geom_drugs,True,batch5,-5.72475528717041,0.3783533275127411,0.8796030879020691,1.2705756425857544,3.0341708660125732,0.7287741899490356,1.0,1.0,0.9411764740943908,1.0,1.9142935276031496,0.0,0.0,3.3856189250946045,0.5849852561950684,0.0,0.1305744498968124,0.0,0.0,3.0,21.0,3.0,1.0,0.1302500069141388,0.1221648678183555,-5.72475528717041
VUVXDIZBXQEWAY-UHFFFAOYSA-N,VUVXDIZBXQEWAY,O=C(NCCSc1ccccc1)c1ccccc1F,geom_drugs,True,batch5,-5.463766098022461,0.2778566479682922,3.7283551692962646,5.112971782684326,2.2242372035980225,0.8729175925254822,0.9985835552215576,0.8235852122306824,0.5263158082962036,1.0,1.9290528297424316,0.0,0.0,6.254115581512451,0.1442981362342834,0.0,0.8180943727493286,0.0,0.0,3.0,16.0,1.0,0.0,0.0,0.1319070905447006,-5.463766098022461
VVBUQSMAADPYIS-QRFRQXIXSA-N,VVBUQSMAADPYIS,O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccsc3)N3CCC[C@@]123,geom_drugs,True,batch5,-6.507688999176025,0.2917348742485046,1.76037335395813,1.097442626953125,2.70442795753479,1.165476679801941,1.0,1.0,0.7599999904632568,1.0,1.882441759109497,0.0,0.1146018058061599,2.2795917987823486,0.9533355236053468,0.1416347175836563,1.0,1.0,0.9970687627792358,13.0,30.0,3.0,2.0,0.0,0.151371344923973,-6.507688999176025
VVDDSBJBGDSEJF-UHFFFAOYSA-N,VVDDSBJBGDSEJF,O=C(OCC(=O)c1ccc[nH]1)c1ccccc1,geom_drugs,True,batch5,-6.231173515319824,0.3799190521240234,0.2777507305145263,1.492525935173035,3.289170026779175,0.7370322346687317,1.0,1.0,1.0,1.0,1.9553757905960083,0.0,0.0181166194379329,2.140314817428589,0.0876215174794197,0.047976441681385,0.644156813621521,0.0,0.0,7.0,19.0,4.0,2.0,0.0,0.1441034972667694,-6.231173515319824
VVRAXKHDDFJXEZ-UHFFFAOYSA-O,VVRAXKHDDFJXEZ,CC(C)(C#CC(O)(c1ccccc1)c1ccccc1)[NH+]1CCCC1,geom_drugs,True,batch5,-4.840652942657471,0.2317388355731964,4.770076274871826,4.3822503089904785,0.2091157883405685,1.1646164655685425,0.9491869807243348,0.86733478307724,0.4583333432674408,2.0,1.760810136795044,0.0,0.0317209847271442,5.518483638763428,0.5360919833183289,0.121610090136528,1.0,0.0,0.0,11.0,14.0,1.0,1.0,0.0,0.1055083647370338,-4.840652942657471
VWAUPFMBXBWEQY-ANULTFPQSA-N,VWAUPFMBXBWEQY,C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,geom_drugs,True,batch5,-6.354126453399658,0.2507080733776092,1.4824451208114624,3.001244068145752,2.666717052459717,1.103942632675171,1.0,1.0,0.8260869383811951,0.0,2.2698545455932617,0.0,0.0,3.471978664398194,0.286322683095932,0.0,0.2173751592636108,0.0,0.0,14.0,35.0,1.0,1.0,0.0,0.1973780542612075,-6.354126453399658
VWBXMKQEYKPMON-UHFFFAOYSA-N,VWBXMKQEYKPMON,O=C(NC1CCCC1)c1cc2cc(Br)ccc2o1,geom_drugs,True,batch5,-5.17835807800293,0.2959482371807098,3.2282376289367676,2.755371570587158,1.4021217823028564,0.8394265174865723,1.0,0.8706077933311462,0.6666666865348816,1.0,1.878763198852539,0.0,0.0,4.037415981292725,0.5769902467727661,0.0,0.2426586747169494,0.0,0.0,6.0,14.0,2.0,2.0,0.0,0.1392188221216201,-5.17835807800293
VWCAIJQGZBDSRB-UHFFFAOYSA-N,VWCAIJQGZBDSRB,CN1CCc2c(sc(N)c2C(=O)c2ccc(Cl)cc2)C1,geom_drugs,True,batch5,-5.560271263122559,0.2319574356079101,3.81294846534729,5.022997856140137,2.5020267963409424,0.9372043013572692,0.8632792830467224,0.7814270853996277,0.5,0.0,2.129904270172119,0.0,0.0003444843750912,7.851207256317139,0.0,0.1538338661193847,0.6812549233436584,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.158524602651596,-5.560271263122559
VWJIJAVLOJIANJ-UHFFFAOYSA-N,VWJIJAVLOJIANJ,CCc1ccc(NC(=S)N2CCCCCCC2)cc1,geom_drugs,True,batch5,-5.010231971740723,0.2568476498126983,3.1456830501556396,4.584567546844482,2.461615800857544,0.9896774291992188,1.0,0.8973469734191895,0.5789473652839661,0.0,2.1222243309020996,0.0,0.0,4.8893938064575195,0.196967527270317,0.0,0.8376122117042542,0.0,0.0,8.0,18.0,1.0,1.0,0.0,0.1369810998439788,-5.010231971740723
VWKDOEKIAWXRHQ-UHFFFAOYSA-N,VWKDOEKIAWXRHQ,O=C(NC(=S)Nc1cccnc1)c1ccccc1,geom_drugs,True,batch5,-4.6945271492004395,0.3337584733963012,1.4724369049072266,1.156002163887024,2.1170315742492676,0.7979068160057068,1.0,0.8932783007621765,0.7777777910232544,0.0,2.1650707721710205,0.0,0.0,1.6550039052963257,0.4366479516029358,0.0,0.8067249655723572,0.0,0.0,2.0,16.0,3.0,2.0,0.0,0.1322514116764068,-4.6945271492004395
VWNUUQCPQNCQGK-UHFFFAOYSA-N,VWNUUQCPQNCQGK,Cc1cc(C)c(NC(=O)C2c3ccccc3Oc3ccccc32)c(C)c1,geom_drugs,True,batch5,-5.198211193084717,0.2501997351646423,3.327329635620117,4.176442623138428,1.9930729866027832,1.1575913429260254,1.0,1.0,0.5769230723381042,0.0,2.1792407035827637,0.0,0.0,4.20275354385376,0.0,0.0,0.7490989565849304,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.2082854062318802,-5.198211193084717
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VXAJURWPZBTJTN-UHFFFAOYSA-N,VXAJURWPZBTJTN,O=C(Nc1ccc(Cl)cc1)Nc1cccnc1Cl,geom_drugs,True,batch5,-5.578531265258789,0.3006379306316376,3.702791213989258,4.826159477233887,2.487673044204712,0.8036702275276184,0.9002426862716675,0.6079601049423218,0.6111111044883728,1.0,2.067250490188598,0.0,0.0133728673681616,4.646281719207764,0.0,0.0451191887259483,0.5915502309799194,0.0,0.0,2.0,10.0,4.0,0.0,0.0,0.1326890587806701,-5.578531265258789
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VYHNSPUVKZPCDZ-UHFFFAOYSA-N,VYHNSPUVKZPCDZ,O=C(NCCO)c1cc2ccccc2cc1O,geom_drugs,True,batch5,-6.985536575317383,0.3486305177211761,2.6863725185394287,3.752340316772461,1.9155739545822144,0.7409319281578064,1.0,0.9670400023460388,0.7647058963775635,3.0,1.8611171245574951,0.0,0.0,5.12215518951416,0.0,0.0,0.4396229982376098,0.0,0.0,6.0,17.0,2.0,2.0,0.0796666666865348,0.1545033752918243,-6.985536575317383
VYMOXHRGVXEVOZ-FMIVXFBMSA-N,VYMOXHRGVXEVOZ,O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccs1,geom_drugs,True,batch5,-6.216838836669922,0.3221331536769867,0.6395273804664612,2.2125725746154785,3.1738264560699463,0.8142222166061401,1.0,0.9889147877693176,0.8947368264198303,0.0,2.103292942047119,0.0,0.0,2.64156436920166,0.0,0.0,0.4199252128601074,0.0,0.0,3.0,15.0,4.0,0.0,0.0,0.1417882889509201,-6.216838836669922
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VZCLLMDAMDVQMG-SRZZPIQSSA-N,VZCLLMDAMDVQMG,O/N=C(\c1ccc(Cl)cc1Cl)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch5,-4.785801887512207,0.257435530424118,3.8230931758880615,4.846373081207275,1.8341645002365112,0.9394121766090392,0.8692865967750549,0.8077909350395203,0.5454545617103577,0.0,2.513274908065796,0.0,0.0547847934067249,3.765823602676392,0.3267600536346435,0.0593499802052974,1.0,0.0,0.0,1.0,13.0,1.0,1.0,0.0,0.1746678203344345,-4.785801887512207
VZEXLXUNRZFXND-UHFFFAOYSA-N,VZEXLXUNRZFXND,CCc1ccc(NC(=O)c2cc(C)no2)cc1,geom_drugs,True,batch5,-5.469509601593018,0.3447857499122619,2.7476508617401123,3.7713840007781982,2.9880361557006836,0.7705519795417786,1.0,0.8973469734191895,0.6470588445663452,1.0,2.038975715637207,0.0,0.0,4.819499969482422,0.1805235296487808,0.0,0.5118029117584229,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.2179212123155594,-5.469509601593018
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WBVXPQGODRXOME-UHFFFAOYSA-N,WBVXPQGODRXOME,Cc1cccc(NC(=S)NN2CCN(C)CC2)c1,geom_drugs,True,batch5,-4.558729648590088,0.3349374830722809,0.513855516910553,1.6556400060653689,3.3605921268463135,0.8992114663124084,1.0,0.8714034557342529,0.7777777910232544,0.0,2.317310571670532,0.0,0.1279660612344741,3.782816886901855,0.8963983654975891,0.1393075287342071,0.5759530663490295,0.0,0.0,7.0,16.0,4.0,2.0,0.0,0.1034074127674102,-4.558729648590088
WBVZYOJJFOBNGB-UHFFFAOYSA-N,WBVZYOJJFOBNGB,COc1ccc2c(c1)OC(c1ccccc1)(C(F)(F)F)NC2=O,geom_drugs,True,batch5,-4.298183917999268,0.2257512807846069,4.854572772979736,5.307353496551514,1.6973801851272583,0.931412160396576,0.8263908624649048,0.7704821825027466,0.4347825944423675,0.0,2.3557844161987305,0.0,0.0038546100258827,5.2438063621521,0.3352822661399841,0.010952373035252,0.9173371195793152,0.0,0.0,1.0,13.0,1.0,2.0,0.0,0.1889505982398986,-4.298183917999268
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WHNVESPNUXYRTO-UHFFFAOYSA-N,WHNVESPNUXYRTO,CC(C)C(=O)N1C2CCC1CC(O)(c1ccc(F)cc1)C2,geom_drugs,True,batch5,-5.337394714355469,0.2472912818193435,4.087975025177002,4.229398250579834,1.3234381675720217,0.9860358238220216,1.0,0.9220743179321288,0.523809552192688,1.0,1.891789793968201,0.0,0.0,5.690570831298828,0.4966530799865722,0.0,0.7455549836158752,0.0,0.0,3.0,18.0,1.0,0.0,0.0,0.1281854659318924,-5.337394714355469
WHTVSHHCWHMESK-UHFFFAOYSA-N,WHTVSHHCWHMESK,Clc1ccccc1N1CCN(Cc2ccco2)CC1,geom_drugs,True,batch5,-6.855782508850098,0.3402211964130401,2.0550262928009033,1.6301147937774658,2.0191378593444824,0.9002436995506287,1.0,1.0,0.7894737124443054,0.0,2.3550500869750977,0.0,0.14053775370121,2.8488569259643555,0.7773971557617188,0.1449373364448547,1.0,0.0,0.0,6.0,25.0,2.0,3.0,0.0,0.128864586353302,-6.855782508850098
WIBKCSKSGSHGMH-UHFFFAOYSA-N,WIBKCSKSGSHGMH,CN1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1,geom_drugs,True,batch5,-5.464029312133789,0.2768411040306091,3.5201210975646973,4.507305145263672,2.186959981918335,1.0036702156066897,1.0,0.9751774072647096,0.5909090638160706,1.0,1.6251089572906494,0.0,0.0699788331985473,2.4795117378234863,0.0,0.159352034330368,1.0,0.0,0.0,5.0,21.0,4.0,2.0,0.0,0.0919286757707595,-5.464029312133789
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WJDPJPVBZDKEQV-OVCLIPMQSA-N,WJDPJPVBZDKEQV,Cc1ccsc1/C=N/N=C1\C(=O)Nc2ccccc21,geom_drugs,True,batch5,-5.941072463989258,0.3127337992191314,0.4787156581878662,1.419832706451416,3.09127140045166,0.8284157514572144,1.0,0.9670400023460388,0.8421052694320679,0.0,2.11274790763855,0.0,0.0,1.892744064331055,0.366392582654953,0.0,0.5838131904602051,0.0,0.0,1.0,17.0,4.0,1.0,0.0,0.138411208987236,-5.941072463989258
WJLQEIKKALGEAJ-UHFFFAOYSA-N,WJLQEIKKALGEAJ,CCCCn1cnc2sc3c(c2c1=N)CCCC3,geom_drugs,True,batch5,-4.359596252441406,0.2291645556688308,5.270799160003662,6.147643566131592,2.191798210144043,0.8771039247512817,0.8114392161369324,0.7238799929618835,0.4444444477558136,1.0,1.9800280332565308,0.0,0.0,6.020938873291016,0.0,0.0,0.5977970957756042,0.0,0.0,4.0,15.0,0.0,1.0,0.0,0.1223422214388847,-4.359596252441406
WJTOHGOOLPRBHX-UHFFFAOYSA-N,WJTOHGOOLPRBHX,COc1cc2c(cc1OC)C(c1cccs1)CC(=O)N2,geom_drugs,True,batch5,-5.710174560546875,0.2763043344020843,3.059190511703491,4.1436591148376465,2.1847851276397705,0.902136206626892,1.0,0.9970521926879884,0.6499999761581421,0.0,2.2505695819854736,0.0,0.0,4.656194686889648,0.5324116945266724,0.0,0.8016776442527771,0.0,0.0,8.0,20.0,3.0,3.0,0.0,0.1533383876085281,-5.710174560546875
WJXJUTQPXNUQEP-UHFFFAOYSA-O,WJXJUTQPXNUQEP,CN1CC[NH+](CCOc2cccc(Cl)c2)CC1,geom_drugs,True,batch5,-5.678138732910156,0.3416593968868255,0.9207272529602052,2.5183730125427246,2.844437837600708,0.8668960332870483,1.0,1.0,0.8823529481887817,1.0,1.907265901565552,0.0,0.1346364468336105,3.3480584621429443,0.7582487463951111,0.1353763341903686,1.0,0.0,0.0,3.0,26.0,2.0,2.0,0.0,0.1700343340635299,-5.678138732910156
WJZRVQZFGFZPNL-UHFFFAOYSA-N,WJZRVQZFGFZPNL,Cc1ccc(C(=O)NN=C2CCCCCC2)s1,geom_drugs,True,batch5,-4.9830732345581055,0.3035229444503784,1.2692078351974487,2.660960912704468,3.098655939102173,0.8435555696487427,1.0,0.9711086750030518,0.8235294222831726,0.0,2.34195613861084,0.0,0.0,2.435532569885254,0.0,0.0,0.5924352407455444,0.0,0.0,4.0,19.0,3.0,0.0,0.0,0.1576147377490997,-4.9830732345581055
WKEUILVUVSPVBG-UHFFFAOYSA-N,WKEUILVUVSPVBG,O=C(CSc1ccccc1)NCc1ccccn1,geom_drugs,True,batch5,-5.763054847717285,0.2944414913654327,1.781907558441162,1.8680323362350464,3.0559394359588623,0.8419784903526306,1.0,0.9711086750030518,0.7222222089767456,1.0,2.0585949420928955,0.0,0.0,1.2402759790420532,0.8038401007652283,0.0,1.0,1.0,0.984926700592041,6.0,19.0,2.0,1.0,0.0,0.2098786234855651,-5.763054847717285
WKEYLUOASOHSBF-GFCCVEGCSA-N,WKEYLUOASOHSBF,O=C1CCNCCN1[C@H](CO)c1ccccc1,geom_drugs,True,batch5,-6.769282817840576,0.3878944218158722,0.9646459817886353,1.5579087734222412,3.212246894836426,0.8112688064575195,1.0,1.0,0.9411764740943908,0.0,2.299980401992798,0.0,0.1415966898202896,3.565481185913086,0.5328856706619263,0.1464050114154815,1.0,1.0,0.9912172555923462,10.0,25.0,4.0,3.0,0.0,0.2775293588638305,-6.769282817840576
WKOYGICWXHCJHQ-UHFFFAOYSA-N,WKOYGICWXHCJHQ,CC(C)(C)c1cc(NC(=O)c2cccs2)no1,geom_drugs,True,batch5,-5.023414611816406,0.3324531316757202,1.59381902217865,2.9678215980529785,2.8665902614593506,0.7996845841407776,1.0,0.6938678622245789,0.7647058963775635,0.0,2.470593214035034,0.0,0.0,2.1461336612701416,0.0,0.0,0.7500176429748535,0.0,0.0,2.0,12.0,4.0,0.0,0.0,0.1332852840423584,-5.023414611816406
WKWFUAIPKCKDQQ-UHFFFAOYSA-N,WKWFUAIPKCKDQQ,CC(C)c1ccccc1NC1=CC(=O)CC(C)(C)C1,geom_drugs,True,batch5,-5.626362323760986,0.262413889169693,3.315895318984986,3.6439011096954346,1.6004022359848022,0.9536631107330322,1.0,0.949233889579773,0.5789473652839661,0.0,2.3883190155029297,0.0,0.0,1.2830578088760376,0.9237914681434632,0.0,1.0,1.0,0.3693407475948334,14.0,19.0,2.0,2.0,0.0,0.1236036345362663,-5.626362323760986
WKYIJYGFABVHHL-UHFFFAOYSA-N,WKYIJYGFABVHHL,O=C(NC(=S)Nc1ccccc1)C1CCCCC1,geom_drugs,True,batch5,-5.346416473388672,0.2870667576789856,2.7373831272125244,3.682750701904297,1.7851680517196655,0.8754121661186218,1.0,0.949233889579773,0.7222222089767456,0.0,2.2366788387298584,0.0,0.0,2.6145927906036377,0.0,0.0,0.9520797729492188,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.3910239338874817,-5.346416473388672
WLAXXULXMMFIAQ-UHFFFAOYSA-N,WLAXXULXMMFIAQ,CCC(C)c1ccc(NC(=S)N2CCCC2)cc1,geom_drugs,True,batch5,-5.1016974449157715,0.2671339511871338,2.063617706298828,3.2619411945343018,3.1692917346954346,0.9325304627418518,1.0,1.0,0.7222222089767456,0.0,2.1082279682159424,0.0,0.0,5.311341285705566,0.1391767263412475,0.0,0.9011969566345216,0.0,0.0,5.0,21.0,1.0,0.0,0.0,0.1664798557758331,-5.1016974449157715
WLFAWVRSNHQQGQ-UHFFFAOYSA-O,WLFAWVRSNHQQGQ,CCN(CC)CC[NH+]1Cc2ccccc2C1=N,geom_drugs,True,batch5,-6.453930854797363,0.3008616268634796,3.024655818939209,4.229362964630127,2.766497850418091,0.8654050230979919,1.0,0.8714034557342529,0.6470588445663452,1.0,1.9943523406982424,0.0,0.0423506312072277,4.649722099304199,0.2628823816776275,0.1432446390390396,0.3930625319480896,0.0,0.0,4.0,17.0,2.0,0.0,0.0,0.1712922304868698,-6.453930854797363
WLMRXTNNDJSLSY-UHFFFAOYSA-N,WLMRXTNNDJSLSY,O=C(NC1CCCCCCC1)c1ccccc1-c1ccccc1,geom_drugs,True,batch5,-5.589838027954102,0.2406332790851593,4.0735602378845215,4.357851505279541,1.2698456048965454,1.108903169631958,1.0,1.0,0.47826087474823,1.0,1.9525293111801147,0.0,0.0,4.783363342285156,0.2849246263504028,0.0,0.4117826521396637,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.1234478801488876,-5.589838027954102
WLQYLVNLRCKQKU-UHFFFAOYSA-N,WLQYLVNLRCKQKU,CCNc1c(NC(C)=O)c(=O)oc2ccccc12,geom_drugs,True,batch5,-4.485548496246338,0.3046736121177673,4.137801170349121,3.356388807296753,1.887193202972412,0.7905089855194092,0.8235383033752441,0.7676295638084412,0.5555555820465088,1.0,2.007032632827759,0.0,0.0433506369590759,3.786707639694214,0.6715532541275024,0.0472464673221111,0.5261542797088623,0.0,0.0,1.0,12.0,1.0,2.0,0.0377999991178512,0.1452011168003082,-4.485548496246338
WLTRZYJECILGQH-UHFFFAOYSA-N,WLTRZYJECILGQH,Fc1ccc2[nH]c3c(c2c1)CN(C(=S)NCc1ccccc1)CC3,geom_drugs,True,batch5,-6.092875957489014,0.2514353096485138,2.983175277709961,1.9222774505615232,1.0229206085205078,1.071340560913086,1.0,1.0,0.6666666865348816,0.0,2.2729055881500244,0.0,0.0,1.7672505378723145,0.431928277015686,0.0,1.0,0.0,0.0,6.0,25.0,2.0,3.0,0.0,0.1438740491867065,-6.092875957489014
WLZGBDNHKOVOFH-UHFFFAOYSA-N,WLZGBDNHKOVOFH,Cc1cc(C)c(S(=O)(=O)c2ccccc2Cl)c(=O)[nH]1,geom_drugs,True,batch5,-6.9437575340271,0.2820588648319244,1.553633451461792,3.1084678173065186,2.5365426540374756,0.8648889064788818,1.0,1.0,0.9473684430122375,1.0,1.7820359468460083,0.0,0.0,3.850234031677246,0.3314783871173858,0.0,1.0,0.0,0.0,6.0,17.0,4.0,1.0,0.116666667163372,0.9715319871902466,-6.9437575340271
WMVAZXKYNQWDAK-UHFFFAOYSA-N,WMVAZXKYNQWDAK,Cc1cccnc1NC1(C(F)(F)F)N=C2SCCN2C1=O,geom_drugs,True,batch5,-5.736869812011719,0.3025237917900085,1.3357073068618774,1.450817346572876,3.115624189376831,0.8725448250770569,1.0,0.9455856084823608,0.8571428656578064,0.0,2.201199769973755,0.0,0.0314222015440464,1.6137285232543943,0.4766092002391815,0.0589434765279293,0.6615588665008545,1.0,0.3748022317886352,7.0,16.0,5.0,0.0,0.0,0.1676269471645355,-5.736869812011719
WMYBGPGDLMPNEE-XERREHJYSA-N,WMYBGPGDLMPNEE,Cc1ccc(-c2ccccc2[C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)o1,geom_drugs,True,batch5,-4.872735977172852,0.2472002953290939,4.138791561126709,4.962550640106201,1.621853947639465,1.137433648109436,1.0,1.0,0.5600000023841858,2.0,2.042381048202514,0.0,0.0374979898333549,4.714563369750977,0.0,0.1330746412277221,0.2289283722639084,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.2715618312358856,-4.872735977172852
WMYISCNKNCTLGM-UHFFFAOYSA-N,WMYISCNKNCTLGM,Cc1cc(C)cc(NC(=S)NCc2cccn2C)c1,geom_drugs,True,batch5,-5.720612049102783,0.2671266794204712,2.3389487266540527,3.0396203994750977,1.8201875686645508,0.9325591325759888,1.0,0.8973469734191895,0.6842105388641357,0.0,2.178823232650757,0.0,0.0,2.8668925762176514,0.0,0.0,0.5805442333221436,0.0,0.0,9.0,18.0,3.0,3.0,0.0,0.1625085622072219,-5.720612049102783
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WNIHXHZBQPHZTC-UHFFFAOYSA-N,WNIHXHZBQPHZTC,O=C(NC1CCCC1)C1CC1c1ccccc1,geom_drugs,True,batch5,-5.236205577850342,0.3127886056900024,1.1547080278396606,2.430781841278076,3.1050586700439453,0.8283297419548035,1.0,1.0,0.7647058963775635,0.0,2.302215576171875,0.0,0.0,3.0973451137542725,0.0,0.0,0.5934342741966248,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.3656747937202453,-5.236205577850342
WNJLMPOMDPDOPV-UHFFFAOYSA-N,WNJLMPOMDPDOPV,S=C1NCN(C2CCCCC2)CN1Cc1ccccc1,geom_drugs,True,batch5,-5.814085006713867,0.2461242526769638,3.145124912261963,3.1323113441467285,1.1008652448654177,0.9960716962814332,1.0,1.0,0.6499999761581421,1.0,1.859772562980652,0.0,0.0,5.19951057434082,0.1348659694194793,0.0,0.4619712829589844,0.0,0.0,14.0,26.0,3.0,2.0,0.0,0.1629831790924072,-5.814085006713867
WNKZJDVIRPJSLD-UHFFFAOYSA-O,WNKZJDVIRPJSLD,COc1ccccc1C[NH2+]CCc1ccc(F)cc1,geom_drugs,True,batch5,-5.202094554901123,0.3328188359737396,3.0982699394226074,2.15606951713562,2.121135711669922,0.8980931639671326,1.0,1.0,0.6315789222717285,0.0,2.148360013961792,0.0,0.1223490089178085,2.387188673019409,0.826774537563324,0.144321471452713,1.0,0.0,0.0,8.0,21.0,2.0,2.0,0.0,0.1377286463975906,-5.202094554901123
WNNFHENVKLLNBG-UHFFFAOYSA-N,WNNFHENVKLLNBG,CNc1c([N+](=O)[O-])cnn1-c1ccccc1Cl,geom_drugs,True,batch5,-6.91030740737915,0.4014607965946197,0.7661914825439453,1.3188612461090088,3.0461015701293945,0.7356272339820862,1.0,1.0,1.0,0.0,2.2748520374298096,0.0,0.0412615127861499,2.1240909099578857,0.7200711369514465,0.0551096685230731,0.4416287243366241,0.0,0.0,3.0,19.0,6.0,1.0,0.2164999991655349,0.2200503796339035,-6.91030740737915
WNROZSOABXSQKV-UHFFFAOYSA-N,WNROZSOABXSQKV,O=C(CN1CCCCCC1)Nc1ccc(F)c(F)c1F,geom_drugs,True,batch5,-6.534918785095215,0.322687417268753,0.5479609966278076,2.06714391708374,3.1506524085998535,0.8933046460151672,1.0,1.0,0.8500000238418579,0.0,2.3207380771636963,0.0,0.095827542245388,2.384341239929199,0.7579364776611328,0.1131681650876998,1.0,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1724775284528732,-6.534918785095215
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WOIZHRXESCUSGM-UHFFFAOYSA-N,WOIZHRXESCUSGM,COc1c(O)ccc2c1-c1c3c(cc4c1C(C2)N(C)CC4)OCO3,geom_drugs,True,batch5,-3.069472551345825,0.2064351588487625,6.381906986236572,5.939292907714844,2.590776205062866,1.0299354791641235,0.5640904307365417,0.4766512811183929,0.2083333283662796,0.0,2.271019697189331,0.0,0.1380517780780792,3.0345380306243896,0.8579493165016174,0.1389998942613601,0.5354839563369751,0.0,0.0,7.0,11.0,1.0,1.0,0.0,0.1317829340696334,-3.069472551345825
WOJVWLYVRMDBAB-UHFFFAOYSA-O,WOJVWLYVRMDBAB,CC(C)C1CC(CC[NH3+])(c2ccccc2)CCO1,geom_drugs,True,batch5,-5.4672532081604,0.2826157212257385,3.765913724899292,3.0807204246520996,1.80676007270813,0.9436272382736206,1.0,1.0,0.5555555820465088,0.0,2.196904182434082,0.0,0.040251474827528,5.5260138511657715,0.7563011646270752,0.1556689888238906,0.5586277842521667,0.0,0.0,8.0,21.0,0.0,1.0,0.0,0.1317466646432876,-5.4672532081604
WOLAWBYIEFHDQW-UHFFFAOYSA-N,WOLAWBYIEFHDQW,CC(Oc1ccc(Cl)cc1)c1ccnc(N)n1,geom_drugs,True,batch5,-5.5909881591796875,0.3401649296283722,0.8168143630027771,2.3494787216186523,2.8495066165924072,0.7764014601707458,1.0,1.0,0.9411764740943908,1.0,1.824851870536804,0.0,0.0,2.8300204277038574,0.5775792002677917,0.0,0.758292019367218,0.0,0.0,3.0,20.0,4.0,2.0,0.0171666666865348,0.124823547899723,-5.5909881591796875
WOMJILJLYXUCTA-UHFFFAOYSA-N,WOMJILJLYXUCTA,O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCCCC1,geom_drugs,True,batch5,-5.019023895263672,0.2007431387901306,5.2370195388793945,5.870141983032227,1.3935848474502563,1.2601289749145508,0.8429226875305176,0.7554835677146912,0.3703703582286834,1.0,1.7237544059753418,0.0,0.0,5.911678791046143,0.2379890829324722,0.0,0.628662645816803,0.0,0.0,2.0,11.0,1.0,1.0,0.0,0.3150900602340698,-5.019023895263672
WOXGUKOTQJRXDG-UHFFFAOYSA-N,WOXGUKOTQJRXDG,O=C(Nc1ccccc1Sc1ccccc1)C1CCCO1,geom_drugs,True,batch5,-5.123617172241211,0.2363903224468231,4.163618564605713,3.366649866104126,2.614375114440918,0.9695197343826294,0.9070757627487184,0.8195165395736694,0.4761904776096344,0.0,2.212681770324707,0.0,0.0,5.9619011878967285,0.5827674269676208,0.0,0.0862064361572265,0.0,0.0,3.0,15.0,0.0,1.0,0.0,0.3167915642261505,-5.123617172241211
WPBPEYZCMLLZET-UHFFFAOYSA-O,WPBPEYZCMLLZET,C[NH+](C)CCCN1C(=O)CSC1c1ccccc1,geom_drugs,True,batch5,-5.413529872894287,0.2691811025142669,3.71557092666626,4.015956401824951,1.0023880004882812,0.9200860261917114,1.0,0.94516521692276,0.6666666865348816,1.0,1.835601806640625,0.0,0.0192406196147203,5.8580121994018555,0.4962650537490845,0.1125368401408195,1.0,0.0,0.0,4.0,18.0,1.0,2.0,0.0,0.1724636852741241,-5.413529872894287
WPFXUWHHLFCUCC-UHFFFAOYSA-N,WPFXUWHHLFCUCC,CCOC(=O)c1c(C2CC2)csc1NC(C)=O,geom_drugs,True,batch5,-5.298076152801514,0.3221471309661865,2.805729389190674,4.224188327789307,2.309806108474731,0.8116702437400818,1.0,1.0,0.8235294222831726,1.0,1.8101404905319216,0.0,0.0183346085250377,3.7142493724823,0.0,0.0391754694283008,0.8175957202911377,0.0,0.0,8.0,21.0,3.0,1.0,0.0,0.5416597723960876,-5.298076152801514
WPGZJLHKFVBPJE-UHFFFAOYSA-N,WPGZJLHKFVBPJE,O=S(=O)(Nc1ccccc1)c1ccc2c(c1)CCO2,geom_drugs,True,batch5,-4.841078281402588,0.307133674621582,3.256587266921997,2.02681827545166,0.905935764312744,0.837448000907898,1.0,0.7716982960700989,0.6842105388641357,0.0,2.544872045516968,0.0,0.0,3.385160207748413,0.6388227343559265,0.0,0.4013141095638275,1.0,0.6029979586601257,6.0,15.0,4.0,1.0,0.0,0.1372700631618499,-4.841078281402588
WPNWGIALOINNCO-UHFFFAOYSA-N,WPNWGIALOINNCO,O=C(COc1ccccc1)NCc1ccccc1,geom_drugs,True,batch5,-5.30090856552124,0.3167479634284973,1.7137285470962524,3.082428216934204,2.2370126247406006,0.8222222328186035,1.0,1.0,0.8333333134651184,0.0,2.278208017349243,0.0,0.0,3.0685477256774902,0.0,0.0,0.7300991415977478,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1719481647014618,-5.30090856552124
WPRDWKHPBFSNFQ-UHFFFAOYSA-N,WPRDWKHPBFSNFQ,CCN1CCN(c2ncnc3sc4c(c23)CCC(C)C4)CC1,geom_drugs,True,batch5,-4.2684125900268555,0.288581520318985,4.301607608795166,4.865978717803955,1.7772825956344604,1.0656917095184326,1.0,0.8535974025726318,0.4545454680919647,0.0,2.1656901836395264,0.0,0.0821489915251731,1.831855535507202,0.4710260927677154,0.1311693638563156,0.5304386019706726,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.1681926101446151,-4.2684125900268555
WPSAIYCESWUJIG-UHFFFAOYSA-N,WPSAIYCESWUJIG,CC(C)(C)NC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch5,-4.63175106048584,0.2501856088638305,4.383256912231445,4.876131534576416,1.309847354888916,1.160544753074646,1.0,0.8754721879959106,0.4545454680919647,0.0,2.2548043727874756,0.0,0.0,7.823126792907715,0.3029777407646179,0.0,0.7876001596450806,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1224171072244644,-4.63175106048584
WPTNECWJEHGCKG-UHFFFAOYSA-N,WPTNECWJEHGCKG,O=C(O)c1ccccc1NN=C1CCCCC1,geom_drugs,True,batch5,-5.1988959312438965,0.3347155451774597,3.127326488494873,3.905794620513916,1.9401034116744995,0.7833978533744812,1.0,0.949233889579773,0.6470588445663452,1.0,2.053760051727295,0.0,0.0,4.910244941711426,0.0,0.0,0.5672200918197632,0.0,0.0,3.0,20.0,2.0,0.0,0.0140833333134651,0.3263883292675018,-5.1988959312438965
WPYHNRIEZMGREG-UHFFFAOYSA-N,WPYHNRIEZMGREG,Cc1ccc(NC(=S)N2CCCC(CO)C2)c(C)c1,geom_drugs,True,batch5,-6.518024921417236,0.2509012818336487,1.3522790670394895,2.705620765686035,2.909982681274414,0.9618351459503174,1.0,1.0,0.7894737124443054,1.0,1.7634868621826172,0.0,0.0,6.220300674438477,0.1146334931254386,0.0,1.0,0.0,0.0,5.0,24.0,2.0,3.0,0.0,0.1778760999441146,-6.518024921417236
WPZPFFHVCJCRKE-UHFFFAOYSA-O,WPZPFFHVCJCRKE,CC[NH+](CC)CCOC(=O)c1ccccc1Br,geom_drugs,True,batch5,-6.10753059387207,0.2990405857563019,0.7320011258125305,1.4165469408035278,3.1241939067840576,0.8826666474342346,1.0,1.0,0.9411764740943908,0.0,2.3228816986083984,0.0,0.0336956717073917,1.3295286893844604,0.6550325155258179,0.080804705619812,1.0,0.0,0.0,7.0,24.0,3.0,2.0,0.0,0.1349557340145111,-6.10753059387207
WQJHCIIPPGCZHU-UHFFFAOYSA-N,WQJHCIIPPGCZHU,CCN(c1ccccc1)S(=O)(=O)c1cnc[nH]1,geom_drugs,True,batch5,-5.350709915161133,0.3499848246574402,0.7436503171920776,2.20054292678833,3.229959487915039,0.7766308188438416,1.0,1.0,1.0,0.0,2.3504717350006104,0.0,0.0,1.2838048934936523,0.6853825449943542,0.0,1.0,0.0,0.0,6.0,20.0,5.0,1.0,0.101000003516674,0.3473226428031921,-5.350709915161133
WQNYIWJBDGLKEB-UHFFFAOYSA-N,WQNYIWJBDGLKEB,CCNCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch5,-3.4989047050476074,0.2686596512794494,5.328511714935303,5.703099250793457,1.1935781240463257,1.0323727130889893,0.7894443273544312,0.676061749458313,0.3684210479259491,0.0,2.177273988723755,0.0,0.1514653414487838,2.903081178665161,0.6449488997459412,0.1548407226800918,1.0,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1216012462973594,-3.4989047050476074
WQSACWZKKZPCHN-UHFFFAOYSA-N,WQSACWZKKZPCHN,CC(C)CC(N)C1(c2ccc(Cl)cc2)CCC1,geom_drugs,True,batch5,-5.230227947235107,0.3131004869937897,3.298943519592285,4.063322067260742,1.6106994152069092,0.9118853211402892,1.0,1.0,0.7058823704719543,1.0,2.042339324951172,0.0,0.111272357404232,4.209081649780273,0.6259016394615173,0.1435297429561615,1.0,0.0,0.0,5.0,20.0,0.0,1.0,0.0,0.1503112018108368,-5.230227947235107
WQZLWZHPTWQNRV-UHFFFAOYSA-O,WQZLWZHPTWQNRV,C[NH+]1CCCN(C(=O)c2cc(-c3ccc(Cl)c(Cl)c3Cl)nc3ccccc23)CC1,geom_drugs,True,batch5,-4.8218607902526855,0.2501753866672516,4.243381023406982,5.022803783416748,1.9937751293182373,1.3500502109527588,1.0,1.0,0.4482758641242981,0.0,2.2491862773895264,0.0,0.0003881261218339,7.716447830200195,0.2850132286548614,0.1272682845592498,1.0,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.1697477996349334,-4.8218607902526855
WRAPDMAIYMVUNX-UHFFFAOYSA-N,WRAPDMAIYMVUNX,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1,geom_drugs,True,batch5,-4.537053108215332,0.2599810063838959,4.176941394805908,4.328547477722168,1.029441237449646,0.9639856815338136,1.0,0.8454599976539612,0.5714285969734192,2.0,1.8822314739227295,0.0,0.0432252809405326,3.4588093757629395,0.3518886864185333,0.0439552068710327,0.6114073991775513,0.0,0.0,8.0,16.0,3.0,3.0,0.0,0.2770175635814667,-4.537053108215332
WRCHFMBCVFFYEQ-QGZVFWFLSA-N,WRCHFMBCVFFYEQ,CN(C)CC[C@@](O)(c1ccccc1)c1ccccc1Cl,geom_drugs,True,batch5,-6.351565361022949,0.2478762120008468,3.006631135940552,3.875045537948608,1.846987009048462,0.988530457019806,1.0,1.0,0.6499999761581421,1.0,1.7901413440704346,0.0,0.0019808451179414,6.946661949157715,0.0130789503455162,0.1324281096458435,0.9038060903549194,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.3653318285942077,-6.351565361022949
WRCHFMBCVFFYEQ-UHFFFAOYSA-N,WRCHFMBCVFFYEQ,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,geom_drugs,True,batch5,-6.351565361022949,0.2479456812143325,3.006631135940552,3.875045537948608,1.846987009048462,0.987957000732422,1.0,1.0,0.6499999761581421,1.0,1.7901413440704346,0.0,0.0019808451179414,6.946661949157715,0.0130789503455162,0.1324281096458435,0.9038060903549194,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.3653318285942077,-6.351565361022949
WRDAYOGORAQJTA-UHFFFAOYSA-N,WRDAYOGORAQJTA,O=C1CCCCCC1C1(O)C(=O)Nc2ccccc21,geom_drugs,True,batch5,-8.040037155151367,0.2885277271270752,0.989798367023468,2.5446360111236572,3.001770496368408,0.8524444699287415,1.0,1.0,0.9473684430122375,1.0,1.7911220788955688,0.0,0.0,2.3239479064941406,0.1476078331470489,0.0,0.5820455551147461,1.0,0.2434533685445785,15.0,26.0,4.0,2.0,0.1066666692495346,0.2791956067085266,-8.040037155151367
WRKJLJSHAQOMAK-UHFFFAOYSA-N,WRKJLJSHAQOMAK,O=C(NCc1cccs1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch5,-5.770810604095459,0.2697313725948334,2.378410816192627,3.623825788497925,2.451225996017456,0.9228386878967284,1.0,1.0,0.7368420958518982,0.0,2.255763292312622,0.0,0.0,3.1212093830108643,0.0,0.0,0.6599348783493042,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.141764298081398,-5.770810604095459
WRNFCWYETUYKGZ-UHFFFAOYSA-N,WRNFCWYETUYKGZ,COc1ccccc1NC(=O)N1c2ccc(F)cc2CCC1C,geom_drugs,True,batch5,-5.259514331817627,0.2668622136116028,3.4196431636810303,3.806639671325683,1.6242412328720093,1.0201290845870972,1.0,0.9711086750030518,0.6086956262588501,0.0,2.1371569633483887,0.0,0.0286745093762874,3.9026362895965576,0.3061705529689789,0.032441321760416,0.4189921617507934,0.0,0.0,8.0,19.0,4.0,2.0,0.0,0.2837938368320465,-5.259514331817627
WRWOTBYUDNAZFR-UHFFFAOYSA-N,WRWOTBYUDNAZFR,CCOC(=O)c1nn(-c2ccc(F)cc2)cc1O,geom_drugs,True,batch5,-5.612611293792725,0.369996041059494,2.451458215713501,3.6977930068969727,2.7588741779327393,0.7599426507949829,1.0,0.7238799929618835,0.6666666865348816,0.0,2.4899942874908447,0.0,0.0149311777204275,1.0820095539093018,0.8010759353637695,0.0458292439579963,1.0,1.0,0.2954748868942261,4.0,15.0,5.0,2.0,0.0724999979138374,0.1514639258384704,-5.612611293792725
WSBZLMCARLWAEN-UHFFFAOYSA-N,WSBZLMCARLWAEN,O=C(CN1CCOCC1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch5,-5.486417770385742,0.2945933938026428,0.4174546301364898,2.0295886993408203,3.2425246238708496,0.859870970249176,1.0,1.0,0.9444444179534912,0.0,2.307983160018921,0.0,0.0,1.9567911624908447,0.3093999028205871,0.0,0.7057828307151794,0.0,0.0,4.0,23.0,4.0,2.0,0.0,0.2937813401222229,-5.486417770385742
WSCCBPOMBWUHQI-UHFFFAOYSA-N,WSCCBPOMBWUHQI,Cc1[nH]nc2c1C1(CCOCC1)C(C#N)=C(N)O2,geom_drugs,True,batch5,-3.469144582748413,0.289596676826477,4.567348003387451,3.6763336658477783,1.4025609493255615,0.7826236486434937,0.7771313190460205,0.5722878575325012,0.5,0.0,2.221468687057495,0.0,0.0,2.7773709297180176,0.559714674949646,0.0,0.7562004923820496,0.0,0.0,7.0,11.0,3.0,1.0,0.3079166710376739,0.1753862500190735,-3.469144582748413
WSCUHXPGYUMQEX-PRRLKRGUSA-N,WSCUHXPGYUMQEX,C[C@]12CCC(=O)C=C1CC[C@@H]1C2[C@H](O)C[C@]2(C)C(=O)CCC12,geom_drugs,True,batch5,-5.235715866088867,0.198805347084999,5.4471516609191895,4.522581100463867,-0.309120774269104,1.057663083076477,0.8276069760322571,0.7716982960700989,0.409090906381607,1.0,1.6209068298339844,0.0,0.0,4.743690013885498,0.54234778881073,0.0,1.0,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.3137873411178589,-5.235715866088867
WSDPHIKQTZXFMK-UHFFFAOYSA-N,WSDPHIKQTZXFMK,Cc1ccc(CNc2ccccc2C(=O)O)s1,geom_drugs,True,batch5,-4.588167667388916,0.3180219233036041,3.8503592014312744,3.642922401428222,2.697904109954834,0.7852329611778259,0.8988783359527588,0.7238799929618835,0.529411792755127,0.0,2.202111005783081,0.0,0.0,4.717569828033447,0.2760322690010071,0.0,0.37968510389328,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1680652201175689,-4.588167667388916
WSIFIPYIDWFKSR-UHFFFAOYSA-N,WSIFIPYIDWFKSR,O=C(CSC1=NCCS1)Nc1cccc2ccccc12,geom_drugs,True,batch5,-5.189751625061035,0.2696745991706848,3.1256701946258545,2.9055376052856445,2.6472103595733643,0.923039436340332,1.0,0.6241747736930847,0.550000011920929,0.0,2.326472759246826,0.0,0.0,1.6654267311096191,0.7264500856399536,0.0,0.6041319966316223,0.0,0.0,5.0,13.0,3.0,1.0,0.0,0.1367788463830948,-5.189751625061035
WSKVAQSAWMRWOX-UHFFFAOYSA-N,WSKVAQSAWMRWOX,Cc1cccc(NC(=O)Cc2ccc(Br)cc2)n1,geom_drugs,True,batch5,-5.219517707824707,0.3024663031101227,1.8157563209533691,3.048931360244751,2.822760820388794,0.8453906774520874,1.0,0.9224947094917296,0.7222222089767456,0.0,2.2059082984924316,0.0,0.0,3.617181062698364,0.3102147579193115,0.0,0.3380001783370971,0.0,0.0,1.0,16.0,3.0,0.0,0.0,0.16384057700634,-5.219517707824707
WSLKNVRSFWMKGL-UHFFFAOYSA-N,WSLKNVRSFWMKGL,COc1ccc(CN(C)C2CCCCC2)cc1,geom_drugs,True,batch5,-5.493907451629639,0.2995078265666961,1.8924717903137207,3.4586281776428223,2.659237861633301,0.8764157891273499,1.0,1.0,0.7647058963775635,0.0,2.2134194374084473,0.0,0.0286543425172567,4.487942695617676,0.0,0.086760476231575,1.0,0.0,0.0,5.0,26.0,2.0,2.0,0.0,0.1199581995606422,-5.493907451629639
WSNQCLMGWCDWPM-IZZDOVSWSA-N,WSNQCLMGWCDWPM,Cc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1,geom_drugs,True,batch5,-5.501584529876709,0.3198480606079101,1.504215955734253,3.117473840713501,2.326941967010498,0.817577064037323,1.0,1.0,0.7777777910232544,0.0,2.248464822769165,0.0,0.0,4.216300010681152,0.6728798747062683,0.0,0.6074596643447876,1.0,0.2611196637153625,3.0,19.0,2.0,1.0,0.0,0.1540295332670211,-5.501584529876709
WSRQKWSHDBEKHD-UHFFFAOYSA-N,WSRQKWSHDBEKHD,O=C(NNc1ccccc1)Nc1ccccc1F,geom_drugs,True,batch5,-6.281651973724365,0.3510721027851105,1.82491135597229,2.9512250423431396,2.561906337738037,0.774222195148468,1.0,0.8442438840866089,0.7777777910232544,1.0,2.0137882232666016,0.0,0.0204264018684625,2.7592248916625977,0.0,0.0428860299289226,0.7483678460121155,0.0,0.0,3.0,14.0,4.0,1.0,0.0,0.1743774265050888,-6.281651973724365
WSTCJDVCOWUQJM-UHFFFAOYSA-N,WSTCJDVCOWUQJM,CCC(=O)NCc1nc2ccccc2n1C(C)C,geom_drugs,True,batch5,-6.111016273498535,0.2735676169395447,2.713568925857544,3.629815816879273,1.906177997589111,0.8618781566619873,1.0,0.9711086750030518,0.7222222089767456,2.0,2.0436811447143555,0.0,0.0,5.206340789794922,0.5242830514907837,0.0,0.5395653247833252,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.1333919614553451,-6.111016273498535
WSZUDTWVMZNUAZ-UHFFFAOYSA-N,WSZUDTWVMZNUAZ,Cc1cc(C)n(CCC(=O)Nc2cccc(F)c2)n1,geom_drugs,True,batch5,-5.687602519989014,0.286845326423645,3.695043802261353,4.045089244842529,1.725302815437317,0.8555698990821838,1.0,0.8754721879959106,0.5789473652839661,1.0,1.7843468189239502,0.0,0.0,4.51068115234375,0.3457384705543518,0.0,0.6510211229324341,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.2035716027021408,-5.687602519989014
WTCJAYUONBRKOC-UHFFFAOYSA-N,WTCJAYUONBRKOC,Cc1cccc(NC(=O)Nc2cc(C)on2)c1,geom_drugs,True,batch5,-5.2615814208984375,0.3750694692134857,3.199164867401123,3.79206919670105,1.4139657020568848,0.7535770535469055,1.0,0.7716982960700989,0.6470588445663452,1.0,2.025378942489624,0.0,0.037012405693531,4.0992751121521,0.3527619242668152,0.0453054346144199,0.6589993238449097,0.0,0.0,6.0,15.0,3.0,2.0,0.0715999975800514,0.2033183872699737,-5.2615814208984375
WTFJMSFVGMRGBQ-UHFFFAOYSA-N,WTFJMSFVGMRGBQ,CN(C)CCP(=O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,-4.103977680206299,0.270581990480423,3.887037515640259,4.996216773986816,2.157379388809204,0.9553548097610474,1.0,0.8454599976539612,0.5789473652839661,0.0,2.1496145725250244,0.0,0.0188769586384296,5.985743045806885,0.3977862298488617,0.1313720494508743,1.0,0.0,0.0,3.0,16.0,1.0,2.0,0.0,0.1396010816097259,-4.103977680206299
WTGIKFBKHNYLOG-UHFFFAOYSA-N,WTGIKFBKHNYLOG,CC(CC(=O)Nc1nncs1)c1ccccc1,geom_drugs,True,batch5,-5.86349630355835,0.3305417895317077,3.080199956893921,4.094090938568115,1.8058828115463257,0.7888458967208862,1.0,1.0,0.7058823704719543,1.0,1.8860511779785156,0.0,0.0,4.6935811042785645,0.2952462434768677,0.0,0.5474063158035278,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.1132574081420898,-5.86349630355835
WTHKAJZQYNKTCJ-UHFFFAOYSA-N,WTHKAJZQYNKTCJ,Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1,geom_drugs,True,batch5,-5.325249671936035,0.303141713142395,0.6221550107002258,2.2642929553985596,3.1806981563568115,0.8442150354385376,1.0,1.0,0.8333333134651184,0.0,2.305277109146118,0.0,0.0,2.8624613285064697,0.0,0.0,0.6686403751373291,0.0,0.0,8.0,19.0,3.0,0.0,0.0,0.3513993322849273,-5.325249671936035
WTNCUWLMUURQTC-UHFFFAOYSA-N,WTNCUWLMUURQTC,Cc1cccc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1C,geom_drugs,True,batch5,-4.983011722564697,0.2500103116035461,4.634027004241943,4.485550880432129,0.7057434320449829,1.2665232419967651,1.0,0.9970521926879884,0.4285714328289032,0.0,2.3260018825531006,0.0,0.0,4.608296871185303,0.2433429658412933,0.0,0.4490163624286651,0.0,0.0,12.0,20.0,2.0,1.0,0.0,0.1153567805886268,-4.983011722564697
WTNWGEGMEAMYKQ-UHFFFAOYSA-N,WTNWGEGMEAMYKQ,O=C(Nc1ccc(Cl)cc1Cl)Nn1cnnc1,geom_drugs,True,batch5,-6.224113464355469,0.3798739016056061,0.9609531164169312,2.21806263923645,3.1953017711639404,0.7387526631355286,1.0,0.85518878698349,0.8235294222831726,1.0,1.9214699268341064,0.0,0.0210874266922473,2.9391233921051025,0.0,0.0428985618054866,0.3399836122989654,0.0,0.0,2.0,14.0,4.0,1.0,0.1315555572509765,0.1532497555017471,-6.224113464355469
WTRDKFMBIJAZHH-UHFFFAOYSA-N,WTRDKFMBIJAZHH,CSc1ccc(CNc2ccc(C)cc2)cc1,geom_drugs,True,batch5,-5.847546577453613,0.2914066016674042,2.623948574066162,4.073090553283691,2.374203681945801,0.8472544550895691,1.0,1.0,0.7058823704719543,1.0,1.913144826889038,0.0,0.0,3.1865017414093018,0.5954071283340454,0.0,1.0,0.0,0.0,4.0,21.0,1.0,1.0,0.0,0.1521775126457214,-5.847546577453613
WTWWXOGTJWMJHI-UHFFFAOYSA-N,WTWWXOGTJWMJHI,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,geom_drugs,True,batch5,-4.587370872497559,0.2827948033809662,0.8200991153717041,1.24088716506958,2.873460531234741,0.8914408683776855,1.0,1.0,0.8846153616905212,0.0,2.567329168319702,0.0,0.0055666649714112,1.3118674755096436,0.7596907019615173,0.0135726556181907,1.0,0.0,0.0,4.0,23.0,0.0,0.0,0.0,0.115734726190567,-4.587370872497559
WTXZTZYEYWCLKZ-UHFFFAOYSA-N,WTXZTZYEYWCLKZ,CCCCc1nc2ccccc2c(N)c1CCC,geom_drugs,True,batch5,-5.30121374130249,0.2887232899665832,4.067041873931885,4.353870868682861,1.0722665786743164,0.9025089740753174,0.942507803440094,0.7676295638084412,0.6111111044883728,2.0,1.7550442218780518,0.0,0.1042742803692817,4.173444747924805,0.4420793354511261,0.1321481168270111,1.0,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1527916640043258,-5.30121374130249
WTYDTIXXMYGORN-UHFFFAOYSA-N,WTYDTIXXMYGORN,CC(C)C(=O)NC(Sc1ccccc1)C(Cl)(Cl)Cl,geom_drugs,True,batch5,-4.140739917755127,0.2627476155757904,3.3926024436950684,4.034289836883545,1.414702534675598,0.9519713521003724,1.0,0.9127959609031676,0.6666666865348816,0.0,2.40933895111084,0.0,0.0,3.0822198390960693,0.0,0.0,0.8462231159210205,0.0,0.0,9.0,17.0,2.0,1.0,0.0,0.3100287318229675,-4.140739917755127
WUDXQKBKKYVSNS-UHFFFAOYSA-N,WUDXQKBKKYVSNS,CC1(C)CC(=O)C(C=Nc2ccccc2)=C(O)C1,geom_drugs,True,batch5,-6.6726555824279785,0.30579474568367,1.5789463520050049,2.8637566566467285,2.7132468223571777,0.8396846055984497,1.0,1.0,0.7777777910232544,0.0,2.302845001220703,0.0,0.0,1.0792402029037476,0.785891592502594,0.0,1.0,0.0,0.0,6.0,22.0,3.0,1.0,0.0,0.121465764939785,-6.6726555824279785
WUGGUAGEWUFWDV-UHFFFAOYSA-N,WUGGUAGEWUFWDV,O=C(Nc1cccc2ccccc12)N1CCc2ccccc2C1,geom_drugs,True,batch5,-6.401931285858154,0.2739843428134918,2.1941089630126953,3.591573715209961,2.6675541400909424,1.007082462310791,1.0,1.0,0.6521739363670349,0.0,2.260284185409546,0.0,0.042117204517126,2.922900915145874,0.5972058773040771,0.0429334938526153,0.801468014717102,0.0,0.0,7.0,24.0,3.0,2.0,0.0,0.2613626718521118,-6.401931285858154
WUGNBKPUWKZHSU-UHFFFAOYSA-N,WUGNBKPUWKZHSU,O=C(Nc1ccccc1N1CCCCC1)c1cccc(F)c1,geom_drugs,True,batch5,-5.357365131378174,0.213222399353981,4.300817966461182,4.428268909454346,1.1232210397720337,0.9907670021057128,0.8660117387771606,0.7226638793945312,0.4545454680919647,1.0,1.9485833644866943,0.0,0.0,4.176430702209473,0.3175894916057586,0.0,0.7774658203125,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.1494320780038833,-5.357365131378174
WUIJZZKPGZRPHX-UHFFFAOYSA-O,WUIJZZKPGZRPHX,C[NH+](C)CCNC(=O)c1scc2c1CCCC2,geom_drugs,True,batch5,-5.865023612976074,0.3187506198883056,0.4123446941375732,1.617957592010498,3.3509066104888916,0.8688172101974487,1.0,1.0,1.0,0.0,2.188951253890991,0.0,0.0635696351528167,3.7930946350097656,0.0,0.1388262808322906,1.0,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.1369967013597488,-5.865023612976074
WUJPBZFYSNBQRH-UHFFFAOYSA-N,WUJPBZFYSNBQRH,S=C(NCc1ccccc1)NC1CCCCC1,geom_drugs,True,batch5,-5.891036033630371,0.2892571985721588,1.3617057800292969,1.0714938640594482,2.6588046550750732,0.8706809878349304,1.0,1.0,0.8823529481887817,0.0,2.1309921741485596,0.0,0.0,0.8185957670211792,0.8929563164710999,0.0,1.0,1.0,0.9369253516197203,8.0,22.0,2.0,2.0,0.0,0.1498693972826004,-5.891036033630371
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XFSDWGWRKPVERM-UHFFFAOYSA-N,XFSDWGWRKPVERM,Cc1ccc(NC(=O)Nc2cnccn2)cc1,geom_drugs,True,batch5,-5.656187534332275,0.3419706523418426,3.409348487854004,4.416717529296875,2.407538890838623,0.7420215010643005,0.9150460958480836,0.7716982960700989,0.5882353186607361,2.0,1.9505165815353391,0.0,0.0121263954788446,4.737545967102051,0.1898475885391235,0.0437960438430309,0.6089859008789062,0.0,0.0,5.0,15.0,2.0,1.0,0.0460666678845882,0.2069859802722931,-5.656187534332275
XFTIYYKQJXSKOD-UHFFFAOYSA-N,XFTIYYKQJXSKOD,Cc1ccccc1NC(=S)NN1CCN(C)CC1,geom_drugs,True,batch5,-5.5881500244140625,0.2912650108337402,1.0431556701660156,1.642910361289978,3.392735719680786,0.9015053510665894,1.0,1.0,0.8333333134651184,0.0,2.1208419799804688,0.0,0.0327492021024227,5.597992897033691,0.4796527028083801,0.1378920376300811,0.5130198001861572,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.227821335196495,-5.5881500244140625
XFUXTEFMKVJZLZ-OWBHPGMISA-N,XFUXTEFMKVJZLZ,CCOC(=O)/C(C#N)=C1/C=C(C)c2ccccc2N1,geom_drugs,True,batch5,-5.062949180603027,0.3060932755470276,3.1043663024902344,4.138275146484375,1.85447359085083,0.8405734896659851,1.0,1.0,0.6315789222717285,0.0,2.201037883758545,0.0,0.0018341010436415,6.336846351623535,0.1598142236471176,0.0429335348308086,0.7354915738105774,0.0,0.0,8.0,18.0,1.0,2.0,0.0088333329185843,0.2301899790763855,-5.062949180603027
XFZFKVDNEBFIND-UHFFFAOYSA-N,XFZFKVDNEBFIND,CNC(=O)c1ccccc1NC(=O)c1ccco1,geom_drugs,True,batch5,-4.3690643310546875,0.2616588771343231,4.545266628265381,3.3225784301757812,0.421683669090271,0.7743942737579346,0.7196574211120605,0.520400881767273,0.5,2.0,1.9147766828536987,0.0,0.0,2.43949556350708,0.7315931916236877,0.0,0.4261219203472137,1.0,0.9947178959846495,8.0,9.0,3.0,3.0,0.1133999973535537,0.1472240388393402,-4.3690643310546875
XGFZPEXSTYGHHH-UHFFFAOYSA-N,XGFZPEXSTYGHHH,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1C,geom_drugs,True,batch5,-4.9920477867126465,0.2727909386157989,3.8189382553100586,4.093245029449463,1.5024350881576538,0.9223512411117554,1.0,1.0,0.6499999761581421,0.0,2.260337829589844,0.0,0.0064915306866168,5.820024490356445,0.2759175300598144,0.0722243785858154,0.3825877010822296,0.0,0.0,6.0,21.0,1.0,1.0,0.0,0.1435191631317138,-4.9920477867126465
XGMYAATYIYILLH-UHFFFAOYSA-N,XGMYAATYIYILLH,CSc1ncccc1C(=O)NC1CCCCCC1,geom_drugs,True,batch5,-5.319099426269531,0.2769482433795929,2.808734178543091,2.074552297592163,1.8601044416427612,0.9003297686576843,1.0,1.0,0.6666666865348816,0.0,2.205947160720825,0.0,0.0,2.335817575454712,0.6636687517166138,0.0,0.6295649409294128,1.0,0.2843134105205536,12.0,24.0,2.0,1.0,0.0,0.1651380807161331,-5.319099426269531
XGNIWAINDZATCD-UHFFFAOYSA-N,XGNIWAINDZATCD,O=C1NC2(C=Cc3c(ccc4ccccc34)O2)Oc2ccccc21,geom_drugs,True,batch5,-6.393082141876221,0.2648598849773407,1.9379085302352903,1.9756555557250977,2.7980828285217285,0.9702938795089722,1.0,1.0,0.7083333134651184,0.0,2.1169285774230957,0.0,0.011911510489881,2.4723968505859375,0.600973904132843,0.0135971037670969,0.71217942237854,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.2174527794122696,-6.393082141876221
XGOOJJFWBKZNHK-UHFFFAOYSA-N,XGOOJJFWBKZNHK,O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)c(F)cc1Cl,geom_drugs,True,batch5,-6.619631290435791,0.2477401942014694,3.4157238006591797,4.028686046600342,2.042541027069092,0.9825376272201538,1.0,1.0,0.5909090638160706,1.0,1.9629091024398804,0.0,0.0,4.592808723449707,0.2967205643653869,0.0,0.5424475073814392,0.0,0.0,10.0,26.0,2.0,1.0,0.0,0.1418042629957199,-6.619631290435791
XGQKCIVUSIMFRF-UHFFFAOYSA-N,XGQKCIVUSIMFRF,Cc1ccc(NC(=O)Nc2cccnc2)cc1Cl,geom_drugs,True,batch5,-5.7177863121032715,0.3110133111476898,3.2579548358917236,4.166197776794434,2.3377745151519775,0.8101792335510254,1.0,0.8333140015602112,0.6666666865348816,2.0,1.9356238842010496,0.0,0.0135035431012511,4.588813781738281,0.2677512466907501,0.0437416285276412,0.5074660778045654,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1451503932476043,-5.7177863121032715
XGVORBBXGSPMOG-UHFFFAOYSA-O,XGVORBBXGSPMOG,C[NH+](C)Cc1ccccc1Sc1ccc(O)cc1O,geom_drugs,True,batch5,-7.0098090171813965,0.2801102697849273,1.2826937437057495,1.151050329208374,2.511336326599121,0.9161863923072816,1.0,1.0,0.8421052694320679,1.0,1.8665465116500857,0.0,0.0409423485398292,5.368858337402344,0.6333497762680054,0.1327080577611923,0.4971870183944702,0.0,0.0,5.0,19.0,2.0,3.0,0.0,0.3798270523548126,-7.0098090171813965
XGWATTXMMMANFJ-UHFFFAOYSA-N,XGWATTXMMMANFJ,CC(C)(C=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch5,-4.5685715675354,0.2398508489131927,4.614133358001709,5.423661231994629,1.8695321083068848,1.117562770843506,0.9573243260383606,0.9014156460762024,0.4285714328289032,0.0,2.2222096920013428,0.0,0.0,8.488150596618652,0.0626382231712341,0.0,0.1479125469923019,0.0,0.0,2.0,20.0,1.0,1.0,0.0,0.1201205030083656,-4.5685715675354
XHNDFCKOKJNPGW-UHFFFAOYSA-N,XHNDFCKOKJNPGW,C=C(C)CN(Cc1ccccc1)C(=S)Nc1ccccc1,geom_drugs,True,batch5,-3.0900511741638184,0.1592219769954681,5.267118453979492,5.145169258117676,0.7372786402702332,1.030193567276001,0.6637956500053406,0.6022999882698059,0.2857142984867096,1.0,2.0203118324279785,0.0,0.0,5.8430986404418945,0.1101661100983619,0.0,0.1103409305214881,0.0,0.0,3.0,14.0,1.0,1.0,0.0,0.1818780899047851,-3.0900511741638184
XHNPNIGLSMAPQO-UHFFFAOYSA-N,XHNPNIGLSMAPQO,Cc1cc(C)c2oc(=O)cc(CN3CCCCC3)c2c1,geom_drugs,True,batch5,-4.4642333984375,0.2881349325180053,4.569655418395996,3.8230090141296382,1.0544650554656982,0.9486451745033264,0.9888547658920288,0.9014156460762024,0.449999988079071,0.0,2.2645576000213623,0.0,0.0611024610698223,3.939544677734375,0.4989565312862396,0.070055216550827,0.1284256726503372,0.0,0.0,9.0,19.0,1.0,1.0,0.0,0.1277716904878616,-4.4642333984375
XHQUMJLPQUTNMD-UHFFFAOYSA-N,XHQUMJLPQUTNMD,N#Cc1cccc(Nc2c3c(nc4ccccc24)CCCC3)c1,geom_drugs,True,batch5,-5.350308895111084,0.2322218120098114,4.795096397399902,5.4316020011901855,1.852574110031128,1.0069963932037354,0.942507803440094,0.7676295638084412,0.47826087474823,2.0,1.70524001121521,0.0,0.0256787072867155,5.283069133758545,0.0885862559080123,0.1519578844308853,0.533201277256012,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.1542335748672485,-5.350308895111084
XHSDNDGFRRFSTQ-UHFFFAOYSA-N,XHSDNDGFRRFSTQ,CCOC(=O)C1=C(C)NC(=S)NC1c1cccs1,geom_drugs,True,batch5,-4.219687461853027,0.1978062093257904,4.891226768493652,5.165015697479248,1.0887794494628906,0.8579497933387756,0.6475809812545776,0.47258260846138,0.3888888955116272,1.0,1.9112824201583865,0.0,0.0007128227152861,6.92922830581665,0.0411424525082111,0.0461275428533554,0.5112103819847107,0.0,0.0,2.0,7.0,1.0,2.0,0.0,0.1545512676239013,-4.219687461853027
XHTHMZFBLNIKJC-SNAWJCMRSA-N,XHTHMZFBLNIKJC,O=C(O)/C=C/C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.7198662757873535,0.3438074886798858,3.644826889038086,4.0571184158325195,1.9233628511428833,0.7303225994110107,0.8595577478408813,0.7721186280250549,0.6111111044883728,1.0,1.7875999212265017,0.0,0.0039836852811276,1.1939901113510132,0.7269931435585022,0.0108941532671451,0.7805398106575012,0.0,0.0,2.0,14.0,1.0,2.0,0.0266666673123836,0.8571489453315735,-5.7198662757873535
XICVPRQCSYBEHH-UHFFFAOYSA-O,XICVPRQCSYBEHH,CC(C(O)C12CC3CC(CC(C3)C1)C2)[NH+]1CCCCC1,geom_drugs,True,batch5,-7.351767539978027,0.2726903557777405,2.432311773300171,3.3216333389282227,1.8437122106552124,1.0466810464859009,1.0,1.0,0.75,1.0,1.73616623878479,0.0,0.0673703253269195,3.5348308086395264,0.5688324570655823,0.0692852884531021,1.0,0.0,0.0,15.0,32.0,2.0,1.0,0.0,0.1632527709007263,-7.351767539978027
XIESSJVMWNJCGZ-VKJFTORMSA-N,XIESSJVMWNJCGZ,Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1,geom_drugs,True,batch5,-5.585646152496338,0.2675000727176666,3.4662065505981445,4.565657615661621,2.432225227355957,0.9310967922210692,1.0,0.94516521692276,0.5714285969734192,0.0,2.2346749305725098,0.0,0.0,10.056595802307127,0.0287712048739194,0.0,0.5028811693191528,1.0,0.8190833926200867,5.0,18.0,2.0,2.0,0.0,0.1175436750054359,-5.585646152496338
XIJQQDHEMLDADR-UHFFFAOYSA-N,XIJQQDHEMLDADR,O=C1CCCC2=C1C(c1ccncc1)n1c(nc3ccccc31)N2,geom_drugs,True,batch5,-6.532851696014404,0.2352064400911331,3.961603164672851,4.524862766265869,1.6959874629974363,1.0051900148391724,1.0,0.86733478307724,0.5416666865348816,2.0,2.0210678577423096,0.0,0.0,6.54843282699585,0.0,0.0,1.0,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.3969716131687164,-6.532851696014404
XISAPBZGVIHRHA-UHFFFAOYSA-N,XISAPBZGVIHRHA,CCC(=O)Nc1cc(C(C)(C)C)ccc1C(C)=O,geom_drugs,True,batch5,-6.231639385223389,0.2782821655273437,2.1009631156921387,3.326542854309082,2.824233055114746,0.8966881632804871,1.0,1.0,0.7777777910232544,0.0,2.251397609710694,0.0,0.0,0.9723906517028807,0.8295692801475525,0.0,1.0,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.1450828611850738,-6.231639385223389
XJABITLESQDJQJ-UHFFFAOYSA-N,XJABITLESQDJQJ,O=C(NCc1ccco1)c1sc2cc(F)ccc2c1Cl,geom_drugs,True,batch5,-6.047394752502441,0.2932629883289337,0.3663060367107391,1.3883947134017944,3.1442935466766357,0.8624802827835083,1.0,1.0,0.800000011920929,0.0,2.263134717941284,0.0,0.0,1.7560575008392334,0.4633435010910034,0.0,1.0,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.134704440832138,-6.047394752502441
XJADAJHHHZRBRC-UHFFFAOYSA-O,XJADAJHHHZRBRC,c1ccc(C2CCC(N3CC[NH2+]CC3)CC2)cc1,geom_drugs,True,batch5,-6.339096546173096,0.286397784948349,2.853588819503784,2.622363805770874,2.486804962158203,0.920831561088562,1.0,1.0,0.6666666865348816,0.0,2.180229663848877,0.0,0.0357593744993209,4.368107795715332,0.2964841425418854,0.1005925759673118,0.0762223228812217,0.0,0.0,6.0,24.0,0.0,1.0,0.0,0.1085566505789756,-6.339096546173096
XJDADDAILHHGFN-UHFFFAOYSA-N,XJDADDAILHHGFN,O=C(Cc1ccccc1)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch5,-5.8467936515808105,0.2793927788734436,2.792919635772705,3.696122646331787,2.0965418815612793,0.8703942894935608,1.0,0.94516521692276,0.6315789222717285,1.0,1.8198598623275757,0.0,0.0,3.0078399181365967,0.0,0.0,0.5334585309028625,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1602664589881897,-5.8467936515808105
XJFGZQMRELIYGR-UHFFFAOYSA-N,XJFGZQMRELIYGR,CC(C)(C)C(=O)C(Cl)C(=O)Nc1ccccc1,geom_drugs,True,batch5,-3.696583032608032,0.3078625798225403,2.4496662616729736,3.469898462295532,1.9302599430084229,0.836243748664856,1.0,1.0,0.8235294222831726,0.0,2.269468069076538,0.0,0.0,2.6013097763061523,0.7050337791442871,0.0,1.0,0.0,0.0,8.0,21.0,3.0,2.0,0.0,0.3226555585861206,-3.696583032608032
XJPYUVIPHQRYGQ-UHFFFAOYSA-N,XJPYUVIPHQRYGQ,O=C(NCc1ccccc1)c1cnc(Cl)c(Cl)c1,geom_drugs,True,batch5,-5.830315113067627,0.3145935237407684,1.9188628196716309,3.218461036682129,2.496344566345215,0.8255197405815125,1.0,1.0,0.7777777910232544,0.0,2.3192343711853027,0.0,0.0,3.4684765338897705,0.0,0.0,0.6174288988113403,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.1505832523107528,-5.830315113067627
XJVMERXYZKZANS-UHFFFAOYSA-N,XJVMERXYZKZANS,Cn1cnnc1SCC(=O)Nc1ccccc1,geom_drugs,True,batch5,-5.646389484405518,0.3460172116756439,1.9833053350448608,1.6932227611541748,3.0327000617980957,0.7690035700798035,1.0,0.6979365348815918,0.7647058963775635,1.0,1.95171856880188,0.0,0.0,2.145132541656494,0.4602843821048736,0.0,0.291797399520874,0.0,0.0,8.0,14.0,5.0,2.0,0.0,0.159796193242073,-5.646389484405518
XJVPNXKEWSFGSO-UHFFFAOYSA-N,XJVPNXKEWSFGSO,COc1ccc(CN=C2Nc3ccccc3CS2)cc1,geom_drugs,True,batch5,-5.472766876220703,0.2705060839653015,1.6849745512008667,2.9711620807647705,2.483846426010132,0.9201433658599854,1.0,1.0,0.75,0.0,2.2250983715057373,0.0,0.0,4.234606742858887,0.0,0.0,0.7624806761741638,0.0,0.0,2.0,21.0,2.0,2.0,0.0,0.0839835256338119,-5.472766876220703
XKBHHJLZPOQOFS-UHFFFAOYSA-N,XKBHHJLZPOQOFS,Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,geom_drugs,True,batch5,-4.609643936157227,0.3003765344619751,0.1363120526075363,1.779175877571106,3.340479850769043,0.8490896224975586,1.0,1.0,0.9473684430122375,0.0,2.312955141067505,0.0,0.0,2.3091421127319336,0.9921011924743652,0.0,0.7555213570594788,0.0,0.0,7.0,24.0,3.0,0.0,0.0425000004470348,0.2144350707530975,-4.609643936157227
XKHZNWOSHBTZBJ-UHFFFAOYSA-N,XKHZNWOSHBTZBJ,CC(=O)NC1=NN(C(C)=O)C(c2sccc2C)S1,geom_drugs,True,batch5,-4.337768077850342,0.2455234080553054,3.811737060546875,4.211949348449707,1.554850697517395,0.8482294082641602,0.7786626815795898,0.424764335155487,0.5,0.0,2.277219533920288,0.0,0.0,5.9063310623168945,0.2105727046728134,0.0,0.5468708872795105,0.0,0.0,3.0,9.0,4.0,1.0,0.0236000008881092,0.1509822905063629,-4.337768077850342
XKOKGXPVEQGWLS-UHFFFAOYSA-N,XKOKGXPVEQGWLS,O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1F,geom_drugs,True,batch5,-5.405034065246582,0.2321210354566574,4.261041164398193,4.347823619842529,0.942290425300598,1.024258017539978,0.9138299822807312,0.7704821825027466,0.4583333432674408,0.0,2.187406539916992,0.0,0.0,3.826252460479736,0.3182630538940429,0.0,0.7597372531890869,0.0,0.0,7.0,14.0,2.0,1.0,0.0,0.1371054500341415,-5.405034065246582
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XOEDPMNMFYIBRK-UHFFFAOYSA-N,XOEDPMNMFYIBRK,CCOC(=O)Nc1nc(-c2ccc(F)cc2F)cs1,geom_drugs,True,batch5,-6.077347278594971,0.3165899813175201,2.1623268127441406,3.241283178329468,2.971271276473999,0.8086021542549133,1.0,0.8689712882041931,0.7368420958518982,1.0,1.744093418121338,0.0,0.0012118476442992,6.627142429351807,0.1237697377800941,0.0456781424582004,0.7683058977127075,0.0,0.0,0.0,14.0,2.0,0.0,0.0,0.2316274791955948,-6.077347278594971
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XPDOZICZTRJZBG-UHFFFAOYSA-N,XPDOZICZTRJZBG,Cc1cc(N2CCCCC2)nc(-c2ccc(Br)cc2)n1,geom_drugs,True,batch5,-3.6771328449249263,0.278354674577713,3.8723840713500977,4.654282093048096,1.913894534111023,0.9611182808876038,0.9457808136940002,0.7968460321426392,0.550000011920929,0.0,2.2143735885620117,0.0,0.0686265081167221,4.121731758117676,0.3732968866825104,0.0848662182688713,0.915295660495758,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.1261806786060333,-3.6771328449249263
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XQFYHBLUNIAIHO-BENRWUELSA-N,XQFYHBLUNIAIHO,CC/C(=C/c1sc2ccc(C)cc2[n+]1CCO)SC,geom_drugs,True,batch5,-5.6933722496032715,0.2487459927797317,3.9340643882751465,4.846823215484619,1.8554039001464844,0.975283145904541,1.0,0.7757669687271118,0.5263158082962036,1.0,1.8961236476898191,0.0,0.0,4.211698532104492,0.2597046494483948,0.0,0.6767286062240601,0.0,0.0,7.0,17.0,1.0,1.0,0.0,0.248941570520401,-5.6933722496032715
XQPYFQDHBGUIBQ-UHFFFAOYSA-N,XQPYFQDHBGUIBQ,CC1=CCC2(CO)COC(c3ccccc3O)C1C2,geom_drugs,True,batch5,-7.0504255294799805,0.2708333432674408,0.2876701951026916,1.6229562759399414,3.3683834075927734,0.890064537525177,1.0,1.0,0.9473684430122375,1.0,1.9585323333740232,0.0,0.0,3.45550799369812,0.2305216938257217,0.0,0.3088150918483734,1.0,0.417937159538269,11.0,31.0,2.0,3.0,0.0,0.160403773188591,-7.0504255294799805
XQWPYHAQBOCEAB-UHFFFAOYSA-N,XQWPYHAQBOCEAB,COc1ccc(NC(=O)N2CCCCCC2)cc1,geom_drugs,True,batch5,-5.500718116760254,0.3018942177295685,0.4419535100460052,1.5469319820404053,3.1815788745880127,0.8646021485328674,1.0,1.0,0.9444444179534912,0.0,2.2165744304656982,0.0,0.0215404573827981,3.0160911083221436,0.0,0.043446734547615,0.5049149394035339,0.0,0.0,8.0,28.0,4.0,3.0,0.0,0.2149192243814468,-5.500718116760254
XRFXBULJXJSMKB-UHFFFAOYSA-N,XRFXBULJXJSMKB,COC(=O)c1scc(C)c1NC(=O)c1ccccc1F,geom_drugs,True,batch5,-5.224541187286377,0.2535388767719269,3.4150590896606445,4.410051345825195,2.0097556114196777,0.868186354637146,0.8700335025787354,0.6707769632339478,0.550000011920929,1.0,1.943287134170532,0.0,0.0124064236879348,5.493758678436279,0.3317348957061767,0.0462261848151683,0.6210641860961914,0.0,0.0,2.0,12.0,3.0,0.0,0.0,0.1810341775417328,-5.224541187286377
XRLDSEMYIMAQFH-UHFFFAOYSA-N,XRLDSEMYIMAQFH,O=C(Nc1ccc2c(c1)CCC2)c1ccc(Cl)nc1,geom_drugs,True,batch5,-5.7453389167785645,0.2991233170032501,2.8728604316711426,4.346177577972412,2.4319419860839844,0.8513548374176025,1.0,0.9711086750030518,0.6315789222717285,0.0,2.18665075302124,0.0,0.0,4.59873104095459,0.2926161885261535,0.0,0.582339882850647,0.0,0.0,5.0,19.0,2.0,0.0,0.0,0.1241807714104652,-5.7453389167785645
XSDSDAVSFHFVHX-UHFFFAOYSA-N,XSDSDAVSFHFVHX,CSc1ccccc1NC(=O)CCc1ccccc1,geom_drugs,True,batch5,-5.807955741882324,0.2716251015663147,0.964926302433014,2.495936393737793,2.91068959236145,0.9163870811462402,1.0,1.0,0.8421052694320679,0.0,2.148763656616211,0.0,0.0,1.8708412647247312,0.4100440144538879,0.0,0.7257535457611084,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.1660941541194915,-5.807955741882324
XSGCILQLXJLOOK-UHFFFAOYSA-N,XSGCILQLXJLOOK,Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1ccc3c(c1)OCO3)N2,geom_drugs,True,batch5,-5.594565391540527,0.2412504255771637,4.261778354644775,4.415031909942627,0.8866870403289795,1.0778781175613403,1.0,0.7457547783851624,0.5199999809265137,1.0,2.0569090843200684,0.0,0.0,2.6470284461975098,0.1099646240472793,0.0,0.2603947520256042,0.0,0.0,2.0,13.0,5.0,3.0,0.0,0.1248514875769615,-5.594565391540527
XSONJWONPSTGSX-UHFFFAOYSA-N,XSONJWONPSTGSX,CCN1C(=O)C(NC(C)=O)c2cc(OC)ccc21,geom_drugs,True,batch5,-6.1171064376831055,0.2975207567214966,3.504446029663086,2.6808784008026123,2.1515214443206787,0.8221362233161926,0.962864339351654,0.8454599976539612,0.6111111044883728,1.0,1.8049006462097168,0.0,0.0,4.361682891845703,0.6023003458976746,0.0,0.419632077217102,0.0,0.0,4.0,16.0,2.0,3.0,0.0,0.2167118042707443,-6.1171064376831055
XSQCJXWCNQTWFO-UHFFFAOYSA-O,XSQCJXWCNQTWFO,Cc1ccc(S(=O)(=O)[NH2+]c2ccncc2)c(C)c1,geom_drugs,True,batch5,-5.301259517669678,0.3094784617424011,0.309548944234848,1.9963232278823853,3.1224896907806396,0.8336057066917419,1.0,1.0,0.9444444179534912,0.0,2.2247016429901123,0.0,0.0,2.383355617523194,0.0,0.0,0.739921510219574,0.0,0.0,3.0,21.0,4.0,0.0,0.0606666654348373,0.550848662853241,-5.301259517669678
XTCBCPULZXYFEY-UHFFFAOYSA-N,XTCBCPULZXYFEY,O=C1NCC2=C1C(c1ccc(Br)cc1)Nc1ccccc1N2,geom_drugs,True,batch5,-4.058477401733398,0.1904378533363342,5.041414260864258,4.192776203155518,1.1654692888259888,0.969232976436615,0.7230842709541321,0.7230842709541321,0.3636363744735718,0.0,2.265829563140869,0.0,0.0,5.209553241729736,0.8949670195579529,0.0,1.0,0.0,0.0,3.0,12.0,0.0,2.0,0.0,0.1465971171855926,-4.058477401733398
XTGHQSJQIXXGHP-UHFFFAOYSA-N,XTGHQSJQIXXGHP,O=C(NCc1ccco1)c1scc2c1OCCO2,geom_drugs,True,batch5,-5.728681564331055,0.3509764671325683,0.5547428131103516,2.2929553985595703,3.0410146713256836,0.7753691673278809,1.0,0.9670400023460388,0.9444444179534912,0.0,2.282263994216919,0.0,0.0,2.6457619667053223,0.0,0.0,0.7339098453521729,0.0,0.0,4.0,17.0,5.0,3.0,0.0116666667163372,0.1562392115592956,-5.728681564331055
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XTRDVKSAUICOPS-UHFFFAOYSA-N,XTRDVKSAUICOPS,COc1ccc(Cl)cc1NC(=S)Nc1cccc(C)c1,geom_drugs,True,batch5,-5.238358020782471,0.2299863547086715,4.051788806915283,5.107765197753906,2.43394136428833,0.9491899609565736,0.946696639060974,0.7716982960700989,0.5,2.0,1.989217519760132,0.0,0.0,4.853393077850342,0.0,0.0,0.3083037137985229,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1801335662603378,-5.238358020782471
XTRFKRQPUNYSMZ-UHFFFAOYSA-N,XTRFKRQPUNYSMZ,COc1cccc(NC(=O)Cc2ccccc2)c1,geom_drugs,True,batch5,-5.3389573097229,0.300473541021347,3.164381265640259,4.06766939163208,2.3087446689605713,0.8207311630249023,0.9709548354148864,0.7716982960700989,0.6111111044883728,1.0,1.909335017204285,0.0,0.0,4.800022125244141,0.1941777020692825,0.0,0.6063539385795593,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.1280733197927475,-5.3389573097229
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XVGPTCWPHKGAKP-UHFFFAOYSA-O,XVGPTCWPHKGAKP,Cc1ccc(C[NH2+]CCc2ccccc2F)cc1,geom_drugs,True,batch5,-5.52451229095459,0.2912304103374481,3.2734405994415283,4.111196041107178,1.9003596305847168,0.8645734786987305,1.0,0.8973469734191895,0.5555555820465088,1.0,1.78664231300354,0.0,0.0200336836278438,5.524726867675781,0.0272542145103216,0.1547252684831619,0.1809053570032119,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1364072561264038,-5.52451229095459
XVKMIIQRPVIAAJ-UHFFFAOYSA-N,XVKMIIQRPVIAAJ,CCSc1ccccc1C(=O)NC1CCCCC1,geom_drugs,True,batch5,-4.3942108154296875,0.2710982859134674,3.262608528137207,3.9487671852111816,1.6835241317749023,0.918136179447174,1.0,0.8754721879959106,0.5555555820465088,0.0,2.2933766841888428,0.0,0.0,3.753849744796753,0.4012860357761383,0.0,1.0,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1412871778011322,-4.3942108154296875
XVXCBOREIQJWKT-UHFFFAOYSA-N,XVXCBOREIQJWKT,Fc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1,geom_drugs,True,batch5,-4.948678493499756,0.203639805316925,4.20559024810791,5.254557132720947,2.1570029258728027,0.9551254510879515,0.8060343265533447,0.7445386648178101,0.4545454680919647,1.0,1.8214727640151975,0.0,0.0,6.303990364074707,0.0,0.0,0.2010440379381179,0.0,0.0,4.0,13.0,1.0,0.0,0.0,0.170240119099617,-4.948678493499756
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YJYZQCROADTQPE-UHFFFAOYSA-N,YJYZQCROADTQPE,O=C(Nc1ccccc1F)N1CCCC1c1cccnc1,geom_drugs,True,batch5,-5.926141262054443,0.2808976769447326,2.1408400535583496,3.653543472290039,2.285418748855591,0.9174767136573792,1.0,1.0,0.761904776096344,0.0,2.3726768493652344,0.0,0.0213376097381114,3.253892183303833,0.0,0.0427062176167964,0.2343282252550125,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1622654795646667,-5.926141262054443
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YQKPVAIDOIAKQS-UHFFFAOYSA-O,YQKPVAIDOIAKQS,O=C(Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1ccccc1,geom_drugs,True,batch5,-5.99650764465332,0.2042476683855056,4.909470081329346,4.601807594299316,0.1952574402093887,1.2055341005325315,0.8076708316802979,0.7461751699447632,0.3928571343421936,0.0,2.1211936473846436,0.0,0.0050491318106651,2.983981132507324,0.0,0.0102167604491114,0.5006144046783447,0.0,0.0,6.0,13.0,1.0,1.0,0.0,0.21159029006958,-5.99650764465332
YQNAYSUOOGCTIN-UHFFFAOYSA-N,YQNAYSUOOGCTIN,S=C(Nc1cccc2ccccc12)NC1CCCCC1,geom_drugs,True,batch5,-5.924790382385254,0.2603839635848999,3.3702452182769775,3.821828365325928,1.3017849922180176,0.964845895767212,1.0,0.9751774072647096,0.6000000238418579,0.0,2.1028692722320557,0.0,0.0,3.329111337661743,0.4480608701705932,0.0,1.0,0.0,0.0,9.0,21.0,2.0,2.0,0.0,0.1789047718048095,-5.924790382385254
YQTZGTXLTMZRBB-UHFFFAOYSA-N,YQTZGTXLTMZRBB,COc1cccc(NC(=S)N2CCN(C)CC2)c1,geom_drugs,True,batch5,-6.0865068435668945,0.2904551923274994,2.5423271656036377,3.690197467803955,2.2625818252563477,0.8891182541847229,1.0,0.9970521926879884,0.7222222089767456,1.0,2.083549976348877,0.0,0.0427645035088062,5.382021903991699,0.4224092364311218,0.1406132280826568,1.0,0.0,0.0,4.0,20.0,3.0,4.0,0.0,0.2626961171627044,-6.0865068435668945
YRBYCXIINGBQSM-UHFFFAOYSA-O,YRBYCXIINGBQSM,O=C(c1cccc2ccccc12)N1CC[NH+](CC2CC=CCC2)CC1,geom_drugs,True,batch5,-5.379326343536377,0.271481454372406,4.372786045074463,4.374948501586914,0.5178154706954956,1.1886451244354248,1.0,1.0,0.4799999892711639,0.0,2.3205058574676514,0.0,0.0475353002548217,4.218682289123535,0.0,0.1232294514775276,0.3947555422782898,0.0,0.0,11.0,27.0,2.0,0.0,0.0,0.1303962767124176,-5.379326343536377
YRCJQSOMTKRNQO-UHFFFAOYSA-N,YRCJQSOMTKRNQO,COc1cc(C(=O)n2nc(C)cc2C)ccc1O,geom_drugs,True,batch5,-6.63063907623291,0.3327681124210357,1.061510682106018,1.290429711341858,2.6971588134765625,0.7992544770240784,1.0,1.0,0.8888888955116272,0.0,2.2976458072662354,0.0,0.0,4.902536869049072,0.4859210252761841,0.0,0.3791837096214294,0.0,0.0,4.0,22.0,4.0,2.0,0.0579999983310699,0.203426718711853,-6.63063907623291
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YRVMVANALDYBPB-UHFFFAOYSA-N,YRVMVANALDYBPB,CCCc1cc(C(=O)N2CCCN(C)CC2)cs1,geom_drugs,True,batch5,-6.699917316436768,0.2710948288440704,0.3771643936634063,1.5296767950057983,3.39743971824646,0.9262795448303224,1.0,1.0,0.8333333134651184,1.0,2.0735738277435303,0.0,0.0273752864450216,5.044107437133789,0.2804385721683502,0.1281204372644424,1.0,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.166440725326538,-6.699917316436768
YSFREPVDDBXGAA-UHFFFAOYSA-O,YSFREPVDDBXGAA,CC[NH+]1CCN(C(=O)NC2CCCCC2)CC1,geom_drugs,True,batch5,-5.9564104080200195,0.3133956789970398,0.5836518406867981,2.152556896209717,3.2370879650115967,0.8958566188812256,1.0,1.0,0.8823529481887817,0.0,2.1612741947174072,0.0,0.0773380771279335,3.551274061203003,0.4154034256935119,0.0797610133886337,0.5010898113250732,0.0,0.0,6.0,29.0,4.0,2.0,0.0,0.137919396162033,-5.9564104080200195
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YTAYMZYJZWJIRV-UHFFFAOYSA-N,YTAYMZYJZWJIRV,NC(=O)NC(=O)CSc1cccc(C(F)(F)F)c1,geom_drugs,True,batch5,-5.597445487976074,0.3480737209320068,0.7221910953521729,1.4064273834228516,3.0607869625091553,0.7709820866584778,1.0,0.8932783007621765,0.7777777910232544,1.0,1.961233377456665,0.0,0.0080654313787817,1.02107036113739,0.8554638624191284,0.0264305584132671,1.0,1.0,0.2628946900367737,4.0,16.0,3.0,1.0,0.1523749977350235,0.1758348643779754,-5.597445487976074
YTAYNQHQGORWCD-UHFFFAOYSA-N,YTAYNQHQGORWCD,O=C(CSCc1ccccn1)Nc1ccccc1,geom_drugs,True,batch5,-5.182711124420166,0.2946263551712036,2.5297865867614746,4.05293083190918,2.4976894855499268,0.8416630625724792,1.0,0.7976417541503906,0.6666666865348816,1.0,1.8175156116485596,0.0,0.0,4.605005741119385,0.1756101101636886,0.0,0.528737485408783,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1632865965366363,-5.182711124420166
YTCKWXQUTALFJI-UHFFFAOYSA-N,YTCKWXQUTALFJI,CC(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1,geom_drugs,True,batch5,-6.419663906097412,0.2891547977924347,2.182691812515259,1.85067617893219,2.1318485736846924,0.8512974977493286,1.0,1.0,0.7777777910232544,1.0,1.7993905544281006,0.0,0.0,6.207880973815918,0.5479974746704102,0.0,0.219849407672882,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.1205874755978584,-6.419663906097412
YTDUYMSACWVVTD-UHFFFAOYSA-N,YTDUYMSACWVVTD,CCC1Nc2ccccc2-c2nnc(SC)nc2O1,geom_drugs,True,batch5,-4.775891304016113,0.2594395279884338,3.6904938220977783,4.384718418121338,1.729454517364502,0.8546236753463745,0.848355770111084,0.520400881767273,0.5789473652839661,0.0,2.2312917709350586,0.0,0.0,3.881447315216065,0.0,0.0,0.3455251455307007,0.0,0.0,3.0,9.0,4.0,1.0,0.0,0.1441844403743744,-4.775891304016113
YTWMJESCVWECIP-UHFFFAOYSA-N,YTWMJESCVWECIP,CCn1cc(C(=O)O)c(=O)c2cc(OC)ccc21,geom_drugs,True,batch5,-3.6724507808685303,0.3095079064369201,3.9641363620758057,4.208927154541016,1.2870614528656006,0.7848315238952637,0.8233844041824341,0.5682191252708435,0.6111111044883728,0.0,2.2143256664276123,0.0,0.0223354492336511,2.945744752883911,0.0,0.0453987084329128,0.1992605924606323,0.0,0.0,0.0,9.0,4.0,2.0,0.1137333363294601,0.1646669805049896,-3.6724507808685303
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YUQOKABAGILTHN-UHFFFAOYSA-N,YUQOKABAGILTHN,CC(=O)Nc1ccc(N2Cc3ccccc3C2)cc1,geom_drugs,True,batch5,-6.000271797180176,0.2865712344646454,1.582735896110535,3.066378593444824,2.718886137008667,0.856086015701294,1.0,1.0,0.7368420958518982,1.0,2.025315284729004,0.0,0.0,3.1033952236175537,0.6561469435691833,0.0,0.4213148355484009,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1358106732368469,-6.000271797180176
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ZFSUFHLAYTXSKQ-UHFFFAOYSA-N,ZFSUFHLAYTXSKQ,COCC(C)N=Cc1c(O)[nH]c2ccccc12,geom_drugs,True,batch5,-4.986855983734131,0.291536808013916,4.040240287780762,3.385204315185547,1.1087758541107178,0.7878709435462952,0.8810122013092041,0.7676295638084412,0.5882353186607361,2.0,1.802198886871338,0.0,0.0,3.505937099456787,0.6604189276695251,0.0,0.6012859344482422,0.0,0.0,3.0,12.0,1.0,3.0,0.0,0.1594483405351638,-4.986855983734131
ZFWZDHDCNOBUOJ-UHFFFAOYSA-N,ZFWZDHDCNOBUOJ,CC(C)NC(=S)NN(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,-4.493464469909668,0.2229325771331787,4.1246490478515625,4.715939044952393,1.4464229345321655,0.9718422889709472,0.8946895599365234,0.7457547783851624,0.5,1.0,1.9799562692642212,0.0,0.0,5.4389495849609375,0.0559227205812931,0.0,0.4989833235740661,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.3928872644901275,-4.493464469909668
ZGEBAJNWJOEVDJ-UHFFFAOYSA-N,ZGEBAJNWJOEVDJ,COC(C(=O)Nc1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch5,-5.419594764709473,0.3056074678897857,1.0937130451202393,2.6168298721313477,3.2097158432006836,0.8399999737739563,1.0,1.0,0.8421052694320679,0.0,2.263679265975952,0.0,0.0,2.554901123046875,0.0,0.0,0.3160004913806915,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.1498219817876815,-5.419594764709473
ZGEXYNBHYVEWKT-UHFFFAOYSA-N,ZGEXYNBHYVEWKT,O=c1cc(CO)occ1OCc1ccccc1,geom_drugs,True,batch5,-5.8263654708862305,0.3629118502140045,1.425751566886902,0.925206422805786,2.6566991806030273,0.7480143308639526,1.0,0.9192217588424684,0.8235294222831726,1.0,2.099281072616577,0.0,0.0,2.7016806602478027,0.0,0.0,0.5335835218429565,0.0,0.0,4.0,17.0,4.0,3.0,0.0,0.1790552884340286,-5.8263654708862305
ZGZISVFFENLHNY-UHFFFAOYSA-N,ZGZISVFFENLHNY,S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-4.877528190612793,0.2795098125934601,1.3365514278411863,2.8722054958343506,2.8410980701446533,0.8934480547904968,1.0,0.9232904314994812,0.7222222089767456,0.0,2.360243797302246,0.0,0.0,2.3870184421539307,0.0,0.0,0.7157782912254333,0.0,0.0,5.0,19.0,3.0,3.0,0.0,0.1663569658994674,-4.877528190612793
ZHBZKSPOQFXRSY-UHFFFAOYSA-N,ZHBZKSPOQFXRSY,C=CCNc1nc(N2CCCC2)nc2ccccc12,geom_drugs,True,batch5,-4.584256649017334,0.2988106608390808,3.6566107273101807,4.494465351104736,1.8850727081298828,0.8723154067993164,1.0,0.7976417541503906,0.5789473652839661,1.0,1.9651358127593992,0.0,0.0451557449996471,3.687662363052368,0.3172532021999359,0.0479218289256095,1.0,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1962924599647522,-4.584256649017334
ZHWQVVWSFHSSAO-UHFFFAOYSA-N,ZHWQVVWSFHSSAO,CC1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1,geom_drugs,True,batch5,-4.80675745010376,0.2706564366817474,3.411602735519409,4.005181312561035,1.6440027952194214,1.174767017364502,1.0,1.0,0.5600000023841858,0.0,2.2783737182617188,0.0,0.045615080744028,2.300297975540161,0.0,0.1116927191615104,0.5715972781181335,0.0,0.0,11.0,26.0,3.0,1.0,0.0,0.1422237604856491,-4.80675745010376
ZHXOPHDZULCEBH-UHFFFAOYSA-N,ZHXOPHDZULCEBH,Cc1cccc(NC(=S)Nc2ccc(Br)cc2)c1,geom_drugs,True,batch5,-5.160289764404297,0.2535331547260284,3.947338104248047,4.8570404052734375,2.482154607772827,0.875870943069458,0.946696639060974,0.7716982960700989,0.5555555820465088,2.0,1.9030681848526,0.0,0.0,4.925075531005859,0.1564702987670898,0.0,0.9234544634819032,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1809859573841095,-5.160289764404297
ZIARRVOVIIMKBW-UHFFFAOYSA-N,ZIARRVOVIIMKBW,Cc1cc(C)c2c(CN3CCC(C)CC3)cc(=O)oc2c1,geom_drugs,True,batch5,-4.737361431121826,0.2603509128093719,3.9789023399353023,5.125799179077148,2.1992902755737305,1.006078839302063,1.0,1.0,0.523809552192688,0.0,2.31835412979126,0.0,0.0116160828620195,5.295794486999512,0.1467875242233276,0.0696600005030632,0.2708090543746948,0.0,0.0,3.0,27.0,1.0,1.0,0.0,0.1779164373874664,-4.737361431121826
ZIGYPLJRVSVUIL-UHFFFAOYSA-N,ZIGYPLJRVSVUIL,O=C(Nc1cccc(Cl)c1)OCc1ccccn1,geom_drugs,True,batch5,-5.214737892150879,0.3438190519809723,2.051097869873047,1.1848238706588743,2.020157814025879,0.8007455468177795,1.0,0.94516521692276,0.7777777910232544,0.0,2.361607789993286,0.0,0.0269792769104242,1.8001165390014648,0.5948526859283447,0.0440351217985153,1.0,1.0,0.7246883511543274,7.0,18.0,4.0,1.0,0.0,0.1465948075056076,-5.214737892150879
ZIMZFSOQTMGWGR-UHFFFAOYSA-N,ZIMZFSOQTMGWGR,COC1CCCCC1Nc1cccc(SC)c1,geom_drugs,True,batch5,-5.8293585777282715,0.2736340761184692,2.739414930343628,3.3845174312591553,1.5422418117523191,0.8832401633262634,1.0,0.9232904314994812,0.6470588445663452,1.0,1.8576998710632324,0.0,0.0,2.2716143131256104,0.8035268187522888,0.0,1.0,0.0,0.0,6.0,19.0,1.0,2.0,0.0,0.1824472099542617,-5.8293585777282715
ZINMQQDEGZXEHA-UHFFFAOYSA-O,ZINMQQDEGZXEHA,CSc1ccc(CNC2C[NH+]3CCC2CC3)cc1,geom_drugs,True,batch5,-6.428890228271484,0.2763334810733795,0.7827263474464417,2.3326780796051025,3.025885581970215,0.9314695596694946,1.0,1.0,0.8888888955116272,0.0,2.2342188358306885,0.0,0.0198426824063062,5.5178141593933105,0.0,0.1520254760980606,0.670263409614563,0.0,0.0,8.0,26.0,2.0,2.0,0.0,0.1925389617681503,-6.428890228271484
ZIPNPHODCJOAKC-UHFFFAOYSA-N,ZIPNPHODCJOAKC,CCc1ccccc1NC(=O)Nc1cccc(F)c1,geom_drugs,True,batch5,-5.929539203643799,0.3085659444332123,1.506709337234497,2.659555196762085,3.1693077087402344,0.848315417766571,1.0,1.0,0.7894737124443054,0.0,2.1226303577423096,0.0,0.01723656617105,2.3429555892944336,0.0817417204380035,0.0414219722151756,0.7387281656265259,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1808366179466247,-5.929539203643799
ZIVNUWICSJWDPM-UHFFFAOYSA-N,ZIVNUWICSJWDPM,CC1=CC(C)C2(CO)COC(c3cccnc3)C1C2C,geom_drugs,True,batch5,-6.882250785827637,0.2492295056581497,1.824534893035889,1.5241304636001587,2.9158670902252197,0.9720430374145508,1.0,1.0,0.800000011920929,1.0,1.7448062896728516,0.0,0.0,2.169708490371704,0.8258633613586426,0.0,1.0,0.0,0.0,18.0,32.0,2.0,2.0,0.0,0.1928639411926269,-6.882250785827637
ZIWXUBMODWBKQB-UHFFFAOYSA-N,ZIWXUBMODWBKQB,O=C(CN1CCOCC1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch5,-5.89066743850708,0.2948449254035949,0.4967941343784332,1.4345862865447998,3.188599109649658,0.8593835234642029,1.0,1.0,0.9444444179534912,0.0,2.1354408264160156,0.0,0.0,2.183631658554077,0.0723990797996521,0.0,1.0,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.1945965439081192,-5.89066743850708
ZIXDZKNKIQUNRL-UHFFFAOYSA-N,ZIXDZKNKIQUNRL,O=C(NN=C1C2CC3CC(C2)CC1C3)c1cccs1,geom_drugs,True,batch5,-6.412832736968994,0.2829591631889343,2.6355714797973633,3.9569575786590576,2.825441598892212,0.8848458528518677,1.0,1.0,0.7368420958518982,0.0,2.4222304821014404,0.0,0.0,5.7139153480529785,0.1639520972967147,0.0,0.6874669194221497,0.0,0.0,10.0,25.0,3.0,0.0,0.0,0.1112304180860519,-6.412832736968994
ZIYRGYNGBJITHY-UHFFFAOYSA-N,ZIYRGYNGBJITHY,CC1CCN(c2cc(Br)c([N+](=O)[O-])cc2F)CC1,geom_drugs,True,batch5,-6.151546478271484,0.3052848875522613,1.9693423509597776,3.3817477226257324,2.463146448135376,0.8405448198318481,1.0,1.0,0.7777777910232544,0.0,2.51546573638916,0.0,0.0,5.078789710998535,0.2599188089370727,0.0,0.8001633286476135,0.0,0.0,7.0,27.0,1.0,1.0,0.0,0.1542843133211136,-6.151546478271484
ZJKDSJQSAHGPTC-FOCLMDBBSA-O,ZJKDSJQSAHGPTC,COc1ccccc1CC1/C(=N/O)C2CC[NH+]1CC2,geom_drugs,True,batch5,-6.511663913726807,0.2879685759544372,2.8583600521087646,3.738565444946289,2.025251865386963,0.9017634391784668,1.0,0.9970521926879884,0.6842105388641357,1.0,1.8608893156051636,0.0,0.0478496439754962,4.6333770751953125,0.2960114777088165,0.1599487513303756,0.9332390427589417,0.0,0.0,9.0,20.0,3.0,3.0,0.0,0.2268562465906143,-6.511663913726807
ZJNOHZUYPLJTGK-UHFFFAOYSA-N,ZJNOHZUYPLJTGK,COC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1,geom_drugs,True,batch5,-5.413553714752197,0.3514096140861511,0.5689827799797058,1.3938950300216677,3.185514450073242,0.798939049243927,1.0,1.0,0.8888888955116272,0.0,2.263751268386841,0.0,0.0409114584326744,3.915310859680176,0.5696913003921509,0.0464942008256912,0.1967761814594268,0.0,0.0,2.0,20.0,3.0,1.0,0.0,0.1383281201124191,-5.413553714752197
ZJNOYQKBMKMKHR-UHFFFAOYSA-N,ZJNOYQKBMKMKHR,Cc1cc(=S)cc(C)n1CCCn1ccnc1,geom_drugs,True,batch5,-6.511096954345703,0.3198912143707275,0.8585346341133118,2.3905954360961914,2.938421726226806,0.842265248298645,1.0,1.0,0.9411764740943908,0.0,2.2131154537200928,0.0,0.0347054786980152,5.816904544830322,0.35174560546875,0.1922784894704818,0.5287696719169617,0.0,0.0,4.0,28.0,3.0,1.0,0.0,0.1521166712045669,-6.511096954345703
ZJQIAXZESQBAFQ-UHFFFAOYSA-N,ZJQIAXZESQBAFQ,Cc1cccc(Cc2c(C)[nH]c(=O)c(C#N)c2C)c1,geom_drugs,True,batch5,-6.7132697105407715,0.2773537337779999,2.776890516281128,3.9862349033355713,2.5507664680480957,0.8747813701629639,1.0,1.0,0.6842105388641357,1.0,1.9993202686309817,0.0,0.0,6.53830623626709,0.0624030418694019,0.0,0.5684459805488586,0.0,0.0,6.0,24.0,1.0,0.0,0.0,0.1503999233245849,-6.7132697105407715
ZJQUGUVYOJWALQ-UHFFFAOYSA-N,ZJQUGUVYOJWALQ,Clc1ccc(-c2c[n+](Cc3ccc(Cl)cc3Cl)c3n2CCCCC3)cc1,geom_drugs,True,batch5,-4.887450218200684,0.2500206232070923,4.40504264831543,4.497372150421143,1.3046828508377075,1.2426953315734863,1.0,1.0,0.4615384638309479,0.0,2.3373212814331055,0.0,0.0,5.373050212860107,0.2628543674945831,0.0,0.4549644291400909,0.0,0.0,6.0,18.0,1.0,0.0,0.0,0.1245456114411354,-4.887450218200684
ZJSBHNKQNKGSNS-UHFFFAOYSA-N,ZJSBHNKQNKGSNS,O=C(NCc1ccccc1Cl)c1csc2c1CCCCC2,geom_drugs,True,batch5,-5.960430145263672,0.2547217309474945,2.464040756225586,3.657905101776123,2.1158769130706787,1.0105806589126587,1.0,1.0,0.7142857313156128,0.0,2.189901113510132,0.0,0.0,3.1980981826782227,0.4953512251377105,0.0,0.5880522131919861,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1351245045661926,-5.960430145263672
ZJVSMNUQLFPGLA-UHFFFAOYSA-N,ZJVSMNUQLFPGLA,O=c1[nH]ncc(NCCc2ccccc2)c1Cl,geom_drugs,True,batch5,-5.3895721435546875,0.3484801352024078,3.068395614624023,2.6596550941467285,2.603410005569458,0.7785519957542419,1.0,0.9711086750030518,0.6470588445663452,0.0,2.321194648742676,0.0,0.0,6.0814208984375,0.3790304660797119,0.0,0.580503523349762,0.0,0.0,10.0,19.0,1.0,1.0,0.0,0.1822679191827774,-5.3895721435546875
ZKDJTQMXLPCOTF-UHFFFAOYSA-O,ZKDJTQMXLPCOTF,COc1cccc(Sc2ccccc2C[NH+](C)C)c1,geom_drugs,True,batch5,-5.82268762588501,0.2674010097980499,2.572960376739502,2.1887240409851074,2.6120853424072266,0.9474121928215028,1.0,0.94516521692276,0.6315789222717285,0.0,2.2935950756073,0.0,0.0082608219236135,6.612194538116455,0.4881820678710937,0.1517587453126907,0.5496928691864014,0.0,0.0,3.0,18.0,1.0,1.0,0.0,0.1769951581954956,-5.82268762588501
ZKMFTDFVDFOUAR-UHFFFAOYSA-N,ZKMFTDFVDFOUAR,Fc1ccccc1OCCCN1CCOCC1,geom_drugs,True,batch5,-6.218143463134766,0.3714810907840729,1.2937099933624268,2.649489641189575,2.8657078742980957,0.8114408850669861,1.0,1.0,0.8235294222831726,0.0,2.2377617359161377,0.0,0.1053887903690338,3.3152894973754883,0.5141416788101196,0.1057395711541175,1.0,0.0,0.0,4.0,25.0,2.0,3.0,0.0,0.1298521757125854,-6.218143463134766
ZKMUSVGIIHVYMN-UHFFFAOYSA-N,ZKMUSVGIIHVYMN,S=C(NCc1ccncc1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch5,-5.755105018615723,0.2763245701789856,2.591705560684204,3.21093487739563,1.7201789617538452,0.9020788669586182,1.0,0.8454599976539612,0.6842105388641357,0.0,2.1025173664093018,0.0,0.0,3.28197717666626,0.4460614919662475,0.0,1.0,0.0,0.0,7.0,16.0,3.0,2.0,0.0,0.3102543652057647,-5.755105018615723
ZKPOFKLJKCLAMP-UHFFFAOYSA-N,ZKPOFKLJKCLAMP,Cc1cccc(NC(=O)CCCc2ccccc2)c1,geom_drugs,True,batch5,-4.640257835388184,0.2736007869243622,0.8153420686721802,2.1719560623168945,3.391713380813598,0.9101075530052184,1.0,1.0,0.7368420958518982,0.0,2.2964513301849365,0.0,0.0,2.921783924102783,0.0,0.0,0.6280496716499329,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1619131416082382,-4.640257835388184
ZLGFQLPXUYLISW-RQZCQDPDSA-N,ZLGFQLPXUYLISW,CN(/N=C/c1cc(Br)cc(Br)c1O)c1ccccc1,geom_drugs,True,batch5,-5.218039035797119,0.2620644867420196,1.9090038537979128,3.186290740966797,2.9759528636932373,0.9149534106254578,1.0,0.9711086750030518,0.6842105388641357,1.0,1.789013385772705,0.0,0.0,5.610276222229004,0.0227318275719881,0.0,0.3849388360977173,0.0,0.0,8.0,19.0,3.0,1.0,0.0,0.2050037235021591,-5.218039035797119
ZLVPOCYJHQQKHA-UHFFFAOYSA-N,ZLVPOCYJHQQKHA,CCc1ccc2oc(=O)cc(CN3CCC(C)CC3)c2c1,geom_drugs,True,batch5,-4.778271675109863,0.2897101640701294,4.390049934387207,4.235044479370117,0.8276005387306213,1.0077706575393677,1.0,0.9792460799217224,0.4285714328289032,0.0,2.338169574737549,0.0,0.0772019252181053,3.832317590713501,0.675166130065918,0.0853176042437553,1.0,0.0,0.0,8.0,22.0,1.0,2.0,0.0,0.1274905055761337,-4.778271675109863
ZLXKFWKNGJTPKF-JYRVWZFOSA-N,ZLXKFWKNGJTPKF,Cc1ccccc1NC(=O)/C(C#N)=C\c1ccsc1,geom_drugs,True,batch5,-5.213250160217285,0.2822993695735931,3.303749084472656,4.02509069442749,1.5347192287445068,0.8588960766792297,0.9888078570365906,0.8454599976539612,0.5789473652839661,1.0,1.897177815437317,0.0,0.0,4.380274772644043,0.2462919801473617,0.0,0.3812029957771301,0.0,0.0,7.0,16.0,2.0,0.0,0.0,0.128740981221199,-5.213250160217285
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ZYUKDDGJESKRAK-UHFFFAOYSA-N,ZYUKDDGJESKRAK,Cc1nc(CC(=O)c2ccc(O)cc2O)cs1,geom_drugs,True,batch5,-5.63817834854126,0.3567458689212799,1.3946298360824585,2.8855440616607666,2.5688931941986084,0.7556415796279907,1.0,0.86733478307724,0.8235294222831726,1.0,1.835162878036499,0.0,0.0,5.100232124328613,0.0647575035691261,0.0,0.3620167672634125,0.0,0.0,3.0,15.0,3.0,1.0,0.1302500069141388,0.1176879033446312,-5.63817834854126
ZYVSHUVXTPVGKM-UHFFFAOYSA-N,ZYVSHUVXTPVGKM,Cc1ccccc1CN1CCCN(C(=O)CCl)CC1,geom_drugs,True,batch5,-6.177436351776123,0.3128388524055481,2.6325762271881104,3.9552698135375977,2.2373645305633545,0.9540932178497314,1.0,1.0,0.7368420958518982,0.0,2.3393144607543945,0.0,0.1122414544224739,2.4781532287597656,0.7344725131988525,0.1278577297925949,1.0,0.0,0.0,8.0,25.0,2.0,1.0,0.0,0.1139509528875351,-6.177436351776123
ZYWMFNDRKSPWOT-UHFFFAOYSA-N,ZYWMFNDRKSPWOT,CCc1ccc(NC(=O)Nc2cccs2)cc1,geom_drugs,True,batch5,-5.656243324279785,0.3404516577720642,2.612417697906494,3.9449985027313232,2.18261194229126,0.7966738343238831,1.0,0.8973469734191895,0.7058823704719543,0.0,2.143735408782959,0.0,0.0128505574539303,4.651028156280518,0.1981583535671234,0.0435062646865844,0.8121846318244934,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.1660865843296051,-5.656243324279785
ZZGNRQDFJUEJJV-UHFFFAOYSA-O,ZZGNRQDFJUEJJV,C[NH+](C)C(C)(C)C#CCC(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,-4.533724784851074,0.2559341192245483,4.402270317077637,4.11476993560791,0.4319823086261749,1.113232970237732,1.0,1.0,0.5,1.0,1.848652720451355,0.0,0.0341336764395237,5.504318714141846,0.5875073671340942,0.1287349313497543,1.0,1.0,0.3439264297485351,10.0,19.0,0.0,1.0,0.0,0.1093323156237602,-4.533724784851074
ZZJVRPVNTZKEPA-UHFFFAOYSA-N,ZZJVRPVNTZKEPA,Cc1cccc(N2CN(Cc3ccco3)CNC2=S)c1C,geom_drugs,True,batch5,-5.3567070960998535,0.3076635003089905,3.254974603652954,3.4365525245666504,1.1427898406982422,0.9889605641365052,1.0,0.8973469734191895,0.6190476417541504,1.0,1.9304178953170776,0.0,0.1349563896656036,2.4529502391815186,0.796785831451416,0.1551624238491058,1.0,0.0,0.0,4.0,18.0,4.0,2.0,0.0,0.0799526646733284,-5.3567070960998535
ZZPKWPJGUMQALM-UHFFFAOYSA-O,ZZPKWPJGUMQALM,O=C(NCC[NH+]1CCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch5,-5.977245330810547,0.3558104634284973,0.5777678489685059,1.2714877128601074,2.9364776611328125,0.8377634286880493,1.0,1.0,0.8235294222831726,0.0,2.283868312835694,0.0,0.1085928604006767,2.0446386337280273,0.8001399636268616,0.1516114026308059,1.0,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.1209910660982132,-5.977245330810547
ZZRFEQGCKWDTGB-UHFFFAOYSA-N,ZZRFEQGCKWDTGB,N#Cc1ccsc1NC(=O)CN1CCCCC1,geom_drugs,True,batch5,-5.398593902587891,0.3782694041728973,0.9763087034225464,2.060274124145508,3.0211660861968994,0.8088602423667908,1.0,1.0,0.9411764740943908,0.0,2.2077019214630127,0.0,0.1164591014385223,3.926218509674072,0.4183246791362762,0.1328722983598709,1.0,0.0,0.0,6.0,18.0,4.0,2.0,0.0,0.2725090086460113,-5.398593902587891
ZZUCJGSOKDNIEZ-UHFFFAOYSA-N,ZZUCJGSOKDNIEZ,O=c1oc2ccccc2c(O)c1CN1CCCCC1,geom_drugs,True,batch5,-5.947035789489746,0.3136109113693237,0.123226873576641,1.8044583797454832,3.355584144592285,0.8537634611129761,1.0,1.0,0.9473684430122375,1.0,2.0655152797698975,0.0,0.0573286525905132,2.195680618286133,0.8962274193763733,0.0737709403038024,0.4754793643951416,0.0,0.0,3.0,22.0,4.0,3.0,0.0,0.161301776766777,-5.947035789489746
ZZURJPDTSKXNRZ-UHFFFAOYSA-N,ZZURJPDTSKXNRZ,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccnc1,geom_drugs,True,batch5,-5.69666862487793,0.2712231576442718,3.7889513969421382,4.8224310874938965,1.7981257438659668,0.825892448425293,0.8595577478408813,0.7721186280250549,0.550000011920929,1.0,1.8604226112365725,0.0,0.0044028488919138,2.133871078491211,0.0,0.0116996234282851,0.6497949957847595,0.0,0.0,2.0,14.0,1.0,0.0,0.0,0.1801889985799789,-5.69666862487793
ZZVUWRFHKOJYTH-UHFFFAOYSA-O,ZZVUWRFHKOJYTH,C[NH+](C)CCOC(c1ccccc1)c1ccccc1,geom_drugs,True,batch5,-4.468879222869873,0.2663200199604034,3.480682373046875,4.527470111846924,2.0919699668884277,0.9442006945610046,1.0,0.9929835200309752,0.6315789222717285,0.0,2.1584603786468506,0.0,0.0043201153166592,6.483450412750244,0.0,0.1279565244913101,0.6056285500526428,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1483932584524154,-4.468879222869873
AABUNLHOJSIYEC-UHFFFAOYSA-N,AABUNLHOJSIYEC,O=C(NC1CC1)C1CC(=O)N(c2ccccc2)C1,geom_drugs,True,batch4,-6.452969074249268,0.3179827630519867,0.6855108737945557,2.306328535079956,3.1295673847198486,0.820358395576477,1.0,1.0,0.8888888955116272,0.0,2.2967751026153564,0.0,0.0,1.80081045627594,0.4403295218944549,0.0,0.5472878813743591,0.0,0.0,4.0,21.0,4.0,1.0,0.0,0.1387233585119247,-6.452969074249268
AACVCICCSUEVIJ-UHFFFAOYSA-N,AACVCICCSUEVIJ,O=C1CC(c2ccncc2)c2cc3c(cc2N1)OCO3,geom_drugs,True,batch4,-6.21379280090332,0.3070128858089447,3.43725323677063,3.9017958641052246,1.685408115386963,0.8218207955360413,1.0,0.8932783007621765,0.6499999761581421,1.0,1.8614219427108765,0.0,0.0,1.2598620653152466,0.7739269137382507,0.0,1.0,0.0,0.0,6.0,16.0,3.0,3.0,0.0044999998062849,0.1626646220684051,-6.21379280090332
AAJINUUEBDIAGI-UHFFFAOYSA-N,AAJINUUEBDIAGI,N#Cc1ccccc1NC(=S)Nc1ccc(F)cc1,geom_drugs,True,batch4,-5.172509670257568,0.3118245303630829,0.8733095526695251,2.4636430740356445,2.892768621444702,0.8298494815826416,1.0,1.0,0.8947368264198303,0.0,2.256261825561523,0.0,0.0,2.3726632595062256,0.0,0.0,0.852602481842041,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.5455448031425476,-5.172509670257568
AALMRCUSSDYMBE-UHFFFAOYSA-N,AALMRCUSSDYMBE,COc1ccc(C2C=C(C)Nc3nc4ccccc4n32)cc1,geom_drugs,True,batch4,-6.08332109451294,0.2454565614461898,3.9946773052215576,5.043247699737549,2.499082326889038,0.9616057276725768,0.9780600070953368,0.7935730814933777,0.5454545617103577,1.0,1.8575260639190676,0.0,0.0,3.746633768081665,0.4268228709697723,0.0,1.0,0.0,0.0,5.0,14.0,3.0,1.0,0.0,0.288972944021225,-6.08332109451294
AASPAOJZNHOWBS-UHFFFAOYSA-N,AASPAOJZNHOWBS,CC1(c2ccccc2)NC(=O)N(CC#N)C1=O,geom_drugs,True,batch4,-6.350419521331787,0.3922714293003082,1.868480205535889,3.150911331176758,2.129001379013061,0.7355125546455383,1.0,0.9192217588424684,0.8823529481887817,0.0,2.109360694885254,0.0,0.0206365101039409,2.8729279041290283,0.0,0.0423917211592197,0.7897716164588928,0.0,0.0,5.0,17.0,5.0,1.0,0.2199999988079071,0.3387836515903473,-6.350419521331787
AAVUKLGYVIGYKQ-UHFFFAOYSA-N,AAVUKLGYVIGYKQ,O=C(Nc1ccncc1)Nc1ccc(Cl)cc1,geom_drugs,True,batch4,-5.317296981811523,0.3797937929630279,1.2303669452667236,2.341095209121704,3.2375376224517822,0.7507096529006958,1.0,0.9808375239372252,0.8235294222831726,0.0,2.1987431049346924,0.0,0.0201368276029825,2.65350341796875,0.0,0.0433957800269126,0.5667835474014282,0.0,0.0,1.0,17.0,3.0,2.0,0.0,0.1309508830308914,-5.317296981811523
ABIVOOWWGYJNLV-UHFFFAOYSA-N,ABIVOOWWGYJNLV,NC(=O)C1CCCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch4,-7.03762674331665,0.2928799986839294,3.134521961212158,2.3705074787139893,1.6244786977767944,0.8281863927841187,1.0,0.9548940062522888,0.6666666865348816,2.0,1.8348647356033323,0.0,0.0,5.0619940757751465,0.7589277029037476,0.0,0.8985908627510071,0.0,0.0,3.0,16.0,1.0,2.0,0.0,0.1784181445837021,-7.03762674331665
ABJREBLDBBCTRL-UHFFFAOYSA-N,ABJREBLDBBCTRL,Cn1c(N)cc(-c2ccc(F)cc2)c(C#N)c1=O,geom_drugs,True,batch4,-5.172496318817139,0.3446966409683227,4.1927595138549805,4.568343639373779,1.3663885593414309,0.7575626969337463,0.918005645275116,0.918005645275116,0.6111111044883728,0.0,2.246100187301636,0.0,0.0,6.451722621917725,0.3680281043052673,0.0,0.6332749128341675,0.0,0.0,1.0,16.0,0.0,1.0,0.0,0.1389230787754058,-5.172496318817139
ABNPNGOJWAZAGV-UHFFFAOYSA-N,ABNPNGOJWAZAGV,Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,geom_drugs,True,batch4,-6.923197269439697,0.3776388764381408,1.910472750663757,3.179738759994507,2.1768107414245605,0.7168745398521423,1.0,0.7676295638084412,0.7647058963775635,2.0,1.7816526889801023,0.0,0.0,5.090191841125488,0.5160723328590393,0.0,0.6025984883308411,1.0,0.3726267218589782,4.0,12.0,3.0,2.0,0.1723999977111816,0.1601479798555374,-6.923197269439697
ABOXMPNTIYFYFL-UHFFFAOYSA-N,ABOXMPNTIYFYFL,O=C(NC1CCCCCCC1)c1cnccn1,geom_drugs,True,batch4,-5.473788261413574,0.3065024614334106,3.3560116291046143,3.485393047332764,1.2486116886138916,0.8225950002670288,1.0,1.0,0.7058823704719543,1.0,2.0247952938079834,0.0,0.0,4.564847946166992,0.3797227740287781,0.0,0.1720464676618576,0.0,0.0,9.0,25.0,2.0,1.0,0.0,0.1689794510602951,-5.473788261413574
ABRGGILZLICGJR-UHFFFAOYSA-N,ABRGGILZLICGJR,CC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,geom_drugs,True,batch4,-6.145051002502441,0.2891779839992523,3.661027193069458,3.0420339107513428,1.954506278038025,0.8531039357185364,1.0,0.9232904314994812,0.523809552192688,1.0,1.986903190612793,0.0,0.0022410452365875,5.724326133728027,0.505241334438324,0.0110231526196002,0.428248643875122,0.0,0.0,3.0,19.0,2.0,2.0,0.0,0.2134008854627609,-6.145051002502441
ABSHKNJGBBLVGD-PKNBQFBNSA-N,ABSHKNJGBBLVGD,CC1CCC/C(=C\Nc2ccc(O)cc2)C1=O,geom_drugs,True,batch4,-7.106862545013428,0.3886585235595703,2.7262349128723145,3.5049149990081787,1.7267452478408811,0.8014050126075745,1.0,0.7935730814933777,0.7058823704719543,1.0,1.698395848274231,0.0,0.1499113738536834,3.6417388916015625,0.0865372195839881,0.1574058681726455,0.6512491106987,1.0,0.2755967080593109,7.0,14.0,3.0,2.0,0.0,0.2480013817548751,-7.106862545013428
ABSYTNMWGKZJHH-UHFFFAOYSA-N,ABSYTNMWGKZJHH,CC(=O)Nc1ccc2c(c1)c1ccccc1n2C(C)=O,geom_drugs,True,batch4,-5.1612958908081055,0.265886902809143,3.9350528717041016,4.690617561340332,1.7842230796813965,0.8617920875549316,0.8891026377677917,0.7457547783851624,0.5,0.0,2.2167809009552,0.0,0.0,6.922183990478516,0.2128923535346985,0.0,0.7461855411529541,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1390595287084579,-5.1612958908081055
ABXMCKMEGPJYSS-UHFFFAOYSA-N,ABXMCKMEGPJYSS,Cc1cc(C)c(NC(=O)c2cnn(C)c2)c(C)c1,geom_drugs,True,batch4,-5.128780364990234,0.2953866124153137,3.090916872024536,3.669405221939087,1.5507193803787231,0.8403727412223816,1.0,0.8454599976539612,0.7222222089767456,1.0,2.081007480621338,0.0,0.0,3.54900336265564,0.355664312839508,0.0,0.7028753757476807,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.2034433633089065,-5.128780364990234
ABYXUESOTRGACZ-UHFFFAOYSA-O,ABYXUESOTRGACZ,Cc1ccc(C(=O)OC2CCC[NH+](C)C2)cc1,geom_drugs,True,batch4,-5.940041542053223,0.334525465965271,0.2405221164226532,1.549942135810852,3.280437707901001,0.8371613025665283,1.0,1.0,0.8823529481887817,0.0,2.4215049743652344,0.0,0.0604860894382,2.0379726886749268,0.5203515887260437,0.0847741141915321,1.0,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1247523501515388,-5.940041542053223
ACDZWXXUBFFJME-UHFFFAOYSA-N,ACDZWXXUBFFJME,Cc1c(Cl)cccc1NC(=S)N1CCCCCC1,geom_drugs,True,batch4,-5.322999000549316,0.2590270936489105,3.8608381748199454,4.809093475341797,2.428760528564453,0.92536199092865,1.0,0.8535974025726318,0.5555555820465088,1.0,1.9669679403305051,0.0,0.0,4.386209487915039,0.1855815798044204,0.0,0.8646332621574402,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1407475471496582,-5.322999000549316
ACORVDJWNXVBGX-UHFFFAOYSA-N,ACORVDJWNXVBGX,Cc1c(C(=O)COC(C)(C)C)[nH]c2ccccc12,geom_drugs,True,batch4,-5.404980182647705,0.287952184677124,4.087621212005615,4.044052600860596,0.6256495714187622,0.8634551763534546,0.9807174205780028,0.8932783007621765,0.6111111044883728,0.0,2.1067562103271484,0.0,0.0,4.846863746643066,0.4538096785545349,0.0,0.7711787819862366,0.0,0.0,7.0,16.0,1.0,2.0,0.0,0.1567096561193466,-5.404980182647705
ACPKVLPHIUATOO-UHFFFAOYSA-N,ACPKVLPHIUATOO,CC1(C)c2cc(O)ccc2OC1N1CCOCC1,geom_drugs,True,batch4,-7.118093967437744,0.2938891947269439,0.2861967980861664,1.9733740091323853,3.2141335010528564,0.8429247140884399,1.0,1.0,1.0,1.0,2.0456197261810303,0.0,0.0,3.679734945297241,0.8645133376121521,0.0,0.654855489730835,0.0,0.0,12.0,30.0,4.0,3.0,0.0,0.2778785824775696,-7.118093967437744
ACSAOMBIEDXXQA-UHFFFAOYSA-N,ACSAOMBIEDXXQA,O=S(=O)(NCC1CCCO1)c1ccccc1F,geom_drugs,True,batch4,-5.852136135101318,0.3486146330833435,0.2508413195610046,1.600547194480896,3.286584854125977,0.7783799171447754,1.0,1.0,1.0,0.0,2.324023962020874,0.0,0.0,1.8375914096832275,0.2981996536254883,0.0,1.0,0.0,0.0,6.0,19.0,4.0,1.0,0.0,0.322803646326065,-5.852136135101318
ACYJPUHBPQAFNT-UHFFFAOYSA-N,ACYJPUHBPQAFNT,CCOCCn1c(C(C)O)nc2ccccc21,geom_drugs,True,batch4,-5.839016437530518,0.3041359484195709,2.7467620372772217,3.968761444091797,2.322889804840088,0.8113261461257935,1.0,0.9711086750030518,0.7058823704719543,2.0,2.001020669937134,0.0,0.0,3.447044610977173,0.7123009562492371,0.0,1.0,0.0,0.0,4.0,19.0,2.0,2.0,0.0,0.1489402055740356,-5.839016437530518
ADBUWOWRJOIKST-UHFFFAOYSA-N,ADBUWOWRJOIKST,O=C(NCc1ccccc1)c1cc[n+]([O-])cc1,geom_drugs,True,batch4,-6.525218486785889,0.3726104497909546,1.2383415699005127,1.2096786499023438,2.9008820056915283,0.7483870983123779,1.0,1.0,0.8235294222831726,0.0,2.264559745788574,0.0,0.0,2.022156238555908,0.3354853689670563,0.0,1.0,0.0,0.0,4.0,21.0,2.0,2.0,0.0,0.1615171432495117,-6.525218486785889
ADCVCIBUBAEFRO-UHFFFAOYSA-N,ADCVCIBUBAEFRO,O=NC1=C(c2c(O)[nH]c3ccccc23)CCCC1,geom_drugs,True,batch4,-5.270811080932617,0.3201521337032318,4.188660144805908,4.05455493927002,0.6879491806030273,0.7876415848731995,0.9547739028930664,0.86733478307724,0.6111111044883728,1.0,2.026287317276001,0.0,0.0,4.786149501800537,0.0,0.0,0.4427066743373871,0.0,0.0,0.0,14.0,1.0,1.0,0.0227083340287208,0.0819053873419761,-5.270811080932617
ADDCFQQOXUULHP-UHFFFAOYSA-N,ADDCFQQOXUULHP,Cc1ccc(NC(=O)N2CCCc3ccccc32)cc1,geom_drugs,True,batch4,-5.183328628540039,0.2572686076164245,3.61645770072937,4.710872173309326,2.547523260116577,0.9117993116378784,0.9150460958480836,0.7716982960700989,0.5,0.0,2.1523494720458984,0.0,0.0121148657053709,4.591545104980469,0.2253507822751999,0.0393178984522819,0.672714352607727,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.1426666676998138,-5.183328628540039
ADIMAYPTOBDMTL-UHFFFAOYSA-N,ADIMAYPTOBDMTL,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,geom_drugs,True,batch4,-5.225751876831055,0.2295813262462616,4.1197285652160645,3.3612430095672607,1.4331625699996948,0.8605304956436157,0.7813069820404053,0.7198113203048706,0.449999988079071,1.0,1.8748995065689087,0.0,0.0,5.939755439758301,0.3363219201564789,0.0,0.2999425232410431,0.0,0.0,4.0,13.0,1.0,2.0,0.0070416666567325,0.1278545558452606,-5.225751876831055
ADQPDQYZTDSRTN-UHFFFAOYSA-N,ADQPDQYZTDSRTN,Cn1c(N)c(Br)c(-c2ccc(F)cc2)c(C#N)c1=O,geom_drugs,True,batch4,-3.6678450107574463,0.2061243653297424,5.664784908294678,4.568084716796875,0.989853858947754,0.8274408578872681,0.5710717439651489,0.5710717439651489,0.3684210479259491,0.0,2.508943557739258,0.0,0.0,7.181491374969482,0.6597509980201721,0.0,0.3431794047355652,0.0,0.0,1.0,10.0,0.0,0.0,0.0,0.1536801904439926,-3.6678450107574463
AEBWJNJRYSGZCZ-UHFFFAOYSA-N,AEBWJNJRYSGZCZ,O=C(Nc1ccsc1C(=O)O)c1ccccc1,geom_drugs,True,batch4,-4.586673736572266,0.3211375772953033,4.169014930725098,5.395208835601807,2.2359297275543213,0.7345089316368103,0.7893974184989929,0.6460495591163635,0.529411792755127,1.0,1.977912425994873,0.0,0.0,4.317731380462647,0.2517192661762237,0.0,0.6909274458885193,0.0,0.0,3.0,12.0,2.0,0.0,0.0533333346247673,0.1357889175415039,-4.586673736572266
AEENEVNHEYYRQC-UHFFFAOYSA-N,AEENEVNHEYYRQC,CC(C)(C)c1ccccc1NC(=O)c1cccnc1,geom_drugs,True,batch4,-4.711773872375488,0.2614760100841522,3.601322889328003,4.637871265411377,2.046623706817627,0.8913835287094116,0.92465478181839,0.7198113203048706,0.5789473652839661,0.0,2.2119007110595703,0.0,0.0,3.59206223487854,0.3696649372577667,0.0,0.518212080001831,0.0,0.0,2.0,13.0,3.0,0.0,0.0,0.1245060637593269,-4.711773872375488
AEIKRJVOTGGRQH-UHFFFAOYSA-N,AEIKRJVOTGGRQH,O=C(Nc1cc2c(cc1Br)OCCO2)c1ccco1,geom_drugs,True,batch4,-5.348593711853027,0.3097125589847564,2.9278807640075684,3.9514505863189697,2.6141698360443115,0.8177777528762817,1.0,0.9224947094917296,0.7368420958518982,1.0,1.903699517250061,0.0,0.0,5.4079909324646,0.2453400045633316,0.0,0.6215047240257263,0.0,0.0,4.0,16.0,4.0,3.0,0.0093333330005407,0.1427632570266723,-5.348593711853027
AEKGHWHESMVQCL-UHFFFAOYSA-N,AEKGHWHESMVQCL,Nc1ncccc1OCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-5.540988922119141,0.3483744859695434,0.346111923456192,1.7131261825561523,3.414355516433716,0.7930609583854675,1.0,1.0,0.9473684430122375,1.0,1.809901475906372,0.0,0.0466985665261745,3.766019105911255,0.0,0.101185455918312,0.479304701089859,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.134743645787239,-5.540988922119141
AEQDCEOQPMWHKU-UHFFFAOYSA-N,AEQDCEOQPMWHKU,Nc1nc(Nc2ccccc2)nc(C(F)(F)F)n1,geom_drugs,True,batch4,-5.929966926574707,0.3729559779167175,3.663642883300781,4.872825622558594,2.4032139778137207,0.7132616639137268,0.9302417039871216,0.7198113203048706,0.6111111044883728,1.0,1.7703862190246582,0.0,7.537855253758607e-06,8.361786842346191,0.0,0.0117792654782533,0.2776707112789154,0.0,0.0,5.0,13.0,3.0,2.0,0.1671999990940094,0.16426482796669,-5.929966926574707
AEQQUNVDOPJXJY-UHFFFAOYSA-N,AEQQUNVDOPJXJY,Cc1cc(C(=O)NC(C)c2ccncc2)cs1,geom_drugs,True,batch4,-5.084457874298096,0.2640996277332306,4.3582916259765625,4.345190525054932,1.09027898311615,0.8033548593521118,0.7772514224052429,0.5722878575325012,0.529411792755127,1.0,1.9039807319641116,0.0,0.0,4.198242664337158,0.3927239775657654,0.0,0.7528775930404663,0.0,0.0,5.0,11.0,2.0,1.0,0.0,0.1381159573793411,-5.084457874298096
AEZCSVUXFDTMOY-UHFFFAOYSA-N,AEZCSVUXFDTMOY,C=CCc1cc2c(oc(=O)c3ccccc32)c(C)c1O,geom_drugs,True,batch4,-4.812625408172607,0.2183427214622497,5.256980895996094,5.798370361328125,1.7963486909866333,0.8693906664848328,0.75384521484375,0.6719930768013,0.4000000059604645,1.0,1.76960289478302,0.0,2.5658382583060305e-05,8.442338943481445,0.0701740235090255,0.0494415648281574,0.4951716661453247,0.0,0.0,1.0,13.0,1.0,1.0,0.0,0.1432149410247802,-4.812625408172607
AFBIVMWJUFLUNW-UHFFFAOYSA-N,AFBIVMWJUFLUNW,N#Cc1cccc(NC(=O)Cc2ccccc2)c1,geom_drugs,True,batch4,-5.765934467315674,0.336437851190567,2.11836314201355,3.259608507156372,2.192745447158813,0.7942938804626465,1.0,1.0,0.7222222089767456,0.0,2.2115554809570312,0.0,0.0,3.525221109390259,0.3176640570163727,0.0,0.7856425046920776,0.0,0.0,7.0,19.0,2.0,1.0,0.0,0.2138102799654007,-5.765934467315674
AFFDHNIIGHONII-UHFFFAOYSA-N,AFFDHNIIGHONII,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,geom_drugs,True,batch4,-2.9870693683624268,0.2524107694625854,5.466601848602295,6.251275062561035,2.1803581714630127,1.05711829662323,0.7771782279014587,0.6282434463500977,0.304347813129425,0.0,2.38808822631836,0.0,0.1248697787523269,2.664157629013061,0.681064784526825,0.1341626942157745,1.0,0.0,0.0,2.0,14.0,2.0,2.0,0.0,0.1321625113487243,-2.9870693683624268
AFIITDAYJSUKLN-UHFFFAOYSA-N,AFIITDAYJSUKLN,Clc1ccc(OCCCn2ccnc2)c(Br)c1,geom_drugs,True,batch4,-6.339995384216309,0.3824084401130676,0.5826324224472046,1.419413447380066,3.0002071857452397,0.8283584117889404,1.0,1.0,1.0,0.0,2.2418880462646484,0.0,0.1547513604164123,4.121010780334473,0.77547287940979,0.1913080364465713,0.5584298968315125,0.0,0.0,9.0,26.0,3.0,1.0,0.0,0.1920128464698791,-6.339995384216309
AFIWQAOOUPKHRP-BQYQJAHWSA-N,AFIWQAOOUPKHRP,COc1cccc(/C=C/C(=O)c2ccc[nH]2)c1,geom_drugs,True,batch4,-6.171441078186035,0.3372848331928253,3.1851449012756348,4.689551830291748,2.3222506046295166,0.765304684638977,0.9532556533813475,0.8973469734191895,0.5882353186607361,1.0,1.8753564357757568,0.0,0.0,5.871806621551514,0.2354393601417541,0.0,0.5674160122871399,0.0,0.0,3.0,18.0,1.0,1.0,0.0,0.1411073952913284,-6.171441078186035
AFMMLOHZMBEPQA-UHFFFAOYSA-N,AFMMLOHZMBEPQA,O=C(CN1CCCCCC1)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch4,-4.916032791137695,0.2681626975536346,3.603538990020752,4.627802848815918,2.0796782970428467,1.1210609674453735,1.0,1.0,0.5416666865348816,0.0,2.4198641777038574,0.0,0.039296131581068,2.292486429214477,0.0,0.0965603739023208,1.0,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.1417846232652664,-4.916032791137695
AFQQVNXTHGUXEQ-UHFFFAOYSA-N,AFQQVNXTHGUXEQ,Cc1ccc(C(C)C)c(OC=C2NCCN2)c1,geom_drugs,True,batch4,-6.509166717529297,0.2950648367404938,0.5827470421791077,1.696590781211853,3.104644298553467,0.8409175872802734,1.0,1.0,1.0,1.0,1.6565649509429932,0.0,0.0,3.615715980529785,0.195974975824356,0.0,0.8316166996955872,0.0,0.0,9.0,26.0,3.0,3.0,0.0,0.1688621640205383,-6.509166717529297
AFUBYKNBJKFZMM-UHFFFAOYSA-N,AFUBYKNBJKFZMM,O=C(Nc1ccc(F)cc1)NC1CCCCC1,geom_drugs,True,batch4,-5.582186698913574,0.3556228578090668,2.1485390663146973,3.2625765800476074,2.3064286708831787,0.793433666229248,1.0,1.0,0.7647058963775635,0.0,2.149167776107788,0.0,0.0412043444812297,2.774282693862915,0.6642810702323914,0.0431142039597034,0.754183292388916,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.148060455918312,-5.582186698913574
AFZWZVLPIMHLSE-UHFFFAOYSA-N,AFZWZVLPIMHLSE,Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1,geom_drugs,True,batch4,-3.8846435546875,0.2389698922634124,4.459283351898193,5.599822521209717,2.128414392471313,0.9265089631080629,0.8810253143310547,0.676061749458313,0.4736842215061188,0.0,2.188447952270508,0.0,0.0,4.885021686553955,0.3648019134998321,0.0,0.7772823572158813,0.0,0.0,6.0,15.0,2.0,0.0,0.0,0.1519695371389389,-3.8846435546875
AGFYVJCJRQPJIS-UHFFFAOYSA-N,AGFYVJCJRQPJIS,CC(C)=CC1C=C(C)C(C)C2C(=O)NNC(=O)C12,geom_drugs,True,batch4,-4.109266757965088,0.2516258358955383,4.521539688110352,5.082236289978027,1.2384477853775024,0.8707096576690674,0.8495286703109741,0.8495286703109741,0.4444444477558136,0.0,2.304116487503052,0.0,0.0,5.583437919616699,0.4610887765884399,0.0,0.6967838406562805,0.0,0.0,5.0,18.0,0.0,0.0,0.0,0.1198997348546981,-4.109266757965088
AGGRFNRAFABJFX-UHFFFAOYSA-N,AGGRFNRAFABJFX,CC(C)(C)N1CC2(c3ccccc3)CN(C(C)(C)C)CC(c3ccccc3)(C1)C2=O,geom_drugs,True,batch4,-3.8441126346588135,0.2286840081214904,4.958527565002441,5.17975378036499,1.0289853811264038,1.476759910583496,0.9013687372207642,0.8454599976539612,0.3333333432674408,0.0,2.235650539398194,0.0,0.0074262619018554,6.2701263427734375,0.3282151818275451,0.0783700197935104,0.4670499265193939,0.0,0.0,7.0,16.0,1.0,0.0,0.0,0.171821117401123,-3.8441126346588135
AGJXMOUNRZOAQL-UHFFFAOYSA-O,AGJXMOUNRZOAQL,Cc1cc(Cl)c(OCCC[NH+]2CCCCC2)c(Br)c1,geom_drugs,True,batch4,-5.860208988189697,0.2926288843154907,1.886626362800598,2.920431613922119,2.283997058868408,1.0087168216705322,1.0,1.0,0.7368420958518982,1.0,1.9000002145767207,0.0,0.1060981974005699,3.965346097946167,0.6215488910675049,0.1228303015232086,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.127209335565567,-5.860208988189697
AGJZCWVTGOVGBS-UHFFFAOYSA-N,AGJZCWVTGOVGBS,CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21,geom_drugs,True,batch4,-6.304373264312744,0.2502478361129761,2.458486318588257,1.5273844003677368,2.2866036891937256,1.1488171815872192,1.0,1.0,0.6399999856948853,0.0,2.230911493301392,0.0,0.0,4.924890995025635,0.7757313847541809,0.0,0.5143572092056274,0.0,0.0,10.0,28.0,2.0,1.0,0.0,0.2317858338356018,-6.304373264312744
AGYIICBPHFMLLK-UHFFFAOYSA-N,AGYIICBPHFMLLK,Cc1ccc(N=C2N=C(N)c3ccccc32)c(C)c1,geom_drugs,True,batch4,-6.0908637046813965,0.2917474806308746,2.114312171936035,1.673791766166687,2.575685739517212,0.8466523289680481,1.0,1.0,0.7368420958518982,1.0,1.618318796157837,0.0,0.0,2.05491304397583,0.6735988855361938,0.0,0.7200018167495728,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.0586832202970981,-6.0908637046813965
AGYJJYWOZQGRQG-UHFFFAOYSA-N,AGYJJYWOZQGRQG,C#CC[N+]1(CC#Cc2ccc(C)cc2)CCCCC1,geom_drugs,True,batch4,-4.926212310791016,0.2619457244873047,2.294653415679932,3.660127639770508,2.3184659481048584,0.956100344657898,1.0,1.0,0.6842105388641357,0.0,2.359410047531128,0.0,0.0,5.019351959228516,0.0,0.0,0.2045771926641464,0.0,0.0,4.0,24.0,1.0,0.0,0.0,0.1215028315782547,-4.926212310791016
AHDOSSDHEIHMDN-UHFFFAOYSA-N,AHDOSSDHEIHMDN,Cc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1,geom_drugs,True,batch4,-5.550149917602539,0.2514054179191589,4.48126745223999,5.281058311462402,3.2077786922454834,1.0723440647125244,1.0,1.0,0.5454545617103577,0.0,2.1037914752960205,0.0,0.0,7.188284397125244,0.0,0.0,0.2747694253921509,0.0,0.0,5.0,25.0,1.0,0.0,0.0,0.1518794447183609,-5.550149917602539
AHFWKDHXCSQBLE-UHFFFAOYSA-N,AHFWKDHXCSQBLE,CNC(=S)N1CCN(c2ccccc2OC)CC1,geom_drugs,True,batch4,-6.818862438201904,0.2716968953609466,0.7437731027603149,2.3896217346191406,2.8561480045318604,0.8879140019416809,1.0,1.0,0.8888888955116272,1.0,1.9500389099121092,0.0,0.0,4.339668273925781,0.3783697187900543,0.0,0.7689884305000305,0.0,0.0,8.0,27.0,4.0,4.0,0.0,0.162015214562416,-6.818862438201904
AHIZOMCHRPASHW-UHFFFAOYSA-N,AHIZOMCHRPASHW,Oc1ccc(Cl)cc1C1=NNC(c2cccs2)C1,geom_drugs,True,batch4,-6.628944396972656,0.3114064037799835,0.9268792867660522,2.2315824031829834,3.182821989059448,0.8152831792831421,1.0,1.0,0.8888888955116272,1.0,1.971405267715454,0.0,0.0,4.84077787399292,0.1805868297815323,0.0,0.3445610702037811,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.246631771326065,-6.628944396972656
AHJBWVSIWIQXIW-UHFFFAOYSA-N,AHJBWVSIWIQXIW,O=S(=O)(Nc1cccnc1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch4,-4.133764743804932,0.3623577356338501,0.0857385843992233,1.6942530870437622,3.393882274627685,0.818179190158844,1.0,1.0,1.0,0.0,2.175086736679077,0.0,0.0953683704137802,4.75493049621582,0.4208917021751404,0.1745478957891464,0.5390623807907104,0.0,0.0,2.0,17.0,4.0,1.0,0.0,0.1193897426128387,-4.133764743804932
AHLPZCFSMHPTSO-UHFFFAOYSA-N,AHLPZCFSMHPTSO,O=C(CN1CCCC1)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch4,-4.377657413482666,0.2782240808010101,3.822120666503906,4.079170227050781,1.2559913396835327,1.0037275552749634,1.0,0.8495286703109741,0.5,0.0,2.3073179721832275,0.0,0.0508421100676059,2.078646659851074,0.0,0.1392443776130676,1.0,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1133149117231369,-4.377657413482666
AHZUCLYTAPMAGO-UHFFFAOYSA-N,AHZUCLYTAPMAGO,CN1CC(C(=O)c2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2)C1,geom_drugs,True,batch4,-5.576386451721191,0.254021406173706,3.871509552001953,4.414770603179932,1.5129246711730957,1.1077849864959717,0.901789128780365,0.845880389213562,0.4799999892711639,0.0,2.30202054977417,0.0,0.0620547756552696,2.8561391830444336,0.6563690900802612,0.0639165043830871,1.0,0.0,0.0,3.0,14.0,1.0,0.0,0.0,0.2340597063302993,-5.576386451721191
AIIWMAOPJJUOBY-UHFFFAOYSA-N,AIIWMAOPJJUOBY,CC(C)NC(=O)c1c2c(nc3ccccc13)CCCC2,geom_drugs,True,batch4,-4.137529850006104,0.1867000311613083,5.078791618347168,4.991813659667969,0.7845461368560791,0.9339641332626344,0.7197043299674988,0.5763565301895142,0.3499999940395355,1.0,2.0133073329925537,0.0,0.0,4.038388252258301,0.3430176079273224,0.0,0.7299643158912659,0.0,0.0,7.0,13.0,2.0,1.0,0.0,0.1430336982011795,-4.137529850006104
AIKKJZVAUWDTKS-UHFFFAOYSA-N,AIKKJZVAUWDTKS,Cc1[nH]ccc(=O)c1OCc1ccc(Cl)cc1,geom_drugs,True,batch4,-5.971873760223389,0.3384353220462799,0.8305864930152893,1.357146382331848,3.0997202396392822,0.7786093354225159,1.0,1.0,1.0,1.0,1.6818947792053225,0.0,0.0,3.177209854125977,0.6399802565574646,0.0,0.176872432231903,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.1770971268415451,-5.971873760223389
AIYQKJMMZLHTHH-UHFFFAOYSA-O,AIYQKJMMZLHTHH,CC[NH+](CCO)Cc1csc2ccc(Cl)cc12,geom_drugs,True,batch4,-5.82108736038208,0.3018097877502441,0.4256179928779602,1.4663498401641846,3.083340167999268,0.8640573620796204,1.0,1.0,0.8823529481887817,1.0,2.092149257659912,0.0,0.0429729335010051,4.41366720199585,0.0,0.1242088824510574,0.2661590576171875,0.0,0.0,2.0,27.0,1.0,1.0,0.0,0.6455312967300415,-5.82108736038208
AIZFEOPQVZBNGH-UHFFFAOYSA-N,AIZFEOPQVZBNGH,O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1,geom_drugs,True,batch4,-3.454939365386963,0.1777180582284927,5.567460536956787,5.64232349395752,0.4950311779975891,0.9405878186225892,0.6501182317733765,0.6501182317733765,0.2857142984867096,0.0,2.268671989440918,0.0,0.0,9.006342887878418,0.0429466515779495,0.0,0.3700687289237976,0.0,0.0,5.0,14.0,0.0,0.0,0.0,0.2069045007228851,-3.454939365386963
AIZKGDYJSUOGAD-UHFFFAOYSA-N,AIZKGDYJSUOGAD,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccc1F,geom_drugs,True,batch4,-5.98423957824707,0.2405961155891418,4.098316669464111,3.176016092300415,1.2575547695159912,1.111569881439209,1.0,1.0,0.5199999809265137,1.0,1.6715747117996216,0.0,0.0,2.910031080245972,0.7015267014503479,0.0,0.4857728183269501,2.0,0.9894729256629944,12.0,21.0,3.0,3.0,0.0,0.2058130055665969,-5.98423957824707
AJDDWFGZTFEOME-UHFFFAOYSA-N,AJDDWFGZTFEOME,CCn1ncc(Cl)c1C(=O)Nc1ccncc1,geom_drugs,True,batch4,-4.516472816467285,0.3623806536197662,3.125722646713257,2.875105381011963,2.3534069061279297,0.7567598819732666,0.9861504435539246,0.7198113203048706,0.7058823704719543,0.0,2.286710262298584,0.0,0.0,3.059777021408081,0.4876383543014526,0.0,0.7850828170776367,0.0,0.0,4.0,13.0,4.0,1.0,0.0,0.1512510627508163,-4.516472816467285
AJLPTJNKLGEQHK-UHFFFAOYSA-N,AJLPTJNKLGEQHK,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cccc(F)c1,geom_drugs,True,batch4,-6.50264310836792,0.2546748518943786,3.400378704071045,3.639078378677368,1.4229170083999634,0.9428530335426332,1.0,1.0,0.7142857313156128,1.0,1.6508396863937378,0.0,0.0,5.266930103302002,0.2896018028259277,0.0,0.4181945025920868,0.0,0.0,7.0,25.0,2.0,1.0,0.0,0.1574079543352127,-6.50264310836792
AJQXHMJIKIYRHF-UHFFFAOYSA-N,AJQXHMJIKIYRHF,O=C(Nc1ccc2c(c1)OCO2)c1c(F)cccc1F,geom_drugs,True,batch4,-6.318332672119141,0.34172123670578,2.003190279006958,3.37829065322876,2.7458250522613525,0.7872974872589111,1.0,0.968676507472992,0.699999988079071,0.0,2.2955451011657715,0.0,0.0,2.073909282684326,0.0120807150378823,0.0,0.5740668773651123,0.0,0.0,2.0,16.0,2.0,0.0,0.0,0.3097246587276459,-6.318332672119141
AJUYJZMIDWFGQL-UHFFFAOYSA-O,AJUYJZMIDWFGQL,O=c1cc(CN2CC[NH2+]CC2)nc2sccn12,geom_drugs,True,batch4,-6.768721103668213,0.3613462448120117,1.5435878038406372,3.0817904472351074,2.48543119430542,0.7876989245414734,1.0,0.8973469734191895,0.8235294222831726,0.0,2.1515018939971924,0.0,0.0442917943000793,5.410607814788818,0.4986723065376282,0.1502794027328491,1.0,0.0,0.0,3.0,18.0,4.0,1.0,0.0,0.1537747383117675,-6.768721103668213
AJWMKLWNNYDADX-UHFFFAOYSA-N,AJWMKLWNNYDADX,Cc1cccc(NC(=S)NCC2CCCO2)c1,geom_drugs,True,batch4,-5.217103481292725,0.2698158621788025,3.606597423553467,4.564620494842529,3.196939706802368,0.8442150354385376,0.946696639060974,0.7716982960700989,0.5882353186607361,2.0,1.8933560848236084,0.0,0.0,4.949103355407715,0.0,0.0,0.3611568808555603,0.0,0.0,6.0,15.0,1.0,1.0,0.0,0.2033538818359375,-5.217103481292725
AJYJULRQVNTSIL-UHFFFAOYSA-N,AJYJULRQVNTSIL,O=C(NNC(=O)c1ccccc1F)c1ccco1,geom_drugs,True,batch4,-6.028576374053955,0.3789246678352356,1.7588002681732178,2.842890739440918,2.990464925765991,0.7352544665336609,1.0,0.7445386648178101,0.7222222089767456,1.0,1.8719544410705569,0.0,0.0127400374040007,4.703811168670654,0.1822383850812912,0.0448470935225486,0.6722914576530457,0.0,0.0,3.0,13.0,4.0,0.0,0.151199996471405,0.2598505616188049,-6.028576374053955
AJZKOXQCSHIAOC-UHFFFAOYSA-O,AJZKOXQCSHIAOC,CC1(C)Cc2c(sc3c2C(=O)N(c2ccccc2)C2=NCC[NH+]23)CS1,geom_drugs,True,batch4,-5.103251934051514,0.2036911249160766,5.047221183776856,5.422053337097168,0.9685959219932556,1.1444875001907349,0.8372156620025635,0.7198113203048706,0.4000000059604645,1.0,1.8895297050476076,0.0,0.0091375457122921,5.21388578414917,0.2004427462816238,0.0503738857805728,0.3013476431369781,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.1715729087591171,-5.103251934051514
AKBJMLWAUZEZSK-UHFFFAOYSA-N,AKBJMLWAUZEZSK,CCOC(=O)c1c[nH]c2c(C)cc(C)cc2c1=O,geom_drugs,True,batch4,-6.066874980926514,0.3193154335021972,1.786918044090271,3.22861909866333,2.440917015075684,0.8134193420410156,1.0,0.9929835200309752,0.8333333134651184,1.0,2.0664291381835938,0.0,0.0147329410538077,1.829379677772522,0.2989252507686615,0.0471287444233894,0.6488160490989685,0.0,0.0,6.0,18.0,4.0,2.0,0.0,0.1393709778785705,-6.066874980926514
AKOLVCTUEUWOIR-UHFFFAOYSA-N,AKOLVCTUEUWOIR,COC(=O)c1ccc2c(=O)[nH]c(CCl)nc2c1,geom_drugs,True,batch4,-5.8241963386535645,0.3972058594226837,2.092150926589966,1.7812821865081787,2.9689154624938965,0.7338781356811523,1.0,0.8811323046684265,0.7647058963775635,0.0,2.275021314620972,0.0,0.0286962240934371,4.630165100097656,0.6344115734100342,0.0478517897427082,0.3731080293655395,0.0,0.0,4.0,15.0,3.0,2.0,0.1204999983310699,0.1375718861818313,-5.8241963386535645
AKZFRBCOFKVCHD-UHFFFAOYSA-N,AKZFRBCOFKVCHD,O=C(NC1CCSc2ccccc21)c1cccc(Br)c1,geom_drugs,True,batch4,-5.0035080909729,0.2048633247613906,4.630753040313721,5.407902240753174,3.263635635375977,0.9476702213287354,0.8049364686012268,0.7230842709541321,0.449999988079071,1.0,1.877086877822876,0.0,0.0,4.856919288635254,0.2234563529491424,0.0,0.6957951188087463,0.0,0.0,2.0,12.0,1.0,0.0,0.0,0.1375805735588073,-5.0035080909729
ALFMTFUIVUKCCM-UHFFFAOYSA-N,ALFMTFUIVUKCCM,CCOC(=O)c1sc(-c2ccccc2)cc1N,geom_drugs,True,batch4,-5.716336250305176,0.3411885797977447,2.4268953800201416,1.9972364902496336,2.6880903244018555,0.7865519523620605,0.9808375239372252,0.8932783007621765,0.6470588445663452,1.0,1.9456604719161987,0.0,0.0304180346429348,4.506782054901123,0.6480544805526733,0.0466165393590927,0.3892804384231567,0.0,0.0,2.0,15.0,0.0,2.0,0.0,0.1292776465415954,-5.716336250305176
ALJFIUCZUHWZJB-UHFFFAOYSA-N,ALJFIUCZUHWZJB,CCNC(=S)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch4,-5.039161682128906,0.2099646031856537,4.1131696701049805,4.577047348022461,1.530284762382507,0.9425950050354004,0.8209277987480164,0.6719930768013,0.449999988079071,1.0,2.099721908569336,0.0,0.0,6.19734525680542,0.2395391762256622,0.0,0.7490272521972656,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.1530048698186874,-5.039161682128906
ALJKGVACVAAZMZ-UHFFFAOYSA-N,ALJKGVACVAAZMZ,CN1N=C(C(C)(C)C)CSC1=Nc1ccc(F)cc1,geom_drugs,True,batch4,-5.162628650665283,0.2780553102493286,3.0256030559539795,4.008655548095703,1.9797816276550293,0.9173907041549684,1.0,0.8183004260063171,0.6842105388641357,1.0,2.07313084602356,0.0,0.0371860079467296,4.125025272369385,0.0,0.0921113044023513,0.0144015103578567,0.0,0.0,2.0,14.0,2.0,0.0,0.0,0.1992748379707336,-5.162628650665283
ALKQZAYAWNIANE-UHFFFAOYSA-N,ALKQZAYAWNIANE,Nc1cc2c(cc1C(=O)c1ccccc1)OCCO2,geom_drugs,True,batch4,-5.98814582824707,0.3131608664989471,3.270463466644287,2.131988286972046,1.650181770324707,0.8127312064170837,1.0,0.9192217588424684,0.6842105388641357,1.0,1.8177989721298216,0.0,0.0,3.792975425720215,0.6294049024581909,0.0,0.2735960185527801,0.0,0.0,6.0,17.0,3.0,3.0,0.0193750001490116,0.1481379121541977,-5.98814582824707
ALMKQHFQCZKXAB-UHFFFAOYSA-N,ALMKQHFQCZKXAB,Cc1cc(S(=O)(=O)Nc2ccccc2C)ccc1F,geom_drugs,True,batch4,-4.8555402755737305,0.2943722307682037,3.2226381301879883,2.5868284702301025,1.3832827806472778,0.8603010773658752,1.0,0.7716982960700989,0.5789473652839661,0.0,2.3300013542175293,0.0,0.0,3.2194747924804688,0.5963720679283142,0.0,0.8722326755523682,0.0,0.0,7.0,15.0,2.0,0.0,0.0,0.1578998863697052,-4.8555402755737305
AMBYPVREKFZHBJ-UHFFFAOYSA-N,AMBYPVREKFZHBJ,CCC1(C)Cc2c(sc3nn[nH]c(=O)c23)CO1,geom_drugs,True,batch4,-5.967264175415039,0.3598438501358032,1.7606395483016968,3.276087045669556,2.68132758140564,0.7642150521278381,1.0,0.7935730814933777,0.8823529481887817,0.0,2.394129753112793,0.0,0.0,3.014035701751709,0.0,0.0,0.4434912204742431,1.0,0.2827609777450561,5.0,13.0,5.0,0.0,0.1311666667461395,0.1343860775232315,-5.967264175415039
AMDPZJLNUGMMFC-UHFFFAOYSA-N,AMDPZJLNUGMMFC,CC1CC(=O)N(C)c2ccc([N+](=O)[O-])cc2N1,geom_drugs,True,batch4,-6.667936325073242,0.3665030002593994,2.7605276107788086,1.7441260814666748,1.712217092514038,0.7435699105262756,1.0,1.0,0.8235294222831726,1.0,2.071398973464966,0.0,0.0,4.056215763092041,0.7364670038223267,0.0,0.5712293386459351,0.0,0.0,6.0,21.0,3.0,2.0,0.1289999932050705,0.243270069360733,-6.667936325073242
AMFKDDWXRFKJKT-UHFFFAOYSA-N,AMFKDDWXRFKJKT,CCN1C(=O)CC(c2cccnc2)=Nc2ccccc21,geom_drugs,True,batch4,-5.04915189743042,0.2240228503942489,4.374286651611328,4.887918949127197,1.650895595550537,0.8794265389442444,0.7949843406677246,0.6460495591163635,0.449999988079071,1.0,2.031381845474243,0.0,0.0,5.928761005401611,0.1971578150987625,0.0,0.7277435660362244,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.1495499014854431,-5.04915189743042
AMOSOUJSWYXPNZ-UHFFFAOYSA-N,AMOSOUJSWYXPNZ,O=C(COc1ccc(F)cc1)Nc1nccs1,geom_drugs,True,batch4,-5.088943958282471,0.3875578641891479,0.5854002237319946,2.221593141555786,2.9709768295288086,0.7297777533531189,1.0,0.8701874017715454,0.8823529481887817,0.0,2.274327039718628,0.0,0.0,3.407750129699707,0.0,0.0,0.5298395156860352,0.0,0.0,6.0,16.0,4.0,1.0,0.0,0.159485325217247,-5.088943958282471
AMUNNKSZVRNYLZ-UHFFFAOYSA-N,AMUNNKSZVRNYLZ,Cc1cc(Nc2cc(Cl)cc(Cl)c2)nc(N)n1,geom_drugs,True,batch4,-5.617077350616455,0.3279875218868255,2.6738498210906982,3.466456890106201,1.808880090713501,0.7791827917098999,1.0,0.9427480697631836,0.7647058963775635,2.0,1.908889651298523,0.0,0.0,5.5621018409729,0.3075738549232483,0.0,0.4719877243041992,0.0,0.0,3.0,15.0,2.0,1.0,0.0319166667759418,0.2050016671419143,-5.617077350616455
AMVUDUKMQSYBIQ-UHFFFAOYSA-N,AMVUDUKMQSYBIQ,Cc1ccc(NCCc2ccc(C)nc2)cc1,geom_drugs,True,batch4,-4.878992080688477,0.3152450919151306,2.1484739780426025,3.232551336288452,2.1619606018066406,0.8245161175727844,1.0,1.0,0.7647058963775635,0.0,2.3066725730896,0.0,0.0,1.9380403757095337,0.8470041155815125,0.0,1.0,0.0,0.0,5.0,23.0,1.0,1.0,0.0,0.1098826676607132,-4.878992080688477
ANCBJTYNDGJKLC-UHFFFAOYSA-N,ANCBJTYNDGJKLC,C=CCOc1ccccc1CN1CCSCC1,geom_drugs,True,batch4,-4.9702653884887695,0.3155903816223144,1.8394402265548704,3.44382119178772,2.494706153869629,0.8645734786987305,1.0,1.0,0.8235294222831726,0.0,2.1463637351989746,0.0,0.0519447438418865,4.994507789611816,0.3148955702781677,0.1161921396851539,0.5567997694015503,0.0,0.0,7.0,25.0,2.0,2.0,0.0,0.3395692110061645,-4.9702653884887695
ANCIBQYOGDRVEZ-UHFFFAOYSA-N,ANCIBQYOGDRVEZ,Cc1ccc2c(C(=O)CN3CCCC3)c(C)[nH]c2c1,geom_drugs,True,batch4,-6.496124267578125,0.307722806930542,0.9775813817977904,1.3437442779541016,2.892853021621704,0.9020501971244812,1.0,1.0,0.9473684430122375,1.0,1.8516134023666384,0.0,0.0919735133647918,2.9439327716827397,0.5887378454208374,0.0934936180710792,0.9204875230789183,0.0,0.0,1.0,27.0,3.0,1.0,0.0,0.160697191953659,-6.496124267578125
ANDZPVSMSZLMMA-UHFFFAOYSA-N,ANDZPVSMSZLMMA,O=C(c1ccco1)N1CCCSC1=Nc1ccccc1,geom_drugs,True,batch4,-4.719645023345947,0.2708425521850586,3.966229915618897,4.038915157318115,0.8030599355697632,0.8971182703971863,0.8825435638427734,0.6460495591163635,0.5,0.0,2.28913688659668,0.0,0.0490767806768417,4.68056058883667,0.3146402835845947,0.0848937779664993,0.6534270644187927,0.0,0.0,6.0,12.0,2.0,0.0,0.0,0.147578090429306,-4.719645023345947
ANKXEPGUWATASL-UHFFFAOYSA-N,ANKXEPGUWATASL,Cn1c(=S)[nH]c2sc3c(c2c1=O)CCC(C(C)(C)C)C3,geom_drugs,True,batch4,-6.697255611419678,0.2472305297851562,0.4769639074802398,1.7163769006729126,3.0401840209960938,0.9865232706069946,1.0,1.0,0.8999999761581421,1.0,2.0599520206451416,0.0,0.0,3.465275287628174,0.0,0.0,0.6618834137916565,0.0,0.0,8.0,21.0,3.0,1.0,0.0,0.1701624989509582,-6.697255611419678
ANMNUJNHTPGLGU-UHFFFAOYSA-N,ANMNUJNHTPGLGU,CC1=NN(C(=O)c2csc(C)c2C)C(O)(C(F)(F)F)C1,geom_drugs,True,batch4,-4.906467914581299,0.2698453962802887,3.559514045715332,3.029543161392212,1.9969333410263064,0.8749247193336487,0.9643957614898682,0.6979365348815918,0.550000011920929,1.0,1.811249852180481,0.0,0.0032402132637798,5.287913799285889,0.5922582149505615,0.0096357995644211,0.4304177463054657,0.0,0.0,10.0,14.0,3.0,1.0,0.0,0.2477809786796569,-4.906467914581299
ANVAEYULLAJMQX-UHFFFAOYSA-N,ANVAEYULLAJMQX,Nc1ccccc1C(=O)NCc1ccccc1,geom_drugs,True,batch4,-5.729267597198486,0.3452642858028412,2.265005111694336,3.563618898391724,2.430432081222534,0.7699497938156128,1.0,0.94516521692276,0.7058823704719543,1.0,2.0599732398986816,0.0,0.0,3.7599306106567374,0.3439596891403198,0.0,0.1852434575557708,0.0,0.0,8.0,18.0,2.0,1.0,0.0,0.1607962995767593,-5.729267597198486
ANWLQBCRLBWKJE-UHFFFAOYSA-N,ANWLQBCRLBWKJE,Cc1cc(C)cc(C(=O)N2CCN=C2c2ccccc2)c1,geom_drugs,True,batch4,-4.66366720199585,0.2893578112125397,4.344555377960205,4.653685569763184,1.6070828437805176,0.9588243961334229,0.998416543006897,0.7935730814933777,0.5714285969734192,1.0,1.7873525619506836,0.0,0.0851420164108276,4.088304996490479,0.4370409846305847,0.1037093177437782,0.8503273725509644,0.0,0.0,4.0,14.0,3.0,0.0,0.0,0.1998052448034286,-4.66366720199585
AOCJTXXSCQUWJK-UHFFFAOYSA-N,AOCJTXXSCQUWJK,O=C(Nc1cccnc1)c1scc2c1OCCO2,geom_drugs,True,batch4,-5.039385795593262,0.3614318072795868,0.427024096250534,1.585137128829956,3.0220179557800293,0.7622365355491638,1.0,0.9151530861854552,0.9444444179534912,0.0,2.199501276016236,0.0,0.0,1.808964490890503,0.1560349315404892,0.0,0.6481285691261292,0.0,0.0,2.0,15.0,5.0,3.0,0.0074999998323619,0.2655789256095886,-5.039385795593262
AOHSAQWYEVFRKD-UHFFFAOYSA-N,AOHSAQWYEVFRKD,O=C(O)C(c1ccccc1)C1(O)CCCCC1,geom_drugs,True,batch4,-4.266031265258789,0.313746839761734,3.9310240745544434,4.884921550750732,1.9328123331069944,0.8109247088432312,0.9573243260383606,0.8754721879959106,0.529411792755127,0.0,2.239595413208008,0.0,0.0,4.246962070465088,0.0,0.0,0.3684971034526825,0.0,0.0,5.0,19.0,1.0,3.0,0.0,0.1533992290496826,-4.266031265258789
AOHUEFCBXPOOLQ-UHFFFAOYSA-N,AOHUEFCBXPOOLQ,CC(C)c1c(O)ccc2c1CCC1C(C)(C)C(=O)CCC21C,geom_drugs,True,batch4,-4.702678680419922,0.2507964074611664,3.933173656463623,4.659506320953369,1.7056626081466677,1.0986666679382324,1.0,1.0,0.5454545617103577,0.0,2.223465919494629,0.0,0.0,0.9318190813064576,0.8950756788253784,0.0,1.0,0.0,0.0,10.0,23.0,1.0,1.0,0.0,0.2987095415592193,-4.702678680419922
AOIIVEKHPUBMTG-UHFFFAOYSA-N,AOIIVEKHPUBMTG,CC(NC(=O)Cc1cccs1)c1ccccc1,geom_drugs,True,batch4,-5.767038822174072,0.3179827630519867,0.8200886249542236,2.4127354621887207,3.1314914226531982,0.820358395576477,1.0,1.0,0.8823529481887817,0.0,2.2553062438964844,0.0,0.0,3.55446195602417,0.0,0.0,0.4778280258178711,0.0,0.0,6.0,22.0,2.0,0.0,0.0,0.1702202558517456,-5.767038822174072
AOLCPXRGICDDCR-UHFFFAOYSA-N,AOLCPXRGICDDCR,COc1ccc2c(c1)OC(O)(C(F)(F)C(F)F)CC2=O,geom_drugs,True,batch4,-6.881476879119873,0.3345605432987213,0.8825886845588684,1.5154950618743896,2.851318597793579,0.7993691563606262,1.0,1.0,0.949999988079071,0.0,2.1712515354156494,0.0,0.0041699628345668,3.826448917388916,0.0,0.0091996360570192,0.2716311514377594,0.0,0.0,4.0,20.0,4.0,3.0,0.0,0.2974620759487152,-6.881476879119873
AOTHBGIUDBEFII-UHFFFAOYSA-N,AOTHBGIUDBEFII,CCN1/C(=C/c2ccc3ccc(C)cc3[n+]2CC)Sc2ccccc21,geom_drugs,True,batch4,-5.307753562927246,0.2501196563243866,4.419824123382568,5.202829360961914,2.7514984607696533,1.1778924465179443,1.0,0.9711086750030518,0.4799999892711639,0.0,2.1214911937713623,0.0,0.0,7.756552219390869,0.0,0.0,0.3755552470684051,0.0,0.0,5.0,19.0,1.0,1.0,0.0,0.2834332287311554,-5.307753562927246
AOUWTGIEFIEWFQ-UHFFFAOYSA-O,AOUWTGIEFIEWFQ,CCC1C(c2ccccc2)[NH+](C)C(c2ccccc2)CC1(O)c1ccccc1,geom_drugs,True,batch4,-5.825314998626709,0.2708672881126404,4.969635009765625,5.031280040740967,0.8022391200065613,1.338465929031372,0.984786093235016,0.8973469734191895,0.3571428656578064,1.0,1.6434776782989502,0.0,0.0770437121391296,3.476604461669922,0.6233915090560913,0.0785315558314323,1.0,0.0,0.0,7.0,18.0,1.0,2.0,0.0,0.1698870807886123,-5.825314998626709
AOYUMWKKMUETCN-UHFFFAOYSA-N,AOYUMWKKMUETCN,Cc1cccc(C)c1NS(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch4,-3.818536520004273,0.2940638363361358,3.0726468563079834,3.6860098838806152,1.591491460800171,0.8609032034873962,1.0,0.8973469734191895,0.6315789222717285,0.0,2.1937925815582275,0.0,0.0,5.079962253570557,0.0,0.0,0.0688596814870834,0.0,0.0,8.0,18.0,2.0,0.0,0.0,0.1468131244182586,-3.818536520004273
APEDWHXZTRUYGM-UHFFFAOYSA-N,APEDWHXZTRUYGM,O=C1c2cccnc2Nc2ccccc2N1CCCF,geom_drugs,True,batch4,-4.07938814163208,0.2201189696788787,4.7727227210998535,4.402603626251221,0.4343103170394897,0.8553118109703064,0.6925447583198547,0.5751404166221619,0.4000000059604645,0.0,2.2071027755737305,0.0,0.0,4.583530426025391,0.275088906288147,0.0,0.8316444158554077,0.0,0.0,2.0,12.0,2.0,2.0,0.0,0.1149605214595794,-4.07938814163208
APIRRWANGJCETR-UHFFFAOYSA-N,APIRRWANGJCETR,CC1CCCN(CC(=O)c2ccc(Cl)c(Cl)c2)C1,geom_drugs,True,batch4,-5.507046699523926,0.2958328425884247,0.3149309754371643,1.9786279201507568,3.4106264114379883,0.9058638215065002,1.0,1.0,0.7777777910232544,0.0,2.296199083328247,0.0,0.0462677702307701,4.250830173492432,0.0,0.1219552233815193,0.7162222266197205,0.0,0.0,1.0,22.0,2.0,0.0,0.0,0.1378358304500579,-5.507046699523926
APISUIZGJDXZDM-UHFFFAOYSA-O,APISUIZGJDXZDM,c1cc(C[NH2+]C23CC4CC(CC(C4)C2)C3)ccn1,geom_drugs,True,batch4,-6.722801208496094,0.3102985620498657,1.9236198663711548,3.4067940711975098,2.3276491165161133,0.8794552087783813,1.0,1.0,0.8888888955116272,0.0,2.305515050888061,0.0,0.0556319132447242,3.839588642120361,0.0,0.1232447922229766,0.6247453093528748,0.0,0.0,13.0,34.0,1.0,1.0,0.0,0.1294611543416977,-6.722801208496094
APTWNHRYECXHPP-UHFFFAOYSA-O,APTWNHRYECXHPP,Brc1ccc(CN2C3=NCCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch4,-5.443342685699463,0.2445537447929382,4.256320476531982,4.364519119262695,1.199848175048828,0.9722723960876464,0.9361720681190492,0.8746764659881592,0.4761904776096344,0.0,2.122483253479004,0.0,0.0029248187784105,6.136112689971924,0.2065802663564682,0.0504796095192432,0.7291187047958374,0.0,0.0,3.0,16.0,1.0,0.0,0.0,0.1362246721982956,-5.443342685699463
AQCNMGYAGJTWLZ-UHFFFAOYSA-N,AQCNMGYAGJTWLZ,CCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,geom_drugs,True,batch4,-5.724326133728027,0.2785461246967315,4.149216651916504,5.127012729644775,2.0527164936065674,0.8671254515647888,0.99033921957016,0.6979365348815918,0.6111111044883728,1.0,1.894421935081482,0.0,0.0,4.416034698486328,0.2721436321735382,0.0,0.6645457148551941,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.1307142525911331,-5.724326133728027
AQTDSLHBRAAYDO-UHFFFAOYSA-N,AQTDSLHBRAAYDO,O=C(Nc1ccc2c(c1)oc1ccccc12)C1CC1,geom_drugs,True,batch4,-6.02517557144165,0.3117791414260864,0.6961386203765869,1.6475695371627808,3.2131054401397705,0.8147383332252502,1.0,1.0,0.8421052694320679,1.0,1.834590196609497,0.0,0.0,4.913726329803467,0.2133764773607254,0.0,0.5615388751029968,0.0,0.0,2.0,17.0,3.0,2.0,0.0,0.1293048113584518,-6.02517557144165
ARFQENICZOGKLP-UHFFFAOYSA-N,ARFQENICZOGKLP,O=C(NN=C1CCCC1)c1cc(Br)ccc1O,geom_drugs,True,batch4,-4.318668842315674,0.3351576030254364,0.3176440894603729,1.902810215950012,3.411745548248291,0.7960143089294434,1.0,1.0,0.9411764740943908,0.0,2.3212194442749023,0.0,0.0,2.974550724029541,0.0,0.0,0.4920352399349212,0.0,0.0,7.0,19.0,4.0,1.0,0.0281666666269302,0.2090866863727569,-4.318668842315674
ARMFLVOHDHRKMX-VOTSOKGWSA-N,ARMFLVOHDHRKMX,O=C1CN(C(=O)/C=C/c2ccccc2)CCN1,geom_drugs,True,batch4,-6.524399757385254,0.3567255735397339,1.597411870956421,1.4887492656707764,2.437260866165161,0.7681146860122681,1.0,0.94516521692276,0.8235294222831726,0.0,2.1147477626800537,0.0,0.0,2.696667194366455,0.0,0.0,0.7103923559188843,0.0,0.0,5.0,18.0,4.0,2.0,0.0,0.1530558913946151,-6.524399757385254
ARODBLBARKWDRC-UHFFFAOYSA-N,ARODBLBARKWDRC,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1F,geom_drugs,True,batch4,-3.610596418380737,0.2000489830970764,5.128401756286621,5.846446990966797,2.139471530914306,0.9025089740753174,0.6955043077468872,0.6955043077468872,0.409090906381607,0.0,2.245185136795044,0.0,0.0,5.041180610656738,0.4146984815597534,0.0,0.7887657284736633,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.1780872941017151,-3.610596418380737
ASHRQSXKUANWOC-UHFFFAOYSA-N,ASHRQSXKUANWOC,S=C(Nc1ccc(Cl)cc1)NC1CCCCC1,geom_drugs,True,batch4,-5.448112487792969,0.2825148701667785,3.692792654037476,4.670148849487305,1.7811678647994995,0.8639713525772095,1.0,0.8017104268074036,0.5882353186607361,1.0,1.913876175880432,0.0,0.0,4.422827243804932,0.189555138349533,0.0,1.0,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.159231960773468,-5.448112487792969
ASNIVCLBBSXZDX-UHFFFAOYSA-N,ASNIVCLBBSXZDX,Cc1cc(C)cc(NS(=O)(=O)c2ccc(F)cc2)c1,geom_drugs,True,batch4,-5.153406620025635,0.2830462753772735,2.9234957695007324,3.436389684677124,1.459722638130188,0.8629103899002075,1.0,0.9970521926879884,0.6842105388641357,1.0,1.7538260221481323,0.0,0.0,4.565918922424316,0.3464250862598419,0.0,0.4902447462081909,0.0,0.0,7.0,20.0,2.0,0.0,0.0,0.293827474117279,-5.153406620025635
ASODCVVTIYBPJW-UHFFFAOYSA-O,ASODCVVTIYBPJW,CN=C1c2c(-c3ccccc3)c3cc(OC)ccc3n2CC[NH+]1C,geom_drugs,True,batch4,-4.991691112518311,0.2436493784189224,4.9313249588012695,5.337034225463867,1.380174994468689,1.089175581932068,0.962864339351654,0.8454599976539612,0.4583333432674408,0.0,2.193329334259033,0.0,0.0043386630713939,6.958096504211426,0.3995967805385589,0.1481741368770599,1.0,0.0,0.0,2.0,16.0,2.0,2.0,0.0,0.1768164038658142,-4.991691112518311
ASTVUGOETYDLTN-UHFFFAOYSA-N,ASTVUGOETYDLTN,N#CCN1C(=O)NC2(CCCc3sccc32)C1=O,geom_drugs,True,batch4,-5.878235340118408,0.2990180253982544,4.0820841789245605,4.3426384925842285,1.38316547870636,0.7832545042037964,0.8167052268981934,0.4944573938846588,0.6111111044883728,1.0,2.0536558628082275,0.0,0.0222566165030002,3.253602743148804,0.0,0.0445452183485031,0.3503597378730774,0.0,0.0,4.0,8.0,5.0,1.0,0.2199999988079071,0.124179907143116,-5.878235340118408
ASUTZQLVASHGKV-UHFFFAOYSA-N,ASUTZQLVASHGKV,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,geom_drugs,True,batch4,-4.565131664276123,0.2624518573284149,4.101490020751953,4.702358245849609,1.515255570411682,0.9574193358421326,1.0,0.8714034557342529,0.523809552192688,0.0,2.227681398391724,0.0,0.0016741675790399,7.036092758178711,0.0,0.1326036900281906,0.8740727305412292,0.0,0.0,5.0,17.0,2.0,3.0,0.0,0.2914436757564544,-4.565131664276123
ASZXVOGHNNBRPS-AATRIKPKSA-N,ASZXVOGHNNBRPS,O=C(/C=C/c1ccccc1Cl)Nc1ccncc1,geom_drugs,True,batch4,-6.233107566833496,0.3260648548603058,3.133411407470703,3.901503324508667,1.538806438446045,0.8085734844207764,1.0,0.9070757627487184,0.6666666865348816,0.0,2.1075572967529297,0.0,0.0,4.141249179840088,0.4016834795475006,0.0,0.7906989455223083,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1216160282492637,-6.233107566833496
ATIAANMRWNEEQL-BQYQJAHWSA-N,ATIAANMRWNEEQL,COC(=O)/C=C(\C)NC(=O)c1ccccc1Cl,geom_drugs,True,batch4,-4.310366630554199,0.3105957210063934,3.839965581893921,3.376909017562866,0.6375856995582581,0.7844874262809753,0.8793400526046753,0.6241747736930847,0.5882353186607361,1.0,1.9976633787155151,0.0,0.0153003092855215,1.901524543762207,0.262142539024353,0.0466433241963386,0.5404875874519348,0.0,0.0,4.0,13.0,4.0,2.0,0.0,0.1554157137870788,-4.310366630554199
ATKRMENXGNZBKM-UHFFFAOYSA-N,ATKRMENXGNZBKM,Cc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1,geom_drugs,True,batch4,-4.639313697814941,0.2686125636100769,0.1560028940439224,1.8414465188980105,3.3478899002075195,0.926881730556488,1.0,1.0,0.949999988079071,0.0,2.3051459789276123,0.0,0.0,2.337701797485352,0.9701409339904784,0.0,0.6747461557388306,0.0,0.0,9.0,27.0,3.0,0.0,0.0,0.1909897029399871,-4.639313697814941
ATTIYXGRYDTSAN-UHFFFAOYSA-N,ATTIYXGRYDTSAN,O=C1COc2ccc(C(=O)NC3CC3)cc2N1,geom_drugs,True,batch4,-5.980844020843506,0.3859851956367492,2.0534040927886963,1.5712299346923828,2.1235039234161377,0.7317562699317932,1.0,0.94516521692276,0.7058823704719543,0.0,2.2295589447021484,0.0,0.0,4.824784278869629,0.7898097634315491,0.0,0.6131354570388794,0.0,0.0,3.0,18.0,2.0,3.0,0.0495333336293697,0.116155669093132,-5.980844020843506
ATXHVCQZZJYMCF-XUDSTZEESA-N,ATXHVCQZZJYMCF,C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,geom_drugs,True,batch4,-6.037726402282715,0.2503359317779541,1.4549894332885742,2.793364286422729,3.1616885662078857,1.1362006664276123,1.0,1.0,0.8181818127632141,0.0,2.208505392074585,0.0,0.0,1.8717223405838013,0.9102821350097656,0.0,1.0,1.0,0.7819204926490784,13.0,40.0,1.0,1.0,0.0,0.1637389659881591,-6.037726402282715
ATXNTSXBRZTOIE-UHFFFAOYSA-N,ATXNTSXBRZTOIE,CC1CCC2(CC1)N=C(N)Nc1nc3ccccc3n12,geom_drugs,True,batch4,-5.039909362792969,0.2385469079017639,3.959570169448853,4.548827171325684,1.4708904027938845,0.8978638052940369,0.8428025841712952,0.7198113203048706,0.5,0.0,2.277966260910034,0.0,0.0,4.653750896453857,0.0,0.0,0.3033202886581421,0.0,0.0,2.0,12.0,2.0,0.0,0.0548666678369045,0.210956871509552,-5.039909362792969
AUBSCNVKTOJWKX-UHFFFAOYSA-N,AUBSCNVKTOJWKX,CCc1cccc(C)c1NC(=O)c1ccoc1C,geom_drugs,True,batch4,-4.6413421630859375,0.2610699534416199,3.5899581909179688,3.776829242706299,1.179460525512695,0.8440143465995789,0.8712496161460876,0.6719930768013,0.5555555820465088,1.0,2.065999746322632,0.0,0.0,3.753180980682373,0.3157512247562408,0.0,0.7329424619674683,0.0,0.0,6.0,13.0,3.0,2.0,0.0,0.1591726094484329,-4.6413421630859375
AUHQTANFKNNRIW-UHFFFAOYSA-N,AUHQTANFKNNRIW,S=C(NC1CCCCC1)NC1CC2C=CC1C2,geom_drugs,True,batch4,-5.928956508636475,0.2866133749485016,2.139270305633545,3.680190563201904,2.2857587337493896,0.8764157891273499,1.0,1.0,0.7058823704719543,0.0,2.1958224773406982,0.0,0.0,3.462740898132324,0.0,0.0,0.8662242889404297,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.1173835322260856,-5.928956508636475
AUJZIWOBHBRHRV-UHFFFAOYSA-N,AUJZIWOBHBRHRV,C=C1c2ccccc2NC(=O)N1c1ccc(OC)cc1,geom_drugs,True,batch4,-7.866580009460449,0.2907616794109344,0.233051061630249,1.8918609619140625,3.2751095294952397,0.8625089526176453,1.0,1.0,1.0,1.0,2.0999093055725098,0.0,0.0166959259659051,2.194162368774414,0.2569388449192047,0.0430016815662384,0.7839787602424622,0.0,0.0,4.0,23.0,4.0,2.0,0.0,0.1684731841087341,-7.866580009460449
AURFZBICLPNKBZ-JMTGGFPBSA-N,AURFZBICLPNKBZ,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,geom_drugs,True,batch4,-6.871996402740479,0.2400903552770614,2.4650802612304688,2.1703691482543945,2.7268316745758057,1.1887311935424805,1.0,1.0,0.695652186870575,1.0,2.0834009647369385,0.0,0.0,6.911540985107422,0.0435760952532291,0.0,0.6393927335739136,0.0,0.0,14.0,35.0,1.0,1.0,0.0,0.4037162959575653,-6.871996402740479
AURFZBICLPNKBZ-SYBPFIFISA-N,AURFZBICLPNKBZ,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,geom_drugs,True,batch4,-6.679509162902832,0.2400926947593689,2.6420249938964844,1.96849524974823,2.334430694580078,1.1877562999725342,1.0,1.0,0.695652186870575,1.0,2.039030075073242,0.0,0.0,3.830479860305786,0.4838632047176361,0.0,0.7226200699806213,0.0,0.0,14.0,36.0,1.0,1.0,0.0,0.169786736369133,-6.679509162902832
AURFZBICLPNKBZ-YZRLXODZSA-N,AURFZBICLPNKBZ,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,geom_drugs,True,batch4,-6.871996402740479,0.2400931715965271,2.4650802612304688,2.1703691482543945,2.7268316745758057,1.1875555515289309,1.0,1.0,0.695652186870575,1.0,2.0834009647369385,0.0,0.0,6.911540985107422,0.0435760952532291,0.0,0.6393927335739136,0.0,0.0,14.0,35.0,1.0,1.0,0.0,0.4037162959575653,-6.871996402740479
AURNFQIXULWEJN-UHFFFAOYSA-N,AURNFQIXULWEJN,CCn1nccc1C(=O)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch4,-5.758947372436523,0.3116978406906128,0.8522121906280518,2.445976734161377,3.1171023845672607,0.8300501704216003,1.0,1.0,0.8888888955116272,0.0,2.282886981964112,0.0,0.0,3.200429201126098,0.0,0.0,0.2741864323616028,0.0,0.0,3.0,17.0,4.0,1.0,0.0,0.1273049861192703,-5.758947372436523
AVHVXXSCVQVWKP-UHFFFAOYSA-N,AVHVXXSCVQVWKP,COc1ccc2nc(NC3=NCCN3)sc2c1,geom_drugs,True,batch4,-5.338285446166992,0.3861001431941986,0.2868251800537109,1.62665593624115,3.222581386566162,0.7540931701660156,1.0,0.7676295638084412,0.8823529481887817,0.0,2.266304016113281,0.0,0.0402297414839267,2.502432107925415,0.6501151919364929,0.0454338230192661,0.8083692789077759,1.0,0.8838170766830444,6.0,13.0,5.0,1.0,0.0,0.1548269093036651,-5.338285446166992
AVOUJRWMHHYDNP-OQLLNIDSSA-N,AVOUJRWMHHYDNP,CN(C)/C=N/c1nc2ccc3c(c2s1)CCCC3,geom_drugs,True,batch4,-6.1243977546691895,0.343234121799469,0.5091965198516846,1.777763843536377,3.103695869445801,0.8568315505981445,1.0,1.0,0.8333333134651184,1.0,2.0364387035369877,0.0,0.1267932504415512,2.2949132919311523,0.898292601108551,0.155610054731369,0.6975284814834595,1.0,0.9356053471565248,6.0,19.0,2.0,0.0,0.0,0.511181116104126,-6.1243977546691895
AVSDBHAIRHRXQQ-UHFFFAOYSA-N,AVSDBHAIRHRXQQ,Cc1ccc(C(=O)NC2CCCc3ccccc32)o1,geom_drugs,True,batch4,-4.880300045013428,0.2917896807193756,2.774253368377685,3.3379597663879395,1.8379199504852293,0.8654336929321289,1.0,0.9711086750030518,0.6842105388641357,0.0,2.2716870307922363,0.0,0.0,2.561235189437866,0.0,0.0,0.5050466060638428,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.1370502412319183,-4.880300045013428
AVTDAHWQYFWOCD-UHFFFAOYSA-N,AVTDAHWQYFWOCD,O=C(Cc1ccccc1)Nc1ccc(Br)c(Cl)c1,geom_drugs,True,batch4,-5.82999849319458,0.2867233753204345,2.5381100177764893,3.320491313934326,1.9906655550003047,0.8557992577552795,1.0,1.0,0.7222222089767456,1.0,2.097197294235229,0.0,0.0,3.4549691677093506,0.3680740892887115,0.0,0.8227638602256775,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1787954419851303,-5.82999849319458
AVUONKCFKWYIRP-FUNVUKJBSA-N,AVUONKCFKWYIRP,ON1C(c2ccccc2C(F)(F)F)N(O)[C@H]2CCCC[C@H]21,geom_drugs,True,batch4,-6.134673595428467,0.2527322173118591,4.726351737976074,4.575971603393555,0.6472147107124329,0.9128888845443726,1.0,0.8754721879959106,0.5714285969734192,2.0,1.748104691505432,0.0,5.096997119835578e-05,7.475409507751465,0.2472071200609207,0.0098395477980375,0.5543403625488281,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.1808166950941085,-6.134673595428467
AVUONKCFKWYIRP-UHFFFAOYSA-N,AVUONKCFKWYIRP,ON1C2CCCCC2N(O)C1c1ccccc1C(F)(F)F,geom_drugs,True,batch4,-6.231674671173096,0.2475933283567428,4.828498840332031,3.81852650642395,1.0919885635375977,0.914236545562744,0.9806104302406312,0.8017104268074036,0.4761904776096344,2.0,1.683995008468628,0.0,0.0003421606670599,6.814981460571289,0.5529057383537292,0.0089759454131126,0.1448625475168228,0.0,0.0,7.0,18.0,3.0,2.0,0.0,0.2704094052314758,-6.231674671173096
AVZBEZWBPRBHQV-UHFFFAOYSA-N,AVZBEZWBPRBHQV,Fc1cccc(F)c1-n1c(CN2CCCCC2)csc1=S,geom_drugs,True,batch4,-4.302774906158447,0.285936027765274,4.124721050262451,4.204960823059082,0.8144011497497559,0.9783799052238464,1.0,1.0,0.523809552192688,0.0,2.489300489425659,0.0,0.0614046081900596,2.837852954864502,0.0,0.1269025802612304,1.0,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1854451596736908,-4.302774906158447
AWBXRVFGPFVWHD-UHFFFAOYSA-N,AWBXRVFGPFVWHD,CN(C(=S)Nc1cccnc1)c1ccc(O)cc1,geom_drugs,True,batch4,-4.820677280426025,0.3157877027988434,0.1571018993854522,1.6563739776611328,3.2793619632720947,0.823684573173523,1.0,1.0,0.9444444179534912,0.0,2.4714102745056152,0.0,0.0,6.741914749145508,0.1891477704048156,0.0,0.7002056837081909,0.0,0.0,8.0,21.0,3.0,2.0,0.0,0.1765661090612411,-4.820677280426025
AWDYUOAZBWLDPR-UHFFFAOYSA-N,AWDYUOAZBWLDPR,CCc1ccc(NC(=O)c2cccnc2)cc1,geom_drugs,True,batch4,-5.3680925369262695,0.3516088724136352,2.6063637733459477,3.630772829055786,2.7448110580444336,0.7745662927627563,1.0,0.8973469734191895,0.6470588445663452,0.0,2.317220687866211,0.0,0.0,4.609771251678467,0.2248517423868179,0.0,0.6825551390647888,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1669650822877884,-5.3680925369262695
AWEFIAYVGFZNOT-UHFFFAOYSA-N,AWEFIAYVGFZNOT,O=C(NC(=S)Nc1ccccc1Cl)c1ccco1,geom_drugs,True,batch4,-4.066392421722412,0.295851856470108,3.007479667663574,3.906472682952881,2.958570003509521,0.8049032092094421,0.868712306022644,0.520400881767273,0.6111111044883728,0.0,2.271394968032837,0.0,0.0,2.0228641033172607,0.1699538230895996,0.0,0.5214977860450745,0.0,0.0,4.0,9.0,4.0,2.0,0.0,0.1445610225200653,-4.066392421722412
AWGSASMHCRGOHV-UHFFFAOYSA-N,AWGSASMHCRGOHV,O=S1(=O)N=C(Nc2nncs2)c2ccccc21,geom_drugs,True,batch4,-4.4500885009765625,0.3119170069694519,3.763729333877564,2.776353597640991,1.6518242359161377,0.7113978266716003,0.6804757118225098,0.3209904432296753,0.529411792755127,1.0,2.0758843421936035,0.0,0.0,5.032181739807129,0.4258206188678741,0.0,0.3093771338462829,1.0,0.9985237121582032,4.0,5.0,4.0,1.0,0.2701111137866974,0.156538188457489,-4.4500885009765625
AWLKTAVLOGNGLF-UHFFFAOYSA-N,AWLKTAVLOGNGLF,CC(C)Cn1c(-c2ccc(Br)cc2)c[nH]c1=S,geom_drugs,True,batch4,-4.793099403381348,0.2762725055217743,3.35718846321106,4.10158634185791,1.9811699390411377,0.8645448088645935,0.9361720681190492,0.8746764659881592,0.5882353186607361,0.0,2.133902072906494,0.0,0.0,6.550975799560547,0.0693363100290298,0.0,0.4658315777778625,0.0,0.0,4.0,16.0,1.0,0.0,0.0,0.1566175818443298,-4.793099403381348
AWMXVXSTGPACIP-UHFFFAOYSA-N,AWMXVXSTGPACIP,CC(C)N=C1NN=C(c2ccc(F)cc2)CS1,geom_drugs,True,batch4,-5.822531223297119,0.3524208962917328,0.1614750176668167,1.8348017930984497,3.3121676445007324,0.7963010668754578,1.0,0.9670400023460388,0.8823529481887817,0.0,2.503249406814575,0.0,0.0388353765010833,4.488012313842773,0.1221287250518798,0.1175922080874443,0.5988673567771912,0.0,0.0,3.0,16.0,3.0,0.0,0.0,0.1763187050819397,-5.822531223297119
AXGOFAWLPKTGJK-UHFFFAOYSA-N,AXGOFAWLPKTGJK,Cn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc21,geom_drugs,True,batch4,-5.761044979095459,0.296395480632782,3.815110206604004,4.7646307945251465,1.826213359832764,0.8639139533042908,1.0,0.8276538848876953,0.5555555820465088,0.0,2.217212200164795,0.0,0.0085600316524505,5.249841213226318,0.1587447077035904,0.0489457957446575,0.8012827038764954,0.0,0.0,7.0,19.0,3.0,0.0,0.0,0.1741004437208175,-5.761044979095459
AXJHPUBYXHXNHC-UHFFFAOYSA-N,AXJHPUBYXHXNHC,CC1CCC2C(C1)Nc1c(C(=O)O)cccc1C2(C)C,geom_drugs,True,batch4,-4.59782075881958,0.2582936286926269,4.608773708343506,4.673053741455078,1.238278031349182,0.9586523175239564,1.0,1.0,0.5,1.0,1.7677375078201294,0.0,0.0151609778404235,5.683419704437256,0.0,0.1417004466056823,0.7104617953300476,0.0,0.0,5.0,23.0,1.0,3.0,0.0,0.1665679216384887,-4.59782075881958
AXNALLWHZGAEEW-UHFFFAOYSA-N,AXNALLWHZGAEEW,O=C(NCc1ccc(Cl)cc1)NCC(F)(F)F,geom_drugs,True,batch4,-5.36466646194458,0.3838059306144714,1.2777559757232666,1.2027732133865356,2.583057880401612,0.7480430006980896,1.0,1.0,0.8823529481887817,0.0,2.12890625,0.0,0.0242605917155742,3.1654274463653564,0.6826438307762146,0.024267841130495,0.3988039791584015,1.0,0.8728451132774353,6.0,18.0,3.0,2.0,0.0,0.2572824954986572,-5.36466646194458
AXNZMLVEXHIEIX-UHFFFAOYSA-N,AXNZMLVEXHIEIX,N#CNC(=Nc1cccc(Cl)c1)Oc1ccccc1,geom_drugs,True,batch4,-5.876046180725098,0.325070708990097,2.637334108352661,3.676036834716797,2.079859733581543,0.8349247574806213,1.0,0.85518878698349,0.6842105388641357,0.0,2.1535298824310303,0.0,0.0364522114396095,4.069417953491211,0.3065821230411529,0.0440345220267772,0.7349549531936646,0.0,0.0,6.0,14.0,3.0,0.0,0.0,0.1420678198337555,-5.876046180725098
AXVPDXOFCSMKLU-UHFFFAOYSA-N,AXVPDXOFCSMKLU,CNC(=O)c1cc2cc(OC)ccc2oc1=O,geom_drugs,True,batch4,-5.969132900238037,0.4074116349220276,2.392163753509521,1.7567739486694336,2.0905561447143555,0.7235268950462341,1.0,0.7676295638084412,0.7647058963775635,0.0,2.341078281402588,0.0,0.0331721641123294,1.9848649501800537,0.3354690670967102,0.0479831285774707,0.8644792437553406,0.0,0.0,5.0,13.0,4.0,3.0,0.1138666644692421,0.143278494477272,-5.969132900238037
AXWGSPSCHVZWOO-UHFFFAOYSA-N,AXWGSPSCHVZWOO,Cc1nc(N2CCN(C)CC2)c2sc(=S)n(C)c2n1,geom_drugs,True,batch4,-5.49015998840332,0.2416182458400726,3.9819397926330566,4.789486408233643,1.9483659267425537,0.9164730906486512,0.8800062537193298,0.520400881767273,0.5789473652839661,0.0,2.203042984008789,0.0,3.9349830331048e-05,8.653919219970703,0.0990760177373886,0.1335121244192123,0.233666107058525,0.0,0.0,2.0,8.0,3.0,2.0,0.0,0.3180178999900818,-5.49015998840332
AXWOGEDTSIDGMM-UHFFFAOYSA-N,AXWOGEDTSIDGMM,CCC(=O)Nc1cc2c(C)cc(=O)oc2cc1C,geom_drugs,True,batch4,-5.428204536437988,0.3242906928062439,2.923023462295532,4.013040542602539,2.0436553955078125,0.8116702437400818,1.0,1.0,0.7222222089767456,0.0,2.24961519241333,0.0,0.0008758642361499,6.826864719390869,0.2598579227924347,0.0469526723027229,0.7613445520401001,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.1316840648651123,-5.428204536437988
AYBQEWWUCWERSR-XYOKQWHBSA-N,AYBQEWWUCWERSR,O=C1/C(=C\c2ccsc2)NC(=S)N1c1ccccc1,geom_drugs,True,batch4,-6.286000728607178,0.3016986846923828,2.5033609867095947,3.5725321769714355,2.392429828643799,0.846738338470459,1.0,0.8932783007621765,0.7368420958518982,0.0,2.2050604820251465,0.0,0.0,3.701369285583496,0.3574782311916351,0.0,0.7910515069961548,0.0,0.0,6.0,16.0,3.0,1.0,0.0,0.6356940865516663,-6.286000728607178
AYGSOEOKRNXQKX-YFHOEESVSA-N,AYGSOEOKRNXQKX,CN(C)/C=C1\NC(=S)N(c2ccc(Cl)cc2)C1=O,geom_drugs,True,batch4,-5.911624908447266,0.2945086658000946,0.6741607785224915,1.3013250827789309,3.163118600845337,0.8418638110160828,1.0,0.9670400023460388,0.8888888955116272,1.0,2.0897057056427,0.0,0.0,1.8792017698287964,0.40676149725914,0.0,0.5799696445465088,0.0,0.0,4.0,17.0,4.0,1.0,0.0,0.2223787456750869,-5.911624908447266
AYHBLICNQMHSMZ-UHFFFAOYSA-N,AYHBLICNQMHSMZ,CC(NC(=O)Nn1cnnc1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch4,-6.252906799316406,0.3801745474338531,2.1263012886047363,3.623749732971192,2.6386308670043945,0.725275993347168,0.9814512133598328,0.750664234161377,0.7368420958518982,1.0,1.829290509223938,0.0,0.0082197040319442,2.251476287841797,0.0,0.0205858871340751,0.4783457517623901,0.0,0.0,6.0,13.0,3.0,0.0,0.0986666679382324,0.1454680413007736,-6.252906799316406
AYJQTYUFECCSKH-UHFFFAOYSA-N,AYJQTYUFECCSKH,CCc1ccc(C(=O)N2CCCN(C)CC2)s1,geom_drugs,True,batch4,-7.018635272979736,0.3448910713195801,0.3029967844486236,1.9046576023101809,3.3145089149475098,0.865347683429718,1.0,1.0,0.9411764740943908,0.0,2.261903762817383,0.0,0.1179088205099105,3.746004819869995,0.6630617380142212,0.1270323693752288,0.8760597109794617,0.0,0.0,10.0,25.0,3.0,2.0,0.0,0.1351785212755203,-7.018635272979736
AYPMERHGGUTLLS-UHFFFAOYSA-N,AYPMERHGGUTLLS,CN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,geom_drugs,True,batch4,-6.94892692565918,0.2845581769943237,1.3491027355194092,1.1169910430908203,2.573955774307251,0.9649032354354858,1.0,1.0,0.949999988079071,1.0,2.066980361938477,0.0,0.0759641826152801,3.956690549850464,0.6891523599624634,0.0876548588275909,0.5151885151863098,1.0,0.8264386057853699,13.0,32.0,4.0,2.0,0.0,0.4015845954418182,-6.94892692565918
AYTYJXVNZZYPMI-NTEUORMPSA-N,AYTYJXVNZZYPMI,Cc1cc(C)nc(N/N=C/c2ccccc2)n1,geom_drugs,True,batch4,-5.276291847229004,0.3305195569992065,2.6626155376434326,3.883352518081665,2.0535054206848145,0.7747383713722229,0.956185221672058,0.7457547783851624,0.6470588445663452,1.0,1.7952430248260498,0.0,0.0,5.286043643951416,0.1887719929218292,0.0,0.6547777056694031,0.0,0.0,8.0,13.0,3.0,0.0,0.0,0.2070159465074539,-5.276291847229004
AYZGVHRFKVKFJS-UHFFFAOYSA-N,AYZGVHRFKVKFJS,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccco1,geom_drugs,True,batch4,-5.446230411529541,0.3214069306850433,2.862126111984253,3.857819795608521,2.7240874767303467,0.8011182546615601,1.0,0.9070757627487184,0.7368420958518982,1.0,1.912907361984253,0.0,0.0,5.2374186515808105,0.2755764424800873,0.0,0.5899751782417297,0.0,0.0,4.0,16.0,4.0,3.0,0.0093333330005407,0.1339799612760543,-5.446230411529541
AZYRDGZLORNHJT-UHFFFAOYSA-N,AZYRDGZLORNHJT,CNC(=O)c1cc2cc(OC)ccc2oc1=N,geom_drugs,True,batch4,-6.856477737426758,0.3716441392898559,1.877718210220337,3.393627643585205,2.382016658782959,0.7360573410987854,1.0,0.9929835200309752,0.8235294222831726,2.0,1.9100462198257449,0.0,0.0202125646173954,5.261745452880859,0.2362097203731537,0.1169972121715545,0.5401352047920227,0.0,0.0,3.0,18.0,3.0,2.0,0.1532000005245208,0.165930688381195,-6.856477737426758
BABIQRODWDXWME-UHFFFAOYSA-N,BABIQRODWDXWME,c1ccc(Oc2cccc(NC3=NCCC3)c2)cc1,geom_drugs,True,batch4,-5.374420166015625,0.3187837600708008,0.637283980846405,1.8933701515197756,3.350104093551636,0.856602132320404,1.0,1.0,0.8421052694320679,0.0,2.101217269897461,0.0,0.0499679669737815,4.572203636169434,0.2025161981582641,0.1600145697593689,0.3827507793903351,0.0,0.0,1.0,19.0,3.0,1.0,0.0,0.1680312901735305,-5.374420166015625
BABMKLKVPBCNIL-UHFFFAOYSA-N,BABMKLKVPBCNIL,COC(C(=O)Nc1ccccc1F)c1ccccc1,geom_drugs,True,batch4,-6.009082794189453,0.3041376769542694,2.9047751426696777,3.9864401817321777,2.8621363639831543,0.840659499168396,0.995682179927826,0.7964256405830383,0.6315789222717285,0.0,2.1495163440704346,0.0,0.0,3.9722864627838135,0.2823752760887146,0.0,0.2305938452482223,0.0,0.0,6.0,15.0,3.0,1.0,0.0,0.1630685776472091,-6.009082794189453
BAGQAQLHXOSYAJ-UHFFFAOYSA-O,BAGQAQLHXOSYAJ,CCc1nc([NH2+]C(C)C)c2oc3ccccc3c2n1,geom_drugs,True,batch4,-6.202164649963379,0.2790409624576568,2.7183172702789307,3.951990365982056,2.317300796508789,0.8711397647857666,1.0,0.9410965442657472,0.7368420958518982,1.0,1.8356350660324097,0.0,0.0,3.7383105754852295,0.0,0.0,0.2323805838823318,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1437149792909622,-6.202164649963379
BALNFYMIMXPXOU-UHFFFAOYSA-N,BALNFYMIMXPXOU,Oc1ccc2ccccc2c1C=NC1CCCCC1,geom_drugs,True,batch4,-6.450662612915039,0.2976000607013702,3.900462865829468,2.797309160232544,1.100317358970642,0.8847311735153198,1.0,1.0,0.5789473652839661,1.0,1.7132824659347534,0.0,0.0546511560678482,1.4929651021957395,0.8698167204856873,0.113234668970108,1.0,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.1356511712074279,-6.450662612915039
BAQCVHSZAYPNKP-UHFFFAOYSA-N,BAQCVHSZAYPNKP,Cc1ccnc(NC(=O)Nc2ccc(F)cc2)c1,geom_drugs,True,batch4,-5.555216312408447,0.3492222726345062,3.536820888519287,4.302545547485352,2.145601272583008,0.7746523022651672,0.9642756581306458,0.6979365348815918,0.6111111044883728,0.0,2.10235857963562,0.0,0.0146940117701888,4.451804161071777,0.2160613536834716,0.0434817150235176,0.5045215487480164,0.0,0.0,5.0,14.0,4.0,1.0,0.0,0.2831295132637024,-5.555216312408447
BASUDFHBDFRKSA-UHFFFAOYSA-N,BASUDFHBDFRKSA,Cc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12,geom_drugs,True,batch4,-5.033080577850342,0.2860359251499176,4.349815845489502,3.9575603008270255,2.362488031387329,0.8556272387504578,0.9191147685050964,0.7757669687271118,0.4736842215061188,1.0,1.627091884613037,0.0,0.0432053729891777,4.953066825866699,0.1630893051624298,0.093156024813652,0.5154158473014832,1.0,0.5650858879089355,8.0,17.0,2.0,3.0,0.0,0.153215080499649,-5.033080577850342
BASVXNNPMBRKEP-UHFFFAOYSA-N,BASVXNNPMBRKEP,O=C(Nc1ccc(F)cc1)Nc1cccc(O)c1,geom_drugs,True,batch4,-5.913912296295166,0.3511696755886078,3.4270737171173096,4.2592878341674805,2.193028926849365,0.7597132325172424,0.9327452182769777,0.6460495591163635,0.6111111044883728,1.0,2.0600407123565674,0.0,0.0322702899575233,4.353393077850342,0.2243172079324722,0.0450028516352176,0.519666850566864,1.0,0.7559595704078674,4.0,12.0,4.0,3.0,0.0226666666567325,0.1647785007953643,-5.913912296295166
BAXJODVNZIANTC-UHFFFAOYSA-N,BAXJODVNZIANTC,S=C(NCc1ccco1)NCc1ccccc1Cl,geom_drugs,True,batch4,-6.364643096923828,0.2852612733840942,1.501895546913147,2.9233217239379883,2.8018579483032227,0.8585806488990784,1.0,1.0,0.7777777910232544,1.0,2.0411264896392822,0.0,0.0,2.880894899368286,0.6095229983329773,0.0,0.718784511089325,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.3472719192504883,-6.364643096923828
BBEHRXGLHAJECJ-UHFFFAOYSA-N,BBEHRXGLHAJECJ,CN1CCN(c2cc([N+](=O)[O-])ccc2Cl)CC1,geom_drugs,True,batch4,-6.959453582763672,0.357262372970581,1.4397363662719729,1.5499531030654907,2.56709098815918,0.794465959072113,1.0,1.0,0.8823529481887817,0.0,2.213743209838867,0.0,0.0465619638562202,4.497870445251465,0.0,0.1418894529342651,0.3690982162952423,0.0,0.0,4.0,25.0,3.0,1.0,0.0,0.1432823985815048,-6.959453582763672
BBGRLYLKUDNCGG-UHFFFAOYSA-N,BBGRLYLKUDNCGG,O=C(O)c1cc(O)ccc1-c1ccc(O)cc1,geom_drugs,True,batch4,-6.051102638244629,0.3867134749889374,0.3246769607067108,1.7257390022277832,3.3839449882507324,0.7180788516998291,1.0,1.0,0.9411764740943908,1.0,2.095212459564209,0.0,0.0,5.395052909851074,0.2823814451694488,0.0,0.8314905762672424,0.0,0.0,3.0,19.0,3.0,4.0,0.2220000028610229,0.5036904215812683,-6.051102638244629
BBJQLGQMSXYZGY-UHFFFAOYSA-O,BBJQLGQMSXYZGY,CCC(C)[NH+]1CCN(C(=O)c2cccs2)CC1,geom_drugs,True,batch4,-5.8766374588012695,0.3240797519683838,1.7537791728973389,3.177112102508545,2.318474531173706,0.874695360660553,1.0,1.0,0.8235294222831726,0.0,2.3158907890319824,0.0,0.0815261378884315,3.791195869445801,0.5815303921699524,0.0889702215790748,0.9780505299568176,0.0,0.0,7.0,21.0,3.0,2.0,0.0,0.1523974239826202,-5.8766374588012695
BBQJERVLYZDMBV-UHFFFAOYSA-N,BBQJERVLYZDMBV,c1csc(-c2nc(CN3CCSCC3)cs2)c1,geom_drugs,True,batch4,-4.726077079772949,0.3236468136310577,2.826200008392334,3.4572176933288574,1.4682422876358032,0.8518709540367126,1.0,0.6938678622245789,0.7058823704719543,1.0,2.0638949871063232,0.0,0.0773471295833587,4.768481254577637,0.4014134705066681,0.1430704146623611,1.0,0.0,0.0,6.0,11.0,2.0,1.0,0.0,0.1228011921048164,-4.726077079772949
BBUNTGYDSHWDJU-UHFFFAOYSA-N,BBUNTGYDSHWDJU,Cc1ccc2c(CN3CCCCC3)cc(=O)oc2c1,geom_drugs,True,batch4,-5.16867208480835,0.2924621999263763,3.67184853553772,4.580636024475098,2.1419034004211426,0.8867096900939941,1.0,1.0,0.6842105388641357,0.0,2.3051187992095947,0.0,0.022831367328763,5.311654090881348,0.3167781233787536,0.0696098357439041,0.8431512713432312,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1873161643743515,-5.16867208480835
BBWOJGQDESHHFS-UHFFFAOYSA-N,BBWOJGQDESHHFS,CC(=O)N1CC(=O)Nc2ccc(F)cc2C1c1ccccc1,geom_drugs,True,batch4,-5.370350360870361,0.2042224556207656,4.611345291137695,4.89688777923584,1.070492386817932,0.94288170337677,0.7582160830497742,0.6707769632339478,0.409090906381607,0.0,2.314081907272339,0.0,0.0,6.23805570602417,0.0,0.0,0.5247251987457275,0.0,0.0,3.0,12.0,1.0,1.0,0.0,0.1516652852296829,-5.370350360870361
BBYFZWXQKILYRQ-UHFFFAOYSA-N,BBYFZWXQKILYRQ,CNC(=S)N1N=C(c2ccccc2)CC1c1ccccc1Cl,geom_drugs,True,batch4,-5.556588172912598,0.2434008121490478,3.7796943187713614,2.6524100303649902,1.1156575679779053,1.028186321258545,1.0,0.8973469734191895,0.5,1.0,2.089770793914795,0.0,0.0,4.81626033782959,0.576195240020752,0.0,0.2084467262029647,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1294758468866348,-5.556588172912598
BBYZIHZWFOXYRD-UHFFFAOYSA-N,BBYZIHZWFOXYRD,CCC(=O)NCc1nc2ccccc2n1CC,geom_drugs,True,batch4,-6.505322456359863,0.3197867572307586,2.527660846710205,2.100254774093628,2.2644731998443604,0.8033548593521118,1.0,0.9711086750030518,0.7647058963775635,1.0,1.7655020952224731,0.0,0.0,5.2707953453063965,0.4552677571773529,0.0,0.4074397385120392,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.1403502374887466,-6.505322456359863
BBZDVNGYXPAOHO-UHFFFAOYSA-N,BBZDVNGYXPAOHO,Cc1ccc2c(CN3CCCCC3)cc(=O)oc2c1C,geom_drugs,True,batch4,-5.159916400909424,0.2723357677459717,3.76798152923584,4.631600379943848,1.703513741493225,0.9458637833595276,1.0,1.0,0.6499999761581421,0.0,2.2870335578918457,0.0,0.0184928141534328,5.492035388946533,0.3203362822532654,0.0687680095434188,0.3072909414768219,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.2553862631320953,-5.159916400909424
BCGWQEUPMDMJNV-UHFFFAOYSA-O,BCGWQEUPMDMJNV,CN(C)CCC[NH+]1c2ccccc2CCc2ccccc21,geom_drugs,True,batch4,-3.724134922027588,0.2951637506484985,4.636437892913818,5.347193717956543,1.7072678804397583,1.033548355102539,1.0,0.8535974025726318,0.4285714328289032,0.0,2.257750988006592,0.0,0.093543991446495,1.921910285949707,0.8620935678482056,0.1407253593206405,1.0,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.1265826821327209,-3.724134922027588
BDKOFTGODYDQOQ-UHFFFAOYSA-N,BDKOFTGODYDQOQ,CCC(C(=O)Nc1ccccc1)c1ccccc1,geom_drugs,True,batch4,-6.015287399291992,0.3000095784664154,1.2582247257232666,1.71881365776062,2.7504093647003174,0.8497490882873535,1.0,1.0,0.8333333134651184,0.0,2.238701105117798,0.0,0.0,2.0500638484954834,0.2413811087608337,0.0,1.0,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.2196249216794967,-6.015287399291992
BDRLHPMQAHEKIP-UHFFFAOYSA-N,BDRLHPMQAHEKIP,O=S(=O)(c1cccs1)N1CCCc2cccc(O)c21,geom_drugs,True,batch4,-3.284554004669189,0.1934580355882644,5.198938369750977,4.033620357513428,-0.3411435484886169,0.8571756482124329,0.629848062992096,0.3728773891925812,0.3684210479259491,1.0,1.7490378618240356,0.0,0.0,3.625028610229492,0.9470650553703308,0.0,1.0,1.0,0.8617838025093079,5.0,7.0,1.0,1.0,0.0,0.2117376029491424,-3.284554004669189
BDTGZELZUBXECI-UHFFFAOYSA-N,BDTGZELZUBXECI,c1ccc2c(N3CCCCC3)nc(N3CCCC3)nc2c1,geom_drugs,True,batch4,-4.199843883514404,0.2674089968204498,4.1591620445251465,4.809210777282715,1.7712063789367676,0.9755125641822816,1.0,0.7976417541503906,0.523809552192688,0.0,2.2666289806365967,0.0,0.019325328990817,4.141507625579834,0.0,0.0482392460107803,0.3608909249305725,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1692663431167602,-4.199843883514404
BDUADECVRMUXEC-UHFFFAOYSA-N,BDUADECVRMUXEC,Cc1ccc(Cl)cc1NC(=O)CCn1cccc1,geom_drugs,True,batch4,-5.544530868530273,0.2883561849594116,1.527151107788086,2.7757349014282227,3.057962656021118,0.852759838104248,1.0,1.0,0.7777777910232544,1.0,2.0938925743103027,0.0,0.0,2.4281837940216064,0.0,0.0,0.699635922908783,0.0,0.0,10.0,22.0,3.0,2.0,0.0,0.1786256432533264,-5.544530868530273
BDVDXSBDBPVXCS-UHFFFAOYSA-N,BDVDXSBDBPVXCS,O=C(Nc1nc2ccccc2[nH]1)C1CCCO1,geom_drugs,True,batch4,-6.304398536682129,0.3481115698814392,3.265836238861084,3.483524799346924,1.2710249423980713,0.7323010563850403,0.9302417039871216,0.6938678622245789,0.6470588445663452,2.0,1.927993893623352,0.0,0.0,4.745883941650391,0.5004675984382629,0.0,1.0,0.0,0.0,3.0,12.0,3.0,3.0,0.0701000019907951,0.1664687097072601,-6.304398536682129
BEADWGFERYRDNY-UHFFFAOYSA-N,BEADWGFERYRDNY,O=C(Nc1cccc(Cl)c1)Nc1cnccn1,geom_drugs,True,batch4,-5.147872924804688,0.3859206736087799,2.6169233322143555,3.4465718269348145,1.6912899017333984,0.7355698943138123,0.973884344100952,0.6201061010360718,0.7058823704719543,1.0,2.0751092433929443,0.0,0.0433567687869071,3.417243480682373,0.4001107513904571,0.0438713505864143,0.5205687880516052,0.0,0.0,3.0,10.0,5.0,1.0,0.1151666641235351,0.1755216270685196,-5.147872924804688
BEDUBZHBHWDQDV-UHFFFAOYSA-N,BEDUBZHBHWDQDV,CCc1cc2c(=O)[nH]c(N3CCCC3)nc2s1,geom_drugs,True,batch4,-6.276057720184326,0.341743141412735,0.790915310382843,2.47692608833313,2.932802438735962,0.7872688174247742,1.0,0.9929835200309752,0.9411764740943908,0.0,2.223613977432251,0.0,0.0,2.035485029220581,0.9649735689163208,0.0,0.6496960520744324,0.0,0.0,4.0,17.0,4.0,1.0,0.0,0.1793053895235061,-6.276057720184326
BEECSMWWLSKPCF-UHFFFAOYSA-N,BEECSMWWLSKPCF,CC(NC(=O)Cc1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch4,-5.867239952087402,0.2787717878818512,2.231605529785156,3.581331491470337,2.362471580505371,0.8717132806777954,1.0,1.0,0.7368420958518982,1.0,1.9742497205734253,0.0,0.0,3.732070684432984,0.2394044399261474,0.0,0.8883424997329712,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.162085548043251,-5.867239952087402
BEHSQTIJJCSBBW-BQYQJAHWSA-N,BEHSQTIJJCSBBW,CN1CCN(C(=O)/C=C/c2ccccc2)CC1,geom_drugs,True,batch4,-6.133402824401856,0.3724246323108673,0.6228323578834534,1.467382788658142,3.316298723220825,0.8190394043922424,1.0,1.0,0.8235294222831726,0.0,2.354965925216675,0.0,0.1190236359834671,3.974151611328125,0.5259334444999695,0.1382618993520736,0.9818624258041382,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.1593697220087051,-6.133402824401856
BEJRBARECMNMAM-UHFFFAOYSA-N,BEJRBARECMNMAM,Cc1ccccc1C(=O)NN1C(=O)CSC1=S,geom_drugs,True,batch4,-4.842880725860596,0.3144971430301666,3.956952571868897,3.1756153106689453,2.499483346939087,0.7820788621902466,0.9150460958480836,0.7716982960700989,0.5882353186607361,1.0,1.9017879962921145,0.0,0.0,2.9957151412963867,0.6037081480026245,0.0,0.3899304866790771,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1442239433526992,-4.842880725860596
BELRFZNMVLSEKG-QINSGFPZSA-N,BELRFZNMVLSEKG,Cc1ccc2[nH]c3c(c2c1)CC/C(=C/c1ccccc1)C3=O,geom_drugs,True,batch4,-6.54588508605957,0.2594103813171386,0.6225571036338806,1.5862274169921875,3.3384904861450195,0.970867395401001,1.0,1.0,0.7727272510528564,0.0,2.294250249862671,0.0,0.0,1.743054986000061,0.229581668972969,0.0,0.7860385179519653,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1504124850034713,-6.54588508605957
BEOZEQFRINONEL-UHFFFAOYSA-N,BEOZEQFRINONEL,CC1CC(=O)Nc2ccc([N+](=O)[O-])cc2N1C,geom_drugs,True,batch4,-6.181399345397949,0.3495513498783111,3.180990934371948,2.323953151702881,1.8755292892456052,0.7424802780151367,0.9286765456199646,0.6938678622245789,0.7058823704719543,1.0,1.9975388050079343,0.0,0.0,1.4359239339828491,0.5692193508148193,0.0,1.0,0.0,0.0,5.0,12.0,4.0,2.0,0.1720000058412552,0.1674325913190841,-6.181399345397949
BFBNDVZJZQCLFD-UHFFFAOYSA-N,BFBNDVZJZQCLFD,O=C1CS/C(=N\C(=O)N2c3ccccc3Sc3ccccc32)N1,geom_drugs,True,batch4,-4.433511734008789,0.2185432165861129,4.003921985626221,5.190690040588379,2.55281138420105,0.9793548583984376,0.8564462065696716,0.4466391503810882,0.47826087474823,1.0,2.0390751361846924,0.0,0.0139176109805703,4.400203227996826,0.2266443222761154,0.0399019122123718,0.4487648010253906,0.0,0.0,2.0,8.0,5.0,0.0,0.0295000001788139,0.1285136938095092,-4.433511734008789
BFESJBSHENEDQD-UHFFFAOYSA-N,BFESJBSHENEDQD,Cc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1,geom_drugs,True,batch4,-6.887289524078369,0.3655118644237518,0.170367032289505,1.811115264892578,3.326921939849853,0.8394551873207092,1.0,1.0,1.0,1.0,1.9087425470352173,0.0,0.1546237617731094,3.660911321640015,0.6042243838310242,0.1630577892065048,0.9706161618232728,0.0,0.0,13.0,24.0,5.0,1.0,0.0,0.1437238156795501,-6.887289524078369
BFFRQVUJZBVVHX-UHFFFAOYSA-N,BFFRQVUJZBVVHX,CC(C)c1nc2ccccc2n1CCC(=O)O,geom_drugs,True,batch4,-4.7476019859313965,0.3940240144729614,3.246298313140869,4.137136459350586,1.97557532787323,0.7913691997528076,1.0,0.8932783007621765,0.7058823704719543,0.0,2.1239542961120605,0.0,0.1230936199426651,4.227260589599609,0.3587909340858459,0.1602541953325271,1.0,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.163193017244339,-4.7476019859313965
BFJXOMJAHMJFPO-UHFFFAOYSA-N,BFJXOMJAHMJFPO,Cc1cc2n(n1)SC(Nc1cc(Cl)ccc1Cl)N2,geom_drugs,True,batch4,-5.676469326019287,0.2901546657085418,3.661858081817627,4.853793144226074,1.9707826375961304,0.8315985798835754,0.9577165842056274,0.5722878575325012,0.6111111044883728,1.0,1.981307029724121,0.0,0.0,4.194485187530518,0.2692120373249054,0.0,0.788336992263794,0.0,0.0,2.0,11.0,4.0,1.0,0.0,0.2059411108493805,-5.676469326019287
BFOBCGAWKRGVHO-UHFFFAOYSA-N,BFOBCGAWKRGVHO,CC(NC(=O)Cc1cccs1)c1ccncc1,geom_drugs,True,batch4,-5.864333629608154,0.3189616501331329,2.1676056385040283,3.555433511734009,2.398399829864502,0.8045017719268799,1.0,0.8932783007621765,0.7647058963775635,1.0,1.845941185951233,0.0,0.0,2.830042123794556,0.0,0.0,0.4243703484535217,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.2158935666084289,-5.864333629608154
BFPYWIDHMRZLRN-SLHNCBLASA-N,BFPYWIDHMRZLRN,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C,geom_drugs,True,batch4,-5.627903461456299,0.2524966895580292,2.8643229007720947,3.68904185295105,1.9030520915985107,1.0441290140151978,1.0,1.0,0.6363636255264282,0.0,2.200201272964477,0.0,0.0,3.0819549560546875,0.7474231123924255,0.0,0.6421175003051758,0.0,0.0,9.0,28.0,1.0,1.0,0.0,0.1523631662130355,-5.627903461456299
BGCCANRTBPOCNA-UHFFFAOYSA-N,BGCCANRTBPOCNA,O=C(Nc1cccnc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F,geom_drugs,True,batch4,-4.051455974578857,0.2600826919078827,4.220911979675293,4.665645122528076,1.4053503274917605,0.9138637781143188,0.949382185935974,0.7445386648178101,0.4615384638309479,0.0,2.1468536853790283,0.0,0.0007425271905958,6.129529476165772,0.2274414151906967,0.0126921953633427,0.5262892246246338,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1657490581274032,-4.051455974578857
BGNRXAIMMGLBAV-UHFFFAOYSA-O,BGNRXAIMMGLBAV,CN1CC[NH+](c2cc3c(c4c2[nH]c2ccccc24)C(=O)CC(C)(C)C3)CC1,geom_drugs,True,batch4,-5.150949954986572,0.2660578191280365,4.932719707489014,5.442963123321533,1.3928130865097046,1.2532472610473633,1.0,0.9014156460762024,0.4074074029922485,1.0,2.0232508182525635,0.0,0.0578724481165409,2.3717074394226074,0.0,0.137401282787323,0.4718706607818603,0.0,0.0,4.0,20.0,3.0,3.0,0.0,0.1592510342597961,-5.150949954986572
BGRVSNDRQOMCQJ-NTEUORMPSA-N,BGRVSNDRQOMCQJ,Cc1ccc(/C=N/NC(=O)c2ccco2)cc1,geom_drugs,True,batch4,-5.256879806518555,0.3627428114414215,2.595362663269043,1.705009937286377,2.555861234664917,0.7531756162643433,0.9465764760971068,0.7976417541503906,0.5882353186607361,1.0,2.0541834831237797,0.0,0.0385785326361656,4.059169769287109,0.6641691327095032,0.0463971979916095,0.2049759179353714,1.0,0.9034613370895386,7.0,15.0,2.0,1.0,0.0,0.1796720474958419,-5.256879806518555
BGXASFRPIQRVBT-UHFFFAOYSA-N,BGXASFRPIQRVBT,FC(F)(F)c1ccccc1NC(=S)Nn1cnnc1,geom_drugs,True,batch4,-6.416727066040039,0.3405487239360809,1.9044171571731567,1.8338901996612549,3.092348098754883,0.7789821028709412,1.0,0.845880389213562,0.7368420958518982,1.0,1.881290435791016,0.0,0.00534343207255,3.356887102127075,0.0,0.0107528278604149,0.6321548819541931,0.0,0.0,7.0,14.0,2.0,1.0,0.0,0.1765910536050796,-6.416727066040039
BHARQVCTAPCBLI-UHFFFAOYSA-N,BHARQVCTAPCBLI,CS(=O)(=O)N1CCN(c2ccccc2F)CC1,geom_drugs,True,batch4,-7.423853397369385,0.3374676406383514,1.260732650756836,2.7413077354431152,2.8306710720062256,0.7929175496101379,1.0,1.0,0.8823529481887817,0.0,2.394253969192505,0.0,0.0,5.381307601928711,0.2552687525749206,0.0,0.9002120494842529,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.16629059612751,-7.423853397369385
BHBNQCKHNASKND-UHFFFAOYSA-N,BHBNQCKHNASKND,Cc1cc(C)c(C#N)c(Nc2cccc(Br)c2)n1,geom_drugs,True,batch4,-5.651172161102295,0.2946600019931793,2.246880054473877,3.431964874267578,2.110572338104248,0.8416057229042053,1.0,1.0,0.8333333134651184,1.0,2.022866487503052,0.0,0.0,3.579902648925781,0.5049033164978027,0.0,0.5814995765686035,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.3478297591209411,-5.651172161102295
BHCJUXURLMONIN-UHFFFAOYSA-N,BHCJUXURLMONIN,O=C(NC1CCCCC1)N1CCc2ccccc2C1,geom_drugs,True,batch4,-5.79547643661499,0.2783086597919464,1.0216366052627563,1.658552885055542,3.230908870697021,0.9158136248588562,1.0,1.0,0.8421052694320679,0.0,2.254091024398804,0.0,0.0144635643810033,1.934463620185852,0.1540420800447464,0.0431712791323661,0.6202255487442017,0.0,0.0,6.0,28.0,3.0,2.0,0.0,0.1448517590761184,-5.79547643661499
BHDGRDALEFNADO-UHFFFAOYSA-N,BHDGRDALEFNADO,O=c1[nH]c(N2CCc3ccccc32)nc2c1CCCC2,geom_drugs,True,batch4,-6.501209259033203,0.2851889133453369,1.903410077095032,3.264311552047729,2.510634422302246,0.8796272277832031,1.0,1.0,0.75,0.0,2.284566164016724,0.0,0.0,2.14806604385376,0.9405823349952698,0.0,0.6146094799041748,0.0,0.0,8.0,22.0,4.0,0.0,0.0,0.1673422008752823,-6.501209259033203
BHHILCCNUUDWPO-UHFFFAOYSA-N,BHHILCCNUUDWPO,S=C(Nc1ccccc1Cl)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-6.005416393280029,0.2643655836582184,2.5026042461395264,3.7054598331451416,2.066779851913452,0.907784938812256,1.0,0.7814270853996277,0.6315789222717285,1.0,2.067269086837769,0.0,0.0,3.699241399765015,0.0,0.0,0.7918687462806702,0.0,0.0,2.0,13.0,2.0,2.0,0.0,0.1361780315637588,-6.005416393280029
BHPLHWSYFOPVQY-UHFFFAOYSA-N,BHPLHWSYFOPVQY,CCN(CC)Cc1cc2ccccc2c2c1COC2,geom_drugs,True,batch4,-4.644160747528076,0.319269984960556,4.4135518074035645,4.496291637420654,1.0781148672103882,0.9168458580970764,1.0,0.927359104156494,0.4736842215061188,0.0,2.35124945640564,0.0,0.1061867475509643,2.259160041809082,0.7831410765647888,0.1324882954359054,1.0,0.0,0.0,7.0,21.0,1.0,2.0,0.0,0.1349930167198181,-4.644160747528076
BHRZLQXUNCBBJD-SEYXRHQNSA-N,BHRZLQXUNCBBJD,N#C/C(=C1\CCCN1)c1nc(-c2ccccc2)cs1,geom_drugs,True,batch4,-5.185114860534668,0.2879732549190521,3.868359327316284,2.8042688369750977,2.1426069736480717,0.8574910163879395,0.9685714244842528,0.8195165395736694,0.5789473652839661,0.0,2.2207231521606445,0.0,0.0,4.230844497680664,0.8919433355331421,0.0,1.0,1.0,0.8016154170036316,7.0,15.0,1.0,1.0,0.0,0.1492173075675964,-5.185114860534668
BHVIUIIITMXBCN-UHFFFAOYSA-N,BHVIUIIITMXBCN,CC(=O)NC1=NN(C(C)=O)C2(CCCCC2)S1,geom_drugs,True,batch4,-6.717542171478272,0.3162762820720672,1.871756076812744,1.8266857862472532,2.859325885772705,0.8229390978813171,1.0,1.0,0.8235294222831726,0.0,2.3255844116210938,0.0,0.0,2.0270607471466064,0.3173241317272186,0.0,0.6432825326919556,0.0,0.0,10.0,22.0,4.0,1.0,0.0236000008881092,0.2201499789953231,-6.717542171478272
BIFVKZCGZYJWCD-UHFFFAOYSA-N,BIFVKZCGZYJWCD,C#Cc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1,geom_drugs,True,batch4,-5.0647873878479,0.2717346251010895,3.665568590164185,4.984573841094971,2.439539909362793,0.8543369174003601,0.9369208812713624,0.7935730814933777,0.5789473652839661,1.0,1.929787039756775,0.0,0.0,4.934087753295898,0.233362004160881,0.0,0.5604978203773499,0.0,0.0,2.0,14.0,2.0,0.0,0.0,0.1579315960407257,-5.0647873878479
BIIGKWRZEOUZSI-UHFFFAOYSA-N,BIIGKWRZEOUZSI,COc1ccc(NC(=O)c2cccnc2)cc1,geom_drugs,True,batch4,-5.161096096038818,0.3754379153251648,0.361544519662857,2.0032315254211426,3.172834873199463,0.7448889017105103,1.0,1.0,0.8823529481887817,0.0,2.420208692550659,0.0,0.0,2.049107074737549,0.0603954903781414,0.0,0.7208455204963684,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.169571042060852,-5.161096096038818
BIJLHGLTLCKSIT-UHFFFAOYSA-N,BIJLHGLTLCKSIT,COc1cccc(C(=O)Nc2ccc(C)cc2)c1,geom_drugs,True,batch4,-5.302338600158691,0.3184034824371338,0.9008849859237672,2.5242819786071777,3.015359401702881,0.8197275996208191,1.0,1.0,0.8888888955116272,0.0,2.300894498825073,0.0,0.0,2.8322222232818604,0.0,0.0,0.4445490539073944,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.1405480653047561,-5.302338600158691
BIOXKMKFXILXJE-UHFFFAOYSA-O,BIOXKMKFXILXJE,[NH3+]CCCC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch4,-3.7293026447296143,0.1992574334144592,5.204104423522949,4.974862098693848,0.1297508776187896,0.9220645427703856,0.7333817481994629,0.4766512811183929,0.3499999940395355,2.0,1.9557244777679443,0.0,0.035467755049467,4.907054901123047,0.0,0.1469775885343551,0.3291958570480346,0.0,0.0,2.0,11.0,3.0,1.0,0.0,0.3074836134910583,-3.7293026447296143
BJFSKNVIAFPFNJ-UHFFFAOYSA-O,BJFSKNVIAFPFNJ,C[NH+]1CCCN(C(=O)c2cc(-c3cccc4ccccc34)nc3ccccc23)CC1,geom_drugs,True,batch4,-4.203675270080566,0.2696007192134857,4.696453094482422,4.69966459274292,1.433117389678955,1.3439713716506958,1.0,1.0,0.4333333373069763,0.0,2.329556465148926,0.0,0.0435551106929779,1.1532632112503052,0.7879186272621155,0.1241275891661644,1.0,0.0,0.0,10.0,25.0,3.0,2.0,0.0,0.1406981348991394,-4.203675270080566
BJJXHLWLUDYTGC-ANULTFPQSA-N,BJJXHLWLUDYTGC,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,geom_drugs,True,batch4,-5.724388599395752,0.2510806024074554,2.38602614402771,2.026308298110962,2.4697604179382324,1.084702491760254,1.0,1.0,0.739130437374115,0.0,2.195835828781128,0.0,0.0,5.89635181427002,0.7502450942993164,0.0,0.4130033850669861,0.0,0.0,16.0,29.0,1.0,0.0,0.0,0.1477084755897522,-5.724388599395752
BJRDJWSBYLPXMR-UHFFFAOYSA-O,BJRDJWSBYLPXMR,CC(C[NH+]1CCCC1)OC(=O)c1ccccc1Cl,geom_drugs,True,batch4,-6.721467018127441,0.2979190647602081,1.4194527864456177,3.0721189975738525,2.7746620178222656,0.8865376114845276,1.0,1.0,0.8333333134651184,0.0,2.2567806243896484,0.0,0.0348007678985595,3.992734909057617,0.234305128455162,0.0814422219991684,1.0,0.0,0.0,2.0,23.0,3.0,2.0,0.0,0.1905539035797119,-6.721467018127441
BJUZITBTZXPQCN-UHFFFAOYSA-N,BJUZITBTZXPQCN,Cn1nc(C(F)(F)F)c2cc(C(=O)NC3CC3)sc21,geom_drugs,True,batch4,-5.1810173988342285,0.3275926113128662,2.913381576538086,4.041886806488037,2.049553871154785,0.7984802722930908,0.9766618609428406,0.7457547783851624,0.5789473652839661,0.0,2.398782730102539,0.0,0.0002016226353589,6.887048721313477,0.1804004311561584,0.0120657561346888,0.7853806614875793,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.1524320840835571,-5.1810173988342285
BJXBIICFAXZYEO-UHFFFAOYSA-N,BJXBIICFAXZYEO,N=c1c[n+](CC23CC4CC(CC(C4)C2)C3)[n-]o1,geom_drugs,True,batch4,-7.791314125061035,0.3364141881465912,1.6267943382263184,3.057625770568848,2.7455074787139893,0.7973333597183228,1.0,1.0,0.8235294222831726,0.0,2.170531272888184,0.0,0.0049617229960858,5.695137977600098,0.253822386264801,0.0470555424690246,0.1196733936667442,0.0,0.0,11.0,30.0,2.0,0.0,0.0,0.1641359478235244,-7.791314125061035
BJXYJZMTFIJWOE-UHFFFAOYSA-N,BJXYJZMTFIJWOE,CCOC(=O)c1c(Cc2ccccc2)c[nH]c1C,geom_drugs,True,batch4,-5.539107322692871,0.3038844466209411,3.017949342727661,2.3353543281555176,2.534842729568481,0.8452759981155396,1.0,1.0,0.6666666865348816,1.0,1.7960026264190674,0.0,0.0252277944236993,4.784420490264893,0.6002445816993713,0.0472542867064476,0.3761171102523803,0.0,0.0,4.0,19.0,1.0,2.0,0.0,0.1170380264520645,-5.539107322692871
BKJSJTRIBAMHLP-UHFFFAOYSA-N,BKJSJTRIBAMHLP,O=C(COc1ccccc1)Nc1ccccc1F,geom_drugs,True,batch4,-5.375063896179199,0.3507057428359985,2.006389617919922,1.9032248258590696,2.643192768096924,0.7757132649421692,1.0,0.94516521692276,0.7222222089767456,0.0,2.3040964603424072,0.0,0.0,1.6301437616348269,0.7083680629730225,0.0,0.5184726715087891,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1960561424493789,-5.375063896179199
BKLJDUSPYLPCJM-UHFFFAOYSA-N,BKLJDUSPYLPCJM,Cc1ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)o1,geom_drugs,True,batch4,-6.18785572052002,0.3004927933216095,3.2662570476531982,2.162490129470825,1.57613205909729,0.8319713473320007,1.0,0.86733478307724,0.699999988079071,1.0,1.9800786972045896,0.0,0.0,2.7048280239105225,0.0,0.0,0.4891798198223114,0.0,0.0,6.0,15.0,4.0,4.0,0.0093333330005407,0.1256751269102096,-6.18785572052002
BKTMRSFNWPHMAS-UHFFFAOYSA-N,BKTMRSFNWPHMAS,Cn1cc(Cl)cc(C(=O)Nc2ccccc2)c1=O,geom_drugs,True,batch4,-5.351253986358643,0.3381783962249756,0.9515502452850342,2.213181495666504,3.3009281158447266,0.7919713258743286,1.0,1.0,0.8888888955116272,0.0,2.1392276287078857,0.0,0.0,4.186570644378662,0.0,0.0,0.448298692703247,0.0,0.0,4.0,17.0,4.0,1.0,0.0,0.163715586066246,-5.351253986358643
BKUSPAWVPHUXGK-UHFFFAOYSA-N,BKUSPAWVPHUXGK,O=S1(=O)CC2NC(=S)N(c3cccc(Br)c3)C2C1,geom_drugs,True,batch4,-5.357275485992432,0.2655871212482452,3.844109535217285,4.435953140258789,1.8433126211166384,0.8481433987617493,0.8987244367599487,0.5504130125045776,0.5555555820465088,1.0,1.717782497406006,0.0,0.0,5.471969604492188,0.1681741923093795,0.0,0.6266153454780579,0.0,0.0,3.0,12.0,4.0,1.0,0.0,0.2010570168495178,-5.357275485992432
BLGDOFHQEFMSDH-UHFFFAOYSA-N,BLGDOFHQEFMSDH,Cn1cc(Br)c(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)n1,geom_drugs,True,batch4,-5.329919338226318,0.3154506087303161,1.3754634857177734,0.9516040682792664,2.503824472427368,0.8242006897926331,1.0,1.0,0.8571428656578064,0.0,2.544010877609253,0.0,0.0,1.2341885566711426,0.7101350426673889,0.0,1.0,0.0,0.0,2.0,16.0,4.0,1.0,0.0,0.1707163453102111,-5.329919338226318
BLQUKBZPVFQOCF-UHFFFAOYSA-N,BLQUKBZPVFQOCF,O=S(=O)(c1ccc(Cl)cc1)N1CCCCCC1,geom_drugs,True,batch4,-4.807037353515625,0.3044414818286896,3.43441390991211,3.790752649307251,1.2042858600616455,0.8419784903526306,1.0,0.9014156460762024,0.7058823704719543,0.0,2.346223831176758,0.0,0.0,4.676639080047607,0.2241320163011551,0.0,0.5598487257957458,0.0,0.0,5.0,20.0,3.0,0.0,0.0,0.134421706199646,-4.807037353515625
BLSSHYGXVMUFOK-UHFFFAOYSA-N,BLSSHYGXVMUFOK,O=C1C2C3C=CC(C3)C2C(=O)N1Nc1ccccc1,geom_drugs,True,batch4,-7.295184135437012,0.3210151493549347,0.0948798060417175,1.665339469909668,3.387535810470581,0.8158566355705261,1.0,1.0,1.0,0.0,2.442766666412353,0.0,0.0,1.6994484663009644,0.4093228876590729,0.0,0.7817521691322327,0.0,0.0,4.0,25.0,4.0,0.0,0.0,0.1526058763265609,-7.295184135437012
BLSZVXGOLURTQP-UHFFFAOYSA-N,BLSZVXGOLURTQP,Cc1[nH]c2ccc(F)cc2c(=O)c1SC(F)(F)C(F)C(F)(F)F,geom_drugs,True,batch4,-5.8429107666015625,0.2812620401382446,0.4387833476066589,1.9840776920318604,3.0234384536743164,0.9048601984977722,1.0,1.0,0.91304349899292,0.0,2.193929433822632,0.0,0.0131260193884372,2.581406593322754,0.6504123210906982,0.0144437374547123,0.8748038411140442,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.1705358475446701,-5.8429107666015625
BLZVCIGGICSWIG-UHFFFAOYSA-N,BLZVCIGGICSWIG,NCCOB(c1ccccc1)c1ccccc1,geom_drugs,True,batch4,-5.097442150115967,0.3586248457431793,3.3532958030700684,4.209692478179932,1.9544801712036133,0.807684600353241,0.988927960395813,0.8454599976539612,0.6470588445663452,1.0,2.0477044582366943,0.0,0.0993333235383033,4.173323631286621,0.6392614245414734,0.1258789747953415,1.0,1.0,0.4116630256175995,6.0,16.0,1.0,2.0,0.0,0.2335125058889389,-5.097442150115967
BMGQGIPIVUQAPK-UHFFFAOYSA-N,BMGQGIPIVUQAPK,O=C(CNC(=O)c1ccccc1F)NC1CC1,geom_drugs,True,batch4,-5.648837566375732,0.3711959719657898,0.3533165454864502,2.040987968444824,3.097395896911621,0.7501361966133118,1.0,0.991767406463623,0.9411764740943908,0.0,2.3740158081054688,0.0,0.0,1.4244884252548218,0.5931590795516968,0.0,0.8080034852027893,0.0,0.0,4.0,17.0,4.0,2.0,0.0,0.1661448627710342,-5.648837566375732
BMIQCQSPFURJBI-UHFFFAOYSA-N,BMIQCQSPFURJBI,CCc1cccc(NC(=O)c2ccc(Br)o2)c1,geom_drugs,True,batch4,-4.916707992553711,0.3357540667057037,0.4591387212276459,1.8190088272094729,3.186760187149048,0.7952114939689636,1.0,0.9929835200309752,0.8235294222831726,0.0,2.2174055576324463,0.0,0.0,2.994154214859009,0.6135634779930115,0.0,0.613594114780426,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.153430700302124,-4.916707992553711
BMQOZMXCOROFQM-UHFFFAOYSA-N,BMQOZMXCOROFQM,O=C(Cc1ccc(Cl)cc1)Nc1ccc(Cl)cn1,geom_drugs,True,batch4,-5.394795894622803,0.3151331543922424,0.4428949058055877,2.021519422531128,3.046041488647461,0.824688196182251,1.0,1.0,0.8888888955116272,0.0,2.369096517562866,0.0,0.0,1.5485222339630127,0.516395628452301,0.0,0.5987550616264343,0.0,0.0,2.0,22.0,3.0,1.0,0.0,0.1287210285663604,-5.394795894622803
BMSQIJFIMYFICP-UHFFFAOYSA-N,BMSQIJFIMYFICP,O=C1NC2(Nc3ccccc31)C(=O)Nc1ccccc12,geom_drugs,True,batch4,-7.793503761291504,0.3144557476043701,1.5307328701019287,3.030099391937256,2.4917125701904297,0.8108673691749573,1.0,1.0,0.8500000238418579,1.0,2.0395307540893555,0.0,0.0,3.085339307785034,0.0,0.0,0.4943553507328033,0.0,0.0,6.0,17.0,5.0,3.0,0.1704999953508377,0.211228996515274,-7.793503761291504
BMUCLSFBYGJBLP-UHFFFAOYSA-N,BMUCLSFBYGJBLP,Cc1cccc(NC(=O)N(C)Cc2cccs2)c1,geom_drugs,True,batch4,-5.052448272705078,0.3025819361209869,0.9114128351211548,1.4030935764312744,2.810263395309448,0.8590394258499146,1.0,1.0,0.9444444179534912,0.0,2.31318736076355,0.0,0.0167975239455699,2.213998794555664,0.0,0.0428381152451038,0.8163517713546753,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.2065095156431198,-5.052448272705078
BMVINAOUIFVSRZ-UHFFFAOYSA-N,BMVINAOUIFVSRZ,Cc1cccc(NC(=O)Nc2cccc(F)c2)n1,geom_drugs,True,batch4,-5.494504928588867,0.3172314763069153,3.72278356552124,4.609323501586914,2.6569182872772217,0.7731612920761108,0.8768365383148193,0.6719930768013,0.5555555820465088,1.0,1.7648868560791016,0.0,0.0117873763665556,4.75446891784668,0.0,0.0431322008371353,0.4616351127624511,0.0,0.0,4.0,13.0,3.0,1.0,0.0,0.1959472447633743,-5.494504928588867
BMYHYBZRMXACAK-UHFFFAOYSA-N,BMYHYBZRMXACAK,Cc1cc(Cl)ccc1NC(=S)Nc1ccccn1,geom_drugs,True,batch4,-5.610842704772949,0.3029764592647552,1.80490243434906,3.101198196411133,2.11782455444336,0.844501793384552,1.0,0.9070757627487184,0.7777777910232544,0.0,2.182758331298828,0.0,0.0,2.9982810020446777,0.5678817629814148,0.0,0.7845390439033508,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.2067258656024933,-5.610842704772949
BNCKTFLUZGKERK-UHFFFAOYSA-N,BNCKTFLUZGKERK,CC(c1n[nH]c(=S)n1-c1ccc(Cl)cc1)N(C)C,geom_drugs,True,batch4,-3.9449427127838135,0.2112076878547668,4.683294296264648,3.942273616790772,1.3558399677276611,0.8776201009750366,0.6953992247581482,0.6339035630226135,0.4444444477558136,0.0,2.220625162124634,0.0,0.0028519597835838,6.733341217041016,0.0777128338813781,0.1293185800313949,0.2811392247676849,0.0,0.0,4.0,11.0,1.0,2.0,0.0,0.1867590695619583,-3.9449427127838135
BNEBSDPGLUKPFK-UHFFFAOYSA-N,BNEBSDPGLUKPFK,Clc1cccc(N=C(c2ccccc2Cl)N2CCOCC2)c1,geom_drugs,True,batch4,-5.065462589263916,0.2508068680763244,4.245919704437256,4.72026252746582,1.2962563037872314,1.0288459062576294,0.9426279067993164,0.85518878698349,0.5,0.0,2.1340231895446777,0.0,0.0262033715844154,5.038077354431152,0.1748296320438385,0.1219568625092506,0.536102294921875,0.0,0.0,3.0,14.0,1.0,0.0,0.0,0.1724962443113327,-5.065462589263916
BNHZMUIJAKRPJM-UHFFFAOYSA-N,BNHZMUIJAKRPJM,CC(=O)NCCc1csc(-c2ccccc2)n1,geom_drugs,True,batch4,-5.375912666320801,0.319538801908493,0.7007579207420349,1.55256986618042,3.004254102706909,0.8036988973617554,1.0,1.0,0.8823529481887817,1.0,2.0608577728271484,0.0,0.0,4.599607467651367,0.5161469578742981,0.0,0.4092735946178436,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1607124358415603,-5.375912666320801
BNKXTVONNDANEL-UHFFFAOYSA-N,BNKXTVONNDANEL,COc1ccccc1NC(=S)N1CCCCCC1,geom_drugs,True,batch4,-5.01854419708252,0.2766094803810119,3.765848636627197,3.075054168701172,2.438122510910034,0.9012759923934937,1.0,0.8276538848876953,0.5555555820465088,0.0,2.224937438964844,0.0,0.0,2.5513923168182373,0.6358263492584229,0.0,0.4792296886444092,0.0,0.0,11.0,19.0,2.0,3.0,0.0,0.1422873586416244,-5.01854419708252
BNLWVZWKDILPMJ-UHFFFAOYSA-O,BNLWVZWKDILPMJ,CCC(=O)OC1(c2ccccc2)C(C)C[NH+](C)CC1C,geom_drugs,True,batch4,-3.6299080848693848,0.1834184974431991,4.909573078155518,5.023292064666748,0.8423520922660828,1.014250874519348,0.6979365348815918,0.6979365348815918,0.3499999940395355,0.0,2.194555759429932,0.0,0.0100440848618745,6.061813831329346,0.3487894833087921,0.0778262391686439,0.4532002806663513,0.0,0.0,5.0,14.0,0.0,1.0,0.0,0.1805627048015594,-3.6299080848693848
BNOLJYUIXMCNRH-ZSOIEALJSA-N,BNOLJYUIXMCNRH,Cc1ccc(C(=O)N/N=C\c2cccnc2)s1,geom_drugs,True,batch4,-4.641595363616943,0.3573890626430511,1.9661688804626465,3.27009391784668,2.571498155593872,0.7672831416130066,1.0,0.9192217588424684,0.8235294222831726,0.0,2.368299722671509,0.0,0.0,3.352485418319702,0.0,0.0,0.1321906894445419,0.0,0.0,6.0,16.0,3.0,0.0,0.0,0.1646056026220321,-4.641595363616943
BNRJPFQOPJARCU-UHFFFAOYSA-N,BNRJPFQOPJARCU,Cc1cccc(C(=O)Nc2cccc3c2CCCC3)c1,geom_drugs,True,batch4,-5.253649711608887,0.2686668932437897,2.659254550933838,3.710617780685425,2.0362560749053955,0.9266809821128844,1.0,1.0,0.699999988079071,0.0,2.2577459812164307,0.0,0.0,2.8250577449798584,0.0,0.0,0.4911323189735412,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1556959152221679,-5.253649711608887
BNVBXWZBRZWPGL-UHFFFAOYSA-N,BNVBXWZBRZWPGL,COC(=O)c1ccccc1NC(=O)c1cccs1,geom_drugs,True,batch4,-4.462549686431885,0.2595251500606537,4.24763298034668,4.993495941162109,1.582506537437439,0.7898207902908325,0.7034896612167358,0.47258260846138,0.4444444477558136,1.0,1.8443450927734373,0.0,0.0085570607334375,5.803427219390869,0.3958571851253509,0.0465820394456386,0.8356110453605652,0.0,0.0,1.0,9.0,2.0,1.0,0.0,0.2264343947172165,-4.462549686431885
BNWNYXGQKSFOQY-UHFFFAOYSA-N,BNWNYXGQKSFOQY,CC(=O)Nc1cccc(N2C(=O)CCC2=O)c1,geom_drugs,True,batch4,-7.863918781280518,0.3720196485519409,2.19547700881958,1.793784737586975,2.920832395553589,0.7367168664932251,1.0,0.94516521692276,0.7647058963775635,1.0,1.7972445487976074,0.0,0.0,2.072159767150879,0.0859530046582222,0.0,0.7971048951148987,0.0,0.0,6.0,18.0,3.0,1.0,0.0648000016808509,0.1523653715848922,-7.863918781280518
BNYFLVZOPYNPKK-UHFFFAOYSA-N,BNYFLVZOPYNPKK,S=C(c1ccc(N2CCCC2)cc1)N1CCCCC1,geom_drugs,True,batch4,-5.598232746124268,0.2620983123779297,2.784306526184082,4.1697306632995605,2.315023422241211,0.9552974700927734,1.0,1.0,0.6315789222717285,0.0,2.459674835205078,0.0,0.0,5.060343265533447,0.3447808027267456,0.0,0.681233823299408,0.0,0.0,5.0,23.0,1.0,1.0,0.0,0.1626103669404983,-5.598232746124268
BOBFSPSKINMQGD-UHFFFAOYSA-N,BOBFSPSKINMQGD,Cc1cc(Cl)cc(Cl)c1OCCN1CCCC1,geom_drugs,True,batch4,-6.389712810516357,0.2971396744251251,0.7567869424819946,2.289229393005371,3.070308923721313,0.8684157729148865,1.0,1.0,0.9411764740943908,0.0,2.241173505783081,0.0,0.0151167595759034,5.703478813171387,0.1789775937795639,0.1448650658130645,0.331526905298233,0.0,0.0,7.0,27.0,2.0,1.0,0.0,0.1654916405677795,-6.389712810516357
BOBTXTQSXBWIOR-UHFFFAOYSA-N,BOBTXTQSXBWIOR,CCOC(=O)c1[nH]c(=O)c2ccccc2c1O,geom_drugs,True,batch4,-5.453454494476318,0.3970029056072235,3.085716962814331,4.188671112060547,2.116780996322632,0.7178781628608704,1.0,0.8195165395736694,0.7647058963775635,1.0,1.6997287273406982,0.0,0.0225220825523138,3.1601569652557373,0.0,0.0450620427727699,0.670718252658844,0.0,0.0,4.0,15.0,4.0,3.0,0.2585333287715912,0.2257468998432159,-5.453454494476318
BOFMBAZGOKKGQV-UHFFFAOYSA-N,BOFMBAZGOKKGQV,C=CCNc1ccc(F)c(F)c1N1CCCCCC1=O,geom_drugs,True,batch4,-3.71445369720459,0.2141663283109665,5.07004451751709,4.832282543182373,0.1943027228116989,0.9079570174217224,0.7594321966171265,0.6719930768013,0.4000000059604645,0.0,2.1320760250091557,0.0,0.0,5.352315902709961,0.595721423625946,0.0,1.0,0.0,0.0,3.0,13.0,1.0,2.0,0.0,0.1985212862491607,-3.71445369720459
BOFMQQKBOKDPLB-UHFFFAOYSA-N,BOFMQQKBOKDPLB,COc1cccc(NC(=S)N2c3ccccc3CC2C)c1,geom_drugs,True,batch4,-4.961843013763428,0.257846474647522,3.636817455291748,4.270772933959961,1.4898369312286377,0.9817347526550292,1.0,0.8714034557342529,0.5714285969734192,0.0,2.12224555015564,0.0,0.0,4.778713703155518,0.4098912179470062,0.0,0.5910553336143494,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1487727016210556,-4.961843013763428
BOLXNUKGWDVNGT-UHFFFAOYSA-N,BOLXNUKGWDVNGT,COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2,geom_drugs,True,batch4,-6.77444314956665,0.3265449106693268,0.3521080911159515,1.5532909631729126,3.0852625370025635,0.7941505312919617,1.0,1.0,0.9444444179534912,1.0,1.7163819074630735,0.0,0.0,3.893815279006958,0.8242554068565369,0.0,0.2348939925432205,1.0,0.8742820024490356,8.0,16.0,4.0,1.0,0.0,0.130012571811676,-6.77444314956665
BOMACXCNXXRYFX-UHFFFAOYSA-N,BOMACXCNXXRYFX,COC(=O)c1ccc2c(c1)SC1=C(CCCC1=O)N2,geom_drugs,True,batch4,-5.676266193389893,0.3014605045318603,1.287287712097168,2.764271974563598,2.654911994934082,0.8414623737335205,1.0,0.8154478669166565,0.7368420958518982,2.0,1.9432636499404907,0.0,0.0371473580598831,2.243788719177246,0.6564624905586243,0.0466875545680522,0.406410276889801,0.0,0.0,6.0,13.0,3.0,3.0,0.0,0.1501312404870987,-5.676266193389893
BPACRRXGBCUIOY-UHFFFAOYSA-N,BPACRRXGBCUIOY,CCCN1CNC(=S)N(c2ccc(C)cc2C)C1,geom_drugs,True,batch4,-6.2577314376831055,0.2619495987892151,0.9670214056968688,2.686650037765503,2.604994058609009,0.9153261780738832,1.0,1.0,0.8888888955116272,1.0,2.05131196975708,0.0,0.0,2.547887325286865,0.0,0.0,0.6793922185897827,0.0,0.0,10.0,26.0,3.0,1.0,0.0,0.2225616574287414,-6.2577314376831055
BPECMASLXQFQDL-UHFFFAOYSA-N,BPECMASLXQFQDL,Cc1ccnc(NC(=O)Nc2cccc(F)c2)c1,geom_drugs,True,batch4,-5.110003471374512,0.3168163299560547,3.811160564422608,4.902036666870117,2.4365639686584477,0.7726451754570007,0.8768365383148193,0.6719930768013,0.5555555820465088,1.0,1.916802167892456,0.0,0.0099576888605952,4.9647603034973145,0.0,0.0433838292956352,0.2990580201148987,0.0,0.0,4.0,13.0,3.0,0.0,0.0,0.190370425581932,-5.110003471374512
BPEFWNYEMRLDEX-UHFFFAOYSA-N,BPEFWNYEMRLDEX,CC(C)(C)c1csc(NC(=O)c2cccs2)n1,geom_drugs,True,batch4,-4.912343978881836,0.3132463097572326,2.130039930343628,3.3619155883789062,2.474340438842773,0.8276128768920898,1.0,0.6679243445396423,0.7647058963775635,0.0,2.327786684036255,0.0,0.0,2.573692321777344,0.0,0.0,0.5651448369026184,0.0,0.0,1.0,11.0,3.0,0.0,0.0,0.1460474282503128,-4.912343978881836
BPFUTHPEILBSRX-UHFFFAOYSA-N,BPFUTHPEILBSRX,Nc1ccc(NC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch4,-5.465978622436523,0.3200249969959259,3.0355377197265625,4.055834293365479,2.331308126449585,0.7881863713264465,0.9959261417388916,0.6201061010360718,0.6470588445663452,2.0,1.8927114009857176,0.0,0.0,4.201007843017578,0.2887401878833771,0.0,1.0,0.0,0.0,5.0,11.0,3.0,3.0,0.0,0.1484829187393188,-5.465978622436523
BPIASVWLNHWJTN-UHFFFAOYSA-N,BPIASVWLNHWJTN,O=C(CSc1ccccc1)NCc1ccco1,geom_drugs,True,batch4,-5.574565410614014,0.326159805059433,1.6276607513427734,2.9569313526153564,2.7029504776000977,0.7946666479110718,1.0,0.8714034557342529,0.7058823704719543,1.0,2.017591714859009,0.0,0.0,3.390698909759521,0.0,0.0,0.6739380955696106,0.0,0.0,3.0,17.0,2.0,0.0,0.0,0.1499078571796417,-5.574565410614014
BPIDEEBLGGVDOY-UHFFFAOYSA-N,BPIDEEBLGGVDOY,O=C(Nc1nc2ccc(F)cc2s1)C1CCCO1,geom_drugs,True,batch4,-5.454011917114258,0.3513828814029693,0.7821348309516907,2.499034881591797,2.7574944496154785,0.7748530507087708,1.0,0.8661187291145325,0.8888888955116272,0.0,2.1471593379974365,0.0,0.0,3.691640853881836,0.4039867520332336,0.0,0.3639543354511261,0.0,0.0,4.0,14.0,4.0,1.0,0.0,0.1755097359418869,-5.454011917114258
BPQKIMOZCGYIMY-UHFFFAOYSA-N,BPQKIMOZCGYIMY,CC(=O)Nc1c2c(nn1-c1ccc(C)cc1)CSC2,geom_drugs,True,batch4,-5.966089725494385,0.277964323759079,3.476673126220703,2.944446325302124,2.0104501247406006,0.8704516291618347,0.9943947792053224,0.8454599976539612,0.5789473652839661,1.0,1.78792405128479,0.0,0.0,5.693815231323242,0.3801933526992798,0.0,0.5217203497886658,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1534927487373352,-5.966089725494385
BPWWVPCPODEZSH-UHFFFAOYSA-N,BPWWVPCPODEZSH,CC1(C)CC(=O)C=C(NC2CCCCCC2)C1,geom_drugs,True,batch4,-6.571393013000488,0.2688423097133636,2.2494962215423584,1.7022178173065186,2.4362831115722656,0.8951971530914307,1.0,1.0,0.7647058963775635,1.0,1.853186845779419,0.0,0.0,5.284121036529541,0.3338010907173157,0.0,0.383559912443161,0.0,0.0,8.0,29.0,1.0,1.0,0.0,0.1500787436962127,-6.571393013000488
BQEYRWUHDBSRHR-UHFFFAOYSA-N,BQEYRWUHDBSRHR,O=c1[nH][nH]c(C(F)(F)F)c1C=NCc1cccs1,geom_drugs,True,batch4,-6.099709510803223,0.3738876283168793,2.0033655166625977,3.3369922637939453,2.177218675613404,0.749935507774353,1.0,0.9439491033554076,0.8888888955116272,0.0,2.120349884033203,0.0,0.0056207464076578,5.033740520477295,0.4554958343505859,0.0130281904712319,0.7402622699737549,0.0,0.0,7.0,17.0,4.0,0.0,0.0168333332985639,0.1467897295951843,-6.099709510803223
BQFPYDVQUFKTLQ-UHFFFAOYSA-N,BQFPYDVQUFKTLQ,O=C(Nc1ccccc1Cl)Oc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-5.894457340240479,0.3117372393608093,1.458216428756714,2.8266167640686035,2.58777117729187,0.8658351302146912,1.0,1.0,0.7894737124443054,0.0,2.2369978427886963,0.0,0.0447669699788093,2.9305124282836914,0.5999950766563416,0.0455871783196926,0.682252824306488,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.2039112597703933,-5.894457340240479
BQHSRSVTIVKCHC-UHFFFAOYSA-N,BQHSRSVTIVKCHC,O=C1CN(C(=O)c2cccc(Br)c2)c2ccccc2N1,geom_drugs,True,batch4,-4.401761531829834,0.2780574858188629,3.5693962574005127,2.7576558589935303,1.603283166885376,0.8766164779663086,0.9661373496055604,0.8487329483032227,0.550000011920929,0.0,2.29232120513916,0.0,0.0,2.266927480697632,0.6755901575088501,0.0,0.5471647381782532,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.3201157450675964,-4.401761531829834
BRCJAMLWPTZSER-UHFFFAOYSA-N,BRCJAMLWPTZSER,COc1ccc(NC(=O)c2ccccn2)cc1,geom_drugs,True,batch4,-4.965554237365723,0.3781221210956573,0.7744227647781372,1.4550143480300903,3.090801239013672,0.7415627241134644,1.0,1.0,0.8823529481887817,0.0,2.352980375289917,0.0,0.0,2.608016967773437,0.0,0.0,0.37530517578125,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.1311911195516586,-4.965554237365723
BRCULNLBELTSHR-UHFFFAOYSA-N,BRCULNLBELTSHR,Cc1cccc(NC(=O)c2ccccc2O)c1C,geom_drugs,True,batch4,-5.5249857902526855,0.3229626417160034,0.4554678797721863,2.117016315460205,3.2912094593048096,0.8130179047584534,1.0,1.0,0.9444444179534912,0.0,2.1248867511749268,0.0,0.0,4.047147274017334,0.0772585347294807,0.0,0.4020251035690307,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.2231392115354538,-5.5249857902526855
BRDSDLMDBMNKPS-UHFFFAOYSA-O,BRDSDLMDBMNKPS,C=CC[n+]1c(-c2ccccc2)csc1NC(C)(C)C,geom_drugs,True,batch4,-6.8900227546691895,0.2702126204967499,2.1143057346343994,3.293250322341919,2.6556317806243896,0.9595698714256288,1.0,1.0,0.7894737124443054,0.0,2.10296630859375,0.0,0.0197959709912538,4.913321018218994,0.0,0.0824748054146766,0.3698229193687439,0.0,0.0,10.0,23.0,2.0,0.0,0.0,0.1930812150239944,-6.8900227546691895
BRHIHBMXXRPRCQ-UHFFFAOYSA-N,BRHIHBMXXRPRCQ,O=C1c2ccccc2CN1C(CO)c1ccccc1,geom_drugs,True,batch4,-6.044319152832031,0.2945590913295746,2.19108510017395,3.3908095359802246,2.678709030151367,0.8417778015136719,1.0,1.0,0.7368420958518982,1.0,2.0697147846221924,0.0,0.0,3.0662999153137207,0.0,0.0,0.3666159212589264,0.0,0.0,10.0,22.0,2.0,2.0,0.0,0.1598637253046035,-6.044319152832031
BRPMYFLLOVPPFV-UHFFFAOYSA-N,BRPMYFLLOVPPFV,Cc1cc(NC(=O)Cc2cc(F)cc(F)c2)no1,geom_drugs,True,batch4,-4.978208541870117,0.3714742362499237,2.5976967811584477,4.007925987243652,2.3919262886047363,0.7497920989990234,1.0,0.7716982960700989,0.6666666865348816,0.0,2.2604243755340576,0.0,0.0,3.684811353683472,0.3257207870483398,0.0,0.2005778551101684,0.0,0.0,3.0,15.0,4.0,2.0,0.0,0.132621020078659,-4.978208541870117
BRQVDITYGYFMBF-UHFFFAOYSA-N,BRQVDITYGYFMBF,COc1ccccc1C(=O)Nc1ccccc1SC,geom_drugs,True,batch4,-5.218148231506348,0.2734942436218261,3.752372264862061,5.086301803588867,2.4038896560668945,0.8817490935325623,0.9968982934951782,0.7976417541503906,0.5789473652839661,1.0,1.7640360593795776,0.0,0.0,4.2264909744262695,0.2121568173170089,0.0,0.5715693831443787,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.1939896494150161,-5.218148231506348
BRTUVYIEVZPBTD-UHFFFAOYSA-N,BRTUVYIEVZPBTD,CN1CC(C(=O)c2ccc(F)cc2)C(c2ccc(F)cc2)C1,geom_drugs,True,batch4,-5.115655422210693,0.2161405235528946,4.289744377136231,5.069255828857422,1.8014427423477173,0.9723010659217834,0.8263908624649048,0.7704821825027466,0.4545454680919647,0.0,2.2410504817962646,0.0,0.0007835496217012,7.775155544281006,0.3056670427322387,0.1468028724193573,0.3638437390327453,0.0,0.0,1.0,14.0,1.0,0.0,0.0,0.1605741679668426,-5.115655422210693
BSKCRMOEIGBOSG-UHFFFAOYSA-N,BSKCRMOEIGBOSG,CCC(CO)NC(=O)c1ccccc1C(F)(F)F,geom_drugs,True,batch4,-4.614853858947754,0.2275590598583221,4.856497287750244,5.040287494659424,0.7370317578315735,0.7953835129737854,0.6460495591163635,0.6201061010360718,0.3888888955116272,2.0,1.6889415979385376,0.0,0.0009345482685603,5.944082260131836,0.1891104876995086,0.0122797554358839,0.5988612771034241,0.0,0.0,4.0,11.0,0.0,1.0,0.0,0.1959064304828643,-4.614853858947754
BSNVGIOVSZCLQA-UHFFFAOYSA-N,BSNVGIOVSZCLQA,O=C(Cc1ccccc1)c1c[nH]c(C(=O)O)c1,geom_drugs,True,batch4,-6.028059482574463,0.3832375705242157,0.9246211051940918,1.2657124996185305,3.0504379272460938,0.735197126865387,1.0,1.0,0.8823529481887817,0.0,2.174410820007324,0.0,0.0,2.509509563446045,0.0,0.0,0.6926107406616211,0.0,0.0,2.0,22.0,2.0,3.0,0.0846666693687439,0.2217565327882766,-6.028059482574463
BSWPHVDHTRMPNC-UHFFFAOYSA-N,BSWPHVDHTRMPNC,Cc1ccccc1CNC(=O)c1ccccc1C,geom_drugs,True,batch4,-5.542691230773926,0.299898236989975,1.475935935974121,2.8551113605499268,2.680094957351685,0.849949836730957,1.0,1.0,0.8333333134651184,0.0,2.2891945838928223,0.0,0.0,2.5386760234832764,0.0,0.0,0.4752386808395386,0.0,0.0,6.0,24.0,2.0,0.0,0.0,0.1394042670726776,-5.542691230773926
BTJWERBQQDRQEX-UHFFFAOYSA-N,BTJWERBQQDRQEX,O=C(Nc1ccon1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-5.558770179748535,0.3768650889396667,2.1335155963897705,3.2195656299591064,2.789657592773437,0.7410179376602173,1.0,0.7692810893058777,0.7058823704719543,1.0,1.9604815244674685,0.0,0.01845308765769,3.9573960304260254,0.0,0.0425973124802112,0.3701682090759277,0.0,0.0,4.0,12.0,3.0,1.0,0.0715999975800514,0.1655361950397491,-5.558770179748535
BTKUDIQHBQWYFJ-UHFFFAOYSA-N,BTKUDIQHBQWYFJ,CN(C)C=Nc1ccccc1C1C=NNC1=O,geom_drugs,True,batch4,-3.694517135620117,0.3503280878067016,4.222982883453369,3.2579874992370605,1.2632869482040403,0.7709247469902039,0.7334886789321899,0.6460495591163635,0.4705882370471954,0.0,2.144162654876709,0.0,0.1388136446475982,3.8588905334472656,0.5153516530990601,0.1547276675701141,0.4799418151378631,0.0,0.0,5.0,12.0,1.0,0.0,0.0,0.1330151408910751,-3.694517135620117
BUEBNOMIJRCCCQ-UHFFFAOYSA-N,BUEBNOMIJRCCCQ,O=c1[nH][nH]c(C(F)(F)F)c1C=Nc1cccc(Cl)c1,geom_drugs,True,batch4,-4.531311511993408,0.3243207931518554,3.1131558418273926,3.4234626293182373,1.1868252754211426,0.7763727307319641,0.8868656158447266,0.6205264925956726,0.6842105388641357,0.0,2.325746774673462,0.0,0.0053709563799202,2.9009830951690674,0.0,0.0109847281128168,0.5598641633987427,0.0,0.0,2.0,9.0,4.0,3.0,0.0168333332985639,0.2324092984199524,-4.531311511993408
BUFZVWVFIUYKPY-UHFFFAOYSA-O,BUFZVWVFIUYKPY,CC[NH+](CCO)Cc1csc2cc(C)ccc12,geom_drugs,True,batch4,-6.803164958953857,0.310325026512146,2.2533438205718994,3.035736322402954,2.059657573699951,0.8685017824172974,1.0,1.0,0.7647058963775635,2.0,1.7818361520767212,0.0,0.0889539197087287,4.16288948059082,0.4995920062065124,0.1121578738093376,1.0,1.0,0.9765589237213136,8.0,22.0,1.0,2.0,0.0,0.1777600049972534,-6.803164958953857
BURKMABBGWIRER-XFFZJAGNSA-N,BURKMABBGWIRER,CC(C)c1ccc(/C=C2\NC(=O)NC2=O)cc1,geom_drugs,True,batch4,-6.036163330078125,0.3486605882644653,2.458814144134521,4.01792573928833,2.344090700149536,0.765906810760498,1.0,1.0,0.7058823704719543,1.0,1.9843127727508545,0.0,0.0003812174254562,7.224903583526611,0.0191509462893009,0.0437601581215858,0.2041013538837433,0.0,0.0,8.0,23.0,0.0,0.0,0.0,0.1281213909387588,-6.036163330078125
BURVMWJGQAAQFY-UHFFFAOYSA-N,BURVMWJGQAAQFY,Cc1ccc(NC(=O)C2CCC(=O)N2)cc1C,geom_drugs,True,batch4,-6.27721118927002,0.3225984573364258,2.5533807277679443,3.2485556602478027,1.9707521200180051,0.7861505150794983,1.0,0.9711086750030518,0.7647058963775635,2.0,1.6992112398147583,0.0,0.0,4.505415439605713,0.2859582901000976,0.0,0.5946507453918457,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.1872513443231582,-6.27721118927002
BUTALMKTXQCALT-UHFFFAOYSA-N,BUTALMKTXQCALT,S=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch4,-5.407444953918457,0.2968026101589203,3.057259559631348,4.212019443511963,3.048973798751831,0.8511828184127808,0.99033921957016,0.6719930768013,0.6111111044883728,0.0,2.180991649627685,0.0,0.0,3.5560226440429688,0.0,0.0,0.6699094176292419,0.0,0.0,2.0,13.0,3.0,2.0,0.0,0.1834622919559478,-5.407444953918457
BUUMKDSKHIODBE-UHFFFAOYSA-N,BUUMKDSKHIODBE,Cc1nc(N)sc1Cc1ccc2c(c1)OCO2,geom_drugs,True,batch4,-6.35594367980957,0.3555422127246856,1.1165752410888672,2.653550624847412,2.786150932312012,0.7571325898170471,1.0,1.0,0.9411764740943908,1.0,1.7932586669921875,0.0,0.0,2.710811853408813,0.7309346795082092,0.0,0.7421784400939941,0.0,0.0,4.0,20.0,3.0,3.0,0.0,0.1852752417325973,-6.35594367980957
BVBFOUQMCJEBKN-UHFFFAOYSA-N,BVBFOUQMCJEBKN,Oc1ccc(Cl)cc1C=NCCc1ccccc1,geom_drugs,True,batch4,-6.4784345626831055,0.3095692098140716,2.870483160018921,3.5971291065216064,1.647465467453003,0.8424946069717407,1.0,1.0,0.6666666865348816,1.0,1.621513605117798,0.0,0.0342875570058822,4.772141456604004,0.0,0.1272096931934356,0.2801403701305389,0.0,0.0,7.0,22.0,1.0,1.0,0.0,0.1502715647220611,-6.4784345626831055
BVJQFSKSXFEDIP-UHFFFAOYSA-N,BVJQFSKSXFEDIP,Cc1ccc(OCCCn2ccnc2)cc1C,geom_drugs,True,batch4,-5.450716495513916,0.3489133715629577,1.9183213710784912,1.3930379152297974,2.3315441608428955,0.8215913772583008,1.0,1.0,0.7647058963775635,0.0,2.273228168487549,0.0,0.0705529823899269,5.202250480651856,0.4872180819511413,0.1922152042388916,0.9357191324234008,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.1199563220143318,-5.450716495513916
BVNNWIRVMLGTIF-UHFFFAOYSA-N,BVNNWIRVMLGTIF,CC(=O)c1cccc(NC(=O)C2CCCC2)c1,geom_drugs,True,batch4,-5.331669807434082,0.317902535200119,3.30263352394104,4.051904201507568,1.8779747486114504,0.8034982085227966,0.9928765296936036,0.8495286703109741,0.5882353186607361,1.0,2.0689127445220947,0.0,0.0,3.305678606033325,0.0,0.0,0.8767344951629639,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.1194858029484748,-5.331669807434082
BVODXXKHVBGLJY-UHFFFAOYSA-N,BVODXXKHVBGLJY,COc1ccc(CN2CCOCC2)cc1OC,geom_drugs,True,batch4,-5.734027862548828,0.3808613717556,1.119996428489685,2.596153974533081,2.823655843734741,0.8217634558677673,1.0,1.0,0.8235294222831726,0.0,2.1621124744415283,0.0,0.1418013274669647,3.2081832885742188,0.5818093419075012,0.1418036967515945,1.0,0.0,0.0,4.0,23.0,3.0,3.0,0.0,0.1900154203176498,-5.734027862548828
BVRXXBNZYYMNMI-UHFFFAOYSA-N,BVRXXBNZYYMNMI,O=C1c2ccccc2C(=O)N1CCn1ccnc1,geom_drugs,True,batch4,-7.498844623565674,0.3658447265625,0.2538533210754394,1.8459851741790767,3.4183363914489746,0.7570465803146362,1.0,1.0,1.0,1.0,1.8333189487457275,0.0,0.0227401908487081,5.6095499992370605,0.135372906923294,0.1941757500171661,0.4648608863353729,0.0,0.0,4.0,22.0,5.0,0.0,0.0,0.1447269022464752,-7.498844623565674
BVWAKSKHKFCYJZ-XNTDXEJSSA-N,BVWAKSKHKFCYJZ,Oc1[nH]c2ccccc2c1/C=N/N1CCCCC1,geom_drugs,True,batch4,-6.036515235900879,0.3079636991024017,3.1359920501708984,2.555955410003662,1.8980302810668943,0.8203871250152588,1.0,0.9014156460762024,0.5555555820465088,1.0,1.6375973224639893,0.0,0.0,4.791486740112305,0.6063151359558105,0.0,0.6473204493522644,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.1051781475543975,-6.036515235900879
BWFJUJNDYYZWQU-NXVVXOECSA-N,BWFJUJNDYYZWQU,CN(C)c1ccc(/C(=N\O)c2ccccc2)cc1,geom_drugs,True,batch4,-5.555498600006104,0.3078327476978302,3.59033751487732,4.072834014892578,1.2875546216964722,0.8357849717140198,1.0,0.9192217588424684,0.6666666865348816,1.0,1.862549424171448,0.0,0.0215356666594743,5.596409320831299,0.0,0.1810099333524704,0.6280253529548645,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.1710068732500076,-5.555498600006104
BWLFBCWJSZVMHT-UHFFFAOYSA-N,BWLFBCWJSZVMHT,CC(=O)Nc1ncc(Cc2cccc(Cl)c2)s1,geom_drugs,True,batch4,-6.203868865966797,0.3241179287433624,1.0246021747589111,2.636993646621704,2.8669915199279785,0.7974193692207336,1.0,1.0,0.8235294222831726,1.0,1.9816136360168457,0.0,0.0,5.21268892288208,0.4554993510246277,0.0,0.6415104866027832,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.2022060304880142,-6.203868865966797
BWPIARFWQZKAIA-UHFFFAOYSA-O,BWPIARFWQZKAIA,C[NH2+]CCCC1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch4,-3.600793600082397,0.3057625293731689,4.845526218414307,5.547167778015137,1.65571391582489,0.9704372882843018,0.9629113078117372,0.8495286703109741,0.449999988079071,0.0,2.258082628250122,0.0,0.1234608739614486,2.874588966369629,0.6405844688415527,0.1267729103565216,1.0,0.0,0.0,2.0,18.0,1.0,1.0,0.0,0.1359671801328659,-3.600793600082397
BWQWUWOYVDXHPK-UHFFFAOYSA-N,BWQWUWOYVDXHPK,O=C1NC(c2ccccn2)Nc2sc3c(c21)CCC3,geom_drugs,True,batch4,-6.793637752532959,0.3037427365779876,1.2476223707199097,2.793154239654541,2.5678646564483643,0.8268387317657471,1.0,1.0,0.8421052694320679,1.0,2.0515780448913574,0.0,0.0,1.9373034238815308,0.9727097749710084,0.0,0.6821916699409485,0.0,0.0,3.0,18.0,4.0,1.0,0.0,0.2370996624231338,-6.793637752532959
BXEDKKZSCYUVDZ-UHFFFAOYSA-N,BXEDKKZSCYUVDZ,N#Cc1ccc(NC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch4,-4.178618907928467,0.3253588080406189,1.7864079475402832,2.866583824157715,2.921644449234009,0.8095770478248596,1.0,0.7676295638084412,0.7222222089767456,0.0,2.3240461349487305,0.0,0.0,3.634438991546631,0.0,0.0,0.0870102047920227,0.0,0.0,4.0,13.0,3.0,2.0,0.0,0.2744577825069427,-4.178618907928467
BYBIZRSWXIIGTB-UHFFFAOYSA-N,BYBIZRSWXIIGTB,CC1(C)C(c2cccs2)=NC(c2ccccc2)N1O,geom_drugs,True,batch4,-5.904280662536621,0.2705606818199157,3.7534196376800537,4.464354038238525,1.4909372329711914,0.8907526731491089,1.0,0.8454599976539612,0.6315789222717285,1.0,1.889359712600708,0.0,0.0,4.619788646697998,0.0,0.0,1.0,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.2534166276454925,-5.904280662536621
BYIUAKQEWUPRQD-UHFFFAOYSA-O,BYIUAKQEWUPRQD,O=C(C[NH+]1CCCCCC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,geom_drugs,True,batch4,-4.792616844177246,0.2689907550811767,3.920390129089356,4.271514415740967,1.1840471029281616,1.2481147050857544,1.0,1.0,0.4285714328289032,0.0,2.3771603107452397,0.0,0.0421624109148979,3.6949751377105713,0.6203507781028748,0.0448255874216556,0.990851104259491,0.0,0.0,10.0,23.0,3.0,1.0,0.0,0.1261985450983047,-4.792616844177246
BYIZBEHMSPRAPK-UHFFFAOYSA-N,BYIZBEHMSPRAPK,CC(NCc1ccccc1O)c1ccccc1,geom_drugs,True,batch4,-5.8437180519104,0.3576336801052093,2.9844565391540527,3.919713258743286,2.0008904933929443,0.8063369393348694,1.0,0.8454599976539612,0.6470588445663452,1.0,2.07888412475586,0.0,0.0888532251119613,4.47708797454834,0.3362400829792022,0.1335831433534622,0.5810608863830566,0.0,0.0,5.0,16.0,2.0,2.0,0.0,0.141122281551361,-5.8437180519104
BYJRXALHLIXPDV-UHFFFAOYSA-N,BYJRXALHLIXPDV,O=C(Nc1nc2ccccc2[nH]1)C1CCCC1,geom_drugs,True,batch4,-6.380235195159912,0.3535541296005249,1.4011390209197998,1.2291560173034668,2.5767979621887207,0.7595985531806946,1.0,1.0,0.8823529481887817,1.0,1.9562251567840576,0.0,0.0,1.5694137811660769,0.5343219637870789,0.0,0.796643078327179,0.0,0.0,2.0,20.0,4.0,2.0,0.0,0.1900116354227066,-6.380235195159912
BYRMZCYXWCHGGB-UHFFFAOYSA-N,BYRMZCYXWCHGGB,CN1C(=O)NC(c2cccc(F)c2)C2=C1CC(C)(C)CC2=O,geom_drugs,True,batch4,-5.574168205261231,0.2203069031238556,4.415581703186035,5.3698811531066895,1.8980604410171509,0.985232949256897,0.8878865242004395,0.7704821825027466,0.5,1.0,1.897873878479004,0.0,0.002095476957038,6.220125675201416,0.2691670358181,0.0409854799509048,0.1465105563402176,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1582727283239364,-5.574168205261231
BYSSHJACTSXIPT-UHFFFAOYSA-N,BYSSHJACTSXIPT,CC(=O)N1CCC(Nc2ccc(C)cc2)CC1,geom_drugs,True,batch4,-5.965133666992188,0.3075321316719055,2.0314881801605225,3.357338190078736,2.2608556747436523,0.836788535118103,1.0,1.0,0.8235294222831726,0.0,2.327168226242065,0.0,0.0,5.657503604888916,0.4061105251312256,0.0,0.2905861735343933,0.0,0.0,4.0,26.0,2.0,2.0,0.0,0.133182480931282,-5.965133666992188
BYUAWKXUYPHXSR-UHFFFAOYSA-N,BYUAWKXUYPHXSR,CN(C)CCC1c2ccc(Cl)cc2CCc2cccnc21,geom_drugs,True,batch4,-3.7611491680145264,0.2642648220062256,4.738198757171631,4.875625133514404,0.960247039794922,1.0207598209381104,0.9410364627838136,0.8535974025726318,0.380952388048172,0.0,2.308500289916992,0.0,0.0557631589472293,2.286391496658325,0.0,0.1374047100543975,1.0,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.1305346339941024,-3.7611491680145264
BYUGASXXRJUKQZ-UHFFFAOYSA-N,BYUGASXXRJUKQZ,Cc1cc(O)c(C2(C(F)(F)F)NCCNC2=O)cc1C,geom_drugs,True,batch4,-5.778235912322998,0.2487709820270538,4.112009525299072,3.3418781757354736,1.7972749471664429,0.8625949621200562,0.8535504341125488,0.7976417541503906,0.449999988079071,1.0,1.705275297164917,0.0,0.0048405602574348,4.929535388946533,0.6451852321624756,0.0102251823991537,0.7544594407081604,0.0,0.0,3.0,15.0,1.0,1.0,0.0056666666641831,0.2113078087568283,-5.778235912322998
BYUNFCURENSSJR-UHFFFAOYSA-N,BYUNFCURENSSJR,CC(C)CN=CC1=C(O)c2ccccc2C1=O,geom_drugs,True,batch4,-6.796591758728027,0.345136433839798,0.3099576234817505,1.538050889968872,3.1419501304626465,0.7828530669212341,1.0,1.0,0.9411764740943908,0.0,2.316001892089844,0.0,0.0,1.5668342113494873,0.4854902327060699,0.0,0.7193431258201599,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.1275146603584289,-6.796591758728027
BYWBTFMAPMSBSB-XNTDXEJSSA-N,BYWBTFMAPMSBSB,Cc1cccc(N/N=C/c2ccccc2O)c1,geom_drugs,True,batch4,-5.526910305023193,0.3451730906963348,2.36414647102356,3.7660763263702393,2.1625523567199707,0.7700645327568054,1.0,0.8195165395736694,0.7058823704719543,1.0,1.8965084552764893,0.0,0.0,3.402022361755371,0.0,0.0,0.548799991607666,0.0,0.0,3.0,14.0,3.0,1.0,0.0,0.1367665380239486,-5.526910305023193
BYXMESOVSKFXEB-UHFFFAOYSA-N,BYXMESOVSKFXEB,O=C(Nc1ccncc1)OCc1ccccc1,geom_drugs,True,batch4,-5.413914203643799,0.3940219283103943,1.694846272468567,3.0427567958831787,2.415024757385254,0.7459784746170044,1.0,0.94516521692276,0.7647058963775635,0.0,2.144362211227417,0.0,0.0432541035115718,3.508873462677002,0.3497917950153351,0.0442981459200382,0.8016505837440491,0.0,0.0,8.0,18.0,3.0,1.0,0.0,0.1915695518255233,-5.413914203643799
BZBZBSXAXNNPJM-UHFFFAOYSA-N,BZBZBSXAXNNPJM,NC(=O)c1cc(N2C(=O)C=CC2=O)ccc1Cl,geom_drugs,True,batch4,-7.821213245391846,0.3952973783016205,2.3287394046783447,3.7095093727111816,2.231941938400269,0.7066953182220459,1.0,0.9410965442657472,0.8235294222831726,1.0,1.898892998695373,0.0,0.0,2.698959827423096,0.0,0.0,0.765068769454956,0.0,0.0,1.0,16.0,3.0,1.0,0.2046999931335449,0.1261265575885772,-7.821213245391846
BZJNPVSQQOQVRV-UHFFFAOYSA-N,BZJNPVSQQOQVRV,CN(C)C(=O)NC1CCCCCCCCCCC1,geom_drugs,True,batch4,-4.682685852050781,0.2645240724086761,3.479495048522949,4.237199306488037,1.8294696807861328,0.9974766969680786,1.0,0.927359104156494,0.6111111044883728,0.0,2.2666287422180176,0.0,0.0189993288367986,2.4921975135803223,0.0,0.0430687181651592,0.2444710582494735,0.0,0.0,7.0,21.0,3.0,1.0,0.0,0.1420514583587646,-4.682685852050781
BZOWMPLHODVTOA-UHFFFAOYSA-N,BZOWMPLHODVTOA,c1ccc(C2(CNc3ccccn3)CCCC2)cc1,geom_drugs,True,batch4,-5.353368282318115,0.3056538105010986,0.650837779045105,1.2598587274551392,2.944406509399414,0.9074121713638306,1.0,1.0,0.9473684430122375,0.0,2.382034540176392,0.0,0.0692528039216995,1.5906054973602295,0.7863311767578125,0.1323303133249282,0.8533536195755005,1.0,0.9657699465751648,14.0,30.0,2.0,0.0,0.0,0.2530611753463745,-5.353368282318115
BZPYUEOIDSBGRQ-UHFFFAOYSA-N,BZPYUEOIDSBGRQ,CCn1c(=N)n(CC(=O)OC)c2ccccc21,geom_drugs,True,batch4,-5.03922700881958,0.3155567944049835,3.885565757751465,3.2434844970703125,2.0314643383026123,0.776888906955719,0.8467174172401428,0.4985260963439941,0.5882353186607361,1.0,1.9884600639343264,0.0,0.031322494149208,1.9975506067276,0.5634433627128601,0.0449615456163883,1.0,0.0,0.0,4.0,10.0,5.0,1.0,0.0001666666648816,0.1911032348871231,-5.03922700881958
BZTGVBSTOUKXCI-UHFFFAOYSA-N,BZTGVBSTOUKXCI,CC1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch4,-7.1934075355529785,0.2335521429777145,2.6731860637664795,3.3575663566589355,1.6697031259536743,1.0258924961090088,1.0,1.0,0.761904776096344,2.0,1.9970084428787231,0.0,0.0,4.35559606552124,0.6097245216369629,0.0,1.0,0.0,0.0,7.0,29.0,2.0,2.0,0.0,0.2755371034145355,-7.1934075355529785
CADCLDJXCRAWCX-UHFFFAOYSA-N,CADCLDJXCRAWCX,CCOc1ccccc1N1CN(CC)CNC1=S,geom_drugs,True,batch4,-6.338235378265381,0.2828874289989471,1.4926676750183103,0.6787230968475342,2.269099473953247,0.8850179314613342,1.0,1.0,0.9444444179534912,0.0,2.130255699157715,0.0,0.0,1.9529268741607664,0.4897834062576294,0.0,0.290827214717865,0.0,0.0,16.0,25.0,4.0,3.0,0.0,0.1734317243099212,-6.338235378265381
CAORPIIVSBDHJR-UHFFFAOYSA-N,CAORPIIVSBDHJR,CC12CS(=O)(=O)CC1SC(=S)N2Cc1ccccc1,geom_drugs,True,batch4,-4.365511894226074,0.2167664766311645,4.806757926940918,4.996756553649902,1.3637638092041016,0.9204301238059998,0.7853756546974182,0.7238799929618835,0.4210526347160339,0.0,2.308866262435913,0.0,0.0,7.396848678588867,0.4053450524806976,0.0,0.4721142649650574,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.2985816895961761,-4.365511894226074
CARHCYQDLWEMCI-UHFFFAOYSA-N,CARHCYQDLWEMCI,Cc1cc(C(=O)NC2=NCCS2)c2ccccc2n1,geom_drugs,True,batch4,-4.635346412658691,0.2692978084087372,3.712329864501953,4.051840305328369,1.4545328617095947,0.8442437052726746,0.8646905422210693,0.5722878575325012,0.5263158082962036,0.0,2.3716061115264893,0.0,0.0,3.910616874694824,0.2740586102008819,0.0,0.2468655258417129,0.0,0.0,5.0,11.0,3.0,1.0,0.0,0.0826107785105705,-4.635346412658691
CBAVVGJSZXNBBB-UHFFFAOYSA-O,CBAVVGJSZXNBBB,Cc1cc(C)cc(NC(=O)C[n+]2ccccc2)c1,geom_drugs,True,batch4,-5.814667701721191,0.3031747937202453,1.108616590499878,1.437178611755371,2.982615232467652,0.8441576957702637,1.0,1.0,0.8333333134651184,0.0,2.2693591117858887,0.0,0.0,2.5338222980499268,0.0,0.0,0.789574384689331,0.0,0.0,2.0,20.0,3.0,1.0,0.0,0.1774588674306869,-5.814667701721191
CBCIMWFPDQDFMB-UHFFFAOYSA-N,CBCIMWFPDQDFMB,CN(c1ccccc1)S(=O)(=O)c1cccc(Cl)c1Cl,geom_drugs,True,batch4,-4.043891429901123,0.2794546782970428,0.326060950756073,2.008309841156006,3.1766433715820312,0.8935914039611816,1.0,1.0,0.9473684430122375,0.0,2.329488754272461,0.0,0.0,2.749142646789551,0.0,0.0,0.7099577784538269,0.0,0.0,6.0,23.0,3.0,0.0,0.0,0.302401602268219,-4.043891429901123
CBCLIHJNAKLTOA-UHFFFAOYSA-N,CBCLIHJNAKLTOA,CNC(=O)c1ccc(-c2ccc(OC)cc2)s1,geom_drugs,True,batch4,-6.142664909362793,0.3314367830753326,1.5600041151046753,1.534260392189026,2.532606601715088,0.7876702547073364,1.0,1.0,0.8235294222831726,1.0,2.0599560737609863,0.0,0.0,4.725810050964356,0.6620677709579468,0.0,0.3874041140079498,0.0,0.0,4.0,18.0,1.0,2.0,0.0,0.1205304414033889,-6.142664909362793
CBEQULMOCCWAQT-WOJGMQOQSA-O,CBEQULMOCCWAQT,Cc1ccc(/C(=C\C[NH+]2CCCC2)c2ccccn2)cc1,geom_drugs,True,batch4,-4.912279605865479,0.2726954519748688,3.870613813400269,4.345563888549805,1.4094820022583008,1.01751971244812,0.9547739028930664,0.8932783007621765,0.523809552192688,1.0,2.006269216537476,0.0,0.0885472819209098,4.689687728881836,0.6030159592628479,0.1542121022939682,1.0,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1550719290971756,-4.912279605865479
CBMYJHIOYJEBSB-UHFFFAOYSA-N,CBMYJHIOYJEBSB,CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2O,geom_drugs,True,batch4,-6.520718574523926,0.2510296404361725,1.690987229347229,1.3215256929397583,2.5190184116363525,1.0869390964508057,1.0,1.0,0.9047619104385376,0.0,2.152945041656494,0.0,0.0,3.610311269760132,0.925214409828186,0.0,1.0,1.0,0.9964449405670166,14.0,38.0,2.0,1.0,0.0,0.3964806199073791,-6.520718574523926
CBSIEDJQUZNDOY-UHFFFAOYSA-N,CBSIEDJQUZNDOY,NC(=O)c1cccnc1Oc1ccc(Cl)cc1,geom_drugs,True,batch4,-6.1121697425842285,0.3714903891086578,1.5533547401428225,2.9257354736328125,2.768022060394287,0.73737633228302,1.0,1.0,0.9411764740943908,1.0,1.7645580768585205,0.0,0.0,1.746291995048523,0.6223344802856445,0.0,0.5540135502815247,0.0,0.0,6.0,16.0,4.0,1.0,0.0868333354592323,0.3012689352035522,-6.1121697425842285
CBYUOCRHQUTHHO-UHFFFAOYSA-N,CBYUOCRHQUTHHO,Cc1cccc(NC(=O)Nc2ccncc2)c1,geom_drugs,True,batch4,-5.4234795570373535,0.3726203143596649,3.0677177906036377,4.045165061950684,2.3937323093414307,0.7567312121391296,1.0,0.7716982960700989,0.6470588445663452,0.0,2.1289987564086914,0.0,0.015009181573987,4.346822738647461,0.2322420924901962,0.0417045354843139,0.4075317680835724,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1358881443738937,-5.4234795570373535
CBYVLYPUADKSDZ-UHFFFAOYSA-O,CBYVLYPUADKSDZ,C[NH+]1CCC(Oc2ccccc2Sc2ccccc2)CC1,geom_drugs,True,batch4,-5.502813339233398,0.2560037076473236,2.776029348373413,3.494741201400757,1.5369285345077517,1.0312258005142212,1.0,1.0,0.7142857313156128,0.0,2.2106499671936035,0.0,0.0062103639356791,6.71345329284668,0.5639214515686035,0.1359527856111526,1.0,0.0,0.0,6.0,22.0,1.0,2.0,0.0,0.3718518316745758,-5.502813339233398
CCAHMSNAFCNUPX-UHFFFAOYSA-N,CCAHMSNAFCNUPX,CC1(C)CC(=O)C=C(NCc2ccccc2)C1,geom_drugs,True,batch4,-6.266993045806885,0.2892308533191681,2.943199634552002,2.325963497161865,2.435180425643921,0.8340071439743042,1.0,1.0,0.7058823704719543,2.0,1.6857789754867554,0.0,0.0,3.947266101837158,0.9194509983062744,0.0,1.0,1.0,0.7745822072029114,10.0,19.0,1.0,2.0,0.0,0.1638391017913818,-6.266993045806885
CCDQWKGFAZYRLI-UHFFFAOYSA-N,CCDQWKGFAZYRLI,Cc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)CCl,geom_drugs,True,batch4,-6.601020812988281,0.2606740891933441,3.6013994216918945,3.086716413497925,1.3735369443893433,0.8904659748077393,1.0,1.0,0.6315789222717285,2.0,1.943699598312378,0.0,0.0,6.712830066680908,0.440676599740982,0.0,0.3075894117355346,0.0,0.0,4.0,19.0,1.0,2.0,0.0,0.1534466743469238,-6.601020812988281
CCERKVUKEIGSPP-UHFFFAOYSA-N,CCERKVUKEIGSPP,CCCn1cc2c3c(cccc31)C1CC(C)CN(C)C1C2,geom_drugs,True,batch4,-3.7684290409088135,0.1999218910932541,5.604700565338135,5.466314792633057,0.2410197854042053,1.0305949449539185,0.7853756546974182,0.7238799929618835,0.380952388048172,0.0,2.350958824157715,0.0,0.0007331999368034,7.7369489669799805,0.565091609954834,0.1259191185235977,0.4711492359638214,0.0,0.0,5.0,13.0,1.0,2.0,0.0,0.2157116383314132,-3.7684290409088135
CCFPTESXTWVKDO-UHFFFAOYSA-N,CCFPTESXTWVKDO,O=S(=O)(c1ccccc1)N1CCN2CCCC2C1,geom_drugs,True,batch4,-6.426963806152344,0.3447920382022857,0.5730108022689819,1.5146533250808716,3.0738322734832764,0.8584086298942566,1.0,1.0,1.0,0.0,2.3317975997924805,0.0,0.1098693460226059,2.50685453414917,0.9097658395767212,0.1238913014531135,1.0,1.0,0.4122408032417297,8.0,24.0,4.0,1.0,0.0,0.1700395047664642,-6.426963806152344
CCGJOMGWGAAKFE-UHFFFAOYSA-N,CCGJOMGWGAAKFE,CCN1CCN(C(=S)c2ccc(O)cc2)CC1,geom_drugs,True,batch4,-4.287657737731934,0.2645170390605926,4.130701541900635,2.991767168045044,0.4455525577068329,0.8466236591339111,0.85101318359375,0.6201061010360718,0.5882353186607361,0.0,2.215033054351806,0.0,0.0,3.096830129623413,0.0,0.0,0.2730744183063507,0.0,0.0,6.0,11.0,2.0,2.0,0.0,0.0657614096999168,-4.287657737731934
CCGUFCDCFKJZIC-UHFFFAOYSA-N,CCGUFCDCFKJZIC,Cc1ccccc1NC(=O)c1csc2c1CCCC2,geom_drugs,True,batch4,-5.757904052734375,0.278058260679245,2.460587501525879,3.89946174621582,2.389056921005249,0.8972903490066528,1.0,1.0,0.7368420958518982,0.0,2.1927595138549805,0.0,0.0,3.455941200256348,0.0,0.0,0.7243123054504395,0.0,0.0,4.0,21.0,2.0,0.0,0.0,0.1322458833456039,-5.757904052734375
CCKVKDWMBPBQII-UHFFFAOYSA-N,CCKVKDWMBPBQII,COC1CCCCC1Nc1ccc(C)c(C)c1,geom_drugs,True,batch4,-5.995790481567383,0.2769757509231567,2.6427972316741943,3.3927557468414307,1.6229912042617798,0.8756129145622253,1.0,1.0,0.6470588445663452,1.0,1.8376508951187132,0.0,0.0,2.2238948345184326,0.8108155727386475,0.0,1.0,0.0,0.0,6.0,22.0,1.0,2.0,0.0,0.2087921947240829,-5.995790481567383
CCOXHNGTYCBMOG-UHFFFAOYSA-N,CCOXHNGTYCBMOG,O=C(Nc1cccc2c1CCCC2)c1ccccc1Br,geom_drugs,True,batch4,-5.337562084197998,0.2659757435321808,3.218156576156616,4.2148613929748535,2.125079870223999,0.9372329711914062,1.0,0.9484381675720216,0.6000000238418579,0.0,2.2591497898101807,0.0,0.0,3.5105249881744385,0.3501748740673065,0.0,0.4470076560974121,0.0,0.0,4.0,17.0,2.0,0.0,0.0,0.152800977230072,-5.337562084197998
CCPFTNOMVTWKGW-UHFFFAOYSA-N,CCPFTNOMVTWKGW,CC[N+]1(CC)CC2=Cc3c(ccc4ccccc34)CC2C1,geom_drugs,True,batch4,-6.95647668838501,0.2543152868747711,2.4259185791015625,3.841294288635254,2.302706956863404,1.015483856201172,1.0,1.0,0.761904776096344,0.0,2.221750020980835,0.0,0.0,2.8537755012512207,0.0,0.0,0.3997152745723724,0.0,0.0,8.0,34.0,1.0,1.0,0.0,0.1813318729400634,-6.95647668838501
CCPOCBAXQTWAJV-UHFFFAOYSA-N,CCPOCBAXQTWAJV,Cc1cccc(NC2=CC(=O)CC(C)(C)C2)c1C,geom_drugs,True,batch4,-6.5439863204956055,0.2699202299118042,2.8576366901397705,3.8962903022766113,2.213447093963623,0.8923870921134949,1.0,0.9970521926879884,0.6111111044883728,1.0,1.6678372621536257,0.0,0.0,3.5033411979675293,0.8006253838539124,0.0,1.0,0.0,0.0,8.0,20.0,1.0,2.0,0.0,0.1470933407545089,-6.5439863204956055
CCROLCXCZVRRLJ-UHFFFAOYSA-N,CCROLCXCZVRRLJ,COc1cccc(N2CCc3c(C)nc4ccc(Cl)cc4c32)c1,geom_drugs,True,batch4,-5.204218864440918,0.25324547290802,4.062027931213379,4.822640895843506,2.0007312297821045,1.0307096242904663,1.0,0.9232904314994812,0.47826087474823,0.0,2.263829231262207,0.0,1.0120606930286158e-05,9.183550834655762,0.0,0.1561293452978134,0.3470820188522339,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.2199403047561645,-5.204218864440918
CCTIAMURGIXPRT-UHFFFAOYSA-N,CCTIAMURGIXPRT,Cc1cc(Cl)ccc1NC(=S)NCc1cccs1,geom_drugs,True,batch4,-5.855134010314941,0.2715343534946441,1.177551031112671,1.480602502822876,2.8402950763702397,0.8883154392242432,1.0,1.0,0.8333333134651184,1.0,1.9507286548614504,0.0,0.0,0.7795525193214417,0.9100571274757384,0.0,1.0,1.0,0.7411407828330994,10.0,20.0,2.0,2.0,0.0,0.2022569626569748,-5.855134010314941
CDJXMBZQPMGPNN-UHFFFAOYSA-N,CDJXMBZQPMGPNN,Cc1nnc(N2CCc3ccccc3C2)[nH]c1=O,geom_drugs,True,batch4,-6.8916916847229,0.3313930630683899,3.691347360610962,4.628030300140381,1.7399311065673828,0.7877275943756104,1.0,0.9970521926879884,0.6666666865348816,1.0,1.7466363906860352,0.0,0.0,7.344789981842041,0.2152112424373626,0.0,0.4846497774124145,0.0,0.0,6.0,20.0,2.0,1.0,0.0125333331525325,0.1807583719491958,-6.8916916847229
CDRQAUBCVZVLOJ-UHFFFAOYSA-N,CDRQAUBCVZVLOJ,O=C(CN1CCCCC1)c1c[nH]c2ccccc12,geom_drugs,True,batch4,-5.965982437133789,0.3252280950546264,0.2916050255298614,1.4799726009368896,3.2296335697174072,0.8398566246032715,1.0,1.0,0.9444444179534912,1.0,1.7519811391830444,0.0,0.0656345561146736,1.570645451545715,0.9516605734825134,0.1274598389863968,1.0,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.1093096584081649,-5.965982437133789
CDSIYUDAPKGJHN-UHFFFAOYSA-N,CDSIYUDAPKGJHN,CC1Cc2ccccc2N1S(=O)(=O)c1cnc[nH]1,geom_drugs,True,batch4,-4.434569358825684,0.332999438047409,0.9933027625083924,1.379949688911438,3.141069173812866,0.798939049243927,1.0,0.9970521926879884,0.8888888955116272,0.0,2.2627511024475098,0.0,0.0,2.379459857940674,0.9456509351730348,0.0,0.776377260684967,0.0,0.0,8.0,20.0,5.0,0.0,0.101000003516674,0.0823650658130645,-4.434569358825684
CDTRHNXTYFNMBG-UHFFFAOYSA-N,CDTRHNXTYFNMBG,Cc1cc2c(cc1C)CSC(c1ccccc1O)SC2,geom_drugs,True,batch4,-7.390800952911377,0.2478197813034057,0.1087081730365753,1.781054139137268,3.39520525932312,0.9819355010986328,1.0,1.0,0.800000011920929,1.0,1.8437391519546509,0.0,0.0,3.5866353511810303,0.4927189648151397,0.0,0.2537502348423004,0.0,0.0,2.0,21.0,1.0,1.0,0.0,0.2761022448539734,-7.390800952911377
CDWQWPCILULKQO-UHFFFAOYSA-N,CDWQWPCILULKQO,O=C(NC(=S)N1CCOCC1)c1ccc(F)cc1,geom_drugs,True,batch4,-4.599496364593506,0.2732374370098114,3.548889398574829,4.740115165710449,2.87188982963562,0.8126451373100281,0.8400682806968689,0.6967204213142395,0.5555555820465088,1.0,2.0805630683898926,0.0,0.0,3.997629642486572,0.0,0.0,0.3176321685314178,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.2040818035602569,-4.599496364593506
CEQZJOZJNHBYQR-UHFFFAOYSA-N,CEQZJOZJNHBYQR,COc1ccccc1NC(=S)NC(=O)C1CC1,geom_drugs,True,batch4,-4.635274410247803,0.2923510670661926,4.121960639953613,3.438419342041016,0.728867769241333,0.7981361746788025,0.9150460958480836,0.7457547783851624,0.5882353186607361,2.0,2.0114169120788574,0.0,0.0,6.390913486480713,0.5025865435600281,0.0,0.1368511170148849,0.0,0.0,6.0,14.0,2.0,3.0,0.0,0.1524780839681625,-4.635274410247803
CFCGUCORRSEWOX-UHFFFAOYSA-N,CFCGUCORRSEWOX,CCn1ccnc1C(O)c1cccc(OC)c1,geom_drugs,True,batch4,-6.957327365875244,0.3754879534244537,1.81592071056366,3.2117598056793213,2.408090114593506,0.7909964323043823,1.0,1.0,0.8823529481887817,1.0,1.6278947591781616,0.0,0.1034997627139091,4.706377506256104,0.5462396144866943,0.1825205087661743,1.0,0.0,0.0,4.0,23.0,4.0,1.0,0.0,0.1447366923093795,-6.957327365875244
CFVDATSREJFCFC-UHFFFAOYSA-N,CFVDATSREJFCFC,CC1=CC(C)(C)N2C(=O)C3(NCCc4c3[nH]c3ccccc43)c3cccc1c32,geom_drugs,True,batch4,-5.474189281463623,0.235214814543724,4.953703880310059,4.425606727600098,0.6108759641647339,1.2234551906585691,0.9807174205780028,0.8932783007621765,0.3928571343421936,1.0,1.651455283164978,0.0,0.0,4.901397705078125,0.6247897744178772,0.0,1.0,0.0,0.0,7.0,16.0,1.0,2.0,0.0,0.1376940160989761,-5.474189281463623
CFWHYNBMCNTBNR-UHFFFAOYSA-N,CFWHYNBMCNTBNR,CC1SCC(NC(=O)c2ccccc2Cl)CS1,geom_drugs,True,batch4,-5.947970390319824,0.2939760088920593,0.9171397089958192,2.361924171447754,3.0152878761291504,0.8610752820968628,1.0,1.0,0.8823529481887817,0.0,2.304331064224243,0.0,0.0,2.043864727020264,0.0,0.0,0.654853880405426,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1901643127202987,-5.947970390319824
CFXVEXHKXDYTSV-UHFFFAOYSA-N,CFXVEXHKXDYTSV,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1F,geom_drugs,True,batch4,-7.061701774597168,0.279091864824295,2.772556781768799,2.195939064025879,2.058558702468872,0.8514121770858765,1.0,0.9698926210403442,0.6666666865348816,2.0,1.825056076049805,0.0,0.0,5.697184085845947,0.1232457906007766,0.0,0.647884726524353,0.0,0.0,5.0,18.0,1.0,2.0,0.0,0.1423084586858749,-7.061701774597168
CGGYUGWWDDBGSD-UHFFFAOYSA-N,CGGYUGWWDDBGSD,CC(NC(=O)c1ccc(Br)s1)c1ccncc1,geom_drugs,True,batch4,-5.254968166351318,0.3223499357700348,1.4953384399414062,2.9857337474823,2.966601610183716,0.8139067888259888,1.0,0.9711086750030518,0.8235294222831726,0.0,2.154962062835694,0.0,0.0,3.720933437347412,0.2588813006877899,0.0,0.5249319672584534,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1732589900493621,-5.254968166351318
CGHXCBAQQRNWJI-OQLLNIDSSA-N,CGHXCBAQQRNWJI,Cc1cc(C)n(/N=C/c2ccccc2O)c(=O)c1,geom_drugs,True,batch4,-7.026020050048828,0.321260929107666,1.222830891609192,2.6014890670776367,2.817644596099853,0.8013190031051636,1.0,1.0,0.8333333134651184,1.0,1.9649072885513303,0.0,0.0,5.5337677001953125,0.1271854192018509,0.0,0.3157029151916504,0.0,0.0,4.0,20.0,4.0,1.0,0.0,0.1664502024650573,-7.026020050048828
CGUDJXDALLLTIR-UHFFFAOYSA-N,CGUDJXDALLLTIR,OC1C2CN3CCN(C2)CC1(Cc1ccccc1)C3,geom_drugs,True,batch4,-7.273551940917969,0.3017217516899109,2.692286491394043,3.8093416690826416,2.1344497203826904,0.9031111001968384,1.0,1.0,0.7894737124443054,1.0,1.660329818725586,0.0,0.0794668495655059,4.638055324554443,0.4753296971321106,0.1332651227712631,1.0,0.0,0.0,7.0,23.0,2.0,2.0,0.0,0.2587819993495941,-7.273551940917969
CHAJWWILXLJMEO-UHFFFAOYSA-O,CHAJWWILXLJMEO,Cc1cccc(C)c1OCC[NH+]1CCOCC1,geom_drugs,True,batch4,-4.383719444274902,0.3112823963165283,2.777868270874023,3.270139217376709,1.6574937105178833,0.8608458638191223,1.0,1.0,0.7058823704719543,0.0,2.2671959400177,0.0,0.0381982810795307,4.715619087219238,0.3426836133003235,0.0678341463208198,1.0,0.0,0.0,12.0,23.0,2.0,3.0,0.0,0.1396489441394806,-4.383719444274902
CHNXZKVNWQUJIB-UHFFFAOYSA-N,CHNXZKVNWQUJIB,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,geom_drugs,True,batch4,-6.508933067321777,0.2504130899906158,2.0352909564971924,1.3304855823516846,2.1086461544036865,1.127455234527588,1.0,1.0,0.739130437374115,0.0,2.247794389724731,0.0,0.0,2.7635538578033447,0.6934812664985657,0.0,1.0,0.0,0.0,13.0,31.0,1.0,1.0,0.0,0.1728956401348114,-6.508933067321777
CIKBLPYUSUJOHB-UHFFFAOYSA-N,CIKBLPYUSUJOHB,COc1cc(O)cc(O)c1C(=O)c1ccccc1,geom_drugs,True,batch4,-5.663944244384766,0.342378169298172,2.970355987548828,3.325034141540528,1.5396772623062134,0.7735913991928101,1.0,0.9670400023460388,0.7222222089767456,1.0,1.7816789150238037,0.0,0.0,5.152769088745117,0.1139426082372665,0.0,0.3971275985240936,0.0,0.0,3.0,17.0,2.0,3.0,0.0563333332538604,0.2326582819223404,-5.663944244384766
CIKXGJGVGPQGLG-UHFFFAOYSA-N,CIKXGJGVGPQGLG,O=C1NC2(CCCCC2)N=C1c1ccc(Br)cc1,geom_drugs,True,batch4,-6.741613388061523,0.2992650866508484,0.2138666212558746,1.920941472053528,3.222705125808716,0.8510967493057251,1.0,1.0,0.9444444179534912,0.0,2.155210494995117,0.0,0.0,2.8710877895355225,0.645719051361084,0.0,0.6275883913040161,0.0,0.0,8.0,25.0,3.0,1.0,0.0,0.1894981563091278,-6.741613388061523
CIWAQKMRYNKWFA-ZDUSSCGKSA-N,CIWAQKMRYNKWFA,CN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O,geom_drugs,True,batch4,-7.521895885467529,0.2970286607742309,2.4973254203796387,3.821921586990357,2.342883348464966,0.8552258014678955,1.0,1.0,0.800000011920929,0.0,2.2682576179504395,0.0,0.0,1.8840161561965945,0.3601674437522888,0.0,0.8283668160438538,0.0,0.0,5.0,21.0,5.0,3.0,0.0,0.3201681673526764,-7.521895885467529
CIWCIDRTACZSAZ-UHFFFAOYSA-N,CIWCIDRTACZSAZ,O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2ccccc21,geom_drugs,True,batch4,-6.495253562927246,0.2771205008029938,0.9546592831611632,1.0456377267837524,2.8822038173675537,0.8550537824630737,1.0,1.0,0.8500000238418579,2.0,2.050060987472534,0.0,0.0,1.3690099716186523,0.6597830057144165,0.0,1.0,1.0,0.7204337120056152,8.0,19.0,3.0,1.0,0.0,0.2713081240653991,-6.495253562927246
CJDFBUZPJNPXSC-UHFFFAOYSA-N,CJDFBUZPJNPXSC,CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch4,-5.724257469177246,0.3272801339626312,0.2827825844287872,1.534408688545227,3.266127109527588,0.8284157514572144,1.0,1.0,0.9411764740943908,0.0,2.2920048236846924,0.0,0.0323251597583293,4.943223476409912,0.0,0.1381997615098953,0.7640540599822998,0.0,0.0,6.0,23.0,4.0,1.0,0.0,0.2049435079097747,-5.724257469177246
CJMDHOWSESNBQI-UHFFFAOYSA-N,CJMDHOWSESNBQI,CCc1ccccc1NC(=O)N1CCc2ccccc21,geom_drugs,True,batch4,-6.037363529205322,0.2907354533672333,2.308223962783813,3.6907918453216553,2.225720167160034,0.9119426608085632,1.0,1.0,0.699999988079071,0.0,2.2509775161743164,0.0,0.0393907576799392,3.638688564300537,0.327289342880249,0.0413322523236274,0.6084911823272705,0.0,0.0,10.0,20.0,3.0,1.0,0.0,0.1782089173793792,-6.037363529205322
CJRGZCNTIHIPSI-UHFFFAOYSA-N,CJRGZCNTIHIPSI,CC(C)C(C)NCc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,-5.549361228942871,0.3274350762367248,0.9302032589912416,1.4530324935913086,3.105171203613281,0.8223655819892883,1.0,1.0,0.8823529481887817,0.0,2.268284797668457,0.0,0.0239590778946876,1.0205215215682983,0.815223217010498,0.0785612761974334,1.0,1.0,0.637373149394989,9.0,23.0,1.0,1.0,0.0,0.1364667862653732,-5.549361228942871
CKASNEFFHUIZEG-AEGPPILISA-N,CKASNEFFHUIZEG,CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO,geom_drugs,True,batch4,-3.3290023803710938,0.1069911122322082,6.479038238525391,5.248908519744873,-1.369909167289734,0.9127455353736876,0.3769460916519165,0.3769460916519165,0.1666666716337204,1.0,1.9448634386062624,0.0,0.0,3.982466459274292,0.843072235584259,0.0,1.0,1.0,0.6152603030204773,5.0,9.0,0.0,1.0,0.0,0.4295763671398163,-3.3290023803710938
CKDDTLQMQITAEC-UHFFFAOYSA-N,CKDDTLQMQITAEC,O=C(NC12CC3CC(CC(C3)C1)C2)c1c(Cl)cccc1Cl,geom_drugs,True,batch4,-6.224306106567383,0.2453012764453888,3.2502901554107666,3.369175434112549,1.082838773727417,1.0041863918304443,1.0,1.0,0.6190476417541504,1.0,1.827205777168274,0.0,0.0,4.357827186584473,0.4181208610534668,0.0,0.2653014063835144,0.0,0.0,8.0,26.0,2.0,1.0,0.0,0.1313699632883072,-6.224306106567383
CKHAGPNVQVDKKB-UHFFFAOYSA-N,CKHAGPNVQVDKKB,O=C1NC2(CCCCC2)C(=O)N1c1cccc(Cl)c1,geom_drugs,True,batch4,-7.1874823570251465,0.3003056943416595,0.4149166047573089,1.6847164630889893,3.3021504878997803,0.8611899614334106,1.0,1.0,1.0,0.0,2.242134094238281,0.0,0.0141959972679615,1.907335996627808,0.2491188794374466,0.0431141965091228,0.6905143857002258,0.0,0.0,5.0,26.0,4.0,0.0,0.0,0.1389274597167968,-7.1874823570251465
CKUSWORHPFXRBR-RIYZIHGNSA-N,CKUSWORHPFXRBR,C#CCOc1c(Br)cc(/C=N/O)cc1OCC,geom_drugs,True,batch4,-1.3349205255508425,0.2679859101772308,4.631381988525391,5.395970344543457,1.633160948753357,0.81370609998703,0.5899869799613953,0.4466391503810882,0.4117647111415863,0.0,2.3099961280822754,0.0,0.1066690981388092,2.1020028591156006,0.893018901348114,0.1441898643970489,1.0,0.0,0.0,0.0,8.0,2.0,1.0,0.0,0.1296366155147552,-1.3349205255508425
CKVPWZVMKSZFGL-UHFFFAOYSA-N,CKVPWZVMKSZFGL,Cc1cc(C)c(C#N)c(Oc2ccc(O)cc2)n1,geom_drugs,True,batch4,-4.45647668838501,0.2957968115806579,3.7447354793548575,4.394123554229736,1.7828820943832395,0.7883010506629944,0.8193626403808594,0.6201061010360718,0.5555555820465088,0.0,2.205352067947388,0.0,0.0,2.990104913711548,0.1409330517053604,0.0,0.4018835723400116,0.0,0.0,4.0,11.0,3.0,2.0,0.0767500028014183,0.1108093559741973,-4.45647668838501
CKWBWCDZZQQHDJ-UHFFFAOYSA-N,CKWBWCDZZQQHDJ,O=C(NC1CCOc2ccccc21)c1ccccn1,geom_drugs,True,batch4,-4.702735424041748,0.3135586082935333,2.9042532444000244,2.32035231590271,2.583456993103028,0.8271254301071167,1.0,0.7976417541503906,0.6315789222717285,0.0,2.4253177642822266,0.0,0.0,1.672554612159729,0.5849528908729553,0.0,1.0,0.0,0.0,4.0,15.0,4.0,2.0,0.0,0.113287553191185,-4.702735424041748
CKXPFLFSWWFUER-UHFFFAOYSA-N,CKXPFLFSWWFUER,CCN=C(Nc1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch4,-4.685871601104736,0.3341858088970184,2.739488124847412,3.9106273651123047,2.3901631832122803,0.8444444537162781,1.0,0.9070757627487184,0.6666666865348816,0.0,2.3807411193847656,0.0,0.0692807286977768,3.7579846382141113,0.0,0.1497774720191955,0.3028331696987152,0.0,0.0,5.0,16.0,2.0,0.0,0.0,0.0823256745934486,-4.685871601104736
CLAKDQAHAINKMS-UHFFFAOYSA-N,CLAKDQAHAINKMS,O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cccs1,geom_drugs,True,batch4,-5.109015941619873,0.3265380859375,2.172007322311402,3.0763602256774902,1.9696791172027588,0.8108673691749573,1.0,0.8932783007621765,0.7894737124443054,0.0,2.289850234985352,0.0,0.0046273902989923,5.086724758148193,0.6358247995376587,0.0112675344571471,0.7749784588813782,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.2293889075517654,-5.109015941619873
CLHNRQXLEZLCLM-UHFFFAOYSA-N,CLHNRQXLEZLCLM,Cc1ccc(NC(=O)c2sc(Cl)nc2C)c(C)c1,geom_drugs,True,batch4,-5.7067084312438965,0.2974582314491272,2.405463218688965,3.80622148513794,2.656728506088257,0.854422926902771,1.0,1.0,0.7222222089767456,0.0,2.188326835632324,0.0,0.0,4.074644088745117,0.2570600211620331,0.0,0.3877221047878265,0.0,0.0,9.0,20.0,2.0,0.0,0.0,0.1689898073673248,-5.7067084312438965
CLIVREAVSUMDBB-UHFFFAOYSA-N,CLIVREAVSUMDBB,O=c1[nH]c(N2CCOCC2)nc2c1CCCC2,geom_drugs,True,batch4,-6.673117160797119,0.349917322397232,1.4012755155563354,1.2398911714553833,2.978196859359741,0.7767168283462524,1.0,1.0,0.8235294222831726,0.0,2.149934768676758,0.0,0.0,1.07225239276886,0.8048320412635803,0.0,1.0,1.0,0.7527605295181274,8.0,22.0,4.0,2.0,0.0,0.1234564259648323,-6.673117160797119
CLNDPGGCZWREBJ-UHFFFAOYSA-N,CLNDPGGCZWREBJ,CN1C(=O)C2(NCCc3c2[nH]c2ccccc32)c2ccccc21,geom_drugs,True,batch4,-5.808706283569336,0.2428257018327713,4.263579368591309,4.549866199493408,0.9605437517166138,0.9832544922828674,0.9807174205780028,0.8932783007621765,0.47826087474823,1.0,1.9017375707626345,0.0,0.0,5.267640590667725,0.5445440411567688,0.0,0.748667299747467,0.0,0.0,4.0,16.0,1.0,2.0,0.0,0.1097327694296836,-5.808706283569336
CLRMRWORHCRNLO-UHFFFAOYSA-N,CLRMRWORHCRNLO,Cc1cc[n+](Cc2ccc([N+](=O)[O-])cc2)cc1,geom_drugs,True,batch4,-6.371669292449951,0.3631846606731415,0.6840577721595764,1.193550944328308,3.067585229873657,0.7600573301315308,1.0,1.0,0.9411764740943908,0.0,2.4757981300354004,0.0,0.0,3.643204927444458,0.31842041015625,0.0,0.7806289196014404,0.0,0.0,10.0,20.0,4.0,0.0,0.0,0.1248922869563102,-6.371669292449951
CLSNBQPWMBPZCI-UHFFFAOYSA-N,CLSNBQPWMBPZCI,Cc1occc1C(=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch4,-5.675257205963135,0.3632596135139465,2.527466297149658,3.3055741786956787,1.641204833984375,0.7475842237472534,1.0,0.7935730814933777,0.7222222089767456,1.0,2.0938737392425537,0.0,0.0,4.050883769989014,0.430202841758728,0.0,0.6748605370521545,0.0,0.0,4.0,14.0,4.0,3.0,0.0093333330005407,0.1856689304113388,-5.675257205963135
CLTINXZUQWHNMS-OCCSQVGLSA-N,CLTINXZUQWHNMS,CC(C)[C@@H]1CC[C@@H](C)c2c(-c3ccccc3)n[nH]c21,geom_drugs,True,batch4,-5.60537576675415,0.2475074529647827,1.4445163011550903,2.661843776702881,2.885355234146118,0.9310681223869324,1.0,1.0,0.8421052694320679,2.0,1.971886396408081,0.0,0.0,3.7345337867736816,0.2220199406147003,0.0,0.3632926642894745,1.0,0.9221207499504088,12.0,32.0,2.0,0.0,0.0,0.1821011304855346,-5.60537576675415
CLXLIXCGTAQAAR-UHFFFAOYSA-N,CLXLIXCGTAQAAR,CC(=O)n1c2ccccc2c2nc(NC(C)C)sc21,geom_drugs,True,batch4,-4.667244911193848,0.2753831744194031,4.079606056213379,4.633909702301025,1.4760141372680664,0.8654623627662659,0.9344305396080016,0.6979365348815918,0.5263158082962036,0.0,2.313894748687744,0.0,0.0,6.5887980461120605,0.2488804310560226,0.0,0.7327445149421692,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1485867947340011,-4.667244911193848
CMOACXVWIHSUTG-UHFFFAOYSA-N,CMOACXVWIHSUTG,CCCC12CN3CC(C)(CN(C1)C31CCCCC1)C2=O,geom_drugs,True,batch4,-5.894554138183594,0.2788442075252533,3.3916661739349365,2.6165196895599365,2.177287340164185,1.003870964050293,1.0,1.0,0.75,2.0,2.0381784439086914,0.0,0.0966951623558998,2.1013588905334477,0.9821094274520874,0.1307538300752639,1.0,1.0,0.9463275671005248,12.0,29.0,2.0,1.0,0.0,0.1393897384405136,-5.894554138183594
CMTQNBFLWOSGAE-UHFFFAOYSA-N,CMTQNBFLWOSGAE,O=C(Nc1ccccc1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch4,-5.818752288818359,0.3230419158935547,3.301027536392212,4.196177959442139,2.6653006076812744,0.8129032254219055,1.0,0.8454599976539612,0.6315789222717285,0.0,2.2590177059173584,0.0,0.0,4.670197010040283,0.3084810078144073,0.0,0.7988807559013367,0.0,0.0,5.0,16.0,3.0,3.0,0.0,0.1374178677797317,-5.818752288818359
CMVKCWHNXRHYTH-UHFFFAOYSA-N,CMVKCWHNXRHYTH,Cc1cccc(NC(=S)N(C)C2CCCCC2)c1,geom_drugs,True,batch4,-4.813748359680176,0.2674558162689209,4.075111389160156,3.1090874671936035,0.3462903797626495,0.9312688112258912,1.0,0.7716982960700989,0.6111111044883728,0.0,2.128912210464477,0.0,0.0,4.623857021331787,0.4097966253757477,0.0,0.3873863220214844,0.0,0.0,13.0,15.0,2.0,2.0,0.0,0.1812696605920791,-4.813748359680176
CNAONHVMWGGOEG-UHFFFAOYSA-N,CNAONHVMWGGOEG,CCC(=O)Nc1nc2c(s1)COc1ccccc1-2,geom_drugs,True,batch4,-5.1149725914001465,0.3381136953830719,2.941823720932007,3.934914588928223,2.145429372787476,0.7920573353767395,1.0,0.7457547783851624,0.6666666865348816,0.0,2.176055431365967,0.0,0.0,1.6471418142318726,0.4533960223197937,0.0,0.7514278292655945,0.0,0.0,3.0,14.0,3.0,1.0,0.0,0.16690294444561,-5.1149725914001465
CNMTZVFGLUWLQK-UHFFFAOYSA-N,CNMTZVFGLUWLQK,COc1ccccc1NC(=S)Nc1cccc(F)c1,geom_drugs,True,batch4,-5.699760913848877,0.2971358001232147,1.181546330451965,2.622995138168335,2.7861082553863525,0.8550251126289368,1.0,0.9929835200309752,0.7894737124443054,0.0,2.115677118301392,0.0,0.0,2.523937463760376,0.0,0.0,0.8705323338508606,0.0,0.0,7.0,18.0,3.0,3.0,0.0,0.3431678116321563,-5.699760913848877
CNMUPARWXWVKCR-UHFFFAOYSA-N,CNMUPARWXWVKCR,CCOC(=O)N1N=C(C)CC1(O)c1ccccc1,geom_drugs,True,batch4,-4.322144508361816,0.2181449383497238,4.394545078277588,4.99057149887085,1.5383598804473877,0.8229103684425354,0.6460495591163635,0.6460495591163635,0.3888888955116272,1.0,2.04338002204895,0.0,0.0007498027407564,6.90117073059082,0.0504904463887214,0.0460564531385898,0.4560512602329254,0.0,0.0,3.0,12.0,0.0,1.0,0.0,0.1970469504594802,-4.322144508361816
CNQCYDFYUATPSS-UHFFFAOYSA-N,CNQCYDFYUATPSS,FC(F)(F)c1ccccc1NC(=S)NN1CCOCC1,geom_drugs,True,batch4,-6.734555244445801,0.2767821252346039,1.4015182256698608,3.0585408210754395,2.475133180618286,0.8826093077659607,1.0,1.0,0.8500000238418579,1.0,1.8753371238708496,0.0,0.0064004142768681,3.134422540664673,0.0,0.0128145981580019,0.6206851601600647,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.4754175841808319,-6.734555244445801
COBGMWZHJQWVIG-UHFFFAOYSA-N,COBGMWZHJQWVIG,Cc1cc(=O)[nH]c(SCc2cccc(F)c2)n1,geom_drugs,True,batch4,-5.973248958587647,0.3553108870983124,1.0289132595062256,1.526604413986206,3.176827907562256,0.7574193477630615,1.0,0.9439491033554076,0.8235294222831726,1.0,1.7220125198364258,0.0,0.0,4.3508148193359375,0.5775368213653564,0.0,0.7142200469970703,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1484785676002502,-5.973248958587647
COCQLVNIIKFRLT-UHFFFAOYSA-N,COCQLVNIIKFRLT,CCOCCn1c(C(C)C)nc2ccccc21,geom_drugs,True,batch4,-4.527863025665283,0.2921485900878906,3.370958089828491,3.9988608360290527,1.6674567461013794,0.8420071601867676,0.8946895599365234,0.7457547783851624,0.5882353186607361,1.0,1.944111704826355,0.0,0.053447812795639,4.401912212371826,0.0078363120555877,0.1533926725387573,0.695955753326416,0.0,0.0,8.0,14.0,2.0,1.0,0.0,0.1487439423799514,-4.527863025665283
COKXSNDKACEJIW-UHFFFAOYSA-N,COKXSNDKACEJIW,O=C(Cc1c(Cl)cccc1Cl)Nc1ccncc1,geom_drugs,True,batch4,-6.480680465698242,0.3072973489761352,1.8649144172668457,3.1714768409729004,2.3534958362579346,0.821390688419342,1.0,1.0,0.7777777910232544,1.0,2.065947771072388,0.0,0.0,3.467872142791748,0.3783084154129028,0.0,0.8343018889427185,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.1658066511154174,-6.480680465698242
COMYZHZRXRYZIA-UHFFFAOYSA-N,COMYZHZRXRYZIA,N#Cc1cccc(NC(=O)Cc2ccsc2)c1,geom_drugs,True,batch4,-5.545902252197266,0.3597519099712372,0.7288348078727722,1.214563012123108,3.086398124694824,0.764329731464386,1.0,1.0,0.8823529481887817,0.0,2.3313357830047607,0.0,0.0,1.4925031661987305,0.563913881778717,0.0,1.0,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1772147417068481,-5.545902252197266
CPZBLNMUGSZIPR-NVXWUHKLSA-N,Palonosetron,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,labeled,True,batch0|batch4,-5.654739856719971,0.2842330634593963,3.461329221725464,2.53387713432312,1.9730159044265747,1.0212759971618652,1.0,1.0,0.5909090638160706,0.0,2.251776218414306,0.0,0.0674630478024482,2.5260250568389893,0.1827219426631927,0.1511522680521011,0.4916170537471771,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.1861839741468429,-5.654739856719971
CPZBLNMUGSZIPR-NVXWUHKLSA-O,CPZBLNMUGSZIPR,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1C[NH+]2CCC1CC2,geom_drugs,True,batch4,-5.654739856719971,0.2836584448814392,3.461329221725464,2.53387713432312,1.9730159044265747,1.0297634601593018,1.0,1.0,0.5909090638160706,0.0,2.251776218414306,0.0,0.0674630478024482,2.5260250568389893,0.1827219426631927,0.1511522680521011,0.4916170537471771,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.1861839741468429,-5.654739856719971
CQEFRFAXHZIKSM-UHFFFAOYSA-N,CQEFRFAXHZIKSM,Cc1cc(S(=O)(=O)Nc2cccnc2)c(C)s1,geom_drugs,True,batch4,-4.6677961349487305,0.2847592830657959,3.392755031585694,2.784607410430908,1.3344875574111938,0.796129047870636,0.8387470841407776,0.5463443398475647,0.5882353186607361,1.0,1.8871654272079468,0.0,0.0,3.418884754180908,0.5575729608535767,0.0,0.7685327529907227,0.0,0.0,5.0,10.0,3.0,0.0,0.0,0.1198990792036056,-4.6677961349487305
CQGCYHNZIMMTOE-UHFFFAOYSA-N,CQGCYHNZIMMTOE,COc1ccc(Cl)cc1NC(=O)c1ccccc1C,geom_drugs,True,batch4,-5.489662170410156,0.2876159846782684,3.0060408115386963,3.5942461490631104,1.677730917930603,0.8742079138755798,1.0,0.9192217588424684,0.6842105388641357,0.0,2.126054286956787,0.0,0.0,3.6151318550109854,0.0,0.0,0.1201738938689231,0.0,0.0,8.0,17.0,3.0,2.0,0.0,0.1529121994972229,-5.489662170410156
CQHCUXZHQLYMIS-UHFFFAOYSA-N,CQHCUXZHQLYMIS,CC(=O)Nc1c(C(N)=O)oc2ccc(Cl)cc12,geom_drugs,True,batch4,-6.324914455413818,0.3620915114879608,2.9895644187927246,3.6960058212280273,1.7348875999450684,0.7280286550521851,0.9725931882858276,0.8292453289031982,0.7058823704719543,2.0,1.949226140975952,0.0,0.0,5.575331687927246,0.3265502750873565,0.0,0.5476857423782349,0.0,0.0,4.0,13.0,2.0,3.0,0.1688666641712188,0.1356517821550369,-6.324914455413818
CQJWDBBIQCWNAE-UHFFFAOYSA-N,CQJWDBBIQCWNAE,Cc1cc(O)cc(=O)n1CCc1ccccc1,geom_drugs,True,batch4,-6.524852752685547,0.335180789232254,1.1040023565292358,1.4800589084625244,3.0696616172790527,0.7827957272529602,1.0,1.0,0.8823529481887817,1.0,1.6857824325561523,0.0,0.0,2.570005178451538,0.7924998998641968,0.0,1.0,1.0,0.3660670220851898,14.0,23.0,3.0,2.0,0.0,0.2158974260091781,-6.524852752685547
CQKKZWHROYCHKQ-UHFFFAOYSA-N,CQKKZWHROYCHKQ,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)s1,geom_drugs,True,batch4,-5.256248474121094,0.3333290517330169,3.621522903442383,4.45490312576294,1.6220759153366089,0.7901075482368469,0.9749765992164612,0.7198113203048706,0.6666666865348816,0.0,2.131035089492798,0.0,0.0,5.422708511352539,0.2547267973423004,0.0,0.7681223750114441,0.0,0.0,1.0,13.0,4.0,3.0,0.0,0.1209146082401275,-5.256248474121094
CQVPOLONZNPXLT-UHFFFAOYSA-O,CQVPOLONZNPXLT,CC(C)(C)C(=O)CN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch4,-5.450559616088867,0.2574208974838257,4.425206661224365,4.567625522613525,1.1892757415771484,0.9541218876838684,1.0,0.9014156460762024,0.5,1.0,1.89523184299469,0.0,0.011325042694807,5.641573429107666,0.3452568352222442,0.0502663925290107,0.7471569776535034,0.0,0.0,3.0,19.0,2.0,0.0,0.0,0.1237937435507774,-5.450559616088867
CQWWLWGATIFQLU-UHFFFAOYSA-N,CQWWLWGATIFQLU,O=C(COc1ccccc1)NC1CCCCC1,geom_drugs,True,batch4,-5.407867431640625,0.3153384625911712,1.4291092157363892,2.8540987968444824,2.731976270675659,0.8243727684020996,1.0,1.0,0.8235294222831726,0.0,2.336580514907837,0.0,0.0,3.1517786979675293,0.0,0.0,0.7662392258644104,0.0,0.0,3.0,22.0,3.0,1.0,0.0,0.142888993024826,-5.407867431640625
CQXFPCOFPGWZQN-RVDMUPIBSA-O,CQXFPCOFPGWZQN,C[NH+]1CCN(/N=C/c2ccc(C#N)cc2)CC1,geom_drugs,True,batch4,-6.485639572143555,0.3262124359607696,0.7351383566856384,2.072206974029541,3.279200553894043,0.8121576905250549,1.0,1.0,0.8235294222831726,0.0,2.2003533840179443,0.0,0.0058985771611332,6.329161167144775,0.191865786910057,0.1364244073629379,0.2274559885263443,0.0,0.0,1.0,22.0,2.0,0.0,0.0,0.1993034034967422,-6.485639572143555
CRLOVVXMPXCXPM-UHFFFAOYSA-N,CRLOVVXMPXCXPM,Cc1ccc(Sc2ncccc2C(=O)O)cc1C,geom_drugs,True,batch4,-5.732877731323242,0.3374872505664825,0.2553014457225799,1.5662168264389038,3.3185806274414062,0.82850182056427,1.0,1.0,1.0,0.0,2.2515549659729004,0.0,0.0551293976604938,4.587384223937988,0.2331807762384414,0.1784019023180008,0.5278846025466919,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.7334364652633667,-5.732877731323242
CRRDAXPCCFEKBN-UHFFFAOYSA-N,CRRDAXPCCFEKBN,Cc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)o1,geom_drugs,True,batch4,-3.71812891960144,0.16359643638134,5.475518226623535,4.235010147094727,0.895149290561676,1.20329749584198,0.6541399955749512,0.598231315612793,0.2592592537403106,0.0,2.2629852294921875,0.0,0.0,5.683860301971436,0.4194120466709137,0.0,0.3892797231674194,0.0,0.0,6.0,12.0,1.0,2.0,0.0,0.1545605957508087,-3.71812891960144
CSKDEYBAIURZHO-UHFFFAOYSA-N,CSKDEYBAIURZHO,Cc1cc(C)nc(NC(=O)c2ccc(Cl)s2)n1,geom_drugs,True,batch4,-4.890939235687256,0.3492878377437591,0.9883666634559632,2.370134830474853,3.0898234844207764,0.777519702911377,1.0,0.8033018708229065,0.8823529481887817,0.0,2.2860782146453857,0.0,0.0,1.5211519002914429,0.4914141893386841,0.0,1.0,0.0,0.0,2.0,12.0,4.0,0.0,0.0,0.1425748169422149,-4.890939235687256
CSPAZJUKGODKGZ-UHFFFAOYSA-N,CSPAZJUKGODKGZ,O=C1C2=C(c3ccccc31)[N+](=O)C1CCCCC1N2[O-],geom_drugs,True,batch4,-4.955898284912109,0.2482660710811615,5.201623916625977,3.8754475116729736,0.887726902961731,0.8516702651977539,0.8372625708580017,0.7757669687271118,0.4000000059604645,1.0,1.8477636575698853,0.0,0.0,4.196998596191406,0.8396340608596802,0.0,0.7375245094299316,0.0,0.0,6.0,17.0,1.0,0.0,0.0115000000223517,0.2480922788381576,-4.955898284912109
CSYTVYBQCGFZNX-UHFFFAOYSA-N,CSYTVYBQCGFZNX,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch4,-6.1981706619262695,0.2830429673194885,1.3206641674041748,2.986092329025269,2.6046042442321777,0.8846451640129089,1.0,1.0,0.7894737124443054,0.0,2.227838039398194,0.0,0.0,2.721349000930786,0.0,0.0,0.6964925527572632,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.2427071630954742,-6.1981706619262695
CSZWRNMHVJCAFH-UHFFFAOYSA-N,CSZWRNMHVJCAFH,Cc1ccc(CC(=O)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch4,-5.611185073852539,0.2800206243991852,1.9903172254562376,3.1227567195892334,2.1223957538604736,0.8690752983093262,1.0,1.0,0.7368420958518982,1.0,1.9486348628997805,0.0,0.0,3.1519811153411865,0.0,0.0,0.1392435580492019,0.0,0.0,3.0,22.0,2.0,1.0,0.0,0.145942747592926,-5.611185073852539
CTANMUUMVKQBQS-UHFFFAOYSA-N,CTANMUUMVKQBQS,COc1ccc2ccccc2c1CN1CCSCC1,geom_drugs,True,batch4,-5.744431495666504,0.2832914590835571,3.2927534580230717,2.4490838050842285,2.3603458404541016,0.9200860261917114,1.0,1.0,0.6315789222717285,1.0,2.0936946868896484,0.0,0.050596959888935,4.84800386428833,0.6035246849060059,0.0997703298926353,0.6916196942329407,0.0,0.0,9.0,20.0,1.0,2.0,0.0,0.5315203666687012,-5.744431495666504
CTDQVJAFVUQAAQ-UHFFFAOYSA-N,CTDQVJAFVUQAAQ,Nc1nc(Oc2ccc(F)cc2)c(Br)c(=O)[nH]1,geom_drugs,True,batch4,-5.426452159881592,0.3669984340667724,2.938464879989624,4.12634801864624,2.5674495697021484,0.7188243865966797,0.9234386682510376,0.7445386648178101,0.7058823704719543,1.0,1.7884955406188965,0.0,0.0,6.747951984405518,0.1435727477073669,0.0,0.6078689098358154,0.0,0.0,3.0,13.0,3.0,2.0,0.209999993443489,0.1302189528942108,-5.426452159881592
CTEPPQNTKSEGLH-UHFFFAOYSA-N,CTEPPQNTKSEGLH,O=C1CSC(c2ccccc2F)N1c1cc(Cl)ccc1O,geom_drugs,True,batch4,-3.974745750427246,0.179776445031166,5.050234794616699,5.778732776641846,1.6010653972625732,0.9148960709571838,0.6707769632339478,0.6707769632339478,0.380952388048172,1.0,1.8147203922271729,0.0,0.0,6.785427570343018,0.0566412396728992,0.0,0.6035690903663635,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.1714577227830886,-3.974745750427246
CTHMZUGHOXRSPZ-UHFFFAOYSA-N,CTHMZUGHOXRSPZ,CCCc1nc2c(C)cc(C)cc2c(N)c1CC,geom_drugs,True,batch4,-5.812891483306885,0.2716619074344635,3.6884896755218506,4.313247680664063,1.7754106521606443,0.9020501971244812,1.0,1.0,0.7222222089767456,2.0,1.9141885042190552,0.0,0.034060426056385,4.615421772003174,0.0,0.112408347427845,0.3726746439933777,0.0,0.0,9.0,17.0,2.0,1.0,0.0,0.1633143723011016,-5.812891483306885
CTIQYFQLZBZERY-FMIVXFBMSA-N,CTIQYFQLZBZERY,O=C1/C(=C\c2ccco2)NC(=S)N1c1ccccc1,geom_drugs,True,batch4,-6.295512676239014,0.3223105072975158,2.439950704574585,3.4818336963653564,2.504944324493408,0.8139641284942627,1.0,0.86733478307724,0.7368420958518982,0.0,2.182014226913452,0.0,0.0,3.71144700050354,0.0,0.0,0.3104488849639892,0.0,0.0,7.0,15.0,3.0,1.0,0.0,0.9456323981285096,-6.295512676239014
CTOBLBRFEVYPRN-AUWJEWJLSA-N,CTOBLBRFEVYPRN,O=C1/C(=C/c2ccc(Br)cc2)Oc2cc(O)ccc21,geom_drugs,True,batch4,-6.9968461990356445,0.3059941828250885,1.203052043914795,1.8120789527893064,3.0879502296447754,0.8233692049980164,1.0,1.0,0.8421052694320679,1.0,1.5704189538955688,0.0,0.0,5.904407024383545,0.0850299447774887,0.0,0.5392993092536926,0.0,0.0,2.0,19.0,3.0,2.0,0.0,0.2593318521976471,-6.9968461990356445
CTPSGYUINMSEMA-UHFFFAOYSA-N,CTPSGYUINMSEMA,CCn1cc(C(=O)Nc2ccc(F)c(F)c2)cn1,geom_drugs,True,batch4,-5.347423553466797,0.3642703592777252,0.3546327352523803,1.7735447883605957,3.424307346343994,0.7587096691131592,1.0,0.8413913249969482,0.7777777910232544,0.0,2.308226585388184,0.0,0.0,2.048231840133667,0.0,0.0,0.7569037079811096,0.0,0.0,3.0,14.0,4.0,1.0,0.0,0.1412477344274521,-5.347423553466797
CTROEHUSTJNDRF-UHFFFAOYSA-N,CTROEHUSTJNDRF,COc1ccc(Cl)cc1NC(=S)NC1CCCC1,geom_drugs,True,batch4,-5.671406269073486,0.2777301669120788,3.1874115467071533,2.6207056045532227,1.9888606071472168,0.8981792330741882,1.0,0.9232904314994812,0.7222222089767456,0.0,2.296881914138794,0.0,0.0,1.6328251361846924,0.644620418548584,0.0,0.9914023280143738,0.0,0.0,13.0,19.0,3.0,3.0,0.0,0.195659264922142,-5.671406269073486
CTVYYGDKDNYJPO-UHFFFAOYSA-N,CTVYYGDKDNYJPO,O=C(NCc1ccccc1)c1cncc(Br)c1,geom_drugs,True,batch4,-5.632003307342529,0.341283768415451,1.5615724325180054,1.439083456993103,2.91870379447937,0.7878709435462952,1.0,1.0,0.7647058963775635,0.0,2.249960899353028,0.0,0.0,2.352074384689331,0.2767220735549927,0.0,1.0,1.0,0.3818826675415039,8.0,20.0,2.0,1.0,0.0,0.1390710473060608,-5.632003307342529
CTXDYDXAQWIFEN-UHFFFAOYSA-N,CTXDYDXAQWIFEN,CCOC(=O)CC1Sc2ccccc2NC1=S,geom_drugs,True,batch4,-6.267335891723633,0.3258081972599029,2.494914054870605,2.044239521026612,2.269566059112549,0.8177777528762817,1.0,0.8714034557342529,0.8235294222831726,1.0,1.9651572704315183,0.0,0.0357680805027484,2.3466408252716064,0.8911381959915161,0.0429102778434753,1.0,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1411470472812652,-6.267335891723633
CUWRVMRVZLSKPG-UHFFFAOYSA-N,CUWRVMRVZLSKPG,Cc1cc(C)cc(C(=O)NN2CCOCC2)c1,geom_drugs,True,batch4,-4.753112316131592,0.3221922516822815,0.983825981616974,1.2668006420135498,2.9870495796203613,0.8141362071037292,1.0,1.0,0.8823529481887817,0.0,2.3594138622283936,0.0,0.0,1.5731086730957031,0.4282703399658203,0.0,1.0,0.0,0.0,3.0,21.0,4.0,1.0,0.0,0.1538330465555191,-4.753112316131592
CUXJHQSDEDMQMM-FLIBITNWSA-N,CUXJHQSDEDMQMM,Cc1cccc2c1NC(=O)/C2=C\C(=O)c1cccs1,geom_drugs,True,batch4,-6.026431083679199,0.3120057582855224,3.9259684085845943,4.293111801147461,1.6912027597427368,0.8295627236366272,1.0,0.9192217588424684,0.6315789222717285,0.0,2.1155054569244385,0.0,0.0,4.644337177276611,0.2503491938114166,0.0,0.8146079778671265,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1629317253828048,-6.026431083679199
CVAHNUYIYPSUSQ-UHFFFAOYSA-N,CVAHNUYIYPSUSQ,CN1CCN(c2nc(-c3ccc(Cl)s3)cs2)CC1,geom_drugs,True,batch4,-5.898322582244873,0.2926011979579925,1.2888553142547607,1.221977949142456,2.499200820922852,0.8865089416503906,1.0,1.0,0.8333333134651184,0.0,2.207296371459961,0.0,0.0229571275413036,5.266948699951172,0.0850121453404426,0.1335992664098739,0.2091310918331146,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.1609810292720794,-5.898322582244873
CVCZMJLTDUIGIY-LHHJGKSTSA-N,CVCZMJLTDUIGIY,Nc1nnnn1/N=C/c1ccccc1C(F)(F)F,geom_drugs,True,batch4,-6.352244377136231,0.4092395603656769,1.608615756034851,1.24309504032135,2.755607843399048,0.7047455310821533,1.0,0.9455856084823608,0.8888888955116272,0.0,2.1050961017608643,0.0,0.0055841570720076,3.001193761825561,0.0,0.0112792141735553,0.6097376942634583,0.0,0.0,9.0,16.0,4.0,1.0,0.2442222237586975,0.1846285164356231,-6.352244377136231
CVRUWZCPJBCYJD-UHFFFAOYSA-N,CVRUWZCPJBCYJD,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Cl,geom_drugs,True,batch4,-4.890293598175049,0.2936833202838897,2.72950291633606,4.036404609680176,2.291369676589966,0.8629390597343445,1.0,0.9674603939056396,0.6818181872367859,0.0,2.3875656127929688,0.0,0.0014476832002401,5.611655235290527,0.1909869313240051,0.012393002398312,0.7805380821228027,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.1488369256258011,-4.890293598175049
CVVGRNCBKTYVCX-UHFFFAOYSA-N,CVVGRNCBKTYVCX,CCc1nc2ccccc2n1CC(C)C(=O)O,geom_drugs,True,batch4,-4.494657039642334,0.3157970905303955,3.693350076675415,4.264914512634277,1.7416317462921145,0.7902222275733948,0.8946895599365234,0.7457547783851624,0.5882353186607361,1.0,1.6649197340011597,0.0,0.0280591119080781,5.353775978088379,0.0540216751396656,0.1789575219154358,0.4854409396648407,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1809315532445907,-4.494657039642334
CWEVSSWMZSWAGB-UHFFFAOYSA-N,CWEVSSWMZSWAGB,Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CCC2,geom_drugs,True,batch4,-6.055156230926514,0.3335626721382141,2.9350476264953613,3.8174095153808594,1.7369792461395264,0.797763466835022,1.0,0.9711086750030518,0.7647058963775635,1.0,2.081585168838501,0.0,0.0215523205697536,4.954739570617676,0.3648543357849121,0.0465376190841198,0.7463176846504211,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1062115654349327,-6.055156230926514
CWGHZIOJFVTEPN-UHFFFAOYSA-N,CWGHZIOJFVTEPN,CC1(C)NC(C(=O)O)Cc2c1[nH]c1ccccc21,geom_drugs,True,batch4,-6.399792194366455,0.3182771801948547,3.5168778896331787,4.078590393066406,1.674578309059143,0.8101792335510254,0.9807174205780028,0.8932783007621765,0.6111111044883728,1.0,1.9096837043762207,0.0,0.0181357823312282,6.008817672729492,0.3955196142196655,0.1303536295890808,1.0,0.0,0.0,5.0,16.0,1.0,1.0,0.0213333331048488,0.1417107880115509,-6.399792194366455
CWKHEECCFSLXIJ-UHFFFAOYSA-N,CWKHEECCFSLXIJ,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccco1,geom_drugs,True,batch4,-6.571117401123047,0.3120420575141907,2.4201977252960205,3.3962321281433105,1.935072422027588,0.8295053839683533,1.0,1.0,0.7777777910232544,0.0,2.1272902488708496,0.0,0.0,4.435732364654541,0.3409745693206787,0.0,0.2782754600048065,0.0,0.0,10.0,27.0,2.0,1.0,0.0,0.1348312646150589,-6.571117401123047
CWLVAWNDMFRWPI-UHFFFAOYSA-N,CWLVAWNDMFRWPI,Cc1ccc(CNC(=O)Cc2cccs2)cc1,geom_drugs,True,batch4,-5.310174942016602,0.3190948963165283,0.3947272300720215,1.700286865234375,3.1682746410369877,0.8186953663825989,1.0,1.0,0.8823529481887817,0.0,2.295339584350586,0.0,0.0,2.216760873794556,0.2777515947818756,0.0,0.6434770226478577,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1513981819152832,-5.310174942016602
CWPWTXZTZCRWLW-UHFFFAOYSA-N,CWPWTXZTZCRWLW,N#Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O,geom_drugs,True,batch4,-6.320036888122559,0.3993843793869018,2.5448036193847656,3.773329973220825,2.7886300086975098,0.7122293710708618,1.0,0.8714034557342529,0.7058823704719543,1.0,1.8694945573806765,0.0,0.0182495433837175,4.075709819793701,0.2617208063602447,0.0442123524844646,0.7217496633529663,0.0,0.0,5.0,17.0,3.0,0.0,0.186499997973442,0.16399946808815,-6.320036888122559
CXGQEIVOZAKTFV-UHFFFAOYSA-N,CXGQEIVOZAKTFV,COCCCNC(=O)c1ccccc1C(F)(F)F,geom_drugs,True,batch4,-6.033347606658936,0.3346037566661834,0.5331506133079529,1.514947533607483,3.3467187881469727,0.7997705936431885,1.0,1.0,0.8888888955116272,0.0,2.263111591339112,0.0,0.0049190274439752,1.4659619331359863,0.6274468302726746,0.0104315290227532,1.0,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.4199383556842804,-6.033347606658936
CXLPURQHRMBSJU-UHFFFAOYSA-N,CXLPURQHRMBSJU,CCc1ccccc1NC(=O)c1snnc1C,geom_drugs,True,batch4,-5.32460355758667,0.3437431752681732,1.7693065404891968,1.2657146453857422,2.771965503692627,0.7846595048904419,1.0,0.9711086750030518,0.7647058963775635,0.0,2.2170755863189697,0.0,0.0,2.004965543746948,0.629057765007019,0.0,0.2098854631185531,1.0,0.3784903883934021,10.0,18.0,2.0,1.0,0.0,0.2080800831317901,-5.32460355758667
CXLYVTYJFJIAGZ-UHFFFAOYSA-N,CXLYVTYJFJIAGZ,Nc1nc2n(n1)C1(CCCCC1)C1=C(CCCC1)N2,geom_drugs,True,batch4,-3.951551198959351,0.2299165427684784,4.37323808670044,4.694962024688721,1.3010770082473757,0.8802867531776428,0.7800608277320862,0.4206956624984741,0.5263158082962036,0.0,2.217000961303711,0.0,0.0,3.478375196456909,0.4274215400218963,0.0,0.7132396697998047,0.0,0.0,2.0,7.0,5.0,1.0,0.1459999978542328,0.1560585647821426,-3.951551198959351
CXOFVDLJLONNDW-UHFFFAOYSA-M,CXOFVDLJLONNDW,O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1,geom_drugs,True,batch4,-5.141337871551514,0.3018411993980407,4.0820512771606445,4.613101959228516,1.664498209953308,0.7987670302391052,0.8631591796875,0.7198113203048706,0.5263158082962036,1.0,1.8204185962677,0.0,0.028723707422614,4.50538969039917,0.6571349501609802,0.043979924172163,0.8079555034637451,0.0,0.0,3.0,12.0,2.0,1.0,0.037666667252779,0.1353660970926284,-5.141337871551514
CXOKVBPWTHFGTN-XFXZXTDPSA-N,CXOKVBPWTHFGTN,O=C1Oc2ccccc2C(=O)/C1=C/c1ccccc1O,geom_drugs,True,batch4,-7.451830863952637,0.3192377686500549,0.4615005552768707,1.6111007928848269,3.215816020965576,0.8188673853874207,1.0,1.0,0.949999988079071,1.0,1.7308874130249023,0.0,0.0227964185178279,2.624372720718384,0.0,0.0495304353535175,0.2345805615186691,0.0,0.0,3.0,19.0,4.0,2.0,0.0599999986588954,0.148207426071167,-7.451830863952637
CYBCSVDRVUWPDN-UHFFFAOYSA-N,CYBCSVDRVUWPDN,CC(Cc1cccs1)NC(=S)Nc1ccccc1,geom_drugs,True,batch4,-5.295113563537598,0.2791363596916199,1.3454698324203491,2.903296947479248,2.5537095069885254,0.8944229483604431,1.0,0.9711086750030518,0.7777777910232544,0.0,2.3464746475219727,0.0,0.0,3.240583658218384,0.4665213227272033,0.0,1.0,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.2074557840824127,-5.295113563537598
CYDLESGWRDBHSX-UHFFFAOYSA-N,CYDLESGWRDBHSX,CCOC(=O)c1ccccc1-c1csc(N)n1,geom_drugs,True,batch4,-3.2129507064819336,0.3114265501499176,4.242836952209473,4.570846557617188,1.167817234992981,0.7725878357887268,0.8128035664558411,0.4944573938846588,0.5882353186607361,0.0,2.297085762023926,0.0,0.0112311262637376,5.5898118019104,0.3715386986732483,0.0468283668160438,0.9748793244361876,0.0,0.0,3.0,8.0,3.0,2.0,0.0651250034570694,0.1362823992967605,-3.2129507064819336
CYKGISYTZNRFSN-UHFFFAOYSA-N,CYKGISYTZNRFSN,Cc1cccc(N2C(=O)NC3(CCCCC3)C2=O)c1,geom_drugs,True,batch4,-7.437223434448242,0.2980827689170837,0.2615794837474823,1.8271247148513796,3.3923802375793457,0.8667240142822266,1.0,1.0,0.9473684430122375,0.0,2.294397115707397,0.0,0.0153908869251608,2.0325136184692383,0.1559483259916305,0.0432794913649559,0.7486298084259033,0.0,0.0,4.0,25.0,4.0,0.0,0.0,0.1611728519201278,-7.437223434448242
CYLLDWQGYSJIGX-UHFFFAOYSA-N,CYLLDWQGYSJIGX,Cc1n[nH]c(=O)n1-c1ccc(C(C)(C)C)cc1,geom_drugs,True,batch4,-6.840497016906738,0.3401322662830353,1.87878680229187,3.284262657165528,2.6349027156829834,0.8022365570068359,1.0,0.8454599976539612,0.7647058963775635,0.0,2.381900787353516,0.0,0.0211939103901386,2.698781967163086,0.0,0.0451353602111339,0.5993170142173767,0.0,0.0,4.0,16.0,4.0,0.0,0.0,0.1541993170976638,-6.840497016906738
CYMAWWCMMZZOTB-GSZDYRQJSA-N,CYMAWWCMMZZOTB,C=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12,geom_drugs,True,batch4,-6.061710357666016,0.2967444062232971,3.4415979385375977,2.816469192504883,1.808542370796204,0.87082439661026,1.0,1.0,0.7368420958518982,0.0,2.347884178161621,0.0,0.0167885906994342,2.1091573238372803,0.0,0.0452105812728405,0.8305422067642212,0.0,0.0,8.0,22.0,3.0,2.0,0.0450000017881393,0.1642685532569885,-6.061710357666016
CYTQQUGZUBYSRU-UHFFFAOYSA-N,CYTQQUGZUBYSRU,O=C(C1CC1)N1CCN=C1SCc1ccc(F)cc1,geom_drugs,True,batch4,-4.685628890991211,0.284494936466217,2.6062371730804443,3.3400447368621826,1.7672356367111206,0.8767598271369934,1.0,0.8701874017715454,0.6842105388641357,1.0,2.0162642002105717,0.0,0.0178580097854137,5.137362003326416,0.2670429050922394,0.0912809744477272,0.7388425469398499,0.0,0.0,6.0,16.0,2.0,0.0,0.0,0.1363801062107086,-4.685628890991211
CYXAYBJLXBBWIO-UHFFFAOYSA-N,CYXAYBJLXBBWIO,CN(C)c1ccc(CN2CCCCCC2)cc1,geom_drugs,True,batch4,-6.390265941619873,0.2975377142429352,1.431575894355774,2.965535879135132,2.727979183197021,0.8885447978973389,1.0,1.0,0.7647058963775635,0.0,2.3643875122070312,0.0,0.0357687622308731,4.788244247436523,0.0,0.1344042420387268,1.0,0.0,0.0,7.0,26.0,2.0,1.0,0.0,0.1531171947717666,-6.390265941619873
CYXKNKQEMFBLER-GOSISDBHSA-N,CYXKNKQEMFBLER,C1CCC(C(C[C@H]2CCCCN2)C2CCCCC2)CC1,geom_drugs,True,batch4,-5.124727725982666,0.285383015871048,4.0397467613220215,4.2875075340271,1.096933364868164,1.1090753078460691,1.0,1.0,0.5,1.0,1.789531111717224,0.0,0.0994493067264556,4.076927185058594,0.6611350774765015,0.1205299571156501,1.0,1.0,0.3994532227516174,8.0,27.0,0.0,1.0,0.0,0.1356355100870132,-5.124727725982666
CZQVBBCSDDSTAD-UHFFFAOYSA-N,CZQVBBCSDDSTAD,CN1CCN(c2c(C#N)c(C(F)(F)F)nn2C)CC1,geom_drugs,True,batch4,-6.587975978851318,0.3039299249649048,2.971045732498169,4.057806491851807,2.0052497386932373,0.8279856443405151,0.9143273234367372,0.6683447360992432,0.7368420958518982,0.0,2.3137426376342773,0.0,0.0274222735315561,4.073718070983887,0.2867799997329712,0.0663768649101257,0.7142569422721863,0.0,0.0,3.0,10.0,4.0,1.0,0.0,0.3777409791946411,-6.587975978851318
CZRFSOMAFPCTTN-UHFFFAOYSA-N,CZRFSOMAFPCTTN,COc1ccccc1C(=O)Nc1cc(C)on1,geom_drugs,True,batch4,-4.416651248931885,0.3825484812259674,2.829096794128418,3.413737535476685,1.728848218917847,0.7360573410987854,1.0,0.7198113203048706,0.7647058963775635,0.0,2.239386558532715,0.0,0.0,3.912863492965698,0.3149131238460541,0.0,0.431917279958725,0.0,0.0,2.0,13.0,5.0,3.0,0.0726666674017906,0.182661160826683,-4.416651248931885
CZSFPTANAZZXEB-UHFFFAOYSA-N,CZSFPTANAZZXEB,CC1CCN(C(=O)NC(=O)c2ccccc2)CC1,geom_drugs,True,batch4,-5.584494590759277,0.3121070265769958,2.3097448348999023,3.5782504081726074,2.67299485206604,0.8456487655639648,1.0,1.0,0.7222222089767456,0.0,2.463131189346313,0.0,0.0217516887933015,3.3038456439971924,0.0,0.0436208173632621,0.4101050198078155,0.0,0.0,7.0,22.0,4.0,1.0,0.0,0.1294510811567306,-5.584494590759277
CZTDPUIVOZIKRS-UHFFFAOYSA-N,CZTDPUIVOZIKRS,CC1CCCCC1NC(=O)c1cncc(Br)c1,geom_drugs,True,batch4,-5.441495895385742,0.2997870743274688,1.7687734365463257,3.0934536457061768,2.8345787525177,0.8501505255699158,1.0,1.0,0.7647058963775635,0.0,2.373326063156128,0.0,0.0,3.570946216583252,0.0,0.0,0.1263712346553802,0.0,0.0,7.0,26.0,2.0,1.0,0.0,0.1992281675338745,-5.441495895385742
CZZVPGOHILHUBR-UHFFFAOYSA-N,CZZVPGOHILHUBR,COc1ccc(C23CC2CCN3c2cccnc2)cc1,geom_drugs,True,batch4,-4.588520050048828,0.2799101769924164,3.172194004058838,4.383370399475098,2.080185890197754,0.9142652153968812,1.0,1.0,0.6499999761581421,0.0,2.3128182888031006,0.0,0.016960734501481,6.251640319824219,0.3889196813106537,0.1739953011274337,1.0,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.176222950220108,-4.588520050048828
DAIWBMZPSVQRCH-UHFFFAOYSA-O,DAIWBMZPSVQRCH,O=C(OC1C[NH+]2CCC1CC2)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch4,-5.003315448760986,0.2667096257209778,4.031954288482666,4.425153255462647,1.4682358503341677,1.1087311506271362,1.0,1.0,0.5199999809265137,0.0,2.295457601547241,0.0,0.0357197150588035,2.2324132919311523,0.0,0.0902790948748588,0.4052523672580719,0.0,0.0,7.0,23.0,3.0,2.0,0.0,0.1136933416128158,-5.003315448760986
DALYBRNSQPNGKD-UHFFFAOYSA-N,DALYBRNSQPNGKD,CC(=O)NC(=S)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch4,-4.962018966674805,0.2349496036767959,4.327953815460205,3.468627691268921,0.5638507008552551,0.9194551706314088,0.9369677901268004,0.8754721879959106,0.4736842215061188,2.0,1.9810264110565183,0.0,0.0,6.072011947631836,0.4198909401893616,0.0,0.6487237215042114,0.0,0.0,8.0,19.0,1.0,3.0,0.0,0.1745639741420745,-4.962018966674805
DAXQBJCXVSCYTA-UHFFFAOYSA-N,DAXQBJCXVSCYTA,COc1ccc(C2=NCCn3cccc32)c(OC)c1,geom_drugs,True,batch4,-3.97215747833252,0.3460078835487366,3.5566556453704834,4.1784257888793945,1.604449987411499,0.8521003723144531,0.9572774171829224,0.8454599976539612,0.5789473652839661,1.0,1.848966121673584,0.0,0.1510516107082367,3.313344717025757,0.7340894937515259,0.1515375226736068,1.0,0.0,0.0,7.0,16.0,2.0,2.0,0.0,0.1382056921720504,-3.97215747833252
DBIHAOPELCQPAM-UHFFFAOYSA-N,DBIHAOPELCQPAM,Cc1ccc2c(c1)N(C(=O)NC1CCCCC1)C(C)(C)CC2C,geom_drugs,True,batch4,-4.359871864318848,0.2631886005401611,4.421032428741455,4.663084983825684,0.9875431656837464,1.153921127319336,1.0,0.8535974025726318,0.4347825944423675,0.0,2.2862002849578857,0.0,0.0288219880312681,4.2401957511901855,0.3225939273834228,0.037774734199047,0.2843874394893646,0.0,0.0,8.0,20.0,3.0,1.0,0.0,0.1377740800380706,-4.359871864318848
DCGQQIIOAKCWOK-UHFFFAOYSA-N,DCGQQIIOAKCWOK,NNC(=O)c1cc2c(s1)-c1cc(Cl)ccc1SC2,geom_drugs,True,batch4,-5.150584220886231,0.2683153748512268,3.617899179458618,2.8978114128112797,2.247178792953491,0.8247168660163879,0.8128035664558411,0.468513935804367,0.5555555820465088,0.0,2.1982510089874268,0.0,0.0,1.2590467929840088,0.7205044627189636,0.0,1.0,0.0,0.0,0.0,7.0,3.0,0.0,0.0,0.147207111120224,-5.150584220886231
DCKIJAVARVFYFG-UHFFFAOYSA-N,DCKIJAVARVFYFG,O=C(Nc1ccccc1OC(F)F)c1ccc(Br)o1,geom_drugs,True,batch4,-5.626546382904053,0.3310883343219757,0.4382126629352569,2.104012250900269,3.135703563690185,0.8051899671554565,1.0,1.0,0.9473684430122375,0.0,2.4371893405914307,0.0,0.0058219409547746,2.140057325363159,0.4142217338085174,0.0077098850160837,0.602027177810669,0.0,0.0,2.0,19.0,4.0,3.0,0.0,0.424867033958435,-5.626546382904053
DDBREPKUVSBGFI-UHFFFAOYSA-N,DDBREPKUVSBGFI,CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,geom_drugs,True,batch4,-4.742531776428223,0.3828701376914978,1.4223052263259888,0.9869126081466676,2.696620225906372,0.7356559038162231,1.0,1.0,1.0,0.0,2.249394416809082,0.0,0.0,1.7723727226257324,0.3572373390197754,0.0,0.8228212594985962,0.0,0.0,9.0,19.0,5.0,2.0,0.25450000166893,0.1264132112264633,-4.742531776428223
DDLOLBBTFATEHH-UHFFFAOYSA-N,DDLOLBBTFATEHH,Cc1ccc2c(c1)c(C1=NC(=S)NC1=O)c(O)n2C,geom_drugs,True,batch4,-4.3389668464660645,0.2612349689006805,4.671252250671387,3.870136022567749,0.5056032538414001,0.8103799223899841,0.7457547783851624,0.7457547783851624,0.4210526347160339,0.0,2.219266653060913,0.0,0.0,5.681302070617676,0.6735126972198486,0.0,0.5224096775054932,0.0,0.0,3.0,14.0,0.0,1.0,0.0,0.288622498512268,-4.3389668464660645
DDNCQMVWWZOMLN-IRLDBZIGSA-N,DDNCQMVWWZOMLN,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,geom_drugs,True,batch4,-2.7567906379699707,0.1367464959621429,5.997557163238525,6.762192249298096,1.633732557296753,1.1931756734848022,0.5463443398475647,0.5463443398475647,0.2307692319154739,0.0,2.233806848526001,0.0,0.000177784168045,7.818911075592041,0.0899018794298172,0.073666401207447,0.4276083111763,0.0,0.0,1.0,10.0,0.0,0.0,0.0,0.2671911418437958,-2.7567906379699707
DDNRJKJHZMTOHY-UHFFFAOYSA-N,DDNRJKJHZMTOHY,COc1ccc(CN2CCCCCC2)cc1Br,geom_drugs,True,batch4,-5.555266857147217,0.3142310678958893,2.7737104892730717,3.0813915729522705,1.719507932662964,0.8841003775596619,1.0,1.0,0.7058823704719543,1.0,1.9808982610702517,0.0,0.0910217612981796,4.17560338973999,0.5077304244041443,0.1154744103550911,1.0,0.0,0.0,9.0,20.0,2.0,2.0,0.0,0.128767117857933,-5.555266857147217
DDNTYJQUXYLCFF-MDWZMJQESA-N,DDNTYJQUXYLCFF,CC(=O)N/N=C(\C)C1COc2ccccc2O1,geom_drugs,True,batch4,-6.587612628936768,0.36037278175354,0.8543567657470703,2.48962926864624,3.072211980819702,0.7635555267333984,1.0,0.9970521926879884,0.8235294222831726,0.0,2.289184331893921,0.0,0.0,5.871618270874023,0.2073739320039749,0.0,0.4114916026592254,0.0,0.0,6.0,20.0,4.0,2.0,0.0,0.2152113914489746,-6.587612628936768
DDRFQBUPPZHABX-UHFFFAOYSA-O,DDRFQBUPPZHABX,CC(C)(C)[NH2+]Cc1ccccc1OCc1cccs1,geom_drugs,True,batch4,-5.364412784576416,0.2642977237701416,2.844228982925415,3.6299681663513184,2.096518993377685,0.9652186632156372,1.0,1.0,0.6842105388641357,1.0,2.0243916511535645,0.0,0.0310586374253034,5.60205602645874,0.3700012564659118,0.1314130425453186,1.0,0.0,0.0,6.0,19.0,1.0,2.0,0.0,0.1937051862478256,-5.364412784576416
DDSOXQVCKMHZQL-UHFFFAOYSA-N,DDSOXQVCKMHZQL,S=C(Nc1cccc(Cl)c1)NC1CCCCC1,geom_drugs,True,batch4,-5.363560199737549,0.2830462753772735,3.009336471557617,3.6578896045684814,1.4817405939102173,0.8629103899002075,1.0,0.9014156460762024,0.6470588445663452,1.0,1.9450722932815552,0.0,0.0,3.4047951698303223,0.4523122012615204,0.0,0.7767124176025391,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1486572176218032,-5.363560199737549
DDUCZHXFLYSHNS-UHFFFAOYSA-N,DDUCZHXFLYSHNS,C=CCNC(=S)N(CC)c1cccc2ccccc12,geom_drugs,True,batch4,-4.708628177642822,0.2580034434795379,4.00387716293335,5.269877433776856,2.3059539794921875,0.9295197129249572,0.9603739976882936,0.7238799929618835,0.5263158082962036,0.0,2.1459174156188965,0.0,0.0,3.4393789768218994,0.0,0.0,0.6532388925552368,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.1344999969005584,-4.708628177642822
DDUKRNBJVBLLQM-UHFFFAOYSA-N,DDUKRNBJVBLLQM,O=C(NC1=NCCS1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch4,-6.080691814422607,0.2903371155261993,2.7858033180236816,4.010007858276367,2.699064016342163,0.8684157729148865,1.0,1.0,0.7222222089767456,0.0,2.3208882808685303,0.0,0.0,4.369565486907959,0.2580427825450897,0.0,0.7454856634140015,0.0,0.0,9.0,26.0,2.0,0.0,0.0,0.0711814388632774,-6.080691814422607
DECPXWOQZCMYMS-UHFFFAOYSA-O,DECPXWOQZCMYMS,C[NH+](C)Cc1cccc(Sc2ccc(Cl)cc2)c1,geom_drugs,True,batch4,-6.519028186798096,0.3094468414783478,0.8743525147438049,2.217653751373291,2.9671995639801025,0.9139785170555116,1.0,1.0,0.8333333134651184,1.0,1.981127142906189,0.0,0.1046214327216148,4.403188705444336,0.536435067653656,0.1502445489168167,1.0,0.0,0.0,4.0,21.0,1.0,1.0,0.0,0.1459250897169113,-6.519028186798096
DENIZCQWEVMAQS-UHFFFAOYSA-N,DENIZCQWEVMAQS,Cc1ccc(NC(=O)Nc2ccccc2)c(Br)c1,geom_drugs,True,batch4,-5.476512908935547,0.3150120973587036,1.3069909811019895,1.3820462226867676,3.1962785720825195,0.8397419452667236,1.0,1.0,0.7777777910232544,0.0,2.1913440227508545,0.0,0.0205587856471538,1.475042462348938,0.6522101759910583,0.0432569533586502,1.0,1.0,0.8468279838562012,7.0,18.0,3.0,2.0,0.0,0.172815129160881,-5.476512908935547
DEOVGLTZRKVEKH-UHFFFAOYSA-N,DEOVGLTZRKVEKH,CCc1cccc(C)c1NC(=O)Cc1ccsc1,geom_drugs,True,batch4,-5.836765766143799,0.2864074110984802,1.457789421081543,2.9587440490722656,2.685380220413208,0.876874566078186,1.0,1.0,0.8333333134651184,0.0,2.235598564147949,0.0,0.0,3.442683696746826,0.0,0.0,1.0,0.0,0.0,12.0,23.0,2.0,1.0,0.0,0.196398913860321,-5.836765766143799
DEPUUJOMVMGWCA-UHFFFAOYSA-N,DEPUUJOMVMGWCA,Cc1ccc(CC(=O)NC2CCSC2=O)cc1,geom_drugs,True,batch4,-5.769996166229248,0.3229626417160034,1.506869196891785,1.5827873945236206,3.3367998600006104,0.8130179047584534,1.0,1.0,0.7647058963775635,0.0,2.108672380447388,0.0,0.0,2.0699334144592285,0.3960918188095093,0.0,0.7079503536224365,0.0,0.0,8.0,20.0,2.0,1.0,0.0,0.1514557898044586,-5.769996166229248
DEQZTKGFXNUBJL-UHFFFAOYSA-N,DEQZTKGFXNUBJL,c1ccc2sc(SNC3CCCCC3)nc2c1,geom_drugs,True,batch4,-5.922916889190674,0.2966680228710174,0.9175920486450196,2.38172459602356,2.9798905849456787,0.8382222056388855,1.0,1.0,0.8823529481887817,1.0,1.9027252197265625,0.0,0.0,1.484398365020752,0.5315297842025757,0.0,1.0,0.0,0.0,1.0,19.0,2.0,0.0,0.0,0.1256655007600784,-5.922916889190674
DETUOSNESIDUDE-CMDGGOBGSA-N,DETUOSNESIDUDE,O=C(/C=C/c1cccs1)NCc1ccccc1,geom_drugs,True,batch4,-5.52155876159668,0.3345416188240051,1.8971107006073,3.5002589225769043,2.533604383468628,0.7968458533287048,1.0,0.9711086750030518,0.7058823704719543,0.0,2.3772618770599365,0.0,0.0,2.8545289039611816,0.6213487386703491,0.0,0.6672016978263855,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.170051708817482,-5.52155876159668
DFDAIVPFRALWTM-VOTSOKGWSA-N,DFDAIVPFRALWTM,Cc1ccc(/C=C/C(=O)Nc2cccnc2)o1,geom_drugs,True,batch4,-5.125603199005127,0.3339530825614929,3.658764362335205,4.983461380004883,2.2221240997314453,0.7478136420249939,0.8835157155990601,0.7716982960700989,0.5882353186607361,1.0,1.8340684175491333,0.0,0.0,5.063347339630127,0.208998829126358,0.0,0.7559478878974915,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1779428422451019,-5.125603199005127
DFHDOCAKFAMCND-UHFFFAOYSA-N,DFHDOCAKFAMCND,CC(Cc1cccs1)NC(=O)c1cccc(Cl)c1,geom_drugs,True,batch4,-5.982875347137451,0.2882373631000519,1.741427302360535,2.999929428100586,2.9408950805664062,0.8728601932525635,1.0,1.0,0.7777777910232544,0.0,2.2713119983673096,0.0,0.0,3.679118633270264,0.0,0.0,0.6824609041213989,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.1949373185634613,-5.982875347137451
DFINPYZFMGDNEW-RIYZIHGNSA-N,DFINPYZFMGDNEW,Cc1cccc(C(=O)N/N=C/c2ccoc2)c1,geom_drugs,True,batch4,-4.773995876312256,0.3700366020202636,0.5991954207420349,1.8947713375091555,3.04822850227356,0.7515698671340942,1.0,0.8932783007621765,0.7647058963775635,0.0,2.3266830444335938,0.0,0.0,2.2216641902923584,0.0,0.0,0.7937740683555603,0.0,0.0,1.0,15.0,3.0,0.0,0.0,0.1473285257816314,-4.773995876312256
DFMPXHLIKGVPRC-UHFFFAOYSA-N,DFMPXHLIKGVPRC,O=C(NCc1ccccc1)Oc1cccc(Cl)c1,geom_drugs,True,batch4,-4.86879301071167,0.3296459913253784,1.142125964164734,2.6739661693573,2.756303071975708,0.8166308403015137,1.0,0.9670400023460388,0.7777777910232544,0.0,2.238032341003418,0.0,0.0203495100140571,2.545677661895752,0.0,0.0452968925237655,0.5640828013420105,0.0,0.0,3.0,17.0,3.0,2.0,0.0,0.3712906241416931,-4.86879301071167
DGLKJFBTPQRYSX-UHFFFAOYSA-N,DGLKJFBTPQRYSX,Cc1cccc(NC(=S)Nn2cnnc2)c1C,geom_drugs,True,batch4,-6.36767578125,0.3435006141662597,0.8296396732330322,1.1564069986343384,2.8464434146881104,0.7849749326705933,1.0,1.0,1.0,0.0,2.112526655197144,0.0,0.0,3.518683671951294,0.5201130509376526,0.0,0.1801510602235794,1.0,0.9587899446487428,15.0,22.0,5.0,1.0,0.0,0.1208511069416999,-6.36767578125
DGUOJACXCFKMRT-UHFFFAOYSA-N,DGUOJACXCFKMRT,CSc1ccc(C(=O)C2CCCN(C)C2)cc1,geom_drugs,True,batch4,-6.721249103546143,0.3072928786277771,0.076717272400856,1.786664962768555,3.4184420108795166,0.8626810312271118,1.0,1.0,0.8823529481887817,0.0,2.3193910121917725,0.0,0.0314024537801742,4.790800094604492,0.0,0.1182373985648155,0.8869732618331909,0.0,0.0,6.0,25.0,2.0,0.0,0.0,0.1490182429552078,-6.721249103546143
DGYBUEOKDOQJOJ-AUWJEWJLSA-N,DGYBUEOKDOQJOJ,O=C(N/N=C\c1cccnc1)c1ccc(Cl)s1,geom_drugs,True,batch4,-4.476891994476318,0.3308895528316498,2.776993751525879,4.030067443847656,2.8906991481781006,0.7611756324768066,0.8744193315505981,0.58201664686203,0.6470588445663452,0.0,2.3495593070983887,0.0,0.0,2.8310248851776123,0.6394981741905212,0.0,0.336528867483139,0.0,0.0,2.0,8.0,3.0,0.0,0.0,0.1220287978649139,-4.476891994476318
DHDKUEHKQOOXKD-DHDCSXOGSA-N,DHDKUEHKQOOXKD,N#C/C(=N/O)c1nc(-c2ccc(F)cc2)cs1,geom_drugs,True,batch4,-4.403936862945557,0.4545604288578033,2.543176889419556,1.7663098573684692,2.510259866714477,0.7096200585365295,0.9932987689971924,0.8442438840866089,0.7058823704719543,0.0,2.3605847358703613,0.0,0.1180142685770988,4.129215717315674,0.947941243648529,0.1464473605155944,1.0,1.0,0.9998798966407776,9.0,15.0,1.0,1.0,0.0386249981820583,0.2040073573589325,-4.403936862945557
DHIQZSISNAEKKJ-UHFFFAOYSA-N,DHIQZSISNAEKKJ,Cc1ccc2[nH]c(=O)cc(C(=O)OC(C)C)c2c1,geom_drugs,True,batch4,-6.036055564880371,0.3215269148349762,1.3699299097061155,1.3816750049591064,3.1466917991638184,0.813132643699646,1.0,1.0,0.8333333134651184,1.0,2.059078931808472,0.0,0.0192077122628688,2.296708345413208,0.0988532081246376,0.0471080057322979,0.2801669239997864,0.0,0.0,7.0,21.0,4.0,2.0,0.0,0.4077751040458679,-6.036055564880371
DHJVUYGFVUBFEN-UHFFFAOYSA-N,DHJVUYGFVUBFEN,O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)s1,geom_drugs,True,batch4,-5.571390628814697,0.2909221053123474,2.83730697631836,3.354243040084839,1.4334012269973757,0.8481146693229675,1.0,1.0,0.7222222089767456,1.0,2.083714485168457,0.0,0.0,4.500765323638916,0.3480681777000427,0.0,0.3271186649799347,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.2099073827266693,-5.571390628814697
DHMHSNRXDUOZCP-UHFFFAOYSA-N,DHMHSNRXDUOZCP,Cc1ccc(NC(=O)c2sc(C)nc2C)c(C)c1,geom_drugs,True,batch4,-5.730338096618652,0.2952016294002533,2.3801374435424805,1.4297302961349487,2.212135076522827,0.8586953282356262,1.0,0.9711086750030518,0.7222222089767456,0.0,2.128399133682251,0.0,0.0,2.215254068374634,0.6694066524505615,0.0,0.2404275834560394,1.0,0.9256256818771362,8.0,19.0,2.0,1.0,0.0,0.1478569954633712,-5.730338096618652
DHSGOTDTFFATSV-UHFFFAOYSA-N,DHSGOTDTFFATSV,O=C1CN(C(=O)c2cnccn2)c2ccccc2N1,geom_drugs,True,batch4,-4.706061840057373,0.3236951529979706,3.67419171333313,2.834566831588745,1.7939531803131104,0.7739641666412354,0.8864452242851257,0.6460495591163635,0.5789473652839661,0.0,2.3055543899536133,0.0,0.0,2.162938356399536,0.6183192133903503,0.0,0.7397658228874207,0.0,0.0,3.0,12.0,4.0,0.0,0.1687777787446975,0.1838980019092559,-4.706061840057373
DHSQDCPQISJTNZ-UHFFFAOYSA-O,DHSQDCPQISJTNZ,O=C1CN=C([NH2+]c2ccccc2)N1Cc1cccs1,geom_drugs,True,batch4,-4.394355297088623,0.3112270832061767,3.4084482192993164,4.191126346588135,1.6116576194763184,0.857691764831543,1.0,0.7935730814933777,0.6315789222717285,0.0,2.3942058086395264,0.0,0.0344486311078071,4.288039207458496,0.4349796175956726,0.0463131815195083,0.5893325209617615,0.0,0.0,3.0,14.0,3.0,0.0,0.0,0.1190834641456604,-4.394355297088623
DHXHBTASCMMTSD-XQRVVYSFSA-N,DHXHBTASCMMTSD,CN1C(=O)/C(=C\c2ccc(Br)s2)C(=O)NC1=S,geom_drugs,True,batch4,-4.268393039703369,0.3232301771640777,3.1284165382385254,4.301399230957031,2.197974681854248,0.7879570126533508,0.9280478358268738,0.7230842709541321,0.6470588445663452,0.0,2.334597587585449,0.0,0.0,4.698007583618164,0.2689605951309204,0.0,0.6123563647270203,0.0,0.0,1.0,12.0,2.0,0.0,0.0,0.1529073864221573,-4.268393039703369
DIBJGOCHXJJHIV-KKXDTOCCSA-N,DIBJGOCHXJJHIV,CC(C)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2,geom_drugs,True,batch4,-5.732593059539795,0.2353451251983642,2.6057584285736084,3.7524142265319824,2.46450424194336,1.0037275552749634,1.0,1.0,0.761904776096344,2.0,1.987607836723328,0.0,0.0,4.441368579864502,0.0,0.0,0.4520385265350342,0.0,0.0,6.0,26.0,2.0,2.0,0.0,0.3111399412155151,-5.732593059539795
DIQQTQFOIIOKAB-UHFFFAOYSA-N,DIQQTQFOIIOKAB,Cc1cccc(NC(=S)NC2CC3C=CC2C3)c1,geom_drugs,True,batch4,-5.565150260925293,0.2770927846431732,3.392639636993408,4.333869934082031,3.1792171001434326,0.8753548264503479,1.0,0.7716982960700989,0.6111111044883728,1.0,1.84866201877594,0.0,0.0,4.626661777496338,0.0,0.0,0.2041548937559127,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1633850932121276,-5.565150260925293
DITCHXSBVQFUCR-UHFFFAOYSA-N,DITCHXSBVQFUCR,Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2cc1Cl,geom_drugs,True,batch4,-5.11709451675415,0.2602770626544952,4.271456718444824,4.903392314910889,1.3396683931350708,1.001118302345276,0.9629845023155212,0.8811323046684265,0.523809552192688,0.0,2.2520551681518555,0.0,0.030956570059061,5.032155513763428,0.3210767209529876,0.0716493353247642,0.360191136598587,0.0,0.0,3.0,15.0,1.0,2.0,0.0,0.173645794391632,-5.11709451675415
DIVFJWGKUCNZLC-UHFFFAOYSA-N,DIVFJWGKUCNZLC,O=C(Nc1ccc2c(c1)OCO2)C1CCCCC1,geom_drugs,True,batch4,-5.617166042327881,0.3089024424552917,3.45997953414917,4.406691074371338,1.7344295978546145,0.8189820647239685,1.0,0.9751774072647096,0.6111111044883728,1.0,2.0797433853149414,0.0,0.0,9.097264289855955,0.0105112213641405,0.0,0.1256925165653228,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.1716755479574203,-5.617166042327881
DIXZWKCCXZNUGS-UHFFFAOYSA-N,DIXZWKCCXZNUGS,O=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-4.745365619659424,0.2678767442703247,3.0998942852020264,4.355531215667725,2.886547327041626,0.8697060942649841,0.9126288890838624,0.7692810893058777,0.6111111044883728,0.0,2.167477607727051,0.0,0.0,3.9326367378234863,0.0,0.0,0.3492095172405243,0.0,0.0,3.0,12.0,2.0,0.0,0.0,0.2369647324085235,-4.745365619659424
DJJVQCGLMLNPSW-UHFFFAOYSA-O,DJJVQCGLMLNPSW,CC1C(=O)C(C)C(c2ccco2)[NH2+]C1c1ccco1,geom_drugs,True,batch4,-5.144096851348877,0.2642209231853485,4.072493553161621,3.398991823196411,2.6018226146698,0.8712831735610962,0.9409895539283752,0.7976417541503906,0.5263158082962036,1.0,2.068632841110229,0.0,0.0,3.797168254852295,0.8159549832344055,0.0,0.1657342165708542,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.1349481493234634,-5.144096851348877
DJMPDRJQNKEUOU-UHFFFAOYSA-N,DJMPDRJQNKEUOU,CC(=O)Nc1sc2c(c1CN1CCCC1)CCCC2,geom_drugs,True,batch4,-6.137759208679199,0.2740723490715027,2.689568996429444,3.781979560852051,2.135206460952759,0.9440573453903198,1.0,1.0,0.6842105388641357,1.0,1.818817377090454,0.0,0.0436995662748813,4.713251113891602,0.0,0.1549291163682937,1.0,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.6407618522644043,-6.137759208679199
DJPRWCZFMGHZRR-UHFFFAOYSA-N,DJPRWCZFMGHZRR,O=C(CCNc1cccc(Cl)c1)c1ccco1,geom_drugs,True,batch4,-5.5559401512146,0.3353360295295715,1.8190762996673584,3.18421483039856,2.3422048091888428,0.7825949788093567,1.0,0.94516521692276,0.7647058963775635,1.0,1.9155446290969849,0.0,0.0,1.5661166906356812,0.5416063070297241,0.0,0.6908789277076721,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1452844738960266,-5.5559401512146
DJPYRDPSMYZPIH-UHFFFAOYSA-N,DJPYRDPSMYZPIH,Cn1cccc1C(=O)NCc1ccc(Cl)cc1,geom_drugs,True,batch4,-5.976922035217285,0.3391512334346771,1.4050095081329346,2.84580397605896,2.6039788722991943,0.790681004524231,1.0,1.0,0.9411764740943908,0.0,2.265937089920044,0.0,0.0,2.445375680923462,0.0,0.0,0.6732851266860962,0.0,0.0,3.0,22.0,3.0,2.0,0.0,0.1451528966426849,-5.976922035217285
DJQMGZNVMINYJS-VQHVLOKHSA-N,DJQMGZNVMINYJS,COc1ccccc1/C=C/CN1CCCCC1,geom_drugs,True,batch4,-6.073529243469238,0.3541785776615143,1.6904393434524536,3.125812292098999,2.225884437561035,0.8548243641853333,1.0,1.0,0.8823529481887817,0.0,2.23621678352356,0.0,0.1265231966972351,3.4963979721069336,0.631884753704071,0.1293327659368515,1.0,0.0,0.0,4.0,27.0,2.0,2.0,0.0,0.170183464884758,-6.073529243469238
DKALJSKWAPJDDK-UHFFFAOYSA-O,DKALJSKWAPJDDK,ClCCN1CC[NH+](c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch4,-5.25836181640625,0.2652380466461181,3.462860107421875,3.041498899459839,2.5473403930664062,0.9723010659217834,1.0,1.0,0.6000000238418579,0.0,2.125595808029175,0.0,0.0134396729990839,6.361593246459961,0.4810627102851867,0.1635517328977584,0.2012301385402679,0.0,0.0,7.0,23.0,2.0,1.0,0.0,0.1090888604521751,-5.25836181640625
DKHHYTUZTUVUMX-UHFFFAOYSA-N,DKHHYTUZTUVUMX,CC(C)N(C(=S)NC1CC2CCC1C2)c1ccccc1,geom_drugs,True,batch4,-2.642908811569214,0.2543496787548065,4.238678932189941,4.949231624603272,1.519492506980896,1.0150537490844729,1.0,0.9014156460762024,0.5,0.0,2.2795114517211914,0.0,0.0,4.762009143829346,0.2755032777786255,0.0,0.7485543489456177,0.0,0.0,3.0,20.0,1.0,1.0,0.0,0.126744657754898,-2.642908811569214
DKHUVPFSHILVQW-UHFFFAOYSA-N,DKHUVPFSHILVQW,O=C(CCl)Nc1cccc(Oc2ccccc2)c1,geom_drugs,True,batch4,-6.090593338012695,0.3121528625488281,1.1212879419326782,1.5244101285934448,2.635584115982056,0.8141935467720032,1.0,1.0,0.8333333134651184,1.0,2.074122428894043,0.0,0.0,4.546651840209961,0.5481961369514465,0.0,0.3509215414524078,0.0,0.0,2.0,21.0,2.0,2.0,0.0,0.1677754670381546,-6.090593338012695
DKMNDHCKWPIRJA-SDQBBNPISA-N,DKMNDHCKWPIRJA,Cc1cc(C)c(C)c(/C=C(/C#N)C(N)=S)c1C,geom_drugs,True,batch4,-5.228841781616211,0.2295682728290558,4.467041969299316,5.087890625,1.546479344367981,0.8491469621658325,0.7568948864936829,0.4944573938846588,0.529411792755127,1.0,1.870144844055176,0.0,0.0,4.219098091125488,0.4307586550712585,0.0,0.5067880749702454,0.0,0.0,3.0,8.0,2.0,1.0,0.0,0.3178904056549072,-5.228841781616211
DKZVHEUAGPYLPQ-UHFFFAOYSA-N,DKZVHEUAGPYLPQ,CC1(C)CC(=O)C=C(Nc2ccc(Br)cc2F)C1,geom_drugs,True,batch4,-6.328207969665527,0.2829022109508514,2.252474546432495,3.583881378173828,2.3015408515930176,0.8631971478462219,1.0,1.0,0.7222222089767456,1.0,1.8768292665481567,0.0,0.0,6.233669281005859,0.0,0.0,0.4938810169696808,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.147250086069107,-6.328207969665527
DLAYDSAYELTMPY-UHFFFAOYSA-N,DLAYDSAYELTMPY,CNC(=O)c1nnc(Cc2ccc(F)cc2)o1,geom_drugs,True,batch4,-5.192920207977295,0.4075097143650055,0.6403400301933289,1.5267823934555054,3.278800249099731,0.7174193263053894,1.0,0.8932783007621765,0.8235294222831726,1.0,2.059161424636841,0.0,0.0450867116451263,2.7259833812713623,0.7062234282493591,0.0476918518543243,0.1467382162809372,0.0,0.0,4.0,16.0,4.0,2.0,0.1069333329796791,0.1296930164098739,-5.192920207977295
DLFIRNWWFGFKSS-LBPRGKRZSA-N,DLFIRNWWFGFKSS,CCN1C(=O)N[C@@H](c2cccs2)C(C(C)=O)=C1C,geom_drugs,True,batch4,-5.571339130401611,0.2818619012832641,3.774522304534912,4.232588291168213,1.6838490962982178,0.8545663356781006,0.9725931882858276,0.7676295638084412,0.6666666865348816,1.0,1.8017557859420776,0.0,0.0029605866875499,6.005561828613281,0.219979241490364,0.0423652604222297,0.6774181127548218,0.0,0.0,6.0,13.0,2.0,1.0,0.0,0.2316340208053589,-5.571339130401611
DLQQWFKDWLMZSI-UHFFFAOYSA-N,DLQQWFKDWLMZSI,C#CC[N+]1(CC#Cc2cccc(C)c2)CCCCC1,geom_drugs,True,batch4,-5.691298007965088,0.261800080537796,0.9081060290336608,2.2930290699005127,3.171912670135498,0.9568745493888856,1.0,1.0,0.7894737124443054,0.0,2.1792514324188232,0.0,0.0,0.5911604166030884,0.948168396949768,0.0,1.0,0.0,0.0,12.0,30.0,1.0,1.0,0.0,0.1607974469661712,-5.691298007965088
DMBBYVLXSFJJQC-UHFFFAOYSA-N,DMBBYVLXSFJJQC,CN1CCN(C(=S)c2ccc(N(C)C)cc2)CC1,geom_drugs,True,batch4,-5.701573371887207,0.290013700723648,1.485575556755066,0.5206891894340515,2.504688024520874,0.9199426770210266,1.0,1.0,0.8333333134651184,0.0,2.170423746109009,0.0,0.0432199388742446,4.574371814727783,0.0,0.138611301779747,0.3158065974712372,0.0,0.0,7.0,22.0,2.0,3.0,0.0,0.1885062754154205,-5.701573371887207
DMBVSNFWJWWDRT-UHFFFAOYSA-N,DMBVSNFWJWWDRT,O=C(Nc1nc2ccsc2c(=O)s1)C1CCC1,geom_drugs,True,batch4,-5.680432319641113,0.3476409614086151,2.1850626468658447,3.203697204589844,2.2034173011779785,0.7669677138328552,1.0,0.5682191252708435,0.7647058963775635,1.0,2.0376851558685303,0.0,0.0,1.9583042860031128,0.3167294561862945,0.0,0.4760167300701141,0.0,0.0,4.0,9.0,4.0,1.0,0.0,0.2418773621320724,-5.680432319641113
DMFMLMYUVNZCFB-UHFFFAOYSA-N,DMFMLMYUVNZCFB,COc1ccc(-n2c(C)cc(=O)[nH]c2=O)cc1,geom_drugs,True,batch4,-7.263316631317139,0.4013029038906097,0.6694522500038147,1.4064569473266602,3.0328547954559326,0.7369462251663208,1.0,1.0,0.9411764740943908,0.0,2.3073501586914062,0.0,0.0432606823742389,2.8125767707824707,0.6735327243804932,0.0449148453772068,1.0,0.0,0.0,9.0,19.0,5.0,1.0,0.0681666657328605,0.1360087394714355,-7.263316631317139
DMFZRWNYDMLYHA-UHFFFAOYSA-N,1-Azabicyclo[2.2.2]oct-3-yl phenylacetate,O=C(Cc1ccccc1)OC1CN2CCC1CC2,labeled,True,batch0|batch4,-6.2311224937438965,0.3396589457988739,0.7982616424560547,2.373263120651245,3.1927969455718994,0.8498924970626831,1.0,1.0,0.9444444179534912,0.0,2.313070058822632,0.0,0.0882864370942115,3.292799711227417,0.4754946231842041,0.0884767174720764,1.0,0.0,0.0,4.0,27.0,3.0,2.0,0.0,0.1315177977085113,-6.2311224937438965
DMHMBXXFJMWFLE-UHFFFAOYSA-O,DMHMBXXFJMWFLE,Cc1ccccc1C[NH+](C)CCc1ccccn1,geom_drugs,True,batch4,-5.486865043640137,0.307060033082962,3.11358642578125,2.3791072368621826,1.828297734260559,0.8904085755348206,1.0,0.949233889579773,0.5555555820465088,0.0,2.35414457321167,0.0,0.0585849992930889,3.858607053756714,0.1975975334644317,0.1305905282497406,0.3033975064754486,0.0,0.0,8.0,20.0,1.0,1.0,0.0,0.1160252541303634,-5.486865043640137
DMJXRYSGXCLCFP-UHFFFAOYSA-N,DMJXRYSGXCLCFP,CC(C)(C)NC(=O)C1Cc2ccccc2CN1,geom_drugs,True,batch4,-5.827557563781738,0.2948304414749145,2.963094711303711,4.027873992919922,2.127880334854126,0.8379641771316528,1.0,0.927359104156494,0.6470588445663452,2.0,1.8154374361038208,0.0,0.0177943743765354,5.601393222808838,0.0,0.1504606753587722,0.4962722361087799,0.0,0.0,7.0,21.0,3.0,1.0,0.0,0.0739192962646484,-5.827557563781738
DNAIQSLCBFLKRQ-UHFFFAOYSA-N,DNAIQSLCBFLKRQ,CC(C)CC(=O)Nc1ccc2c3c(cccc13)CC2,geom_drugs,True,batch4,-5.204704284667969,0.2808903753757477,3.8249318599700928,4.109399795532227,1.1954807043075562,0.8899211287498474,1.0,1.0,0.6315789222717285,0.0,2.1485869884490967,0.0,0.0,3.5425033569335938,0.0,0.0,0.95893657207489,0.0,0.0,4.0,21.0,2.0,0.0,0.0,0.1652211546897888,-5.204704284667969
DNHPSFFFALGDEH-UHFFFAOYSA-N,DNHPSFFFALGDEH,O=C(NCCc1ccccc1)c1ccc(Br)o1,geom_drugs,True,batch4,-4.9543538093566895,0.3326000571250915,0.75703364610672,1.537474274635315,3.2321622371673584,0.7994838953018188,1.0,1.0,0.8823529481887817,0.0,2.35441255569458,0.0,0.0,2.0024068355560303,0.143565833568573,0.0,1.0,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1539499908685684,-4.9543538093566895
DNOXDRQAXFWMTN-UHFFFAOYSA-N,DNOXDRQAXFWMTN,CCCn1c(=O)c2c(c3ccccc31)OCC(=O)N2,geom_drugs,True,batch4,-4.850951671600342,0.2514964938163757,5.046669006347656,5.720823287963867,1.6972143650054932,0.8179211616516113,0.7675226330757141,0.6501182317733765,0.4210526347160339,1.0,1.6821316480636597,0.0,0.0,4.770011901855469,0.2031097412109375,0.0,0.7455919981002808,0.0,0.0,2.0,14.0,2.0,1.0,0.002199999988079,0.1609879285097122,-4.850951671600342
DNOYMPGXCHOGHR-UHFFFAOYSA-N,DNOYMPGXCHOGHR,Cc1ccc(NC(=S)Nc2ccccn2)c(C)c1,geom_drugs,True,batch4,-5.808886528015137,0.2904245257377624,2.859645366668701,4.01714563369751,2.771143913269043,0.8490036129951477,1.0,0.8973469734191895,0.6666666865348816,1.0,1.7703728675842283,0.0,0.0,4.509148120880127,0.0,0.0,0.2447284609079361,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.2042876183986663,-5.808886528015137
DNRQDBDRYNYKIL-UHFFFAOYSA-O,DNRQDBDRYNYKIL,C[NH+](C)CC1CSCCC1(O)c1ccc(Cl)cc1,geom_drugs,True,batch4,-6.035574436187744,0.2587351202964782,3.45684027671814,4.145648956298828,1.5945909023284912,0.948874533176422,1.0,1.0,0.6666666865348816,1.0,1.8882782459259035,0.0,0.0119058620184659,6.2977614402771,0.3107125759124756,0.1311133652925491,0.8869130611419678,0.0,0.0,4.0,19.0,1.0,2.0,0.0,0.1478452384471893,-6.035574436187744
DNTFENGPQCZHEO-UHFFFAOYSA-N,DNTFENGPQCZHEO,O=C1NC(c2ccc3c(c2)OCO3)Oc2ccccc21,geom_drugs,True,batch4,-6.501737117767334,0.3152783215045929,2.769703149795532,4.048289299011231,2.4245564937591557,0.8096917271614075,1.0,0.8454599976539612,0.6499999761581421,1.0,2.094632148742676,0.0,0.0,5.846589088439941,0.244167611002922,0.0,0.6715548038482666,0.0,0.0,3.0,16.0,4.0,4.0,0.0,0.1370719224214553,-6.501737117767334
DNVVZWSVACQWJE-UHFFFAOYSA-N,DNVVZWSVACQWJE,Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,geom_drugs,True,batch4,-4.845432281494141,0.3882150948047638,1.0155445337295532,2.525951385498047,2.8429791927337646,0.7273978590965271,1.0,1.0,0.9411764740943908,1.0,2.087643623352051,0.0,0.0194966495037078,2.29671573638916,0.0,0.0478164851665496,0.7644914388656616,0.0,0.0,3.0,20.0,3.0,2.0,0.1568749994039535,0.2819600999355316,-4.845432281494141
DNXHEGUUPJUMQT-UHFFFAOYSA-N,DNXHEGUUPJUMQT,CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,geom_drugs,True,batch4,-6.379826068878174,0.2644201815128326,3.156024932861328,3.7031772136688232,1.7295163869857788,0.944000005722046,1.0,1.0,0.75,0.0,2.2106528282165527,0.0,0.0,8.252256393432617,0.4630776047706604,0.0,0.7549834251403809,0.0,0.0,8.0,29.0,1.0,0.0,0.0,0.2201541066169738,-6.379826068878174
DOKHQQFXUZLELP-UHFFFAOYSA-N,DOKHQQFXUZLELP,OCC1CCCCN1C(=S)Nc1cccc(Cl)c1,geom_drugs,True,batch4,-5.791651725769043,0.2439919412136078,3.795463085174561,3.109300374984741,0.9012085795402528,0.8975770473480225,0.9441593289375304,0.7076653242111206,0.6111111044883728,2.0,1.915972352027893,0.0,0.0,5.936071872711182,0.6012288928031921,0.0,0.9829190373420716,0.0,0.0,6.0,12.0,2.0,3.0,0.0,0.1892153918743133,-5.791651725769043
DOKPPGVQOZXVAX-UHFFFAOYSA-N,DOKPPGVQOZXVAX,Cc1c(-c2cccs2)[n+](=O)c2c(n1[O-])CCCCC2,geom_drugs,True,batch4,-5.507803440093994,0.2730326950550079,4.696758270263672,4.207250595092773,1.6032027006149292,0.8825806379318237,0.8987582325935364,0.7757669687271118,0.4736842215061188,1.0,1.7112832069396973,0.0,0.0542866438627243,4.760761737823486,0.4159747958183288,0.0998104289174079,0.1413336396217346,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.3832501769065857,-5.507803440093994
DOMXUEMWDBAQBQ-UHFFFAOYSA-O,DOMXUEMWDBAQBQ,C[NH+](CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,geom_drugs,True,batch4,-4.455760955810547,0.2752529382705688,3.5287086963653564,4.751131057739258,2.3822245597839355,1.109304666519165,1.0,1.0,0.5454545617103577,0.0,2.307837009429932,0.0,0.054723110049963,5.015866756439209,0.387328028678894,0.1247895807027816,0.5302189588546753,0.0,0.0,8.0,28.0,1.0,1.0,0.0,0.1899180859327316,-4.455760955810547
DOOQVUHLAZLHPI-UHFFFAOYSA-N,DOOQVUHLAZLHPI,Oc1ccc(Br)cc1CN1CCCCCCC1,geom_drugs,True,batch4,-6.133291721343994,0.3210795521736145,2.9381089210510254,3.77942967414856,1.8390048742294312,0.8814910650253296,1.0,1.0,0.7058823704719543,1.0,1.7028610706329346,0.0,0.103775568306446,2.6246984004974365,0.2051133960485458,0.112727515399456,1.0,1.0,0.789941132068634,10.0,28.0,1.0,2.0,0.0,0.1384975910186767,-6.133291721343994
DOZJCUSOMQAQCC-UHFFFAOYSA-N,DOZJCUSOMQAQCC,Clc1ccc(Cl)c(OCCN2CCOCC2)c1,geom_drugs,True,batch4,-4.938121795654297,0.323630154132843,0.7713770270347595,2.301644802093506,3.2188570499420166,0.8419211506843567,1.0,1.0,0.8823529481887817,0.0,2.422155380249023,0.0,0.0425668656826019,4.2230224609375,0.0,0.1105941459536552,0.3042154908180237,0.0,0.0,2.0,22.0,2.0,1.0,0.0,0.1609592586755752,-4.938121795654297
DPBGOHFPUVYOPM-UHFFFAOYSA-O,DPBGOHFPUVYOPM,C[NH+]1CCC(Oc2ccccc2Sc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch4,-4.02545976638794,0.2586342394351959,4.345090389251709,5.07158088684082,2.236501693725586,1.147555589675903,1.0,1.0,0.5199999809265137,0.0,2.2901651859283447,0.0,0.0186193082481622,4.662990570068359,0.2723405957221985,0.0635884255170822,0.5187315344810486,0.0,0.0,4.0,25.0,2.0,2.0,0.0,0.1414127647876739,-4.02545976638794
DPLLLUXBJYFAKR-UHFFFAOYSA-N,DPLLLUXBJYFAKR,CCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,geom_drugs,True,batch4,-6.263328075408936,0.3268959820270538,0.1731765866279602,1.6638531684875488,3.2776072025299072,0.8073978424072266,1.0,1.0,1.0,0.0,2.318983316421509,0.0,0.0,3.058589458465576,0.0,0.0,0.3937835395336151,1.0,0.4985933005809784,9.0,20.0,3.0,1.0,0.0,0.4858007133007049,-6.263328075408936
DPTAVTYCNALVCD-UHFFFAOYSA-N,DPTAVTYCNALVCD,Cc1coc(=N)n1CC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch4,-6.186196327209473,0.3729176521301269,2.161733388900757,1.522787094116211,2.690145969390869,0.7670537829399109,1.0,1.0,0.7647058963775635,1.0,1.9892669916152956,0.0,0.0563231408596038,4.989541053771973,0.6431881189346313,0.1254264563322067,0.2772503197193146,0.0,0.0,6.0,18.0,2.0,0.0,0.0,0.1552954018115997,-6.186196327209473
DQEVXHMXTRXYND-UHFFFAOYSA-N,DQEVXHMXTRXYND,Cc1ccc2c(c1)=C(c1ccccc1)N(O)CC(=O)N=2,geom_drugs,True,batch4,-4.868715763092041,0.2128670811653137,4.899043560028076,3.715181350708008,0.8830444812774658,0.8672688007354736,0.7279017567634583,0.6719930768013,0.4000000059604645,1.0,1.9009249210357664,0.0,0.0,5.895636558532715,0.864126443862915,0.0,0.1984249353408813,0.0,0.0,3.0,12.0,1.0,0.0,0.0,0.151143193244934,-4.868715763092041
DQFGOUPURYYCII-YBEGLDIGSA-N,DQFGOUPURYYCII,Cc1cc(C)cc(Oc2ccccc2/C=N\O)c1,geom_drugs,True,batch4,-4.561057090759277,0.3168897926807403,2.4730584621429443,3.634989023208618,2.095082521438598,0.8240286707878113,1.0,1.0,0.6666666865348816,0.0,2.340997219085694,0.0,0.0029486885759979,6.691917419433594,0.1096161305904388,0.1243225783109664,0.462959736585617,0.0,0.0,7.0,21.0,1.0,1.0,0.0,0.2941154837608337,-4.561057090759277
DQIAKTVUWOZUBQ-UHFFFAOYSA-N,DQIAKTVUWOZUBQ,CCC(=O)NCc1c(Cl)cccc1-n1cccc1,geom_drugs,True,batch4,-4.681321620941162,0.1973178386688232,4.65938138961792,5.079705715179443,1.1130309104919434,0.8518136143684387,0.6337834596633911,0.5722878575325012,0.3888888955116272,1.0,1.868549108505249,0.0,0.0,6.396711349487305,0.3569802641868591,0.0,1.0,0.0,0.0,1.0,11.0,1.0,1.0,0.0,0.208614319562912,-4.681321620941162
DQOHSEZYXSACCG-UHFFFAOYSA-O,DQOHSEZYXSACCG,C[NH+](C)Cc1ccc(Sc2cccc(Cl)c2)cc1,geom_drugs,True,batch4,-6.39143705368042,0.2797603011131286,0.6415548920631409,1.9390162229537964,3.418126344680786,0.9150967597961426,1.0,1.0,0.7777777910232544,0.0,2.3448007106781006,0.0,0.0172001216560602,6.110113143920898,0.4068345725536346,0.142894446849823,0.4771230220794678,0.0,0.0,5.0,22.0,0.0,0.0,0.0,0.2006035596132278,-6.39143705368042
DQOWDQIAPWGAKS-UHFFFAOYSA-N,DQOWDQIAPWGAKS,O=C(Nc1ccccc1F)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch4,-5.371572017669678,0.2494692951440811,3.375483512878418,4.461478233337402,2.651104688644409,0.9528602361679076,0.9875917434692384,0.8442438840866089,0.5714285969734192,1.0,2.0994203090667725,0.0,0.0,4.153249263763428,0.2608665525913238,0.0,0.2798182964324951,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1533628404140472,-5.371572017669678
DQPVHHGDWRCRCB-UHFFFAOYSA-N,DQPVHHGDWRCRCB,Cn1nnc2cc(C(=O)NC(C)(C)C)ccc21,geom_drugs,True,batch4,-6.118926048278809,0.3296283185482025,2.7357962131500244,2.425319194793701,2.3349645137786865,0.790050208568573,1.0,0.7457547783851624,0.7058823704719543,1.0,2.016197681427002,0.0,0.0,3.870842456817627,0.5124202370643616,0.0,0.307010143995285,0.0,0.0,2.0,13.0,4.0,1.0,0.0,0.1429656744003296,-6.118926048278809
DQTYKRWNTJBXSF-UHFFFAOYSA-N,DQTYKRWNTJBXSF,COc1ccccc1CNc1cc(C)ccn1,geom_drugs,True,batch4,-5.768915176391602,0.39205202460289,0.7080880403518677,2.3391265869140625,3.0193238258361816,0.7958422899246216,1.0,1.0,0.9411764740943908,0.0,2.359305620193481,0.0,0.1261483430862426,2.323413133621216,0.8299961090087891,0.1528656780719757,0.9166343212127686,0.0,0.0,4.0,24.0,3.0,1.0,0.0,0.2155344635248184,-5.768915176391602
DQYNLPXKASWMSL-MHWRWJLKSA-N,DQYNLPXKASWMSL,O=C(N/N=C/c1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch4,-5.118197441101074,0.351948082447052,0.6033623218536377,2.2883362770080566,3.2381339073181152,0.7741361856460571,1.0,0.9151530861854552,0.7777777910232544,0.0,2.3991854190826416,0.0,0.0,3.606642007827759,0.3317221701145172,0.0,0.4141738712787628,0.0,0.0,1.0,14.0,3.0,0.0,0.0,0.1303926557302475,-5.118197441101074
DRVJGXWXKFWETK-UHFFFAOYSA-N,DRVJGXWXKFWETK,CN1CCCC(C(O)(c2ccccc2)c2ccccc2)C1,geom_drugs,True,batch4,-5.479106903076172,0.2235090732574463,4.172168254852295,4.578742027282715,1.255256175994873,1.015885353088379,0.9532556533813475,0.8714034557342529,0.4761904776096344,2.0,1.6305691003799438,0.0,0.0020260929595679,6.937343120574951,0.0,0.1331118643283844,1.0,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.2155790328979492,-5.479106903076172
DSBBDZVNEARMFI-UHFFFAOYSA-N,DSBBDZVNEARMFI,O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)o1,geom_drugs,True,batch4,-5.5490264892578125,0.3203331232070923,2.611367464065552,3.386433362960815,1.973080039024353,0.8168601989746094,1.0,1.0,0.7222222089767456,0.0,2.216561317443848,0.0,0.0,4.384929656982422,0.3565447628498077,0.0,0.4657820165157318,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1850339025259018,-5.5490264892578125
DSENEJPDFNKQJA-UHFFFAOYSA-N,DSENEJPDFNKQJA,O=C(Cn1nc(Cl)nc1Cl)Nc1ccccc1,geom_drugs,True,batch4,-5.68353796005249,0.3672090768814087,1.6127387285232544,3.2471742630004883,2.424868106842041,0.7550681233406067,1.0,0.8430428504943848,0.8823529481887817,0.0,2.1184394359588623,0.0,0.0,3.3251047134399414,0.4215923845767975,0.0,0.2434853464365005,0.0,0.0,3.0,13.0,5.0,1.0,0.0,0.1282166689634323,-5.68353796005249
DSJKDEHDUZKAON-UHFFFAOYSA-N,DSJKDEHDUZKAON,O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CC1,geom_drugs,True,batch4,-5.140903472900391,0.3625384569168091,1.952120661735535,3.35867691040039,2.4513959884643555,0.7608602046966553,1.0,0.7935730814933777,0.7222222089767456,0.0,2.339696168899536,0.0,0.0,7.574352264404297,0.2104102373123169,0.0,0.6740347146987915,0.0,0.0,3.0,14.0,3.0,1.0,0.0044999998062849,0.117106482386589,-5.140903472900391
DSKFGKWELDNZPC-UHFFFAOYSA-N,DSKFGKWELDNZPC,Cc1ccc(N=C2C(=O)Nc3ccc(Br)cc32)cc1,geom_drugs,True,batch4,-7.092257499694824,0.2910510301589966,1.6362569332122805,1.186620593070984,2.345032215118408,0.8478853106498718,1.0,1.0,0.7894737124443054,1.0,2.097104072570801,0.0,0.0,2.069091796875,0.4743937253952026,0.0,0.6678385734558105,0.0,0.0,1.0,19.0,3.0,1.0,0.0,0.1464836448431015,-7.092257499694824
DSKKGRGVRYMTNJ-UHFFFAOYSA-N,DSKKGRGVRYMTNJ,Cc1cc(C)c(C)c(OCCn2ccnc2)c1,geom_drugs,True,batch4,-5.3365349769592285,0.3488757014274597,1.899502635002136,1.6742931604385376,2.663002014160156,0.8211612701416016,1.0,1.0,0.8235294222831726,0.0,2.1555564403533936,0.0,0.0698362961411476,5.212553024291992,0.7855184078216553,0.1922403573989868,0.4581088423728943,0.0,0.0,12.0,26.0,2.0,1.0,0.0,0.1886354386806488,-5.3365349769592285
DSLDSOQPUFCHSI-UHFFFAOYSA-N,DSLDSOQPUFCHSI,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC,geom_drugs,True,batch4,-4.868589401245117,0.2144434303045272,4.498699188232422,3.61708664894104,1.1620304584503174,0.8956559300422668,0.7430973649024963,0.6201061010360718,0.449999988079071,0.0,2.2029614448547363,0.0,0.0,4.707366466522217,0.3105157315731048,0.0,0.4337244033813476,0.0,0.0,1.0,11.0,2.0,0.0,0.0,0.1880354732275009,-4.868589401245117
DSLMUSVXQPOEGD-UHFFFAOYSA-N,DSLMUSVXQPOEGD,CCOC(=O)c1nn(-c2ccccc2)cc1O,geom_drugs,True,batch4,-5.563831806182861,0.3889352679252624,1.941110134124756,3.084399461746216,2.9169280529022217,0.7403870820999146,1.0,0.7976417541503906,0.7647058963775635,0.0,2.231373786926269,0.0,0.0219242647290229,1.4916942119598389,0.5398983359336853,0.045475386083126,1.0,0.0,0.0,6.0,15.0,5.0,2.0,0.0724999979138374,0.1977938860654831,-5.563831806182861
DSOJSZXQRJGBCW-CABCVRRESA-N,DSOJSZXQRJGBCW,N[C@H]1C[C@@H]1c1ccc(-c2cccc(O)c2)cc1,geom_drugs,True,batch4,-7.628104209899902,0.3823274374008178,1.2977571487426758,2.798986434936523,3.1345443725585938,0.7843440771102905,1.0,1.0,0.7647058963775635,1.0,1.850949048995972,0.0,0.1074254885315895,4.475208282470703,0.7181686758995056,0.1613114029169082,0.2727723121643066,0.0,0.0,5.0,23.0,0.0,2.0,0.0,0.1315152645111084,-7.628104209899902
DSQXFDPDIGRXFE-UHFFFAOYSA-N,DSQXFDPDIGRXFE,O=C(Nc1ccc2c(c1)CCC2)c1ccccc1Br,geom_drugs,True,batch4,-5.645559787750244,0.2848888635635376,2.769876718521118,3.244103193283081,1.4926193952560425,0.8803154230117798,1.0,1.0,0.6842105388641357,0.0,2.102613687515259,0.0,0.0,4.402431011199951,0.3628933727741241,0.0,0.2928433418273926,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1371403336524963,-5.645559787750244
DSTZGTMWHFCETE-UHFFFAOYSA-N,DSTZGTMWHFCETE,CCCCNC(=O)N1c2ccccc2CC1C,geom_drugs,True,batch4,-5.746875762939453,0.3251073360443115,1.1437422037124634,2.7161731719970703,2.642301082611084,0.8365304470062256,1.0,1.0,0.8823529481887817,0.0,2.1673216819763184,0.0,0.0387084670364856,3.5231268405914307,0.336366593837738,0.0397321656346321,0.624503493309021,0.0,0.0,11.0,25.0,3.0,1.0,0.0,0.1568028628826141,-5.746875762939453
DSUPUOGOCIFZBG-UHFFFAOYSA-N,DSUPUOGOCIFZBG,O=C(O)c1ccccc1C(=O)Nc1ccccc1,geom_drugs,True,batch4,-4.540232658386231,0.3366425633430481,3.288219690322876,3.397644519805908,1.2591893672943115,0.7647885084152222,0.9490330815315248,0.6938678622245789,0.6666666865348816,1.0,1.8229944705963133,0.0,0.0,4.037156581878662,0.3487997353076935,0.0,0.7785627245903015,0.0,0.0,5.0,11.0,4.0,3.0,0.1066666692495346,0.2024917304515838,-4.540232658386231
DTFSIMUYNDCTMM-UHFFFAOYSA-N,DTFSIMUYNDCTMM,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1,geom_drugs,True,batch4,-4.707795143127441,0.2329869717359542,4.245961666107178,4.323832988739014,1.16693377494812,0.8563441038131714,0.8016635179519653,0.7457547783851624,0.4736842215061188,2.0,2.0578086376190186,0.0,0.0136367073282599,5.3430681228637695,0.3439909517765045,0.042989257723093,1.0,0.0,0.0,6.0,13.0,1.0,2.0,0.0,0.9998977780342102,-4.707795143127441
DTHQZOFZHUGLTI-UHFFFAOYSA-N,DTHQZOFZHUGLTI,COc1ccccc1C(=O)NCc1ccccn1,geom_drugs,True,batch4,-5.804426670074463,0.3303459286689758,0.5391426682472229,2.1618316173553467,3.1053836345672607,0.8025806546211243,1.0,1.0,1.0,0.0,2.286137819290161,0.0,0.0,1.6939706802368164,0.3998456001281738,0.0,0.7232974171638489,0.0,0.0,6.0,24.0,4.0,2.0,0.0,0.1461329758167266,-5.804426670074463
DTICLGUUWFOSFG-UHFFFAOYSA-N,DTICLGUUWFOSFG,O=C(CSC1=NCCS1)Nc1cccc(F)c1,geom_drugs,True,batch4,-5.22679328918457,0.3300193846225738,2.42611312866211,3.793291091918945,2.1408486366271973,0.7895340323448181,1.0,0.6979365348815918,0.7058823704719543,1.0,1.915514349937439,0.0,0.0,3.1343913078308105,0.5200044512748718,0.0,0.5077553987503052,0.0,0.0,6.0,14.0,3.0,1.0,0.0,0.1292373687028885,-5.22679328918457
DTKOFJBVANEEOM-UHFFFAOYSA-N,DTKOFJBVANEEOM,Cc1ccc(CC(=O)Nc2cc(C)on2)cc1,geom_drugs,True,batch4,-5.476246356964111,0.3440802693367004,1.9948142766952517,2.0779857635498047,2.9244513511657715,0.771440863609314,1.0,0.9970521926879884,0.7058823704719543,1.0,1.8308066129684448,0.0,0.0,2.099142551422119,0.592111349105835,0.0,0.6019483208656311,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.163771703839302,-5.476246356964111
DTKPOBDBQAIYNS-UHFFFAOYSA-N,DTKPOBDBQAIYNS,N=c1c2c(n(Cc3ccc(F)cc3)c3c1CCC3)CCC2,geom_drugs,True,batch4,-2.678609132766724,0.1730038523674011,6.331571578979492,7.075218200683594,3.2893407344818115,0.9479569792747498,0.3865547776222229,0.2731721699237823,0.190476194024086,1.0,1.7986801862716677,0.0,0.1617694050073623,3.244074821472168,0.650486171245575,0.1618479937314987,1.0,0.0,0.0,1.0,5.0,1.0,0.0,0.0,0.1468873620033264,-2.678609132766724
DTMHRJCHFFJPMM-UHFFFAOYSA-N,DTMHRJCHFFJPMM,Cc1cccc(NC(=S)NCc2ccco2)n1,geom_drugs,True,batch4,-5.001753807067871,0.3246332108974457,3.3673441410064697,4.268867015838623,1.702604055404663,0.7867527008056641,0.9699826836586,0.6719930768013,0.6470588445663452,1.0,2.0210120677948,0.0,0.0,4.86557149887085,0.1630359888076782,0.0,0.950665295124054,0.0,0.0,5.0,13.0,3.0,0.0,0.0,0.3151357769966125,-5.001753807067871
DTRBQWTUSDMRHH-UHFFFAOYSA-N,DTRBQWTUSDMRHH,S=C(NCc1cccs1)Nc1ccc(Br)cc1Cl,geom_drugs,True,batch4,-5.450320720672607,0.2775200307369232,0.6411542296409607,2.1703691482543945,3.321568965911865,0.8987526893615723,1.0,0.9808375239372252,0.8333333134651184,0.0,2.359522819519043,0.0,0.0,2.5061817169189453,0.0,0.0,0.2270102649927139,0.0,0.0,7.0,17.0,2.0,2.0,0.0,0.1468679904937744,-5.450320720672607
DTTXUIRLYICZHO-UHFFFAOYSA-N,DTTXUIRLYICZHO,O=C(NC1CCCC1)c1ccc2nc[nH]c2c1,geom_drugs,True,batch4,-5.688275337219238,0.3499128222465515,1.2703884840011597,1.2903157472610474,2.743080377578736,0.7641290426254272,1.0,1.0,0.8235294222831726,1.0,1.9195165634155276,0.0,0.0,1.5742301940917969,0.4291744232177734,0.0,0.8455880880355835,0.0,0.0,2.0,22.0,2.0,2.0,0.0,0.0849974676966667,-5.688275337219238
DUBOCRZVGGGQSK-UHFFFAOYSA-N,DUBOCRZVGGGQSK,CCOc1ccc(N=C2SCCCN2C)cc1,geom_drugs,True,batch4,-5.725792407989502,0.3181465864181518,1.4723820686340332,2.761540412902832,2.7107186317443848,0.8438422679901123,1.0,0.9711086750030518,0.8235294222831726,0.0,2.3182477951049805,0.0,0.0328658074140548,4.339630603790283,0.0,0.0909463167190551,0.1092200502753257,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.1698290705680847,-5.725792407989502
DUDFYHSDBANYJX-UHFFFAOYSA-N,DUDFYHSDBANYJX,Cn1ccnc1SCC(=O)N1CCc2ccccc21,geom_drugs,True,batch4,-6.04753303527832,0.3266880512237549,1.4643267393112185,2.8633649349212646,2.927672863006592,0.8703942894935608,1.0,1.0,0.7894737124443054,0.0,2.128171443939209,0.0,0.0828783810138702,4.363853454589844,0.4476411640644073,0.1162813827395439,1.0,0.0,0.0,2.0,20.0,3.0,1.0,0.0,0.145213320851326,-6.04753303527832
DUEWUNYSGOOXBJ-UHFFFAOYSA-N,DUEWUNYSGOOXBJ,Cc1cc(C)n(CC(=O)c2cccc(N)c2)n1,geom_drugs,True,batch4,-6.206299304962158,0.3340080380439758,1.402969479560852,1.0928874015808103,2.761551141738892,0.7843154072761536,1.0,1.0,0.8235294222831726,1.0,2.028605461120605,0.0,0.0,1.071406602859497,0.8283905386924744,0.0,1.0,0.0,0.0,6.0,22.0,3.0,1.0,0.011374999769032,0.1436087042093277,-6.206299304962158
DUGBBMPNICBQMZ-UHFFFAOYSA-N,DUGBBMPNICBQMZ,CC(O)(C#CCN1CCCCCC1)c1ccccc1,geom_drugs,True,batch4,-6.500859260559082,0.2908075749874115,1.4517054557800293,1.1586419343948364,2.5400986671447754,0.9550394415855408,1.0,1.0,0.8421052694320679,0.0,2.17831039428711,0.0,0.063688613474369,4.835813999176025,0.5252175331115723,0.124334767460823,0.197678342461586,1.0,0.6685433983802795,11.0,28.0,2.0,2.0,0.0,0.3545112609863281,-6.500859260559082
DVEKGFXPMYGORX-UHFFFAOYSA-N,DVEKGFXPMYGORX,Fc1ccc(CNC(=S)NC2CCCC2)cc1,geom_drugs,True,batch4,-6.042460441589356,0.3000288605690002,1.3439956903457642,2.6058096885681152,3.109596490859986,0.8327168226242065,1.0,0.9220743179321288,0.7647058963775635,1.0,1.9468142986297607,0.0,0.0,3.193390369415283,0.0,0.0,0.5785260200500488,0.0,0.0,8.0,18.0,2.0,2.0,0.0,0.264949232339859,-6.042460441589356
DVJRBENVECQQBY-UHFFFAOYSA-N,DVJRBENVECQQBY,COc1ccc(NC(=O)c2sccc2C)cn1,geom_drugs,True,batch4,-5.198723793029785,0.3568627834320068,2.20499849319458,3.690769910812378,2.362654447555542,0.7679426670074463,1.0,0.9192217588424684,0.7647058963775635,0.0,2.305243968963623,0.0,0.0,2.8599796295166016,0.7398512363433838,0.0,0.6496599316596985,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.1415146589279174,-5.198723793029785
DVQPJJRULICNLY-UHFFFAOYSA-N,DVQPJJRULICNLY,CN1CCN(C(=O)Nc2cccc3ccccc23)CC1,geom_drugs,True,batch4,-5.542624473571777,0.2833342552185058,2.130650997161865,3.615187644958496,2.4103012084960938,0.9174193739891052,1.0,1.0,0.699999988079071,0.0,2.382946252822876,0.0,0.0267139635980129,1.9026832580566408,0.2823218405246734,0.0813768804073333,0.894926130771637,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.1481709033250808,-5.542624473571777
DVSTXZJFAIQFFI-UHFFFAOYSA-N,DVSTXZJFAIQFFI,CNC(=O)Cn1nc(C)c2ccccc2c1=O,geom_drugs,True,batch4,-5.073832988739014,0.3622036874294281,2.869314193725586,1.953103184700012,1.9338313341140747,0.7514551877975464,0.9682974219322203,0.6460495591163635,0.7058823704719543,0.0,2.138678789138794,0.0,0.0,2.1166656017303467,0.6114594340324402,0.0,0.7100210785865784,0.0,0.0,1.0,12.0,5.0,1.0,0.066500000655651,0.1557791978120803,-5.073832988739014
DVUXMFATTBHEKQ-UHFFFAOYSA-N,DVUXMFATTBHEKQ,Cc1cccc(C)c1NC(=S)N1CCCN(C)CC1,geom_drugs,True,batch4,-5.60101318359375,0.2612440288066864,3.3127706050872803,4.258053302764893,2.509810447692871,0.9751111268997192,1.0,0.9054843187332152,0.5789473652839661,1.0,2.098730087280273,0.0,0.027717538177967,0.7263599038124084,0.994458258152008,0.1279691457748413,1.0,0.0,0.0,8.0,22.0,3.0,3.0,0.0,0.2284922003746032,-5.60101318359375
DVXLJRIMIBFTSS-UHFFFAOYSA-N,DVXLJRIMIBFTSS,Oc1ccccc1C1=NCCNC(C(F)(F)C(F)F)=C1,geom_drugs,True,batch4,-5.716451168060303,0.3141359388828277,3.296067714691162,2.801871061325073,2.658897638320923,0.8276416063308716,1.0,0.9929835200309752,0.6499999761581421,0.0,2.378649473190308,0.0,0.002017730847001,5.560155868530273,0.4867517948150635,0.0081218471750617,0.7642771601676941,1.0,0.4303086698055267,5.0,18.0,2.0,2.0,0.0,0.1212975829839706,-5.716451168060303
DWFKLWSUAGGBQY-POHAHGRESA-N,DWFKLWSUAGGBQY,CC(C)CN1C(=O)/C(=C/c2ccco2)NC1=S,geom_drugs,True,batch4,-6.339879035949707,0.3246901333332062,3.354387760162353,4.415307998657227,2.2686426639556885,0.7966451644897461,1.0,0.7498234510421753,0.6470588445663452,1.0,1.9068787097930908,0.0,0.0,3.934716701507568,0.3660547137260437,0.0,0.9966096878051758,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1388477236032486,-6.339879035949707
DWFLDKKKMBGQST-UHFFFAOYSA-N,DWFLDKKKMBGQST,Cc1ccc(S(=O)(=O)C2C3CCCC2C3Cl)cc1,geom_drugs,True,batch4,-5.999656200408936,0.2810619175434112,0.4093071222305298,1.705908179283142,3.373442888259888,0.8894910216331482,1.0,1.0,0.9444444179534912,0.0,2.16839337348938,0.0,0.0,2.716796398162842,0.0,0.0,0.6598606109619141,0.0,0.0,9.0,28.0,2.0,0.0,0.0,0.1339785754680633,-5.999656200408936
DWFORFCPZMZURG-UHFFFAOYSA-N,DWFORFCPZMZURG,c1cc2c(c(NCc3ccncc3)c1)CCCC2,geom_drugs,True,batch4,-5.1257195472717285,0.3025319576263428,1.7255901098251345,3.137701988220215,2.6630330085754395,0.8452759981155396,1.0,1.0,0.7777777910232544,0.0,2.1591925621032715,0.0,0.0,2.695107936859131,0.3379327654838562,0.0,1.0,0.0,0.0,12.0,26.0,1.0,1.0,0.0,0.1037245914340019,-5.1257195472717285
DWLDQGOJXWJQSP-UHFFFAOYSA-N,DWLDQGOJXWJQSP,N#Cc1cccc(NC(=O)Nc2cccs2)c1,geom_drugs,True,batch4,-5.342327117919922,0.3476648032665252,2.671830177307129,3.719351768493652,2.855921983718872,0.7423655986785889,0.8987113237380981,0.6938678622245789,0.6470588445663452,1.0,1.765161156654358,0.0,0.0122494166716933,4.723983287811279,0.0,0.0437834858894348,0.4113390743732452,0.0,0.0,4.0,12.0,3.0,1.0,0.0615000016987323,0.1599209308624267,-5.342327117919922
DWMGTAMLISZLQV-UHFFFAOYSA-N,DWMGTAMLISZLQV,COc1ccccc1Nc1nc(C)cc(=O)[nH]1,geom_drugs,True,batch4,-6.1034698486328125,0.3653221130371094,2.502048969268799,3.807013511657715,2.1448287963867188,0.7450322508811951,1.0,0.8195165395736694,0.8235294222831726,1.0,1.8159276247024536,0.0,0.0,2.6167728900909424,0.0,0.0,0.6125642657279968,0.0,0.0,6.0,15.0,5.0,1.0,0.1168333366513252,0.2046325653791427,-6.1034698486328125
DWORARQWIXXBCR-UHFFFAOYSA-N,DWORARQWIXXBCR,Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1,geom_drugs,True,batch4,-3.903008699417114,0.1997272968292236,5.339651584625244,5.997172355651856,1.587189793586731,1.01442289352417,0.7813069820404053,0.6938678622245789,0.3913043439388275,0.0,2.1136298179626465,0.0,0.0,5.24199104309082,0.4102630615234375,0.0,1.0,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.2654675841331482,-3.903008699417114
DWOZBVPZDFQNFG-UHFFFAOYSA-N,DWOZBVPZDFQNFG,CCC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1,geom_drugs,True,batch4,-4.553462028503418,0.299609512090683,4.164525032043457,5.165086269378662,2.173275947570801,0.8323153853416443,0.9573243260383606,0.9014156460762024,0.529411792755127,0.0,2.336893081665039,0.0,0.0,8.98885440826416,0.0,0.0,0.7095803618431091,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.167169764637947,-4.553462028503418
DWSWSMYKBIKIDC-UHFFFAOYSA-N,DWSWSMYKBIKIDC,COc1ccc(C(=S)NC2CCCCC2)cc1,geom_drugs,True,batch4,-5.252563953399658,0.2844901084899902,3.097388982772827,3.2635231018066406,1.082345724105835,0.8600716590881348,1.0,0.8454599976539612,0.7058823704719543,1.0,2.0574822425842285,0.0,0.0,3.817673444747925,0.519908607006073,0.0,1.0,0.0,0.0,6.0,16.0,2.0,2.0,0.0,0.1867889016866684,-5.252563953399658
DWYQPKQNLRVVBQ-UHFFFAOYSA-N,DWYQPKQNLRVVBQ,CSc1ccccc1NC(=O)Cc1ccccc1,geom_drugs,True,batch4,-6.174135208129883,0.2968606054782867,0.7964957356452942,1.4542114734649658,3.0657830238342285,0.8555412292480469,1.0,1.0,0.9444444179534912,0.0,2.151874303817749,0.0,0.0,1.4396857023239136,0.6554202437400818,0.0,0.6694652438163757,0.0,0.0,9.0,25.0,2.0,1.0,0.0,0.1926256716251373,-6.174135208129883
DWYXYEGVRRVARQ-UHFFFAOYSA-N,DWYXYEGVRRVARQ,FC(F)(F)c1ccccc1CNCc1ccncc1,geom_drugs,True,batch4,-6.360903739929199,0.3418935537338257,1.753343939781189,1.6198269128799438,2.459794282913208,0.8234552145004272,1.0,1.0,0.8421052694320679,0.0,2.2881298065185547,0.0,0.0576793551445007,1.9269723892211916,0.364713966846466,0.0864917635917663,1.0,1.0,0.2526512145996094,14.0,22.0,1.0,1.0,0.0,0.1285870671272277,-6.360903739929199
DXCOCPOTYURGHS-NTUHNPAUSA-N,DXCOCPOTYURGHS,Cc1cc2c(cc1C)/C(=C\C(N)=O)NC(C)(C)C2,geom_drugs,True,batch4,-6.563394546508789,0.2775634527206421,3.5208539962768555,4.27640438079834,1.8570832014083865,0.8743225932121277,1.0,1.0,0.6111111044883728,1.0,1.8692985773086548,0.0,0.0,6.195967674255371,0.381355732679367,0.0,0.8160439729690552,0.0,0.0,7.0,22.0,0.0,1.0,0.0,0.1542703211307525,-6.563394546508789
DXCUIWONFGQEOF-UHFFFAOYSA-N,DXCUIWONFGQEOF,Cn1c(CN2CCOCC2)c(C#N)c2ccccc21,geom_drugs,True,batch4,-2.770009756088257,0.3550045788288116,4.555784225463867,3.966477632522583,0.3043393492698669,0.8680716753005981,1.0,0.9014156460762024,0.5789473652839661,0.0,2.3508872985839844,0.0,0.143336996436119,3.492725610733032,0.5033990144729614,0.1464406996965408,1.0,0.0,0.0,4.0,20.0,3.0,3.0,0.0,0.1352470070123672,-2.770009756088257
DXFVFPJVWXQHLI-UHFFFAOYSA-N,DXFVFPJVWXQHLI,O=C(Cc1cccs1)NCc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-5.9002203941345215,0.2910590171813965,1.7534898519515991,3.1365764141082764,2.717591524124145,0.8669247031211853,1.0,1.0,0.7777777910232544,0.0,2.3508331775665283,0.0,0.0,3.222857713699341,0.0,0.0,0.7774795293807983,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1472245007753372,-5.9002203941345215
DXMLQSKFMBOHIH-UHFFFAOYSA-N,DXMLQSKFMBOHIH,CSc1ncccc1C(=O)Nc1ccc(F)c(F)c1F,geom_drugs,True,batch4,-5.516108989715576,0.2648435235023498,3.4199254512786865,4.420060634613037,2.2842113971710205,0.8344659209251404,0.863579511642456,0.7202317118644714,0.6000000238418579,1.0,2.071074962615967,0.0,0.0,5.070405960083008,0.1685020476579666,0.0,0.3849207758903503,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.168657898902893,-5.516108989715576
DXQVWMNDXMHOIX-UHFFFAOYSA-O,DXQVWMNDXMHOIX,Fc1ccc(CC[NH2+]Cc2cccc(Cl)c2)cc1,geom_drugs,True,batch4,-5.891326904296875,0.297358900308609,2.2821333408355717,3.3871920108795166,2.136197566986084,0.8642007112503052,1.0,0.995836079120636,0.6666666865348816,1.0,1.761600136756897,0.0,0.0332407727837562,4.945065021514893,0.2684893608093261,0.142342671751976,1.0,0.0,0.0,3.0,18.0,1.0,1.0,0.0,0.1560490429401397,-5.891326904296875
DXSBLFMKEXSCHT-UHFFFAOYSA-N,DXSBLFMKEXSCHT,O=C(Nc1nc2ccccc2s1)N1CCOCC1,geom_drugs,True,batch4,-5.473202705383301,0.3234753608703613,3.006490707397461,3.9693820476531982,2.805223226547241,0.7993404865264893,0.986270546913147,0.6938678622245789,0.6666666865348816,1.0,2.045870065689087,0.0,0.0093392366543412,5.033618927001953,0.2951533496379852,0.0432895496487617,0.7489148378372192,0.0,0.0,4.0,11.0,3.0,0.0,0.0,0.1595337390899658,-5.473202705383301
DXSIYPPRTKDPLY-UHFFFAOYSA-N,DXSIYPPRTKDPLY,CC1(C)Cc2c(sc3ncnc(NN)c23)CO1,geom_drugs,True,batch4,-5.344905853271484,0.3175389766693115,4.20652961730957,4.674843311309815,1.2666617631912231,0.7751111388206482,0.9054374098777772,0.8495286703109741,0.529411792755127,1.0,2.041965246200561,0.0,0.0,5.2420501708984375,0.4115066528320312,0.0,1.0,0.0,0.0,5.0,18.0,1.0,2.0,0.0435333326458931,0.1269209086894989,-5.344905853271484
DXVFTLNRWLEHIB-UHFFFAOYSA-N,DXVFTLNRWLEHIB,O=S(=O)(NC(=S)c1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch4,-5.777484893798828,0.2615606486797333,4.236928462982178,4.187971591949463,1.382115602493286,0.8478566408157349,0.8210479021072388,0.6460495591163635,0.4736842215061188,0.0,2.3656699657440186,0.0,0.0116255730390548,5.529951572418213,0.0,0.090334840118885,0.316260427236557,0.0,0.0,3.0,12.0,1.0,1.0,0.0,0.109010100364685,-5.777484893798828
DXVKZDBYLFVMFB-UHFFFAOYSA-N,DXVKZDBYLFVMFB,CC(=O)Nc1ccc(Oc2ncccn2)cc1,geom_drugs,True,batch4,-5.712772846221924,0.3876723349094391,0.6118693947792053,1.4651861190795898,3.182492733001709,0.730695366859436,1.0,0.8932783007621765,0.8235294222831726,1.0,1.9444985389709477,0.0,0.0240958090871572,3.1301944255828857,0.0,0.0482503622770309,0.153339684009552,0.0,0.0,3.0,16.0,4.0,2.0,0.0548000000417232,0.1941425502300262,-5.712772846221924
DXWYPOLRGKWBOK-UHFFFAOYSA-N,DXWYPOLRGKWBOK,CC(C)(C)c1ccc(COn2ccnc2)cc1,geom_drugs,True,batch4,-6.169960021972656,0.377884179353714,0.1043846234679222,1.8018386363983157,3.413416147232056,0.8239713311195374,1.0,1.0,1.0,1.0,1.95612907409668,0.0,0.1606308221817016,4.046732425689697,0.6138714551925659,0.1921636909246444,0.5255361199378967,0.0,0.0,7.0,26.0,3.0,1.0,0.0,0.1914504319429397,-6.169960021972656
DYJKVFUFDARUDO-UHFFFAOYSA-O,DYJKVFUFDARUDO,CCCCCCN1C2=NCC[NH+]2c2ccccc21,geom_drugs,True,batch4,-4.946078300476074,0.2790136039257049,4.269105911254883,4.46481990814209,1.2222275733947754,0.8863655924797058,1.0,0.953302562236786,0.5,1.0,2.0252275466918945,0.0,0.0148536739870905,5.40585994720459,0.3939327001571655,0.0501341111958026,0.8112820386886597,0.0,0.0,5.0,22.0,1.0,0.0,0.0,0.1534369736909866,-4.946078300476074
DYTTXXJDSOOLPC-UHFFFAOYSA-N,DYTTXXJDSOOLPC,C=CCC(C#Cc1ccccc1)[N+](C)(C)CC=C,geom_drugs,True,batch4,-2.7234816551208496,0.2657980322837829,2.734362363815308,3.917370319366455,2.1462693214416504,0.9379785060882568,1.0,1.0,0.7222222089767456,0.0,2.217045307159424,0.0,0.0,5.005326271057129,0.1650449186563491,0.0,0.7743733525276184,0.0,0.0,1.0,22.0,1.0,0.0,0.0,0.2400473654270172,-2.7234816551208496
DYYCEOPBEBBQND-NTEUORMPSA-N,DYYCEOPBEBBQND,CC1C/C(=N\NC(N)=S)c2cc(Cl)ccc2S1,geom_drugs,True,batch4,-5.119506359100342,0.2767884731292724,4.373586177825928,4.580004692077637,0.846722424030304,0.8317132592201233,0.9045384526252748,0.7554835677146912,0.6470588445663452,1.0,1.9566445350646973,0.0,0.0,6.571323871612549,0.4391440749168396,0.0,0.9407084584236144,0.0,0.0,3.0,12.0,1.0,0.0,0.0,0.1825290471315384,-5.119506359100342
DZCQBSKDIIAQHT-UHFFFAOYSA-N,DZCQBSKDIIAQHT,CC1C(=O)CC(c2ccccc2)N(C)C1c1ccccc1,geom_drugs,True,batch4,-5.1177287101745605,0.2910676896572113,4.046271800994873,4.220668792724609,1.081885814666748,0.9948673844337464,1.0,1.0,0.523809552192688,0.0,2.127110481262207,0.0,0.0773609206080436,3.4090123176574707,0.6014215350151062,0.0782104581594467,1.0,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.1355112493038177,-5.1177287101745605
DZEQJYIKROSGBK-UHFFFAOYSA-N,DZEQJYIKROSGBK,CSc1ccccc1NC(=O)Nc1ccccc1,geom_drugs,True,batch4,-5.996983528137207,0.3143889009952545,1.02385675907135,2.2751331329345703,3.242588758468628,0.8370178937911987,1.0,1.0,0.8333333134651184,0.0,2.186389923095703,0.0,0.015545661561191,2.182687520980835,0.1601172536611557,0.0402721427381038,0.7119328379631042,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.212262749671936,-5.996983528137207
DZYUAAHPVDFFEQ-UHFFFAOYSA-N,DZYUAAHPVDFFEQ,Cc1cccc(C)c1NC(=O)C1CCCNC1,geom_drugs,True,batch4,-6.227583885192871,0.3284763097763061,1.1431143283843994,1.29443359375,2.819254159927368,0.8345233201980591,1.0,1.0,0.8235294222831726,0.0,2.135164260864258,0.0,0.0434730909764766,5.430441856384277,0.3519292771816253,0.150785744190216,0.1698963493108749,0.0,0.0,11.0,25.0,2.0,2.0,0.0,0.1486005336046219,-6.227583885192871
FAFGMQCNKUOQTF-UHFFFAOYSA-N,FAFGMQCNKUOQTF,CSCCCNC(=S)N1CCc2ccccc2C1,geom_drugs,True,batch4,-5.152712821960449,0.2653407454490661,2.540692090988159,3.818798542022705,2.748223781585694,0.9399282932281494,1.0,0.8535974025726318,0.6111111044883728,0.0,2.2822539806365967,0.0,0.0,2.991420269012451,0.0,0.0,0.6182288527488708,0.0,0.0,8.0,20.0,2.0,2.0,0.0,0.1639706939458847,-5.152712821960449
FAXKXHAKIRWLES-UHFFFAOYSA-N,FAXKXHAKIRWLES,Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(=O)[nH]1,geom_drugs,True,batch4,-7.026727199554443,0.3109174966812134,0.9266558289527892,1.4145795106887815,3.0423061847686768,0.8159999847412109,1.0,1.0,0.9444444179534912,1.0,1.641753315925598,0.0,0.0,2.543221950531006,0.2741835713386535,0.0,0.7377544045448303,0.0,0.0,4.0,18.0,4.0,2.0,0.0,0.2146177142858505,-7.026727199554443
FAXMGCOVVOJXQG-UHFFFAOYSA-N,FAXMGCOVVOJXQG,COc1ccc(NC(=O)c2coc(C)c2)cc1,geom_drugs,True,batch4,-5.237703800201416,0.3688078820705414,0.7767314314842224,1.2604773044586182,2.930600643157959,0.7530896067619324,1.0,1.0,0.8823529481887817,0.0,2.3316471576690674,0.0,0.0,2.447354793548584,0.0,0.0,0.3826112449169159,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1574156284332275,-5.237703800201416
FBJRREFDCCSERP-BQYQJAHWSA-N,FBJRREFDCCSERP,O=C(/C=C/c1ccccc1Cl)NCc1ccco1,geom_drugs,True,batch4,-5.783874034881592,0.3074113428592682,2.893716096878052,3.6869242191314697,1.6328414678573608,0.8212186098098755,1.0,0.9070757627487184,0.6666666865348816,1.0,1.90414035320282,0.0,0.0,4.072147369384766,0.4176558256149292,0.0,0.5701262950897217,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.3879465162754059,-5.783874034881592
FBKWTPTXNAWJMT-UHFFFAOYSA-N,FBKWTPTXNAWJMT,OC1(c2cccs2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCC2,geom_drugs,True,batch4,-5.984827995300293,0.2433675527572631,3.780714273452759,2.799170017242432,1.175365686416626,1.0287024974822998,1.0,1.0,0.5909090638160706,1.0,2.09937071800232,0.0,0.0,4.469264507293701,0.6191601753234863,0.0,0.397409588098526,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1212344840168953,-5.984827995300293
FBLFTTGITNFUOX-UHFFFAOYSA-N,FBLFTTGITNFUOX,N#CCNC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch4,-4.393143177032471,0.1784809678792953,4.525445938110352,4.740413188934326,1.0908643007278442,0.8488028645515442,0.5517774224281311,0.3469339311122894,0.3499999940395355,1.0,1.9465211629867556,0.0,0.0,4.28388261795044,0.2125386148691177,0.0,0.4266431927680969,0.0,0.0,1.0,6.0,3.0,2.0,0.0264999996870756,0.1217496246099472,-4.393143177032471
FBLIPIFFUYCEGY-UHFFFAOYSA-N,FBLIPIFFUYCEGY,c1ccc2c(N3CCCCC3)nc(N3CCCCC3)nc2c1,geom_drugs,True,batch4,-4.374183654785156,0.2474941164255142,4.558890342712402,4.4521989822387695,0.8162476420402527,1.0328601598739624,0.9861973524093628,0.7757669687271118,0.4545454680919647,1.0,2.0710599422454834,0.0,0.0174108780920505,4.3524169921875,0.2304870337247848,0.0485337041318416,0.8377116322517395,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1161917150020599,-4.374183654785156
FBNMNJLSOXDEEC-UHFFFAOYSA-O,FBNMNJLSOXDEEC,C[NH+](C)CC1CSCCC1(O)c1ccccc1Cl,geom_drugs,True,batch4,-6.181182861328125,0.2588116824626922,2.8241333961486816,3.7000885009765625,1.977723240852356,0.9375197291374208,1.0,1.0,0.7777777910232544,1.0,1.717020034790039,0.0,0.0064544384367764,6.205611228942871,0.0,0.1235122233629226,0.9378990530967712,0.0,0.0,6.0,21.0,1.0,1.0,0.0,0.3256131112575531,-6.181182861328125
FBPBNQZAYPVJBT-UHFFFAOYSA-N,FBPBNQZAYPVJBT,CCCCNC(=S)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,-4.174875259399414,0.3019433319568634,2.412179470062256,3.810378313064575,2.413036584854126,0.8463655710220337,1.0,0.949233889579773,0.6666666865348816,0.0,2.192555427551269,0.0,7.340257434407249e-05,7.365182399749756,0.1407303214073181,0.0112294219434261,0.3756573796272278,0.0,0.0,6.0,20.0,2.0,2.0,0.0,0.2605850994586944,-4.174875259399414
FBSKDHFNPLQNGJ-UHFFFAOYSA-O,FBSKDHFNPLQNGJ,N#CCC[NH2+]CC1(c2ccccc2)CCCC1,geom_drugs,True,batch4,-6.080899715423584,0.3052325248718261,1.160262107849121,2.2287752628326416,3.28257417678833,0.8619928359985352,1.0,1.0,0.8235294222831726,1.0,2.014645338058472,0.0,0.0482734702527523,4.315937519073486,0.0,0.1318096071481704,0.379689484834671,0.0,0.0,7.0,29.0,1.0,1.0,0.0,0.3158540725708008,-6.080899715423584
FBTGUJKTSWDXFD-UHFFFAOYSA-N,FBTGUJKTSWDXFD,O=C(NCc1ccncc1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch4,-5.256374359130859,0.3284684717655182,2.1091907024383545,3.512899875640869,2.522205114364624,0.8051899671554565,1.0,0.9946199655532836,0.7142857313156128,0.0,2.4392755031585693,0.0,0.0,3.7139101028442383,0.0,0.0,1.0,0.0,0.0,7.0,18.0,3.0,1.0,0.0,0.2127541601657867,-5.256374359130859
FBTRVJNGOHVSTK-UHFFFAOYSA-N,FBTRVJNGOHVSTK,O=C(Nc1ccc(F)cc1)Nc1cccnc1Cl,geom_drugs,True,batch4,-5.351876735687256,0.3655686676502228,1.4589452743530271,2.782125234603882,2.971485376358032,0.7686881422996521,1.0,0.9548940062522888,0.8333333134651184,0.0,2.2071101665496826,0.0,0.0206671115010976,3.5545754432678223,0.0,0.0426540300250053,0.277791678905487,0.0,0.0,1.0,15.0,4.0,2.0,0.0,0.2123003900051117,-5.351876735687256
FBTVDHXMECQFOR-UHFFFAOYSA-N,FBTVDHXMECQFOR,CC(NCc1ccccc1)c1ccccc1O,geom_drugs,True,batch4,-5.928595066070557,0.3626526892185211,2.7731869220733643,2.4366142749786377,2.875938653945923,0.81370609998703,1.0,0.9232904314994812,0.6470588445663452,2.0,1.889934778213501,0.0,0.1336991637945175,3.8360517024993896,0.1425413936376571,0.1479290425777435,0.2252423614263534,1.0,0.4995344281196594,7.0,19.0,2.0,2.0,0.0,0.137556716799736,-5.928595066070557
FBWGPENBYWVVFF-FNORWQNLSA-N,FBWGPENBYWVVFF,Cc1ccc(NC(=O)/C=C/c2ccco2)nc1,geom_drugs,True,batch4,-5.116635799407959,0.3409152626991272,3.372842311859131,4.196202278137207,3.1878042221069336,0.7495054006576538,0.8768365383148193,0.6719930768013,0.5882353186607361,0.0,2.1017253398895264,0.0,0.0,4.847044944763184,0.0,0.0,0.377312034368515,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1531668752431869,-5.116635799407959
FCBDYYLPQOSFNU-LCYFTJDESA-N,FCBDYYLPQOSFNU,Cn1cccc1CC(=O)N/N=C\c1cccs1,geom_drugs,True,batch4,-5.32684326171875,0.3384806215763092,1.2683173418045044,2.6674559116363525,2.982232093811035,0.7915698885917664,1.0,0.9711086750030518,0.8823529481887817,0.0,2.3511946201324463,0.0,0.0,3.2202723026275635,0.0,0.0,0.7253473401069641,0.0,0.0,5.0,19.0,4.0,1.0,0.0,0.1285602748394012,-5.32684326171875
FCGIOBCHGDFROD-UHFFFAOYSA-N,FCGIOBCHGDFROD,O=C(NC1CCSc2ccccc21)c1ccccc1Br,geom_drugs,True,batch4,-5.313689708709717,0.2637808620929718,2.7800445556640625,3.652893543243408,1.947867512702942,0.9469534158706664,1.0,1.0,0.75,0.0,2.284250974655152,0.0,0.0,3.270637035369873,0.0,0.0,0.4810463190078735,0.0,0.0,2.0,18.0,2.0,0.0,0.0,0.1668809354305267,-5.313689708709717
FCWKZFNVSZPWGE-UHFFFAOYSA-N,FCWKZFNVSZPWGE,Cc1[nH]c2ccc(C(=O)N3CCCCC3)cc2c1C,geom_drugs,True,batch4,-6.414239883422852,0.2782928645610809,1.7989299297332764,1.7691975831985474,3.026247262954712,0.8966594934463501,1.0,1.0,0.7894737124443054,0.0,2.2931368350982666,0.0,0.0,1.5455347299575806,0.524156928062439,0.0,0.7329074740409851,0.0,0.0,6.0,25.0,3.0,2.0,0.0,0.1819965988397598,-6.414239883422852
FCYNOKCBZHYORZ-UHFFFAOYSA-N,FCYNOKCBZHYORZ,O=C(Nc1ccccc1C(F)(F)F)N1CCCC(O)C1,geom_drugs,True,batch4,-7.354531764984131,0.2931880950927734,1.3118152618408203,2.7378594875335693,2.917391061782837,0.8541074991226196,1.0,1.0,0.8999999761581421,1.0,1.796533465385437,0.0,0.0123564228415489,2.575700044631958,0.0,0.0272420234978199,0.522613525390625,0.0,0.0,2.0,23.0,3.0,3.0,0.0,0.2021949887275695,-7.354531764984131
FDCKLUJNIZJPFT-UHFFFAOYSA-N,FDCKLUJNIZJPFT,Cc1ccc(NC(=O)N2CCCc3ccccc32)cc1C,geom_drugs,True,batch4,-5.483773708343506,0.2641883194446563,3.710246324539185,4.0681471824646,1.0710241794586182,0.9699211716651917,1.0,0.8973469734191895,0.5714285969734192,0.0,2.1057403087615967,0.0,0.0102893505245447,4.657543659210205,0.2651931643486023,0.0350005887448787,0.8185709118843079,0.0,0.0,9.0,18.0,3.0,1.0,0.0,0.1665195524692535,-5.483773708343506
FDEIXCIVOCVFTJ-BQYQJAHWSA-N,FDEIXCIVOCVFTJ,Cc1cc(=O)[nH]c(S/C=C/c2ccccc2)n1,geom_drugs,True,batch4,-5.419909477233887,0.3399602472782135,2.488156080245972,1.8960424661636357,2.6948931217193604,0.778064489364624,0.9643957614898682,0.6719930768013,0.6470588445663452,0.0,2.2268176078796387,0.0,0.0,2.1089060306549072,0.1101705059409141,0.0,0.3848795294761657,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1011608392000198,-5.419909477233887
FDMBBCOBEAVDAO-UHFFFAOYSA-O,FDMBBCOBEAVDAO,CCC(C)(C[NH+](C)C)OC(=O)c1ccccc1,geom_drugs,True,batch4,-5.901688098907471,0.3048752844333648,0.408022791147232,1.848134160041809,3.195077419281006,0.8735483884811401,1.0,1.0,0.9411764740943908,0.0,2.275777101516724,0.0,0.0376802682876586,2.646156549453736,0.2632404267787933,0.0813669636845588,0.4657216072082519,0.0,0.0,11.0,30.0,3.0,2.0,0.0,0.1961541026830673,-5.901688098907471
FDVCZYAKJYNORO-UHFFFAOYSA-N,FDVCZYAKJYNORO,O=C(NCc1ccccn1)c1c(Cl)cccc1Cl,geom_drugs,True,batch4,-3.677979230880737,0.2833603918552398,3.490506887435913,4.471349716186523,1.888091802597046,0.8229964375495911,0.9084870219230652,0.7595522999763489,0.5555555820465088,1.0,1.9873087406158447,0.0,0.0,4.738159656524658,0.4409927129745483,0.0,0.4321374595165252,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.3519837558269501,-3.677979230880737
FDVZEDBPEOPECS-UHFFFAOYSA-O,FDVZEDBPEOPECS,Clc1ccc(C[NH2+]CCC2=CCCCC2)cc1,geom_drugs,True,batch4,-5.714724063873291,0.317173421382904,2.4959661960601807,3.758962154388428,2.15456223487854,0.8879140019416809,1.0,1.0,0.6470588445663452,1.0,1.835787296295166,0.0,0.1010590121150016,4.405175685882568,0.3799693286418915,0.1453023254871368,1.0,0.0,0.0,7.0,23.0,1.0,1.0,0.0,0.1411349028348922,-5.714724063873291
FDZQQPMIHMLKKM-UHFFFAOYSA-N,FDZQQPMIHMLKKM,Cn1ncc(Cl)c1C(=O)Nc1cc(C(F)(F)F)ccc1F,geom_drugs,True,batch4,-6.124341011047363,0.2826268970966339,3.748303174972534,4.352358818054199,1.2804914712905884,0.8475412130355835,0.9580469131469728,0.8706077933311462,0.6190476417541504,1.0,1.7840887308120728,0.0,0.004156406968832,2.1743931770324707,0.0,0.0108131766319274,0.5898063778877258,0.0,0.0,2.0,15.0,1.0,1.0,0.0,0.2084718197584152,-6.124341011047363
FEAFCEPAMRRDGR-UHFFFAOYSA-N,FEAFCEPAMRRDGR,Cc1ccc(C2=NC3(CCCCCC3)NC2=S)cc1,geom_drugs,True,batch4,-5.81245756149292,0.2571775615215301,3.594970464706421,3.7305498123168954,1.3976411819458008,0.93235844373703,1.0,1.0,0.6315789222717285,1.0,2.0922751426696777,0.0,0.0,5.274167060852051,0.0,0.0,0.4605388641357422,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1256826072931289,-5.81245756149292
FEHWEDNVSQUYNH-XNTDXEJSSA-N,FEHWEDNVSQUYNH,O=C(N/N=C/c1ccccn1)c1ccccc1,geom_drugs,True,batch4,-5.552454948425293,0.3138710260391235,4.030073165893555,5.017627716064453,2.908923625946045,0.7414767146110535,0.7827182412147522,0.5722878575325012,0.529411792755127,1.0,1.9843995571136477,0.0,0.0,6.736197471618652,0.0,0.0,0.3038623332977295,0.0,0.0,2.0,11.0,3.0,0.0,0.0,0.1416714489459991,-5.552454948425293
FESZHHIGUGMBHK-UHFFFAOYSA-N,FESZHHIGUGMBHK,S=C1NC2=C(CCCC2=C2SCCS2)C(c2ccccc2)N1,geom_drugs,True,batch4,-5.178698539733887,0.2251698672771453,5.053853988647461,5.9882988929748535,2.001139640808105,1.056602120399475,0.9328991174697876,0.8714034557342529,0.4545454680919647,1.0,1.9474974870681765,0.0,0.0,6.677314281463623,0.0,0.0,0.5285098552703857,0.0,0.0,1.0,17.0,1.0,1.0,0.0,0.2352301031351089,-5.178698539733887
FEWPWGUBRPZSCO-UHFFFAOYSA-N,FEWPWGUBRPZSCO,CCCC12CN3CCN(C1)CC(CCC)(C3)C2=O,geom_drugs,True,batch4,-6.746411323547363,0.3198032975196838,0.4703240990638733,1.5425004959106443,3.4087226390838623,0.9226093292236328,1.0,1.0,0.9444444179534912,0.0,2.2154781818389893,0.0,0.1111264079809188,4.002050399780273,0.0,0.1305151730775833,0.1412920653820037,1.0,0.6823870539665222,17.0,35.0,3.0,1.0,0.0,0.1496727168560028,-6.746411323547363
FFBYRGHYIUWOEL-UHFFFAOYSA-N,FFBYRGHYIUWOEL,CCOc1c(C)cc(-c2ncccc2O)cc1C,geom_drugs,True,batch4,-5.370471477508545,0.3032741248607635,2.766168117523194,3.799774169921875,2.1146957874298096,0.8439856767654419,1.0,1.0,0.7777777910232544,0.0,2.3692026138305664,0.0,0.0,3.0978708267211914,0.049121830612421,0.0,0.2940812110900879,1.0,0.6646941304206848,7.0,18.0,2.0,1.0,0.0,0.1106335967779159,-5.370471477508545
FFBYRGHYIUWOEL-UHFFFAOYSA-O,FFBYRGHYIUWOEL,CCOc1c(C)cc(-c2[nH+]cccc2O)cc1C,geom_drugs,True,batch4,-5.370471477508545,0.2995335459709167,2.766168117523194,3.799774169921875,2.1146957874298096,0.850609302520752,1.0,1.0,0.7777777910232544,0.0,2.3692026138305664,0.0,0.0,3.0978708267211914,0.049121830612421,0.0,0.2940812110900879,1.0,0.6646941304206848,7.0,18.0,2.0,1.0,0.0,0.1106335967779159,-5.370471477508545
FFJZJGQTTHKUOO-UHFFFAOYSA-N,FFJZJGQTTHKUOO,S=C(NCc1ccco1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch4,-4.966044425964356,0.2457378208637237,4.286418914794922,3.894969940185547,0.3711645007133484,0.850551962852478,0.8646905422210693,0.5722878575325012,0.5555555820465088,2.0,2.023005723953247,0.0,0.0,4.097751617431641,0.4410552978515625,0.0,0.4030499458312988,0.0,0.0,5.0,11.0,3.0,3.0,0.0,0.1677296310663223,-4.966044425964356
FFYYJJOKKSGUHI-UHFFFAOYSA-N,FFYYJJOKKSGUHI,OC1(c2ccccc2)CN(c2ccccc2)C2=[N+]1CCS2,geom_drugs,True,batch4,-6.078657150268555,0.2390721291303634,4.161442756652832,5.135063648223877,1.8548489809036253,0.9546953439712524,0.9409895539283752,0.7976417541503906,0.4761904776096344,1.0,1.7667038440704346,0.0,0.0035798687022179,6.140872478485107,0.1312761753797531,0.0622187443077564,0.2958205640316009,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.2120305150747299,-6.078657150268555
FGAGRUDZXXLICD-UHFFFAOYSA-N,FGAGRUDZXXLICD,CCc1sc(C(=O)Nc2cccnc2)cc1Br,geom_drugs,True,batch4,-5.04606819152832,0.3243357539176941,0.7652868032455444,2.388830184936523,2.969205856323242,0.8110394477844238,1.0,0.8154478669166565,0.8235294222831726,0.0,2.3513472080230717,0.0,0.0,2.766219139099121,0.0,0.0,0.4289339482784271,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1358730345964431,-5.04606819152832
FGDDFWOYMWOYQE-BQYQJAHWSA-N,FGDDFWOYMWOYQE,CSC1=NC(C)(C)C=C(/C=C/c2c(Cl)cccc2Cl)N1,geom_drugs,True,batch4,-6.642162799835205,0.2457774728536605,2.3239240646362305,3.3927931785583496,2.115996122360229,0.999369204044342,1.0,1.0,0.6499999761581421,1.0,1.996495485305786,0.0,0.0,3.1336958408355717,0.7174689769744873,0.0,1.0,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.2212411016225814,-6.642162799835205
FHABPHDBZIXDNX-UHFFFAOYSA-N,FHABPHDBZIXDNX,Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1,geom_drugs,True,batch4,-7.784822940826416,0.3310734033584595,0.2708392143249511,1.9749234914779663,3.1620209217071533,0.8015770316123962,1.0,1.0,0.8947368264198303,0.0,2.35993766784668,0.0,0.0,3.0324597358703613,0.0,0.0,0.2167132645845413,0.0,0.0,5.0,20.0,3.0,1.0,0.0425000004470348,0.1941740214824676,-7.784822940826416
FHOUKTCDMZUIKD-UHFFFAOYSA-N,FHOUKTCDMZUIKD,O=C1C2CCCN2C(c2ccccc2)N1c1ccccn1,geom_drugs,True,batch4,-4.025480270385742,0.2518052756786346,3.899360656738281,4.813556671142578,2.137932777404785,0.9240716695785522,0.92465478181839,0.7457547783851624,0.523809552192688,0.0,2.316689968109131,0.0,0.0027929891366511,6.806463241577148,0.1756302714347839,0.1443013399839401,0.525829553604126,0.0,0.0,3.0,14.0,3.0,0.0,0.0,0.2900472581386566,-4.025480270385742
FIELHACJFLHHDG-OQLLNIDSSA-O,FIELHACJFLHHDG,C[NH+]1CCN(/N=C/c2cccc(Cl)c2Cl)CC1,geom_drugs,True,batch4,-6.277318000793457,0.3267892301082611,0.86348956823349,1.2933539152145386,3.0809357166290283,0.8568315505981445,1.0,1.0,0.8823529481887817,0.0,2.136070966720581,0.0,0.0680268481373786,4.852885246276856,0.638087272644043,0.1346811056137085,0.4764602780342102,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.246092602610588,-6.277318000793457
FIKBXMFWXNIKGV-IWXRRNLPSA-N,FIKBXMFWXNIKGV,CN=c1scc(C)n1/N=C/c1ccc(O)cc1,geom_drugs,True,batch4,-6.359663486480713,0.3707444965839386,2.6120734214782715,2.2038252353668213,2.843933343887329,0.7901935577392578,1.0,0.8195165395736694,0.7058823704719543,0.0,2.1289470195770264,0.0,0.0693881809711456,4.513108253479004,0.5888140797615051,0.106780968606472,0.444438099861145,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.152793601155281,-6.359663486480713
FIQDWTPGIIBGIX-UHFFFAOYSA-N,FIQDWTPGIIBGIX,CC(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1,geom_drugs,True,batch4,-7.194309234619141,0.324605256319046,1.721305251121521,1.5519452095031738,2.934747695922852,0.796759843826294,1.0,1.0,0.8333333134651184,1.0,1.9520667791366575,0.0,0.0,5.260507583618164,0.5144674181938171,0.0,0.114597164094448,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.166899636387825,-7.194309234619141
FIUYFDWEBSADFE-UHFFFAOYSA-N,FIUYFDWEBSADFE,CN1CCN(C(=S)NC(=O)c2ccco2)CC1,geom_drugs,True,batch4,-5.470626354217529,0.3506260514259338,0.6749649047851562,2.387852907180786,3.0830910205841064,0.8015196919441223,1.0,0.94516521692276,0.9411764740943908,0.0,2.291637897491455,0.0,0.0433577634394168,5.329613208770752,0.3448046743869781,0.1347335129976272,1.0,0.0,0.0,3.0,18.0,5.0,3.0,0.0,0.1405048817396164,-5.470626354217529
FJYGUTNPFJHHIN-UHFFFAOYSA-N,FJYGUTNPFJHHIN,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(F)cc1,geom_drugs,True,batch4,-6.524600505828857,0.2545152604579925,3.456437587738037,3.721888542175293,1.4681857824325562,0.9435698986053468,1.0,1.0,0.7142857313156128,1.0,1.6507863998413086,0.0,0.0,5.267127990722656,0.2897261381149292,0.0,0.4180639684200287,0.0,0.0,7.0,25.0,2.0,1.0,0.0,0.2295411378145218,-6.524600505828857
FKFACKNBGDFEOK-UHFFFAOYSA-N,FKFACKNBGDFEOK,COC(=O)c1c(-c2ccc(F)cc2)noc1N,geom_drugs,True,batch4,-4.781060695648193,0.4287642240524292,0.773303210735321,1.3467141389846802,3.003702163696289,0.7006738185882568,1.0,0.9929835200309752,0.9411764740943908,0.0,2.150085210800171,0.0,0.0424383208155632,3.221426010131836,0.462263286113739,0.0424431897699832,0.7086461186408997,0.0,0.0,6.0,17.0,5.0,3.0,0.3058333396911621,0.6472282409667969,-4.781060695648193
FKMNAWDJSCJFDK-UHFFFAOYSA-O,FKMNAWDJSCJFDK,c1ccc(-c2ccc(C[NH2+]C3CC3)cc2)cc1,geom_drugs,True,batch4,-5.919822692871094,0.3649724423885345,0.6377626657485962,2.209211587905884,3.1419906616210938,0.8241146802902222,1.0,1.0,0.8823529481887817,1.0,2.0642199516296387,0.0,0.1321460306644439,3.95145583152771,0.3089564144611358,0.1521822810173034,0.1340902596712112,0.0,0.0,7.0,26.0,1.0,1.0,0.0,0.119387648999691,-5.919822692871094
FLCZVCSNQTVRTF-UHFFFAOYSA-N,FLCZVCSNQTVRTF,CNC(=S)N1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch4,-6.240118503570557,0.2790409624576568,2.26784610748291,3.5344126224517822,2.494718551635742,0.8711397647857666,1.0,1.0,0.7647058963775635,1.0,2.003222942352295,0.0,0.0,5.97883939743042,0.2498791366815567,0.0,0.3680140674114227,0.0,0.0,4.0,28.0,1.0,2.0,0.0,0.1355998069047927,-6.240118503570557
FLFXWNMZULLZNC-UHFFFAOYSA-N,FLFXWNMZULLZNC,Cc1cc(NC(=O)Cc2c(F)cccc2Cl)no1,geom_drugs,True,batch4,-6.413640022277832,0.3451807796955108,2.0785727500915527,1.9670594930648804,2.9537808895111084,0.7827957272529602,1.0,0.9577466249465942,0.7222222089767456,0.0,2.1833035945892334,0.0,0.0,1.937018871307373,0.6012756824493408,0.0,0.8393217325210571,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.7274972796440125,-6.413640022277832
FLUJDWNFMMMLFN-UHFFFAOYSA-N,FLUJDWNFMMMLFN,O=C(NCCC1=CCCCC1)c1ccc(F)cc1,geom_drugs,True,batch4,-5.20909595489502,0.2982161343097687,0.8417742848396301,1.289825439453125,2.882099151611328,0.8530179262161255,1.0,1.0,0.8333333134651184,0.0,2.2996275424957275,0.0,0.0,2.453328847885132,0.0,0.0,0.4549976289272308,0.0,0.0,8.0,24.0,2.0,1.0,0.0,0.1300901174545288,-5.20909595489502
FMAQCCDNQKYSJI-UHFFFAOYSA-N,FMAQCCDNQKYSJI,O=S(=O)(NCc1ccccn1)c1ccc(F)cc1,geom_drugs,True,batch4,-4.944839477539063,0.3418964445590973,0.345839649438858,1.921303987503052,3.149422168731689,0.7870681285858154,1.0,0.9670400023460388,0.8888888955116272,0.0,2.3307290077209477,0.0,0.0,1.0979139804840088,0.8055424094200134,0.0,1.0,0.0,0.0,2.0,17.0,4.0,0.0,0.0,0.2496589124202728,-4.944839477539063
FMAWMBNOOLGQPY-UHFFFAOYSA-N,FMAWMBNOOLGQPY,OC1(c2ccc(Cl)cc2)CN(c2ccccc2)C2=[N+]1CCS2,geom_drugs,True,batch4,-5.7286696434021,0.2460069358348846,3.986181735992432,5.143033504486084,2.1288907527923584,1.0081146955490112,1.0,0.8592575192451477,0.5,1.0,1.9329310655593872,0.0,0.0023745803628116,6.400294303894043,0.0585065819323062,0.0614631921052932,0.1704986691474914,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1739586889743805,-5.7286696434021
FMGSKLZLMKYGDP-UHFFFAOYSA-N,FMGSKLZLMKYGDP,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,geom_drugs,True,batch4,-6.687242031097412,0.252411812543869,2.3725600242614746,3.6773486137390137,2.769822120666504,1.0458781719207764,1.0,1.0,0.7142857313156128,0.0,2.2838692665100098,0.0,0.0,2.987911939620972,0.7787294983863831,0.0,0.5429688096046448,0.0,0.0,11.0,33.0,1.0,1.0,0.0,0.3288202285766601,-6.687242031097412
FMJZREWCZDABCY-UHFFFAOYSA-N,FMJZREWCZDABCY,N=c1c2c(n(Cc3ccccc3)c3c1CCC3)CCC2,geom_drugs,True,batch4,-3.0739004611968994,0.1736613810062408,5.948021411895752,7.002512454986572,2.229349136352539,0.928516149520874,0.598231315612793,0.598231315612793,0.3000000119209289,1.0,1.854266881942749,0.0,0.0353973880410194,5.677103996276856,0.4698014855384826,0.1641284078359604,1.0,0.0,0.0,1.0,12.0,0.0,0.0,0.0,0.2242917418479919,-3.0739004611968994
FMOHXOTYTNYYBF-UHFFFAOYSA-N,FMOHXOTYTNYYBF,O=C(COc1ccccc1)Nc1ccccc1Cl,geom_drugs,True,batch4,-5.213822841644287,0.3237969279289245,2.3332266807556152,3.198200464248657,1.9877055883407595,0.8118135929107666,1.0,0.94516521692276,0.7222222089767456,0.0,2.388960599899292,0.0,0.0,3.64946961402893,0.352676659822464,0.0,0.969048023223877,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1540044546127319,-5.213822841644287
FMPIJHWDYDDVOJ-UHFFFAOYSA-N,FMPIJHWDYDDVOJ,O=C1Nc2cc(Cl)ccc2C1(N1CCNCC1)C(F)(F)F,geom_drugs,True,batch4,-6.170587539672852,0.2154653221368789,4.301737785339356,3.5493087768554688,1.6527405977249146,0.8974336981773376,0.8169792294502258,0.7554835677146912,0.4761904776096344,2.0,1.7780320644378662,0.0,0.0071452585980296,5.925214767456055,0.2988970279693603,0.0914959758520126,0.4265768527984619,0.0,0.0,2.0,12.0,1.0,2.0,0.0,0.1943613886833191,-6.170587539672852
FMYPUUAXYVLJDH-UHFFFAOYSA-N,FMYPUUAXYVLJDH,Fc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1,geom_drugs,True,batch4,-6.078200340270996,0.2858961224555969,1.975117564201355,3.275065422058105,2.8137173652648926,0.8780214786529541,1.0,0.8961308598518372,0.6842105388641357,0.0,2.275129795074463,0.0,0.0,3.160120248794556,0.0,0.0,0.5677564740180969,0.0,0.0,2.0,17.0,2.0,1.0,0.0,0.2267493456602096,-6.078200340270996
FNBNVEUBMMBOQI-UHFFFAOYSA-N,FNBNVEUBMMBOQI,CC(=O)Nn1cc2c(=O)n(C)c(=O)n(C)c2c1,geom_drugs,True,batch4,-4.80221700668335,0.3558333218097687,3.693885564804077,2.8616676330566406,1.7506780624389648,0.7267096638679504,0.8386269807815552,0.5722878575325012,0.5882353186607361,0.0,2.288172721862793,0.0,0.0137601317837834,5.352681636810303,0.7116408944129944,0.0438285395503044,0.3251205086708069,0.0,0.0,2.0,11.0,4.0,0.0,0.1717142909765243,0.1151866912841796,-4.80221700668335
FNBYVTLFGYBTNZ-UHFFFAOYSA-N,FNBYVTLFGYBTNZ,CCc1ccc(C2NC(=O)c3ccccc3O2)cc1,geom_drugs,True,batch4,-6.511451244354248,0.2950310409069061,2.641801595687866,3.666806697845459,2.0130114555358887,0.8409749269485474,1.0,1.0,0.6842105388641357,1.0,2.000777006149292,0.0,0.0,4.947904109954834,0.4283019304275512,0.0,0.583428680896759,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.1647102534770965,-6.511451244354248
FNDTYKOFSMEKLS-UHFFFAOYSA-N,FNDTYKOFSMEKLS,COc1ccccc1NC(=O)c1cc(C)oc1C,geom_drugs,True,batch4,-5.089381217956543,0.3245958685874939,2.1468780040740967,3.0865349769592285,1.997286796569824,0.8106666803359985,1.0,0.94516521692276,0.7777777910232544,0.0,2.292316675186157,0.0,0.0,3.072035789489746,0.5399037003517151,0.0,0.882361114025116,0.0,0.0,7.0,18.0,4.0,3.0,0.0,0.1943330317735672,-5.089381217956543
FNLYLCZYOJXFTI-UHFFFAOYSA-N,FNLYLCZYOJXFTI,O=C(NC1CC1)C1CCC(=O)N1C1CCCC1,geom_drugs,True,batch4,-5.829529762268066,0.3028982877731323,3.1003146171569824,3.8578696250915527,1.5825228691101074,0.8281577229499817,1.0,1.0,0.8235294222831726,1.0,2.02463698387146,0.0,0.0,4.732147216796875,0.3696673512458801,0.0,0.6640188097953796,0.0,0.0,3.0,23.0,4.0,2.0,0.0,0.2476623505353927,-5.829529762268066
FNNQPOOFTHMHAW-UHFFFAOYSA-N,FNNQPOOFTHMHAW,COc1cccc(C(=O)NN=C2CCCC2)c1,geom_drugs,True,batch4,-4.900228023529053,0.3314354419708252,3.3542182445526123,4.337794303894043,2.788503885269165,0.791283130645752,0.9709548354148864,0.7716982960700989,0.6470588445663452,0.0,2.2192211151123047,0.0,0.0,4.192306041717529,0.337819367647171,0.0,0.6963867545127869,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.2457748502492904,-4.900228023529053
FNZMVFKUZBGPEN-UHFFFAOYSA-N,FNZMVFKUZBGPEN,O=C(NC1CCCC1)c1n[nH]c2ccccc12,geom_drugs,True,batch4,-5.932705402374268,0.3495910465717315,1.2962857484817505,2.691048622131348,2.842485189437866,0.7645304799079895,1.0,0.9970521926879884,0.8235294222831726,1.0,1.7206988334655762,0.0,0.0,2.035757541656494,0.0,0.0,0.5978555679321289,0.0,0.0,5.0,20.0,4.0,1.0,0.0,0.1798388510942459,-5.932705402374268
FORFUJZFLATLAG-UHFFFAOYSA-N,FORFUJZFLATLAG,O=C1NCC(COc2cccc3ccccc23)O1,geom_drugs,True,batch4,-4.024244785308838,0.3053605258464813,3.605206489562988,2.7476320266723637,1.68416166305542,0.7762007117271423,0.7796348333358765,0.5244695544242859,0.5,0.0,2.4611659049987797,0.0,0.0225094035267829,1.5407767295837402,0.4919681847095489,0.0447991266846656,0.7986060976982117,0.0,0.0,3.0,11.0,4.0,3.0,0.0,0.1399125158786773,-4.024244785308838
FOSJPPHEAAXQPF-UHFFFAOYSA-N,FOSJPPHEAAXQPF,CC1CCCN(C2(O)C(=O)Nc3ccc(Cl)cc32)C1,geom_drugs,True,batch4,-5.720519542694092,0.2502337694168091,4.150632381439209,4.980020999908447,1.9801006317138672,0.8858208060264587,0.9507184028625488,0.7814270853996277,0.5789473652839661,2.0,1.9237127304077148,0.0,0.0,4.767784118652344,0.4582124352455139,0.0,0.7899360656738281,0.0,0.0,2.0,13.0,2.0,2.0,0.0,0.1450776755809784,-5.720519542694092
FOWTXIWBELLPMU-UHFFFAOYSA-N,FOWTXIWBELLPMU,CN1CCN(NC(=S)Nc2ccccc2)CC1,geom_drugs,True,batch4,-4.793732166290283,0.3617385923862457,0.4715484380722046,1.8351471424102783,3.1607611179351807,0.8391684293746948,1.0,0.949233889579773,0.8235294222831726,0.0,2.268592119216919,0.0,0.1236368417739868,3.885720252990722,0.6320448517799377,0.1390594691038131,1.0,0.0,0.0,3.0,20.0,4.0,2.0,0.0,0.1134838685393333,-4.793732166290283
FOXBUUKKUYZFBW-UHFFFAOYSA-O,FOXBUUKKUYZFBW,COc1ccccc1C(=O)OC1CCC[NH+](C)C1,geom_drugs,True,batch4,-6.405623912811279,0.3229353725910187,0.4742933511734009,2.2007460594177246,3.034080743789673,0.8661218881607056,1.0,1.0,0.9444444179534912,0.0,2.187018156051636,0.0,0.0699644908308982,2.357769012451172,0.763579249382019,0.0835400447249412,1.0,0.0,0.0,4.0,28.0,4.0,3.0,0.0,0.1746180951595306,-6.405623912811279
FOXGHKCOGKUNIR-UHFFFAOYSA-O,FOXGHKCOGKUNIR,Cc1cc(C)c2c(C[NH+]3CCCCC3C)cc(=O)oc2c1,geom_drugs,True,batch4,-4.621569633483887,0.2624752223491668,3.985682249069214,5.1310811042785645,2.221970796585083,1.0194982290267944,1.0,1.0,0.4761904776096344,0.0,2.2876904010772705,0.0,0.0188214909285306,4.981882095336914,0.0,0.0832561999559402,0.9410508871078492,0.0,0.0,10.0,24.0,1.0,1.0,0.0,0.2295129001140594,-4.621569633483887
FPABHTSDGVPKCF-UHFFFAOYSA-N,FPABHTSDGVPKCF,CCN1CCN(C(=S)Nc2ccccc2Cl)CC1,geom_drugs,True,batch4,-6.512851715087891,0.2801677286624908,1.1179553270339966,2.4545681476593018,3.189114809036255,0.9106523394584656,1.0,1.0,0.8888888955116272,0.0,2.344590902328491,0.0,0.0149858985096216,5.635671138763428,0.2884388864040375,0.1320763379335403,0.6490498781204224,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.1231428459286689,-6.512851715087891
FPBPFYYIABOJNZ-UHFFFAOYSA-N,FPBPFYYIABOJNZ,Cn1ncc(Br)c1NC(=O)Nc1ccccc1,geom_drugs,True,batch4,-5.2538676261901855,0.3147986531257629,3.963651180267334,4.612182140350342,2.051699161529541,0.7740501761436462,0.8678433895111084,0.5755608081817627,0.5882353186607361,1.0,1.845303416252136,0.0,0.0129374479874968,4.6387715339660645,0.2545460164546966,0.0434143133461475,0.2099930644035339,0.0,0.0,3.0,10.0,4.0,1.0,0.0,0.257474422454834,-5.2538676261901855
FPDLABTWASHSOM-UHFFFAOYSA-N,FPDLABTWASHSOM,O=C1OC(Nc2ccc(Br)cc2F)c2ccccc21,geom_drugs,True,batch4,-5.3856353759765625,0.3309402167797088,2.3664114475250244,3.639570474624634,2.6818296909332275,0.8142508864402771,1.0,0.9950403571128844,0.7894737124443054,0.0,2.1578938961029053,0.0,0.0196149740368127,5.080179214477539,0.3045424818992615,0.0474682860076427,0.5107017755508423,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.1418049186468124,-5.3856353759765625
FPFZRYPVIPRVLO-UHFFFAOYSA-N,FPFZRYPVIPRVLO,O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCCC1,geom_drugs,True,batch4,-4.484457015991211,0.2848888635635376,3.2006912231445312,3.718302965164185,1.5645416975021362,0.8803154230117798,1.0,1.0,0.7368420958518982,0.0,2.2391233444213867,0.0,0.0,2.9382200241088867,0.0,0.0,1.0,0.0,0.0,6.0,21.0,3.0,0.0,0.0,0.1943197101354599,-4.484457015991211
FPGFMLPVJFJXNM-UHFFFAOYSA-O,FPGFMLPVJFJXNM,c1coc(C[NH2+]CC2OCCc3ccccc32)c1,geom_drugs,True,batch4,-5.786684989929199,0.3511154651641845,2.300480365753174,3.4293484687805176,2.827150344848633,0.8401147127151489,1.0,1.0,0.7222222089767456,0.0,2.281156063079834,0.0,0.1012800335884094,4.460085391998291,0.3707894384860992,0.1506325155496597,1.0,0.0,0.0,8.0,23.0,2.0,2.0,0.0,0.2843036353588104,-5.786684989929199
FPNSQYKSUFKFBP-UHFFFAOYSA-N,FPNSQYKSUFKFBP,O=C(NNc1ccc(F)cc1)c1c(F)cccc1Cl,geom_drugs,True,batch4,-6.977495670318604,0.3205119371414184,1.7366403341293335,1.3566011190414429,2.542720317840576,0.8023512363433838,1.0,1.0,0.7894737124443054,1.0,2.017561674118042,0.0,0.0,1.967409610748291,0.2596809267997741,0.0,0.632652223110199,2.0,0.9355756044387816,6.0,17.0,3.0,0.0,0.0,0.156351089477539,-6.977495670318604
FQHDKFAXVRVVMU-UHFFFAOYSA-N,FQHDKFAXVRVVMU,Fc1cc(Br)ccc1NC(=S)Nc1cccnc1,geom_drugs,True,batch4,-5.639896869659424,0.3180018663406372,1.7607338428497314,2.8913276195526123,2.84067440032959,0.8203297257423401,1.0,0.9212785959243774,0.7777777910232544,0.0,2.120906114578247,0.0,0.0,3.360262632369995,0.0,0.0,0.2481922507286071,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.2195032089948654,-5.639896869659424
FQKPLPMFWKFKKP-UHFFFAOYSA-N,FQKPLPMFWKFKKP,O=C1CN(O)C(c2ccccc2)=c2cc(Br)ccc2=N1,geom_drugs,True,batch4,-4.181106090545654,0.2516731917858124,4.187926292419434,3.348745107650757,0.995981752872467,0.8780502080917358,0.8631591796875,0.7198113203048706,0.5,0.0,2.229602575302124,0.0,0.0,6.014216423034668,0.377307265996933,0.0,0.4227569997310638,0.0,0.0,6.0,13.0,2.0,0.0,0.0,0.170439064502716,-4.181106090545654
FQLPJIOZMQKMCN-LFIBNONCSA-N,FQLPJIOZMQKMCN,N#C/C(=N\Nc1cccc(F)c1)C(=O)C1CC1,geom_drugs,True,batch4,-5.787420749664307,0.3828012347221374,2.263505458831787,3.3572921752929688,2.985081911087036,0.735741913318634,1.0,0.7716982960700989,0.7058823704719543,0.0,2.428853750228882,0.0,0.0,2.010786294937134,0.0,0.0,0.7895500659942627,0.0,0.0,4.0,14.0,4.0,0.0,0.0874999985098838,0.1406712830066681,-5.787420749664307
FQTLWCOBUPFDSK-SDNWHVSQSA-O,FQTLWCOBUPFDSK,COc1cccc(/C=N/N2CC[NH+](C)CC2)c1,geom_drugs,True,batch4,-5.982217788696289,0.3670614361763,1.2985118627548218,2.810679197311402,2.983602285385132,0.8396559357643127,1.0,1.0,0.8235294222831726,0.0,2.265810489654541,0.0,0.1361103653907776,3.5172736644744877,0.312665581703186,0.1395791471004486,0.540701150894165,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.1386897563934326,-5.982217788696289
FQVOTPQJHZEYQL-UHFFFAOYSA-N,FQVOTPQJHZEYQL,c1cc2cn[nH]c2cc1NC1CCCCCC1,geom_drugs,True,batch4,-6.53645133972168,0.3142158389091491,2.680675745010376,2.269855737686157,2.4672365188598637,0.8112114667892456,1.0,1.0,0.7058823704719543,1.0,1.7500280141830444,0.0,0.0,5.317958831787109,0.295286476612091,0.0,0.8101668953895569,0.0,0.0,4.0,25.0,1.0,1.0,0.0,0.1534605771303177,-6.53645133972168
FQXABAQOMCATPV-UHFFFAOYSA-N,FQXABAQOMCATPV,CCOC(=S)NC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch4,-4.1873650550842285,0.2703313827514648,3.824028730392456,4.945925712585449,2.5346271991729736,0.8460215330123901,0.8729010820388794,0.4985260963439941,0.5555555820465088,0.0,2.44835901260376,0.0,0.0,4.220636367797852,0.1991110742092132,0.0,1.0,0.0,0.0,3.0,9.0,3.0,1.0,0.0,0.1369389742612838,-4.1873650550842285
FRINAVHAQPHEQI-UHFFFAOYSA-N,FRINAVHAQPHEQI,COc1ccc(NC(=S)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch4,-5.573026657104492,0.248287945985794,3.81436538696289,4.908655166625977,3.059201717376709,0.9784946441650392,1.0,0.9970521926879884,0.6190476417541504,1.0,2.0040462017059326,0.0,0.0,4.876725196838379,0.1783925890922546,0.0,0.5846196413040161,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1881173700094223,-5.573026657104492
FRVNIRTZJJDUDP-UHFFFAOYSA-N,FRVNIRTZJJDUDP,O=C(Nc1ccccc1)N1CCCC2CCCCC21,geom_drugs,True,batch4,-5.0578293800354,0.2812638580799103,2.856827974319458,3.7952535152435294,2.126694917678833,0.9141218662261964,1.0,0.9711086750030518,0.6842105388641357,0.0,2.2623658180236816,0.0,0.0198697093874216,3.80359148979187,0.0,0.0435288660228252,0.6317905187606812,0.0,0.0,3.0,19.0,3.0,0.0,0.0,0.2091021835803985,-5.0578293800354
FSBRTBVTIRFXOF-UHFFFAOYSA-N,FSBRTBVTIRFXOF,O=C(Nc1ccc(Cl)cc1)c1ccc(Br)cc1F,geom_drugs,True,batch4,-5.703012466430664,0.3256005346775055,0.3285106718540191,1.5367673635482788,3.3618881702423096,0.8092329502105713,1.0,1.0,0.8888888955116272,0.0,2.3738439083099365,0.0,0.0,1.5406323671340942,0.4666387736797333,0.0,0.7097281217575073,0.0,0.0,2.0,19.0,2.0,1.0,0.0,0.2125064879655838,-5.703012466430664
FSCXZQFPUZCDBA-UHFFFAOYSA-N,FSCXZQFPUZCDBA,CSc1nc2n(n1)C(C)C1=C(CCCC1=O)N2,geom_drugs,True,batch4,-7.035191059112549,0.3291755318641662,2.796869993209839,3.223882913589477,1.463283896446228,0.7776631116867065,1.0,0.7716982960700989,0.7647058963775635,2.0,1.6522367000579834,0.0,0.0,4.099120616912842,0.6681914925575256,0.0,1.0,1.0,0.287776917219162,6.0,15.0,4.0,2.0,0.0,0.2269242256879806,-7.035191059112549
FSEKXQJZLXEYGA-UHFFFAOYSA-N,FSEKXQJZLXEYGA,CN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,geom_drugs,True,batch4,-5.897128582000732,0.3366458117961883,0.340272307395935,1.4734066724777222,3.357578754425049,0.8534193634986877,1.0,1.0,0.8823529481887817,0.0,2.2442665100097656,0.0,0.0858822539448738,4.587611675262451,0.444936454296112,0.1389819085597992,0.9516788125038148,0.0,0.0,4.0,20.0,3.0,3.0,0.0,0.2597101926803589,-5.897128582000732
FSTCNVDYNLAILD-UHFFFAOYSA-N,FSTCNVDYNLAILD,O=C1c2ccccc2NC(c2ccc(Cl)cc2Cl)N1O,geom_drugs,True,batch4,-6.290984630584717,0.2772753238677978,2.297312498092652,3.4652717113494877,2.77347469329834,0.8749533891677856,1.0,1.0,0.800000011920929,1.0,2.028660774230957,0.0,0.0,4.2498955726623535,0.4149290025234222,0.0,0.7414931654930115,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.1748738586902618,-6.290984630584717
FSXZHPKASQRHDG-UHFFFAOYSA-N,FSXZHPKASQRHDG,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,geom_drugs,True,batch4,-6.237353801727295,0.3012447953224182,0.431385338306427,1.4339334964752195,3.1218349933624268,0.8475412130355835,1.0,1.0,0.9411764740943908,0.0,2.3554067611694336,0.0,0.0,1.1908187866210938,0.7379756569862366,0.0,1.0,0.0,0.0,5.0,26.0,3.0,0.0,0.0,0.1542221754789352,-6.237353801727295
FTAFLBKRGAGUJN-UHFFFAOYSA-N,FTAFLBKRGAGUJN,CC1CCCCN1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-5.70542049407959,0.2878490686416626,2.549091100692749,3.584528923034668,2.287079334259033,0.8925878405570984,1.0,1.0,0.699999988079071,0.0,2.2403366565704346,0.0,0.0177929047495126,4.504271030426025,0.3571337461471557,0.0272234957665205,0.9888272881507874,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.1670291125774383,-5.70542049407959
FTBBEXLITBIFIG-UHFFFAOYSA-N,FTBBEXLITBIFIG,CCC(CC)NC(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch4,-5.76406192779541,0.3476599752902984,1.1782915592193604,2.497283458709717,2.946194648742676,0.792229413986206,1.0,1.0,0.8823529481887817,0.0,2.242748975753784,0.0,0.0215014088898897,3.327676296234131,0.0,0.0431784242391586,0.3915642201900482,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.170518547296524,-5.76406192779541
FTCWECMGRCMAJR-UHFFFAOYSA-N,FTCWECMGRCMAJR,O=C(Cc1cccs1)NCc1ccc(Cl)cc1,geom_drugs,True,batch4,-5.975082874298096,0.3212693333625793,1.7631438970565796,3.298358917236328,2.3935084342956543,0.8154838681221008,1.0,1.0,0.8235294222831726,0.0,2.3037028312683105,0.0,0.0,2.097107410430908,0.2323492467403412,0.0,0.7234280705451965,0.0,0.0,1.0,20.0,2.0,1.0,0.0,0.1507784128189087,-5.975082874298096
FTDHWQCFHIBPJV-UHFFFAOYSA-N,FTDHWQCFHIBPJV,S=C1NCN(C2CCCCC2)CN1c1ccccc1,geom_drugs,True,batch4,-6.342002868652344,0.2565114498138428,2.8532161712646484,2.086145401000977,1.512486219406128,0.9350250959396362,1.0,1.0,0.7368420958518982,1.0,1.9179537296295168,0.0,0.0,3.502678394317627,0.711810290813446,0.0,0.4340997338294983,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.127328023314476,-6.342002868652344
FTIKVSLMOTXTII-UHFFFAOYSA-N,FTIKVSLMOTXTII,C=CCN(CC=C)S(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch4,-3.7410035133361816,0.3273233473300934,3.512347459793091,2.3375370502471924,0.8942194581031799,0.8067957162857056,1.0,0.8754721879959106,0.7058823704719543,0.0,2.4187252521514893,0.0,0.0,3.0882933139801025,0.6115229725837708,0.0,0.3904535472393036,0.0,0.0,11.0,19.0,3.0,0.0,0.0,0.1670057773590088,-3.7410035133361816
FTISEPZHEFMIQB-UHFFFAOYSA-N,FTISEPZHEFMIQB,CCOc1ccccc1CN1CCC(O)CC1,geom_drugs,True,batch4,-4.948747158050537,0.3174571692943573,2.6943552494049072,3.728718280792236,2.85525131225586,0.8484014272689819,1.0,1.0,0.7058823704719543,1.0,2.0210490226745605,0.0,0.0593242496252059,2.76210880279541,0.0,0.1244747042655944,0.9912648797035216,0.0,0.0,10.0,23.0,2.0,3.0,0.0,0.2305076122283935,-4.948747158050537
FTVDISKLEFKHMT-FYWRMAATSA-N,FTVDISKLEFKHMT,COC(=O)N/N=C1\CCCc2c(C)cc(C)cc21,geom_drugs,True,batch4,-3.976145505905152,0.2831076085567474,3.729466199874878,4.701435089111328,2.1296989917755127,0.8470537662506104,0.884926974773407,0.6241747736930847,0.5555555820465088,0.0,2.328906297683716,0.0,0.0230128858238458,1.530544996261597,0.4972315430641174,0.0461928136646747,0.6668103337287903,0.0,0.0,3.0,13.0,4.0,1.0,0.0,0.1418130248785019,-3.976145505905152
FTYAOASOWZRBHV-UHFFFAOYSA-N,FTYAOASOWZRBHV,O=S(=O)(Nc1ccccn1)c1ccc(Br)cc1,geom_drugs,True,batch4,-5.532413482666016,0.3481665849685669,0.1115988343954086,1.7426060438156128,3.3601419925689697,0.7789534330368042,1.0,0.9670400023460388,0.9411764740943908,0.0,2.3703255653381348,0.0,0.0,1.7702516317367554,0.3596279919147491,0.0,1.0,0.0,0.0,1.0,17.0,4.0,1.0,0.0,0.1364597380161285,-5.532413482666016
FTYOQTCJRQHBHR-UHFFFAOYSA-O,FTYOQTCJRQHBHR,OC(CN1C2=NCC[NH+]2c2ccccc21)c1ccccc1,geom_drugs,True,batch4,-6.693410396575928,0.2521068155765533,3.736934185028076,4.211723804473877,1.5482934713363647,0.9369748830795288,1.0,0.9711086750030518,0.5714285969734192,2.0,2.07012939453125,0.0,0.0134870987385511,5.488888263702393,0.3706939816474914,0.0499731451272964,0.8075757622718811,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1651353687047958,-6.693410396575928
FUAQGUDITXGNRU-UHFFFAOYSA-N,FUAQGUDITXGNRU,O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)OCO2,geom_drugs,True,batch4,-5.546300888061523,0.3307821154594421,4.126363277435303,4.819614887237549,1.353724479675293,0.7934910655021667,0.9749765992164612,0.7198113203048706,0.6000000238418579,0.0,2.126229286193848,0.0,0.0,4.774064540863037,0.2548741996288299,0.0,0.8522267937660217,0.0,0.0,3.0,13.0,4.0,3.0,0.0,0.1420018374919891,-5.546300888061523
FUQGZYCGUCSWFE-UHFFFAOYSA-N,FUQGZYCGUCSWFE,COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1,geom_drugs,True,batch4,-5.942476272583008,0.3340755999088287,0.6902310848236084,2.310019969940185,2.992018699645996,0.7974767088890076,1.0,1.0,0.8421052694320679,0.0,2.427653551101685,0.0,0.0,2.9858551025390625,0.0,0.0,0.3360708951950073,0.0,0.0,1.0,21.0,2.0,1.0,0.0,0.1232540905475616,-5.942476272583008
FUQZCDCFSMSNBP-UHFFFAOYSA-N,FUQZCDCFSMSNBP,CCOC1C(=O)NC(=O)N1Cc1ccccc1,geom_drugs,True,batch4,-6.824868679046631,0.3659229874610901,1.531952738761902,1.496664047241211,2.6759605407714844,0.7628100514411926,1.0,0.94516521692276,0.8235294222831726,1.0,1.8248422145843504,0.0,0.0332262068986892,2.0877394676208496,0.5216427445411682,0.0452688783407211,0.812138557434082,0.0,0.0,5.0,18.0,4.0,1.0,0.0,0.1808165907859802,-6.824868679046631
FUYDIKBGHBWZAE-UHFFFAOYSA-N,FUYDIKBGHBWZAE,S=C(NCc1cccs1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch4,-5.2296223640441895,0.2481094598770141,4.634786605834961,4.3710455894470215,0.8005072474479675,0.8823226094245911,0.8963410258293152,0.5722878575325012,0.5555555820465088,1.0,1.8747496604919436,0.0,0.0,4.193541526794434,0.4603646993637085,0.0,0.5439189076423645,0.0,0.0,3.0,11.0,2.0,2.0,0.0,0.6932714581489563,-5.2296223640441895
FVBBCIFKEYRAGK-UHFFFAOYSA-N,FVBBCIFKEYRAGK,COc1ccc(OC)c(NC(=S)N2CCCC2)c1,geom_drugs,True,batch4,-4.7386250495910645,0.2615083158016205,3.926801919937134,4.987936496734619,2.248041868209839,0.8750967979431152,0.8971930742263794,0.6979365348815918,0.5555555820465088,0.0,2.200190305709839,0.0,0.0,6.14390230178833,0.2238653749227523,0.0,0.3580952882766723,0.0,0.0,2.0,14.0,3.0,3.0,0.0,0.1794565618038177,-4.7386250495910645
FVBFSDFMOWPXTK-UHFFFAOYSA-N,FVBFSDFMOWPXTK,O=C(Cc1ccc(F)cc1)NC1CCSC1=O,geom_drugs,True,batch4,-5.7431640625,0.3531262576580047,0.5999645590782166,1.9599920511245728,3.2834253311157227,0.7726451754570007,1.0,1.0,0.9411764740943908,0.0,2.285627603530884,0.0,0.0,1.9455256462097168,0.2654808163642883,0.0,0.7814823985099792,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.164510577917099,-5.7431640625
FVCBSNWOFICROU-UHFFFAOYSA-O,FVCBSNWOFICROU,CC(C[NH+]1CCOCC1)C(=O)c1ccccc1,geom_drugs,True,batch4,-5.49846076965332,0.3083268404006958,1.3179219961166382,2.8097176551818848,3.1301493644714355,0.8348100185394287,1.0,1.0,0.7647058963775635,1.0,2.0732758045196533,0.0,0.021309619769454,5.098250389099121,0.0,0.104914367198944,0.1665809601545334,0.0,0.0,2.0,25.0,2.0,0.0,0.0,0.1880442649126052,-5.49846076965332
FVGXXUGQWLGQQG-XFXZXTDPSA-N,FVGXXUGQWLGQQG,O=C1NC(=Nc2ccccc2)/C(=C/c2ccco2)S1,geom_drugs,True,batch4,-5.025959014892578,0.3010875880718231,4.07953691482544,4.91497278213501,2.291303396224976,0.8154551982879639,0.8687461018562317,0.7198113203048706,0.5263158082962036,0.0,2.196004867553711,0.0,0.0280270110815763,4.923622131347656,0.4079334139823913,0.058902695775032,0.651922881603241,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.1440404653549194,-5.025959014892578
FVNGKHVKDJDONU-CLFYSBASSA-N,FVNGKHVKDJDONU,CCN1C(C)=C(C)S/C1=C1\SC(=S)N(N)C1=O,geom_drugs,True,batch4,-4.997534275054932,0.2456937432289123,3.866447687149048,3.220893144607544,1.2876877784729004,0.8408889174461365,0.7624480128288269,0.2950469851493835,0.5882353186607361,0.0,2.228078603744507,0.0,0.0,2.325864791870117,0.528796911239624,0.0,0.5972194671630859,1.0,0.3503973484039306,2.0,4.0,4.0,1.0,0.0,0.179624319076538,-4.997534275054932
FVPMGNNLCAWVGB-UHFFFAOYSA-N,FVPMGNNLCAWVGB,CCCC(=O)NC(=S)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch4,-4.09156608581543,0.2743325531482696,4.241807460784912,3.724066019058228,1.399532675743103,0.852759838104248,0.9425209760665894,0.6241747736930847,0.5263158082962036,1.0,1.893794059753418,0.0,0.0007691420032642,6.535346031188965,0.3533692359924316,0.0124118747189641,0.2709206342697143,0.0,0.0,4.0,13.0,3.0,2.0,0.0,0.1130491718649864,-4.09156608581543
FWGNVHOQUMHFRD-UHFFFAOYSA-N,FWGNVHOQUMHFRD,O=C(Nc1ccc2c(c1)CCC2)c1ccc(F)cc1,geom_drugs,True,batch4,-5.786284923553467,0.3020057678222656,2.896553039550781,4.255590915679932,2.637224674224853,0.8295627236366272,1.0,0.9711086750030518,0.6315789222717285,1.0,2.095844984054565,0.0,0.0,4.786376953125,0.2360790371894836,0.0,0.59637451171875,0.0,0.0,5.0,19.0,2.0,0.0,0.0,0.1345034390687942,-5.786284923553467
FWMOPKVRRVBVEJ-UHFFFAOYSA-N,FWMOPKVRRVBVEJ,O=C1C2CCCN2C(c2cccs2)N1c1ccc(Cl)cc1,geom_drugs,True,batch4,-3.469552755355835,0.1988037824630737,4.293079376220703,4.908783435821533,1.814286708831787,0.9624086022377014,0.7513079643249512,0.6339035630226135,0.4285714328289032,0.0,2.296600103378296,0.0,0.0003903637989424,7.772072315216064,0.1098356992006301,0.1452465504407882,0.6143158078193665,0.0,0.0,2.0,11.0,2.0,0.0,0.0,0.1369346976280212,-3.469552755355835
FWMWPZRYPSAADB-UHFFFAOYSA-N,FWMWPZRYPSAADB,CN1CC(=O)NC1=NC(=O)c1cc(F)c(F)cc1Cl,geom_drugs,True,batch4,-6.230228424072266,0.3366923630237579,0.6151076555252075,2.23060154914856,3.2889058589935303,0.7808458805084229,1.0,1.0,0.9473684430122375,1.0,1.9340416193008425,0.0,0.0,2.610307455062866,0.0,0.0,0.5271992087364197,0.0,0.0,2.0,19.0,4.0,1.0,0.0236000008881092,0.1147729381918907,-6.230228424072266
FXDMXJQMOVVRFM-UHFFFAOYSA-N,FXDMXJQMOVVRFM,Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1,geom_drugs,True,batch4,-6.934924125671387,0.3664335608482361,0.6701623797416687,1.3847607374191284,3.1896324157714844,0.7436559200286865,1.0,1.0,0.8235294222831726,1.0,2.090360403060913,0.0,0.0,4.608027935028076,0.1939896792173385,0.0,0.6202079653739929,0.0,0.0,5.0,18.0,3.0,2.0,0.1001249998807907,0.1319834589958191,-6.934924125671387
FXEATNROWGBUOA-UHFFFAOYSA-N,FXEATNROWGBUOA,CCc1c(C(=O)N2CCCN(C)CC2)csc1C,geom_drugs,True,batch4,-6.922792434692383,0.3155173659324646,0.3476622104644775,1.9152729511260984,3.3123719692230225,0.9265663027763368,1.0,1.0,1.0,1.0,2.0777530670166016,0.0,0.1262653023004531,3.1366333961486816,0.6038394570350647,0.1263921111822128,0.2802901268005371,1.0,0.2428637593984604,17.0,34.0,3.0,2.0,0.0,0.348207414150238,-6.922792434692383
FXEFCYCOZIKUNO-UHFFFAOYSA-N,FXEFCYCOZIKUNO,CNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C,geom_drugs,True,batch4,-5.840962886810303,0.3248387575149536,1.7160831689834597,1.6624935865402222,2.557229518890381,0.7964444160461426,1.0,0.9289505481719972,0.7647058963775635,1.0,2.072517156600952,0.0,0.0,4.352725505828857,0.6650322079658508,0.0,0.4270242154598236,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.1190050542354583,-5.840962886810303
FXESXDMBOQQDRL-UHFFFAOYSA-N,FXESXDMBOQQDRL,O=C(N1CCN(c2ccccn2)CC1)C(Cl)(Cl)Cl,geom_drugs,True,batch4,-4.98169469833374,0.3046532571315765,2.698080062866211,1.973257660865784,2.514040470123291,0.8720860481262207,1.0,0.9127959609031676,0.6666666865348816,1.0,2.083449602127075,0.0,0.0579016022384166,5.0102081298828125,0.3714865446090698,0.1313622146844864,0.9115144610404968,0.0,0.0,7.0,17.0,3.0,1.0,0.0,0.1577703803777694,-4.98169469833374
FXKZZOWNHSWDFC-UHFFFAOYSA-O,FXKZZOWNHSWDFC,Cc1cc(C[NH+](C)C)c(OC(=O)N(C)C)cc1C,geom_drugs,True,batch4,-5.159877777099609,0.2797456383705139,3.320647954940796,4.334293365478516,2.152862310409546,0.913777768611908,1.0,0.9970521926879884,0.6666666865348816,0.0,2.1063554286956787,0.0,0.0162571631371974,5.205610752105713,0.1909262239933014,0.088881105184555,0.7272128462791443,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.158023715019226,-5.159877777099609
FXMCSZOBLACMJZ-UHFFFAOYSA-N,FXMCSZOBLACMJZ,O=C(Nc1ccccc1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch4,-5.0864691734313965,0.3255610167980194,0.9134942889213562,2.408566474914551,3.1489505767822266,0.8178351521492004,1.0,1.0,0.8888888955116272,0.0,2.225322723388672,0.0,0.0130825797095894,1.7853946685791016,0.2752223908901214,0.0431510098278522,0.4035367369651794,0.0,0.0,2.0,17.0,3.0,2.0,0.0,0.2822515666484833,-5.0864691734313965
FXQWOXNFCWJJTL-UHFFFAOYSA-N,FXQWOXNFCWJJTL,CSc1nc(-c2ccccc2)ccc1C(N)=O,geom_drugs,True,batch4,-5.880751609802246,0.348995953798294,3.230671167373657,2.3763718605041504,1.3847379684448242,0.7778924703598022,1.0,0.7198113203048706,0.7058823704719543,0.0,2.341712474822998,0.0,0.0,2.331908941268921,0.8962020874023438,0.0,0.6169121861457825,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1833263039588928,-5.880751609802246
FXTBDJZGDJJCQU-UHFFFAOYSA-O,FXTBDJZGDJJCQU,C[NH+](C)CCc1cc2c(c3c1ccc1ccccc13)OCO2,geom_drugs,True,batch4,-3.450153589248657,0.2267101258039474,5.570841312408447,6.638664245605469,2.5558035373687744,0.9953261613845824,0.7675695419311523,0.6801304221153259,0.2727272808551788,0.0,2.583984851837158,0.0,0.0635837242007255,3.709220409393311,0.0,0.1356843262910843,0.4625190496444702,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.136998102068901,-3.450153589248657
FYKVEPBIDVMZHD-UHFFFAOYSA-N,FYKVEPBIDVMZHD,CC1(C)CC2CC(C)(CN2C(=S)Nc2ccccc2F)C1,geom_drugs,True,batch4,-5.902209281921387,0.253193199634552,3.10620665550232,3.821523904800415,1.5827035903930664,1.0314838886260986,1.0,0.8701874017715454,0.6190476417541504,0.0,2.2931463718414307,0.0,0.0,3.7605273723602295,0.2983407080173492,0.0,0.7363103032112122,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1458495259284973,-5.902209281921387
FYMZPIUADONJTH-UHFFFAOYSA-N,FYMZPIUADONJTH,O=S(=O)(Cc1ccccc1Cl)N1CCCCC1,geom_drugs,True,batch4,-6.410378456115723,0.3037058711051941,0.9909796118736268,1.4504338502883911,2.7987775802612305,0.8432401418685913,1.0,1.0,0.8823529481887817,0.0,2.2824714183807373,0.0,0.0,1.5556480884552002,0.5956465005874634,0.0,1.0,0.0,0.0,5.0,21.0,3.0,0.0,0.0,0.1557133048772812,-6.410378456115723
FYVNGJSPMOPMIN-UHFFFAOYSA-N,FYVNGJSPMOPMIN,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1Cl,geom_drugs,True,batch4,-4.788153171539307,0.2725547552108764,4.139767646789551,3.521259069442749,2.508874893188477,0.9162724018096924,0.9370409846305848,0.8811323046684265,0.550000011920929,1.0,2.010148286819458,0.0,0.0591877847909927,4.153147220611572,0.5924689173698425,0.0742796957492828,0.1089198812842369,0.0,0.0,4.0,14.0,1.0,2.0,0.0,0.1243320330977439,-4.788153171539307
FYXDXHIWRLGMCA-UHFFFAOYSA-N,FYXDXHIWRLGMCA,Nc1ccc2c(c1)N=[N+]([O-])c1cc(N)ccc1C2,geom_drugs,True,batch4,-8.154324531555176,0.3513396680355072,1.290835738182068,0.9669896364212036,2.583014249801636,0.7623512744903564,1.0,1.0,0.9444444179534912,1.0,1.8558378219604488,0.0,0.0,1.9106427431106567,0.0,0.0,1.0,0.0,0.0,7.0,19.0,4.0,3.0,0.4062666594982147,0.381828099489212,-8.154324531555176
FZKJBEGPGXLXQY-UHFFFAOYSA-O,FZKJBEGPGXLXQY,O=C(O)c1ccc2c(c1)c1c3n2CC[NH2+]C3CCC1,geom_drugs,True,batch4,-4.974338054656982,0.252122014760971,4.061404228210449,3.403435707092285,1.5787408351898191,0.8377347588539124,0.7797418236732483,0.6679243445396423,0.5263158082962036,0.0,2.247667074203491,0.0,0.0005013951449654,7.693972110748291,0.2722666263580322,0.1562930047512054,0.2705481648445129,0.0,0.0,1.0,11.0,2.0,2.0,0.0,0.1551991105079651,-4.974338054656982
FZLKYLMHWVPLJI-UHFFFAOYSA-N,FZLKYLMHWVPLJI,Cc1cc(C)n2c(nc3ccccc32)c1C(=O)NN,geom_drugs,True,batch4,-5.391780376434326,0.2891054153442383,4.441281795501709,5.126546859741211,1.9320933818817136,0.8174050450325012,0.9165643453598022,0.7935730814933777,0.5789473652839661,1.0,1.8462176322937007,0.0,0.0,7.444911956787109,0.1130056083202362,0.0,0.7083062529563904,0.0,0.0,1.0,13.0,2.0,0.0,0.0828000009059906,0.1719255298376083,-5.391780376434326
FZPYMNOBFYWKFC-UHFFFAOYSA-N,FZPYMNOBFYWKFC,Cc1ccc(CCNc2ccccc2)c[n+]1[O-],geom_drugs,True,batch4,-6.101234436035156,0.3345416188240051,2.668536901473999,3.76945424079895,2.4259917736053467,0.7968458533287048,1.0,0.8495286703109741,0.6470588445663452,0.0,2.349393129348755,0.0,0.0,1.3172411918640137,0.659911036491394,0.0,1.0,0.0,0.0,7.0,18.0,3.0,2.0,0.0,0.1439050137996673,-6.101234436035156
FZTUDELWHQGJRB-UHFFFAOYSA-N,FZTUDELWHQGJRB,Cc1cccc(C)c1NC(=S)N(c1ccccc1)C(C)C,geom_drugs,True,batch4,-2.39421820640564,0.2384772896766662,4.903586864471436,5.106888771057129,1.5577322244644165,1.0486881732940674,0.984786093235016,0.8973469734191895,0.4761904776096344,1.0,2.095026969909668,0.0,0.0,5.144060134887695,0.3410019278526306,0.0,0.8445920944213867,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.2160600125789642,-2.39421820640564
FZUXLTALLYHROF-UHFFFAOYSA-N,FZUXLTALLYHROF,O=C(Nc1nc(=S)ss1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-4.782531261444092,0.2448646575212478,4.347213268280029,5.15483283996582,2.941447496414185,0.7993978261947632,0.688806414604187,0.2212852239608764,0.529411792755127,1.0,1.858670711517334,0.0,0.0,5.230747222900391,0.1853077858686447,0.0,0.680075466632843,0.0,0.0,0.0,3.0,3.0,0.0,0.0,0.1725472658872604,-4.782531261444092
FZWUCEJPJYFOOI-IKKSVTPCSA-N,FZWUCEJPJYFOOI,COc1ccccc1/C=C1/C(=N/O)C2CCN1CC2,geom_drugs,True,batch4,-5.445646286010742,0.3348244428634643,2.907120704650879,2.008608341217041,1.9853713512420652,0.8757275938987732,1.0,0.9970521926879884,0.7368420958518982,0.0,2.255147695541382,0.0,0.1064458042383194,2.789590835571289,0.0,0.111023835837841,0.3613880574703216,1.0,0.7392648458480835,9.0,20.0,4.0,3.0,0.0,0.1543822139501571,-5.445646286010742
FZYGUNVGIVFREA-UHFFFAOYSA-N,FZYGUNVGIVFREA,Cc1ccccc1C1=NC(c2ccc(F)cc2F)ON1,geom_drugs,True,batch4,-6.272154808044434,0.3062902987003326,0.6135508418083191,2.2870912551879883,3.028870105743408,0.8388530611991882,1.0,1.0,0.949999988079071,0.0,2.216619968414306,0.0,0.0,3.965993642807007,0.1616206765174865,0.0,0.746997594833374,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.1131014451384544,-6.272154808044434
GABJWTXMMJYRHL-UHFFFAOYSA-N,GABJWTXMMJYRHL,CC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1,geom_drugs,True,batch4,-5.676587104797363,0.2494602799415588,3.8742828369140634,4.743573188781738,1.8347753286361692,0.8205591440200806,0.7336087822914124,0.7336087822914124,0.4444444477558136,1.0,1.8090271949768064,0.0,0.0182419512420892,5.009054183959961,0.5361514687538147,0.0413425825536251,0.5624114871025085,0.0,0.0,3.0,13.0,0.0,2.0,0.0,0.1300286203622818,-5.676587104797363
GAHYHWFZCRIXAD-UHFFFAOYSA-N,GAHYHWFZCRIXAD,Cc1nc(N2CCN(C)CC2)c2c3c(sc2n1)CCCC3,geom_drugs,True,batch4,-3.896512985229492,0.2764422595500946,4.799144744873047,4.555434226989746,0.4330993890762329,1.0036128759384155,1.0,0.8276538848876953,0.4761904776096344,0.0,2.266735553741455,0.0,0.0468580313026905,1.997008204460144,0.0,0.1345676332712173,1.0,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.195238247513771,-3.896512985229492
GAJAKAFGYIZYSZ-AATRIKPKSA-N,GAJAKAFGYIZYSZ,O=C(/C=C/c1ccco1)Nc1cccnc1Cl,geom_drugs,True,batch4,-5.215364933013916,0.3753684163093567,1.8198546171188357,2.723538637161255,3.0933985710144043,0.7449749112129211,1.0,0.8073705434799194,0.7058823704719543,0.0,2.428683042526245,0.0,0.0,2.9397125244140625,0.0,0.0,0.2981817722320556,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1420816928148269,-5.215364933013916
GAKNAGVJORYTSD-UHFFFAOYSA-N,GAKNAGVJORYTSD,CC(=O)N1CCN=C1SCc1ccc(C)cc1,geom_drugs,True,batch4,-5.617274284362793,0.3436695635318756,1.5667105913162231,1.6271952390670776,2.6780874729156494,0.8260645270347595,1.0,0.9711086750030518,0.8235294222831726,1.0,1.996351957321167,0.0,0.0876182317733764,3.3556840419769287,0.61083984375,0.088150754570961,0.713228702545166,0.0,0.0,6.0,19.0,3.0,0.0,0.0,0.1663691848516464,-5.617274284362793
GAQBFHCVQQXSMW-UHFFFAOYSA-N,GAQBFHCVQQXSMW,O=C(O)c1ccc(Cl)c(NCc2cccs2)c1,geom_drugs,True,batch4,-5.805275917053223,0.3456690013408661,2.209469079971313,3.670688390731812,2.6557416915893555,0.7821648716926575,1.0,1.0,0.8235294222831726,0.0,2.2465944290161133,0.0,0.0,3.1011786460876465,0.6057960391044617,0.0,1.0,0.0,0.0,5.0,19.0,1.0,1.0,0.0,0.3763413429260254,-5.805275917053223
GAVZNUSBNNCFFC-UHFFFAOYSA-N,GAVZNUSBNNCFFC,Fc1ccc(CNCc2ccc(Br)cc2)cc1,geom_drugs,True,batch4,-5.609131336212158,0.3808864653110504,2.8334386348724365,3.5147528648376465,1.868388533592224,0.8125591278076172,1.0,0.9962564706802368,0.7058823704719543,1.0,1.9084914922714236,0.0,0.1502367705106735,3.5114433765411377,0.582556962966919,0.1539244353771209,1.0,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1069874390959739,-5.609131336212158
GAWIINVGWPHVKR-UHFFFAOYSA-O,GAWIINVGWPHVKR,O=C(CC[NH+]1CCCCCC1)c1ccccc1,geom_drugs,True,batch4,-6.289654731750488,0.3430604934692383,1.2501239776611328,2.640127182006836,2.6770882606506348,0.8588674068450928,1.0,1.0,0.8235294222831726,0.0,2.411992073059082,0.0,0.1065515354275703,2.965287446975708,0.6035315990447998,0.1080291718244552,1.0,0.0,0.0,4.0,26.0,2.0,1.0,0.0,0.1505075544118881,-6.289654731750488
GAXUAFBVELCHBS-UHFFFAOYSA-N,GAXUAFBVELCHBS,CSc1nc(N2CCN(C)CC2)c2ccccc2n1,geom_drugs,True,batch4,-4.503576755523682,0.2894646525382995,4.445606708526611,3.650124073028565,1.3649038076400757,0.9032257795333862,0.9383791089057922,0.7279486656188965,0.4736842215061188,0.0,2.340543746948242,0.0,0.0643296092748642,1.4265015125274658,0.6934065818786621,0.1412235647439956,1.0,0.0,0.0,9.0,17.0,3.0,2.0,0.0,0.1503252387046814,-4.503576755523682
GAXYQWMFLSAFMB-UHFFFAOYSA-N,GAXYQWMFLSAFMB,O=S(=O)(Cc1ccccc1)Nc1ccccc1Br,geom_drugs,True,batch4,-5.992358684539795,0.2875506281852722,0.7848395705223083,2.042853593826294,3.3639843463897705,0.8542509078979492,1.0,1.0,0.8888888955116272,1.0,1.998096466064453,0.0,0.0,1.777793526649475,0.4045024514198303,0.0,1.0,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.1343839466571808,-5.992358684539795
GBEPLFGTVCECGW-UHFFFAOYSA-N,GBEPLFGTVCECGW,CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)C1,geom_drugs,True,batch4,-5.595136642456055,0.3218289613723755,3.797515153884888,4.804788589477539,2.588056325912476,0.7349390387535095,0.79353928565979,0.6817218661308289,0.5882353186607361,1.0,1.906251311302185,0.0,0.0,6.105310916900635,0.2038100808858871,0.0,1.0,0.0,0.0,0.0,11.0,2.0,3.0,0.0664666667580604,0.1254709362983703,-5.595136642456055
GBPRVFZFHHLXPS-UHFFFAOYSA-N,GBPRVFZFHHLXPS,Cc1ccc(NC(=O)C2CC3CCC2C3)c(Br)c1,geom_drugs,True,batch4,-5.751621246337891,0.2825186252593994,0.9258167147636414,2.490374565124512,2.912590742111206,0.8859068155288696,1.0,1.0,0.9444444179534912,0.0,2.231222629547119,0.0,0.0,2.956925630569458,0.5913340449333191,0.0,0.8074604868888855,0.0,0.0,2.0,25.0,2.0,1.0,0.0,0.1248517781496048,-5.751621246337891
GBTQIQHSKGDVDJ-FUNVUKJBSA-N,GBTQIQHSKGDVDJ,ON1C(c2ccc(Cl)cc2Cl)N(O)[C@H]2CCCC[C@H]21,geom_drugs,True,batch4,-6.113193988800049,0.2024535983800888,4.332376003265381,3.372068405151367,1.391696810722351,0.9099641442298888,0.7952245473861694,0.7692810893058777,0.4736842215061188,2.0,1.7395280599594116,0.0,0.0,3.688142538070679,0.9197531342506408,0.0,1.0,1.0,0.8951225876808167,4.0,11.0,0.0,2.0,0.0,0.1537018716335296,-6.113193988800049
GBZZDWZOHYXHMC-UHFFFAOYSA-N,GBZZDWZOHYXHMC,c1csc(-c2nc3ccccn3c2NC2CCCCC2)c1,geom_drugs,True,batch4,-4.929224491119385,0.2242512106895446,3.977344751358032,4.741018295288086,1.868939518928528,0.9792975187301636,0.9042982459068298,0.6938678622245789,0.523809552192688,1.0,2.0241904258728027,0.0,0.0,3.8179311752319336,0.5715706944465637,0.0,1.0,0.0,0.0,4.0,12.0,3.0,1.0,0.0,0.127636969089508,-4.929224491119385
GCILWQXCVMXYDE-XBXAJMJHSA-N,GCILWQXCVMXYDE,CN1C[C@@H]2C(c3ccccc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1,geom_drugs,True,batch4,-4.618398666381836,0.3015184104442596,5.818809986114502,5.530421257019043,0.8189743161201477,1.2963440418243408,1.0,0.9192217588424684,0.3928571343421936,0.0,2.156062602996826,0.0,0.1144760400056839,3.4193246364593506,0.6442490816116333,0.1158610135316848,1.0,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1576562672853469,-4.618398666381836
GCIVSMPSTFUWAR-UHFFFAOYSA-N,GCIVSMPSTFUWAR,CCCN1CNC(=S)N(c2cccc(C)c2C)C1,geom_drugs,True,batch4,-4.963558197021484,0.2620910704135895,4.01609468460083,4.547399997711182,1.3038026094436646,0.9148674011230468,1.0,0.8017104268074036,0.5555555820465088,1.0,1.9992737770080569,0.0,0.0,5.080909729003906,0.2092668116092682,0.0,0.8188380599021912,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1240733340382576,-4.963558197021484
GCKFUYQCUCGESZ-BPIQYHPVSA-N,GCKFUYQCUCGESZ,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC,geom_drugs,True,batch4,-4.557984352111816,0.2401540577411651,5.610764980316162,4.548159122467041,-0.5989296436309814,1.16797137260437,1.0,0.9192217588424684,0.4583333432674408,1.0,1.9578264951705933,0.0,0.0,4.438714981079102,0.0,0.0,0.4143848121166229,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.2441983669996261,-4.557984352111816
GCQCAGBKTZBKIS-UHFFFAOYSA-N,GCQCAGBKTZBKIS,C#CCN(C(=O)Nc1ccccc1)c1ccccc1,geom_drugs,True,batch4,-3.499264717102051,0.3152222335338592,3.358816623687744,3.3991475105285645,1.2456599473953247,0.8535053730010986,1.0,0.94516521692276,0.6842105388641357,0.0,2.2784674167633057,0.0,0.0383775979280471,3.916811227798462,0.4442432820796966,0.0436380058526992,0.7104415893554688,0.0,0.0,8.0,18.0,3.0,1.0,0.0,0.6742873191833496,-3.499264717102051
GDAVECVUNPFRFG-UHFFFAOYSA-N,GDAVECVUNPFRFG,CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch4,-5.822297096252441,0.2796103954315185,1.5849634408950806,2.985731840133667,2.593446016311645,0.8699355125427246,1.0,1.0,0.7894737124443054,1.0,1.828030705451965,0.0,0.0,2.820037841796875,0.0,0.0,0.5215863585472107,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.211880013346672,-5.822297096252441
GDPOUYRQYHUWBZ-UHFFFAOYSA-N,GDPOUYRQYHUWBZ,CSC1=NCCN1C(=O)Cc1cccc2ccccc12,geom_drugs,True,batch4,-5.170925140380859,0.2862549722194671,3.1182546615600586,4.3994646072387695,2.374471426010132,0.9234695434570312,1.0,0.8754721879959106,0.6000000238418579,0.0,2.3041975498199463,0.0,0.0371145457029342,1.446979284286499,0.8529055714607239,0.0800202190876007,1.0,1.0,0.2731077075004577,9.0,18.0,3.0,0.0,0.0,0.1439651548862457,-5.170925140380859
GDUBLSOQJYDQTC-UHFFFAOYSA-N,GDUBLSOQJYDQTC,O=C(CCc1ccccc1)NCc1ccc(F)cc1,geom_drugs,True,batch4,-5.334351062774658,0.2896785736083984,2.35687255859375,3.860233783721924,2.558467388153076,0.869792103767395,1.0,1.0,0.6842105388641357,0.0,2.406911849975586,0.0,0.0,3.4583075046539307,0.0,0.0,0.7859281301498413,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.2012475728988647,-5.334351062774658
GDVQIRCVJXZVOA-UHFFFAOYSA-N,GDVQIRCVJXZVOA,C=C1C2(C(=O)Nc3nccs3)CCC(C2)C1(C)C,geom_drugs,True,batch4,-6.09716272354126,0.2892030775547027,2.391047477722168,3.0000340938568115,1.760547399520874,0.870795726776123,1.0,1.0,0.7777777910232544,0.0,2.116176128387451,0.0,0.0,3.688217878341675,0.3970824778079986,0.0,0.9662391543388368,0.0,0.0,8.0,27.0,2.0,1.0,0.0,0.1891913563013076,-6.09716272354126
GDXYOBACYPJJOL-UHFFFAOYSA-N,GDXYOBACYPJJOL,Cc1cccc(NC(=O)Nc2nc(C)cs2)c1,geom_drugs,True,batch4,-4.5208258628845215,0.3322696387767792,2.859218120574951,3.9064478874206543,2.504788637161255,0.7828817367553711,0.9521296620368958,0.5722878575325012,0.6470588445663452,1.0,1.886094570159912,0.0,0.020273232832551,3.853842496871948,0.0,0.0451200231909751,0.4955229461193084,0.0,0.0,1.0,11.0,4.0,1.0,0.0,0.1339264661073684,-4.5208258628845215
GECUJJWAALFROD-UHFFFAOYSA-N,GECUJJWAALFROD,O=C(CN1CCOCC1)Nc1ccccc1F,geom_drugs,True,batch4,-6.285040855407715,0.3550819456577301,0.9911307096481324,2.4522347450256348,3.0574893951416016,0.7701792120933533,1.0,1.0,0.8823529481887817,0.0,2.2062675952911377,0.0,0.0,3.358565330505371,0.3893555402755737,0.0,0.8191919326782227,0.0,0.0,3.0,23.0,3.0,1.0,0.0,0.3200289011001587,-6.285040855407715
GETWVIWWBKOQNY-UHFFFAOYSA-N,GETWVIWWBKOQNY,Cc1cc(NC(=O)NC(C(F)(F)F)C(F)(F)F)no1,geom_drugs,True,batch4,-5.431752681732178,0.3736515641212463,2.2340307235717773,3.353995561599731,2.9243571758270264,0.7287168502807617,0.9295642375946044,0.6987772583961487,0.7368420958518982,0.0,2.1191160678863525,0.0,0.0063594481907784,1.8267120122909544,0.0,0.020380301401019,0.4587965905666351,0.0,0.0,3.0,11.0,3.0,1.0,0.0715999975800514,0.2749899923801422,-5.431752681732178
GEUJJEYGSRWXPC-JISBIHODSA-N,GEUJJEYGSRWXPC,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C,geom_drugs,True,batch4,-4.480865001678467,0.2486192286014557,4.512498378753662,3.741776466369629,1.2116916179656982,0.8885734677314758,0.809753954410553,0.6979365348815918,0.4736842215061188,0.0,2.189327478408813,0.0,0.0327789559960365,1.9936463832855225,0.4411420226097107,0.0471629649400711,1.0,0.0,0.0,5.0,14.0,2.0,1.0,0.0299999993294477,0.2052871584892273,-4.480865001678467
GFDAKYYSCBUXDF-UHFFFAOYSA-N,GFDAKYYSCBUXDF,CCc1ccc2c(c1)C(NC(C)=O)C(=O)N2CC,geom_drugs,True,batch4,-6.313372611999512,0.289233535528183,3.631443977355957,4.4832258224487305,2.049412250518799,0.8511541485786438,1.0,0.9970521926879884,0.6111111044883728,1.0,1.9291168451309204,0.0,0.0,5.002079963684082,0.4295666217803955,0.0,0.6795834898948669,0.0,0.0,7.0,20.0,1.0,2.0,0.0,0.1998734027147293,-6.313372611999512
GFDYLKPRANHQGO-UHFFFAOYSA-N,GFDYLKPRANHQGO,COc1cc(C(=S)N2CCCC2)cc(OC)c1O,geom_drugs,True,batch4,-3.729890584945679,0.2217041403055191,4.892037868499756,5.132439613342285,0.6938520073890686,0.8614193797111511,0.7116138935089111,0.6501182317733765,0.3888888955116272,0.0,2.2557780742645264,0.0,0.0,8.405292510986328,0.3122139871120453,0.0,0.5680871605873108,0.0,0.0,6.0,14.0,1.0,2.0,0.0,0.1685151308774948,-3.729890584945679
GFHIMHLLQNLTFQ-UHFFFAOYSA-N,GFHIMHLLQNLTFQ,COc1ccc(C2NC(=O)c3ccccc3O2)cc1,geom_drugs,True,batch4,-6.099825859069824,0.3123104870319366,3.096559762954712,4.249722957611084,2.2556357383728027,0.8139641284942627,1.0,0.8714034557342529,0.6315789222717285,1.0,1.873135089874268,0.0,0.0,6.592250823974609,0.0476769804954528,0.0,0.2962518334388733,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1404692083597183,-6.099825859069824
GFQVORZVVUNKNH-UHFFFAOYSA-N,GFQVORZVVUNKNH,Cc1nc(N2CCNCC2)c2c3c(sc2n1)CCCC3,geom_drugs,True,batch4,-4.735007286071777,0.2651017904281616,3.687864303588867,4.06615686416626,1.238966703414917,0.9432831406593324,1.0,0.8714034557342529,0.6000000238418579,0.0,2.144908905029297,0.0,0.0011619309661909,7.61444616317749,0.420922040939331,0.1517018973827362,0.1176493987441062,0.0,0.0,6.0,16.0,2.0,2.0,0.0,0.206160232424736,-4.735007286071777
GFSWZCLVCHBMAD-UHFFFAOYSA-N,GFSWZCLVCHBMAD,c1ccc(NC2=NCCN2CC2CCCC2)cc1,geom_drugs,True,batch4,-4.311533451080322,0.3026477098464966,3.0611321926116943,2.7222511768341064,3.073781728744507,0.8758136034011841,1.0,0.8714034557342529,0.6666666865348816,0.0,2.370807647705078,0.0,0.03502843901515,2.1858110427856445,0.6664281487464905,0.0452999137341976,0.796862006187439,0.0,0.0,5.0,17.0,3.0,0.0,0.0,0.151954248547554,-4.311533451080322
GFUFVXIKRWWWKO-UHFFFAOYSA-N,GFUFVXIKRWWWKO,O=C(O)C1CCCN1c1ncnc2ccccc12,geom_drugs,True,batch4,-4.18679141998291,0.3470679521560669,3.256685495376587,2.3600003719329834,1.7271137237548828,0.7737920880317688,0.9327452182769777,0.6979365348815918,0.6111111044883728,0.0,2.279627799987793,0.0,0.0259154941886663,5.927141189575195,0.655271589756012,0.1663619577884674,0.2393704652786255,0.0,0.0,4.0,14.0,4.0,3.0,0.0842666700482368,0.1876954585313797,-4.18679141998291
GGVNEIPBUXHWIQ-UXBLZVDNSA-N,GGVNEIPBUXHWIQ,CCn1c(C)cc(/C=C2/SC(=S)NC2=O)c1C,geom_drugs,True,batch4,-6.99688196182251,0.3022055029869079,0.3758434355258941,1.6357852220535278,3.370462656021118,0.8292472958564758,1.0,1.0,0.9411764740943908,1.0,1.9510639905929563,0.0,0.0,3.148884534835815,0.0,0.0,0.4733073115348816,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.2032975107431411,-6.99688196182251
GGWVAZOUTCDWFT-UHFFFAOYSA-N,GGWVAZOUTCDWFT,Cc1cc(NC(=O)c2cccnc2)ccc1Br,geom_drugs,True,batch4,-5.310332298278809,0.3313665688037872,3.116262197494507,3.276426076889038,1.1349488496780396,0.785175621509552,0.992080807685852,0.8487329483032227,0.6470588445663452,1.0,1.8923503160476685,0.0,0.0,4.409234523773193,0.3938611447811126,0.0,0.3157652020454407,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1712049692869186,-5.310332298278809
GGZDMHAPFHRWSV-GXDHUFHOSA-N,GGZDMHAPFHRWSV,CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc[nH]1,geom_drugs,True,batch4,-7.239487648010254,0.3060129582881927,1.0005812644958496,2.6738216876983643,2.778034210205078,0.8233404755592346,1.0,1.0,0.8947368264198303,1.0,2.017202615737915,0.0,0.0,2.859583139419556,0.0,0.0,0.0191755965352058,0.0,0.0,5.0,20.0,4.0,1.0,0.0,0.1590099930763244,-7.239487648010254
GHEVUVVZMQETCL-NTMALXAHSA-N,GHEVUVVZMQETCL,O=C1CCCC/C1=C/Nc1ccc2c(c1)OCO2,geom_drugs,True,batch4,-7.030815601348877,0.3819533586502075,2.3356921672821045,1.6819411516189575,2.652651071548462,0.7958422899246216,1.0,0.86733478307724,0.7777777910232544,2.0,1.8718931674957275,0.0,0.1481512933969497,3.7200660705566406,0.1272737830877304,0.1585153043270111,0.4682659208774566,2.0,1.3638700246810913,7.0,15.0,4.0,3.0,0.0,0.1625562906265258,-7.030815601348877
GHFNWUSSYHRTDE-UHFFFAOYSA-N,GHFNWUSSYHRTDE,CNC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,geom_drugs,True,batch4,-7.104243278503418,0.33106529712677,1.1528000831604004,1.266726016998291,2.579220771789551,0.7881577014923096,1.0,1.0,0.8235294222831726,1.0,1.948710799217224,0.0,0.0,2.076833963394165,0.3938421905040741,0.0,0.6409587860107422,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.1490991562604904,-7.104243278503418
GHGXISCVVAWUCM-UHFFFAOYSA-N,GHGXISCVVAWUCM,CCN(Cc1ccccc1)Cc1c(F)cccc1F,geom_drugs,True,batch4,-6.965725898742676,0.3351486027240753,1.6365690231323242,3.182840347290039,2.640944719314575,0.8798853158950806,1.0,1.0,0.7894737124443054,0.0,2.3754889965057373,0.0,0.1112720891833305,2.6543099880218506,0.6829617023468018,0.1198718026280403,1.0,0.0,0.0,7.0,27.0,1.0,1.0,0.0,0.3858649730682373,-6.965725898742676
GHIYMSVUXQLJSA-UHFFFAOYSA-N,GHIYMSVUXQLJSA,CCC1SC2=NCCN2C1(O)c1ccc(Cl)cc1,geom_drugs,True,batch4,-6.287046909332275,0.3089185357093811,3.1981096267700195,3.8490142822265625,1.801551818847656,0.865978479385376,1.0,0.9808375239372252,0.7222222089767456,1.0,1.956004977226257,0.0,0.0608818680047988,4.795401096343994,0.5967799425125122,0.1150378733873367,1.0,0.0,0.0,2.0,17.0,2.0,0.0,0.0,0.1267018020153045,-6.287046909332275
GHKCUYOQOJIXEZ-UHFFFAOYSA-N,GHKCUYOQOJIXEZ,Cc1cc(NCC2CCCCC2)nc2ccccc12,geom_drugs,True,batch4,-5.189418315887451,0.278944194316864,3.098796129226685,4.4660325050354,2.4267518520355225,0.9234695434570312,1.0,1.0,0.5789473652839661,1.0,1.999360203742981,0.0,0.0430906042456626,4.638943195343018,0.2198225259780883,0.1446173936128616,0.5638293027877808,0.0,0.0,10.0,23.0,2.0,0.0,0.0,0.1309064924716949,-5.189418315887451
GHNDCJFNRIXYPW-UHFFFAOYSA-N,GHNDCJFNRIXYPW,COc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,geom_drugs,True,batch4,-5.294053077697754,0.2697103917598724,3.526451587677002,4.7896728515625,2.4271256923675537,0.875899612903595,0.9709548354148864,0.7716982960700989,0.523809552192688,1.0,1.924732089042664,0.0,0.0002791913284454,6.72903299331665,0.2150158286094665,0.0125636486336588,0.735418438911438,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1427684426307678,-5.294053077697754
GHQDFIOBDCKPNG-UHFFFAOYSA-N,GHQDFIOBDCKPNG,Cc1ccc(NC(=O)N2CCCCCC2)cc1C,geom_drugs,True,batch4,-5.448599338531494,0.2892709374427795,1.0939875841140747,1.373222827911377,2.786417245864868,0.8920716643333435,1.0,1.0,0.8888888955116272,0.0,2.234627246856689,0.0,0.0205064304172992,2.700258016586304,0.0,0.0436551496386528,0.7761514782905579,0.0,0.0,5.0,27.0,3.0,2.0,0.0,0.2119629681110382,-5.448599338531494
GHQNMKXHBGBQQQ-UHFFFAOYSA-N,GHQNMKXHBGBQQQ,O=C1C2CC=C(Cl)CC2C(=O)N1c1ncn[nH]1,geom_drugs,True,batch4,-6.918686389923096,0.3983414769172668,0.8565605282783508,1.6497814655303955,3.3060476779937744,0.71595698595047,1.0,0.94516521692276,0.9411764740943908,0.0,2.262638568878174,0.0,0.0,1.9833450317382808,0.1831914037466049,0.0,0.8216896653175354,0.0,0.0,4.0,18.0,6.0,0.0,0.3158333301544189,0.0921719372272491,-6.918686389923096
GHSABYPLKMNQKJ-UHFFFAOYSA-N,GHSABYPLKMNQKJ,COc1cccc(NC(=S)Nc2ccc(F)cc2)c1,geom_drugs,True,batch4,-4.776435852050781,0.2864800989627838,3.72845983505249,4.712587356567383,1.7995760440826416,0.8562580943107605,1.0,0.7716982960700989,0.5789473652839661,1.0,1.8034597635269165,0.0,0.0,4.940221786499023,0.1804927736520767,0.0,0.8012039661407471,0.0,0.0,2.0,15.0,2.0,2.0,0.0,0.17399762570858,-4.776435852050781
GHUOKLVMULNZKL-UHFFFAOYSA-N,GHUOKLVMULNZKL,C1CCN=C(Nc2nc3c(s2)CCCC3)CC1,geom_drugs,True,batch4,-5.626418113708496,0.3083690702915191,0.7598893046379089,1.4646018743515017,2.9416751861572266,0.8354122042655945,1.0,1.0,0.8823529481887817,0.0,2.2741260528564453,0.0,0.0,1.509115219116211,0.5003110766410828,0.0,0.8024659752845764,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.0900451391935348,-5.626418113708496
GHWJEDJMOVUXEC-UHFFFAOYSA-N,GHWJEDJMOVUXEC,Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1,geom_drugs,True,batch4,-6.570603847503662,0.2692415118217468,4.26099967956543,4.574904441833496,1.4532933235168457,0.9146666526794434,1.0,0.9711086750030518,0.550000011920929,2.0,1.6875489950180054,0.0,0.0379740335047245,5.489527225494385,0.3164786994457245,0.1408064365386963,1.0,0.0,0.0,4.0,19.0,1.0,2.0,0.0,0.1447499990463256,-6.570603847503662
GIMCMADGNGMRAZ-UHFFFAOYSA-N,GIMCMADGNGMRAZ,Cc1noc(C)c1C(=O)NCc1ccccc1,geom_drugs,True,batch4,-5.3789963722229,0.353353202342987,2.629691362380981,3.5501551628112797,1.9663482904434204,0.7723584175109863,1.0,1.0,0.7647058963775635,0.0,2.2479569911956787,0.0,0.0,4.113209247589111,0.2986187934875488,0.0,0.798191249370575,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1446073651313781,-5.3789963722229
GIMKWKFNPFGPJZ-UHFFFAOYSA-N,GIMKWKFNPFGPJZ,Cc1cc(NC(=O)Nc2ccccc2Cl)no1,geom_drugs,True,batch4,-4.691319942474365,0.363617867231369,2.658567190170288,3.419951677322388,1.6243993043899536,0.7463225722312927,0.9204791188240052,0.5722878575325012,0.6470588445663452,1.0,2.044631004333496,0.0,0.0427079685032367,3.396162271499634,0.4320359230041504,0.0431207977235317,0.3643452525138855,0.0,0.0,5.0,11.0,5.0,2.0,0.1193333342671394,0.1850257217884063,-4.691319942474365
GISGQCIMCOBQEI-UHFFFAOYSA-N,GISGQCIMCOBQEI,Cc1ccc(CC(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch4,-6.5375189781188965,0.3665585219860077,0.3229317963123321,1.7641578912734983,3.4152462482452397,0.8410322666168213,1.0,1.0,0.9411764740943908,0.0,2.299859523773194,0.0,0.1368028819561004,3.2845723628997803,0.6644995808601379,0.1370477229356765,1.0,0.0,0.0,7.0,27.0,3.0,1.0,0.0,0.1465010046958923,-6.5375189781188965
GITKAIGUCWKQQC-UHFFFAOYSA-N,GITKAIGUCWKQQC,FC(F)(F)c1cccc(NC(=S)NC2CCCC2)c1,geom_drugs,True,batch4,-6.2368597984313965,0.247138500213623,3.671178817749024,2.6794471740722656,0.4031068682670593,0.8699355125427246,0.8595577478408813,0.7721186280250549,0.5789473652839661,1.0,1.978227138519287,0.0,0.0058637023903429,2.688901424407959,0.0,0.012518829666078,0.5828927755355835,0.0,0.0,1.0,13.0,1.0,2.0,0.0,0.2636591494083404,-6.2368597984313965
GIWBUHBKOODNAJ-UHFFFAOYSA-N,GIWBUHBKOODNAJ,CCC(=O)Nc1nc2c(OC)ccc(C)c2s1,geom_drugs,True,batch4,-4.375635623931885,0.3218442797660827,3.106541872024536,2.441296339035034,2.4079136848449707,0.7932329773902893,0.9384523034095764,0.6460495591163635,0.6470588445663452,0.0,2.481410264968872,0.0,0.0,2.227452754974365,0.0085305925458669,0.0,0.4048688411712646,0.0,0.0,3.0,12.0,3.0,2.0,0.0,0.1184022724628448,-4.375635623931885
GJTZADUOTNUIOV-UHFFFAOYSA-N,GJTZADUOTNUIOV,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(F)c1,geom_drugs,True,batch4,-6.080313682556152,0.2405876219272613,4.046054840087891,4.754714012145996,1.6375452280044556,1.1122007369995115,1.0,0.9970521926879884,0.5199999809265137,1.0,2.056939601898194,0.0,0.0,4.054415702819824,0.3824689090251922,0.0,1.0,0.0,0.0,5.0,20.0,3.0,3.0,0.0,0.239871546626091,-6.080313682556152
GJUPMIOTRBVKSA-UHFFFAOYSA-O,GJUPMIOTRBVKSA,C[NH+](C)CC(C(=O)c1ccccc1)c1ccccc1,geom_drugs,True,batch4,-5.442650318145752,0.2767812013626098,3.1600711345672607,3.738316535949707,1.59188973903656,0.9194265007972716,1.0,0.94516521692276,0.5789473652839661,0.0,2.107598066329956,0.0,0.0134780230000615,5.740890979766846,0.0,0.1354007869958877,1.0,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1616311371326446,-5.442650318145752
GJYGDTXXORLHBB-UHFFFAOYSA-N,GJYGDTXXORLHBB,COc1ccccc1CC1C(=O)C2CCN1CC2,geom_drugs,True,batch4,-6.342233657836914,0.3591492176055908,0.7065974473953247,1.3162848949432373,3.0808799266815186,0.8501791954040527,1.0,1.0,1.0,0.0,2.172001600265503,0.0,0.1319511383771896,2.448668956756592,0.93077951669693,0.1519507318735122,0.5814906358718872,1.0,0.8593839406967163,13.0,32.0,3.0,2.0,0.0,0.3025559782981872,-6.342233657836914
GJYIWQYBISMEII-UHFFFAOYSA-N,GJYIWQYBISMEII,COc1ccc(N2C(=O)c3ccccc3C2O)cc1,geom_drugs,True,batch4,-6.842742919921875,0.3240760862827301,0.6282116770744324,2.0756547451019287,3.222784280776977,0.8114122152328491,1.0,1.0,0.8947368264198303,0.0,2.2009470462799072,0.0,0.0,1.933443546295166,0.2243695110082626,0.0,0.8359963893890381,1.0,0.5509100556373596,4.0,21.0,3.0,1.0,0.0,0.1221299618482589,-6.842742919921875
GKBYGDYIBQSSSG-UHFFFAOYSA-N,GKBYGDYIBQSSSG,O=C(C1CC1)N1CCN=C1SCc1ccccc1Cl,geom_drugs,True,batch4,-5.222043991088867,0.2860044538974762,2.650782585144043,3.8597373962402335,2.694920778274536,0.9146379828453064,1.0,0.9070757627487184,0.7368420958518982,1.0,1.960920333862305,0.0,0.0529830865561962,4.65977668762207,0.3596302270889282,0.0902613848447799,0.7230214476585388,0.0,0.0,6.0,16.0,3.0,0.0,0.0,0.1351201981306076,-5.222043991088867
GKUSCRCVAUAOEB-XFFZJAGNSA-N,GKUSCRCVAUAOEB,CC1CN/C(=C\C(=O)c2ccccc2)C(=O)N1,geom_drugs,True,batch4,-5.771975040435791,0.3589709401130676,0.8975949883460999,2.500300645828247,2.9486193656921387,0.765304684638977,1.0,0.9929835200309752,0.8823529481887817,0.0,2.250160455703736,0.0,0.0,1.909925937652588,0.3650332391262054,0.0,0.8838244080543518,0.0,0.0,5.0,18.0,4.0,2.0,0.0,0.092004619538784,-5.771975040435791
GKVAYIAPYDCATL-UHFFFAOYSA-N,GKVAYIAPYDCATL,Cc1ccc2[nH]c(=O)c(CNC(C)C)cc2c1,geom_drugs,True,batch4,-6.711545467376709,0.3308630287647247,2.750204801559448,3.5783634185791016,2.094534158706665,0.816516101360321,1.0,0.9192217588424684,0.7058823704719543,1.0,1.8863320350646973,0.0,0.0451032593846321,5.2347331047058105,0.3935112953186035,0.126974880695343,1.0,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.1355664879083633,-6.711545467376709
GKVWXHHCGVTSIY-UHFFFAOYSA-N,GKVWXHHCGVTSIY,O=C(Nc1ccccc1OC(F)F)c1ccc(F)cc1,geom_drugs,True,batch4,-5.782149314880371,0.3254351913928985,0.6971364617347717,2.3563108444213867,3.0542755126953125,0.813734769821167,1.0,1.0,0.949999988079071,0.0,2.368514060974121,0.0,0.0065930564887821,2.149879217147827,0.420068085193634,0.0086859380826354,0.5732970833778381,0.0,0.0,2.0,23.0,3.0,2.0,0.0,0.2266846299171447,-5.782149314880371
GKWALXRXFJAEKR-WQLSENKSSA-N,GKWALXRXFJAEKR,O=C1NC(c2cccc(Br)c2)=N/C1=C\c1ccco1,geom_drugs,True,batch4,-5.069331645965576,0.2877513468265533,4.082641124725342,5.148397922515869,2.226604461669922,0.8206451535224915,0.9198372960090636,0.7968460321426392,0.5789473652839661,1.0,1.911041021347046,0.0,0.0,5.068498134613037,0.4895554184913635,0.0,0.3104053735733032,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1386849582195282,-5.069331645965576
GKYJRGNRZNXLRK-UHFFFAOYSA-N,GKYJRGNRZNXLRK,CC1CCN(C2(O)C(=O)Nc3ccc(Cl)cc32)CC1,geom_drugs,True,batch4,-5.479521751403809,0.2719886004924774,3.0785365104675293,3.568485736846924,1.762784481048584,0.8871971368789673,1.0,1.0,0.7368420958518982,1.0,1.9239007234573364,0.0,0.0,3.8853063583374015,0.3892038762569427,0.0,1.0,0.0,0.0,6.0,22.0,4.0,1.0,0.0,0.1114498898386955,-5.479521751403809
GLEVLJDDWXEYCO-AWEZNQCLSA-N,GLEVLJDDWXEYCO,Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)O)O2,geom_drugs,True,batch4,-4.6442036628723145,0.2955394685268402,3.525803327560425,4.565963745117188,2.077803611755371,0.8401147127151489,1.0,0.8714034557342529,0.6666666865348816,1.0,2.0104899406433105,0.0,0.0,7.573086738586426,0.2591614723205566,0.0,0.6220844388008118,0.0,0.0,4.0,17.0,3.0,3.0,0.0844999998807907,0.2019774466753006,-4.6442036628723145
GLEVLJDDWXEYCO-UHFFFAOYSA-N,GLEVLJDDWXEYCO,Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2,geom_drugs,True,batch4,-4.6442036628723145,0.2957947254180908,3.525803327560425,4.565963745117188,2.077803611755371,0.8396846055984497,1.0,0.8714034557342529,0.6666666865348816,1.0,2.0104899406433105,0.0,0.0,7.573086738586426,0.2591614723205566,0.0,0.6220844388008118,0.0,0.0,4.0,17.0,3.0,3.0,0.0844999998807907,0.2019774466753006,-4.6442036628723145
GLJKDDKHOVGHNK-UHFFFAOYSA-N,GLJKDDKHOVGHNK,O=C(NCc1ccc(Cl)cc1Cl)c1ccccn1,geom_drugs,True,batch4,-6.24741792678833,0.315058559179306,0.5086609125137329,2.1793038845062256,3.0255730152130127,0.8248028755187988,1.0,1.0,0.9444444179534912,0.0,2.301825523376465,0.0,0.0,3.309175729751587,0.0,0.0,0.5773414969444275,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.2347260862588882,-6.24741792678833
GLLRRKNBKAHCOJ-UHFFFAOYSA-N,GLLRRKNBKAHCOJ,CC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2,geom_drugs,True,batch4,-5.785152912139893,0.2627994120121002,3.808408498764038,4.29954719543457,1.4142556190490725,0.8300215005874634,0.8443340063095093,0.5463443398475647,0.5263158082962036,1.0,1.891358733177185,0.0,0.0,5.766427993774414,0.2051370441913604,0.0,0.7419217228889465,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.1990890800952911,-5.785152912139893
GLOJOZSMLUKOKD-UHFFFAOYSA-N,GLOJOZSMLUKOKD,O=C1c2ccccc2NC2(CCCC2)N1N=C1CCCC1,geom_drugs,True,batch4,-5.812582015991211,0.2601070404052734,3.479008436203003,4.348055362701416,1.995850682258606,0.9665089845657348,1.0,0.8932783007621765,0.6666666865348816,0.0,2.1012580394744877,0.0,0.0,3.653211355209351,0.0,0.0,0.5994237065315247,0.0,0.0,6.0,16.0,4.0,1.0,0.0,0.4574995338916778,-5.812582015991211
GLUIXGHGTOYKQB-UHFFFAOYSA-N,GLUIXGHGTOYKQB,Cc1cc(Br)ccc1NC(=S)NC1CCCC1,geom_drugs,True,batch4,-5.776001453399658,0.2746030390262604,1.6087645292282104,2.681082010269165,3.2116823196411133,0.8809748888015747,1.0,0.974381685256958,0.7647058963775635,1.0,1.9200477600097656,0.0,0.0,3.529416561126709,0.0,0.0,0.276930958032608,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1687012165784835,-5.776001453399658
GLXRHRXCWKOJAR-UHFFFAOYSA-N,GLXRHRXCWKOJAR,COc1cc2c(cc1OC)C(c1cccs1)NCC2,geom_drugs,True,batch4,-5.411029815673828,0.2806339263916015,3.3445029258728027,3.985671997070313,1.4867990016937256,0.8926451802253723,1.0,0.9711086750030518,0.6315789222717285,0.0,2.3171169757843018,0.0,0.0018087098142132,7.06502103805542,0.1026210412383079,0.1514655351638794,0.8412131667137146,0.0,0.0,8.0,19.0,2.0,2.0,0.0,0.1312320083379745,-5.411029815673828
GMASTSYOTFRXKZ-UHFFFAOYSA-N,GMASTSYOTFRXKZ,CC1CC(C)(C)N(C(=O)NC2CCCCC2)c2ccccc21,geom_drugs,True,batch4,-4.623335838317871,0.2470874637365341,4.611424446105957,5.82811450958252,2.246590375900269,1.0941648483276367,0.9710017442703248,0.8276538848876953,0.409090906381607,0.0,2.299013137817383,0.0,0.0076832557097077,5.068879127502441,0.1964567601680755,0.0367952100932598,0.9408280849456788,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.3366370499134063,-4.623335838317871
GMGZVTAXWYBZQJ-UHFFFAOYSA-N,GMGZVTAXWYBZQJ,CCN1C(=O)CSC1=NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch4,-6.200791358947754,0.2810225188732147,2.522794485092163,3.3976144790649414,1.9742509126663208,0.9293190240859984,1.0,1.0,0.7368420958518982,1.0,2.085529565811157,0.0,0.0512441471219062,4.193741798400879,0.5015460252761841,0.0655938610434532,0.7245660424232483,0.0,0.0,12.0,26.0,2.0,0.0,0.0,0.1293007582426071,-6.200791358947754
GMKGSMLWXBWFSQ-UHFFFAOYSA-N,GMKGSMLWXBWFSQ,Cc1ccc(N=Cc2ccc(O)cc2O)cc1F,geom_drugs,True,batch4,-6.163144111633301,0.3114915788173675,3.409841299057007,4.1651291847229,2.1752822399139404,0.7759426236152649,0.8838647603988647,0.8223690986633301,0.5555555820465088,1.0,1.9832745790481567,0.0,0.0,4.728404521942139,0.6043569445610046,0.0,1.0,0.0,0.0,5.0,16.0,1.0,1.0,0.0,0.1543409079313278,-6.163144111633301
GMTVDMHBAFKTOI-UHFFFAOYSA-N,GMTVDMHBAFKTOI,CCCCN1CCc2c([nH]c3ccccc23)C1=O,geom_drugs,True,batch4,-7.460395812988281,0.3061704337596893,1.7627336978912354,1.5947130918502808,2.7721168994903564,0.839053750038147,1.0,1.0,0.8333333134651184,0.0,2.1423044204711914,0.0,0.0,2.513993978500366,0.0,0.0,0.8283811211585999,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.1789148598909378,-7.460395812988281
GNGHRCOJLDAFAW-UHFFFAOYSA-N,GNGHRCOJLDAFAW,Nc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-6.415346145629883,0.3109760880470276,0.614055871963501,1.4684666395187378,3.068272590637207,0.8159139752388,1.0,1.0,0.9444444179534912,1.0,1.78827702999115,0.0,0.0,1.4207959175109863,0.6390896439552307,0.0,0.683632493019104,0.0,0.0,1.0,15.0,3.0,2.0,0.0,0.2226524800062179,-6.415346145629883
GNNODMPIMQHVQL-ZDUSSCGKSA-N,GNNODMPIMQHVQL,Cc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1,geom_drugs,True,batch4,-5.210649967193604,0.3130446672439575,1.3963903188705444,2.7236011028289795,2.934967517852783,0.8279283046722412,1.0,1.0,0.7647058963775635,0.0,2.1708033084869385,0.0,0.0,3.207525491714477,0.4734083116054535,0.0,1.0,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.1935423463582992,-5.210649967193604
GNOHGNLNPRJKNV-UHFFFAOYSA-N,GNOHGNLNPRJKNV,Cc1cc(SCc2ccc(Br)cc2)nc(=O)[nH]1,geom_drugs,True,batch4,-5.407419681549072,0.3227663338184356,1.4748821258544922,2.7400097846984863,2.653709650039673,0.8141362071037292,1.0,0.9192217588424684,0.7058823704719543,1.0,1.8400753736495967,0.0,0.0234979800879955,4.8545427322387695,0.5384116768836975,0.0465856380760669,0.3532260954380035,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.1349607706069946,-5.407419681549072
GNOWARPDNBSMLG-LFIBNONCSA-N,GNOWARPDNBSMLG,CN(/N=C/c1ccccc1O)C(=S)c1ccccc1,geom_drugs,True,batch4,-6.049352169036865,0.2766779065132141,1.3487625122070312,2.429927349090576,3.0543127059936523,0.8762723803520203,1.0,1.0,0.7894737124443054,1.0,2.0448505878448486,0.0,0.0,3.3099136352539062,0.7117696404457092,0.0,1.0,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.3945135772228241,-6.049352169036865
GOFZQMGXKOBRKE-UHFFFAOYSA-N,GOFZQMGXKOBRKE,CC(C)(C)CC(=O)Nc1cccc2c1CCCC2,geom_drugs,True,batch4,-5.033083915710449,0.2733130156993866,3.430410146713257,2.419289350509644,1.8017327785491943,0.910996437072754,1.0,1.0,0.6111111044883728,0.0,2.157442331314087,0.0,0.0,1.4081566333770752,0.6824227571487427,0.0,1.0,1.0,0.7765635848045349,8.0,22.0,2.0,1.0,0.0,0.1271316856145858,-5.033083915710449
GPCWYPVIFBLEET-UHFFFAOYSA-N,GPCWYPVIFBLEET,Oc1ccccc1OCC(O)c1ccccc1,geom_drugs,True,batch4,-6.070960998535156,0.3451047241687774,2.359982252120972,3.64237117767334,2.233130693435669,0.7701505422592163,1.0,1.0,0.7647058963775635,1.0,1.8003677129745483,0.0,0.0,4.028932571411133,0.0,0.0,0.5132426023483276,0.0,0.0,6.0,18.0,2.0,3.0,0.0,0.1750147491693496,-6.070960998535156
GPLGAQQQNWMVMM-UHFFFAOYSA-N,GPLGAQQQNWMVMM,CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C,geom_drugs,True,batch4,-7.315087795257568,0.2798938155174255,2.241750478744507,1.5268621444702148,2.3155438899993896,1.356157660484314,1.0,1.0,0.7307692170143127,0.0,2.1260182857513428,0.0,0.0664293467998504,1.4649313688278198,0.8251377940177917,0.1409992724657058,1.0,0.0,0.0,15.0,41.0,1.0,2.0,0.0,0.1521484106779098,-7.315087795257568
GPLMTQVSPDDQMF-UHFFFAOYSA-N,GPLMTQVSPDDQMF,CCc1ccc(C(=O)Nc2cc(C)ccc2F)s1,geom_drugs,True,batch4,-6.049805641174316,0.3103319704532623,0.2278114855289459,1.705912470817566,3.316587448120117,0.8322293758392334,1.0,1.0,0.8888888955116272,0.0,2.3390085697174072,0.0,0.0,1.6827555894851685,0.3803038001060486,0.0,0.7458463907241821,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.1931975781917572,-6.049805641174316
GPXFAKIOKWJEMV-UHFFFAOYSA-N,GPXFAKIOKWJEMV,CC(CC(=O)Nc1ccccc1)n1ccnc1,geom_drugs,True,batch4,-5.875680446624756,0.4053772985935211,1.0855040550231934,1.345788598060608,2.765544176101685,0.7816200852394104,1.0,1.0,0.8823529481887817,0.0,2.1279025077819824,0.0,0.1317467093467712,4.444749355316162,0.5872726440429688,0.194072425365448,0.5688602924346924,0.0,0.0,7.0,20.0,4.0,1.0,0.0,0.1117427125573158,-5.875680446624756
GQBKMQROVLLWJE-UHFFFAOYSA-O,GQBKMQROVLLWJE,COc1cccc(C(=O)OC2CCC[NH+](C)C2)c1,geom_drugs,True,batch4,-6.095867156982422,0.3077448308467865,0.4942967891693115,2.214853525161743,3.0469467639923096,0.8685591220855713,1.0,1.0,0.8888888955116272,0.0,2.306318998336792,0.0,0.0388370044529438,2.687588930130005,0.1676169484853744,0.0829436853528022,0.2781902253627777,0.0,0.0,5.0,24.0,4.0,3.0,0.0,0.1443403512239456,-6.095867156982422
GQCRCQLETCLZLO-UHFFFAOYSA-N,GQCRCQLETCLZLO,CN(C)CCn1c(=S)[nH]c2ccccc2c1=O,geom_drugs,True,batch4,-5.670337677001953,0.3415508270263672,2.695786714553833,3.459167718887329,1.789794921875,0.8068530559539795,1.0,0.9970521926879884,0.8823529481887817,1.0,1.7717281579971311,0.0,0.05392936617136,1.6442240476608276,0.3348270058631897,0.0987690985202789,0.554634153842926,0.0,0.0,7.0,20.0,4.0,2.0,0.0,0.1046428754925727,-5.670337677001953
GQFVODNFCHEQTD-UHFFFAOYSA-N,GQFVODNFCHEQTD,CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccs1,geom_drugs,True,batch4,-4.889115810394287,0.2701020240783691,4.1256914138793945,4.298415660858154,1.0273709297180176,0.9122867584228516,0.9888078570365906,0.8454599976539612,0.5789473652839661,0.0,2.215791702270508,0.0,0.0,4.805347919464111,0.0,0.0,0.3820244371891022,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.2788358330726623,-4.889115810394287
GQHPWIMPJMNDDD-UHFFFAOYSA-N,GQHPWIMPJMNDDD,CC(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1O,geom_drugs,True,batch4,-6.538145065307617,0.2752151489257812,3.079213857650757,2.372904062271118,2.1408050060272217,0.856057345867157,0.9945148825645448,0.9070757627487184,0.6111111044883728,2.0,1.6477690935134888,0.0,0.0,5.451228618621826,0.1081104502081871,0.0,0.7255651354789734,0.0,0.0,7.0,16.0,1.0,2.0,0.0,0.2618286311626434,-6.538145065307617
GQIQNLWTVWQKBV-UHFFFAOYSA-N,GQIQNLWTVWQKBV,CC(C)c1nc2ccc(Br)cn2c1NC1CCCC1,geom_drugs,True,batch4,-5.643010139465332,0.2540572881698608,2.2258589267730717,1.9858072996139529,2.5549890995025635,0.9456630945205688,1.0,1.0,0.7894737124443054,1.0,1.953972578048706,0.0,0.0,3.929851055145264,0.0,0.0,0.2069585174322128,0.0,0.0,12.0,27.0,3.0,1.0,0.0,0.2734174132347107,-5.643010139465332
GQKACKHIEHMSDP-UHFFFAOYSA-N,GQKACKHIEHMSDP,FC(F)(F)c1ccnc(NCc2ccc(Cl)cc2)n1,geom_drugs,True,batch4,-5.2435736656188965,0.3230464160442352,1.8468010425567627,1.0514092445373535,2.3488729000091557,0.8024659752845764,1.0,1.0,0.7894737124443054,1.0,2.0259487628936768,0.0,0.0058166356757283,4.875546932220459,0.8247073888778687,0.0117351245135068,0.438799113035202,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.1767089515924453,-5.2435736656188965
GQUMPUJDSWEPNV-UHFFFAOYSA-N,GQUMPUJDSWEPNV,CC(C)C(=O)NCCc1c[nH]c2ccccc12,geom_drugs,True,batch4,-5.330022811889648,0.3097125589847564,1.453118085861206,2.727848768234253,2.678398370742798,0.8177777528762817,1.0,1.0,0.8823529481887817,1.0,1.8616132736206052,0.0,0.0,1.0113911628723145,0.8386723399162292,0.0,1.0,1.0,0.2969719171524048,10.0,24.0,3.0,2.0,0.0,0.2194724082946777,-5.330022811889648
GRBNSMMNYSWRJC-UHFFFAOYSA-N,GRBNSMMNYSWRJC,CC(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2,geom_drugs,True,batch4,-4.637948036193848,0.3021979928016662,3.72248911857605,5.053433895111084,2.371910333633423,0.8458781242370605,1.0,0.8017104268074036,0.5789473652839661,0.0,2.2444040775299072,0.0,2.2553644157596864e-05,7.899891376495361,0.0,0.0112856654450297,0.1737791299819946,0.0,0.0,8.0,18.0,4.0,1.0,0.0,0.1416967958211898,-4.637948036193848
GREBWDHJEBOBJM-UHFFFAOYSA-N,GREBWDHJEBOBJM,CC(=O)c1c(C)n(CCO)c2ccc(O)cc12,geom_drugs,True,batch4,-4.9648613929748535,0.261643499135971,4.571198463439941,5.148699760437012,1.458878517150879,0.7776057124137878,0.6896921992301941,0.5463443398475647,0.4705882370471954,1.0,1.947093725204468,0.0,0.0,0.9182572364807128,0.8528023958206177,0.0,1.0,0.0,0.0,0.0,10.0,2.0,2.0,0.0205000005662441,0.1581944972276687,-4.9648613929748535
GRJSHNJANCFLIS-UHFFFAOYSA-N,GRJSHNJANCFLIS,CC1CC(C)CN(S(=O)(=O)c2ccc(Cl)cc2)C1,geom_drugs,True,batch4,-4.341268539428711,0.234311819076538,3.9924607276916495,5.237619400024414,2.577288627624512,0.9030250906944276,0.8332802653312683,0.6339035630226135,0.5555555820465088,0.0,2.3278794288635254,0.0,0.0,4.4367756843566895,0.4044359028339386,0.0,1.0,0.0,0.0,2.0,11.0,2.0,0.0,0.0,0.2011403292417526,-4.341268539428711
GRKGZJNNTAODIM-UHFFFAOYSA-N,GRKGZJNNTAODIM,Cc1cc(C)c2c(=O)[nH]n(C3CCCCCC3)c2n1,geom_drugs,True,batch4,-5.635861396789551,0.2654441297054291,3.7366671562194815,3.032147169113159,1.989201903343201,0.9046021699905396,1.0,1.0,0.6315789222717285,1.0,1.963168382644653,0.0,0.0,4.831110954284668,0.5746412873268127,0.0,0.2684361338615417,0.0,0.0,9.0,22.0,3.0,0.0,0.0,0.139956384897232,-5.635861396789551
GRNJZPWGDJASAE-UHFFFAOYSA-N,GRNJZPWGDJASAE,CCCC(=O)Nc1nc2c(C)c(Cl)ccc2s1,geom_drugs,True,batch4,-5.499415397644043,0.3116024434566498,1.9141137599945068,3.012544870376587,3.240528345108032,0.8149964213371277,1.0,0.8073705434799194,0.7058823704719543,1.0,1.769311547279358,0.0,0.0,6.016024589538574,0.0700403973460197,0.0,0.498082160949707,0.0,0.0,4.0,13.0,2.0,0.0,0.0,0.1850997805595398,-5.499415397644043
GRQFKZOXHUGPKM-UHFFFAOYSA-N,GRQFKZOXHUGPKM,O=C1CS/C(=N/N=C2C3CC4CC(C3)CC2C4)N1,geom_drugs,True,batch4,-7.504116535186768,0.3014268577098846,2.0504441261291504,3.317782402038574,2.9828617572784424,0.8304802775382996,1.0,1.0,0.7222222089767456,1.0,1.9139772653579712,0.0,0.0,7.178673267364502,0.0,0.0,0.2046088874340057,0.0,0.0,7.0,25.0,2.0,0.0,0.0,0.1160318478941917,-7.504116535186768
GRRVQHAWHJWKLV-UHFFFAOYSA-N,GRRVQHAWHJWKLV,COc1ccc(C2=C(N)c3ccccc3C2=O)cc1,geom_drugs,True,batch4,-6.477766513824463,0.317126601934433,0.5634784698486328,2.0532052516937256,3.192476511001587,0.8216487169265747,1.0,1.0,0.8947368264198303,0.0,2.193977117538452,0.0,0.0,2.160027027130127,0.0698040425777435,0.0,0.8240951299667358,0.0,0.0,1.0,21.0,2.0,1.0,0.0,0.1139134988188743,-6.477766513824463
GRXDKWWLFPZLIZ-UHFFFAOYSA-N,GRXDKWWLFPZLIZ,CC(C)c1ccc(C(=O)NC2=NCCS2)cc1,geom_drugs,True,batch4,-4.914851665496826,0.3056003153324127,0.3159336745738983,1.4398927688598633,3.147561550140381,0.8239713311195374,1.0,0.9929835200309752,0.8823529481887817,1.0,1.9739575386047363,0.0,0.0,1.9706275463104248,0.172786459326744,0.0,0.4068643152713775,0.0,0.0,7.0,18.0,3.0,1.0,0.0,0.069628432393074,-4.914851665496826
GSEUSXXCZYNKJG-UHFFFAOYSA-N,GSEUSXXCZYNKJG,Cc1ccnc(NC(=O)Cc2c(F)cccc2Cl)c1,geom_drugs,True,batch4,-5.327764987945557,0.3024826943874359,0.3954775035381317,1.8280025720596316,3.3569042682647705,0.8453620076179504,1.0,1.0,1.0,0.0,2.2240195274353027,0.0,0.0,1.6332311630249023,0.5056456923484802,0.0,1.0,0.0,0.0,2.0,23.0,3.0,1.0,0.0,0.1794125735759735,-5.327764987945557
GSGIRZULBJBGNW-UHFFFAOYSA-N,GSGIRZULBJBGNW,C=CCOc1ccccc1CN1CCCCCC1,geom_drugs,True,batch4,-4.83096170425415,0.2683956027030945,2.4207139015197754,3.465275287628174,2.877678871154785,0.9161577224731444,1.0,1.0,0.7222222089767456,1.0,2.0759975910186768,0.0,0.0148903336375951,5.490558624267578,0.0,0.1105562150478363,0.2130685746669769,0.0,0.0,7.0,25.0,2.0,2.0,0.0,0.3553914427757263,-4.83096170425415
GSPIARUBRADJEA-UHFFFAOYSA-N,GSPIARUBRADJEA,COC(=O)CC1Oc2ccc(C)cc2NC1=O,geom_drugs,True,batch4,-5.8827314376831055,0.3933050632476806,1.9711970090866089,1.9159889221191408,2.6539735794067383,0.7475842237472534,1.0,0.8454599976539612,0.8235294222831726,0.0,2.2519476413726807,0.0,0.0445454455912113,3.299747467041016,0.4180121123790741,0.0446563847362995,0.8601609468460083,0.0,0.0,1.0,16.0,5.0,3.0,0.0771666690707206,0.2375927716493606,-5.8827314376831055
GSSGVDMMWFPLRN-UHFFFAOYSA-N,GSSGVDMMWFPLRN,Cc1cc(C)cc(NC(=S)N2CC(C)OC(C)C2)c1,geom_drugs,True,batch4,-4.763507843017578,0.2604129612445831,3.335517644882202,4.349757194519043,1.833976984024048,0.9646738171577454,1.0,0.9232904314994812,0.5789473652839661,0.0,2.2166268825531006,0.0,0.0,4.995930671691895,0.1343369036912918,0.0,0.9946951866149902,0.0,0.0,8.0,19.0,1.0,1.0,0.0,0.1755036860704422,-4.763507843017578
GTPZIMJOJBVMKY-UHFFFAOYSA-N,GTPZIMJOJBVMKY,COc1ccc2ccccc2c1S(=O)NC1CC1,geom_drugs,True,batch4,-4.786900997161865,0.2845182418823242,3.8536486625671382,4.100872039794922,1.0934512615203855,0.8396846055984497,0.9548940062522888,0.86733478307724,0.6111111044883728,1.0,1.916384220123291,0.0,0.0,3.5835869312286377,0.7340262532234192,0.0,1.0,0.0,0.0,4.0,15.0,0.0,0.0,0.0,0.2338820397853851,-4.786900997161865
GTSKIPKSVPFFLB-JXMROGBWSA-N,GTSKIPKSVPFFLB,O=C(/C=C/c1ccccc1Cl)c1ccc(O)cc1,geom_drugs,True,batch4,-6.212717056274414,0.3131608664989471,1.3026736974716189,1.2229561805725098,3.0078704357147217,0.8127312064170837,1.0,1.0,0.8333333134651184,1.0,1.975667715072632,0.0,0.0,5.645517349243164,0.0,0.0,0.4657886624336242,0.0,0.0,1.0,19.0,2.0,0.0,0.0,0.2094218730926513,-6.212717056274414
GTWGLMQCTTWBSW-UHFFFAOYSA-N,GTWGLMQCTTWBSW,CN(C(=O)NC1CCCCC1)c1ccccc1,geom_drugs,True,batch4,-6.085295677185059,0.320078045129776,0.6578390002250671,1.8336682319641116,3.2742483615875244,0.8349820971488953,1.0,1.0,1.0,0.0,2.2223474979400635,0.0,0.0254354309290647,1.738292574882507,0.4349155128002167,0.0433926582336425,0.7475793361663818,0.0,0.0,4.0,29.0,3.0,1.0,0.0,0.2185143381357193,-6.085295677185059
GTZWPRRTNWLEBM-UHFFFAOYSA-N,GTZWPRRTNWLEBM,CC(C)N(C(=S)NC1CCCCC1)c1ccccc1,geom_drugs,True,batch4,-3.3879334926605225,0.2565441131591797,2.4464964866638184,3.6831579208374015,2.2256367206573486,0.992286741733551,1.0,1.0,0.6842105388641357,0.0,2.186192750930786,0.0,0.0,3.554067611694336,0.0,0.0,0.3099521398544311,0.0,0.0,8.0,23.0,2.0,2.0,0.0,0.1480051726102829,-3.3879334926605225
GUAXLFYUHSDZEJ-UHFFFAOYSA-N,GUAXLFYUHSDZEJ,Cc1ccccc1NC(=S)NCc1ccccc1,geom_drugs,True,batch4,-5.744221210479736,0.2922152280807495,1.8500317335128784,3.1880624294281006,2.2353148460388184,0.8645734786987305,1.0,0.94516521692276,0.7222222089767456,0.0,2.132726669311523,0.0,0.0,3.3829312324523926,0.0,0.0,0.8366913795471191,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1640579253435135,-5.744221210479736
GUBRJSHYWPAWJY-UHFFFAOYSA-N,GUBRJSHYWPAWJY,Cc1cc(Cl)ccc1NC(=S)Nc1cccnc1,geom_drugs,True,batch4,-5.247409343719482,0.3027127683162689,1.6241495609283447,3.2437386512756348,2.331247568130493,0.8449605703353882,1.0,1.0,0.7777777910232544,0.0,2.198233366012573,0.0,0.0,2.9615371227264404,0.5789132118225098,0.0,0.8001564741134644,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.3340172171592712,-5.247409343719482
GUFHCOKEIXKVNS-UHFFFAOYSA-N,GUFHCOKEIXKVNS,CC(C)(C)N=Cc1cc(-c2ccccc2)sc1O,geom_drugs,True,batch4,-5.470515727996826,0.2734068632125854,3.430699348449707,3.5511515140533447,0.9896348714828492,0.8729462623596191,0.9808375239372252,0.8932783007621765,0.6111111044883728,1.0,1.8114045858383176,0.0,0.0,4.906886100769043,0.3303767442703247,0.0,0.8276583552360535,0.0,0.0,5.0,16.0,0.0,1.0,0.0,0.1485473811626434,-5.470515727996826
GUNABWAONSIVRS-UHFFFAOYSA-N,GUNABWAONSIVRS,CC1CCc2sc3ncnc(N4CCN(C)CC4)c3c2C1,geom_drugs,True,batch4,-4.10713005065918,0.2924410104751587,4.676837921142578,4.670449256896973,0.6725667119026184,1.004874587059021,0.9383791089057922,0.7279486656188965,0.4285714328289032,0.0,2.2388598918914795,0.0,0.1169114410877227,2.3516016006469727,0.8219005465507507,0.139960691332817,1.0,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1927468180656433,-4.10713005065918
GUPLVXKCZPJBAU-UHFFFAOYSA-N,GUPLVXKCZPJBAU,Cc1ccc(CN2CCCN(C)CC2)c(C)c1,geom_drugs,True,batch4,-6.539369106292725,0.2909016013145447,0.5563327670097351,2.024180173873902,3.372997760772705,0.8889462351799011,1.0,1.0,0.9411764740943908,0.0,2.153297185897827,0.0,0.0213808417320251,5.331382751464844,0.2907438576221466,0.1331319510936737,1.0,0.0,0.0,7.0,33.0,2.0,0.0,0.0,0.1377693265676498,-6.539369106292725
GUXWHHMTPDUNQW-UHFFFAOYSA-O,GUXWHHMTPDUNQW,C[NH+](C)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,geom_drugs,True,batch4,-5.0414323806762695,0.1891575902700424,4.475390434265137,5.34478759765625,2.700511932373047,1.1050035953521729,0.7461751699447632,0.7461751699447632,0.4000000059604645,1.0,1.8869500160217283,0.0,0.0264941435307264,3.782251119613648,0.1393269598484039,0.0576750710606575,0.4324916303157806,0.0,0.0,1.0,13.0,0.0,1.0,0.0,0.1838268488645553,-5.0414323806762695
GVHVHXBLCKMOBQ-UHFFFAOYSA-N,GVHVHXBLCKMOBQ,O=C(NC1CCCc2ccccc21)c1ccccc1Cl,geom_drugs,True,batch4,-5.642485618591309,0.2700581848621368,3.0265469551086426,3.891719102859497,2.051975727081299,0.9216917753219604,1.0,0.9070757627487184,0.6000000238418579,0.0,2.1728861331939697,0.0,0.0,3.5287787914276123,0.0,0.0,0.2203149497509002,0.0,0.0,6.0,16.0,2.0,0.0,0.0,0.1786517649888992,-5.642485618591309
GWFQQRILEFWHLT-UHFFFAOYSA-N,GWFQQRILEFWHLT,CP(=O)(Nc1ccccc1F)Oc1ccccc1,geom_drugs,True,batch4,-5.647835731506348,0.3247328400611877,0.8521514534950256,2.369994640350342,2.9056711196899414,0.8166595101356506,1.0,1.0,0.8888888955116272,0.0,2.222131967544556,0.0,0.009474653750658,1.8766950368881223,0.287462055683136,0.0293575972318649,0.8938519954681396,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.1900515854358673,-5.647835731506348
GWGHIELBFHACFO-UHFFFAOYSA-N,GWGHIELBFHACFO,Cc1cc(C(=O)Nc2cccc(O)c2)c(C)o1,geom_drugs,True,batch4,-6.286927700042725,0.358877420425415,0.7599958777427673,2.371807098388672,2.8489956855773926,0.7530035972595215,1.0,1.0,1.0,1.0,1.8539215326309204,0.0,0.0,4.992111206054688,0.4611314535140991,0.0,1.0,0.0,0.0,6.0,19.0,4.0,3.0,0.0411666668951511,0.1630806624889373,-6.286927700042725
GWHFZHRUNDBQKU-UHFFFAOYSA-N,GWHFZHRUNDBQKU,CCOc1ccc(C2=CSC3=NCCN23)cc1Cl,geom_drugs,True,batch4,-5.947444438934326,0.3046709895133972,2.3059422969818115,3.455411672592163,2.164481401443481,0.8448745608329773,1.0,1.0,0.7777777910232544,0.0,2.25882625579834,0.0,0.0042418502271175,6.840041160583496,0.306498110294342,0.1164514124393463,0.318790078163147,0.0,0.0,9.0,22.0,2.0,1.0,0.0,0.1443630903959274,-5.947444438934326
GWMGPZMMSWEANG-UHFFFAOYSA-N,GWMGPZMMSWEANG,O=C(Nc1cccc2c1CCCC2)c1cccc(F)c1,geom_drugs,True,batch4,-5.563181877136231,0.2443837374448776,4.51474142074585,5.004539012908936,1.116769790649414,0.8861649036407471,0.8878865242004395,0.7445386648178101,0.550000011920929,1.0,1.9311598539352417,0.0,0.0,4.173056125640869,0.3640387952327728,0.0,0.7075319886207581,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.166681095957756,-5.563181877136231
GWOAPMBNZFGLSA-UHFFFAOYSA-N,GWOAPMBNZFGLSA,CC1(O)C(=O)c2ccccc2N(c2ccccc2)C1=O,geom_drugs,True,batch4,-5.612068176269531,0.2621515393257141,3.959264516830444,4.797745704650879,1.8987627029418943,0.8535627126693726,0.9369208812713624,0.8195165395736694,0.550000011920929,2.0,1.6656720638275146,0.0,0.0,4.44203519821167,0.2929872274398803,0.0,1.0,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.2969383001327514,-5.612068176269531
GWURAYWWDPHSTC-VAWYXSNFSA-N,GWURAYWWDPHSTC,N#C/C(=C1/CCCCCN1)c1nc2ccccc2s1,geom_drugs,True,batch4,-4.758114337921143,0.2711398303508758,4.212173938751221,4.415474891662598,0.8475194573402405,0.8757849335670471,0.9369677901268004,0.8495286703109741,0.4736842215061188,0.0,2.163976192474365,0.0,0.0,3.976995468139648,0.0,0.0,0.2742173969745636,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1253397613763809,-4.758114337921143
GWWRMWMWOWGHCC-UHFFFAOYSA-N,GWWRMWMWOWGHCC,O=C(NC1CCCc2ccccc21)c1ccccc1Br,geom_drugs,True,batch4,-5.38934326171875,0.2649787068367004,3.004966259002685,3.850011825561523,2.001985788345337,0.9415053725242616,1.0,1.0,0.699999988079071,0.0,2.1984784603118896,0.0,0.0,3.552443265914917,0.3328630626201629,0.0,0.4466288387775421,0.0,0.0,5.0,17.0,2.0,0.0,0.0,0.2082191258668899,-5.38934326171875
GWWZHPOUDHVWPE-UHFFFAOYSA-N,GWWZHPOUDHVWPE,Cc1c(Cl)cccc1NC(=S)N1CCc2ccccc2C1,geom_drugs,True,batch4,-6.008147716522217,0.2455264776945114,3.414594411849976,4.806415557861328,2.30142593383789,1.0018638372421265,1.0,0.9970521926879884,0.6190476417541504,1.0,2.057777166366577,0.0,0.0,4.673419952392578,0.2388340532779693,0.0,0.8413724303245544,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1381339877843856,-6.008147716522217
GXHGAHVWGLLXOX-FNORWQNLSA-N,GXHGAHVWGLLXOX,O=C(/C=C/c1ccccn1)c1cc(Br)ccc1O,geom_drugs,True,batch4,-5.134737014770508,0.3182433545589447,3.159041404724121,4.556145191192627,2.616909503936768,0.8065089583396912,0.962864339351654,0.8195165395736694,0.6111111044883728,0.0,2.108858108520508,0.0,0.0,5.1341471672058105,0.0,0.0,1.0,0.0,0.0,2.0,15.0,2.0,1.0,0.0,0.1357757747173309,-5.134737014770508
GXMWVNSWYSPIDX-UHFFFAOYSA-N,GXMWVNSWYSPIDX,Fc1ccc(CNC(=S)NCc2ccccc2)cc1,geom_drugs,True,batch4,-5.544491291046143,0.2828277349472046,1.6009184122085571,3.0869674682617188,2.728511095046997,0.885161280632019,1.0,1.0,0.7894737124443054,0.0,2.19114351272583,0.0,0.0,3.329638957977295,0.0,0.0,0.6544442176818848,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.3767277598381042,-5.544491291046143
GXSVJHDXYPOFSD-UHFFFAOYSA-N,GXSVJHDXYPOFSD,Cc1cccc(-n2cc(C(=O)O)c(=O)cc2C)c1,geom_drugs,True,batch4,-5.453799724578857,0.3311862051486969,3.680600643157959,2.6004061698913574,0.8431265354156494,0.792860209941864,1.0,0.9711086750030518,0.6111111044883728,1.0,1.6359457969665527,0.0,0.0081679392606019,5.802348136901856,0.7543126344680786,0.04440139234066,0.432339996099472,0.0,0.0,8.0,19.0,1.0,2.0,0.0,0.2233150154352188,-5.453799724578857
GXTLJSGDMQXDSZ-UHFFFAOYSA-N,GXTLJSGDMQXDSZ,CSc1nc2[nH]c3c(c2c2nnnn12)CCCC3,geom_drugs,True,batch4,-6.91013240814209,0.3366032540798187,2.163930654525757,3.4509992599487305,2.2724084854125977,0.7809605598449707,1.0,0.6938678622245789,0.8333333134651184,1.0,1.6290167570114136,0.0,0.0,1.1778199672698977,0.7681717872619629,0.0,1.0,0.0,0.0,6.0,12.0,6.0,1.0,0.1959999948740005,0.2114424407482147,-6.91013240814209
GYCLYGXCQYPMQK-UHFFFAOYSA-N,GYCLYGXCQYPMQK,CCNC(=S)N1CCn2cccc2C1c1ccc(F)cc1,geom_drugs,True,batch4,-5.3322601318359375,0.2488426566123962,3.737278699874878,4.773865222930908,2.0154829025268555,0.974623680114746,1.0,0.8961308598518372,0.5714285969734192,1.0,1.924203634262085,0.0,0.0,7.071917533874512,0.0,0.0,0.1165316402912139,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1305985301733017,-5.3322601318359375
GYZNQIQZTIPLPF-UHFFFAOYSA-N,GYZNQIQZTIPLPF,Fc1ccc2[nH]c3c(N4CCSCC4)ncnc3c2c1,geom_drugs,True,batch4,-6.1279473304748535,0.2841078042984009,4.147522926330566,4.399756908416748,1.047094464302063,0.8608171939849854,1.0,0.7976417541503906,0.6000000238418579,1.0,1.9157912731170652,0.0,0.0,3.74700140953064,0.5898846983909607,0.0,1.0,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.2096656262874603,-6.1279473304748535
GZEUYSVXKMAKKL-UHFFFAOYSA-N,GZEUYSVXKMAKKL,CCc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2,geom_drugs,True,batch4,-4.043020725250244,0.2104587405920028,5.125557899475098,5.349799156188965,1.057949185371399,0.95546954870224,0.7935730814933777,0.7935730814933777,0.4285714328289032,0.0,2.270123243331909,0.0,0.0,7.208989143371582,0.2870079576969147,0.0,0.5010144114494324,0.0,0.0,1.0,14.0,0.0,0.0,0.0,0.1564249992370605,-4.043020725250244
GZGZWZVAJDFXJK-UHFFFAOYSA-N,GZGZWZVAJDFXJK,COc1cc2c(cc1OC)C(c1ccccc1)NCC2,geom_drugs,True,batch4,-5.409091949462891,0.31882044672966,4.323511123657227,4.322157382965088,1.223761796951294,0.9256487488746644,1.0,0.94516521692276,0.550000011920929,0.0,2.2032480239868164,0.0,0.1108269914984703,4.189764499664307,0.3316454887390136,0.1415819674730301,1.0,0.0,0.0,4.0,18.0,1.0,2.0,0.0,0.1286929100751876,-5.409091949462891
GZOUVEFFNQFCEW-UHFFFAOYSA-N,GZOUVEFFNQFCEW,O=c1[nH]c(=S)[nH]cc1Oc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-6.13396692276001,0.3538775146007538,0.3195410072803497,1.7687381505966189,3.366262912750244,0.7591971158981323,1.0,1.0,0.9411764740943908,1.0,1.9750093221664429,0.0,0.0,4.603310585021973,0.2807864546775818,0.0,1.0,0.0,0.0,2.0,16.0,4.0,3.0,0.0,0.1573963314294815,-6.13396692276001
GZVLNSKPUMFTFP-UHFFFAOYSA-O,GZVLNSKPUMFTFP,O=C(c1ccccc1)N1CC[NH+](C2CCCCC2)CC1,geom_drugs,True,batch4,-6.832666397094727,0.2903047800064087,2.063034772872925,3.4410924911499023,2.241421222686768,0.9854910373687744,1.0,1.0,0.699999988079071,0.0,2.2928287982940674,0.0,0.0732112452387809,4.070225715637207,0.5133841633796692,0.0884707644581794,1.0,0.0,0.0,2.0,24.0,3.0,2.0,0.0,0.1631115674972534,-6.832666397094727
GZZUJCMWMPYWNU-UHFFFAOYSA-N,GZZUJCMWMPYWNU,CC[n+]1c(/C=C2\Sc3ccccc3N2C)ccc2cccc(C)c21,geom_drugs,True,batch4,-6.500023365020752,0.2505428493022918,2.8304965496063232,2.457096815109253,2.063106775283813,1.1156702041625977,1.0,1.0,0.5833333134651184,0.0,2.1741089820861816,0.0,0.0,5.311722278594971,0.5014685988426208,0.0,0.0349359437823295,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1573757231235504,-6.500023365020752
HAFMOFKCLVRMAV-UHFFFAOYSA-N,HAFMOFKCLVRMAV,O=C1NC(c2ccccc2)(C(F)(F)F)SC2=NCCCN12,geom_drugs,True,batch4,-3.9867403507232666,0.188318982720375,4.862820148468018,5.843011856079102,2.167738199234009,0.8817777633666992,0.6460495591163635,0.6460495591163635,0.3333333432674408,1.0,2.083665132522583,0.0,0.0056649572215974,5.680683135986328,0.3078220784664154,0.0263836998492479,0.833139955997467,0.0,0.0,2.0,11.0,0.0,0.0,0.0,0.2829459309577942,-3.9867403507232666
HAMXCUKRWMKKRS-UHFFFAOYSA-N,HAMXCUKRWMKKRS,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccco1,geom_drugs,True,batch4,-3.694397211074829,0.140833094716072,5.533991813659668,6.630253791809082,2.3471240997314453,1.1453189849853516,0.6022530794143677,0.5463443398475647,0.2692307829856872,1.0,2.0916905403137207,0.0,0.0,5.100971698760986,0.4867452979087829,0.0,0.4809691607952118,0.0,0.0,1.0,10.0,1.0,1.0,0.0,0.2244773507118225,-3.694397211074829
HAOQRNMJIFRPHA-UHFFFAOYSA-N,HAOQRNMJIFRPHA,CC(C)C(=O)Nc1ccc2oc(=O)ccc2c1,geom_drugs,True,batch4,-6.265346527099609,0.3784212172031402,0.899359941482544,2.5800621509552,2.915086030960083,0.7549247145652771,1.0,0.86733478307724,0.8235294222831726,1.0,2.031582355499268,0.0,0.0468807332217693,2.8916263580322266,0.5889011025428772,0.0480086095631122,0.7947316765785217,0.0,0.0,3.0,15.0,4.0,1.0,0.0,0.2120870053768158,-6.265346527099609
HAPLUAGIFUARPV-UHFFFAOYSA-N,HAPLUAGIFUARPV,Cc1cccc(NC(=S)NC2CCCCCC2)c1C,geom_drugs,True,batch4,-5.966241359710693,0.2471313774585724,3.521284580230713,4.3562493324279785,3.1062190532684326,0.9873261451721193,1.0,0.8973469734191895,0.5789473652839661,1.0,1.870239496231079,0.0,0.0,4.913933277130127,0.1546518951654434,0.0,0.9393641352653505,0.0,0.0,8.0,18.0,1.0,1.0,0.0,0.143272578716278,-5.966241359710693
HATGGZFNSXEADY-UHFFFAOYSA-N,HATGGZFNSXEADY,Cc1cccc2cc(C#N)c(N3CCN(C)CC3)nc12,geom_drugs,True,batch4,-6.8982648849487305,0.297016978263855,2.1260433197021484,1.7720568180084229,2.2606775760650635,0.9171612858772278,1.0,1.0,0.800000011920929,0.0,2.128032684326172,0.0,0.0569473132491111,4.164760589599609,0.0,0.1437340229749679,0.5107479691505432,0.0,0.0,3.0,24.0,4.0,1.0,0.0,0.1807640939950943,-6.8982648849487305
HAVMGYMMQGJJBT-UHFFFAOYSA-N,HAVMGYMMQGJJBT,Cc1ccc(C(CC(N)=O)c2ccco2)cc1,geom_drugs,True,batch4,-5.81810188293457,0.3304546475410461,2.706090450286865,3.7897584438323975,2.121253252029419,0.7889605760574341,1.0,1.0,0.7647058963775635,1.0,1.8202183246612549,0.0,0.0,6.250994682312012,0.0,0.0,0.2808218598365783,0.0,0.0,2.0,22.0,1.0,2.0,0.0,0.1205357164144516,-5.81810188293457
HBBYVYNODQXLEK-UHFFFAOYSA-N,HBBYVYNODQXLEK,CCN(CC)C1=NC=CC(c2ccccc2)=CC1C,geom_drugs,True,batch4,-5.878005504608154,0.2927626669406891,3.14265775680542,3.671204090118408,1.7910997867584229,0.9446021318435668,1.0,1.0,0.6842105388641357,0.0,2.316938877105713,0.0,0.0632772371172905,4.888163566589356,0.5587630867958069,0.1290241777896881,1.0,0.0,0.0,3.0,19.0,1.0,0.0,0.0,0.1769858449697494,-5.878005504608154
HBDSHCUSXQATPO-BGBJRWHRSA-N,HBDSHCUSXQATPO,O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O,geom_drugs,True,batch4,-5.375944137573242,0.2286421358585357,5.692150115966797,4.752467155456543,1.3270050287246704,0.848974883556366,0.7553634643554688,0.6938678622245789,0.4285714328289032,2.0,1.7830930948257446,0.0,0.0208016298711299,6.142848014831543,0.4371780753135681,0.1812939941883087,1.0,0.0,0.0,2.0,10.0,1.0,1.0,0.0457333326339721,0.3531950116157532,-5.375944137573242
HBIZOHKSKDCHBV-UHFFFAOYSA-N,HBIZOHKSKDCHBV,O=C(Nc1ccccc1C(F)(F)F)c1cc2ccccc2o1,geom_drugs,True,batch4,-5.62587833404541,0.2613028883934021,4.273778438568115,5.194864273071289,2.833685398101806,0.8723727464675903,0.9313339591026306,0.7935730814933777,0.5,1.0,1.961931824684143,0.0,1.2270406841707882e-05,8.16616153717041,0.0,0.0116846142336726,0.3216635584831238,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1382747143507003,-5.62587833404541
HBKSMGIYAGDGQT-UHFFFAOYSA-N,HBKSMGIYAGDGQT,N#CC1=C(N)Nc2ncnn2C1c1ccccc1,geom_drugs,True,batch4,-6.16896390914917,0.3562069237232208,3.687382936477661,4.029176712036133,1.2621746063232422,0.7465519905090332,0.9684513211250304,0.8454599976539612,0.6111111044883728,1.0,1.8619896173477173,0.0,0.0,4.918715953826904,0.4639105498790741,0.0,1.0,1.0,0.4271334409713745,6.0,16.0,2.0,1.0,0.1808333396911621,0.1672398447990417,-6.16896390914917
HBLREDFDMGIKQM-UHFFFAOYSA-N,HBLREDFDMGIKQM,CCN1C(=O)CSC1=NC1C2CC3CC(C2)CC1C3,geom_drugs,True,batch4,-5.713391780853272,0.2742673754692077,2.343186378479004,3.6009790897369385,2.5063161849975586,0.9280287027359008,1.0,1.0,0.6842105388641357,0.0,2.3270819187164307,0.0,0.013250988908112,5.126910209655762,0.1907509118318557,0.0670517832040786,0.9186612963676452,0.0,0.0,8.0,26.0,1.0,0.0,0.0,0.1051621213555336,-5.713391780853272
HBZVCHNKGWIIEB-UHFFFAOYSA-N,HBZVCHNKGWIIEB,Cc1ccc2c(c1)C1(C(=O)N2C)N2CC3(C)CN1CC(C)(C2)C3=O,geom_drugs,True,batch4,-4.005140781402588,0.1731897890567779,5.789515018463135,5.592946529388428,0.0509060733020305,1.0773906707763672,0.6719930768013,0.6719930768013,0.2916666567325592,1.0,2.07322096824646,0.0,0.0309513099491596,5.307868003845215,0.523483157157898,0.0939903557300567,1.0,0.0,0.0,3.0,13.0,0.0,1.0,0.0,0.2111611664295196,-4.005140781402588
HCANACRHIQEWQF-BQYQJAHWSA-N,HCANACRHIQEWQF,O=C(/C=C/c1ccccc1Cl)Nc1cccnc1,geom_drugs,True,batch4,-6.34518575668335,0.31600421667099,3.061769485473633,3.884326696395874,1.5971001386642456,0.8086594939231873,1.0,0.9070757627487184,0.6666666865348816,1.0,2.0699446201324463,0.0,0.0,4.086452484130859,0.4058475792407989,0.0,0.7901465892791748,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1322645097970962,-6.34518575668335
HCERRPOSTCDDTI-UHFFFAOYSA-N,HCERRPOSTCDDTI,Cc1cccc(NC(=O)N2CCCc3ccccc32)c1C,geom_drugs,True,batch4,-5.499668121337891,0.2688158750534057,2.314011573791504,3.5980753898620605,2.6424269676208496,0.9694910645484924,1.0,1.0,0.6666666865348816,0.0,2.326261281967163,0.0,0.0204221177846193,3.6320104598999023,0.0,0.0427951142191886,0.6977535486221313,0.0,0.0,6.0,23.0,3.0,1.0,0.0,0.1692034900188446,-5.499668121337891
HCYAFALTSJYZDH-UHFFFAOYSA-O,HCYAFALTSJYZDH,CNCCC[NH+]1c2ccccc2CCc2ccccc21,geom_drugs,True,batch4,-3.37570858001709,0.2767937183380127,5.07489013671875,5.64543342590332,1.6667146682739258,0.9699785113334656,0.8509399890899658,0.676061749458313,0.4000000059604645,0.0,2.2803642749786377,0.0,0.1211324855685234,3.592900514602661,0.4204748868942261,0.1258986890316009,0.8669376373291016,0.0,0.0,2.0,15.0,2.0,1.0,0.0,0.122910127043724,-3.37570858001709
HDAPZDITMDANFK-UHFFFAOYSA-N,HDAPZDITMDANFK,C=CCc1ccccc1Oc1cc(F)nc(N)n1,geom_drugs,True,batch4,-5.413521766662598,0.3482561409473419,1.5324729681015017,2.831332206726074,2.796032667160034,0.7788386940956116,1.0,1.0,0.9444444179534912,0.0,2.299590349197388,0.0,0.0,2.023346185684204,0.2193340808153152,0.0,0.6821985244750977,0.0,0.0,5.0,19.0,4.0,2.0,0.0171666666865348,0.4386035799980163,-5.413521766662598
HDKLUNNBNMCHAG-UHFFFAOYSA-N,HDKLUNNBNMCHAG,Cc1ccc(NC(=O)c2cncc(Br)c2)nc1,geom_drugs,True,batch4,-4.964216709136963,0.3549224436283111,1.206271767616272,2.710087537765503,2.652341842651367,0.770379900932312,1.0,0.9929835200309752,0.8823529481887817,0.0,2.3477623462677,0.0,0.0,3.3565495014190674,0.3996618390083313,0.0,0.8161848187446594,0.0,0.0,4.0,17.0,4.0,1.0,0.0,0.1365007758140564,-4.964216709136963
HDQNADUBSRAMAH-UHFFFAOYSA-N,HDQNADUBSRAMAH,Cc1cccc(NC(=S)NC2CCCCC2)n1,geom_drugs,True,batch4,-5.435415267944336,0.2658370733261108,3.158393144607544,4.1428961753845215,2.9409210681915283,0.8521003723144531,0.9084870219230652,0.6719930768013,0.5882353186607361,1.0,1.9928081035614011,0.0,0.0,4.799922466278076,0.0,0.0,0.375849962234497,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.1318700611591339,-5.435415267944336
HDUAAFYMMMHQCX-UHFFFAOYSA-N,HDUAAFYMMMHQCX,COC(=O)c1sccc1NC(=O)c1ccccc1F,geom_drugs,True,batch4,-5.634350299835205,0.2880863547325134,3.409565687179565,3.9429659843444815,1.459096074104309,0.8094050288200378,0.8878865242004395,0.7445386648178101,0.5789473652839661,1.0,1.882826805114746,0.0,0.0014113329816609,6.565731525421143,0.1576079875230789,0.0479289107024669,0.5029961466789246,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.2439987361431121,-5.634350299835205
HDWOHNGEACXLBZ-UHFFFAOYSA-N,HDWOHNGEACXLBZ,C#CCCCc1nc2ccccc2c(=O)n1N,geom_drugs,True,batch4,-5.893176555633545,0.3595680594444275,0.7236683368682861,2.1815602779388428,3.065113067626953,0.7645591497421265,1.0,1.0,0.9411764740943908,0.0,2.299621343612671,0.0,0.0,1.7479747533798218,0.4101094603538513,0.0,0.6314350366592407,0.0,0.0,4.0,20.0,4.0,1.0,0.0151666663587093,0.1586356610059738,-5.893176555633545
HEFFCQILGLLHQC-UHFFFAOYSA-N,HEFFCQILGLLHQC,Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1,geom_drugs,True,batch4,-5.545188426971436,0.3028445243835449,0.1271826773881912,1.731586217880249,3.3625965118408203,0.8447312116622925,1.0,1.0,0.8888888955116272,0.0,2.355088233947754,0.0,0.0,1.9250999689102173,0.2535970509052276,0.0,1.0,0.0,0.0,4.0,22.0,3.0,0.0,0.0,0.2748807370662689,-5.545188426971436
HEGQCRYRRSFCJW-UHFFFAOYSA-N,HEGQCRYRRSFCJW,O=C1Nc2c(ccc(Cl)c2Cl)C(=O)C1(F)c1ccccc1,geom_drugs,True,batch4,-7.719977378845215,0.270379900932312,1.4247831106185913,1.4874825477600098,2.8999545574188232,0.8912114500999451,1.0,1.0,0.8571428656578064,1.0,2.065824508666992,0.0,0.0,2.158605098724365,0.0,0.0,0.9185581207275392,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.2247539162635803,-7.719977378845215
HEGWNXJQSXOTMK-UHFFFAOYSA-N,HEGWNXJQSXOTMK,O=S(=O)(Cc1ccccc1)N1CCc2ccccc21,geom_drugs,True,batch4,-5.63096284866333,0.2908359467983246,1.4540917873382568,2.799326658248902,2.7991909980773926,0.8673835396766663,1.0,1.0,0.8421052694320679,0.0,2.27949333190918,0.0,0.0,2.387571096420288,0.0,0.0,1.0,0.0,0.0,4.0,23.0,3.0,0.0,0.0,0.1500318944454193,-5.63096284866333
HEUUEILDGDMXKY-UHFFFAOYSA-N,HEUUEILDGDMXKY,Cc1cccc(NC(=S)NCc2ccc(F)cc2)c1,geom_drugs,True,batch4,-5.45078182220459,0.2495615780353546,3.6897552013397217,4.2163190841674805,1.945462346076965,0.8850179314613342,0.946696639060974,0.7716982960700989,0.5263158082962036,2.0,1.8977500200271609,0.0,0.0,4.946674823760986,0.0,0.0,0.3532711863517761,0.0,0.0,6.0,15.0,1.0,1.0,0.0,0.2362455576658249,-5.45078182220459
HFKFPIBGRHYAPC-UHFFFAOYSA-O,HFKFPIBGRHYAPC,CC(NC(=O)C[n+]1cccc(Br)c1)c1ccccc1,geom_drugs,True,batch4,-6.500553607940674,0.2713474929332733,1.30060875415802,2.7337207794189453,2.9580395221710205,0.9173046350479126,1.0,1.0,0.8421052694320679,0.0,2.295613050460815,0.0,0.0,3.466123104095459,0.3481706380844116,0.0,1.0,0.0,0.0,6.0,25.0,3.0,0.0,0.0,0.2437715530395507,-6.500553607940674
HFMXVXVFGOZHQL-UHFFFAOYSA-N,HFMXVXVFGOZHQL,CCC(C(=O)Nc1nccs1)c1ccccc1,geom_drugs,True,batch4,-5.006674289703369,0.2610330879688263,3.3818118572235107,4.517305374145508,2.2733495235443115,0.8033548593521118,0.7649853229522705,0.47258260846138,0.529411792755127,1.0,2.0315804481506348,0.0,0.0,4.157374858856201,0.269120991230011,0.0,0.320454478263855,0.0,0.0,1.0,9.0,3.0,0.0,0.0,0.169065922498703,-5.006674289703369
HGGKTZONPOKNLF-UHFFFAOYSA-N,HGGKTZONPOKNLF,Cn1cncc1COC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch4,-5.726430416107178,0.3954226374626159,0.2066537290811538,1.5503761768341064,3.328861713409424,0.7661362290382385,1.0,1.0,0.9411764740943908,1.0,1.8715829849243164,0.0,0.1047046333551406,2.950289726257324,0.6050431728363037,0.1063496395945549,1.0,0.0,0.0,2.0,20.0,4.0,1.0,0.0,0.1480395346879959,-5.726430416107178
HGIKUXPOATYUQZ-UHFFFAOYSA-N,HGIKUXPOATYUQZ,CC(C)(C)c1ccc(S(=O)(=O)C(C)(C)C)cc1,geom_drugs,True,batch4,-6.604010581970215,0.2758215367794037,2.121739864349365,1.4208210706710815,2.269667387008667,0.9035125374794006,1.0,1.0,0.8235294222831726,0.0,2.432199001312256,0.0,0.0,2.696269989013672,0.0,0.0,0.8049752116203308,0.0,0.0,6.0,23.0,2.0,0.0,0.0,0.1187976524233818,-6.604010581970215
HGKMUPQEYVFOFN-UHFFFAOYSA-N,HGKMUPQEYVFOFN,CCC(=O)Nc1c(C(N)=O)oc2ccccc12,geom_drugs,True,batch4,-6.445641040802002,0.3320720493793487,3.2350287437438965,2.4552478790283203,1.619680881500244,0.7326451539993286,0.8671809434890747,0.6938678622245789,0.6470588445663452,2.0,1.7290128469467163,0.0,0.0,4.1403422355651855,0.6604002118110657,0.0,0.385562926530838,0.0,0.0,1.0,12.0,3.0,3.0,0.2533000111579895,0.1488714665174484,-6.445641040802002
HGPQSESOCXUHDE-UHFFFAOYSA-N,HGPQSESOCXUHDE,CN1CCCC(OC(=O)c2cc(Cl)ccc2Cl)C1,geom_drugs,True,batch4,-6.35555362701416,0.3036730885505676,0.281400591135025,1.8888239860534668,3.368172168731689,0.8763871192932129,1.0,1.0,0.9444444179534912,0.0,2.332152366638184,0.0,0.0378818549215793,3.8366856575012207,0.0,0.0838442966341972,0.3385342359542846,0.0,0.0,3.0,24.0,3.0,1.0,0.0,0.1240444928407669,-6.35555362701416
HGTBDLWIYIDEEH-XFFZJAGNSA-N,HGTBDLWIYIDEEH,CCc1ncc(/C=C2\C(=O)Nc3ccccc32)[nH]1,geom_drugs,True,batch4,-6.322703361511231,0.341179609298706,0.7794681787490845,2.26240611076355,3.157266139984131,0.7751111388206482,1.0,1.0,0.8888888955116272,1.0,1.8761934041976929,0.0,0.0,3.273923635482788,0.4448603093624115,0.0,1.0,1.0,0.2977345585823059,8.0,19.0,4.0,2.0,0.0,0.0718840882182121,-6.322703361511231
HGWFEPCYNHINIM-UHFFFAOYSA-N,HGWFEPCYNHINIM,Cc1cc(NC(=O)Cc2ccsc2)ccc1Br,geom_drugs,True,batch4,-5.378054618835449,0.3126242756843567,0.6496405005455017,1.459946632385254,3.1884710788726807,0.8285878300666809,1.0,1.0,0.8823529481887817,0.0,2.443633317947388,0.0,0.0,3.0343823432922363,0.0,0.0,0.5216175317764282,0.0,0.0,2.0,19.0,2.0,1.0,0.0,0.1626279354095459,-5.378054618835449
HGXZSOPAHONQJE-UHFFFAOYSA-N,HGXZSOPAHONQJE,C=C1SC(=Nc2c(C)cc(C)cc2C)N(C(=O)c2sc3ccccc3c2Cl)C12CCCCC2,geom_drugs,True,batch4,-3.5365991592407227,0.2530155479907989,4.733194828033447,4.238386154174805,0.4860781133174896,1.5586522817611694,1.0,1.0,0.3636363744735718,2.0,1.9385383129119875,0.0,0.0511456318199634,4.535677433013916,0.4757553040981293,0.0798927843570709,0.6895070672035217,0.0,0.0,13.0,21.0,1.0,0.0,0.0,0.3827602863311767,-3.5365991592407227
HHHCOSJJWCSIRZ-UHFFFAOYSA-N,HHHCOSJJWCSIRZ,Cc1cnc(NC(=O)CCc2ccccc2)s1,geom_drugs,True,batch4,-4.540849208831787,0.2988053262233734,2.99014663696289,4.197303295135498,2.220158815383911,0.8021218776702881,0.91250878572464,0.6201061010360718,0.6470588445663452,1.0,2.0297091007232666,0.0,0.0,4.361743927001953,0.2305103838443756,0.0,0.4140346050262451,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.1281076073646545,-4.540849208831787
HHPIIZJILLCOBV-UHFFFAOYSA-N,HHPIIZJILLCOBV,NNC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F,geom_drugs,True,batch4,-7.508995056152344,0.3565055727958679,0.2390232235193252,1.918135166168213,3.20987868309021,0.7601720690727234,1.0,1.0,1.0,1.0,2.094733476638794,0.0,0.007585045415908,1.8884559869766235,0.404092401266098,0.0116605991497635,0.7509677410125732,0.0,0.0,3.0,19.0,5.0,0.0,0.2156666666269302,0.2303568720817566,-7.508995056152344
HIBAOJAUGVEAKB-BQYQJAHWSA-N,HIBAOJAUGVEAKB,CC(C)(C)NC(=O)/C=C/c1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-6.367385387420654,0.2496047914028167,3.930153369903565,4.701544284820557,1.3833967447280884,0.8694480061531067,0.8718238472938538,0.8718238472938538,0.5789473652839661,1.0,1.834022164344788,0.0,0.0040140566416084,2.184506893157959,0.0,0.010389088653028,0.5701922178268433,0.0,0.0,2.0,16.0,0.0,0.0,0.0,0.1539707332849502,-6.367385387420654
HIGWAVKKFHWHFJ-UHFFFAOYSA-N,HIGWAVKKFHWHFJ,O=C1CN=C(c2ccc(F)cc2)c2oc3ccccc3c2N1,geom_drugs,True,batch4,-5.931300640106201,0.2727562189102173,3.987535715103149,4.968608856201172,1.8460028171539309,0.8853333592414856,1.0,0.8413913249969482,0.5909090638160706,1.0,1.894087791442871,0.0,0.0,5.214635848999023,0.3997013866901397,0.0,0.8133355975151062,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.1412971913814544,-5.931300640106201
HIMFTDSGLWYLKA-UHFFFAOYSA-N,HIMFTDSGLWYLKA,O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1,geom_drugs,True,batch4,-6.548832893371582,0.2794767320156097,2.7535884380340576,4.1104655265808105,2.4626214504241943,0.8935340642929077,1.0,1.0,0.6842105388641357,0.0,2.1177985668182373,0.0,0.0,4.789384365081787,0.2403736263513565,0.0,0.6217200756072998,0.0,0.0,7.0,26.0,2.0,0.0,0.0,0.1369176506996154,-6.548832893371582
HIMNRRQRDQNAEN-UHFFFAOYSA-N,HIMNRRQRDQNAEN,O=C(CCl)Nc1ccccc1C(=O)c1ccccc1,geom_drugs,True,batch4,-5.279220581054688,0.2928115725517273,3.573927640914917,3.7333617210388175,1.1037423610687256,0.8515268564224243,0.9751304388046264,0.8932783007621765,0.5789473652839661,0.0,2.346384048461914,0.0,0.0,5.494848728179932,0.5845848917961121,0.0,0.741936206817627,0.0,0.0,5.0,16.0,1.0,1.0,0.0,0.1641001105308532,-5.279220581054688
HIXMCRHKCSDPDK-UHFFFAOYSA-N,HIXMCRHKCSDPDK,CC1(C(=O)NC2CCCCCCC2)CC1(Cl)Cl,geom_drugs,True,batch4,-5.7738847732543945,0.2706992328166961,1.674343228340149,3.096588134765625,2.565070152282715,0.9194839000701904,1.0,1.0,0.8823529481887817,0.0,2.2292704582214355,0.0,0.0,3.5186636447906494,0.412259042263031,0.0,0.4916085302829742,0.0,0.0,8.0,28.0,2.0,1.0,0.0,0.166755124926567,-5.7738847732543945
HJJMKURVBHLPRC-UHFFFAOYSA-N,HJJMKURVBHLPRC,S=C(Nc1ccccc1)N1CCn2c(nc3ccccc32)C1,geom_drugs,True,batch4,-6.121987342834473,0.2483843564987182,3.6855149269104,2.432691812515259,1.9206018447875977,0.9778064489364624,1.0,1.0,0.6363636255264282,1.0,2.059176206588745,0.0,0.0,4.096981048583984,0.7988634705543518,0.0,0.7828318476676941,1.0,0.3655771315097809,6.0,20.0,3.0,3.0,0.0,0.0986718013882637,-6.121987342834473
HJLBBIMOIDHHIB-UHFFFAOYSA-N,HJLBBIMOIDHHIB,Cc1ccc(C)n1-c1ccc(C(=O)NN)cc1,geom_drugs,True,batch4,-5.963582515716553,0.3445606231689453,2.445645332336426,3.778569459915161,2.5502371788024902,0.7835985422134399,1.0,1.0,0.7647058963775635,0.0,2.2232494354248047,0.0,0.0,6.497960567474365,0.1904541701078415,0.0,0.514961302280426,0.0,0.0,11.0,24.0,1.0,1.0,0.0002083333383779,1.0,-5.963582515716553
HJRGCXWTEOVKLE-UHFFFAOYSA-N,HJRGCXWTEOVKLE,O=c1[nH]c(-c2ccccc2O)nc2c1CCCC2,geom_drugs,True,batch4,-6.007497310638428,0.3375021815299988,3.173490047454834,4.090202331542969,1.9608783721923828,0.7792974710464478,0.998416543006897,0.7676295638084412,0.6666666865348816,1.0,1.998119592666626,0.0,0.0,3.2513020038604736,0.0826080217957496,0.0,0.2389724552631378,0.0,0.0,4.0,13.0,3.0,2.0,0.0747499987483024,0.2008051425218582,-6.007497310638428
HJZYCOFRTLJCJY-UHFFFAOYSA-N,HJZYCOFRTLJCJY,CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)C21CCCCC1,geom_drugs,True,batch4,-5.811332702636719,0.228371262550354,3.930640935897827,3.065378427505493,1.4602168798446655,1.0256056785583496,0.9791991710662842,0.8973469734191895,0.4761904776096344,2.0,1.83275043964386,0.0,0.0,3.73740291595459,0.4155617952346802,0.0,0.3206428587436676,1.0,0.3002935945987701,8.0,18.0,1.0,2.0,0.0,0.2161882072687149,-5.811332702636719
HJZZIOPSCRUBPL-UHFFFAOYSA-N,HJZZIOPSCRUBPL,CNC(=S)Nc1cc(Cl)ccc1Oc1ccccc1,geom_drugs,True,batch4,-5.911252021789551,0.2474966496229171,3.656851530075073,4.602488040924072,2.2958977222442627,0.8916702270507812,0.9491869807243348,0.8932783007621765,0.5789473652839661,2.0,1.8656418323516848,0.0,0.0,7.144023418426514,0.0,0.0,0.5048581957817078,0.0,0.0,4.0,16.0,1.0,3.0,0.0,0.1264456063508987,-5.911252021789551
HKAYRYPFJJPXFO-UHFFFAOYSA-N,HKAYRYPFJJPXFO,Cc1ccc(N=C(c2cccs2)N2CCOCC2)cc1,geom_drugs,True,batch4,-5.508826732635498,0.2775919437408447,3.926602125167847,4.40627384185791,1.3223273754119873,0.9464372992515564,1.0,0.9711086750030518,0.6000000238418579,0.0,2.127918004989624,0.0,0.0304467901587486,4.926379680633545,0.1863496899604797,0.1282811909914016,0.5375968813896179,0.0,0.0,6.0,19.0,1.0,0.0,0.0,0.1792705655097961,-5.508826732635498
HKFRBBJLBRGTLM-UHFFFAOYSA-N,HKFRBBJLBRGTLM,CN(C)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O,geom_drugs,True,batch4,-6.073276519775391,0.219616949558258,4.160728931427002,4.744678974151611,1.5767292976379397,1.0278996229171753,0.9313808679580688,0.8495286703109741,0.4736842215061188,2.0,1.7629011869430542,0.0,0.0074495635926723,6.109926223754883,0.1887478977441787,0.1237446293234825,0.517376184463501,0.0,0.0,6.0,18.0,1.0,2.0,0.0,0.4442743360996246,-6.073276519775391
HKHMRZZOMKKLQF-BQYQJAHWSA-N,HKHMRZZOMKKLQF,Cc1cc(NC(=O)/C=C/c2ccccc2)no1,geom_drugs,True,batch4,-4.721348285675049,0.3700366020202636,2.413168907165528,4.032696723937988,2.355361223220825,0.7515698671340942,1.0,0.7457547783851624,0.7058823704719543,0.0,2.237203598022461,0.0,0.0,2.9593722820281982,0.5827276110649109,0.0,0.6092693209648132,0.0,0.0,1.0,14.0,4.0,2.0,0.0,0.1469297260046005,-4.721348285675049
HKLVXLJTGPHFMX-UHFFFAOYSA-N,HKLVXLJTGPHFMX,S=C(NCc1ccc(Cl)cc1)Nc1ccncc1,geom_drugs,True,batch4,-5.654738426208496,0.3024663031101227,1.747538924217224,3.171621799468994,2.42747163772583,0.8453906774520874,1.0,1.0,0.7777777910232544,0.0,2.108611822128296,0.0,0.0,3.2990126609802246,0.0,0.0,0.4531430602073669,0.0,0.0,7.0,18.0,2.0,2.0,0.0,0.2145219147205352,-5.654738426208496
HKRRDSFGTVCKDV-AUWJEWJLSA-N,HKRRDSFGTVCKDV,O=C(N/N=C\c1ccncc1)c1ccc(Cl)s1,geom_drugs,True,batch4,-5.457901477813721,0.3608330488204956,0.9176542162895204,1.4118597507476809,2.7952094078063965,0.7629820704460144,1.0,0.86733478307724,0.8235294222831726,0.0,2.192944288253784,0.0,0.0,2.7184362411499023,0.0,0.0,0.5079121589660645,0.0,0.0,6.0,15.0,3.0,0.0,0.0,0.2364541143178939,-5.457901477813721
HKSKNTROGMGELW-UHFFFAOYSA-N,HKSKNTROGMGELW,Cc1cccc(NC(=O)Nc2ccc(F)cc2)n1,geom_drugs,True,batch4,-5.304553985595703,0.3403059244155884,3.488800048828125,4.377248287200928,2.26491379737854,0.7737920880317688,0.9642756581306458,0.6979365348815918,0.6111111044883728,1.0,2.0962343215942383,0.0,0.0155941322445869,4.323901653289795,0.2465661168098449,0.0427697263658046,0.447226732969284,0.0,0.0,5.0,14.0,4.0,1.0,0.0,0.167323887348175,-5.304553985595703
HKTBXVWPCYZGQG-UHFFFAOYSA-N,HKTBXVWPCYZGQG,COC(=O)Cn1c2[n+](c3ccccc31)CC(O)CS2,geom_drugs,True,batch4,-4.635644435882568,0.2796021699905395,4.32530403137207,4.566518783569336,1.0638591051101685,0.8620215058326721,0.8906340003013611,0.598231315612793,0.5263158082962036,0.0,2.100834846496582,0.0,0.029886083677411,4.75379753112793,0.4231930077075958,0.0546508394181728,1.0,0.0,0.0,2.0,12.0,3.0,2.0,0.0,0.1434382200241089,-4.635644435882568
HKVGQXNULYMLRB-UHFFFAOYSA-N,HKVGQXNULYMLRB,O=C(Nc1cccc(F)c1)Nc1cnccn1,geom_drugs,True,batch4,-5.27386999130249,0.3764565289020538,3.547569751739502,4.071010589599609,1.318103909492493,0.700530469417572,0.8741791248321533,0.520400881767273,0.6470588445663452,1.0,1.8855488300323489,0.0,0.018094178289175,4.112025737762451,0.2996735870838165,0.0445532500743866,0.7120698094367981,0.0,0.0,2.0,9.0,5.0,1.0,0.1151666641235351,0.1910072267055511,-5.27386999130249
HKYYHOAMSWLMTA-UHFFFAOYSA-N,HKYYHOAMSWLMTA,O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccnc1,geom_drugs,True,batch4,-5.607328414916992,0.3047979176044464,2.3779749870300293,1.3806508779525757,1.8289908170700075,0.8252043128013611,1.0,0.92087322473526,0.6666666865348816,1.0,1.8650542497634888,0.0,0.0,2.5056045055389404,0.7161899209022522,0.0,0.8503678441047668,1.0,0.9953186511993408,8.0,16.0,2.0,1.0,0.0,0.1716131716966629,-5.607328414916992
HLAFSNJRKZLMPT-UHFFFAOYSA-N,HLAFSNJRKZLMPT,NCc1ccccc1Sc1ccccc1CO,geom_drugs,True,batch4,-6.806824207305908,0.3495633900165558,0.1833578497171402,1.7014528512954712,3.3580167293548584,0.8202150464057922,1.0,1.0,0.9411764740943908,0.0,2.1412429809570312,0.0,0.069966934621334,4.973399639129639,0.3859803378582001,0.1535858064889907,0.3889297544956207,1.0,0.3565370440483093,5.0,24.0,1.0,2.0,0.0,0.2427148669958114,-6.806824207305908
HLAWSVVNHRAMSR-UHFFFAOYSA-N,HLAWSVVNHRAMSR,Cc1ccnc(NC(=O)c2ccc(Cl)cc2Cl)n1,geom_drugs,True,batch4,-5.797709465026856,0.3285505771636963,0.3378562033176422,1.8002619743347168,3.273874998092652,0.8050752878189087,1.0,0.9767688512802124,0.8888888955116272,0.0,2.2983028888702397,0.0,0.0,1.5172141790390017,0.4952584207057953,0.0,1.0,0.0,0.0,2.0,15.0,4.0,0.0,0.0,0.1649637222290039,-5.797709465026856
HLKVWOSDISGZTF-UHFFFAOYSA-N,HLKVWOSDISGZTF,CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)NC2c1cccs1,geom_drugs,True,batch4,-3.628513813018799,0.1740366071462631,5.58544397354126,6.294388294219971,1.8256765604019165,1.160286784172058,0.6953992247581482,0.520400881767273,0.3076923191547394,0.0,2.519551515579224,0.0,0.0,5.186729907989502,0.5718938708305359,0.0,0.6094197630882263,0.0,0.0,2.0,8.0,1.0,1.0,0.0,0.1581319123506546,-3.628513813018799
HLQYBTTZCBFSTF-UHFFFAOYSA-N,HLQYBTTZCBFSTF,Clc1ccc(C2=NN=C3COc4ccccc4N3C2)cc1,geom_drugs,True,batch4,-5.920967102050781,0.3164880275726318,3.1318507194519043,2.210037469863892,1.4213647842407229,0.8980071544647217,1.0,0.9070757627487184,0.6190476417541504,0.0,2.227198839187622,0.0,0.0859879627823829,3.948607921600342,0.5411040782928467,0.098919928073883,0.1692652702331543,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1437955945730209,-5.920967102050781
HLWNYANZZQSAKD-UHFFFAOYSA-N,HLWNYANZZQSAKD,Cn1cc(C(O)CN2CCCCC2)c2ccccc21,geom_drugs,True,batch4,-5.36364221572876,0.2861312329769134,3.747602701187134,2.607154607772827,1.6480094194412231,0.9203441143035888,1.0,1.0,0.5789473652839661,1.0,1.975858688354492,0.0,0.0570747591555118,1.397640585899353,0.7835273742675781,0.1285717040300369,0.530954122543335,0.0,0.0,9.0,22.0,2.0,3.0,0.0,0.1299394369125366,-5.36364221572876
HMOUVTOOMLBCPQ-UHFFFAOYSA-N,HMOUVTOOMLBCPQ,O=C(Nc1cccc(Cl)c1)Nc1cccc(Cl)c1,geom_drugs,True,batch4,-5.450657844543457,0.3016923367977142,3.9804892539978023,4.262303829193115,0.9798643589019777,0.8206164836883545,0.91250878572464,0.7076653242111206,0.6111111044883728,1.0,1.9039520025253296,0.0,0.0350090488791465,4.184446811676025,0.3910264670848846,0.0446069799363613,0.2456386089324951,0.0,0.0,6.0,12.0,3.0,2.0,0.0,0.3458841443061828,-5.450657844543457
HMRIXCDJNBCIKO-RMKNXTFCSA-N,HMRIXCDJNBCIKO,C/C(Cl)=C\COc1cc(C)nc2c(Br)cccc12,geom_drugs,True,batch4,-3.3212006092071533,0.2345671951770782,4.512207984924316,5.542850971221924,2.1568877696990967,0.8776774406433105,0.7935861945152283,0.7376774549484253,0.4444444477558136,0.0,2.3218817710876465,0.0,0.0002703763893805,7.983597278594971,0.1190948635339737,0.1649937033653259,0.3014709055423736,0.0,0.0,2.0,15.0,1.0,1.0,0.0,0.1279888451099395,-3.3212006092071533
HMWLHGJHPSGMEB-UHFFFAOYSA-N,HMWLHGJHPSGMEB,O=C(NCCc1ccccc1)c1cccc(Br)c1,geom_drugs,True,batch4,-5.383541107177734,0.2912344336509704,3.6497199535369873,3.888807058334351,1.0002570152282717,0.8590107560157776,0.984786093235016,0.8973469734191895,0.5555555820465088,0.0,2.1261322498321533,0.0,0.0,4.874455451965332,0.3694403767585754,0.0,0.292466938495636,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.2010943591594696,-5.383541107177734
HMYKUFFNKSBISJ-UHFFFAOYSA-N,HMYKUFFNKSBISJ,CC(NC(=O)c1cccc(Br)c1)c1ccccc1,geom_drugs,True,batch4,-5.67793607711792,0.2836548984050751,3.612499475479126,4.934420585632324,2.131472587585449,0.8617060780525208,1.0,0.8973469734191895,0.6111111044883728,1.0,1.8538153171539309,0.0,0.0,4.841068267822266,0.2527126371860504,0.0,0.4287268817424774,0.0,0.0,2.0,18.0,2.0,0.0,0.0,0.1660385131835937,-5.67793607711792
HNLGEUYKJOBXHH-FRKPEAEDSA-N,HNLGEUYKJOBXHH,C/C(=N\Nc1ccc(F)cc1F)c1ccc(Br)s1,geom_drugs,True,batch4,-5.491820812225342,0.3183460235595703,0.97446209192276,0.98843115568161,2.6786093711853027,0.81981360912323,1.0,1.0,0.8333333134651184,0.0,2.279048204421997,0.0,0.0,2.80735445022583,0.1735251396894455,0.0,0.2327827960252761,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.1983690410852432,-5.491820812225342
HNPNHWDLKLBDBW-UHFFFAOYSA-N,HNPNHWDLKLBDBW,CCC1(C)Cc2c(sc3[nH]c(=S)[nH]c(=S)c23)CO1,geom_drugs,True,batch4,-4.422469615936279,0.2781163156032562,4.308748722076416,3.3485043048858643,1.5862948894500732,0.8716846108436584,0.9573243260383606,0.9014156460762024,0.5,0.0,2.4299066066741943,0.0,0.0,7.363399982452393,0.6811921000480652,0.0,0.3828804194927215,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.2286738008260727,-4.422469615936279
HNUCZRIXNYRSNB-UHFFFAOYSA-N,HNUCZRIXNYRSNB,CN1CCN(c2nc3c(c(=O)[nH]2)CCC3)CC1,geom_drugs,True,batch4,-7.269899845123291,0.3539015352725982,2.0831897258758545,1.5876704454421997,2.965028524398804,0.7893620133399963,1.0,0.8973469734191895,0.7647058963775635,0.0,2.2312190532684326,0.0,0.0305592399090528,5.677767753601074,0.6839244961738586,0.141811728477478,0.4400086998939514,0.0,0.0,10.0,17.0,4.0,2.0,0.0,0.1301261037588119,-7.269899845123291
HNUOXQDRHLEXMA-UHFFFAOYSA-N,HNUOXQDRHLEXMA,CCOC(=O)C1Nc2ccc(Br)cc2C2C=CCC12,geom_drugs,True,batch4,-4.336636543273926,0.2480673938989639,4.129916191101074,3.4127402305603027,1.8516404628753664,0.8994695544242859,0.8493748307228088,0.6501182317733765,0.4736842215061188,0.0,2.121337890625,0.0,0.0188104026019573,1.3153544664382937,0.7911933064460754,0.0457129813730716,0.7693437933921814,1.0,0.8541138172149658,7.0,14.0,3.0,2.0,0.0,0.1309497356414795,-4.336636543273926
HNVKPSDKBQBNDF-UHFFFAOYSA-N,HNVKPSDKBQBNDF,O=C(NC1CCCCCC1)c1ccc[nH]c1=S,geom_drugs,True,batch4,-6.227867603302002,0.3068229854106903,1.1358438730239868,1.0210230350494385,2.9487462043762207,0.8379641771316528,1.0,0.9711086750030518,0.8235294222831726,0.0,2.1535043716430664,0.0,0.0,1.333842158317566,0.6495805382728577,0.0,1.0,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.3737981617450714,-6.227867603302002
HOCMPYZCTOOHOQ-UHFFFAOYSA-N,HOCMPYZCTOOHOQ,O=C(Nc1cccc(F)c1)c1coc(=O)c(Br)c1,geom_drugs,True,batch4,-4.984488487243652,0.3210912346839905,3.938225030899048,4.450122833251953,1.8879097700119016,0.763154149055481,0.8526008725166321,0.5974355936050415,0.6111111044883728,1.0,2.0168752670288086,0.0,0.0161024015396833,1.9114059209823608,0.0130193680524826,0.0487757995724678,0.82732093334198,0.0,0.0,1.0,9.0,4.0,2.0,0.0,0.1676230430603027,-4.984488487243652
HOGNWCYMCMYORM-UHFFFAOYSA-N,HOGNWCYMCMYORM,O=C(NCc1ccncc1)c1cncc(Br)c1,geom_drugs,True,batch4,-5.5791449546813965,0.3532170355319977,1.332111120223999,2.7894744873046875,2.7586429119110107,0.7725304365158081,1.0,1.0,0.9411764740943908,0.0,2.3505537509918213,0.0,0.0,3.317890882492065,0.0,0.0,0.6189130544662476,0.0,0.0,5.0,20.0,4.0,1.0,0.0,0.1534860283136367,-5.5791449546813965
HOMZGDHYHRTUAP-UHFFFAOYSA-O,HOMZGDHYHRTUAP,c1ccc(OCCN2C3=NCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch4,-6.3838396072387695,0.2654317319393158,3.264731407165528,2.7864797115325928,1.7974185943603516,0.9363440871238708,1.0,1.0,0.6190476417541504,1.0,1.952793836593628,0.0,0.0205377824604511,5.103055953979492,0.51519376039505,0.0507885925471782,0.3159638047218323,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1758149266242981,-6.3838396072387695
HOPIMRLEGMDEOG-UHFFFAOYSA-N,HOPIMRLEGMDEOG,CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch4,-6.402942180633545,0.3028939664363861,1.1005569696426392,1.3398869037628174,2.8740234375,0.8446451425552368,1.0,1.0,0.9411764740943908,0.0,2.404200315475464,0.0,0.0,0.9932875633239746,0.8280795812606812,0.0,1.0,0.0,0.0,5.0,27.0,3.0,0.0,0.0,0.2466306537389755,-6.402942180633545
HOPMCIZHPAOZNL-UHFFFAOYSA-O,HOPMCIZHPAOZNL,CCOC(=O)CN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch4,-4.828396320343018,0.2689968347549438,4.659030437469482,4.08612060546875,1.2717114686965942,0.8679569959640503,0.8712496161460876,0.6979365348815918,0.5263158082962036,1.0,1.8805848360061648,0.0,0.0458358004689216,3.4233593940734863,0.5654650926589966,0.0464110597968101,0.3513662219047546,0.0,0.0,5.0,13.0,3.0,1.0,0.0,0.1413287073373794,-4.828396320343018
HOUVPZUJQIAZMU-UHFFFAOYSA-N,HOUVPZUJQIAZMU,COc1cccc(C2(O)C(=O)Nc3ccccc32)c1,geom_drugs,True,batch4,-5.874890804290772,0.2914190292358398,4.206721305847168,3.196420907974243,0.5347274541854858,0.8163154125213623,0.962864339351654,0.7935730814933777,0.5789473652839661,2.0,1.8192108869552608,0.0,0.0,3.7868170738220215,0.6003205180168152,0.0,0.3890954852104187,0.0,0.0,5.0,14.0,2.0,2.0,0.0,0.1295541673898697,-5.874890804290772
HOVRZQNHIWAQSR-OAHLLOKOSA-N,HOVRZQNHIWAQSR,S=C1NC[C@H](c2ccccc2)N1CC1CCCCC1,geom_drugs,True,batch4,-5.60249662399292,0.2518808245658874,3.9732859134674072,5.137815475463867,2.810723304748535,0.9564444422721864,1.0,0.8973469734191895,0.5789473652839661,1.0,1.918634295463562,0.0,0.0,4.6198506355285645,0.4056705832481384,0.0,0.468674898147583,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1778334230184555,-5.60249662399292
HPAGLMSDFXMTMX-UHFFFAOYSA-N,HPAGLMSDFXMTMX,Cc1ccc(NS(=O)(=O)c2cccs2)c(C)c1,geom_drugs,True,batch4,-4.671323299407959,0.3139763176441192,2.65970516204834,2.0911993980407715,2.39555287361145,0.8115555644035339,1.0,0.8235852122306824,0.7058823704719543,1.0,1.9366763830184937,0.0,0.0,3.414106607437134,0.6514253616333008,0.0,0.7716078758239746,1.0,0.2688299119472503,8.0,17.0,3.0,0.0,0.0,0.158023327589035,-4.671323299407959
HPEMMDGYVADACB-SFQUDFHCSA-N,HPEMMDGYVADACB,CCN1/C(=C\C(=S)Nc2ccccc2)Sc2ccccc21,geom_drugs,True,batch4,-5.175721168518066,0.2562804818153381,4.1175856590271,5.025049209594727,2.724040985107422,0.994637966156006,1.0,0.9711086750030518,0.5714285969734192,0.0,2.1713991165161133,0.0,0.0,3.8700473308563232,0.4166974127292633,0.0,1.0,0.0,0.0,3.0,19.0,1.0,0.0,0.0,0.3025516271591186,-5.175721168518066
HPGLBSZZIJWNOV-UHFFFAOYSA-N,HPGLBSZZIJWNOV,Cc1cc(Cl)cc(C)c1OCCn1ccnc1,geom_drugs,True,batch4,-6.317784786224365,0.3732639253139496,0.8126932978630066,2.351266622543335,2.941357374191284,0.817003607749939,1.0,1.0,0.9411764740943908,0.0,2.21435546875,0.0,0.1178399175405502,4.603771209716797,0.6522703766822815,0.1928611695766449,1.0,0.0,0.0,7.0,28.0,2.0,1.0,0.0,0.1995052248239517,-6.317784786224365
HPIVQSYLMYADQE-UHFFFAOYSA-N,HPIVQSYLMYADQE,O=S(=O)(c1ccc2ccccc2c1)N1CCCCC1,geom_drugs,True,batch4,-6.261063575744629,0.283126950263977,1.9287554025650024,1.4939045906066897,2.6014561653137207,0.8844444155693054,1.0,1.0,0.7894737124443054,0.0,2.2080295085906982,0.0,0.0,2.373357057571411,0.0,0.0,0.7838022112846375,0.0,0.0,5.0,23.0,3.0,0.0,0.0,0.2376304268836975,-6.261063575744629
HPKFQCUDOHZVAZ-UHFFFAOYSA-N,HPKFQCUDOHZVAZ,O=C(c1ccco1)c1nc2c(n1O)CCCCC2,geom_drugs,True,batch4,-7.1334638595581055,0.3821655511856079,1.9358237981796265,3.3581080436706543,2.693563222885132,0.7828243970870972,1.0,0.86733478307724,0.8333333134651184,0.0,2.1019070148468018,0.0,0.0822376534342765,3.4249637126922607,0.3911348581314087,0.0832847505807876,1.0,0.0,0.0,4.0,15.0,5.0,2.0,0.1376666724681854,0.1324633508920669,-7.1334638595581055
HPSJITMHRJUUMB-UHFFFAOYSA-N,HPSJITMHRJUUMB,C=CCNC(=O)c1csc(-c2ccccc2)n1,geom_drugs,True,batch4,-4.88717794418335,0.3212371468544006,3.73300838470459,3.5606765747070312,0.671233594417572,0.7822795510292053,0.9426279067993164,0.7935730814933777,0.6470588445663452,1.0,1.810890316963196,0.0,0.0,5.2366814613342285,0.5559795498847961,0.0,0.7996999025344849,1.0,0.4647986888885498,9.0,14.0,1.0,1.0,0.0,0.1254999041557312,-4.88717794418335
HPVOAIARCOWASA-UHFFFAOYSA-N,HPVOAIARCOWASA,Fc1cccc(NC(=S)NNc2ccccc2)c1,geom_drugs,True,batch4,-5.638950347900391,0.314763605594635,3.508725166320801,4.41619873046875,2.300147771835327,0.8089749217033386,0.9959261417388916,0.6460495591163635,0.6111111044883728,1.0,1.8860942125320437,0.0,0.0,2.494539737701416,0.7749159932136536,0.0,1.0,0.0,0.0,6.0,12.0,3.0,1.0,0.0,0.1706667244434356,-5.638950347900391
HPWMYRNWEOPAMY-UHFFFAOYSA-N,HPWMYRNWEOPAMY,COc1ccc(C)cc1NC(=O)c1ccoc1C,geom_drugs,True,batch4,-4.860257625579834,0.3221725523471832,2.798137664794922,3.792332649230957,2.053252696990967,0.8141648769378662,1.0,0.8932783007621765,0.7777777910232544,0.0,2.1917595863342285,0.0,0.0,2.694387435913086,0.0,0.0,0.6040975451469421,0.0,0.0,4.0,16.0,4.0,3.0,0.0,0.1676291525363922,-4.860257625579834
HPWXIQNJBDNUCU-UHFFFAOYSA-N,HPWXIQNJBDNUCU,CC1(C(=O)Nc2ccc3ccccc3c2)CC1(Br)Br,geom_drugs,True,batch4,-5.7814040184021,0.2595695257186889,2.238931179046631,3.27561092376709,2.224805355072021,0.9234122037887572,1.0,0.9929835200309752,0.6842105388641357,1.0,1.8917280435562132,0.0,0.0,4.650483131408691,0.3142397999763489,0.0,0.5009317994117737,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1353686898946762,-5.7814040184021
HPXCFBWWDFUUDM-UHFFFAOYSA-N,HPXCFBWWDFUUDM,CN1CCC(N(C)C(=O)c2sc3cc(F)ccc3c2Cl)CC1,geom_drugs,True,batch4,-6.690353870391846,0.2585254609584808,0.406044602394104,2.0969974994659424,3.233145236968994,1.0363584756851196,1.0,1.0,0.7727272510528564,0.0,2.2306454181671143,0.0,0.0124861607328057,5.819205284118652,0.2556599974632263,0.1387713253498077,0.7355607748031616,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.15797159075737,-6.690353870391846
HPXZHPZIXRIFSJ-UHFFFAOYSA-N,HPXZHPZIXRIFSJ,O=C(NCc1ccc(Cl)cc1)c1ccncc1,geom_drugs,True,batch4,-5.798457622528076,0.3548768758773803,1.031391978263855,1.6436201333999634,3.0934743881225586,0.7704373002052307,1.0,1.0,0.8823529481887817,0.0,2.413877487182617,0.0,0.0,2.469395637512207,0.0,0.0,0.3914636671543121,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.1277167499065399,-5.798457622528076
HQARCOHKWYFFES-UHFFFAOYSA-N,HQARCOHKWYFFES,Fc1ccc(NC(=S)NCc2ccccc2Cl)cc1,geom_drugs,True,batch4,-6.179576873779297,0.2857183814048767,2.132301092147827,3.7198567390441895,2.503664016723633,0.8784229159355164,1.0,1.0,0.7368420958518982,0.0,2.3285982608795166,0.0,0.0,3.4444706439971924,0.0,0.0,0.6826738119125366,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.3735659718513489,-6.179576873779297
HQGCMCIPRGYTET-VGOFMYFVSA-N,HQGCMCIPRGYTET,Fc1cccc(/C=N/Nc2ccc(Cl)nn2)c1,geom_drugs,True,batch4,-5.624570846557617,0.3727632462978363,1.529693365097046,2.6370863914489746,3.094810009002685,0.7298064231872559,0.9809125661849976,0.7704821825027466,0.7058823704719543,1.0,1.9799952507019043,0.0,0.0,3.122438907623291,0.6128659248352051,0.0,1.0,0.0,0.0,4.0,14.0,3.0,0.0,0.0,0.291253924369812,-5.624570846557617
HQJMILNSKHZGJL-UHFFFAOYSA-N,HQJMILNSKHZGJL,O=C(NCCc1ccncc1)c1ccccc1F,geom_drugs,True,batch4,-6.119241714477539,0.3394330441951751,1.1062800884246826,2.608466148376465,2.8012025356292725,0.7903082370758057,1.0,1.0,0.8888888955116272,0.0,2.28444242477417,0.0,0.0,2.594672203063965,0.0,0.0,0.6131992340087891,0.0,0.0,2.0,23.0,2.0,1.0,0.0,0.2280673384666443,-6.119241714477539
HQMLHUIIWDZWGJ-UHFFFAOYSA-N,HQMLHUIIWDZWGJ,CC(C)(C)NCc1cc2ccccc2[nH]c1=O,geom_drugs,True,batch4,-7.04310941696167,0.3370119929313659,1.0453273057937622,2.672051906585694,2.6454193592071533,0.8172903060913086,1.0,1.0,1.0,1.0,1.9536316394805908,0.0,0.0599335767328739,2.8322865962982178,0.2559473216533661,0.1239883154630661,0.0865296274423599,0.0,0.0,9.0,27.0,3.0,2.0,0.0,0.1271898448467254,-7.04310941696167
HQRZNZVMYRWUSJ-UHFFFAOYSA-N,HQRZNZVMYRWUSJ,CC(C)CNC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch4,-4.409497261047363,0.2519606947898865,4.522262573242188,4.256386756896973,0.8407127857208252,0.9773476719856262,0.906848669052124,0.7020052075386047,0.4285714328289032,0.0,2.1199138164520264,0.0,0.0373319201171398,4.02660608291626,0.3310821652412414,0.0442859791219234,0.3072670400142669,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.1379134953022003,-4.409497261047363
HRNLIXWVLQJDGK-UHFFFAOYSA-N,HRNLIXWVLQJDGK,Cc1ccccc1C(=O)NC1CCCCCCC1,geom_drugs,True,batch4,-5.949288845062256,0.2729456722736358,1.106114387512207,2.5959043502807617,3.2061712741851807,0.912143349647522,1.0,1.0,0.7777777910232544,0.0,2.27390456199646,0.0,0.0,2.282978773117065,0.0,0.0,0.6852465271949768,0.0,0.0,4.0,26.0,2.0,0.0,0.0,0.1831683963537216,-5.949288845062256
HRSANNODOVBCST-UHFFFAOYSA-O,HRSANNODOVBCST,CC(C)[NH2+]CC(O)c1ccc2ccccc2c1,geom_drugs,True,batch4,-7.311944484710693,0.3051396310329437,2.257368564605713,3.657835006713867,2.372189283370972,0.8407455086708069,1.0,1.0,0.7058823704719543,2.0,1.7441656589508057,0.0,0.0443850830197334,5.310763359069824,0.0,0.1351971179246902,1.0,1.0,0.3733866214752197,7.0,21.0,0.0,1.0,0.0,0.171103686094284,-7.311944484710693
HSBJNCQQHMUVNX-UHFFFAOYSA-N,HSBJNCQQHMUVNX,O=C(CN1CCOCC1)Nc1ccc(F)cc1,geom_drugs,True,batch4,-5.257344722747803,0.3539893329143524,0.3055395781993866,1.9453879594802856,3.317426919937134,0.7715555429458618,1.0,1.0,0.9411764740943908,0.0,2.30888295173645,0.0,0.0,1.616767644882202,0.4716641008853912,0.0,1.0,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.1797316372394561,-5.257344722747803
HSIUCQNHPABEPI-UHFFFAOYSA-N,HSIUCQNHPABEPI,CC12CCC(C(=O)Nc3cccc4ccccc34)(C1Br)C2(C)C,geom_drugs,True,batch4,-4.148743152618408,0.2392749935388565,5.184195041656494,5.111141204833984,0.1755418181419372,1.1126594543457031,0.9547739028930664,0.86733478307724,0.47826087474823,0.0,2.291132688522339,0.0,0.0,5.72772216796875,0.4143825173377991,0.0,0.7678921818733215,0.0,0.0,5.0,14.0,1.0,1.0,0.0,0.501147985458374,-4.148743152618408
HSKHNCGSHOEEOH-UHFFFAOYSA-O,HSKHNCGSHOEEOH,Cc1ccc([NH2+]C2=NCC(=O)N2C2CCCC2)cc1,geom_drugs,True,batch4,-5.152041912078857,0.2940223813056946,2.915625810623169,3.719468593597412,1.7004741430282593,0.894537627696991,1.0,1.0,0.7368420958518982,0.0,2.299710273742676,0.0,0.0331771746277809,4.363395690917969,0.3929985165596008,0.0465363897383213,0.6096846461296082,0.0,0.0,3.0,20.0,3.0,0.0,0.0,0.1812686473131179,-5.152041912078857
HSUMTEXRZRJVAY-UHFFFAOYSA-N,HSUMTEXRZRJVAY,CSc1ccccc1NC(=O)c1cc(C)on1,geom_drugs,True,batch4,-5.536992073059082,0.3500973880290985,0.6614534854888916,2.3602988719940186,2.8321328163146973,0.7764874696731567,1.0,0.9929835200309752,0.9411764740943908,0.0,2.149128675460815,0.0,0.0,2.753283262252808,0.6964728236198425,0.0,0.8225446343421936,0.0,0.0,2.0,17.0,4.0,2.0,0.0,0.2805211544036865,-5.536992073059082
HSVKCHIAGOIUCK-UHFFFAOYSA-N,HSVKCHIAGOIUCK,CCOC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1,geom_drugs,True,batch4,-6.442192077636719,0.290129691362381,2.4921696186065674,3.91125750541687,2.4140450954437256,0.8682437539100647,1.0,1.0,0.7368420958518982,1.0,1.8799693584442136,0.0,0.0215771589428186,2.848252773284912,0.0,0.044510006904602,0.6510651111602783,0.0,0.0,7.0,21.0,4.0,3.0,0.0,0.1898010522127151,-6.442192077636719
HSWJYBWHEHPWSP-UHFFFAOYSA-N,HSWJYBWHEHPWSP,Cc1ccc(NC(=O)c2cccc(F)c2)cc1O,geom_drugs,True,batch4,-6.192904949188232,0.3397373557090759,0.3364133834838867,1.861630082130432,3.279724597930908,0.7769462466239929,1.0,1.0,0.8888888955116272,1.0,1.8001341819763184,0.0,0.0,4.553274631500244,0.4998093843460083,0.0,1.0,0.0,0.0,1.0,19.0,3.0,2.0,0.0,0.1292291283607483,-6.192904949188232
HSZLBNWGPPCQRU-UHFFFAOYSA-N,HSZLBNWGPPCQRU,CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O,geom_drugs,True,batch4,-7.064296245574951,0.3691911697387695,2.862006425857544,3.8345091342926025,2.1862590312957764,0.7380071878433228,0.9928296208381652,0.8195165395736694,0.7058823704719543,1.0,2.082005023956299,0.0,0.0,1.7016210556030271,0.3963031768798828,0.0,0.7350735664367676,0.0,0.0,4.0,15.0,3.0,1.0,0.0648000016808509,0.172191709280014,-7.064296245574951
HTTAKXCLLOMRQG-UHFFFAOYSA-N,HTTAKXCLLOMRQG,CC(C)NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,geom_drugs,True,batch4,-5.392762660980225,0.3149893879890442,2.7120132446289062,3.9160661697387695,2.3604235649108887,0.8251183032989502,1.0,0.7976417541503906,0.6315789222717285,0.0,2.3095450401306152,0.0,0.0003014608228113,6.643092155456543,0.2078165113925933,0.0116785345599055,0.5699744820594788,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.2177014946937561,-5.392762660980225
HUCJFAOMUPXHDK-UHFFFAOYSA-O,HUCJFAOMUPXHDK,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCC[NH2+]1,geom_drugs,True,batch4,-6.3345441818237305,0.3032604455947876,0.2606216967105865,1.5653034448623655,3.3338334560394287,0.9399569630622864,1.0,1.0,1.0,2.0,2.052151679992676,0.0,0.1287252306938171,3.993882656097412,0.3041243553161621,0.1506926864385604,0.4839818179607391,0.0,0.0,11.0,32.0,2.0,0.0,0.0,0.1905304789543151,-6.3345441818237305
HUHMCKZAVYOKLH-UHFFFAOYSA-N,HUHMCKZAVYOKLH,Fc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1Cl,geom_drugs,True,batch4,-4.914880752563477,0.2569727599620819,4.419894695281982,4.483597755432129,0.5865774154663086,0.8917849659919739,0.9072709679603576,0.7323927283287048,0.550000011920929,0.0,2.2948405742645264,0.0,0.0,4.416066646575928,0.5102830529212952,0.0,0.7106825709342957,0.0,0.0,2.0,12.0,2.0,2.0,0.0,0.3071728646755218,-4.914880752563477
HULYTUIHIFXMRP-UHFFFAOYSA-N,HULYTUIHIFXMRP,COC1CCCCC1Nc1cc(C)cc(C)c1,geom_drugs,True,batch4,-5.569860458374023,0.2767295837402344,2.9424867630004883,3.9261977672576895,2.595179557800293,0.8761577010154724,1.0,1.0,0.6470588445663452,1.0,1.839594841003418,0.0,0.0,4.403290271759033,0.0,0.0,0.6418063640594482,0.0,0.0,7.0,22.0,1.0,1.0,0.0,0.2874855995178222,-5.569860458374023
HUQLWAMWGBOBTJ-UHFFFAOYSA-N,HUQLWAMWGBOBTJ,CCOc1ccccc1NC(=S)N1CCCCCC1,geom_drugs,True,batch4,-5.067330360412598,0.2513511478900909,3.741605758666992,4.708187580108643,2.769520998001098,0.959311842918396,1.0,0.8535974025726318,0.5263158082962036,1.0,1.988280177116394,0.0,0.0,4.312678337097168,0.1809818893671035,0.0,1.0,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1348778158426284,-5.067330360412598
HUYFPEVZNOMRGY-UHFFFAOYSA-N,HUYFPEVZNOMRGY,CSc1nccc(Nc2ccccc2)c1C#N,geom_drugs,True,batch4,-6.033145904541016,0.350345104932785,2.690990686416626,3.490071058273315,1.8436291217803955,0.7761720418930054,1.0,0.9670400023460388,0.7647058963775635,0.0,2.180252313613892,0.0,0.0,4.701593399047852,0.1362112313508987,0.0,0.3179599344730377,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.2304329574108123,-6.033145904541016
HVRMFTXLJODAPK-UHFFFAOYSA-N,HVRMFTXLJODAPK,COc1ccccc1CNC(=O)c1cccs1,geom_drugs,True,batch4,-6.132183074951172,0.3406289517879486,0.5553726553916931,2.187603235244751,3.123389720916748,0.7887311577796936,1.0,1.0,0.8823529481887817,0.0,2.314725160598755,0.0,0.0,2.9018075466156006,0.6073945164680481,0.0,0.6137856245040894,0.0,0.0,9.0,21.0,3.0,2.0,0.0,0.3224727511405945,-6.132183074951172
HVVKGBOHJKUMBP-UHFFFAOYSA-N,HVVKGBOHJKUMBP,COC(=O)C1=C(C)NC(=S)NC1c1sccc1C,geom_drugs,True,batch4,-4.267650127410889,0.1631258130073547,5.188849925994873,5.541808605194092,1.0727561712265017,0.8572616577148438,0.5341983437538147,0.4466391503810882,0.3333333432674408,2.0,1.767514944076538,0.0,0.0080564534291625,5.833707332611084,0.4932737052440643,0.0456305332481861,0.3010671436786651,0.0,0.0,4.0,7.0,0.0,1.0,0.0,0.1426882147789001,-4.267650127410889
HWFTUIRIFYUDPU-UHFFFAOYSA-N,HWFTUIRIFYUDPU,Cc1ccc(C2(C(F)(F)F)NC(=O)N3CCN=C3S2)cc1,geom_drugs,True,batch4,-5.019264221191406,0.2684393227100372,3.941180944442749,5.071658611297607,2.1572370529174805,0.8853046298027039,0.9002426862716675,0.5463443398475647,0.523809552192688,0.0,2.4094178676605225,0.0,0.0235789138823747,3.902050733566284,0.4790549576282501,0.0266708619892597,1.0,0.0,0.0,4.0,10.0,4.0,1.0,0.0,0.2284927815198898,-5.019264221191406
HXAALNHUNDFNAG-UHFFFAOYSA-N,HXAALNHUNDFNAG,O=C(Nc1ccccc1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch4,-5.497432231903076,0.3376984000205993,2.513258695602417,3.683824300765991,1.94092869758606,0.8194695115089417,1.0,0.8195165395736694,0.6666666865348816,0.0,2.195384740829468,0.0,0.0424942374229431,3.498514413833618,0.3388006091117859,0.0434515364468097,0.6009674072265625,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.4180726110935211,-5.497432231903076
HXGQRWZADXCETM-UHFFFAOYSA-N,HXGQRWZADXCETM,O=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1,geom_drugs,True,batch4,-6.062853813171387,0.276587575674057,2.8432376384735107,4.214200496673584,2.535288095474243,0.8764731287956238,1.0,1.0,0.699999988079071,1.0,1.6640751361846924,0.0,0.0,3.9311137199401855,0.0,0.0,0.5458277463912964,0.0,0.0,2.0,19.0,2.0,0.0,0.0,0.4113088846206665,-6.062853813171387
HXQSWNZTRYNMHL-UHFFFAOYSA-N,HXQSWNZTRYNMHL,O=C(NC1CCCc2ccccc21)c1cccc(Br)c1,geom_drugs,True,batch4,-4.89788818359375,0.2550374865531921,3.242692232131958,4.100362300872803,1.911401391029358,0.941247284412384,1.0,0.896551251411438,0.6000000238418579,1.0,2.021557569503784,0.0,0.0,3.846701622009277,0.0,0.0,0.3847295343875885,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1904155313968658,-4.89788818359375
HYDICXCSGPQKDP-UHFFFAOYSA-N,HYDICXCSGPQKDP,Cc1nc2ccccn2c1C(=O)NC1CCCC1,geom_drugs,True,batch4,-4.612228870391846,0.313538908958435,4.019185543060303,3.3789780139923096,1.620661973953247,0.8244014382362366,0.9928765296936036,0.8495286703109741,0.5555555820465088,0.0,2.2708237171173096,0.0,0.0,2.6413397789001465,0.602382242679596,0.0,0.702243983745575,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1248974949121475,-4.612228870391846
HYENFSOYXDDPGQ-UHFFFAOYSA-N,HYENFSOYXDDPGQ,O=C1CCC(=O)N1CCc1c[nH]c2ccccc12,geom_drugs,True,batch4,-6.727733612060547,0.3291729092597961,2.412728786468506,3.826063632965088,2.6082000732421875,0.790652334690094,1.0,0.9711086750030518,0.7777777910232544,1.0,1.9453719854354856,0.0,0.0,2.381347417831421,0.0,0.0,0.5599934458732605,0.0,0.0,7.0,19.0,4.0,1.0,0.0,0.1279474794864654,-6.727733612060547
HYKNYFJFLPXZRE-UHFFFAOYSA-N,HYKNYFJFLPXZRE,Cc1cc(N2CCCN(C)CC2)nc2cc(Cl)ccc12,geom_drugs,True,batch4,-5.860116481781006,0.2911951243877411,2.62284779548645,3.975142478942871,2.2501440048217773,0.9630393981933594,1.0,1.0,0.699999988079071,0.0,2.2930617332458496,0.0,0.0677850618958473,1.6316266059875488,0.8470727801322937,0.1253726482391357,1.0,0.0,0.0,5.0,26.0,3.0,2.0,0.0,0.1561615765094757,-5.860116481781006
HYPZMDYXVOEUSD-UHFFFAOYSA-N,HYPZMDYXVOEUSD,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cc(F)ccc1F,geom_drugs,True,batch4,-6.268608093261719,0.2513407468795776,3.6457324028015137,4.092239856719971,1.6460431814193726,0.95936918258667,1.0,1.0,0.5909090638160706,1.0,1.685792326927185,0.0,0.0,5.386557102203369,0.2919323742389679,0.0,0.3919038474559784,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.192678764462471,-6.268608093261719
HYTNMELRKNHNGH-UHFFFAOYSA-N,HYTNMELRKNHNGH,O=C(NCc1cccnc1)Nc1ccccc1F,geom_drugs,True,batch4,-6.0705976486206055,0.3703429698944092,1.6786940097808838,3.097914695739746,2.4893805980682373,0.7751684784889221,1.0,1.0,0.8333333134651184,0.0,2.1033449172973637,0.0,0.0426855981349945,3.3537724018096924,0.4026308059692383,0.0429386831820011,0.5501900911331177,0.0,0.0,2.0,19.0,3.0,2.0,0.0,0.1791422814130783,-6.0705976486206055
HYUBOBHEJIXRQE-UHFFFAOYSA-N,HYUBOBHEJIXRQE,CCCCn1c(C)csc1=Nc1cccnc1,geom_drugs,True,batch4,-5.751355648040772,0.3507298529148102,2.235190868377685,3.6331787109375,2.5032408237457275,0.8421505093574524,1.0,1.0,0.7647058963775635,0.0,2.266171455383301,0.0,0.1030867919325828,3.6572887897491455,0.5141696333885193,0.1086193472146987,1.0,0.0,0.0,13.0,23.0,3.0,0.0,0.0,0.3016669154167175,-5.751355648040772
HYXUINOPKKGMQY-UHFFFAOYSA-N,HYXUINOPKKGMQY,CCc1ccccc1NC(=O)c1cc(C)no1,geom_drugs,True,batch4,-5.119555473327637,0.3560400605201721,0.4199633598327636,1.659380316734314,3.396148443222046,0.7689749002456665,1.0,1.0,1.0,0.0,2.301132678985596,0.0,0.0,1.153748631477356,0.7502205967903137,0.0,1.0,0.0,0.0,6.0,22.0,4.0,2.0,0.0,0.2513876557350158,-5.119555473327637
HYYBABOKPJLUIN-UHFFFAOYSA-N,HYYBABOKPJLUIN,Cc1cccc(Nc2ccccc2C(=O)O)c1C,geom_drugs,True,batch4,-6.221743106842041,0.3208979964256286,0.3688868284225464,1.9867281913757324,3.334519624710083,0.8160286545753479,1.0,1.0,1.0,0.0,2.252091407775879,0.0,0.0,2.689741373062134,0.3119365274906158,0.0,0.3096435070037842,0.0,0.0,7.0,25.0,3.0,3.0,0.0,0.7705979347229004,-6.221743106842041
HZLDCQZUHQQYNN-UHFFFAOYSA-N,HZLDCQZUHQQYNN,CCOC(=O)c1cc2n(n1)C(C(F)(F)F)CC(C)N2,geom_drugs,True,batch4,-5.653971195220947,0.3211272358894348,3.137183427810669,2.162597179412842,1.5706173181533811,0.8164014220237732,1.0,0.6979365348815918,0.6315789222717285,1.0,1.835541844367981,0.0,0.0232950113713741,2.39506459236145,0.8115364909172058,0.0273911356925964,0.4350866973400116,0.0,0.0,0.0,14.0,5.0,2.0,0.0,0.1441415548324585,-5.653971195220947
HZNVLDCWAVIXRK-UHFFFAOYSA-N,HZNVLDCWAVIXRK,CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1,geom_drugs,True,batch4,-4.569986820220947,0.2259445786476135,4.236436367034912,4.871615886688232,1.553390383720398,1.0030968189239502,0.8811323046684265,0.8811323046684265,0.4761904776096344,0.0,2.219547271728516,0.0,0.0005679752212017,7.5891547203063965,0.2537374198436737,0.1402798444032669,0.2601813971996307,0.0,0.0,1.0,15.0,0.0,0.0,0.0,0.2206970304250717,-4.569986820220947
HZSCIMKDZKAHBR-UHFFFAOYSA-N,HZSCIMKDZKAHBR,O=C(CSc1ncccn1)Nc1ccccc1,geom_drugs,True,batch4,-5.4257402420043945,0.3598438501358032,1.794809341430664,1.6757477521896362,2.2999038696289062,0.7642150521278381,1.0,0.7457547783851624,0.7647058963775635,0.0,2.190635681152344,0.0,0.0,2.1796200275421143,0.4342618882656097,0.0,0.475900799036026,0.0,0.0,2.0,14.0,4.0,1.0,0.0,0.1715459823608398,-5.4257402420043945
HZTJQCRBOFCVHW-UHFFFAOYSA-N,HZTJQCRBOFCVHW,COc1cccc(N2C(=O)CC(=O)NC2=O)c1,geom_drugs,True,batch4,-5.97188663482666,0.4152258038520813,0.7673141956329346,2.3790977001190186,3.097447156906128,0.7068100571632385,1.0,0.86733478307724,0.9411764740943908,0.0,2.487649440765381,0.0,0.022250885143876,1.5402392148971558,0.5586410760879517,0.0443043708801269,0.8375768661499023,0.0,0.0,1.0,15.0,6.0,2.0,0.2618333399295807,0.1645824015140533,-5.97188663482666
HZXPHPDZJOIGJY-UHFFFAOYSA-O,HZXPHPDZJOIGJY,Cc1nc2c3ccccc3n(CC[NH+]3CCCCC3)c2s1,geom_drugs,True,batch4,-3.930395603179932,0.2131688743829727,4.6291279792785645,5.358157634735107,1.850075840950012,1.009835124015808,0.8566001057624817,0.6460495591163635,0.4761904776096344,1.0,2.095169305801392,0.0,0.0094055794179439,6.048339366912842,0.0,0.1429807245731353,0.791912853717804,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.1422240734100341,-3.930395603179932
IAADKIICWQJUIN-UHFFFAOYSA-N,IAADKIICWQJUIN,CC(=O)c1c(Nc2cccc(F)c2)oc(C)cc1=O,geom_drugs,True,batch4,-5.626641273498535,0.2866490483283996,4.058507919311523,5.165096759796143,2.08496618270874,0.8077706098556519,0.8400682806968689,0.6967204213142395,0.5263158082962036,0.0,2.245280265808105,0.0,0.0,5.5877766609191895,0.1490099132061004,0.0,0.686032772064209,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.1524567306041717,-5.626641273498535
IABQANRJYXLDGH-UHFFFAOYSA-N,IABQANRJYXLDGH,Cc1n[nH]c(C)c1CS(=O)(=O)c1ccccc1,geom_drugs,True,batch4,-6.248740196228027,0.3277904391288757,0.2963807880878448,2.023228883743286,3.246989250183105,0.7924874424934387,1.0,1.0,1.0,1.0,2.029744863510132,0.0,0.0,4.825433254241943,0.3118625581264496,0.0,1.0,0.0,0.0,4.0,23.0,4.0,0.0,0.0469999983906745,0.5058476328849792,-6.248740196228027
IAEWUQDQTKBPBV-UHFFFAOYSA-N,IAEWUQDQTKBPBV,O=C(NC1c2ccccc2-c2ccccc21)N1CCCCC1,geom_drugs,True,batch4,-5.022371768951416,0.2489488571882248,4.269549369812012,3.28946852684021,1.0111712217330933,0.9951541423797609,0.906848669052124,0.7020052075386047,0.409090906381607,0.0,2.1791796684265137,0.0,0.0355840846896171,2.3263802528381348,0.5683449506759644,0.0430646054446697,0.785845935344696,0.0,0.0,8.0,16.0,3.0,2.0,0.0,0.155497670173645,-5.022371768951416
IAIJDORQFIWZAY-UHFFFAOYSA-N,IAIJDORQFIWZAY,COC(=O)Nc1cc(C)n(-c2ccccc2)n1,geom_drugs,True,batch4,-5.975866794586182,0.3658801019191742,1.4952141046524048,3.189817190170288,2.485389471054077,0.7528889179229736,1.0,1.0,0.8823529481887817,1.0,1.7068873643875122,0.0,0.015355440787971,5.289422988891602,0.3216792345046997,0.0457362905144691,0.8309829831123352,0.0,0.0,6.0,20.0,4.0,0.0,0.0,0.1928110271692276,-5.975866794586182
IAROIMQWPVQUGD-UHFFFAOYSA-N,IAROIMQWPVQUGD,COc1cc(C(=S)N2CCC(C)CC2)ccc1O,geom_drugs,True,batch4,-4.660301208496094,0.2812226712703705,4.001039028167725,2.804060697555542,0.4119387567043304,0.8890895843505859,1.0,0.953302562236786,0.5,0.0,2.2929582595825195,0.0,0.0,7.579014778137207,0.7459155321121216,0.0,0.5400590896606445,0.0,0.0,9.0,22.0,1.0,2.0,0.0,0.1324107944965362,-4.660301208496094
IBBIDRLVXCGALA-ZHZULCJRSA-N,IBBIDRLVXCGALA,O=C1/C(=C\c2ccccc2)C2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46,geom_drugs,True,batch4,-3.0667836666107178,0.1201019659638404,6.462626457214356,7.188802719116211,2.081656694412231,1.3708961009979248,0.4124982357025146,0.3510026037693023,0.125,1.0,1.9475363492965696,0.0,0.0599489696323871,4.933871269226074,0.4543580710887909,0.1271123439073562,1.0,0.0,0.0,1.0,8.0,1.0,1.0,0.0,0.2924450039863586,-3.0667836666107178
IBJAMRWYBLZKQF-UHFFFAOYSA-O,IBJAMRWYBLZKQF,CC1CC[NH+](CC(=O)c2ccccc2Cl)CC1,geom_drugs,True,batch4,-6.18764066696167,0.333524227142334,1.343156099319458,1.1371005773544312,2.3386871814727783,0.857663094997406,1.0,1.0,0.8823529481887817,0.0,2.2625529766082764,0.0,0.0839644521474838,1.9081635475158687,0.9114011526107788,0.1274346709251403,1.0,0.0,0.0,9.0,23.0,2.0,1.0,0.0,0.1349428594112396,-6.18764066696167
IBKYVTXZVCHLTO-UHFFFAOYSA-N,IBKYVTXZVCHLTO,CCN(C(=S)NCc1ccccc1)c1ccccc1,geom_drugs,True,batch4,-3.98233413696289,0.2227319329977035,4.2042670249938965,4.835611820220947,1.7541122436523438,0.9293763637542723,0.8591373562812805,0.7716982960700989,0.4736842215061188,1.0,2.0573511123657227,0.0,0.0,4.748630523681641,0.5075490474700928,0.0,0.3894499540328979,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.5525791645050049,-3.98233413696289
IBLNKMRFIPWSOY-FNORWQNLSA-N,IBLNKMRFIPWSOY,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2,geom_drugs,True,batch4,-6.632697105407715,0.3108004331588745,1.6782909631729126,3.179884672164917,2.531913042068481,0.8161720633506775,1.0,0.9711086750030518,0.7058823704719543,1.0,1.9304524660110476,0.0,0.0,2.736161470413208,0.609473705291748,0.0,0.8122240900993347,0.0,0.0,5.0,19.0,2.0,3.0,0.0,0.15192212164402,-6.632697105407715
IBQUNDMMHJFCRV-UHFFFAOYSA-N,IBQUNDMMHJFCRV,Cc1ccn2c(NC3CCCCC3)c(C)nc2c1,geom_drugs,True,batch4,-6.235962390899658,0.3009849190711975,2.136006593704224,3.5655980110168457,2.3967528343200684,0.8737778067588806,1.0,1.0,0.7777777910232544,1.0,1.89376163482666,0.0,0.0514920055866241,4.753884315490723,0.0,0.1883332282304763,0.1055028364062309,0.0,0.0,9.0,26.0,3.0,1.0,0.0,0.1435563266277313,-6.235962390899658
IBSDYJWYXHNYHM-UHFFFAOYSA-N,IBSDYJWYXHNYHM,CSc1ccc(Cl)c(C(=O)Nc2nccs2)c1,geom_drugs,True,batch4,-5.584206581115723,0.3305950164794922,0.9650534391403198,2.153258800506592,3.337883234024048,0.8022365570068359,1.0,0.9030070900917052,0.8823529481887817,0.0,2.228682518005371,0.0,0.0,1.617410659790039,0.4209208488464355,0.0,0.646422803401947,0.0,0.0,2.0,14.0,3.0,0.0,0.0,0.1899532526731491,-5.584206581115723
IBULEBAFHVVDFS-UHFFFAOYSA-N,IBULEBAFHVVDFS,Cc1nc(SCc2ccccc2)c(C(F)(F)F)c(=O)[nH]1,geom_drugs,True,batch4,-4.650540828704834,0.2583954334259033,4.372445583343506,4.075449466705322,1.797253131866455,0.856086015701294,0.8469914197921753,0.6979365348815918,0.449999988079071,0.0,2.1645822525024414,0.0,0.0001696753606665,7.000114440917969,0.1798601746559143,0.0125471809878945,0.5798375010490417,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.1345264464616775,-4.650540828704834
IBYCYJFUEJQSMK-UHFFFAOYSA-N,IBYCYJFUEJQSMK,CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,geom_drugs,True,batch4,-4.713623046875,0.2003049105405807,4.353930950164795,4.330481052398682,0.9165073037147522,0.9702652096748352,0.795104444026947,0.7076653242111206,0.4285714328289032,1.0,1.9758001565933228,0.0,0.0044991490431129,6.322634696960449,0.1499708145856857,0.1030018925666809,0.6127218008041382,0.0,0.0,1.0,11.0,1.0,0.0,0.0,0.1073996126651763,-4.713623046875
ICCIBPWTQSXQME-UHFFFAOYSA-N,ICCIBPWTQSXQME,FC(F)(F)c1cccc(NC(=S)N2CCCCCC2)c1,geom_drugs,True,batch4,-5.791346549987793,0.2691441476345062,3.283626079559326,3.296567440032959,1.1125195026397705,0.927455186843872,1.0,1.0,0.6499999761581421,0.0,2.2689220905303955,0.0,0.0015248169656842,6.044417858123779,0.5757529735565186,0.0115253934636712,0.8881845474243164,0.0,0.0,9.0,24.0,2.0,2.0,0.0,0.2492911219596862,-5.791346549987793
ICCQAANDDFNKEO-UHFFFAOYSA-O,ICCQAANDDFNKEO,C[NH+]1CCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1,geom_drugs,True,batch4,-3.972959041595459,0.2801208794116974,2.132895231246948,3.337949275970459,2.186431407928467,1.0685877799987793,1.0,1.0,0.8095238208770752,0.0,2.202627182006836,0.0,0.0635569244623184,3.496455430984497,0.1376796662807464,0.1299376338720321,0.3367932140827179,0.0,0.0,13.0,33.0,3.0,2.0,0.0,0.1826462745666504,-3.972959041595459
ICJHVXXNJRHDMW-UHFFFAOYSA-N,ICJHVXXNJRHDMW,COc1cc(C)nc(NCc2ccccc2)n1,geom_drugs,True,batch4,-5.454562664031982,0.3375179767608642,1.86353063583374,3.149970293045044,2.617850542068481,0.7797849178314209,1.0,0.9232904314994812,0.7647058963775635,1.0,1.8762890100479128,0.0,0.0,2.7973129749298096,0.7054535746574402,0.0,0.5998297929763794,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.1678130626678466,-5.454562664031982
ICJPSOWZOAYPBH-UHFFFAOYSA-N,ICJPSOWZOAYPBH,Cc1ccc2oc(=O)cc(CN3CCOCC3)c2c1,geom_drugs,True,batch4,-4.16635799407959,0.2547951340675354,4.28349494934082,4.267012596130371,0.6900839805603027,0.8610466122627258,0.8016635179519653,0.7457547783851624,0.4736842215061188,1.0,2.0596377849578857,0.0,0.0453080609440803,4.714661121368408,0.4129304587841034,0.0804016441106796,0.9616606831550598,0.0,0.0,7.0,13.0,1.0,3.0,0.0,0.2488459646701812,-4.16635799407959
ICKHJQWJZABRFH-UHFFFAOYSA-N,ICKHJQWJZABRFH,CC(=O)c1cnc(Nc2cccc(Cl)c2Cl)s1,geom_drugs,True,batch4,-5.6695756912231445,0.3305853605270386,2.646292209625244,3.697641134262085,1.9498491287231443,0.7887885570526123,1.0,0.7935730814933777,0.7647058963775635,1.0,1.891157984733581,0.0,0.0,3.315239906311035,0.4299913942813873,0.0,1.0,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.1573245078325271,-5.6695756912231445
ICLFWNYSGLYVBX-UHFFFAOYSA-N,ICLFWNYSGLYVBX,CC(C)(C)N=Cc1c(O)ccc2oc3c(c12)CCCC3,geom_drugs,True,batch4,-5.017046451568604,0.2563821077346802,4.208492279052734,4.5296244621276855,1.0505491495132446,0.9414193630218506,1.0,0.9711086750030518,0.550000011920929,1.0,2.044742584228516,0.0,0.0030751747544854,6.990484714508057,0.3340361714363098,0.1116428524255752,0.5778126120567322,0.0,0.0,5.0,19.0,1.0,1.0,0.0,0.1514132171869278,-5.017046451568604
ICRRYXOCBMBKIC-UHFFFAOYSA-N,ICRRYXOCBMBKIC,O=C1Nc2ccccc2C12NCCc1c2[nH]c2ccccc12,geom_drugs,True,batch4,-5.993247985839844,0.2132561951875686,4.819456100463867,4.431094646453857,0.5817352533340454,0.923698902130127,0.8550686836242676,0.7676295638084412,0.4545454680919647,2.0,1.724075198173523,0.0,0.0,5.465746879577637,0.1859149187803268,0.0,0.7495849132537842,1.0,0.298879474401474,6.0,13.0,1.0,2.0,0.0,0.1221640706062316,-5.993247985839844
ICSPQKHHLAUYRG-UHFFFAOYSA-N,ICSPQKHHLAUYRG,CN(Cc1ccccc1)C(=O)Nc1ccccc1,geom_drugs,True,batch4,-5.005447864532471,0.3195376992225647,0.2144539356231689,1.932029604911804,3.355795383453369,0.8322007060050964,1.0,1.0,1.0,0.0,2.349616765975952,0.0,0.0204175058752298,2.751511573791504,0.0,0.0429409220814704,0.6374753713607788,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.1357178688049316,-5.005447864532471
ICTXHFFSOAJUMG-OQPPHWFISA-N,ICTXHFFSOAJUMG,C#C[C@]1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CC[C@@]21C,geom_drugs,True,batch4,-6.505008697509766,0.2515275478363037,2.3106532096862797,3.5608482360839844,2.6552810668945312,1.0683584213256836,1.0,1.0,0.7272727489471436,0.0,2.203265190124512,0.0,0.0,3.5357775688171387,0.1071422547101974,0.0,0.3565539121627807,0.0,0.0,14.0,32.0,1.0,1.0,0.0,0.1872999519109726,-6.505008697509766
ICTXHFFSOAJUMG-UHFFFAOYSA-N,ICTXHFFSOAJUMG,C#CC1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CCC21C,geom_drugs,True,batch4,-6.586350917816162,0.2415514141321182,1.5952550172805786,1.4400382041931152,2.844397783279419,1.067612886428833,1.0,1.0,0.7727272510528564,1.0,1.8233447074890137,0.0,0.0,2.000972270965576,0.8426090478897095,0.0,1.0,0.0,0.0,12.0,32.0,1.0,1.0,0.0,0.1385977268218994,-6.586350917816162
ICVYGGAAFWNBFD-UHFFFAOYSA-N,ICVYGGAAFWNBFD,CCc1c(C(=O)Nc2ccncc2)csc1C,geom_drugs,True,batch4,-4.780097961425781,0.3317201733589172,2.074906826019287,1.596652865409851,2.2350552082061768,0.8006881475448608,1.0,0.8195165395736694,0.7058823704719543,0.0,2.3129260540008545,0.0,0.0,1.5100114345550537,0.7210394144058228,0.0,1.0,0.0,0.0,3.0,14.0,3.0,1.0,0.0,0.1699755489826202,-4.780097961425781
IDAJIKLPFGRPLS-UHFFFAOYSA-N,IDAJIKLPFGRPLS,CN1CC(C(=O)Nc2ccc(F)c(Cl)c2)CC1=O,geom_drugs,True,batch4,-5.661485195159912,0.3213026225566864,3.0627191066741943,3.413904905319214,1.6639363765716553,0.8012616634368896,1.0,0.8235852122306824,0.6666666865348816,1.0,2.094979286193848,0.0,0.0,3.1256227493286133,0.5180004239082336,0.0,0.8927631378173828,0.0,0.0,6.0,17.0,4.0,2.0,0.0,0.1648484915494918,-5.661485195159912
IDBRDJFOFNLZRV-XNTDXEJSSA-N,IDBRDJFOFNLZRV,O=C(N/N=C/c1ccncc1)c1ccccc1,geom_drugs,True,batch4,-5.186378479003906,0.3163177073001861,4.044918060302734,4.545704364776611,1.9843108654022217,0.738437294960022,0.7827182412147522,0.5722878575325012,0.529411792755127,1.0,2.025320529937744,0.0,0.0,5.52928352355957,0.3622402846813202,0.0,0.7369669675827026,0.0,0.0,5.0,11.0,3.0,0.0,0.0,0.1317339837551117,-5.186378479003906
IDBXZOQWCPFYCP-UHFFFAOYSA-N,IDBXZOQWCPFYCP,Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1,geom_drugs,True,batch4,-5.484329700469971,0.2894742786884308,3.12797474861145,3.2666163444519043,1.2396070957183838,0.8702222108840942,1.0,0.9711086750030518,0.6315789222717285,0.0,2.131676435470581,0.0,0.0,4.341287136077881,0.4201535582542419,0.0,0.360718697309494,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1676280349493026,-5.484329700469971
IDGJAOSBVMWCRL-UHFFFAOYSA-N,IDGJAOSBVMWCRL,COc1ccc2oc(C(=O)C3CC3)c(N)c2c1,geom_drugs,True,batch4,-5.727459907531738,0.3625409007072449,2.496133804321289,1.9074774980545044,1.8276716470718384,0.7484731078147888,1.0,0.9670400023460388,0.8235294222831726,1.0,1.8857771158218384,0.0,0.0,4.5030927658081055,0.5463067889213562,0.0,0.1746178567409515,0.0,0.0,3.0,17.0,3.0,3.0,0.0682500004768371,0.1370307058095932,-5.727459907531738
IDJDZSAMQSDSRY-UHFFFAOYSA-N,IDJDZSAMQSDSRY,O=C(C1CC1)N1CCN=C1SCc1cccc(F)c1,geom_drugs,True,batch4,-5.279273509979248,0.2943682372570038,3.2480556964874268,4.507392883300781,2.570290327072144,0.8779067993164062,1.0,0.9220743179321288,0.6315789222717285,0.0,2.18359112739563,0.0,0.0187138020992279,5.075705528259277,0.2850401699542999,0.0901952013373375,0.6963156461715698,0.0,0.0,5.0,18.0,1.0,0.0,0.0,0.1676220744848251,-5.279273509979248
IDNLDKVZUUKPKO-UHFFFAOYSA-N,IDNLDKVZUUKPKO,O=[N+]([O-])c1cccc2c(N3CCCC3)ccnc12,geom_drugs,True,batch4,-4.112770080566406,0.3921908140182495,3.3740222454071045,4.414486408233643,2.1719396114349365,0.7754838466644287,1.0,0.7676295638084412,0.7222222089767456,0.0,2.1595299243927,0.0,0.0917880162596702,3.4558651447296143,0.4243449866771698,0.0933026522397995,0.903891623020172,0.0,0.0,2.0,13.0,4.0,0.0,0.0,0.1802439093589782,-4.112770080566406
IDOBWAUYSIECOT-FKVCUQLRSA-N,IDOBWAUYSIECOT,Cc1ccc(/C=C2/NC(=O)[C@H](C)NC2=O)cc1,geom_drugs,True,batch4,-7.824244976043701,0.3468399047851562,1.0960911512374878,2.5625851154327397,3.007362604141236,0.7679713368415833,1.0,1.0,0.9411764740943908,1.0,1.929466128349304,0.0,0.0,3.805030584335327,0.2456561028957367,0.0,1.0,0.0,0.0,3.0,22.0,3.0,1.0,0.0,0.1662703603506088,-7.824244976043701
IDTMRCPASQNQIV-UHFFFAOYSA-N,IDTMRCPASQNQIV,Cc1ccc(CNC(=S)N2CCOCC2)cc1,geom_drugs,True,batch4,-6.165494441986084,0.301861435174942,0.5758466124534607,2.2262275218963623,3.127257823944092,0.8464516401290894,1.0,1.0,0.8823529481887817,0.0,2.262043714523315,0.0,0.0,3.083839654922486,0.5287083983421326,0.0,0.8162479996681213,0.0,0.0,5.0,25.0,2.0,2.0,0.0,0.1338956505060196,-6.165494441986084
IDYXWUNHHTZQSB-UHFFFAOYSA-O,IDYXWUNHHTZQSB,CCOC(=O)C1Cc2c([nH]c3ccccc23)C[NH2+]1,geom_drugs,True,batch4,-6.753352165222168,0.3119033575057983,1.2687363624572754,2.7098097801208496,2.96602201461792,0.8211899399757385,1.0,1.0,0.8888888955116272,1.0,1.8946470022201536,0.0,0.0099399974569678,0.7511261105537415,0.90236496925354,0.0445143915712833,1.0,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.1486167311668396,-6.753352165222168
IECQTUZJASSLGZ-UHFFFAOYSA-N,IECQTUZJASSLGZ,CNC(=O)N(C1=NCC(C)(C)S1)c1ccc(F)c(Cl)c1,geom_drugs,True,batch4,-4.677561283111572,0.2464396804571151,4.1959428787231445,3.3232429027557373,1.740351319313049,0.938523292541504,0.8813274502754211,0.7323927283287048,0.550000011920929,0.0,2.1257243156433105,0.0,0.0231969971209764,4.791825294494629,0.6241092681884766,0.0437066294252872,0.4531057775020599,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.3444395661354065,-4.677561283111572
IEHLYXZIMXYSLV-UHFFFAOYSA-N,IEHLYXZIMXYSLV,CCC(C)Cn1c(C(C)O)nc2ccccc21,geom_drugs,True,batch4,-5.944787979125977,0.2963074445724487,2.89966368675232,4.087103843688965,2.2490038871765137,0.8388243913650513,1.0,0.94516521692276,0.7058823704719543,1.0,2.0388293266296387,0.0,0.0,3.493889570236206,0.7440253496170044,0.0,1.0,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.2054545581340789,-5.944787979125977
IEOBQTYHOHTUKL-UHFFFAOYSA-O,IEOBQTYHOHTUKL,COc1ccc2c(C)cc([NH+]3CCCCCC3)nc2c1,geom_drugs,True,batch4,-6.0992431640625,0.2790808081626892,3.5926764011383057,4.078481674194336,1.3642958402633667,0.9628673791885376,1.0,1.0,0.6499999761581421,0.0,2.2238752841949463,0.0,0.0407983176410198,4.522904872894287,0.2659232020378113,0.1263817846775055,1.0,0.0,0.0,5.0,23.0,2.0,0.0,0.0,0.1329402774572372,-6.0992431640625
IEWRIQZTHLJNLC-UHFFFAOYSA-N,IEWRIQZTHLJNLC,Fc1ccc(-n2[nH]nnc2=S)cc1N1CCCC1,geom_drugs,True,batch4,-7.420107841491699,0.33106529712677,2.6988401412963867,3.5213215351104736,2.103856325149536,0.7881577014923096,1.0,1.0,0.7222222089767456,1.0,1.774077534675598,0.0,0.0,5.5505475997924805,0.4818436801433563,0.0,0.8244316577911377,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.2489739805459976,-7.420107841491699
IFFMMOZQOFTFJC-UHFFFAOYSA-N,IFFMMOZQOFTFJC,Cc1noc(C(=O)Nc2ccc(F)c(Cl)c2)c1Cl,geom_drugs,True,batch4,-5.171785831451416,0.349917322397232,1.3075507879257202,2.751182794570923,2.685158491134644,0.7767168283462524,1.0,1.0,0.8888888955116272,0.0,2.397282600402832,0.0,0.0,1.5176184177398682,0.5089917182922363,0.0,1.0,0.0,0.0,3.0,15.0,4.0,2.0,0.0,0.1340246796607971,-5.171785831451416
IFFPFULEVXOTLS-UHFFFAOYSA-N,IFFPFULEVXOTLS,N#CC1=C(N)N(c2ccc(Cl)c(Cl)c2)C(=O)C1,geom_drugs,True,batch4,-5.652597904205322,0.3179394602775574,3.940078258514404,3.201841115951538,2.0991814136505127,0.7513118386268616,0.8307767510414124,0.7692810893058777,0.5882353186607361,1.0,2.044844388961792,0.0,0.0,4.243816375732422,0.8167126178741455,0.0,0.7864308953285217,0.0,0.0,3.0,12.0,1.0,1.0,0.0421666651964187,0.1425760686397552,-5.652597904205322
IFIXUEROBQQWRK-XFFZJAGNSA-N,IFIXUEROBQQWRK,Cc1c(/C=C2\NC(=O)NC2=O)c2ccccc2n1C,geom_drugs,True,batch4,-4.693599700927734,0.3032214641571045,4.085183620452881,3.515372514724731,1.5022867918014526,0.8113548159599304,0.880858302116394,0.59416264295578,0.5789473652839661,0.0,2.4109365940093994,0.0,0.0197575148195028,2.6429455280303955,0.0,0.0427025444805622,0.7656914591789246,0.0,0.0,3.0,10.0,4.0,1.0,0.041733331978321,0.0940804705023765,-4.693599700927734
IGCMIVVIDBZYRE-UHFFFAOYSA-N,IGCMIVVIDBZYRE,Cc1cccc(NC(=O)Nc2ccccc2)n1,geom_drugs,True,batch4,-5.497487545013428,0.3219473659992218,3.4791100025177,4.4693684577941895,2.628742218017578,0.75437992811203,0.8768365383148193,0.6719930768013,0.5882353186607361,2.0,1.8193930387496948,0.0,0.011051520705223,4.864823818206787,0.0,0.0441955775022506,0.3826628923416137,0.0,0.0,3.0,13.0,3.0,0.0,0.0,0.2249383777379989,-5.497487545013428
IGWBPWFSILJXIL-RIYZIHGNSA-N,IGWBPWFSILJXIL,Cc1nc(Cl)cc(N/N=C/c2ccccc2)n1,geom_drugs,True,batch4,-5.592406749725342,0.3354061543941498,2.652897834777832,3.905344247817993,2.0633394718170166,0.7685734629631042,0.956185221672058,0.7457547783851624,0.6470588445663452,1.0,1.7254359722137451,0.0,0.0,5.003723621368408,0.0,0.0,0.3640195727348327,0.0,0.0,5.0,13.0,3.0,0.0,0.0,0.1535052210092544,-5.592406749725342
IGZARWTXAVRPBO-UHFFFAOYSA-N,IGZARWTXAVRPBO,COc1cc(C)c(CN2CCSCC2)cc1C,geom_drugs,True,batch4,-6.319628715515137,0.2976911664009094,0.2916847765445709,1.758005142211914,3.400724411010742,0.8832401633262634,1.0,1.0,0.9411764740943908,0.0,2.2805697917938232,0.0,0.0312379319220781,3.333731889724731,0.0,0.0627558231353759,1.0,0.0,0.0,6.0,30.0,2.0,2.0,0.0,0.2063229531049728,-6.319628715515137
IHENSEAMJPFLTB-UHFFFAOYSA-N,IHENSEAMJPFLTB,CC(C)c1ccc[n+](-c2nc([O-])sc2C=O)c1,geom_drugs,True,batch4,-6.883725643157959,0.3631657361984253,3.342548370361328,2.4995076656341557,1.082706332206726,0.7727598547935486,1.0,0.9751774072647096,0.6470588445663452,1.0,1.7308554649353027,0.0,0.0447338297963142,4.801348686218262,0.484665036201477,0.084928460419178,0.4578606188297272,0.0,0.0,5.0,20.0,2.0,0.0,0.0,0.2049372196197509,-6.883725643157959
IHEOHRXLPNPFTP-UHFFFAOYSA-N,IHEOHRXLPNPFTP,O=C(NC(=S)N1CCCc2ccccc21)c1ccccc1,geom_drugs,True,batch4,-4.626914024353027,0.2339634895324707,3.747753858566284,4.7369303703308105,2.1162643432617188,0.9574766755104064,0.8891026377677917,0.7457547783851624,0.4761904776096344,0.0,2.3620834350585938,0.0,0.0,3.730468034744263,0.0,0.0,0.4122435450553894,0.0,0.0,5.0,14.0,2.0,0.0,0.0,0.5077400803565979,-4.626914024353027
IHGRXBMSSFFTJL-UHFFFAOYSA-N,IHGRXBMSSFFTJL,CCOC(=O)c1c(C)[nH]c2cc(Br)c(O)cc12,geom_drugs,True,batch4,-6.514206886291504,0.3343590497970581,2.2368085384368896,3.471634149551392,2.5489954948425293,0.7830250859260559,1.0,0.9711086750030518,0.7647058963775635,2.0,1.8810211420059204,0.0,0.0207901801913976,1.4128416776657104,0.5848456621170044,0.0461992919445037,1.0,0.0,0.0,8.0,19.0,3.0,3.0,0.0289999991655349,0.1512021273374557,-6.514206886291504
IHJRGLJPMFWIJC-UHFFFAOYSA-N,IHJRGLJPMFWIJC,O=C(Nc1ccc(C(F)(F)F)cc1)c1ccccc1Br,geom_drugs,True,batch4,-5.787587642669678,0.2959884703159332,1.809171795845032,3.2151167392730717,2.836577892303467,0.8573189973831177,1.0,1.0,0.75,0.0,2.3095688819885254,0.0,0.000150590611156,6.937660217285156,0.2113963961601257,0.009899484924972,0.5971477031707764,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.2784878015518188,-5.787587642669678
IHTGWHZTCSJXTB-UHFFFAOYSA-O,IHTGWHZTCSJXTB,O=C(C[NH+]1CCCCCC1)N1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch4,-5.0877180099487305,0.2646413743495941,3.532245397567749,4.134891986846924,1.637219786643982,1.1623225212097168,1.0,1.0,0.4799999892711639,0.0,2.3117899894714355,0.0,0.0321418307721614,2.017960786819458,0.0,0.0911593958735466,1.0,0.0,0.0,9.0,23.0,3.0,1.0,0.0,0.1520510166883468,-5.0877180099487305
IHYXFEQUMJLZCS-UHFFFAOYSA-N,IHYXFEQUMJLZCS,Cc1c(C(=O)Nc2ccc(Br)cc2)cnn1C,geom_drugs,True,batch4,-5.528530120849609,0.3379843235015869,0.3761392831802368,1.3831666707992554,3.1590123176574707,0.792229413986206,1.0,1.0,0.9411764740943908,0.0,2.300626754760742,0.0,0.0,1.5800632238388062,0.4866123795509338,0.0,0.6545749306678772,0.0,0.0,2.0,19.0,4.0,1.0,0.0,0.2034643739461898,-5.528530120849609
IIAHUDXQGBQWKX-UHFFFAOYSA-N,IIAHUDXQGBQWKX,O=C(Nc1ccccc1)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-6.046584129333496,0.2629879713058471,3.886577844619751,4.700088977813721,2.564274787902832,0.829103946685791,0.8595577478408813,0.7721186280250549,0.550000011920929,2.0,1.9833087921142576,0.0,0.0128936469554901,2.6402297019958496,0.0,0.0278885867446661,0.7133517265319824,0.0,0.0,3.0,13.0,1.0,2.0,0.0,0.2708160579204559,-6.046584129333496
IIPMLJBBBLAPFA-UHFFFAOYSA-N,IIPMLJBBBLAPFA,COc1ccc(C2(C)CC(C)(C)Nc3ccccc32)cc1,geom_drugs,True,batch4,-4.938026428222656,0.2545562982559204,4.126522541046143,4.8373847007751465,1.8052784204483032,1.0125304460525513,1.0,0.9711086750030518,0.523809552192688,0.0,2.2627804279327397,0.0,0.0,7.481094837188721,0.3308628499507904,0.0,0.3223532140254974,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.1397694647312164,-4.938026428222656
IJDVDZUKMOBGCV-XFXZXTDPSA-N,IJDVDZUKMOBGCV,O=C1NC(=Nc2ccccc2)S/C1=C\c1cccs1,geom_drugs,True,batch4,-5.217824459075928,0.2727910280227661,3.9676084518432617,4.48822832107544,1.7551119327545166,0.8459354639053345,0.8825435638427734,0.6460495591163635,0.5263158082962036,0.0,2.106281518936157,0.0,0.0,6.544098854064941,0.148568108677864,0.0,0.7338224053382874,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.166675329208374,-5.217824459075928
IJHNSHDBIRRJRN-HNNXBMFYSA-N,IJHNSHDBIRRJRN,CN(C)CC[C@@H](c1ccccc1)c1ccccn1,geom_drugs,True,batch4,-4.895376205444336,0.2766086757183075,3.3783833980560303,4.455043792724609,2.139119863510132,0.8875985741615295,1.0,0.9711086750030518,0.6111111044883728,1.0,2.005939483642578,0.0,0.010630358941853,5.895253658294678,0.2231291383504867,0.1307071447372436,0.692310631275177,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.1376189738512039,-4.895376205444336
IJHNSHDBIRRJRN-UHFFFAOYSA-O,IJHNSHDBIRRJRN,C[NH+](C)CCC(c1ccccc1)c1ccccn1,geom_drugs,True,batch4,-4.954442977905273,0.2834919989109039,3.430666208267212,4.190036296844482,1.7951232194900513,0.8925591111183167,1.0,0.94516521692276,0.6111111044883728,1.0,1.860499143600464,0.0,0.0303080305457115,5.651496887207031,0.4092550277709961,0.1361656635999679,1.0,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1374857872724533,-4.954442977905273
IJLXJHPYXFJFGG-UHFFFAOYSA-N,IJLXJHPYXFJFGG,CCc1sc(NC(C)=O)nc1-c1ccccc1,geom_drugs,True,batch4,-5.664628505706787,0.2919941246509552,3.755642890930176,2.879860639572144,1.2040703296661377,0.8006594777107239,0.8810122013092041,0.8195165395736694,0.5882353186607361,1.0,1.82393741607666,0.0,0.0,6.710445404052734,0.5765416622161865,0.0,0.2348047196865081,0.0,0.0,1.0,15.0,1.0,1.0,0.0,0.1134439334273338,-5.664628505706787
IJMYHULESCDKQC-UHFFFAOYSA-N,IJMYHULESCDKQC,Cc1ccnc(NC(=O)c2ccc(Br)cc2)n1,geom_drugs,True,batch4,-4.990240573883057,0.3557661175727844,0.4336620271205902,2.1090755462646484,3.292142391204834,0.7693189978599548,1.0,0.9410965442657472,0.8823529481887817,0.0,2.223072290420532,0.0,0.0,2.882394552230835,0.0,0.0,0.4020657539367676,0.0,0.0,0.0,16.0,4.0,0.0,0.0,0.1370080113410949,-4.990240573883057
IJNNTWLTTFJSLW-UHFFFAOYSA-N,IJNNTWLTTFJSLW,CC1(C)CC(=O)C=C(Nc2cccc(O)c2)C1,geom_drugs,True,batch4,-6.711958408355713,0.3095181584358215,2.683013916015625,3.6101696491241455,1.919001817703247,0.8037276268005371,1.0,0.8932783007621765,0.7058823704719543,2.0,1.723568081855774,0.0,0.0,2.963840961456299,0.3577437698841095,0.0,0.4397045969963074,2.0,1.5776866674423218,5.0,16.0,2.0,2.0,0.0,0.1629927158355713,-6.711958408355713
IJQKKPJSAKNJRZ-SEYXRHQNSA-N,IJQKKPJSAKNJRZ,N#C/C(C(=O)Oc1ccccc1)=C1\C=CC=CN1,geom_drugs,True,batch4,-5.18333101272583,0.3670316934585571,0.4086844623088836,1.4298341274261477,3.142158508300781,0.7641863822937012,1.0,1.0,1.0,0.0,2.300065517425537,0.0,0.015921875834465,1.1254785060882568,0.8493004441261292,0.0466934517025947,1.0,0.0,0.0,5.0,18.0,4.0,2.0,0.0353333316743373,0.9985550045967102,-5.18333101272583
IJXWBKXSRPGRBD-UHFFFAOYSA-O,IJXWBKXSRPGRBD,CC(=O)c1c(C)c2c(n1CC[NH+](C)C)CCCC2,geom_drugs,True,batch4,-4.438359260559082,0.2432638853788375,4.710127353668213,4.754051685333252,0.6756823062896729,0.9257347583770752,0.885080873966217,0.8235852122306824,0.5,1.0,1.9735904932022093,0.0,0.02904206328094,5.699551582336426,0.5821642279624939,0.1384743452072143,1.0,1.0,0.405916154384613,7.0,17.0,1.0,2.0,0.0,0.1581291109323501,-4.438359260559082
IJZSERPYFFEIBD-UHFFFAOYSA-N,IJZSERPYFFEIBD,O=C(Cn1cccc1)NC1CCCc2ccccc21,geom_drugs,True,batch4,-5.593206405639648,0.2425564527511596,3.973397731781006,3.2206597328186035,0.9828538298606871,0.8793691992759705,0.829018235206604,0.6241747736930847,0.4736842215061188,0.0,2.29996395111084,0.0,0.0,2.148684501647949,0.596049427986145,0.0,0.6620969176292419,0.0,0.0,7.0,13.0,3.0,2.0,0.0,0.1242623776197433,-5.593206405639648
IKJBNYYKWPKOGV-UHFFFAOYSA-N,IKJBNYYKWPKOGV,Cc1ccc(C=NCc2ccncc2)c(O)c1,geom_drugs,True,batch4,-6.419711589813232,0.4027514159679413,2.829888820648194,3.445898056030273,1.883060932159424,0.771412193775177,1.0,0.8714034557342529,0.6470588445663452,1.0,1.7812209129333496,0.0,0.1303297579288482,3.84312891960144,0.0,0.1445277482271194,1.0,1.0,0.5590200424194336,3.0,17.0,2.0,1.0,0.0,0.257789671421051,-6.419711589813232
IKOCSGRSAAJWJI-UHFFFAOYSA-N,IKOCSGRSAAJWJI,Cc1cccc(C)c1N1CCN(c2c(C)cccc2C)CC1,geom_drugs,True,batch4,-6.181787490844727,0.2510354220867157,2.631555557250977,3.849517107009888,2.256863594055176,1.0866810083389282,1.0,1.0,0.6363636255264282,0.0,2.322771072387696,0.0,0.0,2.563631296157837,0.7798476219177246,0.0,0.3249104022979736,0.0,0.0,7.0,29.0,2.0,1.0,0.0,0.1100009009242057,-6.181787490844727
IKSGNXSKFBMJLS-UHFFFAOYSA-N,IKSGNXSKFBMJLS,CC1C(=O)CC(c2ccccc2)NC1c1ccccc1,geom_drugs,True,batch4,-5.708640098571777,0.2637747228145599,4.005220890045166,5.120119094848633,1.928982853889465,0.9333620071411132,1.0,1.0,0.550000011920929,1.0,1.7708574533462524,0.0,0.0152229201048612,5.637655258178711,0.0,0.1344900131225586,0.3101252019405365,0.0,0.0,4.0,21.0,1.0,0.0,0.0,0.1173796951770782,-5.708640098571777
ILMQCIQWYBOPLV-UHFFFAOYSA-N,ILMQCIQWYBOPLV,S=C(Nc1ccc(Br)cc1)NC1CCCCC1,geom_drugs,True,batch4,-5.239189147949219,0.2812942266464233,2.7845730781555176,4.312374114990234,2.5025346279144287,0.8802580833435059,0.9855217337608336,0.7230842709541321,0.6470588445663452,0.0,2.1223032474517822,0.0,0.0,4.327414989471436,0.2102773338556289,0.0,1.0,0.0,0.0,2.0,12.0,2.0,2.0,0.0,0.1570171266794204,-5.239189147949219
ILNVVIJGPYGPJG-UHFFFAOYSA-N,ILNVVIJGPYGPJG,N#Cc1ccc(C(=O)Nc2ccncc2)cc1,geom_drugs,True,batch4,-5.422138690948486,0.3961387574672699,0.735939621925354,1.4360475540161133,3.092250347137451,0.7188243865966797,1.0,1.0,0.9411764740943908,0.0,2.2788116931915283,0.0,0.0,2.239366054534912,0.0,0.0,0.8078339099884033,0.0,0.0,1.0,18.0,3.0,0.0,0.0722500011324882,0.1593078076839447,-5.422138690948486
ILRBNIWYTJOMCX-UHFFFAOYSA-N,ILRBNIWYTJOMCX,CCCc1nc2n[nH]c(N)c2c2c1CCCC2,geom_drugs,True,batch4,-4.30741548538208,0.2563830316066742,5.215564250946045,5.468523979187012,1.0463898181915283,0.7956702709197998,0.7238799929618835,0.7238799929618835,0.4117647111415863,1.0,1.895971655845642,0.0,0.0,8.12849235534668,0.3977304399013519,0.0,0.425479531288147,0.0,0.0,3.0,15.0,0.0,1.0,0.0,0.1535896956920623,-4.30741548538208
ILRZDTPFHHAMMM-UHFFFAOYSA-N,ILRZDTPFHHAMMM,COC(=O)c1sccc1NC(=O)c1ccccc1,geom_drugs,True,batch4,-4.304936408996582,0.2890886664390564,4.232769012451172,5.502031326293945,2.4763078689575195,0.7959282994270325,0.8153408765792847,0.6719930768013,0.5,0.0,2.1088461875915527,0.0,7.119300425983965e-05,8.01303482055664,0.0,0.0466238521039485,0.1239902377128601,0.0,0.0,2.0,13.0,2.0,0.0,0.0,0.1716727316379547,-4.304936408996582
ILSAONGGBDPOMC-UHFFFAOYSA-N,ILSAONGGBDPOMC,Nn1cnc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,geom_drugs,True,batch4,-4.064249515533447,0.2015745341777801,5.201864242553711,4.155150890350342,0.7274202704429626,0.9408171772956848,0.7457547783851624,0.7457547783851624,0.380952388048172,0.0,2.297647714614868,0.0,0.0,6.276829719543457,0.6095773577690125,0.0,0.2380990087985992,0.0,0.0,4.0,14.0,0.0,0.0,0.0,0.1353344917297363,-4.064249515533447
ILXYTNOIJYJRNH-UHFFFAOYSA-N,ILXYTNOIJYJRNH,O=C(CSc1ccccc1)NCc1ccccc1,geom_drugs,True,batch4,-5.640828609466553,0.2853209674358368,1.8778880834579468,3.0951662063598637,2.914236068725586,0.8584659695625305,1.0,0.9232904314994812,0.6666666865348816,1.0,2.0296173095703125,0.0,0.0,2.951821804046631,0.5834951996803284,0.0,0.8402077555656433,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1915134638547897,-5.640828609466553
IMQFKJAIUBQTNX-UHFFFAOYSA-N,IMQFKJAIUBQTNX,Cc1cccc(OCc2nc(C)cc(=O)[nH]2)c1,geom_drugs,True,batch4,-6.194046974182129,0.3483743667602539,2.4976956844329834,2.361125469207764,2.746245622634888,0.7660501599311829,1.0,0.8973469734191895,0.7058823704719543,1.0,1.83863377571106,0.0,0.0,5.5952019691467285,0.3103461265563965,0.0,0.4233862161636352,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1807813942432403,-6.194046974182129
IMSSROKUHAOUJS-MJCUULBUSA-N,IMSSROKUHAOUJS,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,geom_drugs,True,batch4,-5.620625019073486,0.2506954371929168,2.3857574462890625,3.583512306213379,2.1974947452545166,1.1047455072402954,1.0,1.0,0.695652186870575,0.0,2.242428064346313,0.0,0.0,8.117900848388672,0.0342732518911361,0.0,0.2442837506532669,0.0,0.0,9.0,32.0,1.0,1.0,0.0,0.1621591597795486,-5.620625019073486
IMSTVEXGLICUCU-UHFFFAOYSA-O,IMSTVEXGLICUCU,Cc1ccn2c([NH2+]C3CCCC3)c(-c3cccs3)nc2c1,geom_drugs,True,batch4,-5.571365833282471,0.2464659810066223,3.14003586769104,4.178867816925049,2.0433685779571533,0.9929749369621276,1.0,0.8454599976539612,0.5714285969734192,1.0,1.856157660484314,0.0,0.0,4.440383434295654,0.0,0.0,0.1898118704557418,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.1105823963880539,-5.571365833282471
INDHBOLSKUAZOG-UHFFFAOYSA-N,INDHBOLSKUAZOG,CCOC(=O)NNc1cc(C(F)(F)F)ccn1,geom_drugs,True,batch4,-4.817523002624512,0.3578478395938873,3.6149959564208975,4.221643447875977,1.8780473470687864,0.7107383608818054,0.8467174172401428,0.4985260963439941,0.5882353186607361,1.0,1.873124122619629,0.0,0.0086120953783392,4.623058795928955,0.2741351425647735,0.028576623648405,0.9891980886459352,0.0,0.0,3.0,10.0,5.0,1.0,0.054166667163372,0.1745376735925674,-4.817523002624512
INHHDECYXVWPQT-UHFFFAOYSA-N,INHHDECYXVWPQT,Cc1ccc(C)c(Cc2c(C)nc(C)[nH]c2=O)c1,geom_drugs,True,batch4,-7.162417411804199,0.2873045206069946,0.7351316213607788,1.4676841497421265,3.0113167762756348,0.8547096848487854,1.0,1.0,0.9444444179534912,1.0,1.7767759561538696,0.0,0.0,2.0921664237976074,0.4901588559150696,0.0,0.8937292098999023,0.0,0.0,8.0,27.0,3.0,1.0,0.0,0.2323035448789596,-7.162417411804199
INHLZZBBRVWNPB-UHFFFAOYSA-N,INHLZZBBRVWNPB,CC(C)(C)CC(C)(C)NC(=O)c1ccccc1,geom_drugs,True,batch4,-5.187932014465332,0.2794326543807983,1.202368140220642,1.423236608505249,3.0415968894958496,0.8936487436294556,1.0,1.0,0.8235294222831726,0.0,2.2660865783691406,0.0,0.0,1.8098684549331665,0.5617280602455139,0.0,0.6016706228256226,0.0,0.0,8.0,31.0,2.0,1.0,0.0,0.1646595597267151,-5.187932014465332
INJKOAVJNCZLQI-UHFFFAOYSA-N,INJKOAVJNCZLQI,O=S1(=O)CC2SC(=S)N(Cc3ccccc3)C2C1,geom_drugs,True,batch4,-5.06614351272583,0.2805332243442535,4.236650943756104,4.663666725158691,1.847858190536499,0.8613046407699585,0.946696639060974,0.7976417541503906,0.5555555820465088,0.0,2.2838597297668457,0.0,0.0,7.922663688659668,0.196163073182106,0.0,0.5502324104309082,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.2969350516796112,-5.06614351272583
INWLQCZOYSRPNW-CYBMUJFWSA-N,INWLQCZOYSRPNW,Cc1cccc(C)c1NC(=O)[C@H]1CCCCN1C,geom_drugs,True,batch4,-6.026205062866211,0.3438118398189544,1.555118441581726,1.2284605503082275,2.5040361881256104,0.8939641714096069,1.0,1.0,0.7777777910232544,0.0,2.181548833847046,0.0,0.1433337181806564,2.6701903343200684,0.8881451487541199,0.1537534296512603,1.0,1.0,0.4254698753356933,11.0,23.0,3.0,2.0,0.0,0.196590706706047,-6.026205062866211
INWLQCZOYSRPNW-UHFFFAOYSA-O,INWLQCZOYSRPNW,Cc1cccc(C)c1NC(=O)C1CCCC[NH+]1C,geom_drugs,True,batch4,-6.026205062866211,0.3390190303325653,1.555118441581726,1.2284605503082275,2.5040361881256104,0.9073261618614196,1.0,1.0,0.7777777910232544,0.0,2.181548833847046,0.0,0.1433337181806564,2.6701903343200684,0.8881451487541199,0.1537534296512603,1.0,1.0,0.4254698753356933,11.0,23.0,3.0,2.0,0.0,0.196590706706047,-6.026205062866211
IORKMUFUDJDTLF-UHFFFAOYSA-N,IORKMUFUDJDTLF,Cc1cc(C(=O)NC(C)C2CC2)c(Cl)cc1Cl,geom_drugs,True,batch4,-5.831119537353516,0.2992020547389984,0.5103472471237183,1.3868188858032229,3.043885469436645,0.8512114882469177,1.0,1.0,0.8823529481887817,0.0,2.298405170440674,0.0,0.0,2.0187788009643555,0.0,0.0,0.5917893052101135,0.0,0.0,2.0,22.0,2.0,1.0,0.0,0.194144532084465,-5.831119537353516
IOZQXKIDAGBIQL-UHFFFAOYSA-N,IOZQXKIDAGBIQL,O=C(CSc1ccccc1)NC1CCCCC1,geom_drugs,True,batch4,-5.493031978607178,0.2947708666324615,1.8898637294769287,3.5318074226379395,2.3689944744110107,0.8595268726348877,1.0,0.9711086750030518,0.7647058963775635,0.0,2.354554414749145,0.0,0.0,3.676010608673096,0.0,0.0,0.7098358869552612,0.0,0.0,3.0,19.0,2.0,0.0,0.0,0.1370811760425567,-5.493031978607178
IPDWHVNMRYFCAU-UHFFFAOYSA-N,IPDWHVNMRYFCAU,Cc1cccc(NCc2cc(Cl)ccc2O)n1,geom_drugs,True,batch4,-5.786923885345459,0.4059780538082123,1.883256793022156,1.7755000591278076,2.6756224632263184,0.7857204079627991,1.0,0.9711086750030518,0.7647058963775635,1.0,1.70877206325531,0.0,0.1623331010341644,3.250018835067749,0.0,0.1624346673488617,0.5396946668624878,1.0,0.8354865312576294,6.0,19.0,3.0,1.0,0.0,0.1288272887468338,-5.786923885345459
IPGTXKITVRJXEC-UHFFFAOYSA-N,IPGTXKITVRJXEC,CC(C)C1Nc2ccc(C(=O)O)cc2C2C=CCC21,geom_drugs,True,batch4,-4.594470500946045,0.2086008489131927,4.435376167297363,3.265310049057007,1.1616510152816772,0.8869103789329529,0.7059800624847412,0.59416264295578,0.4736842215061188,0.0,2.2166061401367188,0.0,0.0,4.697793006896973,0.7685054540634155,0.0,0.793479859828949,0.0,0.0,6.0,10.0,2.0,3.0,0.0,0.1166424974799156,-4.594470500946045
IPPDSHNCGAYDJL-UHFFFAOYSA-N,IPPDSHNCGAYDJL,Cc1cccc(C)c1NC(=O)N1CC(C)OC(C)C1,geom_drugs,True,batch4,-5.977792263031006,0.2756578922271728,1.7985100746154783,3.269577980041504,2.814494371414185,0.929691731929779,1.0,1.0,0.7368420958518982,0.0,2.213429927825928,0.0,0.0173178426921367,3.707696676254273,0.0,0.0369410514831543,0.2716540694236755,0.0,0.0,6.0,23.0,3.0,1.0,0.0,0.1625243425369262,-5.977792263031006
IPRVEXLJEPGCPC-UHFFFAOYSA-N,IPRVEXLJEPGCPC,CCC1CCCCN1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch4,-5.25535249710083,0.3081185817718506,1.485115885734558,2.7180423736572266,3.0767529010772705,0.8526451587677002,1.0,1.0,0.8333333134651184,0.0,2.15162205696106,0.0,0.0215556696057319,3.055605888366699,0.0,0.0433366410434246,0.7139327526092529,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1544403582811355,-5.25535249710083
IPSWVQZNJAEOMA-MHWRWJLKSA-N,IPSWVQZNJAEOMA,C/C(=N\Nc1ccc(Cl)cc1)c1ccncc1,geom_drugs,True,batch4,-5.332001686096191,0.3447819650173187,1.7590291500091553,3.0741093158721924,2.1267666816711426,0.7833118438720703,1.0,1.0,0.8235294222831726,0.0,2.367582321166992,0.0,0.0,3.095102310180664,0.5829015374183655,0.0,1.0,0.0,0.0,7.0,20.0,3.0,0.0,0.0,0.1831082850694656,-5.332001686096191
IPXNUUZMZKXWFB-UHFFFAOYSA-N,IPXNUUZMZKXWFB,O=C(Nc1cc2c(cc1Br)OCCO2)c1cccs1,geom_drugs,True,batch4,-5.338522911071777,0.2902806401252746,3.3315210342407227,4.330501556396484,2.364575862884521,0.8492616415023804,1.0,0.8487329483032227,0.6842105388641357,1.0,1.984691143035889,0.0,0.0,5.688331604003906,0.2513509094715118,0.0,0.6894291043281555,0.0,0.0,3.0,15.0,4.0,3.0,0.0,0.1704806834459304,-5.338522911071777
IQDLJPXMBFQARP-UHFFFAOYSA-N,IQDLJPXMBFQARP,CCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21,geom_drugs,True,batch4,-4.596736907958984,0.288836121559143,4.050682544708252,4.326768398284912,1.2774807214736938,0.8260645270347595,0.9383791089057922,0.7279486656188965,0.529411792755127,1.0,1.9950857162475584,0.0,0.0,5.448086738586426,0.3554183542728424,0.0,0.6822155714035034,0.0,0.0,7.0,17.0,3.0,0.0,0.0,0.1562880575656891,-4.596736907958984
IQGOWYFXCFHXNR-UHFFFAOYSA-N,IQGOWYFXCFHXNR,O=C(Nc1cc(Cl)c(O)c(Cl)c1)C1CCCO1,geom_drugs,True,batch4,-4.784922122955322,0.3423287570476532,3.095811605453491,4.0302605628967285,1.9061484336853027,0.7854910492897034,0.9968982934951782,0.7976417541503906,0.6470588445663452,0.0,2.185372829437256,0.0,0.0,8.829156875610352,0.0,0.0,0.315079927444458,0.0,0.0,7.0,16.0,3.0,2.0,0.0,0.1290609240531921,-4.784922122955322
IQUZNPSLIKHYMV-UHFFFAOYSA-N,IQUZNPSLIKHYMV,Cc1cc2ccccc2n1CCNC(=O)C(C)C,geom_drugs,True,batch4,-6.087934494018555,0.2753899395465851,2.649387121200561,2.4046905040740967,2.6341822147369385,0.8791684508323669,1.0,1.0,0.7222222089767456,1.0,1.9604722261428835,0.0,0.0,5.136340618133545,0.465798556804657,0.0,0.2732751965522766,0.0,0.0,9.0,20.0,2.0,2.0,0.0,0.1989248543977737,-6.087934494018555
IQXQZEYNEDCXDV-UHFFFAOYSA-N,IQXQZEYNEDCXDV,O=C1CCCC2=C1C(c1ccncc1)Nc1ccccc1N2,geom_drugs,True,batch4,-5.583674430847168,0.255305677652359,3.899990320205689,2.922251462936402,1.4319827556610107,0.9572186470031738,1.0,0.8454599976539612,0.5454545617103577,1.0,1.7300083637237549,0.0,0.0079329907894134,6.719809532165527,0.886965274810791,0.1756151616573333,0.2781476676464081,1.0,0.2576671242713928,9.0,16.0,3.0,3.0,0.0,0.1596646904945373,-5.583674430847168
IQZPEFTWPLGMGB-UHFFFAOYSA-N,IQZPEFTWPLGMGB,c1ccc(CSC2=NNC(c3ccccn3)S2)cc1,geom_drugs,True,batch4,-5.277862071990967,0.2725660502910614,2.347885847091675,3.4382519721984863,1.9965111017227173,0.8857921361923218,1.0,0.94516521692276,0.7368420958518982,1.0,2.000901699066162,0.0,0.0,3.8052725791931152,0.488490879535675,0.0,1.0,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.2192434221506118,-5.277862071990967
IQZQDGIWGKOBJY-UHFFFAOYSA-N,IQZQDGIWGKOBJY,COc1ccc(CNC(=O)c2cccs2)cc1,geom_drugs,True,batch4,-5.6633076667785645,0.3409561514854431,1.9909721612930296,3.35626220703125,2.3366506099700928,0.7883010506629944,1.0,0.9670400023460388,0.8235294222831726,0.0,2.323089838027954,0.0,0.0,2.750523805618286,0.0,0.0,0.634762704372406,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1532844007015228,-5.6633076667785645
IRBOKGATWGEYCX-UHFFFAOYSA-N,IRBOKGATWGEYCX,CCC(C(=O)Nc1cccnc1)c1ccccc1,geom_drugs,True,batch4,-6.335809707641602,0.3078451454639435,1.2072468996047974,1.3660173416137695,3.2953104972839355,0.8362724184989929,1.0,1.0,0.8333333134651184,0.0,2.150334358215332,0.0,0.0,1.5075218677520752,0.5913822054862976,0.0,0.8288032412528992,1.0,0.8365204930305481,9.0,25.0,2.0,1.0,0.0,0.3628910779953003,-6.335809707641602
IRDKMDXASZJVNI-UHFFFAOYSA-N,IRDKMDXASZJVNI,CC(=O)Nc1ccccc1OCc1ccccc1,geom_drugs,True,batch4,-5.596107006072998,0.3080591559410095,2.283333539962769,3.385351657867432,2.413801431655884,0.8202437162399292,1.0,1.0,0.8333333134651184,1.0,1.915859818458557,0.0,0.0,6.112734794616699,0.3555716872215271,0.0,0.560329020023346,0.0,0.0,3.0,22.0,2.0,2.0,0.0,0.1650314629077911,-5.596107006072998
IRDUHPSVEBCHJM-GHRIWEEISA-N,IRDUHPSVEBCHJM,N/N=C(\c1ccccc1)c1cc(Br)ccc1N,geom_drugs,True,batch4,-4.980392456054688,0.2634526193141937,4.288575649261475,3.196275234222412,1.811572313308716,0.7941218614578247,0.7075452208518982,0.6460495591163635,0.4705882370471954,0.0,2.189050912857056,0.0,0.0,3.786041021347046,0.7449951171875,0.0,0.9349161982536316,0.0,0.0,6.0,11.0,1.0,2.0,0.0244444441050291,0.1817307025194168,-4.980392456054688
IRTGKTQKAKFVCV-UHFFFAOYSA-N,IRTGKTQKAKFVCV,Oc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,geom_drugs,True,batch4,-4.97976016998291,0.3010723292827606,3.3340957164764404,4.489249706268311,2.7297050952911377,0.7942652106285095,0.9384523034095764,0.6201061010360718,0.6111111044883728,2.0,1.941162109375,0.0,0.0,3.136802673339844,0.5961410999298096,0.0,0.3018410205841064,1.0,0.2442782521247863,3.0,11.0,3.0,2.0,0.0,0.2690003216266632,-4.97976016998291
ISDVMULICLJJBN-UHFFFAOYSA-N,ISDVMULICLJJBN,O=S1(=O)N=C2CCCN2C(c2ccc(Cl)cc2)N1,geom_drugs,True,batch4,-5.3179450035095215,0.3149349093437195,3.304201602935791,4.357052803039551,2.145050287246704,0.8090322613716125,0.9563053250312804,0.8333140015602112,0.6111111044883728,0.0,2.459528923034668,0.0,0.0002597242419142,8.071250915527344,0.010829834267497,0.1958370506763458,0.1697575449943542,0.0,0.0,3.0,14.0,2.0,1.0,0.0118000004440546,0.1419101059436798,-5.3179450035095215
ISEKSXKHQRZFJA-UHFFFAOYSA-N,ISEKSXKHQRZFJA,O=C1NC2=C(C(=O)c3ccccc32)C(c2ccccc2)N1,geom_drugs,True,batch4,-5.168103694915772,0.2435871958732605,4.95363712310791,4.399917602539063,1.654632568359375,0.8632258176803589,0.8291252255439758,0.7676295638084412,0.4761904776096344,1.0,1.8202815055847168,0.0,0.0075956927612423,5.816583156585693,0.5215098261833191,0.042064681649208,0.2750086784362793,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.1575113236904144,-5.168103694915772
ISPACVVZRNDVLR-UHFFFAOYSA-N,ISPACVVZRNDVLR,CN1CCC2(CC1)CC(NC=O)c1ccccc1O2,geom_drugs,True,batch4,-5.839302062988281,0.3350251913070678,1.3721755743026731,1.1734237670898438,2.8614821434021,0.892329752445221,1.0,1.0,0.8947368264198303,0.0,2.299444437026977,0.0,0.1224058791995048,3.5804266929626465,0.0856385752558708,0.1269157528877258,0.1186254769563674,1.0,0.8040168881416321,16.0,29.0,4.0,3.0,0.0,0.1988981217145919,-5.839302062988281
ITLUALADFBZOPF-GHRIWEEISA-N,ITLUALADFBZOPF,Cc1[nH]nc2c1/C(=N/O)CC(c1ccccc1)C2,geom_drugs,True,batch4,-5.556788921356201,0.335710197687149,3.6042685508728023,3.601860284805298,1.1216765642166138,0.8070824146270752,1.0,1.0,0.7222222089767456,0.0,2.1189000606536865,0.0,0.0190899930894374,5.884510040283203,0.3022966980934143,0.1156782507896423,1.0,0.0,0.0,4.0,20.0,1.0,1.0,0.0052916668355464,0.1494869589805603,-5.556788921356201
ITPMSHNRTCOEDL-UHFFFAOYSA-N,ITPMSHNRTCOEDL,COc1ccc(Cl)cc1NC(=S)N1CCOCC1,geom_drugs,True,batch4,-4.698155403137207,0.2178201824426651,4.611429691314697,3.890565872192383,2.555736541748047,0.8691326379776001,0.7513079643249512,0.6079601049423218,0.5,1.0,1.9290883541107176,0.0,0.0,4.967488765716553,0.5466020703315735,0.0,0.2782051861286163,0.0,0.0,1.0,10.0,2.0,3.0,0.0,0.1546574234962463,-4.698155403137207
ITWNYYGBHNCFGS-UHFFFAOYSA-N,ITWNYYGBHNCFGS,CC(=O)c1sc(Nc2cccc(C)c2)nc1C,geom_drugs,True,batch4,-5.951480388641357,0.3309901058673858,2.7147467136383057,3.804173231124878,2.285529375076294,0.8016917705535889,1.0,0.7716982960700989,0.7058823704719543,0.0,2.10573959350586,0.0,0.0,3.4534473419189453,0.0,0.0,0.5513801574707031,0.0,0.0,5.0,14.0,3.0,0.0,0.0,0.1491555273532867,-5.951480388641357
IUKPEFZJTMBDAF-UHFFFAOYSA-N,IUKPEFZJTMBDAF,CP(=O)(Nc1ccccc1)Oc1ccc(F)cc1,geom_drugs,True,batch4,-5.712226390838623,0.3164148330688476,0.5826312303543091,2.096738338470459,3.2308907508850098,0.8175197243690491,1.0,1.0,0.8333333134651184,1.0,2.008947372436523,0.0,0.0145067693665623,2.757195234298706,0.0,0.0304711889475584,0.2084653228521347,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.2874862253665924,-5.712226390838623
IULCOBQYDHLXTF-UHFFFAOYSA-N,IULCOBQYDHLXTF,Cc1ccccc1C(=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch4,-5.495643615722656,0.3050917983055115,2.846088409423828,3.8118836879730233,2.433399438858032,0.815369188785553,0.9749765992164612,0.7198113203048706,0.6315789222717285,1.0,1.9931265115737915,0.0,0.0,4.893778800964356,0.2070209085941314,0.0,0.4163156449794769,0.0,0.0,4.0,13.0,4.0,3.0,0.0,0.1523003578186035,-5.495643615722656
IUMMHAKYCBGADK-UHFFFAOYSA-N,IUMMHAKYCBGADK,CCC(NC(=O)C1CCCO1)c1ccccc1,geom_drugs,True,batch4,-5.450920581817627,0.3129714429378509,3.298269271850586,4.375460147857666,2.31752610206604,0.8280429840087891,1.0,0.9970521926879884,0.7058823704719543,0.0,2.191779375076294,0.0,0.0,5.028584003448486,0.251837283372879,0.0,0.1044239699840545,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1954957693815231,-5.450920581817627
IUQFASBFPJNXNL-UHFFFAOYSA-N,IUQFASBFPJNXNL,c1ccc2c(CNC3CCCCCC3)c[nH]c2c1,geom_drugs,True,batch4,-5.88833475112915,0.3431615233421325,1.8417346477508545,3.169627904891968,2.966192483901977,0.8874838948249817,1.0,1.0,0.7777777910232544,0.0,2.249356985092163,0.0,0.1361996680498123,2.783254623413086,0.6849051713943481,0.1422435939311981,1.0,0.0,0.0,4.0,23.0,2.0,2.0,0.0,0.1503842324018478,-5.88833475112915
IVDIDHIMBGGTNA-UHFFFAOYSA-N,IVDIDHIMBGGTNA,COc1ccc2c(c1)CCN1C2CCN2C(=O)CCC21,geom_drugs,True,batch4,-6.511199474334717,0.2865037620067596,2.08998441696167,3.45570707321167,2.7199652194976807,0.9117993116378784,1.0,1.0,0.800000011920929,0.0,2.237633228302002,0.0,0.0298852678388357,4.903597831726074,0.0,0.1234793663024902,0.5501496195793152,0.0,0.0,8.0,27.0,3.0,2.0,0.0,0.1327431946992874,-6.511199474334717
IVPFPQXQQLRYFS-UHFFFAOYSA-N,IVPFPQXQQLRYFS,COc1cccc(C(=O)Nc2ccc(F)c(F)c2F)c1,geom_drugs,True,batch4,-5.704277038574219,0.3207614421844482,1.3868000507354736,2.808714866638184,2.6727614402771,0.8162294030189514,1.0,1.0,0.8500000238418579,0.0,2.18264389038086,0.0,0.0,3.607534646987915,0.2945714294910431,0.0,0.7177606225013733,0.0,0.0,1.0,18.0,2.0,2.0,0.0,0.1860297471284866,-5.704277038574219
IVQFDKONCZDYQJ-UHFFFAOYSA-N,IVQFDKONCZDYQJ,Cc1ccc(NC(=O)Nc2cccc(F)c2)nc1,geom_drugs,True,batch4,-5.315185546875,0.3615123927593231,2.9537882804870605,3.692528009414673,1.9205001592636108,0.7723297476768494,1.0,0.7716982960700989,0.6666666865348816,1.0,1.9075210094451904,0.0,0.0403033159673213,3.759252548217773,0.3796362578868866,0.0435811430215835,0.699559211730957,0.0,0.0,6.0,15.0,4.0,1.0,0.0,0.1681422293186187,-5.315185546875
IVVPXPMIOXBGHM-UHFFFAOYSA-N,IVVPXPMIOXBGHM,O=C(Nc1cccnc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch4,-5.701959133148193,0.3722129166126251,3.5209832191467285,3.867201328277588,1.7317272424697876,0.7411326169967651,0.9749765992164612,0.7198113203048706,0.6666666865348816,0.0,2.138779401779175,0.0,0.0,4.601551532745361,0.3073599636554718,0.0,0.6498087644577026,0.0,0.0,3.0,13.0,4.0,3.0,0.006000000052154,0.1513508260250091,-5.701959133148193
IVXAOIULAWZCPH-UHFFFAOYSA-N,IVXAOIULAWZCPH,CC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,geom_drugs,True,batch4,-4.414901256561279,0.2449665516614914,4.594712257385254,5.058330535888672,1.3323918581008911,0.9163010716438292,0.8931713104248047,0.7498234510421753,0.4736842215061188,0.0,2.2692713737487797,0.0,4.987711872672662e-05,8.658608436584473,0.0634102821350097,0.1714097410440445,0.0787202045321464,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.1071703284978866,-4.414901256561279
IVZOSCLDRXLTLK-UHFFFAOYSA-N,IVZOSCLDRXLTLK,Nc1c2c(nc3ccccc13)N(C1CCCCC1)CC2,geom_drugs,True,batch4,-6.78126335144043,0.2921027541160583,3.1109578609466557,2.50980281829834,2.536104202270508,0.9290035963058472,1.0,1.0,0.6499999761581421,0.0,2.118002653121948,0.0,0.0534600093960762,4.3234171867370605,0.2043078988790512,0.1465838402509689,0.551596462726593,0.0,0.0,8.0,26.0,2.0,1.0,0.0,0.2927646934986114,-6.78126335144043
IWBGOPQIZMLDEE-UHFFFAOYSA-N,IWBGOPQIZMLDEE,Cc1cc2oc(=O)cc(CN3CCCCC3C)c2cc1Cl,geom_drugs,True,batch4,-5.303884506225586,0.2518877685070038,3.89568305015564,4.14900541305542,1.0255650281906128,1.0029534101486206,1.0,0.9808375239372252,0.5714285969734192,1.0,2.0775251388549805,0.0,0.0143731869757175,5.719406604766846,0.3075979650020599,0.0702609866857528,0.8335442543029785,0.0,0.0,6.0,16.0,1.0,2.0,0.0,0.1769439131021499,-5.303884506225586
IWGJQRQQHCCDEN-UHFFFAOYSA-N,IWGJQRQQHCCDEN,CC(NC(=O)Nc1cccnc1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch4,-6.052003860473633,0.3365684747695923,2.085928440093994,1.731468677520752,3.023753881454468,0.7887598276138306,1.0,0.824425995349884,0.75,1.0,2.037606954574585,0.0,0.0132473651319742,1.772785782814026,0.0373736359179019,0.022043852135539,1.0,1.0,0.9425787925720216,7.0,14.0,3.0,2.0,0.0,0.1414587646722793,-6.052003860473633
IWIVGGIPEUXHQL-UHFFFAOYSA-N,IWIVGGIPEUXHQL,CC(C)(C)NC(=O)c1ccnc(C(C)(C)C)c1,geom_drugs,True,batch4,-5.098031997680664,0.2862278819084167,2.283602237701416,3.621744394302368,2.151434898376465,0.8772760033607483,1.0,1.0,0.7647058963775635,0.0,2.3132450580596924,0.0,0.0,2.906982421875,0.0,0.0,0.1277419179677963,0.0,0.0,10.0,22.0,3.0,1.0,0.0,0.1191472336649894,-5.098031997680664
IWJPJJGWCQBIIU-UHFFFAOYSA-N,IWJPJJGWCQBIIU,O=C1NC(c2ccccc2)(C(F)(F)F)SC2=CCCCCN12,geom_drugs,True,batch4,-3.923747301101685,0.1772234737873077,5.209569931030273,4.316020488739014,0.2882904410362243,0.9566451907157898,0.6460495591163635,0.6460495591163635,0.3181818127632141,0.0,2.2840421199798584,0.0,0.0085955439135432,5.337106704711914,0.4851971566677093,0.02692486718297,0.0624091513454914,0.0,0.0,2.0,12.0,0.0,1.0,0.0,0.160994216799736,-3.923747301101685
IWPMIALPBTYRGF-UHFFFAOYSA-N,IWPMIALPBTYRGF,Cc1nc(NC(=S)Nc2ccccc2)sc1C,geom_drugs,True,batch4,-5.2970147132873535,0.3208199441432953,2.934968948364258,3.8855488300323486,2.5672128200531006,0.8161433935165405,1.0,0.598231315612793,0.6470588445663452,0.0,2.1104369163513184,0.0,0.0,2.216802835464477,0.0,0.0,0.7934587001800537,0.0,0.0,4.0,12.0,3.0,2.0,0.0,0.2093844413757324,-5.2970147132873535
IWSBLQPUEGVOKH-UHFFFAOYSA-O,IWSBLQPUEGVOKH,CC1CCc2ccccc2[NH+]1C(N)=Nc1ccccc1,geom_drugs,True,batch4,-4.615653038024902,0.2715497612953186,3.4093711376190186,3.681662797927856,1.369084715843201,0.9360573291778564,1.0,0.8454599976539612,0.6000000238418579,0.0,2.348881483078003,0.0,0.0117567358538508,4.075611114501953,0.2797964811325073,0.0284812860190868,0.2597829103469848,0.0,0.0,6.0,16.0,3.0,0.0,0.0,0.1444825679063797,-4.615653038024902
IWSXPVHJUKMGTP-UHFFFAOYSA-N,IWSXPVHJUKMGTP,CCC(=O)NC(C)c1nc2ccccc2n1C,geom_drugs,True,batch4,-6.119747161865234,0.3198694884777069,2.867859125137329,4.279793739318848,2.663738250732422,0.8032401204109192,1.0,0.9711086750030518,0.7647058963775635,1.0,1.9734978675842283,0.0,0.0,7.188645362854004,0.0291870087385177,0.0,0.2329826802015304,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1096597537398338,-6.119747161865234
IWVCEMRFDGIEMT-UHFFFAOYSA-N,IWVCEMRFDGIEMT,COc1ccc(C(=S)Nc2ccc(C)cc2)cc1,geom_drugs,True,batch4,-5.097628116607666,0.2763274908065796,3.611016511917114,4.383514404296875,2.0241944789886475,0.8560000061988831,0.9588425755500792,0.8714034557342529,0.5555555820465088,1.0,1.9772703647613523,0.0,0.0,3.886764049530029,0.5044693350791931,0.0,1.0,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.1775268912315368,-5.097628116607666
IWXNOWWKLQQBTR-UHFFFAOYSA-N,IWXNOWWKLQQBTR,N#Cc1cccc(C#N)c1NCC1CCCO1,geom_drugs,True,batch4,-5.469718933105469,0.3460857272148132,2.6216890811920166,2.1165032386779785,1.991083025932312,0.7689175605773926,1.0,0.9711086750030518,0.7647058963775635,1.0,1.9806444644927976,0.0,0.0,3.716131448745728,0.2757154107093811,0.0,0.2436918318271637,1.0,0.3766868114471435,5.0,19.0,3.0,2.0,0.1105000004172325,0.2212721556425094,-5.469718933105469
IWZFGZSUNIDJDG-UHFFFAOYSA-N,IWZFGZSUNIDJDG,O=C(NNc1cccc(Cl)n1)c1c(F)cccc1F,geom_drugs,True,batch4,-7.1623215675354,0.3322033286094665,1.9091949462890625,1.474318027496338,2.396236658096313,0.7866666913032532,1.0,0.8689712882041931,0.7894737124443054,1.0,1.830379843711853,0.0,0.0,1.6136977672576904,0.4847650527954101,0.0,1.0,1.0,0.2385858446359634,8.0,14.0,4.0,0.0,0.0,0.1672772020101547,-7.1623215675354
IXKUYQKVBJOMNT-UHFFFAOYSA-N,IXKUYQKVBJOMNT,CCOC(=O)Nc1sc(C)nc1-c1ccccc1,geom_drugs,True,batch4,-4.468439102172852,0.2514172494411468,4.121548652648926,3.976842641830444,0.6030988693237305,0.8330609202384949,0.7813069820404053,0.7198113203048706,0.5,1.0,2.0338385105133057,0.0,0.0139445820823311,5.390906810760498,0.5756561756134033,0.04629847407341,0.5712248086929321,0.0,0.0,8.0,13.0,1.0,1.0,0.0,0.1780498772859573,-4.468439102172852
IXNYIUDJUMNABT-UHFFFAOYSA-O,IXNYIUDJUMNABT,CCOc1ccc(CSC2=NCC[NH2+]2)cc1Cl,geom_drugs,True,batch4,-5.664255142211914,0.3262594640254974,1.640270113945007,3.1800365447998047,2.5058724880218506,0.8541362285614014,1.0,1.0,0.8235294222831726,0.0,2.258443832397461,0.0,0.0636604279279708,4.845369338989258,0.4045555293560028,0.1252576857805252,1.0,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1518943905830383,-5.664255142211914
IXOVSGOKJAQICE-UHFFFAOYSA-N,IXOVSGOKJAQICE,Cc1ccc(C=Nc2ccccc2C(N)=O)o1,geom_drugs,True,batch4,-5.543422698974609,0.3512105345726013,3.072972059249878,4.2328314781188965,2.273372173309326,0.7472114562988281,0.9505982398986816,0.7457547783851624,0.6470588445663452,1.0,1.809176087379456,0.0,0.0,5.41756534576416,0.3214495182037353,0.0,0.3081923723220825,0.0,0.0,5.0,14.0,3.0,2.0,0.1073750033974647,0.1313855051994323,-5.543422698974609
IXPVVOPDXTXQOP-UHFFFAOYSA-O,IXPVVOPDXTXQOP,CC1(C)CC(=O)C=C([NH2+]c2ccccc2C#N)C1,geom_drugs,True,batch4,-5.720855236053467,0.3001051545143127,3.329063653945923,3.623636245727539,1.5710561275482178,0.8495770692825317,1.0,0.949233889579773,0.6111111044883728,0.0,2.163004875183105,0.0,0.0,1.412714958190918,0.8676515221595764,0.0,1.0,1.0,0.3848378360271454,12.0,19.0,2.0,2.0,0.0,0.1638959050178527,-5.720855236053467
IXTPJKCIPOZENB-UHFFFAOYSA-N,IXTPJKCIPOZENB,O=C(Nc1ccccc1F)C1COc2ccccc2O1,geom_drugs,True,batch4,-5.946212768554688,0.3020420670509338,2.891106605529785,3.84141993522644,2.3479015827178955,0.8295053839683533,1.0,0.8454599976539612,0.6499999761581421,1.0,2.088250160217285,0.0,0.0,4.4141716957092285,0.2225980460643768,0.0,0.4120790958404541,0.0,0.0,3.0,16.0,4.0,3.0,0.0,0.1597276180982589,-5.946212768554688
IXUYDCUEVSCTTL-UHFFFAOYSA-N,IXUYDCUEVSCTTL,CC1SCC(NC(=O)c2ccc(Cl)cc2)CS1,geom_drugs,True,batch4,-5.453975677490234,0.293147325515747,0.5839346647262573,2.1090028285980225,3.023463487625122,0.8627097010612488,1.0,1.0,0.8235294222831726,0.0,2.4756898880004883,0.0,0.0,1.8622790575027464,0.0,0.0,0.6659408211708069,0.0,0.0,2.0,21.0,2.0,0.0,0.0,0.1239164769649505,-5.453975677490234
IXWDIISJEVEBJI-UHFFFAOYSA-N,IXWDIISJEVEBJI,COC(=O)c1sccc1NC(=O)c1ccco1,geom_drugs,True,batch4,-3.984792947769165,0.3790864646434784,3.2698941230773926,3.756516218185425,1.5926251411437988,0.7301505208015442,0.9490330815315248,0.6938678622245789,0.7058823704719543,0.0,2.284253597259521,0.0,0.0101471114903688,5.673677444458008,0.3146072328090668,0.0468503944575786,0.6768028736114502,0.0,0.0,2.0,11.0,4.0,2.0,0.1138666644692421,0.1511299908161163,-3.984792947769165
IXWDUZLHWJKVPX-UHFFFAOYSA-N,IXWDUZLHWJKVPX,C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,geom_drugs,True,batch4,-5.264437198638916,0.2412360310554504,2.7850117683410645,2.060744285583496,2.033996343612671,1.0784229040145874,1.0,1.0,0.6000000238418579,1.0,2.092860460281372,0.0,0.0,2.3759260177612305,0.0,0.0,0.6650642156600952,0.0,0.0,7.0,30.0,2.0,1.0,0.0,0.2068494260311126,-5.264437198638916
IYDVUEXVHZVYCI-UHFFFAOYSA-N,IYDVUEXVHZVYCI,Cc1ccc(NC(=S)NCc2ccccc2Cl)c(C)c1,geom_drugs,True,batch4,-5.786713600158691,0.2581490278244018,1.6929683685302734,3.1664750576019287,2.33633041381836,0.9794982075691224,1.0,1.0,0.75,0.0,2.140204668045044,0.0,0.0,3.4194130897521973,0.0,0.0,0.8385913968086243,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1555544584989547,-5.786713600158691
IYDYYKZWKQOHNI-UHFFFAOYSA-N,IYDYYKZWKQOHNI,Clc1cccc(N=C(c2ccccc2)N2CCOCC2)c1,geom_drugs,True,batch4,-5.418515205383301,0.2425563335418701,4.033830165863037,3.34371566772461,1.5508112907409668,0.973648726940155,0.8688662052154541,0.7814270853996277,0.4761904776096344,1.0,1.9404603242874143,0.0,0.0585613772273063,3.831366539001465,0.279314786195755,0.1293961256742477,0.4512303173542022,0.0,0.0,8.0,13.0,1.0,0.0,0.0,0.1891926825046539,-5.418515205383301
IYGITHYKVPRPIP-UHFFFAOYSA-N,IYGITHYKVPRPIP,Cc1ccc(C2C=NN(c3ccccc3)C2=O)cc1,geom_drugs,True,batch4,-5.976534366607666,0.2962046861648559,3.1697285175323486,4.239104270935059,2.183692693710327,0.838996410369873,1.0,0.94516521692276,0.6842105388641357,1.0,1.9528865814208984,0.0,0.0,4.755309104919434,0.0,0.0,0.958679735660553,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.2509841322898865,-5.976534366607666
IYHMIMHTYZCMKJ-UHFFFAOYSA-N,IYHMIMHTYZCMKJ,CC12CC3(C)CC(C)(C1)CC(NC(=O)N1CCCC1)(C2)C3,geom_drugs,True,batch4,-5.102564811706543,0.2607116997241974,3.084543943405152,4.003566741943359,1.939921498298645,1.0627957582473757,1.0,1.0,0.6666666865348816,0.0,2.155280351638794,0.0,0.0199951287358999,2.6539220809936523,0.0,0.0430854819715023,0.3659904599189758,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.1270837038755417,-5.102564811706543
IYNGDVIOZCQSSI-UHFFFAOYSA-N,IYNGDVIOZCQSSI,CC1(C)Cc2c(c(N3CCCCC3)[nH]c(=S)c2C#N)CS1,geom_drugs,True,batch4,-4.218704700469971,0.2051577866077423,5.307407379150391,5.417331695556641,0.9877063632011414,1.0456486940383911,0.8509399890899658,0.7279486656188965,0.380952388048172,1.0,2.0909616947174072,0.0,0.0,3.0983097553253174,0.7569756507873535,0.0,1.0,0.0,0.0,3.0,16.0,2.0,2.0,0.0,0.1689681261777877,-4.218704700469971
IYRCUWHTWBZDJU-UHFFFAOYSA-N,IYRCUWHTWBZDJU,Cc1ccc(C(=O)NCCc2cccs2)cc1,geom_drugs,True,batch4,-5.045935153961182,0.3194805979728699,0.6465823650360107,2.235080003738404,3.013136386871338,0.8181218504905701,1.0,1.0,0.8235294222831726,0.0,2.379678010940552,0.0,0.0,2.632797956466675,0.0,0.0,0.6048166155815125,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.136776402592659,-5.045935153961182
IYXOSKPDLADODM-UHFFFAOYSA-N,IYXOSKPDLADODM,COC(=O)c1ccccc1NC(=O)N1CCCC1,geom_drugs,True,batch4,-4.1344170570373535,0.334987998008728,3.4011266231536865,4.079307556152344,1.7243136167526243,0.8135627508163452,0.9846321940422058,0.7238799929618835,0.6111111044883728,0.0,2.197059869766236,0.0,0.0360958650708198,4.1295247077941895,0.3389260768890381,0.0447988472878932,1.0,0.0,0.0,5.0,15.0,4.0,2.0,0.0,0.1470395028591156,-4.1344170570373535
IZAYOHPZFKUEJI-SSZFMOIBSA-N,IZAYOHPZFKUEJI,CCCC/C(=N/O)c1c(C)[nH]c2ccccc12,geom_drugs,True,batch4,-4.910726070404053,0.337226539850235,3.738202333450317,4.543406963348389,1.689470291137695,0.8196129202842712,0.8810122013092041,0.7935730814933777,0.5882353186607361,1.0,1.8244467973709104,0.0,0.1299853175878524,3.874405860900879,0.6546258926391602,0.1456384658813476,1.0,0.0,0.0,3.0,13.0,1.0,2.0,0.0,0.1175661757588386,-4.910726070404053
IZPRKJSUKRJRKJ-UHFFFAOYSA-N,IZPRKJSUKRJRKJ,CNC(=O)C(Sc1ccccc1)c1ccccc1,geom_drugs,True,batch4,-5.285134792327881,0.295112282037735,2.4189817905426025,3.611135482788086,2.244751214981079,0.8588674068450928,1.0,0.94516521692276,0.7222222089767456,0.0,2.1856167316436768,0.0,0.0,3.360706090927124,0.4758511483669281,0.0,0.8497968316078186,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1879776567220688,-5.285134792327881
IZTXQKTYAILAOU-UHFFFAOYSA-N,IZTXQKTYAILAOU,O=C(Nc1ccccc1N1CCCC1)c1ccco1,geom_drugs,True,batch4,-3.918004512786865,0.2300195097923278,4.106844902038574,4.648676872253418,1.4691479206085205,0.8495770692825317,0.7196574211120605,0.520400881767273,0.4736842215061188,0.0,2.1897921562194824,0.0,0.0,3.618626594543457,0.0,0.0,0.7424925565719604,0.0,0.0,4.0,9.0,3.0,1.0,0.0,0.1439007371664047,-3.918004512786865
IZZAGKNTQPKPAT-UHFFFAOYSA-O,IZZAGKNTQPKPAT,O=C(c1cccs1)N1CC[NH+](C2CCCCC2)CC1,geom_drugs,True,batch4,-7.117166042327881,0.2965181469917297,2.305837154388428,1.709464192390442,2.522388935089112,0.9537491202354432,1.0,0.949233889579773,0.6842105388641357,0.0,2.297707319259644,0.0,0.0758245289325714,3.841705083847046,0.5149627327919006,0.084046334028244,0.4380510151386261,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.2096811085939407,-7.117166042327881
JABSKGQQWUDVRU-UHFFFAOYSA-O,JABSKGQQWUDVRU,CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1,geom_drugs,True,batch4,-5.040778160095215,0.2433900982141494,4.2604804039001465,5.251394271850586,2.299978017807007,0.9213190078735352,0.9328991174697876,0.8714034557342529,0.5263158082962036,1.0,1.9581859111785889,0.0,0.0,6.809974193572998,0.0,0.0,0.2701214253902435,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.2591539025306701,-5.040778160095215
JALRQHNEZFQZDM-UHFFFAOYSA-N,JALRQHNEZFQZDM,Cc1ccc(C(=O)Nc2ccc(Cl)cc2C)c(Cl)c1,geom_drugs,True,batch4,-5.878023624420166,0.2786151170730591,0.1756808906793594,1.8138036727905276,3.3131978511810303,0.8957992792129517,1.0,1.0,0.8947368264198303,0.0,2.244558334350586,0.0,0.0,2.837104797363281,0.0,0.0,0.544747531414032,0.0,0.0,3.0,23.0,2.0,1.0,0.0,0.1466078162193298,-5.878023624420166
JAXMZCKMKMVEJJ-UHFFFAOYSA-N,JAXMZCKMKMVEJJ,Cc1ccccc1NC(=O)N1CCc2ccccc2C1,geom_drugs,True,batch4,-5.882781505584717,0.2825436890125274,1.8843594789505005,3.195272207260132,2.9956986904144287,0.9103369116783142,1.0,1.0,0.800000011920929,0.0,2.189394950866699,0.0,0.0200386978685855,2.677839994430542,0.0,0.0429044365882873,0.7202585339546204,0.0,0.0,4.0,25.0,3.0,2.0,0.0,0.1328679323196411,-5.882781505584717
JAXZGSCJCFIZPA-UHFFFAOYSA-N,JAXZGSCJCFIZPA,Cc1ccc2oc(=O)cc(CN3CCC(C)CC3)c2c1,geom_drugs,True,batch4,-4.810851097106934,0.2982901334762573,4.288429260253906,4.122257709503174,0.8284789323806763,0.9484444260597228,1.0,0.9792460799217224,0.449999988079071,0.0,2.3936898708343506,0.0,0.0773848742246627,3.7998430728912354,0.6722930073738098,0.0846685543656349,1.0,0.0,0.0,7.0,22.0,1.0,2.0,0.0,0.1231771409511566,-4.810851097106934
JBOFMTMJSSRGJR-UHFFFAOYSA-N,JBOFMTMJSSRGJR,S=C(Nc1cccc(Cl)c1Cl)Nn1cnnc1,geom_drugs,True,batch4,-4.545740604400635,0.2815425992012024,4.578223705291748,5.516452789306641,2.2703850269317627,0.774681031703949,0.7200965881347656,0.2731721699237823,0.529411792755127,0.0,2.142675399780273,0.0,0.0,3.1938130855560303,0.0140482727438211,0.0,1.0,0.0,0.0,1.0,5.0,5.0,1.0,0.0,0.2265227288007736,-4.545740604400635
JBRXRVFXQIKPEA-UHFFFAOYSA-N,JBRXRVFXQIKPEA,COc1cc2nc3occc3c(OC)c2cc1OC,geom_drugs,True,batch4,-6.227040767669678,0.3554083406925201,2.9401800632476807,3.6665546894073486,1.8407384157180784,0.8080860376358032,1.0,0.9670400023460388,0.7368420958518982,1.0,1.997642517089844,0.0,0.0866653174161911,2.503668785095215,0.7263670563697815,0.0978340879082679,1.0,0.0,0.0,9.0,16.0,3.0,2.0,0.0,0.1594386547803878,-6.227040767669678
JBSDOSGGONIMMN-UHFFFAOYSA-N,JBSDOSGGONIMMN,O=C(Nc1cccc2c1CCCC2)c1ccncc1,geom_drugs,True,batch4,-4.7470526695251465,0.2882005870342254,3.633251190185547,4.576076030731201,1.935679912567139,0.8530465960502625,1.0,0.8195165395736694,0.6315789222717285,1.0,1.947509527206421,0.0,0.0,3.7035088539123535,0.0,0.0,0.2381975203752517,0.0,0.0,5.0,14.0,3.0,0.0,0.0,0.1427164375782013,-4.7470526695251465
JBVBFFLUMGFMLH-UHFFFAOYSA-N,JBVBFFLUMGFMLH,O=C(NCCO)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch4,-3.678181171417236,0.2146283388137817,4.653051853179932,5.7604265213012695,2.199075698852539,0.8833261728286743,0.7374035120010376,0.4507078230381012,0.4000000059604645,1.0,2.0450432300567627,0.0,0.0148439742624759,4.425798416137695,0.0,0.0432235933840274,0.4898160099983215,0.0,0.0,1.0,10.0,4.0,2.0,0.0,0.1240867748856544,-3.678181171417236
JCBWEONKRLIVAG-UHFFFAOYSA-N,JCBWEONKRLIVAG,Cc1nn(C)c(NC(=O)c2ccccc2Cl)c1Br,geom_drugs,True,batch4,-5.193286418914795,0.3025446236133575,2.97554087638855,2.1458778381347656,1.70760977268219,0.8446164727210999,0.9985366463661194,0.85518878698349,0.6666666865348816,0.0,2.429983615875244,0.0,0.0,1.9457813501358032,0.5851316452026367,0.0,0.5311506390571594,1.0,0.3637644648551941,7.0,14.0,2.0,1.0,0.0,0.1359309256076812,-5.193286418914795
JCEPOUFXZCBVLC-UHFFFAOYSA-N,JCEPOUFXZCBVLC,Cc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1,geom_drugs,True,batch4,-6.118035316467285,0.259153813123703,4.083136081695557,4.028229713439941,1.1290667057037354,0.9716702699661256,1.0,1.0,0.5454545617103577,1.0,1.8280038833618164,0.0,0.0219272300601005,4.798533916473389,0.5826767683029175,0.0415358431637287,0.7695382237434387,0.0,0.0,4.0,21.0,1.0,2.0,0.0,0.16484434902668,-6.118035316467285
JCVMRRDGCPODBY-XNTDXEJSSA-N,JCVMRRDGCPODBY,O=C(N/N=C/c1cccnc1)c1ccccc1,geom_drugs,True,batch4,-5.483662128448486,0.3159257769584656,3.797731399536133,4.591481685638428,2.6694464683532715,0.7389247417449951,0.7827182412147522,0.5722878575325012,0.529411792755127,1.0,2.051808357238769,0.0,0.0,5.914264678955078,0.1943650543689727,0.0,0.7775663137435913,0.0,0.0,2.0,11.0,3.0,0.0,0.0,0.2055473178625106,-5.483662128448486
JCVQBVMRFDMTPQ-UHFFFAOYSA-N,JCVQBVMRFDMTPQ,CN1N=C(C(C)(C)C)CSC1=Nc1ccccc1,geom_drugs,True,batch4,-5.293065547943115,0.2990791499614715,0.5590505599975586,1.4289422035217283,3.4101803302764893,0.897777795791626,1.0,1.0,0.8888888955116272,0.0,2.224168300628662,0.0,0.0471137352287769,2.601942300796509,0.0,0.1030413135886192,0.4383151531219482,0.0,0.0,9.0,26.0,3.0,0.0,0.0,0.247441753745079,-5.293065547943115
JCXMNOYJSMDBBD-SILNSSARSA-N,JCXMNOYJSMDBBD,O/N=C(/c1ccc(F)cc1)C1CC1c1c(F)cccc1Cl,geom_drugs,True,batch4,-3.9699089527130127,0.2503796517848968,4.343886852264404,5.152063846588135,2.030861616134644,0.9179354906082152,0.9057395458221436,0.8442438840866089,0.523809552192688,0.0,2.4863858222961426,0.0,0.0061922706663608,6.47268009185791,0.2488352358341217,0.1801982969045639,0.5382178425788879,0.0,0.0,2.0,15.0,1.0,1.0,0.0,0.2161795794963836,-3.9699089527130127
JDENYUNCWURNDJ-UHFFFAOYSA-N,JDENYUNCWURNDJ,O=C(NCc1ccncc1)c1ccc(Br)cc1,geom_drugs,True,batch4,-5.639140605926514,0.3420717716217041,0.3169683516025543,1.5111840963363647,3.324828147888184,0.786838710308075,1.0,1.0,0.9411764740943908,0.0,2.386627435684204,0.0,0.0,2.012925863265991,0.1098392829298973,0.0,1.0,0.0,0.0,8.0,23.0,3.0,1.0,0.0,0.1304043084383011,-5.639140605926514
JDFYBIQKXZAMMA-UHFFFAOYSA-N,JDFYBIQKXZAMMA,Cc1ccccc1NC(=O)NCc1ccco1,geom_drugs,True,batch4,-5.360976219177246,0.3552410304546356,1.9659522771835327,3.2691478729248047,2.527446985244751,0.7682867646217346,1.0,0.94516521692276,0.7647058963775635,1.0,1.9406895637512207,0.0,0.0192280672490596,3.856777667999268,0.0,0.0428350828588008,0.4228913784027099,0.0,0.0,6.0,18.0,3.0,0.0,0.0,0.1574897170066833,-5.360976219177246
JDTMDJFBCTYRPL-UHFFFAOYSA-N,JDTMDJFBCTYRPL,CC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch4,-7.238719463348389,0.3274676203727722,1.9260053634643557,1.6726157665252686,2.776461124420166,0.7929175496101379,1.0,1.0,0.8235294222831726,1.0,1.7875782251358032,0.0,0.0,3.3819053173065186,0.5709332823753357,0.0,0.6950804591178894,0.0,0.0,7.0,25.0,2.0,2.0,0.1342500001192093,0.1656248122453689,-7.238719463348389
JEGDEVGTQPYDFW-UHFFFAOYSA-O,JEGDEVGTQPYDFW,C[n+]1ccc(C(=O)N/N=C/c2ccco2)cc1,geom_drugs,True,batch4,-4.831567764282227,0.37546107172966,1.5928776264190674,1.5080549716949463,2.313161373138428,0.7448602318763733,1.0,0.86733478307724,0.8235294222831726,0.0,2.41800594329834,0.0,0.0,1.3292007446289062,0.7914949059486389,0.0,1.0,0.0,0.0,5.0,15.0,4.0,1.0,0.0,0.1285186260938644,-4.831567764282227
JEIAUYARXNNCFA-OQLLNIDSSA-N,JEIAUYARXNNCFA,CN(C)/C=N/c1sc2c(c1C#N)CCCCC2,geom_drugs,True,batch4,-3.9363183975219727,0.3067475259304046,4.3808465003967285,5.146060466766357,1.692939043045044,0.8394551873207092,1.0,0.9970521926879884,0.6470588445663452,0.0,2.425112009048462,0.0,0.0018140712054446,7.08055591583252,0.2195989489555359,0.1565537452697754,0.7817394137382507,0.0,0.0,3.0,20.0,0.0,0.0,0.0,0.2618352472782135,-3.9363183975219727
JEIQXKATITVZRK-UHFFFAOYSA-N,JEIQXKATITVZRK,O=C(Nc1nc(-c2ccccn2)cs1)C1CC1,geom_drugs,True,batch4,-5.3388991355896,0.3527664244174957,2.658015727996826,1.9240998029708865,1.4870001077651978,0.7580502033233643,0.9918574690818788,0.7198113203048706,0.7058823704719543,1.0,1.919064164161682,0.0,0.0,4.902106761932373,0.7150607705116272,0.0,0.4137161076068878,0.0,0.0,3.0,12.0,3.0,1.0,0.0,0.1130735948681831,-5.3388991355896
JEJBJBKVPOWOQK-UHFFFAOYSA-N,Emepronium,CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1,labeled,True,batch0|batch4,-4.413122653961182,0.2436386346817016,4.23472785949707,4.712567329406738,1.5395472049713137,1.0951111316680908,0.9711086750030518,0.9711086750030518,0.4761904776096344,0.0,2.170061111450196,0.0,0.0,6.22244119644165,0.2880560755729675,0.0,0.6102510094642639,0.0,0.0,4.0,19.0,0.0,0.0,0.0,0.1483121216297149,-4.413122653961182
JEMCBSCZIZTMFF-UHFFFAOYSA-N,JEMCBSCZIZTMFF,CSc1ccccc1C(=O)Nc1cccc(C)c1,geom_drugs,True,batch4,-5.298985481262207,0.2828904986381531,3.433024406433105,4.60524845123291,2.615567207336426,0.8540788292884827,0.9409895539283752,0.7976417541503906,0.5555555820465088,0.0,2.172189950942993,0.0,0.0,4.799523830413818,0.2114589214324951,0.0,0.6780404448509216,0.0,0.0,6.0,16.0,2.0,0.0,0.0,0.1820878982543945,-5.298985481262207
JESWPJPHOQWPJL-ZSOIEALJSA-N,JESWPJPHOQWPJL,Cc1ccc(C(=O)N/N=C\c2cccs2)cn1,geom_drugs,True,batch4,-4.655115127563477,0.3286393582820892,3.764194488525391,3.760542631149292,3.049020767211914,0.7647311687469482,0.8768365383148193,0.6719930768013,0.5882353186607361,0.0,2.309355974197388,0.0,0.0,2.8968844413757324,0.562351644039154,0.0,0.7498982548713684,0.0,0.0,4.0,13.0,3.0,0.0,0.0,0.1531012803316116,-4.655115127563477
JETWUXIPMDOAEK-UHFFFAOYSA-N,JETWUXIPMDOAEK,CC(=O)c1cc(-c2ccccc2)[nH]c1N1CCCC1,geom_drugs,True,batch4,-5.815420150756836,0.2708977460861206,3.4690873622894287,3.835762023925781,1.4041998386383057,0.8784229159355164,0.9807174205780028,0.8932783007621765,0.5789473652839661,1.0,2.0764729976654053,0.0,0.0,2.4507768154144287,0.7702566981315613,0.0,1.0,0.0,0.0,5.0,16.0,1.0,2.0,0.0,0.1415501981973648,-5.815420150756836
JEXVWJGEYXEAJV-UHFFFAOYSA-N,JEXVWJGEYXEAJV,Cc1cc(C(F)(F)F)nc(NCc2cccnc2)n1,geom_drugs,True,batch4,-5.25263261795044,0.2987704575061798,3.5977988243103027,4.618152618408203,2.6835880279541016,0.7919999957084656,0.882423460483551,0.6719930768013,0.5263158082962036,1.0,1.915306568145752,0.0,1.7259524611290544e-05,8.029921531677246,0.0,0.0117728095501661,0.6887908577919006,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1810149550437927,-5.25263261795044
JEYHFTVXKOVCAF-UHFFFAOYSA-N,JEYHFTVXKOVCAF,Cc1cc(C)c(N=C2C(=O)Nc3ccccc32)c(C)c1,geom_drugs,True,batch4,-7.374228000640869,0.2687664330005646,1.2904740571975708,2.7469799518585205,2.6885862350463867,0.8953978419303894,1.0,1.0,0.8500000238418579,1.0,2.0680150985717773,0.0,0.0,3.155753374099731,0.0,0.0,0.4551960229873657,0.0,0.0,11.0,26.0,3.0,1.0,0.0,0.2053068131208419,-7.374228000640869
JFFGJBXTRSTZMO-UHFFFAOYSA-N,JFFGJBXTRSTZMO,CC1(Br)C2CCCC1C2S(=O)(=O)c1ccccc1,geom_drugs,True,batch4,-4.366030693054199,0.2497033476829528,3.161137819290161,4.335132598876953,2.585819721221924,0.9048028588294984,0.8973131775856018,0.6979365348815918,0.5555555820465088,0.0,2.3063390254974365,0.0,0.0,3.575146436691284,0.3761523962020874,0.0,0.5606120824813843,0.0,0.0,5.0,14.0,2.0,0.0,0.0,0.2163469940423965,-4.366030693054199
JFFIYJZSMBSCPM-UHFFFAOYSA-N,JFFIYJZSMBSCPM,CNC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1,geom_drugs,True,batch4,-5.511147975921631,0.3263586759567261,3.015998363494873,4.0805768966674805,2.231842279434204,0.8081720471382141,1.0,0.7976417541503906,0.6315789222717285,0.0,2.3586552143096924,0.0,2.335773388040252e-05,7.924858570098877,0.1296510994434356,0.0123962210491299,0.3915564119815826,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1402168720960617,-5.511147975921631
JFGXJIRGWCRNDX-UHFFFAOYSA-N,JFGXJIRGWCRNDX,O=C(NC1CCCc2ccccc21)c1ccc(F)cc1F,geom_drugs,True,batch4,-5.694439888000488,0.2754243612289428,2.614152431488037,3.893652200698853,2.152400255203247,0.9046595096588136,1.0,1.0,0.7142857313156128,0.0,2.161569595336914,0.0,0.0,3.5287296772003174,0.0,0.0,0.5632281303405762,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1387087255716323,-5.694439888000488
JFIGFXACRXMEMM-UHFFFAOYSA-O,JFIGFXACRXMEMM,Brc1cc2c(cc1C[NH+]1CCc3ccccc3C1)OCO2,geom_drugs,True,batch4,-5.943358898162842,0.2857329547405243,0.4540148973464966,2.037278652191162,3.258131980895996,0.9681146740913392,1.0,1.0,0.8095238208770752,0.0,2.310187101364136,0.0,0.057527557015419,2.7949419021606445,0.0,0.1198725700378418,1.0,0.0,0.0,9.0,25.0,3.0,3.0,0.0,0.3369688093662262,-5.943358898162842
JFIOVJDNOJYLKP-UHFFFAOYSA-N,JFIOVJDNOJYLKP,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,geom_drugs,True,batch4,-2.899345874786377,0.1782044619321823,5.406190872192383,4.353960514068604,2.052980899810791,0.8955125212669373,0.6379253268241882,0.5560731887817383,0.4210526347160339,1.0,1.8627058267593384,0.0,0.0,3.952482223510742,0.278773695230484,0.0,0.1985357403755188,0.0,0.0,3.0,7.0,1.0,1.0,0.0,0.1877606064081192,-2.899345874786377
JFSHUTJDVKUMTJ-UHFFFAOYSA-N,JFSHUTJDVKUMTJ,CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,geom_drugs,True,batch4,-4.45555305480957,0.25,5.071497917175293,4.121750354766846,1.5718985795974731,1.6520717144012451,1.0,1.0,0.4838709533214569,0.0,2.1490750312805176,0.0,0.0,10.605684280395508,0.670635461807251,0.0,0.2405981123447418,0.0,0.0,19.0,34.0,0.0,0.0,0.0,0.2960367202758789,-4.45555305480957
JFXJZFHPBYCODG-UHFFFAOYSA-N,JFXJZFHPBYCODG,CC1CCN(C(=S)c2ccc(N(C)C)cc2)CC1,geom_drugs,True,batch4,-4.624053478240967,0.2676111161708832,4.265667915344238,5.075706481933594,2.785287380218506,0.93066668510437,1.0,0.9014156460762024,0.5555555820465088,0.0,2.385884046554565,0.0,0.0,4.363696575164795,0.3241757154464721,0.0,0.6198632717132568,0.0,0.0,5.0,20.0,1.0,1.0,0.0,0.1453708261251449,-4.624053478240967
JGCHIIWIPAJPHC-UHFFFAOYSA-N,JGCHIIWIPAJPHC,CNC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O,geom_drugs,True,batch4,-8.028159141540527,0.3637000620365143,0.275208979845047,1.5344886779785156,3.223885059356689,0.7470394372940063,1.0,1.0,0.9411764740943908,1.0,1.7793298959732056,0.0,0.0,3.961899995803833,0.3004148304462433,0.0,0.4314645826816559,0.0,0.0,11.0,21.0,5.0,1.0,0.1080000028014183,0.1676496416330337,-8.028159141540527
JGCJCWBFGQNKSG-UHFFFAOYSA-O,JGCJCWBFGQNKSG,Cc1ccc(CN2CC[NH+](c3ccccc3)CC2)o1,geom_drugs,True,batch4,-6.238314151763916,0.3219712376594543,2.4990830421447754,3.920319080352783,2.3041985034942627,0.9147239923477172,1.0,1.0,0.6842105388641357,0.0,2.3725197315216064,0.0,0.1107462421059608,4.016313552856445,0.4576656222343445,0.1308214366436004,0.9545080065727234,0.0,0.0,6.0,25.0,2.0,2.0,0.0,0.1538570374250412,-6.238314151763916
JGEIVEXBGOHXBU-UHFFFAOYSA-N,JGEIVEXBGOHXBU,O=C(Nc1ccccc1)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch4,-4.775851726531982,0.2036853283643722,3.9908313751220703,4.972697734832764,2.3229639530181885,0.93574196100235,0.7893974184989929,0.6460495591163635,0.449999988079071,1.0,1.958191394805908,0.0,0.0,4.859126567840576,0.1482764184474945,0.0,0.6134225726127625,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.1369451731443405,-4.775851726531982
JGMFHSHJZPIOND-UHFFFAOYSA-N,JGMFHSHJZPIOND,COc1cc(NC(=S)N(C)C)c(OC)cc1Cl,geom_drugs,True,batch4,-5.541585445404053,0.3006809651851654,2.194096088409424,3.612251043319702,2.316534996032715,0.8485447764396667,1.0,1.0,0.8235294222831726,0.0,2.2348318099975586,0.0,0.0,2.542709350585937,0.0,0.0,0.8496344089508057,0.0,0.0,8.0,21.0,3.0,3.0,0.0,0.2391640394926071,-5.541585445404053
JGPNTZICCWADOL-UHFFFAOYSA-N,JGPNTZICCWADOL,O=C(Nc1cccc(Cl)c1)N1CCc2ccccc2C1,geom_drugs,True,batch4,-6.417901992797852,0.2842015624046325,1.7509558200836182,2.916883707046509,3.1206111907958984,0.9073835015296936,1.0,1.0,0.75,0.0,2.2669248580932617,0.0,0.0215597823262214,3.288391590118408,0.0,0.0432038716971874,1.0,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.2548415958881378,-6.417901992797852
JHUANLCSKLKBEO-UHFFFAOYSA-N,JHUANLCSKLKBEO,CN1CCN(CC#CC2(O)CCCCC2)CC1,geom_drugs,True,batch4,-6.241019248962402,0.3235434293746948,2.383563756942749,1.8436821699142456,2.5847928524017334,0.8854193687438965,1.0,1.0,0.7647058963775635,0.0,2.218836069107056,0.0,0.090717613697052,4.4759602546691895,0.4499667882919311,0.136287972331047,1.0,0.0,0.0,11.0,25.0,2.0,2.0,0.0,0.1748682558536529,-6.241019248962402
JJIJDJSOZRLHRP-UHFFFAOYSA-N,JJIJDJSOZRLHRP,CCn1nc(C)c(Br)c1Nc1ccc(Br)cc1,geom_drugs,True,batch4,-5.134221076965332,0.2867843210697174,3.665552854537964,3.028320074081421,2.361224174499512,0.8556845784187317,1.0,0.8009147047996521,0.6470588445663452,1.0,2.0504281520843506,0.0,0.0,2.626690149307251,0.8823928236961365,0.0,0.8309262990951538,1.0,0.945463240146637,8.0,15.0,3.0,1.0,0.0,0.2338062822818756,-5.134221076965332
JJKLUPLZOHTREM-UHFFFAOYSA-N,JJKLUPLZOHTREM,O=C(NCc1ccco1)c1cc2c(s1)CSC2,geom_drugs,True,batch4,-5.933018207550049,0.3459356129169464,0.8608965277671814,2.477263927459717,3.0099740028381348,0.7818207740783691,1.0,0.8932783007621765,0.8235294222831726,0.0,2.2999839782714844,0.0,0.0,2.9627366065979004,0.6272303462028503,0.0,0.7423521280288696,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1608951538801193,-5.933018207550049
JJTHTXHIRXGBTR-UHFFFAOYSA-N,JJTHTXHIRXGBTR,O=C1CCCC2=C1C(c1cccs1)Nc1ccc3ncccc3c12,geom_drugs,True,batch4,-4.161756992340088,0.169578805565834,5.320682525634766,5.4016947746276855,0.3989478349685669,1.0408601760864258,0.7076653242111206,0.6201061010360718,0.3333333432674408,1.0,1.9815369844436648,0.0,0.0,4.847718715667725,0.5124150514602661,0.0,1.0,0.0,0.0,1.0,9.0,0.0,0.0,0.0,0.2605316638946533,-4.161756992340088
JJUWBSZNOLMNHP-UHFFFAOYSA-N,JJUWBSZNOLMNHP,CSc1ccccc1C(=O)Nc1ncc(C)s1,geom_drugs,True,batch4,-4.927807807922363,0.2931702733039856,3.1233668327331543,4.278252601623535,2.0841546058654785,0.8072544932365417,0.8646905422210693,0.5722878575325012,0.5882353186607361,0.0,2.1231675148010254,0.0,0.0,4.1495232582092285,0.3005746901035309,0.0,0.3840737640857696,0.0,0.0,3.0,11.0,3.0,0.0,0.0,0.2307946532964706,-4.927807807922363
JJYFVIMWGIXBOR-UHFFFAOYSA-N,JJYFVIMWGIXBOR,O=C(NC1CCSc2ccccc21)c1cccc(Cl)c1,geom_drugs,True,batch4,-5.259130477905273,0.2046736627817154,4.751400947570801,6.028342247009277,2.7690694332122803,0.9318996667861938,0.7895175218582153,0.7076653242111206,0.449999988079071,1.0,1.8321340084075928,0.0,0.0,4.85164737701416,0.2337164878845214,0.0,0.7294498682022095,0.0,0.0,2.0,12.0,1.0,0.0,0.0,0.1290969252586364,-5.259130477905273
JKAKFOPYPAQZLA-UHFFFAOYSA-N,JKAKFOPYPAQZLA,COc1ccc(Cl)cc1NC(=S)N1CCCCCC1,geom_drugs,True,batch4,-5.845942974090576,0.2524643242359161,3.0688509941101074,4.207211494445801,2.5938546657562256,0.9534050226211548,1.0,0.9751774072647096,0.6842105388641357,1.0,1.8986307382583616,0.0,0.0,3.44076156616211,0.0,0.0,0.3281927108764648,0.0,0.0,10.0,21.0,3.0,3.0,0.0,0.3229830265045166,-5.845942974090576
JKBAMUKXKNEXLN-UHFFFAOYSA-N,JKBAMUKXKNEXLN,S=C(Nc1ccccc1Cl)N1CCC(c2ccccc2)C1,geom_drugs,True,batch4,-5.701228141784668,0.2353892773389816,4.255741119384766,5.129491329193115,3.283715009689331,1.003268837928772,1.0,1.0,0.523809552192688,2.0,1.9524492025375368,0.0,0.0,6.626685619354248,0.0647331774234771,0.0,0.3237892985343933,0.0,0.0,3.0,21.0,1.0,0.0,0.0,0.1259136646986007,-5.701228141784668
JKLNTRDQGJOBRS-UHFFFAOYSA-N,JKLNTRDQGJOBRS,Cc1ccccc1CC(=O)NC1CCCc2ccccc21,geom_drugs,True,batch4,-6.053103446960449,0.2465310245752334,2.633255243301392,3.9501445293426514,2.5153703689575195,0.9924014210700988,1.0,1.0,0.6666666865348816,1.0,2.022275686264038,0.0,0.0,3.060152292251587,0.5421185493469238,0.0,0.6910696029663086,0.0,0.0,7.0,25.0,2.0,1.0,0.0,0.1872758716344833,-6.053103446960449
JKMQFAATPXZCJX-UHFFFAOYSA-N,JKMQFAATPXZCJX,O=C(Nc1cc(Cl)ccc1Cl)Nn1cnnc1,geom_drugs,True,batch4,-6.059404850006104,0.3856410384178161,0.6153546571731567,1.5964062213897705,2.894618511199951,0.7407025098800659,1.0,0.85518878698349,0.8823529481887817,0.0,2.467703104019165,0.0,0.0151683073490858,1.1690468788146973,0.7490538954734802,0.0425381325185298,0.7862874865531921,1.0,0.3046786189079284,3.0,14.0,5.0,1.0,0.1644444465637207,0.3323947191238403,-6.059404850006104
JLOWBNWESRIHFY-UHFFFAOYSA-O,JLOWBNWESRIHFY,C[NH+](C)Cc1ccc(F)cc1Sc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-5.492406368255615,0.2689941823482513,2.869063138961792,3.463261604309082,1.739810824394226,0.9863512516021729,1.0,1.0,0.699999988079071,0.0,2.2350504398345947,0.0,0.0260939113795757,5.782093048095703,0.3010687232017517,0.1381724923849105,0.7092535495758057,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.1773055791854858,-5.492406368255615
JLQLAKHNWVFBSV-AUWJEWJLSA-N,JLQLAKHNWVFBSV,O=C(N/N=C\c1ccco1)c1cncc(Br)c1,geom_drugs,True,batch4,-4.190467834472656,0.3011181652545929,4.023785591125488,4.634891510009766,2.056474208831787,0.745089590549469,0.7033695578575134,0.4985260963439941,0.4705882370471954,0.0,2.546958446502685,0.0,0.0,5.75277853012085,0.160423144698143,0.0,0.3071446716785431,0.0,0.0,1.0,10.0,3.0,1.0,0.0749000012874603,0.1160106807947158,-4.190467834472656
JLWCRSGTBCGNOC-UHFFFAOYSA-N,JLWCRSGTBCGNOC,Cc1ccc(S(=O)(=O)N2CC3CCCC2C3)cc1,geom_drugs,True,batch4,-5.940216541290283,0.2891624867916107,0.1939198523759842,1.7096186876296997,3.2667553424835205,0.8708817362785339,1.0,1.0,0.9444444179534912,0.0,2.1512300968170166,0.0,0.0,2.683560371398926,0.0,0.0,0.7528883218765259,0.0,0.0,5.0,26.0,3.0,0.0,0.0,0.2010635137557983,-5.940216541290283
JLWOLQCRSHKHEI-UHFFFAOYSA-N,JLWOLQCRSHKHEI,CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch4,-3.973446846008301,0.1688811331987381,5.027736663818359,5.471574306488037,1.2749354839324951,0.9776057600975036,0.6418738961219788,0.4985260963439941,0.3684210479259491,0.0,2.19883394241333,0.0,0.0,8.529529571533203,0.0589952506124973,0.0,0.3999592661857605,0.0,0.0,1.0,10.0,2.0,1.0,0.0,0.1513078659772873,-3.973446846008301
JLWZFHQAVNHAJN-UHFFFAOYSA-N,JLWZFHQAVNHAJN,CC12CCC(c3c(CO)nn(-c4ccccc4)c31)C2(C)C,geom_drugs,True,batch4,-5.310474872589111,0.2146188467741012,4.588785171508789,4.746703147888184,1.0162739753723145,0.9849175810813904,0.8687461018562317,0.7457547783851624,0.4761904776096344,1.0,1.8275706768035889,0.0,0.0,6.787393093109131,0.0,0.0,1.0,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1408003568649292,-5.310474872589111
JLXTZXSQSXGVTK-UHFFFAOYSA-N,JLXTZXSQSXGVTK,COC(=O)Nc1ccc(C)cc1NC(=O)OC,geom_drugs,True,batch4,-4.712645053863525,0.3480800986289978,3.0781285762786865,3.84093976020813,1.8768099546432493,0.7607455253601074,1.0,0.8195165395736694,0.7647058963775635,2.0,1.8332635164260864,0.0,0.0121096624061465,4.789856433868408,0.296356201171875,0.0455614440143108,0.6098976731300354,0.0,0.0,5.0,15.0,4.0,1.0,0.1851111054420471,0.1551456153392791,-4.712645053863525
JLZATMFYRAPOIJ-AATRIKPKSA-N,JLZATMFYRAPOIJ,CN1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1,geom_drugs,True,batch4,-5.565539836883545,0.3372565507888794,1.301699995994568,1.7262691259384155,3.077077627182007,0.8942508697509766,1.0,1.0,0.7894737124443054,0.0,2.311244487762451,0.0,0.1290100961923599,3.67441725730896,0.5641642808914185,0.1364773362874984,0.858517587184906,0.0,0.0,3.0,24.0,3.0,2.0,0.0,0.1389059573411941,-5.565539836883545
JMFATOCBCIDUPU-UHFFFAOYSA-N,JMFATOCBCIDUPU,Cc1ccc(Cc2c(C)[nH]c(=S)[nH]c2=O)cc1,geom_drugs,True,batch4,-7.080658435821533,0.3233153522014618,1.8303357362747192,3.1594669818878174,2.8831706047058105,0.7985089421272278,1.0,1.0,0.8235294222831726,1.0,1.7193726301193235,0.0,0.0,3.8774726390838623,0.3332799971103668,0.0,0.7092103362083435,0.0,0.0,4.0,22.0,2.0,0.0,0.0,0.1776100993156433,-7.080658435821533
JMIDETFMZFEBIU-UHFFFAOYSA-N,JMIDETFMZFEBIU,O=C1NCC2=C1C(c1ccccc1)Nc1ccccc1N2,geom_drugs,True,batch4,-5.393055438995361,0.2531260251998901,4.358519554138184,4.974380493164063,1.4607555866241455,0.8988100290298462,0.942507803440094,0.7676295638084412,0.523809552192688,1.0,2.0612688064575195,0.0,0.0,6.337248802185059,0.3830162286758423,0.0,0.541152834892273,0.0,0.0,3.0,13.0,2.0,2.0,0.0,0.172329768538475,-5.393055438995361
JMKRMQGOPWYOGL-UHFFFAOYSA-N,JMKRMQGOPWYOGL,COc1ccc(NC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch4,-4.920742034912109,0.2977232933044433,2.954340696334839,4.108055114746094,2.862788438796997,0.8364731073379517,1.0,0.7716982960700989,0.6111111044883728,1.0,1.9490364789962769,0.0,0.0,4.870641708374023,0.0,0.0,0.1522910594940185,0.0,0.0,2.0,15.0,2.0,2.0,0.0,0.2423656731843948,-4.920742034912109
JMORWYMLHJSFMP-UHFFFAOYSA-N,JMORWYMLHJSFMP,O=C(NC1CCCCCC1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch4,-5.14799165725708,0.2747146785259247,4.4710373878479,5.684129238128662,2.128643035888672,0.880716860294342,1.0,0.927359104156494,0.4761904776096344,1.0,1.97782039642334,0.0,0.0,5.172281265258789,0.2080991417169571,0.0,0.676376461982727,0.0,0.0,7.0,21.0,2.0,0.0,0.0,0.1166451945900917,-5.14799165725708
JNASUMBSOAGSFG-UHFFFAOYSA-N,JNASUMBSOAGSFG,Cn1ccnc1SCC(=O)c1cccc(Br)c1,geom_drugs,True,batch4,-5.586207866668701,0.3715105652809143,1.049077033996582,1.4957807064056396,2.951967477798462,0.8165735006332397,1.0,1.0,0.8823529481887817,0.0,2.183424949645996,0.0,0.1132953763008117,2.819765329360962,0.638256847858429,0.1174653023481369,1.0,0.0,0.0,4.0,20.0,3.0,0.0,0.0,0.1796175688505172,-5.586207866668701
JNCUWKUUGNHOQU-UVTDQMKNSA-N,JNCUWKUUGNHOQU,O=S(=O)(c1ccccc1)c1ccccc1/C=N\O,geom_drugs,True,batch4,-3.911096811294556,0.3023721575736999,4.451380729675293,3.0810704231262207,1.0730518102645874,0.7963584065437317,0.7716645002365112,0.5722878575325012,0.5,0.0,2.2598671913146973,0.0,0.0545634292066097,5.05677604675293,0.9867512583732604,0.1291879564523697,1.0,1.0,0.9892400503158568,4.0,11.0,2.0,1.0,0.0560833327472209,0.1369481831789016,-3.911096811294556
JNIWCLFADGNTLE-UHFFFAOYSA-N,JNIWCLFADGNTLE,CC(C)C(=O)NCCn1ccc2ccccc21,geom_drugs,True,batch4,-6.329611301422119,0.3086527287960052,1.9510397911071775,3.298471689224243,2.891168117523194,0.8193548321723938,1.0,0.9970521926879884,0.7058823704719543,1.0,1.924677848815918,0.0,0.0,6.002748966217041,0.0753825977444648,0.0,0.3471360802650451,0.0,0.0,6.0,20.0,2.0,2.0,0.0,0.1643711626529693,-6.329611301422119
JNOXWZLWRZNRTJ-UHFFFAOYSA-N,JNOXWZLWRZNRTJ,CCn1nc(C)c(Oc2ccccc2O)c1C,geom_drugs,True,batch4,-6.191387176513672,0.3403239846229553,0.4903146028518677,1.9641348123550413,3.2381279468536377,0.7891325950622559,1.0,1.0,1.0,0.0,2.377162218093872,0.0,0.0,2.8223302364349365,0.6675782203674316,0.0,1.0,0.0,0.0,7.0,25.0,4.0,2.0,0.0,0.1201917603611946,-6.191387176513672
JOIQWMPLVKXVKP-UHFFFAOYSA-N,JOIQWMPLVKXVKP,CC(C)NC(=O)NC1C2CC3CC(C2)CC1C3,geom_drugs,True,batch4,-6.7397565841674805,0.2891706824302673,1.7964398860931396,3.323408842086792,2.553749322891236,0.8613046407699585,1.0,1.0,0.8235294222831726,1.0,2.076323986053467,0.0,0.0118036027997732,4.72428560256958,0.1771624684333801,0.0421997271478176,0.7163442969322205,0.0,0.0,10.0,26.0,3.0,0.0,0.0,0.141373872756958,-6.7397565841674805
JOPRLBICQSSFEI-ZRDIBKRKSA-N,JOPRLBICQSSFEI,CC1(C)OC(C)(C)/C(=C/Nc2ccccc2)C1=O,geom_drugs,True,batch4,-6.467498302459717,0.3524264991283417,3.194340229034424,4.233155727386475,2.042207956314087,0.864315390586853,0.9888078570365906,0.8195165395736694,0.6111111044883728,1.0,1.858234167098999,0.0,0.1619579344987869,2.9629197120666504,0.3293991982936859,0.1642497926950454,0.954429030418396,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1819516271352768,-6.467498302459717
JOUKWMOMHKSHCK-UHFFFAOYSA-N,JOUKWMOMHKSHCK,CC#CP(=O)(OC)C(O)(CF)c1ccccc1,geom_drugs,True,batch4,-6.016541481018066,0.3301329016685486,1.1496301889419556,1.3710997104644775,3.016772747039795,0.8121576905250549,1.0,1.0,0.8823529481887817,0.0,2.351998805999756,0.0,0.0146107319742441,2.187812805175781,0.0,0.037751842290163,1.0,0.0,0.0,8.0,21.0,3.0,2.0,0.0,0.1450434625148773,-6.016541481018066
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JPLCZFIBKMJYKL-UHFFFAOYSA-N,JPLCZFIBKMJYKL,Cn1ncn2c(=O)c3c(nc12)-c1ccccc1CC31CCCC1,geom_drugs,True,batch4,-4.384369373321533,0.212131842970848,5.229466915130615,5.4305806159973145,1.0986363887786863,0.9887025356292723,0.8195165395736694,0.8195165395736694,0.3913043439388275,0.0,2.1014106273651123,0.0,0.0006413235678337,7.014995098114014,0.2172703295946121,0.0487874187529087,0.6676334738731384,0.0,0.0,2.0,15.0,0.0,0.0,0.0,0.1449108719825744,-4.384369373321533
JQCXEPZWQOHXGK-UHFFFAOYSA-N,JQCXEPZWQOHXGK,Cc1ccc(Nc2nc(Cl)c(C=O)s2)cc1Cl,geom_drugs,True,batch4,-5.728508472442627,0.3401933908462524,2.9195995330810547,3.5356757640838623,1.6878759860992432,0.7893046736717224,1.0,0.9070757627487184,0.7058823704719543,0.0,2.1825997829437256,0.0,0.0,4.00610876083374,0.4776829481124878,0.0,0.8492109775543213,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1445136219263076,-5.728508472442627
JQICCHSWTFUHFF-UHFFFAOYSA-N,JQICCHSWTFUHFF,O=C(NC1CCCCCCC1)c1cccc(Cl)c1,geom_drugs,True,batch4,-6.079226493835449,0.2749928534030914,2.044814109802246,3.3363516330718994,2.327617883682251,0.9059211611747742,1.0,1.0,0.7777777910232544,0.0,2.306371688842773,0.0,0.0,3.497675895690918,0.3975341916084289,0.0,0.5072064995765686,0.0,0.0,7.0,29.0,2.0,1.0,0.0,0.1288439929485321,-6.079226493835449
JQJKZTLMEWDQEM-UHFFFAOYSA-N,JQJKZTLMEWDQEM,N/C(=N\C(=S)Nc1ccccc1)c1ccccc1,geom_drugs,True,batch4,-5.568237781524658,0.2517541348934173,3.866925477981568,4.6482834815979,2.105467796325684,0.8279856443405151,0.7949843406677246,0.6460495591163635,0.5,1.0,1.8456732034683228,0.0,0.0,4.886888027191162,0.3049705922603607,0.0,0.7793601155281067,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.2532353699207306,-5.568237781524658
JQMRSZJEVQNIPB-UHFFFAOYSA-N,JQMRSZJEVQNIPB,c1ccc(NCCCNc2ccccc2)cc1,geom_drugs,True,batch4,-5.149994373321533,0.3058439791202545,3.1728384494781494,3.841747045516968,1.9167386293411253,0.8235985636711121,1.0,0.949233889579773,0.6470588445663452,1.0,1.9879953861236568,0.0,0.0,5.296234130859375,0.0,0.0,1.0,0.0,0.0,1.0,20.0,2.0,2.0,0.0,0.1294437646865844,-5.149994373321533
JQNIYYUOYGSFGJ-UHFFFAOYSA-O,JQNIYYUOYGSFGJ,CCc1ccccc1OCCC[NH+]1CCCC1,geom_drugs,True,batch4,-5.44155740737915,0.298273891210556,1.6203241348266602,2.7665774822235107,3.214118480682373,0.8876559138298035,1.0,1.0,0.7647058963775635,0.0,2.225123643875122,0.0,0.0366049148142337,4.731642723083496,0.0,0.1316059082746505,1.0,0.0,0.0,10.0,27.0,2.0,2.0,0.0,0.1468996852636337,-5.44155740737915
JQUUVBGXAUXDBX-UHFFFAOYSA-N,JQUUVBGXAUXDBX,CCC(=O)N1CCN=C1SCc1cc(C)ccc1C,geom_drugs,True,batch4,-5.575309753417969,0.2783729434013366,2.11360239982605,3.464001178741455,2.4184911251068115,0.9469247460365297,1.0,0.9751774072647096,0.6842105388641357,0.0,2.169153451919556,0.0,0.0324132889509201,2.401063203811645,0.0,0.0760423690080642,0.394079178571701,0.0,0.0,9.0,21.0,3.0,0.0,0.0,0.2441555112600326,-5.575309753417969
JQWJJJYHVHNXJH-UHFFFAOYSA-N,JQWJJJYHVHNXJH,c1ccc(CC(c2ccccc2)N2CCCCC2)cc1,geom_drugs,True,batch4,-5.212156772613525,0.251552015542984,3.8664164543151855,4.619346618652344,1.6555562019348145,0.9828243851661682,1.0,0.9711086750030518,0.550000011920929,1.0,1.982748031616211,0.0,0.0085543952882289,5.941834449768066,0.17242531478405,0.1120568439364433,0.6852509379386902,0.0,0.0,3.0,19.0,1.0,1.0,0.0,0.1790907382965088,-5.212156772613525
JRERFGMEXUCFQY-UHFFFAOYSA-N,JRERFGMEXUCFQY,CC(=O)c1cc2c(cc1NC(=O)C1CC1)OCO2,geom_drugs,True,batch4,-5.510705471038818,0.3404802978038788,3.271085023880005,4.229831695556641,1.844382166862488,0.7760000228881836,1.0,0.8413913249969482,0.7222222089767456,1.0,1.7317297458648682,0.0,0.0,1.2424761056900024,0.7554775476455688,0.0,0.809151828289032,0.0,0.0,3.0,14.0,3.0,3.0,0.0463000014424324,0.13884037733078,-5.510705471038818
JRGUMMNYLCUHIB-UHFFFAOYSA-N,JRGUMMNYLCUHIB,Cc1ccc(NCc2ccccc2O)cc1C,geom_drugs,True,batch4,-6.919299125671387,0.3079358339309692,2.425004482269287,3.282266139984131,1.8971538543701167,0.8059355020523071,1.0,1.0,0.7647058963775635,2.0,1.8249837160110476,0.0,0.0,4.191022872924805,0.6624572277069092,0.0,1.0,1.0,0.3026574552059173,5.0,23.0,1.0,2.0,0.0,0.1670538038015365,-6.919299125671387
JRHINHCTXFHQIT-UHFFFAOYSA-N,JRHINHCTXFHQIT,O=C(Nc1ccccn1)c1ccc2c(c1)OCO2,geom_drugs,True,batch4,-5.529354572296143,0.3638289272785187,3.3607113361358643,2.151750564575196,1.156188726425171,0.7391254305839539,0.9749765992164612,0.7198113203048706,0.6666666865348816,1.0,1.9727070331573489,0.0,0.0,2.925189733505249,0.7516741156578064,0.0,0.3950718641281128,1.0,0.986099123954773,8.0,12.0,4.0,3.0,0.006000000052154,0.1495707035064697,-5.529354572296143
JRJVMKXZRVEKBF-UHFFFAOYSA-N,JRJVMKXZRVEKBF,CC1CCCN(C(=O)c2cc3ccccc3cc2O)C1,geom_drugs,True,batch4,-6.701326847076416,0.2719407677650451,1.3300540447235107,2.689422607421875,2.858391284942627,0.91535484790802,1.0,1.0,0.8500000238418579,0.0,2.2291147708892822,0.0,0.0,4.136804103851318,0.2838538587093353,0.0,1.0,0.0,0.0,6.0,27.0,3.0,2.0,0.0,0.1632900834083557,-6.701326847076416
JRKLQGKSXOJCCA-UHFFFAOYSA-N,JRKLQGKSXOJCCA,CCC(=O)N1CCN=C1SCc1ccc(Cl)cc1,geom_drugs,True,batch4,-4.781242370605469,0.3008033037185669,1.2762916088104248,2.845128059387207,2.956096649169922,0.8833261728286743,1.0,1.0,0.8888888955116272,0.0,2.2971248626708984,0.0,0.0382347330451011,3.9792850017547607,0.2405066043138504,0.0890068113803863,1.0,0.0,0.0,5.0,21.0,3.0,0.0,0.0,0.1239979416131973,-4.781242370605469
JRNOQJPYZMIZOV-UHFFFAOYSA-N,JRNOQJPYZMIZOV,O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Cl)cc1,geom_drugs,True,batch4,-6.085469722747803,0.283547043800354,1.3312599658966064,2.843061685562134,2.632230520248413,0.8909247517585754,1.0,1.0,0.9047619104385376,0.0,2.3413803577423096,0.0,0.0067872321233153,1.7216448783874512,0.5160343050956726,0.0117215234786272,1.0,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.3487998843193054,-6.085469722747803
JRNSRWHZOUBRQN-FPYGCLRLSA-N,JRNSRWHZOUBRQN,O=C(/C=C/c1cccnc1)c1ccc(O)cc1,geom_drugs,True,batch4,-6.1845316886901855,0.3669658303260803,1.2571781873703003,1.2944731712341309,3.230042695999145,0.7429963946342468,1.0,1.0,0.7647058963775635,1.0,2.012589454650879,0.0,0.0,5.688214302062988,0.0,0.0,0.4688479900360107,0.0,0.0,5.0,19.0,1.0,0.0,0.0,0.1874508559703827,-6.1845316886901855
JRUAWKGGVJZZQC-UHFFFAOYSA-N,JRUAWKGGVJZZQC,OCC1C2c3ccccc3C(c3ccccc32)C1CO,geom_drugs,True,batch4,-6.67170524597168,0.2561023533344269,3.889292478561402,4.250983238220215,1.3874207735061646,0.902709662914276,1.0,1.0,0.6000000238418579,2.0,1.688443660736084,0.0,0.0,6.4269890785217285,0.0,0.0,0.924197793006897,0.0,0.0,2.0,20.0,0.0,0.0,0.0,0.1779159158468246,-6.67170524597168
JRWLTKVLNIYLIT-UHFFFAOYSA-N,JRWLTKVLNIYLIT,Nc1c(N2CCOCC2)cc(Cl)c2nonc12,geom_drugs,True,batch4,-5.819939136505127,0.3609474003314972,3.15557599067688,2.234393835067749,1.6959235668182373,0.7453763484954834,0.983613133430481,0.6557783484458923,0.7647058963775635,1.0,1.7052720785140991,0.0,0.0,1.8139723539352417,0.5135270357131958,0.0,0.5224911570549011,0.0,0.0,4.0,10.0,5.0,2.0,0.2418055534362793,0.1223596781492233,-5.819939136505127
JSBGBLBHUQLXJJ-UHFFFAOYSA-N,JSBGBLBHUQLXJJ,CCCC12CN3CN(C1)CC(CCC)(C3)C2O,geom_drugs,True,batch4,-6.830700874328613,0.3098376095294952,0.2095734030008316,1.5298113822937012,3.266603946685791,0.8853620290756226,1.0,1.0,0.9411764740943908,0.0,2.373595714569092,0.0,0.0602073483169078,4.129507541656494,0.200780764222145,0.1494463682174682,0.3753299415111542,0.0,0.0,12.0,33.0,3.0,2.0,0.0,0.1160031110048294,-6.830700874328613
JSCFSSXRGZMLJQ-UHFFFAOYSA-N,JSCFSSXRGZMLJQ,OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12,geom_drugs,True,batch4,-3.020054817199707,0.1618323922157287,5.9545512199401855,4.961486339569092,-0.9258413910865784,0.8646308183670044,0.4684069752693176,0.3250591158866882,0.2272727340459823,0.0,2.141966819763184,0.0,0.0056530646979808,6.826385498046875,0.5158014297485352,0.1513910293579101,0.5245110392570496,0.0,0.0,5.0,7.0,2.0,2.0,0.0,0.1277239173650741,-3.020054817199707
JSCSMOFJCMEVRP-UHFFFAOYSA-N,JSCSMOFJCMEVRP,CSc1ccccc1NS(=O)(=O)c1ccccc1,geom_drugs,True,batch4,-4.006099700927734,0.2709219753742218,4.303234577178955,3.4855966567993164,0.1777784675359726,0.8503799438476562,0.8850470781326294,0.598231315612793,0.5555555820465088,0.0,2.335556983947754,0.0,0.0,4.504190444946289,0.2707958817481994,0.0,0.700628936290741,0.0,0.0,5.0,12.0,3.0,0.0,0.0,0.1609445363283157,-4.006099700927734
JSIRBFHDCFHBPL-UHFFFAOYSA-N,JSIRBFHDCFHBPL,CC1CCN(C(=S)NC(=O)c2ccccc2)CC1,geom_drugs,True,batch4,-5.183752536773682,0.2848265767097473,3.8143157958984375,4.839962482452393,1.7450345754623413,0.8804587721824646,1.0,0.8276538848876953,0.5555555820465088,0.0,2.1584818363189697,0.0,0.0,6.420464038848877,0.0577646493911743,0.0,0.4821968972682953,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.1410288512706756,-5.183752536773682
JSLDLCGKZDUQSH-UHFFFAOYSA-N,JSLDLCGKZDUQSH,COC(=O)C1CC23C=CCN4CCC5(c6ccccc6NC15C2C)C43,geom_drugs,True,batch4,-4.472499370574951,0.2236174643039703,4.888119220733643,5.02786922454834,0.9167786240577698,1.1189104318618774,0.9069556593894958,0.8195165395736694,0.4000000059604645,1.0,1.934913754463196,0.0,0.0141659341752529,5.859486103057861,0.3062568604946136,0.0830179378390312,0.6249879598617554,0.0,0.0,6.0,14.0,1.0,2.0,0.0,0.1745350658893585,-4.472499370574951
JSNLXSVLOIAAEQ-UHFFFAOYSA-N,JSNLXSVLOIAAEQ,O=C(NCc1ccccc1)c1ccc(Cl)nc1,geom_drugs,True,batch4,-5.8779120445251465,0.3552414774894714,1.5295389890670776,3.03082537651062,2.493241786956787,0.7699785232543945,1.0,1.0,0.8823529481887817,0.0,2.404626846313477,0.0,0.0,3.329107522964477,0.0,0.0,0.6335328817367554,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.1340308934450149,-5.8779120445251465
JSPWKXVREJVMOS-UHFFFAOYSA-N,JSPWKXVREJVMOS,COc1ccc(NC2=Nc3ccccc3CC2)cc1,geom_drugs,True,batch4,-6.132147789001465,0.2870745658874511,2.327026128768921,3.442095994949341,2.845064163208008,0.8551397919654846,1.0,1.0,0.6842105388641357,1.0,2.020822525024414,0.0,0.0,3.364979982376098,0.5618612170219421,0.0,1.0,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1430249661207199,-6.132147789001465
JSQIBWOMRIOWLQ-UHFFFAOYSA-N,JSQIBWOMRIOWLQ,CN(C)C(=S)NC(=O)C12CC3CC(C)(CC(C)(C3)C1)C2,geom_drugs,True,batch4,-5.747499942779541,0.2437698543071746,2.7596492767333984,2.383024215698242,1.9710636138916016,1.022738337516785,1.0,1.0,0.75,1.0,2.0850930213928223,0.0,0.0,3.277073860168457,0.5796728730201721,0.0,0.3906050622463226,0.0,0.0,15.0,32.0,2.0,2.0,0.0,0.2200846076011657,-5.747499942779541
JTDXEDKSUCAFEG-JLHYYAGUSA-N,JTDXEDKSUCAFEG,S=C(N/N=C/c1ccccc1)N1CCOCC1,geom_drugs,True,batch4,-5.75819206237793,0.3236973583698272,0.2919511198997497,1.4795414209365845,3.2846274375915527,0.8119570016860962,1.0,1.0,0.8823529481887817,0.0,2.3428709506988525,0.0,0.0,2.398545503616333,0.223900482058525,0.0,0.3636378943920135,0.0,0.0,5.0,21.0,4.0,1.0,0.0,0.1498890519142151,-5.75819206237793
JTFRBSRLWXPUIL-UHFFFAOYSA-N,JTFRBSRLWXPUIL,Cc1ccc(CSC2=NCCN2C(=O)C2CC2)cc1,geom_drugs,True,batch4,-4.946276664733887,0.269036591053009,3.0202670097351074,3.1534013748168945,1.227203130722046,0.9194551706314088,1.0,0.9970521926879884,0.6842105388641357,1.0,2.089628219604492,0.0,0.0185087472200393,5.090362071990967,0.2500840425491333,0.0904464349150657,1.0,0.0,0.0,11.0,20.0,2.0,0.0,0.0,0.1551417559385299,-4.946276664733887
JTLAUVJRBJMZMW-UHFFFAOYSA-N,JTLAUVJRBJMZMW,CC1=NN(C(=S)Nc2ccccc2)C(c2ccccc2)C1,geom_drugs,True,batch4,-4.029462814331055,0.2296745330095291,4.200362682342529,4.158792018890381,1.1653335094451904,0.9733046889305116,0.8825435638427734,0.6460495591163635,0.4761904776096344,0.0,2.595622301101685,0.0,0.0,4.520530223846436,0.2376204133033752,0.0,0.9857161641120912,0.0,0.0,7.0,12.0,2.0,1.0,0.0,0.1698683500289917,-4.029462814331055
JTPLWEDCOMLFRD-UHFFFAOYSA-N,JTPLWEDCOMLFRD,O=[N+]([O-])c1ccc(Nc2ccccc2F)nc1,geom_drugs,True,batch4,-6.393560409545898,0.4166460037231445,1.6343761682510376,1.3116121292114258,2.751516342163086,0.690609335899353,1.0,1.0,0.8235294222831726,0.0,2.271068572998047,0.0,0.0,3.640010118484497,0.6528840661048889,0.0,0.6960816383361816,0.0,0.0,1.0,19.0,2.0,1.0,0.0537333339452743,0.1213773861527443,-6.393560409545898
JTXZPDDOQMSABQ-UHFFFAOYSA-N,JTXZPDDOQMSABQ,Cc1cc(C)c(C#N)c(Sc2ccccc2N)n1,geom_drugs,True,batch4,-4.76635217666626,0.2991586029529571,3.4699299335479736,2.4936845302581787,1.9719597101211548,0.8326308131217957,0.9563053250312804,0.6938678622245789,0.6111111044883728,0.0,2.2555389404296875,0.0,0.0,2.498520612716675,0.5295847654342651,0.0,0.6790342330932617,0.0,0.0,5.0,12.0,2.0,1.0,0.0299999993294477,0.1355202496051788,-4.76635217666626
JUDAWJUTOSWUMX-UHFFFAOYSA-N,JUDAWJUTOSWUMX,CCc1ccccc1NC(=O)N1CCCc2ccccc21,geom_drugs,True,batch4,-5.508866786956787,0.2675122022628784,2.2919375896453857,3.5608506202697754,2.1622493267059326,0.969261646270752,1.0,1.0,0.8095238208770752,0.0,2.238587617874145,0.0,0.0174444057047367,3.914707899093628,0.198364183306694,0.0396411642432212,0.6252171993255615,0.0,0.0,9.0,26.0,3.0,1.0,0.0,0.2641226649284363,-5.508866786956787
JUDKOGFHZYMDMF-CQSZACIVSA-O,JUDKOGFHZYMDMF,Oc1cc2c(cc1O)[C@@H](c1ccccc1)C[NH2+]CC2,geom_drugs,True,batch4,-6.903676509857178,0.2836612164974212,4.032875061035156,5.121738910675049,2.3796937465667725,0.8698781132698059,0.984786093235016,0.8973469734191895,0.5263158082962036,2.0,1.608733892440796,0.0,0.0396156571805477,5.434351921081543,0.3260544836521148,0.1380072832107544,0.7801752090454102,0.0,0.0,4.0,18.0,1.0,2.0,0.0,0.2075708955526352,-6.903676509857178
JUDKOGFHZYMDMF-UHFFFAOYSA-O,JUDKOGFHZYMDMF,Oc1cc2c(cc1O)C(c1ccccc1)C[NH2+]CC2,geom_drugs,True,batch4,-6.903676509857178,0.283565878868103,4.032875061035156,5.121738910675049,2.3796937465667725,0.8700788617134094,0.984786093235016,0.8973469734191895,0.5263158082962036,2.0,1.608733892440796,0.0,0.0396156571805477,5.434351921081543,0.3260544836521148,0.1380072832107544,0.7801752090454102,0.0,0.0,4.0,18.0,1.0,2.0,0.0,0.2075708955526352,-6.903676509857178
JUEAFDHIWLJVJJ-UHFFFAOYSA-N,JUEAFDHIWLJVJJ,N#CC1CC(c2ccccc2)Nc2cc(Cl)ccc2N1,geom_drugs,True,batch4,-5.742022514343262,0.2652079164981842,3.7426917552948,4.479193687438965,1.5959166288375854,0.9052903056144714,1.0,0.8811323046684265,0.6000000238418579,1.0,1.9624617099761963,0.0,0.0,4.557368278503418,0.0,0.0,0.3323590159416199,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1785411089658737,-5.742022514343262
JUECNSKYWLRYQE-UHFFFAOYSA-N,JUECNSKYWLRYQE,COCCCNC(=O)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch4,-5.2825775146484375,0.3517671227455139,0.3780525326728821,2.042987823486328,3.132354974746704,0.7743656039237976,1.0,1.0,0.8947368264198303,0.0,2.421402931213379,0.0,0.0,1.344882845878601,0.7010318040847778,0.0,1.0,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.2772436439990997,-5.2825775146484375
JUPIDLYUQINAID-UHFFFAOYSA-N,JUPIDLYUQINAID,N#Cc1c2c(c(=S)n(-c3ccccc3)c1N)CCCC2,geom_drugs,True,batch4,-3.960559129714966,0.2175723016262054,5.291273593902588,5.678330421447754,1.117304444313049,0.9140645265579224,0.8209277987480164,0.6460495591163635,0.449999988079071,1.0,1.8269230127334597,0.0,0.0,4.88613748550415,0.4098008871078491,0.0,1.0,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.2113686650991439,-3.960559129714966
JUVFMSVZORZASG-UHFFFAOYSA-O,JUVFMSVZORZASG,C[NH2+]Cc1ccccc1OCc1ccc(F)cc1,geom_drugs,True,batch4,-5.355457305908203,0.2989297807216644,2.880977153778076,3.888808727264404,1.9466787576675413,0.8383369445800781,0.977983057498932,0.8961308598518372,0.6111111044883728,1.0,1.774569034576416,0.0,0.0174106582999229,5.509362697601318,0.0,0.1320946514606475,1.0,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1419883221387863,-5.355457305908203
JVUIIZYAJVJVIZ-UHFFFAOYSA-N,JVUIIZYAJVJVIZ,O=C(Nc1ccccc1F)c1coc(=O)c(Br)c1,geom_drugs,True,batch4,-6.25226354598999,0.3734810054302215,1.5462454557418823,1.2629690170288086,2.6132187843322754,0.7644157409667969,1.0,1.0,0.7777777910232544,0.0,2.4470252990722656,0.0,0.0306622814387083,4.5814313888549805,0.7428432703018188,0.0494084581732749,0.6543107628822327,0.0,0.0,0.0,18.0,2.0,2.0,0.0,0.1262291371822357,-6.25226354598999
JXDKRENUYDTXIY-UHFFFAOYSA-N,JXDKRENUYDTXIY,Cc1c(Cl)cccc1NC(=S)NC1CCCC1,geom_drugs,True,batch4,-5.875275611877441,0.2824862599372864,2.633699893951416,2.567586898803711,2.309281826019287,0.8640286922454834,1.0,0.8333140015602112,0.7058823704719543,1.0,1.7002639770507812,0.0,0.0,3.0461370944976807,0.4644995033740997,0.0,0.751695990562439,1.0,0.3570150434970855,7.0,15.0,2.0,2.0,0.0,0.1353773474693298,-5.875275611877441
JXJWUGYSTWEARC-UHFFFAOYSA-N,JXJWUGYSTWEARC,COc1ccc2c(c1)C(=NO)c1cc(OC)ccc1-2,geom_drugs,True,batch4,-4.728594303131104,0.3090331852436065,4.2080841064453125,4.886843681335449,1.66484272480011,0.813734769821167,0.9369208812713624,0.8195165395736694,0.5789473652839661,0.0,2.2343101501464844,0.0,0.0051880814135074,6.97507905960083,0.3573386073112488,0.182942047715187,0.692590594291687,0.0,0.0,2.0,15.0,2.0,1.0,0.0,0.1869168728590011,-4.728594303131104
JXKGRWTUSHVHIN-UHFFFAOYSA-N,JXKGRWTUSHVHIN,Cc1ccc(N=C2N=C(N)c3ccccc32)cc1C,geom_drugs,True,batch4,-5.947227478027344,0.3238344192504883,2.737536907196045,3.5527169704437256,1.9360584020614624,0.8476845622062683,1.0,1.0,0.7368420958518982,2.0,1.6907095909118652,0.0,0.0948231294751167,3.528198480606079,0.5049923658370972,0.0974112749099731,1.0,0.0,0.0,5.0,21.0,2.0,0.0,0.0,0.0617331229150295,-5.947227478027344
JXMJBVYFPATXES-UHFFFAOYSA-N,JXMJBVYFPATXES,Cn1ncc(Cl)c1C(=O)Nc1ccc(Cl)cn1,geom_drugs,True,batch4,-4.872314929962158,0.3423271775245666,2.6595242023468018,3.292253494262696,1.699795484542847,0.7507670521736145,0.8865653276443481,0.6817218661308289,0.6470588445663452,0.0,2.169405698776245,0.0,0.0,4.17308521270752,0.2947027683258056,0.0,0.1707514524459839,0.0,0.0,4.0,11.0,3.0,1.0,0.0,0.1725538820028305,-4.872314929962158
JXWBKQHWEZYINP-ZROIWOOFSA-N,JXWBKQHWEZYINP,Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1C,geom_drugs,True,batch4,-5.4445013999938965,0.2990446984767914,3.131474018096924,3.2755661010742188,1.1235798597335815,0.8514981865882874,1.0,1.0,0.6111111044883728,0.0,2.104839563369751,0.0,0.0,2.4663503170013428,0.7626001238822937,0.0,1.0,0.0,0.0,4.0,21.0,1.0,1.0,0.0,0.1298884451389312,-5.4445013999938965
JXWHYNVISYCBCO-UHFFFAOYSA-N,JXWHYNVISYCBCO,CCCCc1[nH]c(=O)c(C#N)c2c1CCCC2,geom_drugs,True,batch4,-5.106669425964356,0.2459324598312378,4.435317516326904,4.959181308746338,1.3603569269180298,0.8186092972755432,0.747119128704071,0.5422756671905518,0.5882353186607361,1.0,1.7315512895584106,0.0,0.0,3.6545562744140634,0.3747413158416748,0.0,1.0,0.0,0.0,1.0,8.0,3.0,1.0,0.0,0.1314843744039535,-5.106669425964356
JYBNWGVWIAGPQT-UHFFFAOYSA-O,JYBNWGVWIAGPQT,C[NH+]1CCc2nc3ccc(F)cc3c(C(N)=O)c2C1,geom_drugs,True,batch4,-5.807900905609131,0.2720770835876465,4.180899143218994,4.559812068939209,1.2724043130874634,0.8237419128417969,0.8538526296615601,0.7923569679260254,0.5789473652839661,1.0,2.078680992126465,0.0,0.0063638119027018,6.733320236206055,0.4944919049739837,0.1442742198705673,1.0,0.0,0.0,2.0,12.0,1.0,1.0,0.0017500000540167,0.4080908596515655,-5.807900905609131
JYMHEECFNDFQSX-UHFFFAOYSA-N,JYMHEECFNDFQSX,O=C(Nc1ccccn1)C(=O)N1CCCCC1,geom_drugs,True,batch4,-5.94120454788208,0.3599507212638855,0.8044720888137817,2.2369956970214844,3.1412441730499268,0.7721003293991089,1.0,1.0,0.8823529481887817,0.0,2.266641855239868,0.0,0.0142069989815354,1.8172547817230225,0.2438535988330841,0.0458272099494934,1.0,0.0,0.0,8.0,21.0,5.0,2.0,0.0383333340287208,0.2729077637195587,-5.94120454788208
JYSGFMAMKCAGON-UHFFFAOYSA-N,JYSGFMAMKCAGON,O=C(NCc1cccnc1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-5.4071946144104,0.3003378212451935,3.1020660400390625,4.125180721282959,2.9793477058410645,0.8322293758392334,1.0,0.8454599976539612,0.6000000238418579,1.0,2.0892062187194824,0.0,1.3049813787802124e-05,8.140951156616211,0.0,0.0116746081039309,0.7247591614723206,0.0,0.0,6.0,16.0,3.0,0.0,0.0,0.118528313934803,-5.4071946144104
JZDMADFZMXFNLP-UHFFFAOYSA-N,JZDMADFZMXFNLP,CC1Cc2ccccc2N1C(=S)NC(=O)c1ccco1,geom_drugs,True,batch4,-4.148758888244629,0.2236302942037582,4.881289482116699,5.759087562561035,2.9171996116638184,0.8966308236122131,0.7813069820404053,0.7198113203048706,0.449999988079071,0.0,2.286954402923584,0.0,0.0,7.7958760261535645,0.0,0.0,0.5143313407897949,0.0,0.0,1.0,13.0,1.0,0.0,0.0,0.1441551297903061,-4.148758888244629
JZDMZJKOTLJYSI-UHFFFAOYSA-N,JZDMZJKOTLJYSI,COC(=O)Cc1cc(=O)n(-c2ccccc2)[nH]1,geom_drugs,True,batch4,-4.970058917999268,0.3749189674854278,2.382031202316284,3.566636085510254,2.4765870571136475,0.7414193749427795,1.0,0.7198113203048706,0.7647058963775635,1.0,1.7797223329544067,0.0,0.014847288839519,1.1134127378463743,0.7810170650482178,0.0440920256078243,1.0,0.0,0.0,5.0,13.0,5.0,2.0,0.0681666657328605,0.1448145359754562,-4.970058917999268
JZFBCXGTJRQYPK-UHFFFAOYSA-N,JZFBCXGTJRQYPK,Cc1[nH]nc2c1C(c1cccs1)C1=C(CCCC1=O)N2,geom_drugs,True,batch4,-5.058920383453369,0.2497776299715042,4.096255302429199,3.3236093521118164,1.822696566581726,0.8896057605743408,0.9150460958480836,0.7716982960700989,0.5,1.0,1.8365525007247925,0.0,0.0,3.438735008239746,0.3184019029140472,0.0,0.3516888618469238,1.0,0.5695421695709229,7.0,15.0,2.0,2.0,0.0,0.1678892523050308,-5.058920383453369
JZKVNBRLAAMKTA-UHFFFAOYSA-O,JZKVNBRLAAMKTA,Cc1cccc(NC(=O)C[n+]2cccc(C)c2)c1,geom_drugs,True,batch4,-5.613461017608643,0.3032409846782684,0.8710455894470215,2.401747465133667,3.165341854095459,0.8440430164337158,1.0,1.0,0.9444444179534912,0.0,2.361154556274414,0.0,0.0,2.3421943187713623,0.0,0.0,0.4912671446800232,0.0,0.0,2.0,24.0,3.0,1.0,0.0,0.1330004334449768,-5.613461017608643
JZNCCSXXPQMODA-UHFFFAOYSA-O,JZNCCSXXPQMODA,c1ccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)nc1,geom_drugs,True,batch4,-6.592947483062744,0.302776575088501,1.914228558540344,3.271493673324585,2.3499414920806885,0.877476692199707,1.0,1.0,0.8333333134651184,0.0,2.2142624855041504,0.0,0.0369738154113292,4.691648960113525,0.0,0.1289740353822708,0.474740207195282,0.0,0.0,11.0,30.0,2.0,1.0,0.0,0.2022625505924224,-6.592947483062744
JZPBFJRYSVALGV-UHFFFAOYSA-N,JZPBFJRYSVALGV,C=CCNC(=O)c1ccc(-n2cccc2)cc1,geom_drugs,True,batch4,-5.264119625091553,0.3392429053783417,1.0197218656539917,1.9641109704971316,3.373602867126465,0.7775770425796509,1.0,0.9929835200309752,0.8235294222831726,1.0,2.008536577224731,0.0,0.0,4.142230033874512,0.292687714099884,0.0,0.7364475727081299,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.1973722726106643,-5.264119625091553
KACWEMYQLYXRGK-UHFFFAOYSA-N,KACWEMYQLYXRGK,COc1ccccc1NC(=O)N1CCOCC1,geom_drugs,True,batch4,-5.8695807456970215,0.3676038682460785,0.4482212662696838,2.1787309646606445,3.137967824935913,0.7781218886375427,1.0,1.0,1.0,0.0,2.2952888011932373,0.0,0.0417498238384723,2.856386661529541,0.6505618095397949,0.0430005453526973,0.8284722566604614,0.0,0.0,3.0,25.0,5.0,3.0,0.0,0.2354182749986648,-5.8695807456970215
KAIRVJFUFXBNAY-UHFFFAOYSA-N,KAIRVJFUFXBNAY,Nc1c(Br)c(=O)[nH]c(=O)n1-c1ccc(F)cc1,geom_drugs,True,batch4,-6.872985363006592,0.4063254296779632,0.1574224531650543,1.6230045557022097,3.3899171352386475,0.7157276272773743,1.0,0.9950403571128844,1.0,0.0,2.2009437084198,0.0,0.0173525959253311,2.2269482612609863,0.2201900035142898,0.0439739152789115,0.5849146842956543,0.0,0.0,4.0,15.0,5.0,1.0,0.3479999899864197,0.245988667011261,-6.872985363006592
KARPAFCPKLMQFH-UHFFFAOYSA-N,KARPAFCPKLMQFH,CCCn1c(CCc2ccccc2)n[nH]c1=S,geom_drugs,True,batch4,-5.859505653381348,0.3065820336341858,1.7747011184692385,2.965526342391968,2.8222765922546387,0.8383656144142151,1.0,1.0,0.8823529481887817,0.0,2.122556686401367,0.0,0.0,4.490281581878662,0.3549103438854217,0.0,1.0,0.0,0.0,5.0,22.0,3.0,1.0,0.0,0.1266553252935409,-5.859505653381348
KATKJPXWRKSTEY-UHFFFAOYSA-N,KATKJPXWRKSTEY,O=C(Nc1ccc(Cl)cc1)Nc1ccccn1,geom_drugs,True,batch4,-5.517016410827637,0.3912378549575805,2.4179458618164062,3.638031005859375,1.9953476190567017,0.7494767308235168,1.0,0.7198113203048706,0.7058823704719543,0.0,2.180274724960327,0.0,0.0433522909879684,3.5082600116729736,0.3425408899784088,0.0443945005536079,0.5629897713661194,0.0,0.0,3.0,13.0,4.0,1.0,0.0,0.1474607735872268,-5.517016410827637
KBCIQWVWQUKGQV-UHFFFAOYSA-N,KBCIQWVWQUKGQV,S=C(NCC1CCCO1)Nc1ccc(Cl)cc1,geom_drugs,True,batch4,-4.618900775909424,0.3063931763172149,0.918731689453125,2.517366409301758,2.9680938720703125,0.8386809825897217,1.0,1.0,0.8823529481887817,0.0,2.2654082775115967,0.0,0.0,2.076754570007324,0.0,0.0,0.8717955350875854,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.1593327075242996,-4.618900775909424
KBFHHQLOARDYNL-UHFFFAOYSA-O,KBFHHQLOARDYNL,CCOC(=O)C1=C(c2ccccc2)[NH+]2CCN=C2S1,geom_drugs,True,batch4,-2.9719367027282715,0.2021767199039459,5.748517990112305,6.560912132263184,1.9211106300354004,0.8705089688301086,0.5615531206130981,0.3250591158866882,0.3157894611358642,0.0,2.37634015083313,0.0,0.0498887300491333,4.72360372543335,0.3110161125659942,0.0891336575150489,0.3882240355014801,0.0,0.0,1.0,7.0,2.0,0.0,0.0,0.1344580054283142,-2.9719367027282715
KBLAGFGRWPUXJS-UHFFFAOYSA-N,KBLAGFGRWPUXJS,ClCC1NCC(c2ccccc2Cl)c2c1[nH]c1ccccc21,geom_drugs,True,batch4,-5.338030815124512,0.2502782344818115,4.005825519561768,4.451730251312256,1.5686988830566406,1.0145663022994995,0.9807174205780028,0.8932783007621765,0.5,0.0,2.1854324340820312,0.0,0.0015776540385559,7.120219707489014,0.1088846921920776,0.1471006274223327,0.8968278765678406,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.0844900980591774,-5.338030815124512
KBLBPNMXNOXIFH-UHFFFAOYSA-N,KBLBPNMXNOXIFH,COC(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F,geom_drugs,True,batch4,-6.057610034942627,0.3237817585468292,1.7803196907043457,3.297241449356079,2.4757838249206543,0.8189533948898315,1.0,0.9715290665626526,0.8500000238418579,0.0,2.2479426860809326,0.0,0.0108001343905925,1.2797900438308716,0.8153783082962036,0.0271495413035154,0.8410883545875549,0.0,0.0,7.0,18.0,5.0,2.0,0.0355000011622905,0.2480726838111877,-6.057610034942627
KBNUSICRUXGHRJ-WJDWOHSUSA-N,KBNUSICRUXGHRJ,C/C(=N/NC(=O)c1ccncc1)c1ccccc1,geom_drugs,True,batch4,-5.167186260223389,0.3185106515884399,4.610342502593994,4.146982669830322,0.9378214478492736,0.8004874587059021,0.9465764760971068,0.7976417541503906,0.5555555820465088,0.0,2.343546867370605,0.0,0.0,5.450518608093262,0.5382561683654785,0.0,0.5997201800346375,0.0,0.0,2.0,16.0,2.0,0.0,0.0,0.1888229846954345,-5.167186260223389
KBPFLXIUTRAXJS-UHFFFAOYSA-N,KBPFLXIUTRAXJS,Cc1cccnc1NC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch4,-5.640856742858887,0.3611781299114227,2.324735403060913,3.718218326568604,2.168622732162476,0.7739068269729614,1.0,0.8454599976539612,0.7222222089767456,0.0,2.1110944747924805,0.0,0.0201089493930339,3.719926595687866,0.0,0.0430298037827014,0.4872239232063293,0.0,0.0,6.0,15.0,4.0,0.0,0.0,0.1343317925930023,-5.640856742858887
KBZFTZJYMLOYLC-UHFFFAOYSA-N,KBZFTZJYMLOYLC,CC1C(c2ccccc2)=[N+]([O-])C2(CCCCC2)N1O,geom_drugs,True,batch4,-5.906703472137451,0.3438284695148468,2.3500008583068848,1.9928975105285645,2.111682415008545,0.895569920539856,1.0,1.0,0.7894737124443054,0.0,2.152844190597534,0.0,0.1447266042232513,3.189664363861084,0.0,0.1447304636240005,0.5671525001525879,1.0,0.3689480721950531,9.0,23.0,4.0,2.0,0.0,0.249101459980011,-5.906703472137451
KCCWVCWWRHTFCT-UHFFFAOYSA-N,KCCWVCWWRHTFCT,O=C(Nc1ccon1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch4,-5.514829635620117,0.3948870003223419,3.089714288711548,3.5444347858428955,1.3734370470046997,0.7407885193824768,1.0,0.7692810893058777,0.7058823704719543,0.0,2.201270341873169,0.0,0.0358688794076442,4.1011457443237305,0.4196376204490661,0.0439426712691783,0.6507883071899414,0.0,0.0,3.0,12.0,3.0,1.0,0.0715999975800514,0.4416714906692505,-5.514829635620117
KCEKBUJLKKSISN-UHFFFAOYSA-N,KCEKBUJLKKSISN,Cc1cc(C)n(CNc2nc(C(F)(F)F)cs2)n1,geom_drugs,True,batch4,-5.66709566116333,0.3348106145858764,2.249471664428711,3.594374418258667,2.765686273574829,0.7833405137062073,1.0,0.8973469734191895,0.7777777910232544,1.0,1.9375557899475095,0.0,0.0001128660442191,7.171187400817871,0.0762238875031471,0.0116368373855948,0.4135776460170746,0.0,0.0,7.0,18.0,4.0,1.0,0.0,0.3059181869029999,-5.66709566116333
KCONBCAFNVTJDZ-UHFFFAOYSA-N,KCONBCAFNVTJDZ,Cc1cc(C)c2c(c1)NC(c1cc3c(cc1Br)OCO3)C1CC=CC21,geom_drugs,True,batch4,-4.902804851531982,0.2166570276021957,4.928070068359375,5.525778770446777,1.243795394897461,1.139641523361206,0.9053905010223388,0.7935730814933777,0.4399999976158142,1.0,1.868527173995972,0.0,0.0,2.24667763710022,0.1647719293832779,0.0,0.7390775084495544,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.1475475579500198,-4.902804851531982
KCQODRPHVULWMO-UHFFFAOYSA-N,KCQODRPHVULWMO,Cc1cc(=O)[nH]c(Nc2cccc(C(F)(F)F)c2)n1,geom_drugs,True,batch4,-6.030519962310791,0.3511663377285003,3.207804918289185,3.8710687160491934,1.5662921667099,0.7756559252738953,1.0,0.7457547783851624,0.6315789222717285,0.0,2.1986851692199707,0.0,0.0009232710581272,6.310147762298584,0.5025133490562439,0.0103648733347654,0.7268210053443909,0.0,0.0,5.0,14.0,4.0,1.0,0.0,0.1156700998544693,-6.030519962310791
KCXDIIFZTRAZDV-UHFFFAOYSA-N,KCXDIIFZTRAZDV,c1ccc2c(CN3CCCCCCC3)c[nH]c2c1,geom_drugs,True,batch4,-6.149781703948975,0.2869020402431488,4.195328235626221,3.8095428943634033,0.860002875328064,0.8882580399513245,0.9328991174697876,0.8195165395736694,0.5555555820465088,2.0,1.6812998056411743,0.0,0.093599334359169,4.2594146728515625,0.5457676649093628,0.1239171400666236,1.0,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1794792562723159,-6.149781703948975
KDIUXLDOFBPLPL-UHFFFAOYSA-N,KDIUXLDOFBPLPL,COC(=O)c1sccc1NC(=O)c1cccs1,geom_drugs,True,batch4,-4.250679969787598,0.3716053664684295,2.9702908992767334,3.678609371185303,1.8110047578811648,0.7611756324768066,1.0,0.7676295638084412,0.7647058963775635,0.0,2.31154727935791,0.0,0.0207125879824161,5.013644695281982,0.3888233304023742,0.0471374727785587,0.7314974069595337,0.0,0.0,2.0,12.0,3.0,2.0,0.0,0.153655543923378,-4.250679969787598
KDNSKCVKDHPSNJ-UHFFFAOYSA-N,KDNSKCVKDHPSNJ,Cc1noc(N)c1C(=O)Nc1ccccc1F,geom_drugs,True,batch4,-6.214319705963135,0.3616082072257995,2.816491842269897,4.040604114532471,2.7218575477600098,0.7095913887023926,0.9138299822807312,0.7704821825027466,0.6470588445663452,2.0,1.902187466621399,0.0,0.0,4.3918633460998535,0.0,0.0,0.7432441115379333,0.0,0.0,1.0,14.0,2.0,1.0,0.1410000026226043,0.1426153779029846,-6.214319705963135
KDSPAJGYNQKDIZ-UHFFFAOYSA-N,KDSPAJGYNQKDIZ,CCOC(=O)c1cc2c(=O)[nH]ccc2nc1C,geom_drugs,True,batch4,-5.510100364685059,0.3929750919342041,2.7783610820770264,3.761457920074463,1.910880446434021,0.7357993125915527,1.0,0.7416861057281494,0.7647058963775635,0.0,2.2666335105896,0.0,0.0227106604725122,4.943975925445557,0.412438154220581,0.0485792905092239,0.8171619772911072,0.0,0.0,3.0,12.0,4.0,2.0,0.1606666594743728,0.128008559346199,-5.510100364685059
KDWCKGOSODDQET-UHFFFAOYSA-N,KDWCKGOSODDQET,COc1ccc(C23NCCN2C(=O)c2ccccc23)cc1,geom_drugs,True,batch4,-5.7141289710998535,0.3221107721328735,3.4472835063934326,4.470118522644043,2.04024600982666,0.9133763313293456,1.0,0.9192217588424684,0.5714285969734192,0.0,2.193959474563598,0.0,0.1101222783327102,4.405653953552246,0.5678145885467529,0.1583791226148605,1.0,0.0,0.0,4.0,16.0,2.0,2.0,0.0,0.1634962856769561,-5.7141289710998535
KDYJZZRGSCMQNQ-UHFFFAOYSA-N,KDYJZZRGSCMQNQ,COC(=O)c1ccccc1NC(=O)c1ccco1,geom_drugs,True,batch4,-3.999096393585205,0.3099671304225921,4.505773544311523,3.513271808624268,1.8096652030944824,0.7591111063957214,0.8015096187591553,0.5463443398475647,0.5555555820465088,1.0,1.935068726539612,0.0,0.0125397881492972,5.502691268920898,0.5751636624336243,0.0472051575779914,0.620509684085846,1.0,0.9979495406150818,7.0,10.0,4.0,3.0,0.1138666644692421,0.1652610599994659,-3.999096393585205
KEEPUOQJKDMRFV-UHFFFAOYSA-N,KEEPUOQJKDMRFV,OC1CCCN(Cc2c3ccccc3cc3ccccc23)C1,geom_drugs,True,batch4,-5.02766227722168,0.1816321015357971,5.186156749725342,5.121052265167236,0.4814912974834442,1.0092042684555054,0.7198113203048706,0.7198113203048706,0.3636363744735718,1.0,1.9014402627944944,0.0,0.015194815583527,6.102148532867432,0.4605869948863983,0.1247823387384414,0.9696323871612548,0.0,0.0,5.0,13.0,0.0,2.0,0.0,0.346270889043808,-5.02766227722168
KEKYMYSAEWTOIF-UHFFFAOYSA-N,KEKYMYSAEWTOIF,O=S(=O)(Nc1ncccn1)c1ccc(F)cc1,geom_drugs,True,batch4,-3.5466551780700684,0.3634055554866791,3.3487203121185303,2.9694666862487797,2.7886109352111816,0.7100501656532288,0.8823896646499634,0.47258260846138,0.6470588445663452,1.0,1.8553820848464968,0.0,0.0,3.1303257942199707,0.6546206474304199,0.0,0.7088007926940918,1.0,0.509872555732727,5.0,9.0,5.0,0.0,0.1991666704416275,0.1432368904352188,-3.5466551780700684
KELBTDZOUHKALA-UHFFFAOYSA-N,KELBTDZOUHKALA,Cc1cccc(C)c1NC(=S)NCc1ccccc1,geom_drugs,True,batch4,-5.550990104675293,0.2687603235244751,2.455378293991089,3.799044132232666,2.588793992996216,0.926336944103241,1.0,1.0,0.7368420958518982,0.0,2.25972318649292,0.0,0.0,3.48664927482605,0.0,0.0,0.65544193983078,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.2470700144767761,-5.550990104675293
KETPCTZRTHXHHJ-UHFFFAOYSA-N,KETPCTZRTHXHHJ,CSc1cccc(NC(=O)c2cnccn2)c1,geom_drugs,True,batch4,-4.843558311462402,0.358007550239563,1.9004324674606323,3.3786184787750244,2.3795254230499268,0.766508936882019,1.0,0.7935730814933777,0.7647058963775635,0.0,2.206052541732788,0.0,0.0,2.1221907138824463,0.0,0.0,0.6150274872779846,0.0,0.0,2.0,12.0,4.0,1.0,0.0,0.1602531224489212,-4.843558311462402
KFAKJOPHFMOUDO-UHFFFAOYSA-N,KFAKJOPHFMOUDO,Cc1n[nH]c(=O)nc1N1CCc2ccccc2C1,geom_drugs,True,batch4,-6.541257381439209,0.332172155380249,3.388620376586914,4.210658073425293,2.1681058406829834,0.786838710308075,1.0,0.9970521926879884,0.6111111044883728,1.0,1.8534961938858032,0.0,0.000223058174015,7.5208563804626465,0.0,0.047478400170803,0.3519049882888794,0.0,0.0,8.0,20.0,1.0,1.0,0.0062666665762662,0.0635662153363227,-6.541257381439209
KFBAGTHGYGTOLK-UHFFFAOYSA-N,KFBAGTHGYGTOLK,CSc1ccccc1NC(=O)c1cc(Cl)sc1Cl,geom_drugs,True,batch4,-5.574318885803223,0.289883553981781,0.3068417012691498,1.9587730169296265,3.122933864593506,0.8693619966506958,1.0,1.0,1.0,0.0,2.2109181880950928,0.0,0.0,2.27687931060791,0.9645270109176636,0.0,1.0,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1527140587568283,-5.574318885803223
KFHUJGLDASPBLW-UHFFFAOYSA-N,KFHUJGLDASPBLW,C=C1SC(Nc2c(C)cc(C)cc2C)=NC12CCCCC2,geom_drugs,True,batch4,-5.562494277954102,0.296556293964386,2.8578834533691406,2.153951644897461,2.183279037475586,1.0531039237976074,1.0,1.0,0.6666666865348816,0.0,2.1852328777313232,0.0,0.0988192409276962,2.373058795928955,0.6767035126686096,0.1172431856393814,0.448080837726593,0.0,0.0,9.0,23.0,2.0,0.0,0.0,0.096588522195816,-5.562494277954102
KFJOXKURXCUJSA-UHFFFAOYSA-N,KFJOXKURXCUJSA,CSc1ccccc1C(=O)Nc1c(C)cccc1C,geom_drugs,True,batch4,-5.089672088623047,0.2625467479228973,3.602349042892456,3.621645212173462,0.9525879621505736,0.9134050011634828,1.0,0.9711086750030518,0.6315789222717285,1.0,1.9501527547836304,0.0,0.0,4.354121685028076,0.3555127084255218,0.0,0.2077667117118835,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.1948590129613876,-5.089672088623047
KFYULSKYCTVXKZ-UHFFFAOYSA-N,KFYULSKYCTVXKZ,CN1CCN(NC(=O)c2ccc(F)cc2)CC1,geom_drugs,True,batch4,-5.506104946136475,0.403070867061615,0.2431900203227996,1.9059929847717283,3.314922571182251,0.7847741842269897,1.0,1.0,0.8823529481887817,0.0,2.4100875854492188,0.0,0.1320353746414184,3.5133533477783203,0.8103808760643005,0.1353166252374649,1.0,0.0,0.0,4.0,22.0,4.0,1.0,0.0,0.1520119905471801,-5.506104946136475
KFZCQMNYMHQNHK-UHFFFAOYSA-N,KFZCQMNYMHQNHK,CC(C)(C)c1ccccc1NC(=S)NC1CCCC1,geom_drugs,True,batch4,-5.143519401550293,0.2569606602191925,3.383190155029297,4.369178295135498,1.9519613981246948,0.9887312054634094,1.0,0.8017104268074036,0.5263158082962036,0.0,2.2688724994659424,0.0,0.0,3.755645036697388,0.0,0.0,0.7417712211608887,0.0,0.0,10.0,18.0,2.0,2.0,0.0,0.2782966494560241,-5.143519401550293
KGQKHXLZAPEAMB-UHFFFAOYSA-N,KGQKHXLZAPEAMB,COc1ccc(C(=O)c2cnc[nH]2)cc1OC,geom_drugs,True,batch4,-6.517571449279785,0.3772665858268738,1.7667838335037231,3.235935926437378,2.5452663898468018,0.7426236271858215,1.0,0.8932783007621765,0.8235294222831726,0.0,2.1444525718688965,0.0,0.0,2.7989580631256104,0.0,0.0,0.5031599998474121,0.0,0.0,2.0,16.0,4.0,2.0,0.0561333335936069,0.1566250026226043,-6.517571449279785
KGUJFARQLOGYHU-UHFFFAOYSA-N,KGUJFARQLOGYHU,O=C(Nc1ccccc1C(=O)O)c1ccco1,geom_drugs,True,batch4,-4.030760288238525,0.3071671724319458,4.916070461273193,5.071057319641113,0.64082932472229,0.7019928097724915,0.6337834596633911,0.5463443398475647,0.4117647111415863,1.0,2.0272350311279297,0.0,0.0,5.421404838562012,0.4218588471412658,0.0,0.8270239233970642,0.0,0.0,0.0,10.0,1.0,2.0,0.0651333332061767,0.2181698828935623,-4.030760288238525
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KNHIEESWXQZBEJ-UHFFFAOYSA-N,KNHIEESWXQZBEJ,CN1C(=O)C(O)N=C(c2ccccc2)c2ccccc21,geom_drugs,True,batch4,-5.3546462059021,0.2514379024505615,4.024876594543457,4.085806369781494,1.090381145477295,0.8666666746139526,0.8810122013092041,0.8195165395736694,0.5,1.0,1.8339611291885376,0.0,0.0,5.628544807434082,0.4575494825839996,0.0,0.753272533416748,0.0,0.0,6.0,15.0,1.0,2.0,0.0,0.1373540461063385,-5.3546462059021
KNNXKGZUJSXAJQ-UHFFFAOYSA-N,KNNXKGZUJSXAJQ,CC(C)n1c2ccccc2c2cc([N+](=O)[O-])ccc21,geom_drugs,True,batch4,-5.235949993133545,0.2535125017166137,4.234344959259033,4.34797477722168,1.0551674365997314,0.8301361799240112,0.7674757242202759,0.59416264295578,0.5263158082962036,0.0,2.2802999019622803,0.0,0.0,3.42421293258667,0.0,0.0,0.8219947218894958,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.1264410614967346,-5.235949993133545
KNQMFWWQAFIVEZ-UHFFFAOYSA-N,KNQMFWWQAFIVEZ,Cc1noc(C(=O)NCc2ccc(F)cc2)c1Cl,geom_drugs,True,batch4,-5.589590549468994,0.3434565365314483,1.4858880043029783,3.0305726528167725,2.4535024166107178,0.7850322723388672,1.0,0.9808375239372252,0.8333333134651184,0.0,2.292976140975952,0.0,0.0,2.1865692138671875,0.0,0.0,0.4897683560848236,0.0,0.0,2.0,17.0,4.0,2.0,0.0,0.1473284363746643,-5.589590549468994
KNXZDCWCXLFCDU-UHFFFAOYSA-N,KNXZDCWCXLFCDU,CN1C(=O)SC(Nc2cccc3ccccc23)C1=O,geom_drugs,True,batch4,-6.088672161102295,0.3103676736354828,2.8357653617858887,2.390322685241699,2.060033082962036,0.8321720361709595,1.0,0.8195165395736694,0.7368420958518982,0.0,2.2422850131988525,0.0,0.0,1.7542277574539185,0.3116171956062317,0.0,1.0,0.0,0.0,4.0,15.0,4.0,1.0,0.0,0.1915696114301681,-6.088672161102295
KNZGJCCJDSVZTQ-UHFFFAOYSA-N,KNZGJCCJDSVZTQ,Oc1ccccc1CNc1ncc(Br)cc1Br,geom_drugs,True,batch4,-6.055278778076172,0.3139962553977966,0.743049144744873,2.3773393630981445,2.920238256454468,0.811526894569397,1.0,1.0,0.8823529481887817,1.0,1.8041958808898928,0.0,0.0,5.205462455749512,0.0865080580115318,0.0,0.3541256189346313,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.2265070080757141,-6.055278778076172
KOEXQOKFTROMID-UHFFFAOYSA-N,KOEXQOKFTROMID,CCN1CCCC(CO)(Cc2ccccc2)C1,geom_drugs,True,batch4,-6.4825758934021,0.2977961301803589,3.018128633499145,3.7067463397979736,1.914394736289978,0.8782795667648315,1.0,1.0,0.7058823704719543,2.0,1.932811617851257,0.0,0.0711429938673973,4.491705417633057,0.5375688076019287,0.107966125011444,1.0,0.0,0.0,9.0,23.0,1.0,2.0,0.0,0.204292744398117,-6.4825758934021
KOFHVEGIJNVLMW-UHFFFAOYSA-N,KOFHVEGIJNVLMW,O=C(Nc1ncccn1)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,-5.085145473480225,0.367396742105484,1.7992074489593506,3.262333869934082,2.3689165115356445,0.756043016910553,1.0,0.9410965442657472,0.7894737124443054,0.0,2.475029468536377,0.0,0.0021667450200766,5.832862854003906,0.4584945738315582,0.012258481234312,0.6792351603507996,0.0,0.0,0.0,16.0,4.0,0.0,0.0,0.134993702173233,-5.085145473480225
KOITVWHZYLEQLG-UHFFFAOYSA-N,KOITVWHZYLEQLG,CC(C)Oc1cc(-n2cc[nH]c2=S)c(Cl)cc1Cl,geom_drugs,True,batch4,-6.476813316345215,0.2869757413864136,2.552030086517334,3.743113040924072,2.4980387687683105,0.8756129145622253,1.0,0.85518878698349,0.7222222089767456,0.0,2.3168773651123047,0.0,0.0,1.175614833831787,0.8236095309257507,0.0,1.0,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.3191529810428619,-6.476813316345215
KOMQSCQBRRLIBG-UHFFFAOYSA-N,KOMQSCQBRRLIBG,Cn1c(CN2CCCCC2)c(C#N)c2ccccc21,geom_drugs,True,batch4,-4.538778781890869,0.3198010623455047,4.490817546844482,3.9065191745758057,0.4922980964183807,0.8954838514328003,0.9410364627838136,0.8535974025726318,0.4210526347160339,0.0,2.316990613937378,0.0,0.1240177378058433,2.456914186477661,0.7505775690078735,0.1423756182193756,1.0,0.0,0.0,5.0,19.0,1.0,2.0,0.0,0.1380592733621597,-4.538778781890869
KPMDEXHFZCOELR-UHFFFAOYSA-N,KPMDEXHFZCOELR,Cc1noc(C)c1C(=O)Nc1c(F)cc(F)cc1Br,geom_drugs,True,batch4,-5.422801494598389,0.3087402284145355,3.202425956726074,2.7389633655548096,1.6070979833602903,0.8153978586196899,0.9896485805511476,0.8463007807731628,0.6842105388641357,1.0,1.805079221725464,0.0,0.0,3.300870180130005,0.6435796022415161,0.0,0.7162032723426819,1.0,0.3273776173591614,6.0,13.0,2.0,1.0,0.0,0.1838903278112411,-5.422801494598389
KPXVMHSEGZWIOA-UHFFFAOYSA-N,KPXVMHSEGZWIOA,Oc1cccc(C=NCc2ccccc2)c1O,geom_drugs,True,batch4,-7.2771806716918945,0.3924491107463836,2.188562631607056,1.2662864923477173,2.2261435985565186,0.7557849287986755,1.0,0.94516521692276,0.7058823704719543,2.0,1.6870996952056885,0.0,0.1018200367689132,2.073298215866089,0.4478835165500641,0.1398501098155975,1.0,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1757012456655502,-7.2771806716918945
KPXWNJGVBKCXKB-UHFFFAOYSA-N,KPXWNJGVBKCXKB,CCOC(=O)c1c[nH]c2nc(C)ccc2c1=O,geom_drugs,True,batch4,-5.417327404022217,0.3778716921806335,1.7410074472427368,1.392436981201172,2.539036750793457,0.7392114400863647,1.0,0.8454599976539612,0.8235294222831726,1.0,2.0084004402160645,0.0,0.0174579676240682,2.0907247066497803,0.0,0.0474922396242618,0.4785801470279693,0.0,0.0,1.0,16.0,5.0,2.0,0.2008333355188369,0.1218285858631134,-5.417327404022217
KQBLCKSHQPNJAL-UHFFFAOYSA-O,KQBLCKSHQPNJAL,O=C(CN1C2=NCC[NH+]2c2ccccc21)c1ccco1,geom_drugs,True,batch4,-5.363950729370117,0.2699788212776184,3.948901414871216,4.712892532348633,1.9122178554534912,0.8512688279151917,0.9190678596496582,0.7457547783851624,0.550000011920929,1.0,1.9795100688934328,0.0,0.0023140176199376,6.302617073059082,0.1280981004238128,0.0513513088226318,0.6539828777313232,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1322141587734222,-5.363950729370117
KQCJDDUKJVAYSH-UHFFFAOYSA-O,KQCJDDUKJVAYSH,Cc1cccc(C(=O)OC2CC[NH+](C)CC2)c1,geom_drugs,True,batch4,-5.642655372619629,0.3207155764102936,0.1266980469226837,1.8589767217636108,3.341717481613159,0.8361290097236633,1.0,1.0,0.9411764740943908,0.0,2.1810526847839355,0.0,0.0284073147922754,1.1281949281692505,0.800877571105957,0.0830747410655021,1.0,1.0,0.816315233707428,6.0,24.0,3.0,2.0,0.0,0.1226746439933776,-5.642655372619629
KQEBBKIXFWJHCT-UHFFFAOYSA-N,KQEBBKIXFWJHCT,c1nc2nc3c(c(N4CCNCC4)n2n1)CCCC3,geom_drugs,True,batch4,-4.491451740264893,0.2620937824249267,4.634181976318359,5.031630516052246,1.4893407821655271,0.8547670245170593,0.8591373562812805,0.7976417541503906,0.4736842215061188,0.0,2.28987979888916,0.0,7.915847527328879e-05,8.43419361114502,0.1635072082281112,0.1493123024702072,0.7292436361312866,0.0,0.0,2.0,16.0,1.0,0.0,0.0,0.1909693926572799,-4.491451740264893
KQKBLFAIXFUYPZ-UHFFFAOYSA-N,KQKBLFAIXFUYPZ,O=C(NCc1ccncc1)c1cc(F)c(F)cc1Cl,geom_drugs,True,batch4,-6.216606140136719,0.3292912244796753,0.2629782855510711,1.9288280010223389,3.232229232788086,0.8040429949760437,1.0,1.0,0.9473684430122375,0.0,2.245428562164306,0.0,0.0,2.798850774765014,0.0,0.0,0.7161837816238403,0.0,0.0,7.0,21.0,3.0,1.0,0.0,0.1433281898498535,-6.216606140136719
KQMLFZCLJHMPLU-UHFFFAOYSA-N,KQMLFZCLJHMPLU,COC(=O)c1c(NC(C)=O)sc2c1CCCCC2,geom_drugs,True,batch4,-5.654862403869629,0.2969869375228882,0.9121997356414796,2.5120582580566406,2.8975026607513428,0.8555698990821838,1.0,1.0,1.0,1.0,1.6716864109039309,0.0,0.0225368756800889,3.133889675140381,0.0,0.0451230257749557,0.7118132710456848,0.0,0.0,12.0,23.0,4.0,2.0,0.0,0.4779838621616363,-5.654862403869629
KQSNHKJRWKVWEW-GORDUTHDSA-N,KQSNHKJRWKVWEW,C/C=C/C(=O)OCC(=O)Nc1ccccc1Br,geom_drugs,True,batch4,-4.2955827713012695,0.341892272233963,1.798589825630188,1.7633986473083496,2.5599570274353027,0.8008028864860535,1.0,0.8454599976539612,0.7647058963775635,0.0,2.208845376968384,0.0,0.022790377959609,3.431131601333618,0.0,0.0461935922503471,0.7414895296096802,0.0,0.0,9.0,16.0,4.0,2.0,0.0,0.1342329978942871,-4.2955827713012695
KQULFGVVJDMLEY-UHFFFAOYSA-N,KQULFGVVJDMLEY,C1CCN(Cc2nnnn2C2CCCC2)CC1,geom_drugs,True,batch4,-4.99556827545166,0.322438508272171,0.5621069669723511,2.2876248359680176,3.1220016479492188,0.8337204456329346,1.0,1.0,1.0,0.0,2.229423999786377,0.0,0.0289574544876813,4.938051700592041,0.0,0.123245820403099,0.4892714619636535,0.0,0.0,6.0,27.0,5.0,1.0,0.0,0.1234723478555679,-4.99556827545166
KRFFEXOORXKQEH-UHFFFAOYSA-N,KRFFEXOORXKQEH,CC(CC(=O)Nc1cccnc1)c1ccccc1,geom_drugs,True,batch4,-6.075600624084473,0.2987199425697326,3.5063984394073486,4.654200077056885,1.9554851055145264,0.8348386883735657,1.0,1.0,0.6666666865348816,1.0,1.802706599235535,0.0,0.0,4.69972562789917,0.316488653421402,0.0,0.6422020792961121,0.0,0.0,2.0,20.0,2.0,0.0,0.0,0.1655191779136657,-6.075600624084473
KRWNNYXEKJJWCT-UHFFFAOYSA-N,KRWNNYXEKJJWCT,CC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1C,geom_drugs,True,batch4,-6.730661392211914,0.2622116208076477,3.100253105163574,4.320605278015137,2.353214979171753,0.8866523504257202,1.0,1.0,0.6666666865348816,2.0,1.7210023403167725,0.0,0.0,4.775520324707031,0.1381747424602508,0.0,0.5089486241340637,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.2455359399318695,-6.730661392211914
KSFBLUREIPXJQB-UHFFFAOYSA-N,KSFBLUREIPXJQB,O=C(Nc1ccc(F)cc1)c1cc2c(s1)CCCC2,geom_drugs,True,batch4,-5.868695259094238,0.2883250415325165,4.07838773727417,4.890991687774658,2.696779489517212,0.852817177772522,1.0,0.8973469734191895,0.5789473652839661,1.0,2.010871171951294,0.0,0.0,5.03019905090332,0.2526569664478302,0.0,0.7199662327766418,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.1828668117523193,-5.868695259094238
KSGYHRBRJBBIDE-UHFFFAOYSA-N,KSGYHRBRJBBIDE,ONC(=Nc1cccc(C(F)(F)F)c1)c1cccnc1,geom_drugs,True,batch4,-5.406965732574463,0.2674508392810821,4.541047096252441,5.379522323608398,2.681892156600952,0.8179498314857483,0.8645704388618469,0.5722878575325012,0.5,2.0,1.932381510734558,0.0,0.0038037896156311,6.284896373748779,0.1913582235574722,0.0821290239691734,0.7354953289031982,0.0,0.0,3.0,11.0,4.0,2.0,0.0,0.1337956339120865,-5.406965732574463
KSIOYISKYGBKLA-UHFFFAOYSA-N,KSIOYISKYGBKLA,CC1=CC(C)(C)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,geom_drugs,True,batch4,-3.8212716579437256,0.2179023176431656,4.70958948135376,4.087519645690918,0.1831567585468292,1.0853619575500488,0.8673479557037354,0.7238799929618835,0.3913043439388275,0.0,2.47597599029541,0.0,0.0,5.389623641967773,0.1605413109064102,0.0,0.6056757569313049,0.0,0.0,9.0,15.0,1.0,0.0,0.0,0.1949175894260406,-3.8212716579437256
KSOFDXSGHKZFFC-UHFFFAOYSA-N,KSOFDXSGHKZFFC,CSc1ccccc1NC(=O)c1ccc(Br)s1,geom_drugs,True,batch4,-5.598714828491211,0.3106896877288818,0.6069011092185974,2.024066925048828,3.40752387046814,0.8316559195518494,1.0,1.0,0.9411764740943908,0.0,2.314008474349976,0.0,0.0,2.1307573318481445,0.2111276239156723,0.0,0.7211558818817139,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.2082461416721344,-5.598714828491211
KSXAHMHXIHFFQH-UHFFFAOYSA-N,KSXAHMHXIHFFQH,S=C(NCc1ccco1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-5.538512706756592,0.2990918457508087,0.2788677811622619,2.011399745941162,3.22976016998291,0.8514121770858765,1.0,1.0,0.8888888955116272,0.0,2.385387659072876,0.0,0.0,2.0947344303131104,0.0,0.0,0.8451117277145386,0.0,0.0,3.0,17.0,3.0,2.0,0.0,0.1916333138942718,-5.538512706756592
KTEAKLUXZUBCOY-AATRIKPKSA-N,KTEAKLUXZUBCOY,O=C(/C=C/Nc1ccc(F)cc1F)c1ccco1,geom_drugs,True,batch4,-4.639044284820557,0.3659010827541351,2.2075209617614746,3.5867483615875244,2.2653555870056152,0.7443153858184814,1.0,0.9670400023460388,0.7777777910232544,1.0,2.0604305267333984,0.0,0.0,2.358734369277954,0.0,0.0,0.547855019569397,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1846122145652771,-4.639044284820557
KTHIJTUJUXPDDZ-UHFFFAOYSA-N,KTHIJTUJUXPDDZ,COC(=O)c1c(C#N)c(N)nc2c1CCCC2,geom_drugs,True,batch4,-4.593782901763916,0.3511569499969482,4.21860933303833,4.429424285888672,1.0470750331878662,0.7516846060752869,0.9328991174697876,0.8714034557342529,0.5882353186607361,1.0,1.977400064468384,0.0,0.0177518110722303,5.162594318389893,0.4559404253959656,0.0464990325272083,0.8756169080734253,0.0,0.0,1.0,16.0,1.0,2.0,0.0966666638851165,0.1717568784952163,-4.593782901763916
KTWIROBCIXTJJZ-UHFFFAOYSA-N,KTWIROBCIXTJJZ,O=C(Nc1ncc(Cl)cc1Cl)c1c(F)cccc1Cl,geom_drugs,True,batch4,-5.58551549911499,0.3084041178226471,0.5477868318557739,2.108743190765381,3.1485037803649902,0.8353548645973206,1.0,1.0,1.0,0.0,2.363165140151977,0.0,0.0,2.5020053386688232,0.0,0.0,0.747165322303772,0.0,0.0,0.0,19.0,3.0,1.0,0.0,0.2742315828800201,-5.58551549911499
KTZLMMCIMKRYOJ-UHFFFAOYSA-N,KTZLMMCIMKRYOJ,O=C(NC(=S)Nc1cccnc1)c1cccs1,geom_drugs,True,batch4,-5.383971214294434,0.3499588072299957,1.7760995626449585,2.768014430999756,3.162551164627075,0.7640717029571533,1.0,0.6201061010360718,0.7058823704719543,1.0,2.0517501831054688,0.0,0.0,1.0946720838546753,0.7773485779762268,0.0,1.0,0.0,0.0,1.0,11.0,3.0,2.0,0.0,0.1655260175466537,-5.383971214294434
KUQWFPDSBDBWKK-UHFFFAOYSA-N,KUQWFPDSBDBWKK,CC1=Nc2ccc(C)cc2N(Cc2ccccc2)C(=O)C1,geom_drugs,True,batch4,-4.803349494934082,0.2715806066989898,4.34517765045166,4.502038955688477,1.212170124053955,0.9541505575180054,0.8591373562812805,0.7716982960700989,0.4285714328289032,0.0,2.2797718048095703,0.0,0.098838172852993,3.541481733322144,0.6461591720581055,0.1017619594931602,1.0,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1841321736574173,-4.803349494934082
KUUXVJOSGMQDOT-UHFFFAOYSA-N,KUUXVJOSGMQDOT,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O,geom_drugs,True,batch4,-4.596855163574219,0.2787297070026397,4.352238178253174,4.233713626861572,0.8292966485023499,1.172042965888977,1.0,1.0,0.5,0.0,2.246523380279541,0.0,0.0635350048542022,3.0624775886535645,0.0,0.1276722401380539,0.5072139501571655,0.0,0.0,7.0,24.0,1.0,1.0,0.0,0.1127181500196456,-4.596855163574219
KVPDHBLADVOVQH-YFHOEESVSA-N,KVPDHBLADVOVQH,COc1ccc(/C=C2\N=C(SC)NC2=O)cc1,geom_drugs,True,batch4,-5.1866559982299805,0.3525820672512054,2.907909154891968,3.6537392139434814,2.0407044887542725,0.7733333110809326,1.0,0.7198113203048706,0.7058823704719543,0.0,2.448593854904175,0.0,0.0,1.8912585973739624,0.2429454028606414,0.0,0.470732569694519,0.0,0.0,4.0,13.0,3.0,0.0,0.0,0.138542354106903,-5.1866559982299805
KVZABYNMMGAHDL-UHFFFAOYSA-N,KVZABYNMMGAHDL,O=C1NC2(CCCCCC2)N=C1c1ccc(F)cc1,geom_drugs,True,batch4,-6.745181083679199,0.2959508299827575,0.1552808284759521,1.6437218189239502,3.273831367492676,0.8572616577148438,1.0,1.0,0.9473684430122375,0.0,2.3114447593688965,0.0,0.0,0.918621063232422,0.8492918014526367,0.0,1.0,1.0,0.5748822689056396,9.0,24.0,3.0,1.0,0.0,0.1390859484672546,-6.745181083679199
KWBKDGABLRPZFS-UHFFFAOYSA-N,KWBKDGABLRPZFS,Cc1cc(C)c2c(CN3CCCCC3)cc(=O)oc2c1,geom_drugs,True,batch4,-4.200238227844238,0.2490565627813339,5.082852363586426,5.849531650543213,1.5063740015029907,0.945032238960266,0.9150930047035216,0.8276538848876953,0.4000000059604645,0.0,2.3083202838897705,0.0,0.0135317016392946,5.212286949157715,0.2683956921100616,0.0744782462716102,0.95705908536911,0.0,0.0,3.0,18.0,1.0,0.0,0.0,0.1783250868320465,-4.200238227844238
KWCGSFZYZYJEML-LZYBPNLTSA-N,KWCGSFZYZYJEML,Cc1oc(/N=C/c2ccccc2O)c(C#N)c1C,geom_drugs,True,batch4,-5.114762783050537,0.3436990678310394,2.726855754852295,3.520659208297729,1.8134106397628784,0.7847168445587158,1.0,0.86733478307724,0.7222222089767456,0.0,2.3989579677581787,0.0,0.0,3.70367693901062,0.0,0.0,0.5420286059379578,0.0,0.0,5.0,15.0,3.0,2.0,0.1190000027418136,0.1096202284097671,-5.114762783050537
KWCSXECXEHSBQV-UHFFFAOYSA-N,KWCSXECXEHSBQV,O=C(Nc1ccc(F)c(Cl)c1)c1nsc(Cl)c1Cl,geom_drugs,True,batch4,-5.286842346191406,0.3306573331356048,1.3226951360702517,2.818526029586792,2.747473955154419,0.802150547504425,1.0,0.9646228551864624,0.8888888955116272,0.0,2.5371601581573486,0.0,0.0,1.8378599882125852,0.2238862514495849,0.0,0.5848757028579712,0.0,0.0,1.0,13.0,3.0,1.0,0.0,0.1797790974378585,-5.286842346191406
KWOUPVFFEMXNRB-UHFFFAOYSA-N,KWOUPVFFEMXNRB,COC(=O)C1=C(C)NC(=O)NC1c1ccco1,geom_drugs,True,batch4,-4.486540794372559,0.3181259930133819,4.090506076812744,4.155897617340088,1.1644757986068726,0.731928288936615,0.731923520565033,0.6201061010360718,0.529411792755127,1.0,1.7847610712051392,0.0,0.0206599105149507,4.923524379730225,0.3954311609268188,0.0434160456061363,1.0,0.0,0.0,1.0,11.0,2.0,4.0,0.1142777800559997,0.1588130742311477,-4.486540794372559
KWOWQQXIUGRXBH-UHFFFAOYSA-N,KWOWQQXIUGRXBH,CCc1cccc(CC)c1C(O)c1cccnc1,geom_drugs,True,batch4,-5.378058910369873,0.2502742111682892,3.98555064201355,3.058244705200196,1.6928526163101196,0.8733763694763184,0.8891026377677917,0.7457547783851624,0.5555555820465088,1.0,1.774112582206726,0.0,0.0,4.482638835906982,0.2848246693611145,0.0,0.5153015851974487,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.1318939179182052,-5.378058910369873
KWRYENKPDGHCHL-SNAWJCMRSA-N,KWRYENKPDGHCHL,Cc1ccc(/C=C/C(=O)Nc2ccncc2)o1,geom_drugs,True,batch4,-5.122779369354248,0.3400447964668274,3.4856221675872803,4.705859661102295,2.08642578125,0.748301088809967,0.9094591736793518,0.7716982960700989,0.5882353186607361,1.0,1.983991861343384,0.0,0.0,4.800613880157471,0.2605139911174774,0.0,0.690478503704071,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1426381170749664,-5.122779369354248
KWXFOFBNXPEQAH-UHFFFAOYSA-N,KWXFOFBNXPEQAH,S=C(Nc1ccc2nsnc2c1)N1CCCCC1,geom_drugs,True,batch4,-5.248290538787842,0.2897394597530365,2.9791245460510254,2.4341866970062256,2.124871015548706,0.8502365350723267,1.0,0.7198113203048706,0.7222222089767456,1.0,1.978861212730408,0.0,0.0,3.8966948986053462,0.7184503078460693,0.0,0.504052460193634,1.0,0.5061315894126892,6.0,13.0,4.0,2.0,0.0,0.3021518290042877,-5.248290538787842
KWZHBTHVHGVQHG-UHFFFAOYSA-N,KWZHBTHVHGVQHG,CNC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1,geom_drugs,True,batch4,-5.01059103012085,0.2098738849163055,4.326870918273926,4.823287963867188,1.5420522689819336,0.8767311573028564,0.7336087822914124,0.7336087822914124,0.4444444477558136,1.0,2.044718027114868,0.0,0.0,6.655369758605957,0.1973665356636047,0.0,0.8249238729476929,0.0,0.0,1.0,13.0,0.0,0.0,0.0,0.1440021693706512,-5.01059103012085
KXLNUNZSPLVKFM-UHFFFAOYSA-N,KXLNUNZSPLVKFM,Cn1c(=O)cc(N)n(Cc2ccccc2)c1=O,geom_drugs,True,batch4,-6.202805519104004,0.3717594146728515,2.4170706272125244,2.0456531047821045,2.022830009460449,0.748301088809967,1.0,0.7716982960700989,0.7647058963775635,1.0,1.8611234426498413,0.0,0.0201764944940805,1.4369754791259766,0.5864378809928894,0.0438854210078716,0.7134090662002563,0.0,0.0,4.0,15.0,5.0,1.0,0.1669999957084655,0.2025261521339416,-6.202805519104004
KXMVAXLDAZPGOL-MDZDMXLPSA-N,KXMVAXLDAZPGOL,C/C(=C\C(=O)Nc1nccs1)c1ccccc1,geom_drugs,True,batch4,-6.053521633148193,0.329179972410202,3.665716409683228,4.8616204261779785,2.051491498947144,0.7812186479568481,0.9711086750030518,0.9711086750030518,0.5882353186607361,1.0,1.7670154571533203,0.0,0.0,5.44020414352417,0.1917410641908645,0.0,0.6996691226959229,0.0,0.0,3.0,19.0,0.0,0.0,0.0,0.144154742360115,-6.053521633148193
KXUWWMFEWAJUGE-POHAHGRESA-N,KXUWWMFEWAJUGE,O=C1CS/C(=C\S(=O)(=O)c2ccc(Cl)cc2)N1,geom_drugs,True,batch4,-6.738394737243652,0.3492204546928406,0.2009082585573196,1.8407762050628664,3.287391901016236,0.7776057124137878,1.0,0.8932783007621765,0.8823529481887817,0.0,2.165648937225342,0.0,0.0,4.1079421043396,0.5147466659545898,0.0,0.7496601939201355,0.0,0.0,2.0,16.0,3.0,1.0,0.0405000001192092,0.152268648147583,-6.738394737243652
KXZXVMGRGJASPU-UHFFFAOYSA-N,KXZXVMGRGJASPU,CC1CCCCN1Cc1c(C#N)c2ccccc2n1C,geom_drugs,True,batch4,-5.997097492218018,0.2709037065505981,2.308849334716797,3.6950204372406006,2.334214925765991,0.9543225765228271,1.0,1.0,0.800000011920929,1.0,2.0730292797088623,0.0,0.0413732379674911,1.3328335285186768,0.7999688386917114,0.0989101529121398,1.0,0.0,0.0,9.0,28.0,3.0,2.0,0.0,0.6996249556541443,-5.997097492218018
KYQQNZSTHWBUBL-UHFFFAOYSA-N,KYQQNZSTHWBUBL,O=C(Nc1ccccc1Cl)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch4,-5.133684158325195,0.2471349090337753,3.288379430770874,4.403129577636719,2.6303107738494877,0.9872974753379822,1.0,0.8811323046684265,0.5714285969734192,1.0,2.0550179481506348,0.0,0.0,4.1124114990234375,0.2582124769687652,0.0,0.2017388790845871,0.0,0.0,6.0,15.0,2.0,0.0,0.0,0.1798094511032104,-5.133684158325195
KYZWFXSCKYQHNK-UHFFFAOYSA-N,KYZWFXSCKYQHNK,CN1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1,geom_drugs,True,batch4,-5.014747142791748,0.2504237592220306,4.29754114151001,4.976893901824951,1.9153099060058596,1.000946283340454,0.9781801104545592,0.7676295638084412,0.5454545617103577,0.0,2.1935203075408936,0.0,0.000580090098083,7.558347225189209,0.0486730597913265,0.1339374184608459,0.4881952106952667,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.1739181876182556,-5.014747142791748
KZBOIOQJLHOHLH-UHFFFAOYSA-N,KZBOIOQJLHOHLH,Cc1occc1C(=O)Nc1nnc(C(F)(F)F)s1,geom_drugs,True,batch4,-4.069815158843994,0.3567946851253509,1.9355388879776,3.1288561820983887,2.286088705062866,0.7206594944000244,0.8747196197509766,0.5208212733268738,0.7222222089767456,1.0,2.098881483078003,0.0,0.0075473529286682,1.8782330751419067,0.6904365420341492,0.0116810025647282,0.834059476852417,0.0,0.0,2.0,8.0,4.0,0.0,0.1069333329796791,0.1816887259483337,-4.069815158843994
KZDFOOLFZQGHQL-UHFFFAOYSA-N,KZDFOOLFZQGHQL,Cc1ccc(C(=O)OC2CN3CCC2CC3)cc1,geom_drugs,True,batch4,-6.240626335144043,0.3405894935131073,0.7650995254516602,2.4342939853668213,2.937575340270996,0.8492329716682434,1.0,1.0,0.8888888955116272,0.0,2.2810206413269043,0.0,0.0895396843552589,3.450859546661377,0.4583947658538818,0.0909595191478729,1.0,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.140178382396698,-6.240626335144043
KZPVEBBAZBHOLE-UHFFFAOYSA-N,KZPVEBBAZBHOLE,CCC(C)NC(=O)c1csc2c1CCCCC2,geom_drugs,True,batch4,-5.011244297027588,0.2857057154178619,3.406513214111328,4.393253326416016,2.1126999855041504,0.8784515857696533,1.0,0.949233889579773,0.7058823704719543,0.0,2.305699110031128,0.0,0.0,3.4494078159332275,0.0,0.0,0.7156069874763489,0.0,0.0,6.0,20.0,2.0,0.0,0.0,0.1730144172906875,-5.011244297027588
KZPZXFXAVGYAOS-UHFFFAOYSA-N,KZPZXFXAVGYAOS,Fc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1,geom_drugs,True,batch4,-6.14061164855957,0.2757944762706756,2.007853507995605,3.576542854309082,2.4549481868743896,0.8782508969306946,1.0,0.9698926210403442,0.7368420958518982,1.0,2.077216148376465,0.0,0.0,3.309178352355957,0.4422297775745392,0.0,0.8377912044525146,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.2566946744918823,-6.14061164855957
KZWRDATYTAUNON-UHFFFAOYSA-N,KZWRDATYTAUNON,Cc1ccccc1CNC(=O)Nc1cccs1,geom_drugs,True,batch4,-5.4147539138793945,0.3445452451705932,1.795477032661438,1.076826572418213,2.1756234169006348,0.798308253288269,1.0,0.9711086750030518,0.8235294222831726,0.0,2.145050287246704,0.0,0.0246273409575223,1.6764873266220093,0.7831620573997498,0.043997373431921,0.7494496703147888,1.0,0.5765979290008545,10.0,19.0,3.0,1.0,0.0,0.1576358526945114,-5.4147539138793945
KZXQXTDOCLCJJN-UHFFFAOYSA-N,KZXQXTDOCLCJJN,CN(C)CCNC(=S)Nc1ccc(F)c(F)c1F,geom_drugs,True,batch4,-6.360647201538086,0.3660561442375183,1.4865905046463013,2.686408758163452,2.070091962814331,0.8304229378700256,1.0,0.9196421504020692,0.8333333134651184,1.0,1.895581841468811,0.0,0.1435404419898986,3.4902491569519043,0.7455364465713501,0.1465956270694732,1.0,0.0,0.0,5.0,16.0,2.0,3.0,0.0,0.3064900636672973,-6.360647201538086
KZYPKZIQOMGIAS-UHFFFAOYSA-N,KZYPKZIQOMGIAS,O=C(NCCCc1ccccc1)c1cccs1,geom_drugs,True,batch4,-5.262687206268311,0.3092104792594909,1.7660545110702517,3.283158540725708,2.2734854221343994,0.8185232877731323,1.0,1.0,0.7647058963775635,1.0,1.956290602684021,0.0,0.0,4.064195156097412,0.3523179590702057,0.0,0.3292216360569,0.0,0.0,9.0,22.0,2.0,1.0,0.0,0.1697393506765365,-5.262687206268311
LABPTVBJROJJKY-ATVHPVEESA-N,LABPTVBJROJJKY,C/C(=N/O)c1cccc(N2Cc3ccccc3C2)c1,geom_drugs,True,batch4,-5.841426372528076,0.2982891499996185,3.1566929817199707,2.777592897415161,2.746215343475342,0.8572616577148438,1.0,1.0,0.6315789222717285,0.0,2.4578633308410645,0.0,0.0051962914876639,6.434132099151611,0.1636628210544586,0.142023891210556,0.3350115120410919,0.0,0.0,4.0,20.0,1.0,2.0,0.0,0.1206845194101333,-5.841426372528076
LAHAHKMDUHNXDH-UHFFFAOYSA-O,LAHAHKMDUHNXDH,[NH3+]CC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2,geom_drugs,True,batch4,-6.891851902008057,0.303678810596466,1.528703212738037,1.6210466623306274,2.944408893585205,0.9646738171577454,1.0,1.0,0.7894737124443054,0.0,2.308434247970581,0.0,0.096146322786808,4.462911605834961,0.3304323554039001,0.1432523429393768,0.9032745957374572,0.0,0.0,11.0,32.0,1.0,1.0,0.0,0.1741883605718612,-6.891851902008057
LAMZPKZHSUXRJR-UHFFFAOYSA-N,LAMZPKZHSUXRJR,Cc1ccc(NC(=O)OCc2cccs2)cc1,geom_drugs,True,batch4,-5.123789310455322,0.3494157493114471,1.977627396583557,1.5819642543792725,2.636133909225464,0.7887598276138306,1.0,0.8195165395736694,0.7647058963775635,0.0,2.2044684886932373,0.0,0.019574599340558,1.3511769771575928,0.7467724084854126,0.0460058897733688,1.0,1.0,0.675650417804718,6.0,15.0,3.0,1.0,0.0,0.1998822838068008,-5.123789310455322
LAZAFFWMQHRUGW-UHFFFAOYSA-N,LAZAFFWMQHRUGW,CC1CCN(C(=S)NC(=O)c2ccco2)CC1,geom_drugs,True,batch4,-5.300013542175293,0.3095771968364715,3.8348541259765625,4.743335723876953,3.0084774494171143,0.8179785013198853,1.0,0.8276538848876953,0.5882353186607361,1.0,2.0160367488861084,0.0,0.0,6.810628414154053,0.0,0.0,0.0553277768194675,0.0,0.0,3.0,18.0,2.0,0.0,0.0,0.1575526148080825,-5.300013542175293
LBDUZHZSJNMCHP-UHFFFAOYSA-N,LBDUZHZSJNMCHP,CC1(C)CC(=O)C(c2c[nH]c3ccccc23)C(=O)C1,geom_drugs,True,batch4,-5.799005031585693,0.2910171151161194,1.6474779844284058,1.5838879346847534,2.815065622329712,0.867010772228241,1.0,1.0,0.8421052694320679,0.0,2.2028026580810547,0.0,0.0,4.1668572425842285,0.7758026719093323,0.0,0.4007757306098938,0.0,0.0,3.0,25.0,3.0,2.0,0.0,0.1257328242063522,-5.799005031585693
LBHLJWODUOZZNM-UHFFFAOYSA-N,LBHLJWODUOZZNM,CCOc1ccccc1C1NC(=O)c2ccccc2O1,geom_drugs,True,batch4,-5.727410316467285,0.2881178259849548,2.084855079650879,3.35223650932312,2.646808385848999,0.8731182813644409,1.0,1.0,0.800000011920929,0.0,2.2644402980804443,0.0,0.0,2.1033413410186768,0.9608618021011353,0.0,0.6188868880271912,0.0,0.0,5.0,18.0,4.0,2.0,0.0,0.1804227828979492,-5.727410316467285
LBKFAECMCXHSCO-UHFFFAOYSA-N,LBKFAECMCXHSCO,O=[n+]1cc(-c2ccc(Br)cc2)n([O-])c2c1CCC2,geom_drugs,True,batch4,-6.362304210662842,0.3453689813613891,2.4692862033843994,3.8583297729492183,2.479349374771118,0.8119856715202332,1.0,0.9703129529953004,0.7777777910232544,1.0,1.9580379724502563,0.0,0.0704255849123001,4.013494968414307,0.048271432518959,0.1661925911903381,1.0,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.145352229475975,-6.362304210662842
LBYLWVJXRNLRAP-UHFFFAOYSA-N,LBYLWVJXRNLRAP,Cn1cccc1CNC(=S)Nc1ccccc1Cl,geom_drugs,True,batch4,-5.929750442504883,0.2910171151161194,1.954782605171204,2.067000389099121,2.808192253112793,0.867010772228241,1.0,1.0,0.8333333134651184,0.0,2.212383508682251,0.0,0.0,1.8935366868972776,0.4966538250446319,0.0,0.9847375750541688,1.0,0.2934379577636719,6.0,19.0,3.0,3.0,0.0,0.1277403086423874,-5.929750442504883
LBZDXFSGDLAAAZ-UHFFFAOYSA-N,LBZDXFSGDLAAAZ,Cc1ccc(S(=O)(=O)N2CCCNCC2)cc1,geom_drugs,True,batch4,-6.669881820678711,0.3172574639320373,0.2636101841926574,1.5472490787506104,3.2752721309661865,0.8324874639511108,1.0,1.0,0.9411764740943908,0.0,2.1059141159057617,0.0,0.0157468505203723,5.660507678985596,0.1157398223876953,0.143066868185997,0.1987344473600387,0.0,0.0,2.0,25.0,4.0,0.0,0.0,0.184330478310585,-6.669881820678711
LCEPJUAKQLLHMW-UHFFFAOYSA-N,LCEPJUAKQLLHMW,CC1CN(C(=S)Nc2cccc(Cl)c2Cl)CC(C)O1,geom_drugs,True,batch4,-5.569098949432373,0.2624194920063019,2.247864246368408,3.360546588897705,2.7755236625671387,0.9536343812942504,1.0,0.92087322473526,0.6842105388641357,0.0,2.288179874420166,0.0,0.0,3.8226044178009033,0.0,0.0,0.3050004839897156,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.2225533574819564,-5.569098949432373
LCLUUGCROVAZTI-UHFFFAOYSA-N,LCLUUGCROVAZTI,Cc1ccc(O)c(NC(=O)C2CCCCC2)c1,geom_drugs,True,batch4,-6.25310754776001,0.2974113523960113,2.3403332233428955,3.496195077896118,2.768353223800659,0.8212186098098755,1.0,1.0,0.7647058963775635,2.0,1.6520029306411743,0.0,0.0,2.196821451187134,0.8304489850997925,0.0,1.0,0.0,0.0,8.0,21.0,3.0,1.0,0.0,0.2064404189586639,-6.25310754776001
LCMGGQOQMSENQL-UHFFFAOYSA-N,LCMGGQOQMSENQL,Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCl,geom_drugs,True,batch4,-5.423051834106445,0.3282352387905121,3.024171829223633,3.697298526763916,1.7021338939666748,0.8069390654563904,1.0,1.0,0.7222222089767456,0.0,2.223505973815918,0.0,0.0022527696564793,6.688778877258301,0.317452996969223,0.0472312271595001,0.7604067325592041,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1299455463886261,-5.423051834106445
LCUHUDGTVFKIKD-UHFFFAOYSA-N,LCUHUDGTVFKIKD,Cc1cc(C(F)(F)F)nc(NCc2ccc(F)cc2)n1,geom_drugs,True,batch4,-5.164233207702637,0.2944199442863464,3.864412546157837,3.485069990158081,0.9133180379867554,0.8262652158737183,0.9194169044494628,0.7964256405830383,0.550000011920929,0.0,2.1428794860839844,0.0,0.0010085382964462,6.34674072265625,0.6444406509399414,0.0119890831410884,0.7522310018539429,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1374541968107223,-5.164233207702637
LCUSVCYASSNLAG-UHFFFAOYSA-N,LCUSVCYASSNLAG,CC(C)(C)NC(=S)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch4,-4.859740734100342,0.2242632359266281,4.372215270996094,5.291384220123291,1.920658588409424,1.0631110668182373,0.9302417039871216,0.7457547783851624,0.5,1.0,2.094702243804932,0.0,0.0,6.3383469581604,0.152051955461502,0.0,0.3281109929084778,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.1917454600334167,-4.859740734100342
LCVCYCMPOLBEGN-UHFFFAOYSA-N,LCVCYCMPOLBEGN,COc1ccccc1NC(=O)c1nn(C)cc1Br,geom_drugs,True,batch4,-5.522956371307373,0.3073163628578186,1.9539936780929563,3.354575634002685,2.3260083198547363,0.8213620185852051,1.0,0.8227894902229309,0.7777777910232544,1.0,2.0960278511047363,0.0,0.0,2.530040979385376,0.0,0.0,0.6414476633071899,0.0,0.0,2.0,14.0,5.0,2.0,0.0,0.1485419273376464,-5.522956371307373
LCVNFUOIXPMOHT-UHFFFAOYSA-N,LCVNFUOIXPMOHT,COC(=O)c1oc2ccc(Cl)cc2c1NC(C)=O,geom_drugs,True,batch4,-5.43667459487915,0.3325332403182983,3.0908398628234863,4.270744800567627,2.2180745601654053,0.7788100242614746,0.9725931882858276,0.8292453289031982,0.6666666865348816,1.0,1.8332335948944087,0.0,0.0024586713407188,6.21187162399292,0.1085496991872787,0.0474943481385707,0.5420207381248474,0.0,0.0,3.0,13.0,2.0,3.0,0.056933332234621,0.1229493394494056,-5.43667459487915
LCXVGNOQGLAQCQ-UHFFFAOYSA-N,LCXVGNOQGLAQCQ,CN(C)c1ccc(C(=S)N2CCCCCC2)cc1,geom_drugs,True,batch4,-5.180980682373047,0.2676705420017242,3.579520463943481,4.270624160766602,1.9656060934066768,0.9304372668266296,1.0,0.949233889579773,0.5555555820465088,0.0,2.31741714477539,0.0,0.0,5.398801803588867,0.2204352766275406,0.0,0.5692347288131714,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.1287931203842163,-5.180980682373047
LDNKAUVRBKIPQG-UHFFFAOYSA-N,LDNKAUVRBKIPQG,O=C(Nc1cccnc1)C1OCCc2ccccc21,geom_drugs,True,batch4,-5.7861833572387695,0.3038349151611328,1.9561048746109009,3.533003330230713,2.528777837753296,0.8266953229904175,1.0,1.0,0.7894737124443054,1.0,1.9713009595870967,0.0,0.0,3.858642816543579,0.0,0.0,0.3685708940029144,0.0,0.0,9.0,21.0,3.0,1.0,0.0,0.4798351228237152,-5.7861833572387695
LEGBHXGPDYDBEO-UHFFFAOYSA-N,LEGBHXGPDYDBEO,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1Cl,geom_drugs,True,batch4,-6.370813369750977,0.2614302039146423,2.7146730422973637,3.931360721588135,2.31631851196289,0.8885734677314758,1.0,0.93301922082901,0.6111111044883728,2.0,1.8285346031188965,0.0,0.0,4.841027736663818,0.5592479705810547,0.0,1.0,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.1539664566516876,-6.370813369750977
LEPBHAAYNPPRRA-WMZHIEFXSA-O,LEPBHAAYNPPRRA,C[NH+]1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1,geom_drugs,True,batch4,-6.613237857818604,0.2288583368062973,4.432997703552246,3.340993404388428,1.3042421340942385,1.1833691596984863,0.9547739028930664,0.8932783007621765,0.4230769276618957,1.0,1.8458569049835205,0.0,0.000135451220558,8.475401878356934,0.5884689092636108,0.1423547565937042,0.4736677408218384,1.0,0.2829618453979492,10.0,16.0,1.0,1.0,0.0,0.2714204490184784,-6.613237857818604
LETGFRZUYFTHIV-UHFFFAOYSA-N,LETGFRZUYFTHIV,COc1ccc2[nH]c3c4c(ccc3c2c1)C(=O)C=CC4=O,geom_drugs,True,batch4,-6.320466995239258,0.291666179895401,2.419076442718506,3.7730443477630615,2.325247049331665,0.8467956781387329,1.0,0.9889147877693176,0.7142857313156128,1.0,1.9820209741592407,0.0,0.0,3.054407835006714,0.0,0.0,0.7825264930725098,0.0,0.0,7.0,15.0,3.0,1.0,0.0,0.2913262546062469,-6.320466995239258
LEXFIAKJDWERHI-UHFFFAOYSA-N,LEXFIAKJDWERHI,Cc1n[nH]c(=O)nc1NCc1ccccc1Cl,geom_drugs,True,batch4,-7.412646770477295,0.3690129518508911,0.481807142496109,1.350872278213501,3.114314317703247,0.7613763213157654,1.0,1.0,1.0,1.0,1.7764126062393188,0.0,0.0375326089560985,2.2836809158325195,0.3431343734264374,0.0462989956140518,0.8176824450492859,0.0,0.0,7.0,20.0,5.0,1.0,0.1778333336114883,0.2619810998439789,-7.412646770477295
LEZRZQWCQCVNNC-UHFFFAOYSA-N,LEZRZQWCQCVNNC,CSC1=C(C#N)C(c2sccc2C)CC(=O)N1,geom_drugs,True,batch4,-5.390473365783691,0.2663314044475555,4.040510177612305,4.742334365844727,1.785404086112976,0.8113261461257935,0.8087818026542664,0.5722878575325012,0.529411792755127,1.0,1.8856157064437864,0.0,0.0,4.542867660522461,0.5378872752189636,0.0,0.7479855418205261,0.0,0.0,3.0,11.0,2.0,1.0,0.0,0.617372989654541,-5.390473365783691
LFJPUUDNDPSUCF-UHFFFAOYSA-N,LFJPUUDNDPSUCF,CC1CN(C(=O)c2ccccc2)c2ccccc2NC1=O,geom_drugs,True,batch4,-4.056328296661377,0.2696260511875152,4.331303119659424,3.3445215225219727,0.952469527721405,0.9232114553451538,1.0,0.8932783007621765,0.5714285969734192,0.0,2.4088897705078125,0.0,0.0,2.5601539611816406,0.6487236022949219,0.0,0.6042390465736389,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.2218919396400451,-4.056328296661377
LFMNJMFZGDAIFX-UHFFFAOYSA-N,LFMNJMFZGDAIFX,CSc1ccccc1C(=O)NC1CCCCC1,geom_drugs,True,batch4,-5.564831733703613,0.2951569557189941,0.945759117603302,2.226268529891968,3.3132266998291016,0.8587813377380371,1.0,1.0,0.8823529481887817,0.0,2.242036819458008,0.0,0.0,1.463778376579285,0.5763601064682007,0.0,1.0,0.0,0.0,10.0,25.0,2.0,1.0,0.0,0.4216518700122833,-5.564831733703613
LFQKSSGMPCWSPD-UHFFFAOYSA-N,LFQKSSGMPCWSPD,CC(=O)Oc1ccccc1C(=O)Nc1ccccc1,geom_drugs,True,batch4,-4.875510692596436,0.2665916681289673,3.597761869430542,3.9917471408844,1.5712274312973022,0.8317132592201233,0.8631591796875,0.7198113203048706,0.5263158082962036,1.0,2.0754504203796387,0.0,0.0003289296291768,7.291155815124512,0.0762596875429153,0.0431906729936599,0.4624732732772827,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.1685101389884948,-4.875510692596436
LGCMKPRGGJRYGM-UHFFFAOYSA-N,LGCMKPRGGJRYGM,O=C(Nc1ccc(O)cc1)c1ccccc1O,geom_drugs,True,batch4,-5.395909786224365,0.3822822272777557,0.1841867417097091,1.783968210220337,3.282023906707764,0.7237849235534668,1.0,1.0,0.9411764740943908,1.0,2.04325008392334,0.0,0.0,3.1914565563201904,0.4501577913761139,0.0,0.3245483338832855,0.0,0.0,1.0,18.0,3.0,2.0,0.119499996304512,0.1692986190319061,-5.395909786224365
LGCZJVPKBJERHW-UHFFFAOYSA-N,LGCZJVPKBJERHW,OC1CCCN(C(=S)NCc2ccccc2)C1,geom_drugs,True,batch4,-6.6594319343566895,0.2934565246105194,1.5177780389785769,2.897979974746704,2.8307807445526123,0.8436702489852905,1.0,1.0,0.8235294222831726,1.0,1.9008471965789795,0.0,0.0,3.3613498210906982,0.760272204875946,0.0,1.0,0.0,0.0,8.0,21.0,2.0,2.0,0.0,0.1313432157039642,-6.6594319343566895
LGFBGYAWBRSPFU-UHFFFAOYSA-N,LGFBGYAWBRSPFU,COc1ccc2nc(C)c3c(c2c1)OC(C(C)(Cl)Br)C3,geom_drugs,True,batch4,-5.327646732330322,0.2639439105987549,3.441178560256958,4.188103675842285,2.021847486495972,0.95377779006958,1.0,0.8932783007621765,0.6499999761581421,1.0,1.6812069416046145,0.0,0.0256719700992107,5.312442302703857,0.0763283371925354,0.1566713154315948,0.5296278595924377,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.1528522223234176,-5.327646732330322
LGJAUWFVNZRRPH-UHFFFAOYSA-N,LGJAUWFVNZRRPH,COc1ccccc1NC(=S)N1CC(C)(C)C1=O,geom_drugs,True,batch4,-5.072800159454346,0.2714756727218628,3.623612403869629,4.483274459838867,1.6651625633239746,0.8574623465538025,0.9425209760665894,0.6501182317733765,0.5555555820465088,1.0,2.0514907836914062,0.0,0.0,1.9873777627944944,0.0,0.0,0.7085078954696655,0.0,0.0,6.0,13.0,3.0,1.0,0.0,0.1784048676490783,-5.072800159454346
LGKXKXHLMZBIGB-UHFFFAOYSA-O,LGKXKXHLMZBIGB,CC[NH2+]c1c2c(nc3ccccc13)CC(C)(C)CC2=O,geom_drugs,True,batch4,-6.311774730682373,0.3070849180221557,3.3459722995758057,2.6373443603515625,1.791027545928955,0.9388960599899292,1.0,1.0,0.6499999761581421,2.0,1.6914297342300415,0.0,0.1366742998361587,3.834528923034668,0.5153916478157043,0.1511476933956146,0.4499385356903076,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.2878230512142181,-6.311774730682373
LGUKWTNLJSRKCG-UHFFFAOYSA-N,LGUKWTNLJSRKCG,Cc1ccc(NC(=S)N2CCN(C)CC2)c(C)c1,geom_drugs,True,batch4,-6.5700764656066895,0.2977110147476196,1.0538028478622437,1.1853654384613037,2.644434928894043,0.9170752763748168,1.0,1.0,0.9444444179534912,0.0,2.2304372787475586,0.0,0.0584319308400154,5.080299377441406,0.6797446012496948,0.1414213925600052,0.4051379859447479,0.0,0.0,6.0,26.0,3.0,3.0,0.0,0.2158196419477462,-6.5700764656066895
LHAJLOFSQCXZLO-UHFFFAOYSA-N,LHAJLOFSQCXZLO,COC(=O)C(O)(c1cn(C)c2ccccc12)C(F)(F)F,geom_drugs,True,batch4,-6.1374688148498535,0.3127591609954834,2.3513617515563965,3.715442895889282,2.4789607524871826,0.8354408740997314,1.0,1.0,0.8500000238418579,0.0,2.177492618560791,0.0,0.0097946217283606,1.959242939949036,0.0,0.0287848766893148,0.9604358077049256,0.0,0.0,6.0,18.0,4.0,3.0,0.0,0.5720537900924683,-6.1374688148498535
LHBPVAZBQPJKSL-UHFFFAOYSA-N,LHBPVAZBQPJKSL,Cc1ccccc1S(=O)(=O)N1CCN(C)CC1,geom_drugs,True,batch4,-5.572248935699463,0.3342769742012024,0.2511039674282074,1.5949976444244385,3.355558395385742,0.8334623575210571,1.0,1.0,0.9411764740943908,0.0,2.260291576385498,0.0,0.054910983890295,4.199461460113525,0.2743210196495056,0.1409762501716613,0.4974331855773926,0.0,0.0,9.0,26.0,4.0,1.0,0.0,0.1914030611515045,-5.572248935699463
LHJFPOXAUPTDKB-UHFFFAOYSA-N,LHJFPOXAUPTDKB,Cc1nnsc1C(=O)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch4,-5.356400489807129,0.3515410721302032,1.5443801879882812,3.0184335708618164,2.6484665870666504,0.7746523022651672,1.0,1.0,0.8823529481887817,0.0,2.395711660385132,0.0,0.0,3.824139356613159,0.2645957171916961,0.0,0.9550812244415284,0.0,0.0,1.0,16.0,2.0,1.0,0.0,0.1395263373851776,-5.356400489807129
LIHCHNCKGJOZKD-FTAMUGHTSA-N,LIHCHNCKGJOZKD,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43O)[C@@H]1CCC2=O,geom_drugs,True,batch4,-6.913233280181885,0.2459502071142196,2.804451942443848,1.870050549507141,1.7983514070510864,0.9977061152458192,1.0,1.0,0.6666666865348816,1.0,2.035205125808716,0.0,0.0,4.48447847366333,0.3220468759536743,0.0,0.5234068632125854,0.0,0.0,13.0,27.0,2.0,1.0,0.0,0.2511024177074432,-6.913233280181885
LIKDGODLSLTXFU-CMDGGOBGSA-N,LIKDGODLSLTXFU,O=C(/C=C/c1ccccc1)Nc1cccnc1,geom_drugs,True,batch4,-5.9422149658203125,0.3349442183971405,4.495565414428711,4.580962181091309,0.5167105197906494,0.753835141658783,0.9069556593894958,0.8454599976539612,0.5882353186607361,1.0,1.846102237701416,0.0,0.0,5.197766780853272,0.3745503723621368,0.0,0.3881309032440185,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1237712576985359,-5.9422149658203125
LILYYYSAGRRUOV-UHFFFAOYSA-N,LILYYYSAGRRUOV,Cc1ccc(N=C2C(=O)Nc3c(C)cccc32)cc1,geom_drugs,True,batch4,-7.4189133644104,0.2978103160858154,1.336633801460266,2.7828903198242188,2.8649561405181885,0.8363297581672668,1.0,1.0,0.8421052694320679,1.0,1.9580538272857664,0.0,0.0,2.74979829788208,0.0,0.0,0.4089040756225586,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.184891864657402,-7.4189133644104
LISUDWGNQOAYJR-UHFFFAOYSA-O,LISUDWGNQOAYJR,CC(c1ccccc1C(O)c1ccccc1)[NH+](C)C,geom_drugs,True,batch4,-6.2591423988342285,0.2694718539714813,3.439988374710083,2.5648529529571533,1.4034090042114258,0.9375197291374208,1.0,0.9192217588424684,0.5789473652839661,1.0,1.683809757232666,0.0,0.0301437005400657,5.585107326507568,0.3134217262268066,0.1249808445572853,0.4871100485324859,1.0,0.9720618724822998,9.0,17.0,1.0,2.0,0.0,0.1626677811145782,-6.2591423988342285
LIUPOMCHGNRTGS-UHFFFAOYSA-N,LIUPOMCHGNRTGS,Cc1cccc(NC(=S)N2CCC(O)CC2)c1C,geom_drugs,True,batch4,-6.061275482177734,0.266558438539505,3.1724071502685547,4.008905410766602,2.2146832942962646,0.9014193415641784,1.0,0.9232904314994812,0.6111111044883728,1.0,1.9036533832550049,0.0,0.0,7.236997127532959,0.0855690464377403,0.0,0.3626666963100433,0.0,0.0,10.0,19.0,1.0,3.0,0.0,0.181694746017456,-6.061275482177734
LIXUVTQYCRSIET-ONEGZZNKSA-N,LIXUVTQYCRSIET,CN(C)c1ccc(/C=C/c2ccncc2)cc1,geom_drugs,True,batch4,-4.9465508460998535,0.3306842446327209,1.4607641696929932,3.1201891899108887,2.369595766067505,0.8036988973617554,1.0,1.0,0.8235294222831726,0.0,2.371321201324463,0.0,0.0025453935377299,7.317340850830078,0.4693791568279266,0.1763391494750976,0.3466228544712066,0.0,0.0,8.0,23.0,1.0,1.0,0.0,0.1984584778547287,-4.9465508460998535
LJBZBKNSZJQBBC-UHFFFAOYSA-N,LJBZBKNSZJQBBC,FC(F)(F)c1cccc(NC(=S)Nc2cccc(Cl)c2)c1,geom_drugs,True,batch4,-6.294497489929199,0.2169957756996154,4.444667339324951,4.721789360046387,1.8921873569488523,0.9195125699043274,0.8595577478408813,0.7721186280250549,0.523809552192688,2.0,1.814201593399048,0.0,0.0031456409487873,0.936777412891388,0.8623268008232117,0.0113198952749371,1.0,0.0,0.0,2.0,14.0,1.0,2.0,0.0,0.6340229511260986,-6.294497489929199
LJGHSLYZFGOUGX-BENRWUELSA-N,LJGHSLYZFGOUGX,Cc1csc(/C(C#N)=C2\C(=O)Nc3ccc(F)cc32)n1,geom_drugs,True,batch4,-6.396290302276611,0.3035586178302765,1.0192235708236694,1.050954818725586,2.8653836250305176,0.8271254301071167,1.0,0.937027871608734,0.8500000238418579,1.0,1.7403624057769775,0.0,0.0,1.8358343839645384,0.5934658050537109,0.0,0.5303789377212524,0.0,0.0,2.0,13.0,4.0,1.0,0.0963333323597908,0.868576169013977,-6.396290302276611
LJOGTVBRXQNHFJ-UHFFFAOYSA-N,LJOGTVBRXQNHFJ,CSc1ccccc1C(=O)Nc1ccccc1C,geom_drugs,True,batch4,-5.508334159851074,0.2876431047916412,2.982160806655884,4.293021202087402,2.369825839996338,0.8540788292884827,1.0,0.8714034557342529,0.6111111044883728,1.0,2.00076961517334,0.0,0.0,4.376622200012207,0.0,0.0,0.7317033410072327,0.0,0.0,4.0,17.0,2.0,0.0,0.0,0.2070782929658889,-5.508334159851074
LJXKUMLQMMBFLH-UHFFFAOYSA-N,LJXKUMLQMMBFLH,CN1/C(=C/c2cccc[n+]2CCO)Sc2ccccc21,geom_drugs,True,batch4,-7.496193408966064,0.2570397555828094,1.6809149980545044,1.5223143100738523,2.6266260147094727,0.9329032301902772,1.0,1.0,0.75,1.0,1.6536442041397097,0.0,0.0,3.953843116760254,0.8690556883811951,0.0,0.8903915882110596,0.0,0.0,7.0,23.0,2.0,2.0,0.0,0.1756295561790466,-7.496193408966064
LJYMRPPUCOLEJT-UHFFFAOYSA-N,LJYMRPPUCOLEJT,Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2)c1Cl,geom_drugs,True,batch4,-4.710174083709717,0.2448829710483551,4.503349781036377,5.432614803314209,2.5798380374908447,0.8474552035331726,0.8141247630119324,0.6707769632339478,0.4761904776096344,1.0,2.0052051544189453,0.0,0.0001299371651839,7.123209476470947,0.1934703439474105,0.0121865849941968,0.2013697475194931,0.0,0.0,3.0,12.0,2.0,0.0,0.0,0.1419475972652435,-4.710174083709717
LJYZJTMOCIOFMW-UHFFFAOYSA-N,LJYZJTMOCIOFMW,O=C(c1ccccc1Br)N1CCCSC1=Nc1ccccc1,geom_drugs,True,batch4,-3.5234851837158203,0.2318699657917022,4.748411178588867,4.3681321144104,0.4981019794940948,1.029648780822754,0.92465478181839,0.7198113203048706,0.5,1.0,1.9297584295272827,0.0,0.0164421182125806,5.094123363494873,0.2081579267978668,0.0806338936090469,0.6968338489532471,0.0,0.0,6.0,13.0,3.0,0.0,0.0,0.2378674894571304,-3.5234851837158203
LKAJKIOFIWVMDJ-IYRCEVNGSA-N,LKAJKIOFIWVMDJ,C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,geom_drugs,True,batch4,-5.71783447265625,0.2501021325588226,3.6078367233276367,4.618372917175293,2.190823554992676,1.1840286254882812,1.0,1.0,0.6666666865348816,0.0,2.213186025619507,0.0,0.0,2.0770106315612797,0.6935812830924988,0.0,0.3144522309303283,0.0,0.0,7.0,35.0,1.0,1.0,0.0,0.091483861207962,-5.71783447265625
LKBNBUKERTUSSJ-UHFFFAOYSA-N,LKBNBUKERTUSSJ,CC(Oc1ccccc1)C(=O)NC1=NCCS1,geom_drugs,True,batch4,-5.70823860168457,0.3262025713920593,0.3484829366207123,1.7800016403198242,3.368330478668213,0.7946093082427979,1.0,1.0,0.9411764740943908,1.0,1.7473081350326538,0.0,0.0,2.1028568744659424,0.0005174699472263,0.0,0.707999587059021,0.0,0.0,3.0,19.0,4.0,2.0,0.0,0.1318493038415908,-5.70823860168457
LKICLMUKWZLZMY-UHFFFAOYSA-N,LKICLMUKWZLZMY,Cc1ccc(NC(=O)CCc2ccc(C)o2)cc1,geom_drugs,True,batch4,-4.46931791305542,0.3032906949520111,3.008120536804199,2.282986879348755,1.8192572593688965,0.8439570069313049,1.0,0.8714034557342529,0.6111111044883728,0.0,2.414781332015991,0.0,0.0,2.834770917892456,0.5857560038566589,0.0,0.6005486845970154,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1362094134092331,-4.46931791305542
LKWZTPJYBVBUHU-UHFFFAOYSA-N,LKWZTPJYBVBUHU,COc1ccnc(Nc2cccc(C)c2)c1C#N,geom_drugs,True,batch4,-5.914908409118652,0.3316574692726135,0.546396791934967,2.115828514099121,3.244738817214966,0.8007742166519165,1.0,1.0,0.9444444179534912,0.0,2.2916259765625,0.0,0.0,4.056761741638184,0.0,0.0,0.2383581101894378,0.0,0.0,5.0,21.0,4.0,2.0,0.0,0.2782455682754516,-5.914908409118652
LLSHJOHYVPCTPY-UHFFFAOYSA-N,LLSHJOHYVPCTPY,COc1ccc(N2C3=[N+](CCCC3)CC2(C)O)cc1,geom_drugs,True,batch4,-6.352499008178711,0.2674258351325989,3.6835429668426514,4.389207363128662,1.5969926118850708,0.8990107774734497,1.0,0.9232904314994812,0.5789473652839661,1.0,2.010347366333008,0.0,0.0,5.3323516845703125,0.3460889458656311,0.0,0.786501407623291,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1603216826915741,-6.352499008178711
LLTGJZQOEJPCRO-ICFOKQHNSA-N,LLTGJZQOEJPCRO,O/N=C(\c1ccccn1)C1CC1c1ccccc1,geom_drugs,True,batch4,-5.278528213500977,0.3735712766647339,3.955591917037964,3.33101224899292,1.262608528137207,0.8116129040718079,0.9807174205780028,0.9192217588424684,0.6111111044883728,1.0,1.8590366840362549,0.0,0.1432344168424606,4.186744689941406,0.8303368091583252,0.182709738612175,0.9906139373779296,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.1624933630228042,-5.278528213500977
LLVIDYFOIYACAK-UHFFFAOYSA-N,LLVIDYFOIYACAK,Cc1cc(NC2CCCCC2)n2c(n1)nc1ccccc12,geom_drugs,True,batch4,-4.669220447540283,0.2620654702186584,4.570300579071045,5.067014694213867,1.2092632055282593,0.95546954870224,1.0,0.927359104156494,0.4285714328289032,0.0,2.2566888332366943,0.0,0.0,6.961863994598389,0.2289794087409973,0.0,0.6076299548149109,0.0,0.0,3.0,21.0,1.0,1.0,0.0,0.1380425244569778,-4.669220447540283
LLWUSCAUIJRFDE-UHFFFAOYSA-N,LLWUSCAUIJRFDE,Cc1ccc(C)c(NC(=O)c2nc(Cl)ccc2Cl)c1,geom_drugs,True,batch4,-5.487634181976318,0.2851638197898865,0.5038903951644897,1.629544019699097,3.2324554920196533,0.879684567451477,1.0,1.0,0.8947368264198303,0.0,2.2308263778686523,0.0,0.0,1.7594449520111084,0.2845345139503479,0.0,0.7285508513450623,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.1309810876846313,-5.487634181976318
LLXYKXULVJYLME-UHFFFAOYSA-N,LLXYKXULVJYLME,CCC(C(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch4,-5.849185466766357,0.3462586104869842,1.074032187461853,1.179659128189087,2.760744571685791,0.7841433882713318,1.0,0.9500746726989746,0.8500000238418579,0.0,2.2640507221221924,0.0,0.0047068200074136,2.618279933929444,0.0,0.0102446880191564,0.3553388714790344,0.0,0.0,2.0,17.0,4.0,0.0,0.0,0.1238090097904205,-5.849185466766357
LMHDPRSBFASNRF-UHFFFAOYSA-N,LMHDPRSBFASNRF,COc1ccc(CNc2ccccc2)cc1Br,geom_drugs,True,batch4,-5.563960552215576,0.3057987987995147,3.1416666507720947,4.246309280395508,2.744551181793213,0.8232257962226868,0.9588425755500792,0.8714034557342529,0.5882353186607361,0.0,2.138613224029541,0.0,0.0,1.807981014251709,0.8677610158920288,0.0,1.0,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.1607444435358047,-5.563960552215576
LMJXRJNCKLMDRB-UHFFFAOYSA-N,LMJXRJNCKLMDRB,COc1ccc2nc(C)cc(N3CC(C)OC(C)C3)c2c1,geom_drugs,True,batch4,-5.210708618164063,0.2538785934448242,4.563321590423584,4.842643737792969,0.9463093280792236,0.9892473220825196,0.9765417575836182,0.7716982960700989,0.523809552192688,1.0,1.7869179248809814,0.0,0.0285429898649454,5.201151847839356,0.0,0.1553546488285064,0.6014044880867004,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.2407110035419464,-5.210708618164063
LMMGOENYJITZTD-UHFFFAOYSA-N,LMMGOENYJITZTD,O=c1oc2ccccc2c(Cl)c1CN1CCCCC1,geom_drugs,True,batch4,-6.692051410675049,0.2944456338882446,0.1586680561304092,1.8247389793396,3.3091394901275635,0.880716860294342,1.0,1.0,0.9473684430122375,0.0,2.315668821334839,0.0,0.0216243155300617,0.8592953681945801,0.8698661923408508,0.0850758329033851,1.0,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.1627625226974487,-6.692051410675049
LMUUFTSLJKNODC-UHFFFAOYSA-N,LMUUFTSLJKNODC,CC(=O)NC1=NN(C(C)=O)C(c2cccs2)S1,geom_drugs,True,batch4,-5.143789768218994,0.292069673538208,3.922909021377564,3.9826207160949703,1.1067192554473877,0.7883010506629944,0.8444541096687317,0.5463443398475647,0.5882353186607361,1.0,1.8030437231063845,0.0,0.0,5.8149003982543945,0.2461009919643402,0.0,0.5636002421379089,1.0,0.370686411857605,7.0,10.0,2.0,1.0,0.0118000004440546,0.3223819434642792,-5.143789768218994
LNAZSZSNAWPFBB-UHFFFAOYSA-N,LNAZSZSNAWPFBB,CCN1C(=O)CSC1=Nc1ccc(OC)cc1,geom_drugs,True,batch4,-5.225915431976318,0.3613634407520294,1.946455717086792,3.1714351177215576,2.749133825302124,0.7956129312515259,1.0,0.94516521692276,0.8235294222831726,0.0,2.29870343208313,0.0,0.0575729236006736,4.157344818115234,0.3961102962493896,0.0723980739712715,1.0,0.0,0.0,7.0,18.0,3.0,1.0,0.0,0.1485883444547653,-5.225915431976318
LNNGNZRVIUXLFO-POHAHGRESA-N,LNNGNZRVIUXLFO,CC(C)CN1C(=O)/C(=C/c2cccs2)NC1=S,geom_drugs,True,batch4,-6.074694633483887,0.3112646043300628,3.520153522491455,2.739062786102295,2.285144090652466,0.830738365650177,1.0,0.7498234510421753,0.6470588445663452,0.0,2.115578413009644,0.0,0.0,2.698255777359009,0.6545987725257874,0.0,0.5931963920593262,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1276054382324218,-6.074694633483887
LNVCWQHYTKGEBS-UHFFFAOYSA-N,LNVCWQHYTKGEBS,CC(C)C(=O)Nc1ccccc1Cc1ccccc1,geom_drugs,True,batch4,-5.5657453536987305,0.2638536393642425,3.6706159114837646,3.030648231506348,2.870589256286621,0.909333348274231,1.0,1.0,0.5789473652839661,1.0,1.973771452903748,0.0,0.0,6.106606960296631,0.5230417847633362,0.0,0.1019730195403099,0.0,0.0,4.0,20.0,0.0,1.0,0.0,0.1362224817276001,-5.5657453536987305
LOCMOQCXCXZQGI-UHFFFAOYSA-N,LOCMOQCXCXZQGI,CC(NC(=O)N1CCOCC1)c1ccccc1,geom_drugs,True,batch4,-5.993412494659424,0.3323163986206054,1.1760845184326172,2.6800642013549805,2.809537887573242,0.8123871088027954,1.0,1.0,0.9411764740943908,1.0,2.092212677001953,0.0,0.0420385189354419,3.4944100379943848,0.3579407036304474,0.0429594069719314,0.2699995338916778,0.0,0.0,6.0,25.0,4.0,2.0,0.0,0.1412104219198227,-5.993412494659424
LOQGRIZFMIRFTQ-UHFFFAOYSA-N,LOQGRIZFMIRFTQ,Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch4,-5.8406171798706055,0.3238920569419861,0.2538226842880249,1.5560001134872437,3.2694613933563232,0.8346666693687439,1.0,1.0,1.0,0.0,2.2694802284240723,0.0,0.0334814228117466,4.882652759552002,0.2197532206773758,0.1359065920114517,0.4065019190311432,0.0,0.0,7.0,23.0,4.0,1.0,0.0,0.1448656767606735,-5.8406171798706055
LORUALZVSACJLL-UHFFFAOYSA-N,LORUALZVSACJLL,Cc1ccc2[nH]c3c(c2c1)CCN1C(=O)OC(C)(C)C31C,geom_drugs,True,batch4,-6.336010932922363,0.2626368403434753,3.645123481750488,4.377894878387451,1.6711379289627075,0.9537491202354432,1.0,1.0,0.5714285969734192,0.0,2.1606404781341557,0.0,0.0005327395629137,7.066396713256836,0.2750891745090484,0.044731605798006,0.1652230471372604,0.0,0.0,8.0,20.0,1.0,1.0,0.0,0.1594360023736953,-6.336010932922363
LOWQPSFXEWFNSB-UHFFFAOYSA-O,LOWQPSFXEWFNSB,CCC1C[NH+](C)CCC1(OC(C)=O)c1ccccc1,geom_drugs,True,batch4,-4.640380859375,0.2462713867425918,4.161365985870361,4.854004383087158,1.6790473461151123,0.949992835521698,0.927312195301056,0.8714034557342529,0.5263158082962036,0.0,2.1921963691711426,0.0,0.0028803721070289,6.425921440124512,0.0740966871380806,0.0776886492967605,0.2918767035007477,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.2411875575780868,-4.640380859375
LPCRNEXYKCTQHU-JQIJEIRASA-N,LPCRNEXYKCTQHU,S=C(/N=c1/sccn1Cc1ccccc1)NC1CC1,geom_drugs,True,batch4,-6.499144554138184,0.2819053530693054,3.9491679668426514,3.6651711463928223,0.4696599245071411,0.9145806431770324,1.0,0.94516521692276,0.6315789222717285,2.0,1.8767592906951904,0.0,0.0660566613078117,4.17992115020752,0.510236918926239,0.0839796215295791,1.0,1.0,0.3186318576335907,6.0,18.0,1.0,1.0,0.0,0.1852903217077255,-6.499144554138184
LPEPZBJOKDYZAD-UHFFFAOYSA-N,LPEPZBJOKDYZAD,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-5.379509925842285,0.266333132982254,4.300968647003174,5.165752410888672,2.316542863845825,0.8149104118347168,0.7721186280250549,0.7721186280250549,0.5,0.0,2.348971128463745,0.0,0.0036492142826318,1.8549013137817385,0.2504158914089203,0.0114728305488824,0.6314839720726013,0.0,0.0,3.0,14.0,0.0,2.0,0.0,0.1466335356235504,-5.379509925842285
LPFASMYCKDFIDE-DUXPYHPUSA-N,LPFASMYCKDFIDE,C/C=C/C(=O)OCC(=O)Nc1cccc(F)c1,geom_drugs,True,batch4,-4.299596309661865,0.3793416023254394,1.8819571733474727,3.338084936141968,2.3572492599487305,0.7492473125457764,1.0,0.8454599976539612,0.7647058963775635,0.0,2.2674427032470703,0.0,0.016503918915987,2.049700260162353,0.195346862077713,0.0459494702517986,0.6005713939666748,0.0,0.0,6.0,16.0,4.0,1.0,0.0,0.1708642393350601,-4.299596309661865
LPLIRDQZBOMOQI-UHFFFAOYSA-N,LPLIRDQZBOMOQI,O=C1Nc2ccc(Br)cc2C12NNc1ccccc1O2,geom_drugs,True,batch4,-7.219343185424805,0.2906809449195862,1.490242600440979,2.81027889251709,2.8821911811828613,0.8485447764396667,1.0,0.9410965442657472,0.800000011920929,1.0,1.6900100708007812,0.0,0.0,3.757462739944458,0.2280449420213699,0.0,0.8100794553756714,0.0,0.0,3.0,16.0,5.0,3.0,0.0398333333432674,0.1896661818027496,-7.219343185424805
LPPASUBPOSZAQD-UHFFFAOYSA-N,LPPASUBPOSZAQD,O=C(Nc1ccc(Cl)cc1)N1CCSc2ccccc21,geom_drugs,True,batch4,-5.0887885093688965,0.287453144788742,3.654836177825928,3.7219700813293457,0.9839255213737488,0.9138637781143188,1.0,0.8073705434799194,0.6000000238418579,0.0,2.190089464187622,0.0,0.0334447212517261,4.029684066772461,0.3963150084018707,0.0397252887487411,0.7815658450126648,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.1259717494249344,-5.0887885093688965
LPUVPADPTBIFJS-UHFFFAOYSA-N,LPUVPADPTBIFJS,COC(=O)C1C(=O)c2c(n[nH]c2C)CC1(C)C,geom_drugs,True,batch4,-6.77277135848999,0.3516894280910492,0.2066375464200973,1.6662176847457886,3.2751474380493164,0.7855197191238403,1.0,1.0,1.0,0.0,2.224910259246826,0.0,0.0191272757947444,1.3229069709777832,0.8014905452728271,0.0461540557444095,1.0,0.0,0.0,8.0,24.0,5.0,1.0,0.2008333355188369,0.3401190936565399,-6.77277135848999
LPYBZGHTHOZEDU-OUKQBFOZSA-N,LPYBZGHTHOZEDU,CC1(C)CC(/C=C/c2ccccc2)=Nc2ccccc2N1,geom_drugs,True,batch4,-5.049149036407471,0.2156592458486557,4.365790843963623,5.129161834716797,2.255348443984986,0.9820215106010436,0.8714034557342529,0.8454599976539612,0.4285714328289032,1.0,2.0877890586853027,0.0,0.0,4.465673923492432,0.531540036201477,0.0,1.0,0.0,0.0,1.0,16.0,0.0,1.0,0.0,0.1061388552188873,-5.049149036407471
LQEYPDCRHXONIO-UHFFFAOYSA-N,LQEYPDCRHXONIO,CC(NC(=O)c1ccc(F)cc1)c1ccc(F)cc1,geom_drugs,True,batch4,-5.632626056671143,0.3130263686180115,2.287848949432373,3.815114498138428,2.2571146488189697,0.8279569745063782,1.0,0.995836079120636,0.6842105388641357,0.0,2.1381728649139404,0.0,0.0,3.827158689498901,0.3615732789039612,0.0,0.1262979805469513,0.0,0.0,5.0,19.0,2.0,0.0,0.0,0.1752281486988067,-5.632626056671143
LQGUERAXGXAYBG-UHFFFAOYSA-N,LQGUERAXGXAYBG,Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccccc1,geom_drugs,True,batch4,-6.488274574279785,0.2724121212959289,1.03276264667511,2.362783908843994,3.0918612480163574,0.8861649036407471,1.0,1.0,0.8333333134651184,1.0,1.985761404037476,0.0,0.0,3.3821637630462646,0.4630368053913116,0.0,0.8660898208618164,0.0,0.0,5.0,21.0,3.0,0.0,0.0,0.1715375930070877,-6.488274574279785
LQHFBHREJULCND-UHFFFAOYSA-O,LQHFBHREJULCND,C[NH+]1CCCC(OC(=O)c2cc(Br)ccc2Cl)C1,geom_drugs,True,batch4,-6.223326206207275,0.2930667996406555,0.281405508518219,1.8897435665130613,3.3680927753448486,0.9027383327484132,1.0,1.0,0.9444444179534912,0.0,2.3262882232666016,0.0,0.0377211719751358,3.840264320373535,0.0,0.0835841000080108,0.3430899679660797,0.0,0.0,3.0,24.0,3.0,1.0,0.0,0.1396596878767013,-6.223326206207275
LQSXXFQHCWXYNN-UHFFFAOYSA-N,LQSXXFQHCWXYNN,O=C(NCC1CC1)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-5.302116870880127,0.3378389477729797,2.408247709274292,3.5740115642547607,2.8779804706573486,0.783541202545166,0.9892282485961914,0.845880389213562,0.7222222089767456,1.0,1.9562958478927608,0.0,0.0131711782887578,3.259608030319214,0.0,0.0263657663017511,0.1965418606996536,0.0,0.0,7.0,14.0,2.0,2.0,0.0,0.2712165713310241,-5.302116870880127
LQVWGLZOPPBFMU-UHFFFAOYSA-O,LQVWGLZOPPBFMU,COc1ccc(/C=C/c2cccc[n+]2C)c(O)c1,geom_drugs,True,batch4,-6.860385417938232,0.3001357316970825,1.7308135032653809,3.137042999267578,2.416025400161743,0.8325448036193848,1.0,1.0,0.8333333134651184,1.0,1.7889424562454224,0.0,0.0,4.077656269073486,0.454654186964035,0.0,0.5472676157951355,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.2164732813835144,-6.860385417938232
LREKXPVIMOJRAM-UHFFFAOYSA-N,LREKXPVIMOJRAM,Cc1ccccc1C=Nc1ccccc1C(N)=O,geom_drugs,True,batch4,-6.278347492218018,0.3150571882724762,2.888516902923584,3.964332818984986,2.104130268096924,0.8100071549415588,1.0,1.0,0.6666666865348816,1.0,1.8722851276397705,0.0,0.0,5.592844486236572,0.3304553925991058,0.0,1.0,0.0,0.0,8.0,19.0,1.0,1.0,0.0,0.1747672408819198,-6.278347492218018
LRFOYRQXNOMOMV-UHFFFAOYSA-N,LRFOYRQXNOMOMV,Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3)o1,geom_drugs,True,batch4,-5.592807292938232,0.3190234005451202,2.830779790878296,3.3867766857147217,1.5402123928070068,0.804415762424469,1.0,1.0,0.7222222089767456,1.0,2.073172092437744,0.0,0.0,4.58280086517334,0.3445421159267425,0.0,0.2627564072608948,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1544787287712097,-5.592807292938232
LRGGJZBHZBZNIS-UHFFFAOYSA-N,LRGGJZBHZBZNIS,CCOc1ccccc1C(=O)Nc1nncs1,geom_drugs,True,batch4,-4.146260738372803,0.3185946047306061,3.464553117752075,2.5056443214416504,1.382778286933899,0.7535197138786316,0.8005374670028687,0.4466391503810882,0.5882353186607361,0.0,2.144370555877685,0.0,0.0,2.3597209453582764,0.6630088090896606,0.0,0.2708191573619842,1.0,0.7783128023147583,4.0,8.0,4.0,1.0,0.0548000000417232,0.2042181938886642,-4.146260738372803
LRHGUVTYQKKKBU-UHFFFAOYSA-O,LRHGUVTYQKKKBU,OCc1ccccc1C[NH2+]Cc1ccccc1,geom_drugs,True,batch4,-5.924192905426025,0.3702318072319031,2.145192146301269,3.4198782444000244,2.6186325550079346,0.815942645072937,1.0,1.0,0.7647058963775635,1.0,1.948312878608704,0.0,0.1317227631807327,3.5960304737091064,0.4008132219314575,0.1369902193546295,1.0,0.0,0.0,8.0,21.0,2.0,2.0,0.0,0.1251743286848068,-5.924192905426025
LRIGNUODMUQSFM-UHFFFAOYSA-N,LRIGNUODMUQSFM,Cc1cc(C(C)(C)C)cc(C)c1Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2,geom_drugs,True,batch4,-4.063910961151123,0.2500006258487701,5.549387454986572,6.559727191925049,2.510618209838867,1.451698899269104,1.0,1.0,0.3225806355476379,0.0,2.1467556953430176,0.0,1.313334564656543e-06,8.978462219238281,0.0,0.0110852662473917,0.4808565676212311,0.0,0.0,6.0,23.0,0.0,0.0,0.0,0.2682459056377411,-4.063910961151123
LRKMRFGCDIDHQF-UHFFFAOYSA-O,LRKMRFGCDIDHQF,Cc1ccc(C)c(NC(=O)C[n+]2ccccc2)c1,geom_drugs,True,batch4,-6.763087749481201,0.3032078742980957,0.7077642679214478,2.2552924156188965,3.1477622985839844,0.8441003561019897,1.0,1.0,0.8333333134651184,0.0,2.3382725715637207,0.0,0.0,2.500779390335083,0.0,0.0,0.7342612147331238,0.0,0.0,6.0,23.0,3.0,1.0,0.0,0.1920956224203109,-6.763087749481201
LRNPSGUAFBKGRH-UHFFFAOYSA-N,LRNPSGUAFBKGRH,O=C(Nc1ccc(F)cc1F)c1noc2c1CCC2,geom_drugs,True,batch4,-5.591334342956543,0.3548313081264496,1.7081011533737185,3.1950643062591557,2.776228904724121,0.7704946398735046,1.0,0.9698926210403442,0.7894737124443054,0.0,2.5047686100006104,0.0,0.0,3.237503290176392,0.0,0.0,0.6333622932434082,0.0,0.0,5.0,18.0,4.0,2.0,0.0,0.168540209531784,-5.591334342956543
LRPKUYIGHIAXRC-UHFFFAOYSA-N,LRPKUYIGHIAXRC,Cc1cccc(NC(=O)c2cc[n+]([O-])cc2)c1C,geom_drugs,True,batch4,-6.155615329742432,0.329414963722229,1.222919225692749,1.5515611171722412,3.175483465194702,0.8038709759712219,1.0,1.0,0.8333333134651184,0.0,2.248202323913574,0.0,0.0,1.894973397254944,0.4393558204174042,0.0,1.0,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.1461730748414993,-6.155615329742432
LRRGMCGQBIRCJD-UHFFFAOYSA-N,LRRGMCGQBIRCJD,CC1SCCN1S(=O)(=O)c1ccc2ccccc2c1,geom_drugs,True,batch4,-5.701982498168945,0.2799425423145294,1.727515697479248,3.1495487689971924,2.4846110343933105,0.892329752445221,1.0,1.0,0.7894737124443054,0.0,2.309635162353516,0.0,0.0,2.2105600833892822,0.98013436794281,0.0,0.7224572896957397,0.0,0.0,8.0,21.0,3.0,0.0,0.0,0.2291061282157898,-5.701982498168945
LSDTZRXQOXPXFY-UHFFFAOYSA-N,LSDTZRXQOXPXFY,CC1CCc2c(C(=O)Nc3nccs3)csc2C1,geom_drugs,True,batch4,-4.790460109710693,0.2356021106243133,4.210267543792725,5.206745624542236,2.538858413696289,0.8482580780982971,0.7390418648719788,0.4466391503810882,0.5,0.0,2.105400323867798,0.0,0.0,4.4188761711120605,0.0,0.0,0.272565096616745,0.0,0.0,2.0,8.0,3.0,0.0,0.0,0.1500948965549469,-4.790460109710693
LSIWXDPULIKEFZ-UHFFFAOYSA-N,LSIWXDPULIKEFZ,Cc1cc(C)c(NC(=O)c2ccoc2C)c(C)c1,geom_drugs,True,batch4,-5.732985973358154,0.3034399151802063,0.9244599342346193,1.3523054122924805,2.98588490486145,0.8436989188194275,1.0,1.0,0.9444444179534912,0.0,2.264233350753784,0.0,0.0,1.4084126949310305,0.7512281537055969,0.0,1.0,0.0,0.0,8.0,25.0,3.0,2.0,0.0,0.2888353765010834,-5.732985973358154
LSLBZAFVKUEBJS-UHFFFAOYSA-N,LSLBZAFVKUEBJS,Cc1cc(C)cc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1,geom_drugs,True,batch4,-5.228482246398926,0.2389572560787201,4.394954204559326,5.224291324615479,2.402974367141724,0.9738494753837584,1.0,0.8973469734191895,0.550000011920929,2.0,1.9935561418533323,0.0,0.0,5.1562581062316895,0.154928833246231,0.0,0.7794449329376221,0.0,0.0,9.0,18.0,1.0,2.0,0.0,0.1850930303335189,-5.228482246398926
LTFFBQLSZOAGIS-UHFFFAOYSA-N,LTFFBQLSZOAGIS,CC1CN(C(=O)Nc2ccc(F)cc2F)CC(C)O1,geom_drugs,True,batch4,-6.586590766906738,0.3119004666805267,1.1288249492645264,2.649329423904419,3.0680084228515625,0.8456487655639648,1.0,1.0,0.8421052694320679,0.0,2.322441339492798,0.0,0.0212926995009183,3.345454454421997,0.0,0.0428112372756004,0.3540828227996826,0.0,0.0,1.0,21.0,3.0,2.0,0.0,0.1681681275367736,-6.586590766906738
LTRXNNNQQNNYIO-UHFFFAOYSA-O,LTRXNNNQQNNYIO,O=C(C[n+]1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch4,-6.43648624420166,0.2816172242164612,0.6127647161483765,1.3545578718185425,3.2046351432800293,0.896114706993103,1.0,1.0,0.7142857313156128,0.0,2.267878293991089,0.0,0.006934655830264,4.459390640258789,0.6778466105461121,0.010309312492609,0.4637285470962524,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.1496465355157852,-6.43648624420166
LTSLFNBPLYFMAG-FYWRMAATSA-N,LTSLFNBPLYFMAG,O/N=C1\CCC2CN(C3CCCCC3)CC2C1,geom_drugs,True,batch4,-6.109567165374756,0.3182976543903351,2.357746362686157,1.870293974876404,2.395373821258545,0.8658638000488281,1.0,1.0,0.7647058963775635,0.0,2.378048896789551,0.0,0.0593769960105419,1.4128361940383911,0.8277684450149536,0.1319463700056076,1.0,0.0,0.0,7.0,23.0,3.0,2.0,0.0,0.1304380297660827,-6.109567165374756
LTTXLODSULZMKH-UHFFFAOYSA-N,LTTXLODSULZMKH,Cc1ccc(NC(=O)c2c(C)noc2C)cc1,geom_drugs,True,batch4,-5.099945545196533,0.3555607497692108,2.310490131378174,3.453857183456421,2.1855485439300537,0.7695770859718323,1.0,0.9711086750030518,0.7058823704719543,0.0,2.3577873706817627,0.0,0.0,3.655465602874756,0.4125984311103821,0.0,1.0,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1214636787772178,-5.099945545196533
LUFJCZIBTYMIQU-UHFFFAOYSA-N,LUFJCZIBTYMIQU,CCOC(=O)c1sc2nc(C)[nH]c(=S)c2c1C,geom_drugs,True,batch4,-5.290799617767334,0.2991328239440918,3.65693998336792,2.853624105453491,1.53479266166687,0.7986523509025574,0.8713697195053101,0.6719930768013,0.5882353186607361,1.0,1.8720927238464355,0.0,0.0179564673453569,2.1248087882995605,0.2541851699352264,0.0479474961757659,1.0,0.0,0.0,1.0,13.0,2.0,2.0,0.0,0.1872092187404632,-5.290799617767334
LUKBXSAWLPMMSZ-OWOJBTEDSA-N,LUKBXSAWLPMMSZ,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,geom_drugs,True,batch4,-5.971590518951416,0.3490422368049621,2.5836758613586426,2.1164495944976807,1.9065927267074585,0.7470394372940063,0.9013687372207642,0.8195165395736694,0.5882353186607361,0.0,2.106112480163574,0.0,0.0,5.6851115226745605,0.7663753032684326,0.0,0.7480002045631409,0.0,0.0,3.0,14.0,1.0,2.0,0.0038333332631736,0.1258640438318252,-5.971590518951416
LUKBXSAWLPMMSZ-UHFFFAOYSA-N,LUKBXSAWLPMMSZ,Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,geom_drugs,True,batch4,-5.971590518951416,0.349528968334198,2.5836758613586426,2.1164495944976807,1.9065927267074585,0.7464372515678406,0.9013687372207642,0.8195165395736694,0.5882353186607361,0.0,2.106112480163574,0.0,0.0,5.6851115226745605,0.7663753032684326,0.0,0.7480002045631409,0.0,0.0,3.0,14.0,1.0,2.0,0.0038333332631736,0.1258640438318252,-5.971590518951416
LURMIKVZJSMXQE-UHFFFAOYSA-O,LURMIKVZJSMXQE,CCN(CC)CC[NH+]1c2ccccc2Sc2ccccc21,geom_drugs,True,batch4,-4.040482044219971,0.2760363221168518,4.415299415588379,4.471416473388672,0.7758999466896057,1.0427240133285522,1.0,0.9792460799217224,0.4761904776096344,0.0,2.3000693321228027,0.0,0.052154466509819,3.681273460388184,0.0,0.1105273589491844,0.3684604167938232,0.0,0.0,6.0,23.0,2.0,2.0,0.0,0.124963104724884,-4.040482044219971
LVCNFMYUKISBSB-VGOFMYFVSA-N,LVCNFMYUKISBSB,Fc1ccccc1/C=N/Nc1ccc(Cl)nn1,geom_drugs,True,batch4,-6.79428243637085,0.3769887089729309,1.7139554023742676,3.0633623600006104,2.478943109512329,0.7304946184158325,1.0,0.7704821825027466,0.7647058963775635,1.0,1.8860050439834597,0.0,0.0,4.378328323364258,0.0,0.0,0.4751778244972229,0.0,0.0,2.0,13.0,4.0,0.0,0.0,0.1810431629419326,-6.79428243637085
LVFUJBNKVVMXQX-UHFFFAOYSA-N,LVFUJBNKVVMXQX,Cc1cccc(C(=O)c2c(N)sc3c2CCC(C)C3)c1,geom_drugs,True,batch4,-5.567674160003662,0.2438172101974487,3.973860025405884,5.140594959259033,2.272111415863037,0.9558709859848022,0.927312195301056,0.8454599976539612,0.5,0.0,2.157731533050537,0.0,0.0,3.976087808609009,0.4139812588691711,0.0,0.8233343362808228,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.2096606642007827,-5.567674160003662
LVNLTLKEXZTLQO-OVCLIPMQSA-N,LVNLTLKEXZTLQO,O=C(/C=N/O)Nc1ccc2sc3ccccc3c2c1,geom_drugs,True,batch4,-4.982381820678711,0.3217355012893677,3.095059633255005,2.017505645751953,1.2662116289138794,0.8119570016860962,0.9805635213851928,0.6938678622245789,0.6315789222717285,1.0,2.034387350082397,0.0,0.0286605767905712,5.144558906555176,0.0,0.147524893283844,0.3035214245319366,0.0,0.0,0.0,12.0,4.0,1.0,0.0281666666269302,0.4718652665615082,-4.982381820678711
LVOFJMJBDXPNCX-UHFFFAOYSA-N,LVOFJMJBDXPNCX,O=C(Nc1ccncc1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-5.79350471496582,0.3392000198364258,1.419191598892212,2.676725387573242,3.107041597366333,0.8036988973617554,1.0,0.9427480697631836,0.7777777910232544,0.0,2.170217037200928,0.0,0.0214693788439035,3.0258617401123047,0.0,0.0432655178010463,0.77051842212677,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.1066681742668151,-5.79350471496582
LVOGUWDPFMTDPP-UHFFFAOYSA-N,LVOGUWDPFMTDPP,COc1ccc(Br)c(C(=O)Nc2ccc(F)cc2)c1,geom_drugs,True,batch4,-5.823295593261719,0.3007130622863769,0.4738933742046356,1.7149903774261477,3.052272319793701,0.8484874367713928,1.0,1.0,0.8947368264198303,0.0,2.2936055660247803,0.0,0.0,2.100297689437866,0.0,0.0,0.7984742522239685,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.2151969820261001,-5.823295593261719
LVRIWUAOPNEYRV-UHFFFAOYSA-N,LVRIWUAOPNEYRV,CCNC(=O)c1sc(-c2ccccc2)nc1C,geom_drugs,True,batch4,-5.687310218811035,0.3218456208705902,2.4264161586761475,1.9560730457305908,2.0330402851104736,0.8005161285400391,1.0,0.86733478307724,0.7058823704719543,1.0,2.081386089324951,0.0,0.0,4.540198802947998,0.598864734172821,0.0,0.3424987196922302,0.0,0.0,1.0,14.0,1.0,1.0,0.0,0.1518721729516983,-5.687310218811035
LVURQKNAXNXJLD-UHFFFAOYSA-N,LVURQKNAXNXJLD,Nc1ncnc(Nc2cccc(C(F)(F)F)c2)n1,geom_drugs,True,batch4,-5.746535301208496,0.391473114490509,1.987134575843811,3.049579620361328,2.8133304119110107,0.7121433615684509,1.0,0.7676295638084412,0.7777777910232544,1.0,1.8236359357833865,0.0,0.000524834729731,6.28909158706665,0.2460176795721054,0.0114055154845118,0.6677334308624268,0.0,0.0,3.0,13.0,5.0,2.0,0.2786666750907898,0.1367178708314895,-5.746535301208496
LVVGKPGKLWGIFV-UHFFFAOYSA-N,LVVGKPGKLWGIFV,Cc1ccc(NC(=O)CCn2cccc2)cc1C,geom_drugs,True,batch4,-5.311666011810303,0.2867233753204345,2.6730189323425293,3.4051225185394287,2.0041513442993164,0.8557992577552795,1.0,0.8973469734191895,0.6111111044883728,1.0,1.942134141921997,0.0,0.0,4.382287502288818,0.2470145225524902,0.0,0.4175930619239807,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1457942724227905,-5.311666011810303
LWBCMDZSFPGJCQ-UHFFFAOYSA-N,LWBCMDZSFPGJCQ,O=C(CCl)NCc1c(Cl)cccc1-n1cccc1,geom_drugs,True,batch4,-4.941283226013184,0.2246169596910476,4.537634372711182,5.622030735015869,1.9876552820205688,0.8475412130355835,0.7334886789321899,0.6719930768013,0.4444444477558136,1.0,1.7579054832458496,0.0,0.0,8.36116886138916,0.0,0.0,0.3198119103908539,0.0,0.0,1.0,13.0,1.0,0.0,0.0,0.2858254909515381,-4.941283226013184
LWHZXTWETGZAPA-UHFFFAOYSA-N,LWHZXTWETGZAPA,c1cc2ccc3ccc(CN4CCOCC4)c4ccc(c1)c2c34,geom_drugs,True,batch4,-3.546037435531616,0.3106019496917724,5.260961055755615,6.161867618560791,1.6771444082260132,1.009347677230835,1.0,0.8754721879959106,0.4347825944423675,0.0,2.5069079399108887,0.0,0.1239398866891861,2.6964633464813232,0.7210333943367004,0.1320504397153854,1.0,0.0,0.0,1.0,19.0,2.0,2.0,0.0,0.1219095364212989,-3.546037435531616
LWJALJDRFBXHKX-UHFFFAOYSA-N,Bromantane,Brc1ccc(NC2C3CC4CC(C3)CC2C4)cc1,labeled,True,batch0|batch4,-6.957140922546387,0.2685827612876892,2.23269271850586,3.5876452922821045,2.279311418533325,0.8958852887153625,1.0,1.0,0.7222222089767456,1.0,2.093402862548828,0.0,0.0,4.526907444000244,0.0,0.0,0.6171855926513672,0.0,0.0,14.0,28.0,1.0,0.0,0.0,0.3407661914825439,-6.957140922546387
LWPCRBAQMVAODQ-UHFFFAOYSA-N,LWPCRBAQMVAODQ,O=C1CCC2(CC1)NC(=O)N(c1ccccc1)N2,geom_drugs,True,batch4,-7.157029151916504,0.341944545507431,0.7925311923027039,2.3728578090667725,3.067932367324829,0.7964157462120056,1.0,1.0,0.9444444179534912,0.0,2.188755750656128,0.0,0.0157434362918138,2.0803158283233643,0.1852718144655227,0.0430772043764591,0.7014365196228027,0.0,0.0,4.0,24.0,4.0,1.0,0.019200000911951,0.1606087833642959,-7.157029151916504
LWQAMKASNJJQHH-UHFFFAOYSA-N,LWQAMKASNJJQHH,Cc1ccc(NC(=O)c2scc3c2CCCC3)cc1,geom_drugs,True,batch4,-5.110149383544922,0.2792348861694336,3.2902960777282715,3.118719577789306,0.990000545978546,0.8941648602485657,1.0,0.8714034557342529,0.5789473652839661,0.0,2.163292169570923,0.0,0.0,4.150985240936279,0.3039128184318542,0.0,0.1949099898338318,0.0,0.0,11.0,17.0,2.0,1.0,0.0,0.1452405899763107,-5.110149383544922
LWRSLWDTFYXZRF-UHFFFAOYSA-O,LWRSLWDTFYXZRF,CC[NH+](CC)Cc1ccccc1Sc1ccccc1,geom_drugs,True,batch4,-5.4579362869262695,0.2454109489917755,3.424539804458618,3.722987413406372,1.2313711643218994,0.977548360824585,0.93301922082901,0.8454599976539612,0.5263158082962036,0.0,2.192335367202759,0.0,0.0083008557558059,6.499354839324951,0.4280409812927246,0.1261906623840332,0.0585889928042888,0.0,0.0,6.0,15.0,0.0,1.0,0.0,0.2425132989883422,-5.4579362869262695
LWZCTGITCKYSHH-UHFFFAOYSA-O,LWZCTGITCKYSHH,COc1ccc(OCC#CC[NH2+]C(C)(C)C)cc1,geom_drugs,True,batch4,-5.195441246032715,0.2645759582519531,1.982729434967041,3.1101317405700684,3.05558443069458,0.9165591597557068,1.0,0.9711086750030518,0.6666666865348816,1.0,2.097144603729248,0.0,0.0066735511645674,6.218499183654785,0.0,0.1302080303430557,1.0,0.0,0.0,7.0,19.0,2.0,3.0,0.0,0.1170365363359451,-5.195441246032715
LXDNCMFCWLSUAO-UHFFFAOYSA-N,LXDNCMFCWLSUAO,Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch4,-3.4976353645324707,0.142028346657753,6.1224775314331055,5.916692733764648,0.4006803333759308,1.2206451892852783,0.6079601049423218,0.520400881767273,0.2592592537403106,1.0,1.9745762348175049,0.0,0.0,7.360973358154297,0.0694075301289558,0.0,0.349692702293396,0.0,0.0,4.0,8.0,0.0,1.0,0.0,0.3131073713302612,-3.4976353645324707
LXHGPTLSFNAXKY-UHFFFAOYSA-N,LXHGPTLSFNAXKY,O=C(Cc1cccs1)NCc1cccc(Cl)c1,geom_drugs,True,batch4,-5.921304702758789,0.3217594921588897,1.849441766738892,3.236075162887573,2.7843258380889893,0.8147670030593872,1.0,0.8714034557342529,0.7058823704719543,0.0,2.1677205562591557,0.0,0.0,2.7932705879211426,0.6672775745391846,0.0,0.8147391676902771,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1586046665906906,-5.921304702758789
LXHWLVUDHIGVBR-UHFFFAOYSA-N,LXHWLVUDHIGVBR,NC(N)=NN=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch4,-3.944331169128418,0.2815909683704376,4.754732608795166,3.94254732131958,0.957027792930603,0.7668817043304443,0.6938678622245789,0.6938678622245789,0.4444444477558136,0.0,2.154296636581421,0.0,0.0009207592811435,7.110819816589356,0.534529983997345,0.0421431176364421,0.3686848878860473,0.0,0.0,2.0,12.0,0.0,0.0,0.0,0.2608348727226257,-3.944331169128418
LXOAEMLAVWXIKY-UHFFFAOYSA-N,LXOAEMLAVWXIKY,CC(C)Cc1[nH]c(=O)c(C#N)c2c1CCCC2,geom_drugs,True,batch4,-5.398566722869873,0.2275112867355346,4.5028910636901855,5.123173236846924,1.75471293926239,0.8185806274414062,0.6733574271202087,0.468513935804367,0.529411792755127,1.0,1.634950876235962,0.0,0.0,3.70146369934082,0.0,0.0,0.2969582974910736,0.0,0.0,2.0,6.0,3.0,1.0,0.0,0.1619359850883484,-5.398566722869873
LYDJZEBXXNBKNQ-UHFFFAOYSA-N,LYDJZEBXXNBKNQ,C#CC[N+](C)(C)C(C#Cc1ccccc1)CC=C,geom_drugs,True,batch4,-3.4726593494415283,0.2712957561016083,0.3450234830379486,1.394604206085205,3.163846254348755,0.9174767136573792,1.0,1.0,0.9444444179534912,0.0,2.231346845626831,0.0,0.0,2.873388767242432,0.0,0.0,0.2038882970809936,0.0,0.0,12.0,31.0,1.0,1.0,0.0,0.3293311595916748,-3.4726593494415283
LYGHHUDFYVNVBU-UHFFFAOYSA-N,LYGHHUDFYVNVBU,O=C(Nc1cccnc1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-5.945300102233887,0.3284849226474762,1.7421966791152954,2.7238948345184326,3.0683178901672363,0.8047025203704834,1.0,0.9427480697631836,0.7777777910232544,1.0,1.9251682758331297,0.0,0.0214828308671712,3.247067928314209,0.0,0.0429894663393497,0.4460151791572571,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.1861293166875839,-5.945300102233887
LYRPEDZAGKNIQD-UHFFFAOYSA-N,LYRPEDZAGKNIQD,O=C(NNC(=O)c1ccco1)c1ccccc1,geom_drugs,True,batch4,-4.972044467926025,0.4009624421596527,1.9673190116882324,3.0127415657043457,2.7773237228393555,0.7213190197944641,1.0,0.6679243445396423,0.7647058963775635,0.0,2.3652889728546143,0.0,0.0150139424949884,1.0986380577087402,0.7799014449119568,0.0452820062637329,1.0,0.0,0.0,4.0,11.0,5.0,1.0,0.1889999955892563,0.1430078744888305,-4.972044467926025
LZFRWWOCEZKRJS-ZSOXZCCMSA-N,LZFRWWOCEZKRJS,O=C(NC1CC1)[C@@H]1CSC2c3ccccc3C(=O)N21,geom_drugs,True,batch4,-7.404671192169189,0.2892650663852691,0.7432409524917603,1.9554715156555176,3.299161195755005,0.8510967493057251,1.0,0.9929835200309752,0.8421052694320679,1.0,2.0517523288726807,0.0,0.0,1.5265491008758545,0.5955125093460083,0.0,0.7607679963111877,0.0,0.0,2.0,18.0,4.0,1.0,0.0,0.2641884684562683,-7.404671192169189
LZIVTMKZXYGBTB-UHFFFAOYSA-N,LZIVTMKZXYGBTB,NNC(=O)c1cccnc1Oc1ccccc1,geom_drugs,True,batch4,-5.783680438995361,0.3348236680030823,3.284118175506592,4.283562660217285,2.2792136669158936,0.7279139757156372,0.8631591796875,0.7457547783851624,0.5882353186607361,2.0,1.7625852823257446,0.0,0.0,6.3977952003479,0.1819463074207306,0.0,0.7901887893676758,0.0,0.0,4.0,14.0,2.0,1.0,0.1149333342909812,0.1947543025016784,-5.783680438995361
LZNHPFPXUHCVLE-UHFFFAOYSA-N,LZNHPFPXUHCVLE,Cc1cccc(Cl)c1OCCCn1ccnc1,geom_drugs,True,batch4,-5.853249549865723,0.3555269837379455,1.327136516571045,1.261172890663147,2.59785270690918,0.8168601989746094,1.0,1.0,0.9411764740943908,0.0,2.283419609069824,0.0,0.078208602964878,5.104010581970215,0.3983075022697449,0.1935805976390838,0.4497493803501129,0.0,0.0,11.0,25.0,3.0,1.0,0.0,0.1405998319387436,-5.853249549865723
LZNVVOSDYYOMGG-UHFFFAOYSA-N,LZNVVOSDYYOMGG,Fc1ccc(NC(=S)N2CCc3ccccc3C2)c(F)c1,geom_drugs,True,batch4,-6.189940929412842,0.2588149905204773,4.358090400695801,4.856262683868408,1.0650928020477295,0.9261361956596376,1.0,0.9970521926879884,0.5714285969734192,1.0,1.9594494104385376,0.0,0.0,5.1138596534729,0.2862856090068817,0.0,0.4489411115646362,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.1745424121618271,-6.189940929412842
LZPPLASYJCGYQD-UHFFFAOYSA-N,LZPPLASYJCGYQD,CSc1ncccc1C(=O)Nc1ncc(C)s1,geom_drugs,True,batch4,-4.9371867179870605,0.3053022027015686,3.139202833175659,4.370246410369873,2.383927583694458,0.7907096743583679,0.8646905422210693,0.5722878575325012,0.5882353186607361,0.0,2.2398605346679688,0.0,0.0,4.3713059425354,0.2312356084585189,0.0,0.3984062373638153,0.0,0.0,5.0,11.0,3.0,0.0,0.0,0.2255145460367202,-4.9371867179870605
LZSPYXRRVCVACQ-UHFFFAOYSA-N,LZSPYXRRVCVACQ,COc1ccc(NC(=O)Cc2ccccc2)cc1,geom_drugs,True,batch4,-5.243521690368652,0.3101120293140411,3.0582454204559326,3.6350739002227774,1.7995423078536987,0.8212760090827942,0.9709548354148864,0.7716982960700989,0.6111111044883728,0.0,2.189321517944336,0.0,0.0,4.356979846954346,0.3466845452785492,0.0,1.0,0.0,0.0,6.0,15.0,3.0,2.0,0.0,0.1277896761894226,-5.243521690368652
LZVRJIYLOAFTCB-UHFFFAOYSA-N,LZVRJIYLOAFTCB,O=C(CSc1ccc(F)cc1)Nc1ccccc1Br,geom_drugs,True,batch4,-5.596446514129639,0.2825067639350891,1.6914068460464478,2.6443064212799072,3.191744089126587,0.8859354853630066,1.0,0.8961308598518372,0.6842105388641357,0.0,2.162981033325196,0.0,0.0,3.376016855239868,0.0,0.0,0.7316464781761169,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1920927762985229,-5.596446514129639
LZYZYGLFWUPFCS-UHFFFAOYSA-N,LZYZYGLFWUPFCS,S=C1NC2(CCS1)Oc1ccccc1C1CC(c3ccccc3)=NN12,geom_drugs,True,batch4,-5.294743537902832,0.2491998821496963,4.299964904785156,3.256088256835937,1.275904893875122,1.1111971139907837,0.9943947792053224,0.8714034557342529,0.4399999976158142,0.0,2.369537115097046,0.0,0.0,4.845515727996826,0.6168661117553711,0.0,0.4789285659790039,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1434605121612548,-5.294743537902832
MAFSYASCVXATIS-LBPRGKRZSA-N,MAFSYASCVXATIS,CC(C)CN1C(Nc2ccccc2)=NC[C@@H]1C,geom_drugs,True,batch4,-4.518128871917725,0.3056885302066803,2.9945082664489746,3.806428194046021,1.9426177740097048,0.8539354801177979,1.0,0.7716982960700989,0.6470588445663452,0.0,2.2263195514678955,0.0,0.0177072063088417,4.185902118682861,0.2777209281921386,0.0451558418571949,0.6453503966331482,0.0,0.0,3.0,15.0,3.0,0.0,0.0,0.1491488069295883,-4.518128871917725
MAMUGDCJLAKCPT-UHFFFAOYSA-N,MAMUGDCJLAKCPT,c1ccc2c(CNC3CCCCC3)c[nH]c2c1,geom_drugs,True,batch4,-6.027588367462158,0.3215205669403076,3.72923755645752,3.715599775314331,1.115654706954956,0.8276989459991455,1.0,0.9192217588424684,0.7058823704719543,2.0,1.766397476196289,0.0,0.0629539638757705,4.976554393768311,0.4264994263648987,0.1385789215564727,1.0,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.1317141950130462,-6.027588367462158
MAOPIIGFJUIBSL-UHFFFAOYSA-N,MAOPIIGFJUIBSL,N#Cc1c(N)nc2c(c1-c1ccccc1)CCCC2,geom_drugs,True,batch4,-4.513644695281982,0.2652889192104339,4.418462753295898,4.577546119689941,0.9066908955574036,0.8488602042198181,0.8591373562812805,0.7976417541503906,0.4736842215061188,0.0,2.1358962059021,0.0,0.0,7.418938159942627,0.1630675792694091,0.0,0.4917738735675812,0.0,0.0,1.0,14.0,1.0,1.0,0.0149999996647238,0.3216256499290466,-4.513644695281982
MAPXJQJZOWFCFC-UHFFFAOYSA-N,MAPXJQJZOWFCFC,Cc1cc(Br)ccc1N=C1C(=O)Nc2ccccc21,geom_drugs,True,batch4,-7.379766464233398,0.292204201221466,1.237412452697754,2.713639974594116,2.823047876358032,0.8458494544029236,1.0,1.0,0.8947368264198303,1.0,1.9900662899017332,0.0,0.0,3.0849549770355225,0.0,0.0,0.4618748426437378,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.1424506306648254,-7.379766464233398
MARBJSDTJFJORF-UHFFFAOYSA-N,MARBJSDTJFJORF,O=C(CN1CCOCC1)NCc1ccccc1,geom_drugs,True,batch4,-5.36945915222168,0.3226065635681152,1.1745833158493042,2.5534543991088867,2.7353734970092773,0.8135340213775635,1.0,1.0,0.8823529481887817,0.0,2.3833463191986084,0.0,0.0,2.727150678634644,0.6924464702606201,0.0,1.0,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.1960517317056656,-5.36945915222168
MAUNUBZUQAWSGA-UHFFFAOYSA-N,MAUNUBZUQAWSGA,CCC(NC(=O)C1CCC1)c1ccc(C)cc1,geom_drugs,True,batch4,-5.52593469619751,0.2832919359207153,3.053049087524414,3.1736862659454346,1.3965643644332886,0.8624229431152344,1.0,0.9970521926879884,0.7058823704719543,1.0,1.8236013650894165,0.0,0.0,4.323206901550293,0.5168777108192444,0.0,0.6470345258712769,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1434671133756637,-5.52593469619751
MBAKLDOTTWOQOV-UHFFFAOYSA-N,MBAKLDOTTWOQOV,Oc1c(Br)cc(Br)cc1C=NCc1ccccc1,geom_drugs,True,batch4,-4.721148014068604,0.3308214843273163,3.5288658142089844,4.55314826965332,2.442373037338257,0.8688172101974487,0.9110243320465088,0.8235852122306824,0.5,0.0,2.3872640132904053,0.0,0.1398247182369232,3.207240581512451,0.5895662903785706,0.13982655107975,1.0,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.131968080997467,-4.721148014068604
MBCMAJKYSIFXFC-UHFFFAOYSA-N,MBCMAJKYSIFXFC,O=C1NC(=O)C2=Cc3ccc(O)cc3OC2(O)N1,geom_drugs,True,batch4,-5.42598295211792,0.3858802020549774,3.3370280265808105,2.6289632320404053,1.5824916362762451,0.697318971157074,0.9353557229042052,0.7676295638084412,0.6666666865348816,1.0,2.029583215713501,0.0,0.0,3.451035022735596,0.6725143790245056,0.0,0.4914844036102295,0.0,0.0,1.0,13.0,3.0,4.0,0.3420714139938354,0.2185819745063781,-5.42598295211792
MBDFYORTHJQNEZ-UHFFFAOYSA-N,MBDFYORTHJQNEZ,Clc1ccccc1-c1nnc(CNC2CC2)o1,geom_drugs,True,batch4,-5.96028470993042,0.3694778978824615,1.608028769493103,2.5407934188842773,3.168575525283813,0.7772042751312256,1.0,0.9070757627487184,0.8235294222831726,1.0,2.0155580043792725,0.0,0.0665398016571998,5.025012969970703,0.3195312023162842,0.1530046314001083,1.0,0.0,0.0,1.0,15.0,4.0,2.0,0.0,0.1523110121488571,-5.96028470993042
MBDMYVCQNYEOCM-UHFFFAOYSA-N,MBDMYVCQNYEOCM,COC(=O)CNC(=O)Cc1c(F)cccc1Cl,geom_drugs,True,batch4,-6.302037239074707,0.3569482564926147,1.5291705131530762,2.8557920455932617,2.85678768157959,0.7706379890441895,1.0,0.9577466249465942,0.8235294222831726,0.0,2.1754307746887207,0.0,0.0049573918804526,5.626240253448486,0.2871182858943939,0.0431933850049972,0.3405642211437225,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.2303834408521652,-6.302037239074707
MCKUIRNAGZEMMF-UHFFFAOYSA-N,MCKUIRNAGZEMMF,COc1cccc(NC(=O)c2cccnn2)c1,geom_drugs,True,batch4,-4.773027896881104,0.3840954601764679,2.2797930240631104,3.5396111011505127,2.110842704772949,0.7297777533531189,0.9861504435539246,0.7198113203048706,0.7058823704719543,0.0,2.4677958488464355,0.0,0.0,3.186481714248657,0.0,0.0,0.4711692035198211,0.0,0.0,4.0,12.0,4.0,1.0,0.0548000000417232,0.1247135400772094,-4.773027896881104
MCOHHQUNMVZBEJ-UHFFFAOYSA-N,MCOHHQUNMVZBEJ,COc1ccc(C)cc1NC(=S)N1CCOCC1,geom_drugs,True,batch4,-4.842134952545166,0.2490440309047699,4.455528259277344,5.009097099304199,1.2212506532669067,0.8760716915130615,0.8891026377677917,0.7457547783851624,0.5555555820465088,1.0,1.787311315536499,0.0,0.0,5.584372043609619,0.3192908763885498,0.0,0.784988522529602,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1650293171405792,-4.842134952545166
MCQNJVTWBKYZCJ-UHFFFAOYSA-N,MCQNJVTWBKYZCJ,O=C(Nc1ccc2c(c1)OCCO2)C1CCC1,geom_drugs,True,batch4,-5.7535576820373535,0.3486496210098266,2.0183608531951904,3.071028232574463,2.9989571571350098,0.7657061219215393,1.0,0.8454599976539612,0.7647058963775635,1.0,1.822630524635315,0.0,0.0,5.108176708221436,0.2055613100528717,0.0,0.6161605715751648,0.0,0.0,3.0,15.0,4.0,3.0,0.0,0.1132236719131469,-5.7535576820373535
MCZCBNQTEJGAQM-UHFFFAOYSA-N,MCZCBNQTEJGAQM,COc1ccc(CN2CCOCC2)c(C)c1C,geom_drugs,True,batch4,-5.907960414886475,0.3302575647830963,0.6804957389831543,1.2057030200958252,3.025594711303711,0.8494623899459839,1.0,1.0,0.9411764740943908,0.0,2.264999389648437,0.0,0.0668636336922645,1.465590000152588,0.8888959288597107,0.1418400108814239,1.0,0.0,0.0,13.0,30.0,2.0,3.0,0.0,0.1222575157880783,-5.907960414886475
MDFUPRAKDIDHQG-UHFFFAOYSA-N,MDFUPRAKDIDHQG,O=C(Nc1ccc(F)cc1)Nc1cnccn1,geom_drugs,True,batch4,-5.494034290313721,0.3819563388824463,3.539494752883911,4.257273197174072,2.075350761413574,0.7002437114715576,0.875620424747467,0.6707769632339478,0.6470588445663452,1.0,2.006042957305908,0.0,0.0290607754141092,4.455735683441162,0.3089782297611236,0.043103639036417,1.0,0.0,0.0,5.0,12.0,3.0,1.0,0.0690999999642372,0.3668047487735748,-5.494034290313721
MDOLUNIFQDWRTD-UHFFFAOYSA-N,MDOLUNIFQDWRTD,Cc1ccc(C)c(NC(=O)c2ccccc2O)c1,geom_drugs,True,batch4,-5.760921001434326,0.3141559362411499,0.6127437949180603,2.182647705078125,3.264620542526245,0.8112974762916565,1.0,1.0,0.9444444179534912,1.0,2.015254497528076,0.0,0.0,4.181209087371826,0.0703693628311157,0.0,0.4037490785121918,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.2079576849937439,-5.760921001434326
MDOYUBLKTKFVIF-UHFFFAOYSA-N,MDOYUBLKTKFVIF,O=S(=O)(Nc1ccc(Cl)cn1)c1ccc(Cl)cc1,geom_drugs,True,batch4,-4.325925827026367,0.3100418746471405,3.331530809402466,3.561446189880371,1.1638054847717283,0.8172903060913086,1.0,0.7076653242111206,0.6666666865348816,1.0,1.8277045488357544,0.0,0.0,4.930728435516357,0.2795475721359253,0.0,0.5433758497238159,0.0,0.0,3.0,12.0,3.0,0.0,0.0,0.2040443569421768,-4.325925827026367
MDQVQKUDFDEWNY-UHFFFAOYSA-N,MDQVQKUDFDEWNY,CC1CC(=O)C2=C(C1)Nc1ncnn1C2c1ccccc1,geom_drugs,True,batch4,-5.961325168609619,0.26361945271492,3.6767523288726807,4.25305700302124,1.6678584814071655,0.9100501537322998,1.0,1.0,0.6666666865348816,1.0,1.8498715162277224,0.0,0.0,3.653177738189697,0.1202875152230262,0.0,0.219824731349945,1.0,0.9385076761245728,6.0,19.0,3.0,2.0,0.0,0.2373028993606567,-5.961325168609619
MDTQCJOKEKYTAL-UHFFFAOYSA-N,MDTQCJOKEKYTAL,c1ccc2c(c1)nc1n2CC2CON(C3CCCCC3)C12,geom_drugs,True,batch4,-5.8059563636779785,0.3342631161212921,4.211231708526611,3.505812644958496,2.431518077850342,0.9525448083877563,1.0,0.86733478307724,0.5714285969734192,1.0,1.856794834136963,0.0,0.181398794054985,3.2521684169769287,0.5818321108818054,0.1815222650766372,0.3688659071922302,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1489032059907913,-5.8059563636779785
MDYBDMINLUNLIA-UHFFFAOYSA-N,MDYBDMINLUNLIA,Cc1cc2cc(CNC(=O)C3CC3)ccc2n1C,geom_drugs,True,batch4,-6.180755138397217,0.2990918457508087,1.6152955293655396,2.602815866470337,2.769932508468628,0.8514121770858765,1.0,1.0,0.8333333134651184,0.0,2.1275322437286377,0.0,0.0,5.133162021636963,0.3756378591060638,0.0,1.0,0.0,0.0,4.0,24.0,3.0,2.0,0.0,0.1789777427911758,-6.180755138397217
MDZCCUAYVWYPBG-UHFFFAOYSA-N,MDZCCUAYVWYPBG,Cc1ccccc1C(=O)NCc1ccncc1,geom_drugs,True,batch4,-5.841361045837402,0.3516766726970672,1.1807013750076294,2.595741033554077,2.9956846237182617,0.7744802832603455,1.0,1.0,0.8823529481887817,0.0,2.2770111560821533,0.0,0.0,2.1495554447174072,0.0005795074976049,0.0,0.4823634922504425,0.0,0.0,3.0,23.0,2.0,1.0,0.0,0.1327920854091644,-5.841361045837402
MDZZWZVMJUEZSE-UHFFFAOYSA-N,MDZZWZVMJUEZSE,CCNC(=S)NN=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch4,-4.285830020904541,0.1869467347860336,5.015656471252441,4.258427619934082,0.5293307900428772,0.910480260848999,0.6938678622245789,0.6938678622245789,0.4000000059604645,1.0,1.860583066940308,0.0,0.0,6.353001117706299,0.57090824842453,0.0,0.2999385595321655,0.0,0.0,2.0,12.0,0.0,1.0,0.0,0.1704674959182739,-4.285830020904541
MEKHLDSDOLTVFE-UHFFFAOYSA-N,MEKHLDSDOLTVFE,CNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,geom_drugs,True,batch4,-4.410495758056641,0.291331797838211,3.432833433151245,2.486708641052246,1.5964566469192505,0.8070537447929382,0.9367669820785522,0.59416264295578,0.6315789222717285,2.0,1.9415439367294312,0.0,0.0,3.846097707748413,0.3415447473526001,0.0,0.2141203731298446,1.0,0.3550395369529724,5.0,10.0,5.0,3.0,0.1888333261013031,0.1602469682693481,-4.410495758056641
MELGGDOYSMRBGA-UHFFFAOYSA-N,MELGGDOYSMRBGA,COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N,geom_drugs,True,batch4,-5.8690185546875,0.3516202270984649,1.7617230415344238,1.3997042179107666,2.6633427143096924,0.7815627455711365,1.0,0.9548940062522888,0.7058823704719543,1.0,1.917917013168335,0.0,0.0344099141657352,4.302526473999023,0.7385914921760559,0.0466296151280403,0.3965232372283935,0.0,0.0,2.0,15.0,0.0,2.0,0.0,0.1174695193767547,-5.8690185546875
MEUUBMIEFPFTSQ-UHFFFAOYSA-O,MEUUBMIEFPFTSQ,Cc1ccc2c(C[NH+]3CCCCC3C)cc(=O)oc2c1C,geom_drugs,True,batch4,-5.231273651123047,0.2622403502464294,3.92901611328125,4.111350536346436,0.933663010597229,1.0168888568878174,1.0,1.0,0.6190476417541504,0.0,2.13447904586792,0.0,0.0178572461009025,5.507650375366211,0.3187286555767059,0.0676077157258987,0.8322460651397705,0.0,0.0,7.0,21.0,1.0,2.0,0.0,0.1957204788923263,-5.231273651123047
MEVFOXKUDRIVLT-UHFFFAOYSA-N,MEVFOXKUDRIVLT,O=C(Nc1ccc2c(c1)OCO2)c1ccncc1,geom_drugs,True,batch4,-5.516228675842285,0.3700155913829803,2.8080029487609863,3.418331861495972,1.5036756992340088,0.7392114400863647,1.0,0.7935730814933777,0.7222222089767456,1.0,2.0068957805633545,0.0,0.0,4.519968509674072,0.3468387424945831,0.0,0.1558136492967605,0.0,0.0,5.0,14.0,4.0,3.0,0.006000000052154,0.1610021591186523,-5.516228675842285
MFMQTTIBFOSNRR-UHFFFAOYSA-N,MFMQTTIBFOSNRR,COc1cccc(CC(=O)Nc2nccs2)c1,geom_drugs,True,batch4,-5.708264350891113,0.3413828909397125,2.6602933406829834,3.833129405975342,3.121734380722046,0.7748530507087708,1.0,0.8714034557342529,0.7058823704719543,1.0,1.9590299129486084,0.0,0.0,4.803874492645264,0.1700139045715332,0.0,0.7002119421958923,0.0,0.0,2.0,17.0,3.0,1.0,0.0,0.1388154923915863,-5.708264350891113
MFNIKJVCTDXGKB-UHFFFAOYSA-N,MFNIKJVCTDXGKB,CC(=O)NC1=NN(C(C)=O)C(c2ccco2)S1,geom_drugs,True,batch4,-4.451455116271973,0.3612742125988006,3.3239495754241943,3.95398473739624,1.7999142408370972,0.7568745613098145,0.9820948839187622,0.5722878575325012,0.7058823704719543,0.0,2.464839458465576,0.0,0.0,5.575968265533447,0.2479857206344604,0.0,0.5721223950386047,0.0,0.0,1.0,11.0,5.0,2.0,0.2070833295583725,0.1362954527139663,-4.451455116271973
MFOIELLUBQRIOJ-INIZCTEOSA-N,MFOIELLUBQRIOJ,OC(c1ccc(F)cc1)(c1ccc(F)cc1)[C@@H]1CCCN1,geom_drugs,True,batch4,-6.134631633758545,0.2351860404014587,4.128859519958496,4.824741363525391,1.6232388019561768,0.9329032301902772,0.9260960817337036,0.8442438840866089,0.523809552192688,2.0,1.8596168756484983,0.0,0.0147161185741424,6.1570234298706055,0.0,0.130966305732727,0.4080209732055664,1.0,0.5089858770370483,2.0,15.0,1.0,1.0,0.0,0.1767437309026718,-6.134631633758545
MFXVAXCCTLFMEI-UHFFFAOYSA-N,MFXVAXCCTLFMEI,Cc1ccc(C)c(SCC(=O)c2ccc[nH]2)c1,geom_drugs,True,batch4,-7.043768882751465,0.3065968155860901,0.915091037750244,1.2699699401855469,3.134397029876709,0.8224515914916992,1.0,1.0,0.8823529481887817,1.0,1.681735277175903,0.0,0.0,1.6434959173202517,0.7771674990653992,0.0,0.6856180429458618,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.1855516731739044,-7.043768882751465
MGBIINXEYXQNSC-UHFFFAOYSA-N,MGBIINXEYXQNSC,Cc1cccc(C)c1NC(=O)C(C)N1CCCC1,geom_drugs,True,batch4,-6.430805683135986,0.289907842874527,1.4595786333084106,3.01879620552063,2.7407617568969727,0.8973190188407898,1.0,1.0,0.8888888955116272,0.0,2.141787528991699,0.0,0.0263560432940721,5.075348377227783,0.0,0.1269861161708831,0.5779778361320496,0.0,0.0,10.0,26.0,3.0,0.0,0.0,0.2787081003189087,-6.430805683135986
MGCMPFJGRQRBMP-UHFFFAOYSA-N,MGCMPFJGRQRBMP,CC(=O)Nc1c2c(nn1-c1ccccc1C)CSC2,geom_drugs,True,batch4,-5.462716102600098,0.2406938821077346,3.95771861076355,4.41099214553833,1.373297095298767,0.8699355125427246,0.8443340063095093,0.5463443398475647,0.5263158082962036,1.0,1.9317911863327024,0.0,0.0,5.86635684967041,0.2078616172075271,0.0,0.7913320660591125,0.0,0.0,3.0,10.0,3.0,1.0,0.0,0.1176489144563674,-5.462716102600098
MGEMGDRWIUEQOU-UHFFFAOYSA-N,MGEMGDRWIUEQOU,CC(=O)Nc1c2c(nn1-c1cccc(C)c1)CSC2,geom_drugs,True,batch4,-5.637689590454102,0.2543449699878692,3.747448682785034,2.9797792434692383,1.9198644161224363,0.8706236481666565,0.9002426862716675,0.5722878575325012,0.5789473652839661,1.0,1.8871116638183596,0.0,0.0,4.404885292053223,0.6603742241859436,0.0,0.1991557776927948,0.0,0.0,4.0,11.0,4.0,1.0,0.0,0.1471949219703674,-5.637689590454102
MGEWGUNUGBAWRU-UHFFFAOYSA-N,MGEWGUNUGBAWRU,Cc1ccc(C)c(C(=O)NCc2ccncc2)c1,geom_drugs,True,batch4,-5.989992141723633,0.3091425895690918,0.7673537731170654,2.246780633926392,3.077230453491211,0.8341505527496338,1.0,1.0,0.8888888955116272,0.0,2.2742340564727783,0.0,0.0,2.462099552154541,0.0,0.0,0.5781039595603943,0.0,0.0,4.0,24.0,3.0,1.0,0.0,0.1354749053716659,-5.989992141723633
MGFAHTMHQRYOMW-UHFFFAOYSA-N,MGFAHTMHQRYOMW,CCc1ccc(C(=O)Cn2ccsc2=N)cc1,geom_drugs,True,batch4,-6.714948177337647,0.3611795306205749,0.8520781397819519,1.6073859930038452,3.4002015590667725,0.8056200742721558,1.0,1.0,0.7647058963775635,1.0,2.080709457397461,0.0,0.0955967977643013,4.25243091583252,0.5415692925453186,0.1260958164930343,0.6393869519233704,0.0,0.0,5.0,20.0,2.0,0.0,0.0,0.1724492907524109,-6.714948177337647
MGLKRZGPWICIIJ-UHFFFAOYSA-N,MGLKRZGPWICIIJ,Cc1ccc(NC(=O)N2CCCC2c2cccs2)cc1,geom_drugs,True,batch4,-4.756551742553711,0.2666731178760528,3.269932270050049,4.185050487518311,1.9723114967346191,0.9404444694519044,0.9765417575836182,0.7716982960700989,0.550000011920929,0.0,2.2681186199188232,0.0,0.0162581820040941,4.272783756256104,0.2979006767272949,0.0433566346764564,0.5296807289123535,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.151186391711235,-4.756551742553711
MGNHHZWYXRYHRD-UHFFFAOYSA-N,MGNHHZWYXRYHRD,C=CCc1cccc2cc(NC(C)=O)c(=O)oc12,geom_drugs,True,batch4,-5.27365255355835,0.3588335216045379,2.635537624359131,3.498873710632324,1.8075867891311648,0.7941218614578247,1.0,0.7935730814933777,0.7222222089767456,0.0,2.4076902866363525,0.0,0.0494826957583427,3.5034596920013428,0.3158539533615112,0.0506350994110107,1.0,0.0,0.0,2.0,13.0,4.0,2.0,0.0,0.1370939761400222,-5.27365255355835
MGNRHADYYVKVPL-UHFFFAOYSA-N,MGNRHADYYVKVPL,Cc1cc(C(F)F)nn1CC(=O)NC1CCCC1,geom_drugs,True,batch4,-5.724877834320068,0.3137795925140381,0.6030316352844238,1.815953254699707,3.339468002319336,0.8267813324928284,1.0,1.0,1.0,0.0,2.149562358856201,0.0,0.0,3.057746171951294,0.7234703898429871,0.0,0.2783993780612945,0.0,0.0,7.0,27.0,4.0,1.0,0.0,0.1205526888370513,-5.724877834320068
MGQQQJKEVSUSJX-UHFFFAOYSA-N,MGQQQJKEVSUSJX,C=CCn1c(C)cc(-c2csc(NC)n2)c1C,geom_drugs,True,batch4,-6.096246719360352,0.2954035997390747,0.7163400650024414,1.1691646575927734,3.001089572906494,0.8403440713882446,1.0,1.0,0.8823529481887817,1.0,1.866983652114868,0.0,0.0,2.953603982925415,0.8172345161437988,0.0,0.2295660674571991,0.0,0.0,8.0,24.0,2.0,2.0,0.0,0.1461646258831024,-6.096246719360352
MHAUQEYAIMTARR-UHFFFAOYSA-O,MHAUQEYAIMTARR,CC(C)(C)c1ccc(C(=O)N2CC[NH2+]CC2)cc1,geom_drugs,True,batch4,-6.934800148010254,0.3215214908123016,1.2263376712799072,1.469702124595642,3.033071756362915,0.909878134727478,1.0,1.0,0.7777777910232544,0.0,2.2638607025146484,0.0,0.1063244566321373,4.377609252929688,0.4143490493297577,0.1503831297159195,0.8774223923683167,0.0,0.0,4.0,23.0,3.0,2.0,0.0,0.1311796158552169,-6.934800148010254
MHAZQZQNQAMVMT-CXUHLZMHSA-N,MHAZQZQNQAMVMT,CC(C)(C)c1cc(/C=N/O)cc(C(C)(C)C)c1O,geom_drugs,True,batch4,-3.120655536651612,0.2111231684684753,5.281318187713623,5.085118770599365,0.590775191783905,0.9238996505737304,0.615930438041687,0.47258260846138,0.3888888955116272,0.0,2.1305010318756104,0.0,0.0837950259447097,1.7143808603286743,0.3896151781082153,0.1454947143793106,0.5429351925849915,0.0,0.0,1.0,9.0,2.0,1.0,0.0,0.1211951151490211,-3.120655536651612
MHCAYZXYYWEPRH-UHFFFAOYSA-N,MHCAYZXYYWEPRH,N=C1C(c2ccccc2)=C(O)CN1c1ccccc1,geom_drugs,True,batch4,-6.712433338165283,0.3089486360549927,1.4158231019973757,2.988693952560425,2.73522686958313,0.8344659209251404,1.0,1.0,0.8421052694320679,0.0,2.26346492767334,0.0,0.0,2.052334785461426,0.3188467621803283,0.0,0.7197598218917847,0.0,0.0,2.0,19.0,3.0,2.0,0.0,0.2174486815929412,-6.712433338165283
MHDIVKHYLSDJNX-UHFFFAOYSA-N,MHDIVKHYLSDJNX,O=C1CCCCN1CCc1c[nH]c2ccccc12,geom_drugs,True,batch4,-6.456892013549805,0.2968402206897735,1.942081093788147,3.359502077102661,2.8117213249206543,0.8379355072975159,1.0,1.0,0.7777777910232544,1.0,1.892751932144165,0.0,0.0,2.112585067749023,0.0,0.0,0.3550626039505005,0.0,0.0,10.0,24.0,3.0,2.0,0.0,0.1260881125926971,-6.456892013549805
MHJFZJJXUXOKHM-UHFFFAOYSA-N,MHJFZJJXUXOKHM,Cc1cc(Nc2ccccc2)n(CCC#N)n1,geom_drugs,True,batch4,-5.554611206054688,0.3486818969249725,2.92090106010437,3.243948221206665,1.4470828771591189,0.7782939076423645,1.0,0.8714034557342529,0.6470588445663452,0.0,2.147587776184082,0.0,0.0,1.7929487228393557,0.870002806186676,0.0,1.0,0.0,0.0,7.0,17.0,2.0,1.0,0.0,0.1924571096897125,-5.554611206054688
MHYFOIRDXPTDSD-UHFFFAOYSA-N,MHYFOIRDXPTDSD,CC1(c2ccccc2)CC(C)(C)N(C(N)=O)c2ccccc21,geom_drugs,True,batch4,-5.619677543640137,0.2018173784017563,4.91593599319458,4.502164363861084,0.2754204273223877,1.031254529953003,0.8195165395736694,0.8195165395736694,0.409090906381607,1.0,1.8192521333694456,0.0,0.0082910694181919,5.658626556396484,0.7006770968437195,0.037576925009489,0.6241029500961304,1.0,0.2840785086154938,4.0,14.0,0.0,1.0,0.0,0.1822456270456314,-5.619677543640137
MICJKRACZAEWCS-UHFFFAOYSA-N,MICJKRACZAEWCS,CN(C)c1ccc(C(=S)N2CCNCC2)cc1,geom_drugs,True,batch4,-5.99386739730835,0.2951432466506958,2.604870319366455,3.711637020111084,2.1984357833862305,0.8590680956840515,1.0,1.0,0.7647058963775635,0.0,2.307392835617065,0.0,0.000300133251585,7.904611110687256,0.1483495235443115,0.1518601328134536,0.6722920536994934,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.1539662331342697,-5.99386739730835
MIDDVGLBLRDZOA-UHFFFAOYSA-N,MIDDVGLBLRDZOA,Cc1ccc(N=Nc2cc(C)ccc2O)c(C)c1,geom_drugs,True,batch4,-6.28372049331665,0.299177885055542,1.0983771085739136,1.4286836385726929,3.132375955581665,0.8340932130813599,1.0,1.0,0.8333333134651184,1.0,1.87596333026886,0.0,0.0,3.728095531463623,0.5051554441452026,0.0,0.2314625084400177,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.1402321755886078,-6.28372049331665
MIGREITXIMIAAD-UHFFFAOYSA-N,MIGREITXIMIAAD,CN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1,geom_drugs,True,batch4,-6.259520530700684,0.358642429113388,1.110478162765503,2.636423349380493,2.8957910537719727,0.8420931696891785,1.0,1.0,0.8947368264198303,0.0,2.1779024600982666,0.0,0.1205957531929016,3.9534850120544434,0.3117909729480743,0.1389867961406707,0.3951841592788696,0.0,0.0,6.0,23.0,4.0,3.0,0.0,0.1049328967928886,-6.259520530700684
MIJUVXDVRDGOIN-UHFFFAOYSA-N,MIJUVXDVRDGOIN,Cc1nc(NC(=O)c2ccccc2O)sc1C,geom_drugs,True,batch4,-4.800940990447998,0.3491316437721252,0.3201440870761871,2.0311119556427,3.139521598815918,0.7651039361953735,1.0,1.0,1.0,1.0,2.077808618545532,0.0,0.0,4.085080146789551,0.0331573374569416,0.0,0.3837630748748779,0.0,0.0,2.0,16.0,4.0,1.0,0.0370000004768371,0.103683166205883,-4.800940990447998
MIKYKTUKZCCIKF-UHFFFAOYSA-N,MIKYKTUKZCCIKF,Cc1ccc(NC(=S)N2CCCC(O)C2)cc1,geom_drugs,True,batch4,-6.29853630065918,0.280363380908966,3.1106438636779785,2.776780128479004,3.1429286003112797,0.8432688117027283,0.946696639060974,0.7716982960700989,0.5882353186607361,1.0,1.8533236980438232,0.0,0.0,6.145216464996338,0.451720118522644,0.0,1.0,0.0,0.0,3.0,15.0,1.0,2.0,0.0,0.2090561538934707,-6.29853630065918
MIPUARQYLXBKLS-UHFFFAOYSA-N,MIPUARQYLXBKLS,O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccc(Cl)cc3)C12,geom_drugs,True,batch4,-5.040408134460449,0.2161245942115783,5.157742023468018,5.254042625427246,0.8358992338180542,1.1321864128112793,0.903020203113556,0.7336087822914124,0.3846153914928436,1.0,1.6134371757507324,0.0,0.0,5.161890029907227,0.0,0.0,1.0,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.6813794374465942,-5.040408134460449
MIUDTZXWNHEWKG-UHFFFAOYSA-N,MIUDTZXWNHEWKG,ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl,geom_drugs,True,batch4,-6.199318885803223,0.2760018110275268,2.022865533828736,3.354533672332764,2.90230655670166,0.9029964208602904,1.0,1.0,0.75,0.0,2.120619058609009,0.0,0.0,4.084630012512207,0.0,0.0,0.3724338710308075,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.180857166647911,-6.199318885803223
MIWAZZSIWVVADG-UHFFFAOYSA-N,MIWAZZSIWVVADG,COC(=O)c1sc(Nc2ccccc2)nc1C,geom_drugs,True,batch4,-5.50344181060791,0.3553228676319122,2.362438201904297,3.488920927047729,2.7449424266815186,0.7721003293991089,1.0,0.6979365348815918,0.7058823704719543,1.0,1.9499722719192505,0.0,0.0261451210826635,1.7244489192962646,0.4200119078159332,0.0450591184198856,0.7383740544319153,0.0,0.0,5.0,13.0,4.0,2.0,0.0,0.269135057926178,-5.50344181060791
MIYYOMSMQREKGX-UHFFFAOYSA-N,MIYYOMSMQREKGX,Cc1nc(N)c(Cc2ccccc2F)c(N)n1,geom_drugs,True,batch4,-6.823808193206787,0.3554379045963287,2.7926173210144043,2.393829584121704,2.13006591796875,0.7448889017105103,1.0,0.9439491033554076,0.7058823704719543,2.0,1.834423780441284,0.0,0.0,4.542110919952393,0.5574392676353455,0.0,0.2367406487464904,0.0,0.0,5.0,17.0,1.0,2.0,0.0742499977350235,0.1803076416254043,-6.823808193206787
MJDKCWNGZSARAX-UHFFFAOYSA-O,MJDKCWNGZSARAX,O=C(C[NH+]1CCCC1)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch4,-5.550854682922363,0.3535087406635284,0.4777899086475372,1.3011386394500732,3.011015653610229,0.8025806546211243,1.0,0.94516521692276,0.7647058963775635,0.0,2.3263957500457764,0.0,0.051472932100296,4.301652908325195,0.0,0.1394370347261428,0.4128785133361816,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.1148234829306602,-5.550854682922363
MJIYVYXPXBHANR-DTQAZKPQSA-N,MJIYVYXPXBHANR,CCNC(=S)N/N=C1\CCCCc2ccccc21,geom_drugs,True,batch4,-5.354309558868408,0.2502111196517944,2.4413414001464844,3.6813573837280273,2.055509328842163,0.8916415572166443,1.0,1.0,0.7777777910232544,3.0,1.783769965171814,0.0,0.0,3.599235773086548,0.6095868945121765,0.0,1.0,0.0,0.0,9.0,23.0,2.0,1.0,0.0,0.2433943897485733,-5.354309558868408
MJSMRKKPXLTIIJ-CXUHLZMHSA-N,MJSMRKKPXLTIIJ,O=C(N/N=C/c1cccnc1)c1cccc(F)c1,geom_drugs,True,batch4,-5.543750762939453,0.3005278706550598,4.099782943725586,4.802805423736572,2.763273239135742,0.7579928040504456,0.7827182412147522,0.5722878575325012,0.5,1.0,2.0384249687194824,0.0,0.0,5.90678596496582,0.2098031640052795,0.0,0.7530387043952942,0.0,0.0,2.0,11.0,3.0,0.0,0.0,0.2080051600933075,-5.543750762939453
MJVGBKJNTFCUJM-UHFFFAOYSA-N,MJVGBKJNTFCUJM,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,geom_drugs,True,batch4,-6.487664699554443,0.3292499780654907,0.6722525358200073,2.340843915939331,3.0489234924316406,0.8041003346443176,1.0,1.0,0.8888888955116272,0.0,2.229879379272461,0.0,0.0,2.996645450592041,0.6138772964477539,0.0,0.5409301519393921,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1788235604763031,-6.487664699554443
MKAXBQOCMBGUII-UHFFFAOYSA-N,MKAXBQOCMBGUII,Cc1[nH]ccc(=O)c1OCc1c(Cl)cccc1Cl,geom_drugs,True,batch4,-6.529627799987793,0.2999932765960693,1.2043416500091553,2.690906047821045,2.9141335487365723,0.8327742218971252,1.0,1.0,0.8888888955116272,1.0,1.6342928409576416,0.0,0.0,4.838219165802002,0.2587959468364715,0.0,0.6018573045730591,0.0,0.0,7.0,21.0,3.0,2.0,0.0,0.2673677504062652,-6.529627799987793
MKGQMBWEVSVOJO-UHFFFAOYSA-N,MKGQMBWEVSVOJO,CCOc1cc(C(=S)N2CCCC2)ccc1O,geom_drugs,True,batch4,-4.611475944519043,0.3112465739250183,3.2328038215637207,4.576741695404053,2.3579657077789307,0.830767035484314,1.0,0.8973469734191895,0.7058823704719543,0.0,2.3544301986694336,0.0,0.0,1.9468519687652588,0.3324815630912781,0.0,1.0,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.200327917933464,-4.611475944519043
MKJOZHINIJXWJJ-CMDGGOBGSA-N,MKJOZHINIJXWJJ,O=C(/C=C/c1ccccc1)NCc1ccco1,geom_drugs,True,batch4,-5.016470432281494,0.3592005372047424,1.4017705917358398,2.902806282043457,2.588829278945923,0.7650179266929626,1.0,0.9929835200309752,0.8235294222831726,0.0,2.416762590408325,0.0,0.0,3.2744126319885254,0.0,0.0,0.6114393472671509,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1309252232313156,-5.016470432281494
MKJXJNCXFZHYPV-UHFFFAOYSA-N,MKJXJNCXFZHYPV,COc1ccc(CN2CCCCC2C)cc1C,geom_drugs,True,batch4,-6.094394207000732,0.3386796414852142,2.010776996612549,3.383992910385132,2.386155605316162,0.8761863708496094,1.0,1.0,0.7647058963775635,0.0,2.348747968673706,0.0,0.1154733374714851,3.3465840816497803,0.6178823709487915,0.1160952970385551,1.0,0.0,0.0,7.0,25.0,2.0,2.0,0.0,0.158383771777153,-6.094394207000732
MKSNLUJNFAGPHK-XYOKQWHBSA-N,MKSNLUJNFAGPHK,CC(C)C/C=C1\CCc2c([nH]c3ccccc23)C1=O,geom_drugs,True,batch4,-7.027479648590088,0.2790708243846893,1.107246994972229,2.5481112003326416,2.9169158935546875,0.8945949673652649,1.0,1.0,0.8421052694320679,0.0,2.151023626327514,0.0,0.0,1.7056926488876345,0.4322267770767212,0.0,0.8363115787506104,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.1189151629805564,-7.027479648590088
MKXABSSLTCDCIT-UHFFFAOYSA-N,MKXABSSLTCDCIT,Cc1ccc(NC(=S)N2CCSC2c2cccs2)cc1,geom_drugs,True,batch4,-5.185629367828369,0.2475350052118301,3.829162836074829,3.6792829036712646,1.0105503797531128,0.984114706516266,1.0,0.7716982960700989,0.550000011920929,1.0,1.909538745880127,0.0,0.0,4.532554626464844,0.3658571541309356,0.0,0.519639790058136,0.0,0.0,6.0,15.0,2.0,2.0,0.0,0.1903897672891616,-5.185629367828369
MLDSGYHSDRVLMW-UHFFFAOYSA-N,MLDSGYHSDRVLMW,Cc1ccc(NC(=O)N2CCc3ccccc32)cc1C,geom_drugs,True,batch4,-5.974898815155029,0.2909460365772247,2.5757806301116943,3.774536609649658,2.002425193786621,0.913118302822113,1.0,0.9711086750030518,0.6499999761581421,0.0,2.2382681369781494,0.0,0.040686871856451,3.6209700107574463,0.3131988644599914,0.0425299890339374,0.6311772465705872,0.0,0.0,10.0,18.0,3.0,1.0,0.0,0.2212135195732116,-5.974898815155029
MLJHRAQMSVTPDW-UHFFFAOYSA-N,MLJHRAQMSVTPDW,Cn1ccnc1SCC(=O)Nc1ccccc1,geom_drugs,True,batch4,-5.385655403137207,0.3449369966983795,2.295142412185669,3.807752847671509,2.272261619567871,0.7831110954284668,1.0,0.6979365348815918,0.7058823704719543,0.0,2.2578437328338623,0.0,0.0,3.6185033321380615,0.3642213940620422,0.0,0.5036649703979492,0.0,0.0,6.0,14.0,4.0,2.0,0.0,0.1049452573060989,-5.385655403137207
MLLDCINREPVMGF-UHFFFAOYSA-N,MLLDCINREPVMGF,Cc1cc(Cl)ccc1N=C1N=C(N)c2ccccc21,geom_drugs,True,batch4,-6.059055805206299,0.2944918572902679,2.0857300758361816,1.7658929824829102,2.7088773250579834,0.8418924808502197,1.0,1.0,0.7368420958518982,1.0,1.6252418756484983,0.0,0.0,2.300578594207764,0.5611522197723389,0.0,1.0,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.0747223868966102,-6.059055805206299
MLMPTZDLPRBMAN-UHFFFAOYSA-N,MLMPTZDLPRBMAN,OC1(C#CCN2CCCC2)c2ccccc2-c2ccccc21,geom_drugs,True,batch4,-4.865177631378174,0.274382621049881,3.927593231201172,4.9163594245910645,2.230780839920044,0.9963871240615844,1.0,1.0,0.5,1.0,1.9172104597091677,0.0,0.0628717765212059,2.3214573860168457,0.0812007263302803,0.1525059938430786,0.3240151107311249,0.0,0.0,6.0,19.0,1.0,2.0,0.0,0.1260192990303039,-4.865177631378174
MLSSEIYJTVDKTK-UHFFFAOYSA-N,MLSSEIYJTVDKTK,CCCCc1cc(=O)oc2cc(O)cc(O)c12,geom_drugs,True,batch4,-5.120434284210205,0.3642730414867401,2.383117914199829,3.537766933441162,2.2053496837615967,0.7622652053833008,1.0,0.86733478307724,0.8235294222831726,1.0,2.0864176750183105,0.0,0.0285872556269168,4.573192119598389,0.3215027451515198,0.0458041727542877,0.8239490389823914,1.0,0.9812617897987366,6.0,14.0,4.0,3.0,0.1778333336114883,0.2010401338338852,-5.120434284210205
MMCCNWDRAXHBEG-UHFFFAOYSA-N,MMCCNWDRAXHBEG,COc1ccc(NC(=O)c2ccc(Br)o2)cc1,geom_drugs,True,batch4,-4.939068794250488,0.3585578501224518,0.2488845437765121,1.82772433757782,3.3697354793548584,0.7658208012580872,1.0,0.9410965442657472,0.8823529481887817,0.0,2.347875595092773,0.0,0.0,1.4311736822128296,0.6125156283378601,0.0,1.0,0.0,0.0,0.0,16.0,4.0,3.0,0.0,0.1630780845880508,-4.939068794250488
MMCREJRYHQJUGH-UHFFFAOYSA-N,MMCREJRYHQJUGH,O=C(NCc1ccco1)c1cc(Cl)nc(Cl)c1,geom_drugs,True,batch4,-5.5430755615234375,0.3641779124736786,1.2808732986450195,2.729038715362549,2.757124185562134,0.758824348449707,1.0,1.0,0.9411764740943908,0.0,2.3882806301116943,0.0,0.0,2.6604983806610107,0.0,0.0,0.6606178283691406,0.0,0.0,7.0,19.0,4.0,2.0,0.0,0.1456891596317291,-5.5430755615234375
MMFQCCJFVLDKCI-UHFFFAOYSA-O,MMFQCCJFVLDKCI,CC(C)(C)c1ccc(CN2C3=NCCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch4,-6.194049835205078,0.2507972419261932,3.560739278793335,4.692957878112793,2.0815024375915527,1.1408458948135376,1.0,1.0,0.5416666865348816,0.0,2.1081018447875977,0.0,0.0011036350624635,6.718986511230469,0.0384364016354084,0.0487923324108123,0.3339565098285675,0.0,0.0,11.0,26.0,1.0,0.0,0.0,0.181252971291542,-6.194049835205078
MMMYWHJDJNRVGE-UHFFFAOYSA-N,MMMYWHJDJNRVGE,O=C1C2CCN(CC2)C12CC2c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,-6.7173943519592285,0.3008144199848175,1.7828211784362793,3.1915090084075928,2.927067279815674,0.9090179204940796,1.0,1.0,0.8095238208770752,0.0,2.203956842422486,0.0,0.0596825592219829,3.740076065063477,0.3197575509548187,0.0641972497105598,0.9852515459060668,0.0,0.0,13.0,30.0,2.0,1.0,0.0,0.2198359221220016,-6.7173943519592285
MNAKBGVLXHCDLP-JXMROGBWSA-N,MNAKBGVLXHCDLP,CCOc1ccc(/C=C2/SC(=O)NC2=S)cc1,geom_drugs,True,batch4,-6.554144382476807,0.3360529541969299,0.5233392119407654,1.882955551147461,3.4093425273895264,0.7948100566864014,1.0,0.8932783007621765,0.8235294222831726,0.0,2.3242757320404053,0.0,0.0,3.296415328979492,0.6456010937690735,0.0,0.7201908230781555,0.0,0.0,0.0,16.0,2.0,2.0,0.0,0.1873680204153061,-6.554144382476807
MNGZEBRDZOBCFK-UHFFFAOYSA-N,MNGZEBRDZOBCFK,O=C1c2cccnc2C(O)N1Cc1ccc(F)cc1,geom_drugs,True,batch4,-7.021986484527588,0.3413274884223938,0.3629739284515381,1.612297773361206,3.4062042236328125,0.7878136038780212,1.0,1.0,0.9473684430122375,0.0,2.219145536422729,0.0,0.0,2.145493984222412,0.0893839001655578,0.0,0.7280589938163757,0.0,0.0,4.0,21.0,4.0,2.0,0.0,0.1655097305774688,-7.021986484527588
MNHVMXKRZPGOIJ-VBKFSLOCSA-N,MNHVMXKRZPGOIJ,CCC1=C/C(=C/c2sc3ccccc3[n+]2CC)CC(C)(C)C1,geom_drugs,True,batch4,-5.782226085662842,0.2505439221858978,3.607239246368408,4.722750186920166,2.41447377204895,1.1155842542648315,1.0,1.0,0.5909090638160706,0.0,2.1878108978271484,0.0,0.0,3.446332693099976,0.4176328182220459,0.0,1.0,0.0,0.0,8.0,22.0,1.0,0.0,0.0,0.2827018201351166,-5.782226085662842
MNKRZEXYILKUCR-UHFFFAOYSA-N,MNKRZEXYILKUCR,CC1=C(C#N)C(c2cccnc2)C2=C(CCCC2=O)N1,geom_drugs,True,batch4,-5.257431507110596,0.2740486860275268,4.058993816375732,4.456908226013184,1.2340654134750366,0.8822652101516724,1.0,0.8932783007621765,0.6000000238418579,1.0,1.895768404006958,0.0,0.0,3.9502670764923096,0.3884011805057525,0.0,1.0,0.0,0.0,2.0,16.0,2.0,2.0,0.0481666661798954,0.2006613910198211,-5.257431507110596
MNMBYGSLWJITRQ-UHFFFAOYSA-N,MNMBYGSLWJITRQ,Cc1cc(CN(C)C)c(O)c(C2(C)CCCCC2)c1,geom_drugs,True,batch4,-6.979913711547852,0.2529006898403168,2.456477403640747,3.7157301902771,2.415344715118408,0.987354815006256,1.0,1.0,0.7894737124443054,1.0,1.983498454093933,0.0,0.0128285307437181,5.731204986572266,0.0,0.1273027807474136,0.8343747854232788,0.0,0.0,8.0,27.0,1.0,2.0,0.0,0.1935736685991287,-6.979913711547852
MNOCWVILUCHHQF-UHFFFAOYSA-N,MNOCWVILUCHHQF,CC(C)COCc1ccc(O)c2ncccc12,geom_drugs,True,batch4,-5.051967144012451,0.3107820451259613,2.7330398559570312,3.516505002975464,1.8046132326126096,0.8019784688949585,1.0,1.0,0.7058823704719543,2.0,1.8442983627319336,0.0,0.0,6.02553129196167,0.0,0.0,0.8099110722541809,0.0,0.0,4.0,24.0,1.0,2.0,0.0,0.2129330933094024,-5.051967144012451
MODBYAQUXXEFRM-UHFFFAOYSA-N,MODBYAQUXXEFRM,CCC(C(=O)Nc1ccncc1)c1ccccc1,geom_drugs,True,batch4,-6.257266521453857,0.3090720176696777,1.197813868522644,1.3828517198562622,3.278710126876831,0.8342652320861816,1.0,1.0,0.8333333134651184,0.0,2.200491189956665,0.0,0.0,1.489161729812622,0.5881392359733582,0.0,1.0,1.0,0.7489803433418274,9.0,25.0,2.0,1.0,0.0,0.3346469402313232,-6.257266521453857
MODZGVGKKRHPQB-UHFFFAOYSA-N,MODZGVGKKRHPQB,COc1ccc(CC(=O)N2CCNC2=O)cc1,geom_drugs,True,batch4,-7.160394191741943,0.3604035973548889,1.2517930269241333,2.6595277786254883,2.8977341651916504,0.7622939348220825,1.0,1.0,0.8823529481887817,1.0,2.079285860061645,0.0,0.0200396869331598,1.3771082162857056,0.7031639814376831,0.0459911115467548,1.0,1.0,0.343776136636734,4.0,20.0,4.0,2.0,0.0,0.1887635141611099,-7.160394191741943
MOPNGZHKBUWPLY-UHFFFAOYSA-N,MOPNGZHKBUWPLY,Cc1cc(Cl)ccc1NC(=S)NC1CCCC1,geom_drugs,True,batch4,-5.788845062255859,0.281676709651947,1.705097198486328,2.684192180633545,3.3181607723236084,0.8656631112098694,1.0,0.93301922082901,0.7647058963775635,1.0,1.9296056032180784,0.0,0.0,3.602581262588501,0.0,0.0,0.2057097852230072,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1464701890945434,-5.788845062255859
MOSGILKWCKIFKC-UHFFFAOYSA-N,MOSGILKWCKIFKC,O=C(Cc1ccccc1F)c1ccc(O)cc1O,geom_drugs,True,batch4,-6.711031913757324,0.3519849479198456,1.04215407371521,1.3790735006332395,2.867190361022949,0.7615483999252319,1.0,1.0,0.9444444179534912,1.0,1.93145751953125,0.0,0.0,3.762535572052002,0.4814105927944183,0.0,1.0,0.0,0.0,2.0,22.0,2.0,1.0,0.0,0.1736144572496414,-6.711031913757324
MOWIIJIYLFAOJU-UWKHBFSRSA-N,MOWIIJIYLFAOJU,CN=C(C)/C(C(=O)OC)=C(/O)c1ccccc1F,geom_drugs,True,batch4,-5.0916428565979,0.3148564398288727,1.7266535758972168,3.167335033416748,2.6746387481689453,0.8102939128875732,1.0,1.0,0.9444444179534912,1.0,2.0584537982940674,0.0,0.0,2.544081211090088,0.0,0.0,0.6020010709762573,0.0,0.0,5.0,18.0,4.0,2.0,0.0,0.5924347043037415,-5.0916428565979
MOYBYRXTCUFOLD-UHFFFAOYSA-N,MOYBYRXTCUFOLD,CC(C)N=C(NC#N)SCc1ccccc1F,geom_drugs,True,batch4,-6.173288822174072,0.3218577206134796,2.012033462524414,3.414422035217285,2.2311787605285645,0.8146236538887024,1.0,0.7964256405830383,0.7058823704719543,0.0,2.251894950866699,0.0,0.0,6.067975521087647,0.1397853940725326,0.0,0.4909097254276275,0.0,0.0,2.0,15.0,2.0,1.0,0.0,0.2518927752971649,-6.173288822174072
MPGHTXLKWNDCHB-UHFFFAOYSA-N,MPGHTXLKWNDCHB,CCCCNC(=O)N1CCc2ccccc2C1,geom_drugs,True,batch4,-5.459510803222656,0.3178728818893432,1.9804071187973025,3.281581163406372,2.209874629974365,0.8353548645973206,1.0,1.0,0.8823529481887817,0.0,2.2868173122406006,0.0,0.0210417471826076,2.8610215187072754,0.0,0.0433099381625652,0.3671504557132721,0.0,0.0,7.0,27.0,3.0,1.0,0.0,0.2004694938659668,-5.459510803222656
MPGIBRLEIRRDRY-UHFFFAOYSA-N,MPGIBRLEIRRDRY,Cc1ccc(C(=O)N2CC(=O)NC(=O)C2)cc1,geom_drugs,True,batch4,-5.206937313079834,0.331582099199295,3.732847213745117,3.294765949249268,1.5737268924713137,0.7394695281982422,0.807096540927887,0.5463443398475647,0.5882353186607361,0.0,2.477736234664917,0.0,0.0,3.571312189102173,0.5595899820327759,0.0,0.1834532022476196,0.0,0.0,4.0,10.0,4.0,1.0,0.0864000022411346,0.1287461817264557,-5.206937313079834
MPIWVHGDHYEIMI-UHFFFAOYSA-N,MPIWVHGDHYEIMI,O=C1OC2(O)C3C4C=CC(C4)C3C(=O)N2c2ccccc21,geom_drugs,True,batch4,-6.604503154754639,0.2918897569179535,2.8309614658355717,4.14374589920044,2.336315631866455,0.8521003723144531,1.0,1.0,0.7142857313156128,1.0,1.7950565814971924,0.0,0.0070543396286666,4.972011566162109,0.149103432893753,0.0309321656823158,0.2147067040205001,0.0,0.0,6.0,19.0,4.0,2.0,0.0912000015377998,0.2746738493442535,-6.604503154754639
MPMBZTOUAZTDBG-UHFFFAOYSA-N,MPMBZTOUAZTDBG,O=C(Cc1cccs1)NCc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch4,-5.830495834350586,0.2900480926036834,2.2742185592651367,3.5439095497131348,2.624934434890747,0.8690178990364075,1.0,0.8714034557342529,0.6666666865348816,0.0,2.108905553817749,0.0,0.0,3.1827328205108643,0.4819796979427337,0.0,0.7124769687652588,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1439451277256012,-5.830495834350586
MPMOOLOUIJVQBE-UHFFFAOYSA-N,MPMOOLOUIJVQBE,CCNC(=S)NN(c1ccccc1)c1ccccc1,geom_drugs,True,batch4,-4.69284725189209,0.2267919778823852,3.881769895553589,4.632526874542236,1.8559757471084597,0.9115985631942748,0.8946895599365234,0.7457547783851624,0.5263158082962036,2.0,1.9298937320709229,0.0,0.0,4.870614051818848,0.0,0.0,1.0,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.2759963572025299,-4.69284725189209
MPWPVTZWXNZDSQ-UHFFFAOYSA-N,MPWPVTZWXNZDSQ,C=CCN1C(=O)CSC1=Nc1cccc(O)c1,geom_drugs,True,batch4,-6.430492877960205,0.3424687683582306,1.042223334312439,1.6492470502853394,3.368598699569702,0.7734767198562622,1.0,0.94516521692276,0.8823529481887817,1.0,1.7689310312271118,0.0,0.0,4.203502655029297,0.4737132489681244,0.0,1.0,0.0,0.0,4.0,18.0,4.0,1.0,0.0,0.168197363615036,-6.430492877960205
MQEROOKYQPHGHZ-UHFFFAOYSA-N,MQEROOKYQPHGHZ,CSc1ccccc1C(=O)NCc1ccccc1,geom_drugs,True,batch4,-6.261949062347412,0.2967233657836914,0.5706971883773804,2.087674140930176,3.140639543533325,0.8557992577552795,1.0,1.0,1.0,0.0,2.1785898208618164,0.0,0.0,1.405795693397522,0.6208550930023193,0.0,1.0,0.0,0.0,2.0,26.0,2.0,1.0,0.0,0.1457533091306686,-6.261949062347412
MQKZYWJFTZNVSC-UHFFFAOYSA-N,MQKZYWJFTZNVSC,O=C(Nc1ccc(C(F)(F)F)cn1)Nc1cccs1,geom_drugs,True,batch4,-4.8890814781188965,0.3534911274909973,0.4127163290977478,1.3886213302612305,3.158060073852539,0.779670238494873,1.0,0.6679243445396423,0.6842105388641357,0.0,2.2528443336486816,0.0,0.0130750304087996,1.4599676132202148,0.7318775653839111,0.0278722774237394,0.6140068173408508,0.0,0.0,0.0,11.0,4.0,0.0,0.0,0.176743596792221,-4.8890814781188965
MQOBLGHESXFRAZ-UHFFFAOYSA-N,MQOBLGHESXFRAZ,S=C(NCCc1ccccc1)Nc1ccccc1,geom_drugs,True,batch4,-4.928579330444336,0.2906553447246551,3.5043747425079346,3.9734911918640137,1.239248752593994,0.8677562475204468,1.0,0.8973469734191895,0.6111111044883728,0.0,2.129678010940552,0.0,0.0,4.447810649871826,0.4113388359546661,0.0,0.5009146332740784,0.0,0.0,8.0,18.0,2.0,2.0,0.0,0.1616497188806533,-4.928579330444336
MQYXUWHLBZFQQO-UHFFFAOYSA-N,MQYXUWHLBZFQQO,C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,geom_drugs,True,batch4,-5.216468334197998,0.2399999946355819,3.141646385192871,2.4425647258758545,2.2292585372924805,1.6520143747329712,1.0,1.0,0.6451612710952759,1.0,1.8736664056777956,0.0,0.0,4.441933155059815,0.0,0.0,0.5218368172645569,0.0,0.0,28.0,46.0,1.0,1.0,0.0,0.1706201732158661,-5.216468334197998
MRANJQWKLBJPOF-UHFFFAOYSA-N,MRANJQWKLBJPOF,Cc1cccc2c1CC(C)(C)N=C2C1=C(O)CCCC1=O,geom_drugs,True,batch4,-5.706279754638672,0.2482162564992904,3.679092168807984,2.739229202270508,1.6070683002471924,0.9790107607841492,1.0,0.8195165395736694,0.5714285969734192,1.0,2.029236316680908,0.0,0.0,1.5688928365707395,0.5700189471244812,0.0,0.7523429989814758,0.0,0.0,8.0,15.0,3.0,1.0,0.0,0.1224604398012161,-5.706279754638672
MRRUIJWUKZCIFL-UHFFFAOYSA-N,MRRUIJWUKZCIFL,Cc1cc(N(C)C)c(C#N)c(N2CCCCC2)n1,geom_drugs,True,batch4,-6.895487308502197,0.3458468616008758,2.407299041748047,3.359837293624878,1.9535304307937624,0.8776774406433105,1.0,1.0,0.7777777910232544,1.0,1.5731124877929688,0.0,0.1551064103841781,3.7671866416931152,0.5576733350753784,0.1680962294340133,1.0,0.0,0.0,8.0,21.0,3.0,1.0,0.0,0.2061858475208282,-6.895487308502197
MRUKBSOTPVZWPH-UHFFFAOYSA-N,MRUKBSOTPVZWPH,COc1cccc(NC(=O)C2CCCCC2)c1,geom_drugs,True,batch4,-5.363485336303711,0.3148723244667053,2.608710527420044,3.873336553573608,2.2409026622772217,0.8250896334648132,1.0,1.0,0.7058823704719543,0.0,2.1842153072357178,0.0,0.0,3.260962724685669,0.0,0.0,0.7262506484985352,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1490088254213333,-5.363485336303711
MSNPKCCQSAJQOT-UHFFFAOYSA-N,MSNPKCCQSAJQOT,Cc1ccccc1NC1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch4,-5.216848373413086,0.2923637628555298,3.7704906463623047,4.228918552398682,1.7393832206726074,0.8292472958564758,0.9206330180168152,0.7716982960700989,0.5263158082962036,0.0,2.192155122756958,0.0,0.0,4.661814212799072,0.6142609715461731,0.0,0.8038745522499084,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.1330280601978302,-5.216848373413086
MSYWXUFHHYPHDZ-UHFFFAOYSA-N,MSYWXUFHHYPHDZ,Cc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Br,geom_drugs,True,batch4,-5.195005893707275,0.2416043430566787,4.1668243408203125,3.510664701461792,2.2548179626464844,0.9356558918952942,0.9409895539283752,0.8235852122306824,0.5,1.0,1.8848637342453003,0.0,0.0,4.054376602172852,0.7763367891311646,0.0,0.6953204274177551,0.0,0.0,12.0,15.0,2.0,1.0,0.0,0.2010888159275055,-5.195005893707275
MTIGVNBPQVLRLS-UHFFFAOYSA-N,MTIGVNBPQVLRLS,S=C(NCc1ccccn1)Nc1ccccc1Cl,geom_drugs,True,batch4,-5.511875152587891,0.3021714687347412,2.60084080696106,3.8962464332580566,2.55727481842041,0.8459067940711975,1.0,0.7457547783851624,0.6666666865348816,0.0,2.183353900909424,0.0,0.0,3.5987813472747803,0.0,0.0,0.595245897769928,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.165446475148201,-5.511875152587891
MTJIUPKCPMVMAP-UHFFFAOYSA-N,MTJIUPKCPMVMAP,Cc1ccc(S(=O)(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1,geom_drugs,True,batch4,-3.6797163486480713,0.2243680655956268,5.327707767486572,5.935107231140137,1.56507670879364,1.2192975282669067,0.8973131775856018,0.6979365348815918,0.3846153914928436,0.0,2.2437996864318848,0.0,0.0,4.465172290802002,0.3885139226913452,0.0,0.906125783920288,0.0,0.0,3.0,14.0,2.0,0.0,0.0,0.1345544308423996,-3.6797163486480713
MTZZTRDCNCCHMR-UHFFFAOYSA-N,MTZZTRDCNCCHMR,O=C1CC(c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1,geom_drugs,True,batch4,-5.580335140228272,0.2693116664886474,4.07823371887207,4.11769962310791,1.2125098705291748,0.8939641714096069,1.0,0.8973469734191895,0.550000011920929,1.0,1.8969627618789675,0.0,0.0,6.112677097320557,0.0392627157270908,0.0,0.6503832340240479,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.2408254146575927,-5.580335140228272
MUMGGOZAMZWBJJ-PPORCNLBSA-N,MUMGGOZAMZWBJJ,C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O,geom_drugs,True,batch4,-6.513296127319336,0.2423858940601349,2.796983480453491,2.4070191383361816,2.53622841835022,1.0464229583740234,1.0,1.0,0.761904776096344,1.0,2.093826532363892,0.0,0.0,4.436059951782227,0.0,0.0,0.14905846118927,0.0,0.0,14.0,32.0,1.0,0.0,0.0,0.1202473491430282,-6.513296127319336
MUMGGOZAMZWBJJ-UHFFFAOYSA-N,MUMGGOZAMZWBJJ,CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,geom_drugs,True,batch4,-6.406472682952881,0.2524104416370392,2.947119235992432,2.4179036617279053,2.118868350982666,1.0459067821502686,1.0,1.0,0.7142857313156128,0.0,2.2294514179229736,0.0,0.0,3.4044852256774902,0.0385800190269947,0.0,0.5414760112762451,0.0,0.0,12.0,32.0,1.0,1.0,0.0,0.1332853138446808,-6.406472682952881
MUMHZPJCLHFCOF-UHFFFAOYSA-N,MUMHZPJCLHFCOF,COC(=O)C(C)C1Sc2ccccc2NC1=O,geom_drugs,True,batch4,-6.454188823699951,0.3452552855014801,1.542174220085144,1.900522232055664,2.8967926502227783,0.7817060947418213,1.0,0.9711086750030518,0.8823529481887817,1.0,2.093107223510742,0.0,0.0205127615481615,3.544236421585083,0.0,0.0422590710222721,0.2868939638137817,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.1354346871376037,-6.454188823699951
MUPNAWCIDRZNAX-UHFFFAOYSA-N,MUPNAWCIDRZNAX,CCOC(=O)NNc1ccc(C(F)(F)F)cn1,geom_drugs,True,batch4,-4.802073001861572,0.4068990647792816,1.135627269744873,2.3930680751800537,3.398336887359619,0.7112544775009155,1.0,0.7461751699447632,0.8235294222831726,0.0,2.1713364124298096,0.0,0.011096179485321,2.165489435195923,0.0,0.0290001537650823,0.7401145696640015,0.0,0.0,3.0,13.0,4.0,0.0,0.0433333329856395,0.1498192101716995,-4.802073001861572
MUTNIEJDQJDXMD-UHFFFAOYSA-N,MUTNIEJDQJDXMD,CC1C(=O)C(C)C(c2cccs2)NC1c1cccs1,geom_drugs,True,batch4,-5.426921844482422,0.3170141279697418,3.989301443099976,4.076362609863281,0.8192219138145447,0.9292329549789428,1.0,0.8235852122306824,0.5263158082962036,1.0,1.921170711517334,0.0,0.1311752200126648,3.490528583526612,0.587408185005188,0.1339726597070694,1.0,0.0,0.0,2.0,17.0,1.0,1.0,0.0,0.1182011142373085,-5.426921844482422
MUXNVOQKKOLNPL-JLHYYAGUSA-N,MUXNVOQKKOLNPL,O=[N+]([O-])/C=C1\C=CC=CN1Cc1ccc(Cl)cc1,geom_drugs,True,batch4,-5.594377040863037,0.3288999199867248,1.2769267559051514,2.7180097103118896,3.034209489822388,0.8045878410339355,1.0,1.0,0.8888888955116272,0.0,2.2509312629699707,0.0,0.0,3.389554023742676,0.0,0.0,0.1139581054449081,0.0,0.0,6.0,20.0,4.0,0.0,0.0,0.3349568843841553,-5.594377040863037
MUXQASRHAGSCQG-UHFFFAOYSA-O,MUXQASRHAGSCQG,Cc1ccc(C(C)C)c(OCC#CC[NH+]2CCCC2)c1,geom_drugs,True,batch4,-5.473947048187256,0.2603147029876709,0.3080418705940246,1.9968599081039429,3.121586322784424,1.02738356590271,1.0,1.0,0.8999999761581421,0.0,2.2184946537017822,0.0,0.0152479484677314,5.661162853240967,0.268839567899704,0.1386458724737167,0.2915966212749481,0.0,0.0,9.0,33.0,2.0,2.0,0.0,0.255228042602539,-5.473947048187256
MUYKTJQTZWEPFP-UHFFFAOYSA-N,MUYKTJQTZWEPFP,CCc1nc(N)c(C#N)c(-c2ccco2)c1C,geom_drugs,True,batch4,-3.331148624420166,0.2434065788984298,6.23503303527832,7.113737106323242,1.947758793830872,0.7640430331230164,0.5736991167068481,0.424764335155487,0.3529411852359772,1.0,2.0670316219329834,0.0,0.0,6.66657829284668,0.248804971575737,0.0,0.2310417741537094,0.0,0.0,2.0,9.0,2.0,1.0,0.1319999992847442,0.174689769744873,-3.331148624420166
MVELUCXLQISMCG-PEZBUJJGSA-N,MVELUCXLQISMCG,CCn1c(C)cs/c1=N\C(=S)Nc1ccccc1C,geom_drugs,True,batch4,-6.004475116729736,0.2759133279323578,2.417794942855835,3.830933332443237,2.563328981399536,0.940071702003479,1.0,0.8454599976539612,0.6315789222717285,0.0,2.124669313430786,0.0,0.0235684085637331,4.990438938140869,0.1889989376068115,0.1050537899136543,1.0,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1245176121592521,-6.004475116729736
MVFCUKAAQGQILZ-UHFFFAOYSA-N,MVFCUKAAQGQILZ,CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch4,-5.710665702819824,0.3265787661075592,0.9561050534248352,1.1440879106521606,2.948105812072754,0.907641589641571,1.0,0.9970521926879884,0.7777777910232544,0.0,2.1772570610046387,0.0,0.1159230172634124,4.075537204742432,0.4989817142486572,0.1404101252555847,1.0,0.0,0.0,3.0,19.0,3.0,3.0,0.0,0.1612264513969421,-5.710665702819824
MVIDLIZTCYOEHW-UHFFFAOYSA-N,MVIDLIZTCYOEHW,CCC(CC)n1[nH]c(=O)c2c(C)cc(C)nc21,geom_drugs,True,batch4,-5.082840442657471,0.2887436151504516,4.342667102813721,4.929415702819824,1.461431860923767,0.8262078762054443,0.9383791089057922,0.7279486656188965,0.529411792755127,1.0,1.6935834884643557,0.0,0.0,6.024331569671631,0.2796689569950104,0.0,0.3757867813110351,0.0,0.0,5.0,17.0,3.0,0.0,0.0,0.3777527809143066,-5.082840442657471
MVOHBLRFSWSWBD-UHFFFAOYSA-N,MVOHBLRFSWSWBD,COc1ccc(-c2[nH]ncc2C=O)cc1OC,geom_drugs,True,batch4,-5.694211006164551,0.3345212936401367,3.727084875106812,4.302456855773926,1.4985191822052002,0.7413620352745056,0.8249495625495911,0.6201061010360718,0.5882353186607361,0.0,2.162198543548584,0.0,0.0,4.700921535491943,0.1284047812223434,0.0,0.4613186419010162,0.0,0.0,3.0,11.0,3.0,0.0,0.0421000011265277,0.1454114019870758,-5.694211006164551
MVONCBOZZOUBCD-YFHOEESVSA-N,MVONCBOZZOUBCD,CCCN1C(=O)/C(=C/c2ccc(C)o2)NC1=S,geom_drugs,True,batch4,-5.450559139251709,0.3328062295913696,4.074597835540772,4.416601181030273,1.090550184249878,0.7959282994270325,0.99033921957016,0.6979365348815918,0.6470588445663452,0.0,2.300365924835205,0.0,0.0,4.494629383087158,0.1880272328853607,0.0,0.8074339628219604,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.2213548719882965,-5.450559139251709
MVVOMFYSEXYDJP-UHFFFAOYSA-O,MVVOMFYSEXYDJP,CN(C(=O)c1ccccc1F)C1CC[NH+](C)CC1,geom_drugs,True,batch4,-7.067100524902344,0.3253746628761291,0.7108999490737915,2.0112361907958984,3.130906581878662,0.8685017824172974,1.0,1.0,0.9444444179534912,1.0,2.0349700450897217,0.0,0.1001753360033035,4.2951436042785645,0.5093691945075989,0.1352002173662185,1.0,0.0,0.0,6.0,26.0,3.0,2.0,0.0,0.1388324350118637,-7.067100524902344
MVYKXJXFTFFIJF-UHFFFAOYSA-N,MVYKXJXFTFFIJF,Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(C)s1,geom_drugs,True,batch4,-4.918979644775391,0.2544499635696411,3.455599069595337,3.067978382110596,2.4945130348205566,0.8654910326004028,0.8907541036605835,0.65984708070755,0.5555555820465088,1.0,1.8907501697540283,0.0,0.0,3.423649311065674,0.7676988840103149,0.0,0.8375452756881714,1.0,0.3557603061199188,8.0,12.0,2.0,0.0,0.0,0.1669101566076278,-4.918979644775391
MWCKXXFBEHXSLU-UHFFFAOYSA-N,MWCKXXFBEHXSLU,CCOC(=O)C1NC(=O)CC1c1ccccc1,geom_drugs,True,batch4,-6.355823516845703,0.3584319651126861,1.2675613164901731,1.286717414855957,2.8380372524261475,0.7790394425392151,1.0,1.0,1.0,0.0,2.1088521480560303,0.0,0.0229611881077289,2.85382342338562,0.0,0.047319009900093,0.957188606262207,0.0,0.0,12.0,27.0,4.0,2.0,0.0,0.5740062594413757,-6.355823516845703
MWELORGSKQVOFZ-UHFFFAOYSA-N,MWELORGSKQVOFZ,Cc1noc(NC(=O)c2ccc(Cl)c(Cl)c2)c1Cl,geom_drugs,True,batch4,-5.255753040313721,0.3206250071525574,2.832393169403076,3.883408784866333,2.14536190032959,0.8164300918579102,1.0,0.8073705434799194,0.7222222089767456,0.0,2.3629817962646484,0.0,0.0,3.902987241744995,0.2626126110553741,0.0,0.5976727604866028,0.0,0.0,4.0,14.0,4.0,1.0,0.0,0.1391596645116806,-5.255753040313721
MWIUSTWHCNRNMS-UHFFFAOYSA-N,MWIUSTWHCNRNMS,C=CCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,geom_drugs,True,batch4,-5.417599201202393,0.3407161831855774,1.1461108922958374,2.494086265563965,2.9354846477508545,0.7886164784431458,1.0,0.8932783007621765,0.8823529481887817,0.0,2.127197504043579,0.0,0.0,1.9562458992004397,0.2883698940277099,0.0,0.4838429093360901,0.0,0.0,8.0,16.0,3.0,1.0,0.0,0.2328364849090576,-5.417599201202393
MWOMRYHUSQVCNX-UHFFFAOYSA-N,MWOMRYHUSQVCNX,Cc1nc2ccc(N3CCN(C)CC3)cc2nc1C,geom_drugs,True,batch4,-6.6464385986328125,0.2955684065818786,0.3686059117317199,1.9871560335159304,3.249196767807007,0.8959426283836365,1.0,1.0,0.9473684430122375,0.0,2.1769933700561523,0.0,0.0377937518060207,5.475010395050049,0.3717048764228821,0.1378355920314788,0.5892149209976196,0.0,0.0,4.0,24.0,4.0,1.0,0.0,0.1621836125850677,-6.6464385986328125
MWOOZUPURCYELU-UHFFFAOYSA-N,MWOOZUPURCYELU,CC(C)CCN1CCN=C1Nc1ccccc1,geom_drugs,True,batch4,-4.198726177215576,0.3073950409889221,2.643470048904419,3.6566081047058105,2.8438220024108887,0.8531326055526733,1.0,0.94516521692276,0.7647058963775635,0.0,2.3174633979797363,0.0,0.0205357130616903,3.828965902328491,0.2945490181446075,0.0453410223126411,0.8115800619125366,0.0,0.0,2.0,17.0,3.0,0.0,0.0,0.1313708573579788,-4.198726177215576
MWQLWLMEIONSEH-UHFFFAOYSA-N,MWQLWLMEIONSEH,CCOc1cccc2sc(NC(=O)CC)nc12,geom_drugs,True,batch4,-5.545948505401611,0.3290645778179168,2.453130960464477,3.9735710620880127,2.397412776947021,0.7907956838607788,1.0,0.8714034557342529,0.7647058963775635,1.0,1.645632266998291,0.0,0.0,6.725410461425781,0.125217854976654,0.0,0.6228655576705933,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.1790362745523452,-5.545948505401611
MWWDEKSSNZNSFJ-SFVWDYPZSA-O,MWWDEKSSNZNSFJ,COc1cccc(C2[C@H](C)C3(CC[NH+]2C)OCCO3)c1,geom_drugs,True,batch4,-5.852972507476807,0.3035468161106109,2.745328903198242,3.13889217376709,1.6857646703720093,0.973706066608429,1.0,1.0,0.75,0.0,2.1612677574157715,0.0,0.0990404710173606,2.9499011039733887,0.6580464839935303,0.1006013751029968,1.0,0.0,0.0,13.0,29.0,3.0,4.0,0.0,0.159756988286972,-5.852972507476807
MXJDRCSUIDNGRW-UHFFFAOYSA-N,MXJDRCSUIDNGRW,S=C(NCc1cccnc1)Nc1cccc(Cl)c1,geom_drugs,True,batch4,-5.766905307769775,0.292204201221466,2.557441711425781,3.920962810516357,2.576448678970337,0.8458494544029236,1.0,0.7716982960700989,0.6666666865348816,1.0,2.069945335388184,0.0,0.0,3.5024492740631104,0.0,0.0,0.5152168869972229,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1912826150655746,-5.766905307769775
MXNDLBXVKZKIKI-UHFFFAOYSA-N,MXNDLBXVKZKIKI,Nc1c(C(=O)C2CC2)sc2nc3c(cc12)CCC3,geom_drugs,True,batch4,-5.888508319854736,0.3128240704536438,3.425157070159912,4.254345893859863,1.8216766119003296,0.8132186532020569,1.0,0.9192217588424684,0.6666666865348816,1.0,1.8916577100753784,0.0,0.0,6.392122268676758,0.3142666220664978,0.0,0.5690448880195618,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.142342135310173,-5.888508319854736
MYAQXOREMRDALU-UHFFFAOYSA-N,MYAQXOREMRDALU,Cc1cc(SCc2ccccc2Cl)nc(=O)[nH]1,geom_drugs,True,batch4,-6.211348533630371,0.3370104432106018,1.4007220268249512,2.9425764083862305,2.4181692600250244,0.7959569692611694,1.0,1.0,0.8823529481887817,1.0,1.9744009971618648,0.0,0.0262451227754354,4.721872329711914,0.494301825761795,0.0468290597200393,0.7203587889671326,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1386071890592575,-6.211348533630371
MYASUYIITPVZLT-UHFFFAOYSA-N,MYASUYIITPVZLT,CC(=O)c1c(N)[nH]c(-c2ccccc2)nc1=S,geom_drugs,True,batch4,-6.196269035339356,0.2911922633647918,3.7693145275115967,3.2617790699005127,2.230989933013916,0.7609748840332031,0.7949843406677246,0.6460495591163635,0.529411792755127,2.0,1.8207228183746336,0.0,0.0,4.146665573120117,0.282555341720581,0.0,0.795484185218811,0.0,0.0,3.0,12.0,2.0,2.0,0.0980833321809768,0.1220268234610557,-6.196269035339356
MYDWIBNQQJCLKC-UHFFFAOYSA-N,MYDWIBNQQJCLKC,COc1ccc(O)c(CNc2ccccc2F)c1,geom_drugs,True,batch4,-6.622180461883545,0.324626475572586,2.176043510437012,3.665185213088989,2.570940971374512,0.796731173992157,1.0,0.9698926210403442,0.7222222089767456,1.0,1.9079618453979488,0.0,0.0,4.447525978088379,0.0,0.0,0.5140590667724609,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.151182547211647,-6.622180461883545
MYFSVRYCVKHBJY-UHFFFAOYSA-N,MYFSVRYCVKHBJY,COc1ccccc1NC(=S)Nc1ccccc1F,geom_drugs,True,batch4,-5.75827169418335,0.2975814342498779,1.3784974813461304,2.905653715133667,2.5995657444000244,0.8541935682296753,1.0,1.0,0.8421052694320679,0.0,2.192778825759888,0.0,0.0,2.715059518814087,0.7118042707443237,0.0,0.7318931221961975,0.0,0.0,4.0,20.0,3.0,3.0,0.0,0.2465683668851852,-5.75827169418335
MYHVRESOWUTJHQ-UHFFFAOYSA-N,MYHVRESOWUTJHQ,CC(=N)C1=C(O)CC(c2ccccc2)CC1=O,geom_drugs,True,batch4,-5.471959114074707,0.3477638363838196,2.33689546585083,1.8154137134552,2.380876302719116,0.7794695496559143,1.0,0.94516521692276,0.7647058963775635,0.0,2.551320791244507,0.0,0.0,1.8729888200759888,0.3497708737850189,0.0,0.7961747050285339,0.0,0.0,5.0,17.0,3.0,2.0,0.0191666670143604,0.1863867789506912,-5.471959114074707
MYJORZUZNUHJRF-UHFFFAOYSA-N,MYJORZUZNUHJRF,CC(=O)NCCCc1c[nH]c2ccc(Cl)cc12,geom_drugs,True,batch4,-5.863748550415039,0.3135381937026977,2.225436210632324,3.6931540966033936,2.34616756439209,0.8121863603591919,1.0,1.0,0.7647058963775635,1.0,1.9824739694595337,0.0,0.0,1.4885481595993042,0.7120398283004761,0.0,0.6896980404853821,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.141796737909317,-5.863748550415039
MYMKOWFJMUHZCS-UHFFFAOYSA-N,MYMKOWFJMUHZCS,O=C1Cn2c(nc3ccccc32)N1c1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-5.072291374206543,0.242754727602005,4.765788555145264,5.467835903167725,1.295496940612793,0.8971182703971863,0.8946895599365234,0.7457547783851624,0.4347825944423675,1.0,1.744937300682068,0.0,0.0021338670048862,6.140685558319092,0.183534637093544,0.0370767712593078,0.8623467087745667,0.0,0.0,2.0,14.0,2.0,0.0,0.0,0.1312570571899414,-5.072291374206543
MYUGZUAHSOWGTR-UHFFFAOYSA-N,MYUGZUAHSOWGTR,N#Cc1ccccc1NC(=O)Nc1cccs1,geom_drugs,True,batch4,-5.583659648895264,0.3832752406597137,0.340677410364151,1.8057361841201784,3.250240564346313,0.7440573573112488,1.0,1.0,1.0,0.0,2.263441801071167,0.0,0.0159239657223224,1.2296265363693235,0.7113383412361145,0.042031455785036,1.0,1.0,0.5529088973999023,5.0,16.0,4.0,1.0,0.0820000022649765,0.2525752186775207,-5.583659648895264
MYVHQCYEGTYSRM-UHFFFAOYSA-N,MYVHQCYEGTYSRM,CS(=O)(=O)N1CC2CCCN2c2cc(C(F)(F)F)ccc21,geom_drugs,True,batch4,-4.318177223205566,0.22580486536026,5.357396602630615,5.745993614196777,1.0368154048919678,0.912114679813385,0.81131911277771,0.7498234510421753,0.380952388048172,0.0,2.208984613418579,0.0,4.511109000304714e-05,7.604795455932617,0.2954972088336944,0.0115314228460192,0.8557153940200806,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1583482772111892,-4.318177223205566
MZBGNUFRAXDPAT-UHFFFAOYSA-N,MZBGNUFRAXDPAT,CCOC(=O)c1[nH]c2ccc(OC)cc2c1C,geom_drugs,True,batch4,-5.629076957702637,0.3627909421920776,2.714602470397949,3.878715753555298,2.209850788116455,0.7731326222419739,1.0,0.94516521692276,0.7647058963775635,0.0,2.314688444137573,0.0,0.0223338641226291,2.90925407409668,0.0,0.0456217490136623,0.4650534093379974,0.0,0.0,7.0,18.0,3.0,2.0,0.0,0.1379933655261993,-5.629076957702637
MZKVNHNPGJCHNM-UHFFFAOYSA-N,MZKVNHNPGJCHNM,C=CCNc1c2c(nc3ncnn13)CC(C)CC2,geom_drugs,True,batch4,-6.063246726989746,0.3145749568939209,1.9309371709823608,3.2908143997192383,2.514853000640869,0.8255484104156494,1.0,1.0,0.9444444179534912,0.0,2.228311061859131,0.0,0.0,2.175499200820923,0.294664055109024,0.0,0.6121801137924194,0.0,0.0,6.0,21.0,5.0,1.0,0.0,0.6496002674102783,-6.063246726989746
MZNJXVPMXPTVRV-UHFFFAOYSA-N,MZNJXVPMXPTVRV,Cc1ccccc1NC(=S)NCc1cccn1C,geom_drugs,True,batch4,-5.866435527801514,0.2889465987682342,1.955640435218811,2.96261215209961,2.012397766113281,0.8713405132293701,1.0,1.0,0.8333333134651184,0.0,2.354848146438598,0.0,0.0,2.989058256149292,0.0,0.0,0.5851171016693115,0.0,0.0,8.0,22.0,3.0,3.0,0.0,0.1405732482671737,-5.866435527801514
NAGXFYVOWQESIK-UHFFFAOYSA-N,NAGXFYVOWQESIK,Cc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCCC2,geom_drugs,True,batch4,-4.85294246673584,0.2799804210662842,4.2001800537109375,4.889907836914063,1.7439360618591309,0.8582078814506531,0.9369208812713624,0.8195165395736694,0.5789473652839661,0.0,2.176512718200684,0.0,0.0006550340913236,7.591379165649414,0.2786583006381988,0.1625737696886062,0.3956122696399688,0.0,0.0,2.0,15.0,2.0,0.0,0.0,0.1410390585660934,-4.85294246673584
NAHJUIOOZOCRSU-UHFFFAOYSA-N,NAHJUIOOZOCRSU,CC(C)NC(=O)c1cccc2c1-c1ccccc1C2=O,geom_drugs,True,batch4,-4.289022445678711,0.2206816226243972,5.125588893890381,5.411362648010254,0.96250319480896,0.8817490935325623,0.7456478476524353,0.6022999882698059,0.3499999940395355,0.0,2.155240058898926,0.0,0.0,4.064253330230713,0.2968096435070038,0.0,0.4301296174526214,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.1275114715099334,-4.289022445678711
NALVEGBYEYXARI-UHFFFAOYSA-N,NALVEGBYEYXARI,O=C(Cc1ccc(Cl)cc1)NCc1ccccc1Cl,geom_drugs,True,batch4,-6.414707183837891,0.276845246553421,1.228481411933899,2.6087942123413086,2.8883473873138428,0.900616466999054,1.0,1.0,0.8421052694320679,0.0,2.298652648925781,0.0,0.0,3.397285461425781,0.0,0.0,0.5964904427528381,0.0,0.0,7.0,23.0,2.0,1.0,0.0,0.2377096116542816,-6.414707183837891
NAPRTHOMLXDZPW-UHFFFAOYSA-N,NAPRTHOMLXDZPW,Clc1ccc(C2=C3CCCCn4c(-c5ccccc5)c[n+](c43)C2)cc1,geom_drugs,True,batch4,-5.150905132293701,0.2503552436828613,4.910742282867432,5.385505199432373,1.632052302360535,1.1338495016098022,1.0,0.94516521692276,0.4799999892711639,0.0,2.2687370777130127,0.0,0.0,5.086583614349365,0.2672579288482666,0.0,0.5731993317604065,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.1983451694250106,-5.150905132293701
NATHZAUAVBEFNC-UHFFFAOYSA-N,NATHZAUAVBEFNC,Cc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1,geom_drugs,True,batch4,-8.095436096191406,0.2870667576789856,0.991962730884552,2.4544522762298584,3.183072328567505,0.8754121661186218,1.0,1.0,0.9444444179534912,0.0,2.1817314624786377,0.0,0.0,1.4018923044204712,0.6903616786003113,0.0,0.894121527671814,0.0,0.0,17.0,27.0,4.0,2.0,0.0,0.162752628326416,-8.095436096191406
NAYQRHLZKYCWJO-UHFFFAOYSA-N,NAYQRHLZKYCWJO,COC(=O)c1ccsc1NC(=O)c1ccco1,geom_drugs,True,batch4,-4.23599100112915,0.3305466473102569,3.304005146026612,4.058487415313721,1.669472336769104,0.730695366859436,0.8493278622627258,0.59416264295578,0.6470588445663452,2.0,1.861055850982666,0.0,0.0030788166914135,6.048439979553223,0.0692224726080894,0.0468099266290664,0.6836884021759033,0.0,0.0,3.0,10.0,4.0,2.0,0.1138666644692421,0.2542180120944977,-4.23599100112915
NBGIWHRQDTYBDM-UHFFFAOYSA-N,NBGIWHRQDTYBDM,Cc1c(C)[n+](=O)c(-c2ccc(Br)cc2)c(C)n1[O-],geom_drugs,True,batch4,-4.38072395324707,0.263136088848114,3.7266533374786377,2.747840881347656,1.619923114776611,0.848372757434845,0.840488612651825,0.7230842709541321,0.5555555820465088,0.0,2.341752767562866,0.0,0.0049701808020472,6.9698872566223145,0.6546512842178345,0.1735505014657974,0.1170794963836669,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.1387536376714706,-4.38072395324707
NBSQTHNDHRONGQ-UHFFFAOYSA-N,NBSQTHNDHRONGQ,Cc1cc(C)cc(NC(=O)N2CCCCCCC2)c1,geom_drugs,True,batch4,-5.894562721252441,0.2718033194541931,1.8863815069198608,3.333099842071533,2.3733551502227783,0.9530895948410034,1.0,1.0,0.7368420958518982,0.0,2.31338119506836,0.0,0.0206158198416233,2.8208353519439697,0.0,0.0427405200898647,0.819050133228302,0.0,0.0,9.0,27.0,3.0,2.0,0.0,0.1672173738479614,-5.894562721252441
NBXFDDJYZYOHCW-UHFFFAOYSA-O,NBXFDDJYZYOHCW,Cc1cccc(C[NH2+]CCc2ccccc2)n1,geom_drugs,True,batch4,-5.098504066467285,0.3778495788574219,2.9160714149475098,3.9478919506073,1.994805097579956,0.8348386883735657,1.0,0.949233889579773,0.6470588445663452,0.0,2.2151072025299072,0.0,0.1536214798688888,3.07928204536438,0.6562272310256958,0.1541821658611297,1.0,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1647505760192871,-5.098504066467285
NBXYSZCVQXABHD-UHFFFAOYSA-N,NBXYSZCVQXABHD,O=C(NC1c2ccccc2-c2ccccc21)N1CCOCC1,geom_drugs,True,batch4,-4.809456825256348,0.2431535869836807,4.130104064941406,4.573521137237549,1.5333462953567505,0.9682007431983948,0.9368139505386353,0.676061749458313,0.4545454680919647,1.0,2.051829099655152,0.0,0.0202631410211324,3.707907915115357,0.0,0.0432260520756244,0.3072637915611267,0.0,0.0,3.0,15.0,4.0,2.0,0.0,0.1814042031764984,-4.809456825256348
NBYVJYKXKSDSFB-UHFFFAOYSA-N,NBYVJYKXKSDSFB,OCC1OC(n2cnc3ccccc32)CC1O,geom_drugs,True,batch4,-7.6206374168396,0.352146714925766,1.8319575786590576,3.1935739517211914,2.543285131454468,0.748960554599762,1.0,1.0,0.8823529481887817,2.0,1.809318780899048,0.0,0.0,4.790975570678711,0.5129403471946716,0.0,1.0,0.0,0.0,9.0,22.0,3.0,3.0,0.0750999972224235,0.1610734760761261,-7.6206374168396
NCANXSRQGZTDKV-UHFFFAOYSA-N,NCANXSRQGZTDKV,O=S(=O)(c1ccc(Cl)cc1)N1CN2CCN(C2)C1,geom_drugs,True,batch4,-7.025149345397949,0.36358442902565,0.3800984025001526,1.99705708026886,3.293991804122925,0.8333476781845093,1.0,1.0,0.9444444179534912,1.0,1.8578180074691768,0.0,0.1421032696962356,3.9167749881744394,0.2425311058759689,0.1615792214870453,0.1721038222312927,1.0,0.3895749151706695,13.0,25.0,5.0,1.0,0.0,0.1612797528505325,-7.025149345397949
NCFJYWKJRFTAST-UHFFFAOYSA-N,NCFJYWKJRFTAST,CC#CCCc1nc2ccccc2c(=O)n1N,geom_drugs,True,batch4,-6.829265594482422,0.3415239751338959,1.0354061126708984,2.4841742515563965,3.0543079376220703,0.762121856212616,1.0,1.0,0.8823529481887817,2.0,2.0508034229278564,0.0,0.0,2.7329163551330566,0.0,0.0,0.5805424451828003,0.0,0.0,5.0,19.0,4.0,1.0,0.0151666663587093,0.1936347037553787,-6.829265594482422
NCLMXWPRYXKUCE-UHFFFAOYSA-N,NCLMXWPRYXKUCE,O=C(Cc1ccccc1)NCc1ccc(F)cc1,geom_drugs,True,batch4,-5.961082458496094,0.3154796063899994,2.044221878051758,3.510140180587769,2.538344144821167,0.8094050288200378,1.0,1.0,0.7222222089767456,1.0,1.8206082582473757,0.0,0.0,2.87927794456482,0.0,0.0,0.5052223801612854,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1636246293783188,-5.961082458496094
NCMUNFKZISUKEN-ODBHYRDYSA-N,NCMUNFKZISUKEN,CN=C(C)/C(C(=O)OC)=C(/O)c1c(F)cccc1F,geom_drugs,True,batch4,-5.496368885040283,0.3023691773414612,1.48274827003479,1.04310405254364,2.6235334873199463,0.8289892673492432,1.0,1.0,0.8947368264198303,1.0,1.81480610370636,0.0,0.0,1.244828224182129,0.7158582210540771,0.0,1.0,1.0,0.9450852274894714,8.0,16.0,4.0,3.0,0.0,0.6856099963188171,-5.496368885040283
NDCQNOSPHOIKSV-BQYQJAHWSA-N,NDCQNOSPHOIKSV,Cc1cccc(NC(=O)/C=C/c2cccs2)n1,geom_drugs,True,batch4,-4.9789910316467285,0.308003157377243,3.5981388092041016,4.704029560089111,3.155573844909668,0.7781505584716797,0.8768365383148193,0.6719930768013,0.5882353186607361,1.0,2.0790278911590576,0.0,0.0,4.721282482147217,0.2135561555624008,0.0,0.5639333128929138,0.0,0.0,3.0,13.0,3.0,0.0,0.0,0.1321971416473388,-4.9789910316467285
NDJKZNLGRFZBMO-UHFFFAOYSA-N,NDJKZNLGRFZBMO,Cc1nc(NC(=O)c2cccnc2)ccc1Br,geom_drugs,True,batch4,-4.923110485076904,0.3126842975616455,4.464990139007568,3.664146900177002,2.6452200412750244,0.7682293653488159,0.8242007493972778,0.6752660274505615,0.529411792755127,0.0,2.205331802368164,0.0,0.0,4.790940284729004,0.6703874468803406,0.0,0.5372377634048462,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.1759788542985916,-4.923110485076904
NDLIYRZNDMHSAJ-UHFFFAOYSA-N,NDLIYRZNDMHSAJ,Cc1ccccc1CNC(=O)Cc1cccs1,geom_drugs,True,batch4,-5.760976791381836,0.3186335265636444,1.056256651878357,2.498840570449829,2.918952465057373,0.8193835020065308,1.0,1.0,0.8823529481887817,0.0,2.3608298301696777,0.0,0.0,2.9933900833129883,0.5661783814430237,0.0,0.7342967391014099,0.0,0.0,4.0,24.0,2.0,1.0,0.0,0.1522920131683349,-5.760976791381836
NDUPKKOZUXENKU-UHFFFAOYSA-N,NDUPKKOZUXENKU,O=C(NOC(=O)c1ccccc1)c1ccccc1,geom_drugs,True,batch4,-5.864096641540527,0.3577445745468139,0.7983176112174988,2.178234577178955,3.3001246452331543,0.7746236324310303,1.0,1.0,0.8888888955116272,0.0,2.3231024742126465,0.0,0.0137353967875242,0.9672548174858092,0.8330516219139099,0.0477636083960533,1.0,0.0,0.0,3.0,18.0,4.0,1.0,0.0,0.2455775439739227,-5.864096641540527
NDVYSCCDPDDVME-UHFFFAOYSA-N,NDVYSCCDPDDVME,CCN(CC)C(=S)NC(=O)Cc1ccccc1,geom_drugs,True,batch4,-3.922929763793945,0.2840199172496795,2.548499822616577,3.7325539588928223,2.731040477752685,0.8609892725944519,1.0,0.8454599976539612,0.7058823704719543,1.0,1.9199769496917725,0.0,0.0,3.37886381149292,0.0,0.0,0.6149406433105469,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.156371995806694,-3.922929763793945
NDWLBAJLZRFQDS-UHFFFAOYSA-N,NDWLBAJLZRFQDS,CC(=O)NC(=S)Nc1cccc2c(C)cc(C)nc12,geom_drugs,True,batch4,-4.691854953765869,0.2675109505653381,4.101677894592285,4.442533016204834,0.9459244012832642,0.8744372725486755,1.0,1.0,0.6842105388641357,2.0,1.9000277519226076,0.0,0.0,8.283920288085938,0.266860157251358,0.0,0.4996432065963745,0.0,0.0,9.0,16.0,2.0,1.0,0.0,0.144104853272438,-4.691854953765869
NEIVPRTZAHUZEA-UHFFFAOYSA-N,NEIVPRTZAHUZEA,CSc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3,geom_drugs,True,batch4,-3.343043088912964,0.2449466437101364,4.957974433898926,3.941172122955322,1.1569788455963137,0.8754982352256775,0.83167564868927,0.7757669687271118,0.4444444477558136,0.0,2.368771553039551,0.0,0.0,6.832394599914551,0.7543874979019165,0.0,0.5303045511245728,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.1473417282104492,-3.343043088912964
NFCKUDVYRHEVOM-UHFFFAOYSA-N,NFCKUDVYRHEVOM,O=C(NC1CN2CCC1CC2)c1cccc(Cl)c1,geom_drugs,True,batch4,-6.114485740661621,0.3239356279373169,0.9362768530845642,1.122339367866516,3.011157274246216,0.8548530340194702,1.0,1.0,0.8888888955116272,0.0,2.336622953414917,0.0,0.059350736439228,5.140574455261231,0.3737811148166656,0.1521583944559097,0.2957170009613037,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.1339379400014877,-6.114485740661621
NFFZKBBOZJUKMH-UHFFFAOYSA-N,NFFZKBBOZJUKMH,CC1(C)CCc2cc(-c3ccnc(=S)[nH]3)ccc2O1,geom_drugs,True,batch4,-6.231610298156738,0.2845040261745453,2.190562009811402,1.5911297798156738,2.2880513668060303,0.8812043070793152,1.0,1.0,0.7368420958518982,0.0,2.411831855773926,0.0,0.0,5.5950026512146,0.7347507476806641,0.0,0.3260617554187774,0.0,0.0,5.0,27.0,1.0,1.0,0.0,0.1521107107400894,-6.231610298156738
NFGGECACZRICDO-UHFFFAOYSA-O,NFGGECACZRICDO,C[NH+](C)CCOc1ccc(Cl)cc1C(C)(C)C,geom_drugs,True,batch4,-4.3726348876953125,0.163579449057579,4.490723133087158,4.821958065032959,1.4407953023910522,0.9193691611289978,0.6079601049423218,0.6079601049423218,0.4117647111415863,1.0,2.0019357204437256,0.0,0.0019032458076253,6.988399982452393,0.2443647235631942,0.1376482546329498,1.0,0.0,0.0,0.0,10.0,0.0,1.0,0.0,0.159777820110321,-4.3726348876953125
NFIWGOASRVMEQY-UHFFFAOYSA-N,NFIWGOASRVMEQY,O=C(Nc1ccccc1-c1ccccc1)C1CCCCC1,geom_drugs,True,batch4,-4.989572525024414,0.2569917440414428,3.787860155105591,4.970303535461426,2.730346202850342,0.988473117351532,1.0,0.9751774072647096,0.523809552192688,0.0,2.3202004432678223,0.0,0.0,3.340069532394409,0.0,0.0,0.6699482798576355,0.0,0.0,4.0,21.0,2.0,0.0,0.0,0.1302210986614227,-4.989572525024414
NFMADILNSMEYRV-UHFFFAOYSA-N,NFMADILNSMEYRV,Cc1cc(Br)ccc1NC(=S)N1CCOCC1,geom_drugs,True,batch4,-5.749765872955322,0.2964952886104584,1.184160828590393,2.8172414302825928,2.7590646743774414,0.8562293648719788,1.0,1.0,0.8235294222831726,0.0,2.270590305328369,0.0,0.0,3.680013656616211,0.0,0.0,0.8026545643806458,0.0,0.0,3.0,21.0,2.0,2.0,0.0,0.2181029468774795,-5.749765872955322
NFMKREPJGLMOTR-UHFFFAOYSA-N,NFMKREPJGLMOTR,COC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,geom_drugs,True,batch4,-5.721193313598633,0.3457526266574859,1.0664112567901611,1.4184788465499878,2.464598655700684,0.7903942465782166,1.0,0.9929835200309752,0.8333333134651184,1.0,1.8140828609466555,0.0,0.0364103503525257,4.153003692626953,0.6702266335487366,0.0456912703812122,0.3700491487979889,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.1687332987785339,-5.721193313598633
NFPIFLXQEXEJRI-UHFFFAOYSA-N,NFPIFLXQEXEJRI,Cc1cc(NC(=O)c2ccc(C)c(C)c2)no1,geom_drugs,True,batch4,-5.5368757247924805,0.3538756668567657,3.3938794136047363,3.832080602645874,1.2436460256576538,0.7716989517211914,1.0,0.8973469734191895,0.6470588445663452,0.0,2.1247358322143555,0.0,0.0,4.30632209777832,0.2919400930404663,0.0,0.8093788027763367,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.2974670827388763,-5.5368757247924805
NFVDDCUFERAWFA-UHFFFAOYSA-N,NFVDDCUFERAWFA,CCOC(=O)Nc1oc2ccccc2c(=O)c1C,geom_drugs,True,batch4,-5.784450531005859,0.348736435174942,1.7181627750396729,3.195864200592041,2.2465341091156006,0.7814766764640808,1.0,0.9929835200309752,0.8333333134651184,1.0,1.8684442043304443,0.0,0.0278532188385725,4.600547790527344,0.3699872493743896,0.0454826988279819,0.1802718788385391,0.0,0.0,7.0,18.0,4.0,2.0,0.1138666644692421,0.1892003566026687,-5.784450531005859
NFYMAGGQVBTMMK-UHFFFAOYSA-N,NFYMAGGQVBTMMK,CC(C)N=C(Nc1cccnc1)c1ccccc1,geom_drugs,True,batch4,-4.869935035705566,0.2983688116073608,3.4800117015838623,4.301373481750488,1.851685166358948,0.8500645160675049,0.956185221672058,0.7198113203048706,0.6111111044883728,1.0,2.0441274642944336,0.0,0.0433062389492988,4.648745059967041,0.29172483086586,0.1463731974363327,0.9082109928131104,0.0,0.0,4.0,13.0,3.0,0.0,0.0,0.1269349455833435,-4.869935035705566
NGKDKYCLQPHIGR-UHFFFAOYSA-N,NGKDKYCLQPHIGR,CC1(C)Cc2ccccc2C(NN=C2CCCC2)=N1,geom_drugs,True,batch4,-5.460326671600342,0.2398553937673568,4.080078601837158,3.1099894046783447,1.0626301765441897,0.9127168655395508,0.9083669185638428,0.7238799929618835,0.5263158082962036,1.0,1.9417110681533811,0.0,0.0,3.111720323562622,0.90541809797287,0.0,0.8804137706756592,1.0,0.3210294842720032,9.0,15.0,3.0,1.0,0.0,0.1352771818637848,-5.460326671600342
NGKGBFMNFGPGGV-UHFFFAOYSA-N,NGKGBFMNFGPGGV,O=C1Nc2ccccc2C1(O)Cc1ccccn1,geom_drugs,True,batch4,-7.380302906036377,0.3382596969604492,1.6820886135101318,3.086276292800904,2.7506425380706787,0.7661935687065125,1.0,0.9929835200309752,0.8333333134651184,2.0,1.707842469215393,0.0,0.0,3.807764768600464,0.2524326741695404,0.0,0.6796422600746155,0.0,0.0,6.0,18.0,4.0,2.0,0.0370000004768371,0.1541664898395538,-7.380302906036377
NGPDZEACIWDCKX-WUDKWMPASA-N,NGPDZEACIWDCKX,C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21,geom_drugs,True,batch4,-5.887346267700195,0.2951056361198425,1.2877458333969116,2.8474159240722656,2.637176513671875,0.886853039264679,1.0,1.0,1.0,0.0,2.1545157432556152,0.0,0.0288362521678209,4.546440124511719,0.3805238902568817,0.0453703477978706,0.7897782325744629,0.0,0.0,12.0,32.0,4.0,2.0,0.0599999986588954,0.3651668429374695,-5.887346267700195
NGTKTQYHJRSYKO-UHFFFAOYSA-N,NGTKTQYHJRSYKO,CSC1=C(C#N)C(C)C2=C(CC(C)(C)CC2=O)N1,geom_drugs,True,batch4,-5.812065601348877,0.2719886004924774,2.4441909790039062,3.794260501861572,2.2190213203430176,0.8871971368789673,1.0,1.0,0.7777777910232544,1.0,1.9224774837493896,0.0,0.0,3.114299297332764,0.322260171175003,0.0,0.0881087854504585,1.0,0.2600120007991791,13.0,24.0,2.0,2.0,0.0,0.1575176417827606,-5.812065601348877
NHDYHDLASIEENE-UHFFFAOYSA-O,NHDYHDLASIEENE,CN1CCC[NH+](S(=O)(=O)c2cccc(Cl)c2Cl)CC1,geom_drugs,True,batch4,-6.0908637046813965,0.3256641328334808,0.1542650908231735,1.5914534330368042,3.3404579162597656,0.942308247089386,1.0,1.0,0.9473684430122375,0.0,2.1001265048980717,0.0,0.1352601051330566,2.566673994064331,0.8673479557037354,0.1495267301797866,1.0,1.0,0.6011605262756348,15.0,25.0,4.0,1.0,0.0,0.2762606143951416,-6.0908637046813965
NHEWKZZFWOSQOO-UHFFFAOYSA-N,NHEWKZZFWOSQOO,CCCNC(=O)Cn1c(=O)oc2ccccc21,geom_drugs,True,batch4,-5.801438808441162,0.3828582167625427,1.023417353630066,2.486414194107056,3.0808298587799072,0.7596845626831055,1.0,0.9970521926879884,0.8823529481887817,0.0,2.4042909145355225,0.0,0.0430519506335258,2.603196620941162,0.7265608906745911,0.0470613054931163,1.0,1.0,0.4471241533756256,8.0,20.0,5.0,2.0,0.0706666633486747,0.1588086634874344,-5.801438808441162
NHGLRJZOSKWTRG-UHFFFAOYSA-N,NHGLRJZOSKWTRG,CCCCC1(C)Nc2ccccc2-c2nc3ccccc3n21,geom_drugs,True,batch4,-4.134979724884033,0.1831186860799789,5.818507671356201,5.607790470123291,0.5572817921638489,1.011612892150879,0.753892183303833,0.753892183303833,0.2727272808551788,1.0,1.900363802909851,0.0,2.69943629973568e-05,8.881316184997559,0.2695904374122619,0.1724933832883834,0.2403382509946823,0.0,0.0,7.0,18.0,0.0,1.0,0.0,0.1005698591470718,-4.134979724884033
NHGQRIDAQKEAHI-UHFFFAOYSA-N,NHGQRIDAQKEAHI,Cc1ccccc1CN(C)C1CCN(C)CC1,geom_drugs,True,batch4,-5.993221282958984,0.3301961123943329,1.6259890794754028,1.0447897911071775,2.731165885925293,0.8897204399108887,1.0,1.0,0.8235294222831726,0.0,2.1632742881774902,0.0,0.1093906089663505,4.124991416931152,0.8582960963249207,0.13548044860363,1.0,1.0,0.4125189781188965,16.0,29.0,1.0,1.0,0.0,0.1244169920682907,-5.993221282958984
NHKLPQPMWLPSAZ-UHFFFAOYSA-N,NHKLPQPMWLPSAZ,CCC(C)NC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch4,-4.5410637855529785,0.2382487505674362,4.424784183502197,5.5534186363220215,2.2520129680633545,0.9799283146858216,0.9327921867370604,0.7279486656188965,0.4285714328289032,1.0,2.035090684890747,0.0,0.0154680600389838,4.395936012268066,0.0,0.0442338436841964,0.5640066266059875,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.176249086856842,-4.5410637855529785
NHNCQZJTQJLQAU-UHFFFAOYSA-N,NHNCQZJTQJLQAU,CNC(=O)Cn1c(C)cc(=O)c2cccc(C)c21,geom_drugs,True,batch4,-4.013966083526611,0.228466659784317,4.661585330963135,5.051985263824463,1.4523290395736694,0.8264659643173218,0.6979365348815918,0.6979365348815918,0.3888888955116272,1.0,1.866873860359192,0.0,0.0,6.025148868560791,0.4246707856655121,0.0,0.7438879013061523,0.0,0.0,5.0,14.0,0.0,1.0,0.0,0.2898551523685455,-4.013966083526611
NIEFIQHEIYLHGT-UHFFFAOYSA-O,NIEFIQHEIYLHGT,[NH3+]C1=NN=C(c2ccc3c(c2)OCCO3)CS1,geom_drugs,True,batch4,-6.177607536315918,0.3738197684288025,1.3139829635620115,2.7956793308258057,2.703272819519043,0.7502222061157227,1.0,0.9711086750030518,0.8235294222831726,0.0,2.482674598693848,0.0,0.0059852064587175,6.325525283813477,0.2962202429771423,0.137643277645111,0.4625534415245056,0.0,0.0,3.0,19.0,4.0,2.0,0.144266664981842,0.1231264770030975,-6.177607536315918
NINBPJOROIHPNH-UHFFFAOYSA-N,NINBPJOROIHPNH,CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch4,-6.879203796386719,0.2714358866214752,0.1556095629930496,1.743772029876709,3.318307399749756,0.942336916923523,1.0,1.0,0.9473684430122375,0.0,2.2328851222991943,0.0,0.0147672491148114,5.670559406280518,0.0,0.1358396112918853,0.3663569688796997,0.0,0.0,9.0,39.0,3.0,0.0,0.0,0.2368065416812896,-6.879203796386719
NJKUOPLCEKTTNI-UHFFFAOYSA-N,NJKUOPLCEKTTNI,S=C1NC(c2ccccc2)=NCN1c1ccccc1,geom_drugs,True,batch4,-6.483360767364502,0.2886058092117309,1.474484920501709,2.614961862564087,2.979363918304444,0.8523010611534119,1.0,0.9929835200309752,0.7894737124443054,1.0,1.9369914531707764,0.0,0.0,2.6530137062072754,0.0,0.0,0.2890360653400421,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.1310232132673263,-6.483360767364502
NJLVCPIRKMABFD-UHFFFAOYSA-N,NJLVCPIRKMABFD,COCCC(=O)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch4,-6.17201042175293,0.301147848367691,1.8475812673568728,1.2344906330108645,2.143593072891236,0.8477132320404053,1.0,1.0,0.8235294222831726,0.0,2.3226428031921387,0.0,0.0,3.085954189300537,0.5949140191078186,0.0,0.6254385709762573,0.0,0.0,12.0,28.0,2.0,2.0,0.0,0.1309966742992401,-6.17201042175293
NJNZADWOKUQMNU-UHFFFAOYSA-N,NJNZADWOKUQMNU,CCCC(=O)NCc1nc2ccccc2n1C,geom_drugs,True,batch4,-6.026724338531494,0.3109276592731476,2.8037431240081787,4.233669757843018,2.671011447906494,0.8017777800559998,1.0,0.8973469734191895,0.7058823704719543,2.0,1.994096040725708,0.0,0.0,6.556925296783447,0.1051337346434593,0.0,0.3414941728115082,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1202539652585983,-6.026724338531494
NJWFKXMAIJGTGY-UHFFFAOYSA-N,NJWFKXMAIJGTGY,CCn1c(NC2CCCCC2)nc2ccccc21,geom_drugs,True,batch4,-5.02998685836792,0.2958748340606689,3.551119327545166,4.647465705871582,2.017854690551758,0.871455192565918,1.0,0.927359104156494,0.6111111044883728,1.0,1.6832759380340576,0.0,0.0377379655838012,4.294692516326904,0.3187434375286102,0.0509199351072311,0.3923145532608032,0.0,0.0,8.0,21.0,3.0,0.0,0.0,0.0925937891006469,-5.02998685836792
NKBJVZAGZOPIPL-UHFFFAOYSA-N,NKBJVZAGZOPIPL,CCCc1nc2sc3c(c2c(=O)n1N)CCC3,geom_drugs,True,batch4,-7.4595184326171875,0.3190429210662842,1.268734335899353,2.664040327072144,3.204892635345459,0.7908243536949158,1.0,0.94516521692276,0.8823529481887817,2.0,1.8080769777297971,0.0,0.0,3.675973415374756,0.2552196681499481,0.0,1.0,0.0,0.0,6.0,16.0,4.0,1.0,0.0151666663587093,0.235379472374916,-7.4595184326171875
NKPYWMAFATXQRN-UHFFFAOYSA-N,NKPYWMAFATXQRN,CCC(C)(O)c1[nH]c2ccc(C(F)(F)F)cc2c1C,geom_drugs,True,batch4,-6.562474250793457,0.2908963561058044,1.804896593093872,3.30469822883606,2.5932130813598637,0.8517276048660278,1.0,1.0,0.7894737124443054,1.0,1.850562334060669,0.0,0.0043940506875514,1.2585797309875488,0.84212726354599,0.0112743433564901,0.7920310497283936,0.0,0.0,7.0,19.0,1.0,1.0,0.0,0.2080075144767761,-6.562474250793457
NKSLAYNUDADNIW-UHFFFAOYSA-N,NKSLAYNUDADNIW,O=c1ccc2cc3c([nH]c4ccc(Br)cc43)oc-2c1O,geom_drugs,True,batch4,-6.583005428314209,0.3054132163524627,2.6370229721069336,3.917483568191528,2.2128446102142334,0.8242580890655518,1.0,0.8154478669166565,0.699999988079071,1.0,1.727689266204834,0.0,0.0,1.1900616884231567,0.9893956780433656,0.0,0.4707186818122864,1.0,0.575889527797699,7.0,12.0,4.0,2.0,0.103833332657814,0.1335548311471939,-6.583005428314209
NKTDKJLLLKKRMI-UHFFFAOYSA-N,NKTDKJLLLKKRMI,CC1CCN(C(=S)NC(=O)C2CCCCC2)CC1,geom_drugs,True,batch4,-5.81982421875,0.2645407021045685,3.4854650497436523,4.2527570724487305,1.4685384035110474,0.9434552192687988,1.0,0.9014156460762024,0.6111111044883728,0.0,2.214958906173706,0.0,0.0,5.258389949798584,0.2937674224376678,0.0,0.7226542234420776,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.1886493116617202,-5.81982421875
NLHOBRNFNZYJNI-UHFFFAOYSA-N,NLHOBRNFNZYJNI,COC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2,geom_drugs,True,batch4,-6.085505485534668,0.2931510806083679,3.634252548217773,2.478989839553833,1.906907558441162,0.8579497933387756,1.0,0.7457547783851624,0.6000000238418579,1.0,1.896767497062683,0.0,0.01680195517838,2.025716781616211,0.0562297962605953,0.0474358275532722,0.5024301409721375,0.0,0.0,2.0,14.0,3.0,2.0,0.0,0.1709860265254974,-6.085505485534668
NLIZZHPFSIROKI-UHFFFAOYSA-N,NLIZZHPFSIROKI,O=C(NC(=S)N1CCc2ccccc21)c1ccccc1Br,geom_drugs,True,batch4,-4.304307460784912,0.2592821419239044,3.346439838409424,3.698382377624512,1.5128188133239746,0.9716989398002625,1.0,0.7968460321426392,0.5714285969734192,0.0,2.363876819610596,0.0,0.0,3.4249563217163086,0.4074273109436035,0.0,0.5287888050079346,0.0,0.0,4.0,13.0,3.0,1.0,0.0,0.1213007271289825,-4.304307460784912
NLPPRZFTFSBKLY-UHFFFAOYSA-N,NLPPRZFTFSBKLY,CCN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch4,-6.084963321685791,0.2918745577335357,0.152887761592865,1.7851628065109253,3.382714033126831,0.8652616739273071,1.0,1.0,0.9473684430122375,0.0,2.355095148086548,0.0,0.0,1.254973530769348,0.6985172629356384,0.0,1.0,0.0,0.0,6.0,25.0,3.0,0.0,0.0,0.5115894675254822,-6.084963321685791
NLTGZYXSRUOCDQ-UHFFFAOYSA-N,NLTGZYXSRUOCDQ,Cc1cccc2c1NC(=O)C2(O)N1CCCC(C)C1,geom_drugs,True,batch4,-5.620040893554688,0.2487761527299881,3.9589028358459473,3.9062769412994394,0.940403163433075,0.8917276263237,0.9943947792053224,0.8454599976539612,0.5789473652839661,3.0,1.9168846607208248,0.0,0.0,5.531003952026367,0.129336342215538,0.0,0.6856371164321899,0.0,0.0,12.0,16.0,2.0,1.0,0.0,0.108795665204525,-5.620040893554688
NLVYETCQEBKMAZ-UHFFFAOYSA-N,NLVYETCQEBKMAZ,CC(CC(=O)Nc1nccs1)c1ccccc1,geom_drugs,True,batch4,-5.795829772949219,0.3208652436733246,3.0896482467651367,4.047491550445557,1.740646481513977,0.8018637895584106,1.0,1.0,0.7058823704719543,1.0,1.8885117769241333,0.0,0.0,4.647144317626953,0.3113285601139068,0.0,0.5116565227508545,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1290833055973053,-5.795829772949219
NMEUISSPDVDMBJ-UHFFFAOYSA-N,NMEUISSPDVDMBJ,O=C(NC1CC1)c1cc2c(s1)-c1ccccc1OC2,geom_drugs,True,batch4,-6.19488525390625,0.2950986623764038,1.8002433776855469,1.988080620765686,3.37561583518982,0.8408601880073547,1.0,1.0,0.7368420958518982,1.0,1.8119138479232788,0.0,0.0,3.844945907592773,0.6075184941291809,0.0,0.4333648085594177,0.0,0.0,4.0,19.0,1.0,2.0,0.0,0.2696920335292816,-6.19488525390625
NMFGNYAOXZIRFE-UHFFFAOYSA-N,NMFGNYAOXZIRFE,O=C1NC(c2cccs2)Nc2sc3c(c21)CCCC3,geom_drugs,True,batch4,-6.843729019165039,0.2906692028045654,0.8342610597610474,1.327822208404541,2.7532849311828613,0.8677275776863098,1.0,1.0,0.8947368264198303,0.0,2.296645402908325,0.0,0.0,0.8213850855827332,0.8850969076156616,0.0,1.0,1.0,0.6358534693717957,5.0,20.0,3.0,2.0,0.0,0.1662751883268356,-6.843729019165039
NMLKZRZJMBRISB-UHFFFAOYSA-N,NMLKZRZJMBRISB,CC1(C)N([O-])C2=C(c3ccccc3C2=O)[N+](=O)C1(C)C,geom_drugs,True,batch4,-5.6376118659973145,0.2800766229629516,2.2392897605896,1.5671030282974243,2.4604530334472656,0.8919856548309326,1.0,1.0,0.75,0.0,2.2049331665039062,0.0,0.0,1.933961272239685,0.6412543654441833,0.0,0.7239267230033875,1.0,0.3003541231155395,9.0,23.0,4.0,0.0,0.0460000000894069,0.2534462511539459,-5.6376118659973145
NMSJVSMDGGLYBX-MDZDMXLPSA-N,NMSJVSMDGGLYBX,C/C(=C\c1ccccc1)C(=O)Nc1nccs1,geom_drugs,True,batch4,-6.0871758460998535,0.329313576221466,3.717727661132813,3.273594856262207,0.5076181292533875,0.7810465693473816,0.9711086750030518,0.9711086750030518,0.5882353186607361,1.0,1.873008370399475,0.0,0.0,4.687784194946289,0.4207474887371063,0.0,0.706354022026062,0.0,0.0,4.0,19.0,0.0,0.0,0.0,0.17421256005764,-6.0871758460998535
NMTYYPKUZCOLFB-UHFFFAOYSA-N,NMTYYPKUZCOLFB,N#CC(C(=O)Nc1ccccc1)=C1CCCCC1,geom_drugs,True,batch4,-5.423276424407959,0.3082815706729889,0.2852137684822082,1.5723150968551636,3.319710254669189,0.8355555534362793,1.0,1.0,1.0,0.0,2.17195987701416,0.0,0.0,1.258453607559204,0.7429547309875488,0.0,1.0,0.0,0.0,4.0,24.0,3.0,1.0,0.0,0.3154799342155456,-5.423276424407959
NMUKGJWVGZKRSV-VIZOYTHASA-N,NMUKGJWVGZKRSV,C/C(=N\Nc1ncc(Cl)cc1Cl)c1cccs1,geom_drugs,True,batch4,-5.785302639007568,0.3280176520347595,1.034470796585083,1.4201723337173462,2.9697067737579346,0.8058207631111145,1.0,1.0,0.9411764740943908,0.0,2.442429304122925,0.0,0.0,2.8457353115081787,0.3655084371566772,0.0,0.1776245981454849,0.0,0.0,4.0,18.0,3.0,0.0,0.0,0.2443702220916748,-5.785302639007568
NNECCLGABCVYLY-UHFFFAOYSA-N,NNECCLGABCVYLY,O=C1Nc2ccccc2N(O)N1c1ccc(Cl)cc1,geom_drugs,True,batch4,-7.985198974609375,0.3440909385681152,0.7082757949829102,1.3407881259918213,3.0691323280334477,0.805476725101471,1.0,1.0,0.8947368264198303,0.0,2.159371852874756,0.0,0.035172302275896,2.285531044006348,0.1876500993967056,0.0433506742119789,0.6757134795188904,1.0,0.7062047123908997,5.0,16.0,5.0,1.0,0.0,0.1855493336915969,-7.985198974609375
NNERQESYPIHJCJ-UHFFFAOYSA-N,NNERQESYPIHJCJ,CC1(C)C2CC=C(CN3CCC(O)CC3)C1C2,geom_drugs,True,batch4,-6.532846927642822,0.3340671062469482,1.9319655895233157,1.3985300064086914,2.255845308303833,0.8888028860092163,1.0,1.0,0.8235294222831726,0.0,2.392768859863281,0.0,0.117176167666912,3.325079679489136,0.4974693953990936,0.1176353693008422,0.534260630607605,0.0,0.0,10.0,31.0,1.0,2.0,0.0,0.1310724467039108,-6.532846927642822
NNESIWUNPNCERG-UHFFFAOYSA-N,NNESIWUNPNCERG,FC(F)(F)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1,geom_drugs,True,batch4,-6.217630863189697,0.2489660382270813,2.9881832599639893,4.041705131530762,2.194534540176392,0.9401290416717528,1.0,0.9455856084823608,0.6086956262588501,2.0,2.0583181381225586,0.0,0.0081594912335276,1.9639651775360107,0.6597172021865845,0.0119547331705689,0.5506788492202759,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1823858618736267,-6.217630863189697
NNEZNNTWTRUGQP-UHFFFAOYSA-N,NNEZNNTWTRUGQP,Cc1ccc(CC(=O)Nc2cccc(C)n2)cc1,geom_drugs,True,batch4,-5.295628070831299,0.299886554479599,1.8338552713394165,3.0962114334106445,2.5264382362365723,0.832946240901947,1.0,0.9711086750030518,0.7222222089767456,1.0,2.079172849655152,0.0,0.0,3.483859777450561,0.3633118271827698,0.0,0.8215181827545166,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1461674720048904,-5.295628070831299
NNWACTABQWBOBT-UHFFFAOYSA-N,NNWACTABQWBOBT,CC1(C)CC(=O)c2c(-c3cccnc3)n[nH]c2C1,geom_drugs,True,batch4,-6.60273027420044,0.3174456655979156,2.5825490951538086,3.8929409980773926,2.1795523166656494,0.806623637676239,1.0,1.0,0.7777777910232544,1.0,1.928843975067139,0.0,0.0,4.429738998413086,0.0710667595267295,0.0,0.2193617820739746,0.0,0.0,9.0,21.0,3.0,0.0,0.0,0.1959609389305114,-6.60273027420044
NNXXNQBMJZSBPH-UHFFFAOYSA-N,NNXXNQBMJZSBPH,O=S(=O)(c1ccc(Br)cc1)N1CCCc2ccccc21,geom_drugs,True,batch4,-4.0440826416015625,0.2364143580198288,4.399471759796143,3.899527788162232,0.4048154056072235,0.9356558918952942,0.8802295923233032,0.6752660274505615,0.5,0.0,2.307579278945923,0.0,0.0,5.173592567443848,0.1825707554817199,0.0,0.6972658634185791,0.0,0.0,4.0,12.0,2.0,0.0,0.0,0.1517869979143142,-4.0440826416015625
NOLPTONUAGEQJO-UHFFFAOYSA-N,NOLPTONUAGEQJO,COC(=O)c1c(Cc2ccccc2Cl)c[nH]c1C,geom_drugs,True,batch4,-5.973659992218018,0.3077716827392578,2.403891086578369,2.053322553634644,2.224474668502808,0.840086042881012,1.0,1.0,0.8333333134651184,1.0,1.9116792678833008,0.0,0.027144955471158,4.6661529541015625,0.5570704936981201,0.0464600324630737,0.5161921977996826,0.0,0.0,3.0,20.0,2.0,2.0,0.0,0.1668583750724792,-5.973659992218018
NOLZITWPQGGOSA-UHFFFAOYSA-N,NOLZITWPQGGOSA,O=C(Cc1c(Cl)cccc1Cl)Nc1cccnc1,geom_drugs,True,batch4,-6.609135627746582,0.3066157102584839,1.8305364847183228,3.1102240085601807,2.2998266220092773,0.8224229216575623,1.0,1.0,0.7777777910232544,1.0,2.0937540531158447,0.0,0.0,3.41020941734314,0.3987096846103668,0.0,0.9026437401771544,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1876127123832702,-6.609135627746582
NOMFGVQIYPJHNJ-UHFFFAOYSA-N,NOMFGVQIYPJHNJ,O=C(Nc1ccncc1)C1CC1c1ccccc1,geom_drugs,True,batch4,-4.531252861022949,0.2978565692901611,3.247067213058472,2.518639087677002,2.0449538230896,0.807684600353241,0.92465478181839,0.7198113203048706,0.6111111044883728,1.0,1.9864749908447263,0.0,0.0,2.5639278888702397,0.6685571670532227,0.0,0.6207249164581299,1.0,0.4867292046546936,5.0,13.0,3.0,1.0,0.0,0.1555652469396591,-4.531252861022949
NONFPBVMZAQGDJ-UHFFFAOYSA-N,NONFPBVMZAQGDJ,COC(=O)C1=C(Nc2cc(Cl)cc(Cl)c2)CSC1,geom_drugs,True,batch4,-4.7729363441467285,0.2428866475820541,4.051757335662842,3.607588529586792,1.8311344385147093,0.8567168712615967,0.782958447933197,0.6955193281173706,0.5,0.0,2.4471144676208496,0.0,0.0020208626519888,6.748233318328857,0.3722907900810241,0.0470407679677009,0.4621402025222778,0.0,0.0,2.0,11.0,1.0,2.0,0.0,0.1637116521596908,-4.7729363441467285
NOOJZWMVYKXTHJ-UHFFFAOYSA-N,NOOJZWMVYKXTHJ,COC(=O)Nc1csc2c1NC(=O)CCCC2,geom_drugs,True,batch4,-5.226831912994385,0.2664584219455719,4.531881332397461,4.7295660972595215,1.4736231565475464,0.7765448093414307,0.67183917760849,0.47258260846138,0.4705882370471954,1.0,1.8555675745010376,0.0,0.0187694747000932,2.307692289352417,0.0330645740032196,0.0458067879080772,0.7332509160041809,0.0,0.0,3.0,9.0,3.0,2.0,0.0742999985814094,0.1315470486879348,-5.226831912994385
NOOPXDGQDXMTEO-UHFFFAOYSA-N,NOOPXDGQDXMTEO,Cc1ccc2nc(NC(=O)C3CC3C)sc2c1,geom_drugs,True,batch4,-5.8803300857543945,0.3269092440605163,1.233423113822937,2.959400415420532,2.578111410140991,0.7936630845069885,1.0,0.8413913249969482,0.8235294222831726,1.0,1.904083013534546,0.0,0.0,3.999076843261719,0.4107626676559448,0.0,0.2899693846702575,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.1765140891075134,-5.8803300857543945
NPDWSOFXZHOTRV-UHFFFAOYSA-N,NPDWSOFXZHOTRV,CC1CN(C(=S)Nc2ccc(F)cc2F)CC(C)O1,geom_drugs,True,batch4,-6.284139633178711,0.2840486764907837,1.9213662147521973,3.470297336578369,2.318881034851074,0.8822652101516724,1.0,0.9208582043647766,0.7368420958518982,0.0,2.3156521320343018,0.0,0.0,3.700339794158936,0.2915171682834625,0.0,0.7891915440559387,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.150138184428215,-6.284139633178711
NPGUYIWHZCFXDH-UHFFFAOYSA-N,NPGUYIWHZCFXDH,Cc1sc2nc(CN3CCCCC3)nc(Cl)c2c1C,geom_drugs,True,batch4,-4.381870746612549,0.295673131942749,3.737098455429077,4.955359935760498,2.440491199493408,0.9327885508537292,1.0,0.8276538848876953,0.5263158082962036,0.0,2.35578989982605,0.0,0.0635654404759407,3.5678505897521973,0.0,0.1315051019191742,0.3465679883956909,0.0,0.0,4.0,19.0,3.0,0.0,0.0,0.1194956079125404,-4.381870746612549
NPNLOCUVZQPZPT-UHFFFAOYSA-N,NPNLOCUVZQPZPT,Nc1ncc(-c2ccccc2)n1CC1CCCO1,geom_drugs,True,batch4,-5.144997596740723,0.3368984460830688,0.9566057324409484,1.178796648979187,2.7309134006500244,0.8223369121551514,1.0,1.0,1.0,0.0,2.1644399166107178,0.0,0.0449468232691288,2.856361150741577,0.0,0.046293519437313,0.0308476109057664,1.0,0.3419982492923736,18.0,26.0,4.0,1.0,0.0,0.3447133600711822,-5.144997596740723
NPRSRVUZIOZFBF-UHFFFAOYSA-O,NPRSRVUZIOZFBF,COc1cccc(NC(=O)c2ccc[n+](C)c2)c1,geom_drugs,True,batch4,-5.916948318481445,0.322942852973938,0.8134356141090393,2.392621755599976,2.8277509212493896,0.8130465745925903,1.0,1.0,0.8333333134651184,0.0,2.304358959197998,0.0,0.0,1.6211860179901123,0.3875903189182281,0.0,0.740315854549408,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1745074093341827,-5.916948318481445
NQDJXKOVJZTUJA-UHFFFAOYSA-N,NQDJXKOVJZTUJA,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,geom_drugs,True,batch4,-4.569265842437744,0.2514245212078094,4.097314834594727,4.055159568786621,1.0399370193481443,0.8547096848487854,0.8564800024032593,0.6460495591163635,0.5,1.0,1.8594655990600584,0.0,0.0,5.790979862213135,0.1598942577838897,0.0,0.7448106408119202,0.0,0.0,5.0,10.0,3.0,2.0,0.0,0.2304811477661132,-4.569265842437744
NQFIMEZPUWWZCY-UHFFFAOYSA-N,NQFIMEZPUWWZCY,N#Cc1c(-c2ccccc2)cc(C2CC2)nc1N,geom_drugs,True,batch4,-4.616861343383789,0.2721377909183502,4.650397777557373,4.649956226348877,0.585541307926178,0.8026093244552612,0.807250440120697,0.7457547783851624,0.5,1.0,1.7462626695632937,0.0,0.0,6.1278815269470215,0.3047595620155334,0.0,0.4966600835323334,0.0,0.0,0.0,13.0,1.0,1.0,0.0149999996647238,0.1287601888179779,-4.616861343383789
NQFWIIVFZUCWFL-UHFFFAOYSA-N,NQFWIIVFZUCWFL,Oc1c(C2=NCCNC(C(F)(F)F)=C2)ccc2ccccc12,geom_drugs,True,batch4,-6.082046985626221,0.2763012051582336,2.1323940753936768,1.5972540378570557,2.1785101890563965,0.9060071706771852,1.0,1.0,0.6818181872367859,0.0,2.2690446376800537,0.0,0.0029723700135946,5.32843828201294,0.6291068196296692,0.0092250443994998,0.6206827759742737,1.0,0.9019070267677308,7.0,20.0,2.0,2.0,0.0,0.1174622327089309,-6.082046985626221
NQGOLXWPOMFDOL-UHFFFAOYSA-N,NQGOLXWPOMFDOL,Cn1sc(NC(=O)c2ccccc2Cl)nc1=O,geom_drugs,True,batch4,-5.466058254241943,0.3341474533081054,3.5228097438812256,4.070085525512695,1.2671290636062622,0.7495340704917908,0.8564462065696716,0.4466391503810882,0.6470588445663452,1.0,2.0805397033691406,0.0,0.0185621008276939,2.3560924530029297,0.0,0.0443589352071285,1.0,0.0,0.0,2.0,8.0,5.0,0.0,0.066500000655651,0.1243328005075454,-5.466058254241943
NQLUCFFZHYMBHT-UHFFFAOYSA-N,NQLUCFFZHYMBHT,O=C(NC1CCCCNC1=O)c1ccccc1,geom_drugs,True,batch4,-6.439477920532227,0.3327302932739258,0.4579575061798095,2.132662296295166,3.169982671737671,0.7859784960746765,1.0,1.0,1.0,1.0,1.9890077114105225,0.0,0.0,2.9975953102111816,0.6081719994544983,0.0,1.0,0.0,0.0,4.0,22.0,4.0,2.0,0.0,0.1473940163850784,-6.439477920532227
NRCADYLQJIGKKV-UHFFFAOYSA-N,NRCADYLQJIGKKV,Cc1ccc(C#CC[N+]2(CC#Cc3ccc(C)cc3)CCCCC2)cc1,geom_drugs,True,batch4,-4.9139909744262695,0.2500084936618805,4.193120956420898,4.6524434089660645,1.98923659324646,1.2730896472930908,1.0,1.0,0.5384615659713745,0.0,2.242615938186645,0.0,0.0,6.670457363128662,0.1943949908018112,0.0,0.3685296177864074,0.0,0.0,6.0,24.0,1.0,0.0,0.0,0.1420998126268386,-4.9139909744262695
NROPKIPQDBNFSR-UHFFFAOYSA-N,NROPKIPQDBNFSR,O=S(=O)(NCc1ccccc1Br)c1cccs1,geom_drugs,True,batch4,-4.948892593383789,0.3159566223621368,1.7868160009384155,2.97715163230896,2.863442659378052,0.8234265446662903,1.0,0.6719930768013,0.7058823704719543,0.0,2.4572629928588867,0.0,0.0,1.4063800573349,0.6271969676017761,0.0,1.0,0.0,0.0,4.0,13.0,3.0,0.0,0.0,0.2940468788146972,-4.948892593383789
NRQUAVYOAZGFFD-JJPRUIFNSA-N,NRQUAVYOAZGFFD,Clc1cccc(Cl)c1/C=N/Nc1c(Cl)cncc1Cl,geom_drugs,True,batch4,-5.83213996887207,0.2818716764450073,2.0639028549194336,3.343663454055786,2.537517786026001,0.8874838948249817,1.0,1.0,0.7368420958518982,0.0,2.1528329849243164,0.0,0.0,5.250165939331055,0.0,0.0,0.3810517787933349,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1605930477380752,-5.83213996887207
NRRMJTJKHPTFKN-UHFFFAOYSA-N,NRRMJTJKHPTFKN,Cc1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,geom_drugs,True,batch4,-4.444806098937988,0.2294018715620041,4.566125869750977,5.758336067199707,2.309615135192871,0.925275981426239,0.8414044380187988,0.6979365348815918,0.449999988079071,0.0,2.461148500442505,0.0,0.0,4.738549709320068,0.3733376264572143,0.0,0.8990092277526855,0.0,0.0,5.0,13.0,1.0,0.0,0.0,0.1341432183980941,-4.444806098937988
NRTWFHFDOAYOEX-UHFFFAOYSA-N,NRTWFHFDOAYOEX,CC(C)(C)CC(=O)NC(=S)N1CCCCCC1,geom_drugs,True,batch4,-4.5496015548706055,0.2601323127746582,3.595606565475464,4.848644256591797,2.58535385131836,0.921433687210083,1.0,0.8017104268074036,0.5882353186607361,1.0,1.981226682662964,0.0,0.0,3.638520002365112,0.0,0.0,0.4318273365497589,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.1929311901330948,-4.5496015548706055
NSAASZRPEXQECI-UHFFFAOYSA-N,NSAASZRPEXQECI,COC(=O)c1c(F)c(F)c(NCCO)c(F)c1F,geom_drugs,True,batch4,-6.503488063812256,0.3886054158210754,0.3047654926776886,1.7613577842712402,3.2129790782928467,0.729691743850708,1.0,1.0,1.0,1.0,1.6768474578857422,0.0,0.0243984684348106,1.5743507146835327,0.8326942920684814,0.0472382679581642,1.0,1.0,0.3452088534832001,8.0,18.0,4.0,3.0,0.0,0.1975359767675399,-6.503488063812256
NSBMONADDBJQIW-UHFFFAOYSA-N,NSBMONADDBJQIW,OC1CCN(Cc2ccc3ccccc3c2)CC1,geom_drugs,True,batch4,-7.029257774353027,0.319084882736206,1.2600370645523071,2.8180160522460938,2.890180349349976,0.8533906936645508,1.0,1.0,0.8333333134651184,0.0,2.329566240310669,0.0,0.0468235090374946,4.4792022705078125,0.0,0.1409806013107299,0.2065815031528473,0.0,0.0,3.0,26.0,1.0,0.0,0.0,0.1410114616155624,-7.029257774353027
NSIGQRNDNSMTFY-UHFFFAOYSA-N,NSIGQRNDNSMTFY,O=c1c(Cl)c(NC2CC2)cnn1-c1ccccc1,geom_drugs,True,batch4,-6.0443315505981445,0.326145738363266,1.188623547554016,1.2007200717926023,2.6970670223236084,0.8084588050842285,1.0,0.9808375239372252,0.8333333134651184,0.0,2.375286340713501,0.0,0.0,1.799028992652893,0.4188320934772491,0.0,0.7048941254615784,0.0,0.0,2.0,16.0,4.0,1.0,0.0,0.1652141660451889,-6.0443315505981445
NSTFNUWWMSNXQS-PKNBQFBNSA-N,NSTFNUWWMSNXQS,N#C/C(=C\c1ccc[nH]1)C(=O)N1CCCCC1,geom_drugs,True,batch4,-7.43638277053833,0.3444721400737762,0.2919946014881134,1.6983879804611206,3.35339879989624,0.7837132811546326,1.0,1.0,0.8823529481887817,0.0,2.1344120502471924,0.0,0.0,1.7385966777801514,0.3835880160331726,0.0,0.6766920685768127,0.0,0.0,7.0,21.0,4.0,2.0,0.0,0.3156722784042358,-7.43638277053833
NSZQYMXCSZUAMC-UHFFFAOYSA-N,NSZQYMXCSZUAMC,CN1CCN(S(=O)C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch4,-5.740440845489502,0.3167794048786163,1.061174750328064,2.623619079589844,2.784783124923706,0.972014307975769,1.0,1.0,1.0,0.0,2.182904005050659,0.0,0.1278789490461349,2.691845178604126,0.7873196601867676,0.1364065110683441,1.0,0.0,0.0,7.0,33.0,3.0,1.0,0.0,0.1441747099161148,-5.740440845489502
NTEXIBSAXOYORQ-UHFFFAOYSA-N,NTEXIBSAXOYORQ,Cc1ccnc(NCc2cc(C)ccc2O)c1,geom_drugs,True,batch4,-5.795047760009766,0.3934752643108368,1.2176430225372314,1.333077073097229,2.897666454315185,0.789591372013092,1.0,1.0,0.8235294222831726,1.0,1.9157631397247317,0.0,0.1411096900701522,2.397768020629883,0.6950938701629639,0.1657418459653854,0.2799292802810669,1.0,0.4621540307998657,5.0,19.0,3.0,1.0,0.0,0.1660788208246231,-5.795047760009766
NTMUMEOLGHKQTE-UHFFFAOYSA-N,NTMUMEOLGHKQTE,Cc1cc(C)c2c(NC(=O)C3CC3)nn(C)c2n1,geom_drugs,True,batch4,-4.567729473114014,0.3093454539775848,3.932104349136353,4.423928260803223,1.3165675401687622,0.8183225989341736,1.0,0.7716982960700989,0.6666666865348816,1.0,2.081646203994751,0.0,0.0,6.222162246704102,0.3456062972545624,0.0,0.2521551251411438,0.0,0.0,7.0,13.0,4.0,1.0,0.0,0.2687810957431793,-4.567729473114014
NTRUUEGSGXDSEC-UHFFFAOYSA-N,NTRUUEGSGXDSEC,O=C(NC1CC1)c1ccc(-c2ccccc2)cc1,geom_drugs,True,batch4,-5.644037246704102,0.3066534698009491,1.0888739824295044,2.8181920051574707,2.695474863052368,0.8223655819892883,1.0,1.0,0.8333333134651184,1.0,1.976699948310852,0.0,0.0,4.200214862823486,0.3695524632930755,0.0,0.7978326082229614,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1200668439269065,-5.644037246704102
NTSUVELTZREXFU-UHFFFAOYSA-N,NTSUVELTZREXFU,CCNC(=O)N1C(=O)C2(OCCO2)c2ccccc21,geom_drugs,True,batch4,-3.557480573654175,0.2798589766025543,4.807740688323975,4.719229221343994,0.8549691438674927,0.8135914206504822,0.8030747771263123,0.598231315612793,0.4736842215061188,0.0,2.5309596061706543,0.0,0.0144960340112447,4.516599655151367,0.2737756371498108,0.044718213379383,0.6008706092834473,0.0,0.0,3.0,12.0,3.0,2.0,0.0655833333730697,0.1380781382322311,-3.557480573654175
NTTYRHXFPFTUBX-UHFFFAOYSA-N,NTTYRHXFPFTUBX,COc1ccc(NC(=O)c2cccs2)cc1O,geom_drugs,True,batch4,-5.905682563781738,0.358738362789154,1.7955495119094849,3.180527687072754,2.987461566925049,0.7531756162643433,1.0,0.9670400023460388,0.8235294222831726,1.0,1.6967862844467163,0.0,0.0,5.986451148986816,0.0,0.0,0.8717097043991089,0.0,0.0,0.0,17.0,2.0,1.0,0.0,0.1351808905601501,-5.905682563781738
NTUPXCFLOOSZKT-UHFFFAOYSA-N,NTUPXCFLOOSZKT,Cc1ccc2c(c1)NC(=O)C(N1CCOCC1)(C(F)(F)F)O2,geom_drugs,True,batch4,-5.558591842651367,0.2638323307037353,3.747948884963989,2.7835655212402344,1.260184407234192,0.920802891254425,1.0,0.8714034557342529,0.5454545617103577,1.0,1.7884933948516846,0.0,0.0078176949173212,4.72524356842041,0.499682754278183,0.0139849511906504,0.1648296266794204,0.0,0.0,8.0,17.0,3.0,3.0,0.0,0.1999810338020324,-5.558591842651367
NTVKOBZDEJQFON-UHFFFAOYSA-N,NTVKOBZDEJQFON,CC1CCN(C(=S)c2cn(Cc3ccc(F)cc3)c3ccccc23)CC1,geom_drugs,True,batch4,-4.776752471923828,0.2500517964363098,4.534121036529541,4.105312824249268,0.78121417760849,1.2096344232559204,1.0,0.995836079120636,0.4615384638309479,0.0,2.310319662094116,0.0,0.0,1.8692680597305296,0.1375719606876373,0.0,0.3706316649913788,0.0,0.0,4.0,19.0,1.0,2.0,0.0,0.1413858085870742,-4.776752471923828
NUIAYYIPBYCJGE-UHFFFAOYSA-N,NUIAYYIPBYCJGE,CCC1NC(=S)NC(C)=C1C(=O)c1ccccc1,geom_drugs,True,batch4,-6.765407085418701,0.2949191033840179,0.3122215270996094,1.7094987630844116,3.3503262996673584,0.8592401146888733,1.0,1.0,1.0,0.0,2.1748921871185303,0.0,0.0,2.031402349472046,0.2292462736368179,0.0,0.8969439268112183,0.0,0.0,9.0,27.0,3.0,2.0,0.0,0.3257238268852234,-6.765407085418701
NUIYOQQHFRWQOP-UHFFFAOYSA-N,NUIYOQQHFRWQOP,COc1cccc(CNC(=O)c2cccs2)c1,geom_drugs,True,batch4,-5.623266696929932,0.3409998118877411,1.7297992706298828,3.2099180221557617,2.92253851890564,0.7882437109947205,1.0,0.94516521692276,0.7647058963775635,0.0,2.325486421585083,0.0,0.0,2.6403634548187256,0.0,0.0,0.6140716075897217,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1703407615423202,-5.623266696929932
NUTMUOIVECVZDX-UHFFFAOYSA-O,NUTMUOIVECVZDX,O=C(OCC[NH+]1CCCCC1)c1ccccc1Cl,geom_drugs,True,batch4,-6.478647232055664,0.3005402088165283,0.8299816846847534,2.327364683151245,3.109514236450196,0.8858494758605957,1.0,1.0,0.8333333134651184,0.0,2.1896743774414062,0.0,0.0399952866137027,2.716459989547729,0.0,0.0848055928945541,0.9828795194625854,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.1462410688400268,-6.478647232055664
NUUYLSYEZFKFHN-UHFFFAOYSA-N,NUUYLSYEZFKFHN,CCCCCn1c2c(c(=N)c3ccccc31)CCC2,geom_drugs,True,batch4,-4.210848808288574,0.2411342859268188,4.974488258361816,6.048620223999023,2.186612129211426,0.9260215163230896,0.88914954662323,0.8276538848876953,0.4210526347160339,0.0,2.3588345050811768,0.0,1.3226823512013652e-06,9.821855545043944,0.0,0.152519941329956,0.0964959487318992,0.0,0.0,6.0,19.0,1.0,0.0,0.0,0.1519161462783813,-4.210848808288574
NUWDOBHDAOIZDT-UHFFFAOYSA-N,NUWDOBHDAOIZDT,Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1C,geom_drugs,True,batch4,-6.776894092559815,0.2693006992340088,2.6441895961761475,3.97149109840393,2.386885643005371,0.8939928412437439,1.0,1.0,0.6666666865348816,1.0,1.8340260982513428,0.0,0.0,6.709147930145264,0.02636912278831,0.0,0.9274632930755616,0.0,0.0,7.0,22.0,1.0,1.0,0.0,0.1646299958229065,-6.776894092559815
NVMSWIDDCFQLBN-UHFFFAOYSA-N,NVMSWIDDCFQLBN,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N1C(=O)c3ccccc3C21,geom_drugs,True,batch4,-4.5528950691223145,0.1991931498050689,5.360754013061523,4.904855251312256,0.2382219731807708,1.124071717262268,0.7949843406677246,0.6460495591163635,0.3461538553237915,0.0,2.21653413772583,0.0,0.0,5.128348350524902,0.6804502010345459,0.0,1.0,1.0,0.6452763676643372,6.0,12.0,2.0,2.0,0.0,0.236910343170166,-4.5528950691223145
NVOYRZXIBNYOPS-UHFFFAOYSA-N,NVOYRZXIBNYOPS,Cc1cc(C)cc(NC(=S)NC(=O)C2CC2)c1,geom_drugs,True,batch4,-5.149158954620361,0.304130345582962,2.990520477294922,4.053796768188477,3.124760866165161,0.8262365460395813,1.0,0.8973469734191895,0.6470588445663452,1.0,1.9880977869033811,0.0,0.0,7.354135036468506,0.0,0.0,0.0972123965620994,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.2742215692996979,-5.149158954620361
NVTDKDSJNZSVEW-UHFFFAOYSA-N,NVTDKDSJNZSVEW,Cc1ccc(NC(=O)CC2CCCC2)c(Br)c1,geom_drugs,True,batch4,-5.924908638000488,0.2928446829319,0.4608381688594818,1.405536651611328,3.1178314685821533,0.8633118271827698,1.0,1.0,0.8823529481887817,0.0,2.2843146324157715,0.0,0.0,2.043964385986328,0.3135779798030853,0.0,0.4586856663227081,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.1711822599172592,-5.924908638000488
NVVMZNMAMDVIFQ-UHFFFAOYSA-N,NVVMZNMAMDVIFQ,Cc1ccc(CNC(=O)c2cnccn2)cc1,geom_drugs,True,batch4,-5.270387649536133,0.3626076579093933,0.889263927936554,1.231431484222412,2.894459247589112,0.7607741951942444,1.0,1.0,0.8823529481887817,0.0,2.298433542251587,0.0,0.0,2.0391674041748047,0.4356459081172943,0.0,0.8331125974655151,0.0,0.0,8.0,19.0,3.0,1.0,0.0,0.1217272207140922,-5.270387649536133
NVZRNXMUDSPFSE-UHFFFAOYSA-N,NVZRNXMUDSPFSE,O=C(Nc1ccc(Cl)cc1Cl)NC1CCCC1,geom_drugs,True,batch4,-5.950011253356934,0.319988489151001,0.2862260043621063,1.6093639135360718,3.410691499710083,0.8257490992546082,1.0,1.0,1.0,0.0,2.3457725048065186,0.0,0.0123186167329549,0.96483051776886,0.8371900916099548,0.042953036725521,1.0,1.0,0.5268431305885315,9.0,22.0,3.0,2.0,0.0,0.155059814453125,-5.950011253356934
NWZQCFJWPZRDRH-UHFFFAOYSA-N,NWZQCFJWPZRDRH,N#Cc1c2c(c[nH]c1=O)CCN2Cc1ccccc1,geom_drugs,True,batch4,-4.867456912994385,0.299125075340271,3.960498809814453,3.87777590751648,0.9855873584747314,0.8235125541687012,0.9328991174697876,0.8714034557342529,0.5263158082962036,0.0,2.3747262954711914,0.0,0.0,5.150984764099121,0.654139518737793,0.0,0.8859137892723083,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.1783646792173385,-4.867456912994385
NXAKZBFAGBEIJO-UHFFFAOYSA-N,NXAKZBFAGBEIJO,CC1CN(C(=S)Nc2ccc(Cl)cc2)CC(C)O1,geom_drugs,True,batch4,-5.1439409255981445,0.2628850936889648,3.3373703956604004,4.023354530334473,1.4841502904891968,0.900616466999054,0.9441593289375304,0.7076653242111206,0.6111111044883728,0.0,2.3341715335845947,0.0,0.0,4.456101417541504,0.255519688129425,0.0,0.7767394185066223,0.0,0.0,5.0,12.0,2.0,2.0,0.0,0.1741270422935485,-5.1439409255981445
NXIGRSUCNGBXTK-UHFFFAOYSA-N,NXIGRSUCNGBXTK,COc1cc(O)sc1C=Nc1ccc(Cl)cc1,geom_drugs,True,batch4,-5.106029510498047,0.3342731297016144,2.529903650283813,3.669713497161865,2.2884738445281982,0.7839713096618652,1.0,0.7457547783851624,0.7058823704719543,1.0,1.727908968925476,0.0,0.0,2.141559362411499,0.9734637141227722,0.0,0.5417271256446838,1.0,0.8498886227607727,6.0,14.0,3.0,2.0,0.0,0.1543305516242981,-5.106029510498047
NXNXAPTTZSRDRK-UHFFFAOYSA-N,NXNXAPTTZSRDRK,Cc1cc(C(=O)NCC(C)C)c2ccccc2n1,geom_drugs,True,batch4,-4.514716625213623,0.2874120771884918,3.818761110305786,3.1798300743103027,1.8376224040985107,0.8545089364051819,1.0,0.8754721879959106,0.5555555820465088,1.0,2.0660786628723145,0.0,0.0,1.9291821718215945,0.6694231033325195,0.0,0.4114341139793396,1.0,0.5096549987792969,8.0,19.0,2.0,1.0,0.0,0.1392373144626617,-4.514716625213623
NXXFWEZVAMWKPE-UHFFFAOYSA-N,NXXFWEZVAMWKPE,N=c1c2c3c(sc2nc2n1CCCCC2)CCCCC3,geom_drugs,True,batch4,-5.845470905303955,0.2525544166564941,4.357031345367432,3.5475497245788574,1.1494519710540771,0.9529462456703186,1.0,0.9232904314994812,0.550000011920929,1.0,1.976334929466248,0.0,0.0,5.103527545928955,0.51239013671875,0.0,0.2635028660297394,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.2186325788497924,-5.845470905303955
NYFISKWSOTYSIX-BUHFOSPRSA-N,NYFISKWSOTYSIX,N#C/C(C(=O)c1ccccc1)=C1/CCCCCN1,geom_drugs,True,batch4,-6.346632480621338,0.3075495064258575,1.0628081560134888,2.6821579933166504,2.842740774154663,0.8367598652839661,1.0,1.0,0.8888888955116272,0.0,2.19606351852417,0.0,0.0,2.588557004928589,0.0,0.0,0.7440463304519653,0.0,0.0,2.0,22.0,3.0,1.0,0.0,0.2888526022434234,-6.346632480621338
NYMHJCJSIZQLDE-UHFFFAOYSA-N,NYMHJCJSIZQLDE,CC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch4,-5.847959041595459,0.2401579022407531,3.293260097503662,4.276214122772217,2.02776837348938,1.1669963598251345,1.0,1.0,0.5416666865348816,1.0,1.9770139455795288,0.0,0.0,4.743104934692383,0.0,0.0,0.3600080907344818,0.0,0.0,9.0,29.0,2.0,2.0,0.0,0.2569226622581482,-5.847959041595459
NYWSWZRINZFKBP-UHFFFAOYSA-N,NYWSWZRINZFKBP,CCc1ccc(NS(=O)(=O)c2cccs2)cc1,geom_drugs,True,batch4,-5.216474533081055,0.3136774599552154,2.5027687549591064,3.77834153175354,2.2505757808685303,0.8119856715202332,1.0,0.9711086750030518,0.7058823704719543,1.0,1.901652693748474,0.0,0.0,5.072771072387695,0.2895088791847229,0.0,0.5261428952217102,0.0,0.0,4.0,19.0,1.0,0.0,0.0,0.1711828112602234,-5.216474533081055
NZSQNBHONQZHHP-UHFFFAOYSA-N,NZSQNBHONQZHHP,Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccccc2)C3CCC1,geom_drugs,True,batch4,-5.18898344039917,0.2709965407848358,4.85922384262085,3.503425121307373,1.0253850221633911,1.1653907299041748,0.9110243320465088,0.8235852122306824,0.3600000143051147,0.0,2.242358446121216,0.0,0.0957245603203773,2.3197808265686035,0.8464146256446838,0.1161835640668869,1.0,0.0,0.0,8.0,17.0,1.0,2.0,0.0,0.1240415871143341,-5.18898344039917
OAEBUPKUIAXYTN-UHFFFAOYSA-N,OAEBUPKUIAXYTN,Cc1nc2ccccc2c(=O)n1NC(=O)C1CC1,geom_drugs,True,batch4,-6.279577255249023,0.3439859449863434,1.5833390951156616,1.414967656135559,3.164966344833374,0.7843440771102905,1.0,0.9192217588424684,0.8333333134651184,0.0,2.1181464195251465,0.0,0.0,2.168081760406494,0.1147989258170127,0.0,0.747746467590332,0.0,0.0,5.0,17.0,5.0,0.0,0.066500000655651,0.1458901017904281,-6.279577255249023
OAOCNVAUBWHGHZ-UHFFFAOYSA-O,OAOCNVAUBWHGHZ,O=C(C[NH+]1CCCCC1)Nc1cccc(Cl)c1,geom_drugs,True,batch4,-5.622110366821289,0.3447663784027099,0.536813497543335,1.369560956954956,3.335742235183716,0.8432401418685913,1.0,1.0,0.8823529481887817,0.0,2.400124311447144,0.0,0.0912455320358276,2.1665735244750977,0.8428357243537903,0.1191694587469101,1.0,1.0,0.2665445804595947,6.0,19.0,3.0,2.0,0.0,0.1139828935265541,-5.622110366821289
OAODHSFREDSFTR-UHFFFAOYSA-N,OAODHSFREDSFTR,Nc1ccc(SC(F)(F)F)cc1C(=O)c1ccccc1,geom_drugs,True,batch4,-5.914828300476074,0.2902631759643554,3.0509579181671143,4.06492805480957,2.8710319995880127,0.852759838104248,1.0,0.8199369311332703,0.699999988079071,1.0,1.8954237699508667,0.0,0.0042377822101116,0.8076091408729553,0.9123789668083192,0.0177240688353776,1.0,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.2787587642669678,-5.914828300476074
OAXALGRMTBXDGH-UHFFFAOYSA-N,OAXALGRMTBXDGH,Cc1nc(N)nc(Cl)c1Cc1ccc(Cl)cc1,geom_drugs,True,batch4,-6.502564907073975,0.3248812258243561,1.6183429956436155,1.0767927169799805,2.5920515060424805,0.7963870763778687,1.0,1.0,0.9411764740943908,1.0,2.0187716484069824,0.0,0.0,2.976604461669922,0.0,0.0,0.7336147427558899,0.0,0.0,7.0,20.0,3.0,1.0,0.0,0.2294248044490814,-6.502564907073975
OBAKTDCRXXSGHF-UHFFFAOYSA-N,OBAKTDCRXXSGHF,CC(C)c1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,geom_drugs,True,batch4,-5.8124680519104,0.207809641957283,4.4503350257873535,4.840325832366943,1.333176851272583,0.8507240414619446,0.6733574271202087,0.468513935804367,0.5,1.0,1.7403771877288818,0.0,0.0,3.638808012008667,0.3792597353458404,0.0,1.0,0.0,0.0,2.0,7.0,3.0,1.0,0.0734999999403953,0.3710031807422638,-5.8124680519104
OBEXUAPBTUTPDV-UHFFFAOYSA-N,OBEXUAPBTUTPDV,CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1,geom_drugs,True,batch4,-6.651486873626709,0.3318874537944793,1.3544951677322388,2.6922106742858887,2.84067440032959,0.8004587888717651,1.0,1.0,0.7777777910232544,0.0,2.112656116485596,0.0,0.0,6.174826622009277,0.3045769929885864,0.0,0.7094935774803162,0.0,0.0,2.0,22.0,1.0,1.0,0.0,0.2389964312314987,-6.651486873626709
OBJXBGVRIMAFOI-UHFFFAOYSA-N,OBJXBGVRIMAFOI,O=C(OC1CN2CCC1CC2)c1ccc(Cl)cc1,geom_drugs,True,batch4,-6.276854515075684,0.3444699048995971,1.0053184032440186,1.3120101690292358,3.012160539627075,0.842896044254303,1.0,1.0,0.8888888955116272,0.0,2.253163576126098,0.0,0.0901422649621963,3.056450843811035,0.3603728413581848,0.0906078368425369,0.3682723641395569,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.1614943444728851,-6.276854515075684
OBQSKLCHFNSCAJ-UHFFFAOYSA-N,OBQSKLCHFNSCAJ,Cc1cc2n(n1)SC(Nc1ccc(F)c(Cl)c1)N2,geom_drugs,True,batch4,-5.875217914581299,0.3342661261558532,1.8703134059906008,3.3262739181518555,2.565380096435547,0.7972186207771301,1.0,0.7457547783851624,0.7222222089767456,0.0,2.261209011077881,0.0,0.0,2.682215452194214,0.0,0.0,0.744139552116394,0.0,0.0,3.0,14.0,4.0,2.0,0.0,0.1240488514304161,-5.875217914581299
OBSARIGTIAKPKM-UHFFFAOYSA-N,OBSARIGTIAKPKM,Cc1cccc(C)c1NC(=O)c1sc(Cl)nc1C,geom_drugs,True,batch4,-5.178438186645508,0.2783094644546509,3.1496500968933105,4.546139240264893,2.370941638946533,0.8528459072113037,1.0,0.9711086750030518,0.6666666865348816,2.0,1.996140956878662,0.0,0.0,4.411742687225342,0.2497726082801818,0.0,0.4258669018745422,0.0,0.0,8.0,19.0,2.0,0.0,0.0,0.2890374064445495,-5.178438186645508
OBTGYWKIIXKBPO-UHFFFAOYSA-N,OBTGYWKIIXKBPO,CC(C)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCC2,geom_drugs,True,batch4,-4.858919143676758,0.2423438429832458,4.19260311126709,4.536196231842041,1.2749426364898682,0.9797562956809998,0.9369208812713624,0.8195165395736694,0.523809552192688,0.0,2.200864791870117,0.0,0.0,7.470788478851318,0.3371730148792267,0.0,0.7592044472694397,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1541106700897216,-4.858919143676758
OBTIZYMVIHHEFI-UHFFFAOYSA-O,OBTIZYMVIHHEFI,O=C(NCC[NH+]1CCCC1)c1ccccc1Cl,geom_drugs,True,batch4,-6.593297481536865,0.3307161033153534,1.154219627380371,2.706268548965454,2.810053586959839,0.8363870978355408,1.0,1.0,0.8235294222831726,0.0,2.332087755203247,0.0,0.0509791225194931,4.169077396392822,0.2773212492465973,0.1289392113685608,1.0,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.1339488476514816,-6.593297481536865
OBYJAIXLAZKGPN-UHFFFAOYSA-N,OBYJAIXLAZKGPN,CC(=NCc1ccccc1)C1=C(O)COC1=O,geom_drugs,True,batch4,-5.814188003540039,0.3797941207885742,2.184252977371216,3.626159429550171,2.3769445419311523,0.7546380162239075,1.0,0.94516521692276,0.8235294222831726,0.0,2.345641613006592,0.0,0.0271946415305137,1.7237311601638794,0.4105176329612732,0.0468927174806594,0.787408173084259,0.0,0.0,3.0,17.0,4.0,1.0,0.0,0.131508469581604,-5.814188003540039
OBYLNJVEKYTAIL-UHFFFAOYSA-N,OBYLNJVEKYTAIL,Cc1ccc(C(=O)NCc2ccccn2)cc1Cl,geom_drugs,True,batch4,-5.475401401519775,0.2615564465522766,4.366304397583008,4.7272562980651855,1.742658019065857,0.8276416063308716,0.8333140015602112,0.8333140015602112,0.5,1.0,2.0505712032318115,0.0,0.0,5.279481887817383,0.2108148783445358,0.0,0.7179497480392456,0.0,0.0,2.0,15.0,0.0,1.0,0.0,0.173026442527771,-5.475401401519775
OCAXFDULERPAJM-UHFFFAOYSA-O,OCAXFDULERPAJM,C[NH+]1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,geom_drugs,True,batch4,-5.011513233184815,0.2765033841133117,3.372126579284668,4.124624252319336,1.6651489734649658,1.1629247665405271,1.0,1.0,0.5833333134651184,0.0,2.4912478923797607,0.0,0.0585077367722988,1.440737009048462,0.7192566990852356,0.1268379837274551,0.5756593346595764,0.0,0.0,7.0,28.0,2.0,2.0,0.0,0.1731895506381988,-5.011513233184815
OCCKDIBWNOAAIN-UHFFFAOYSA-N,OCCKDIBWNOAAIN,Cc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)NC1CCCCC1,geom_drugs,True,batch4,-4.6364054679870605,0.2557215094566345,4.516459941864014,5.514522075653076,2.1682562828063965,1.1548960208892822,1.0,0.9014156460762024,0.47826087474823,0.0,2.198809862136841,0.0,0.0122400065883994,4.421872138977051,0.2938214838504791,0.035555675625801,0.5209524035453796,0.0,0.0,5.0,20.0,3.0,0.0,0.0,0.1565978229045868,-4.6364054679870605
OCDFGWHAKIHFQG-UHFFFAOYSA-N,OCDFGWHAKIHFQG,CCCCn1c(Cc2ccccc2)n[nH]c1=S,geom_drugs,True,batch4,-5.41637134552002,0.2962731719017029,2.4050567150115967,3.2442433834075928,1.8312712907791135,0.8388817310333252,1.0,0.94516521692276,0.7647058963775635,1.0,1.9588871002197263,0.0,0.0,5.2611165046691895,0.1949258148670196,0.0,0.7016043066978455,0.0,0.0,4.0,18.0,3.0,0.0,0.0,0.1472934335470199,-5.41637134552002
OCEHGVSIIHMTHY-UHFFFAOYSA-O,OCEHGVSIIHMTHY,Cc1ccc2c(C[NH+]3CCCCC3C)cc(=O)oc2c1,geom_drugs,True,batch4,-5.137439727783203,0.2712769508361816,3.8513741493225098,4.816902160644531,2.2652745246887207,0.9585376381874084,1.0,1.0,0.6499999761581421,0.0,2.176486253738404,0.0,0.0217439029365777,5.305070400238037,0.322826623916626,0.0658357813954353,0.883170485496521,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1823382377624511,-5.137439727783203
OCHVBLDZZMKZDS-UHFFFAOYSA-N,OCHVBLDZZMKZDS,CC(C)N1CC=C(c2c[nH]c3ccccc23)CC1,geom_drugs,True,batch4,-6.635961532592773,0.3253689408302307,0.4348156750202179,1.582748532295227,3.3880763053894043,0.8676415681838989,1.0,1.0,0.9444444179534912,1.0,1.7949957847595217,0.0,0.0992401987314224,4.09442949295044,0.3648477792739868,0.1212123706936836,0.6034704446792603,0.0,0.0,5.0,26.0,2.0,2.0,0.0,0.2697935998439789,-6.635961532592773
OCHZITKAJXOHRF-UHFFFAOYSA-N,OCHZITKAJXOHRF,O=C(NC1CCCCCCC1)c1ccc(F)cc1,geom_drugs,True,batch4,-6.153238773345947,0.2890544533729553,2.097353458404541,1.825483083724976,2.400265693664551,0.8711110949516296,1.0,1.0,0.7777777910232544,0.0,2.305986166000366,0.0,0.0,2.1708920001983643,0.5197335481643677,0.0,0.6637122631072998,0.0,0.0,6.0,28.0,2.0,1.0,0.0,0.1796137541532516,-6.153238773345947
OCLMMJLZDJWQAW-KHPPLWFESA-N,OCLMMJLZDJWQAW,COc1ccc(N/C=C2/CCCCC2=O)cc1,geom_drugs,True,batch4,-6.689845085144043,0.3397632837295532,2.3978850841522217,3.5376827716827397,2.529940605163574,0.8022652268409729,1.0,0.94516521692276,0.7647058963775635,1.0,1.7891408205032349,0.0,0.0426422804594039,4.752447128295898,0.117750272154808,0.1557911932468414,0.9813472628593444,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1631877422332763,-6.689845085144043
OCMYHFQTAXFURL-UHFFFAOYSA-N,OCMYHFQTAXFURL,Cc1cccc(C)c1NC(=S)NC1CCCCC1,geom_drugs,True,batch4,-5.395390510559082,0.2579325139522552,3.6062514781951904,3.3562307357788086,2.89187240600586,0.9294337034225464,1.0,0.8973469734191895,0.6111111044883728,1.0,1.7917859554290771,0.0,0.0,3.602499485015869,0.4907768964767456,0.0,0.6878271698951721,0.0,0.0,8.0,18.0,1.0,2.0,0.0,0.1285223811864853,-5.395390510559082
OCRWEJGSBFHLKJ-UHFFFAOYSA-N,OCRWEJGSBFHLKJ,Cc1cc(O)cc(O)c1C=NCc1ccco1,geom_drugs,True,batch4,-6.112485885620117,0.3863237202167511,2.3567490577697754,2.096280574798584,2.3249754905700684,0.7535197138786316,1.0,0.9711086750030518,0.7058823704719543,1.0,1.846512794494629,0.0,0.0619188882410526,1.6319230794906616,0.4426105618476867,0.1144961938261985,0.5880723595619202,0.0,0.0,4.0,19.0,2.0,2.0,0.0496666654944419,0.1186008006334304,-6.112485885620117
OCWGGIXLERHIFS-QPEQYQDCSA-N,OCWGGIXLERHIFS,C/C(=N/NC(=O)c1ccco1)c1ccc(Br)s1,geom_drugs,True,batch4,-5.241236209869385,0.3462858200073242,2.3657336235046387,3.1629672050476074,2.0359389781951904,0.7903942465782166,1.0,0.8454599976539612,0.7647058963775635,0.0,2.2683422565460205,0.0,0.0153730073943734,1.9554102420806885,0.278343915939331,0.0452866069972515,0.7285507321357727,0.0,0.0,2.0,16.0,4.0,1.0,0.0,0.1439702808856964,-5.241236209869385
OCWMCLZVPLFFEU-UHFFFAOYSA-N,OCWMCLZVPLFFEU,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccncc1,geom_drugs,True,batch4,-6.810924530029297,0.2864300608634949,3.804641723632813,4.116911888122559,0.9847754240036012,0.8264659643173218,0.9211735129356384,0.833734393119812,0.6000000238418579,1.0,1.947056531906128,0.0,0.004786979407072,2.177549362182617,0.0,0.0124335465952754,0.6355591416358948,0.0,0.0,1.0,14.0,1.0,1.0,0.0,0.2006894201040268,-6.810924530029297
ODFOKSDQFUFSPT-UHFFFAOYSA-N,ODFOKSDQFUFSPT,CCC(C)(O)c1[nH]c2ccc(C#N)cc2c1C,geom_drugs,True,batch4,-6.3314595222473145,0.3134840428829193,2.2548439502716064,3.547966480255127,2.1737661361694336,0.7982795834541321,1.0,0.9929835200309752,0.7647058963775635,2.0,1.949100971221924,0.0,0.0,3.769183397293091,0.7230773568153381,0.0,1.0,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1473558992147445,-6.3314595222473145
ODHWVRVAHORMNP-QINSGFPZSA-N,ODHWVRVAHORMNP,Cc1ccc(/C=C2/CCc3c([nH]c4ccccc34)C2=O)cc1,geom_drugs,True,batch4,-6.968543529510498,0.2494281977415084,3.04660964012146,2.5626823902130127,2.7225451469421387,0.9707527160644532,1.0,1.0,0.6363636255264282,1.0,1.7110326290130615,0.0,0.0,2.1660256385803223,0.6897312998771667,0.0,0.6291922330856323,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.1931530982255935,-6.968543529510498
ODIVIOPUQSURNG-UHFFFAOYSA-N,ODIVIOPUQSURNG,CCOc1ccccc1NC(=O)Cc1cccs1,geom_drugs,True,batch4,-5.000633239746094,0.29085773229599,3.1916823387146,3.937712669372559,1.7591652870178225,0.8482294082641602,1.0,0.7198113203048706,0.6666666865348816,1.0,1.9433091878890991,0.0,0.0,3.8291807174682617,0.0,0.0,0.7368134260177612,0.0,0.0,4.0,12.0,3.0,1.0,0.0,0.1584878116846084,-5.000633239746094
ODLVALUJKNVRRX-NTEUORMPSA-N,ODLVALUJKNVRRX,[O-][N+]1=C2CCC/C(=N\O)C2=NC12CCCCC2,geom_drugs,True,batch4,-6.537302017211914,0.3452834188938141,1.8563381433486936,3.146780014038086,2.80420470237732,0.7834838628768921,1.0,1.0,0.8235294222831726,0.0,2.2962892055511475,0.0,0.0014094997895881,7.28541088104248,0.1642029285430908,0.1829160749912262,0.6311244368553162,0.0,0.0,5.0,22.0,3.0,0.0,0.1102000027894973,0.1253857910633087,-6.537302017211914
ODOHWZUZGUDPTI-UHFFFAOYSA-N,ODOHWZUZGUDPTI,O=C(Nc1cc(F)c(Br)cc1F)c1ccc(Cl)cc1,geom_drugs,True,batch4,-5.737320423126221,0.3113907873630523,0.1315128952264785,1.6244711875915527,3.3860507011413574,0.8305376172065735,1.0,1.0,0.8421052694320679,0.0,2.4532182216644287,0.0,0.0,1.6304912567138672,0.4249611496925354,0.0,0.7574123740196228,0.0,0.0,1.0,18.0,2.0,1.0,0.0,0.1690955758094787,-5.737320423126221
ODTOLAGVQAXYAV-UHFFFAOYSA-N,ODTOLAGVQAXYAV,CC1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1,geom_drugs,True,batch4,-5.818446159362793,0.2771758735179901,3.060884475708008,4.23395586013794,2.499534845352173,0.8996989130973816,1.0,0.8195165395736694,0.6842105388641357,0.0,2.2563321590423584,0.0,0.0,3.062756299972534,0.0,0.0,0.3895964622497558,0.0,0.0,6.0,15.0,3.0,1.0,0.0,0.262364000082016,-5.818446159362793
OEBSPMCYVVRUNV-UHFFFAOYSA-O,OEBSPMCYVVRUNV,CN1CC[NH+](Cc2ccccc2Sc2ccccc2)CC1,geom_drugs,True,batch4,-5.247310161590576,0.2684993147850036,3.9712188243865967,2.737762212753296,0.4556793868541717,1.047770619392395,0.9070757627487184,0.8195165395736694,0.4761904776096344,1.0,1.9535549879074097,0.0,0.1097945272922515,4.1772141456604,0.820408284664154,0.1394000202417373,1.0,0.0,0.0,6.0,14.0,0.0,1.0,0.0,0.1286297291517257,-5.247310161590576
OEKNVAZTSIMVRD-UHFFFAOYSA-N,OEKNVAZTSIMVRD,COc1ccc(C2(O)C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch4,-5.729858875274658,0.2997319102287292,4.371427536010742,4.936019420623779,1.2043718099594116,0.8177490830421448,1.0,0.8413913249969482,0.6315789222717285,2.0,1.6932464838027954,0.0,0.0,4.6405534744262695,0.3717591166496277,0.0,0.342523992061615,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1293365657329559,-5.729858875274658
OEKSPBCHKUPWRQ-UHFFFAOYSA-N,OEKSPBCHKUPWRQ,CSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1,geom_drugs,True,batch4,-5.628938674926758,0.3034320771694183,3.895503044128418,2.924118995666504,1.100662112236023,0.8110107779502869,0.9563053250312804,0.7198113203048706,0.6470588445663452,1.0,1.9495880603790283,0.0,0.0,4.595210552215576,0.4082652926445007,0.0,0.44846311211586,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.2499026805162429,-5.628938674926758
OELXBSCZTWJVCA-UHFFFAOYSA-N,OELXBSCZTWJVCA,O=C(NC1CC1)C(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch4,-6.406803131103516,0.3683301210403442,1.3228440284729004,1.0517778396606443,2.635948896408081,0.7413046360015869,1.0,0.9670400023460388,0.8823529481887817,1.0,1.7366143465042114,0.0,0.0,1.8349612951278689,0.2561589777469635,0.0,1.0,0.0,0.0,1.0,17.0,4.0,2.0,0.0326666682958602,0.1718293279409408,-6.406803131103516
OENAVOGIKPEVCP-UHFFFAOYSA-N,OENAVOGIKPEVCP,CSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1,geom_drugs,True,batch4,-6.832736015319824,0.3226210474967956,2.5561349391937256,3.67261004447937,2.071564197540283,0.7994552254676819,1.0,0.9929835200309752,0.7647058963775635,1.0,1.850607752799988,0.0,0.0,4.550780296325684,0.0990871042013168,0.0,0.9865913987159728,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1566588282585144,-6.832736015319824
OEWNODJZAJDYNA-UHFFFAOYSA-N,OEWNODJZAJDYNA,Cc1ccsc1C1C2=C(CCCC2=O)Nc2ncnn21,geom_drugs,True,batch4,-4.340023040771484,0.1620944291353225,4.864543437957764,5.184638023376465,1.0052967071533203,0.8781935572624207,0.5450982451438904,0.2731721699237823,0.3499999940395355,1.0,1.6573790311813354,0.0,0.0,6.87494421005249,0.1865478157997131,0.0,0.7982655763626099,0.0,0.0,1.0,5.0,4.0,0.0,0.0,0.1380213052034378,-4.340023040771484
OFMKKSBAKSDTKO-UHFFFAOYSA-N,OFMKKSBAKSDTKO,CN(C)P1(N(C)C)=NC(C(F)(F)F)=NC(C(F)(F)F)=N1,geom_drugs,True,batch4,-3.9962174892425537,0.3162328898906708,3.225405693054199,2.359102487564087,1.7450679540634155,0.8573763370513916,1.0,0.753892183303833,0.6000000238418579,0.0,2.4235355854034424,0.0,0.0452051162719726,3.409923553466797,0.6889117956161499,0.0457058958709239,0.6567578315734863,0.0,0.0,13.0,18.0,5.0,0.0,0.0,0.1656225174665451,-3.9962174892425537
OFTBUODXSAYZRC-UHFFFAOYSA-N,OFTBUODXSAYZRC,CNC(=O)C1=C(C)NC(=S)NC1c1cccs1,geom_drugs,True,batch4,-5.000425815582275,0.2111773043870926,4.626377105712891,4.998141765594482,1.4592397212982178,0.8105806708335876,0.586085319519043,0.47258260846138,0.3529411852359772,1.0,1.9876377582550049,0.0,0.0,4.976707458496094,0.5593201518058777,0.0,0.8100978136062622,1.0,0.5045315623283386,6.0,7.0,0.0,1.0,0.0,0.175779104232788,-5.000425815582275
OFWHZYYLDSQVNB-UHFFFAOYSA-N,OFWHZYYLDSQVNB,CCOC(=O)c1ccc2c(c1)[nH]c(=S)n2CC,geom_drugs,True,batch4,-6.146629333496094,0.3462031185626983,1.7952275276184082,1.6258647441864014,2.685363531112671,0.7953835129737854,1.0,0.94516521692276,0.8235294222831726,0.0,2.158761739730835,0.0,0.0235044714063406,3.057109832763672,0.0,0.0472495108842849,0.5314433574676514,0.0,0.0,4.0,18.0,4.0,3.0,0.0,0.1235494092106819,-6.146629333496094
OGBLOJSCXQEWJM-UHFFFAOYSA-N,OGBLOJSCXQEWJM,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)s1,geom_drugs,True,batch4,-5.535659790039063,0.3419933319091797,2.805626153945923,3.5177032947540283,1.5606014728546145,0.7740788459777832,1.0,0.7935730814933777,0.7222222089767456,1.0,1.9438501596450808,0.0,0.0,4.450530529022217,0.3366391956806183,0.0,0.1568470150232315,0.0,0.0,6.0,14.0,4.0,3.0,0.0,0.148160383105278,-5.535659790039063
OGCGXUGBDJGFFY-UHFFFAOYSA-O,OGCGXUGBDJGFFY,OC(c1ccccc1)(c1ccccc1)C1CCC[NH2+]1,geom_drugs,True,batch4,-5.870560169219971,0.2966489493846893,4.075768947601318,4.575284957885742,1.5071076154708862,0.903827965259552,1.0,0.8932783007621765,0.5789473652839661,2.0,1.6916108131408691,0.0,0.090971328318119,4.150782585144043,0.6114530563354492,0.1140391007065773,1.0,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1849081963300705,-5.870560169219971
OGDJSFCPWSUYOZ-UHFFFAOYSA-N,OGDJSFCPWSUYOZ,CCCC1Cc2c(sc3ncnc(N)c23)CO1,geom_drugs,True,batch4,-5.441532135009766,0.3291512429714203,3.5945611000061035,4.624419689178467,2.207047700881958,0.790681004524231,1.0,0.9751774072647096,0.6470588445663452,1.0,1.8718262910842896,0.0,0.0,6.032515048980713,0.0,0.0,0.6567651033401489,0.0,0.0,8.0,21.0,1.0,2.0,0.0042916666716337,0.1291833370923996,-5.441532135009766
OGKWIIQZJMKHDJ-UHFFFAOYSA-N,OGKWIIQZJMKHDJ,CC(=O)NC1(C2CCCCC2=O)CCCCC1,geom_drugs,True,batch4,-5.681861877441406,0.2816061973571777,3.0929908752441406,4.187994956970215,2.0950002670288086,0.8658064603805542,1.0,1.0,0.7058823704719543,1.0,2.0858545303344727,0.0,0.0,6.281203746795654,0.0,0.0,0.6546095013618469,0.0,0.0,6.0,24.0,2.0,0.0,0.0,0.5097908973693848,-5.681861877441406
OGPCYWYEKCTNBH-UHFFFAOYSA-N,OGPCYWYEKCTNBH,O=C(NCC1CCCO1)c1cccc2ccccc12,geom_drugs,True,batch4,-5.023238658905029,0.2922010123729706,2.6952459812164307,3.745954751968384,2.044469833374023,0.8646021485328674,1.0,1.0,0.6842105388641357,0.0,2.3592422008514404,0.0,0.0,3.26060152053833,0.4647484719753265,0.0,0.4936363399028778,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1531867235898971,-5.023238658905029
OGSYZHQHIOFWCF-UHFFFAOYSA-N,OGSYZHQHIOFWCF,Cc1nn(C)c(C)c1NC(=O)c1ccc(Br)o1,geom_drugs,True,batch4,-4.463958740234375,0.3219782710075378,3.056731939315796,1.9311436414718628,1.211338996887207,0.7877275943756104,0.9223408102989196,0.7230842709541321,0.6470588445663452,0.0,2.132988214492798,0.0,0.0,1.5127192735671997,0.7615176439285278,0.0,1.0,1.0,0.8422406911849976,8.0,12.0,3.0,2.0,0.0006000000284984,0.1461362838745117,-4.463958740234375
OGWVNBMJFPRUIP-UHFFFAOYSA-N,OGWVNBMJFPRUIP,O=C1NCCc2c1[nH]c1ccc([N+](=O)[O-])cc21,geom_drugs,True,batch4,-6.488455295562744,0.4095065295696258,3.220763683319092,4.085184574127197,2.030898332595825,0.6862795948982239,1.0,0.7935730814933777,0.7058823704719543,1.0,2.069722890853882,0.0,0.0,5.9255051612854,0.2758416831493377,0.0,0.5454702973365784,0.0,0.0,3.0,14.0,3.0,2.0,0.2335833311080932,0.1315116733312606,-6.488455295562744
OGZCCGLTBCWOKV-UHFFFAOYSA-N,OGZCCGLTBCWOKV,CCN(C(=O)Nc1cccc(Cl)c1)c1ccccc1,geom_drugs,True,batch4,-5.817718505859375,0.2906157672405243,1.7167428731918335,1.4944814443588257,2.105955123901367,0.8865376114845276,1.0,1.0,0.7894737124443054,0.0,2.206089496612549,0.0,0.0185712277889251,1.3688682317733765,0.6675454378128052,0.0429430305957794,0.6140665411949158,0.0,0.0,9.0,23.0,3.0,1.0,0.0,0.2916977405548095,-5.817718505859375
OHCGSPLSJSGOQU-UHFFFAOYSA-N,OHCGSPLSJSGOQU,Cc1ccc(C2=CSC3=NNC4(CCCCC4)NN23)cc1,geom_drugs,True,batch4,-5.917811393737793,0.2369804382324218,4.333576202392578,5.637681484222412,2.4042861461639404,0.986207902431488,0.9588425755500792,0.8714034557342529,0.4761904776096344,1.0,1.9112436771392824,0.0,0.0,6.001462936401367,0.2802075743675232,0.0,0.7828857898712158,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.2134965360164642,-5.917811393737793
OHCQAKRPZNYICE-UHFFFAOYSA-N,OHCQAKRPZNYICE,CCC1(C)Cc2ccccc2-c2nc(SC)[nH]c(=O)c21,geom_drugs,True,batch4,-4.707094669342041,0.1982652992010116,4.643170356750488,4.922499179840088,1.0400168895721436,0.9399282932281494,0.7716982960700989,0.7457547783851624,0.4000000059604645,1.0,1.965853214263916,0.0,0.0,7.125185489654541,0.2259127497673034,0.0,0.4570367038249969,0.0,0.0,6.0,14.0,0.0,0.0,0.0,0.1145671308040618,-4.707094669342041
OHEQIHGFHCGZKW-UHFFFAOYSA-N,OHEQIHGFHCGZKW,CN(C)c1ccc(Nc2cc(Cl)ncn2)cc1,geom_drugs,True,batch4,-5.993846893310547,0.3319183588027954,1.5915448665618896,2.6983208656311035,2.921201705932617,0.7870393991470337,1.0,0.9711086750030518,0.8235294222831726,1.0,1.9261033535003664,0.0,0.0,3.8860034942626953,0.044386938214302,0.0,0.5282314419746399,0.0,0.0,2.0,19.0,4.0,2.0,0.0,0.0997799411416053,-5.993846893310547
OHFQNJAIZIYKSC-UHFFFAOYSA-N,OHFQNJAIZIYKSC,Cc1cc(C)c(NC(=O)C2CCCN2C)c(C)c1,geom_drugs,True,batch4,-6.498049736022949,0.3180164992809295,1.047730803489685,2.3159658908843994,2.9957315921783447,0.8969749212265015,1.0,1.0,0.9444444179534912,0.0,2.272270441055298,0.0,0.0885358229279518,4.407624244689941,0.4152913987636566,0.1274846792221069,1.0,0.0,0.0,8.0,25.0,3.0,1.0,0.0,0.1818818897008896,-6.498049736022949
OHUGBNOFQYRUSV-UHFFFAOYSA-N,OHUGBNOFQYRUSV,O=C(CCn1cccc1)Nc1cc(F)ccc1F,geom_drugs,True,batch4,-5.582098484039307,0.351948082447052,1.2147098779678345,2.830549955368042,2.670794010162353,0.7741361856460571,1.0,1.0,0.9444444179534912,0.0,2.358013391494751,0.0,0.0,3.1319022178649902,0.0,0.0,0.736314594745636,0.0,0.0,10.0,23.0,3.0,2.0,0.0,0.2047690004110336,-5.582098484039307
OIAWSPBFDGUORX-UHFFFAOYSA-N,OIAWSPBFDGUORX,O=S(=O)(Nc1ccc(F)cc1)N1CCOCC1,geom_drugs,True,batch4,-5.4536213874816895,0.3630139827728271,1.8716214895248413,1.6636269092559814,2.369003295898437,0.765906810760498,1.0,0.9232904314994812,0.8823529481887817,0.0,2.281789541244507,0.0,0.0100554544478654,1.901289820671081,0.2896590828895569,0.0306589435786008,0.7088747620582581,0.0,0.0,7.0,19.0,5.0,0.0,0.0,0.1378257870674133,-5.4536213874816895
OICNYDIYRIZPPR-UHFFFAOYSA-N,OICNYDIYRIZPPR,CC(C)(C)C(=O)N1NC(=Nc2ccccc2)SC1(C)C,geom_drugs,True,batch4,-4.334481716156006,0.2573056519031524,3.314483642578125,3.559762716293335,1.4328829050064087,0.9859211444854736,1.0,0.7198113203048706,0.6000000238418579,0.0,2.183734655380249,0.0,0.0,5.736771583557129,0.4386988580226898,0.0,0.5534916520118713,0.0,0.0,6.0,13.0,3.0,1.0,0.0,1.0,-4.334481716156006
OIDXADKOPPNJOB-UHFFFAOYSA-N,OIDXADKOPPNJOB,Cc1cc(NC(=O)c2ccccc2)c(Cl)cc1N,geom_drugs,True,batch4,-5.888397216796875,0.3161069452762604,0.2738986909389496,1.5660464763641355,3.4260377883911133,0.8231971263885498,1.0,1.0,0.9444444179534912,0.0,2.2412283420562744,0.0,0.0,2.1326050758361816,0.0432979352772235,0.0,0.7102315425872803,0.0,0.0,1.0,18.0,3.0,2.0,0.0,0.1277436316013336,-5.888397216796875
OIMSGYTYUKJLEZ-UHFFFAOYSA-N,OIMSGYTYUKJLEZ,CC1(C)Cc2ccccc2C(c2cc3ccccc3oc2=O)=N1,geom_drugs,True,batch4,-5.755070686340332,0.2536887228488922,3.898095369338989,4.575817108154297,1.902878761291504,1.0045018196105957,1.0,0.8932783007621765,0.52173912525177,1.0,1.881091833114624,0.0,0.0187053252011537,5.120502948760986,0.0,0.0940699279308319,0.1960648447275161,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.1252468675374984,-5.755070686340332
OIRPHHWRQRBBSQ-UHFFFAOYSA-O,OIRPHHWRQRBBSQ,C[NH2+]CC(=O)Nc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch4,-5.777664661407471,0.3876912295818329,0.9033483266830444,1.692919373512268,2.773224115371704,0.7330752611160278,1.0,0.9455856084823608,0.8823529481887817,2.0,1.92188572883606,0.0,0.0505722984671592,1.7373827695846558,0.5295571088790894,0.0863333791494369,1.0,0.0,0.0,3.0,17.0,3.0,3.0,0.0,0.1098960489034652,-5.777664661407471
OJGPZYOVPCCHBV-UHFFFAOYSA-N,OJGPZYOVPCCHBV,CS(=O)(=O)N1c2cccc3cccc(c23)S1(=O)=O,geom_drugs,True,batch4,-3.240365028381348,0.2391400188207626,6.04467248916626,5.816473960876465,0.0742404982447624,0.7652186155319214,0.520400881767273,0.520400881767273,0.3333333432674408,0.0,2.339024305343628,0.0,0.0,5.620464324951172,0.4580910205841064,0.0,0.8786690831184387,0.0,0.0,1.0,9.0,0.0,0.0,0.0,0.1403246521949768,-3.240365028381348
OJTJLUVBIYGCFS-UHFFFAOYSA-N,OJTJLUVBIYGCFS,O=C1OCC2=C1C(c1ccc(F)cc1)Sc1ccccc1N2,geom_drugs,True,batch4,-4.466888904571533,0.2379053384065628,4.759925365447998,5.498480796813965,1.7812083959579468,0.9298924803733826,0.8809784054756165,0.59416264295578,0.5,1.0,2.007950782775879,0.0,0.0218852367252111,2.6843132972717285,0.0,0.0467793866991996,0.7376505136489868,0.0,0.0,1.0,10.0,3.0,2.0,0.0,0.2066122442483902,-4.466888904571533
OJTWILOQAYSBIU-UHFFFAOYSA-N,OJTWILOQAYSBIU,CC1(O)c2ccccc2C(=O)N1Cc1ccccc1,geom_drugs,True,batch4,-6.304995536804199,0.3037058711051941,3.289278507232666,4.314921379089356,2.058218479156494,0.8432401418685913,1.0,0.9192217588424684,0.6315789222717285,0.0,2.156947612762451,0.0,0.0,4.295019149780273,0.2878578007221222,0.0,1.0,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.158541053533554,-6.304995536804199
OJUDIJXBZSAGOX-UHFFFAOYSA-N,OJUDIJXBZSAGOX,Cc1c(C2N3CC4(C)CN2CC(C)(C3)C4=O)c2ccccc2n1C,geom_drugs,True,batch4,-3.9357457160949703,0.2886201441287994,3.3025333881378174,4.533132553100586,2.177757501602173,1.1076703071594238,1.0,1.0,0.5833333134651184,0.0,2.1112539768218994,0.0,0.0843754857778549,4.293588638305664,0.3141344785690307,0.1137793213129043,0.5165402889251709,0.0,0.0,9.0,26.0,3.0,1.0,0.0,0.2903896272182464,-3.9357457160949703
OJUYYBQRKAAQEZ-UHFFFAOYSA-N,OJUYYBQRKAAQEZ,O=C(Cc1c(Cl)cccc1Cl)Nc1ccncc1Cl,geom_drugs,True,batch4,-6.125603675842285,0.2858961224555969,2.0426392555236816,1.9623790979385376,2.9231209754943848,0.8780214786529541,1.0,0.9946349859237672,0.6842105388641357,0.0,2.430070161819458,0.0,0.0,1.76976215839386,0.6032252311706543,0.0,0.8099026083946228,0.0,0.0,2.0,17.0,2.0,1.0,0.0,0.1435506343841552,-6.125603675842285
OJZPXUOLAGELTQ-UHFFFAOYSA-O,OJZPXUOLAGELTQ,CSC1=NC(C(Cl)(Cl)Cl)N=C(c2ccc(C)cc2)[NH2+]1,geom_drugs,True,batch4,-5.692080020904541,0.2329001426696777,3.606702089309693,4.136162757873535,1.5923782587051392,0.9520000219345092,0.9206330180168152,0.7716982960700989,0.5263158082962036,1.0,1.976975917816162,0.0,0.0,7.215691566467285,0.0438859760761261,0.0,0.252983808517456,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.1570693850517273,-5.692080020904541
OKCSAFQONLQGIE-UHFFFAOYSA-N,OKCSAFQONLQGIE,CC(NC(=S)N1CCOCC1)c1ccccc1,geom_drugs,True,batch4,-6.871792793273926,0.3020244538784027,0.9591385126113892,2.4889073371887207,2.659165382385254,0.846164882183075,1.0,1.0,0.8823529481887817,0.0,2.345568418502808,0.0,0.0,2.957773447036743,0.0,0.0,0.6150223016738892,0.0,0.0,7.0,26.0,2.0,3.0,0.0,0.2130769044160843,-6.871792793273926
OKHWNJARAFKRRE-UHFFFAOYSA-O,OKHWNJARAFKRRE,C[NH2+]CCCC1Sc2ccccc2Oc2ccccc21,geom_drugs,True,batch4,-3.628996133804321,0.2642812728881836,4.195256233215332,3.689734935760498,1.9200855493545528,0.9652186632156372,0.9029470086097716,0.7020052075386047,0.4000000059604645,0.0,2.283888578414917,0.0,0.0627181380987167,4.046957969665527,0.0,0.1500745713710785,0.9017253518104552,0.0,0.0,7.0,16.0,1.0,2.0,0.0,0.114236295223236,-3.628996133804321
OKJFKPFBSPZTAH-UHFFFAOYSA-N,OKJFKPFBSPZTAH,O=C(c1ccc(O)cc1)c1ccc(O)cc1O,geom_drugs,True,batch4,-7.207817077636719,0.3903704583644867,0.3307066261768341,1.4494447708129885,3.1608831882476807,0.7132903337478638,1.0,1.0,0.9411764740943908,1.0,2.0322084426879883,0.0,0.0,1.0001550912857056,0.8486042618751526,0.0,1.0,1.0,0.2764930427074432,4.0,19.0,3.0,2.0,0.2220000028610229,0.158206045627594,-7.207817077636719
OKOIDMXEIXEHAI-UHFFFAOYSA-N,OKOIDMXEIXEHAI,CC1=CC(C)(C)N2C(=O)C3(NCCc4c3[nH]c3ccccc43)c3cc(C)cc1c32,geom_drugs,True,batch4,-5.227776050567627,0.2351859509944915,5.014376640319824,5.4357452392578125,0.887895405292511,1.28146231174469,0.9807174205780028,0.8932783007621765,0.3793103396892547,1.0,1.7999926805496216,0.0,0.0,7.12550687789917,0.0284320060163736,0.0,0.447625458240509,0.0,0.0,8.0,16.0,1.0,1.0,0.0,0.1159491464495658,-5.227776050567627
OKWJGFXFJHMTCK-UHFFFAOYSA-N,OKWJGFXFJHMTCK,CC1=NN(C(=O)c2ccoc2C)C(O)(C(F)(F)F)C1,geom_drugs,True,batch4,-6.335787773132324,0.3466095924377441,0.919743001461029,1.266577124595642,2.89096999168396,0.7830250859260559,1.0,1.0,1.0,0.0,2.2471845149993896,0.0,0.0035692157689481,3.0748910903930664,0.0,0.0071664196439087,0.531295895576477,0.0,0.0,5.0,21.0,5.0,2.0,0.1006666645407676,0.229659304022789,-6.335787773132324
OLUVSIPIGCVJJY-UHFFFAOYSA-N,OLUVSIPIGCVJJY,C=CCC(O)c1c(-c2ccccc2)nn(C)c1Cl,geom_drugs,True,batch4,-5.269102096557617,0.2757068276405334,3.5008931159973145,4.326896667480469,1.7700648307800293,0.8552544713020325,0.9547739028930664,0.8932783007621765,0.6111111044883728,1.0,1.9033557176589968,0.0,0.0,3.599285364151001,0.7372567057609558,0.0,1.0,1.0,0.242452010512352,4.0,16.0,1.0,1.0,0.0,0.1243332996964454,-5.269102096557617
OLWHGRQYWMCMLS-UHFFFAOYSA-N,OLWHGRQYWMCMLS,O=c1cnnc(Nc2cccc(C(F)(F)F)c2)[nH]1,geom_drugs,True,batch4,-5.161936283111572,0.3516629934310913,3.7842395305633545,3.3598997592926025,1.497101068496704,0.7032544612884521,0.7744739055633545,0.4206956624984741,0.5555555820465088,0.0,2.134061098098755,0.0,0.0005198698490858,6.738590240478516,0.2397116124629974,0.011896314099431,0.5095576643943787,1.0,0.5048878788948059,3.0,7.0,5.0,1.0,0.1778333336114883,0.1145128682255745,-5.161936283111572
OLWONPZKXXIRTJ-UHFFFAOYSA-N,OLWONPZKXXIRTJ,CC(C(=O)NC1CC1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch4,-6.125807762145996,0.3047989010810852,0.7697826027870178,2.19426703453064,3.3549904823303223,0.8424659371376038,1.0,1.0,0.8421052694320679,0.0,2.301717758178711,0.0,0.0014274675631895,5.564550399780273,0.1877301931381225,0.0115516008809208,0.5915164947509766,0.0,0.0,5.0,21.0,3.0,1.0,0.0,0.1379953473806381,-6.125807762145996
OLXFZSOOFXVMPT-UHFFFAOYSA-N,OLXFZSOOFXVMPT,O=C(Nc1ccccc1-c1ccccc1)C1CCCC1,geom_drugs,True,batch4,-4.557984352111816,0.2657413482666015,4.128815650939941,5.411334037780762,2.404369115829468,0.9310107231140136,0.9928765296936036,0.8495286703109741,0.5,0.0,2.1888442039489746,0.0,0.0,3.691636562347412,0.0,0.0,0.6408860683441162,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.1345689445734024,-4.557984352111816
OMGWTYQQOSNJHG-UHFFFAOYSA-N,OMGWTYQQOSNJHG,CSc1ccccc1NC(=S)NC1CCCCC1,geom_drugs,True,batch4,-5.85670804977417,0.2566174864768982,0.9148663282394408,0.8807823657989502,2.7768547534942627,0.934594988822937,1.0,1.0,0.9444444179534912,1.0,1.9892656803131104,0.0,0.0,1.2453041076660156,0.7137303948402405,0.0,0.7903653383255005,1.0,0.9980385303497314,12.0,25.0,2.0,2.0,0.0,0.5259870886802673,-5.85670804977417
OMKXVLCYWAFEIE-UHFFFAOYSA-N,OMKXVLCYWAFEIE,O=C(Cc1ccc(F)cc1)NC1CCCCCC1,geom_drugs,True,batch4,-5.352946758270264,0.288477212190628,0.7742794752120972,2.193426609039306,3.091173887252808,0.8723440766334534,1.0,1.0,0.7777777910232544,0.0,2.2806766033172607,0.0,0.0,2.4443788528442383,0.0,0.0,0.3330717384815216,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.1646396070718765,-5.352946758270264
OMVYXQCHRMYOEY-UHFFFAOYSA-N,OMVYXQCHRMYOEY,Cc1ccc(C2=NNC(c3cccc(F)c3)S2)cc1,geom_drugs,True,batch4,-6.620217800140381,0.2881850302219391,1.075215220451355,0.9499996900558472,2.86617660522461,0.8530752658843994,1.0,1.0,0.7894737124443054,1.0,1.9796630144119265,0.0,0.0,2.4189765453338623,0.8037098050117493,0.0,0.5087766647338867,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.1795012354850769,-6.620217800140381
ONCZANNOYOEJAZ-UHFFFAOYSA-N,ONCZANNOYOEJAZ,O=C(NC(=S)N1CCCC(C(F)(F)F)C1)c1ccc(F)cc1,geom_drugs,True,batch4,-6.042559146881104,0.264580637216568,3.843858003616333,4.7076592445373535,2.586559295654297,0.9548386931419371,1.0,0.9018360376358032,0.5909090638160706,0.0,2.2383713722229004,0.0,0.0053209369070827,3.00147032737732,0.0,0.0107472520321607,0.6038646697998047,0.0,0.0,7.0,19.0,2.0,1.0,0.0,0.1445996761322021,-6.042559146881104
ONJCGOKTNJHZLI-UHFFFAOYSA-N,ONJCGOKTNJHZLI,COc1ccccc1NC(=O)C1CCCCC1,geom_drugs,True,batch4,-5.375764846801758,0.3072024583816528,2.773323774337769,2.067488670349121,1.893117904663086,0.8215340375900269,1.0,0.949233889579773,0.7058823704719543,1.0,1.9697039127349851,0.0,0.0,1.3671492338180542,0.7560094594955444,0.0,1.0,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.1641206294298172,-5.375764846801758
ONOMMUGEFFQYSU-UHFFFAOYSA-N,ONOMMUGEFFQYSU,S=C(NCCc1ccccc1)N1CCOCC1,geom_drugs,True,batch4,-6.136781215667725,0.3015849888324737,1.3959954977035522,2.868144989013672,2.701817989349365,0.8469390869140625,1.0,1.0,0.8235294222831726,0.0,2.279787063598633,0.0,0.0,3.784804582595825,0.0,0.0,0.4704163074493408,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.2713543474674225,-6.136781215667725
ONUABNZBAINFMH-UHFFFAOYSA-N,ONUABNZBAINFMH,Cc1cccc(C)c1NC(=O)N1CCCCCCC1,geom_drugs,True,batch4,-6.078665256500244,0.2614068388938904,2.494701147079468,3.898230791091919,2.3085005283355717,0.9537491202354432,1.0,1.0,0.7368420958518982,1.0,2.0418965816497803,0.0,0.0200216304510831,3.7186553478240967,0.2930269241333008,0.0428288206458091,0.5046332478523254,0.0,0.0,11.0,28.0,3.0,1.0,0.0,0.1953857392072677,-6.078665256500244
ONWKZPCNAKPGTK-UHFFFAOYSA-N,ONWKZPCNAKPGTK,CC(C)(C)CC(=O)Nc1nnc(C(F)(F)F)s1,geom_drugs,True,batch4,-4.475837707519531,0.3591186702251434,1.4547169208526611,1.4728957414627075,2.85074234008789,0.7688315510749817,1.0,0.8754721879959106,0.7647058963775635,0.0,2.369718551635742,0.0,0.006587628275156,4.606560707092285,0.6688359975814819,0.0108027067035436,0.3515432775020599,0.0,0.0,3.0,19.0,4.0,1.0,0.0,0.1401539295911789,-4.475837707519531
ONWLHEBUBNCKHN-XNTDXEJSSA-N,ONWLHEBUBNCKHN,Oc1ccccc1/C=N/NC1=NCCCCC1,geom_drugs,True,batch4,-6.041759490966797,0.3358365595340729,0.1262748688459396,1.744246244430542,3.4133121967315674,0.7953548431396484,1.0,1.0,1.0,2.0,1.9633888006210327,0.0,0.0448647104203701,4.660823822021484,0.0511147379875183,0.1529789417982101,0.6657589673995972,0.0,0.0,7.0,22.0,4.0,1.0,0.0,0.1804118454456329,-6.041759490966797
OOAFJNWLNXSWAY-UHFFFAOYSA-N,OOAFJNWLNXSWAY,CCc1nc2sc(C#N)c(N)c2c2c1CCCC2,geom_drugs,True,batch4,-4.888101100921631,0.3089662492275238,2.6702067852020264,3.844501495361328,2.1700289249420166,0.8344372510910034,1.0,0.7157426476478577,0.7222222089767456,0.0,2.21929669380188,0.0,0.0,2.9707939624786377,0.3878020942211151,0.0,0.1037157401442527,1.0,0.3791966140270233,5.0,10.0,3.0,1.0,0.0450000017881393,0.1909641474485397,-4.888101100921631
OOASYVSFHAGPIX-UHFFFAOYSA-N,OOASYVSFHAGPIX,O=C1CSC(=Nc2ccccc2)N1Cc1ccccc1,geom_drugs,True,batch4,-5.314884185791016,0.30535888671875,3.0301809310913086,4.071657180786133,1.8515812158584597,0.9025949835777284,1.0,0.9711086750030518,0.699999988079071,0.0,2.196282386779785,0.0,0.0649249702692031,3.8434441089630127,0.3975862264633178,0.0720051303505897,0.939476490020752,0.0,0.0,4.0,19.0,3.0,0.0,0.0,0.3819493949413299,-5.314884185791016
OOCFUXZSESFZOD-UHFFFAOYSA-N,OOCFUXZSESFZOD,O=C(NC1CCCCC1)N1CCCCCCC1,geom_drugs,True,batch4,-5.374277591705322,0.2960354089736938,2.394307374954224,3.605459690093994,2.2124061584472656,0.8969175815582275,1.0,1.0,0.7058823704719543,0.0,2.2842836380004883,0.0,0.039641547948122,3.651768207550049,0.3643326163291931,0.0417166948318481,0.3696348667144775,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.1306511014699936,-5.374277591705322
OOEWKJHFFYCQBM-ZHACJKMWSA-N,OOEWKJHFFYCQBM,Cc1ccc(/C=C/C(=O)c2ccccc2O)cc1,geom_drugs,True,batch4,-5.531332969665527,0.3146760165691376,2.682901382446289,3.891892671585083,2.757624387741089,0.8105520009994507,1.0,1.0,0.6666666865348816,1.0,1.841558814048767,0.0,0.0,3.581082820892334,0.6394734978675842,0.0,1.0,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.1618254035711288,-5.531332969665527
OOJOMKIJUBIJPI-UHFFFAOYSA-N,OOJOMKIJUBIJPI,Cn1ncc(Br)c1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-5.887557029724121,0.2593628168106079,4.192717552185059,3.965916156768799,0.3914462327957153,0.8457634449005127,0.8595577478408813,0.7721186280250549,0.550000011920929,1.0,1.8638046979904173,0.0,0.0049335649237036,2.413167953491211,0.0,0.0115188546478748,0.3125644028186798,0.0,0.0,3.0,14.0,1.0,1.0,0.0,0.2343195229768753,-5.887557029724121
OOUFPFZCDKGJHH-UHFFFAOYSA-O,OOUFPFZCDKGJHH,CC(C[NH+]1CCCCC1)OC(=O)c1ccco1,geom_drugs,True,batch4,-5.814357757568359,0.3300010561943054,1.9592307806015012,1.445109248161316,3.0012664794921875,0.8278996348381042,1.0,0.9232904314994812,0.7647058963775635,0.0,2.272122621536255,0.0,0.0376401208341121,1.588728904724121,0.7237015962600708,0.0720326229929924,0.7570649981498718,0.0,0.0,7.0,19.0,4.0,3.0,0.0,0.1827797144651413,-5.814357757568359
OOYDGWHUBKVBPQ-UHFFFAOYSA-N,OOYDGWHUBKVBPQ,CN1CCN(C(=O)c2ccc3ccccc3c2)CC1,geom_drugs,True,batch4,-6.6449713706970215,0.3427174389362335,0.5286514163017273,2.113541603088379,3.329491138458252,0.8751828074455261,1.0,1.0,0.8421052694320679,0.0,2.217435836791992,0.0,0.1234366744756698,3.8634285926818848,0.5786674618721008,0.1377943903207779,0.4018928706645965,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.1268723607063293,-6.6449713706970215
OPBJPFYGPTWHOJ-UHFFFAOYSA-N,OPBJPFYGPTWHOJ,Cc1cc(Cl)ccc1NNC(=O)c1cccs1,geom_drugs,True,batch4,-5.591569423675537,0.3355408608913421,1.5207568407058716,2.8524045944213867,2.5427489280700684,0.7954981923103333,1.0,0.9070757627487184,0.8235294222831726,0.0,2.1609368324279785,0.0,0.0,3.845644235610962,0.3339323699474334,0.0,0.4786259829998016,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1630429625511169,-5.591569423675537
OPNUROKCUBTKLF-UHFFFAOYSA-N,OPNUROKCUBTKLF,Cc1ccccc1NC(=N)Nc1ccccc1C,geom_drugs,True,batch4,-4.699611186981201,0.3127250969409942,2.371363639831543,3.609538316726685,2.115571975708008,0.8423512578010559,1.0,1.0,0.7777777910232544,0.0,2.1910691261291504,0.0,0.0188924353569746,3.954580068588257,0.1964581310749054,0.0435651093721389,0.4320495426654815,0.0,0.0,9.0,20.0,3.0,0.0,0.0,0.1430793106555938,-4.699611186981201
OPNXLNZVQCVBJC-UHFFFAOYSA-N,OPNXLNZVQCVBJC,CC(C)C12CN3CC(C(C)C)(CN(C1)C3(C)C)C2=O,geom_drugs,True,batch4,-4.678567886352539,0.3045990765094757,4.611571788787842,5.123476028442383,1.451257824897766,0.9820215106010436,1.0,0.9014156460762024,0.5263158082962036,1.0,2.032401323318481,0.0,0.1262015551328659,2.644352436065674,0.7693012952804565,0.1363283544778823,1.0,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1944905817508697,-4.678567886352539
OPWCVPAEKSXDEJ-UHFFFAOYSA-N,OPWCVPAEKSXDEJ,COc1ccc(NC(=O)N2CCCCC2)cc1,geom_drugs,True,batch4,-5.750246524810791,0.3375098705291748,0.9371326565742492,1.162562370300293,2.8411457538604736,0.8063082695007324,1.0,1.0,0.8823529481887817,0.0,2.2916927337646484,0.0,0.0218660682439804,1.5526500940322876,0.515619158744812,0.0430936887860298,0.6894450187683105,0.0,0.0,4.0,25.0,3.0,3.0,0.0,0.1740648448467254,-5.750246524810791
OQAXJUGVYXZPDB-UHFFFAOYSA-N,OQAXJUGVYXZPDB,CCc1ccccc1NC(=O)Nc1cccs1,geom_drugs,True,batch4,-5.700923442840576,0.3323632478713989,0.9747759103775024,2.2595109939575195,3.226468563079834,0.7974193692207336,1.0,0.9711086750030518,0.8235294222831726,1.0,2.09216570854187,0.0,0.018322966992855,2.445053815841675,0.0272767972201108,0.0422577820718288,0.733688235282898,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.1989797949790954,-5.700923442840576
OQTKGYZKQDDSHB-UHFFFAOYSA-N,OQTKGYZKQDDSHB,CC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12,geom_drugs,True,batch4,-6.92093563079834,0.3067857623100281,2.5221433639526367,1.9181692600250244,2.626858949661255,0.8221648931503296,1.0,0.9929835200309752,0.7368420958518982,1.0,2.0072896480560303,0.0,0.0,6.0419111251831055,0.5601787567138672,0.0,0.4183264970779419,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.1459383815526962,-6.92093563079834
OQXIHVZAXNRASY-UHFFFAOYSA-N,OQXIHVZAXNRASY,Cc1sc2nc(CN3CCCC3)nc(Cl)c2c1C,geom_drugs,True,batch4,-5.090139865875244,0.2852688133716583,3.1361422538757324,2.677077054977417,2.7228596210479736,0.8751254677772522,1.0,0.8333140015602112,0.6666666865348816,1.0,2.298868417739868,0.0,0.0179373826831579,5.605478286743164,0.2079479247331619,0.1524162888526916,0.4209707677364349,0.0,0.0,1.0,14.0,2.0,1.0,0.0,0.3233872652053833,-5.090139865875244
OQYHNKPEKXBZEB-UHFFFAOYSA-N,OQYHNKPEKXBZEB,Cc1ccc(C)c(NC(=S)Nc2cccnc2)c1,geom_drugs,True,batch4,-5.361095428466797,0.2998823523521423,0.809617817401886,2.279677391052246,2.8963091373443604,0.849978506565094,1.0,1.0,0.8333333134651184,0.0,2.337589263916016,0.0,0.0,2.769092082977295,0.0,0.0,0.40839484333992,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.2933265268802643,-5.361095428466797
ORADJLLRPKIENX-UHFFFAOYSA-N,ORADJLLRPKIENX,CC(=O)CC(=O)Nc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch4,-5.9522905349731445,0.3711796998977661,1.1946008205413818,1.379266619682312,2.834547519683838,0.7544659376144409,1.0,0.905859649181366,0.8333333134651184,0.0,2.5147347450256348,0.0,0.0077425530180335,4.506686210632324,0.5639528632164001,0.0118649499490857,0.3173136115074157,0.0,0.0,1.0,15.0,4.0,1.0,0.0,0.1362891048192978,-5.9522905349731445
ORFDJENNCFHCQO-UHFFFAOYSA-N,ORFDJENNCFHCQO,O=C(NC1CCCCCCC1)c1cccnc1,geom_drugs,True,batch4,-6.058499813079834,0.3069436848163605,1.7409381866455078,3.0232949256896973,2.896725654602051,0.8377634286880493,1.0,1.0,0.8235294222831726,0.0,2.2817506790161133,0.0,0.0,3.552114963531494,0.0,0.0,0.626604437828064,0.0,0.0,6.0,29.0,2.0,0.0,0.0,0.2039164900779724,-6.058499813079834
ORHCZRXGLKBGRU-UHFFFAOYSA-N,ORHCZRXGLKBGRU,Cc1cc2c(cc1C)CSC(c1ccc(O)cc1)SC2,geom_drugs,True,batch4,-6.413078308105469,0.2578159868717193,0.2530054450035095,1.9286845922470093,3.344932794570923,0.9819641709327698,1.0,1.0,0.8500000238418579,0.0,2.2604176998138428,0.0,0.0,6.814946174621582,0.3273225128650665,0.0,0.8021841645240784,0.0,0.0,4.0,25.0,0.0,0.0,0.0,0.1431425809860229,-6.413078308105469
ORKMIGLGUAICGQ-UHFFFAOYSA-N,ORKMIGLGUAICGQ,CC1CC(=O)N(C)c2cc([N+](=O)[O-])ccc2N1,geom_drugs,True,batch4,-6.671542167663574,0.3664335608482361,2.411695718765259,3.4443933963775635,2.128257989883423,0.7436559200286865,1.0,1.0,0.8235294222831726,1.0,2.054018259048462,0.0,0.0,4.907174587249756,0.3290829956531524,0.0,0.632118284702301,0.0,0.0,11.0,22.0,3.0,2.0,0.1289999932050705,0.3094027638435364,-6.671542167663574
ORKYKERCMQZUBV-UHFFFAOYSA-N,ORKYKERCMQZUBV,CC(=O)C1=C(C)NC(=O)CC1c1ccc(Br)cc1,geom_drugs,True,batch4,-4.8411784172058105,0.2277385592460632,4.226012706756592,3.5580432415008545,1.2511550188064575,0.8553404808044434,0.7230842709541321,0.7230842709541321,0.4444444477558136,0.0,2.3998286724090576,0.0,0.0,5.184134006500244,0.7307424545288086,0.0,0.7956970930099487,0.0,0.0,4.0,12.0,0.0,1.0,0.0,0.1944396644830703,-4.8411784172058105
ORSVCYWWCJMIQX-UHFFFAOYSA-N,ORSVCYWWCJMIQX,CN1CCC2(CC1)NC(=O)C1=C(CN(C)CC1)N2,geom_drugs,True,batch4,-6.05456018447876,0.2951053082942962,3.8124337196350098,4.339667797088623,1.409787654876709,0.8701075315475464,1.0,0.949233889579773,0.6666666865348816,2.0,2.0446081161499023,0.0,0.0568369105458259,4.196234703063965,0.292573869228363,0.1456860601902008,0.643548846244812,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.2156889289617538,-6.05456018447876
ORUSSCAZYPBUJH-MHWRWJLKSA-N,ORUSSCAZYPBUJH,O/N=C1\CCCc2c1nc(-c1ccccc1F)n2O,geom_drugs,True,batch4,-6.9700798988342285,0.4028203189373016,1.9991075992584229,1.3966811895370483,2.22928786277771,0.792888879776001,1.0,0.8920621871948242,0.7368420958518982,0.0,2.170166015625,0.0,0.1451803892850875,4.214756488800049,0.6802420020103455,0.1878060102462768,0.4266375601291656,0.0,0.0,3.0,14.0,3.0,1.0,0.1063999980688095,0.1470099836587906,-6.9700798988342285
OSFFFMWAXURKPD-UHFFFAOYSA-N,OSFFFMWAXURKPD,O=C1CCCC1C(=O)Nc1ccc2ccccc2c1,geom_drugs,True,batch4,-6.211819648742676,0.296633630990982,2.3859546184539795,3.1744062900543213,1.722240686416626,0.8382795453071594,1.0,0.9929835200309752,0.6842105388641357,1.0,1.8144711256027224,0.0,0.0,4.273166656494141,0.4228975772857666,0.0,0.2939384281635284,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1698801070451736,-6.211819648742676
OSOHYOOOJHCIHK-UHFFFAOYSA-N,OSOHYOOOJHCIHK,COc1cc2c(cc1OC)C(c1ccccc1F)NCC2,geom_drugs,True,batch4,-5.175523281097412,0.2516224980354309,4.473675727844238,4.1579270362854,0.6915311813354492,0.9442867636680604,1.0,0.918005645275116,0.5714285969734192,2.0,1.7345232963562012,0.0,0.0161454156041145,5.569367408752441,0.0,0.13140170276165,0.7955189943313599,0.0,0.0,1.0,16.0,1.0,2.0,0.0,0.185398519039154,-5.175523281097412
OSVMTWJCGUFAOD-KZQROQTASA-N,OSVMTWJCGUFAOD,C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,geom_drugs,True,batch4,-6.318717002868652,0.251956433057785,2.9211833477020264,1.9608404636383057,1.82378089427948,1.0563154220581057,1.0,1.0,0.7272727489471436,0.0,2.23164701461792,0.0,0.0,5.886651992797852,0.6676830649375916,0.0,0.8375230431556702,0.0,0.0,11.0,33.0,1.0,1.0,0.0,0.1717408746480941,-6.318717002868652
OSWPAYMNNXDKOV-UHFFFAOYSA-N,OSWPAYMNNXDKOV,CC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1,geom_drugs,True,batch4,-6.756086349487305,0.3181609809398651,0.5154162645339966,2.114290475845337,3.359912872314453,0.8056200742721558,1.0,1.0,0.9411764740943908,1.0,2.0873968601226807,0.0,0.0,4.843955039978027,0.3065305650234222,0.0,0.5787222385406494,0.0,0.0,8.0,22.0,4.0,3.0,0.0,0.1717221885919571,-6.756086349487305
OTGZNHVSRDVCDH-UHFFFAOYSA-N,OTGZNHVSRDVCDH,Cc1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1,geom_drugs,True,batch4,-6.46550178527832,0.2643942534923553,2.675598621368408,2.0789108276367188,2.3481669425964355,0.907698929309845,1.0,0.9929835200309752,0.699999988079071,1.0,1.798866629600525,0.0,0.0,2.11679744720459,0.6714030504226685,0.0,1.0,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.1610459238290786,-6.46550178527832
OTIKVFFRQRTXKP-LZWSPWQCSA-N,OTIKVFFRQRTXKP,C/C=C(\C)CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch4,-6.081270217895508,0.3353440761566162,2.190646886825561,2.918515682220459,1.8501131534576416,0.8704802989959717,1.0,1.0,0.7647058963775635,0.0,2.2309763431549072,0.0,0.1022044718265533,3.1000514030456543,0.6899054646492004,0.102460041642189,1.0,0.0,0.0,8.0,24.0,2.0,1.0,0.0,0.158202439546585,-6.081270217895508
OTJQARSPUSRQPU-UHFFFAOYSA-N,OTJQARSPUSRQPU,Cc1cccc(NC(=O)c2cc(Cl)sc2Cl)c1C,geom_drugs,True,batch4,-5.421295166015625,0.2951569557189941,0.3042859435081482,1.4433642625808716,3.1725053787231445,0.8587813377380371,1.0,1.0,0.8888888955116272,0.0,2.335346221923828,0.0,0.0,1.729456901550293,0.3377261459827423,0.0,0.7401622533798218,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1411528289318084,-5.421295166015625
OTKGNMGTOAEHKH-VGOFMYFVSA-N,OTKGNMGTOAEHKH,O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1,geom_drugs,True,batch4,-5.094510078430176,0.3749282956123352,0.5295391082763672,1.7369638681411743,3.2510602474212646,0.7455196976661682,1.0,0.9670400023460388,0.8235294222831726,0.0,2.3074448108673096,0.0,0.0,2.180332899093628,0.0625152811408042,0.0,0.7145053744316101,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1546492725610733,-5.094510078430176
OTKNKZQGVVEVLP-UHFFFAOYSA-N,OTKNKZQGVVEVLP,Cc1cc(=O)oc2c1ccc1oc(C(C)O)c(C)c12,geom_drugs,True,batch4,-4.635969161987305,0.3075858354568481,3.8102564811706543,4.615737915039063,1.7554371356964111,0.8242006897926331,0.96536785364151,0.7716982960700989,0.5789473652839661,0.0,2.3687565326690674,0.0,0.0017627453198656,6.417435169219971,0.295053094625473,0.0468987934291362,0.5023725032806396,0.0,0.0,2.0,15.0,3.0,3.0,0.0447500012814998,0.1220317780971527,-4.635969161987305
OTLGTGQTFJKEOE-HKUYNNGSSA-O,OTLGTGQTFJKEOE,Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1[NH+]2S(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch4,-4.317779541015625,0.1814060062170028,5.021449089050293,4.382392883300781,0.1770357936620712,1.1376343965530396,0.5970152020454407,0.5970152020454407,0.2800000011920929,1.0,2.0032782554626465,0.0,0.092950128018856,4.554451942443848,0.8078170418739319,0.1470390260219574,1.0,0.0,0.0,5.0,11.0,0.0,1.0,0.0,0.2794618904590606,-4.317779541015625
OTOMIICXPNUNMN-UHFFFAOYSA-O,OTOMIICXPNUNMN,CC1C[NH+](Cc2ccc(C#N)cc2Cl)CC(C)O1,geom_drugs,True,batch4,-6.02605676651001,0.3138211369514465,1.4392147064208984,2.929898977279663,2.4758400917053223,0.8860788345336914,1.0,1.0,0.8333333134651184,0.0,2.2515876293182373,0.0,0.069719024002552,3.616357564926148,0.0,0.1456139236688614,1.0,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.1383772045373916,-6.02605676651001
OTPHHUDMBMHMDE-UHFFFAOYSA-N,OTPHHUDMBMHMDE,Cc1cc(C)cc(NS(=O)(=O)c2cccs2)c1,geom_drugs,True,batch4,-4.88385009765625,0.3037379086017608,2.926307916641236,4.048482418060303,1.9407135248184204,0.8121576905250549,0.9207193851470948,0.5463443398475647,0.6470588445663452,0.0,2.206179141998291,0.0,0.0,2.953794002532959,0.0,0.0,0.8476638197898865,0.0,0.0,6.0,10.0,3.0,0.0,0.0,0.1501044929027557,-4.88385009765625
OTUFNFFXFHPOJK-UHFFFAOYSA-N,OTUFNFFXFHPOJK,Cc1cccc(C)c1NC(=S)N1CC(C)OC(C)C1,geom_drugs,True,batch4,-4.931828022003174,0.2604857683181762,4.282130241394043,5.118698596954346,1.5933654308319092,0.964243710041046,1.0,0.8276538848876953,0.5263158082962036,0.0,2.192046880722046,0.0,0.0,5.044413089752197,0.1845725625753402,0.0,0.6403617262840271,0.0,0.0,8.0,19.0,3.0,1.0,0.0,0.1578789353370666,-4.931828022003174
OTVNXYQKOLOLGW-HWKANZROSA-N,OTVNXYQKOLOLGW,O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc[nH]1,geom_drugs,True,batch4,-6.673689365386963,0.3414195775985718,2.894423484802246,4.047316551208496,2.8700857162475586,0.7614049911499023,0.9572774171829224,0.8454599976539612,0.6111111044883728,1.0,1.889140486717224,0.0,0.0,2.394460201263428,0.562878429889679,0.0,0.5809832215309143,0.0,0.0,3.0,16.0,2.0,2.0,0.0,0.1201999485492706,-6.673689365386963
OTXOLUQWWJACCC-UHFFFAOYSA-N,OTXOLUQWWJACCC,O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CC1,geom_drugs,True,batch4,-5.726492404937744,0.3206055164337158,1.4797050952911377,3.1360533237457275,2.310922384262085,0.8164587616920471,1.0,0.8430428504943848,0.8235294222831726,0.0,2.3399658203125,0.0,0.0,4.446620941162109,0.4435626864433288,0.0,0.4637084305286407,0.0,0.0,5.0,13.0,3.0,2.0,0.0,0.2718506455421448,-5.726492404937744
OTZVBZFYMFTYKH-UHFFFAOYSA-N,OTZVBZFYMFTYKH,Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2,geom_drugs,True,batch4,-5.102922439575195,0.2481430172920227,3.874165534973145,4.335447311401367,1.632043480873108,0.891240119934082,0.911097526550293,0.85518878698349,0.5789473652839661,1.0,2.003521203994751,0.0,0.0,4.358458042144775,0.3442004024982452,0.0,0.9131892919540404,0.0,0.0,5.0,14.0,1.0,0.0,0.0,0.1312252432107925,-5.102922439575195
OUIZFMOEMNKBRG-UHFFFAOYSA-N,OUIZFMOEMNKBRG,O=C(Cn1ccccc1=O)NCc1ccc(F)cc1,geom_drugs,True,batch4,-6.493195056915283,0.3059378266334533,2.1133334636688232,3.504878282546997,2.745138645172119,0.8234552145004272,1.0,0.9192217588424684,0.7368420958518982,1.0,2.0023019313812256,0.0,0.0,1.3545867204666138,0.6792570948600769,0.0,1.0,0.0,0.0,5.0,17.0,4.0,2.0,0.0,0.124458871781826,-6.493195056915283
OUXGAIHLHUOONA-UHFFFAOYSA-N,OUXGAIHLHUOONA,CCc1ccc(NC(=O)c2ccccc2Br)cc1,geom_drugs,True,batch4,-5.782528400421143,0.2954853773117065,1.1900355815887451,2.71614670753479,2.961257219314575,0.8581505417823792,1.0,1.0,0.8888888955116272,0.0,2.307131052017212,0.0,0.0,2.2857608795166016,0.0,0.0,0.6629675626754761,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.2335024774074554,-5.782528400421143
OVCCKTVJNGWECO-UHFFFAOYSA-N,OVCCKTVJNGWECO,c1cc2c(cc1C1CCCCC1)c1c3n2CCN=C3CCC1,geom_drugs,True,batch4,-5.852815628051758,0.2533345818519592,3.2574265003204346,2.311250925064087,1.5979220867156982,1.029218673706055,1.0,1.0,0.5909090638160706,0.0,2.187847375869751,0.0,0.0,7.942595481872559,0.7131971716880798,0.0,0.1798457354307174,0.0,0.0,1.0,27.0,0.0,1.0,0.0,0.1279175281524658,-5.852815628051758
OVEHKGROSRNRCP-UHFFFAOYSA-N,OVEHKGROSRNRCP,CCC1CCCCN1C(=S)NC(=O)c1cccs1,geom_drugs,True,batch4,-4.761672496795654,0.2740612030029297,3.3797123432159424,4.3010663986206055,3.018589973449707,0.9087024927139282,1.0,0.953302562236786,0.6111111044883728,0.0,2.334108829498291,0.0,0.0,6.477290630340576,0.0,0.0,0.1745508015155792,0.0,0.0,10.0,22.0,2.0,1.0,0.0,0.2816233932971954,-4.761672496795654
OVKLGLWMXNGLOV-UHFFFAOYSA-N,OVKLGLWMXNGLOV,Cc1ccc2c(CN3CCOCC3)cc(=O)oc2c1,geom_drugs,True,batch4,-4.4757981300354,0.2753205001354217,4.025984287261963,5.033072471618652,2.666243076324463,0.8618208169937134,0.9491869807243348,0.8932783007621765,0.5789473652839661,1.0,1.8481448888778689,0.0,0.009837937541306,5.525305271148682,0.114932119846344,0.0760320276021957,0.3356552720069885,0.0,0.0,2.0,16.0,1.0,1.0,0.0,0.2425573468208313,-4.4757981300354
OVTBSTZJAQXFMX-UHFFFAOYSA-N,OVTBSTZJAQXFMX,CC1CC(C)(C)CC2(C1)NC(=S)N(c1ccccc1)N2,geom_drugs,True,batch4,-4.810392379760742,0.1540894359350204,5.401022434234619,6.534314155578613,2.592032194137573,1.0006881952285769,0.6337834596633911,0.5722878575325012,0.3499999940395355,1.0,1.837645530700684,0.0,0.0,5.828632354736328,0.2878561913967132,0.0,0.9728069305419922,0.0,0.0,1.0,11.0,1.0,0.0,0.0,0.1458182483911514,-4.810392379760742
OVTVITATUYGACO-UHFFFAOYSA-O,OVTVITATUYGACO,Cc1c(C)n(CC(O)C[NH+]2CCCCC2)c2ccccc12,geom_drugs,True,batch4,-5.277977466583252,0.2582226097583771,3.271336555480957,4.521781921386719,2.3373501300811768,1.049978494644165,1.0,1.0,0.5714285969734192,1.0,1.9634748697280884,0.0,0.0355552323162555,1.6931949853897097,0.2684087455272674,0.1254428029060363,1.0,0.0,0.0,7.0,24.0,3.0,2.0,0.0,0.2611995637416839,-5.277977466583252
OVWGAGKOPGNUGC-UHFFFAOYSA-N,OVWGAGKOPGNUGC,O=C(CCc1ccccc1)Nc1ccccc1,geom_drugs,True,batch4,-5.309932231903076,0.3399324119091034,2.128950595855713,1.441359281539917,1.9869505167007449,0.7896487712860107,1.0,1.0,0.7647058963775635,0.0,2.322432518005371,0.0,0.0,2.086061716079712,0.6256644129753113,0.0,1.0,1.0,0.4814383089542389,9.0,21.0,2.0,1.0,0.0,0.1414735913276672,-5.309932231903076
OVZJWODREFQSFQ-OVCLIPMQSA-N,OVZJWODREFQSFQ,C/C(=N\NC(=S)Nc1ccc(F)cc1)C1CC1,geom_drugs,True,batch4,-4.325244426727295,0.3147112429141998,3.898045063018799,4.0215044021606445,1.412471890449524,0.8014050126075745,0.9740513563156128,0.6501182317733765,0.5882353186607361,1.0,1.8627002239227293,0.0,0.0,3.204725503921509,0.5227630138397217,0.0,1.0,0.0,0.0,7.0,13.0,3.0,1.0,0.0,0.1414158344268798,-4.325244426727295
OWNVDQMMAGVGIL-UHFFFAOYSA-N,OWNVDQMMAGVGIL,CC(C)N=C(Nc1ccccc1)c1cccnc1,geom_drugs,True,batch4,-4.82594633102417,0.3539447486400604,3.437419891357422,2.669536828994751,1.7633118629455566,0.8484014272689819,1.0,0.9192217588424684,0.6111111044883728,1.0,2.036447048187256,0.0,0.1404077261686325,3.513038158416748,0.5750628709793091,0.1438899487257003,0.5422400236129761,0.0,0.0,6.0,17.0,1.0,0.0,0.0,0.1724131852388382,-4.82594633102417
OWTMVNXTSRLIBJ-UHFFFAOYSA-N,OWTMVNXTSRLIBJ,Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)n1,geom_drugs,True,batch4,-6.147588729858398,0.3168803453445434,0.4130785167217254,2.1163322925567627,3.18041467666626,0.822021484375,1.0,1.0,1.0,0.0,2.369637489318848,0.0,0.0,2.794144630432129,0.0,0.0,0.7367043495178223,0.0,0.0,5.0,17.0,4.0,1.0,0.0,0.1572752743959427,-6.147588729858398
OWWJCOWRPZOEHI-YVMONPNESA-N,OWWJCOWRPZOEHI,O=[N+]([O-])/C=C\c1ccc(N2CCCC2)c(F)c1,geom_drugs,True,batch4,-6.235739231109619,0.3709177076816559,0.9858602285385132,2.422282695770264,3.19939923286438,0.7504802942276001,1.0,1.0,0.8235294222831726,0.0,2.5042624473571777,0.0,0.0,5.6707634925842285,0.1863199770450592,0.0,0.5091833472251892,0.0,0.0,4.0,23.0,2.0,1.0,0.0,0.2106665074825287,-6.235739231109619
OXGJWTBAFKSYOI-HNQUOIGGSA-N,OXGJWTBAFKSYOI,O=C(/C=C/c1ccncc1)c1cc(Cl)ccc1O,geom_drugs,True,batch4,-5.684516906738281,0.3386751115322113,0.5243666768074036,2.201385736465454,3.111041784286499,0.7913118004798889,1.0,1.0,0.8888888955116272,0.0,2.196829080581665,0.0,0.0,2.224886417388916,0.0518412254750728,0.0,1.0,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.1480059176683426,-5.684516906738281
OXQRSNLENDFJRJ-UHFFFAOYSA-N,OXQRSNLENDFJRJ,CCc1cccc(CC)c1NC(=O)c1ccccc1,geom_drugs,True,batch4,-5.237707614898682,0.2363937050104141,4.102041244506836,5.224712371826172,2.1700809001922607,0.9085304737091064,0.8891026377677917,0.7457547783851624,0.5263158082962036,1.0,1.8017990589141848,0.0,0.0,4.466312408447266,0.192122146487236,0.0,0.9141281247138976,0.0,0.0,5.0,14.0,2.0,0.0,0.0,0.1657162010669708,-5.237707614898682
OXVBDWQZFXYFOC-UHFFFAOYSA-N,OXVBDWQZFXYFOC,FC(F)(F)c1ccc(NCCc2ccccc2)nc1,geom_drugs,True,batch4,-4.988418102264404,0.3191682994365692,0.7734766602516174,1.034160017967224,2.868724822998047,0.8228816986083984,1.0,1.0,0.8421052694320679,0.0,2.266202211380005,0.0,0.0063429572619497,4.756468772888184,0.2349097728729248,0.0116230929270386,0.6725418567657471,1.0,0.2699123024940491,6.0,22.0,2.0,1.0,0.0,0.1418058723211288,-4.988418102264404
OXVBHSXGJAFVAU-UHFFFAOYSA-N,OXVBHSXGJAFVAU,O=C(Nc1ccc(Cl)cn1)Nc1ccccc1F,geom_drugs,True,batch4,-5.92550802230835,0.3665206730365753,2.3742871284484863,3.4140913486480717,2.4133553504943848,0.7680573463439941,1.0,0.7445386648178101,0.7222222089767456,0.0,2.214881420135498,0.0,0.0216653086245059,3.2009146213531494,0.0,0.0433306284248828,0.3880810439586639,0.0,0.0,2.0,13.0,4.0,1.0,0.0,0.174408733844757,-5.92550802230835
OYARWQLRRIGPMG-XFXZXTDPSA-N,OYARWQLRRIGPMG,O=C1Nc2ccccc2S/C1=C\C(=O)N1CCCC1,geom_drugs,True,batch4,-6.748861312866211,0.2886527180671692,0.4140672087669372,1.9434404373168943,3.043789386749268,0.852215051651001,1.0,1.0,0.8947368264198303,1.0,2.075340509414673,0.0,0.0,3.4802722930908203,0.0,0.0,0.2830001711845398,0.0,0.0,5.0,18.0,4.0,2.0,0.0,0.3635687232017517,-6.748861312866211
OYEGHBUYBPRZRE-UHFFFAOYSA-N,OYEGHBUYBPRZRE,CCOC(=O)CNc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch4,-5.291446208953857,0.3502868711948395,0.6712154150009155,2.265876531600952,3.142699956893921,0.7844014167785645,1.0,0.9070757627487184,0.7777777910232544,0.0,2.316941976547241,0.0,0.014100169762969,3.1035349369049072,0.0,0.0282660201191902,0.9332302808761596,0.0,0.0,5.0,16.0,4.0,2.0,0.0,0.3479558825492859,-5.291446208953857
OYEOHKHOGJSXGY-XNTDXEJSSA-N,OYEOHKHOGJSXGY,CC1CCCC(C)N1/N=C/c1ccc(O)cc1,geom_drugs,True,batch4,-5.380969047546387,0.2647995948791504,3.075233697891236,3.4538795948028564,1.357439041137695,0.840028703212738,0.8768365383148193,0.6719930768013,0.5882353186607361,1.0,1.9322813749313357,0.0,0.0,3.645242929458618,0.1694821417331695,0.0,0.3453948199748993,1.0,0.4666072726249695,6.0,13.0,3.0,1.0,0.0,0.1730857938528061,-5.380969047546387
OYKHWISHEYHDKB-UHFFFAOYSA-N,OYKHWISHEYHDKB,Cc1ccccc1C(=O)Nc1cccc(C#N)c1,geom_drugs,True,batch4,-5.761753082275391,0.3367162644863128,1.508223533630371,3.040958881378174,2.8786089420318604,0.793921172618866,1.0,1.0,0.8333333134651184,0.0,2.295151948928833,0.0,0.0,2.50044584274292,0.0,0.0,0.6071019172668457,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.1751940250396728,-5.761753082275391
OYLCUBJGWXJMOR-UHFFFAOYSA-O,OYLCUBJGWXJMOR,Cc1c(C[NH+](C)C)c2c(n1C)C(=O)c1ccc(Br)cc1-2,geom_drugs,True,batch4,-4.330323219299316,0.1670699119567871,5.032317161560059,5.7253265380859375,1.876322627067566,0.9616917371749878,0.6233790516853333,0.6233790516853333,0.3499999940395355,0.0,2.3288190364837646,0.0,0.0006637857295572,7.51652193069458,0.0,0.1399718225002288,0.4984593689441681,0.0,0.0,0.0,10.0,0.0,1.0,0.0,0.1225438341498375,-4.330323219299316
OYOPDPNOZYCMMQ-UHFFFAOYSA-N,OYOPDPNOZYCMMQ,N=c1c2c(n(Cc3ccc(Cl)cc3)c3c1CCC3)CCC2,geom_drugs,True,batch4,-2.6866555213928223,0.1416892260313034,6.445330619812012,5.77353572845459,-0.3409973084926605,0.9845448136329652,0.5340782403945923,0.47258260846138,0.2857142984867096,0.0,2.176810503005981,0.0,0.0015328996814787,7.18124532699585,0.0,0.1612388342618942,1.0,0.0,0.0,4.0,9.0,1.0,1.0,0.0,0.1495541930198669,-2.6866555213928223
OYPVWDJEBCFMMT-UHFFFAOYSA-O,OYPVWDJEBCFMMT,CCOc1ccc(Cl)cc1C[NH+]1CCOCC1,geom_drugs,True,batch4,-4.739872932434082,0.2848940789699554,3.2517566680908203,4.32476806640625,1.9906738996505735,0.8562580943107605,1.0,0.8852009773254395,0.6470588445663452,2.0,1.9339946508407595,0.0,0.0186977218836545,5.488178730010986,0.1244640126824379,0.1384472697973251,0.6240553259849548,0.0,0.0,4.0,16.0,2.0,2.0,0.0,0.2683729231357574,-4.739872932434082
OYQUZMARTWRXNU-UHFFFAOYSA-N,OYQUZMARTWRXNU,CS(=O)(=O)N(Cc1ccccc1F)c1ccccc1,geom_drugs,True,batch4,-5.978946685791016,0.2927441298961639,1.7738494873046875,3.2342655658721924,2.258225440979004,0.8635125160217285,1.0,1.0,0.8421052694320679,0.0,2.2712581157684326,0.0,0.0,3.144476890563965,0.0,0.0,0.8259404301643372,0.0,0.0,6.0,23.0,3.0,0.0,0.0,0.5339773893356323,-5.978946685791016
OYQXGZZCMKOOAQ-UHFFFAOYSA-O,OYQXGZZCMKOOAQ,Cc1cccc(Cl)c1OCCC[NH+]1CCOCC1,geom_drugs,True,batch4,-5.59630823135376,0.3028557300567627,2.1909403800964355,3.296374082565308,1.928018808364868,0.913749098777771,1.0,1.0,0.7222222089767456,1.0,2.0912065505981445,0.0,0.0898152142763137,4.409785270690918,0.4616349041461944,0.1294959187507629,1.0,0.0,0.0,7.0,23.0,2.0,3.0,0.0,0.1258105337619781,-5.59630823135376
OZJZAHYJFKHRHA-UHFFFAOYSA-N,OZJZAHYJFKHRHA,N=c1c2c(n(Cc3ccc(Cl)cc3Cl)c3c1CCC3)CCCC2,geom_drugs,True,batch4,-5.184331893920898,0.2408434301614761,3.840679407119751,5.034292221069336,2.3830208778381348,1.0961720943450928,1.0,0.9946349859237672,0.52173912525177,1.0,2.0934441089630127,0.0,4.161702236160636e-06,9.458465576171877,0.0,0.1489208489656448,0.083845280110836,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.2769420444965362,-5.184331893920898
OZMXFXOHCUEEPD-UHFFFAOYSA-N,OZMXFXOHCUEEPD,CCOC(=O)c1sc(N)nc1-c1ccccc1,geom_drugs,True,batch4,-4.191679000854492,0.2984523475170135,3.993221759796143,4.936828136444092,2.0957231521606445,0.7734193801879883,0.7813069820404053,0.7198113203048706,0.529411792755127,0.0,2.278609275817871,0.0,0.0013589299051091,6.574339389801025,0.0,0.0468235462903976,0.1944539099931717,0.0,0.0,3.0,13.0,1.0,1.0,0.021708333864808,0.1468659192323684,-4.191679000854492
OZONQMSEVPSFDX-UHFFFAOYSA-N,OZONQMSEVPSFDX,CCc1ccccc1NC1=CC(=O)CC(C)(C)C1,geom_drugs,True,batch4,-6.309948921203613,0.2698088884353637,1.9302864074707031,3.2732622623443604,2.661738395690918,0.8926738500595093,1.0,1.0,0.8888888955116272,1.0,1.8013877868652344,0.0,0.0,5.940374374389648,0.2243067622184753,0.0,1.0,0.0,0.0,8.0,28.0,1.0,2.0,0.0,0.265338659286499,-6.309948921203613
OZOSCYRCHSTZNX-UHFFFAOYSA-N,OZOSCYRCHSTZNX,Cc1ccccc1NC(=O)N(C(C)C)C(C)C,geom_drugs,True,batch4,-5.419966697692871,0.3012570738792419,1.4117122888565063,1.5179073810577393,2.9993391036987305,0.8740931749343872,1.0,1.0,0.8235294222831726,0.0,2.3017220497131348,0.0,0.0301966238766908,2.006720542907715,0.4515854120254516,0.043108019977808,1.0,0.0,0.0,9.0,22.0,3.0,2.0,0.0,0.1973455846309662,-5.419966697692871
OZQAPPQULULNIX-UHFFFAOYSA-N,OZQAPPQULULNIX,CC(=O)N1CCN=C1SCc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,-5.432090759277344,0.2876860201358795,0.5622549057006836,2.2091009616851807,3.05255389213562,0.8841863870620728,1.0,1.0,0.800000011920929,1.0,2.028804302215576,0.0,0.0321130380034446,2.6819164752960205,0.0,0.0686836987733841,0.8283097743988037,0.0,0.0,5.0,20.0,2.0,0.0,0.0,0.1720647811889648,-5.432090759277344
OZQGKCSLYNOXSK-UHFFFAOYSA-N,OZQGKCSLYNOXSK,C=C1CN(Cc2ccccc2)S(=O)(=O)c2ccccc21,geom_drugs,True,batch4,-5.264011859893799,0.2755727767944336,3.379974603652954,3.646474599838257,1.3503618240356443,0.9042294025421144,1.0,0.8714034557342529,0.6000000238418579,0.0,2.380628824234009,0.0,0.0,4.9627532958984375,0.1645468175411224,0.0,0.9090210795402528,0.0,0.0,4.0,17.0,2.0,0.0,0.0,0.12774159014225,-5.264011859893799
OZYYUZYHDXJSPP-UHFFFAOYSA-N,OZYYUZYHDXJSPP,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCNCC1,geom_drugs,True,batch4,-6.551949501037598,0.3816152215003967,0.5196172595024109,2.0227155685424805,3.2664575576782227,0.8219641447067261,1.0,1.0,0.9411764740943908,0.0,2.1921732425689697,0.0,0.1437711715698242,3.639486789703369,0.6794815063476562,0.1508838236331939,0.075604572892189,0.0,0.0,9.0,22.0,4.0,1.0,0.0,0.1960919797420501,-6.551949501037598
PABJUNGANLXHMX-UHFFFAOYSA-N,PABJUNGANLXHMX,O=c1cc(CN2CCCCCC2)nc2sccn12,geom_drugs,True,batch4,-6.895534515380859,0.3090303838253021,1.9552515745162964,3.504533290863037,2.5202767848968506,0.8500931859016418,1.0,0.8714034557342529,0.7777777910232544,0.0,2.2659835815429688,0.0,0.0204701647162437,5.350518226623535,0.0,0.1300992518663406,0.3659667372703552,0.0,0.0,3.0,17.0,4.0,0.0,0.0,0.1321965903043747,-6.895534515380859
PAGPVSQZNPBQLP-UHFFFAOYSA-N,PAGPVSQZNPBQLP,COc1cccc(C(=O)Nc2nc(C)cs2)c1,geom_drugs,True,batch4,-4.930012226104736,0.3537847697734833,1.4161587953567505,3.034606695175171,2.6493990421295166,0.7718136310577393,1.0,0.86733478307724,0.8235294222831726,0.0,2.383053064346313,0.0,0.0,3.0984065532684326,0.0,0.0,0.4045220613479614,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.1746126860380172,-4.930012226104736
PAKRZLMYMVOYMJ-UHFFFAOYSA-N,PAKRZLMYMVOYMJ,CC12CN3CC(C)(CN(C1)C3c1ccc(Br)cc1)C2,geom_drugs,True,batch4,-5.728389739990234,0.2649460732936859,3.172374963760376,3.990124940872192,1.8240768909454343,0.942824363708496,1.0,1.0,0.7368420958518982,1.0,1.803884506225586,0.0,0.0228107273578643,5.189588069915772,0.0,0.1227308064699173,0.0877641513943672,0.0,0.0,4.0,20.0,2.0,0.0,0.0,0.1616550981998443,-5.728389739990234
PAUYIMMORLESDR-UHFFFAOYSA-N,PAUYIMMORLESDR,CCc1c(-c2ccccc2)[n+](=O)c2c(n1[O-])CCC2,geom_drugs,True,batch4,-5.359135627746582,0.31728595495224,3.686688661575317,4.018594264984131,1.336499571800232,0.8603297472000122,1.0,0.8932783007621765,0.6842105388641357,0.0,2.1523125171661377,0.0,0.050952062010765,5.446374893188477,0.6094356775283813,0.1799061149358749,1.0,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.1360625326633453,-5.359135627746582
PAXDYIXKAQKWHO-UHFFFAOYSA-N,PAXDYIXKAQKWHO,CC1CCN(C(=S)NC(=O)c2cccs2)CC1,geom_drugs,True,batch4,-5.0242462158203125,0.3013418316841125,3.682971954345703,3.7340400218963614,0.8597193360328674,0.8473691940307617,1.0,0.9014156460762024,0.6470588445663452,0.0,2.163191318511963,0.0,0.0,5.248027324676514,0.387079119682312,0.0,0.2844574451446533,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1691363602876663,-5.0242462158203125
PAXRPWSXCPTPCA-QINSGFPZSA-N,PAXRPWSXCPTPCA,Cc1cccc(C)c1NC(=O)/N=C1/CCCN1C,geom_drugs,True,batch4,-5.788772106170654,0.32017982006073,3.266730785369873,4.228686332702637,2.3321404457092285,0.8579211235046387,1.0,0.8973469734191895,0.6666666865348816,0.0,2.1602845191955566,0.0,0.0546103119850158,4.435000419616699,0.3550017476081848,0.0799602195620536,0.6385098099708557,0.0,0.0,7.0,18.0,3.0,0.0,0.0,0.2325192540884018,-5.788772106170654
PAXRPWSXCPTPCA-UHFFFAOYSA-N,PAXRPWSXCPTPCA,Cc1cccc(C)c1NC(=O)N=C1CCCN1C,geom_drugs,True,batch4,-5.788772106170654,0.3191680312156677,3.266730785369873,4.228686332702637,2.3321404457092285,0.859870970249176,1.0,0.8973469734191895,0.6666666865348816,0.0,2.1602845191955566,0.0,0.0546103119850158,4.435000419616699,0.3550017476081848,0.0799602195620536,0.6385098099708557,0.0,0.0,7.0,18.0,3.0,0.0,0.0,0.2325192540884018,-5.788772106170654
PAXWRKNFOCXVFX-UHFFFAOYSA-N,PAXWRKNFOCXVFX,Cc1nc(-c2ccccc2OC(F)(F)F)[nH]c(=O)c1Cl,geom_drugs,True,batch4,-5.1401543617248535,0.3235593140125274,3.184137344360352,3.508923292160034,1.3726792335510254,0.8145663142204285,1.0,0.7814270853996277,0.6499999761581421,0.0,2.2517223358154297,0.0,0.0036939261481165,4.871092319488525,0.6289923787117004,0.0074248104356229,0.744032621383667,0.0,0.0,4.0,13.0,4.0,2.0,0.0,0.129625603556633,-5.1401543617248535
PBBMHDQZZBVLCA-UHFFFAOYSA-N,PBBMHDQZZBVLCA,CC(C)n1c(=O)c2c(O)cc(=O)oc2c2ccccc21,geom_drugs,True,batch4,-3.726483821868897,0.2591934204101562,4.826309680938721,5.296442985534668,1.2496604919433594,0.8409749269485474,0.7359452843666077,0.5422756671905518,0.5,0.0,2.1200878620147705,0.0,0.0448356829583644,3.552779197692871,0.3314736783504486,0.0462525933980941,0.9051011800765992,1.0,0.3163582682609558,2.0,7.0,3.0,2.0,0.1243999972939491,0.3446291387081146,-3.726483821868897
PBKANRDRZYZADH-BQYQJAHWSA-N,PBKANRDRZYZADH,O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1,geom_drugs,True,batch4,-5.354381084442139,0.3054796159267425,4.067117691040039,4.072569847106934,0.7064629793167114,0.8094050288200378,1.0,0.86733478307724,0.6315789222717285,2.0,1.968889832496643,0.0,0.0,4.849878311157227,0.3046953380107879,0.0,1.0,0.0,0.0,6.0,15.0,2.0,2.0,0.0,0.1479678750038147,-5.354381084442139
PBLJMEYPQQDGOA-UHFFFAOYSA-N,PBLJMEYPQQDGOA,O=C(NC1CCCCC1)Sc1ccc(Cl)cc1,geom_drugs,True,batch4,-5.976710319519043,0.2976894080638885,0.4768512547016144,2.0670480728149414,3.075881242752075,0.8539928197860718,1.0,1.0,0.8235294222831726,0.0,2.297381639480591,0.0,0.0,2.5243911743164062,0.0,0.0,0.5625959038734436,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1451044380664825,-5.976710319519043
PBLVVYSRYXOMHL-UHFFFAOYSA-N,PBLVVYSRYXOMHL,Cc1cc(Cl)ccc1NC(=O)CN1CCCC1,geom_drugs,True,batch4,-6.366407871246338,0.3628376722335815,0.3803524672985077,1.994064211845398,3.19216537475586,0.8312544822692871,1.0,1.0,0.8823529481887817,0.0,2.341923236846924,0.0,0.115326315164566,3.2321691513061523,0.523493766784668,0.1153561547398567,1.0,0.0,0.0,4.0,23.0,3.0,2.0,0.0,0.1715809851884842,-6.366407871246338
PBMZKPGBDXRROD-UHFFFAOYSA-N,PBMZKPGBDXRROD,O=C(Nc1ccc2c(c1)OCCO2)c1cccs1,geom_drugs,True,batch4,-5.740401268005371,0.3377638459205627,2.569715738296509,3.598893880844116,3.085711479187012,0.7794695496559143,1.0,0.8454599976539612,0.7222222089767456,1.0,1.9460256099700928,0.0,0.0,5.36482572555542,0.1703582555055618,0.0,0.6199403405189514,0.0,0.0,4.0,16.0,4.0,2.0,0.0,0.1400944888591766,-5.740401268005371
PBOHESJEVQYCEV-UHFFFAOYSA-N,PBOHESJEVQYCEV,CC(C)CCn1c(C(C)O)nc2ccccc21,geom_drugs,True,batch4,-6.0869622230529785,0.29567551612854,2.674755334854126,3.9309332370758057,2.171215534210205,0.8398852944374084,1.0,1.0,0.7647058963775635,1.0,2.08425235748291,0.0,0.0,5.352597236633301,0.0,0.0,0.7570838928222656,0.0,0.0,4.0,21.0,2.0,2.0,0.0,0.133193239569664,-6.0869622230529785
PBOSUJQHYYRGHM-UHFFFAOYSA-N,PBOSUJQHYYRGHM,CC(C)c1ncc(C(O)c2ccccc2)n1C,geom_drugs,True,batch4,-6.789132595062256,0.3833279609680176,1.2319254875183103,1.154023051261902,2.664979696273804,0.8203297257423401,1.0,1.0,0.8823529481887817,1.0,1.9855527877807615,0.0,0.167391300201416,3.4782257080078125,0.5799995064735413,0.1706622689962387,0.3287886381149292,1.0,0.6399984955787659,9.0,23.0,3.0,1.0,0.0,0.1333304196596145,-6.789132595062256
PBVNPAXBMIYDQZ-UHFFFAOYSA-N,PBVNPAXBMIYDQZ,Cc1ccc(NC(=S)NCc2cccn2C)cc1,geom_drugs,True,batch4,-5.627645969390869,0.2780250310897827,2.3648576736450195,3.77270770072937,2.313448905944824,0.8733189702033997,1.0,0.9970521926879884,0.7777777910232544,1.0,1.9896801710128784,0.0,0.0,3.1549763679504395,0.50152188539505,0.0,0.8747445940971375,0.0,0.0,9.0,20.0,3.0,3.0,0.0,0.1370141357183456,-5.627645969390869
PBVULLRINDWBNR-UHFFFAOYSA-N,PBVULLRINDWBNR,CC(C)(C)NC(=O)N1CCn2cccc2C1c1ccccc1F,geom_drugs,True,batch4,-4.51948356628418,0.2319091111421585,4.34848165512085,3.347388982772827,1.5344910621643066,1.0605591535568235,0.9972473382949828,0.8742560744285583,0.47826087474823,3.0,1.9881620407104488,0.0,0.0240064226090908,4.697418689727783,0.5515874028205872,0.0420511625707149,0.1127527803182601,0.0,0.0,7.0,18.0,2.0,3.0,0.0,0.1968224942684173,-4.51948356628418
PCPKDGXBGYQAOT-UHFFFAOYSA-N,PCPKDGXBGYQAOT,S=C(NCc1ccccc1Cl)NC1CCCC1,geom_drugs,True,batch4,-6.246096134185791,0.2900206446647644,0.968997597694397,2.4259369373321533,3.0774741172790527,0.8690752983093262,1.0,1.0,0.8235294222831726,0.0,2.231971979141236,0.0,0.0,2.972466468811035,0.0,0.0,0.6300300359725952,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.2404191941022873,-6.246096134185791
PDAGOZUXRAONKQ-UHFFFAOYSA-N,PDAGOZUXRAONKQ,CNC(=S)N1N=C(c2cccs2)CC1c1ccc(F)cc1,geom_drugs,True,batch4,-5.721933841705322,0.2278731018304824,3.97786545753479,2.748610496520996,0.7986814975738525,0.9626953601837158,0.9084870219230652,0.6979365348815918,0.4761904776096344,1.0,2.05539870262146,0.0,0.0,4.635392189025879,0.5853757858276367,0.0,0.2219626456499099,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1757164746522903,-5.721933841705322
PDAMPHVPUCYNNK-UHFFFAOYSA-N,PDAMPHVPUCYNNK,CC1CN(C(=S)Nc2ccccc2C(F)(F)F)CC(C)O1,geom_drugs,True,batch4,-5.306655406951904,0.2661824822425842,2.491387128829956,1.855900764465332,2.58298921585083,0.9584229588508606,1.0,0.9455856084823608,0.7142857313156128,0.0,2.3363935947418213,0.0,0.0103761842474341,2.957639455795288,0.5837173461914062,0.0105296792462468,0.6260629892349243,1.0,0.9374256730079652,12.0,17.0,2.0,2.0,0.0,0.409818559885025,-5.306655406951904
PDDZIKHNUPMLDS-DHIUTWEWSA-O,PDDZIKHNUPMLDS,CN1CCc2c(c3c(n2C)CC[NH+](C)[C@@H]3c2cccnc2)[C@H]1c1cccnc1,geom_drugs,True,batch4,-2.8149960041046143,0.1577314138412475,5.945234775543213,5.283563613891602,1.0133401155471802,1.2947670221328735,0.5340782403945923,0.47258260846138,0.2142857164144516,0.0,2.1548993587493896,0.0,0.0537943467497825,5.075161457061768,0.343806117773056,0.12957064807415,0.5024644136428833,0.0,0.0,6.0,9.0,1.0,2.0,0.0,0.35017791390419,-2.8149960041046143
PDIXWXRVZLZMKD-UHFFFAOYSA-N,PDIXWXRVZLZMKD,CC1(C)CC2(CCO1)N1CC3(C)CN2CC(C)(C1)C3O,geom_drugs,True,batch4,-5.932938098907471,0.3000702857971191,3.6835224628448486,4.331326961517334,1.685133457183838,0.9956989288330078,1.0,1.0,0.699999988079071,1.0,1.9098658561706543,0.0,0.1197905391454696,3.013580322265625,0.7336736917495728,0.1208358183503151,1.0,0.0,0.0,8.0,27.0,3.0,2.0,0.0,0.1379466503858566,-5.932938098907471
PDOPQVBMUMHBGQ-UHFFFAOYSA-N,PDOPQVBMUMHBGQ,Cn1cccc1C(=O)NCCc1ccccc1,geom_drugs,True,batch4,-5.225897312164307,0.3343084752559662,1.5670652389526367,2.928226947784424,2.8891143798828125,0.7971612811088562,1.0,1.0,0.7647058963775635,0.0,2.40994644165039,0.0,0.0,2.706822395324707,0.0,0.0,0.4132604002952575,0.0,0.0,8.0,21.0,3.0,2.0,0.0,0.1402765810489654,-5.225897312164307
PEBXETPRCGPURQ-UHFFFAOYSA-O,PEBXETPRCGPURQ,Cc1nc2ccc([NH2+]C3=NCCCCC3)cc2s1,geom_drugs,True,batch4,-5.044648170471191,0.3488962948322296,1.6422860622406006,3.182431936264038,2.561514139175415,0.864802896976471,1.0,0.9192217588424684,0.7777777910232544,0.0,2.257197856903076,0.0,0.1262107044458389,3.7829434871673584,0.3765981495380401,0.137401670217514,0.3792384564876556,0.0,0.0,3.0,17.0,3.0,0.0,0.0,0.0668999180197715,-5.044648170471191
PEECVRVLAKJKOM-UHFFFAOYSA-N,PEECVRVLAKJKOM,Cc1ccc2oc(=O)cc(CN3CCCCC3)c2c1,geom_drugs,True,batch4,-4.621172904968262,0.3110631704330444,4.190940380096436,3.511350631713867,1.1884080171585083,0.8871111273765564,0.9888547658920288,0.9014156460762024,0.4736842215061188,0.0,2.333935022354126,0.0,0.0707238465547561,3.666973114013672,0.4975230395793915,0.0746864601969719,0.2848221063613891,0.0,0.0,11.0,20.0,1.0,1.0,0.0,0.1357560157775879,-4.621172904968262
PEQBWSMHCRJRLQ-UHFFFAOYSA-N,PEQBWSMHCRJRLQ,O=c1[nH]c2ccccc2n1CCC1CCCCC1,geom_drugs,True,batch4,-6.57356071472168,0.2928882241249084,1.3005989789962769,2.7158944606781006,2.696613073348999,0.8608745336532593,1.0,1.0,0.9444444179534912,1.0,1.8615403175354004,0.0,0.0195771753787994,3.728792905807495,0.2613109052181244,0.0419893935322761,1.0,0.0,0.0,10.0,30.0,3.0,1.0,0.0,0.1765969842672348,-6.57356071472168
PEUDTGQBHWMHRS-UHFFFAOYSA-N,PEUDTGQBHWMHRS,O=C(CN1CCNCC1)Nc1ccccc1Cl,geom_drugs,True,batch4,-6.697190284729004,0.3439720571041107,0.3278694152832031,1.7130379676818848,3.2143120765686035,0.8163440823554993,1.0,1.0,0.9411764740943908,0.0,2.2424018383026123,0.0,0.0517524294555187,5.281345844268799,0.4651699960231781,0.1528522074222564,0.1648183912038803,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.2100842744112014,-6.697190284729004
PEWZEBAJUXAQDH-UHFFFAOYSA-N,PEWZEBAJUXAQDH,Cc1cccc(NC(=S)NCc2cccs2)c1,geom_drugs,True,batch4,-4.484608173370361,0.2961880266666412,3.376585960388184,2.746452808380127,1.4145642518997192,0.833548367023468,0.946696639060974,0.7716982960700989,0.5882353186607361,0.0,2.36914587020874,0.0,0.0,2.9471452236175537,0.7252365350723267,0.0,0.4575076997280121,0.0,0.0,1.0,15.0,1.0,2.0,0.0,0.3698688745498657,-4.484608173370361
PFIFUPREXYRZHG-UHFFFAOYSA-N,PFIFUPREXYRZHG,Cc1cccc(NC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)c1C,geom_drugs,True,batch4,-5.884505748748779,0.2501682341098785,3.095020055770874,3.6848666667938232,1.6816660165786743,1.1644731760025024,1.0,1.0,0.5600000023841858,0.0,2.1746060848236084,0.0,0.0,5.663024425506592,0.5482814311981201,0.0,1.0,0.0,0.0,8.0,22.0,2.0,3.0,0.0,0.2070941179990768,-5.884505748748779
PFZUPKRISONTCC-UHFFFAOYSA-N,PFZUPKRISONTCC,COc1cccc(NC(=O)c2ccn(C)n2)c1,geom_drugs,True,batch4,-5.234388828277588,0.3697815537452698,1.9045312404632568,3.2825043201446533,2.712022542953491,0.7518852949142456,1.0,0.9192217588424684,0.8235294222831726,0.0,2.321815013885498,0.0,0.0,2.936604261398315,0.0,0.0,0.4250029027462005,0.0,0.0,4.0,17.0,4.0,0.0,0.0,0.1169215515255928,-5.234388828277588
PGDNUNPWXARWPU-UHFFFAOYSA-N,PGDNUNPWXARWPU,O=S(=O)(Cc1ccccc1)Nc1cccc(F)c1,geom_drugs,True,batch4,-6.232024192810059,0.320990115404129,1.219865322113037,2.8101727962493896,2.86220932006836,0.8016917705535889,1.0,0.94516521692276,0.7777777910232544,1.0,2.013260126113892,0.0,0.0,2.420717000961304,0.0,0.0,0.8619024753570557,0.0,0.0,4.0,18.0,3.0,0.0,0.0,0.1288088709115982,-6.232024192810059
PGTVWKLGGCQMBR-FLBATMFCSA-N,PGTVWKLGGCQMBR,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,geom_drugs,True,batch4,-6.481696128845215,0.2400176078081131,1.9751962423324585,1.4650903940200806,2.388313770294189,1.2482293844223022,1.0,1.0,0.75,1.0,2.086901903152466,0.0,0.0,4.95099687576294,0.1409065425395965,0.0,0.0844237208366394,0.0,0.0,15.0,41.0,1.0,1.0,0.0,0.4520881772041321,-6.481696128845215
PHEYITKTECGDDX-UHFFFAOYSA-N,PHEYITKTECGDDX,Cn1c(=O)n(C)c2cc(NC(=O)CCl)ccc21,geom_drugs,True,batch4,-5.670327663421631,0.3672734797000885,3.013251543045044,3.482728242874145,1.459020495414734,0.7668530344963074,1.0,0.8973469734191895,0.7058823704719543,0.0,2.1241283416748047,0.0,0.0212020128965377,1.4850324392318726,0.5463501811027527,0.0442287288606166,0.7088721990585327,0.0,0.0,10.0,17.0,3.0,1.0,0.0,0.2802903950214386,-5.670327663421631
PHGNEFRAUMYAQJ-UHFFFAOYSA-N,PHGNEFRAUMYAQJ,O=C(Nc1ccccc1)N1CCC(=S)Nc2ccccc21,geom_drugs,True,batch4,-3.98260760307312,0.2286058515310287,4.242752552032471,5.345413684844971,2.208502054214477,0.9379785060882568,0.8209277987480164,0.6719930768013,0.4285714328289032,0.0,2.1606407165527344,0.0,0.0168352760374546,4.649558067321777,0.4153818488121032,0.0284680109471082,0.3770052790641784,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.176151305437088,-3.98260760307312
PHGOCHSYEFNMQT-UHFFFAOYSA-N,PHGOCHSYEFNMQT,CC(=O)Nc1ccc(N2CC(C)(C)C2=O)cc1,geom_drugs,True,batch4,-6.130472183227539,0.3365234732627868,2.600418329238892,3.763828754425049,2.1122162342071533,0.7941792011260986,1.0,1.0,0.7647058963775635,0.0,2.6422715187072754,0.0,0.0,2.460231065750122,0.0,0.0,0.4839038252830505,0.0,0.0,4.0,22.0,2.0,0.0,0.0,0.1397559940814972,-6.130472183227539
PHNPJMNJTLYYAU-UHFFFAOYSA-N,PHNPJMNJTLYYAU,CC(C)=NNc1nc(-c2ccccc2)c(C)s1,geom_drugs,True,batch4,-5.630805969238281,0.2995974421501159,3.7669715881347656,4.554726600646973,1.470263957977295,0.8175197243690491,0.9588425755500792,0.8714034557342529,0.5882353186607361,1.0,1.8046611547470093,0.0,0.0,5.7889933586120605,0.2686116099357605,0.0,0.7408432960510254,0.0,0.0,2.0,17.0,1.0,1.0,0.0,0.1353397816419601,-5.630805969238281
PHSJJLICQTWSOW-UHFFFAOYSA-N,PHSJJLICQTWSOW,CC(=O)Nc1cc(C(C)C)c(O)c(C(C)C)c1,geom_drugs,True,batch4,-5.873032569885254,0.2733208835124969,3.877309560775757,3.099980354309082,1.9087817668914795,0.8623656034469604,1.0,0.9711086750030518,0.6470588445663452,2.0,1.9401885271072388,0.0,0.0,3.3885762691497803,0.4654457569122314,0.0,0.2655009925365448,0.0,0.0,4.0,19.0,1.0,2.0,0.0,0.2379444241523742,-5.873032569885254
PHZLPPXHFATYTA-UHFFFAOYSA-N,PHZLPPXHFATYTA,CCCNC(=O)c1cc2ccccc2c(=O)o1,geom_drugs,True,batch4,-4.55758810043335,0.3709549307823181,2.9948580265045166,3.828792572021485,1.8795329332351685,0.7547240257263184,1.0,0.9711086750030518,0.7647058963775635,0.0,2.468952417373657,0.0,0.0077064442448318,5.330680847167969,0.2465972751379013,0.0479497835040092,0.587861955165863,0.0,0.0,8.0,19.0,3.0,2.0,0.0,0.1352096199989318,-4.55758810043335
PIALZYNUNCIZLT-VAWYXSNFSA-N,PIALZYNUNCIZLT,Cc1ccc(S(=O)(=O)/C=C/c2ccccc2)cc1,geom_drugs,True,batch4,-5.914155960083008,0.3065305054187774,0.782629132270813,2.158635377883911,3.3221540451049805,0.838451623916626,1.0,1.0,0.8333333134651184,0.0,2.404725790023804,0.0,0.0,2.993741989135742,0.0,0.0,0.6215214133262634,0.0,0.0,10.0,19.0,2.0,0.0,0.0,0.2144815325736999,-5.914155960083008
PIEITWHBCBZMKX-UHFFFAOYSA-N,PIEITWHBCBZMKX,NC(=O)c1ccccc1N=Cc1ccccn1,geom_drugs,True,batch4,-5.768431663513184,0.3626969158649444,3.13175106048584,4.191319465637207,2.0061845779418945,0.7346810102462769,0.956185221672058,0.7457547783851624,0.6470588445663452,1.0,1.774739384651184,0.0,0.0,6.081558227539063,0.134871244430542,0.0,0.5545058846473694,0.0,0.0,3.0,14.0,3.0,1.0,0.1042499989271164,0.1295708417892456,-5.768431663513184
PIFDRBGCMLGBSP-UHFFFAOYSA-N,PIFDRBGCMLGBSP,CC1=[N+]([O-])C(C)(C)C(c2ccc(Br)cc2)=[N+]1[O-],geom_drugs,True,batch4,-6.4273295402526855,0.2795300483703613,3.620884418487549,4.516276836395264,1.9637433290481567,0.8081433773040771,0.7845799326896667,0.7230842709541321,0.529411792755127,1.0,1.731526255607605,0.0,0.0378147736191749,5.208025932312012,0.4358015060424804,0.1036212146282196,0.4829645752906799,1.0,0.3331871032714844,4.0,12.0,1.0,0.0,0.0,0.1327650547027588,-6.4273295402526855
PIMOKRKXBVBGIP-UHFFFAOYSA-N,PIMOKRKXBVBGIP,COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1,geom_drugs,True,batch4,-5.378061294555664,0.3953446745872497,1.9643718004226685,3.115450143814087,2.785435676574707,0.758250892162323,1.0,0.8195165395736694,0.7058823704719543,1.0,1.8046599626541135,0.0,0.0904543474316597,2.723484754562378,0.6745679378509521,0.0957376882433891,0.9037169814109802,0.0,0.0,2.0,14.0,3.0,2.0,0.0,0.1210457310080528,-5.378061294555664
PJOSGGCYLRZVNE-UHFFFAOYSA-N,PJOSGGCYLRZVNE,O=C(Cc1ccc(Br)cc1)NC1CCCCC1,geom_drugs,True,batch4,-5.4466233253479,0.2915639281272888,0.6040000915527344,2.195802927017212,2.967126846313477,0.8658924698829651,1.0,1.0,0.8823529481887817,0.0,2.3030786514282227,0.0,0.0,2.590697765350342,0.0,0.0,0.6520638465881348,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1638797968626022,-5.4466233253479
PJPAFLGFCXGCRU-UHFFFAOYSA-N,PJPAFLGFCXGCRU,CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2ccccc21,geom_drugs,True,batch4,-7.067829132080078,0.2501231431961059,1.286385416984558,1.473618745803833,2.8074467182159424,1.1767741441726685,1.0,1.0,0.7200000286102295,0.0,2.2011640071868896,0.0,0.0,3.2955172061920166,0.427863210439682,0.0,0.7966312766075134,0.0,0.0,11.0,26.0,2.0,1.0,0.0,0.3884448409080505,-7.067829132080078
PJTKVZKIMMJIAD-UHFFFAOYSA-N,PJTKVZKIMMJIAD,O=C(NC(=S)N1CCOCC1)c1ccccc1Cl,geom_drugs,True,batch4,-4.401494979858398,0.2632258236408233,3.6347079277038574,4.923869609832764,2.5506184101104736,0.848917543888092,0.85101318359375,0.7076653242111206,0.5555555820465088,0.0,2.356839179992676,0.0,0.0,3.932575225830078,0.0,0.0,0.3806618452072143,0.0,0.0,4.0,12.0,2.0,0.0,0.0,0.2870033979415893,-4.401494979858398
PJYBUICYYNMFCO-UHFFFAOYSA-N,PJYBUICYYNMFCO,Clc1ccc(C[n+]2cc(-c3ccccc3)n3c2CCCCC3)c(Cl)c1,geom_drugs,True,batch4,-5.205937385559082,0.2500945031642914,4.628468990325928,4.292526721954346,0.3141263723373413,1.1870107650756836,1.0,0.94516521692276,0.4799999892711639,0.0,2.332815408706665,0.0,0.0,5.299605369567871,0.2767415046691894,0.0,0.6713599562644958,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.1294229328632354,-5.205937385559082
PJZVXHILLZKMEX-UHFFFAOYSA-N,PJZVXHILLZKMEX,CC(=O)Nc1ccc(Cc2ccncc2)cc1,geom_drugs,True,batch4,-5.911818504333496,0.341292530298233,0.5837278366088867,1.1672638654708862,3.053112506866455,0.7749677300453186,1.0,1.0,0.9411764740943908,1.0,1.8325101137161253,0.0,0.0,5.117649555206299,0.2266614288091659,0.0,0.6273226141929626,0.0,0.0,5.0,21.0,3.0,1.0,0.0,0.1640013009309768,-5.911818504333496
PKEFJBLEUYAKIY-UHFFFAOYSA-N,PKEFJBLEUYAKIY,C#CCNC(=O)C(C)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch4,-5.698309898376465,0.31605264544487,0.7317602038383484,1.203930139541626,3.1267731189727783,0.8304516077041626,1.0,1.0,0.8947368264198303,0.0,2.3485186100006104,0.0,0.0102394148707389,3.9291043281555176,0.7134886980056763,0.0116947824135422,0.4131502211093902,0.0,0.0,1.0,21.0,3.0,0.0,0.0,0.2516249716281891,-5.698309898376465
PKIUGZHCULIPDQ-UHFFFAOYSA-O,PKIUGZHCULIPDQ,COCC(C)[NH2+]Cc1cccc2ccccc12,geom_drugs,True,batch4,-4.315808296203613,0.3628358542919159,4.194323539733887,4.257226943969727,0.9568799138069152,0.8415483832359314,0.9969452023506165,0.8276538848876953,0.529411792755127,0.0,2.1460680961608887,0.0,0.130901962518692,3.307333707809448,0.595391035079956,0.1312795132398605,0.99434494972229,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1717486679553985,-4.315808296203613
PKSGFGUEIRRUFZ-UHFFFAOYSA-N,PKSGFGUEIRRUFZ,CCC(=C/c1sc2ccc3ccccc3c2[n+]1C)/C=C1\Sc2ccc3ccccc3c2N1C,geom_drugs,True,batch4,-3.1154491901397705,0.1983932703733444,6.472880840301514,6.5725998878479,1.9203358888626096,1.497777819633484,0.7935730814933777,0.7935730814933777,0.2727272808551788,0.0,2.158858299255371,0.0,0.0,9.283086776733398,0.2364277988672256,0.0,0.7793707847595215,0.0,0.0,2.0,14.0,0.0,0.0,0.0,0.14850814640522,-3.1154491901397705
PKYMXTYLQVXTMD-UHFFFAOYSA-N,PKYMXTYLQVXTMD,Cc1nc(SCC(=O)c2ccc(F)cc2)n[nH]1,geom_drugs,True,batch4,-5.64705228805542,0.3712191879749298,1.4327419996261597,2.9220528602600098,2.549275159835815,0.7501075267791748,1.0,0.8932783007621765,0.8823529481887817,0.0,2.197857618331909,0.0,0.0,0.9930614233016968,0.823087751865387,0.0,1.0,0.0,0.0,1.0,16.0,4.0,0.0,0.0,0.1227602586150169,-5.64705228805542
PLAYSRYCRLUCFT-UHFFFAOYSA-N,PLAYSRYCRLUCFT,CC1CC(C(F)(F)C(F)(F)F)n2nc(C(=O)O)cc2N1,geom_drugs,True,batch4,-4.287679195404053,0.2714258134365082,4.493515491485596,4.73232889175415,0.9703872203826904,0.7905949950218201,0.7676708698272705,0.4713665246963501,0.550000011920929,1.0,1.879252552986145,0.0,0.0006485725170932,6.532822132110596,0.3724656701087951,0.0104222642257809,0.4632405936717987,0.0,0.0,0.0,8.0,5.0,3.0,0.1191666647791862,0.1199794337153434,-4.287679195404053
PLFGZBNKKXCKMO-UHFFFAOYSA-N,PLFGZBNKKXCKMO,CCCc1ccc(-c2ccc(F)c(N)c2)nc1,geom_drugs,True,batch4,-6.475977420806885,0.3345827460289001,1.1731557846069336,1.2071022987365725,2.734541893005371,0.783569872379303,1.0,1.0,0.8823529481887817,1.0,1.879083037376404,0.0,0.0,4.809535026550293,0.5496161580085754,0.0,0.5288708209991455,0.0,0.0,1.0,26.0,1.0,1.0,0.0,0.11963701993227,-6.475977420806885
PLYAJGPOKOBMCN-UHFFFAOYSA-N,PLYAJGPOKOBMCN,Cc1cccc(C(=O)NC2CCCc3ccccc32)c1,geom_drugs,True,batch4,-5.136687755584717,0.2677152454853058,2.98734974861145,2.289204359054565,2.305140495300293,0.930265247821808,1.0,0.8973469734191895,0.550000011920929,0.0,2.302868127822876,0.0,0.0,1.812227845191956,0.6374644637107849,0.0,0.854573130607605,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.1294127702713012,-5.136687755584717
PMAZADZZLLTHIC-UHFFFAOYSA-N,PMAZADZZLLTHIC,COc1ccc2c(c1)C(=NN)c1cc(OC)ccc1-2,geom_drugs,True,batch4,-5.357799053192139,0.2542692124843597,4.7110466957092285,5.311055660247803,1.573109745979309,0.8266666531562805,0.8016635179519653,0.7457547783851624,0.4736842215061188,1.0,2.031296968460083,0.0,0.0,5.208089351654053,0.4234039485454559,0.0,1.0,0.0,0.0,3.0,14.0,1.0,2.0,0.0,0.269073337316513,-5.357799053192139
PMEGAOJOWAZQLA-UHFFFAOYSA-N,PMEGAOJOWAZQLA,CC1CCc2c(sc(N)c2C(=O)OC(C)C)C1,geom_drugs,True,batch4,-5.959819793701172,0.304802268743515,1.0522382259368896,1.008266806602478,3.0360007286071777,0.8488602042198181,1.0,0.9711086750030518,0.8235294222831726,1.0,1.8230524063110352,0.0,0.0317726768553257,1.9969209432601929,0.6356577277183533,0.0456250309944152,0.4243998825550079,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.2195540070533752,-5.959819793701172
PMHFEYSWIIEDAB-UHFFFAOYSA-O,PMHFEYSWIIEDAB,C[NH+](C)Cc1ccccc1COc1ccccc1,geom_drugs,True,batch4,-5.478653430938721,0.2870162725448608,2.4339420795440674,3.468123435974121,2.6879541873931885,0.8826379776000977,1.0,1.0,0.7777777910232544,0.0,2.239654779434204,0.0,0.0069478596560657,6.072943687438965,0.0,0.1094023287296295,0.3918323814868927,0.0,0.0,3.0,22.0,1.0,2.0,0.0,0.1468290090560913,-5.478653430938721
PMJMUMQTDVNRJP-UHFFFAOYSA-N,PMJMUMQTDVNRJP,S=C(NCC1CCCO1)Nc1ccccc1Cl,geom_drugs,True,batch4,-4.8816399574279785,0.3048408925533294,2.7566497325897217,3.9966073036193848,2.728394031524658,0.8389390707015991,0.9944078922271729,0.676061749458313,0.5882353186607361,0.0,2.1404433250427246,0.0,0.0,3.9035162925720215,0.0,0.0,0.3332966566085815,0.0,0.0,7.0,14.0,3.0,2.0,0.0,0.203631043434143,-4.8816399574279785
PMJXTPSXVZGBSY-UHFFFAOYSA-N,PMJXTPSXVZGBSY,CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2,geom_drugs,True,batch4,-5.766354560852051,0.3039271533489227,3.15336275100708,3.970006942749024,1.7043386697769165,0.8265519738197327,1.0,0.8195165395736694,0.7058823704719543,1.0,1.708087682723999,0.0,0.0,5.159475326538086,0.3508372604846954,0.0,0.7098485827445984,0.0,0.0,6.0,14.0,2.0,1.0,0.0,0.1672078222036361,-5.766354560852051
PMSVKFWEFOGZDO-UHFFFAOYSA-N,PMSVKFWEFOGZDO,O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1,geom_drugs,True,batch4,-5.59712553024292,0.2979967296123504,1.384055733680725,3.0022196769714355,2.614365339279175,0.861505389213562,1.0,1.0,0.8095238208770752,0.0,2.219110012054444,0.0,0.0094218598678708,2.550810575485229,0.0,0.0209374912083148,1.0,0.0,0.0,4.0,20.0,5.0,2.0,0.0,0.2863543033599853,-5.59712553024292
PNBLAGJAUXZQTL-UHFFFAOYSA-N,PNBLAGJAUXZQTL,O=C(NC(=S)Nc1ccccn1)c1ccccc1,geom_drugs,True,batch4,-4.686645030975342,0.2612504363059997,4.219796657562256,4.993371963500977,3.086598396301269,0.7954981923103333,0.7828383445739746,0.5463443398475647,0.5,2.0,2.0360805988311768,0.0,0.0,6.691847801208496,0.1272894144058227,0.0,0.718494713306427,0.0,0.0,3.0,10.0,2.0,1.0,0.0,0.0634300261735916,-4.686645030975342
PNIAQTXJVGYYMH-UHFFFAOYSA-N,PNIAQTXJVGYYMH,CC1(C)CC(=O)c2c(Cc3ccccc3)n[nH]c2C1,geom_drugs,True,batch4,-6.459657669067383,0.2749387323856354,2.78848648071289,3.99762749671936,2.325906276702881,0.8802007436752319,1.0,1.0,0.6842105388641357,1.0,1.899116039276123,0.0,0.0,3.833961248397827,0.4940855205059051,0.0,0.5761252641677856,0.0,0.0,8.0,22.0,3.0,0.0,0.0,0.1622779965400695,-6.459657669067383
PNUVJUCQHOTCCD-UHFFFAOYSA-O,PNUVJUCQHOTCCD,CC(=O)N[NH2+]c1nc(-c2ccc(C)cc2)cs1,geom_drugs,True,batch4,-6.473942279815674,0.3295734524726867,2.79066014289856,3.778068780899048,3.074856996536255,0.7946953177452087,1.0,0.94516521692276,0.7058823704719543,1.0,1.896264672279358,0.0,0.0076333982869982,6.05351448059082,0.0,0.1168997436761856,0.2504523694515228,0.0,0.0,4.0,18.0,1.0,0.0,0.0,0.1231293529272079,-6.473942279815674
POGQSBRIGCQNEG-UHFFFAOYSA-N,POGQSBRIGCQNEG,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,geom_drugs,True,batch4,-7.596272945404053,0.4095996618270874,1.499014377593994,2.9110257625579834,2.8996269702911377,0.6861361861228943,1.0,0.9208582043647766,0.8235294222831726,1.0,1.9498907327651975,0.0,0.0,6.525582790374756,0.0,0.0,0.4427555501461029,0.0,0.0,4.0,17.0,3.0,0.0,0.1379999965429306,0.1477914154529571,-7.596272945404053
PONYFELAULUFRV-UHFFFAOYSA-N,PONYFELAULUFRV,O=C(Nc1cccn2c(C(F)(F)F)nnc12)C1CC1,geom_drugs,True,batch4,-6.348092079162598,0.356059193611145,2.666668176651001,3.992264986038208,2.116898536682129,0.757620096206665,1.0,0.7461751699447632,0.7368420958518982,1.0,1.8408410549163816,0.0,0.0020227639470249,0.5699015259742737,0.953798532485962,0.0114023489877581,1.0,0.0,0.0,3.0,11.0,4.0,1.0,0.0,0.2270301729440689,-6.348092079162598
POUHCENEBHMLCO-UHFFFAOYSA-N,POUHCENEBHMLCO,CCCC(=O)Nc1ccc2oc(=O)ccc2c1,geom_drugs,True,batch4,-5.592510223388672,0.368971049785614,2.6256229877471924,3.793091058731079,2.20812726020813,0.7531182765960693,1.0,0.9970521926879884,0.7058823704719543,0.0,2.4537394046783447,0.0,0.000414101552451,7.231605052947998,0.173426941037178,0.0481809191405773,0.5934061408042908,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1908305585384369,-5.592510223388672
POZRVZJJTULAOH-LHZXLZLDSA-N,POZRVZJJTULAOH,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,geom_drugs,True,batch4,-6.0625319480896,0.2401206493377685,1.4538705348968506,1.57882559299469,2.8279342651367188,1.177577018737793,1.0,1.0,0.7599999904632568,1.0,2.088110446929932,0.0,0.0,5.985178470611572,0.6503146886825562,0.0,0.5035439133644104,0.0,0.0,15.0,34.0,2.0,1.0,0.0,0.1936906576156616,-6.0625319480896
PPICRHSXYDQYOJ-OVCLIPMQSA-N,PPICRHSXYDQYOJ,CC1CCc2c(sc(/N=C/N(C)C)c2C#N)C1,geom_drugs,True,batch4,-5.265905857086182,0.3734265565872192,1.667261242866516,1.4209355115890503,2.411133289337158,0.8405734896659851,1.0,1.0,0.8235294222831726,0.0,2.2979443073272705,0.0,0.1514635980129242,3.4271435737609863,0.6897576451301575,0.1534299105405807,0.5585981011390686,0.0,0.0,3.0,21.0,2.0,0.0,0.0,0.1612752825021743,-5.265905857086182
PPNPNUKMPQCJOG-UHFFFAOYSA-N,PPNPNUKMPQCJOG,CC(C)(O)c1[nH]c2cc(F)ccc2c1C(C)(C)O,geom_drugs,True,batch4,-6.895127296447754,0.241271898150444,4.063910007476807,3.352860689163208,2.006522417068481,0.8364444375038147,0.8141247630119324,0.6448334455490112,0.5555555820465088,2.0,1.7107574939727783,0.0,0.0,6.0656914710998535,0.2322771102190017,0.0,0.2329238951206207,0.0,0.0,5.0,11.0,2.0,2.0,0.0,0.164794772863388,-6.895127296447754
PPTRSIGIWWCUQL-XFXZXTDPSA-N,PPTRSIGIWWCUQL,O=C1NNC(c2ccccc2)=N/C1=C\c1ccco1,geom_drugs,True,batch4,-5.242179870605469,0.3249497711658478,3.967747449874878,4.696676254272461,1.5400733947753906,0.7950107455253601,0.956185221672058,0.7457547783851624,0.5789473652839661,0.0,2.226210594177246,0.0,0.0,5.84160041809082,0.2941506803035736,0.0,0.8156717419624329,0.0,0.0,4.0,13.0,3.0,0.0,0.0662999972701072,0.1224491968750953,-5.242179870605469
PPZQMHXDQXPIHV-XBXAJMJHSA-N,PPZQMHXDQXPIHV,CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4ccccc4)CC2(C3)[C@H]1c1ccccc1,geom_drugs,True,batch4,-4.3084797859191895,0.2606648206710815,5.8753981590271,5.4753289222717285,0.7651906609535217,1.4140214920043943,1.0,1.0,0.375,0.0,2.1736865043640137,0.0,0.0236993916332721,5.230043411254883,0.6934356689453125,0.0664014145731926,1.0,0.0,0.0,5.0,21.0,1.0,1.0,0.0,0.1783753633499145,-4.3084797859191895
PQMKBIKRTOQYRF-UHFFFAOYSA-N,PQMKBIKRTOQYRF,Fc1ccccc1CCNCc1ccccc1,geom_drugs,True,batch4,-6.427641868591309,0.3376953601837158,2.166900396347046,3.525888681411743,2.515136480331421,0.8013476729393005,1.0,1.0,0.7647058963775635,1.0,1.8308573961257932,0.0,0.0365672633051872,4.8486833572387695,0.0,0.1442920863628387,0.296842873096466,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.1346975862979889,-6.427641868591309
PQVNHRORXCBZCV-UHFFFAOYSA-N,PQVNHRORXCBZCV,Cc1ccc(C2=C[N+](=O)C3CCCCC3N2[O-])cc1,geom_drugs,True,batch4,-6.840546607971191,0.2748390436172485,2.958599805831909,4.248906135559082,2.3314366340637207,0.8804301023483276,1.0,0.9711086750030518,0.6315789222717285,1.0,1.7836703062057495,0.0,0.0,4.544524192810059,0.0,0.0,0.1482093036174774,0.0,0.0,5.0,19.0,2.0,0.0,0.0,0.1756905615329742,-6.840546607971191
PQYDNTCGPLQXLW-UHFFFAOYSA-N,PQYDNTCGPLQXLW,Cc1ccc(C)c(OCCN2CCOCC2)c1,geom_drugs,True,batch4,-4.907754898071289,0.3460655510425567,1.1158010959625244,2.7797493934631348,2.7360451221466064,0.8502365350723267,1.0,1.0,0.8823529481887817,0.0,2.3434271812438965,0.0,0.1029468327760696,3.3989622592926025,0.4823417067527771,0.1039707064628601,1.0,0.0,0.0,6.0,28.0,2.0,3.0,0.0,0.1846846491098404,-4.907754898071289
PREAJFLGPFZDCQ-UHFFFAOYSA-N,PREAJFLGPFZDCQ,O=[N+]([O-])c1cnccc1Nc1ccc(F)cc1,geom_drugs,True,batch4,-6.69204568862915,0.4300784170627594,0.1863484233617782,1.876683235168457,3.3882503509521484,0.6894910335540771,1.0,1.0,1.0,0.0,2.295582056045532,0.0,0.0281886383891105,1.633907437324524,0.5927525162696838,0.0520435273647308,0.7930007576942444,0.0,0.0,5.0,18.0,5.0,1.0,0.1343333274126052,0.6763033270835876,-6.69204568862915
PRFODXONPIISRL-UHFFFAOYSA-N,PRFODXONPIISRL,O=C(NNc1c(Cl)cccc1Cl)c1ccno1,geom_drugs,True,batch4,-5.522085189819336,0.3759276866912842,1.9091739654541016,3.1790430545806885,2.4884073734283447,0.7437992691993713,1.0,0.9030070900917052,0.9411764740943908,1.0,2.0205869674682617,0.0,0.0213552825152874,1.4785645008087158,0.6029461026191711,0.0447966903448104,1.0,0.0,0.0,4.0,14.0,5.0,1.0,0.1193333342671394,0.1465566754341125,-5.522085189819336
PRPSYHRWRTXWGT-BUHFOSPRSA-N,PRPSYHRWRTXWGT,C=CC[N+](C)(C)C/C(Cl)=C(\Cl)c1ccccc1,geom_drugs,True,batch4,-6.133403778076172,0.2744900584220886,0.713528573513031,2.019092559814453,3.3951752185821533,0.9074121713638306,1.0,1.0,0.8823529481887817,0.0,2.310908079147339,0.0,0.0,3.508154392242432,0.0,0.0,0.1711401939392089,0.0,0.0,5.0,27.0,1.0,1.0,0.0,0.1486269980669021,-6.133403778076172
PRUUFOWPTAVWQS-RQZCQDPDSA-N,PRUUFOWPTAVWQS,C/C(=N\Nc1ccc(F)cc1F)c1ccccc1O,geom_drugs,True,batch4,-6.203449249267578,0.3167943954467773,2.0881662368774414,3.242183208465576,2.5762736797332764,0.8075411915779114,1.0,0.9946199655532836,0.7368420958518982,1.0,2.06237530708313,0.0,0.0,3.53516697883606,0.7422198057174683,0.0,1.0,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.3000571131706238,-6.203449249267578
PSADRZMLSXCSAS-UHFFFAOYSA-N,PSADRZMLSXCSAS,O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,geom_drugs,True,batch4,-4.954240322113037,0.2580050230026245,4.142594814300537,3.247880458831787,0.9900255799293518,0.8645734786987305,0.8631591796875,0.7198113203048706,0.5,0.0,2.1575934886932373,0.0,0.0,5.857097148895264,0.4217329323291778,0.0,0.3510884046554565,0.0,0.0,6.0,13.0,2.0,0.0,0.0,0.1958636492490768,-4.954240322113037
PSQYVEQCIQLMDF-XEHSLEBBSA-N,PSQYVEQCIQLMDF,O=C(/C=C/c1ccccc1)N1CCC[C@H]1CO,geom_drugs,True,batch4,-6.399667263031006,0.321511298418045,1.2581795454025269,1.3078259229660034,2.984459400177002,0.8009749054908752,1.0,1.0,0.7647058963775635,1.0,1.8043010234832764,0.0,0.0,2.2604496479034424,0.0,0.0,0.5915378332138062,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1400623768568039,-6.399667263031006
PTCDMCIBEVIMST-UHFFFAOYSA-N,PTCDMCIBEVIMST,O=C(NC1=NCCCCC1)c1cccc2ccccc12,geom_drugs,True,batch4,-5.3171162605285645,0.2928627729415893,3.605010747909546,4.791609764099121,2.5322110652923584,0.9123727679252625,1.0,0.8017104268074036,0.5,0.0,2.10532021522522,0.0,0.044422298669815,4.066243171691895,0.2263634502887725,0.1071771532297134,0.804265022277832,0.0,0.0,6.0,18.0,3.0,0.0,0.0,0.1547455191612243,-5.3171162605285645
PTKAKHOTVANSQQ-UHFFFAOYSA-N,PTKAKHOTVANSQQ,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)CCC3)C1,geom_drugs,True,batch4,-7.060352802276611,0.252126544713974,2.2223472595214844,3.5067527294158936,2.1683545112609863,0.9147526621818542,1.0,1.0,0.7368420958518982,2.0,1.7914551496505735,0.0,0.0,4.407379150390625,0.6157907843589783,0.0,1.0,0.0,0.0,3.0,23.0,1.0,1.0,0.0,0.1459095329046249,-7.060352802276611
PTKRIJQZPBQGGV-UHFFFAOYSA-N,PTKRIJQZPBQGGV,O=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1,geom_drugs,True,batch4,-6.176133155822754,0.2989233732223511,1.3049498796463013,2.9052419662475586,2.569316864013672,0.8717132806777954,1.0,1.0,0.800000011920929,0.0,2.273383617401123,0.0,0.0225590653717517,3.1300957202911377,0.0,0.0451732836663723,0.421416312456131,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.2280106991529464,-6.176133155822754
PTVVZBAZKFPLDI-UHFFFAOYSA-N,PTVVZBAZKFPLDI,C=C1SC(Nc2c(C)cccc2C)=NC12CCCCC2,geom_drugs,True,batch4,-5.594270706176758,0.2784610092639923,2.7294294834136963,3.98845100402832,2.395822286605835,0.9946953654289246,1.0,1.0,0.6499999761581421,0.0,2.193446397781372,0.0,0.0493040680885314,3.9413342475891113,0.0,0.1131311655044555,0.2451323717832565,0.0,0.0,10.0,22.0,2.0,0.0,0.0,0.0824665576219558,-5.594270706176758
PUCJTJJBQLUHQU-UHFFFAOYSA-N,PUCJTJJBQLUHQU,S=C(NCC1CCCO1)Nc1cccc(Cl)c1,geom_drugs,True,batch4,-5.092661380767822,0.3066852390766144,0.9151943922042848,2.3469607830047607,3.104065418243408,0.8381935358047485,1.0,1.0,0.8235294222831726,0.0,2.293539762496948,0.0,0.0,2.4269464015960693,0.0,0.0,0.8016959428787231,0.0,0.0,7.0,21.0,3.0,3.0,0.0,0.2937232553958893,-5.092661380767822
PUCXBUHSSXLPTC-UHFFFAOYSA-N,PUCXBUHSSXLPTC,CC1(C)C(=O)N(c2ccccc2)C1c1ccccc1O,geom_drugs,True,batch4,-5.30514669418335,0.2326739877462387,4.333233833312988,5.195414066314697,2.07771897315979,0.9138064384460448,0.8810122013092041,0.8195165395736694,0.5,1.0,1.7255629301071167,0.0,0.0,6.380516529083252,0.0,0.0,0.3563510179519653,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1487166732549667,-5.30514669418335
PUTHMEDLACMYEX-UHFFFAOYSA-N,PUTHMEDLACMYEX,CN1CCCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1,geom_drugs,True,batch4,-4.510802268981934,0.1641621738672256,5.369976997375488,5.2770185470581055,0.7778191566467285,1.079111099243164,0.648902177810669,0.648902177810669,0.2916666567325592,0.0,2.108501434326172,0.0,0.0015968369552865,7.412800312042236,0.516147255897522,0.1349556446075439,0.5635079145431519,0.0,0.0,4.0,13.0,0.0,2.0,0.0,0.2404356449842453,-4.510802268981934
PUVZZTMYSZJISL-UHFFFAOYSA-O,PUVZZTMYSZJISL,COc1ccc2c(c1)Sc1ccccc1N2CC[NH+](C)C,geom_drugs,True,batch4,-4.798500061035156,0.2324676811695099,4.112708568572998,4.826610565185547,1.773568868637085,1.0129032135009766,0.9029000997543336,0.6979365348815918,0.4761904776096344,0.0,2.203519821166992,0.0,0.004927594680339,6.858023643493652,0.4171720743179321,0.1397891342639923,0.2840419709682464,0.0,0.0,2.0,14.0,2.0,2.0,0.0,0.1569056212902069,-4.798500061035156
PVCREHXNQFOJCR-UHFFFAOYSA-N,PVCREHXNQFOJCR,CSc1cccc(NC(=O)c2ccccn2)c1,geom_drugs,True,batch4,-5.157012462615967,0.3482785224914551,1.4932042360305786,2.921344041824341,2.741278648376465,0.7788100242614746,1.0,0.9929835200309752,0.8235294222831726,0.0,2.3081090450286865,0.0,0.0,2.645200729370117,0.0,0.0,0.5240510106086731,0.0,0.0,2.0,18.0,3.0,0.0,0.0,0.1463703513145446,-5.157012462615967
PVGPUSNDKQPJAV-UHFFFAOYSA-O,PVGPUSNDKQPJAV,Clc1ccc2nc(C[NH+]3CCCCCC3)cn2c1,geom_drugs,True,batch4,-6.4752278327941895,0.3254627883434295,0.9464736580848694,1.2558095455169678,3.154458284378052,0.8763584494590759,1.0,1.0,0.8888888955116272,0.0,2.313934803009033,0.0,0.0862747356295585,1.917801141738892,0.8365005254745483,0.1301314830780029,1.0,0.0,0.0,9.0,23.0,3.0,2.0,0.0,0.1333694756031036,-6.4752278327941895
PWVIQDRLXPSKSD-UHFFFAOYSA-N,PWVIQDRLXPSKSD,Cc1ccc(S(=O)(=O)N2CCCSCC2)cc1,geom_drugs,True,batch4,-5.810990810394287,0.2969827950000763,0.7728788256645203,1.5246367454528809,3.1745026111602783,0.8553118109703064,1.0,1.0,0.9411764740943908,0.0,2.1884939670562744,0.0,0.0,0.9437774419784546,0.8678101897239685,0.0,1.0,0.0,0.0,4.0,24.0,3.0,0.0,0.0,0.1558375656604766,-5.810990810394287
PWWVAXIEGOYWEE-ZDUSSCGKSA-N,PWWVAXIEGOYWEE,C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C,geom_drugs,True,batch4,-3.6209909915924072,0.2658687531948089,4.806519508361816,5.572256565093994,1.692879557609558,0.9724157452583312,0.9506452083587646,0.8017104268074036,0.449999988079071,0.0,2.282728672027588,0.0,0.0422993227839469,4.467726707458496,0.0,0.1264315247535705,0.2654688954353332,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1834643334150314,-3.6209909915924072
PWYOZUDBDQUBBL-ZHHXUOIASA-O,PWYOZUDBDQUBBL,CC(/C=C(\C)Nc1ccccc1)=[NH+]c1ccccc1,geom_drugs,True,batch4,-4.458676815032959,0.2730096280574798,3.916890621185303,3.443066358566284,0.3706280291080475,0.9119426608085632,1.0,0.94516521692276,0.5789473652839661,0.0,2.1946218013763428,0.0,0.0,4.152919769287109,0.567687451839447,0.0,1.0,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.2077952623367309,-4.458676815032959
PXAFFKGVHUUBFQ-UHFFFAOYSA-N,PXAFFKGVHUUBFQ,Fc1ccc(CNC(=S)NC2CCCCC2)cc1,geom_drugs,True,batch4,-5.902108669281006,0.2818483412265777,0.9747270941734314,2.4000980854034424,3.2578916549682617,0.8875412344932556,1.0,1.0,0.8333333134651184,0.0,2.1442642211914062,0.0,0.0,2.944352626800537,0.0,0.0,0.5931228399276733,0.0,0.0,2.0,22.0,2.0,1.0,0.0,0.2272539138793945,-5.902108669281006
PXDLKHRIQXIFCX-UHFFFAOYSA-N,PXDLKHRIQXIFCX,CSc1cccc(N=C2C(=O)Nc3ccccc32)c1,geom_drugs,True,batch4,-6.6359405517578125,0.302943468093872,0.1392861306667328,1.809212327003479,3.3342361450195312,0.8445591330528259,1.0,1.0,0.8947368264198303,0.0,2.1027636528015137,0.0,0.0,1.9791359901428225,0.2760177552700043,0.0,0.4779451191425323,0.0,0.0,2.0,19.0,3.0,1.0,0.0,0.143168568611145,-6.6359405517578125
PXPKBHQSIDCTMM-UHFFFAOYSA-N,PXPKBHQSIDCTMM,Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1,geom_drugs,True,batch4,-3.58021879196167,0.1840191483497619,5.641788482666016,5.891390800476074,0.9378262162208556,0.8744659423828125,0.586085319519043,0.4985260963439941,0.3157894611358642,0.0,2.3287103176116943,0.0,0.0,8.27843952178955,0.4315952956676483,0.0,0.7307329773902893,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.1169536784291267,-3.58021879196167
PXPTVPPDPSUFIP-UHFFFAOYSA-N,PXPTVPPDPSUFIP,Cc1cc(C)c2c(NC(=O)CCl)nn(C)c2n1,geom_drugs,True,batch4,-5.243910312652588,0.3357800543308258,3.700276136398315,4.540069580078125,2.041801929473877,0.7820215225219727,1.0,0.7976417541503906,0.6470588445663452,1.0,1.9348939657211304,0.0,0.0,6.901715278625488,0.1561118066310882,0.0,0.4191870987415313,0.0,0.0,8.0,14.0,3.0,1.0,0.0,0.3192870914936065,-5.243910312652588
PXQDULFVCYBPCL-UHFFFAOYSA-N,PXQDULFVCYBPCL,COc1ccc(NC(=O)c2ccccc2F)cc1Cl,geom_drugs,True,batch4,-5.741981506347656,0.314241349697113,1.2877326011657717,2.709568738937378,2.80698299407959,0.8260645270347595,1.0,1.0,0.8421052694320679,0.0,2.41953444480896,0.0,0.0,1.3309251070022583,0.6608232259750366,0.0,1.0,0.0,0.0,1.0,19.0,2.0,0.0,0.0,0.1388813853263855,-5.741981506347656
PXSATUQXASGWQE-UHFFFAOYSA-N,PXSATUQXASGWQE,COc1ccc(N=C2C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch4,-7.296923160552978,0.3166522681713104,0.9420747756958008,2.394550323486328,2.949215888977051,0.8077419400215149,1.0,1.0,0.8421052694320679,1.0,2.0149779319763184,0.0,0.0,3.2259583473205566,0.4747707843780517,0.0,1.0,0.0,0.0,2.0,17.0,4.0,2.0,0.0,0.147304430603981,-7.296923160552978
PXVXRUMAMVILSO-UHFFFAOYSA-N,PXVXRUMAMVILSO,NC(=S)N=Nc1c(O)[nH]c2cc(F)c(F)cc12,geom_drugs,True,batch4,-7.0902910232543945,0.3678366541862488,3.2683048248291016,2.3037807941436768,1.991201877593994,0.683555543422699,0.8663138747215271,0.7433226108551025,0.7058823704719543,2.0,1.8268625736236568,0.0,0.0,4.931446552276611,0.8281115293502808,0.0,0.5471489429473877,0.0,0.0,4.0,12.0,2.0,3.0,0.1783999949693679,0.1348151415586471,-7.0902910232543945
PYWDHHJKNGECNO-UHFFFAOYSA-O,PYWDHHJKNGECNO,O=C(CN1C2=NCC[NH+]2c2ccccc21)c1cccs1,geom_drugs,True,batch4,-5.591035842895508,0.2809081673622131,3.861732482910156,4.333557605743408,1.5361939668655396,0.8841863870620728,1.0,0.7457547783851624,0.6000000238418579,1.0,2.045343399047852,0.0,0.0170510951429605,5.287281036376953,0.348023772239685,0.0506733320653438,0.6469969153404236,0.0,0.0,4.0,14.0,3.0,0.0,0.0,0.1193853095173835,-5.591035842895508
PZEBLFHWMCZNLM-UHFFFAOYSA-N,PZEBLFHWMCZNLM,Cc1cccc(NC(=O)N2CCCCCC2)c1C,geom_drugs,True,batch4,-5.688822269439697,0.2892563343048095,2.417698621749878,3.653162002563477,2.2534093856811523,0.8922150731086731,1.0,1.0,0.7777777910232544,0.0,2.3802011013031006,0.0,0.0205980986356735,2.754692792892456,0.0,0.0432899519801139,0.7570069432258606,0.0,0.0,9.0,26.0,3.0,1.0,0.0,0.1466110199689865,-5.688822269439697
PZIFIOGAKYDXKM-UHFFFAOYSA-N,PZIFIOGAKYDXKM,CCC1CCCCN1S(=O)(=O)c1ccccc1,geom_drugs,True,batch4,-6.3586273193359375,0.3010832965373993,0.3835512995719909,1.634344458580017,3.402773857116699,0.8478279709815979,1.0,1.0,1.0,0.0,2.1372222900390625,0.0,0.0,1.4974195957183838,0.6036807894706726,0.0,1.0,0.0,0.0,11.0,31.0,3.0,0.0,0.0,0.7993375062942505,-6.3586273193359375
PZJFULXFWPBTNQ-UHFFFAOYSA-N,PZJFULXFWPBTNQ,CC(C)Cn1cnc2sc3c(c2c1=N)CCCC3,geom_drugs,True,batch4,-4.681283950805664,0.2300437688827514,5.451098442077637,5.930181503295898,1.5807970762252808,0.8751541376113892,0.8114392161369324,0.7238799929618835,0.4444444477558136,1.0,1.9335037469863887,0.0,0.0,5.9113945960998535,0.0,0.0,0.667077362537384,0.0,0.0,1.0,15.0,0.0,1.0,0.0,0.1256132572889328,-4.681283950805664
PZPOKZATKWZOPN-UHFFFAOYSA-N,PZPOKZATKWZOPN,Cc1ccc2cc(C#N)c(N3CCN(C)CC3)nc2c1,geom_drugs,True,batch4,-6.893000602722168,0.2870868444442749,2.0533018112182617,1.7283953428268433,2.0848584175109863,0.9152688384056092,1.0,1.0,0.800000011920929,0.0,2.259524345397949,0.0,0.0335991382598876,4.921576023101807,0.0,0.1409779489040374,0.5231719017028809,0.0,0.0,6.0,24.0,4.0,2.0,0.0,0.1388012766838073,-6.893000602722168
PZVAKNPWAOKJAU-UHFFFAOYSA-N,PZVAKNPWAOKJAU,COc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1,geom_drugs,True,batch4,-5.8609700202941895,0.3126072585582733,3.366209030151367,4.369812488555908,1.832277536392212,0.8705376386642456,0.9709548354148864,0.7716982960700989,0.5789473652839661,1.0,2.029224157333374,0.0,0.0900969132781028,3.351872444152832,0.597825288772583,0.0906179398298263,1.0,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1309502273797989,-5.8609700202941895
PZXZBOCPXBBBQV-UHFFFAOYSA-N,PZXZBOCPXBBBQV,O=S(=O)(Nc1ccc2c(c1)CCC2)c1cccs1,geom_drugs,True,batch4,-5.839315414428711,0.2986847758293152,2.264998197555542,1.7493772506713867,2.265289068222046,0.8348960280418396,1.0,0.9711086750030518,0.7222222089767456,1.0,1.866836428642273,0.0,0.0,3.9656460285186768,0.5774832367897034,0.0,0.1566081792116165,0.0,0.0,8.0,19.0,2.0,0.0,0.0,0.136710450053215,-5.839315414428711
QACQYTPPSNSDRI-UHFFFAOYSA-N,QACQYTPPSNSDRI,C=C1N(C)c2cc([N+](=O)[O-])c(N)cc2C1(C)C,geom_drugs,True,batch4,-6.988542556762695,0.3414958715438843,2.2992663383483887,3.692582845687866,2.3799521923065186,0.7747097015380859,1.0,1.0,0.7647058963775635,1.0,2.0896499156951904,0.0,0.0,4.749258518218994,0.2856881618499756,0.0,0.7859979867935181,0.0,0.0,10.0,24.0,1.0,1.0,0.041333332657814,0.3143400549888611,-6.988542556762695
QAFLQITYULGKSZ-UHFFFAOYSA-N,QAFLQITYULGKSZ,CC1N(O)C(c2ccc(Cl)cc2Cl)N(O)C1(C)C,geom_drugs,True,batch4,-5.963232517242432,0.2036004811525344,4.15819263458252,4.752725601196289,1.351191520690918,0.8889462351799011,0.7692810893058777,0.7692810893058777,0.5,2.0,1.701317548751831,0.0,0.0,6.740592956542969,0.0,0.0,0.2377200126647949,0.0,0.0,2.0,12.0,0.0,1.0,0.0,0.198143184185028,-5.963232517242432
QAIADKFUCPEVKW-UHFFFAOYSA-N,QAIADKFUCPEVKW,CC(=O)Nc1ccc(Nc2ccccc2)cc1,geom_drugs,True,batch4,-5.650952339172363,0.3432170152664184,0.7578823566436768,1.5768226385116575,3.2644684314727783,0.7725304365158081,1.0,1.0,0.8823529481887817,1.0,2.075845956802368,0.0,0.0,4.652573108673096,0.287442147731781,0.0,0.7954457402229309,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.121566966176033,-5.650952339172363
QAUWUDWLPNVUBH-POHAHGRESA-N,QAUWUDWLPNVUBH,O=C(Nc1ccccc1)C1C2/C=C\CCCCC21,geom_drugs,True,batch4,-6.166774272918701,0.2836840152740478,3.037839412689209,4.090192794799805,1.8871967792510984,0.8616487383842468,1.0,1.0,0.6666666865348816,1.0,1.9306113719940183,0.0,0.0,4.353805541992188,0.2753857970237732,0.0,0.9044000506401062,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.123945228755474,-6.166774272918701
QBKQMOVIOHNVPF-UHFFFAOYSA-N,QBKQMOVIOHNVPF,O=C(NCC1CCCCC1)c1cccnc1Cl,geom_drugs,True,batch4,-5.775172710418701,0.311210572719574,0.8653236627578735,2.4848785400390625,3.030527830123902,0.8308243751525879,1.0,1.0,0.9411764740943908,0.0,2.3350648880004883,0.0,0.0,2.8820509910583496,0.0,0.0,0.5992447137832642,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.1247041895985603,-5.775172710418701
QBQGXEBUTHBFST-UHFFFAOYSA-N,QBQGXEBUTHBFST,Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)c(C)s1,geom_drugs,True,batch4,-4.981671333312988,0.2636856734752655,3.6271493434906006,4.464490413665772,1.6997531652450562,0.8291899561882019,0.845775306224823,0.6707769632339478,0.5555555820465088,1.0,1.9510269165039065,0.0,0.0,4.754745006561279,0.4176853895187378,0.0,0.2880240976810455,0.0,0.0,6.0,12.0,1.0,0.0,0.0,0.1390236020088195,-4.981671333312988
QCAGDBAHYRSLLN-UHFFFAOYSA-N,QCAGDBAHYRSLLN,C=CCN(CC=C)Cc1c[nH]c2ccccc12,geom_drugs,True,batch4,-5.073530673980713,0.3315795958042145,0.9525934457778932,2.5821456909179688,2.9113237857818604,0.8292186260223389,1.0,1.0,0.9411764740943908,1.0,1.8929599523544312,0.0,0.0652353912591934,3.5253536701202397,0.0,0.1339696198701858,0.2950307726860046,0.0,0.0,9.0,26.0,2.0,2.0,0.0,0.1488250195980072,-5.073530673980713
QCGISKLKAPGJMY-UHFFFAOYSA-N,QCGISKLKAPGJMY,COc1ccccc1N=Nc1c(C)n[nH]c1C,geom_drugs,True,batch4,-4.26654863357544,0.3558117747306824,2.3012137413024902,1.598023772239685,2.3025002479553223,0.7692616581916809,1.0,0.7716982960700989,0.7647058963775635,0.0,2.2774577140808105,0.0,0.0,2.911562442779541,0.6297594904899597,0.0,1.0,0.0,0.0,11.0,14.0,5.0,1.0,0.0438333339989185,0.2066519409418106,-4.26654863357544
QCQZFHOGRCQNIH-UHFFFAOYSA-N,QCQZFHOGRCQNIH,CC(C)(CCl)C(=O)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,-5.147078514099121,0.3192442655563354,0.5503078103065491,1.3849709033966064,2.897302389144897,0.8249175548553467,1.0,1.0,0.9444444179534912,0.0,2.301787614822388,0.0,0.0094671631231904,3.56557846069336,0.7219337821006775,0.0097888223826885,0.33303302526474,0.0,0.0,6.0,25.0,2.0,0.0,0.0,0.1476394683122635,-5.147078514099121
QCWDJURFQJOHTG-UHFFFAOYSA-O,QCWDJURFQJOHTG,Cc1cc[n+](CC(=O)Nc2cccc(C)c2)cc1,geom_drugs,True,batch4,-5.811847686767578,0.303257554769516,0.8656747341156006,2.3432488441467285,3.009364366531372,0.8440143465995789,1.0,1.0,0.8888888955116272,0.0,2.27433705329895,0.0,0.0,3.322859287261963,0.0,0.0,0.5361144542694092,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.1387731283903122,-5.811847686767578
QDGPMUHTLVHFAR-UHFFFAOYSA-N,QDGPMUHTLVHFAR,COC(=O)C(NC(=O)c1ccccc1)=C(C)C,geom_drugs,True,batch4,-5.246893882751465,0.3522692024707794,1.174991488456726,2.758626699447632,2.5775907039642334,0.7913978695869446,1.0,1.0,0.9411764740943908,0.0,2.195416212081909,0.0,0.0303532294929027,1.9164576530456543,0.4187776744365692,0.0458224043250083,0.6879512667655945,0.0,0.0,4.0,22.0,4.0,2.0,0.0,1.0,-5.246893882751465
QDHQJDCEJQYAAW-UHFFFAOYSA-N,QDHQJDCEJQYAAW,Fc1cc(F)cc(NC(=S)NN2CCOCC2)c1,geom_drugs,True,batch4,-5.480931758880615,0.3190242648124695,3.495357036590576,4.353262901306152,1.6619925498962402,0.8036988973617554,0.9579417705535888,0.6955043077468872,0.6666666865348816,0.0,2.2868356704711914,0.0,0.0,4.304343700408936,0.4167935848236084,0.0,0.746961236000061,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.3325777649879455,-5.480931758880615
QDKXKCCJLNSWEZ-UHFFFAOYSA-N,QDKXKCCJLNSWEZ,C=CCOc1cc(C)nc(-c2ccccc2O)n1,geom_drugs,True,batch4,-4.713310241699219,0.33224618434906,3.247837781906128,4.143108367919922,1.789163589477539,0.7994264960289001,0.998416543006897,0.7935730814933777,0.6666666865348816,0.0,2.3477563858032227,0.0,0.0,3.2292373180389404,0.153824582695961,0.0,0.2129912823438644,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.1303551644086837,-4.713310241699219
QEHNYGYZFHMOJF-UHFFFAOYSA-N,QEHNYGYZFHMOJF,Cc1cc(SCc2c(F)cccc2Cl)nc(=O)[nH]1,geom_drugs,True,batch4,-6.7313551902771,0.3209853172302246,1.888190507888794,1.238770604133606,2.153292179107666,0.815369188785553,1.0,0.9577466249465942,0.7222222089767456,1.0,1.9498194456100464,0.0,0.0214170180261135,4.938897132873535,0.7197213172912598,0.0456099919974803,0.4024975597858429,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.168794646859169,-6.7313551902771
QEJBGYQXOYBBOU-UHFFFAOYSA-N,QEJBGYQXOYBBOU,Cc1cc(C)c(NC(=O)CC(C)(C)C)c(Cl)c1,geom_drugs,True,batch4,-5.929097652435303,0.2830669581890106,0.8382378220558167,2.3952558040618896,2.998932361602783,0.884587824344635,1.0,1.0,0.9411764740943908,0.0,2.30546236038208,0.0,0.0,3.143739461898804,0.0,0.0,0.6688252091407776,0.0,0.0,8.0,27.0,2.0,0.0,0.0,0.2171902507543563,-5.929097652435303
QETCEBAPJZFLHN-UHFFFAOYSA-N,QETCEBAPJZFLHN,COc1nc2ccccc2nc1N1CCN(C)CC1,geom_drugs,True,batch4,-6.356362342834473,0.3032034933567047,1.119807481765747,1.280365824699402,2.7202539443969727,0.8672974705696106,1.0,1.0,0.8947368264198303,0.0,2.2549288272857666,0.0,0.027390593662858,5.150317668914795,0.0,0.1417807340621948,0.5539847612380981,0.0,0.0,6.0,27.0,5.0,2.0,0.0,0.147495150566101,-6.356362342834473
QFBLJQXEAAOSRK-UHFFFAOYSA-N,QFBLJQXEAAOSRK,Cn1c(C(=O)NC2CCCCC2)cc2sccc21,geom_drugs,True,batch4,-5.746750831604004,0.2692998945713043,3.941639661788941,4.916614055633545,2.325871706008911,0.8657777905464172,0.9507184028625488,0.7457547783851624,0.6111111044883728,1.0,1.8918310403823853,0.0,0.0,5.051644325256348,0.2211393266916275,0.0,0.7793633937835693,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.1447651982307434,-5.746750831604004
QFTFZZJYAPSZFF-UHFFFAOYSA-N,QFTFZZJYAPSZFF,OC1CCCN(Cc2ccc3ccc4cccc5ccc2c3c45)C1,geom_drugs,True,batch4,-4.500751972198486,0.2734271883964538,4.57426643371582,3.951763391494751,0.3750108182430267,1.0679856538772583,1.0,0.9751774072647096,0.4583333432674408,0.0,2.241715669631958,0.0,0.0486394315958023,4.335629940032959,0.1531433761119842,0.1342891752719879,0.3346573710441589,0.0,0.0,4.0,21.0,2.0,2.0,0.0,0.1310764551162719,-4.500751972198486
QFVMLXCCDCNYCS-UHFFFAOYSA-N,QFVMLXCCDCNYCS,N=c1c2c(n(Cc3ccc(Cl)c(Cl)c3)c3c1CCC3)CCCC2,geom_drugs,True,batch4,-3.2768263816833496,0.1585278958082199,5.922969341278076,6.124536037445068,1.1480883359909058,1.0976057052612305,0.6597269773483276,0.598231315612793,0.304347813129425,1.0,1.7540897130966189,0.0,0.0061796251684427,6.354750633239746,0.2032988220453262,0.1487873345613479,0.8999639749526978,0.0,0.0,0.0,12.0,1.0,1.0,0.0,0.3100831806659698,-3.2768263816833496
QGCQSKFXGURZDP-UHFFFAOYSA-N,QGCQSKFXGURZDP,CCC1CCc2c(sc(NC(C)=O)c2C#N)C1,geom_drugs,True,batch4,-6.339324951171875,0.3051144778728485,1.2221031188964844,2.814497470855713,2.4683291912078857,0.8247168660163879,1.0,1.0,0.9411764740943908,1.0,1.6878502368927002,0.0,0.0,5.039676189422607,0.3539514541625976,0.0,0.6961393356323242,0.0,0.0,9.0,24.0,3.0,1.0,0.0,0.1943121403455734,-6.339324951171875
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QGEUSIXVLJZESY-UHFFFAOYSA-N,QGEUSIXVLJZESY,O=C(COc1ccccc1)Nc1ccncc1,geom_drugs,True,batch4,-5.460538864135742,0.376873254776001,1.7588584423065186,3.1219170093536377,2.3992037773132324,0.7431111335754395,1.0,0.94516521692276,0.7647058963775635,0.0,2.303591012954712,0.0,0.0,3.537495851516724,0.3542481660842895,0.0,1.0,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1756190955638885,-5.460538864135742
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QLQSOZHLFULCFT-UHFFFAOYSA-N,QLQSOZHLFULCFT,CN(C1CCCCC1)S(=O)(=O)c1ccccc1,geom_drugs,True,batch4,-5.149517059326172,0.2908899188041687,0.479456752538681,2.1476454734802246,3.227989673614502,0.8481720685958862,1.0,1.0,0.9411764740943908,1.0,2.0909910202026367,0.0,0.0,2.677340269088745,0.0,0.0,0.7999840974807739,0.0,0.0,5.0,26.0,3.0,0.0,0.0,0.1682770997285843,-5.149517059326172
QMHDRBKEGUNDSV-UHFFFAOYSA-N,QMHDRBKEGUNDSV,Cc1noc(C(=O)NCc2ccccc2)c1Cl,geom_drugs,True,batch4,-5.4188737869262695,0.3578242063522339,1.2341275215148926,2.666513204574585,3.03309178352356,0.7667383551597595,1.0,0.8811323046684265,0.8235294222831726,0.0,2.361935377120972,0.0,0.0,2.6949338912963867,0.0,0.0,0.6128349900245667,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.1633296608924865,-5.4188737869262695
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QOZKITAQVPAFPE-UHFFFAOYSA-N,QOZKITAQVPAFPE,COc1ccc(NC(=O)C2CCCO2)cc1Cl,geom_drugs,True,batch4,-5.777552604675293,0.328718364238739,2.62158751487732,3.642345666885376,2.958411931991577,0.791254460811615,1.0,0.8333140015602112,0.7058823704719543,1.0,1.9806828498840328,0.0,0.0,5.028339385986328,0.2329979985952377,0.0,0.7769222855567932,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1799274235963821,-5.777552604675293
QPGGEKPRGVJKQB-UHFFFAOYSA-O,QPGGEKPRGVJKQB,CN(C)CCN1C(=O)c2ccccc2[NH+](C)c2ccccc21,geom_drugs,True,batch4,-4.46190881729126,0.2165600806474685,4.931629657745361,5.54243278503418,1.5520501136779783,1.0300215482711792,0.7594321966171265,0.6979365348815918,0.3636363744735718,1.0,1.9159868955612185,0.0,0.0742626413702964,4.709502696990967,0.6558488011360168,0.131270170211792,1.0,0.0,0.0,5.0,14.0,1.0,1.0,0.0,0.2353563159704208,-4.46190881729126
QPGSWBUOFHXFFX-UHFFFAOYSA-N,QPGSWBUOFHXFFX,O=C(Nc1ccc(Cl)cc1)Nc1cccnc1,geom_drugs,True,batch4,-5.61919641494751,0.3811215162277221,1.560224533081055,3.263833284378052,2.369123935699463,0.7495054006576538,1.0,0.8811323046684265,0.7647058963775635,1.0,2.053919792175293,0.0,0.0431452989578247,3.388911008834839,0.3921681940555572,0.0435319542884826,0.592251181602478,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.196336954832077,-5.61919641494751
QPRAWRACYHQMTB-UHFFFAOYSA-N,QPRAWRACYHQMTB,CC1CCN(Cc2c(C#N)c3ccccc3n2C)CC1,geom_drugs,True,batch4,-4.80106258392334,0.2860916554927826,4.397273540496826,5.476749897003174,1.961637139320373,0.954351246356964,1.0,0.953302562236786,0.5,0.0,2.289365768432617,0.0,0.0529143325984478,4.276717185974121,0.0,0.1414082944393158,0.339148074388504,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1448811441659927,-4.80106258392334
QPTJEFHQBNVDBY-UHFFFAOYSA-N,QPTJEFHQBNVDBY,Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(Cl)c1,geom_drugs,True,batch4,-5.530935764312744,0.2506499588489532,3.5805044174194336,2.4616141319274902,1.8329464197158811,0.949419379234314,0.9766618609428406,0.8333140015602112,0.5,1.0,1.9479570388793943,0.0,0.0071546705439686,4.645967960357666,0.8636544942855835,0.0120669594034552,0.7557734847068787,1.0,0.9922557473182678,7.0,15.0,2.0,1.0,0.0,0.212574303150177,-5.530935764312744
QPZKGWSZMLKRFT-UHFFFAOYSA-N,QPZKGWSZMLKRFT,O=C(NC(=S)NC1CCCC1)c1ccccc1,geom_drugs,True,batch4,-4.191110610961914,0.3194033503532409,1.1287587881088257,1.5547467470169067,2.49364972114563,0.8182365298271179,1.0,1.0,0.8823529481887817,0.0,2.311589479446411,0.0,0.0,2.897050142288208,0.0,0.0,0.4454352557659149,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1505606323480606,-4.191110610961914
QQCSKBQDGYVNEU-UHFFFAOYSA-N,QQCSKBQDGYVNEU,Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)nc1,geom_drugs,True,batch4,-5.635431289672852,0.3426863253116607,0.4526349604129791,1.5829570293426514,3.3802895545959477,0.7860358357429504,1.0,0.9670400023460388,0.8888888955116272,0.0,2.365000009536743,0.0,0.0,1.7743443250656128,0.3572674989700317,0.0,1.0,0.0,0.0,2.0,17.0,4.0,1.0,0.0,0.149231344461441,-5.635431289672852
QQDKMWSFOHOBIR-BQYQJAHWSA-N,QQDKMWSFOHOBIR,O=C(/C=C/Nc1ccc(F)cc1)c1ccco1,geom_drugs,True,batch4,-4.797382354736328,0.3804588913917541,2.4974772930145264,3.80247974395752,2.073275327682495,0.7261075377464294,1.0,0.8195165395736694,0.7058823704719543,1.0,1.8674430847167969,0.0,0.0,2.41892671585083,0.0,0.0,0.6233384609222412,0.0,0.0,6.0,15.0,3.0,2.0,0.0,0.1563348174095153,-4.797382354736328
QQDPLSYIFRYTSH-UHFFFAOYSA-N,QQDPLSYIFRYTSH,O=C(NC(=S)Nc1ccccc1Br)c1ccco1,geom_drugs,True,batch4,-4.51048469543457,0.3097125589847564,1.8786522150039675,1.805612683296204,2.457075595855713,0.8177777528762817,1.0,0.6938678622245789,0.7222222089767456,1.0,2.0717849731445312,0.0,0.0,2.2825708389282227,0.0,0.0,1.0,0.0,0.0,1.0,12.0,4.0,2.0,0.0,0.1947445422410965,-4.51048469543457
QQMVXUYSDBXPIN-UHFFFAOYSA-N,QQMVXUYSDBXPIN,Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2,geom_drugs,True,batch4,-3.490900993347168,0.1427546292543411,6.056515216827393,5.691488265991211,0.2095753997564315,1.1005017757415771,0.6079601049423218,0.520400881767273,0.2800000011920929,1.0,2.009882688522339,0.0,0.0,7.388359069824219,0.0699922516942024,0.0,0.4023938477039337,0.0,0.0,4.0,8.0,0.0,1.0,0.0,0.2142650485038757,-3.490900993347168
QQNPIZGIGPGFPW-UHFFFAOYSA-N,QQNPIZGIGPGFPW,Cc1nc2ccccn2c1C(=O)NCC(C)C,geom_drugs,True,batch4,-5.448890686035156,0.3307404816150665,0.6696533560752869,1.087998390197754,2.9218785762786865,0.8020358681678772,1.0,1.0,0.9411764740943908,0.0,2.237844705581665,0.0,0.0,1.5946013927459717,0.4463416337966919,0.0,1.0,0.0,0.0,8.0,23.0,4.0,1.0,0.0,0.1759862899780273,-5.448890686035156
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QQZYZWBBTWMMOI-UHFFFAOYSA-N,QQZYZWBBTWMMOI,O=c1cc(C(F)(F)F)nc(-c2ccccc2OC(F)(F)F)[nH]1,geom_drugs,True,batch4,-3.822178602218628,0.2061876952648162,5.251847743988037,4.678887844085693,2.9626457691192627,0.8162007331848145,0.5289117097854614,0.4730030000209808,0.3636363744735718,0.0,2.129709005355835,0.0,0.0070640938356518,4.205811977386475,0.4414417147636413,0.0090969502925872,0.5639644861221313,0.0,0.0,1.0,8.0,1.0,2.0,0.0,0.30115407705307,-3.822178602218628
QRIYSXNSZBAVNJ-UHFFFAOYSA-N,QRIYSXNSZBAVNJ,CCN1CCN(c2ncnc3ccc(Br)cc23)CC1,geom_drugs,True,batch4,-5.227743148803711,0.3167028725147247,2.9325733184814453,2.387850761413574,2.6202480792999268,0.908272385597229,1.0,1.0,0.6842105388641357,0.0,2.195609331130981,0.0,0.094442993402481,2.0425446033477783,0.9141131639480592,0.1320158690214157,1.0,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.1429481357336044,-5.227743148803711
QRNOGFVQLVSQRY-UHFFFAOYSA-N,QRNOGFVQLVSQRY,CC(Oc1ccccc1)C(=O)Nc1cccnc1,geom_drugs,True,batch4,-5.697052955627441,0.3177518546581268,3.4486241340637207,4.258834838867188,2.674399137496948,0.8061935305595398,1.0,0.8973469734191895,0.6111111044883728,1.0,1.8701860904693604,0.0,0.0,4.8174662590026855,0.23724927008152,0.0,0.7120347023010254,0.0,0.0,2.0,18.0,2.0,2.0,0.0,0.172738030552864,-5.697052955627441
QRORCRWSRPKEHR-UHFFFAOYSA-N,QRORCRWSRPKEHR,Cc1ccc(C(C)C)c(OCC2=NCCN2)c1,geom_drugs,True,batch4,-4.571726322174072,0.2989214658737182,4.167943000793457,4.330073833465576,0.937478482723236,0.8432114720344543,0.9532556533813475,0.8973469734191895,0.5882353186607361,0.0,2.2607760429382324,0.0,0.0153000624850392,6.312686920166016,0.4523842334747314,0.1724421828985214,0.6596320271492004,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.2029034495353698,-4.571726322174072
QSBJMVSZUKBBIL-UHFFFAOYSA-N,QSBJMVSZUKBBIL,Cc1ccc(Nc2ncccc2C(N)=O)cc1,geom_drugs,True,batch4,-6.322705268859863,0.3690628707408905,0.3847692310810089,1.5781978368759155,3.246661901473999,0.752774178981781,1.0,1.0,1.0,0.0,2.267104148864746,0.0,0.0,3.106895923614502,0.5195475220680237,0.0,0.5935295224189758,1.0,0.473302960395813,7.0,20.0,4.0,2.0,0.1334999948740005,0.155230775475502,-6.322705268859863
QSDIWKWNRRZOBI-UHFFFAOYSA-N,QSDIWKWNRRZOBI,Cc1ccc2cc(CNC(C)C)c(=O)[nH]c2c1,geom_drugs,True,batch4,-6.391401767730713,0.3149019777774811,2.6339757442474365,3.7383337020874015,2.500997543334961,0.8168601989746094,1.0,0.9192217588424684,0.7058823704719543,1.0,1.871229648590088,0.0,0.0101529909297823,5.899124622344971,0.0,0.1254909932613372,0.3067769706249237,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.1279264837503433,-6.391401767730713
QSEJOZAGULTILJ-UHFFFAOYSA-N,QSEJOZAGULTILJ,CC(NC(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch4,-5.586158275604248,0.3559518456459045,1.2312003374099731,2.703604221343994,2.887489080429077,0.7725304365158081,1.0,0.8981876969337463,0.8999999761581421,0.0,2.10968017578125,0.0,0.0060773869045078,1.6963772773742676,0.2252400666475296,0.0213904026895761,1.0,0.0,0.0,7.0,16.0,5.0,1.0,0.1151666641235351,0.211096704006195,-5.586158275604248
QSGHUOVIMLGUJC-UHFFFAOYSA-N,QSGHUOVIMLGUJC,c1ccc2c(c1)Cc1cc(CN3CCOCC3)ccc1-2,geom_drugs,True,batch4,-6.50039529800415,0.3272428214550018,1.632243037223816,1.6017032861709597,2.075033187866211,0.9174193739891052,1.0,1.0,0.75,0.0,2.1385812759399414,0.0,0.1242885440587997,3.953975200653076,0.5591760873794556,0.1432692110538482,0.2823452353477478,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.1654784977436065,-6.50039529800415
QSLJIVKCVHQPLV-PEMPUTJUSA-N,QSLJIVKCVHQPLV,C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,geom_drugs,True,batch4,-6.681159973144531,0.2509021759033203,2.494115829467773,3.767996311187744,2.5343048572540283,1.0987813472747805,1.0,1.0,0.7727272510528564,0.0,2.119340419769287,0.0,0.0002395314077148,7.765060424804687,0.1200437471270561,0.0438543334603309,0.5887371897697449,1.0,0.906196355819702,13.0,39.0,1.0,1.0,0.0,0.1737849861383438,-6.681159973144531
QSLMDECMDJKHMQ-UHFFFAOYSA-O,QSLMDECMDJKHMQ,C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12,geom_drugs,True,batch4,-3.3980371952056885,0.2397334277629852,5.186745643615723,5.347721099853516,0.865184485912323,1.014308214187622,0.8413313031196594,0.7279486656188965,0.3333333432674408,0.0,2.365717649459839,0.0,0.0555349998176097,2.3913793563842773,0.0,0.1307945102453231,0.8404408693313599,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.1319875866174698,-3.3980371952056885
QTBHYZQFHMWHJA-UHFFFAOYSA-N,QTBHYZQFHMWHJA,COC(=O)Nc1ccc2ncn(C)c(=O)c2c1,geom_drugs,True,batch4,-6.896360874176025,0.4023005962371826,2.74841046333313,2.155109167098999,2.618957281112671,0.7189390659332275,1.0,0.8454599976539612,0.7058823704719543,0.0,2.185220718383789,0.0,0.0138896983116865,5.362581253051758,0.6741822957992554,0.0447162427008152,0.3383485674858093,0.0,0.0,2.0,16.0,3.0,2.0,0.1101666688919067,0.1673663407564163,-6.896360874176025
QTHMFPXNYGPWSF-UHFFFAOYSA-N,QTHMFPXNYGPWSF,O=S(=O)(NCc1ccco1)c1ccccc1Br,geom_drugs,True,batch4,-5.772883892059326,0.3389130532741546,0.5801407694816589,2.264043092727661,3.107534646987915,0.7909964323043823,1.0,0.9962564706802368,0.9411764740943908,0.0,2.180790662765503,0.0,0.0,2.8856985569000244,0.0,0.0,0.7301692962646484,0.0,0.0,6.0,17.0,4.0,0.0,0.0,0.5342714190483093,-5.772883892059326
QTPSKNHDZLFWHK-UHFFFAOYSA-N,QTPSKNHDZLFWHK,Cc1c(Cl)cccc1NC(=S)Nc1ccccn1,geom_drugs,True,batch4,-5.667513370513916,0.2930921018123626,3.472562313079834,3.5275707244873047,1.0844261646270752,0.8443011045455933,1.0,0.8333140015602112,0.6666666865348816,1.0,1.96291983127594,0.0,0.0,4.075966358184815,0.4370146989822387,0.0,0.3863531351089477,0.0,0.0,9.0,14.0,2.0,2.0,0.0,0.1192797049880027,-5.667513370513916
QTSPCOIMSWKKOW-UHFFFAOYSA-N,QTSPCOIMSWKKOW,O=C(NNc1c(Cl)cccc1Cl)c1sccc1Cl,geom_drugs,True,batch4,-6.112531661987305,0.3040561974048614,1.3671622276306152,2.873731851577759,2.6343190670013428,0.8426380157470703,1.0,0.8908610939979553,0.8333333134651184,0.0,2.260413646697998,0.0,0.0,2.611741065979004,0.0,0.0,0.6242865324020386,0.0,0.0,1.0,13.0,3.0,0.0,0.0,0.151656687259674,-6.112531661987305
QTWGHTBKFVANGX-UHFFFAOYSA-N,QTWGHTBKFVANGX,O=C(O)C1CC1C(=O)Nc1cc(F)ccc1F,geom_drugs,True,batch4,-5.646470546722412,0.4099738895893097,1.5090620517730713,1.648021936416626,2.830721378326416,0.7002437114715576,1.0,0.918005645275116,0.8823529481887817,0.0,2.3761234283447266,0.0,0.0,2.911813497543335,0.0,0.0,0.7051517367362976,0.0,0.0,4.0,16.0,4.0,3.0,0.1066666692495346,0.2174054533243179,-5.646470546722412
QTWZICCBKBYHDM-UHFFFAOYSA-O,QTWZICCBKBYHDM,CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2,geom_drugs,True,batch4,-6.35399341583252,0.2608061134815216,1.3449183702468872,2.9068195819854736,2.82478666305542,0.9623799324035645,1.0,1.0,0.8500000238418579,0.0,2.2156522274017334,0.0,0.0,2.969092607498169,0.2537128329277038,0.0,0.6075392365455627,0.0,0.0,7.0,22.0,2.0,2.0,0.0,0.1556734293699264,-6.35399341583252
QTYUSVDINJAGQZ-UHFFFAOYSA-N,QTYUSVDINJAGQZ,CN1CCC(N2CC3CC(C2)c2cccc(=O)n2C3)CC1,geom_drugs,True,batch4,-5.611617565155029,0.2844426035881042,2.678795576095581,4.059221267700195,2.5836429595947266,1.0057921409606934,1.0,1.0,0.7142857313156128,0.0,2.2121896743774414,0.0,0.0650941133499145,1.6047163009643557,0.3865176141262054,0.1229855343699455,1.0,0.0,0.0,8.0,32.0,2.0,1.0,0.0,0.1000769585371017,-5.611617565155029
QUBGBAMKAQNKIG-UHFFFAOYSA-N,QUBGBAMKAQNKIG,CCNC(=O)C12CCC(C)(C(=O)C1Br)C2(C)C,geom_drugs,True,batch4,-4.842486381530762,0.284665048122406,0.4773592352867126,1.831004619598389,3.2735817432403564,0.8808315396308899,1.0,1.0,0.9411764740943908,0.0,2.1397454738616943,0.0,0.0,3.3286046981811523,0.0,0.0,0.2485176771879196,0.0,0.0,15.0,29.0,3.0,1.0,0.0,0.163737341761589,-4.842486381530762
QUVJSDYFWILINP-UHFFFAOYSA-N,QUVJSDYFWILINP,O=C(NCc1ccco1)C(=S)N1CCCCC1,geom_drugs,True,batch4,-5.728385925292969,0.3191334009170532,0.2705813944339752,1.9051798582077024,3.4002881050109863,0.8186379671096802,1.0,1.0,1.0,0.0,2.2357895374298096,0.0,0.0,1.6300253868103027,0.3758945763111114,0.0,0.8362231254577637,0.0,0.0,5.0,23.0,4.0,3.0,0.0,0.1308683156967163,-5.728385925292969
QUYGOZVWMSHCKB-UHFFFAOYSA-N,QUYGOZVWMSHCKB,S=C(NCc1ccccc1)NCc1ccc(Cl)cc1,geom_drugs,True,batch4,-5.637685775756836,0.269910603761673,1.5571659803390503,3.0477383136749268,2.752524852752685,0.9222078919410706,1.0,1.0,0.7368420958518982,0.0,2.14337158203125,0.0,0.0,3.312981605529785,0.4296343624591827,0.0,1.0,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.3959193527698517,-5.637685775756836
QUZJWFNAUJTZHU-UHFFFAOYSA-N,QUZJWFNAUJTZHU,Cc1cc(C(=O)NC2CCCC2)c2ccccc2n1,geom_drugs,True,batch4,-4.896040439605713,0.2864202558994293,3.294334888458252,4.102147102355957,1.7856377363204956,0.8768458962440491,1.0,1.0,0.6315789222717285,0.0,2.290884256362915,0.0,0.0,3.513777494430542,0.360443651676178,0.0,0.5548161268234253,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1408021003007888,-4.896040439605713
QVCNOONEHBXBPR-UHFFFAOYSA-O,QVCNOONEHBXBPR,C[NH+]1CCC(OC(=O)c2cccc(Br)c2)CC1,geom_drugs,True,batch4,-5.612888336181641,0.3186945617198944,0.2160248160362243,1.5484986305236816,3.3525032997131348,0.848974883556366,1.0,1.0,0.8823529481887817,0.0,2.3168184757232666,0.0,0.0405645072460174,2.983192443847656,0.0,0.0820880159735679,0.7835973501205444,0.0,0.0,3.0,24.0,3.0,1.0,0.0,0.1335391402244568,-5.612888336181641
QVGUCCHRJMBKNX-UHFFFAOYSA-N,QVGUCCHRJMBKNX,CCOC(=O)C1C(=O)NCC1c1ccccc1,geom_drugs,True,batch4,-5.702455043792725,0.3687235414981842,1.143939733505249,2.627603530883789,2.968636035919189,0.7788960337638855,1.0,1.0,1.0,0.0,2.1217641830444336,0.0,0.0455826595425605,2.993427038192749,0.5661648511886597,0.0460715405642986,0.4746662378311157,0.0,0.0,7.0,27.0,4.0,2.0,0.0,0.23982734978199,-5.702455043792725
QVRFKZXKVYYXDJ-UHFFFAOYSA-N,QVRFKZXKVYYXDJ,O=C(NNc1ccc(F)cc1F)c1c(F)cccc1Cl,geom_drugs,True,batch4,-7.0975022315979,0.3071076273918152,1.839593768119812,3.1314504146575928,2.372065782546997,0.8216774463653564,1.0,0.9305870532989502,0.75,1.0,1.933707594871521,0.0,0.0,2.0671329498291016,0.1226274967193603,0.0,0.5714628100395203,0.0,0.0,2.0,14.0,3.0,0.0,0.0,0.1933000534772873,-7.0975022315979
QVRUJMJSJXRQQT-HYXAFXHYSA-N,QVRUJMJSJXRQQT,O=C(Nc1nccs1)C1C2/C=C\CCCCC21,geom_drugs,True,batch4,-6.25877571105957,0.3120937645435333,2.3482913970947266,3.899215221405029,2.380734205245972,0.8142795562744141,1.0,1.0,0.7647058963775635,1.0,1.9804563522338867,0.0,0.0,4.341700077056885,0.1752334088087082,0.0,0.436954915523529,0.0,0.0,8.0,23.0,3.0,0.0,0.0,0.1919501423835754,-6.25877571105957
QVRXIBRZRFFPKA-UHFFFAOYSA-N,QVRXIBRZRFFPKA,CC1(C)CC(=O)C=C(Nc2ccc(F)c(Cl)c2)C1,geom_drugs,True,batch4,-6.259222030639648,0.2816499471664428,2.7680726051330566,3.977515459060669,2.317322969436645,0.8468243479728699,1.0,0.905859649181366,0.6666666865348816,2.0,1.6256355047225952,0.0,0.0,4.514760494232178,0.6192305684089661,0.0,1.0,0.0,0.0,1.0,15.0,1.0,1.0,0.0,0.1642518192529678,-6.259222030639648
QVSPTTXPVZTFNZ-UHFFFAOYSA-N,QVSPTTXPVZTFNZ,Cc1ccc(CC(=O)Nc2nccs2)cc1C,geom_drugs,True,batch4,-5.929920196533203,0.3213026225566864,2.39510726928711,3.588533878326416,2.8606321811676025,0.8012616634368896,1.0,1.0,0.7058823704719543,1.0,1.8648815155029297,0.0,0.0,4.6189398765563965,0.2098585665225982,0.0,0.6723811030387878,0.0,0.0,6.0,21.0,2.0,0.0,0.0,0.1600050628185272,-5.929920196533203
QVSWTRNCZXJAQM-UHFFFAOYSA-N,QVSWTRNCZXJAQM,O=C(NCc1ccc(Cl)cc1)c1ccc(Br)o1,geom_drugs,True,batch4,-5.220700740814209,0.3368020057678222,0.6707805395126343,2.175748348236084,2.9950742721557617,0.7938064336776733,1.0,1.0,0.9411764740943908,0.0,2.357130289077759,0.0,0.0,3.0753960609436035,0.0,0.0,0.631290853023529,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.1328916996717453,-5.220700740814209
QWBIZNDBLRAIKV-UHFFFAOYSA-N,QWBIZNDBLRAIKV,CC1(C)CC2CC(C)(CN2c2ncnc3ccccc23)C1,geom_drugs,True,batch4,-3.691694736480713,0.1920558661222458,5.330205917358398,5.092214107513428,0.0865042507648468,0.99168461561203,0.7075452208518982,0.6201061010360718,0.380952388048172,1.0,1.6862813234329224,0.0,0.041236538439989,4.890079021453857,0.0,0.1684373170137405,0.6979053616523743,0.0,0.0,5.0,10.0,1.0,0.0,0.0,0.1821120232343673,-3.691694736480713
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QWDSKAUNEGUKKN-UHFFFAOYSA-N,QWDSKAUNEGUKKN,Fc1ccccc1NC(=S)NCc1ccc(Cl)cc1,geom_drugs,True,batch4,-6.311745643615723,0.2750761806964874,2.472660779953003,3.930851697921753,2.7248611450195312,0.8798853158950806,1.0,0.8442438840866089,0.6842105388641357,1.0,1.9414986371994016,0.0,0.0,3.063421726226806,0.5420254468917847,0.0,1.0,0.0,0.0,2.0,15.0,2.0,2.0,0.0,0.1746721863746643,-6.311745643615723
QWLDFXSJCCEOHV-UHFFFAOYSA-N,QWLDFXSJCCEOHV,S=C(Nc1ccc(Cl)cc1Cl)Nn1cnnc1,geom_drugs,True,batch4,-6.6425371170043945,0.3404127061367035,1.3292773962020874,1.3399778604507446,2.4580001831054688,0.7760860323905945,1.0,0.8430428504943848,0.8235294222831726,1.0,1.9727274179458616,0.0,0.0,3.2941246032714844,0.5462393164634705,0.0,0.5062946677207947,0.0,0.0,1.0,13.0,3.0,1.0,0.0,0.3799939751625061,-6.6425371170043945
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QXEZJQOINAJWTM-UHFFFAOYSA-N,QXEZJQOINAJWTM,Cc1cccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,geom_drugs,True,batch4,-4.287250518798828,0.30721116065979,4.44808292388916,5.274687767028809,2.085633516311645,0.8306523561477661,0.9835699796676636,0.8961308598518372,0.523809552192688,0.0,2.4183740615844727,0.0,0.0,5.90768575668335,0.4570568203926086,0.0,0.3071091175079345,0.0,0.0,7.0,17.0,1.0,0.0,0.0,0.1328948587179184,-4.287250518798828
QXGFWXTXJVMYCN-UHFFFAOYSA-O,QXGFWXTXJVMYCN,O=C(C[NH+]1CCCCC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,geom_drugs,True,batch4,-4.454466342926025,0.268107920885086,4.171754837036133,4.814770698547363,1.8223531246185305,1.1887024641036987,1.0,1.0,0.4444444477558136,0.0,2.269460678100586,0.0,0.0400388687849044,4.385519504547119,0.460299015045166,0.0568954236805439,0.9771978855133056,0.0,0.0,5.0,22.0,3.0,1.0,0.0,0.1508487462997436,-4.454466342926025
QXJQYGMSKPCECK-UHFFFAOYSA-N,QXJQYGMSKPCECK,O=S(=O)(c1ccc(F)c2ccccc12)N1CCCCC1,geom_drugs,True,batch4,-5.442062854766846,0.2761325538158417,3.0921144485473637,2.3374223709106445,1.971059799194336,0.9026236534118652,1.0,0.9751774072647096,0.6499999761581421,0.0,2.28608512878418,0.0,0.0,0.7907518744468689,0.9053658843040466,0.0,1.0,0.0,0.0,8.0,21.0,3.0,0.0,0.0,0.2638583481311798,-5.442062854766846
QXQIEHRCZXQXLA-UHFFFAOYSA-N,QXQIEHRCZXQXLA,Cc1ccc(NNC(=O)c2cccs2)cc1Cl,geom_drugs,True,batch4,-6.30007791519165,0.3154130280017853,2.687509536743164,3.732317924499512,1.927708387374878,0.7956702709197998,1.0,0.9070757627487184,0.7647058963775635,2.0,1.811694383621216,0.0,0.0,4.771291732788086,0.3501667380332947,0.0,0.2615243792533874,0.0,0.0,8.0,16.0,3.0,0.0,0.0,0.2181107699871063,-6.30007791519165
QYFLTWYPVSSONI-UHFFFAOYSA-N,QYFLTWYPVSSONI,Cc1ccc(N2C(=S)SC3CS(=O)(=O)CC32)cc1,geom_drugs,True,batch4,-5.134888172149658,0.2590242326259613,4.340517520904541,4.649318218231201,1.4261828660964966,0.8605591654777527,0.8591373562812805,0.7976417541503906,0.5,0.0,2.215374231338501,0.0,0.0,7.108335494995117,0.3500751554965973,0.0,0.7074069976806641,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.2184005379676818,-5.134888172149658
QYMHHDJGISJEQN-UHFFFAOYSA-N,QYMHHDJGISJEQN,CCN1CCN(Cc2c3ccccc3cc3ccccc23)CC1,geom_drugs,True,batch4,-4.152786731719971,0.2732779383659363,4.55652379989624,5.019505023956299,1.268731951713562,1.0860215425491333,1.0,0.953302562236786,0.4347825944423675,0.0,2.298619747161865,0.0,0.0493948124349117,4.244199752807617,0.0,0.1297462731599807,0.70026695728302,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.0922022238373756,-4.152786731719971
QYTWRDALSSRJEQ-UHFFFAOYSA-N,QYTWRDALSSRJEQ,O=C(NOC(=O)c1ccccc1Cl)c1cccs1,geom_drugs,True,batch4,-6.645200729370117,0.3449986577033996,1.0156168937683103,2.4838106632232666,2.8153858184814453,0.7955555319786072,1.0,0.9289505481719972,0.8333333134651184,0.0,2.1389565467834477,0.0,0.0211120750755071,2.6152589321136475,0.0,0.0459922514855861,0.6768512725830078,0.0,0.0,6.0,15.0,4.0,1.0,0.0,0.3034307956695556,-6.645200729370117
QYUNQEYHKHKTFE-UHFFFAOYSA-N,QYUNQEYHKHKTFE,Nc1c(C(=O)N2CCOCC2)oc2ccccc12,geom_drugs,True,batch4,-6.362321853637695,0.3468706905841827,0.9801285862922668,1.3651660680770874,3.2056431770324707,0.7806164622306824,1.0,1.0,0.8888888955116272,0.0,2.3243937492370605,0.0,0.0,1.6120096445083618,0.47876837849617,0.0,0.6370134353637695,0.0,0.0,5.0,20.0,5.0,4.0,0.1449999958276748,0.1506968736648559,-6.362321853637695
QYWZUJQAUNKMIP-ZLIFDBKOSA-N,QYWZUJQAUNKMIP,CCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2,geom_drugs,True,batch4,-5.497042179107666,0.254344493150711,4.170343399047852,4.651190280914307,1.6896744966506958,0.9443441033363342,1.0,0.8714034557342529,0.550000011920929,1.0,1.9411725997924805,0.0,0.0,4.438595294952393,0.0,0.0,0.7337291240692139,0.0,0.0,3.0,17.0,1.0,2.0,0.0,0.1766648292541504,-5.497042179107666
QYYKNHJAZWYDGS-UHFFFAOYSA-N,QYYKNHJAZWYDGS,CCCOC(=O)Nc1c(C)cccc1C(C)C,geom_drugs,True,batch4,-4.191579341888428,0.3038244247436523,2.911271810531616,3.5461134910583496,1.5988694429397583,0.860501766204834,1.0,0.8754721879959106,0.6470588445663452,0.0,2.205075263977051,0.0,0.0212336387485265,3.5813188552856445,0.2870605587959289,0.0440394058823585,0.7403324842453003,0.0,0.0,9.0,19.0,3.0,1.0,0.0,0.2101610749959945,-4.191579341888428
QZBUWPVZSXDWSB-RYUDHWBXSA-N,QZBUWPVZSXDWSB,O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12,geom_drugs,True,batch4,-6.751798152923584,0.3222710788249969,1.191116452217102,2.7749500274658203,2.8984951972961426,0.8140215277671814,1.0,1.0,1.0,0.0,2.3081111907958984,0.0,0.0,2.009540557861328,0.2822977304458618,0.0,0.7964754700660706,0.0,0.0,4.0,26.0,4.0,2.0,0.0,0.2266008108854293,-6.751798152923584
QZCUCJNQPNVOFO-UHFFFAOYSA-N,QZCUCJNQPNVOFO,COc1ccccc1CNc1cc(C)ccc1C,geom_drugs,True,batch4,-4.983146190643311,0.2896512746810913,1.8954932689666748,3.2413854598999023,2.5810248851776123,0.869849443435669,1.0,1.0,0.7222222089767456,0.0,2.2605981826782227,0.0,0.0,3.684162378311157,0.0,0.0,0.5001277327537537,0.0,0.0,4.0,23.0,1.0,2.0,0.0,0.1348715275526046,-4.983146190643311
QZEOHVOTGGMHDI-UHFFFAOYSA-N,QZEOHVOTGGMHDI,CC1OC1(C)C(=O)C1=NNCC1c1ccccc1,geom_drugs,True,batch4,-5.76151704788208,0.3026242852210998,2.42466402053833,1.9137758016586304,2.857163429260254,0.8285878300666809,1.0,1.0,0.7777777910232544,1.0,1.964432716369629,0.0,0.0,1.860490202903748,0.3432384431362152,0.0,0.792189359664917,0.0,0.0,5.0,21.0,4.0,2.0,0.0,0.1979937404394149,-5.76151704788208
QZKYBSHSSVYMHZ-UHFFFAOYSA-N,QZKYBSHSSVYMHZ,Cc1cc(C)nc(NC(=S)Nc2cccc(F)c2)c1,geom_drugs,True,batch4,-5.267541408538818,0.2696785628795624,3.405037879943848,4.457160472869873,2.477171897888184,0.869792103767395,1.0,0.7976417541503906,0.5789473652839661,2.0,1.8165620565414429,0.0,0.0,4.80728006362915,0.0,0.0,0.2987619042396545,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.3000089228153229,-5.267541408538818
QZTCKOHOSODJKQ-UHFFFAOYSA-N,QZTCKOHOSODJKQ,Cc1ccccc1C1NC(=S)NC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch4,-5.658111572265625,0.2121810764074325,5.0604424476623535,4.564795017242432,0.2872316241264343,0.9989390969276428,0.9054374098777772,0.8235852122306824,0.4285714328289032,2.0,1.688831090927124,0.0,0.0,4.633697509765625,0.4706321358680725,0.0,1.0,0.0,0.0,6.0,17.0,1.0,2.0,0.0,0.2117236256599426,-5.658111572265625
QZWIKBCXHYFDBK-UHFFFAOYSA-N,QZWIKBCXHYFDBK,COC(=O)C(Nc1nccs1)(OC)C(F)(F)F,geom_drugs,True,batch4,-5.8884758949279785,0.3944309651851654,1.0136375427246094,2.38648009300232,3.127851963043213,0.7270824313163757,1.0,0.8977673649787903,1.0,0.0,2.1768722534179688,0.0,0.0105342613533139,1.363857626914978,0.7860352396965027,0.0244709718972444,0.715091347694397,0.0,0.0,8.0,16.0,5.0,2.0,0.0074999998323619,0.1287314891815185,-5.8884758949279785
RAFJTHHORYWJDF-GXDHUFHOSA-N,RAFJTHHORYWJDF,O=C(Cc1ccccc1)N/N=C/c1cccs1,geom_drugs,True,batch4,-5.223870754241943,0.3278124332427978,2.8792872428894043,4.270737648010254,2.183915376663208,0.7847455143928528,0.9765417575836182,0.7716982960700989,0.6470588445663452,1.0,2.0491087436676025,0.0,0.0,3.6528048515319824,0.0,0.0,0.2838447391986847,0.0,0.0,3.0,15.0,3.0,0.0,0.0,0.207243338227272,-5.223870754241943
RAHLKWTVTHEWQI-UHFFFAOYSA-N,RAHLKWTVTHEWQI,CCCc1[nH]c2ccc(C#N)cc2c1CCC,geom_drugs,True,batch4,-6.320875644683838,0.3023509681224823,2.961151599884033,2.224945306777954,2.158855676651001,0.8290179371833801,1.0,1.0,0.7647058963775635,1.0,1.969576358795166,0.0,0.0,3.23972487449646,0.5418853759765625,0.0,0.4224219918251037,0.0,0.0,11.0,26.0,1.0,1.0,0.0,0.3662672042846679,-6.320875644683838
RAJFTQCJONOXEM-UHFFFAOYSA-N,RAJFTQCJONOXEM,N=C1C(c2ccccc2)=C(O)C2CCc3ccccc3N12,geom_drugs,True,batch4,-5.336622714996338,0.2516687512397766,2.3468892574310303,3.652452945709229,2.3959381580352783,0.9162437319755554,1.0,1.0,0.761904776096344,2.0,1.9959779977798464,0.0,0.0,3.7893259525299072,0.2419357895851135,0.0,0.8538269996643066,1.0,0.3850494027137756,7.0,20.0,3.0,1.0,0.0,0.2260792255401611,-5.336622714996338
RARDGJRBMJOWHZ-UHFFFAOYSA-N,RARDGJRBMJOWHZ,CC(C)NC(=O)CC1OC(=O)c2ccccc21,geom_drugs,True,batch4,-6.828255653381348,0.3573024272918701,0.471532255411148,1.301954984664917,3.195139646530152,0.7795268893241882,1.0,1.0,1.0,0.0,2.2191853523254395,0.0,0.0212962254881858,2.4628448486328125,0.0,0.0487900525331497,0.7606106400489807,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.3494085073471069,-6.828255653381348
RAYWTBJRRQFSID-UHFFFAOYSA-N,RAYWTBJRRQFSID,COc1ccc(-c2cc(C(F)(F)F)nc(N)n2)cc1,geom_drugs,True,batch4,-6.240998268127441,0.3392575979232788,2.44031286239624,3.5324528217315674,2.0062365531921387,0.7778351306915283,1.0,0.9929835200309752,0.6842105388641357,1.0,1.7921265363693235,0.0,0.0004817308799829,6.37858772277832,0.255520761013031,0.0120447948575019,0.6584837436676025,0.0,0.0,4.0,18.0,2.0,2.0,0.0085833333432674,0.1396822333335876,-6.240998268127441
RBGHVLAZSQXTLL-UHFFFAOYSA-N,RBGHVLAZSQXTLL,Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccccc1,geom_drugs,True,batch4,-6.292428016662598,0.2906809449195862,3.119300365447998,3.432746410369873,1.4948070049285889,0.8485447764396667,1.0,1.0,0.7222222089767456,1.0,1.8467695713043213,0.0,0.0,4.413640975952148,0.5251671671867371,0.0,1.0,0.0,0.0,3.0,22.0,1.0,1.0,0.0,0.1425698846578598,-6.292428016662598
RBPBKPHHGCKBLO-UHFFFAOYSA-N,RBPBKPHHGCKBLO,Cc1ccccc1NC(=O)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-5.744472980499268,0.3030630350112915,2.476172924041748,3.521146059036255,1.9049509763717647,0.8448458909988403,1.0,1.0,0.75,0.0,2.3991446495056152,0.0,0.0006320139509625,6.623685836791992,0.3562453091144562,0.0118409367278218,0.5993950366973877,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.141428530216217,-5.744472980499268
RBRVMADVSBTEGC-UHFFFAOYSA-N,RBRVMADVSBTEGC,CCN1/C(=C\c2ccc3ccccc3[n+]2CC)Sc2cc(C)ccc21,geom_drugs,True,batch4,-7.162402153015137,0.250123530626297,2.1070661544799805,3.1670939922332764,2.0593512058258057,1.1766594648361206,1.0,1.0,0.7200000286102295,0.0,2.183185338973999,0.0,0.0,5.089865684509277,0.4679256677627563,0.0,0.8206800818443298,0.0,0.0,10.0,27.0,2.0,1.0,0.0,0.2303004264831543,-7.162402153015137
RBZUYPGOVLZESC-UHFFFAOYSA-N,RBZUYPGOVLZESC,CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)CC2c1ccsc1,geom_drugs,True,batch4,-4.6043782234191895,0.2095488160848617,4.513507843017578,3.784153699874878,1.3481814861297607,1.1493046283721924,0.8372156620025635,0.7198113203048706,0.4000000059604645,0.0,2.347084045410156,0.0,0.0,7.378965854644775,0.6348522305488586,0.0,0.356049120426178,0.0,0.0,7.0,13.0,2.0,0.0,0.0,0.1316346824169159,-4.6043782234191895
RCMQMHOLHDLNKV-UHFFFAOYSA-N,RCMQMHOLHDLNKV,CSc1ccc(C(=S)N2CCN(C)CC2)cc1,geom_drugs,True,batch4,-5.339750289916992,0.2842419445514679,3.0970444679260254,4.025181293487549,2.09756851196289,0.8828673958778381,1.0,0.8973469734191895,0.7058823704719543,0.0,2.2988858222961426,0.0,0.000999471056275,7.313444137573242,0.2318515032529831,0.1373763084411621,0.8213740587234497,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.1685933321714401,-5.339750289916992
RCPJURFJDJJINB-UHFFFAOYSA-N,RCPJURFJDJJINB,COCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,geom_drugs,True,batch4,-6.131807804107666,0.3506832122802734,0.4303904771804809,2.091444492340088,3.2597506046295166,0.7757419347763062,1.0,1.0,1.0,0.0,2.3048036098480225,0.0,0.0,2.8151731491088867,0.0,0.0,0.7095754146575928,0.0,0.0,6.0,21.0,4.0,2.0,0.0,0.2816641330718994,-6.131807804107666
RCRZMWJKAQMPPT-UHFFFAOYSA-N,RCRZMWJKAQMPPT,CC1CCCCN1Cc1ccc(N(C)C)cc1,geom_drugs,True,batch4,-6.2557783126831055,0.2964572310447693,1.573598861694336,2.9575772285461426,2.7087769508361816,0.8882580399513245,1.0,1.0,0.7647058963775635,0.0,2.34671401977539,0.0,0.0331104323267936,4.891599178314209,0.0,0.1354188323020935,0.4269329309463501,0.0,0.0,5.0,26.0,2.0,2.0,0.0,0.1198621839284896,-6.2557783126831055
RCYLUNPFECYGDW-UHFFFAOYSA-N,RCYLUNPFECYGDW,CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1,geom_drugs,True,batch4,-5.261842727661133,0.2464304566383361,4.473942279815674,4.486867904663086,0.7196100354194641,0.9932903051376344,1.0,1.0,0.523809552192688,1.0,1.7822383642196655,0.0,0.0,7.487967491149902,0.3172447681427002,0.0,0.2092924267053604,0.0,0.0,4.0,20.0,0.0,1.0,0.0,0.1747336536645889,-5.261842727661133
RCZLNXMSMDZGPD-UHFFFAOYSA-N,RCZLNXMSMDZGPD,O=C(Nc1ccncc1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch4,-4.797807693481445,0.3401000797748565,0.9217676520347596,2.249619960784912,2.988438367843628,0.804444432258606,1.0,1.0,0.8888888955116272,0.0,2.3109495639801025,0.0,0.0246606133878231,1.6987353563308716,0.3869079351425171,0.0433218106627464,0.431752860546112,0.0,0.0,3.0,17.0,4.0,2.0,0.0,0.2400255054235458,-4.797807693481445
RDFXCMOFAWXGGE-XYOKQWHBSA-N,RDFXCMOFAWXGGE,O=C1N/C(=C/c2ccsc2)C(=O)N1c1ccccc1,geom_drugs,True,batch4,-6.760741233825684,0.3333109021186828,1.6356920003890991,1.4398372173309326,2.281183958053589,0.8095483779907227,1.0,1.0,0.8421052694320679,0.0,2.27890682220459,0.0,0.0176265612244606,2.3055741786956787,0.1533804237842559,0.043058231472969,0.5603724122047424,0.0,0.0,3.0,17.0,4.0,1.0,0.0,0.1479311734437942,-6.760741233825684
RDKOIBFYQJHVRZ-UHFFFAOYSA-N,RDKOIBFYQJHVRZ,CC1CSc2n(-c3cccc(C(F)(F)F)c3)cc(-c3ccccc3)[n+]21,geom_drugs,True,batch4,-5.214125633239746,0.2513434588909149,4.866011142730713,4.919890880584717,0.4632289409637451,1.0849032402038574,1.0,0.9192217588424684,0.4799999892711639,0.0,2.23073959350586,0.0,0.0005945231532678,6.907243728637695,0.2951311469078064,0.0369315147399902,0.5237764120101929,0.0,0.0,3.0,17.0,2.0,0.0,0.0,0.2092173099517822,-5.214125633239746
RDMLJBHZMUZXEL-UHFFFAOYSA-N,RDMLJBHZMUZXEL,CNC(=O)c1cc2cc(Cl)cc(OC)c2oc1=O,geom_drugs,True,batch4,-5.425858974456787,0.3523924946784973,2.9057114124298096,3.915086507797241,2.078358888626098,0.7784085869789124,0.9749765992164612,0.7198113203048706,0.6666666865348816,0.0,2.315911769866944,0.0,0.0223469641059637,2.672648906707764,0.0,0.0479118302464485,0.6113707423210144,0.0,0.0,2.0,13.0,4.0,3.0,0.1138666644692421,0.1735529899597168,-5.425858974456787
RDUOSIUGTZVTHR-UHFFFAOYSA-O,RDUOSIUGTZVTHR,CC1(C)CC(=O)CC2(C1)[NH2+]CC(c1ccccc1)c1c2[nH]c2ccccc12,geom_drugs,True,batch4,-6.325902462005615,0.2546749711036682,4.3561530113220215,4.372805118560791,0.9444847106933594,1.2442437410354614,1.0,1.0,0.5555555820465088,1.0,1.8842872381210327,0.0,0.0325671434402465,4.782694339752197,0.0,0.1218366995453834,0.2716045677661896,0.0,0.0,8.0,25.0,3.0,1.0,0.0,0.3946127295494079,-6.325902462005615
REBSXDVONHFKLE-UHFFFAOYSA-N,REBSXDVONHFKLE,CCn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch4,-5.534792900085449,0.3014476299285888,2.664428472518921,3.9728212356567374,2.7244348526000977,0.8251183032989502,0.986375629901886,0.8430278301239014,0.6842105388641357,1.0,2.074395656585694,0.0,0.0,4.108479022979736,0.2967199087142944,0.0,0.3040818572044372,0.0,0.0,5.0,14.0,2.0,0.0,0.0,0.1686750501394271,-5.534792900085449
REONECMWKZYBTN-UHFFFAOYSA-N,REONECMWKZYBTN,Cc1ccc(N=Cc2cccc(O)c2O)c(C)c1,geom_drugs,True,batch4,-6.443551063537598,0.3023104965686798,0.5475295186042786,2.161452054977417,3.115462303161621,0.8139641284942627,1.0,1.0,0.8888888955116272,2.0,1.597779631614685,0.0,0.0,4.166347026824951,0.0580707378685474,0.0,0.4199026226997375,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.1579879224300384,-6.443551063537598
RERGRKSECJIJMI-UHFFFAOYSA-N,RERGRKSECJIJMI,S=C(NCc1ccccc1Cl)Nc1ccccc1Cl,geom_drugs,True,batch4,-6.1343183517456055,0.2721976339817047,1.6445035934448242,3.045719146728516,2.8102197647094727,0.9145233035087584,1.0,1.0,0.7894737124443054,0.0,2.338446140289306,0.0,0.0,3.3031818866729736,0.4265742599964142,0.0,0.8349841237068176,0.0,0.0,7.0,19.0,2.0,1.0,0.0,0.2287232428789138,-6.1343183517456055
RETZWKAIXPOBFZ-UHFFFAOYSA-N,RETZWKAIXPOBFZ,COc1cc2c(cc1OC)C(C(C)C)=NC(C)(C)C2,geom_drugs,True,batch4,-5.091835021972656,0.2414903193712234,3.813557386398315,4.580078125,1.7614558935165403,0.9453476667404176,0.9094591736793518,0.7976417541503906,0.5263158082962036,0.0,2.323023557662964,0.0,0.0,3.318409204483032,0.4233761727809906,0.0,1.0,0.0,0.0,7.0,16.0,2.0,2.0,0.0,0.2965576648712158,-5.091835021972656
REYMHRRAMQYIQD-UHFFFAOYSA-N,REYMHRRAMQYIQD,Cc1ccc(CNc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch4,-5.93848991394043,0.3187559843063354,1.5020469427108765,2.897438287734986,2.898901462554932,0.8047885298728943,1.0,1.0,0.8333333134651184,1.0,1.958924412727356,0.0,0.0,2.7392778396606445,0.6314265727996826,0.0,0.7360327839851379,0.0,0.0,4.0,20.0,3.0,3.0,0.0,0.1593061983585357,-5.93848991394043
RFBDIQLOOAWNRP-UHFFFAOYSA-N,RFBDIQLOOAWNRP,O=C(Nc1ccc(Cl)cn1)Nc1ccccc1Cl,geom_drugs,True,batch4,-5.659528732299805,0.3400684297084808,1.4651002883911133,3.08988094329834,2.442464828491211,0.8021218776702881,1.0,0.9548940062522888,0.8333333134651184,0.0,2.417149066925049,0.0,0.0208673402667045,2.860745668411255,0.0,0.042952973395586,0.3998588323593139,0.0,0.0,2.0,16.0,4.0,1.0,0.0,0.1379058510065078,-5.659528732299805
RFFCNHNTTKNPRR-UHFFFAOYSA-N,RFFCNHNTTKNPRR,CN1Cc2c(c(C#N)c(N)n(C)c2=S)CC1(C)C,geom_drugs,True,batch4,-4.144099235534668,0.0911541655659675,6.600669860839844,5.369330883026123,-1.0463199615478516,0.8818351030349731,0.2609060704708099,0.1994104385375976,0.1666666716337204,1.0,1.8310978412628172,0.0,0.0037664088886231,6.934963703155518,0.7624484896659851,0.1231755539774894,1.0,0.0,0.0,4.0,4.0,1.0,2.0,0.0,0.2512769103050232,-4.144099235534668
RFZKJGKWXQAEDV-UHFFFAOYSA-N,RFZKJGKWXQAEDV,Cc1ccc(CC(=O)NCc2cccnc2)cc1,geom_drugs,True,batch4,-5.512646675109863,0.2976016104221344,1.517242193222046,1.6221033334732056,2.7910609245300293,0.8366738557815552,1.0,1.0,0.7777777910232544,1.0,2.0717363357543945,0.0,0.0,2.182109832763672,0.3858639895915985,0.0,0.944997787475586,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1288285106420517,-5.512646675109863
RGTWJTASNNQAAH-UHFFFAOYSA-N,RGTWJTASNNQAAH,Cc1ccc(NC(=O)Nc2ccc(F)cc2)nc1,geom_drugs,True,batch4,-5.178133010864258,0.3490708172321319,3.070004463195801,4.056962490081787,2.378805637359619,0.7721863985061646,0.9902191162109376,0.6979365348815918,0.6111111044883728,1.0,1.9168089628219604,0.0,0.0178368743509054,4.0921549797058105,0.0,0.043527815490961,0.2673401832580566,0.0,0.0,3.0,14.0,4.0,1.0,0.0,0.2127103060483932,-5.178133010864258
RHGWLXYGNFWRFV-ZROIWOOFSA-N,RHGWLXYGNFWRFV,C/C(=N/NC(=O)c1ccco1)c1cccnc1,geom_drugs,True,batch4,-4.762182712554932,0.3380254805088043,4.699678897857666,3.548992156982422,-0.3897155821323395,0.7357132434844971,0.7949843406677246,0.6719930768013,0.529411792755127,0.0,2.209768056869507,0.0,0.014344872906804,5.3339715003967285,0.6296387314796448,0.0447840131819248,0.6180030107498169,0.0,0.0,5.0,13.0,2.0,1.0,0.0499333329498767,0.1499894708395004,-4.762182712554932
RHJUFWGERXBRTQ-UHFFFAOYSA-N,RHJUFWGERXBRTQ,CC1Cc2ccccc2N1C(=S)NC(=O)C1(C)CC1(Cl)Cl,geom_drugs,True,batch4,-4.579079627990723,0.2301471531391143,4.567084312438965,5.812885284423828,2.1898226737976074,1.028071641921997,0.9069556593894958,0.8454599976539612,0.4761904776096344,0.0,2.257737874984741,0.0,0.0,7.660400390625,0.0,0.0,0.0930537059903144,0.0,0.0,3.0,16.0,1.0,0.0,0.0,0.2299896478652954,-4.579079627990723
RHMYHGQXWBKCMJ-UHFFFAOYSA-N,RHMYHGQXWBKCMJ,O=C(Cc1ccc(Cl)cc1)Nc1ncccn1,geom_drugs,True,batch4,-5.4984211921691895,0.3683443665504455,1.3019338846206665,2.7189595699310303,2.968845844268799,0.7536630630493164,1.0,0.9192217588424684,0.8235294222831726,0.0,2.425907850265503,0.0,0.0,3.289956331253052,0.0,0.0,0.6837935447692871,0.0,0.0,2.0,17.0,4.0,0.0,0.0,0.1338815242052078,-5.4984211921691895
RHOPKNAPSLGREM-UHFFFAOYSA-N,RHOPKNAPSLGREM,O=C(Nc1cccc(F)c1)Nc1cccc(Cl)c1,geom_drugs,True,batch4,-6.15482234954834,0.3233129978179931,3.899319887161255,4.4332685470581055,1.2338002920150757,0.7843440771102905,0.9015638828277588,0.6707769632339478,0.6111111044883728,1.0,1.8530069589614868,0.0,0.0309690721333026,4.373959541320801,0.3184547126293182,0.0437081418931484,0.4997339248657226,0.0,0.0,5.0,12.0,3.0,2.0,0.0,0.5083354115486145,-6.15482234954834
RHPHIDDIYSRLDB-UHFFFAOYSA-N,RHPHIDDIYSRLDB,COC(=O)C1=C(C)NC(=S)NC1c1ccco1,geom_drugs,True,batch4,-4.55047082901001,0.2970112264156341,3.929642915725708,3.153766393661499,1.1759217977523804,0.7664802670478821,0.731923520565033,0.6201061010360718,0.529411792755127,1.0,1.7983176708221436,0.0,0.0355552695691585,4.123439788818359,0.4317251741886139,0.044003702700138,0.6412394642829895,0.0,0.0,3.0,11.0,2.0,4.0,0.0233333334326744,0.2342883795499801,-4.55047082901001
RHPSFFNWOPJXDH-UHFFFAOYSA-N,RHPSFFNWOPJXDH,CCN(C(=S)Nc1cccnc1)c1ccccc1,geom_drugs,True,batch4,-3.839586496353149,0.2984653115272522,0.534278154373169,2.166311740875244,3.2781269550323486,0.8525591492652893,1.0,1.0,0.8888888955116272,0.0,2.181731700897217,0.0,0.0,2.486438035964966,0.0,0.0,0.4127663373947143,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.2862768173217773,-3.839586496353149
RHRRXBKEBUYZJL-UHFFFAOYSA-N,RHRRXBKEBUYZJL,S=C(Nc1ccccc1)N1N=CCC1c1ccccc1,geom_drugs,True,batch4,-4.061159610748291,0.2274240553379058,4.445887565612793,5.567320346832275,2.4250423908233643,0.9146379828453064,0.8210479021072388,0.6460495591163635,0.449999988079071,0.0,2.611438035964966,0.0,0.0,4.6234540939331055,0.2515077888965606,0.0,0.9936550259590148,0.0,0.0,3.0,12.0,1.0,1.0,0.0,0.1780172139406204,-4.061159610748291
RHVLVOXVZFRCAX-UHFFFAOYSA-N,RHVLVOXVZFRCAX,CC1(C)Cc2ccccc2C(=NCC(=O)O)N1,geom_drugs,True,batch4,-4.614896297454834,0.3059646487236023,4.632331371307373,3.834404706954956,1.823864459991455,0.7870393991470337,0.7935730814933777,0.7935730814933777,0.529411792755127,1.0,1.9298434257507324,0.0,0.0570067465305328,5.004436016082764,0.5509470701217651,0.1286591589450836,0.2067235559225082,0.0,0.0,2.0,13.0,0.0,0.0,0.0,0.1284046471118927,-4.614896297454834
RIALSAWSDNZIDK-ZROIWOOFSA-N,RIALSAWSDNZIDK,C/C(=N/NC(=O)c1ccccn1)c1ccco1,geom_drugs,True,batch4,-4.572820663452148,0.3771390318870544,3.1226255893707275,3.872825145721436,1.9077228307724,0.7298924922943115,0.958688735961914,0.6979365348815918,0.6470588445663452,0.0,2.229163885116577,0.0,0.0,4.927226543426514,0.3080058097839355,0.0,0.644101619720459,0.0,0.0,8.0,13.0,4.0,1.0,0.0998666658997535,0.1363677382469177,-4.572820663452148
RICBSTFZGAJTFJ-JJPRUIFNSA-N,RICBSTFZGAJTFJ,Fc1cccc(Cl)c1/C=N/Nc1c(Cl)cncc1Cl,geom_drugs,True,batch4,-6.196626663208008,0.2894702851772308,2.5432052612304688,3.7620108127594,2.511438131332397,0.8507240414619446,1.0,0.9934188723564148,0.7368420958518982,1.0,1.9310884475708008,0.0,0.0,4.806024074554443,0.0,0.0,0.4274559319019317,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1377586871385574,-6.196626663208008
RIGZALWJVHTLOB-UHFFFAOYSA-N,RIGZALWJVHTLOB,Cc1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1,geom_drugs,True,batch4,-5.30797815322876,0.2389252334833145,4.250280857086182,5.126932144165039,2.47257661819458,0.914351224899292,0.946696639060974,0.7716982960700989,0.5263158082962036,2.0,1.906092643737793,0.0,0.0,4.924835205078125,0.1557561159133911,0.0,0.9180848002433776,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.2586617171764374,-5.30797815322876
RIHDUOOUUQQEMV-UHFFFAOYSA-N,RIHDUOOUUQQEMV,C=C(C)C(C)(C#CCN1CCCC1)OC(C)=O,geom_drugs,True,batch4,-5.005033016204834,0.2950806617736816,1.8899500370025637,3.3489503860473637,2.9141292572021484,0.873663067817688,1.0,1.0,0.8235294222831726,1.0,2.0989792346954346,0.0,0.0382541045546531,3.8895516395568848,0.0,0.0861653685569763,0.7303627133369446,0.0,0.0,10.0,26.0,3.0,1.0,0.0,0.1334568262100219,-5.005033016204834
RIJFNUHYNBVLOZ-DOOHLRMFSA-O,RIJFNUHYNBVLOZ,C[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)C1C=Nc3ccccc31)C2,geom_drugs,True,batch4,-6.385099411010742,0.2816091775894165,0.7704182267189026,1.2719517946243286,3.0865371227264404,0.966939091682434,1.0,1.0,0.8571428656578064,1.0,1.7091280221939087,0.0,0.0701616108417511,2.5347821712493896,0.7589613795280457,0.0783691257238388,0.5593798756599426,0.0,0.0,5.0,27.0,4.0,3.0,0.0,0.1521011441946029,-6.385099411010742
RIJPSGUIIPVCOU-UHFFFAOYSA-N,RIJPSGUIIPVCOU,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCc2ccccc21,geom_drugs,True,batch4,-4.834839820861816,0.272411972284317,0.2286826968193054,1.9271761178970337,3.200167655944824,0.913835108280182,1.0,1.0,0.949999988079071,0.0,2.1519775390625,0.0,0.0,2.587292432785034,0.0,0.0,0.7884950041770935,0.0,0.0,4.0,24.0,3.0,0.0,0.0,0.20525823533535,-4.834839820861816
RIQKRAPKLNFQBN-UHFFFAOYSA-N,RIQKRAPKLNFQBN,O=C1C2CC=CCC2C(=O)N1CNc1ccccc1,geom_drugs,True,batch4,-6.727538108825684,0.3003605604171753,0.6363235116004944,2.193434238433838,3.099764347076416,0.8491182923316956,1.0,1.0,0.8947368264198303,0.0,2.186950445175171,0.0,0.0,2.40588903427124,0.0,0.0,0.8676016330718994,0.0,0.0,7.0,24.0,4.0,0.0,0.0,0.1405377238988876,-6.727538108825684
RIROIODAMAWBBH-RVSPLBMKSA-N,RIROIODAMAWBBH,C[C@@H]1ON(C2CCCCC2)[C@H]2c3nc4ccccc4n3C[C@@H]12,geom_drugs,True,batch4,-6.166974067687988,0.2982816994190216,3.652641534805298,4.647497653961182,2.3012640476226807,1.013218641281128,1.0,1.0,0.5909090638160706,0.0,2.25306248664856,0.0,0.0972946509718895,3.080717086791992,0.2674644887447357,0.1952827125787735,0.5717688202857971,0.0,0.0,7.0,20.0,2.0,0.0,0.0,0.2240936458110809,-6.166974067687988
RJIDGRHOHFDKKB-UHFFFAOYSA-N,RJIDGRHOHFDKKB,COC(=O)CC1=NN(c2ccccc2)C(=O)C1,geom_drugs,True,batch4,-5.002692222595215,0.3744319379329681,2.2992935180664062,3.4888644218444824,2.5169503688812256,0.742222249507904,1.0,0.7457547783851624,0.7647058963775635,1.0,1.769547939300537,0.0,0.015203496441245,1.1401244401931765,0.7734145522117615,0.0439168103039264,1.0,0.0,0.0,4.0,14.0,5.0,2.0,0.0,0.1517729759216308,-5.002692222595215
RJQFAUWALZIOOF-UHFFFAOYSA-N,RJQFAUWALZIOOF,CCC(=O)N1CCN=C1SCc1ccccc1Cl,geom_drugs,True,batch4,-5.49912691116333,0.2852331399917602,2.2035882472991943,3.273532152175904,2.0142529010772705,0.880745530128479,1.0,0.9070757627487184,0.7222222089767456,1.0,2.052727222442627,0.0,0.0234018955379724,4.823642730712891,0.2613857090473175,0.090469978749752,0.9332569241523744,0.0,0.0,7.0,16.0,2.0,0.0,0.0,0.15361088514328,-5.49912691116333
RJZBINCECOVLGV-UHFFFAOYSA-N,RJZBINCECOVLGV,Cc1cccc(NC(=S)Nc2ccccn2)c1C,geom_drugs,True,batch4,-6.042808532714844,0.2911801636219024,2.947434186935425,4.085993766784668,2.9328861236572266,0.8476558923721313,1.0,0.8973469734191895,0.6666666865348816,1.0,1.875571608543396,0.0,0.0,4.607000350952148,0.0,0.0,0.2682497203350067,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1900594830513,-6.042808532714844
RKXSCUIGOWGMQK-UHFFFAOYSA-N,RKXSCUIGOWGMQK,O=C(C1CC1)N1CCN=C1SCc1ccc(Cl)cc1,geom_drugs,True,batch4,-4.549731731414795,0.286749929189682,2.588441848754883,3.337322473526001,1.9250255823135376,0.9145233035087584,1.0,0.8333140015602112,0.6315789222717285,1.0,2.025580406188965,0.0,0.0545606240630149,4.549798488616943,0.4129601418972015,0.0860390737652778,1.0,0.0,0.0,8.0,15.0,2.0,0.0,0.0,0.139798417687416,-4.549731731414795
RLFAPDISZTWNHC-UHFFFAOYSA-N,RLFAPDISZTWNHC,Cc1cc(N2CCOCC2)c2c(N)c(C)cc(C)c2n1,geom_drugs,True,batch4,-5.047011852264404,0.2105451673269271,4.79096794128418,5.4753828048706055,1.710065484046936,0.9385519623756408,0.8194095492362976,0.676061749458313,0.4000000059604645,1.0,1.9909474849700928,0.0,6.748555460944772e-05,8.44162368774414,0.0633037462830543,0.1297953724861145,0.1610822081565857,0.0,0.0,3.0,15.0,2.0,3.0,0.0,0.1812434643507003,-5.047011852264404
RLHJBHICWYJTAM-MHWRWJLKSA-O,RLHJBHICWYJTAM,C/C(=N\N1CC[NH+](C)CC1)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch4,-6.351160049438477,0.3125506043434143,0.8136915564537048,1.4737542867660522,3.038683652877808,0.9136344194412231,1.0,1.0,0.8333333134651184,0.0,2.1733386516571045,0.0,0.0890573486685752,4.576573848724365,0.3986760675907135,0.1430249810218811,0.9046027660369872,0.0,0.0,3.0,25.0,3.0,0.0,0.0,0.1268745064735412,-6.351160049438477
RLOYILWRARHJMJ-UHFFFAOYSA-N,RLOYILWRARHJMJ,CNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,geom_drugs,True,batch4,-5.340670108795166,0.319093644618988,3.076434135437012,3.963277339935303,1.8831233978271484,0.8112114667892456,1.0,0.8195165395736694,0.7058823704719543,1.0,1.8079910278320312,0.0,0.0108395209535956,4.9265666007995605,0.1881558150053024,0.0456774272024631,0.6412703394889832,0.0,0.0,6.0,15.0,2.0,2.0,0.0,0.1857618540525436,-5.340670108795166
RLSWHNDIGCWNCD-UHFFFAOYSA-N,RLSWHNDIGCWNCD,NC(=NC(=O)c1ccccc1)N1CCOCC1,geom_drugs,True,batch4,-6.581887245178223,0.3561013340950012,2.1271982192993164,3.5990593433380127,2.404703140258789,0.769204318523407,1.0,0.8454599976539612,0.7647058963775635,1.0,2.0562593936920166,0.0,0.0227642636746168,3.547516107559204,0.0,0.0469240806996822,0.2489026188850402,0.0,0.0,5.0,15.0,4.0,0.0,0.1055999994277954,0.1806947886943817,-6.581887245178223
RLVPFNVKJFNNMO-UHFFFAOYSA-N,RLVPFNVKJFNNMO,O=C1CCc2nc3sc4c(c3c(=O)n2N1)CCCC4,geom_drugs,True,batch4,-6.881846904754639,0.3089986443519592,1.6587036848068235,3.2343971729278564,2.3949103355407715,0.8188387155532837,1.0,1.0,0.9473684430122375,1.0,1.861889362335205,0.0,0.0,3.764899015426636,0.2494528740644455,0.0,0.8504320979118347,0.0,0.0,8.0,20.0,4.0,0.0,0.0531999990344047,0.2426157891750335,-6.881846904754639
RLXPLHLLCIBNAN-UHFFFAOYSA-N,RLXPLHLLCIBNAN,O=C(NCc1ccccc1)c1ccc(Br)cc1,geom_drugs,True,batch4,-5.578980445861816,0.3310109376907348,0.3484249711036682,1.6829572916030884,3.366883516311645,0.8016631007194519,1.0,1.0,0.8823529481887817,0.0,2.427687883377075,0.0,0.0,2.392752885818481,0.0,0.0,0.4027096033096313,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1233156397938728,-5.578980445861816
RMBRKIYYCCZRSN-UHFFFAOYSA-N,RMBRKIYYCCZRSN,COc1ccc(Cl)cc1C(=O)Nc1cccnc1,geom_drugs,True,batch4,-5.136293411254883,0.3364806771278381,0.5394051671028137,2.1881492137908936,3.3318798542022705,0.7942365407943726,1.0,1.0,0.9444444179534912,0.0,2.34981918334961,0.0,0.0,2.89558482170105,0.0,0.0,0.4950715601444244,0.0,0.0,6.0,20.0,4.0,2.0,0.0,0.190457597374916,-5.136293411254883
RMBZFWLMYVPNGI-UHFFFAOYSA-N,RMBZFWLMYVPNGI,O=C1Nc2cccnc2N(C(=O)CCl)c2ccccc21,geom_drugs,True,batch4,-4.773003578186035,0.215043768286705,4.684525012969971,5.437593460083008,1.7223105430603027,0.8422365784645081,0.6830130219459534,0.47258260846138,0.4000000059604645,1.0,1.985129952430725,0.0,0.0,5.911656379699707,0.2572254240512848,0.0,0.0661856904625892,0.0,0.0,1.0,9.0,3.0,1.0,0.0230000000447034,0.3267596960067749,-4.773003578186035
RMCOFTBYNFUWKV-UHFFFAOYSA-N,RMCOFTBYNFUWKV,O=C(Nc1cccc2c1CCCC2)c1ccccc1Cl,geom_drugs,True,batch4,-5.505447864532471,0.2705479562282562,2.721628189086914,3.7413489818573,1.9894137382507324,0.9200000166893004,1.0,1.0,0.699999988079071,0.0,2.127155065536499,0.0,0.0,2.6126012802124023,0.0,0.0,0.6571511626243591,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1307548433542251,-5.505447864532471
RMEGRDJVZXCZQP-UHFFFAOYSA-N,RMEGRDJVZXCZQP,O=C(NC1CCCc2ccccc21)c1c(F)cccc1Cl,geom_drugs,True,batch4,-6.168299674987793,0.2647906243801117,2.383946180343628,3.7275350093841553,2.8049333095550537,0.942336916923523,1.0,1.0,0.7142857313156128,0.0,2.147921323776245,0.0,0.0,3.1798770427703857,0.486441433429718,0.0,0.5437065362930298,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.2565298676490783,-6.168299674987793
RMMJZJDYJLDOHX-UHFFFAOYSA-N,RMMJZJDYJLDOHX,CC1CN(C(=S)Nc2ccccc2)N(c2ccccc2)C1,geom_drugs,True,batch4,-4.523589134216309,0.226954385638237,4.18914794921875,4.913451194763184,1.4271326065063477,0.9942939281463624,0.8825435638427734,0.6460495591163635,0.4761904776096344,0.0,2.3628573417663574,0.0,0.0,4.245250701904297,0.3696445822715759,0.0,0.7152172923088074,0.0,0.0,5.0,12.0,2.0,1.0,0.0,0.2734678983688354,-4.523589134216309
RMRCIUGTXUYGNZ-UHFFFAOYSA-N,RMRCIUGTXUYGNZ,O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccccc21,geom_drugs,True,batch4,-4.275573253631592,0.236927181482315,4.401881694793701,3.901311159133911,0.4027333259582519,0.9193978309631348,0.8648106455802917,0.65984708070755,0.5,0.0,2.30128026008606,0.0,0.0,5.160121917724609,0.1828905194997787,0.0,0.6918176412582397,0.0,0.0,4.0,12.0,2.0,0.0,0.0,0.1552068293094635,-4.275573253631592
RMZISRYKSUXTJQ-UHFFFAOYSA-N,RMZISRYKSUXTJQ,Cc1ccn2c(NC(C)(C)C)c(-c3cccs3)nc2c1,geom_drugs,True,batch4,-5.57222318649292,0.2552492320537567,3.741951942443848,4.266660213470459,1.4622849225997925,0.958795726299286,1.0,0.8195165395736694,0.6000000238418579,2.0,1.6552999019622805,0.0,0.0306760165840387,5.327437400817871,0.0682242587208747,0.1902094036340713,0.4498839676380157,0.0,0.0,6.0,15.0,3.0,1.0,0.0,0.0894056633114814,-5.57222318649292
RMZMZFDCMVNORU-UHFFFAOYSA-O,RMZMZFDCMVNORU,c1cc(C[NH2+]C2C3CC4CC(C3)CC2C4)ccn1,geom_drugs,True,batch4,-6.639028549194336,0.3108214735984802,1.8579018115997317,3.357156991958618,2.34484338760376,0.8794838786125183,1.0,1.0,0.8888888955116272,0.0,2.204472064971924,0.0,0.0568218603730201,3.498963594436645,0.0,0.1162116527557373,0.6589393615722656,0.0,0.0,12.0,34.0,1.0,1.0,0.0,0.1513090133666992,-6.639028549194336
RMZWDJQFNRZMOQ-UHFFFAOYSA-N,RMZWDJQFNRZMOQ,O=C(Nc1ccccc1)N1CCc2ccccc2C1,geom_drugs,True,batch4,-5.882843971252441,0.3090580403804779,3.990523338317871,3.469685316085815,0.3459227085113525,0.8516989350318909,1.0,0.9970521926879884,0.5789473652839661,0.0,2.208221197128296,0.0,0.0224962588399648,4.818967819213867,0.4003623723983764,0.0433199442923069,0.7106415629386902,0.0,0.0,8.0,20.0,1.0,2.0,0.0,0.1562176644802093,-5.882843971252441
RNSMFEDCHFYOHD-UHFFFAOYSA-N,RNSMFEDCHFYOHD,CC(C)CNP(=S)(c1ccccc1)C(C)(C)C,geom_drugs,True,batch4,-4.10134220123291,0.2059069871902465,4.966099739074707,4.378435134887695,0.1131354570388794,0.972530484199524,0.827006459236145,0.6541869640350342,0.4117647111415863,1.0,1.88282573223114,0.0,0.0,2.921614646911621,0.7386004328727722,0.0,1.0,0.0,0.0,9.0,16.0,1.0,0.0,0.0,0.1559404879808426,-4.10134220123291
ROGKCGCLJPZITK-UHFFFAOYSA-N,ROGKCGCLJPZITK,O=c1c2c(nc3n1CCCCC3)sc1c(O)cccc12,geom_drugs,True,batch4,-6.412980556488037,0.2898972630500793,2.547456741333008,1.902718186378479,2.079400062561035,0.8693333268165588,1.0,1.0,0.75,0.0,2.362158298492432,0.0,0.0,6.391983509063721,0.5781545639038086,0.0,0.6807100772857666,0.0,0.0,2.0,20.0,3.0,0.0,0.0,0.1481485366821289,-6.412980556488037
ROIYMBVAWKSTIT-UHFFFAOYSA-O,ROIYMBVAWKSTIT,c1ccc(-n2cccc2C[NH2+]C2CCCCC2)cc1,geom_drugs,True,batch4,-5.106629848480225,0.2627791464328766,3.969956636428833,4.463222980499268,1.1811968088150024,0.9377204179763794,1.0,0.9192217588424684,0.6315789222717285,1.0,2.08459210395813,0.0,0.0153772784397006,5.490062236785889,0.2653227150440216,0.1141067817807197,0.7028298377990723,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.1211843490600586,-5.106629848480225
ROKNDKSLBMXZNT-UHFFFAOYSA-N,ROKNDKSLBMXZNT,O=P1(O)C=C(c2ccccc2)NC(c2ccccc2)=C1,geom_drugs,True,batch4,-4.689764499664307,0.2195217013359069,4.683652877807617,4.002906799316406,0.1091332212090492,0.8982365727424622,0.807250440120697,0.7457547783851624,0.449999988079071,1.0,1.9866631031036377,0.0,0.0,3.166125059127808,0.7240670323371887,0.0,1.0,0.0,0.0,9.0,14.0,1.0,1.0,0.0,0.147738516330719,-4.689764499664307
RORIJCSRDCVUQX-UHFFFAOYSA-N,RORIJCSRDCVUQX,CC[n+]1ccc(/C=C2\C=Cc3ccccc3N2C)c2ccc(C)cc21,geom_drugs,True,batch4,-6.845037937164307,0.2502537965774536,2.640109777450561,3.391907215118408,1.9361976385116575,1.147842288017273,1.0,1.0,0.6000000238418579,0.0,2.188950538635254,0.0,0.0,5.488656997680664,0.4297087490558624,0.0,0.8477722406387329,0.0,0.0,5.0,25.0,1.0,1.0,0.0,0.1625025123357772,-6.845037937164307
ROYJMCBMLYHAFR-UHFFFAOYSA-N,ROYJMCBMLYHAFR,O=C1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)N1,geom_drugs,True,batch4,-6.920720100402832,0.2897995710372925,3.835376262664795,4.4749755859375,3.204810857772827,0.7846881747245789,0.8595577478408813,0.7721186280250549,0.5789473652839661,2.0,1.7987983226776123,0.0,0.0026422403752803,0.7057778835296631,0.9861328601837158,0.0125148147344589,1.0,0.0,0.0,2.0,13.0,1.0,2.0,0.0,0.3521791696548462,-6.920720100402832
ROZDXHDMPJOOKE-UHFFFAOYSA-N,ROZDXHDMPJOOKE,CC(=O)c1ccc(O)c(CSC2=NCCS2)c1,geom_drugs,True,batch4,-5.919015407562256,0.3134388029575348,2.7317142486572266,4.055481433868408,2.2195138931274414,0.8123297691345215,1.0,0.6979365348815918,0.6470588445663452,1.0,1.9063925743103027,0.0,0.0,4.4403157234191895,0.0,0.0,0.5213650465011597,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.17352394759655,-5.919015407562256
RPJOHIMQXVEAAD-UHFFFAOYSA-N,RPJOHIMQXVEAAD,CC1C(=O)Nc2ccccc2N1C(=O)c1c(F)cccc1F,geom_drugs,True,batch4,-3.8314077854156494,0.1839025616645813,5.121654987335205,4.109368801116943,0.3344610035419464,0.9013906717300416,0.669335663318634,0.5463443398475647,0.3636363744735718,1.0,1.9483040571212769,0.0,0.0,5.508852481842041,0.5708552598953247,0.0,0.3628039956092834,0.0,0.0,3.0,10.0,2.0,1.0,0.0,0.2204581648111343,-3.8314077854156494
RPJQDUYUKGYMTH-UHFFFAOYSA-N,RPJQDUYUKGYMTH,Cc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)o1,geom_drugs,True,batch4,-5.429313659667969,0.3093015551567077,1.812183618545532,2.9856743812561035,2.185410022735596,0.8338924646377563,1.0,0.9929835200309752,0.7777777910232544,0.0,2.4421045780181885,0.0,0.0,2.8978545665740967,0.0,0.0,0.4991035759449005,0.0,0.0,1.0,18.0,3.0,2.0,0.0,0.1294770240783691,-5.429313659667969
RPKBEFRTMPJJFW-UHFFFAOYSA-N,RPKBEFRTMPJJFW,CSc1ncccc1C(=O)Nc1ccncc1,geom_drugs,True,batch4,-5.251266479492188,0.3615700602531433,1.0543633699417114,0.9750601649284364,2.657989501953125,0.762064516544342,1.0,1.0,1.0,0.0,2.1629321575164795,0.0,0.0,1.2880592346191406,0.6865399479866028,0.0,1.0,1.0,0.26244056224823,8.0,20.0,4.0,1.0,0.0,0.263496458530426,-5.251266479492188
RPUWMIONVSXASO-UHFFFAOYSA-N,RPUWMIONVSXASO,CC(C)(C)NC(=O)c1cccc2c1C(=O)c1ccccc1-2,geom_drugs,True,batch4,-4.708105087280273,0.2665608823299408,4.111753463745117,3.1219711303710938,1.0011359453201294,0.9348243474960328,1.0,0.8235852122306824,0.523809552192688,0.0,2.1228039264678955,0.0,0.0,2.1955983638763428,0.5583112239837646,0.0,0.4972485601902008,0.0,0.0,2.0,16.0,3.0,1.0,0.0,0.1476625651121139,-4.708105087280273
RQEIJGLJQPNYDS-UHFFFAOYSA-N,RQEIJGLJQPNYDS,Cc1cc(NC(=O)Nc2cc(F)ccc2F)no1,geom_drugs,True,batch4,-4.854339599609375,0.3812828063964844,3.158381700515747,3.827680349349976,1.4868102073669434,0.7281147241592407,0.8945356607437134,0.5463443398475647,0.6111111044883728,0.0,2.1247122287750244,0.0,0.0417193286120891,3.5226871967315674,0.4178739488124847,0.0428196154534816,0.3174502551555633,0.0,0.0,3.0,9.0,5.0,2.0,0.1193333342671394,0.1999958157539367,-4.854339599609375
RQSGIUPWCLBWNG-UHFFFAOYSA-N,RQSGIUPWCLBWNG,CC1CCCN(CC(=O)N2c3ccccc3Sc3ccccc32)C1,geom_drugs,True,batch4,-4.581277370452881,0.2729871869087219,3.489298105239868,3.798369884490967,1.3838132619857788,1.1212903261184692,1.0,1.0,0.5416666865348816,0.0,2.4046173095703125,0.0,0.0500228255987167,2.7499561309814453,0.0,0.1052418872714042,0.5027398467063904,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.1488484144210815,-4.581277370452881
RQSHMISZABGCDT-UHFFFAOYSA-N,RQSHMISZABGCDT,CCOc1cc2c(cc1C(C)(C)C)NC(=O)CS2,geom_drugs,True,batch4,-5.332524299621582,0.281052827835083,3.398531198501587,4.129213333129883,1.7643606662750244,0.8886021375656128,0.9985366463661194,0.7676295638084412,0.6666666865348816,0.0,2.2627944946289062,0.0,0.0,2.351694107055664,0.0,0.0,0.4081401228904724,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1451986581087112,-5.332524299621582
RQXHYLZMNKPIDI-UHFFFAOYSA-N,RQXHYLZMNKPIDI,O=C(Nc1cccc(F)c1)Nc1ccc(Cl)cn1,geom_drugs,True,batch4,-5.2873125076293945,0.3665158152580261,1.741436243057251,2.7417311668396,2.9307334423065186,0.7672831416130066,1.0,0.7814270853996277,0.7222222089767456,0.0,2.300452709197998,0.0,0.0202816314995288,2.758817195892334,0.0,0.0425859056413173,0.509948194026947,0.0,0.0,4.0,13.0,4.0,1.0,0.0,0.1408427357673645,-5.2873125076293945
RRGJAKVGOZYHOQ-UHFFFAOYSA-N,RRGJAKVGOZYHOQ,O=c1[nH]c2c(s1)C(c1cccnc1)C1C3CCC(C3)C1S2,geom_drugs,True,batch4,-3.976902484893799,0.2250608950853347,5.314664363861084,4.213799953460693,0.1046656519174575,0.9537204504013062,0.8495286703109741,0.8495286703109741,0.380952388048172,0.0,2.308730125427246,0.0,0.0006133798742666,7.471832752227783,0.7455918192863464,0.0587545149028301,0.5954357981681824,0.0,0.0,7.0,18.0,0.0,0.0,0.0,0.134877473115921,-3.976902484893799
RRJKPVBIDTWHDM-UHFFFAOYSA-N,RRJKPVBIDTWHDM,O=c1cc(CN2CCOCC2)c2cc(Cl)ccc2o1,geom_drugs,True,batch4,-4.307006359100342,0.2548607587814331,4.308160305023193,3.3324360847473145,2.0201516151428223,0.8555985689163208,0.7376305460929871,0.6817218661308289,0.4736842215061188,1.0,2.072207450866699,0.0,0.0747178718447685,3.795919418334961,0.7356075048446655,0.0816546976566314,0.6098251938819885,0.0,0.0,1.0,11.0,1.0,2.0,0.0,0.290399819612503,-4.307006359100342
RRJUBLIIBZKSLM-UHFFFAOYSA-N,RRJUBLIIBZKSLM,Cn1cccc1CNC(=S)Nc1ccccc1F,geom_drugs,True,batch4,-5.972236633300781,0.3106001317501068,2.4587113857269287,3.5491092205047607,2.0932674407958984,0.8317992687225342,1.0,0.8714034557342529,0.7222222089767456,0.0,2.272189855575561,0.0,0.0,3.478318691253662,0.0,0.0,0.5055200457572937,0.0,0.0,5.0,17.0,3.0,3.0,0.0,0.1393286287784576,-5.972236633300781
RRNTXRKLMPEVCW-UHFFFAOYSA-N,RRNTXRKLMPEVCW,Cc1ccc(C2N(c3ccccn3)C(=O)C3CCCN32)o1,geom_drugs,True,batch4,-5.020949840545654,0.2781772315502167,3.495654821395874,4.067796230316162,1.7421693801879885,0.9202867150306702,1.0,0.8195165395736694,0.6666666865348816,0.0,2.1212103366851807,0.0,0.0171398185193538,5.532279968261719,0.0,0.1335443705320358,0.2389870136976242,0.0,0.0,5.0,15.0,5.0,1.0,0.0,0.3488126993179321,-5.020949840545654
RRPNXVRDEOEVFQ-UHFFFAOYSA-N,RRPNXVRDEOEVFQ,Cc1ccc(NC(=O)N2CCCCCC2)c(C)c1,geom_drugs,True,batch4,-5.83800220489502,0.2896162271499634,0.931678056716919,2.413146495819092,2.943664312362671,0.8919283151626587,1.0,1.0,1.0,0.0,2.187331438064575,0.0,0.021149393171072,2.963911294937134,0.0,0.0428923219442367,0.7249622941017151,0.0,0.0,6.0,28.0,3.0,1.0,0.0,0.1416936069726944,-5.83800220489502
RSAQNNSTBCFCBU-UHFFFAOYSA-N,RSAQNNSTBCFCBU,S=C(NCc1ccncc1)Nc1cccc(Cl)c1,geom_drugs,True,batch4,-5.691211223602295,0.2920897901058197,2.149664878845215,3.227678298950196,2.064373016357422,0.8460502028465271,1.0,0.9192217588424684,0.7777777910232544,1.0,2.051328420639038,0.0,0.0,3.174210786819458,0.0,0.0,0.5465366244316101,0.0,0.0,3.0,17.0,3.0,2.0,0.0,0.1892309337854385,-5.691211223602295
RSAVHLHUQZXMTJ-UHFFFAOYSA-N,RSAVHLHUQZXMTJ,Oc1c(Br)cc(Br)cc1CNc1ccc(F)cc1,geom_drugs,True,batch4,-6.257325172424316,0.2769757807254791,2.957462787628174,4.076408386230469,2.2364602088928223,0.8478279709815979,0.9835699796676636,0.8961308598518372,0.6111111044883728,2.0,1.6498256921768188,0.0,0.0,6.389164447784424,0.0,0.0,1.0,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.1783500611782074,-6.257325172424316
RSBHFCHAWLSPGI-UHFFFAOYSA-N,RSBHFCHAWLSPGI,O=C(NC1CCSc2ccccc21)c1ccc(F)cc1,geom_drugs,True,batch4,-5.393059253692627,0.2652657330036163,3.056831121444702,4.053915977478027,2.063189744949341,0.8964588046073914,0.9875917434692384,0.8442438840866089,0.6000000238418579,1.0,2.079340696334839,0.0,0.0,3.66415286064148,0.3351954519748688,0.0,0.7956675887107849,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.169331893324852,-5.393059253692627
RSQGZEAXODVTOL-UHFFFAOYSA-N,RSQGZEAXODVTOL,C#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1,geom_drugs,True,batch4,-6.415192604064941,0.3535008430480957,2.4350833892822266,1.9893070459365845,2.607089042663574,0.7719569802284241,1.0,0.8754721879959106,0.7647058963775635,1.0,2.0376665592193604,0.0,0.0218437351286411,1.5319771766662598,0.6401398181915283,0.0437936633825302,0.8247101306915283,0.0,0.0,10.0,19.0,5.0,0.0,0.0595000013709068,0.2561689615249634,-6.415192604064941
RSTBIOWXLDBBJA-UHFFFAOYSA-N,RSTBIOWXLDBBJA,O=C(NCc1ccccc1Cl)c1cnccc1C(F)(F)F,geom_drugs,True,batch4,-5.961671829223633,0.2855398952960968,1.605476975440979,1.0558401346206665,2.5381877422332764,0.8836989402770996,1.0,1.0,0.8095238208770752,0.0,2.348683357238769,0.0,0.0046658823266625,1.3697794675827026,0.6898642778396606,0.0107801211997866,1.0,0.0,0.0,10.0,19.0,3.0,1.0,0.0,0.2210046052932739,-5.961671829223633
RSTLHVQLTREDLE-UHFFFAOYSA-N,RSTLHVQLTREDLE,CN1CCCN(C(=O)c2ccc(Br)cc2)CC1,geom_drugs,True,batch4,-6.698579788208008,0.3190329968929291,0.1237772330641746,1.6394180059432983,3.4024405479431152,0.8509534001350403,1.0,1.0,0.9411764740943908,0.0,2.1951496601104736,0.0,0.0437534414231777,4.44578742980957,0.0,0.1289873272180557,0.3246471583843231,0.0,0.0,6.0,27.0,3.0,1.0,0.0,0.1602481603622436,-6.698579788208008
RSURCJPOXVTFIU-UHFFFAOYSA-N,RSURCJPOXVTFIU,CC12CCCCC1(O)[N+](=O)C1=C(CCCC1)N2[O-],geom_drugs,True,batch4,-4.693943023681641,0.2498001605272293,4.747915267944336,5.301918029785156,1.412685751914978,0.8556845784187317,0.7990530133247375,0.6501182317733765,0.4444444477558136,0.0,2.199280261993408,0.0,0.0072279516607522,5.601515293121338,0.2909633815288543,0.0611250586807727,0.4194762408733368,0.0,0.0,2.0,14.0,2.0,2.0,0.0440666675567626,0.172106996178627,-4.693943023681641
RSWCBUDYLVUNOB-UHFFFAOYSA-N,RSWCBUDYLVUNOB,O=C(NNC(=O)c1ccccc1F)c1cccs1,geom_drugs,True,batch4,-6.067798614501953,0.3491545915603637,1.7613707780838013,2.850319623947144,2.8799407482147217,0.7650752663612366,1.0,0.8183004260063171,0.7777777910232544,1.0,2.055067300796509,0.0,0.0,4.20242166519165,0.3438839018344879,0.0,0.7256141901016235,0.0,0.0,2.0,14.0,4.0,0.0,0.0,0.2056261599063873,-6.067798614501953
RTCFUKYYSXQWPJ-UHFFFAOYSA-N,RTCFUKYYSXQWPJ,Cc1ccc(NC(=O)CCn2cccc2)cc1F,geom_drugs,True,batch4,-5.902847290039063,0.3117791414260864,2.72788405418396,3.801731586456299,2.0695347785949707,0.8147383332252502,1.0,0.8701874017715454,0.6666666865348816,1.0,2.051855087280273,0.0,0.0,4.675562381744385,0.2464711219072342,0.0,0.503956139087677,0.0,0.0,6.0,16.0,2.0,2.0,0.0,0.1474592983722686,-5.902847290039063
RTJNGTMJJSKKNB-UHFFFAOYSA-N,RTJNGTMJJSKKNB,Cc1ccc(C2CCN(C(=S)NC(C)(C)C)C2)cc1,geom_drugs,True,batch4,-6.010796070098877,0.236258402466774,3.325649738311768,3.8942487239837646,2.0956945419311523,0.9948387145996094,1.0,1.0,0.6315789222717285,2.0,2.0416955947875977,0.0,0.0,5.618581295013428,0.3944912552833557,0.0,0.63692307472229,0.0,0.0,6.0,25.0,1.0,2.0,0.0,0.1560948193073272,-6.010796070098877
RTPXTRLJPDQQID-UHFFFAOYSA-N,RTPXTRLJPDQQID,O=C(Nc1ccccc1)OCc1ccccn1,geom_drugs,True,batch4,-5.204075813293457,0.3932085931301117,1.706291675567627,3.0511064529418945,2.394259452819824,0.7470394372940063,1.0,0.8454599976539612,0.7647058963775635,0.0,2.146172285079956,0.0,0.0433522909879684,3.479953527450561,0.3606511056423187,0.0442100912332534,0.8023567199707031,0.0,0.0,7.0,16.0,4.0,1.0,0.0,0.1669081151485443,-5.204075813293457
RTUBZGXBNCXVSA-UHFFFAOYSA-N,RTUBZGXBNCXVSA,O=C(Nc1ccc(Cl)cc1)C1C2CCCCC21,geom_drugs,True,batch4,-5.357404708862305,0.319345474243164,0.2731502652168274,1.6778932809829712,3.209501981735229,0.8183225989341736,1.0,1.0,0.8823529481887817,0.0,2.408536434173584,0.0,0.0,2.23827862739563,0.0,0.0,0.7686374187469482,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.1551206707954406,-5.357404708862305
RTUKVGCQHOOILJ-UHFFFAOYSA-N,RTUKVGCQHOOILJ,Cc1ccc(NC(=S)NCC2CCCO2)cc1,geom_drugs,True,batch4,-5.450601100921631,0.2838892042636871,2.957430839538574,4.134478569030762,3.0015885829925537,0.8429247140884399,1.0,0.7716982960700989,0.6470588445663452,2.0,1.873671650886536,0.0,0.0,4.556006908416748,0.0,0.0,0.1524291485548019,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.2088017463684082,-5.450601100921631
RTXJWZMFJXJEQM-UHFFFAOYSA-N,RTXJWZMFJXJEQM,COC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1,geom_drugs,True,batch4,-6.011284351348877,0.3071466088294983,1.218502402305603,2.427070379257202,3.385782241821289,0.8229964375495911,1.0,0.9427480697631836,0.7777777910232544,1.0,1.6044131517410278,0.0,0.0020177362021058,6.311917781829834,0.0539847388863563,0.0454281195998191,0.8138678669929504,0.0,0.0,1.0,14.0,2.0,0.0,0.0,0.2346899956464767,-6.011284351348877
RTYCBSXJHMCRFB-UHFFFAOYSA-N,RTYCBSXJHMCRFB,C[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1cccs1)C2,geom_drugs,True,batch4,-5.497745990753174,0.2413819134235382,3.536927461624145,4.298470497131348,1.6977922916412354,1.073146939277649,1.0,1.0,0.6363636255264282,1.0,1.974953532218933,0.0,0.0,5.1023688316345215,0.0,0.0,0.1607341915369033,0.0,0.0,5.0,27.0,2.0,1.0,0.0,0.2004961669445037,-5.497745990753174
RUJAXARQZZSRFQ-UHFFFAOYSA-N,RUJAXARQZZSRFQ,O=C1OC(Nc2ccc(Br)cn2)c2ccccc21,geom_drugs,True,batch4,-5.37769889831543,0.3361243605613708,3.1668827533721924,2.469440221786499,1.6874476671218872,0.779068112373352,0.971724271774292,0.8227894902229309,0.6111111044883728,1.0,1.9465874433517456,0.0,0.0113694760948419,5.605149745941162,0.5390280485153198,0.0482848696410656,0.2392154186964035,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.2739123702049255,-5.37769889831543
RUQHUOXKNMHQEF-UHFFFAOYSA-N,RUQHUOXKNMHQEF,Clc1cccc(CN2CCCCC2c2cccnc2)c1,geom_drugs,True,batch4,-5.063747882843018,0.273824393749237,3.557971239089966,4.474648952484131,1.7257108688354492,0.9627813696861268,1.0,1.0,0.6000000238418579,0.0,2.286355495452881,0.0,0.0290843416005373,5.07222843170166,0.0,0.1397223174571991,1.0,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.1362994462251663,-5.063747882843018
RUUREKIGAKIKIL-UHFFFAOYSA-N,RUUREKIGAKIKIL,O=C1NC(=O)C(Cc2c[nH]c3ccccc23)N1,geom_drugs,True,batch4,-7.095221042633057,0.3976954221725464,0.2755698561668396,1.9827384948730469,3.1601133346557617,0.7128888964653015,1.0,1.0,1.0,2.0,2.024147272109986,0.0,0.0378250740468502,3.925236701965332,0.4951300323009491,0.0431405901908874,0.5648794174194336,0.0,0.0,4.0,19.0,5.0,2.0,0.2331666648387909,0.1926999986171722,-7.095221042633057
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RZMUQZUNXIVQIV-UHFFFAOYSA-N,RZMUQZUNXIVQIV,Fc1ccc(C2c3cccn3CCN2C(=S)Nc2cccc(F)c2)cc1,geom_drugs,True,batch4,-5.183239936828613,0.2271761447191238,4.897170543670654,4.2089128494262695,-0.1549928784370422,1.133476734161377,0.9072709679603576,0.6707769632339478,0.4230769276618957,0.0,2.250318765640259,0.0,0.0,4.587379455566406,0.3032940030097961,0.0,0.6095747947692871,0.0,0.0,5.0,12.0,2.0,3.0,0.0,0.2150937914848327,-5.183239936828613
RZUXRDICAGZMSM-UHFFFAOYSA-O,RZUXRDICAGZMSM,COC(=O)c1ccccc1OCCC[NH+](C)C,geom_drugs,True,batch4,-3.195240259170532,0.344000369310379,3.304551601409912,3.733798027038574,1.7398897409439087,0.8393405079841614,1.0,1.0,0.6470588445663452,0.0,2.348631858825684,0.0,0.0844464600086212,3.0168206691741943,0.5709201693534851,0.0851578339934349,1.0,0.0,0.0,5.0,23.0,2.0,3.0,0.0,0.3159000277519226,-3.195240259170532
RZZMKRQTMVAWJV-UHFFFAOYSA-N,RZZMKRQTMVAWJV,CCOc1ccccc1C(=S)NC1CCCCC1,geom_drugs,True,batch4,-4.681748867034912,0.2707414031028747,3.0284500122070312,3.612781047821045,1.7960180044174194,0.9193404912948608,1.0,0.9751774072647096,0.6111111044883728,0.0,2.2662837505340576,0.0,0.0,3.80863881111145,0.0142135862261056,0.0,0.3267467617988586,0.0,0.0,7.0,21.0,1.0,2.0,0.0,0.1475843489170074,-4.681748867034912
SABQXRSQNPFMEG-UHFFFAOYSA-O,SABQXRSQNPFMEG,CCC(=O)OC1(c2cccc(C)c2)CC(C)[NH+](C)CC1C,geom_drugs,True,batch4,-4.894468307495117,0.1955682337284088,4.29051685333252,3.179798126220703,1.0767371654510498,1.0764731168746948,0.7716982960700989,0.7716982960700989,0.380952388048172,1.0,1.932717442512512,0.0,0.0252342745661735,5.2628092765808105,0.7431089878082275,0.0731124505400657,0.3710094094276428,0.0,0.0,11.0,14.0,0.0,2.0,0.0,0.1863118112087249,-4.894468307495117
SABXVGYPOCSHOW-UHFFFAOYSA-N,SABXVGYPOCSHOW,C#CCOc1ccccc1CNc1ccccc1,geom_drugs,True,batch4,-2.5146167278289795,0.3096202313899994,3.4696414470672607,4.737911701202393,2.524334192276001,0.8333763480186462,1.0,0.94516521692276,0.6111111044883728,0.0,2.166083574295044,0.0,0.0,2.977649688720703,0.6285359263420105,0.0,1.0,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1294786185026168,-2.5146167278289795
SADQVAVFGNTEOD-UHFFFAOYSA-N,SADQVAVFGNTEOD,c1ccc2c(CCC3CCNCC3)c[nH]c2c1,geom_drugs,True,batch4,-6.049428462982178,0.3349643051624298,1.4701237678527832,1.4096293449401855,2.9427711963653564,0.829103946685791,1.0,1.0,0.8235294222831726,0.0,2.2135655879974365,0.0,0.0503731071949005,5.285105705261231,0.5240726470947266,0.1493621319532394,1.0,0.0,0.0,10.0,25.0,1.0,2.0,0.0,0.1226303875446319,-6.049428462982178
SADVYGSMGZQIPI-UHFFFAOYSA-N,SADVYGSMGZQIPI,Cc1ccccc1NC(=S)N(C)Cc1cccs1,geom_drugs,True,batch4,-5.274473190307617,0.279180109500885,2.3117196559906006,3.04840350151062,1.911820411682129,0.8943082690238953,1.0,0.9711086750030518,0.7222222089767456,0.0,2.117695569992065,0.0,0.0,3.3893041610717773,0.4274044036865234,0.0,0.6983281373977661,0.0,0.0,8.0,19.0,2.0,2.0,0.0,0.1467752903699875,-5.274473190307617
SAEPDPUHRYBYGF-UHFFFAOYSA-N,SAEPDPUHRYBYGF,Cn1c(C(O)c2ccc(Br)cc2)nc(Cl)c1Cl,geom_drugs,True,batch4,-5.869676113128662,0.2837809920310974,3.101668119430542,4.405300617218018,2.579042434692383,0.8209032416343689,0.9046416878700256,0.8487329483032227,0.5882353186607361,1.0,1.6235642433166504,0.0,0.0,2.502262115478516,0.8096218109130859,0.0,1.0,1.0,0.319079726934433,4.0,15.0,1.0,1.0,0.0,0.1477383226156234,-5.869676113128662
SAIBCHZWNYLMNC-UHFFFAOYSA-N,SAIBCHZWNYLMNC,O=C(NC1CCCc2ccccc21)c1cccnc1,geom_drugs,True,batch4,-5.048484802246094,0.2675982713699341,3.3958935737609863,4.262014865875244,1.9516133069992063,0.8563441038131714,0.92465478181839,0.7198113203048706,0.5789473652839661,1.0,2.05625319480896,0.0,0.0,3.594288349151612,0.3669416010379791,0.0,0.8161841034889221,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1452595591545105,-5.048484802246094
SALSYBKMNINXEC-UHFFFAOYSA-N,SALSYBKMNINXEC,O=C(Nc1ccccc1Cl)OCc1cncs1,geom_drugs,True,batch4,-5.329655170440674,0.3666802644729614,1.3045300245285034,2.9307186603546143,2.575057029724121,0.7678566575050354,1.0,0.9070757627487184,0.8823529481887817,0.0,2.2608397006988525,0.0,0.0216641705483198,3.452963590621948,0.0,0.04402706772089,0.740309476852417,0.0,0.0,6.0,16.0,4.0,1.0,0.0,0.1284829378128051,-5.329655170440674
SAZFRGLPJIVORK-UHFFFAOYSA-N,SAZFRGLPJIVORK,CC(C)N=C(NC#N)SCc1ccc(F)cc1,geom_drugs,True,batch4,-5.571659088134766,0.3207224309444427,2.383353471755981,3.2352869510650635,1.8662409782409668,0.8162867426872253,1.0,0.8961308598518372,0.7058823704719543,0.0,2.1342034339904785,0.0,0.0,6.708967208862305,0.2556892335414886,0.0,0.4407233297824859,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.2787258327007293,-5.571659088134766
SBAMMDXRXIIZJP-UHFFFAOYSA-N,SBAMMDXRXIIZJP,CC1CCN(c2[nH]c(=S)c(C#N)c3c2CCCC3)CC1,geom_drugs,True,batch4,-5.573816299438477,0.2483320236206054,4.35582160949707,5.036582946777344,1.7902915477752686,0.9781792163848876,1.0,1.0,0.5,1.0,1.9711214303970337,0.0,0.0,5.334015846252441,0.0,0.0,0.3932414054870605,0.0,0.0,5.0,21.0,1.0,2.0,0.0,0.1251522153615951,-5.573816299438477
SBDNJUWAMKYJOX-UHFFFAOYSA-N,SBDNJUWAMKYJOX,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,geom_drugs,True,batch4,-4.676059246063232,0.2810171246528625,3.376652717590332,3.966290473937988,1.830710530281067,0.867010772228241,1.0,0.9946349859237672,0.6315789222717285,1.0,2.0879387855529785,0.0,0.0,3.240553379058838,0.6474155187606812,0.0,1.0,0.0,0.0,6.0,16.0,1.0,3.0,0.0,0.4684217274188995,-4.676059246063232
SCBVCOBSFZUCNV-UHFFFAOYSA-N,SCBVCOBSFZUCNV,CN(C)C=NC1=NN(c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch4,-5.036494731903076,0.2894327938556671,1.2022287845611572,1.2229567766189575,2.9930660724639893,0.8736057281494141,1.0,0.9192217588424684,0.6499999761581421,0.0,2.408078908920288,0.0,0.0034223108086735,5.3076581954956055,0.4995419979095459,0.0103902909904718,0.4060242772102356,0.0,0.0,3.0,17.0,3.0,0.0,0.0,0.1503594666719436,-5.036494731903076
SCFYGKJRFQUEST-UHFFFAOYSA-N,SCFYGKJRFQUEST,Oc1c(Cl)cc(Cl)cc1C=Nc1ccc(Br)cc1,geom_drugs,True,batch4,-4.883222579956055,0.2923187613487243,0.9518576264381408,1.322123408317566,2.9275248050689697,0.8456487655639648,1.0,1.0,0.8333333134651184,1.0,1.8453423976898196,0.0,0.0,3.947359323501587,0.310142457485199,0.0,0.1613865941762924,0.0,0.0,0.0,18.0,2.0,1.0,0.0,0.1421699672937393,-4.883222579956055
SCHHEGRCDHMWSB-UHFFFAOYSA-N,SCHHEGRCDHMWSB,Cc1ccccc1N1CC(O)(c2cccs2)[N+]2=C1CCCC2,geom_drugs,True,batch4,-6.614870548248291,0.2431426346302032,3.517050266265869,4.249919414520264,1.6246064901351929,1.032315373420715,1.0,1.0,0.6363636255264282,1.0,1.8036750555038448,0.0,0.0,5.739837646484375,0.1296179890632629,0.0,0.7479531764984131,0.0,0.0,8.0,23.0,2.0,0.0,0.0,0.1503586918115615,-6.614870548248291
SCKKAOSXPKFPNU-UHFFFAOYSA-N,SCKKAOSXPKFPNU,COc1ccc(OC)c(CN2CCSCC2)c1,geom_drugs,True,batch4,-5.663364410400391,0.3314180672168731,2.93613076210022,3.35941481590271,1.783936858177185,0.8561433553695679,1.0,1.0,0.7647058963775635,1.0,1.8551353216171265,0.0,0.0997271910309791,4.35908842086792,0.4950231611728668,0.1395342200994491,1.0,0.0,0.0,6.0,22.0,3.0,3.0,0.0,0.2704502046108246,-5.663364410400391
SCLSXOVIJPQDGN-UHFFFAOYSA-N,SCLSXOVIJPQDGN,CC(=O)Nc1cc(N2C(=O)CCC2=O)ccc1Cl,geom_drugs,True,batch4,-7.776675224304199,0.3304546475410461,2.333606243133545,3.449905633926392,2.6837596893310547,0.7889605760574341,1.0,0.9192217588424684,0.7222222089767456,1.0,1.88411557674408,0.0,0.0,1.776419162750244,0.35678631067276,0.0,0.7883611917495728,0.0,0.0,3.0,17.0,3.0,0.0,0.0648000016808509,0.1620198637247085,-7.776675224304199
SCMJBUGTZGREGY-UHFFFAOYSA-N,SCMJBUGTZGREGY,CC(C)N(C(=S)Nc1cccnc1)c1ccccc1,geom_drugs,True,batch4,-5.058566093444824,0.2625918090343475,1.754685878753662,3.192150115966797,2.6103694438934326,0.913261651992798,1.0,1.0,0.8947368264198303,1.0,1.8797192573547363,0.0,0.0,4.471205234527588,0.2661916315555572,0.0,0.7806276679039001,0.0,0.0,10.0,24.0,3.0,1.0,0.0,0.914791226387024,-5.058566093444824
SCNGDXNAAUJPGJ-UHFFFAOYSA-N,SCNGDXNAAUJPGJ,CC(C)C(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1,geom_drugs,True,batch4,-3.709649085998535,0.1751396209001541,5.330356121063232,5.212952136993408,0.7584706544876099,0.932931900024414,0.6719930768013,0.6460495591163635,0.3333333432674408,1.0,1.9685925245285036,0.0,0.0002418227813905,6.779082775115967,0.1727984249591827,0.0118942521512508,0.4803152978420257,0.0,0.0,0.0,11.0,0.0,1.0,0.0,0.2304157316684723,-3.709649085998535
SCOWKNXYFQEIPG-UHFFFAOYSA-O,SCOWKNXYFQEIPG,CC[NH2+]Cc1ccccc1OCc1ccccc1,geom_drugs,True,batch4,-5.326969623565674,0.2906053066253662,2.1604135036468506,3.283896446228028,2.4546146392822266,0.879713237285614,1.0,1.0,0.7777777910232544,1.0,1.9978253841400144,0.0,0.0343422479927539,5.612085342407227,0.3767613172531128,0.1470709890127182,1.0,0.0,0.0,7.0,23.0,1.0,2.0,0.0,0.1816731095314026,-5.326969623565674
SCWGFVNUJVKSPF-DAXSKMNVSA-N,SCWGFVNUJVKSPF,CN1CCN(C(=O)/C=C\c2ccc(Cl)cc2)CC1,geom_drugs,True,batch4,-6.382508277893066,0.3128633797168731,0.366443932056427,1.62657630443573,3.3511266708374023,0.8727741837501526,1.0,1.0,0.8888888955116272,0.0,2.198249340057373,0.0,0.054635789245367,5.128356456756592,0.3031131625175476,0.1384250372648239,0.4161700308322906,0.0,0.0,5.0,26.0,3.0,1.0,0.0,0.1368662863969802,-6.382508277893066
SCXFXYMCYMLNSO-UHFFFAOYSA-N,SCXFXYMCYMLNSO,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1F,geom_drugs,True,batch4,-5.674376487731934,0.3258678615093231,3.0638208389282227,3.463693380355835,1.5095458030700684,0.8111827969551086,1.0,1.0,0.7368420958518982,0.0,2.133640766143799,0.0,0.003626752179116,6.40189266204834,0.4712636172771454,0.0470573417842388,0.8560429215431213,0.0,0.0,3.0,20.0,2.0,2.0,0.0,0.1651628315448761,-5.674376487731934
SDGJDKNCDDMKLR-UHFFFAOYSA-N,SDGJDKNCDDMKLR,CC(C)CCn1c(=S)[nH]c2ncccc2c1=O,geom_drugs,True,batch4,-5.088876724243164,0.3178744614124298,2.775836706161499,3.33416485786438,1.6822766065597534,0.806021511554718,1.0,1.0,0.8235294222831726,1.0,1.8199673891067505,0.0,0.0,4.41177225112915,0.2616390585899353,0.0,0.802282989025116,0.0,0.0,12.0,21.0,3.0,1.0,0.0,0.2019741237163543,-5.088876724243164
SDJLPHLHIMFLJY-UHFFFAOYSA-N,SDJLPHLHIMFLJY,O=C(CCc1ccccc1)Nc1ccccc1F,geom_drugs,True,batch4,-5.564021110534668,0.3166117072105407,2.149023532867432,3.690841674804688,2.3871569633483887,0.8077992796897888,1.0,1.0,0.7222222089767456,1.0,2.0283098220825195,0.0,0.0,3.700772047042847,0.0,0.0,0.7236601114273071,0.0,0.0,3.0,21.0,2.0,0.0,0.0,0.1515395492315292,-5.564021110534668
SDZANJKKVKNGCS-UHFFFAOYSA-O,SDZANJKKVKNGCS,CC[NH2+]c1nc(C23CC4CC(CC(C4)C2)C3)cs1,geom_drugs,True,batch4,-6.607460975646973,0.2647501528263092,2.2848706245422363,3.4778549671173096,2.3482046127319336,0.906637966632843,1.0,1.0,0.8333333134651184,1.0,2.02703070640564,0.0,0.0,5.197744369506836,0.3153113424777984,0.0,0.6553382873535156,0.0,0.0,12.0,29.0,1.0,1.0,0.0,0.0846561715006828,-6.607460975646973
SECHNLXDFGYFOW-UHFFFAOYSA-N,SECHNLXDFGYFOW,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-5.832760810852051,0.2515840828418731,3.2795848846435547,4.048670291900635,1.6897478103637695,1.2443010807037354,1.0,1.0,0.5769230723381042,0.0,2.215749740600586,0.0,0.0034763675648719,7.070474624633789,0.4098064005374908,0.1471027433872223,0.5386925935745239,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.2174114286899566,-5.832760810852051
SEEZAERQTPGDHV-XGICHPGQSA-N,SEEZAERQTPGDHV,O=C(N/N=C\c1ccc(F)cc1)c1csnn1,geom_drugs,True,batch4,-5.136458396911621,0.3998922705650329,1.4997963905334473,2.88550066947937,2.9361672401428223,0.7139211297035217,1.0,0.6938678622245789,0.8235294222831726,0.0,2.361944913864136,0.0,0.0,1.5873478651046753,0.4687754213809967,0.0,0.6466000080108643,0.0,0.0,3.0,12.0,5.0,0.0,0.1206666678190231,0.1844585388898849,-5.136458396911621
SEJYMJHUTOFAOL-UHFFFAOYSA-N,SEJYMJHUTOFAOL,CCc1ccc(NC(=O)Cn2cccc2)cc1,geom_drugs,True,batch4,-5.509541034698486,0.3326840698719024,2.0860016345977783,3.2062549591064453,2.8925821781158447,0.7993691563606262,1.0,0.94516521692276,0.7058823704719543,0.0,2.1394383907318115,0.0,0.0,4.37979793548584,0.0,0.0,0.5992653369903564,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.1249905750155448,-5.509541034698486
SEKSEIXFOPYQLM-UHFFFAOYSA-N,SEKSEIXFOPYQLM,CCCC[N+]12CCC(CC1)C(Cc1ccccc1)C2,geom_drugs,True,batch4,-5.581696510314941,0.25595623254776,3.219898462295532,4.005311965942383,1.6813058853149414,0.9976487159729004,1.0,1.0,0.7368420958518982,0.0,2.2864537239074707,0.0,0.0,4.859875679016113,0.0725723579525947,0.0,0.5517207980155945,0.0,0.0,3.0,24.0,1.0,1.0,0.0,0.1314188987016677,-5.581696510314941
SEQARRPLSYHGNJ-UHFFFAOYSA-N,SEQARRPLSYHGNJ,CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,geom_drugs,True,batch4,-6.6856560707092285,0.3318088352680206,1.1014411449432373,2.573115587234497,2.756311655044556,0.7871828079223633,1.0,1.0,0.8823529481887817,1.0,1.9831427335739136,0.0,0.0,1.6401017904281616,0.4600437879562378,0.0,1.0,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.1713082045316696,-6.6856560707092285
SEQDDYPDSLOBDC-UHFFFAOYSA-N,SEQDDYPDSLOBDC,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,geom_drugs,True,batch4,-5.19070291519165,0.2303194552659988,4.263045787811279,3.4900360107421875,1.7042791843414309,0.9216631054878236,0.8810122013092041,0.8195165395736694,0.4761904776096344,1.0,1.7861616611480713,0.0,0.0,5.921016216278076,0.3708311021327972,0.0,0.3106502592563629,0.0,0.0,3.0,15.0,1.0,2.0,0.0,0.1522611677646637,-5.19070291519165
SEZNDJQIVBIZFH-UHFFFAOYSA-N,SEZNDJQIVBIZFH,S=C1NC2=C(C(c3ccc(Br)cc3)N1)N1CCC2CC1,geom_drugs,True,batch4,-5.586209774017334,0.2534251511096954,4.032360076904297,4.999639511108398,2.2094972133636475,0.9486451745033264,1.0,0.8495286703109741,0.550000011920929,1.0,1.945438861846924,0.0,0.0,4.466089725494385,0.5615838170051575,0.0,0.6542693972587585,0.0,0.0,2.0,18.0,3.0,3.0,0.0,0.1464404016733169,-5.586209774017334
SFALRUMUWIIQMK-UHFFFAOYSA-O,SFALRUMUWIIQMK,CC(c1ccccc1)[NH+]1CCN(C(=O)CCl)CC1,geom_drugs,True,batch4,-5.754072666168213,0.3182148039340973,3.4111599922180176,2.6024575233459477,1.2437702417373655,0.9082150459289552,1.0,1.0,0.6666666865348816,0.0,2.282508611679077,0.0,0.0977605506777763,2.264183282852173,0.7229467034339905,0.1216878816485405,0.777401864528656,0.0,0.0,11.0,25.0,1.0,1.0,0.0,0.1298911720514297,-5.754072666168213
SFRRKRUPUFUMEC-UHFFFAOYSA-N,SFRRKRUPUFUMEC,CCC1=NC(c2ccc(Br)cc2)N(O)C1(C)C,geom_drugs,True,batch4,-6.546748161315918,0.3662987649440765,2.479841470718384,3.562960863113404,1.9724663496017456,0.8578637838363647,1.0,0.9224947094917296,0.7647058963775635,1.0,1.932265281677246,0.0,0.1792524307966232,3.143657684326172,0.6534582376480103,0.1793947517871856,1.0,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.166112869977951,-6.546748161315918
SGDOSGDHCMHEBG-UHFFFAOYSA-N,SGDOSGDHCMHEBG,Cc1ccccc1NC(=S)NCc1ccc(F)cc1,geom_drugs,True,batch4,-5.869889259338379,0.2734160721302032,2.457974433898926,3.223430871963501,2.0999155044555664,0.8837562799453735,1.0,1.0,0.7368420958518982,1.0,1.9043489694595337,0.0,0.0,3.2622478008270264,0.0,0.0,0.2519224286079407,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.1751546114683151,-5.869889259338379
SGOMSLNFMVSDIP-UHFFFAOYSA-N,SGOMSLNFMVSDIP,c1ccc2c(c1)[nH]c1c(N3CCSCC3)ncnc12,geom_drugs,True,batch4,-6.125795364379883,0.2945927083492279,3.829002618789673,4.472255706787109,1.488399863243103,0.8417204022407532,1.0,0.7976417541503906,0.6315789222717285,1.0,1.8941463232040403,0.0,0.0,4.275852680206299,0.4606539607048034,0.0,1.0,0.0,0.0,3.0,16.0,3.0,2.0,0.0,0.1767918467521667,-6.125795364379883
SGQCJSZSARRCBZ-UHFFFAOYSA-O,SGQCJSZSARRCBZ,N=C([NH3+])Cc1ccccc1Sc1ccccc1,geom_drugs,True,batch4,-5.402346134185791,0.299766331911087,3.1322133541107178,2.536728382110596,2.2918190956115723,0.8196989297866821,0.9070757627487184,0.8195165395736694,0.5882353186607361,0.0,2.269521713256836,0.0,0.0101661020889878,6.557640075683594,0.4853440821170807,0.1702886968851089,0.4582833349704742,0.0,0.0,5.0,15.0,0.0,0.0,0.0,0.1803603172302246,-5.402346134185791
SHKLDZKVVIWFGH-UHFFFAOYSA-N,SHKLDZKVVIWFGH,CC1CCCC(NC(=O)c2ccncc2)C1C,geom_drugs,True,batch4,-5.465816974639893,0.3062731623649597,0.2494393438100814,1.5704113245010376,3.243898630142212,0.8388817310333252,1.0,1.0,0.9411764740943908,0.0,2.1920652389526367,0.0,0.0,2.384161949157715,0.0,0.0,0.1502370983362198,0.0,0.0,6.0,25.0,3.0,1.0,0.0,0.1489851772785186,-5.465816974639893
SHKOWFIARHGPRR-UHFFFAOYSA-N,SHKOWFIARHGPRR,C=CCc1cccc2cc(C(=O)NC)c(=O)oc12,geom_drugs,True,batch4,-5.212818622589111,0.3484938144683838,2.791900634765625,3.756530284881592,1.9056392908096316,0.7922007441520691,1.0,0.7935730814933777,0.7222222089767456,0.0,2.2791996002197266,0.0,0.02330650575459,3.552495002746582,0.0,0.0480836853384971,0.415317565202713,0.0,0.0,4.0,14.0,4.0,2.0,0.0,0.1412464529275894,-5.212818622589111
SHNHJQUYMCYYBX-UHFFFAOYSA-N,SHNHJQUYMCYYBX,CNc1nc(Sc2ccc(C)cc2)cc(C(F)(F)F)n1,geom_drugs,True,batch4,-5.712862014770508,0.2586201429367065,3.702214956283569,4.626546382904053,2.8836021423339844,0.8724587559700012,0.9207531213760376,0.7716982960700989,0.5,1.0,1.9357901811599727,0.0,1.78323061845731e-05,7.991490840911865,0.0,0.0110895130783319,0.1253576278686523,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.158762514591217,-5.712862014770508
SHQBBDNJLPYSSY-UHFFFAOYSA-N,SHQBBDNJLPYSSY,COc1ccc(CN2CCC(=O)NC2=O)cc1,geom_drugs,True,batch4,-7.029019355773926,0.3637177944183349,0.321966141462326,1.8691896200180051,3.298762559890747,0.7590537667274475,1.0,1.0,0.8823529481887817,1.0,1.9404553174972532,0.0,0.0216105952858924,3.2681326866149902,0.0,0.0432713776826858,0.6260796189308167,0.0,0.0,8.0,21.0,4.0,2.0,0.0,0.1815884113311767,-7.029019355773926
SIBXGXOUSGYDAD-UHFFFAOYSA-N,SIBXGXOUSGYDAD,O=C(NCc1ccccc1)c1ccc[n+]([O-])c1,geom_drugs,True,batch4,-6.1403398513793945,0.3728654980659485,2.1085801124572754,3.259896039962769,2.2593770027160645,0.7480716705322266,1.0,1.0,0.7647058963775635,0.0,2.198113918304444,0.0,0.0,3.829181432723999,0.2711765766143799,0.0,0.4984505474567413,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1253252774477005,-6.1403398513793945
SIGSPDASOTUPFS-XUDSTZEESA-N,SIGSPDASOTUPFS,C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,geom_drugs,True,batch4,-5.566300392150879,0.2506373822689056,2.6957345008850098,4.032109260559082,2.273871421813965,1.1086164712905884,1.0,1.0,0.695652186870575,0.0,2.224995374679565,0.0,0.0,6.907883644104004,0.3807753920555115,0.0,0.1211841627955436,0.0,0.0,13.0,33.0,1.0,0.0,0.0,0.1076204255223274,-5.566300392150879
SILDBCVSLDIQPZ-UHFFFAOYSA-N,SILDBCVSLDIQPZ,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccsc1,geom_drugs,True,batch4,-4.538054466247559,0.317587673664093,3.595666646957397,4.108283519744873,1.4258939027786257,0.8241720199584961,0.9765417575836182,0.7716982960700989,0.6111111044883728,0.0,2.2536754608154297,0.0,0.0177398063242435,4.152355670928955,0.2026669383049011,0.0445095375180244,0.6854410171508789,0.0,0.0,6.0,15.0,3.0,3.0,0.0,0.1724205315113067,-4.538054466247559
SINAMTXBCYKFDL-WBJZGETLSA-N,SINAMTXBCYKFDL,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccccc3)=CC[C@@H]12,geom_drugs,True,batch4,-6.261759281158447,0.2500046789646148,1.82996666431427,1.217225193977356,2.186901092529297,1.2927885055541992,1.0,1.0,0.692307710647583,0.0,2.19730806350708,0.0,0.0,5.735253810882568,0.9167933464050292,0.0,0.926648497581482,0.0,0.0,14.0,37.0,0.0,1.0,0.0,0.1625076532363891,-6.261759281158447
SIOILBFYDPXBJB-UHFFFAOYSA-N,SIOILBFYDPXBJB,CC1CCN(C(=O)c2cc3ccccc3cc2O)CC1,geom_drugs,True,batch4,-6.81899881362915,0.2716687321662903,0.917289972305298,2.3024861812591557,3.141434907913208,0.9162437319755554,1.0,1.0,0.800000011920929,0.0,2.217749118804932,0.0,0.0,4.075215816497803,0.3092706799507141,0.0,1.0,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.2953235507011413,-6.81899881362915
SIPIPMAMSGZYQU-VGOFMYFVSA-N,SIPIPMAMSGZYQU,O=C(N/N=C/c1ccoc1)c1ccccc1Br,geom_drugs,True,batch4,-5.510997772216797,0.3609711825847626,1.2527166604995728,1.3515759706497192,3.276952743530273,0.7628100514411926,1.0,0.9224947094917296,0.7647058963775635,0.0,2.324139356613159,0.0,0.0,1.1829816102981567,0.7675735950469971,0.0,0.7417799234390259,0.0,0.0,5.0,16.0,3.0,0.0,0.0,0.2347391992807388,-5.510997772216797
SIRCPDYMTNEMCY-UHFFFAOYSA-N,SIRCPDYMTNEMCY,CC(C)C(=O)Nc1cccn2c(C(F)(F)F)nnc12,geom_drugs,True,batch4,-6.378856658935547,0.3361825942993164,2.0823535919189453,1.4371079206466677,1.800856351852417,0.7849175333976746,1.0,0.7461751699447632,0.7894737124443054,1.0,1.931330919265747,0.0,0.0058619738556444,3.2626028060913086,0.0,0.0117354402318596,0.470363974571228,0.0,0.0,2.0,13.0,5.0,1.0,0.0,0.1238464042544364,-6.378856658935547
SIYHDYPCPWPMFP-UHFFFAOYSA-N,SIYHDYPCPWPMFP,COc1ccc(Cl)cc1NC(=O)Cn1cccc1,geom_drugs,True,batch4,-5.496663570404053,0.3163893222808838,0.8121994733810425,1.1589150428771973,3.0931732654571533,0.8227670192718506,1.0,1.0,0.9444444179534912,0.0,2.326890230178833,0.0,0.0,1.986612319946289,0.1991207003593444,0.0,0.6871675848960876,0.0,0.0,4.0,22.0,4.0,3.0,0.0,0.1816077977418899,-5.496663570404053
SIZNRRQOLUHNFB-UHFFFAOYSA-N,SIZNRRQOLUHNFB,C=COC(=O)c1sc2nc(C)cc(C)c2c1N,geom_drugs,True,batch4,-4.548710346221924,0.3441662192344665,3.611739873886109,4.381462574005127,1.869515299797058,0.7692903280258179,0.9069218635559082,0.59416264295578,0.6470588445663452,1.0,1.814363718032837,0.0,0.0481040552258491,3.195251703262329,0.4756327867507934,0.0481043271720409,0.8475195169448853,0.0,0.0,2.0,10.0,3.0,2.0,0.0651250034570694,0.2153995782136917,-4.548710346221924
SJAVSGRPTJXTFR-UHFFFAOYSA-N,SJAVSGRPTJXTFR,O=C(Cc1cccs1)NCc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-5.555581569671631,0.2777350544929504,2.928729772567749,3.269103527069092,1.613407015800476,0.876903235912323,1.0,0.94516521692276,0.6499999761581421,1.0,2.049033641815185,0.0,0.0029788778629153,5.498384475708008,0.6498594284057617,0.0111583657562732,0.6381661295890808,0.0,0.0,9.0,18.0,2.0,1.0,0.0,0.1638482809066772,-5.555581569671631
SJCRBKORSQPVMS-UHFFFAOYSA-N,SJCRBKORSQPVMS,CC(=O)NCc1cc(-c2ccc(Cl)cc2)no1,geom_drugs,True,batch4,-5.4288763999938965,0.357068657875061,1.088365912437439,2.472346544265747,3.118529319763184,0.7676845788955688,1.0,1.0,0.9411764740943908,0.0,2.337607383728028,0.0,0.0,2.5093727111816406,0.596003532409668,0.0,0.7974763512611389,0.0,0.0,4.0,20.0,4.0,2.0,0.0,0.1222525164484977,-5.4288763999938965
SJEZBQBUPQBCQW-UHFFFAOYSA-N,SJEZBQBUPQBCQW,CC1=CC(C)(C)N(C(=O)Nc2ccccc2)c2ccccc21,geom_drugs,True,batch4,-4.752901554107666,0.2298443168401718,4.497570514678955,3.856432199478149,0.231574535369873,1.010351300239563,0.8508930802345276,0.6460495591163635,0.4545454680919647,0.0,2.109877347946167,0.0,0.0275100711733102,4.383316516876221,0.3538217544555664,0.0390409678220748,0.2655822038650512,0.0,0.0,5.0,12.0,3.0,1.0,0.0,0.1450404077768325,-4.752901554107666
SJXBQRZUENKNEV-UHFFFAOYSA-N,SJXBQRZUENKNEV,Cc1cccc2sc(NC(=O)C3CCCO3)nc12,geom_drugs,True,batch4,-5.817102432250977,0.3006983995437622,3.693181753158569,4.613988399505615,2.5386903285980225,0.8149677515029907,0.9563053250312804,0.7457547783851624,0.6111111044883728,1.0,1.7594101428985596,0.0,0.0,6.219841957092285,0.2158105373382568,0.0,0.6168838143348694,0.0,0.0,6.0,14.0,2.0,0.0,0.0,0.1972847878932953,-5.817102432250977
SKLFTRLLMYAIBH-UHFFFAOYSA-N,SKLFTRLLMYAIBH,CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccccc1,geom_drugs,True,batch4,-5.395314693450928,0.2156535238027572,4.633832931518555,4.849389553070068,1.1765919923782349,0.9774336814880372,0.8688662052154541,0.7814270853996277,0.4545454680919647,1.0,2.0158677101135254,0.0,0.0,5.479257583618164,0.35510915517807,0.0,0.8057805299758911,0.0,0.0,3.0,13.0,1.0,2.0,0.0,0.1488856077194214,-5.395314693450928
SKPVIQAYRQSKQL-UHFFFAOYSA-N,SKPVIQAYRQSKQL,Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1,geom_drugs,True,batch4,-5.759432315826416,0.3411790132522583,3.26665997505188,3.721984386444092,1.8950146436691284,0.7672258019447327,0.9749765992164612,0.7198113203048706,0.6666666865348816,1.0,1.9588559865951536,0.0,0.0,4.480935096740723,0.2797237038612366,0.0,0.6704979538917542,0.0,0.0,2.0,13.0,4.0,2.0,0.006000000052154,0.174309954047203,-5.759432315826416
SKUYZBMELOBMFU-OQLLNIDSSA-N,SKUYZBMELOBMFU,Cc1ccc(Oc2ccc(/C=N/O)cn2)cc1,geom_drugs,True,batch4,-5.511101245880127,0.3754312098026275,1.3670334815979004,1.2214276790618896,2.6300723552703857,0.7501361966133118,1.0,1.0,0.8235294222831726,0.0,2.301853895187378,0.0,0.0094116386026144,6.492191314697266,0.6435741782188416,0.1413978934288025,0.4696655869483948,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.1653640121221542,-5.511101245880127
SLKMURUPAIWMIW-RVDMUPIBSA-N,SLKMURUPAIWMIW,Cc1ccc(NC(=O)/C(Cl)=C\c2ccccc2)cc1,geom_drugs,True,batch4,-4.986109256744385,0.2809332609176636,3.199005365371704,4.157294750213623,1.8473308086395264,0.883010745048523,0.9888078570365906,0.8454599976539612,0.5789473652839661,0.0,2.383805751800537,0.0,0.0,4.246795177459717,0.2912439405918121,0.0,0.5990961194038391,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1630265414714813,-4.986109256744385
SLLIKOUWXJBRMJ-UHFFFAOYSA-N,SLLIKOUWXJBRMJ,O=C(NC(=S)Nc1ccccc1Br)C1CCC1,geom_drugs,True,batch4,-4.955841541290283,0.304912805557251,0.841930091381073,2.44033432006836,3.1892313957214355,0.8411756157875061,1.0,1.0,1.0,0.0,2.367423295974731,0.0,0.0,2.1714236736297607,0.3328646123409271,0.0,1.0,0.0,0.0,5.0,22.0,3.0,2.0,0.0,0.2092847228050232,-4.955841541290283
SLLZBOONVKICQU-UHFFFAOYSA-N,SLLZBOONVKICQU,Cc1ccc(CCN2CCN=C2N(C)C)cc1,geom_drugs,True,batch4,-5.304073333740234,0.3159781694412231,1.154509425163269,1.178546667098999,2.593230962753296,0.8549677133560181,1.0,1.0,0.8823529481887817,0.0,2.177509307861328,0.0,0.0418038070201873,2.81614089012146,0.730241060256958,0.0433724485337734,0.6597542762756348,0.0,0.0,11.0,27.0,3.0,0.0,0.0,0.1519120037555694,-5.304073333740234
SLSIBLKBHNKZTB-UHFFFAOYSA-N,SLSIBLKBHNKZTB,COc1ccc2c(OC)c3ccoc3nc2c1OC,geom_drugs,True,batch4,-5.765286922454834,0.3367096185684204,3.1143887042999268,3.959172010421753,2.0390236377716064,0.8097204566001892,1.0,0.8932783007621765,0.6842105388641357,1.0,1.8653370141983032,0.0,0.0476697832345962,3.47434139251709,0.049823772162199,0.097150444984436,0.4033771157264709,0.0,0.0,8.0,16.0,3.0,3.0,0.0,0.1806376874446869,-5.765286922454834
SLSXXOCGDJFZGQ-UHFFFAOYSA-N,SLSXXOCGDJFZGQ,Cc1cccnc1NC(=S)Nc1ncccc1C,geom_drugs,True,batch4,-5.464767932891846,0.3045007586479187,2.4922261238098145,3.832239866256714,2.1480185985565186,0.8256630897521973,1.0,0.7457547783851624,0.7222222089767456,1.0,2.085532665252685,0.0,0.0,3.8973405361175537,0.0,0.0,0.782745897769928,0.0,0.0,2.0,14.0,4.0,2.0,0.0,0.1651928424835205,-5.464767932891846
SMDWBSIOSQLAMA-UHFFFAOYSA-N,SMDWBSIOSQLAMA,Cc1ccc(NC(=S)Nc2ccccn2)cc1C,geom_drugs,True,batch4,-5.291379928588867,0.290360540151596,2.8890721797943115,3.8724851608276367,2.4202723503112797,0.8491182923316956,1.0,0.8973469734191895,0.6666666865348816,1.0,2.0650899410247803,0.0,0.0,4.1589226722717285,0.3254972994327545,0.0,1.0,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1530932933092117,-5.291379928588867
SMEHVXSLFHQZHO-UHFFFAOYSA-N,SMEHVXSLFHQZHO,CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccccc1F,geom_drugs,True,batch4,-6.134798049926758,0.2550767660140991,3.5295498371124268,4.464242458343506,1.8936846256256104,0.9410752654075624,1.0,1.0,0.6666666865348816,1.0,1.949101686477661,0.0,0.0,4.995945453643799,0.424397349357605,0.0,0.8362236022949219,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.3008805811405182,-6.134798049926758
SMFJHUKPNWUPPA-UHFFFAOYSA-N,SMFJHUKPNWUPPA,O=S(=O)(NCc1ccccc1Cl)c1cccs1,geom_drugs,True,batch4,-5.405745983123779,0.3266116976737976,1.9755951166152956,3.4130306243896484,2.3673341274261475,0.8077992796897888,1.0,0.6719930768013,0.7058823704719543,0.0,2.2378718852996826,0.0,0.0,2.2513678073883057,0.0,0.0,0.7391963005065918,0.0,0.0,3.0,12.0,3.0,0.0,0.0,0.2546080648899078,-5.405745983123779
SMKMEZZBUUORQR-UHFFFAOYSA-N,SMKMEZZBUUORQR,CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch4,-7.70838451385498,0.2815844714641571,2.425898551940918,3.811800956726074,2.3454339504241943,0.943426549434662,1.0,1.0,0.6842105388641357,0.0,2.2378835678100586,0.0,0.0378609262406826,4.445576190948486,0.0,0.1116011887788772,0.2621581554412842,0.0,0.0,8.0,31.0,1.0,0.0,0.0,0.1195100769400596,-7.70838451385498
SMPYKXBCFAWGFG-UHFFFAOYSA-N,SMPYKXBCFAWGFG,N#CCC(=N)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch4,-7.181697845458984,0.3227050900459289,0.461117535829544,1.3220748901367188,3.05442214012146,0.7993404865264893,1.0,1.0,0.9411764740943908,1.0,2.057935953140259,0.0,0.0,4.505331993103027,0.4777289927005768,0.0,0.1436704248189926,0.0,0.0,7.0,26.0,3.0,3.0,0.0,0.1685463935136795,-7.181697845458984
SNGUGTOEKQGAFG-UHFFFAOYSA-N,SNGUGTOEKQGAFG,Cc1ccc(C(NC(=O)N2CCCCC2)=C(Cl)Cl)cc1F,geom_drugs,True,batch4,-5.315088272094727,0.2034637629985809,4.148934364318848,5.251895904541016,2.699089288711548,1.0020071268081665,0.8701874017715454,0.8701874017715454,0.4761904776096344,2.0,2.0273592472076416,0.0,0.0008990592323243,6.7440996170043945,0.0,0.041550163179636,0.7817934155464172,0.0,0.0,4.0,16.0,0.0,0.0,0.0,0.3125238120555877,-5.315088272094727
SNKDGGSNDFPHMC-UHFFFAOYSA-N,SNKDGGSNDFPHMC,Cc1cc(NC(C)C)n2c(nc3ccccc32)c1C#N,geom_drugs,True,batch4,-4.585660457611084,0.2448085099458694,4.426137924194336,4.9781494140625,1.4333837032318115,0.8954838514328003,0.9042982459068298,0.6938678622245789,0.550000011920929,1.0,2.086127758026123,0.0,0.0,4.863917827606201,0.4002130627632141,0.0,1.0,0.0,0.0,1.0,11.0,3.0,1.0,0.0,0.1809593588113784,-4.585660457611084
SNTAZEDPTDOUDD-UHFFFAOYSA-O,SNTAZEDPTDOUDD,Cc1ccc(OCCC[NH+]2CCCC2)c(C)c1,geom_drugs,True,batch4,-5.608982086181641,0.2771531343460083,1.914675235748291,2.821518421173096,3.408546686172486,0.8873404860496521,1.0,1.0,0.7058823704719543,1.0,1.8209211826324463,0.0,0.0116067063063383,5.858994007110596,0.0,0.1359507143497467,0.7648230791091919,0.0,0.0,5.0,26.0,1.0,1.0,0.0,0.159973606467247,-5.608982086181641
SOEAYADLXRXWBO-UHFFFAOYSA-N,SOEAYADLXRXWBO,O=C(NC1CCOc2ccccc21)C1CCCC1,geom_drugs,True,batch4,-5.242433547973633,0.2917312085628509,3.3516170978546143,2.673184394836426,1.7160485982894895,0.8466809988021851,1.0,0.9751774072647096,0.6111111044883728,1.0,1.968763828277588,0.0,0.0,1.186246037483215,0.8015881180763245,0.0,1.0,1.0,0.9755954146385192,7.0,21.0,2.0,1.0,0.0,0.1337002962827682,-5.242433547973633
SOHLDDMJMPDFDQ-UHFFFAOYSA-N,SOHLDDMJMPDFDQ,CC(=O)NC1N=C(C)N(c2ccccc2)C1=O,geom_drugs,True,batch4,-6.26101541519165,0.3596424460411072,0.6775784492492676,1.5148320198059082,3.297108888626098,0.7520573735237122,1.0,1.0,0.9411764740943908,1.0,2.0405595302581787,0.0,0.0,2.070229768753052,0.8274818658828735,0.0,0.4737118482589721,1.0,0.5938126444816589,3.0,18.0,5.0,2.0,0.0295000001788139,0.1488276273012161,-6.26101541519165
SOJUSNIBPPMLCC-UHFFFAOYSA-N,SOJUSNIBPPMLCC,Nc1ncc2c(n1)CC(c1ccco1)CC2=O,geom_drugs,True,batch4,-7.353975296020508,0.389456570148468,0.255236268043518,1.6359702348709106,3.265319347381592,0.7144946455955505,1.0,1.0,1.0,1.0,1.862415075302124,0.0,0.0,4.1183271408081055,0.3481822907924652,0.0,0.7499501705169678,0.0,0.0,5.0,20.0,5.0,2.0,0.3668333292007446,0.2824284136295318,-7.353975296020508
SOWXGSMJCJIUJC-UHFFFAOYSA-N,SOWXGSMJCJIUJC,CC1(C(=O)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl,geom_drugs,True,batch4,-5.458130359649658,0.3008517920970917,3.01813006401062,4.018066883087158,2.467814683914185,0.8216774463653564,0.9749765992164612,0.7198113203048706,0.6666666865348816,1.0,2.0432260036468506,0.0,0.0,5.32166862487793,0.2063956409692764,0.0,0.6699294447898865,0.0,0.0,3.0,13.0,4.0,3.0,0.0,0.132436454296112,-5.458130359649658
SOYMIVTYAOYWLS-UHFFFAOYSA-N,SOYMIVTYAOYWLS,FC(F)(F)c1cc(NCc2cccs2)n2ncnc2n1,geom_drugs,True,batch4,-4.895600318908691,0.275409996509552,4.376416206359863,4.473474502563477,0.8050544857978821,0.812071681022644,0.8469914197921753,0.6719930768013,0.449999988079071,1.0,1.9518826007843015,0.0,9.862914157565684e-05,7.27249002456665,0.1287835389375686,0.0124665973708033,0.5801690816879272,0.0,0.0,4.0,13.0,1.0,1.0,0.0,0.1446992307901382,-4.895600318908691
SPGGGKNPDWVLRC-ZHACJKMWSA-N,SPGGGKNPDWVLRC,O=C(/C=C/c1ccccc1Cl)Nc1ccccc1,geom_drugs,True,batch4,-6.202632427215576,0.3052824437618255,3.2015480995178223,4.016325950622559,1.5842273235321045,0.8244587779045105,1.0,0.9070757627487184,0.6666666865348816,1.0,2.0634214878082275,0.0,0.0,4.246257305145264,0.386087566614151,0.0,0.7769722938537598,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1164478659629821,-6.202632427215576
SPJKYQWYTRAVJI-LICLKQGHSA-N,SPJKYQWYTRAVJI,Brc1ccc2[nH]cc(/C=N/N3CCCCC3)c2c1,geom_drugs,True,batch4,-5.727232456207275,0.2924719750881195,3.080813407897949,4.3411865234375,2.271690607070923,0.8640573620796204,1.0,1.0,0.6111111044883728,0.0,2.2763404846191406,0.0,0.0,6.01392126083374,0.4358222484588623,0.0,0.5682032704353333,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1420260369777679,-5.727232456207275
SPLHULVUOGQYMF-UHFFFAOYSA-N,SPLHULVUOGQYMF,Cc1ccc(C2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1,geom_drugs,True,batch4,-6.297979831695557,0.2036048620939254,4.484344959259033,4.27890682220459,0.6215720176696777,0.9995985627174376,0.8714034557342529,0.8714034557342529,0.4285714328289032,2.0,1.825885534286499,0.0,0.0,4.779044151306152,0.536226749420166,0.0,1.0,0.0,0.0,4.0,17.0,0.0,1.0,0.0,0.1502415537834167,-6.297979831695557
SPNOTUPHSQXUSA-UHFFFAOYSA-N,SPNOTUPHSQXUSA,CC(=O)Nc1n[nH]c(-c2ccc(C)cc2)c1C,geom_drugs,True,batch4,-5.708662986755371,0.3480770289897918,0.5168502926826477,1.2750834226608276,3.107102155685425,0.779068112373352,1.0,0.9410965442657472,0.8823529481887817,0.0,2.2310791015625,0.0,0.0,4.917670726776123,0.1582405418157577,0.0,0.6500226259231567,0.0,0.0,6.0,15.0,4.0,1.0,0.0,0.0935141295194625,-5.708662986755371
SPWWAGPHPLQOBU-UHFFFAOYSA-N,SPWWAGPHPLQOBU,COc1cc2c(cc1OC)C(=O)NCC(C)(C)O2,geom_drugs,True,batch4,-6.14221715927124,0.3143339157104492,1.2125191688537598,1.2891584634780884,2.849292993545532,0.8259211182594299,1.0,1.0,0.9444444179534912,0.0,2.1351325511932373,0.0,0.0,2.9730544090271,0.0,0.0,0.4750309586524963,0.0,0.0,9.0,23.0,5.0,4.0,0.0,0.4252602159976959,-6.14221715927124
SQIHIZYNGDSNRH-UHFFFAOYSA-N,SQIHIZYNGDSNRH,Oc1cccc(NC(=S)Nc2cccnc2)c1,geom_drugs,True,batch4,-5.364705562591553,0.3522385954856872,0.4040988385677337,2.1165194511413574,3.1871726512908936,0.7612329721450806,1.0,0.9889147877693176,1.0,1.0,1.708687424659729,0.0,0.0,4.137918949127197,0.6241021752357483,0.0,1.0,0.0,0.0,2.0,15.0,4.0,3.0,0.0,0.1890263706445694,-5.364705562591553
SQOPUMOQFORGBI-UHFFFAOYSA-N,SQOPUMOQFORGBI,CNC(=S)N1CCC(c2nc3ccccc3s2)CC1,geom_drugs,True,batch4,-6.818802833557129,0.2602066397666931,0.9060856699943542,1.7560056447982788,3.252115488052368,0.9211755990982056,1.0,1.0,0.7894737124443054,1.0,1.9982386827468872,0.0,0.0,4.720136642456055,0.4466520249843597,0.0,0.1983763724565506,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.1890183985233307,-6.818802833557129
SQSUDYRMZQRNEX-UHFFFAOYSA-N,SQSUDYRMZQRNEX,CC(C)c1cccc(C(C)C)c1NC(=O)CCl,geom_drugs,True,batch4,-4.878572463989258,0.2828396558761596,3.347637891769409,4.292661190032959,2.112941026687622,0.8851326107978821,1.0,1.0,0.7647058963775635,0.0,2.111013412475586,0.0,0.0,5.240291118621826,0.3237753510475158,0.0,0.7155650854110718,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.325927197933197,-4.878572463989258
SQTAPPOMKRHHLQ-UHFFFAOYSA-O,SQTAPPOMKRHHLQ,[NH3+]CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch4,-3.4768786430358887,0.2049612253904342,4.694159507751465,5.148388385772705,1.251672387123108,0.9183082580566406,0.6555513143539429,0.3988208770751953,0.3499999940395355,0.0,2.1999497413635254,0.0,0.0445030927658081,1.7090941667556765,0.2430232316255569,0.1551520973443985,1.0,0.0,0.0,2.0,8.0,3.0,1.0,0.0,0.2008400708436966,-3.4768786430358887
SRDVDSFYLHPQTB-UHFFFAOYSA-N,SRDVDSFYLHPQTB,Cc1ccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)cc1,geom_drugs,True,batch4,-4.627284526824951,0.3119694888591766,3.777335405349731,4.018300533294678,1.3657814264297483,0.8296200633049011,1.0,0.9698926210403442,0.5714285969734192,0.0,2.3889694213867188,0.0,0.0,5.5199055671691895,0.3728541433811188,0.0,0.6786506772041321,0.0,0.0,2.0,18.0,1.0,2.0,0.0,0.1800227910280227,-4.627284526824951
SRIRPBJEIRWEKI-UHFFFAOYSA-N,SRIRPBJEIRWEKI,O=C(Nc1ccccc1)C1COc2ccccc2O1,geom_drugs,True,batch4,-5.979918956756592,0.3135381937026977,2.382854461669922,3.368741750717163,2.531724691390991,0.8121863603591919,1.0,0.8454599976539612,0.6842105388641357,1.0,1.8279379606246948,0.0,0.0,4.115546226501465,0.0,0.0,0.3368003666400909,0.0,0.0,3.0,16.0,4.0,3.0,0.0,0.1554155200719833,-5.979918956756592
SRRXZDLALXNSBQ-UHFFFAOYSA-N,SRRXZDLALXNSBQ,CCN1CCN(C(=S)c2ccc(Br)cc2)CC1,geom_drugs,True,batch4,-4.398289680480957,0.2718722820281982,3.975395679473877,4.448082447052002,1.274233341217041,0.8865950107574463,0.9580469131469728,0.896551251411438,0.6470588445663452,0.0,2.3051652908325195,0.0,0.0002786684490274,7.859297752380371,0.1337507516145706,0.1268085390329361,0.2527282834053039,0.0,0.0,1.0,15.0,1.0,0.0,0.0,0.1542118191719055,-4.398289680480957
SRTJCOPFMBONLF-UHFFFAOYSA-N,SRTJCOPFMBONLF,CC1(C)CC(=O)c2cnc(NC3CC3)nc2C1,geom_drugs,True,batch4,-6.807654857635498,0.324860006570816,1.778774976730347,3.3458011150360107,2.5638322830200195,0.7964157462120056,1.0,1.0,0.8823529481887817,1.0,1.8647921085357664,0.0,0.0,4.079147338867188,0.3382182717323303,0.0,0.8154870867729187,0.0,0.0,6.0,22.0,4.0,1.0,0.0,0.1218604445457458,-6.807654857635498
SSCOMJFZOSOOKU-UHFFFAOYSA-N,SSCOMJFZOSOOKU,CC(=O)c1c(C)nc(-c2ccccc2)nc1N,geom_drugs,True,batch4,-6.236365795135498,0.3555884957313537,3.0060179233551025,2.317488431930542,2.036486387252808,0.7570752501487732,1.0,0.8932783007621765,0.7058823704719543,1.0,1.7898437976837158,0.0,0.0,5.609655857086182,0.6903395056724548,0.0,0.2850573658943176,0.0,0.0,4.0,16.0,2.0,1.0,0.0739166662096977,0.1084658801555633,-6.236365795135498
SSEDGHBVURXDHM-UHFFFAOYSA-N,SSEDGHBVURXDHM,Cc1cccc(NC(=S)NCc2ccccn2)c1,geom_drugs,True,batch4,-5.355885982513428,0.2886527180671692,3.2139272689819336,4.087269306182861,2.160428524017334,0.852215051651001,1.0,0.7716982960700989,0.6111111044883728,1.0,1.7091408967971802,0.0,0.0,4.611049652099609,0.0,0.0,0.2094834744930267,0.0,0.0,2.0,15.0,2.0,1.0,0.0,0.2395149618387222,-5.355885982513428
SSHFIIVNNLFNEQ-UHFFFAOYSA-N,SSHFIIVNNLFNEQ,CNC(=O)Oc1ccc(N(C)C)cc1C(C)C,geom_drugs,True,batch4,-5.90465784072876,0.3178109228610992,1.4996083974838257,1.3453552722930908,2.698444128036499,0.8485447764396667,1.0,1.0,0.8823529481887817,0.0,2.1302177906036377,0.0,0.0380666106939315,2.743910551071167,0.6912342309951782,0.0400986224412918,0.7722606658935547,0.0,0.0,9.0,23.0,4.0,3.0,0.0,0.1801148355007171,-5.90465784072876
SSMJVNVYPIZFMF-UHFFFAOYSA-N,SSMJVNVYPIZFMF,O=C(Nc1ccc(Br)cc1)N1CCCCCC1,geom_drugs,True,batch4,-5.786908149719238,0.3115828931331634,1.5495820045471191,3.086435556411743,2.561523199081421,0.8455626964569092,1.0,1.0,0.8823529481887817,0.0,2.293972969055176,0.0,0.0204777233302593,2.716607093811035,0.0,0.0434192083775997,0.3733766078948974,0.0,0.0,7.0,26.0,3.0,1.0,0.0,0.1695666909217834,-5.786908149719238
SSPHVVZMRZWBSZ-UHFFFAOYSA-N,SSPHVVZMRZWBSZ,O=C(NCc1ccco1)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,-5.494053840637207,0.3460779190063476,1.392093300819397,1.4213005304336548,2.8847475051879883,0.7838853001594543,1.0,1.0,0.7894737124443054,0.0,2.360111713409424,0.0,0.0038632561918348,5.342347145080566,0.4757448732852936,0.0121693834662437,0.1115293577313423,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.145750030875206,-5.494053840637207
SSRRDLNQKDKGGZ-UHFFFAOYSA-N,SSRRDLNQKDKGGZ,Cc1[nH]c2ccc3c(ncn3CCC#N)c2c1C,geom_drugs,True,batch4,-6.966701507568359,0.3332310616970062,0.2800613045692444,1.4752126932144165,3.195035934448242,0.7986236810684204,1.0,1.0,0.9444444179534912,0.0,2.1130943298339844,0.0,0.0,4.7438578605651855,0.0,0.0,0.3992428481578827,0.0,0.0,7.0,23.0,3.0,2.0,0.0,0.1231540739536285,-6.966701507568359
SSTUPIPLYQHLDC-UHFFFAOYSA-N,SSTUPIPLYQHLDC,CCCc1nc2c(C)ccc(C)c2c(N)c1CC,geom_drugs,True,batch4,-5.443822860717773,0.2638662755489349,4.122206211090088,4.420152187347412,1.118030309677124,0.900587797164917,1.0,1.0,0.6666666865348816,2.0,1.8158047199249268,0.0,0.0155794015154242,5.421022415161133,0.1071542277932167,0.1069468334317207,0.5652763843536377,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1415997445583343,-5.443822860717773
STBDMDIWRMJBGN-UHFFFAOYSA-N,STBDMDIWRMJBGN,O=S1(=O)CCN(Cc2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch4,-4.766558170318604,0.3227349817752838,2.829256534576416,4.126330375671387,2.583892107009888,0.8362724184989929,1.0,0.9468167424201964,0.6470588445663452,0.0,2.296447515487671,0.0,0.0330885201692581,4.922907829284668,0.0,0.1389947831630706,0.1576711684465408,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.157833456993103,-4.766558170318604
STJIQIMUBRBSCN-UHFFFAOYSA-N,STJIQIMUBRBSCN,Cn1c(=O)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3,geom_drugs,True,batch4,-5.980364799499512,0.2966630756855011,3.899490118026733,3.041550636291504,2.021448373794556,0.8050466179847717,0.868712306022644,0.520400881767273,0.6111111044883728,1.0,1.9522675275802608,0.0,0.0242531262338161,1.6936029195785522,0.5348578095436096,0.0427707135677337,0.7013331651687622,0.0,0.0,2.0,9.0,4.0,0.0,0.0545333325862884,0.1318474113941192,-5.980364799499512
STKRDLVYJCQWDA-UHFFFAOYSA-N,STKRDLVYJCQWDA,Cc1cc2c(cc1C)NC(=O)CC(C(F)(F)C(F)(F)C(F)(F)F)=N2,geom_drugs,True,batch4,-5.4892401695251465,0.2542342841625213,4.574326992034912,5.203741550445557,1.853477001190185,0.9449748992919922,1.0,0.8714034557342529,0.4583333432674408,1.0,1.9768248796463013,0.0,6.164042861200869e-05,7.444389343261719,0.1344854980707168,0.0111386366188526,0.6968445181846619,0.0,0.0,7.0,17.0,2.0,1.0,0.0,0.1378408074378967,-5.4892401695251465
STNBGAZIVJCZKY-YHYXMXQVSA-N,STNBGAZIVJCZKY,C/C(Cl)=C/Cc1c(C)[nH]c2ccc(C)cc2c1=O,geom_drugs,True,batch4,-5.866592884063721,0.2809055745601654,2.40901780128479,3.840934991836548,2.552578926086426,0.8672401309013367,1.0,1.0,0.8333333134651184,1.0,2.0387773513793945,0.0,0.0,3.508899450302124,0.3693632185459137,0.0,1.0,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.2205859124660492,-5.866592884063721
STTNDWZZFMGDDB-UHFFFAOYSA-N,STTNDWZZFMGDDB,CSc1ccccc1NC(=O)C1=COCCO1,geom_drugs,True,batch4,-5.741735458374023,0.3453582227230072,0.4811201691627502,2.1186468601226807,2.951804876327514,0.7825663089752197,1.0,1.0,1.0,0.0,2.226267099380493,0.0,0.0,2.554543256759644,0.8089467883110046,0.0,1.0,0.0,0.0,3.0,22.0,4.0,3.0,0.0,0.2555538713932037,-5.741735458374023
STVDQGCZRYZCTO-UHFFFAOYSA-N,STVDQGCZRYZCTO,Cc1[nH]c2ccc(Cl)cc2c(=O)c1CN1CCCC1,geom_drugs,True,batch4,-6.437293529510498,0.3360898792743683,0.9317611455917358,1.5330709218978882,3.261351585388184,0.8931899666786194,1.0,1.0,0.8947368264198303,0.0,2.212388515472412,0.0,0.1255124658346176,2.192274808883667,0.8156954050064087,0.1617873162031173,1.0,0.0,0.0,6.0,28.0,3.0,2.0,0.0,0.1585450619459152,-6.437293529510498
STWHQNZGECPNOB-UITAMQMPSA-N,STWHQNZGECPNOB,COc1ccc(/C=C2\SC(N)=NC2=O)cc1Cl,geom_drugs,True,batch4,-6.34718656539917,0.3375395238399505,2.9100089073181152,3.4816343784332275,1.8465880155563357,0.7671971321105957,0.9603270888328552,0.6419808864593506,0.7058823704719543,1.0,2.0958144664764404,0.0,0.0,2.939373016357422,0.0,0.0,0.6251436471939087,1.0,0.8869317173957825,2.0,10.0,3.0,1.0,0.0584999993443489,0.1469200849533081,-6.34718656539917
SUFJAXJRRCSGPV-UHFFFAOYSA-N,SUFJAXJRRCSGPV,c1ccc(-c2cc(N3CCCCCC3)n[nH]2)cc1,geom_drugs,True,batch4,-6.56931209564209,0.2888876497745514,2.354400157928467,3.3848705291748047,2.168596267700196,0.8517849445343018,1.0,1.0,0.7222222089767456,1.0,2.0146498680114746,0.0,0.0,4.730842113494873,0.0,0.0,0.5178645253181458,0.0,0.0,6.0,23.0,3.0,1.0,0.0,0.1377270370721817,-6.56931209564209
SUGLLIHPFYHYNN-XNTDXEJSSA-N,SUGLLIHPFYHYNN,Cn1c(N2CCOCC2)c(/C=N/O)c2ccccc21,geom_drugs,True,batch4,-5.313902854919434,0.2763562798500061,3.579468250274658,4.412164211273193,1.9370272159576416,0.8590680956840515,1.0,0.9014156460762024,0.5789473652839661,2.0,1.860873103141785,0.0,0.0029957699589431,6.764622211456299,0.0077902376651763,0.1435927897691726,0.949277639389038,0.0,0.0,5.0,20.0,3.0,4.0,0.0,0.4567755460739136,-5.313902854919434
SUJVNLBZDKLRLJ-UHFFFAOYSA-N,SUJVNLBZDKLRLJ,CCOc1ncccc1C(=O)Nc1ccccc1F,geom_drugs,True,batch4,-5.3790812492370605,0.3205471038818359,2.104980945587158,3.5499391555786133,2.431856870651245,0.8165448307991028,1.0,0.918005645275116,0.7368420958518982,0.0,2.372983932495117,0.0,0.0,3.572739124298096,0.0,0.0,0.4372053444385528,0.0,0.0,2.0,15.0,3.0,2.0,0.0,0.1725472956895828,-5.3790812492370605
SUKAKQSRMAECGT-UHFFFAOYSA-N,SUKAKQSRMAECGT,O=C(COC(=O)c1cccc(F)c1)NC1CC1,geom_drugs,True,batch4,-5.065281867980957,0.3824887275695801,0.2439505904912948,1.8501715660095213,3.39490270614624,0.7437705993652344,1.0,1.0,0.9411764740943908,0.0,2.39937686920166,0.0,0.0136617189273238,0.9499821066856384,0.8468969464302063,0.0484359748661518,1.0,0.0,0.0,3.0,19.0,4.0,2.0,0.0,0.1269612908363342,-5.065281867980957
SUOFJRLUODSWTQ-UHFFFAOYSA-O,SUOFJRLUODSWTQ,O=C(C[NH+]1CCCCCC1)Nc1ccccc1,geom_drugs,True,batch4,-5.769242286682129,0.3128593266010284,1.4327144622802734,2.970700025558472,3.056602478027344,0.846164882183075,1.0,1.0,0.7647058963775635,0.0,2.370521545410156,0.0,0.0240774434059858,4.9894795417785645,0.0,0.1072306111454963,0.7186684012413025,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.1361610293388366,-5.769242286682129
SVRSFVIKPMGKOW-UHFFFAOYSA-N,SVRSFVIKPMGKOW,CSc1ccccc1NC(=O)c1c(Br)cnn1C,geom_drugs,True,batch4,-5.0725297927856445,0.2866472601890564,3.125203847885132,3.312554121017456,1.1432846784591677,0.8559426665306091,1.0,0.8454599976539612,0.6666666865348816,1.0,1.7967402935028076,0.0,0.0,4.064030170440674,0.389912873506546,0.0,0.1643173843622207,0.0,0.0,6.0,15.0,2.0,1.0,0.0,0.2612463533878326,-5.0725297927856445
SVUHZWYPDDLCQF-UHFFFAOYSA-N,SVUHZWYPDDLCQF,CC(NC(=O)Nc1ccccc1F)C(C)(C)C,geom_drugs,True,batch4,-5.751081466674805,0.3286345899105072,1.960978865623474,3.1914844512939453,2.079439878463745,0.8333763480186462,1.0,0.8961308598518372,0.7647058963775635,0.0,2.1797239780426025,0.0,0.0422541312873363,3.416244983673096,0.3899725377559662,0.0427510030567646,0.5888268351554871,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1357795149087906,-5.751081466674805
SWDFUROZVGINMA-UHFFFAOYSA-N,SWDFUROZVGINMA,Cc1sc(NC(=O)C2CCCC2)c(C#N)c1C,geom_drugs,True,batch4,-5.132874488830566,0.303982526063919,3.523397445678711,4.205495834350586,1.4663002490997314,0.8264659643173218,1.0,0.7457547783851624,0.7058823704719543,1.0,1.6363234519958496,0.0,0.0,5.117014408111572,0.2903265357017517,0.0,0.429347813129425,0.0,0.0,5.0,13.0,3.0,1.0,0.0,0.1597729623317718,-5.132874488830566
SWDRZFVMEWUTON-UHFFFAOYSA-N,SWDRZFVMEWUTON,Cc1ccccc1NC(=S)Nc1ccc(Br)cc1,geom_drugs,True,batch4,-5.6287031173706055,0.2668201327323913,0.5599609017372131,2.2448935508728027,3.07724404335022,0.8759570121765137,1.0,1.0,1.0,2.0,1.9752135276794436,0.0,0.0,4.038867950439453,0.3175807893276214,0.0,0.2801466882228851,0.0,0.0,8.0,26.0,2.0,2.0,0.0,0.30343759059906,-5.6287031173706055
SWDZSBVDJMZWMS-MHWRWJLKSA-N,SWDZSBVDJMZWMS,C/C(=N\Nc1ccc(Cl)cc1)c1ccccn1,geom_drugs,True,batch4,-5.254133224487305,0.3442289233207702,1.5543092489242554,2.653571367263794,3.1640782356262207,0.7840286493301392,1.0,0.9711086750030518,0.7647058963775635,0.0,2.3119781017303467,0.0,0.0,2.890695333480835,0.6367371082305908,0.0,0.9100578427314758,0.0,0.0,3.0,19.0,3.0,0.0,0.0,0.1332521438598632,-5.254133224487305
SWHLSNROQDBUCU-UHFFFAOYSA-N,SWHLSNROQDBUCU,O=C1NCCCc2nc(Oc3ccccc3)sc21,geom_drugs,True,batch4,-5.888695240020752,0.3375751674175262,2.8977489471435547,3.798032522201538,2.290827512741089,0.7927742004394531,1.0,0.6979365348815918,0.6666666865348816,0.0,2.3660013675689697,0.0,0.0,4.218763828277588,0.284693032503128,0.0,1.0,0.0,0.0,8.0,14.0,4.0,1.0,0.0,0.1286130547523498,-5.888695240020752
SWKFMLKEZUTIOY-UHFFFAOYSA-N,SWKFMLKEZUTIOY,CC(C)(C)Sc1ccccc1S(=O)(=O)C(C)(C)C,geom_drugs,True,batch4,-4.119068145751953,0.2592821419239044,3.5295562744140625,4.264599323272705,1.6232538223266602,0.9716989398002625,1.0,0.7757669687271118,0.6111111044883728,0.0,2.170041084289551,0.0,0.0,3.4602534770965576,0.0,0.0,0.2419658750295639,0.0,0.0,5.0,16.0,2.0,0.0,0.0,0.1567282229661941,-4.119068145751953
SXAJRAZUIULYEN-UHFFFAOYSA-N,SXAJRAZUIULYEN,Cn1cccc1CNC(=O)Nc1ccccc1,geom_drugs,True,batch4,-5.38046407699585,0.3609057068824768,2.1676173210144043,1.9599310159683228,2.760231733322144,0.7795555591583252,1.0,0.8235852122306824,0.7058823704719543,0.0,2.2639474868774414,0.0,0.0293531585484743,1.9768965244293213,0.6249468922615051,0.0426657162606716,0.46377032995224,1.0,0.3163545429706573,9.0,17.0,4.0,3.0,0.0,0.1398301720619201,-5.38046407699585
SXDMTLDFXRWOAI-UHFFFAOYSA-N,SXDMTLDFXRWOAI,O=C(COc1ccc(Cl)cc1Cl)c1ccc[nH]1,geom_drugs,True,batch4,-6.749593734741211,0.3404352366924286,1.0719709396362305,1.2858816385269165,3.169494867324829,0.7760573625564575,1.0,1.0,0.8235294222831726,1.0,2.0122101306915283,0.0,0.0,1.8246601819992063,0.6871849894523621,0.0,0.6444844603538513,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1674589812755584,-6.749593734741211
SXFJKUCNGXQRJM-UHFFFAOYSA-N,SXFJKUCNGXQRJM,C=C(Br)Cn1c(CCCC)nc2ccccc21,geom_drugs,True,batch4,-4.692447662353516,0.3518430590629577,1.701585292816162,3.167551755905152,2.397843360900879,0.8611326217651367,1.0,1.0,1.0,1.0,1.743307113647461,0.0,0.1508807092905044,4.080298900604248,0.4451767206192016,0.1831345409154892,1.0,0.0,0.0,12.0,29.0,2.0,0.0,0.0,0.1902597248554229,-4.692447662353516
SXIIWLMZXIGPJU-UHFFFAOYSA-N,SXIIWLMZXIGPJU,O=C(NC1=NCCS1)c1cccc(OC(F)F)c1,geom_drugs,True,batch4,-4.8037214279174805,0.3536766171455383,1.6654129028320312,2.868429660797119,2.036659240722656,0.7738208174705505,1.0,0.8932783007621765,0.7777777910232544,0.0,2.29936957359314,0.0,0.0032879789359867,5.045981407165527,0.5624038577079773,0.0077074314467608,1.0,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.1620827615261078,-4.8037214279174805
SXKDVGASDHWHBT-UHFFFAOYSA-N,SXKDVGASDHWHBT,Cc1cc(C)nc(NC(=O)c2ccc(C)o2)n1,geom_drugs,True,batch4,-4.60498046875,0.370662659406662,1.2435094118118286,2.4653899669647217,3.3223748207092285,0.7507957220077515,1.0,0.9151530861854552,0.9411764740943908,0.0,2.3547675609588623,0.0,0.0,1.4212459325790403,0.5781151652336121,0.0,1.0,0.0,0.0,5.0,14.0,5.0,1.0,0.1336666643619537,0.125006154179573,-4.60498046875
SXNZCNQISJFAEW-UHFFFAOYSA-N,SXNZCNQISJFAEW,O=S(=O)(c1ccccc1)c1cc(O)ccc1O,geom_drugs,True,batch4,-6.617868423461914,0.3733064234256744,0.5477282404899597,2.2402656078338623,3.1497933864593506,0.7351111173629761,1.0,1.0,1.0,1.0,1.824544668197632,0.0,0.0,3.184401512145996,0.3217297196388244,0.0,0.3186312019824981,1.0,0.306924045085907,6.0,19.0,4.0,2.0,0.2433333396911621,0.0883027911186218,-6.617868423461914
SYLXTSBATVKNCU-UHFFFAOYSA-N,SYLXTSBATVKNCU,CC1CCN(C(=S)NC(=O)c2ccccc2Br)CC1,geom_drugs,True,batch4,-5.177582263946533,0.2626053094863891,3.5403542518615723,4.282305240631104,2.401575326919556,0.9526881575584412,1.0,0.9014156460762024,0.6315789222717285,0.0,2.326601028442383,0.0,0.0,4.832973003387451,0.389136403799057,0.0,0.8172970414161682,0.0,0.0,7.0,20.0,3.0,1.0,0.0,0.1493595093488693,-5.177582263946533
SYPSJOXDTHZLDU-QLKAYGNNSA-N,SYPSJOXDTHZLDU,C/C=C(\C)CN1CCN(c2ccccc2F)CC1,geom_drugs,True,batch4,-6.888047218322754,0.3334757089614868,1.703535795211792,3.3083865642547607,2.602080821990967,0.8872831463813782,1.0,1.0,0.7777777910232544,0.0,2.34900450706482,0.0,0.1144938170909881,3.5381011962890625,0.5704569816589355,0.1178130358457565,1.0,0.0,0.0,7.0,25.0,2.0,2.0,0.0,0.1231796070933342,-6.888047218322754
SYPUBBORRYKBCW-UHFFFAOYSA-N,SYPUBBORRYKBCW,CN1CC(C(=O)c2ccccc2)C(c2ccccc2)C1,geom_drugs,True,batch4,-5.036748886108398,0.2571784555912018,3.9080729484558105,4.797475337982178,1.704509735107422,0.9345376491546632,0.927312195301056,0.8714034557342529,0.5,0.0,2.2319486141204834,0.0,0.019375029951334,6.05033016204834,0.3664877116680145,0.1476848721504211,0.9112260937690736,0.0,0.0,2.0,17.0,1.0,0.0,0.0,0.1576068699359893,-5.036748886108398
SZHWUKVNDWBVRN-UHFFFAOYSA-N,SZHWUKVNDWBVRN,CCC1CCCCN1C(=S)NCc1ccccc1,geom_drugs,True,batch4,-5.921618461608887,0.2671484649181366,2.3907482624053955,1.6221590042114258,2.5020875930786133,0.932473123073578,1.0,0.8973469734191895,0.6666666865348816,0.0,2.1718170642852783,0.0,0.0,2.082987070083618,0.6835232973098755,0.0,0.7730432152748108,1.0,0.4172550737857818,8.0,18.0,2.0,2.0,0.0,0.2078609615564346,-5.921618461608887
SZPPCLHIMBSQHU-UHFFFAOYSA-O,SZPPCLHIMBSQHU,C=CCN1C(=O)CN=C1[NH2+]c1cc(C)ccc1C,geom_drugs,True,batch4,-4.581987380981445,0.2980453073978424,0.8662208318710327,2.473379373550415,3.046630859375,0.8533333539962769,1.0,1.0,0.9444444179534912,0.0,2.2076187133789062,0.0,0.0,4.81226921081543,0.1539290994405746,0.0,0.8005271553993225,0.0,0.0,5.0,25.0,4.0,1.0,0.0,0.1102146431803703,-4.581987380981445
SZPQTSUDPDNCAK-UHFFFAOYSA-N,SZPQTSUDPDNCAK,Cc1csc(NC(=O)Nc2cccc(Cl)c2)n1,geom_drugs,True,batch4,-4.934404373168945,0.3372424840927124,2.8515703678131104,3.760796308517456,2.812865972518921,0.7767454981803894,0.9521296620368958,0.5722878575325012,0.6470588445663452,1.0,1.883276104927063,0.0,0.0207005590200424,3.528204202651977,0.0,0.0425311774015426,0.6078906655311584,0.0,0.0,1.0,11.0,4.0,1.0,0.0,0.1557975858449936,-4.934404373168945
SZPYQVPTWBALFF-UHFFFAOYSA-N,SZPYQVPTWBALFF,Cc1cc(C)nc(NC(=O)c2cccc(Cl)c2)n1,geom_drugs,True,batch4,-4.799197196960449,0.3235978484153747,0.714284360408783,2.3783912658691406,2.897779703140259,0.812100350856781,1.0,0.9151530861854552,0.8333333134651184,0.0,2.3173885345458984,0.0,0.0,2.469115972518921,0.0,0.0,0.7096794843673706,0.0,0.0,2.0,15.0,4.0,0.0,0.0,0.190018892288208,-4.799197196960449
SZRQFFYFLMVKTJ-UHFFFAOYSA-N,SZRQFFYFLMVKTJ,CCC(C(=O)Nc1ccon1)c1ccccc1,geom_drugs,True,batch4,-6.366452217102051,0.3422423005104065,1.290875792503357,1.4007126092910769,3.3545901775360107,0.7737634181976318,1.0,1.0,0.8235294222831726,1.0,2.068953275680542,0.0,0.0,1.6311957836151123,0.603108286857605,0.0,1.0,1.0,0.9137359857559204,8.0,24.0,2.0,2.0,0.0,0.3126235604286194,-6.366452217102051
SZXCWFGEORQKOE-UHFFFAOYSA-N,SZXCWFGEORQKOE,CN(C)c1ccnc(Nc2ccccc2)c1C#N,geom_drugs,True,batch4,-5.871774196624756,0.3429905772209167,1.9921258687973025,3.4260549545288086,2.404960870742798,0.8160573244094849,1.0,0.9410965442657472,0.8333333134651184,1.0,1.6565324068069458,0.0,0.0713602602481842,3.8555984497070312,0.1542111933231353,0.1589104235172271,0.4007323086261749,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.1449433714151382,-5.871774196624756
TULOCRNGTMNOCV-UHFFFAOYSA-N,TULOCRNGTMNOCV,COc1ccccc1-n1cnc(N)c1C(C)=O,geom_drugs,True,batch4,-7.073132038116455,0.3700597882270813,0.8720713257789612,1.103277564048767,2.931389331817627,0.7515411972999573,1.0,1.0,1.0,0.0,2.147047281265259,0.0,0.0,2.232852935791016,0.2084043323993683,0.0,0.7213911414146423,0.0,0.0,10.0,21.0,5.0,2.0,0.1689999997615814,0.1428161263465881,-7.073132038116455
TVAXXOORGPHUNK-UHFFFAOYSA-N,TVAXXOORGPHUNK,CCn1ccc(C(=O)Nc2cccc(Cl)c2)n1,geom_drugs,True,batch4,-5.247244834899902,0.3497598469257355,0.8804683089256287,2.311710834503174,3.0167956352233887,0.776917576789856,1.0,0.9929835200309752,0.8823529481887817,0.0,2.3903701305389404,0.0,0.0,1.7154115438461304,0.3195036947727203,0.0,1.0,0.0,0.0,3.0,17.0,4.0,0.0,0.0,0.1188855245709419,-5.247244834899902
TVOLVHLLDNWQTK-UHFFFAOYSA-N,TVOLVHLLDNWQTK,CN(C)NC(=O)c1csnc1-c1c(Cl)cccc1Cl,geom_drugs,True,batch4,-3.3700428009033203,0.2098587602376938,4.727566719055176,5.611776351928711,1.9696544408798216,0.8987240195274353,0.7293130159378052,0.5244695544242859,0.4210526347160339,0.0,2.1216187477111816,0.0,0.0,4.081687450408936,0.3105983436107635,0.0,0.2930817604064941,0.0,0.0,2.0,11.0,3.0,0.0,0.0,0.2581595480442047,-3.3700428009033203
TVPWJTHNUYRPAI-UHFFFAOYSA-N,TVPWJTHNUYRPAI,Cn1ccnc1SCC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch4,-5.567187309265137,0.3549080789089203,1.6118552684783936,1.2507493495941162,2.6151647567749023,0.8012043237686157,1.0,0.94516521692276,0.8235294222831726,0.0,2.211798429489136,0.0,0.0523638427257537,3.873620986938477,0.0,0.1173082143068313,0.5017496943473816,0.0,0.0,5.0,18.0,3.0,0.0,0.0,0.1488940566778183,-5.567187309265137
TVPWJTHNUYRPAI-UHFFFAOYSA-O,TVPWJTHNUYRPAI,C[n+]1cc[nH]c1SCC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch4,-6.125641822814941,0.3793394565582275,1.6385016441345217,1.2534159421920776,2.646404504776001,0.8036988973617554,1.0,1.0,0.8823529481887817,0.0,2.234419584274292,0.0,0.1106680929660797,2.705944776535034,0.6680650115013123,0.1176316514611244,1.0,0.0,0.0,3.0,20.0,3.0,0.0,0.0,0.2801203727722168,-6.125641822814941
TVSSQEDFFUGSOL-UHFFFAOYSA-N,TVSSQEDFFUGSOL,COC(=O)c1sc(=S)n(-c2ccccc2)c1N,geom_drugs,True,batch4,-4.174571514129639,0.2482984364032745,5.530792713165283,5.954606533050537,1.0018054246902466,0.7768028378486633,0.6337834596633911,0.5722878575325012,0.4117647111415863,1.0,2.096613883972168,0.0,6.101941835368052e-06,8.94947338104248,0.1242542043328285,0.0473757795989513,0.3121053576469421,0.0,0.0,1.0,10.0,1.0,0.0,0.0,0.1295780390501022,-4.174571514129639
TVWMJJGFKIMAJY-UHFFFAOYSA-O,TVWMJJGFKIMAJY,COc1ccccc1NC(=O)C[n+]1ccccc1,geom_drugs,True,batch4,-6.577199935913086,0.3221528530120849,2.0556633472442627,1.4037129878997805,2.18374252319336,0.8141935467720032,1.0,0.9711086750030518,0.7777777910232544,0.0,2.1251308917999268,0.0,0.0,2.2466189861297607,0.5480008125305176,0.0,0.4110671579837799,1.0,0.800968587398529,9.0,19.0,4.0,2.0,0.0,0.1880277246236801,-6.577199935913086
TVYBBQVMXWKPFN-UHFFFAOYSA-N,TVYBBQVMXWKPFN,O=C(NC1CC1)c1cc2cc3ccccc3nc2s1,geom_drugs,True,batch4,-6.057258605957031,0.301933228969574,0.9620117545127868,0.9302141666412354,2.5393199920654297,0.829677402973175,1.0,1.0,0.8421052694320679,1.0,1.8974957466125488,0.0,0.0,2.805049180984497,0.7455061078071594,0.0,0.3410440385341644,1.0,0.9998912811279296,5.0,16.0,3.0,1.0,0.0,0.1514292955398559,-6.057258605957031
TWBARENAQAIMLL-UHFFFAOYSA-N,TWBARENAQAIMLL,Cc1ccc(N2C(=O)CSC23C(=O)Nc2ccccc23)cc1,geom_drugs,True,batch4,-4.084025859832764,0.172460451722145,5.2969465255737305,6.1765971183776855,1.9947803020477293,0.955498218536377,0.6816017627716064,0.6201061010360718,0.3636363744735718,1.0,2.003767967224121,0.0,0.0,5.308073043823242,0.4065861999988556,0.0,0.8183972835540771,0.0,0.0,1.0,11.0,1.0,1.0,0.0,0.216578334569931,-4.084025859832764
TWUDJESNPPLFEB-UHFFFAOYSA-N,TWUDJESNPPLFEB,Fc1ccc(CNCc2cccc(Br)c2)cc1,geom_drugs,True,batch4,-5.556631088256836,0.372801274061203,2.577396869659424,3.2400918006896973,1.7290195226669312,0.8130179047584534,0.9835699796676636,0.8701874017715454,0.6470588445663452,0.0,2.165534257888794,0.0,0.1198802664875984,4.182404518127441,0.3384267687797546,0.1525928378105163,1.0,0.0,0.0,6.0,16.0,1.0,1.0,0.0,0.1187351793050766,-5.556631088256836
TWYNWMMHDUDLKS-UHFFFAOYSA-N,TWYNWMMHDUDLKS,Nc1nc2ccccc2n1CCN1CCCC1,geom_drugs,True,batch4,-6.984879970550537,0.3299513459205627,2.2640769481658936,3.349076747894287,2.204259157180786,0.7982222437858582,1.0,0.9711086750030518,0.8235294222831726,1.0,1.8401530981063845,0.0,0.0142780598253011,5.705992221832275,0.2746065557003021,0.1372590810060501,0.449710488319397,0.0,0.0,8.0,19.0,4.0,2.0,0.0,0.1275634616613388,-6.984879970550537
TXAQZLQLRLERHS-UHFFFAOYSA-N,TXAQZLQLRLERHS,CN1CCN(C(=S)NC(=O)c2ccccc2Br)CC1,geom_drugs,True,batch4,-5.612056732177734,0.2788382470607757,0.7200590968132019,1.8859626054763796,3.4077348709106445,0.938437283039093,1.0,1.0,0.8947368264198303,0.0,2.2318806648254395,0.0,0.029219526797533,5.677635192871094,0.3557549118995666,0.1355724185705185,0.7429102063179016,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1636574119329452,-5.612056732177734
TXCDPUXCOCLPFI-UHFFFAOYSA-N,TXCDPUXCOCLPFI,Cc1csc(NC(=O)Cc2ccc(Br)cc2)n1,geom_drugs,True,batch4,-5.321212291717529,0.3132402300834656,1.41482675075531,2.749983787536621,2.6988704204559326,0.8126164674758911,1.0,0.9224947094917296,0.7647058963775635,1.0,2.084782361984253,0.0,0.0,3.4089221954345703,0.3853339552879333,0.0,0.8294053673744202,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.2501591742038727,-5.321212291717529
TXDUTHBFYKGSAH-SFHVURJKSA-N,TXDUTHBFYKGSAH,CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21,geom_drugs,True,batch4,-5.871761798858643,0.2483803182840347,4.560754776000977,5.571760177612305,2.462284564971924,0.9778351187705994,1.0,0.9929835200309752,0.52173912525177,1.0,2.020498275756836,0.0,0.0,7.39309024810791,0.0830754712224006,0.0,0.3478942513465881,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1465226113796234,-5.871761798858643
TXHCVDNWWWKMRH-UHFFFAOYSA-N,TXHCVDNWWWKMRH,N#Cc1c(Cl)nsc1NC(=O)c1ccccc1,geom_drugs,True,batch4,-5.017314910888672,0.3446743786334991,3.584340333938598,3.6547346115112314,1.2749230861663818,0.740616500377655,0.8631591796875,0.7198113203048706,0.5882353186607361,0.0,2.224016189575196,0.0,0.0,3.618141651153565,0.3771468997001648,0.0,0.8031169772148132,0.0,0.0,5.0,13.0,2.0,1.0,0.0481666661798954,0.1878034323453903,-5.017314910888672
TXPFBEQINUTJBX-UHFFFAOYSA-N,TXPFBEQINUTJBX,CSC1=NCCN1C(=O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch4,-6.4449334144592285,0.3056632578372955,1.187379240989685,1.1613125801086426,2.793781042098999,0.9290035963058472,1.0,1.0,0.8947368264198303,0.0,2.1596505641937256,0.0,0.0835944712162017,3.0846352577209477,0.6661852598190308,0.0838730707764625,0.2169857174158096,0.0,0.0,8.0,31.0,3.0,0.0,0.0,0.2716633975505829,-6.4449334144592285
TXQDHEIXMMNOAS-UHFFFAOYSA-N,TXQDHEIXMMNOAS,Cc1c(C(=O)NC2=NCCS2)oc2ccccc12,geom_drugs,True,batch4,-5.694450855255127,0.3482915759086609,0.4818199276924133,1.3339406251907349,2.9658608436584477,0.7946953177452087,1.0,0.9410965442657472,0.8888888955116272,1.0,2.0360822677612305,0.0,0.0492291897535324,3.0907106399536133,0.0,0.0987528190016746,1.0,0.0,0.0,3.0,16.0,4.0,1.0,0.0,0.1510790586471557,-5.694450855255127
TXUWMXQFNYDOEZ-UHFFFAOYSA-N,TXUWMXQFNYDOEZ,CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,geom_drugs,True,batch4,-7.11679744720459,0.305963784456253,0.1520294547080993,1.8119113445281985,3.382159948348999,0.8087168335914612,1.0,1.0,1.0,2.0,1.8092845678329468,0.0,0.0,3.00788688659668,0.0,0.0,0.5180246829986572,1.0,0.2441199272871017,7.0,23.0,4.0,2.0,0.0,0.2116719633340835,-7.11679744720459
TXVROFOGTPGVGW-UHFFFAOYSA-N,TXVROFOGTPGVGW,Cc1ccsc1C1CC(=O)NC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch4,-6.037341594696045,0.2527247667312622,3.4136962890625,2.783467531204224,2.089745283126831,0.9520860314369202,1.0,1.0,0.6000000238418579,1.0,1.7260427474975586,0.0,0.0,4.06768798828125,0.7618200182914734,0.0,0.640228807926178,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.1579021364450454,-6.037341594696045
TYGMJKKENBLZGE-UHFFFAOYSA-N,TYGMJKKENBLZGE,O=C1CCC([N+](=O)[O-])C(c2ccccc2Cl)N1,geom_drugs,True,batch4,-6.539477348327637,0.3645246028900146,1.829935908317566,1.4600576162338257,2.34334659576416,0.7583942413330078,1.0,1.0,0.9411764740943908,0.0,2.149913787841797,0.0,0.0,2.805445671081543,0.3581863343715668,0.0,0.8092105388641357,0.0,0.0,7.0,19.0,4.0,1.0,0.1632000058889389,0.1502254903316497,-6.539477348327637
TYGQZLJJCCUFER-UHFFFAOYSA-N,TYGQZLJJCCUFER,CCc1cc(=O)[nH]c(SCCC(F)=C(F)F)n1,geom_drugs,True,batch4,-5.929458618164063,0.3732633292675018,2.135429620742798,3.499931573867798,2.28393030166626,0.7613189816474915,1.0,0.9715290665626526,0.8823529481887817,1.0,1.622969388961792,0.0,0.0468753948807716,3.1403818130493164,0.5025331974029541,0.0469170659780502,0.5582244992256165,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.2139453291893005,-5.929458618164063
TYPDGJPMEGEBPR-UHFFFAOYSA-N,TYPDGJPMEGEBPR,O=C(Nc1ccc2c(c1)CCC2)c1c(F)cccc1Cl,geom_drugs,True,batch4,-5.59536600112915,0.2736583650112152,3.4519526958465576,4.296854019165039,2.783008813858032,0.8831828236579895,1.0,0.9711086750030518,0.6000000238418579,1.0,1.8911746740341189,0.0,0.0,5.207498073577881,0.240294724702835,0.0,0.6607440710067749,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1603043377399444,-5.59536600112915
TYRBZUUHADCCGQ-UHFFFAOYSA-O,TYRBZUUHADCCGQ,CC(=O)OC1(c2ccccc2)CC[NH+](C)C2CCCCC21,geom_drugs,True,batch4,-4.32511043548584,0.2045007795095443,4.763956069946289,3.798947095870972,1.612126350402832,1.028186321258545,0.7838104963302612,0.6719930768013,0.4285714328289032,0.0,2.127097845077514,0.0,0.0114385494962334,5.971774578094482,0.5630831122398376,0.0780752152204513,0.3116025626659393,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.2123996764421463,-4.32511043548584
TYUHVGOUDDESRF-UHFFFAOYSA-N,TYUHVGOUDDESRF,Nc1nc(C2CC(=O)OC23CCCCC3)cs1,geom_drugs,True,batch4,-4.825977325439453,0.3391695618629455,3.7660748958587646,4.752434730529785,2.1220543384552,0.7980788350105286,1.0,0.7457547783851624,0.6470588445663452,0.0,2.163498878479004,0.0,0.0123062236234545,5.439809322357178,0.4139304161071777,0.0431331321597099,0.5736620426177979,0.0,0.0,3.0,14.0,2.0,1.0,0.0434166677296161,0.1389905512332916,-4.825977325439453
TYUPMNVLWWXABQ-UHFFFAOYSA-N,TYUPMNVLWWXABQ,CC1C(=O)Nc2ccccc2N1C(=O)c1ccc(F)cc1,geom_drugs,True,batch4,-3.599140167236328,0.2071751654148101,4.613921165466309,5.147991180419922,1.2813565731048584,0.8847598433494568,0.6967204213142395,0.6967204213142395,0.380952388048172,0.0,2.4788718223571777,0.0,0.0,5.419571876525879,0.1342236250638961,0.0,0.5450172424316406,0.0,0.0,3.0,13.0,0.0,0.0,0.0,0.1680404543876648,-3.599140167236328
TYZQOTDNVBPGAW-UHFFFAOYSA-N,TYZQOTDNVBPGAW,COc1ccc2nc(NC(=O)C3CC3)sc2c1,geom_drugs,True,batch4,-5.542415142059326,0.3489938974380493,0.6054651141166687,2.1746068000793457,3.195919275283813,0.7652760148048401,1.0,0.8892095685005188,0.9411764740943908,1.0,2.071009635925293,0.0,0.0,3.842702627182007,0.3928450644016266,0.0,0.3400019407272339,0.0,0.0,3.0,14.0,4.0,2.0,0.0,0.174929067492485,-5.542415142059326
TYZWEONFZGQVSK-UHFFFAOYSA-N,TYZWEONFZGQVSK,CC(=O)NC1=NN(C(C)=O)C(c2ccccc2)S1,geom_drugs,True,batch4,-4.954535007476807,0.2721801698207855,4.010030269622803,3.5295302867889404,1.9656122922897337,0.8219641447067261,0.8210479021072388,0.6719930768013,0.5,0.0,2.147986888885498,0.0,0.0,4.733054161071777,0.6111144423484802,0.0,0.2956947684288025,0.0,0.0,8.0,13.0,1.0,1.0,0.0059000002220273,0.2916359007358551,-4.954535007476807
TZBYPYVUQVLWKJ-UHFFFAOYSA-N,TZBYPYVUQVLWKJ,O=C(O)c1cc2n(n1)C(C(F)(F)F)CC(C1CC1)N2,geom_drugs,True,batch4,-4.470139026641846,0.2649112045764923,4.182355880737305,3.1916253566741943,1.3520039319992063,0.7850896120071411,0.7170000076293945,0.39475217461586,0.5263158082962036,1.0,1.8269577026367188,0.0,0.0049971463158726,4.849092483520508,0.7998760342597961,0.0098625374957919,0.7933691740036011,0.0,0.0,1.0,6.0,5.0,3.0,0.1191666647791862,0.1598110198974609,-4.470139026641846
TZGVEZVVEPPNJH-UHFFFAOYSA-N,TZGVEZVVEPPNJH,CSc1ccccc1C(=O)Nc1cc(C)ccc1C,geom_drugs,True,batch4,-5.364692211151123,0.2622243463993072,4.05501127243042,4.003590106964111,0.6798070669174194,0.9144372940063475,1.0,0.8973469734191895,0.5789473652839661,1.0,1.8318238258361816,0.0,0.0,4.614136695861816,0.4001757502555847,0.0,0.1800748854875564,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1841790378093719,-5.364692211151123
TZLZHSRKZOLBGF-UHFFFAOYSA-N,TZLZHSRKZOLBGF,COc1ccc2[nH]c3c(=O)n4c(nc3c2c1)SCC4,geom_drugs,True,batch4,-7.386889934539795,0.3232942819595337,2.3037891387939453,1.8955761194229128,2.3067843914031982,0.7985376119613647,1.0,0.86733478307724,0.7894737124443054,1.0,1.8282769918441768,0.0,0.0,2.111057996749878,0.2365528047084808,0.0,0.7916386723518372,0.0,0.0,4.0,15.0,4.0,1.0,0.0,0.156667873263359,-7.386889934539795
TZVNNUHRZXQCHM-UHFFFAOYSA-N,TZVNNUHRZXQCHM,Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12,geom_drugs,True,batch4,-5.43071174621582,0.35846608877182,3.644005060195923,4.347733974456787,1.571369171142578,0.765935480594635,1.0,0.8413913249969482,0.6842105388641357,0.0,2.342871189117432,0.0,0.0,8.524699211120605,0.2840520739555359,0.0,0.6756383776664734,1.0,0.6503559350967407,3.0,14.0,3.0,3.0,0.3089999854564667,0.1427295506000518,-5.43071174621582
UADIKEUOAMACNA-UHFFFAOYSA-N,UADIKEUOAMACNA,Cc1cc2c(N3CCCC3)nc(N3CCCC3)nc2n1C,geom_drugs,True,batch4,-3.9930458068847656,0.2751457095146179,4.613819599151611,4.546577453613281,0.7921462655067444,0.9838566184043884,1.0,0.8235852122306824,0.523809552192688,0.0,2.189903974533081,0.0,0.0390609838068485,4.129903316497803,0.3034044802188873,0.0484874062240123,1.0,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.1702583879232406,-3.9930458068847656
UAQYVUIYQCEOOI-UHFFFAOYSA-N,UAQYVUIYQCEOOI,Cc1onc(-c2ccccc2)c1C(=O)NC(C)C,geom_drugs,True,batch4,-3.807408332824707,0.3074133694171905,3.971331834793091,3.962728977203369,0.8189953565597534,0.8307957053184509,0.9847391843795776,0.86733478307724,0.6666666865348816,0.0,2.137319803237915,0.0,0.0,4.855338096618652,0.4503843784332275,0.0,0.8721933364868164,0.0,0.0,5.0,15.0,2.0,2.0,0.0,0.1274596452713012,-3.807408332824707
UAUHEPXILIZYCU-CQSZUQOFSA-N,UAUHEPXILIZYCU,CCC[N+]12C3C[C@H](C4C(O)[C@]5(C[C@@H]41)c1ccccc1N(C)[C@@H]35)[C@H](CC)[C@H]2O,geom_drugs,True,batch4,-5.066140174865723,0.2400052994489669,4.514198303222656,3.64259672164917,0.8614643216133118,1.2886021137237549,1.0,1.0,0.4814814925193786,1.0,1.7086936235427856,0.0,0.0,7.163222312927246,0.4019778072834015,0.0,0.3435255587100982,0.0,0.0,13.0,23.0,1.0,2.0,0.0,0.1796324402093887,-5.066140174865723
UAYFNQHKNNPZPP-UHFFFAOYSA-N,UAYFNQHKNNPZPP,O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCCC3O,geom_drugs,True,batch4,-6.718976020812988,0.3836482167243957,2.955431699752808,3.915245532989502,2.0896029472351074,0.722035825252533,1.0,0.94516521692276,0.7058823704719543,1.0,2.0657825469970703,0.0,0.0,5.808482646942139,0.2479618489742279,0.0,0.7628363966941833,1.0,0.6384679079055786,7.0,18.0,2.0,2.0,0.1277333348989486,0.136947751045227,-6.718976020812988
UBCFKUVIBIYVSU-UHFFFAOYSA-N,UBCFKUVIBIYVSU,CNC(=S)NNC(=O)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-4.934483528137207,0.3470687866210937,2.8724982738494877,3.6144683361053462,1.641430139541626,0.7808458805084229,1.0,0.6460495591163635,0.6666666865348816,0.0,2.181162118911743,0.0,0.0008364771492779,6.41672420501709,0.3496833443641662,0.011114745400846,0.6149173974990845,0.0,0.0,1.0,12.0,4.0,1.0,0.0,0.1967568397521972,-4.934483528137207
UBEZRWGCKZUPEH-UHFFFAOYSA-N,UBEZRWGCKZUPEH,CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1Cl)C2=O,geom_drugs,True,batch4,-6.251962184906006,0.2785165011882782,2.913083791732788,3.854940176010132,1.9196665287017824,0.9912257790565492,1.0,1.0,0.6666666865348816,0.0,2.103335380554199,0.0,0.0485563948750495,4.560067653656006,0.2465282529592514,0.1542106121778488,1.0,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1773304939270019,-6.251962184906006
UBXZPCDOLKKVLX-UHFFFAOYSA-N,UBXZPCDOLKKVLX,Cc1nnsc1C(=O)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-5.891241073608398,0.3531035780906677,1.1246188879013062,1.3314436674118042,3.008634567260742,0.7726738452911377,1.0,1.0,0.8823529481887817,0.0,2.3702597618103027,0.0,0.0,1.895843744277954,0.5774450302124023,0.0,0.3810187876224518,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1778150200843811,-5.891241073608398
UCCQWIGHCGRERR-UHFFFAOYSA-N,UCCQWIGHCGRERR,CC(C)NC(=S)N1CCn2c(nc3ccccc32)C1,geom_drugs,True,batch4,-5.397740364074707,0.2787117660045624,3.321857690811157,4.576831817626953,2.58512282371521,0.9018207788467408,1.0,0.9014156460762024,0.6315789222717285,0.0,2.192799091339112,0.0,0.005101905670017,6.630462169647217,0.0905052870512008,0.1934036165475845,0.3056718111038208,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.0761786252260208,-5.397740364074707
UCFRKNNIFNAUOS-UHFFFAOYSA-N,UCFRKNNIFNAUOS,Cc1ccc(Cl)cc1NC(C#N)c1ccccc1,geom_drugs,True,batch4,-4.768560886383057,0.2713484466075897,4.017527103424072,4.640021800994873,1.3785749673843384,0.8416917324066162,0.9069556593894958,0.8454599976539612,0.5555555820465088,1.0,2.0223662853240967,0.0,0.0,3.2472612857818604,0.7136292457580566,0.0,1.0,0.0,0.0,6.0,16.0,1.0,1.0,0.0,0.1355274319648742,-4.768560886383057
UCPHWVCWCWZMDK-BTLTWMERSA-N,UCPHWVCWCWZMDK,C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CCCCCC4)[C@H]3C=C12,geom_drugs,True,batch4,-4.804037570953369,0.281480461359024,4.0375752449035645,4.55162525177002,1.7375705242156982,1.2102079391479492,1.0,1.0,0.5,0.0,2.2711939811706543,0.0,0.0698432922363281,3.697113275527954,0.4284933507442474,0.074294313788414,1.0,0.0,0.0,10.0,28.0,1.0,1.0,0.0,0.141642078757286,-4.804037570953369
UCPXKWGDWDEOKN-UHFFFAOYSA-N,UCPXKWGDWDEOKN,O=C(NC1CCSc2ccccc21)c1c(F)cccc1Cl,geom_drugs,True,batch4,-6.064240455627441,0.2629664242267608,2.378872871398926,3.8129184246063232,2.366245746612549,0.9508817195892334,1.0,1.0,0.7142857313156128,0.0,2.1737635135650635,0.0,0.0,2.9077515602111816,0.6329345703125,0.0,0.6936174035072327,0.0,0.0,8.0,19.0,2.0,1.0,0.0,0.1693355143070221,-6.064240455627441
UCQAMKMTOLXIEF-UHFFFAOYSA-N,UCQAMKMTOLXIEF,O=C(Nc1ccccn1)c1csc2c1CCCC2,geom_drugs,True,batch4,-5.027774333953857,0.2929664254188537,3.696250915527344,4.3543195724487305,1.460093379020691,0.8198996186256409,0.8987113237380981,0.6938678622245789,0.6111111044883728,0.0,2.123675346374512,0.0,0.0,4.178245544433594,0.3013110756874084,0.0,0.4390050768852234,0.0,0.0,4.0,12.0,3.0,0.0,0.0,0.1709693372249603,-5.027774333953857
UCUJAASOYNDRIJ-UHFFFAOYSA-N,UCUJAASOYNDRIJ,Cc1occc1C(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch4,-5.701041221618652,0.3188793361186981,2.3592159748077397,3.78733229637146,2.7521302700042725,0.8046165108680725,1.0,0.9711086750030518,0.6666666865348816,1.0,1.9877692461013796,0.0,0.0,4.714951515197754,0.2427242547273636,0.0,0.5510858297348022,0.0,0.0,5.0,19.0,2.0,0.0,0.0,0.1433917880058288,-5.701041221618652
UDBCRVGFTYBTQA-UHFFFAOYSA-N,UDBCRVGFTYBTQA,O=C(NC1CCSc2ccccc21)c1ccccc1Cl,geom_drugs,True,batch4,-5.669919967651367,0.2681063413619995,3.2491700649261475,3.891213893890381,1.5827478170394895,0.9287741780281068,1.0,0.9070757627487184,0.6000000238418579,0.0,2.188951253890991,0.0,0.0,3.5828857421875,0.3548900187015533,0.0,0.8458670377731323,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.2074623554944992,-5.669919967651367
UDDFRVZYRABJNZ-UHFFFAOYSA-N,UDDFRVZYRABJNZ,O=C(C1CC1)N1CCN=C1SCc1ccccc1,geom_drugs,True,batch4,-4.684332847595215,0.3148975074291229,3.305894374847412,3.893364191055298,1.494634985923767,0.859899640083313,1.0,0.7716982960700989,0.6111111044883728,0.0,2.1193995475769043,0.0,0.0451530739665031,4.728744029998779,0.3970316052436828,0.0809897929430008,0.7492853403091431,0.0,0.0,7.0,15.0,2.0,0.0,0.0,0.148228645324707,-4.684332847595215
UDDLTEKCJNXFSW-UHFFFAOYSA-N,UDDLTEKCJNXFSW,Cc1nnsc1C(=O)Nc1cccc(Cl)c1C,geom_drugs,True,batch4,-5.518324851989746,0.3319964110851288,3.3004510402679443,4.245978832244873,2.529344081878662,0.7793835401535034,0.9766618609428406,0.8333140015602112,0.6470588445663452,1.0,1.8194584846496584,0.0,0.0,4.739548206329346,0.2793495953083038,0.0,0.4695286154747009,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.200952336192131,-5.518324851989746
UDGQMIHTSIKBHL-UHFFFAOYSA-N,UDGQMIHTSIKBHL,Cc1ccc(NC(=O)CCn2cccc2)cc1Cl,geom_drugs,True,batch4,-5.641782760620117,0.2822262942790985,3.2447733879089355,3.372860908508301,1.4646575450897217,0.8533046841621399,0.9766618609428406,0.8333140015602112,0.6111111044883728,1.0,1.9739691019058228,0.0,0.0,4.894715309143066,0.2161314487457275,0.0,0.8184935450553894,0.0,0.0,5.0,15.0,2.0,2.0,0.0,0.1426700502634048,-5.641782760620117
UDPSJSXSZKJVPM-UHFFFAOYSA-N,UDPSJSXSZKJVPM,Clc1ccc(CSc2cn3c(n2)CCC3)cc1,geom_drugs,True,batch4,-6.190690517425537,0.4115268886089325,0.2211562097072601,1.8869609832763672,3.397631883621216,0.8121576905250549,1.0,0.9670400023460388,0.8235294222831726,0.0,2.31888198852539,0.0,0.1954862475395202,3.236056327819824,0.5547876358032227,0.1955497860908508,1.0,0.0,0.0,3.0,17.0,2.0,0.0,0.0,0.154301106929779,-6.190690517425537
UDQGEPCHVCVEEX-UHFFFAOYSA-N,UDQGEPCHVCVEEX,CCCN1CN(Cc2ccccc2)CNC1=S,geom_drugs,True,batch4,-5.81003475189209,0.2864193916320801,2.6429593563079834,3.781179189682007,2.3862791061401367,0.8563727736473083,1.0,1.0,0.7647058963775635,1.0,1.9299463033676147,0.0,0.0,4.72693395614624,0.4512981474399566,0.0,0.4939282238483429,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.1499061733484268,-5.81003475189209
UDXAJSLZFDGQKY-OMCISZLKSA-N,UDXAJSLZFDGQKY,Clc1cnc(N/N=C/c2ccncc2)c(Cl)c1,geom_drugs,True,batch4,-5.521201133728027,0.3592464625835418,1.3779306411743164,2.992514371871948,2.359129905700684,0.7649605870246887,1.0,0.9427480697631836,0.8235294222831726,0.0,2.2964346408843994,0.0,0.0,3.803632974624634,0.0,0.0,0.4198864996433258,0.0,0.0,5.0,15.0,3.0,0.0,0.0,0.1245279014110565,-5.521201133728027
UDXIXURLORNTCF-UHFFFAOYSA-N,UDXIXURLORNTCF,CC(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1,geom_drugs,True,batch4,-6.61910343170166,0.2884497046470642,0.8267194628715515,1.2855286598205566,3.226719617843628,0.8525878190994263,1.0,1.0,0.8333333134651184,1.0,1.8623112440109253,0.0,0.0,4.870375633239746,0.5356018543243408,0.0,0.1294422447681427,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.3765826821327209,-6.61910343170166
UEDJRPIVEPAUPP-UHFFFAOYSA-N,UEDJRPIVEPAUPP,Oc1ccc2cc(Br)ccc2c1CN1CCCC1,geom_drugs,True,batch4,-4.9451904296875,0.300557941198349,4.288110733032227,3.8428590297698975,2.3433468341827397,0.8585519790649414,0.9928765296936036,0.8495286703109741,0.5555555820465088,1.0,1.6727732419967651,0.0,0.037916924804449,1.0238251686096191,0.8206424117088318,0.1238822788000106,1.0,1.0,0.2430746108293533,9.0,18.0,2.0,2.0,0.0,0.1594052016735077,-4.9451904296875
UEYTYIYKJZVJIE-UHFFFAOYSA-N,UEYTYIYKJZVJIE,O=C(NN1CCCCC1)c1cccc2ccccc12,geom_drugs,True,batch4,-4.702470779418945,0.2712909579277038,3.6914138793945312,4.697231769561768,1.8884811401367188,0.877476692199707,0.9806104302406312,0.7757669687271118,0.5263158082962036,1.0,2.0636823177337646,0.0,0.0,4.212393283843994,0.2515811324119568,0.0,0.3029113709926605,0.0,0.0,6.0,17.0,3.0,0.0,0.0,0.1540776491165161,-4.702470779418945
UFCDNJNUFSDLNA-UHFFFAOYSA-N,UFCDNJNUFSDLNA,O=C(NCc1ccco1)Nc1ccccc1Cl,geom_drugs,True,batch4,-5.849978446960449,0.3800850510597229,1.7036486864089966,3.126812696456909,2.5835962295532227,0.7619785070419312,1.0,0.9070757627487184,0.8235294222831726,0.0,2.182349681854248,0.0,0.0409908108413219,3.5822620391845703,0.317103236913681,0.0425159335136413,0.6918896436691284,0.0,0.0,4.0,16.0,4.0,3.0,0.0,0.1736548990011215,-5.849978446960449
UGBCOCYTKGKWNQ-UHFFFAOYSA-N,UGBCOCYTKGKWNQ,CC1(C)CCN(Cc2ccccc2)C1CC#N,geom_drugs,True,batch4,-4.672847747802734,0.3242033421993255,2.629384994506836,3.8004631996154794,2.484528064727783,0.852817177772522,1.0,1.0,0.7058823704719543,0.0,2.4046831130981445,0.0,0.0575073696672916,4.052935600280762,0.0,0.1379560381174087,0.4109499752521515,0.0,0.0,3.0,22.0,1.0,1.0,0.0,0.1235379725694656,-4.672847747802734
UGBQEMSWVDTYMP-UHFFFAOYSA-N,UGBQEMSWVDTYMP,CCn1ncc(Cl)c1C(=O)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch4,-4.762335777282715,0.2531958818435669,3.195243120193481,4.571320533752441,2.4833028316497803,0.8799713253974915,0.9126288890838624,0.7692810893058777,0.5789473652839661,1.0,1.7905091047286987,0.0,0.0,4.674294471740723,0.2222923338413238,0.0,0.4551396071910858,0.0,0.0,4.0,12.0,2.0,0.0,0.0,0.1117353737354278,-4.762335777282715
UGKQVLQBJHXWNZ-UHFFFAOYSA-N,UGKQVLQBJHXWNZ,CC(=O)CC(=O)NC1C2CC3CC(C2)CC1C3,geom_drugs,True,batch4,-5.565481185913086,0.3123873770236969,2.880448579788208,1.9927573204040527,1.6131199598312378,0.8289605975151062,1.0,0.9232904314994812,0.7058823704719543,0.0,2.328819513320923,0.0,0.0,1.6658743619918823,0.5269073247909546,0.0,0.779641330242157,0.0,0.0,10.0,19.0,3.0,1.0,0.0,0.151154339313507,-5.565481185913086
UGNIRDOXYBDUME-UHFFFAOYSA-O,UGNIRDOXYBDUME,OC1(C[NH+]2CCOCC2)C2CC3CC(C2)CC1C3,geom_drugs,True,batch4,-7.558609962463379,0.3036999106407165,1.657618761062622,1.1281720399856567,2.451693296432495,0.9014480113983154,1.0,1.0,0.8333333134651184,0.0,2.166867733001709,0.0,0.0603370368480682,1.9494153261184688,0.91841858625412,0.0892049595713615,1.0,0.0,0.0,15.0,32.0,2.0,3.0,0.0,0.141175627708435,-7.558609962463379
UGNKWWUAQYFVEI-UHFFFAOYSA-O,UGNKWWUAQYFVEI,CC(O)(C#CC[NH+]1CCOCC1)c1ccccc1,geom_drugs,True,batch4,-5.379502296447754,0.2743312418460846,2.9222042560577397,3.958382606506348,2.051843643188477,0.8816057443618774,1.0,0.949233889579773,0.6111111044883728,1.0,1.754405498504639,0.0,0.0,6.087209224700928,0.0,0.0,0.3862424790859222,0.0,0.0,10.0,20.0,2.0,1.0,0.0,0.160968542098999,-5.379502296447754
UGQOIACTGXEIRT-UHFFFAOYSA-N,UGQOIACTGXEIRT,CCc1c(C)nc(N)c(C#N)c1-c1ccccc1,geom_drugs,True,batch4,-3.954846858978272,0.2672445774078369,4.787347793579102,4.598511695861816,0.4091297090053558,0.8288458585739136,0.8591373562812805,0.7976417541503906,0.5,1.0,2.0213963985443115,0.0,0.0,6.664175510406494,0.3582684695720672,0.0,0.553508460521698,0.0,0.0,3.0,16.0,1.0,1.0,0.0149999996647238,0.2698779702186584,-3.954846858978272
UGWNDQLDLHSIBY-UHFFFAOYSA-N,UGWNDQLDLHSIBY,CNc1c([N+](=O)[O-])cnn1-c1ccccc1F,geom_drugs,True,batch4,-6.949419021606445,0.4206685423851013,0.9654324650764464,2.534355401992798,2.9712107181549072,0.6987527012825012,1.0,0.995836079120636,0.9411764740943908,0.0,2.215376615524292,0.0,0.021414129063487,4.155727386474609,0.2677430808544159,0.0538149774074554,0.8147791624069214,0.0,0.0,8.0,19.0,5.0,1.0,0.1804166734218597,0.1675707846879959,-6.949419021606445
UHCFNYOWAPDOSN-UHFFFAOYSA-N,UHCFNYOWAPDOSN,Cc1ccc(C2CCN(C(=S)Nc3cccc(C)c3)C2)cc1,geom_drugs,True,batch4,-5.437180995941162,0.241458773612976,4.277918338775635,4.6965203285217285,2.110927104949951,1.0705662965774536,1.0,1.0,0.5454545617103577,1.0,1.978725910186768,0.0,0.0,6.048734664916992,0.275936484336853,0.0,0.6792826056480408,0.0,0.0,3.0,24.0,1.0,1.0,0.0,0.1276663839817047,-5.437180995941162
UHIBBCNVIXWEDZ-UHFFFAOYSA-N,UHIBBCNVIXWEDZ,CN1CCN(C(=S)Nc2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch4,-5.575100421905518,0.2864329516887665,1.9167492389678955,2.00488018989563,3.219556331634521,0.9146379828453064,1.0,1.0,0.699999988079071,0.0,2.328491687774658,0.0,0.0317130871117115,3.0670886039733887,0.0023818535264581,0.0637069046497345,0.0411507003009319,0.0,0.0,7.0,20.0,3.0,3.0,0.0,0.1606248766183853,-5.575100421905518
UHKBQVSZRYZCSE-VOTSOKGWSA-N,UHKBQVSZRYZCSE,Cc1ccc(/C=C/C(=O)NC2=NCCS2)cc1,geom_drugs,True,batch4,-5.671515464782715,0.2947656512260437,3.777817249298096,4.411088466644287,2.8288612365722656,0.8024659752845764,0.8973469734191895,0.8973469734191895,0.529411792755127,1.0,1.827921152114868,0.0,0.0,5.629096984863281,0.2616568803787231,0.0,0.3461241722106933,0.0,0.0,5.0,18.0,0.0,1.0,0.0,0.0849579870700836,-5.671515464782715
UIAKCYNWQKSPKN-UHFFFAOYSA-N,UIAKCYNWQKSPKN,FC(F)(F)c1ccc(NCc2nnsc2Cl)cc1,geom_drugs,True,batch4,-5.2005228996276855,0.356634259223938,0.2137235403060913,1.8843424320220947,3.2162911891937256,0.7746523022651672,1.0,1.0,1.0,0.0,2.331875324249268,0.0,0.0113181937485933,3.0078444480896,0.7154495716094971,0.0114231556653976,0.6277799606323242,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.2183510363101959,-5.2005228996276855
UIHHDMDYUYLVLQ-UHFFFAOYSA-N,UIHHDMDYUYLVLQ,CCC1C(=O)N(c2nc(C)cc(C)n2)N=C1C,geom_drugs,True,batch4,-4.784534454345703,0.3291295766830444,3.102059364318848,2.483683586120605,1.7959650754928589,0.7907096743583679,1.0,0.7238799929618835,0.7058823704719543,1.0,1.8133447170257568,0.0,0.0,3.186292886734009,0.6289448142051697,0.0,0.5624322295188904,0.0,0.0,5.0,15.0,5.0,1.0,0.0,0.1968145370483398,-4.784534454345703
UISSSHKLLFDNOA-UHFFFAOYSA-N,UISSSHKLLFDNOA,c1ccc2c(c1)[nH]c1c(N3CCOCC3)ncnc12,geom_drugs,True,batch4,-5.974499225616455,0.3100550472736358,3.551676034927368,2.909670829772949,1.2795666456222534,0.809319019317627,0.9780600070953368,0.7676295638084412,0.6315789222717285,1.0,2.050722360610962,0.0,0.0,3.230310201644897,0.506886899471283,0.0,0.3042611181735992,0.0,0.0,2.0,13.0,3.0,2.0,0.0,0.1234130561351776,-5.974499225616455
UJADFMZHGNZIGS-UHFFFAOYSA-N,UJADFMZHGNZIGS,O=C(NC(=S)N1CCc2ccccc21)c1ccccc1Cl,geom_drugs,True,batch4,-4.667845726013184,0.2318388074636459,3.998528480529785,5.219325542449951,2.10090446472168,0.952716827392578,0.8769566416740417,0.7336087822914124,0.4761904776096344,0.0,2.273332595825196,0.0,0.0,3.934492826461792,0.0,0.0,0.3741464018821716,0.0,0.0,4.0,13.0,2.0,0.0,0.0,0.1182645708322525,-4.667845726013184
UJHYBEJAFQDNLM-UHFFFAOYSA-N,UJHYBEJAFQDNLM,O=c1c(Cc2c(F)cccc2Cl)c(O)ccn1C1CC1,geom_drugs,True,batch4,-6.099647521972656,0.2732712924480438,1.4993319511413574,2.953529357910156,2.4984445571899414,0.8841003775596619,1.0,1.0,0.8500000238418579,1.0,2.008089065551758,0.0,0.0,3.939090251922608,0.1025651693344116,0.0,0.2275556176900863,0.0,0.0,7.0,23.0,3.0,2.0,0.0,0.1480375677347183,-6.099647521972656
UJJGVQLSQHGWHS-UHFFFAOYSA-O,UJJGVQLSQHGWHS,CC(C)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1,geom_drugs,True,batch4,-6.680177211761475,0.3354712426662445,0.9061443209648132,1.6876522302627563,3.107329845428467,0.9017634391784668,1.0,1.0,0.8888888955116272,0.0,2.2105751037597656,0.0,0.1311888992786407,3.192837953567505,0.7820988297462463,0.1311905831098556,0.377370685338974,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.1520887613296508,-6.680177211761475
UJMDZFIVKVALIP-UHFFFAOYSA-N,UJMDZFIVKVALIP,O=C(NCn1cnccc1=O)c1ccccc1,geom_drugs,True,batch4,-6.516270637512207,0.3766468465328216,2.062854766845703,3.296940565109253,2.8046693801879883,0.7309247255325317,1.0,0.7457547783851624,0.7647058963775635,1.0,2.037869453430176,0.0,0.0,2.407973289489746,0.0,0.0,0.7889009714126587,0.0,0.0,4.0,14.0,5.0,0.0,0.066500000655651,0.3504233360290527,-6.516270637512207
UJMXSDAFCKRHNF-UHFFFAOYSA-N,UJMXSDAFCKRHNF,COc1ccc(Cl)cc1NC(=O)c1ccoc1C,geom_drugs,True,batch4,-4.931884288787842,0.3265711367130279,2.7233452796936035,1.8312307596206665,2.140057325363159,0.8078566193580627,1.0,0.8195165395736694,0.7222222089767456,0.0,2.2685225009918213,0.0,0.0,1.5377285480499268,0.6019177436828613,0.0,0.7170990705490112,1.0,0.2702111601829529,5.0,15.0,4.0,3.0,0.0,0.1746934801340103,-4.931884288787842
UJNLERLFOSUZRN-UHFFFAOYSA-N,UJNLERLFOSUZRN,Cc1cc(N2CCCC2)nc(-c2ccccc2O)n1,geom_drugs,True,batch4,-4.852963447570801,0.2727700471878052,3.6392180919647217,4.254779815673828,1.6779184341430664,0.8553691506385803,0.8987113237380981,0.6938678622245789,0.5789473652839661,1.0,1.852040410041809,0.0,0.0247555579990148,4.628857135772705,0.1954808682203292,0.0824840739369392,0.5653520822525024,0.0,0.0,3.0,12.0,3.0,1.0,0.0,0.1278061419725418,-4.852963447570801
UJQDJEZBFKQZTR-UHFFFAOYSA-N,UJQDJEZBFKQZTR,CC(Nc1nc(C(F)(F)F)nc2ccccc12)c1cccs1,geom_drugs,True,batch4,-4.725125312805176,0.2504837214946747,4.464290142059326,5.249727725982666,1.8686398267745967,0.9343369007110596,0.9344305396080016,0.6979365348815918,0.4545454680919647,0.0,2.1999194622039795,0.0,0.0004327322531025,6.824079990386963,0.3751271665096283,0.0115403849631547,0.6463725566864014,0.0,0.0,5.0,14.0,2.0,0.0,0.0,0.2098895907402038,-4.725125312805176
UJTVZASACOEBIH-UHFFFAOYSA-N,UJTVZASACOEBIH,O=C(NC1CCCC1)c1ccccc1-c1ccccc1,geom_drugs,True,batch4,-4.223537921905518,0.2305944263935089,4.561748027801514,5.043234825134277,1.525044560432434,0.9318709969520568,0.8931713104248047,0.7498234510421753,0.449999988079071,1.0,2.0715994834899902,0.0,0.0,4.280762672424316,0.3359949886798858,0.0,0.1847942322492599,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.2189482003450393,-4.223537921905518
UJVWJWQDIHYXDJ-UHFFFAOYSA-N,UJVWJWQDIHYXDJ,Cc1ccc(C(=O)NC2CCCCCCC2)c(Cl)c1,geom_drugs,True,batch4,-6.074077606201172,0.2604760229587555,0.7235950231552124,2.1967947483062744,2.990821599960327,0.96430104970932,1.0,1.0,0.8947368264198303,0.0,2.410496711730957,0.0,0.0,1.6638727188110352,0.3637907803058624,0.0,0.7197639346122742,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.1573365777730941,-6.074077606201172
UKKGIJHMIVCGHV-UHFFFAOYSA-N,UKKGIJHMIVCGHV,CC1CCN(S(=O)(=O)c2cc(Cl)ccc2Br)CC1,geom_drugs,True,batch4,-6.3230061531066895,0.2729547917842865,0.2457498610019683,1.9216548204422,3.298537015914917,0.912114679813385,1.0,1.0,0.8888888955116272,0.0,2.2826406955718994,0.0,0.0,2.8570556640625,0.0,0.0,0.4994640946388244,0.0,0.0,7.0,23.0,3.0,0.0,0.0,0.6198216080665588,-6.3230061531066895
UKQAFHGYEDUSDQ-UHFFFAOYSA-N,UKQAFHGYEDUSDQ,CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1Cl)C2O,geom_drugs,True,batch4,-6.107780456542969,0.2756699621677398,2.9195172786712646,3.886242866516113,1.9382888078689573,1.011612892150879,1.0,1.0,0.6666666865348816,0.0,2.149106740951538,0.0,0.0467476584017276,4.604264259338379,0.2197939604520797,0.1530708372592926,1.0,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1405316293239593,-6.107780456542969
UKSLWRALKJDMKI-AKDYQPJCSA-N,UKSLWRALKJDMKI,CN1C[C@@H]2C(c3ccccc3)C3(c4cccnc4)CC2(C3)[C@H]1c1ccccc1,geom_drugs,True,batch4,-4.702085494995117,0.2931554317474365,5.798130035400391,5.463752746582031,0.7613857984542847,1.2821792364120483,1.0,0.9192217588424684,0.3928571343421936,0.0,2.155572414398194,0.0,0.0958866253495216,3.422373533248902,0.6484686732292175,0.0970793813467025,1.0,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.1577465236186981,-4.702085494995117
UKYBNHBBKSAKKA-UHFFFAOYSA-N,UKYBNHBBKSAKKA,CC(C)NC(=O)C1(c2ccccc2)CCOCC1,geom_drugs,True,batch4,-4.688380718231201,0.265331357717514,3.7375643253326416,4.919111251831055,2.488349676132202,0.8858208060264587,0.9711086750030518,0.9711086750030518,0.5555555820465088,1.0,2.06477952003479,0.0,0.0,5.750014305114746,0.0,0.0,0.2347369194030761,0.0,0.0,5.0,19.0,0.0,1.0,0.0,0.1642565131187439,-4.688380718231201
ULERRWVRHLPJJX-UHFFFAOYSA-N,ULERRWVRHLPJJX,Oc1c(Cl)cc(CN2CCCCC2)c2cccnc12,geom_drugs,True,batch4,-3.975950002670288,0.3116091787815094,4.31821346282959,3.711693048477173,1.907440543174744,0.890093207359314,1.0,1.0,0.5263158082962036,0.0,2.4494032859802246,0.0,0.0684160590171814,2.9485912322998047,0.2187477499246597,0.1390114575624466,0.0604459047317504,0.0,0.0,9.0,22.0,1.0,1.0,0.0,0.0884883031249046,-3.975950002670288
ULSOADZJCWAILF-UHFFFAOYSA-N,ULSOADZJCWAILF,O=C(Nc1ccon1)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch4,-5.858982086181641,0.3662630021572113,2.215787649154663,1.0633143186569214,1.797386884689331,0.7454050183296204,1.0,0.845880389213562,0.7368420958518982,1.0,1.7700060606002808,0.0,0.0027600664179772,0.2008588761091232,0.9971407651901244,0.0261530727148056,1.0,1.0,0.9290540218353271,11.0,13.0,3.0,1.0,0.0715999975800514,0.1366643905639648,-5.858982086181641
ULWSHCAZJYPPII-UHFFFAOYSA-O,ULWSHCAZJYPPII,CN1CCC[NH+](S(=O)(=O)c2ccccc2)CC1,geom_drugs,True,batch4,-6.701772212982178,0.3493072986602783,0.4232979416847229,1.8922510147094729,3.291287660598755,0.8365877866744995,1.0,1.0,0.9411764740943908,0.0,2.1725733280181885,0.0,0.0925634279847145,4.3486738204956055,0.481124073266983,0.1287351101636886,0.7970181107521057,0.0,0.0,4.0,24.0,4.0,1.0,0.0,0.1592997312545776,-6.701772212982178
ULXOVZUCUVEHTA-UHFFFAOYSA-N,ULXOVZUCUVEHTA,COC(=O)c1[nH]cnc1C(=O)c1ccccc1,geom_drugs,True,batch4,-5.414198875427246,0.4050577282905578,1.2456233501434326,1.6626399755477903,2.9817557334899902,0.72037273645401,1.0,0.8932783007621765,0.8823529481887817,0.0,2.2803475856781006,0.0,0.0224817711859941,3.6108105182647705,0.0,0.0469012036919593,0.3223701417446136,0.0,0.0,4.0,15.0,5.0,2.0,0.2008333355188369,0.1442440450191497,-5.414198875427246
UMTZUYYGPAQGFO-UHFFFAOYSA-O,UMTZUYYGPAQGFO,Cc1ccc(C)c(OCCC[NH+]2CCCC2)c1,geom_drugs,True,batch4,-5.540360450744629,0.3027222156524658,0.8669597506523132,2.409231424331665,3.1134018898010254,0.8820071816444397,1.0,1.0,0.8823529481887817,0.0,2.2709450721740723,0.0,0.0412514843046665,4.289516925811768,0.2359347641468048,0.1110073179006576,1.0,0.0,0.0,8.0,28.0,2.0,2.0,0.0,0.1411976367235183,-5.540360450744629
UNAWHUIPJQHFOG-UHFFFAOYSA-O,UNAWHUIPJQHFOG,C[NH+](C)Cc1ccc(F)cc1Sc1cc(Cl)ccc1Cl,geom_drugs,True,batch4,-4.350155830383301,0.1760815382003784,4.558156967163086,5.191020965576172,1.3577810525894165,0.9856630563735962,0.6845744252204895,0.5970152020454407,0.4000000059604645,1.0,1.8134381771087649,0.0,0.0168886296451091,5.641644477844238,0.0,0.1499338895082473,0.999847412109375,0.0,0.0,1.0,11.0,0.0,1.0,0.0,0.1348526179790496,-4.350155830383301
UNCDXZPJNCWORR-UHFFFAOYSA-N,UNCDXZPJNCWORR,Cc1ccc(C)c(S(=O)(=O)N2CCNCC2)c1,geom_drugs,True,batch4,-6.464243412017822,0.3709645867347717,0.4291891753673553,2.140562057495117,3.214028596878052,0.8342078924179077,1.0,1.0,0.9411764740943908,0.0,2.16821551322937,0.0,0.1374606192111969,3.8040342330932617,0.6710497736930847,0.1505886316299438,0.6846774220466614,0.0,0.0,8.0,25.0,4.0,1.0,0.0,0.1793250441551208,-6.464243412017822
UNEXWYIUGLEJRX-UHFFFAOYSA-N,UNEXWYIUGLEJRX,Fc1ccc(NC(=S)NC2CCCCC2)c(F)c1F,geom_drugs,True,batch4,-6.167161464691162,0.2853060364723205,2.0259737968444824,3.31032943725586,2.01673436164856,0.8584946393966675,1.0,0.8199369311332703,0.7368420958518982,1.0,2.0552778244018555,0.0,0.0,2.202838182449341,0.3952462673187256,0.0,0.8648931980133057,0.0,0.0,5.0,14.0,2.0,2.0,0.0,0.1268049031496048,-6.167161464691162
UNIWAZSGGDSGHO-UHFFFAOYSA-N,UNIWAZSGGDSGHO,O=C(NCC1CCCO1)c1cc2ccccc2o1,geom_drugs,True,batch4,-5.470189571380615,0.3321177065372467,1.0264737606048584,2.539905548095703,3.023612260818481,0.8001433610916138,1.0,1.0,0.8333333134651184,0.0,2.288204431533813,0.0,0.0,2.1167824268341064,0.0479861870408058,0.0,1.0,0.0,0.0,5.0,22.0,4.0,3.0,0.0,0.160215139389038,-5.470189571380615
UNQIDJVMYQCITN-UHFFFAOYSA-N,UNQIDJVMYQCITN,O=C1CCC(C(=O)Nc2cccc3ccccc23)N1,geom_drugs,True,batch4,-4.884856224060059,0.2586165368556976,4.492077827453613,5.515298843383789,1.9114967584609983,0.823627233505249,0.8111652135848999,0.5244695544242859,0.4736842215061188,1.0,2.0140388011932373,0.0,0.0,4.285555839538574,0.1824886053800583,0.0,0.508614182472229,0.0,0.0,0.0,10.0,4.0,1.0,0.0,0.1531727313995361,-4.884856224060059
UNUVMKPIDQGEKC-UHFFFAOYSA-N,UNUVMKPIDQGEKC,COc1ccc(NC(=O)c2ccccc2C)cc1,geom_drugs,True,batch4,-5.589134693145752,0.3184992969036102,1.1962454319000244,0.9408829808235168,2.736488580703736,0.8195842504501343,1.0,1.0,0.8888888955116272,0.0,2.341761827468872,0.0,0.0,1.191751480102539,0.7338404059410095,0.0,1.0,0.0,0.0,4.0,23.0,2.0,2.0,0.0,0.1610027253627777,-5.589134693145752
UNWLQKDNYSEWNI-UHFFFAOYSA-N,UNWLQKDNYSEWNI,CC(C)(C)C1=CC(O)(c2ccccc2)C=C(C(C)(C)C)C1=O,geom_drugs,True,batch4,-5.5342206954956055,0.2407843470573425,4.716034412384033,4.467774391174316,0.5388312935829163,1.099354863166809,1.0,0.9192217588424684,0.5,1.0,1.8377454280853271,0.0,0.0,5.546399593353272,0.0,0.0,0.53691565990448,0.0,0.0,4.0,16.0,1.0,0.0,0.0,0.1208245083689689,-5.5342206954956055
UNXSZKFIVCUHRF-UHFFFAOYSA-N,UNXSZKFIVCUHRF,CC1(C)CC(C)(O)N(Cc2ccccc2)C(=S)N1,geom_drugs,True,batch4,-7.110782623291016,0.2661426365375519,2.56100082397461,3.737439393997192,2.2360968589782715,0.9025949835777284,1.0,0.9929835200309752,0.8333333134651184,1.0,2.081429004669189,0.0,0.0,4.269101142883301,0.5396023392677307,0.0,1.0,0.0,0.0,7.0,18.0,3.0,3.0,0.0,0.8143328428268433,-7.110782623291016
UOFGSWVZMUXXIY-UHFFFAOYSA-N,UOFGSWVZMUXXIY,S=C(N=Nc1ccccc1)NNc1ccccc1,geom_drugs,True,batch4,-4.9613800048828125,0.2953938543796539,3.3999719619750977,4.317607879638672,2.694254159927368,0.8182652592658997,0.944039225578308,0.6460495591163635,0.6111111044883728,1.0,1.9772701263427732,0.0,0.0,4.83211088180542,0.1170675903558731,0.0,0.8471032381057739,0.0,0.0,2.0,11.0,3.0,0.0,0.0,0.152447298169136,-4.9613800048828125
UOIUXZCCHBUOLE-UHFFFAOYSA-O,UOIUXZCCHBUOLE,CC[NH+]1CCC(c2nc(-c3cccc(Br)c3)cs2)CC1,geom_drugs,True,batch4,-5.46627140045166,0.2945891618728637,0.7614624500274658,1.3080954551696775,2.8173751831054688,1.0097490549087524,1.0,1.0,0.699999988079071,0.0,2.25258469581604,0.0,0.0884340181946754,4.381381511688232,0.4091063737869262,0.1253578215837478,1.0,0.0,0.0,2.0,22.0,2.0,0.0,0.0,0.1172907501459121,-5.46627140045166
UOUBYFRAGDDIDV-UHFFFAOYSA-N,UOUBYFRAGDDIDV,CN1CCN(C(=S)C(=O)Nc2ccccc2)CC1,geom_drugs,True,batch4,-5.636557579040527,0.3520162999629974,0.9147341251373292,2.071999311447144,3.1872498989105225,0.8694193363189697,1.0,0.9970521926879884,0.8333333134651184,0.0,2.2198853492736816,0.0,0.1381335854530334,3.348629951477051,0.7881724238395691,0.138898566365242,0.2796226143836975,0.0,0.0,6.0,19.0,4.0,3.0,0.0,0.1275831311941146,-5.636557579040527
UOZVBTYHUKMYLY-UHFFFAOYSA-N,UOZVBTYHUKMYLY,CC(=O)NN=C1CCC(c2ccccc2)CC1,geom_drugs,True,batch4,-6.506319522857666,0.3197512626647949,1.6982694864273071,2.9314215183258057,3.2205498218536377,0.8177204132080078,1.0,1.0,0.7647058963775635,0.0,2.2925171852111816,0.0,0.0,7.536256313323975,0.0,0.0,0.2561661899089813,0.0,0.0,2.0,26.0,1.0,0.0,0.0,0.2185319811105728,-6.506319522857666
UPNYIVQEEFNCIR-UHFFFAOYSA-N,UPNYIVQEEFNCIR,CC(C)CNC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch4,-4.52472448348999,0.242219015955925,4.12035608291626,4.564286708831787,1.515547513961792,0.964243710041046,0.9669330716133118,0.8235852122306824,0.4761904776096344,1.0,1.9137232303619385,0.0,0.0,4.117100238800049,0.0,0.0,0.7392798662185669,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.2009895592927932,-4.52472448348999
UPPNJZSFIIFBPQ-UHFFFAOYSA-N,UPPNJZSFIIFBPQ,O=C(O)c1ccccc1NCc1ccncc1,geom_drugs,True,batch4,-5.531583786010742,0.4411060214042663,0.3848667740821838,2.0220508575439453,3.325038194656372,0.7431111335754395,1.0,1.0,1.0,0.0,2.345700025558472,0.0,0.1427394747734069,4.118537425994873,0.4237678647041321,0.1762580126523971,0.103531040251255,0.0,0.0,3.0,22.0,4.0,3.0,0.0370000004768371,0.2477467507123947,-5.531583786010742
UPRFZLANTXURKF-UHFFFAOYSA-N,UPRFZLANTXURKF,c1ccc(CN2CCC(n3cccc3)CC2)cc1,geom_drugs,True,batch4,-5.613577842712402,0.2975519895553589,3.613425731658936,4.77829122543335,1.976598024368286,0.8714838624000549,1.0,0.9751774072647096,0.6111111044883728,0.0,2.206146240234375,0.0,0.0192726347595453,5.521741390228272,0.0,0.1483321785926818,0.8322361707687378,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1397252082824707,-5.613577842712402
UPVDWHIVEJBYAV-UHFFFAOYSA-N,UPVDWHIVEJBYAV,CC1c2[nH]c3ccccc3c2CCN1S(C)(=O)=O,geom_drugs,True,batch4,-7.443166255950928,0.3008151650428772,1.9915441274642944,3.413698196411133,2.4594974517822266,0.8314551711082458,1.0,1.0,0.8888888955116272,1.0,1.9043532609939573,0.0,0.0,1.797299861907959,0.4807873964309692,0.0,0.8654317855834961,0.0,0.0,8.0,22.0,4.0,1.0,0.0,0.4650496244430542,-7.443166255950928
UPYDDLPEYIETGF-UHFFFAOYSA-N,UPYDDLPEYIETGF,CCN(C(=S)Nc1cccc(C)c1)c1ccccc1,geom_drugs,True,batch4,-4.693911075592041,0.2547729015350342,3.84116792678833,3.817692041397095,1.3245935440063477,0.9288028478622437,0.946696639060974,0.7716982960700989,0.5263158082962036,0.0,2.31343412399292,0.0,0.0,4.703691959381104,0.2935482859611511,0.0,0.6672011017799377,0.0,0.0,10.0,15.0,1.0,2.0,0.0,0.6901436448097229,-4.693911075592041
UPZPOTOIUDDQEX-UHFFFAOYSA-N,UPZPOTOIUDDQEX,O=C(Nc1ccccc1F)c1ccccc1-c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,-5.12726354598999,0.2302580326795578,4.141113758087158,4.4343581199646,1.0073493719100952,1.0616201162338257,0.9138299822807312,0.7704821825027466,0.4230769276618957,0.0,2.318894863128662,0.0,9.94484726106748e-05,7.53830623626709,0.4665031135082245,0.0109913609921932,0.8006999492645264,0.0,0.0,3.0,14.0,2.0,0.0,0.0,0.1280820220708847,-5.12726354598999
UPZZRCIUONLQER-UHFFFAOYSA-N,UPZZRCIUONLQER,Cc1ccc(Cl)cc1NC(=S)Nn1cnnc1,geom_drugs,True,batch4,-5.92665958404541,0.3375179767608642,1.0254125595092771,2.166958808898926,3.3079135417938232,0.7797849178314209,1.0,0.93301922082901,0.8235294222831726,1.0,2.0212297439575195,0.0,0.0,3.9139130115509033,0.0531557500362396,0.0,0.3323101997375488,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.2932653725147247,-5.92665958404541
UQARVNBQOOPZMY-UHFFFAOYSA-N,UQARVNBQOOPZMY,COc1ccc(CN2CCSCC2)c(C)c1C,geom_drugs,True,batch4,-6.315808773040772,0.344129741191864,0.8156113028526306,2.460478544235229,2.785291910171509,0.8822078704833984,1.0,1.0,0.8823529481887817,0.0,2.2527670860290527,0.0,0.133458986878395,2.7204065322875977,0.6730706691741943,0.1413581520318985,1.0,0.0,0.0,7.0,29.0,2.0,2.0,0.0,0.1226703375577926,-6.315808773040772
UQBJTEOAQQHKDX-UHFFFAOYSA-N,UQBJTEOAQQHKDX,Cn1ncc(Br)c1NC(=O)c1cc(Cl)cc(Cl)c1,geom_drugs,True,batch4,-4.832248210906982,0.2547319829463959,4.503610610961914,4.138635158538818,0.205470785498619,0.842293918132782,0.8418999314308167,0.5755608081817627,0.5555555820465088,1.0,1.82413649559021,0.0,0.0,4.5580644607543945,0.3724303841590881,0.0,0.2048436105251312,0.0,0.0,2.0,10.0,4.0,1.0,0.0,0.1601382941007614,-4.832248210906982
UQBUKAJAMPQGHP-UHFFFAOYSA-N,UQBUKAJAMPQGHP,CC1(C)Cc2c(sc3nc(=S)[nH]c(N)c23)CO1,geom_drugs,True,batch4,-5.5951738357543945,0.3259104192256927,4.151700973510742,3.314046859741211,1.7924106121063232,0.7926595211029053,0.992996633052826,0.8495286703109741,0.5882353186607361,1.0,1.956900238990784,0.0,0.0,6.801431179046631,0.6021777391433716,0.0,0.2794210314750671,0.0,0.0,6.0,18.0,1.0,2.0,0.0163749996572732,0.1463368684053421,-5.5951738357543945
UQEFJWLATZOVCF-UHFFFAOYSA-N,UQEFJWLATZOVCF,CC(Sc1ccccn1)C(=O)Nc1ccccc1,geom_drugs,True,batch4,-5.95086145401001,0.3081067502498626,1.5421125888824463,3.190779447555542,2.50076961517334,0.8358423113822937,1.0,0.9711086750030518,0.7777777910232544,0.0,2.177906990051269,0.0,0.0,3.3600871562957764,0.4184568226337433,0.0,0.564254879951477,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.1324033886194229,-5.95086145401001
UQGURPVMSNBQFQ-UHFFFAOYSA-O,UQGURPVMSNBQFQ,COCC[NH2+]c1c2c(nc3ccccc13)CCC2,geom_drugs,True,batch4,-4.566253185272217,0.2280456125736236,5.082066059112549,5.589768886566162,1.609134554862976,0.8469964265823364,0.7456478476524353,0.6022999882698059,0.3888888955116272,1.0,1.916989088058472,0.0,0.0001803084451239,8.163506507873535,0.2993457913398742,0.1705723255872726,0.4325546622276306,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.1928405463695526,-4.566253185272217
UQKKSTITHUVMOF-UHFFFAOYSA-N,UQKKSTITHUVMOF,Cn1c(CNC2CCCCC2)nc2ccccc21,geom_drugs,True,batch4,-6.284869194030762,0.2820096313953399,3.122992515563965,4.519078731536865,2.1919519901275635,0.8749247193336487,1.0,0.8973469734191895,0.6666666865348816,1.0,2.041538953781128,0.0,0.0104916533455252,5.828495979309082,0.0409658849239349,0.1180342733860015,0.4777038395404815,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1202379092574119,-6.284869194030762
UQKPZUVVNLJGPM-UHFFFAOYSA-N,UQKPZUVVNLJGPM,Cc1cccc(NC(=S)NCc2cccn2C)c1,geom_drugs,True,batch4,-5.775521278381348,0.2883438169956207,2.6914825439453125,3.520350933074951,1.9580579996109009,0.8726308345794678,1.0,0.8973469734191895,0.7222222089767456,0.0,2.212669849395752,0.0,0.0,3.483448505401612,0.0,0.0,0.48830646276474,0.0,0.0,4.0,18.0,3.0,3.0,0.0,0.2123331278562545,-5.775521278381348
UQONGYOWQLZLCY-UHFFFAOYSA-N,UQONGYOWQLZLCY,Cn1cc(CCC(=O)NC2CC2)c2ccccc21,geom_drugs,True,batch4,-4.390800476074219,0.2995335459709167,3.25058388710022,3.5317111015319824,1.3600393533706665,0.850609302520752,1.0,0.9232904314994812,0.6111111044883728,0.0,2.448614358901977,0.0,0.0,3.034787654876709,0.0,0.0,0.7174226641654968,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1324602663516998,-4.390800476074219
UQQOJWPQFWPPJL-UHFFFAOYSA-N,UQQOJWPQFWPPJL,CC1CCCN(C(=S)NCc2ccccc2)C1,geom_drugs,True,batch4,-5.874400615692139,0.2883704900741577,1.360098958015442,1.485788345336914,3.038996458053589,0.8725734949111938,1.0,1.0,0.8235294222831726,0.0,2.256763219833374,0.0,0.0,1.3697566986083984,0.709760308265686,0.0,1.0,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.1231785416603088,-5.874400615692139
URDVZFKXZGIHTD-UHFFFAOYSA-N,URDVZFKXZGIHTD,O=C(CN1CCCCC1)Nc1cccc(Br)c1,geom_drugs,True,batch4,-5.568490505218506,0.3471847772598266,0.2763684689998626,1.559687852859497,3.365847587585449,0.8479713201522827,1.0,1.0,0.8823529481887817,0.0,2.292322874069214,0.0,0.1026269197463989,2.501848220825196,0.3107814490795135,0.1159262582659721,1.0,0.0,0.0,9.0,22.0,3.0,2.0,0.0,0.1334671825170517,-5.568490505218506
URFCJEUYXNAHFI-UHFFFAOYSA-N,URFCJEUYXNAHFI,O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21,geom_drugs,True,batch4,-5.713703155517578,0.3353278338909149,3.6568291187286377,4.490185260772705,1.840226650238037,0.7957849502563477,1.0,0.9711086750030518,0.5789473652839661,0.0,2.290333747863769,0.0,0.0,7.9441351890563965,0.1467085480690002,0.0,0.7688286900520325,0.0,0.0,3.0,19.0,1.0,1.0,0.0281666666269302,0.1282231658697128,-5.713703155517578
URFCJEUYXNAHFI-ZDUSSCGKSA-N,URFCJEUYXNAHFI,O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21,geom_drugs,True,batch4,-5.713703155517578,0.3360529541969299,3.6568291187286377,4.490185260772705,1.840226650238037,0.7948100566864014,1.0,0.9711086750030518,0.5789473652839661,0.0,2.290333747863769,0.0,0.0,7.9441351890563965,0.1467085480690002,0.0,0.7688286900520325,0.0,0.0,3.0,19.0,1.0,1.0,0.0281666666269302,0.1282231658697128,-5.713703155517578
URHHBWFZCVUJFS-UHFFFAOYSA-N,URHHBWFZCVUJFS,Cc1cc(-c2c(C)n([O-])c(C)c(C)[n+]2=O)ccc1F,geom_drugs,True,batch4,-5.577064514160156,0.3005246520042419,3.325225114822388,2.35950231552124,1.6232314109802246,0.8564301133155823,0.9875917434692384,0.8701874017715454,0.6315789222717285,0.0,2.132852077484131,0.0,0.0160836447030305,6.307724475860596,0.5354928374290466,0.1798800975084304,0.2679121196269989,0.0,0.0,8.0,16.0,2.0,0.0,0.0,0.1649097055196762,-5.577064514160156
URPVXMJOQFMLCQ-UHFFFAOYSA-N,URPVXMJOQFMLCQ,Fc1ccccc1CN1CCCC(NC2CCC2)C1,geom_drugs,True,batch4,-6.568851470947266,0.2592395544052124,2.3458046913146973,3.741874933242798,2.8812382221221924,0.936716854572296,1.0,1.0,0.7368420958518982,1.0,2.0704736709594727,0.0,0.0069774147123098,6.185070991516113,0.0,0.1294750422239303,0.935568392276764,0.0,0.0,8.0,27.0,1.0,0.0,0.0,0.1463030874729156,-6.568851470947266
URVNQAKFEJMNHO-UHFFFAOYSA-N,URVNQAKFEJMNHO,O=C(Nc1ccccc1)Nc1ccc(Br)cc1F,geom_drugs,True,batch4,-5.756137371063232,0.3414964377880096,1.7693921327590942,2.80755615234375,2.770947217941284,0.80060213804245,1.0,0.9212785959243774,0.7777777910232544,0.0,2.220731735229492,0.0,0.0215856749564409,3.2832789421081543,0.0,0.0432462692260742,0.3623972237110138,0.0,0.0,2.0,15.0,3.0,2.0,0.0,0.1515835076570511,-5.756137371063232
URYXWVRUZMNEGT-UHFFFAOYSA-N,URYXWVRUZMNEGT,Nc1nc2c(c3c1c(=O)oc1ccccc13)CCCCC2,geom_drugs,True,batch4,-4.911845207214356,0.2731909453868866,4.822921752929688,4.684763908386231,0.886023223400116,0.9036846160888672,0.9369677901268004,0.8495286703109741,0.4285714328289032,1.0,1.7462751865386963,0.0,0.0515273511409759,5.044023036956787,0.6173076033592224,0.1205685064196586,1.0,0.0,0.0,3.0,17.0,1.0,1.0,0.0379999987781047,0.2490508258342743,-4.911845207214356
USGPIULPMYJTCK-UHFFFAOYSA-N,USGPIULPMYJTCK,Cc1noc(C(=O)Nc2ccc(Cl)cc2)c1Cl,geom_drugs,True,batch4,-5.318171501159668,0.3642241358757019,0.7080428600311279,1.4356430768966677,3.023071765899658,0.7587670087814331,1.0,1.0,0.9411764740943908,0.0,2.4804961681365967,0.0,0.0,2.421582698822021,0.0,0.0,0.5708736777305603,0.0,0.0,3.0,17.0,4.0,2.0,0.0,0.1750052571296692,-5.318171501159668
USJABYSKWMEVCK-UHFFFAOYSA-N,USJABYSKWMEVCK,COc1cnc(SCCC(F)=C(F)F)[nH]c1=O,geom_drugs,True,batch4,-5.9846696853637695,0.401267260313034,1.583397388458252,1.509917140007019,2.90963363647461,0.7330752611160278,1.0,0.8718238472938538,0.8823529481887817,0.0,2.212019920349121,0.0,0.0362968444824218,2.1766726970672607,0.8717973828315735,0.0471592620015144,0.4785007536411285,0.0,0.0,2.0,16.0,3.0,1.0,0.0,0.312297523021698,-5.9846696853637695
USUIFTDUBKECOV-UHFFFAOYSA-N,USUIFTDUBKECOV,O=C(Cc1ccccc1)NC1CCSc2ccccc21,geom_drugs,True,batch4,-5.892372131347656,0.2655814886093139,2.802839517593384,1.73409903049469,1.496290922164917,0.9388960599899292,1.0,0.9970521926879884,0.6000000238418579,0.0,2.131317138671875,0.0,0.0,1.7362687587738037,0.6101165413856506,0.0,0.8354389071464539,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1128839403390884,-5.892372131347656
USVAOKPYGQRLBI-UHFFFAOYSA-O,USVAOKPYGQRLBI,COc1ccc(C2(C#N)CC[NH+](C)CC2)cc1,geom_drugs,True,batch4,-6.057207584381104,0.3393053412437439,1.2508224248886108,1.0122015476226809,2.7645301818847656,0.8325448036193848,1.0,1.0,0.8823529481887817,0.0,2.1828126907348637,0.0,0.0648213550448417,3.700771331787109,0.0,0.1380305737257003,0.8377005457878113,0.0,0.0,6.0,25.0,2.0,2.0,0.0,0.1732649952173233,-6.057207584381104
USXHFWPMWDRNAX-UHFFFAOYSA-O,USXHFWPMWDRNAX,CC(=O)c1sc([NH2+]c2ccc(C)cc2)nc1C,geom_drugs,True,batch4,-5.7510199546813965,0.3229824602603912,2.865476608276367,4.166871070861816,2.356032133102417,0.8129892349243164,1.0,0.7716982960700989,0.6470588445663452,0.0,2.21790075302124,0.0,0.0,4.723293781280518,0.1743921190500259,0.0,0.7486428022384644,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1828162223100662,-5.7510199546813965
UTGJSFILAFKMHO-UHFFFAOYSA-N,UTGJSFILAFKMHO,O=C(NCc1ccncc1)Nc1ccccc1F,geom_drugs,True,batch4,-5.879169940948486,0.3611761033535003,1.999552011489868,3.279024600982666,2.2188777923583984,0.7746523022651672,1.0,1.0,0.8333333134651184,0.0,2.211520910263061,0.0,0.0214112009853124,3.24501895904541,0.0,0.0428441055119037,0.3753274381160736,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.1748878061771392,-5.879169940948486
UTHLVLSLNAURQL-UHFFFAOYSA-N,UTHLVLSLNAURQL,Cc1ccc(O)c(C=Nc2cc(C)ccc2O)c1,geom_drugs,True,batch4,-6.1157546043396,0.3666286170482635,0.8904728889465332,2.3036153316497803,2.965657949447632,0.8144229650497437,1.0,1.0,0.8333333134651184,1.0,1.871679663658142,0.0,0.1214072331786155,2.3861122131347656,0.876502513885498,0.1432732790708542,1.0,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.2181101441383361,-6.1157546043396
UTKHBYYNDIUBFF-UHFFFAOYSA-O,UTKHBYYNDIUBFF,Fc1ccc(CC[NH2+]Cc2ccccc2Cl)cc1,geom_drugs,True,batch4,-5.871658802032471,0.2979562878608703,2.255293846130371,3.461145401000977,2.174577474594116,0.863713264465332,1.0,0.995836079120636,0.6666666865348816,1.0,1.7554186582565308,0.0,0.0340279079973697,4.942065238952637,0.2676184177398681,0.1453327685594558,1.0,0.0,0.0,3.0,19.0,1.0,1.0,0.0,0.1593236327171325,-5.871658802032471
UTLDJDYSSKTXLC-UHFFFAOYSA-N,UTLDJDYSSKTXLC,O=C1CN=C(Nc2ccccc2Cl)N1c1ccccc1,geom_drugs,True,batch4,-5.394887447357178,0.2892978489398956,3.0530574321746826,2.380565404891968,1.377388834953308,0.8705949783325195,1.0,0.9289505481719972,0.699999988079071,0.0,2.374237298965454,0.0,0.0,4.281643867492676,0.6048354506492615,0.0,0.5630145072937012,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.1462571620941162,-5.394887447357178
UTXWCFSTRZXNQG-UHFFFAOYSA-N,UTXWCFSTRZXNQG,Nn1c(C2CCCCC2)nc2ccccc2c1=O,geom_drugs,True,batch4,-7.142481803894043,0.316937118768692,1.943359613418579,3.151422500610352,3.00773286819458,0.8219354748725891,1.0,0.9192217588424684,0.7777777910232544,0.0,2.165324211120605,0.0,0.0,3.374927282333374,0.0,0.0,0.2746725380420685,0.0,0.0,6.0,17.0,4.0,1.0,0.0151666663587093,0.2480898052453994,-7.142481803894043
UTYBDUHJLJWKLF-UHFFFAOYSA-N,UTYBDUHJLJWKLF,COc1ccc(CNc2cc(C)ccn2)cc1,geom_drugs,True,batch4,-5.764998435974121,0.3518070578575134,2.1066689491271973,1.336050271987915,2.5613200664520264,0.7958136200904846,1.0,0.9970521926879884,0.7058823704719543,1.0,1.965164065361023,0.0,0.0588900111615657,4.299631118774414,0.1886709332466125,0.159352034330368,0.5239949226379395,0.0,0.0,11.0,20.0,2.0,1.0,0.0,0.1543297171592712,-5.764998435974121
UTZAWSMGYKBBRQ-UHFFFAOYSA-N,UTZAWSMGYKBBRQ,Cc1ccc(NC(=S)NC(=O)C2CC2)c(C)c1,geom_drugs,True,batch4,-5.541871070861816,0.3039271533489227,1.6561529636383057,2.605953931808472,3.182016372680664,0.8265519738197327,1.0,0.9711086750030518,0.8235294222831726,1.0,1.9259395599365237,0.0,0.0,5.43794584274292,0.1970870941877365,0.0,0.740318238735199,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.2302519083023071,-5.541871070861816
UUDNAEYCPNJFST-UHFFFAOYSA-N,UUDNAEYCPNJFST,CC1c2ccsc2CCN1S(=O)(=O)c1cccs1,geom_drugs,True,batch4,-6.044393539428711,0.2831473052501678,1.1957309246063232,1.5061140060424805,2.910806894302368,0.8627097010612488,1.0,1.0,0.9444444179534912,1.0,2.056394338607788,0.0,0.0,3.0506033897399902,0.0,0.0,0.6340206861495972,0.0,0.0,9.0,23.0,3.0,0.0,0.0,0.1595561951398849,-6.044393539428711
UUECFGZQUQVEAR-UHFFFAOYSA-N,UUECFGZQUQVEAR,Cc1ccc(C(=O)NN2C(=O)CSC2=S)cc1,geom_drugs,True,batch4,-5.134327411651611,0.3077670335769653,3.7587616443634033,2.610443115234375,0.6707552075386047,0.782394289970398,0.8891026377677917,0.7716982960700989,0.5882353186607361,1.0,1.9067418575286863,0.0,0.0,2.717433214187622,0.7417362928390503,0.0,0.218229129910469,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.1134251803159713,-5.134327411651611
UUKGDFFDCNHPFT-UHFFFAOYSA-N,UUKGDFFDCNHPFT,COc1ccc(Cl)cc1NC(=O)c1cnccn1,geom_drugs,True,batch4,-4.926487922668457,0.2966645061969757,3.44572377204895,4.698178768157959,2.174979448318481,0.7817347645759583,0.8426487445831299,0.520400881767273,0.6111111044883728,1.0,1.756996512413025,0.0,0.0,3.9607651233673096,0.2240303754806518,0.0,0.5124399065971375,0.0,0.0,2.0,9.0,5.0,1.0,0.0684999972581863,0.1847274303436279,-4.926487922668457
UUNVZANCCCDKBD-UHFFFAOYSA-N,UUNVZANCCCDKBD,CCC(=O)Nc1sc2c(c1C#N)CCCCC2,geom_drugs,True,batch4,-5.904041767120361,0.3056752383708954,2.049668073654175,3.5705065727233887,2.345046043395996,0.8238566517829895,1.0,1.0,0.8235294222831726,1.0,1.693590521812439,0.0,0.0,5.454327583312988,0.2481706440448761,0.0,0.3141946792602539,0.0,0.0,10.0,21.0,2.0,1.0,0.0,0.1790115386247635,-5.904041767120361
UVHDQYUSFSEUDP-UHFFFAOYSA-N,UVHDQYUSFSEUDP,CNC(=S)N1CCN(C(=O)c2ccco2)CC1,geom_drugs,True,batch4,-6.649815559387207,0.3314695358276367,1.595209002494812,1.109675049781799,2.389526605606079,0.8010322451591492,1.0,1.0,0.8235294222831726,0.0,2.116424083709717,0.0,0.0,2.16500473022461,0.0,0.0,0.4084809720516205,0.0,0.0,6.0,21.0,4.0,4.0,0.0,0.1437435150146484,-6.649815559387207
UVKZSORBKUEBAZ-UHFFFAOYSA-O,UVKZSORBKUEBAZ,CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch4,-4.584869861602783,0.2945595681667328,4.205027103424072,4.3275065422058105,0.9306885600090028,0.9811039566993712,0.9328991174697876,0.8454599976539612,0.5,0.0,2.149818181991577,0.0,0.1186754778027534,3.9426944255828857,0.5649104714393616,0.1362227499485016,1.0,0.0,0.0,7.0,16.0,1.0,1.0,0.0,0.2100298255681991,-4.584869861602783
UVQCQOPOPPTVMI-UHFFFAOYSA-N,UVQCQOPOPPTVMI,S=C(NC1CCCCC1)c1ccc2c(c1)OCO2,geom_drugs,True,batch4,-5.629547595977783,0.2973045110702514,2.9863595962524414,3.846426963806152,2.7983152866363525,0.8547096848487854,1.0,0.7198113203048706,0.6666666865348816,0.0,2.176811695098877,0.0,0.0,2.443010330200196,0.4853788316249847,0.0,0.3828524053096771,0.0,0.0,4.0,13.0,3.0,3.0,0.0,0.1461909562349319,-5.629547595977783
UWASPYXTSSUGBZ-UHFFFAOYSA-N,UWASPYXTSSUGBZ,Cn1nc(C(F)(F)F)c(CO)c1Sc1ccc(F)cc1,geom_drugs,True,batch4,-5.794390678405762,0.2930740714073181,3.957999467849731,3.7501158714294434,2.27809739112854,0.844473123550415,1.0,0.7964256405830383,0.6000000238418579,1.0,1.821930170059204,0.0,0.0001802005281206,7.284515380859375,0.3430414795875549,0.0116712804883718,0.1598389446735382,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.1718020886182785,-5.794390678405762
UWBIJOFDVTYYBS-UHFFFAOYSA-N,UWBIJOFDVTYYBS,CC1CCCCN1C(=O)c1cc2ccccc2cc1O,geom_drugs,True,batch4,-6.851099014282227,0.2717211842536926,1.9609391689300537,3.2893218994140625,2.641213893890381,0.9160717129707336,1.0,1.0,0.800000011920929,0.0,2.106173515319824,0.0,0.0,2.8575024604797363,0.6906214356422424,0.0,0.5310501456260681,0.0,0.0,10.0,27.0,3.0,2.0,0.0,0.2839739620685577,-6.851099014282227
UWFUKYZTIXQGCE-UHFFFAOYSA-N,UWFUKYZTIXQGCE,Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1,geom_drugs,True,batch4,-5.664159774780273,0.3398672342300415,0.6372721791267395,1.3920782804489136,2.956601858139038,0.7897347807884216,1.0,0.7416861057281494,0.8823529481887817,0.0,2.278634786605835,0.0,0.0,2.775670051574707,0.0,0.0,0.6546152234077454,0.0,0.0,6.0,12.0,4.0,1.0,0.0,0.1689539849758148,-5.664159774780273
UWJPQLWOHYXMFB-UHFFFAOYSA-N,UWJPQLWOHYXMFB,O=C(Nc1cccnc1)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch4,-5.201552867889404,0.3660752773284912,2.984386444091797,3.6084370613098153,1.482456922531128,0.7687455415725708,1.0,0.7198113203048706,0.6666666865348816,1.0,1.9990535974502563,0.0,0.0441166572272777,3.3421146869659424,0.435156911611557,0.0443399734795093,0.5673452615737915,0.0,0.0,5.0,12.0,4.0,2.0,0.0,0.2152017503976822,-5.201552867889404
UWRWRXWLLGXKFW-UHFFFAOYSA-N,UWRWRXWLLGXKFW,COc1ccc(CN2CCCCC2C)c(C)c1C,geom_drugs,True,batch4,-6.122623920440674,0.2806499600410461,1.3774781227111816,2.8930652141571045,2.69226336479187,0.93405020236969,1.0,1.0,0.8888888955116272,0.0,2.2270305156707764,0.0,0.0308831539005041,4.790684223175049,0.0,0.116271398961544,0.9762107133865356,0.0,0.0,9.0,29.0,2.0,2.0,0.0,0.1484893411397934,-6.122623920440674
UXAYTYCYNXSVIC-UHFFFAOYSA-N,UXAYTYCYNXSVIC,CC(C)(C)C(=O)NC(=S)NCc1ccccc1,geom_drugs,True,batch4,-5.594995498657227,0.2635194957256317,3.5365898609161377,4.500286102294922,3.012206792831421,0.8555698990821838,0.946696639060974,0.7716982960700989,0.5882353186607361,2.0,2.054028987884521,0.0,0.0,7.284721374511719,0.0313584245741367,0.0,0.4735054671764374,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.1999819427728653,-5.594995498657227
UXGCSFRJKPEYBN-UHFFFAOYSA-N,UXGCSFRJKPEYBN,CCOC(=O)C(=O)C1C(=O)Nc2ccccc21,geom_drugs,True,batch4,-5.760122776031494,0.3873561322689056,1.467826008796692,1.064678192138672,2.7484326362609863,0.7277419567108154,1.0,0.8932783007621765,0.8823529481887817,1.0,1.9501854181289675,0.0,0.0181917734444141,2.107907056808472,0.1821678578853607,0.0490226969122886,0.8284209370613098,0.0,0.0,2.0,16.0,5.0,3.0,0.2078333348035812,0.0879684016108512,-5.760122776031494
UXKHGVFRJSXFKJ-UHFFFAOYSA-N,UXKHGVFRJSXFKJ,OCC#CC[N+]1(CC#Cc2ccccc2)CCCC1,geom_drugs,True,batch4,-6.646685600280762,0.2580079436302185,0.3469936847686767,1.8066205978393557,3.2348954677581787,0.929146945476532,1.0,1.0,0.7894737124443054,1.0,1.684249758720398,0.0,0.0,5.152156829833984,0.5627037882804871,0.0,0.9704045057296752,0.0,0.0,11.0,28.0,1.0,2.0,0.0,0.1981030106544494,-6.646685600280762
UXLGNVZUNJHQMF-UHFFFAOYSA-N,UXLGNVZUNJHQMF,Cc1ccc(S(=O)(=O)N2C(=S)SCC2(C)C)cc1,geom_drugs,True,batch4,-4.234458923339844,0.244023248553276,3.924060583114624,4.760016918182373,1.83326268196106,0.8996702432632446,0.8673479557037354,0.7238799929618835,0.5,0.0,2.339531660079956,0.0,0.0,4.455681324005127,0.471140593290329,0.0,0.867993175983429,0.0,0.0,1.0,14.0,1.0,0.0,0.0,0.1560404002666473,-4.234458923339844
UXMJITOZBAWGQO-UHFFFAOYSA-O,UXMJITOZBAWGQO,CC1CC(C)C[NH+](CC(=O)N2c3ccccc3CCc3ccccc32)C1,geom_drugs,True,batch4,-4.021963119506836,0.2762413024902344,4.939770221710205,5.836400032043457,1.9848086833953855,1.2436128854751587,1.0,1.0,0.3461538553237915,0.0,2.3360137939453125,0.0,0.0582693554461002,3.684509515762329,0.0,0.1235827356576919,0.7868775129318237,0.0,0.0,7.0,23.0,1.0,1.0,0.0,0.1571858376264572,-4.021963119506836
UXNAXWAPNWTEGN-UHFFFAOYSA-N,UXNAXWAPNWTEGN,Cc1ccc(SCC(=O)Nc2nccs2)cc1,geom_drugs,True,batch4,-5.44564151763916,0.324916660785675,1.370819091796875,0.8686911463737488,2.3252878189086914,0.8102079033851624,1.0,0.8932783007621765,0.8235294222831726,0.0,2.3886163234710693,0.0,0.0,1.686585783958435,0.7551953196525574,0.0,1.0,1.0,0.9677271246910096,5.0,16.0,2.0,1.0,0.0,0.1806627064943313,-5.44564151763916
UXQCDRUAZJAHIT-UHFFFAOYSA-N,UXQCDRUAZJAHIT,C1CCC(n2nnnc2CN2CCCC2)CC1,geom_drugs,True,batch4,-5.040572643280029,0.3598524928092956,1.0983450412750244,1.0512583255767822,2.649852991104126,0.8320860266685486,1.0,1.0,0.8235294222831726,0.0,2.286370754241944,0.0,0.1098471209406852,1.9984679222106931,0.928751528263092,0.1575920134782791,1.0,0.0,0.0,7.0,25.0,5.0,1.0,0.0,0.1291722953319549,-5.040572643280029
UYFBYCDIONYXGW-CMDGGOBGSA-N,UYFBYCDIONYXGW,O=C(/C=C/c1c(F)cccc1Cl)c1ccc(O)cc1,geom_drugs,True,batch4,-5.920591354370117,0.3016254901885986,1.600172996520996,1.5408387184143066,3.0125653743743896,0.8301648497581482,1.0,1.0,0.7894737124443054,1.0,1.854046940803528,0.0,0.0,5.505294799804688,0.0,0.0,0.4332864284515381,0.0,0.0,2.0,19.0,2.0,0.0,0.0,0.2105509340763092,-5.920591354370117
UYGSTBVLPIFNCD-UHFFFAOYSA-N,UYGSTBVLPIFNCD,O=C1c2ccccc2C2(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NCCN12,geom_drugs,True,batch4,-4.359797477722168,0.1496029943227768,5.717759609222412,5.756467342376709,0.9720804691314696,1.0551685094833374,0.5727081894874573,0.5727081894874573,0.2962962985038757,0.0,2.2300264835357666,0.0,0.009830049239099,5.392539978027344,0.1600456237792968,0.0653919354081153,0.22053924202919,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.1941941678524017,-4.359797477722168
UYJAFPWGKKJXSX-UHFFFAOYSA-N,UYJAFPWGKKJXSX,CC1=NN(C(C#N)c2ccccc2O)C(C)(C)C1,geom_drugs,True,batch4,-4.939363956451416,0.2503939270973205,4.267086982727051,4.587854385375977,1.4005138874053955,0.8424659371376038,0.8249495625495911,0.6201061010360718,0.5555555820465088,1.0,1.759448766708374,0.0,0.0,5.42500638961792,0.0998229309916496,0.0,0.5104808211326599,0.0,0.0,2.0,11.0,3.0,1.0,0.0,0.1698268353939056,-4.939363956451416
UYWSLBAMEWEPQI-UHFFFAOYSA-N,UYWSLBAMEWEPQI,CSc1cccc(NC(=O)Cn2cccc2)c1,geom_drugs,True,batch4,-5.611849784851074,0.3183453977108001,3.435842037200928,4.355642318725586,2.3778064250946045,0.8053619861602783,1.0,0.7716982960700989,0.6470588445663452,1.0,1.8602190017700195,0.0,0.0,5.299827575683594,0.1921734809875488,0.0,0.7076830267906189,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1247460767626762,-5.611849784851074
UYZAKJDKBOGDFM-UHFFFAOYSA-N,UYZAKJDKBOGDFM,O=C(Nc1ccccc1F)N1CCc2ccccc2C1,geom_drugs,True,batch4,-6.241634845733643,0.2989656031131744,1.9760918617248533,3.3120667934417725,2.4781157970428467,0.8706809878349304,1.0,1.0,0.800000011920929,0.0,2.3076040744781494,0.0,0.0215742103755474,3.323457717895508,0.0,0.0433131493628025,0.2103269398212433,0.0,0.0,1.0,20.0,3.0,0.0,0.0,0.1293461322784423,-6.241634845733643
UZFNEWHJUPYYSZ-UHFFFAOYSA-N,UZFNEWHJUPYYSZ,COc1ccc(C(=O)Nc2cccnc2)cc1,geom_drugs,True,batch4,-5.177980899810791,0.3574816286563873,3.0344796180725098,4.306347846984863,2.71547794342041,0.7457491159439087,0.9709548354148864,0.7716982960700989,0.6470588445663452,1.0,2.0663809776306152,0.0,0.0,4.214787483215332,0.2822256684303283,0.0,0.7108762860298157,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1720808744430542,-5.177980899810791
UZIHQGNSDYSUSF-UHFFFAOYSA-N,UZIHQGNSDYSUSF,COc1cccc2c(C)cc(N3CCCCCC3)nc12,geom_drugs,True,batch4,-5.439424514770508,0.2848640382289886,3.798387289047241,3.1439504623413086,1.9696048498153689,0.9524301290512084,1.0,1.0,0.550000011920929,0.0,2.126261949539185,0.0,0.0493503175675869,4.127488613128662,0.2053397744894027,0.1223823502659797,0.5753010511398315,0.0,0.0,9.0,22.0,2.0,1.0,0.0,0.1095176488161087,-5.439424514770508
UZKBSZSTDQSMDR-UHFFFAOYSA-N,UZKBSZSTDQSMDR,Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1,geom_drugs,True,batch4,-4.87496280670166,0.2605885565280914,3.716080904006958,4.427539825439453,1.72661030292511,0.9641863703727722,1.0,0.9589627385139464,0.550000011920929,0.0,2.251147508621216,0.0,0.0002068082685582,8.059667587280273,0.1788385808467865,0.1516046226024627,0.1412436366081237,0.0,0.0,3.0,18.0,1.0,0.0,0.0,0.1717974990606308,-4.87496280670166
UZQIHNPCAIVZOX-UHFFFAOYSA-N,UZQIHNPCAIVZOX,Nc1nc2n(n1)C(=O)CC(c1ccccc1)N2,geom_drugs,True,batch4,-7.209278106689453,0.3925936818122864,2.027100086212158,1.347302794456482,2.074704647064209,0.7103369235992432,1.0,0.7198113203048706,0.8235294222831726,1.0,1.82956063747406,0.0,0.0,2.599261999130249,0.0,0.0,0.6313404440879822,0.0,0.0,7.0,13.0,6.0,2.0,0.4305000007152557,0.1460366547107696,-7.209278106689453
UZYVSGKKNNISCT-UHFFFAOYSA-N,UZYVSGKKNNISCT,Nc1cc(C(F)(F)F)ccc1OCC1CCCO1,geom_drugs,True,batch4,-5.394088268280029,0.3338894546031952,2.582322359085083,3.0979840755462646,1.645108342170715,0.786781370639801,1.0,1.0,0.7777777910232544,1.0,2.0485551357269287,0.0,0.0039418810047209,5.272688388824463,0.5493243336677551,0.0115382494404912,0.7425777912139893,0.0,0.0,8.0,22.0,3.0,3.0,0.0,0.2046730667352676,-5.394088268280029
UZZSBHPQFNQHIB-UHFFFAOYSA-N,UZZSBHPQFNQHIB,S=C(NCc1ccc(Cl)cc1Cl)Nc1ccccc1,geom_drugs,True,batch4,-6.162106990814209,0.272037923336029,1.104576826095581,2.758396863937378,2.6477954387664795,0.9150394201278688,1.0,0.9808375239372252,0.7368420958518982,0.0,2.2064666748046875,0.0,0.0,2.9800307750701904,0.0,0.0,0.6287420392036438,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.168319821357727,-6.162106990814209
VAGKDDNUHCEWEH-UHFFFAOYSA-N,VAGKDDNUHCEWEH,CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2,geom_drugs,True,batch4,-5.392391681671143,0.33267942070961,3.054395914077759,4.265727043151856,2.055293560028076,0.8790251016616821,1.0,1.0,0.7368420958518982,0.0,2.20719575881958,0.0,0.1049477010965347,2.1930153369903564,0.3357099294662475,0.1352286040782928,0.2843316197395324,0.0,0.0,7.0,21.0,3.0,2.0,0.0,0.1571231037378311,-5.392391681671143
VBDZOXBMLPPPGR-UHFFFAOYSA-N,VBDZOXBMLPPPGR,O=C1CCN(C(=S)NCc2ccccc2)CC1,geom_drugs,True,batch4,-6.412899017333984,0.316125750541687,1.6817210912704468,2.9749021530151367,3.1425180435180664,0.8231684565544128,1.0,0.9970521926879884,0.7647058963775635,0.0,2.2649118900299072,0.0,0.0,3.5399060249328613,0.0,0.0,0.6082838177680969,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1672570556402206,-6.412899017333984
VCDTZELUHOABQI-UHFFFAOYSA-N,VCDTZELUHOABQI,O=P(O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F,geom_drugs,True,batch4,-4.649603843688965,0.3624441623687744,3.0091552734375,2.17957067489624,1.7963770627975464,0.6848745346069336,0.8001189827919006,0.8001189827919006,0.7222222089767456,1.0,1.6909778118133545,0.0,0.0044436142779886,1.3500289916992188,0.7012099027633667,0.0104548521339893,1.0,1.0,0.6559863686561584,5.0,14.0,0.0,3.0,0.0,0.7126548290252686,-4.649603843688965
VCDXZKWEOAGDCL-UHFFFAOYSA-O,VCDXZKWEOAGDCL,CC1CCCC(C(=O)OCc2ccccc2)[NH2+]1,geom_drugs,True,batch4,-5.774164199829102,0.3411061465740204,1.3302487134933472,1.5467543601989746,3.3778300285339355,0.8369892239570618,1.0,1.0,0.8235294222831726,1.0,1.8039010763168333,0.0,0.0971010327339172,2.856233596801758,0.5648840069770813,0.1000125631690025,0.2874418497085571,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.0934047922492027,-5.774164199829102
VCIFDWYXQLHPHC-UHFFFAOYSA-N,VCIFDWYXQLHPHC,Cc1cnc(NC(=O)C2(c3ccccc3)CC2)s1,geom_drugs,True,batch4,-4.557647705078125,0.307758092880249,2.824275493621826,4.065757751464844,2.1145553588867188,0.8364157676696777,1.0,0.7198113203048706,0.6666666865348816,0.0,2.426025867462158,0.0,0.0,4.015551567077637,0.0,0.0,0.6692696213722229,0.0,0.0,3.0,13.0,3.0,0.0,0.0,0.1436460465192794,-4.557647705078125
VCMBBOYEMGIVFC-UHFFFAOYSA-N,VCMBBOYEMGIVFC,O=C(CNc1ccccc1)Nc1ccc(F)cc1,geom_drugs,True,batch4,-5.46435546875,0.3392378985881805,0.5876456499099731,1.648007869720459,3.2051522731781006,0.7905663251876831,1.0,0.8932783007621765,0.7222222089767456,0.0,2.1528987884521484,0.0,0.0,2.258831024169922,0.0,0.0,0.7850146293640137,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.1474380940198898,-5.46435546875
VCOONNWIINSFBA-UHFFFAOYSA-N,VCOONNWIINSFBA,COc1ccc(Nc2ccc(OC)cc2)cc1,geom_drugs,True,batch4,-5.3727240562438965,0.335980087518692,2.4414241313934326,3.963864803314209,2.310260772705078,0.7817634344100952,1.0,0.94516521692276,0.7058823704719543,1.0,1.8874660730361936,0.0,0.0,2.0787365436553955,0.8286855816841125,0.0,1.0,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1220793277025222,-5.3727240562438965
VCSILPBRGOKUGX-UHFFFAOYSA-N,VCSILPBRGOKUGX,Cc1cc(Cl)ccc1NC(=S)NCc1ccco1,geom_drugs,True,batch4,-5.764872550964356,0.2869216501712799,0.9713101983070374,1.1321102380752563,2.816762208938598,0.855426549911499,1.0,1.0,0.8888888955116272,1.0,1.8860684633255005,0.0,0.0,2.140111207962036,0.2397540807723999,0.0,1.0,1.0,0.4482880234718323,10.0,20.0,3.0,3.0,0.0,0.156263843178749,-5.764872550964356
VCVYEVCFSMHJGA-UHFFFAOYSA-N,VCVYEVCFSMHJGA,O=C(NCC(F)(F)F)Nc1nnc(C(F)(F)F)s1,geom_drugs,True,batch4,-3.8622310161590576,0.4091359674930572,0.6964799761772156,1.836573600769043,3.374485492706299,0.689032256603241,1.0,0.6711973547935486,0.8888888955116272,1.0,1.829280972480774,0.0,0.0031944492366164,1.8817811012268064,0.0,0.0098649412393569,0.5793001055717468,0.0,0.0,1.0,11.0,5.0,2.0,0.1151666641235351,0.1922837048768997,-3.8622310161590576
VDDLJIADKPQDJX-UHFFFAOYSA-N,VDDLJIADKPQDJX,O=C(NCc1ccccc1)c1ccc(=O)oc1,geom_drugs,True,batch4,-5.919938087463379,0.3851169347763061,1.6963356733322144,3.1218373775482178,2.647508382797241,0.7367168664932251,1.0,1.0,0.8235294222831726,0.0,2.344374656677246,0.0,0.0068828435614705,5.987035751342773,0.3466983735561371,0.0479866899549961,0.8142193555831909,0.0,0.0,8.0,20.0,3.0,1.0,0.0,0.1362174451351165,-5.919938087463379
VDIGXPJBFMIXHE-UHFFFAOYSA-N,VDIGXPJBFMIXHE,O=C(CCc1ccccc1)Nc1cccnc1,geom_drugs,True,batch4,-5.441232204437256,0.3519707024097442,1.9574978351593015,3.3279566764831543,2.2222583293914795,0.7741075158119202,1.0,1.0,0.7647058963775635,0.0,2.399200677871704,0.0,0.0,3.71071195602417,0.0,0.0,0.1309069395065307,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.130467876791954,-5.441232204437256
VDTQDVBTYFQIPB-UHFFFAOYSA-N,VDTQDVBTYFQIPB,O=C(O)c1ccc2c(c1)ncn2C1CCCCC1,geom_drugs,True,batch4,-5.492512226104736,0.3965896964073181,2.8380086421966557,1.9888346195220947,2.060159683227539,0.810523271560669,1.0,1.0,0.7222222089767456,1.0,1.672205924987793,0.0,0.181985855102539,3.6992385387420654,0.4914483726024627,0.1936860978603363,0.369083821773529,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.1580875515937805,-5.492512226104736
VDTWORJEDVRIDQ-CMDGGOBGSA-N,VDTWORJEDVRIDQ,O=C(/C=C/c1ccccc1)Nc1cccnc1Cl,geom_drugs,True,batch4,-5.969444751739502,0.2930870950222015,4.559814453125,4.544619083404541,0.3974730372428894,0.8081720471382141,0.9069556593894958,0.8454599976539612,0.5555555820465088,1.0,1.7251229286193848,0.0,0.0,5.1817498207092285,0.3495907187461853,0.0,0.4470093250274658,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1466387808322906,-5.969444751739502
VDWIELGMIISZQV-UHFFFAOYSA-N,VDWIELGMIISZQV,S=C(NCc1ccccc1)N1CCc2ccccc2C1,geom_drugs,True,batch4,-6.009651184082031,0.2636775970458984,2.236680746078491,3.3706014156341557,2.9742300510406494,0.9474408626556396,1.0,1.0,0.699999988079071,0.0,2.402150630950928,0.0,0.0,3.223238229751587,0.4630284905433655,0.0,1.0,0.0,0.0,5.0,23.0,2.0,2.0,0.0,0.1582379043102264,-6.009651184082031
VDYCMHKOGBWEMF-UHFFFAOYSA-N,VDYCMHKOGBWEMF,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(F)c(F)c1,geom_drugs,True,batch4,-6.141854763031006,0.2303814888000488,4.17039966583252,4.911606311798096,1.6273893117904663,1.1308387517929075,1.0,0.9970521926879884,0.5,2.0,2.047323942184448,0.0,0.0,4.061090469360352,0.381389319896698,0.0,1.0,0.0,0.0,5.0,20.0,3.0,3.0,0.0,0.181776151061058,-6.141854763031006
VEEARKIVPVIRAK-UHFFFAOYSA-O,VEEARKIVPVIRAK,CCOC(=O)c1c(N)sc2c1C1CC[NH+]2CC1,geom_drugs,True,batch4,-6.144176006317139,0.3351512253284454,2.056004524230957,3.169495820999145,2.2031619548797607,0.8048745393753052,1.0,0.9711086750030518,0.8823529481887817,1.0,1.959229588508606,0.0,0.0365709103643894,4.187195301055908,0.3929740190505981,0.0466602072119712,0.7811731100082397,0.0,0.0,7.0,18.0,4.0,3.0,0.0,0.1586116105318069,-6.144176006317139
VEPVIDPICCSUMS-UHFFFAOYSA-N,VEPVIDPICCSUMS,CC(NC(=O)C1CCCC1)C1CC2CCC1C2,geom_drugs,True,batch4,-5.749161243438721,0.2837800085544586,1.286591410636902,2.825101852416992,2.5630693435668945,0.8828960657119751,1.0,1.0,0.8823529481887817,0.0,2.285165786743164,0.0,0.0,2.2640726566314697,0.0,0.0,1.0,0.0,0.0,14.0,30.0,2.0,1.0,0.0,0.1559123545885086,-5.749161243438721
VEUNZUIMNSDPBW-UHFFFAOYSA-N,VEUNZUIMNSDPBW,COc1ccc(CC(=O)NC2=NCCS2)cc1,geom_drugs,True,batch4,-5.809940814971924,0.3256900906562805,1.5874522924423218,2.937396764755249,2.777949094772339,0.7952975034713745,1.0,0.8454599976539612,0.7647058963775635,1.0,1.8160016536712649,0.0,0.0,1.911172151565552,0.2916274964809418,0.0,0.7795146703720093,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1276164203882217,-5.809940814971924
VEYNIGOLKGKNRC-RVDMUPIBSA-N,VEYNIGOLKGKNRC,Cc1ccc(C)c(N/N=C2\CCCNC2=O)c1,geom_drugs,True,batch4,-5.481142520904541,0.3310942351818084,2.706609010696411,3.741879940032959,2.5758392810821533,0.8015483617782593,1.0,0.7976417541503906,0.7058823704719543,0.0,2.2966468334198,0.0,0.0,1.1115572452545166,0.770461916923523,0.0,1.0,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.1527646631002426,-5.481142520904541
VFCNQNZNPKRXIT-UHFFFAOYSA-O,VFCNQNZNPKRXIT,C[N+](C)=C1C=CC(=C(c2ccccc2)c2ccc([NH+](C)C)cc2)C=C1,geom_drugs,True,batch4,-5.892135143280029,0.2500606775283813,3.881651401519776,4.654832363128662,1.948582887649536,1.2037562131881714,1.0,1.0,0.5199999809265137,0.0,2.324523448944092,0.0,0.0,1.7220120429992676,0.1437861174345016,0.0,0.7626121044158936,0.0,0.0,5.0,23.0,1.0,0.0,0.0,0.2450070083141327,-5.892135143280029
VGEVIIULTXODPF-UHFFFAOYSA-N,VGEVIIULTXODPF,CN(C)C(=S)NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2,geom_drugs,True,batch4,-4.65445613861084,0.2511041760444641,3.4771881103515625,4.267127513885498,1.8090654611587524,1.083698868751526,1.0,0.9014156460762024,0.5714285969734192,0.0,2.265666484832764,0.0,0.0,3.4301583766937256,0.401176780462265,0.0,0.8245255351066589,0.0,0.0,8.0,19.0,3.0,2.0,0.0,0.1845164895057678,-4.65445613861084
VGXWTIHBPFIIPB-UHFFFAOYSA-N,VGXWTIHBPFIIPB,O=C1CN(C(=O)c2ccccc2Cl)c2ccccc2N1,geom_drugs,True,batch4,-5.551556587219238,0.2951420545578003,3.301804780960083,2.475860357284546,1.8504986763000488,0.8588100075721741,1.0,0.9070757627487184,0.6000000238418579,0.0,2.277216911315918,0.0,0.0,2.0130739212036133,0.6389986872673035,0.0,0.6184535026550293,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1810331493616104,-5.551556587219238
VHEPGFWKHMMKSN-UHFFFAOYSA-N,VHEPGFWKHMMKSN,Cc1ccc(O)c(CNc2cccc(C)n2)c1,geom_drugs,True,batch4,-5.764728546142578,0.4006645083427429,1.3961795568466189,2.578442096710205,3.0052621364593506,0.7893620133399963,1.0,1.0,0.8235294222831726,1.0,1.838951826095581,0.0,0.1566991955041885,3.0589795112609863,0.6486396789550781,0.1574801951646804,0.8449193239212036,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.1085518673062324,-5.764728546142578
VHMMJFMKICGPDA-UHFFFAOYSA-N,VHMMJFMKICGPDA,CN(NC(N)=O)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch4,-7.365027904510498,0.3987890183925628,1.5504684448242188,3.0492072105407715,2.5228545665740967,0.7177347540855408,1.0,0.8073705434799194,0.8235294222831726,1.0,1.8612651824951167,0.0,0.0262461882084608,2.798789501190185,0.6383079886436462,0.0273239389061927,1.0,0.0,0.0,3.0,14.0,5.0,1.0,0.1875,0.1909291744232177,-7.365027904510498
VHMYRIWZTCFOPT-UHFFFAOYSA-N,VHMYRIWZTCFOPT,C[n+]1ccccc1/C=C1\Sc2ccccc2N1CCO,geom_drugs,True,batch4,-7.177933692932129,0.2568311393260956,2.834352970123291,3.785817623138428,2.0024592876434326,0.9337347745895386,1.0,1.0,0.75,1.0,1.9165539741516116,0.0,0.0,6.061039447784424,0.0,0.0,0.8788657784461975,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1426776647567749,-7.177933692932129
VHOGYURTWQBHIL-UHFFFAOYSA-N,VHOGYURTWQBHIL,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch4,-5.106709003448486,0.3611868321895599,0.3883777260780334,1.7998600006103516,3.248767375946045,0.7680573463439941,1.0,1.0,0.8421052694320679,0.0,2.438772439956665,0.0,0.0098122861236333,3.6104190349578857,0.6666245460510254,0.0102343140169978,0.2738483846187591,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.120742067694664,-5.106709003448486
VHTQLLPCPWSXGM-DHZHZOJOSA-N,VHTQLLPCPWSXGM,O=C(/C=C(/NCCO)C(F)(F)F)c1ccccc1,geom_drugs,True,batch4,-4.535271644592285,0.3217045068740845,3.253703117370605,2.852431297302246,2.4487175941467285,0.7814480066299438,0.9369208812713624,0.8195165395736694,0.6111111044883728,1.0,2.059620857238769,0.0,0.0027767308056354,5.363621234893799,0.4633717834949493,0.0089494194835424,0.2659326791763305,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.580495297908783,-4.535271644592285
VIKMQPPCYDUCPA-UHFFFAOYSA-N,VIKMQPPCYDUCPA,Cc1ccc(C=Nc2ccccc2C(N)=O)s1,geom_drugs,True,batch4,-5.951712608337402,0.3396698832511902,3.0482728481292725,3.813737154006958,1.7484208345413208,0.7770322561264038,1.0,0.8454599976539612,0.7058823704719543,1.0,1.7681665420532229,0.0,0.0,5.49477481842041,0.3293860554695129,0.0,0.8116917610168457,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1249054670333862,-5.951712608337402
VIKNJXKGJWUCNN-FOEMKWDFSA-N,VIKNJXKGJWUCNN,C#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C,geom_drugs,True,batch4,-4.71859884262085,0.2334102392196655,5.127333641052246,5.526817798614502,1.4566587209701538,1.0666667222976685,0.927312195301056,0.8714034557342529,0.4545454680919647,0.0,2.2470171451568604,0.0,0.0,9.669466972351074,0.0,0.0,0.5458001494407654,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.1758966296911239,-4.71859884262085
VIKNJXKGJWUCNN-UHFFFAOYSA-N,VIKNJXKGJWUCNN,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,geom_drugs,True,batch4,-4.669014930725098,0.2149006277322769,5.100503444671631,4.250741958618164,0.5926971435546875,1.0688172578811646,0.8535504341125488,0.7976417541503906,0.409090906381607,0.0,2.2752761840820312,0.0,0.0,8.476859092712402,0.4715967774391174,0.0,0.1256406754255294,0.0,0.0,4.0,16.0,1.0,0.0,0.0,0.1668526381254196,-4.669014930725098
VIKNJXKGJWUCNN-XGXHKTLJSA-N,VIKNJXKGJWUCNN,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,geom_drugs,True,batch4,-5.641843795776367,0.2515495717525482,2.4947094917297363,2.11700177192688,2.4312238693237305,1.067670226097107,1.0,1.0,0.7272727489471436,0.0,2.189011573791504,0.0,0.0,6.321107387542725,0.6522835493087769,0.0,0.5028695464134216,0.0,0.0,13.0,32.0,1.0,0.0,0.0,0.2169559597969055,-5.641843795776367
VILBQFBHVKCQIZ-UHFFFAOYSA-N,VILBQFBHVKCQIZ,Nc1ccccc1C(=O)NCc1ccc(F)cc1,geom_drugs,True,batch4,-5.678689002990723,0.3405853807926178,1.2033209800720217,2.5943617820739746,3.040710210800171,0.7887885570526123,1.0,1.0,0.8333333134651184,0.0,2.260692358016968,0.0,0.0,2.595335006713867,0.0,0.0,0.6315096616744995,1.0,0.3375366032123565,5.0,20.0,3.0,2.0,0.0,0.1469730585813522,-5.678689002990723
VITOPYUWSHTJCP-UHFFFAOYSA-O,VITOPYUWSHTJCP,Clc1ccc(OCC[NH+]2CCCCC2)c(Cl)c1,geom_drugs,True,batch4,-6.2598185539245605,0.3037693798542022,1.1697050333023071,2.750408411026001,2.9221746921539307,0.8757275938987732,1.0,1.0,0.8235294222831726,0.0,2.2968504428863525,0.0,0.0374345704913139,4.5949249267578125,0.0,0.1217774897813797,0.6856549382209778,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1520746946334839,-6.2598185539245605
VIXLZBJXIVPMEK-UHFFFAOYSA-N,VIXLZBJXIVPMEK,Cc1ccccc1P(=O)(CO)c1ccccc1C,geom_drugs,True,batch4,-5.044456481933594,0.2756803631782532,3.473538637161255,4.480161666870117,1.9071500301361084,0.878508985042572,1.0,0.9970521926879884,0.6666666865348816,1.0,1.7416101694107056,0.0,0.0,3.4947900772094727,0.7702746391296387,0.0,1.0,0.0,0.0,9.0,19.0,1.0,2.0,0.0,0.2841082513332367,-5.044456481933594
VIYPCMSAFNCFIA-GIDUJCDVSA-N,VIYPCMSAFNCFIA,Cc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)s1,geom_drugs,True,batch4,-5.539237022399902,0.3083988726139068,2.271512508392334,3.4736735820770264,2.299311637878418,0.8088028430938721,0.9699826836586,0.6719930768013,0.6470588445663452,1.0,1.9211955070495603,0.0,0.0,4.780887603759766,0.0,0.0,0.5002321600914001,0.0,0.0,1.0,12.0,3.0,0.0,0.0,0.1442763209342956,-5.539237022399902
VJBMKJWKMYENFL-BOPFTXTBSA-N,VJBMKJWKMYENFL,Cn1ccs/c1=N\C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-5.576675415039063,0.3078546822071075,1.738486886024475,2.80863356590271,3.0363881587982178,0.8437849283218384,1.0,0.9670400023460388,0.800000011920929,0.0,2.228970527648926,0.0,0.0099211689084768,4.430631160736084,0.0,0.0289749354124069,0.5426336526870728,0.0,0.0,1.0,17.0,4.0,1.0,0.0,0.1863095015287399,-5.576675415039063
VJFIHKGXUMESDD-FLIBITNWSA-N,VJFIHKGXUMESDD,O=c1/c(=C/c2ccc(O)cc2)sc2n1CCCN=2,geom_drugs,True,batch4,-6.562084197998047,0.3380274474620819,1.8222663402557373,3.1246471405029297,2.700212001800537,0.7921720147132874,1.0,0.9711086750030518,0.7777777910232544,0.0,2.3261258602142334,0.0,0.0,7.566394805908203,0.3593409359455108,0.0,0.8674021363258362,0.0,0.0,5.0,19.0,3.0,0.0,0.0,0.3220774531364441,-6.562084197998047
VJQYLJSMBWXGDV-UHFFFAOYSA-N,VJQYLJSMBWXGDV,Cc1ccc(NC(=O)c2snnc2C)cc1Cl,geom_drugs,True,batch4,-5.750091075897217,0.3371607065200805,3.058978796005249,3.691235065460205,1.4540746212005615,0.7802437543869019,1.0,0.9070757627487184,0.7058823704719543,1.0,2.054768323898315,0.0,0.0,4.4320878982543945,0.3786769807338714,0.0,0.7161955833435059,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1538412570953369,-5.750091075897217
VJSQZSFNIPMTTB-UHFFFAOYSA-N,VJSQZSFNIPMTTB,CC(C)(C)NC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C,geom_drugs,True,batch4,-3.58060359954834,0.2511261701583862,4.155787944793701,4.655090808868408,1.4421440362930298,1.0827813148498535,1.0,0.9014156460762024,0.5263158082962036,0.0,2.389141321182251,0.0,0.0,4.12436056137085,0.2045902907848358,0.0,0.6293050050735474,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1558395326137542,-3.58060359954834
VKHRSSMRHIWYOV-UHFFFAOYSA-N,VKHRSSMRHIWYOV,COc1cccc(NC(=S)Nc2cccnc2)c1,geom_drugs,True,batch4,-4.77416467666626,0.3063327968120575,3.2577271461486816,3.948870897293091,1.4643678665161133,0.8228530287742615,1.0,0.7716982960700989,0.6666666865348816,1.0,1.9624947309494016,0.0,0.0,4.355132102966309,0.3438352048397064,0.0,0.6153364777565002,0.0,0.0,4.0,15.0,3.0,3.0,0.0,0.160233661532402,-4.77416467666626
VKKXMHNPDFIXOK-UHFFFAOYSA-N,VKKXMHNPDFIXOK,O=c1c2c3c(sc2nc2n1CCCCC2)C(O)CCC3,geom_drugs,True,batch4,-6.686206817626953,0.2626369297504425,1.6584880352020264,1.1502699851989746,2.518101215362549,0.913118302822113,1.0,0.9929835200309752,0.800000011920929,1.0,1.7802941799163818,0.0,0.0,2.1277859210968018,0.5469570159912109,0.0,0.5233681201934814,0.0,0.0,4.0,17.0,4.0,0.0,0.0,0.216665506362915,-6.686206817626953
VKOVKFWGBYDDOC-UHFFFAOYSA-N,VKOVKFWGBYDDOC,Cc1cc(OCCn2ccnc2)cc(C)c1Cl,geom_drugs,True,batch4,-5.2890305519104,0.3347833454608917,1.373802900314331,1.5145039558410645,3.0130226612091064,0.8151111006736755,1.0,1.0,0.8823529481887817,1.0,1.901972413063049,0.0,0.0516874007880687,4.779929161071777,0.0,0.1929450333118438,0.5701913237571716,0.0,0.0,6.0,22.0,3.0,1.0,0.0,0.1350477188825607,-5.2890305519104
VKRGJCBOFMLDHI-UHFFFAOYSA-N,VKRGJCBOFMLDHI,CCc1cccc(C)c1NC(=O)c1cccnc1,geom_drugs,True,batch4,-5.015108108520508,0.2807661890983581,3.757256269454956,2.584928512573242,1.546634316444397,0.8334050178527832,0.92465478181839,0.7198113203048706,0.6111111044883728,1.0,1.964994430541992,0.0,0.0,2.145068645477295,0.6679580807685852,0.0,0.4506018459796905,1.0,0.9819389581680298,7.0,13.0,3.0,1.0,0.0,0.1916062980890274,-5.015108108520508
VKYCIFXDUIDZHB-UHFFFAOYSA-N,VKYCIFXDUIDZHB,O=C(CSC1=NCCS1)Nc1ccc(F)cc1,geom_drugs,True,batch4,-5.331191539764404,0.3407379686832428,2.4162511825561523,3.4566104412078857,2.219639301300049,0.7885878086090088,1.0,0.6979365348815918,0.7058823704719543,0.0,2.397035360336304,0.0,0.0,3.700521945953369,0.2956087589263916,0.0,1.0,0.0,0.0,6.0,14.0,3.0,1.0,0.0,0.1348972916603088,-5.331191539764404
VLBUUPJRYPTPGB-UHFFFAOYSA-N,VLBUUPJRYPTPGB,Cc1ccccc1C(NC(N)=O)c1ccccc1,geom_drugs,True,batch4,-5.875171661376953,0.3043726980686188,3.41922664642334,2.6886470317840576,1.661483645439148,0.8330322504043579,1.0,0.94516521692276,0.6111111044883728,2.0,1.8320966958999636,0.0,0.0323099307715892,4.2726640701293945,0.7839717268943787,0.0430786125361919,0.1689053177833557,2.0,1.9471999406814573,8.0,17.0,1.0,2.0,0.0,0.1797672808170318,-5.875171661376953
VLCRNWFGCCDJOF-UHFFFAOYSA-N,VLCRNWFGCCDJOF,O=C(NNc1ccc(Cl)cc1)c1sccc1Cl,geom_drugs,True,batch4,-6.294273853302002,0.3410216271877289,1.379036545753479,2.8366804122924805,2.60202431678772,0.7882150411605835,1.0,1.0,0.9411764740943908,0.0,2.161079406738281,0.0,0.0,1.7002911567687988,0.4052241146564483,0.0,0.5550654530525208,0.0,0.0,2.0,17.0,3.0,0.0,0.0,0.1818264722824096,-6.294273853302002
VLDUHXSPYHVBFK-UHFFFAOYSA-N,VLDUHXSPYHVBFK,COCCNC(=O)c1ccc2ccccc2n1,geom_drugs,True,batch4,-4.898982048034668,0.3586955070495605,1.535585880279541,3.0755906105041504,2.672340631484986,0.7656487226486206,1.0,1.0,0.8823529481887817,0.0,2.292938470840454,0.0,0.0,2.256716012954712,0.0,0.0,0.222143143415451,0.0,0.0,6.0,21.0,4.0,2.0,0.0,0.1341787278652191,-4.898982048034668
VLEIQGPILMTUBQ-UHFFFAOYSA-N,VLEIQGPILMTUBQ,O=C(NCc1ccccn1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch4,-6.219562530517578,0.3176967203617096,0.7194110751152039,2.2878313064575195,2.936927080154419,0.8207885026931763,1.0,1.0,0.8333333134651184,0.0,2.383865594863892,0.0,0.0,1.567206859588623,0.520168662071228,0.0,1.0,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.123826190829277,-6.219562530517578
VLHZIBFEGSXYNR-UHFFFAOYSA-N,VLHZIBFEGSXYNR,CSc1ccccc1NC(=S)NC1CCCC1,geom_drugs,True,batch4,-5.884894847869873,0.284665048122406,0.8454655408859253,2.542044878005981,3.056585788726806,0.8808315396308899,1.0,1.0,0.8823529481887817,0.0,2.278585195541382,0.0,0.0,2.741984367370605,0.0,0.0,0.895746111869812,0.0,0.0,7.0,22.0,2.0,2.0,0.0,0.4286770522594452,-5.884894847869873
VLKHCWKBVBYCPJ-UHFFFAOYSA-N,VLKHCWKBVBYCPJ,Cc1ccccc1C(=O)Nc1ccc(Br)cn1,geom_drugs,True,batch4,-5.333659648895264,0.3438755869865417,0.7987176775932312,1.63283371925354,3.3171067237854004,0.7844874262809753,1.0,1.0,0.9411764740943908,0.0,2.336275815963745,0.0,0.0,2.52648663520813,0.0,0.0,0.5512816905975342,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1717929691076278,-5.333659648895264
VLKRLGDNQLDSQU-UHFFFAOYSA-N,VLKRLGDNQLDSQU,CC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch4,-4.355278968811035,0.2607017457485199,0.6975123882293701,1.4860937595367432,2.97512435913086,0.9629820585250854,1.0,1.0,0.8636363744735718,0.0,2.199946403503418,0.0,0.0,2.546992063522339,0.0,0.0,0.2855979800224304,0.0,0.0,9.0,28.0,3.0,0.0,0.0,0.4811189770698547,-4.355278968811035
VLOJVJXHBMLTRV-UHFFFAOYSA-N,VLOJVJXHBMLTRV,CC1(C(=O)Nc2cccc3ccccc23)CC1(Br)Br,geom_drugs,True,batch4,-4.818177700042725,0.2284654825925827,4.038913249969482,4.22365665435791,0.7936358451843262,0.9226953387260436,0.9547739028930664,0.86733478307724,0.5789473652839661,3.0,1.969605088233948,0.0,0.0,5.360652446746826,0.4291154444217682,0.0,0.8323256969451904,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.1848452687263488,-4.818177700042725
VLTCMSGBAOGGPH-UHFFFAOYSA-N,VLTCMSGBAOGGPH,N#CCCn1c(C2CCCCC2)nc2ccccc21,geom_drugs,True,batch4,-4.759681701660156,0.3213281035423279,3.624737501144409,4.418187141418457,1.7882462739944458,0.8946236371994019,0.9943947792053224,0.8454599976539612,0.5789473652839661,1.0,1.9903764724731443,0.0,0.119265541434288,3.763633728027344,0.510734498500824,0.1291240006685257,1.0,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.1321098655462265,-4.759681701660156
VLUWXAXUFWOUPM-UHFFFAOYSA-N,VLUWXAXUFWOUPM,Cc1cc(NC(=O)CSc2ccccc2)no1,geom_drugs,True,batch4,-4.457052707672119,0.3373465836048126,2.5332727432250977,3.662951707839966,2.242100238800049,0.7795842289924622,0.958688735961914,0.6979365348815918,0.6470588445663452,0.0,2.2216930389404297,0.0,0.0,3.832733869552612,0.2751519381999969,0.0,0.195884957909584,0.0,0.0,3.0,14.0,4.0,2.0,0.0,0.1791842579841613,-4.457052707672119
VLZQFDDJCCNSCZ-UHFFFAOYSA-N,VLZQFDDJCCNSCZ,O=C1C=C(N2CCOCC2)CC(c2ccccc2)C1,geom_drugs,True,batch4,-6.471447467803955,0.2709932327270508,3.387484550476074,4.316079616546631,2.262076139450073,0.8896631002426147,1.0,1.0,0.6315789222717285,1.0,1.7683837413787842,0.0,0.0,4.6635613441467285,0.5320424437522888,0.0,1.0,0.0,0.0,4.0,21.0,0.0,2.0,0.0,0.1517944037914276,-6.471447467803955
VMAAKCPPRJKVBY-UHFFFAOYSA-N,VMAAKCPPRJKVBY,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCC3)cc1,geom_drugs,True,batch4,-4.725892543792725,0.2905336916446686,4.691366195678711,4.826791286468506,1.0913902521133425,0.8601863980293274,0.9711086750030518,0.9711086750030518,0.5263158082962036,0.0,2.301677703857422,0.0,0.0073897149413824,6.774245262145996,0.4563996493816376,0.1801692396402359,1.0,0.0,0.0,4.0,19.0,0.0,0.0,0.0,0.1170577257871627,-4.725892543792725
VMEQMOWKSWYWFT-UHFFFAOYSA-N,VMEQMOWKSWYWFT,Cc1cc(NC(=O)CC(F)(F)F)n(-c2ccccc2)n1,geom_drugs,True,batch4,-4.96591329574585,0.2703728079795837,4.4103546142578125,4.867287635803223,1.0651633739471436,0.8389390707015991,0.8564800024032593,0.6460495591163635,0.5,0.0,2.235323429107666,0.0,3.086771903326735e-05,7.909332275390625,0.337088793516159,0.007896414026618,0.7895125150680542,0.0,0.0,2.0,12.0,3.0,1.0,0.0,0.1317090392112732,-4.96591329574585
VMEUMBSFEHWEMB-UHFFFAOYSA-N,VMEUMBSFEHWEMB,C#CCn1ccc(O)c(Cc2ccccc2)c1=O,geom_drugs,True,batch4,-5.457449913024902,0.3184479475021362,1.9709748029708865,2.037748336791992,3.050199270248413,0.8052186369895935,1.0,1.0,0.7777777910232544,1.0,1.825912594795227,0.0,0.0,2.540804386138916,0.8761231303215027,0.0,0.502423107624054,1.0,0.6618395447731018,6.0,19.0,3.0,2.0,0.0,0.1485303491353988,-5.457449913024902
VMNUJZBAOUTBFJ-UHFFFAOYSA-N,VMNUJZBAOUTBFJ,Cc1ccc(C)c(NC(=O)C2CC3CCC2C3)c1,geom_drugs,True,batch4,-5.6519856452941895,0.2866391837596893,0.8923634886741638,1.4667867422103882,3.0534818172454834,0.8763584494590759,1.0,1.0,0.8888888955116272,0.0,2.1950347423553467,0.0,0.0,2.058647632598877,0.3103450536727905,0.0,1.0,0.0,0.0,6.0,28.0,2.0,1.0,0.0,0.1473117768764495,-5.6519856452941895
VMZVBRIIHDRYGK-UHFFFAOYSA-N,VMZVBRIIHDRYGK,CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch4,-3.501891613006592,0.2382197082042694,5.539865493774414,6.307271957397461,1.8348013162612915,1.0309391021728516,0.6897391080856323,0.6022999882698059,0.3157894611358642,0.0,2.284034967422486,0.0,0.1390182673931121,2.952871322631836,0.5832265019416809,0.1411571055650711,1.0,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.1250241696834564,-3.501891613006592
VNAMCINJFXCOSN-UHFFFAOYSA-N,VNAMCINJFXCOSN,Oc1c(CN2CCCCC2)cc(Br)c2cccnc12,geom_drugs,True,batch4,-4.260810852050781,0.2959950268268585,2.6611762046813965,2.2067646980285645,2.3786280155181885,0.9052616357803344,1.0,1.0,0.6842105388641357,0.0,2.2415807247161865,0.0,0.0461718142032623,1.4413442611694336,0.8714917898178101,0.1000416949391365,1.0,0.0,0.0,7.0,24.0,2.0,2.0,0.0,0.2309777289628982,-4.260810852050781
VNEVZWHHGRSVRH-UHFFFAOYSA-O,VNEVZWHHGRSVRH,C=CCC1(Nc2ccccc2)CC(C)[NH+](C)CC1C,geom_drugs,True,batch4,-6.11136531829834,0.2479251474142074,2.5148422718048096,3.939518213272095,2.276454210281372,0.9989390969276428,1.0,1.0,0.7368420958518982,1.0,2.049681663513184,0.0,0.0046742567792534,6.364203453063965,0.2872721254825592,0.1142356246709823,0.4191978573799133,0.0,0.0,6.0,27.0,1.0,1.0,0.0,0.2341944128274917,-6.11136531829834
VNJQNKZHKFEHID-UHFFFAOYSA-N,VNJQNKZHKFEHID,Cc1cc(C(=O)NNc2ccccc2F)no1,geom_drugs,True,batch4,-5.739419460296631,0.3983414769172668,0.8194421529769897,1.391400694847107,2.9722554683685303,0.71595698595047,1.0,0.918005645275116,0.9411764740943908,0.0,2.3302221298217773,0.0,0.0,0.6066399216651917,0.94292014837265,0.0,1.0,0.0,0.0,2.0,16.0,5.0,1.0,0.1193333342671394,0.1963941007852554,-5.739419460296631
VNLOWPWCLSIYRF-UHFFFAOYSA-N,VNLOWPWCLSIYRF,N#CC(C#N)=C1NC2(CCCCC2)Cc2ccccc21,geom_drugs,True,batch4,-5.604904651641846,0.2628454267978668,4.654616832733154,4.982372283935547,0.985167682170868,0.9124587774276732,1.0,0.9751774072647096,0.5,1.0,1.9083439111709597,0.0,0.0,5.660303115844727,0.0,0.0,0.5464110374450684,0.0,0.0,4.0,19.0,1.0,0.0,0.0,0.1632150411605835,-5.604904651641846
VNNBFGZHUISYGO-UHFFFAOYSA-N,VNNBFGZHUISYGO,O=S(=O)(c1ccc(F)cc1)N1CCc2ccccc2C1,geom_drugs,True,batch4,-5.915731906890869,0.2824239432811737,0.5938689112663269,2.275540828704834,3.038468599319458,0.8861361742019653,1.0,1.0,0.949999988079071,0.0,2.2259631156921387,0.0,0.0,2.445063352584839,0.0,0.0,0.91690593957901,0.0,0.0,10.0,25.0,3.0,0.0,0.0,0.165674552321434,-5.915731906890869
VNPKNUYNQGFDRW-UHFFFAOYSA-N,VNPKNUYNQGFDRW,Cc1ccnc(NC(=O)c2cc(F)c(F)cc2Cl)n1,geom_drugs,True,batch4,-5.60460901260376,0.341349333524704,0.2415991425514221,1.6804815530776978,3.290776014328003,0.7877849340438843,1.0,1.0,0.8947368264198303,0.0,2.501016616821289,0.0,0.0,1.3994200229644775,0.5971358418464661,0.0,0.7501450777053833,0.0,0.0,1.0,15.0,4.0,0.0,0.0,0.1788341701030731,-5.60460901260376
VOAMYKXXGQTSIZ-UHFFFAOYSA-N,VOAMYKXXGQTSIZ,Cc1nc(Cl)sc1C(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch4,-4.611878395080566,0.3226086497306824,2.7114102840423584,3.369804620742798,1.758441686630249,0.7876989245414734,0.9247748851776124,0.7814270853996277,0.6470588445663452,0.0,2.409194231033325,0.0,0.0,4.193905353546143,0.258585125207901,0.0,0.2705124318599701,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.146103098988533,-4.611878395080566
VOGWCIDQBLKVSL-UHFFFAOYSA-N,VOGWCIDQBLKVSL,O=C(NC(=S)N1CCCCCC1)c1ccccc1,geom_drugs,True,batch4,-5.133652687072754,0.2853899598121643,4.275514125823975,4.120157241821289,1.1714355945587158,0.8791684508323669,1.0,0.9014156460762024,0.6111111044883728,0.0,2.277238368988037,0.0,0.0,5.123784065246582,0.5323079824447632,0.0,0.6053051352500916,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.4968206286430359,-5.133652687072754
VOHKZXHEUJJDJW-UHFFFAOYSA-N,VOHKZXHEUJJDJW,CCCNS(=O)(=O)c1cccc2cccnc12,geom_drugs,True,batch4,-1.561862826347351,0.3438093662261963,3.4297049045562744,4.142522811889648,1.6958645582199097,0.784573495388031,1.0,0.7238799929618835,0.7058823704719543,0.0,2.1639435291290283,0.0,0.0,3.2989981174468994,0.0,0.0,0.754896342754364,0.0,0.0,2.0,15.0,4.0,0.0,0.0,0.159645602107048,-1.561862826347351
VOQKYYMMDXMDIG-YHYXMXQVSA-N,VOQKYYMMDXMDIG,O=C1NC(=S)S/C1=C\c1coc2ccccc2c1=O,geom_drugs,True,batch4,-5.974628925323486,0.3279153704643249,1.0913413763046265,1.460957646369934,2.980701446533203,0.8059641718864441,1.0,1.0,0.8421052694320679,0.0,2.284423351287842,0.0,0.0,4.067596435546875,0.5612481832504272,0.0,0.2677472531795501,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.2029377222061157,-5.974628925323486
VOTVZLZLBKYLNJ-UHFFFAOYSA-N,VOTVZLZLBKYLNJ,Nc1ncccc1OCc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch4,-5.3734660148620605,0.3747486770153045,2.580551862716675,3.1173572540283203,1.6593120098114014,0.7850609421730042,1.0,1.0,0.7647058963775635,0.0,2.2789175510406494,0.0,0.0695870444178581,4.790454864501953,0.6669310331344604,0.1309695988893509,1.0,1.0,0.3328479826450348,7.0,18.0,1.0,1.0,0.0,0.1381279975175857,-5.3734660148620605
VOXZDWNPVJITMN-UHFFFAOYSA-N,VOXZDWNPVJITMN,CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,geom_drugs,True,batch4,-5.861611366271973,0.2608111202716827,3.3711516857147217,2.9623377323150635,2.1990487575531006,0.9623512625694276,1.0,1.0,0.699999988079071,0.0,2.2295992374420166,0.0,0.0,8.72685432434082,0.2046329379081726,0.0,0.373303085565567,0.0,0.0,11.0,29.0,1.0,1.0,0.0,0.1667455434799194,-5.861611366271973
VPGMRSJOXHUOLH-UHFFFAOYSA-N,VPGMRSJOXHUOLH,Cc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCCC1,geom_drugs,True,batch4,-6.399926662445068,0.2979578971862793,0.8299570083618164,1.3300726413726809,3.0159130096435547,0.8929318785667419,1.0,1.0,0.8421052694320679,0.0,2.208149671554565,0.0,0.0405531786382198,3.513380527496338,0.0,0.0831223130226135,0.5006100535392761,0.0,0.0,3.0,24.0,3.0,2.0,0.0,0.2012970596551895,-6.399926662445068
VPOMHMPMXQICOT-UHFFFAOYSA-N,VPOMHMPMXQICOT,Cn1c(O)c(C2=c3ccccc3=NC2=O)[nH]c1=S,geom_drugs,True,batch4,-5.392005443572998,0.351763904094696,3.56990122795105,2.783031225204468,1.2080280780792236,0.7532902956008911,0.9724730849266052,0.7676295638084412,0.6666666865348816,1.0,1.8673219680786133,0.0,0.0,2.882746934890747,0.618746817111969,0.0,0.8113434314727783,0.0,0.0,3.0,13.0,3.0,2.0,0.1037999987602233,0.1877842098474502,-5.392005443572998
VPSYKLOMCHOCKO-UHFFFAOYSA-O,VPSYKLOMCHOCKO,Cc1cc(C)c(OCCCC[NH+](C)C)c(Br)c1,geom_drugs,True,batch4,-5.485799312591553,0.2595677673816681,1.0945289134979248,2.27551817893982,3.403805017471313,0.9372043013572692,1.0,1.0,0.7647058963775635,1.0,1.861154317855835,0.0,0.0079670045524835,6.096640586853027,0.0,0.129812017083168,1.0,0.0,0.0,5.0,24.0,1.0,1.0,0.0,0.214801624417305,-5.485799312591553
VPULOGSWHHBAOC-CHHVJCJISA-N,VPULOGSWHHBAOC,Cn1cc(C(=O)c2cccc(Cl)c2)cc1/C=N\O,geom_drugs,True,batch4,-6.081629276275635,0.379338651895523,0.5978698134422302,1.2146193981170654,2.9201231002807617,0.8069103956222534,1.0,1.0,0.8888888955116272,0.0,2.163557767868042,0.0,0.1157706156373024,3.624533653259277,0.8042922616004944,0.1211062222719192,0.9439660906791688,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.2070962190628051,-6.081629276275635
VPVICABXFJUQQC-UHFFFAOYSA-N,VPVICABXFJUQQC,O=C(C(Cl)Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch4,-5.391250133514404,0.3273971974849701,2.819329023361206,3.6396892070770255,1.9901186227798464,0.8150537610054016,1.0,0.99870365858078,0.7647058963775635,0.0,2.139166593551636,0.0,0.0129643883556127,5.762546062469482,0.0,0.1338893622159958,0.7923104166984558,0.0,0.0,2.0,19.0,3.0,1.0,0.0,0.1754696667194366,-5.391250133514404
VPWNQTHUCYMVMZ-UHFFFAOYSA-N,VPWNQTHUCYMVMZ,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,geom_drugs,True,batch4,-6.692288875579834,0.3685149848461151,0.1960497945547104,1.8987349271774288,3.359038591384888,0.7410752773284912,1.0,1.0,1.0,1.0,2.0858640670776367,0.0,0.0,5.252974033355713,0.4074383974075317,0.0,0.6672753095626831,0.0,0.0,6.0,20.0,4.0,2.0,0.2433333396911621,0.1416677236557006,-6.692288875579834
VQDSFRHUNMDDMH-UHFFFAOYSA-N,VQDSFRHUNMDDMH,CNC(=O)C1(C)C=CCN1C(=O)c1ccccc1,geom_drugs,True,batch4,-5.567526340484619,0.3140749037265777,2.908339500427246,4.211933612823486,2.392252206802368,0.8263225555419922,1.0,1.0,0.7777777910232544,0.0,2.2089436054229736,0.0,0.0,3.5576283931732178,0.0,0.0,0.5622368454933167,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1874879449605941,-5.567526340484619
VQIZBHKIVMCESZ-XNTDXEJSSA-N,VQIZBHKIVMCESZ,COc1ccc(Oc2ccccc2/C=N/O)cc1,geom_drugs,True,batch4,-5.69675350189209,0.3357505798339844,2.433943271636963,1.869520664215088,2.194680690765381,0.7980214953422546,1.0,0.9711086750030518,0.6666666865348816,1.0,1.8588606119155884,0.0,0.0268368739634752,5.783593654632568,0.5028740167617798,0.142382338643074,0.5588731169700623,0.0,0.0,1.0,19.0,2.0,3.0,0.0,0.1669048219919204,-5.69675350189209
VQNYYUJKRUVUGH-UHFFFAOYSA-N,VQNYYUJKRUVUGH,O=C1c2ccccc2NC(c2c(Cl)cccc2Cl)N1Cc1ccccc1,geom_drugs,True,batch4,-5.122409820556641,0.2401823103427887,2.98005747795105,4.172469139099121,2.2677552700042725,1.1612616777420044,1.0,1.0,0.692307710647583,1.0,2.029827356338501,0.0,0.0,2.2183189392089844,0.2133694291114807,0.0,0.4666110277175903,0.0,0.0,9.0,23.0,3.0,2.0,0.0,0.6146028637886047,-5.122409820556641
VRBGIZXUPCLQHF-UHFFFAOYSA-O,VRBGIZXUPCLQHF,Clc1ccc(OCC#CC[NH+]2CCCC2)cc1,geom_drugs,True,batch4,-5.148510456085205,0.3165952563285827,1.4115921258926392,3.032029390335083,2.8019919395446777,0.8431541323661804,1.0,0.9711086750030518,0.7058823704719543,0.0,2.1879143714904785,0.0,0.0285320319235324,5.193469524383545,0.1659233570098877,0.1541081964969635,0.9689990282058716,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.2112920582294464,-5.148510456085205
VRFNKUOQTCPCDD-UHFFFAOYSA-N,VRFNKUOQTCPCDD,O=C(Nc1ccc2c(c1)OCCO2)c1ccoc1,geom_drugs,True,batch4,-5.888050079345703,0.3548158407211303,3.164290428161621,4.138576030731201,2.602849006652832,0.7490466237068176,0.9709548354148864,0.7716982960700989,0.6111111044883728,1.0,2.0155069828033447,0.0,0.0,5.882474899291992,0.1870510131120681,0.0,0.7977545261383057,0.0,0.0,3.0,15.0,3.0,3.0,0.0070000002160668,0.1452033519744873,-5.888050079345703
VRQWLIGTBWLJSB-UHFFFAOYSA-N,VRQWLIGTBWLJSB,c1ccc2c(c1)COC(CN1CCCCC1)OC2,geom_drugs,True,batch4,-6.082274913787842,0.3330364823341369,1.149747014045715,0.9920434951782228,2.758162498474121,0.869218647480011,1.0,1.0,0.7777777910232544,0.0,2.35551118850708,0.0,0.0957431644201278,2.193042039871216,0.8780133128166199,0.1233665868639946,1.0,1.0,0.3979881703853607,10.0,24.0,3.0,3.0,0.0,0.1415058225393295,-6.082274913787842
VSMZCVPZSMWZIM-UHFFFAOYSA-N,VSMZCVPZSMWZIM,O=S(=O)(c1ccc(F)cc1)N1CN2CCN(C2)C1,geom_drugs,True,batch4,-7.089876174926758,0.3893010020256042,0.2658897638320923,1.8465064764022827,3.405359506607056,0.7980214953422546,1.0,1.0,1.0,1.0,1.9668965339660645,0.0,0.1458378434181213,2.551851987838745,0.8876922726631165,0.1619875282049179,0.4487035274505615,1.0,0.9146963357925416,12.0,26.0,5.0,1.0,0.0,0.1642125248908996,-7.089876174926758
VSNLGZJCMQXKOZ-UHFFFAOYSA-N,VSNLGZJCMQXKOZ,O=C1CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc2N1,geom_drugs,True,batch4,-5.810596942901611,0.2729096710681915,2.710524082183838,3.85109806060791,2.690804481506348,0.9201433658599854,1.0,0.998313307762146,0.6800000071525574,0.0,2.1499810218811035,0.0,0.0053412928245961,1.6161257028579712,0.3691885471343994,0.0100004710257053,0.232870265841484,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1500216424465179,-5.810596942901611
VSUPXUIIYYFQDG-UHFFFAOYSA-N,VSUPXUIIYYFQDG,COC(=O)c1ccc(CN2CCCCC2)cc1,geom_drugs,True,batch4,-5.750698566436768,0.3258871138095855,0.7756748795509338,2.345215320587158,3.010258436203003,0.826867401599884,1.0,1.0,0.8235294222831726,0.0,2.3025457859039307,0.0,0.0270284432917833,1.8607128858566284,0.0,0.0846444442868232,1.0,0.0,0.0,3.0,22.0,3.0,2.0,0.0,0.1369260400533676,-5.750698566436768
VSXSGRCNEZXNPV-UHFFFAOYSA-N,VSXSGRCNEZXNPV,Fc1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1,geom_drugs,True,batch4,-4.915097236633301,0.2785039246082306,2.6377978324890137,3.7683839797973633,2.6898674964904785,0.8722867369651794,1.0,0.7704821825027466,0.6315789222717285,1.0,1.8914175033569336,0.0,0.0,3.840752363204956,0.0,0.0,0.446591854095459,0.0,0.0,6.0,14.0,2.0,2.0,0.0,0.5593376159667969,-4.915097236633301
VTCMASJGIFDBDF-UHFFFAOYSA-N,VTCMASJGIFDBDF,O=C(NNc1c(Cl)cc(Cl)cc1Cl)C1CCC1,geom_drugs,True,batch4,-5.72089958190918,0.3122054934501648,2.8042683601379395,3.773541450500488,1.981822490692139,0.8292472958564758,1.0,0.8592575192451477,0.7058823704719543,0.0,2.1776130199432373,0.0,0.0,3.2272934913635254,0.0,0.0,0.8895963430404663,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1411089599132537,-5.72089958190918
VTCNQCNGFQNSAO-UHFFFAOYSA-N,VTCNQCNGFQNSAO,O=C(COc1ccccc1)Nc1cccc(F)c1,geom_drugs,True,batch4,-5.398240089416504,0.3506380915641784,1.7957026958465576,3.292986869812012,2.6787588596343994,0.7757992744445801,1.0,0.94516521692276,0.7222222089767456,0.0,2.3586843013763428,0.0,0.0,3.2751245498657227,0.0,0.0,0.7301212549209595,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1832036674022674,-5.398240089416504
VTEXVGQDUYFTHA-UHFFFAOYSA-N,VTEXVGQDUYFTHA,CCNc1cc(S(=O)(=O)C(F)(F)F)ccc1N,geom_drugs,True,batch4,-6.9195556640625,0.3535622656345367,2.0881094932556152,1.5414482355117798,2.072389602661133,0.7468673586845398,0.9455518126487732,0.7461751699447632,0.7647058963775635,1.0,1.9157947301864624,0.0,0.0074114776216447,2.246579647064209,0.0,0.0186049863696098,0.7993340492248535,0.0,0.0,1.0,13.0,2.0,2.0,0.101583331823349,0.1833103746175766,-6.9195556640625
VTLHUCDLENWPBT-UHFFFAOYSA-O,VTLHUCDLENWPBT,CC1CC(OC(=O)c2ccccc2)CC(C)[NH+]1C,geom_drugs,True,batch4,-5.951170921325684,0.3000878989696502,1.3898590803146362,0.9472898840904236,2.6102306842803955,0.8970322608947754,1.0,1.0,0.8333333134651184,0.0,2.290006160736084,0.0,0.04874187707901,1.8671871423721316,0.7162638902664185,0.0759926065802574,0.259203553199768,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.1379482001066208,-5.951170921325684
VTPWVJKCEJYNBZ-UHFFFAOYSA-N,VTPWVJKCEJYNBZ,O=C(Nc1nccs1)C1(c2ccc(Cl)cc2)CC1,geom_drugs,True,batch4,-4.595744609832764,0.282851904630661,3.3408432006835938,3.360159158706665,1.2947591543197632,0.8308243751525879,0.8865653276443481,0.59416264295578,0.6111111044883728,0.0,2.256375789642334,0.0,0.0,3.666683435440064,0.3713979721069336,0.0,0.5746378302574158,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.1362195909023285,-4.595744609832764
VTRUQDDSWNCNSP-UHFFFAOYSA-N,VTRUQDDSWNCNSP,C=CCN1C(=O)CSC1=Nc1ccc(O)cc1,geom_drugs,True,batch4,-5.47160005569458,0.3626064658164978,2.46931529045105,3.656714677810669,2.3523919582366943,0.7751971483230591,1.0,0.86733478307724,0.8235294222831726,2.0,1.9936121702194212,0.0,0.0699879452586174,3.853564739227295,0.4755134284496307,0.0778753757476806,0.8899899125099182,1.0,0.6916868686676025,9.0,15.0,3.0,1.0,0.0,0.0984143242239952,-5.47160005569458
VTTVSXRLXLDZGK-UHFFFAOYSA-N,VTTVSXRLXLDZGK,COc1ccc2ccccc2c1CN1CCN(C)CC1,geom_drugs,True,batch4,-3.862708568572998,0.3100308179855346,4.226603984832764,5.388947010040283,2.303946018218994,0.9588530659675598,1.0,0.8535974025726318,0.5,0.0,2.392068862915039,0.0,0.1079917028546333,2.4020440578460693,0.7589092254638672,0.1266259849071502,1.0,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.0760504305362701,-3.862708568572998
VUCIRFOFGHHABW-UHFFFAOYSA-N,VUCIRFOFGHHABW,Cc1ccccc1NC(=O)Nc1cnccn1,geom_drugs,True,batch4,-5.50710391998291,0.3781158924102783,2.808886766433716,3.84747314453125,2.580254554748535,0.7398709654808044,1.0,0.7716982960700989,0.6470588445663452,1.0,1.9631868600845337,0.0,0.0191799625754356,3.927057266235352,0.0,0.0437795296311378,0.599391758441925,0.0,0.0,4.0,15.0,3.0,1.0,0.0690999999642372,0.1748403906822204,-5.50710391998291
VUEDMBIRWSCWQO-UHFFFAOYSA-N,VUEDMBIRWSCWQO,S=C(NCc1ccccc1)NN1CCOCC1,geom_drugs,True,batch4,-5.695917129516602,0.3017702102661133,3.023587226867676,4.1623077392578125,1.9562026262283323,0.8299354910850525,1.0,0.7716982960700989,0.6470588445663452,1.0,1.9533096551895144,0.0,0.0,5.97551965713501,0.0,0.0,0.289709597826004,0.0,0.0,7.0,15.0,2.0,1.0,0.0,0.1633844524621963,-5.695917129516602
VUPPWOJQLPSRPQ-UHFFFAOYSA-N,VUPPWOJQLPSRPQ,CC(CC(=O)Nc1ccncc1)c1ccccc1,geom_drugs,True,batch4,-6.163253784179688,0.2996734380722046,1.478432297706604,2.6078085899353027,3.031590461730957,0.8332903385162354,1.0,1.0,0.7777777910232544,1.0,1.9919837713241575,0.0,0.0,3.0572688579559326,0.0,0.0,0.6885824799537659,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.2089825272560119,-6.163253784179688
VUTOAGXYGNXWOI-WYMLVPIESA-N,VUTOAGXYGNXWOI,C/C(=C\c1ccccc1)CN1CCN(C)CC1,geom_drugs,True,batch4,-5.972733497619629,0.3482804596424103,1.849409818649292,3.0708022117614746,2.4941868782043457,0.8705949783325195,1.0,1.0,0.7058823704719543,0.0,2.302806854248047,0.0,0.1310724765062332,3.6060516834259033,0.4754960238933563,0.1365881115198135,1.0,0.0,0.0,2.0,24.0,1.0,1.0,0.0,0.1747631430625915,-5.972733497619629
VUVAQYBZVTZGOT-UHFFFAOYSA-N,VUVAQYBZVTZGOT,Cc1ccc(CNC(=O)Cn2cccc2)cc1,geom_drugs,True,batch4,-5.581075191497803,0.3327681124210357,0.660478413105011,1.5155184268951416,3.1065025329589844,0.7992544770240784,1.0,1.0,0.8235294222831726,0.0,2.2780747413635254,0.0,0.0,2.0667595863342285,0.3285320103168487,0.0,0.8078751564025879,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.1684524863958358,-5.581075191497803
VVHPUMNUAYHQIT-UHFFFAOYSA-N,VVHPUMNUAYHQIT,CC1C(=O)Nc2ccccc2N1C(=O)c1ccccc1,geom_drugs,True,batch4,-3.366921186447144,0.2224819958209991,4.714339256286621,3.958042621612549,0.9913588166236876,0.8639426231384277,0.7198113203048706,0.7198113203048706,0.4000000059604645,0.0,2.2405014038085938,0.0,0.0,3.515826940536499,0.6053846478462219,0.0,0.2967451214790344,0.0,0.0,5.0,13.0,0.0,0.0,0.0,0.2244624346494674,-3.366921186447144
VVNHNVPAMXLJOR-UHFFFAOYSA-N,VVNHNVPAMXLJOR,CCC1ON(C(C)C)C2c3nc4ccccc4n3CC12,geom_drugs,True,batch4,-6.143670082092285,0.2944605648517608,3.6045868396759033,4.606313228607178,2.0942530632019043,0.9333906769752502,1.0,0.9192217588424684,0.6000000238418579,1.0,2.087563991546631,0.0,0.0834296941757202,3.995941162109375,0.0538067184388637,0.1954944431781768,0.3847818076610565,0.0,0.0,6.0,17.0,2.0,0.0,0.0,0.114529550075531,-6.143670082092285
VVSIWXOUQGWQBU-UHFFFAOYSA-N,VVSIWXOUQGWQBU,CC1CCCN(C(=O)Nc2ccc(Br)cc2Cl)C1,geom_drugs,True,batch4,-6.099461078643799,0.2959183752536773,1.0325270891189575,2.570758104324341,2.7646961212158203,0.9012759923934937,1.0,1.0,0.8888888955116272,0.0,2.349139451980591,0.0,0.0429086461663246,3.337747812271118,0.4068022072315216,0.0431126728653907,0.8216547966003418,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.1634082049131393,-6.099461078643799
VWZFEBQBSWOAPD-XVNBXDOJSA-N,VWZFEBQBSWOAPD,O=C(/C=C/c1ccc(F)cc1)c1cc(Br)ccc1O,geom_drugs,True,batch4,-5.310516834259033,0.3046599924564361,0.9156593680381776,1.5134985446929932,3.2201457023620605,0.8416057229042053,1.0,1.0,0.7894737124443054,0.0,2.311741352081299,0.0,0.0,3.047872543334961,0.0,0.0,0.2109338194131851,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1607090830802917,-5.310516834259033
VXAAWSLWTMADMU-UHFFFAOYSA-N,VXAAWSLWTMADMU,CC1(C)C(c2ccccn2)=[N+]([O-])C(C)(C)N1O,geom_drugs,True,batch4,-8.033012390136719,0.3230625987052917,0.6480845808982849,1.5920121669769287,3.290675163269043,0.7988530397415161,1.0,1.0,1.0,1.0,1.994384527206421,0.0,0.0,3.150543451309204,0.4973397850990295,0.0,0.8475394248962402,0.0,0.0,9.0,25.0,5.0,2.0,0.0405000001192092,0.1686186790466308,-8.033012390136719
VXBAJLGYBMTJCY-NSCUHMNNSA-N,VXBAJLGYBMTJCY,CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1,geom_drugs,True,batch4,-3.647840023040772,0.14885975420475,6.697387218475342,7.404373645782471,1.4795639514923096,1.263168454170227,0.6201061010360718,0.6201061010360718,0.25,1.0,1.8089362382888796,0.0,0.0084929773584008,6.437958240509033,0.3812847137451172,0.116784781217575,0.9572161436080932,0.0,0.0,3.0,11.0,0.0,2.0,0.0,0.5421769022941589,-3.647840023040772
VXDDKTYZGHBVBF-UHFFFAOYSA-N,VXDDKTYZGHBVBF,COc1ccc2c(C)cc(N3CCOCC3)nc2c1,geom_drugs,True,batch4,-4.183401107788086,0.3056758046150207,3.537877321243286,4.4176836013793945,1.7113792896270752,0.8694193363189697,1.0,0.9970521926879884,0.6842105388641357,0.0,2.2889962196350098,0.0,0.0351547114551067,4.704155445098877,0.1461169421672821,0.123782604932785,1.0,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1240821257233619,-4.183401107788086
VXHSJMXTRBPMIZ-UHFFFAOYSA-N,VXHSJMXTRBPMIZ,CC(C)c1ccccc1NC(=O)c1cnccn1,geom_drugs,True,batch4,-4.890379428863525,0.2700482010841369,3.157845497131348,3.779664278030396,1.5352281332015991,0.8167741894721985,0.8386269807815552,0.5722878575325012,0.5555555820465088,1.0,2.0723164081573486,0.0,0.0,3.6346302032470703,0.3351396024227142,0.0,0.7705200910568237,0.0,0.0,4.0,11.0,4.0,1.0,0.0,0.1987238824367523,-4.890379428863525
VXMGHOXIMHFUGU-UHFFFAOYSA-N,VXMGHOXIMHFUGU,CC(=O)Cc1nsc(Nc2ccc(F)cc2)n1,geom_drugs,True,batch4,-5.855733871459961,0.3646372258663177,2.236148834228516,3.672398328781128,2.251627922058105,0.7458637952804565,0.9999479055404664,0.6460495591163635,0.7058823704719543,1.0,2.083876848220825,0.0,0.0,3.3190503120422363,0.4196160733699798,0.0,0.9025493264198304,0.0,0.0,2.0,12.0,4.0,1.0,0.0,0.2041532695293426,-5.855733871459961
VXVLKNJPTKDNCL-UHFFFAOYSA-N,VXVLKNJPTKDNCL,O=C(Nc1ccc(F)c(F)c1)NC1CCCCC1,geom_drugs,True,batch4,-5.530209064483643,0.3419045209884643,2.62468695640564,3.488731384277344,2.163769483566284,0.8131039142608643,1.0,0.9751774072647096,0.6666666865348816,0.0,2.1210851669311523,0.0,0.042225033044815,2.9623517990112305,0.5788799524307251,0.0428254418075084,0.737916111946106,0.0,0.0,9.0,21.0,3.0,2.0,0.0,0.1310428082942962,-5.530209064483643
VXWYBVBPDPPDFM-UHFFFAOYSA-N,VXWYBVBPDPPDFM,Cc1ccc(Cl)cc1N1CCN(c2cccc[n+]2C)CC1,geom_drugs,True,batch4,-6.904777050018311,0.2542856633663177,1.78732430934906,3.35642147064209,2.5892608165740967,1.0158566236495972,1.0,1.0,0.7142857313156128,0.0,2.2936851978302,0.0,0.0,1.6631211042404177,0.4613085091114044,0.0,1.0,0.0,0.0,6.0,29.0,3.0,1.0,0.0,0.1562622636556625,-6.904777050018311
VYIHHMUNGUOLCK-UHFFFAOYSA-O,VYIHHMUNGUOLCK,COc1ccc(C2=CSC3=NCC[NH+]23)cc1OC,geom_drugs,True,batch4,-5.990285873413086,0.3381595015525818,2.7476003170013428,2.4439568519592285,2.4466712474823,0.8287885189056396,1.0,0.8454599976539612,0.6666666865348816,0.0,2.3204832077026367,0.0,0.0570285208523273,3.2951979637146,0.0,0.1143157482147216,0.1167573407292366,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.233756348490715,-5.990285873413086
VYLRJIIPJWFUKD-UHFFFAOYSA-N,VYLRJIIPJWFUKD,O=C(NCc1cccc(Cl)c1)c1ccncc1,geom_drugs,True,batch4,-5.768778800964356,0.3555379509925842,0.5513437986373901,2.2534167766571045,3.111101150512696,0.7696057558059692,1.0,1.0,0.9411764740943908,0.0,2.421347618103028,0.0,0.0,3.279481649398804,0.0,0.0,0.5868038535118103,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.1165477484464645,-5.768778800964356
VYUAXTGLQIMMTR-JXMROGBWSA-N,VYUAXTGLQIMMTR,N#C/C(=C\c1ccccc1Br)C(=O)NC1CC1,geom_drugs,True,batch4,-5.814182281494141,0.3315948247909546,0.5498480796813965,1.942345380783081,3.188129186630249,0.8008602261543274,1.0,1.0,0.9411764740943908,0.0,2.338296890258789,0.0,0.0,1.5522010326385498,0.6001500487327576,0.0,0.7514698505401611,1.0,0.7250622510910034,6.0,19.0,3.0,1.0,0.0,0.1721177697181701,-5.814182281494141
VYVIOMGTYOZNCW-UHFFFAOYSA-N,VYVIOMGTYOZNCW,Cc1ccc(C(=O)NCCc2ccccc2)cc1,geom_drugs,True,batch4,-5.114995956420898,0.2994386851787567,0.9825398921966552,2.5397703647613525,3.095198154449463,0.8507813811302185,1.0,1.0,0.7777777910232544,0.0,2.266209840774536,0.0,0.0,1.4728446006774902,0.5461486577987671,0.0,1.0,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1317761540412902,-5.114995956420898
VZEZYSBDXWJYMQ-UHFFFAOYSA-N,VZEZYSBDXWJYMQ,Fc1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch4,-5.628955841064453,0.2883172035217285,1.8640446662902832,3.0133066177368164,2.756409168243408,0.8726881742477417,1.0,0.9427480697631836,0.7368420958518982,0.0,2.190032720565796,0.0,0.0,3.126854419708252,0.0,0.0,0.2689544260501861,0.0,0.0,4.0,15.0,2.0,2.0,0.0,0.5152958631515503,-5.628955841064453
VZPMYINTAPHAAE-UHFFFAOYSA-N,VZPMYINTAPHAAE,CSC1=NCCN1C(=O)COc1ccccc1,geom_drugs,True,batch4,-5.157456398010254,0.3697389662265777,1.2579305171966553,1.3779891729354858,2.7799689769744877,0.7985950112342834,1.0,0.9711086750030518,0.8823529481887817,0.0,2.2479710578918457,0.0,0.0810818672180175,2.845602512359619,0.7301842570304871,0.0836681872606277,0.5569899678230286,0.0,0.0,5.0,19.0,4.0,1.0,0.0,0.1536228060722351,-5.157456398010254
VZSSZJYATKYRAM-NTCAYCPXSA-N,VZSSZJYATKYRAM,CC(C)(O)/C=C1/Oc2ccccc2C1N1CCCCC1,geom_drugs,True,batch4,-4.739186763763428,0.2512018382549286,4.020068168640137,4.558980464935303,1.5200116634368896,0.964243710041046,0.962864339351654,0.8454599976539612,0.550000011920929,0.0,2.20436954498291,0.0,0.0,7.16658878326416,0.0,0.0,1.0,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1736910790205001,-4.739186763763428
WAKQZUJXHQHOEF-UHFFFAOYSA-N,WAKQZUJXHQHOEF,Cc1cc(NC(=O)Nc2ccc(F)cc2)no1,geom_drugs,True,batch4,-4.700313568115234,0.4029021561145782,2.737089872360229,3.8677704334259033,1.9453654289245603,0.7107957005500793,0.9682974219322203,0.6201061010360718,0.7058823704719543,0.0,2.1199276447296143,0.0,0.0190616734325885,3.884909868240357,0.2174744755029678,0.0428669974207878,0.3472420573234558,0.0,0.0,3.0,11.0,5.0,1.0,0.1193333342671394,0.1541004925966262,-4.700313568115234
WAWNMFNYLJBGRI-UHFFFAOYSA-N,WAWNMFNYLJBGRI,O=C(NC1CCCc2ccccc21)c1ccccn1,geom_drugs,True,batch4,-5.081037521362305,0.2874890267848968,3.189415693283081,4.284507751464844,2.334580659866333,0.8543655872344971,1.0,0.8195165395736694,0.6315789222717285,1.0,2.017810344696045,0.0,0.0,3.3830695152282715,0.0,0.0,0.2951682507991791,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1918094158172607,-5.081037521362305
WBBBAKZXAZHXDY-UHFFFAOYSA-N,WBBBAKZXAZHXDY,Cc1nnc2ccc(N3CCN(C)CC3)nn12,geom_drugs,True,batch4,-6.270833969116211,0.3978423178195953,1.993852138519287,3.207067489624023,2.6346821784973145,0.7735913991928101,1.0,1.0,0.7647058963775635,0.0,2.3158695697784424,0.0,0.1010314375162124,2.0641534328460693,0.7881065607070923,0.1394865959882736,0.4811676740646362,1.0,0.5210574269294739,7.0,22.0,4.0,2.0,0.0,0.1180246174335479,-6.270833969116211
WBCBZGFQMFVHQN-UHFFFAOYSA-N,WBCBZGFQMFVHQN,CNC(=O)c1oc(-c2ccc(Cl)cc2)nc1C,geom_drugs,True,batch4,-5.46298360824585,0.3587414026260376,2.379179716110229,1.9798383712768557,2.1196577548980717,0.7655913829803467,1.0,0.8714034557342529,0.7647058963775635,0.0,2.332000732421875,0.0,0.0,3.205408334732056,0.0,0.0,0.2357651442289352,0.0,0.0,7.0,16.0,4.0,2.0,0.0,0.1331264972686767,-5.46298360824585
WBLAHBMTWKXFAB-UHFFFAOYSA-N,WBLAHBMTWKXFAB,Cn1nccc1NC(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch4,-4.156515598297119,0.3705950081348419,2.871779441833496,3.777077198028565,1.705696702003479,0.7593405246734619,0.9520095586776732,0.598231315612793,0.6470588445663452,0.0,2.3080039024353027,0.0,0.0418458394706249,3.5241775512695312,0.3689760267734527,0.0429598167538642,0.3715269565582275,0.0,0.0,9.0,12.0,5.0,1.0,0.0,0.1361317187547683,-4.156515598297119
WBTXISAGTSSXRS-UHFFFAOYSA-N,WBTXISAGTSSXRS,CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,geom_drugs,True,batch4,-6.052100658416748,0.2447206526994705,3.371388435363769,4.217005252838135,1.9951395988464355,0.8949103951454163,0.8951099514961243,0.7461751699447632,0.6000000238418579,1.0,1.989015221595764,0.0,0.0044271419756114,1.2815523147583008,0.6786544919013977,0.0111102107912302,1.0,0.0,0.0,5.0,13.0,2.0,2.0,0.0,0.2817759811878204,-6.052100658416748
WBWOCESQUHPFNS-UHFFFAOYSA-O,WBWOCESQUHPFNS,c1ccc(CN2CC[NH+](c3ncccn3)CC2)nc1,geom_drugs,True,batch4,-5.486416816711426,0.3279318511486053,2.6881253719329834,4.110025405883789,2.5052711963653564,0.8721147179603577,1.0,0.9014156460762024,0.6315789222717285,0.0,2.315284013748169,0.0,0.0874393135309219,4.48252534866333,0.3714628219604492,0.1319156736135482,0.8767166137695312,0.0,0.0,5.0,20.0,4.0,1.0,0.0,0.1322374939918518,-5.486416816711426
WBWWSWMRKDXLHF-UHFFFAOYSA-N,WBWWSWMRKDXLHF,O=C(NCc1ccc(Cl)cc1)c1cnccn1,geom_drugs,True,batch4,-5.559984683990479,0.3669774532318115,1.0514642000198364,1.6019569635391235,3.089022397994995,0.7553548216819763,1.0,0.9670400023460388,0.8823529481887817,0.0,2.387125968933105,0.0,0.0,2.460817575454712,0.0,0.0,0.4068756699562073,0.0,0.0,4.0,17.0,4.0,1.0,0.0,0.1302028447389602,-5.559984683990479
WCCIBIZFOPWBQS-UHFFFAOYSA-N,WCCIBIZFOPWBQS,O=C(NNC1=NCCCCC1)c1ccccc1,geom_drugs,True,batch4,-6.0847578048706055,0.3523822426795959,1.4106693267822266,2.8657360076904297,2.567067623138428,0.8002007007598877,1.0,1.0,0.8823529481887817,0.0,2.386305809020996,0.0,0.0451254174113273,4.672039985656738,0.0,0.1551385223865509,0.379155695438385,0.0,0.0,5.0,19.0,4.0,0.0,0.0,0.1674813479185104,-6.0847578048706055
WCNIBGQVBLNZQC-UHFFFAOYSA-N,WCNIBGQVBLNZQC,CC(C)C(=O)NN1c2ccccc2CCc2ccccc21,geom_drugs,True,batch4,-4.63095235824585,0.212604209780693,4.491623401641846,4.988959312438965,1.3191163539886477,0.9744802713394164,0.8549617528915405,0.6501182317733765,0.4285714328289032,1.0,2.094141721725464,0.0,0.0,3.36220383644104,0.4380238056182861,0.0,0.6790987849235535,0.0,0.0,7.0,14.0,3.0,0.0,0.0,0.1414079666137695,-4.63095235824585
WCPHOHCVISFQHF-UHFFFAOYSA-N,WCPHOHCVISFQHF,O=C(CCN1CCCC1)Nc1cccc(Br)c1,geom_drugs,True,batch4,-5.310823917388916,0.3141393065452575,1.3200265169143677,2.722521543502808,2.7367985248565674,0.8471684455871582,1.0,1.0,0.7647058963775635,0.0,2.259451389312744,0.0,0.0281868558377027,0.7316008806228638,0.9141606688499452,0.129295989871025,1.0,0.0,0.0,12.0,23.0,3.0,2.0,0.0,0.1393235325813293,-5.310823917388916
WDAXXYKTDXPPTP-UHFFFAOYSA-N,WDAXXYKTDXPPTP,Cn1cccc1C(=O)C(=O)Nc1ccccc1,geom_drugs,True,batch4,-6.05772590637207,0.3741636276245117,1.0746169090270996,2.6799209117889404,3.016195058822632,0.7464659214019775,1.0,1.0,0.8823529481887817,0.0,2.3783278465271,0.0,0.0,2.836050510406494,0.0,0.0,0.5084061026573181,0.0,0.0,2.0,19.0,4.0,1.0,0.0,0.2015456110239029,-6.05772590637207
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WDGAFIUVLUWDTP-UHFFFAOYSA-N,WDGAFIUVLUWDTP,CCC1(C)OC(=O)N2CCc3c(C)[nH]c4c(C)ccc(c34)C21C,geom_drugs,True,batch4,-3.229575634002685,0.1379554122686386,6.114385604858398,5.890500545501709,0.5577558875083923,1.0717419385910034,0.5859652161598206,0.4985260963439941,0.260869562625885,1.0,1.847684383392334,0.0,9.06887071323581e-05,7.883731842041016,0.0,0.0436918288469314,1.0,0.0,0.0,4.0,10.0,1.0,1.0,0.0,0.32992684841156,-3.229575634002685
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WFMGGGPNXVDXCS-UHFFFAOYSA-N,WFMGGGPNXVDXCS,CCn1ccnc1C(O)c1ccccc1OC,geom_drugs,True,batch4,-5.705718517303467,0.3385670483112335,0.6919138431549072,2.3139097690582275,3.172335624694824,0.7914552092552185,1.0,1.0,1.0,0.0,2.1393251419067383,0.0,0.0,2.625507116317749,0.0677047297358512,0.0,1.0,1.0,0.2701708078384399,9.0,27.0,4.0,3.0,0.0,0.1257270127534866,-5.705718517303467
WFNAKBGANONZEQ-SFHVURJKSA-N,WFNAKBGANONZEQ,CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch4,-4.597843170166016,0.3140282928943634,3.8735876083374015,4.289517879486084,1.3686890602111816,1.0258924961090088,0.9945148825645448,0.9070757627487184,0.523809552192688,0.0,2.130415916442871,0.0,0.1374386996030807,3.361973285675049,0.6498048305511475,0.1383431106805801,1.0,0.0,0.0,6.0,16.0,1.0,1.0,0.0,0.2524837255477905,-4.597843170166016
WFNAKBGANONZEQ-UHFFFAOYSA-O,WFNAKBGANONZEQ,CN1CC[NH+](C(c2ccccc2)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch4,-4.710624694824219,0.302683413028717,3.875617504119873,4.372339725494385,1.5343040227890017,1.0352975130081177,1.0,0.93301922082901,0.523809552192688,1.0,1.956871032714844,0.0,0.1327030658721923,2.868336200714112,0.7526933550834656,0.1364030838012695,1.0,0.0,0.0,8.0,17.0,1.0,1.0,0.0,0.1425990909337997,-4.710624694824219
WFNHVKLFNZTOQI-UHFFFAOYSA-N,WFNHVKLFNZTOQI,CN(C)Cc1ccccc1Sc1ccc(Br)cc1,geom_drugs,True,batch4,-5.002565383911133,0.248323917388916,3.184111833572388,4.521510601043701,2.324086904525757,0.9195985794067384,0.9103487133979796,0.8227894902229309,0.5555555820465088,0.0,2.3168375492095947,0.0,0.0001582129189046,8.140609741210938,0.0043499916791915,0.141420692205429,0.4739689528942108,0.0,0.0,3.0,14.0,0.0,0.0,0.0,0.1403448581695556,-5.002565383911133
WFQIXRXGCZXHDA-UHFFFAOYSA-N,WFQIXRXGCZXHDA,O=C(CSc1cccs1)Nc1ccc(Cl)cc1,geom_drugs,True,batch4,-5.649475574493408,0.3194033503532409,2.2885003089904785,3.493940114974976,2.9778528213500977,0.8182365298271179,1.0,0.7457547783851624,0.7058823704719543,0.0,2.391352891921997,0.0,0.0,3.2297685146331787,0.0,0.0,0.6388885974884033,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1375673115253448,-5.649475574493408
WFUUIWOZBATLTO-YBEGLDIGSA-N,WFUUIWOZBATLTO,CNC(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21,geom_drugs,True,batch4,-5.407587051391602,0.2597214877605438,3.390022039413452,3.943907022476196,1.6285851001739502,0.9688888788223268,1.0,1.0,0.6190476417541504,0.0,2.1682417392730717,0.0,0.0,6.065366268157959,0.5178012847900391,0.0,0.6176555752754211,0.0,0.0,5.0,20.0,1.0,2.0,0.0,0.1589581072330474,-5.407587051391602
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WIROTDJNVBQVLU-UHFFFAOYSA-N,WIROTDJNVBQVLU,Cc1cc(NC(=O)C(Cl)c2ccccc2)no1,geom_drugs,True,batch4,-4.756868362426758,0.3573890626430511,2.418009996414185,3.74226188659668,2.722705602645874,0.7672831416130066,1.0,0.8333140015602112,0.7647058963775635,0.0,2.134244441986084,0.0,0.0,3.9157791137695312,0.2766248881816864,0.0,0.2946310639381408,0.0,0.0,1.0,15.0,4.0,2.0,0.0,0.1687855124473571,-4.756868362426758
WIUIFGQEVWZRCG-UHFFFAOYSA-N,WIUIFGQEVWZRCG,Cc1cc(C)cc(NC(=O)C2CC3CCC2C3)c1,geom_drugs,True,batch4,-5.325870037078857,0.2865875661373138,3.0220251083374023,3.826453924179077,1.6427359580993652,0.8764731287956238,1.0,1.0,0.6666666865348816,0.0,2.139204502105713,0.0,0.0,3.478930711746216,0.3765726387500763,0.0,0.6618496775627136,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.2041554600000381,-5.325870037078857
WIVNPGXPJBBZQH-UHFFFAOYSA-N,WIVNPGXPJBBZQH,CCOC(=O)c1cc(-c2ccccc2)sc1N,geom_drugs,True,batch4,-5.086470603942871,0.3371210396289825,3.149745225906372,4.203339099884033,2.503287076950073,0.7878136038780212,0.9808375239372252,0.8932783007621765,0.6470588445663452,0.0,2.5497524738311768,0.0,0.0012981820618733,6.601190567016602,0.1299871057271957,0.0468118451535701,0.4474124610424042,0.0,0.0,4.0,16.0,0.0,0.0,0.0,0.1353136450052261,-5.086470603942871
WJBBZNVIKICMHI-UHFFFAOYSA-N,WJBBZNVIKICMHI,N#Cc1ccccc1NC(=O)Nc1ccccc1,geom_drugs,True,batch4,-5.565195560455322,0.3657433688640594,0.3266060054302215,2.0216665267944336,3.1066718101501465,0.7768315672874451,1.0,1.0,1.0,0.0,2.218705415725708,0.0,0.0353689715266227,2.3620715141296387,0.956968069076538,0.0421555340290069,1.0,0.0,0.0,2.0,19.0,4.0,2.0,0.0820000022649765,0.2242036163806915,-5.565195560455322
WJDQTSZFHZXTHX-UHFFFAOYSA-N,WJDQTSZFHZXTHX,Cc1nn(CCC#N)c2[nH]c(=O)cc(C(F)(F)F)c12,geom_drugs,True,batch4,-4.713798999786377,0.2849187552928924,4.833181858062744,5.530346870422363,1.536799669265747,0.7655340433120728,0.744508683681488,0.47258260846138,0.4736842215061188,1.0,1.8662667274475095,0.0,9.5427958513028e-06,8.285562515258789,0.0872030481696128,0.0122670391574501,0.4314952790737152,0.0,0.0,1.0,9.0,4.0,1.0,0.1929333359003067,0.124412216246128,-4.713798999786377
WJFNMDDZICPGQN-LZYBPNLTSA-N,WJFNMDDZICPGQN,Clc1ccc(N/N=C/c2ccncc2)cc1Cl,geom_drugs,True,batch4,-5.8902268409729,0.3480770289897918,1.3852260112762451,1.0715579986572266,2.839566469192505,0.779068112373352,1.0,1.0,0.8823529481887817,0.0,2.229978561401367,0.0,0.0,3.697657346725464,0.4718555510044098,0.0,0.9555205702781676,0.0,0.0,2.0,18.0,3.0,0.0,0.0,0.1715425848960876,-5.8902268409729
WJHPMVORJRMNFR-UHFFFAOYSA-N,WJHPMVORJRMNFR,NC1=NC2(CCCCC2)n2c(nc3ccccc32)N1,geom_drugs,True,batch4,-5.337075233459473,0.2679455876350403,4.453716278076172,4.667429924011231,1.0327799320220947,0.8383082151412964,0.8687461018562317,0.7198113203048706,0.5263158082962036,1.0,1.6079461574554443,0.0,0.0092058861628174,5.149657249450684,0.2795259654521942,0.0476213581860065,0.8061094880104065,0.0,0.0,3.0,12.0,2.0,0.0,0.0548666678369045,0.1976896077394485,-5.337075233459473
WJUZHUUQBJOLJI-UHFFFAOYSA-N,WJUZHUUQBJOLJI,CC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2O,geom_drugs,True,batch4,-5.3786468505859375,0.254195898771286,2.4332942962646484,3.750770330429077,2.4195210933685303,0.8819211721420288,1.0,1.0,0.8333333134651184,3.0,1.9432578086853027,0.0,0.0,2.408210039138794,0.04978708922863,0.0,0.6463344097137451,0.0,0.0,8.0,26.0,4.0,2.0,0.0113333333283662,0.5842980742454529,-5.3786468505859375
WJXAGTBMGIGRJO-UHFFFAOYSA-N,WJXAGTBMGIGRJO,CC(C)c1ccccc1NC(=O)c1cccnc1,geom_drugs,True,batch4,-5.659628391265869,0.3092838823795318,0.3612066805362701,1.3892840147018433,3.1184935569763184,0.8339211344718933,1.0,1.0,1.0,0.0,2.121920585632324,0.0,0.0,1.790782809257507,0.3735792636871338,0.0,0.8237322568893433,0.0,0.0,9.0,28.0,3.0,1.0,0.0,0.3778717219829559,-5.659628391265869
WKCRLJFVJSENNX-UHFFFAOYSA-N,WKCRLJFVJSENNX,O=C(Nc1cccnc1)OCc1ccccc1,geom_drugs,True,batch4,-5.400945663452148,0.3743808269500732,1.7600337266921997,1.243011713027954,2.360720157623291,0.7468386888504028,1.0,1.0,0.8235294222831726,1.0,1.9126272201538088,0.0,0.0233744792640209,1.564224362373352,0.7135541439056396,0.0456309095025062,0.783107578754425,1.0,0.9998511075973512,9.0,19.0,3.0,1.0,0.0,0.1656693965196609,-5.400945663452148
WKDSOAISIKTKNX-UHFFFAOYSA-N,WKDSOAISIKTKNX,O=C(NCc1ccc(Cl)cc1)N1CCOCC1,geom_drugs,True,batch4,-6.071952819824219,0.3445503413677215,0.5515747666358948,1.8993762731552124,3.2041285037994385,0.8047885298728943,1.0,1.0,0.8235294222831726,0.0,2.1918466091156006,0.0,0.0350985750555992,2.272728204727173,0.1086368113756179,0.0435155667364597,1.0,1.0,0.2683581113815307,6.0,22.0,3.0,3.0,0.0,0.154560700058937,-6.071952819824219
WKTPXGLSHXJWHA-UHFFFAOYSA-N,WKTPXGLSHXJWHA,C=CCN1C(=O)c2ccccc2NC1c1cc(Br)cs1,geom_drugs,True,batch4,-4.302013397216797,0.1913636177778244,4.432245254516602,4.940423011779785,1.4500854015350342,0.9342795610427856,0.6986721754074097,0.5496172904968262,0.4000000059604645,0.0,2.288886547088623,0.0,0.0,6.679154396057129,0.101027600467205,0.0,0.5786999464035034,0.0,0.0,4.0,9.0,1.0,1.0,0.0,0.1393954157829284,-4.302013397216797
WKUJMDZEOHQASN-UHFFFAOYSA-N,WKUJMDZEOHQASN,Cc1cc(N2CCC(C)CC2)nc2cccc(O)c12,geom_drugs,True,batch4,-6.109664916992188,0.2697422504425049,3.170775890350342,4.279893398284912,2.2776095867156982,0.892845869064331,1.0,1.0,0.6315789222717285,1.0,2.0056493282318115,0.0,0.0,7.162337779998779,0.1565893292427063,0.0,0.4079760015010834,0.0,0.0,8.0,24.0,2.0,2.0,0.0,0.1221496909856796,-6.109664916992188
WLDHXCPXOPZWNK-UHFFFAOYSA-N,WLDHXCPXOPZWNK,O=C(NNc1c(Cl)cncc1Cl)c1cccs1,geom_drugs,True,batch4,-6.10787296295166,0.3417218923568725,1.93174421787262,3.219543218612671,2.9795312881469727,0.7744229435920715,1.0,0.7554835677146912,0.7647058963775635,1.0,1.857640504837036,0.0,0.0,1.6204437017440796,0.4969348609447479,0.0,1.0,0.0,0.0,3.0,12.0,3.0,0.0,0.0,0.1779829114675521,-6.10787296295166
WLEZAFHODIIDIF-UHFFFAOYSA-N,WLEZAFHODIIDIF,O=C(Nc1ccc(Br)cc1)Nc1ccccc1F,geom_drugs,True,batch4,-5.815243721008301,0.3407104909420013,1.9018884897232056,3.076772451400757,2.623406410217285,0.8010895848274231,1.0,0.918005645275116,0.7777777910232544,0.0,2.319634437561035,0.0,0.0206281933933496,2.8152999877929688,0.0,0.0428114011883735,0.7277401685714722,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1399871259927749,-5.815243721008301
WLHFIVDYNXQZNL-OVCLIPMQSA-N,WLHFIVDYNXQZNL,Cc1cc(/C=N/O)c(C)n1-c1ccc(Br)cc1,geom_drugs,True,batch4,-5.046457767486572,0.348792552947998,3.1388843059539795,4.317690372467041,2.4137930870056152,0.8118709921836853,1.0,0.8714034557342529,0.7058823704719543,1.0,1.913785576820373,0.0,0.0778565406799316,4.011593818664551,0.050840500742197,0.1835865378379821,0.0263289380818605,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.1921399980783462,-5.046457767486572
WLHGUGCERBIOMC-UHFFFAOYSA-O,WLHGUGCERBIOMC,CC1CCC[NH+](CCSc2ccc(Cl)cc2)C1,geom_drugs,True,batch4,-5.87721586227417,0.2994272112846374,0.7952348589897156,2.4079885482788086,3.143008232116699,0.915985643863678,1.0,1.0,0.8235294222831726,0.0,2.3540232181549072,0.0,0.0615105852484703,3.8409037590026855,0.0,0.1363255679607391,1.0,0.0,0.0,5.0,25.0,1.0,1.0,0.0,0.1868035644292831,-5.87721586227417
WLOCBVBSMUWLFY-UHFFFAOYSA-N,WLOCBVBSMUWLFY,O=C(NCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch4,-5.809977054595947,0.3088063597679138,1.9788353443145752,3.419787883758545,2.21950626373291,0.8191254734992981,1.0,0.9431533813476562,0.761904776096344,1.0,2.0962910652160645,0.0,0.0,3.650920867919922,0.3218109011650085,0.0,0.7525476813316345,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.4731692373752594,-5.809977054595947
WLUWADRUYNDGJO-UHFFFAOYSA-N,WLUWADRUYNDGJO,Cc1nc(N)nc(Nc2ccc(Cl)cc2)c1Br,geom_drugs,True,batch4,-5.673168659210205,0.2968565821647644,3.163340330123902,4.273103713989258,2.2499682903289795,0.7972186207771301,0.930361807346344,0.7814270853996277,0.6470588445663452,2.0,1.7538655996322632,0.0,0.0,4.9003190994262695,0.4933913648128509,0.0,0.7041728496551514,0.0,0.0,3.0,13.0,2.0,2.0,0.0319166667759418,0.1600477695465088,-5.673168659210205
WLXADDCBRNDQPF-UHFFFAOYSA-N,WLXADDCBRNDQPF,Cc1csc(NC(=O)Cc2c(F)cccc2Cl)n1,geom_drugs,True,batch4,-4.825771331787109,0.3237172663211822,1.4054124355316162,2.961848020553589,2.6410536766052246,0.8119283318519592,1.0,1.0,0.8888888955116272,0.0,2.311373472213745,0.0,0.0,3.3959944248199463,0.0,0.0,0.5701307654380798,0.0,0.0,0.0,17.0,3.0,1.0,0.0,0.1574800312519073,-4.825771331787109
WMEBIWWUBWHAOJ-NOPUBLEKSA-O,WMEBIWWUBWHAOJ,C[C@]12CCC3C(CC[C@H]4C[C@H]([NH3+])CC[C@]34C)C1CC[C@H]2O,geom_drugs,True,batch4,-7.098623275756836,0.2994000315666199,1.6258867979049685,1.388769507408142,2.72668981552124,1.1083297729492188,1.0,1.0,0.8095238208770752,0.0,2.1094329357147217,0.0,0.1083521842956543,4.180205821990967,0.3844073712825775,0.1377702951431274,1.0,0.0,0.0,15.0,38.0,1.0,2.0,0.0,0.1878255158662796,-7.098623275756836
WMOBXLDPECZNAT-UHFFFAOYSA-N,WMOBXLDPECZNAT,NNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,geom_drugs,True,batch4,-7.033791542053223,0.351500928401947,3.307113647460937,4.376728534698486,2.2961738109588623,0.7621505260467529,1.0,0.9970521926879884,0.6470588445663452,1.0,1.9822492599487305,0.0,0.0,6.848195552825928,0.2223374098539352,0.0,0.552212119102478,0.0,0.0,6.0,20.0,1.0,1.0,0.0454583317041397,0.246164783835411,-7.033791542053223
WMTOCVQCVSMABD-KAMYIIQDSA-N,WMTOCVQCVSMABD,CCOC(=O)/C(C)=C1\NC(C)(C)Cc2ccccc21,geom_drugs,True,batch4,-4.078770637512207,0.2674635946750641,3.696845054626465,4.587808609008789,1.8963032960891724,0.9202580451965332,0.9490799903869628,0.7498234510421753,0.5263158082962036,0.0,2.166828393936157,0.0,0.0216020941734313,3.134167194366455,0.0,0.043251022696495,0.4808136224746704,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.167745903134346,-4.078770637512207
WMYVPKJGICOILU-UHFFFAOYSA-N,WMYVPKJGICOILU,CCOC(=S)SCc1cn2cccc(C)c2n1,geom_drugs,True,batch4,-4.895779132843018,0.3781715929508209,2.6747031211853027,3.295104742050171,1.6748486757278442,0.8337204456329346,1.0,0.7976417541503906,0.7647058963775635,1.0,1.811932921409607,0.0,0.1750309765338897,3.681393623352051,0.6193383932113647,0.1854708790779113,1.0,0.0,0.0,8.0,16.0,3.0,1.0,0.0,0.1994694322347641,-4.895779132843018
WNJSTWPYMCICCR-UHFFFAOYSA-N,WNJSTWPYMCICCR,CC(C)COn1c(=S)[nH]c2ccccc2c1=O,geom_drugs,True,batch4,-5.6068525314331055,0.3251575827598572,2.7514989376068115,4.021204471588135,2.300861597061157,0.7960143089294434,1.0,0.8235852122306824,0.7647058963775635,1.0,1.767983317375183,0.0,0.0,4.389317989349365,0.2756447792053222,0.0,0.6954650282859802,0.0,0.0,10.0,17.0,4.0,2.0,0.0,0.1649161726236343,-5.6068525314331055
WNLWQXPSPUDQGA-UHFFFAOYSA-N,WNLWQXPSPUDQGA,Cc1cccc(N2CCC(N=CN(C)C)=N2)c1,geom_drugs,True,batch4,-5.914516925811768,0.3198286890983581,0.6898322105407715,1.198900818824768,2.876865863800049,0.81760573387146,1.0,1.0,0.8235294222831726,0.0,2.191715240478516,0.0,0.0,2.0218827724456787,0.9711775183677672,0.0,1.0,1.0,0.8743985295295715,10.0,20.0,3.0,1.0,0.0,0.130109429359436,-5.914516925811768
WNOIGKUMRWCGKJ-UHFFFAOYSA-N,WNOIGKUMRWCGKJ,CN1C(=O)c2cccc3c(S(N)(=O)=O)ccc1c23,geom_drugs,True,batch4,-3.778024673461914,0.2800722420215606,4.938414573669434,5.299410820007324,1.2113161087036133,0.757620096206665,0.65969318151474,0.3469339311122894,0.4444444477558136,0.0,2.30942440032959,0.0,0.0,7.705286979675293,0.3001373708248138,0.0,0.6736173629760742,0.0,0.0,0.0,6.0,3.0,0.0,0.2046999931335449,0.2452601939439773,-3.778024673461914
WNTCSPJZEDJVIQ-UHFFFAOYSA-N,WNTCSPJZEDJVIQ,Cc1ccc(C(=O)NCc2ccc(Cl)cc2)o1,geom_drugs,True,batch4,-5.32042121887207,0.3474286198616028,1.5424988269805908,2.8953657150268555,3.0584192276000977,0.7798996567726135,1.0,0.9929835200309752,0.8235294222831726,0.0,2.393232107162476,0.0,0.0,2.6936326026916504,0.0,0.0,0.560164749622345,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.1358662843704223,-5.32042121887207
WNVWQIZQABPVEP-UHFFFAOYSA-N,WNVWQIZQABPVEP,O=C(NC1CCCCC1)c1ccc2c(c1)OCO2,geom_drugs,True,batch4,-5.565350532531738,0.3127235472202301,3.174773693084717,3.824946165084839,2.057591199874878,0.8188673853874207,0.9749765992164612,0.7198113203048706,0.6666666865348816,0.0,2.1136128902435303,0.0,0.0,4.435675621032715,0.2911146879196167,0.0,0.6743688583374023,0.0,0.0,3.0,13.0,4.0,3.0,0.0,0.1753815710544586,-5.565350532531738
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WOHNFMZEOMNSIH-UHFFFAOYSA-N,WOHNFMZEOMNSIH,O=C1C(c2ccccc2)NC(=S)N1C1CCCCC1,geom_drugs,True,batch4,-6.349133491516113,0.2649831175804138,3.313178539276123,2.580008745193481,1.707669019699097,0.9059498310089112,1.0,0.8195165395736694,0.6315789222717285,1.0,1.7180490493774414,0.0,0.0,2.299095869064331,0.7492791414260864,0.0,0.7024704217910767,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.2188150584697723,-6.349133491516113
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WPEMSLLHFQQWKZ-UHFFFAOYSA-N,WPEMSLLHFQQWKZ,Cc1csc(NC(=O)c2cc3c(s2)CCC3)n1,geom_drugs,True,batch4,-5.383758544921875,0.3409124910831451,3.851076364517212,4.3405537605285645,1.171270728111267,0.7883584499359131,1.0,0.7716982960700989,0.6470588445663452,0.0,2.2544453144073486,0.0,0.0,4.908496379852295,0.2423124760389328,0.0,0.5837789177894592,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.2009788602590561,-5.383758544921875
WPIDNZDQIFQMAS-UHFFFAOYSA-N,WPIDNZDQIFQMAS,Cc1ccc(NC(=S)Nc2ccc(F)cc2)c(C)c1,geom_drugs,True,batch4,-5.45448112487793,0.2835249602794647,2.1262519359588623,3.2800185680389404,2.031748533248902,0.8834981918334961,1.0,1.0,0.7894737124443054,0.0,2.1328938007354736,0.0,0.0,3.027840137481689,0.5565887093544006,0.0,0.7970409989356995,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.2418215274810791,-5.45448112487793
WPJMQPDQKNHQOS-UHFFFAOYSA-N,WPJMQPDQKNHQOS,S=C(NCC1CCCCC1)Nc1cccnc1,geom_drugs,True,batch4,-5.119417667388916,0.287043958902359,3.9808449745178223,4.717736721038818,2.1122663021087646,0.8551971316337585,1.0,0.927359104156494,0.5882353186607361,1.0,2.0639240741729736,0.0,0.0,5.215528964996338,0.1744136363267898,0.0,0.897241473197937,0.0,0.0,6.0,21.0,1.0,0.0,0.0,0.2419968396425247,-5.119417667388916
WPMFJMVXWJPJRK-UHFFFAOYSA-N,WPMFJMVXWJPJRK,Cc1nc(CCNC(=O)c2ccccc2)cs1,geom_drugs,True,batch4,-4.729088306427002,0.3308652639389038,1.760207176208496,1.5812301635742188,3.284536838531494,0.8018637895584106,1.0,0.9711086750030518,0.7058823704719543,0.0,2.3794162273406982,0.0,0.0,1.8352446556091309,0.2548329532146454,0.0,1.0,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.16816346347332,-4.729088306427002
WPNLBKMFNBFDAC-UHFFFAOYSA-N,WPNLBKMFNBFDAC,Fc1ccc(NC(=S)N2CCSC2c2cccs2)cc1,geom_drugs,True,batch4,-4.666863918304443,0.2313012480735778,3.366829872131348,3.465308666229248,1.3128619194030762,0.9437132477760316,0.9072709679603576,0.6707769632339478,0.550000011920929,1.0,1.940254092216492,0.0,0.0,3.9847140312194815,0.3790919184684753,0.0,0.67763751745224,0.0,0.0,4.0,12.0,2.0,2.0,0.0,0.2440591603517532,-4.666863918304443
WQDAAKIYFYJSFN-UHFFFAOYSA-N,WQDAAKIYFYJSFN,Cc1cc(N2CCOCC2)c2c(N)c(Br)cc(C)c2n1,geom_drugs,True,batch4,-4.595950603485107,0.2020702362060547,4.644835948944092,4.187807559967041,1.906050205230713,0.9493046402931212,0.7934660911560059,0.6501182317733765,0.4000000059604645,1.0,1.870993494987488,0.0,0.0009226322290487,7.322385311126709,0.2876760065555572,0.1291711032390594,0.1229726821184158,0.0,0.0,8.0,14.0,2.0,3.0,0.0,0.198838397860527,-4.595950603485107
WQKHTLYMGJLKGP-UHFFFAOYSA-N,WQKHTLYMGJLKGP,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nccs1,geom_drugs,True,batch4,-5.204561233520508,0.3383379876613617,3.182722806930542,3.7397305965423584,1.3955696821212769,0.7724444270133972,0.9002426862716675,0.520400881767273,0.6470588445663452,1.0,1.9175034761428835,0.0,0.0444271340966224,3.2991862297058105,0.4444395899772644,0.0445365384221077,0.510955274105072,0.0,0.0,4.0,9.0,4.0,1.0,0.0,0.1727493554353714,-5.204561233520508
WQLVFSAGQJTQCK-UHFFFAOYSA-N,WQLVFSAGQJTQCK,CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,geom_drugs,True,batch4,-6.171927452087402,0.2400000095367431,3.907239198684693,4.25134801864624,1.4986971616744995,1.5036271810531616,1.0,1.0,0.6000000238418579,1.0,2.0876212120056152,0.0,0.0,2.2435402870178223,0.898720383644104,0.0,1.0,1.0,0.9206737279891968,12.0,39.0,1.0,2.0,0.0,0.2427858710289001,-6.171927452087402
WQTDTYVKDMOCCC-UHFFFAOYSA-N,WQTDTYVKDMOCCC,Cc1ccc(CNC(=O)c2ccc(Br)o2)cc1,geom_drugs,True,batch4,-5.18407154083252,0.3338641226291656,0.896509051322937,2.409016370773315,2.8467371463775635,0.797763466835022,1.0,1.0,0.9411764740943908,0.0,2.4023797512054443,0.0,0.0,3.2822084426879883,0.0,0.0,0.5911228656768799,0.0,0.0,9.0,21.0,3.0,2.0,0.0,0.1218211650848388,-5.18407154083252
WRCFYUNJRIEFRD-UHFFFAOYSA-N,WRCFYUNJRIEFRD,Cc1cccc(Nc2cc(=O)n(C)c(=O)[nH]2)c1,geom_drugs,True,batch4,-6.327095985412598,0.3687611222267151,2.763481855392456,2.333994150161743,1.8895750045776367,0.7474982142448425,0.9942408800125122,0.6460495591163635,0.7058823704719543,1.0,2.0676634311676025,0.0,0.0152705619111657,1.1910860538482666,0.7301352024078369,0.0418821908533573,1.0,1.0,0.3627088963985443,6.0,12.0,5.0,1.0,0.1148333325982093,0.1487902700901031,-6.327095985412598
WRJUFCDCMUDAFY-UHFFFAOYSA-N,WRJUFCDCMUDAFY,S=C(NCc1ccccn1)Nc1ccc(Cl)cc1,geom_drugs,True,batch4,-5.820808410644531,0.3012771308422088,2.5017848014831543,2.93073844909668,1.683357834815979,0.8474838733673096,1.0,0.8454599976539612,0.7222222089767456,0.0,2.280860424041748,0.0,0.0,3.3337979316711426,0.0,0.0,0.6117257475852966,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.2145898938179016,-5.820808410644531
WRQGZJRDFGPJKX-UHFFFAOYSA-N,WRQGZJRDFGPJKX,S=C(NC1CCCCC1)N1CCc2ccccc2C1,geom_drugs,True,batch4,-5.942502975463867,0.2526848316192627,3.829557180404663,4.424976348876953,1.2702683210372925,0.9522867202758788,1.0,0.9970521926879884,0.6315789222717285,1.0,1.9655158519744875,0.0,0.0,5.082027435302734,0.290591686964035,0.0,0.7496089935302734,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1324284672737121,-5.942502975463867
WRSFJZYRCZSDPG-UHFFFAOYSA-N,WRSFJZYRCZSDPG,CC1CCCC(C)N1C(=S)NCc1ccco1,geom_drugs,True,batch4,-5.599912643432617,0.2904614508152008,0.940744400024414,2.399853467941284,3.25927209854126,0.868157684803009,1.0,1.0,0.8823529481887817,0.0,2.204115390777588,0.0,0.0,2.199299573898315,0.0,0.0,0.7445151805877686,0.0,0.0,12.0,27.0,3.0,2.0,0.0,0.1898459792137146,-5.599912643432617
WSCUHXPGYUMQEX-KCZNZURUSA-N,WSCUHXPGYUMQEX,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12,geom_drugs,True,batch4,-4.595157623291016,0.2088558971881866,5.434463977813721,4.70029878616333,-0.05381690710783,1.0563727617263794,0.8276069760322571,0.7716982960700989,0.409090906381607,0.0,2.3391342163085938,0.0,0.0,6.8560004234313965,0.1288300901651382,0.0,0.8432691097259521,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.2102631777524948,-4.595157623291016
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WSFILDNBWGPTAJ-UHFFFAOYSA-N,WSFILDNBWGPTAJ,CC(NC(=O)Cc1ccsc1)c1ccc(F)cc1,geom_drugs,True,batch4,-6.090094566345215,0.3060678243637085,0.3233287632465362,1.9828221797943115,3.2329089641571045,0.8392258286476135,1.0,1.0,0.8333333134651184,0.0,2.307525634765625,0.0,0.0,3.034922361373902,0.5607995390892029,0.0,0.4226803481578827,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.226328358054161,-6.090094566345215
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WSMVDYUXPGHAHD-UHFFFAOYSA-N,WSMVDYUXPGHAHD,Cc1c(C(=O)NC2CCOC2)oc2c(F)cccc12,geom_drugs,True,batch4,-5.875743389129639,0.2959528863430023,3.874670028686523,4.027740478515625,0.8435017466545105,0.8188960552215576,0.9479708671569824,0.8920621871948242,0.6315789222717285,1.0,1.825351357460022,0.0,0.0,5.156744003295898,0.3832340538501739,0.0,0.7309553027153015,0.0,0.0,5.0,15.0,1.0,3.0,0.0,0.155766949057579,-5.875743389129639
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XKGKSKKKLRKNHN-UHFFFAOYSA-N,XKGKSKKKLRKNHN,COc1ccccc1NC(=O)C1C2CCCCC21,geom_drugs,True,batch4,-5.072741985321045,0.2878903746604919,3.920920372009277,4.384829044342041,1.8130841255187988,0.8536200523376465,1.0,0.8754721879959106,0.5555555820465088,1.0,1.8783475160598757,0.0,0.0,4.445512294769287,0.2413851618766784,0.0,0.8752403855323792,0.0,0.0,9.0,19.0,2.0,2.0,0.0,0.1650107651948928,-5.072741985321045
XLSSQIHTHCYXHB-UHFFFAOYSA-N,XLSSQIHTHCYXHB,O=C(Cc1ccc(F)cc1)Nc1ccc(Cl)cn1,geom_drugs,True,batch4,-5.483195781707764,0.3407597839832306,0.7114606499671936,1.130742430686951,2.913483142852783,0.7885591387748718,1.0,1.0,0.8888888955116272,0.0,2.4074857234954834,0.0,0.0,1.7629997730255127,0.4085243046283722,0.0,1.0,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.1451554298400879,-5.483195781707764
XLZJONCLTJJAOJ-UHFFFAOYSA-N,XLZJONCLTJJAOJ,Cn1ccnc1Sc1cc(Cl)ccc1[N+](=O)[O-],geom_drugs,True,batch4,-6.778416633605957,0.3895563781261444,0.7139345407485962,2.1776528358459477,3.1765172481536865,0.7585376501083374,1.0,0.94516521692276,0.9411764740943908,0.0,2.217047929763794,0.0,0.05588299036026,1.4663281440734863,0.8010843992233276,0.1184705719351768,1.0,1.0,0.84110426902771,6.0,18.0,5.0,0.0,0.0160000007599592,0.3043882846832275,-6.778416633605957
XMADFPURODDHFN-UHFFFAOYSA-N,XMADFPURODDHFN,Cc1ccc(CNC(=O)c2cccnc2Cl)cc1,geom_drugs,True,batch4,-5.725521564483643,0.3140009939670563,0.9424806833267212,1.167837142944336,2.9464051723480225,0.8264372944831848,1.0,1.0,0.9444444179534912,0.0,2.2428641319274902,0.0,0.0,2.686429977416992,0.0,0.0,0.7823978066444397,0.0,0.0,9.0,23.0,3.0,1.0,0.0,0.1772333830595016,-5.725521564483643
XMGPGPNRFCDJTN-UHFFFAOYSA-N,XMGPGPNRFCDJTN,Cc1cc(C(=O)NCc2ccccc2Br)no1,geom_drugs,True,batch4,-5.849879741668701,0.3452029526233673,0.757911205291748,1.3314526081085205,2.902298212051392,0.7827669978141785,1.0,1.0,0.9411764740943908,0.0,2.3614165782928467,0.0,0.0,2.176774501800537,0.2379275560379028,0.0,1.0,0.0,0.0,9.0,19.0,4.0,2.0,0.0,0.2828349769115448,-5.849879741668701
XMJLQRVSPVGHAI-UHFFFAOYSA-N,XMJLQRVSPVGHAI,CC(C)CC(=O)Nc1ccc2ccccc2c1,geom_drugs,True,batch4,-6.327009677886963,0.3263684213161468,1.4839575290679932,1.177743911743164,2.3016550540924072,0.8081433773040771,1.0,1.0,0.7647058963775635,0.0,2.114710092544556,0.0,0.0,3.1630642414093018,0.65432208776474,0.0,0.423793077468872,0.0,0.0,8.0,19.0,2.0,1.0,0.0,0.381824254989624,-6.327009677886963
XMNMKWJRKWXYQW-UHFFFAOYSA-N,XMNMKWJRKWXYQW,S=C(NCc1cccs1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch4,-5.426577091217041,0.2547547519207001,4.269320487976074,3.377244710922241,0.1376611441373825,0.8819498419761658,0.9222845435142516,0.5722878575325012,0.5555555820465088,1.0,2.0983195304870605,0.0,0.0,3.94462513923645,0.4506378173828125,0.0,1.0,0.0,0.0,4.0,11.0,2.0,2.0,0.0,0.8309776782989502,-5.426577091217041
XMQYRMBCLPZAHX-UHFFFAOYSA-N,XMQYRMBCLPZAHX,O=C(Nc1ccncc1)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch4,-5.2476677894592285,0.3645218908786773,2.4376113414764404,3.378438711166382,2.8646743297576904,0.769806444644928,1.0,0.7198113203048706,0.6666666865348816,0.0,2.2030727863311768,0.0,0.0203191023319959,2.705078363418579,0.0,0.0432045310735702,0.611093282699585,0.0,0.0,1.0,13.0,4.0,2.0,0.0,0.3318045139312744,-5.2476677894592285
XNARUPPBFLWGSI-UHFFFAOYSA-N,XNARUPPBFLWGSI,O=C(Nc1ccc(Cl)cc1)ON=C1CCCC1,geom_drugs,True,batch4,-4.597252368927002,0.3531743586063385,0.7911950349807739,2.062370777130127,3.217317581176758,0.7866092920303345,1.0,0.8932783007621765,0.8235294222831726,0.0,2.5354020595550537,0.0,0.0242825578898191,1.5934343338012695,0.4497503638267517,0.0462944284081459,0.5688859224319458,0.0,0.0,1.0,16.0,4.0,0.0,0.0,0.1643966138362884,-4.597252368927002
XNFQEPQAXDDBTN-UHFFFAOYSA-N,XNFQEPQAXDDBTN,Cc1cc2c(cc1C)CSC(c1c(O)ccc3ccccc13)SC2,geom_drugs,True,batch4,-6.9250359535217285,0.2403169423341751,1.375367283821106,2.734763860702514,2.9607882499694824,1.1386380195617676,1.0,1.0,0.7083333134651184,1.0,1.69195818901062,0.0,0.0,4.058176517486572,0.441235214471817,0.0,1.0,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.2253627330064773,-6.9250359535217285
XNMIUFRRGFZNQW-UHFFFAOYSA-N,XNMIUFRRGFZNQW,O=C(Nc1cccc(O)c1)c1ccc(Br)cc1,geom_drugs,True,batch4,-6.1104044914245605,0.3438074886798858,0.122471235692501,1.8543493747711184,3.3259456157684326,0.7717849612236023,1.0,1.0,0.8823529481887817,1.0,1.879225730895996,0.0,0.0,4.302981853485107,0.6028692722320557,0.0,0.5252540111541748,0.0,0.0,3.0,20.0,2.0,2.0,0.0,0.1271439343690872,-6.1104044914245605
XNPJRPDGAPQDSN-UHFFFAOYSA-N,XNPJRPDGAPQDSN,CC1(C)CC(=O)C=C(Nc2ccccc2N)C1,geom_drugs,True,batch4,-6.081705570220947,0.310605525970459,3.031363248825073,3.817185878753662,1.9101251363754272,0.8164587616920471,1.0,0.86733478307724,0.7058823704719543,1.0,1.743902564048767,0.0,0.0,3.531466722488404,0.7906902432441711,0.0,1.0,0.0,0.0,6.0,15.0,2.0,3.0,0.0,0.162469670176506,-6.081705570220947
XNSYDSWTCWLVTM-UHFFFAOYSA-N,XNSYDSWTCWLVTM,COc1ccc(Cl)cc1C(=O)Nc1ccncc1,geom_drugs,True,batch4,-5.31552267074585,0.3376827836036682,0.3568690717220306,1.9134868383407595,3.308247327804565,0.7926308512687683,1.0,1.0,0.9444444179534912,0.0,2.282224655151367,0.0,0.0,1.8045639991760252,0.2635878324508667,0.0,0.762033224105835,0.0,0.0,4.0,21.0,4.0,2.0,0.0,0.3050067126750946,-5.31552267074585
XOHORVWNFWLSRC-HWKANZROSA-N,XOHORVWNFWLSRC,O=C(/C=C/c1cccnc1)c1cc(F)ccc1O,geom_drugs,True,batch4,-5.857452869415283,0.3658661842346191,0.8530570864677429,1.4071011543273926,3.169940710067749,0.7567312121391296,1.0,1.0,0.7777777910232544,0.0,2.404481887817383,0.0,0.0,1.1979554891586304,0.7720035910606384,0.0,1.0,1.0,0.3726618885993957,2.0,18.0,2.0,1.0,0.0,0.1366565972566604,-5.857452869415283
XONJNLJNVJLCRC-UHFFFAOYSA-N,XONJNLJNVJLCRC,Cc1ccc(C)c(NC(=S)Nc2ncccc2C)c1,geom_drugs,True,batch4,-5.738965034484863,0.2637503743171692,2.678609609603882,3.800259828567505,2.526083946228028,0.9096487164497375,1.0,0.8454599976539612,0.6842105388641357,1.0,1.876313328742981,0.0,0.0,3.633643627166748,0.0,0.0,0.3022123575210571,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1846081316471099,-5.738965034484863
XOSJREHQEMLOML-UHFFFAOYSA-N,XOSJREHQEMLOML,Cc1ccc2nc(-c3ccccc3)c(CN3CCSCC3)n2c1,geom_drugs,True,batch4,-4.725524425506592,0.2531668841838836,4.253189563751221,4.765888690948486,1.52177894115448,1.0793977975845337,1.0,0.8714034557342529,0.47826087474823,1.0,1.6674679517745972,0.0,0.0265694186091423,5.412124156951904,0.0836884677410125,0.1805993914604187,0.426920473575592,0.0,0.0,7.0,17.0,2.0,0.0,0.0,0.1674240231513977,-4.725524425506592
XOWGAZQAVFPSEI-UHFFFAOYSA-N,XOWGAZQAVFPSEI,CC(=O)NC1Sc2ccccc2N=C1c1ccccc1,geom_drugs,True,batch4,-4.907337188720703,0.2436838150024414,4.150035858154297,4.6012139320373535,1.4294681549072266,0.901591420173645,0.8687461018562317,0.7457547783851624,0.5,0.0,2.428767442703247,0.0,0.0,5.705556869506836,0.4511797726154327,0.0,0.6007912755012512,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1594583094120025,-4.907337188720703
XPANSXISNMGDFG-UHFFFAOYSA-N,XPANSXISNMGDFG,Fc1ccc(NC(=S)NN2CCOCC2)cc1Cl,geom_drugs,True,batch4,-4.962404251098633,0.3053018450736999,1.5327965021133425,3.088885545730591,2.5587146282196045,0.8405161499977112,1.0,0.8495286703109741,0.7222222089767456,0.0,2.424201726913452,0.0,0.0,2.514518976211548,0.0,0.0,0.7780168056488037,0.0,0.0,6.0,18.0,4.0,2.0,0.0,0.2044593542814254,-4.962404251098633
XPCBMCBQSLNOBS-UHFFFAOYSA-N,XPCBMCBQSLNOBS,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)o1,geom_drugs,True,batch4,-5.33128833770752,0.3468364477157593,3.023913621902466,3.663410425186157,1.4908236265182495,0.7601720690727234,0.9749765992164612,0.7198113203048706,0.6666666865348816,1.0,2.0069897174835205,0.0,0.0,4.633692264556885,0.34550541639328,0.0,0.1299508810043335,0.0,0.0,6.0,13.0,4.0,3.0,0.0093333330005407,0.1208493933081626,-5.33128833770752
XPSXNFMXKDKSLZ-UHFFFAOYSA-N,XPSXNFMXKDKSLZ,CCC(=O)NCCn1c(C)cc2ccccc21,geom_drugs,True,batch4,-5.928613662719727,0.308748722076416,2.3389594554901123,3.2358086109161377,1.9211461544036863,0.819211483001709,1.0,1.0,0.7647058963775635,1.0,1.8202083110809328,0.0,0.0,4.968146324157715,0.5091822743415833,0.0,0.4712139070034027,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.1775134205818176,-5.928613662719727
XQAMKQUWTISIDE-UHFFFAOYSA-N,XQAMKQUWTISIDE,O=C(Nc1cccc(Cl)c1)N1CCSc2cc(Cl)ccc21,geom_drugs,True,batch4,-5.413755893707275,0.2239004522562027,4.279970645904541,5.428758144378662,2.1146810054779053,0.966939091682434,0.8769566416740417,0.7336087822914124,0.4761904776096344,1.0,2.063040971755981,0.0,0.0102774649858474,4.7106804847717285,0.2912466824054718,0.0363661907613277,0.7990932464599609,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.249509647488594,-5.413755893707275
XQDFJJLQTFQVOL-UHFFFAOYSA-N,XQDFJJLQTFQVOL,CC1CN(C(=S)Nc2cccc(Cl)c2)CC(C)O1,geom_drugs,True,batch4,-4.74233865737915,0.2379873991012573,3.6888599395751953,4.985965728759766,2.6885745525360107,0.8992974758148193,0.8826636672019958,0.7076653242111206,0.5555555820465088,1.0,1.9191372394561768,0.0,0.0,5.020589828491211,0.1662562191486358,0.0,0.906272828578949,0.0,0.0,2.0,12.0,1.0,0.0,0.0,0.1431337893009185,-4.74233865737915
XQJFXISZTFUGBQ-UHFFFAOYSA-N,XQJFXISZTFUGBQ,O=C(Nc1cnc2ccccc2c1)N1CCCCC1,geom_drugs,True,batch4,-5.681504249572754,0.3098736107349396,2.242026805877685,3.481545209884644,2.0615062713623047,0.8553118109703064,1.0,0.9192217588424684,0.7368420958518982,0.0,2.133011102676392,0.0,0.0286463052034378,4.485783576965332,0.3357336521148681,0.0433078631758689,0.3157764971256256,0.0,0.0,3.0,17.0,4.0,2.0,0.0,0.1565105319023132,-5.681504249572754
XQJKSWQBYJGCDN-UHFFFAOYSA-N,XQJKSWQBYJGCDN,COC(=O)c1c(C)[nH]c(C=O)c1-c1ccccc1,geom_drugs,True,batch4,-5.039914131164551,0.3277480006217956,3.6115081310272217,4.448729991912842,2.044022798538208,0.7963297367095947,0.9709548354148864,0.7716982960700989,0.6111111044883728,1.0,1.9746612310409544,0.0,0.0224123857915401,2.698109865188598,0.0,0.0477383136749267,0.8171576857566833,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.4958139955997467,-5.039914131164551
XQRVKCLCVBIXGE-UHFFFAOYSA-N,XQRVKCLCVBIXGE,CC(C)Sc1nc2ccccc2n1CC(=O)O,geom_drugs,True,batch4,-4.805087566375732,0.3399857878684997,3.482145071029663,2.738212823867798,1.579782485961914,0.7963870763778687,0.8946895599365234,0.7457547783851624,0.5882353186607361,1.0,1.9578450918197632,0.0,0.0920714735984802,2.939601182937622,0.6837907433509827,0.0936455652117729,0.8460263013839722,0.0,0.0,3.0,14.0,2.0,0.0,0.0,0.1712503880262375,-4.805087566375732
XRBINQDQGMLLRQ-UHFFFAOYSA-N,XRBINQDQGMLLRQ,CCOC(=O)Nc1cc(=O)c2ccccc2o1,geom_drugs,True,batch4,-4.603267669677734,0.3127238750457763,4.203359127044678,5.1910319328308105,2.159930944442749,0.7226380109786987,0.6799296140670776,0.424764335155487,0.4705882370471954,1.0,2.0482306480407715,0.0,0.0212506558746099,2.7582967281341557,0.0,0.0446257218718528,0.694765031337738,0.0,0.0,2.0,9.0,4.0,1.0,0.1138666644692421,0.14483642578125,-4.603267669677734
XRJDYIVGHNOQNU-UHFFFAOYSA-N,XRJDYIVGHNOQNU,COc1ccc(CN2CCCCCC2)c(C)c1C,geom_drugs,True,batch4,-6.375292778015137,0.2810545861721039,1.025434970855713,1.2407656908035278,2.811208963394165,0.934508979320526,1.0,1.0,0.8888888955116272,0.0,2.250120162963867,0.0,0.0320352166891098,1.1762468814849854,0.9509990215301514,0.0891865268349647,1.0,1.0,0.2464514076709747,16.0,33.0,2.0,2.0,0.0,0.161455288529396,-6.375292778015137
XRMRKVNQMBDQKR-UHFFFAOYSA-N,XRMRKVNQMBDQKR,COc1ccccc1C(=O)Nc1nnc(C)s1,geom_drugs,True,batch4,-4.64067268371582,0.3450740873813629,2.8588149547576904,3.535879850387573,1.782379388809204,0.7515985369682312,0.9002426862716675,0.5463443398475647,0.6470588445663452,0.0,2.1583266258239746,0.0,0.0,3.944525003433228,0.3105319142341614,0.0,0.1796947419643402,0.0,0.0,5.0,10.0,4.0,0.0,0.0548000000417232,0.2235593497753143,-4.64067268371582
XRSUXRAHWOTJNO-UHFFFAOYSA-N,XRSUXRAHWOTJNO,CCOC1OC(=O)C(Cl)=C1Nc1ccccc1C,geom_drugs,True,batch4,-5.5018630027771,0.313780128955841,1.7545784711837769,3.311980724334717,2.506886959075928,0.834551990032196,1.0,1.0,0.8888888955116272,0.0,2.4256820678710938,0.0,0.0108540281653404,4.966971397399902,0.1785307824611663,0.0473814271390438,0.7276143431663513,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1936854273080825,-5.5018630027771
XRTDVDJORWEDJK-UHFFFAOYSA-N,XRTDVDJORWEDJK,CCCCNC(=O)c1cc(C)nc2ccccc12,geom_drugs,True,batch4,-4.371028900146484,0.2977202832698822,3.6550018787384033,4.072421073913574,1.5021710395812988,0.8539354801177979,1.0,0.949233889579773,0.6111111044883728,0.0,2.1931183338165283,0.0,0.0,3.554533004760742,0.0,0.0,0.7300556898117065,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.159242570400238,-4.371028900146484
XSCGXQMFQXDFCW-UHFFFAOYSA-O,XSCGXQMFQXDFCW,CN(C)CCC[NH+]1c2ccccc2Sc2ccc(C(F)(F)F)cc21,geom_drugs,True,batch4,-5.649568557739258,0.2045701742172241,4.251245498657227,5.075810432434082,2.0455353260040283,1.0978925228118896,0.7461751699447632,0.7461751699447632,0.4166666567325592,1.0,1.736440896987915,0.0,0.0604804567992687,3.3068807125091557,0.5441519021987915,0.0606534294784069,1.0,0.0,0.0,6.0,13.0,0.0,1.0,0.0,0.1936945766210556,-5.649568557739258
XSDCORYHTNXATQ-UHFFFAOYSA-O,XSDCORYHTNXATQ,Cc1cc(C)nc([NH2+]Cc2ccc(Cl)cc2)n1,geom_drugs,True,batch4,-5.240847110748291,0.3230419158935547,1.8768706321716309,3.239468097686768,2.642411708831787,0.8129032254219055,1.0,1.0,0.8235294222831726,0.0,2.1358776092529297,0.0,0.0,2.8284249305725098,0.7164220809936523,0.0,0.7776265740394592,0.0,0.0,7.0,21.0,3.0,1.0,0.0,0.1473162174224853,-5.240847110748291
XSLYKIOJGJDUTR-UHFFFAOYSA-N,XSLYKIOJGJDUTR,Cc1ccc(NC(=O)Nc2cccnc2)cc1,geom_drugs,True,batch4,-5.659785270690918,0.3457003533840179,3.1458871364593506,4.31201171875,2.7102651596069336,0.756616473197937,0.9765417575836182,0.7716982960700989,0.6470588445663452,2.0,1.9888286590576167,0.0,0.0124581148847937,4.673890113830566,0.0,0.0428886599838733,0.157286524772644,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1829752177000045,-5.659785270690918
XSNJFNKOHAUNPO-UHFFFAOYSA-N,XSNJFNKOHAUNPO,CCOC(=O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O,geom_drugs,True,batch4,-5.236620903015137,0.3209364414215088,2.6474432945251465,3.877130031585693,2.3399131298065186,0.8085448145866394,1.0,0.9192217588424684,0.699999988079071,1.0,2.045773506164551,0.0,0.0107808299362659,4.1529412269592285,0.0,0.0270568691194057,0.1260548681020736,0.0,0.0,4.0,17.0,4.0,2.0,0.0,0.1201080158352851,-5.236620903015137
XSTUZMCAOOCKKL-UHFFFAOYSA-N,XSTUZMCAOOCKKL,Fc1ccc(CNCc2ccccc2C(F)(F)F)cc1,geom_drugs,True,batch4,-6.592343807220459,0.3100004196166992,1.6732993125915527,1.6193386316299438,2.508392095565796,0.8565734624862671,1.0,1.0,0.8500000238418579,0.0,2.3217785358428955,0.0,0.0304157864302396,2.0242807865142822,0.222166433930397,0.0859433114528656,1.0,0.0,0.0,13.0,25.0,1.0,1.0,0.0,0.1319104135036468,-6.592343807220459
XSUMZPQHIMCCDN-UHFFFAOYSA-N,XSUMZPQHIMCCDN,CCc1cc(N2CCOCC2)cc2c1[nH]c1ccccc12,geom_drugs,True,batch4,-5.985990047454834,0.2365097105503082,3.8320934772491455,4.804423809051514,2.2186219692230225,0.9594265222549438,0.9807174205780028,0.8932783007621765,0.523809552192688,2.0,1.9202630519866943,0.0,0.0,3.629128456115722,0.516607403755188,0.0,1.0,0.0,0.0,5.0,16.0,1.0,1.0,0.0,0.1666235774755478,-5.985990047454834
XSXQNGVTGNTRQJ-UHFFFAOYSA-N,XSXQNGVTGNTRQJ,CC(=O)c1c(C)n(C2CCCCC2)c2ccc(O)cc12,geom_drugs,True,batch4,-4.152932643890381,0.2180222868919372,5.608553886413574,5.8775482177734375,1.1825298070907593,0.9451183080673218,0.8153877854347229,0.753892183303833,0.3499999940395355,0.0,2.394237995147705,0.0,0.0,9.79326629638672,0.0,0.0,0.5851333141326904,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.1216848343610763,-4.152932643890381
XSZRDPTUXSHQFP-UHFFFAOYSA-N,XSZRDPTUXSHQFP,Cc1ccc(-c2ccc(C)c(N)c2C)c(C)c1N,geom_drugs,True,batch4,-7.179561138153076,0.2663047611713409,0.7074355483055115,2.2200636863708496,3.092162609100342,0.8771039247512817,1.0,1.0,0.9444444179534912,2.0,1.915046215057373,0.0,0.0,3.6560921669006343,0.3422748148441314,0.0,0.4508218765258789,0.0,0.0,5.0,26.0,2.0,2.0,0.0,0.2458205819129943,-7.179561138153076
XTDNCIFCUNWEET-UHFFFAOYSA-N,XTDNCIFCUNWEET,O=C(Nc1ccccc1N1CCCC1)c1ccccc1Cl,geom_drugs,True,batch4,-5.004947185516357,0.2412960529327392,3.8532328605651855,4.0711989402771,1.3617182970046997,0.9665376543998718,0.9247748851776124,0.7814270853996277,0.523809552192688,0.0,2.388958215713501,0.0,0.0,3.478144407272339,0.445403516292572,0.0,0.936168909072876,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.118622787296772,-5.004947185516357
XTERMPOCAJJULA-UHFFFAOYSA-N,XTERMPOCAJJULA,Cc1ccc(-c2c(C)n([O-])c3c([n+]2=O)CCC3)o1,geom_drugs,True,batch4,-4.60871696472168,0.3185662031173706,3.966997146606445,5.091332912445068,2.250540256500244,0.7946953177452087,0.9190678596496582,0.7457547783851624,0.6111111044883728,0.0,2.30010199546814,0.0,0.005912912543863,6.153824329376221,0.2092218995094299,0.104747749865055,0.4198168516159057,0.0,0.0,4.0,14.0,3.0,1.0,0.0410000011324882,0.2205507606267929,-4.60871696472168
XTILSTQWLFVMKB-UHFFFAOYSA-O,XTILSTQWLFVMKB,CC1CC(CCN)(c2ccccc2)C(C)C[NH+]1C,geom_drugs,True,batch4,-6.5946221351623535,0.3005746304988861,2.673258066177368,1.897757053375244,2.228976488113404,0.9596272110939026,1.0,1.0,0.7222222089767456,0.0,2.180319309234619,0.0,0.0872901156544685,4.48824405670166,0.6622521877288818,0.1321755051612854,0.4764834642410278,0.0,0.0,16.0,28.0,0.0,2.0,0.0,0.3100544512271881,-6.5946221351623535
XTPBPGPAPLKZGO-UHFFFAOYSA-N,XTPBPGPAPLKZGO,CCN(CC)c1ccc2c(O)cc(=O)oc2c1,geom_drugs,True,batch4,-6.715827465057373,0.350754827260971,2.043814420700073,3.4658610820770264,2.401153087615967,0.7780071496963501,1.0,1.0,0.8823529481887817,1.0,1.9370348453521729,0.0,0.0263303220272064,4.75893497467041,0.4958725869655609,0.0483415126800537,0.7015970349311829,0.0,0.0,9.0,26.0,2.0,3.0,0.0,0.1330329030752182,-6.715827465057373
XTPHTAULHCTSQU-UHFFFAOYSA-N,XTPHTAULHCTSQU,COc1cccc(-c2ccc(C#N)c(=O)[nH]2)c1,geom_drugs,True,batch4,-6.122058868408203,0.3894189894199371,2.925635576248169,3.8799870014190674,2.092329978942871,0.7274265289306641,1.0,0.9192217588424684,0.7058823704719543,0.0,2.103744983673096,0.0,0.0,4.726363658905029,0.5351718664169312,0.0,0.513346791267395,0.0,0.0,6.0,17.0,2.0,2.0,0.0489999987185001,0.2441186606884002,-6.122058868408203
XTRDCTBWBMXGNG-UHFFFAOYSA-N,XTRDCTBWBMXGNG,Cc1cc(C)cc(NC(=O)c2cc(Cl)sc2Cl)c1,geom_drugs,True,batch4,-5.45270299911499,0.2942252159118652,1.007823467254639,2.396525859832764,2.950942277908325,0.8605878353118896,1.0,1.0,0.8333333134651184,0.0,2.343195915222168,0.0,0.0,1.5432302951812744,0.4754719734191894,0.0,1.0,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.278656005859375,-5.45270299911499
XTRHTVZAXYPHKZ-UHFFFAOYSA-N,XTRHTVZAXYPHKZ,CC1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1,geom_drugs,True,batch4,-6.106057167053223,0.2781967222690582,0.2149625420570373,1.6535661220550537,3.412508010864258,0.8969175815582275,1.0,1.0,0.8888888955116272,0.0,2.282280683517456,0.0,0.0,1.223628044128418,0.71140456199646,0.0,1.0,0.0,0.0,5.0,24.0,3.0,0.0,0.0,0.4613796770572662,-6.106057167053223
XTRQTPFMBWLGKS-UHFFFAOYSA-N,XTRQTPFMBWLGKS,O=C(NCC1CCCCC1)c1ccc(F)cc1Cl,geom_drugs,True,batch4,-6.21861457824707,0.293060690164566,0.868549644947052,2.2370259761810303,3.3656046390533447,0.8628817200660706,1.0,1.0,0.7777777910232544,0.0,2.4281997680664062,0.0,0.0,1.5700745582580566,0.5092349052429199,0.0,1.0,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.2046112865209579,-6.21861457824707
XTSITMAKTFEFFR-UHFFFAOYSA-N,XTSITMAKTFEFFR,O=C(NC(=S)N1CCCCCC1)c1ccccc1Cl,geom_drugs,True,batch4,-3.154350996017456,0.2669100165367126,1.1595700979232788,2.750208139419556,2.7168948650360107,0.9334193468093872,1.0,1.0,0.8421052694320679,0.0,2.3308072090148926,0.0,0.0,3.0152108669281006,0.0,0.0,0.5813385248184204,0.0,0.0,5.0,21.0,3.0,0.0,0.0,0.9705063700675964,-3.154350996017456
XUESCXAZEMEGCX-UHFFFAOYSA-N,XUESCXAZEMEGCX,S=C(Nc1ccc(Cl)cc1)NN1CCOCC1,geom_drugs,True,batch4,-4.931736946105957,0.3169181942939758,0.9382100701332092,2.2975399494171143,3.0145928859710693,0.8219641447067261,1.0,0.8714034557342529,0.8235294222831726,0.0,2.282716989517212,0.0,0.0,2.113908290863037,0.0,0.0,0.5203802585601807,0.0,0.0,5.0,16.0,4.0,2.0,0.0,0.161660760641098,-4.931736946105957
XUKAIIHIPUVRNV-UHFFFAOYSA-N,XUKAIIHIPUVRNV,Cc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)cs1,geom_drugs,True,batch4,-4.4394707679748535,0.3756828606128692,0.3083676993846893,1.720730185508728,3.262599468231201,0.7515985369682312,1.0,0.7433226108551025,0.8333333134651184,0.0,2.406939744949341,0.0,0.0125987799838185,3.529165983200073,0.6870517730712891,0.0129447150975465,0.4484348893165588,0.0,0.0,2.0,12.0,4.0,0.0,0.0,0.1490657478570938,-4.4394707679748535
XUKKFOCDAUQWAR-UHFFFAOYSA-N,XUKKFOCDAUQWAR,N=c1c2c(n(Cc3ccc(F)cc3)c3c1CCC3)CCCC2,geom_drugs,True,batch4,-3.602008104324341,0.2078468352556228,5.433712959289551,5.50584888458252,1.103124499320984,1.0053906440734863,0.81131911277771,0.7238799929618835,0.3636363744735718,1.0,1.9951069355010984,0.0,0.0218431167304515,5.974328517913818,0.3148198425769806,0.1496217846870422,0.8362365365028381,0.0,0.0,3.0,15.0,1.0,0.0,0.0,0.2678500115871429,-3.602008104324341
XUQLWPNBVYBCJX-UHFFFAOYSA-N,XUQLWPNBVYBCJX,COc1ccc(Br)c(C(=O)NC2CCCC2)c1,geom_drugs,True,batch4,-5.882047176361084,0.3079671561717987,0.6030709743499756,1.4000216722488403,3.3116984367370605,0.8360716700553894,1.0,1.0,0.8823529481887817,0.0,2.193354845046997,0.0,0.0,1.6800577640533447,0.3871955275535583,0.0,0.6697487235069275,0.0,0.0,3.0,24.0,2.0,2.0,0.0,0.1729538291692733,-5.882047176361084
XUZWOZKFEMGGGC-UHFFFAOYSA-N,XUZWOZKFEMGGGC,Cc1ccc(NC(=S)NCc2cccs2)c(C)c1,geom_drugs,True,batch4,-5.898650169372559,0.2696535289287567,1.334512710571289,2.693081378936768,3.004221200942993,0.8930752873420715,1.0,1.0,0.7777777910232544,1.0,1.73218035697937,0.0,0.0,2.8135578632354736,0.6356662511825562,0.0,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.2089654505252838,-5.898650169372559
XVFUNRWIAWXCIJ-UHFFFAOYSA-N,XVFUNRWIAWXCIJ,Cc1cccc(NC(=S)NCc2cccs2)c1C,geom_drugs,True,batch4,-5.4604973793029785,0.2703235745429992,2.105624198913574,3.616733312606812,2.592180728912353,0.8913548588752747,1.0,0.9711086750030518,0.7222222089767456,1.0,1.908874034881592,0.0,0.0,3.298413753509521,0.492899626493454,0.0,0.8388966917991638,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.1602871119976043,-5.4604973793029785
XVHCXMDEIPVAEH-UHFFFAOYSA-N,XVHCXMDEIPVAEH,C[N+]1(CC(O)c2ccccc2)CCCCCC1,geom_drugs,True,batch4,-6.268368721008301,0.2721058428287506,2.627479553222656,3.7884151935577393,2.2124431133270264,0.8869103789329529,1.0,1.0,0.7647058963775635,1.0,1.8024158477783203,0.0,0.0,4.479827404022217,0.507537841796875,0.0,1.0,0.0,0.0,4.0,30.0,2.0,1.0,0.0,0.1387655586004257,-6.268368721008301
XVXKHWPPBXOWKF-UHFFFAOYSA-N,XVXKHWPPBXOWKF,COC(=O)CC1=Nc2ccccc2NC(=O)C1,geom_drugs,True,batch4,-6.092271327972412,0.3699694573879242,1.061012625694275,2.734628438949585,2.639786720275879,0.7392688393592834,1.0,1.0,1.0,1.0,2.0543532371521,0.0,0.0,1.88530707359314,0.9864275455474854,0.0,1.0,0.0,0.0,6.0,20.0,5.0,3.0,0.1293333321809768,0.1260529160499572,-6.092271327972412
XWCXOUXWTBTXFG-UHFFFAOYSA-N,XWCXOUXWTBTXFG,CC(C)(C)C(=O)NC(Sc1ccccc1)C(Cl)(Cl)Cl,geom_drugs,True,batch4,-6.446257591247559,0.2447663694620132,1.4483650922775269,2.6880552768707275,2.860393047332764,1.0100644826889038,1.0,1.0,0.7894737124443054,1.0,1.8765019178390503,0.0,0.0,4.826661586761475,0.2041143178939819,0.0,0.2322136312723159,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.4595186710357666,-6.446257591247559
XWOGTNLTMIYPMR-UHFFFAOYSA-N,XWOGTNLTMIYPMR,Cc1ccccc1CC(=O)NCc1cccnc1,geom_drugs,True,batch4,-5.846634864807129,0.2983165681362152,1.533748745918274,2.989155530929565,2.8300578594207764,0.8354982137680054,1.0,1.0,0.7777777910232544,1.0,2.044771671295166,0.0,0.0,2.670808792114258,0.7107047438621521,0.0,0.7873421311378479,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.1467408537864685,-5.846634864807129
XWWOVLMXYSDZKT-UHFFFAOYSA-N,XWWOVLMXYSDZKT,O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccon1,geom_drugs,True,batch4,-5.906467914581299,0.3652788698673248,3.011175632476806,2.4340310096740723,3.0201897621154785,0.7508817315101624,0.9892282485961914,0.845880389213562,0.6842105388641357,1.0,1.923085570335388,0.0,0.016397152096033,1.755374550819397,0.3771775662899017,0.0276283752173185,1.0,0.0,0.0,2.0,14.0,2.0,1.0,0.0477333329617977,0.2547467350959778,-5.906467914581299
XXCFHBZIMWCJII-UHFFFAOYSA-N,XXCFHBZIMWCJII,COC(C(=O)Nc1c(F)cccc1F)c1ccccc1,geom_drugs,True,batch4,-6.4713335037231445,0.2954704165458679,1.9624295234680176,3.210856914520264,2.4090304374694824,0.8581792116165161,1.0,1.0,0.800000011920929,0.0,2.383261442184448,0.0,0.0,3.213736295700073,0.0,0.0,0.7425960898399353,0.0,0.0,0.0,17.0,3.0,2.0,0.0,0.146239772439003,-6.4713335037231445
XXJMCONSPXPKAA-CAOOACKPSA-N,XXJMCONSPXPKAA,C/C(=N\Nc1nccnc1Cl)c1ccc(F)cc1,geom_drugs,True,batch4,-5.298662662506104,0.3399106860160827,2.600603103637696,4.076087951660156,2.283616065979004,0.7896774411201477,1.0,0.8333140015602112,0.7222222089767456,0.0,2.301823139190674,0.0,0.0,2.8692739009857178,0.0,0.0,0.8751974701881409,0.0,0.0,2.0,14.0,4.0,0.0,0.0,0.1403672099113464,-5.298662662506104
XXSPADLRFLRABD-UHFFFAOYSA-N,XXSPADLRFLRABD,S=C(NC12CC3CC(CC(C3)C1)C2)N1CCOCC1,geom_drugs,True,batch4,-6.655213832855225,0.2527934312820434,2.7562973499298096,4.089725971221924,2.559319972991944,0.9517419338226318,1.0,1.0,0.6842105388641357,1.0,1.90740168094635,0.0,0.0,5.166877746582031,0.1369982957839965,0.0,0.9348104596138,0.0,0.0,8.0,26.0,1.0,0.0,0.0,0.1263286024332046,-6.655213832855225
XYJPKUCILBDKBY-UHFFFAOYSA-N,XYJPKUCILBDKBY,CC1=Nc2cc([N+](=O)[O-])ccc2NC(C)(C)C1,geom_drugs,True,batch4,-5.353251934051514,0.338601291179657,3.005823373794556,3.706463098526001,1.7626283168792725,0.7727885246276855,0.942353904247284,0.6201061010360718,0.7058823704719543,0.0,2.165396213531494,0.0,0.0,2.3437693119049072,0.0,0.0,0.7877599000930786,0.0,0.0,2.0,11.0,5.0,1.0,0.1254999935626983,0.110808715224266,-5.353251934051514
XYKFBBAZGDCEIB-UHFFFAOYSA-N,XYKFBBAZGDCEIB,COc1ccc(NC(C)=O)c2nc(C)c(C)nc12,geom_drugs,True,batch4,-3.854652404785156,0.2550142109394073,4.853243827819824,5.447621822357178,1.634213089942932,0.8085161447525024,0.7156356573104858,0.5722878575325012,0.4444444477558136,0.0,2.356102705001831,0.0,0.0,2.653918743133545,0.0,0.0,0.6949746012687683,0.0,0.0,3.0,11.0,2.0,1.0,0.0274000000208616,0.228890374302864,-3.854652404785156
XYQLFPYNYPWHTQ-UHFFFAOYSA-N,XYQLFPYNYPWHTQ,CC(=O)N(C)c1ccc(NC(=O)C(F)(F)F)cc1,geom_drugs,True,batch4,-5.41687536239624,0.352340817451477,1.6735659837722778,2.6978530883789062,3.1279642581939697,0.7623512744903564,1.0,0.9711086750030518,0.7777777910232544,1.0,2.011486768722534,0.0,0.0022247722372412,5.910499095916748,0.2024097144603729,0.0279244519770145,0.4332857429981231,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.172588437795639,-5.41687536239624
XYTWOKPZUAAXDM-UHFFFAOYSA-N,XYTWOKPZUAAXDM,C(=NC12CN3CN(CN(C3)C1)C2)c1cccnc1,geom_drugs,True,batch4,-6.376965999603272,0.3574836850166321,2.044508218765259,1.757399559020996,2.1875758171081543,0.8071684837341309,1.0,1.0,0.7222222089767456,0.0,2.468686103820801,0.0,0.0676111727952957,3.920891046524048,0.0,0.1539828926324844,0.3287780582904815,0.0,0.0,6.0,22.0,4.0,0.0,0.0,0.1296339184045791,-6.376965999603272
XYWBSNLQHCEMEP-UHFFFAOYSA-N,XYWBSNLQHCEMEP,COc1ccc(Br)cc1CN1CCCCCCC1,geom_drugs,True,batch4,-5.239706039428711,0.2892796695232391,3.341197967529297,3.5450446605682373,1.2995836734771729,0.9460071921348572,1.0,1.0,0.6666666865348816,0.0,2.442176103591919,0.0,0.0562145449221134,3.609483003616333,0.0,0.1172421872615814,0.7579030990600586,0.0,0.0,8.0,28.0,1.0,0.0,0.0,0.159543752670288,-5.239706039428711
XZBIIVPZTBJBHD-UHFFFAOYSA-N,XZBIIVPZTBJBHD,COc1ccc(P2(=O)Nc3ccccc3N2)cc1,geom_drugs,True,batch4,-6.056870937347412,0.3071807622909546,3.2223927974700928,4.2250657081604,1.8944880962371824,0.8069964051246643,1.0,0.6938678622245789,0.6666666865348816,2.0,1.9419705867767332,0.0,0.0,4.249564170837402,0.3252965807914734,0.0,0.1807957738637924,0.0,0.0,5.0,12.0,3.0,2.0,0.0,0.1561188697814941,-6.056870937347412
XZFXTFBEKIULJK-UHFFFAOYSA-N,XZFXTFBEKIULJK,Cc1noc(NC(=O)c2ccccc2)c1C#N,geom_drugs,True,batch4,-5.136549472808838,0.3355592489242553,3.869792222976685,5.23261833190918,2.333679676055908,0.7161290049552917,0.7893974184989929,0.6460495591163635,0.529411792755127,1.0,1.8017849922180176,0.0,0.0,4.123725414276123,0.2401636242866516,0.0,0.5732666850090027,0.0,0.0,3.0,12.0,2.0,0.0,0.1261333376169204,0.2646952271461487,-5.136549472808838
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XZYRLCARLHHZJT-UHFFFAOYSA-N,XZYRLCARLHHZJT,Cc1ccc(NCc2ccccc2O)c(C)c1,geom_drugs,True,batch4,-6.189120292663574,0.3186737895011902,2.3137028217315674,3.3768460750579834,1.9283617734909055,0.8049032092094421,1.0,1.0,0.7058823704719543,1.0,1.6961711645126345,0.0,0.0,3.51511025428772,0.7788643836975098,0.0,1.0,0.0,0.0,8.0,23.0,1.0,2.0,0.0,0.139346182346344,-6.189120292663574
YAABJMRUUQSQBM-UHFFFAOYSA-N,YAABJMRUUQSQBM,CCc1ccc(NC(=O)c2cnccn2)cc1,geom_drugs,True,batch4,-4.960569858551025,0.3638775050640106,0.1888905018568039,1.9161256551742556,3.288671970367432,0.7591971158981323,1.0,1.0,0.9411764740943908,0.0,2.44561505317688,0.0,0.0,3.27840805053711,0.0,0.0,0.3057090044021606,0.0,0.0,6.0,19.0,4.0,1.0,0.0,0.1360165625810623,-4.960569858551025
YAJMHGKJWGGGQE-UHFFFAOYSA-N,YAJMHGKJWGGGQE,O=C(NCCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch4,-5.205570220947266,0.2816116511821747,4.088059902191162,5.036168575286865,1.6682006120681765,0.879111111164093,0.984786093235016,0.8973469734191895,0.4545454680919647,0.0,2.1303086280822754,0.0,0.0,5.517523288726807,0.2066413909196853,0.0,1.0,0.0,0.0,4.0,18.0,1.0,0.0,0.0,0.1365147680044174,-5.205570220947266
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YAZBUQOJORLGJW-UHFFFAOYSA-N,YAZBUQOJORLGJW,CN1C(=O)NC(c2ccccc2Cl)C2=C1CC(C)(C)CC2=O,geom_drugs,True,batch4,-3.96544885635376,0.162360668182373,5.608175754547119,6.265610218048096,2.133490800857544,1.021964192390442,0.6339035630226135,0.6339035630226135,0.3181818127632141,0.0,2.2758495807647705,0.0,0.0001327409263467,7.697609901428223,0.0,0.041717279702425,0.6874769330024719,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.1961211264133453,-3.96544885635376
YBBLHFMDORKTJZ-UHFFFAOYSA-N,YBBLHFMDORKTJZ,O=[n+]1cc(-c2ccccc2)n([O-])c2c1CCCCC2,geom_drugs,True,batch4,-6.5353193283081055,0.3736537098884582,3.357451915740967,4.176846504211426,1.8955155611038208,0.8585233092308044,1.0,0.8932783007621765,0.6842105388641357,0.0,2.1130831241607666,0.0,0.1741391122341156,3.49912428855896,0.5321616530418396,0.178078293800354,1.0,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1194752007722854,-6.5353193283081055
YBCHTZBYMMNFKD-UHFFFAOYSA-N,YBCHTZBYMMNFKD,CCN(C(=S)Nc1ccccc1F)C1CCCCC1,geom_drugs,True,batch4,-6.028984546661377,0.2631941437721252,3.0002071857452397,3.8540329933166495,2.7801644802093506,0.9497634172439576,1.0,0.7964256405830383,0.6315789222717285,0.0,2.206752300262451,0.0,0.0,3.9279301166534415,0.2824605703353882,0.0,1.0,0.0,0.0,6.0,15.0,2.0,2.0,0.0,0.1705844700336456,-6.028984546661377
YBCQZRZPQCTREM-UHFFFAOYSA-N,YBCQZRZPQCTREM,CC(C)Cc1nc2n[nH]c(N)c2c2c1CCC2,geom_drugs,True,batch4,-4.722691535949707,0.3329153060913086,2.60494327545166,3.7710232734680176,2.380096435546875,0.7990537881851196,1.0,0.7935730814933777,0.7647058963775635,0.0,2.184358596801758,0.0,0.0,0.9625864028930664,0.9143528342247008,0.0,1.0,0.0,0.0,5.0,13.0,4.0,1.0,0.1264999955892563,0.214588925242424,-4.722691535949707
YBGZQNQZYYQXOC-UHFFFAOYSA-N,YBGZQNQZYYQXOC,Oc1c(Br)cc(Br)cc1CNc1ccccn1,geom_drugs,True,batch4,-5.314903736114502,0.2821733057498932,3.2416868209838867,4.082719802856445,1.7311809062957764,0.8143942356109619,0.9206330180168152,0.7716982960700989,0.5882353186607361,2.0,1.722743034362793,0.0,0.0,6.305243492126465,0.0,0.0,0.9485662579536438,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.0992084518074989,-5.314903736114502
YBOJFGVTLDFSGF-UHFFFAOYSA-N,YBOJFGVTLDFSGF,CC1(C)CC(=O)C=C(NCc2cccnc2)C1,geom_drugs,True,batch4,-6.254830360412598,0.2976358234882355,3.0675649642944336,4.407693386077881,2.3787784576416016,0.8187813758850098,0.9943947792053224,0.8454599976539612,0.6470588445663452,2.0,1.7294219732284546,0.0,0.0,6.297386646270752,0.0,0.0,1.0,0.0,0.0,7.0,15.0,2.0,1.0,0.0,0.1631805151700973,-6.254830360412598
YBVYKVJHNPGDHV-UHFFFAOYSA-N,YBVYKVJHNPGDHV,CN1CCN(Cc2cn3cccnc3n2)CC1,geom_drugs,True,batch4,-6.849088191986084,0.3655189871788025,1.2997174263000488,1.0015151500701904,2.7358226776123047,0.7882723808288574,1.0,1.0,0.8823529481887817,0.0,2.303602457046509,0.0,0.0545355565845966,1.4449423551559448,0.8968419432640076,0.1177907437086105,1.0,0.0,0.0,8.0,22.0,4.0,1.0,0.0,0.1383671015501022,-6.849088191986084
YBWAODOCZHFPFL-UHFFFAOYSA-N,YBWAODOCZHFPFL,O=C(NNc1cc(Cl)cc(Cl)c1)c1cccs1,geom_drugs,True,batch4,-5.783914089202881,0.3294330239295959,2.3541383743286133,3.802546262741089,2.546717643737793,0.7903082370758057,1.0,0.6938678622245789,0.7058823704719543,1.0,1.98491632938385,0.0,0.0,2.899810552597046,0.0,0.0,0.4987809360027313,0.0,0.0,3.0,12.0,3.0,0.0,0.0,0.1651100665330886,-5.783914089202881
YCCPWEQZQVZXOB-UHFFFAOYSA-N,YCCPWEQZQVZXOB,O=C(Nc1ccccc1)Oc1ccc[nH]c1=O,geom_drugs,True,batch4,-6.512451648712158,0.3984434902667999,1.6873217821121216,2.889192581176758,2.813318490982056,0.7156128883361816,1.0,0.7935730814933777,0.8235294222831726,1.0,1.976495742797852,0.0,0.0218647122383117,2.779727935791016,0.0,0.0457036569714546,0.5236443281173706,0.0,0.0,5.0,14.0,5.0,2.0,0.186499997973442,0.1528869867324829,-6.512451648712158
YCFPANWURAKUJX-UHFFFAOYSA-N,YCFPANWURAKUJX,O=C1C(C=Nc2ccccc2)=C(O)c2ccccc21,geom_drugs,True,batch4,-7.159843444824219,0.3334629535675049,1.190566062927246,1.3131495714187622,2.461655855178833,0.798308253288269,1.0,1.0,0.7894737124443054,0.0,2.287362575531006,0.0,0.0,3.129136323928833,0.0,0.0,0.2324146330356598,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1734426766633987,-7.159843444824219
YCKGNIXPYKLUIQ-UHFFFAOYSA-N,YCKGNIXPYKLUIQ,O=C(NC1CCCCC1)c1ccccc1-c1ccccc1,geom_drugs,True,batch4,-4.648605823516846,0.2395709306001663,4.344642639160156,4.778208255767822,1.300881028175354,0.9899067878723145,0.9710017442703248,0.8276538848876953,0.4285714328289032,1.0,2.033550500869751,0.0,0.0,4.808620929718018,0.2188693881034851,0.0,0.5467503070831299,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.1422412246465683,-4.648605823516846
YCNCDABLVFQUIN-UHFFFAOYSA-N,YCNCDABLVFQUIN,CC(=O)C1C(=O)NC23CCCCC2C1c1ccccc1O3,geom_drugs,True,batch4,-4.8873796463012695,0.2562731504440307,4.4560627937316895,5.0955023765563965,1.662628412246704,0.9359999895095824,1.0,0.8973469734191895,0.523809552192688,1.0,1.8530354499816892,0.0,0.0,4.579301357269287,0.5421003103256226,0.0,0.4655241370201111,0.0,0.0,2.0,18.0,2.0,2.0,0.0,0.19342902302742,-4.8873796463012695
YCNUSBREZUWZEV-UHFFFAOYSA-N,YCNUSBREZUWZEV,O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch4,-5.299098014831543,0.3261103630065918,3.385830402374268,3.995435953140259,1.4017553329467771,0.804415762424469,0.9123886823654176,0.6201061010360718,0.6111111044883728,0.0,2.122968912124634,0.0,0.0421995781362056,3.579122304916382,0.4013944864273071,0.0437435247004032,0.4058291614055633,0.0,0.0,4.0,11.0,4.0,2.0,0.0,0.1675311177968979,-5.299098014831543
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YHRSLOHHPAQMRY-UHFFFAOYSA-N,YHRSLOHHPAQMRY,CC(C)Cn1c(Cc2ccccc2)n[nH]c1=S,geom_drugs,True,batch4,-5.685806274414063,0.2962046861648559,2.520070791244507,1.752224683761597,2.38630485534668,0.838996410369873,1.0,0.8454599976539612,0.7058823704719543,1.0,1.6970442533493042,0.0,0.0,3.954589128494263,0.6285937428474426,0.0,0.615929901599884,0.0,0.0,9.0,16.0,3.0,1.0,0.0,0.1360919624567031,-5.685806274414063
YIAQOPPLMMNLDK-UHFFFAOYSA-N,YIAQOPPLMMNLDK,Cc1nc(Cl)sc1C(=O)Nc1cccc(Cl)c1C,geom_drugs,True,batch4,-5.263357639312744,0.2930921018123626,3.7020769119262695,3.88688850402832,0.9879021644592284,0.8443011045455933,1.0,0.9070757627487184,0.6666666865348816,1.0,1.9414279460906985,0.0,0.0,4.5913190841674805,0.3389729857444763,0.0,0.0829702094197273,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1478137820959091,-5.263357639312744
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YJUNUZINZAANKW-UHFFFAOYSA-N,YJUNUZINZAANKW,c1ccc(N2CCN(c3cnccn3)CC2)nc1,geom_drugs,True,batch4,-6.209378719329834,0.3833959698677063,0.3901555836200714,1.4794769287109375,3.152673959732056,0.8029247522354126,1.0,1.0,0.8333333134651184,0.0,2.215609073638916,0.0,0.1184417083859443,2.58362078666687,0.8180668354034424,0.1302429735660553,1.0,0.0,0.0,3.0,21.0,5.0,1.0,0.0,0.1254600137472152,-6.209378719329834
YJYPHIXNFHFHND-UHFFFAOYSA-N,YJYPHIXNFHFHND,COc1ccc2cccc(CCNC(C)=O)c2c1,geom_drugs,True,batch4,-5.388339996337891,0.2874219417572021,3.851439476013184,2.809814453125,0.8399258255958557,0.8433548212051392,0.9751304388046264,0.9192217588424684,0.6111111044883728,1.0,1.9039325714111328,0.0,0.0,5.432142734527588,0.8649170398712158,0.0,0.7891630530357361,0.0,0.0,5.0,17.0,1.0,2.0,0.0,0.1755629479885101,-5.388339996337891
YKGSFWJBAXDIPM-IEBDPFPHSA-N,YKGSFWJBAXDIPM,COC(=O)[C@@H]1[C@@H](C)OC(=O)N[C@H]1c1ccccc1,geom_drugs,True,batch4,-5.591745376586914,0.3199890553951263,3.041348934173584,4.211093902587891,2.044612407684326,0.8081147074699402,1.0,0.9970521926879884,0.7222222089767456,1.0,1.676250457763672,0.0,0.008000829257071,5.151144027709961,0.2387077063322067,0.0414477251470088,0.43399778008461,0.0,0.0,9.0,20.0,3.0,2.0,0.0463000014424324,0.6983373165130615,-5.591745376586914
YKHGGZBEURSGLY-UHFFFAOYSA-N,YKHGGZBEURSGLY,O=c1o[nH]c(-c2ccccc2)c1C1=NCCCCC1,geom_drugs,True,batch4,-3.90053129196167,0.2593064606189728,4.250458240509033,4.867061138153076,1.40651535987854,0.8523010611534119,0.8428025841712952,0.7198113203048706,0.5263158082962036,0.0,2.34618878364563,0.0,0.0,4.374588966369629,0.551180362701416,0.0,1.0,0.0,0.0,1.0,13.0,2.0,2.0,0.0,0.1718930900096893,-3.90053129196167
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YLCFGBYVOJNRHI-UHFFFAOYSA-N,YLCFGBYVOJNRHI,O=C(Cc1ccc(Cl)cc1Cl)Nc1ccncc1,geom_drugs,True,batch4,-6.34652042388916,0.3164081871509552,0.2976536154747009,1.9877134561538696,3.307212829589844,0.8227383494377136,1.0,1.0,0.8333333134651184,0.0,2.204437017440796,0.0,0.0,2.438873529434204,0.0,0.0,0.5585743188858032,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1302155554294586,-6.34652042388916
YLFAJUSVKHNKGA-UHFFFAOYSA-N,YLFAJUSVKHNKGA,CN(Cc1ccccc1)C(=S)Nc1cccnc1,geom_drugs,True,batch4,-6.173087120056152,0.2874890267848968,1.579874873161316,2.905867576599121,2.8051092624664307,0.8543655872344971,1.0,1.0,0.7777777910232544,1.0,1.9398536682128904,0.0,0.0,3.017340660095215,0.0,0.0,0.5793358087539673,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.5029330253601074,-6.173087120056152
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YLIQIMOIJAEMCF-UHFFFAOYSA-N,YLIQIMOIJAEMCF,Cc1ccc(NC(=S)NC2CCCC2)cc1C,geom_drugs,True,batch4,-5.599380970001221,0.2694878876209259,2.6384148597717285,3.661819696426392,3.2435708045959477,0.8701935410499573,1.0,0.8973469734191895,0.6470588445663452,2.0,1.9722669124603271,0.0,0.0,4.856906890869141,0.0,0.0,0.1518393158912658,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.1954845190048217,-5.599380970001221
YMFXOGHEUXAZOF-QPEQYQDCSA-N,YMFXOGHEUXAZOF,C/C(=N/NC(=O)c1ccc(Br)o1)c1cccs1,geom_drugs,True,batch4,-4.642724990844727,0.3093029856681824,4.001955986022949,3.580425500869751,2.468269824981689,0.7908243536949158,0.8347253203392029,0.598231315612793,0.529411792755127,0.0,2.292434930801392,0.0,0.0257304832339286,4.660652160644531,0.54799485206604,0.0438621938228607,0.3435249626636505,0.0,0.0,4.0,12.0,2.0,0.0,0.0,0.1369745433330536,-4.642724990844727
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YMNXBZJVOSEXJN-UHFFFAOYSA-N,YMNXBZJVOSEXJN,Cc1cccnc1NC(=S)NCc1ccco1,geom_drugs,True,batch4,-5.744429588317871,0.3342289328575134,1.592810869216919,1.4984331130981443,2.5030078887939453,0.7840286493301392,1.0,0.8454599976539612,0.8235294222831726,1.0,1.92932391166687,0.0,0.0,0.8555257320404053,0.900265097618103,0.0,1.0,1.0,0.6273524165153503,8.0,16.0,4.0,3.0,0.0,0.2574417293071747,-5.744429588317871
YMNZGCSITVSXJG-UHFFFAOYSA-N,YMNZGCSITVSXJG,Cc1cc(OC(C)C)nc(-c2ccccc2O)n1,geom_drugs,True,batch4,-5.310091972351074,0.3168825209140777,3.111215114593506,4.093181610107422,1.876842737197876,0.821419358253479,0.998416543006897,0.7935730814933777,0.6666666865348816,0.0,2.275116205215454,0.0,0.0,3.219337701797486,0.1495649665594101,0.0,0.2210126668214798,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.1158740296959877,-5.310091972351074
YMUOZXZDDBRJEP-UHFFFAOYSA-N,YMUOZXZDDBRJEP,CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12,geom_drugs,True,batch4,-4.529995918273926,0.1986066997051239,5.383303642272949,5.749734878540039,1.6415138244628906,0.8686164617538452,0.6362869739532471,0.5244695544242859,0.3684210479259491,1.0,1.7249503135681152,0.0,0.0206540748476982,3.8269248008728023,0.0,0.0455731377005577,0.3355167806148529,0.0,0.0,2.0,11.0,2.0,2.0,0.0299999993294477,0.4559067785739898,-4.529995918273926
YMYIVAPIPDPHMU-UHFFFAOYSA-N,YMYIVAPIPDPHMU,Cc1occc1C(=O)NC1CCCc2ccccc21,geom_drugs,True,batch4,-4.811267852783203,0.2559749782085418,3.650486707687378,2.962507486343384,1.7466658353805542,0.8656631112098694,0.8971930742263794,0.6979365348815918,0.5263158082962036,1.0,2.042529582977295,0.0,0.0,1.855191707611084,0.6469763517379761,0.0,0.8760157823562622,0.0,0.0,8.0,14.0,3.0,2.0,0.0,0.1246823742985725,-4.811267852783203
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YNDAWRFPSROKBH-UHFFFAOYSA-N,YNDAWRFPSROKBH,Cn1cc(C(=O)Nc2ccc3c(c2)CCC3)cn1,geom_drugs,True,batch4,-5.41788911819458,0.3295388221740722,2.7154831886291504,3.3810365200042725,1.932930588722229,0.8036988973617554,1.0,1.0,0.7222222089767456,0.0,2.220729112625122,0.0,0.0,4.308607578277588,0.4201665818691253,0.0,0.5861369371414185,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1483215242624282,-5.41788911819458
YNJALGVTFFIBEX-UHFFFAOYSA-N,YNJALGVTFFIBEX,CCOC(=S)SCc1cn2ccc(C)cc2n1,geom_drugs,True,batch4,-4.712490081787109,0.3814426362514496,2.7528796195983887,3.197357416152954,1.7806038856506348,0.833519697189331,1.0,0.6979365348815918,0.7058823704719543,1.0,1.7298583984375,0.0,0.1820245385169983,2.6696293354034424,0.7738862633705139,0.1952859312295913,1.0,0.0,0.0,5.0,13.0,3.0,1.0,0.0,0.1680238395929336,-4.712490081787109
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YNNCFQZWGFXGLZ-UHFFFAOYSA-N,YNNCFQZWGFXGLZ,O=C(NCc1ccco1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch4,-5.443618774414063,0.3456138372421264,1.7438156604766846,1.680484414100647,2.3574681282043457,0.7841433882713318,1.0,1.0,0.7894737124443054,0.0,2.366919994354248,0.0,0.0032739350572228,5.39336633682251,0.5200023651123047,0.0108993863686919,0.3356901407241821,0.0,0.0,2.0,20.0,3.0,1.0,0.0,0.1411367356777191,-5.443618774414063
YNRUIOVNDGBVOP-UHFFFAOYSA-N,YNRUIOVNDGBVOP,CC(C)c1nc2ccccn2c1NC1CCCCC1,geom_drugs,True,batch4,-5.7311859130859375,0.297771692276001,3.85146713256836,3.150408267974853,2.163482189178467,0.9339067935943604,0.9302417039871216,0.6938678622245789,0.5789473652839661,2.0,2.0461010932922363,0.0,0.1520511656999588,3.597493886947632,0.4045449793338775,0.1581774353981018,0.3746732771396637,0.0,0.0,3.0,12.0,3.0,1.0,0.0,0.1206720098853111,-5.7311859130859375
YNUKFHCQPMDEIC-UHFFFAOYSA-N,YNUKFHCQPMDEIC,Cc1cc(C)cc(NC(=S)Nc2ccccn2)c1,geom_drugs,True,batch4,-5.277812480926514,0.2796919047832489,3.457019329071045,4.212139129638672,2.1701393127441406,0.8503226041793823,1.0,0.8973469734191895,0.6111111044883728,2.0,1.883526086807251,0.0,0.0,4.423972606658936,0.33994060754776,0.0,0.8246905207633972,0.0,0.0,10.0,18.0,1.0,2.0,0.0,0.1797168850898742,-5.277812480926514
YOARALDHKFYYHF-UHFFFAOYSA-N,YOARALDHKFYYHF,O=c1c(Cc2ccc(F)cc2)c(O)ccn1C1CC1,geom_drugs,True,batch4,-6.352706909179688,0.2984917461872101,2.189779996871948,2.913468360900879,1.805808186531067,0.835211455821991,1.0,1.0,0.7894737124443054,1.0,1.7386388778686523,0.0,0.0,4.283385276794434,0.0,0.0,0.209979310631752,0.0,0.0,7.0,23.0,3.0,2.0,0.0,0.1840945035219192,-6.352706909179688
YOILXOMTHPUMRG-GXTWGEPZSA-N,YOILXOMTHPUMRG,CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@@H]21,geom_drugs,True,batch4,-6.938286304473877,0.2947610318660736,0.7881929874420166,2.0217297077178955,3.312433242797852,0.8414337038993835,1.0,1.0,0.8888888955116272,1.0,1.6663365364074707,0.0,0.0,4.5521321296691895,0.2546526193618774,0.0,0.3879689276218414,0.0,0.0,5.0,25.0,4.0,3.0,0.0,0.1616193950176239,-6.938286304473877
YOILXOMTHPUMRG-JSGCOSHPSA-N,YOILXOMTHPUMRG,CCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21,geom_drugs,True,batch4,-6.66469144821167,0.2949465811252594,0.4847998023033142,1.867337942123413,3.350938081741333,0.8411182761192322,1.0,1.0,0.8888888955116272,1.0,1.597407579421997,0.0,0.0,4.927457332611084,0.1027553975582122,0.0,0.4193579256534576,0.0,0.0,7.0,26.0,4.0,3.0,0.0,0.147578552365303,-6.66469144821167
YOILXOMTHPUMRG-TZMCWYRMSA-N,YOILXOMTHPUMRG,CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21,geom_drugs,True,batch4,-6.588787078857422,0.2945254743099212,0.2095665633678436,1.7267560958862305,3.3037149906158447,0.8418351411819458,1.0,1.0,0.9444444179534912,1.0,1.901217103004456,0.0,0.0,4.616649627685547,0.4876368641853332,0.0,1.0,0.0,0.0,14.0,26.0,4.0,3.0,0.0,0.1067265272140502,-6.588787078857422
YOMCMCXNHFXHSG-UHFFFAOYSA-N,YOMCMCXNHFXHSG,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch4,-5.25891637802124,0.2617263495922088,4.008663654327393,4.076450824737549,1.0371756553649902,1.1530609130859375,1.0,0.9548940062522888,0.5600000023841858,0.0,2.1304874420166016,0.0,0.0255621746182441,5.4015889167785645,0.3023449778556824,0.0858723670244216,0.4953362345695495,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1735212206840515,-5.25891637802124
YONOEZZTUAGYKJ-UHFFFAOYSA-N,YONOEZZTUAGYKJ,Cc1c(C)c(C)c(CN2CCSCC2)c(C)c1C,geom_drugs,True,batch4,-4.406920433044434,0.282514750957489,4.520777702331543,4.214234352111816,0.7172708511352539,0.9702652096748352,0.9767087697982788,0.8017104268074036,0.5,0.0,2.26766300201416,0.0,0.0640741437673568,3.591562509536743,0.0,0.1331556141376495,0.9118077754974364,0.0,0.0,3.0,18.0,1.0,0.0,0.0,0.1668845266103744,-4.406920433044434
YOUWVLSTAZVPHM-UHFFFAOYSA-N,YOUWVLSTAZVPHM,CCC(C(=O)c1ccc(O)cc1)c1ccccc1,geom_drugs,True,batch4,-5.919101715087891,0.3064446449279785,0.2677507102489471,1.9859100580215452,3.220926284790039,0.8385949730873108,1.0,1.0,1.0,0.0,2.184839963912964,0.0,0.0,4.598878860473633,0.7504872679710388,0.0,0.5309194922447205,0.0,0.0,8.0,28.0,2.0,1.0,0.0,0.163047581911087,-5.919101715087891
YOYUFTAJOSRLKE-UHFFFAOYSA-O,YOYUFTAJOSRLKE,Clc1ccc(CNC2C[NH+]3CCC2CC3)cc1,geom_drugs,True,batch4,-6.317650318145752,0.3164965510368347,1.3064064979553225,2.7965807914733887,2.7510440349578857,0.8571469783782959,1.0,1.0,0.8823529481887817,1.0,2.0639760494232178,0.0,0.067745417356491,5.00499153137207,0.3665676414966583,0.1529720723628997,0.9394956827163696,0.0,0.0,7.0,24.0,2.0,2.0,0.0,0.1658371984958648,-6.317650318145752
YPFYOAJCSYWUGO-UHFFFAOYSA-N,YPFYOAJCSYWUGO,CC(NC(=O)Cc1ccccc1)c1ccccc1,geom_drugs,True,batch4,-5.897729396820068,0.2887309491634369,1.908401370048523,3.2619075775146484,2.4637491703033447,0.8520717024803162,1.0,1.0,0.7777777910232544,1.0,1.8530001640319824,0.0,0.0,2.803898572921753,0.0,0.0,0.5094214677810669,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.1872117221355438,-5.897729396820068
YPHZJQMDKAWHGU-UHFFFAOYSA-N,YPHZJQMDKAWHGU,Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)OCO2,geom_drugs,True,batch4,-5.703863143920898,0.2942548096179962,3.846484661102295,4.655019283294678,1.5305187702178955,0.8319426774978638,0.9749765992164612,0.7198113203048706,0.6000000238418579,1.0,2.019593477249145,0.0,0.0,4.527297496795654,0.3087119460105896,0.0,0.889036238193512,0.0,0.0,5.0,13.0,4.0,3.0,0.0,0.1345118135213852,-5.703863143920898
YPTSTYVADCNXPE-UHFFFAOYSA-N,YPTSTYVADCNXPE,CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1O,geom_drugs,True,batch4,-5.501168727874756,0.2770656645298004,4.53945255279541,3.663203239440918,1.571683645248413,0.7974767088890076,0.809753954410553,0.6719930768013,0.5,1.0,1.8239446878433228,0.0,0.0012257355265319,7.0167741775512695,0.6917723417282104,0.0467812344431877,0.4495812952518463,0.0,0.0,2.0,13.0,2.0,1.0,0.0625833347439765,0.175745278596878,-5.501168727874756
YPVDGOLAQRWMKP-UHFFFAOYSA-N,YPVDGOLAQRWMKP,Cc1[nH]c2ccccc2c(=O)c1SC(F)(F)C(F)C(F)(F)F,geom_drugs,True,batch4,-5.824475765228272,0.2880881726741791,0.3141520023345947,1.5125830173492432,3.113122701644897,0.8864229321479797,1.0,1.0,0.8636363744735718,0.0,2.1380808353424072,0.0,0.0128495981916785,2.504063129425049,0.7484948039054871,0.0145035665482282,0.3969122171401977,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1557114571332931,-5.824475765228272
YPVDWYVKCLLBJZ-UHFFFAOYSA-N,YPVDWYVKCLLBJZ,O=S1(=O)C=CC(Sc2nc3ccccc3[nH]2)C1,geom_drugs,True,batch4,-6.1401567459106445,0.3570006191730499,0.6615922451019287,2.305758237838745,2.984433889389038,0.7553261518478394,1.0,0.8454599976539612,0.8823529481887817,1.0,1.984931707382202,0.0,0.0,2.97939682006836,0.6560379266738892,0.0,0.5964280962944031,0.0,0.0,2.0,16.0,4.0,1.0,0.0469999983906745,0.1978772133588791,-6.1401567459106445
YQBGAGYLFPRNEM-UHFFFAOYSA-N,YQBGAGYLFPRNEM,O=C1c2ccccc2C(=O)N1CNc1ccccc1,geom_drugs,True,batch4,-6.996504306793213,0.3288793563842773,0.6509377956390381,2.22448468208313,3.098209381103516,0.8046165108680725,1.0,1.0,0.8947368264198303,0.0,2.1823198795318604,0.0,0.0,2.3864994049072266,0.0,0.0,0.768966555595398,0.0,0.0,3.0,20.0,4.0,0.0,0.0,0.2446778863668441,-6.996504306793213
YQKDQULSANYGFU-UHFFFAOYSA-O,YQKDQULSANYGFU,O=C(C[n+]1ccccc1)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch4,-7.337861061096191,0.3101831376552582,1.4340269565582275,1.5227081775665283,2.6715991497039795,0.8365304470062256,1.0,1.0,0.8999999761581421,0.0,2.283045530319214,0.0,0.005543609149754,2.7814371585845947,0.0,0.0115836160257458,0.7078604102134705,0.0,0.0,8.0,22.0,3.0,1.0,0.0,0.294449120759964,-7.337861061096191
YQNWZWMKLDQSAC-UHFFFAOYSA-O,YQNWZWMKLDQSAC,Cc1ccc(Sc2ccccc2N2CC[NH2+]CC2)c(C)c1,geom_drugs,True,batch4,-5.305740833282471,0.2524836957454681,3.5241787433624268,4.502639293670654,2.552964925765991,1.0456486940383911,1.0,0.9970521926879884,0.523809552192688,0.0,2.2877330780029297,0.0,0.0001353467232547,8.225902557373047,0.2196153104305267,0.1496285647153854,0.9290608763694764,0.0,0.0,7.0,20.0,0.0,1.0,0.0,0.1675497591495514,-5.305740833282471
YQOFPHYIDLHGEW-UHFFFAOYSA-N,YQOFPHYIDLHGEW,CCC(=O)N1CCN=C1SCc1ccc(F)cc1,geom_drugs,True,batch4,-4.9228596687316895,0.3114464581012726,1.8164771795272827,3.240370988845825,2.4330732822418213,0.8459354639053345,1.0,0.9698926210403442,0.7777777910232544,0.0,2.205340385437012,0.0,0.0206474158912897,4.959573268890381,0.1861614882946014,0.0895468369126319,1.0,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.1540900766849517,-4.9228596687316895
YQXJLLSJWIMNFV-UHFFFAOYSA-N,YQXJLLSJWIMNFV,CN(C)S(=O)(=O)c1ccc(-n2cccc2)cc1,geom_drugs,True,batch4,-5.987223148345947,0.337919682264328,2.6731879711151123,3.9958980083465576,2.3405447006225586,0.7923154234886169,1.0,0.94516521692276,0.6470588445663452,0.0,2.527228832244873,0.0,0.0,5.966866493225098,0.273302674293518,0.0,0.6386216282844543,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.2577896118164062,-5.987223148345947
YQZYYHOIITXJNH-UHFFFAOYSA-N,YQZYYHOIITXJNH,Cc1ccc(C(NC(=O)N2CCCC2)C(Cl)(Cl)Cl)cc1F,geom_drugs,True,batch4,-4.944797515869141,0.2540257275104522,3.9901509284973145,4.596981048583984,2.07399582862854,1.0260357856750488,1.0,0.983690083026886,0.5714285969734192,0.0,2.1055917739868164,0.0,0.0010737793054431,6.65714168548584,0.1729821413755417,0.042618528008461,0.2083517014980316,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.1227827593684196,-4.944797515869141
YRBRQMOTEHVYKW-UHFFFAOYSA-N,YRBRQMOTEHVYKW,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc[nH]1,geom_drugs,True,batch4,-6.1149091720581055,0.3291167616844177,0.8556749224662781,1.6983500719070437,3.0363683700561523,0.7951540946960449,1.0,1.0,0.8421052694320679,1.0,1.93890643119812,0.0,0.0073778103105723,4.503887176513672,0.5943891406059265,0.0112853702157735,0.2911286652088165,0.0,0.0,2.0,20.0,3.0,2.0,0.0,0.1495736241340637,-6.1149091720581055
YRDIFWYHRMGHLI-UHFFFAOYSA-O,YRDIFWYHRMGHLI,O=S(=O)(c1ccc(F)cc1)N1CCC[NH2+]CC1,geom_drugs,True,batch4,-6.536683559417725,0.3947637379169464,0.5407075881958008,2.170221328735352,3.190568923950196,0.799971342086792,1.0,1.0,1.0,0.0,2.184901237487793,0.0,0.1389340311288833,3.536415338516236,0.7029063701629639,0.1429211348295211,0.164044976234436,0.0,0.0,10.0,26.0,4.0,1.0,0.0,0.2006279230117797,-6.536683559417725
YRIPPFUZJJZPAL-UHFFFAOYSA-N,YRIPPFUZJJZPAL,O=C1C2CC(O)CN2C(=S)N1Cc1ccccc1,geom_drugs,True,batch4,-7.438524723052978,0.3079255223274231,0.4098618626594543,1.8959171772003172,3.261896848678589,0.8204444646835327,1.0,1.0,0.9444444179534912,1.0,1.8021639585494995,0.0,0.0,3.550692081451416,0.0,0.0,0.1226034089922905,0.0,0.0,5.0,22.0,3.0,2.0,0.0,0.4762563407421112,-7.438524723052978
YROYCWBOGXLXOH-UHFFFAOYSA-N,YROYCWBOGXLXOH,O=C1N2CCSC2=NC1(Nc1ccccn1)C(F)(F)F,geom_drugs,True,batch4,-6.492987632751465,0.3259540498256683,0.719467282295227,2.2457966804504395,2.9113452434539795,0.8150250911712646,1.0,1.0,1.0,0.0,2.13992691040039,0.0,0.0097138313576579,1.7173646688461304,0.3211207687854767,0.0168289840221405,0.9074242115020752,0.0,0.0,3.0,18.0,5.0,1.0,0.0,0.7170296311378479,-6.492987632751465
YRUHMKBLHRLJBT-UHFFFAOYSA-N,YRUHMKBLHRLJBT,COc1cc(Nc2nnc(C)s2)c(Cl)cc1Cl,geom_drugs,True,batch4,-5.473949432373047,0.3352426886558532,2.6886324882507324,4.090619087219238,2.2640984058380127,0.7958996295928955,1.0,0.7076653242111206,0.7058823704719543,0.0,2.155293703079224,0.0,0.0,2.917421817779541,0.6439701914787292,0.0,0.7218689918518066,0.0,0.0,2.0,12.0,3.0,1.0,0.0,0.1676425188779831,-5.473949432373047
YSFVAGBTVUXNBT-UHFFFAOYSA-N,YSFVAGBTVUXNBT,CCc1ccc(N2C(=O)CC(=O)NC2=O)cc1,geom_drugs,True,batch4,-6.353001117706299,0.3923687040805816,0.7684694528579712,2.205583095550537,3.1064112186431885,0.7354838848114014,1.0,0.9410965442657472,0.9411764740943908,0.0,2.563124418258667,0.0,0.0208016913384199,1.4858169555664062,0.5987714529037476,0.0433644540607929,0.7937555313110352,0.0,0.0,1.0,15.0,5.0,1.0,0.1080000028014183,0.118670716881752,-6.353001117706299
YSGDHIIQUUQLIY-UHFFFAOYSA-N,YSGDHIIQUUQLIY,COc1cc2c(cc1OC)C(=S)NC1(CCCC1)C2,geom_drugs,True,batch4,-4.990096092224121,0.2729274034500122,3.8245773315429688,4.0604329109191895,1.3611388206481934,0.912200689315796,1.0,0.8973469734191895,0.5789473652839661,0.0,2.2253308296203613,0.0,0.0,6.958990573883057,0.3173454999923706,0.0,0.3633955717086792,0.0,0.0,8.0,18.0,2.0,2.0,0.0,0.1490656584501266,-4.990096092224121
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YSNHJHMTWAPYLU-UHFFFAOYSA-N,YSNHJHMTWAPYLU,CSc1ccc(Cl)c(C(=O)NC2CCCC2)c1,geom_drugs,True,batch4,-6.185074806213379,0.298091858625412,0.8726953268051147,2.150213718414306,3.2567100524902344,0.8532472848892212,1.0,1.0,0.8823529481887817,0.0,2.1663074493408203,0.0,0.0,1.4727808237075806,0.5505124926567078,0.0,1.0,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.1680992841720581,-6.185074806213379
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YTLJAXHEKBPJQN-UHFFFAOYSA-N,YTLJAXHEKBPJQN,Cc1cccc(NC(=S)NC2CCSc3ccccc32)c1,geom_drugs,True,batch4,-5.397398471832275,0.2444991171360016,4.051929473876953,4.728179931640625,2.532750606536865,1.013218641281128,1.0,0.7716982960700989,0.523809552192688,1.0,1.8276370763778689,0.0,0.0,4.276155948638916,0.2870936989784241,0.0,0.8362445831298828,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.1376800090074539,-5.397398471832275
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YVGHONIDDFLTOD-SNAWJCMRSA-N,YVGHONIDDFLTOD,Cc1ccnc(NC(=O)/C=C/c2cccs2)c1,geom_drugs,True,batch4,-5.207294464111328,0.3065930902957916,4.031388759613037,4.768916606903076,3.039593458175659,0.7799569964408875,0.8768365383148193,0.6719930768013,0.5882353186607361,1.0,1.854252934455872,0.0,0.0,4.8793253898620605,0.2170448899269104,0.0,0.5766907334327698,0.0,0.0,4.0,13.0,3.0,1.0,0.0,0.1674630492925644,-5.207294464111328
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YVKDUIAAPBKHMJ-MOPGFXCFSA-N,YVKDUIAAPBKHMJ,CSc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1,geom_drugs,True,batch4,-5.867936611175537,0.2554921209812164,3.715145587921143,4.111974716186523,1.3037185668945312,1.0127885341644287,1.0,1.0,0.5714285969734192,0.0,2.167241334915161,0.0,0.0021274164319038,6.910544395446777,0.1288399845361709,0.1329656094312667,0.1408954560756683,0.0,0.0,4.0,20.0,0.0,1.0,0.0,0.1334663331508636,-5.867936611175537
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YVSCGIYKVGXFDT-UHFFFAOYSA-N,YVSCGIYKVGXFDT,Cc1cnc(NC(=O)CSc2ccccc2)s1,geom_drugs,True,batch4,-4.587653636932373,0.2895138561725616,2.9086949825286865,4.295854091644287,2.415504693984986,0.8074551820755005,0.8906340003013611,0.598231315612793,0.5882353186607361,1.0,2.094171524047852,0.0,0.0,3.640939950942993,0.4164399802684784,0.0,0.3315729200839996,0.0,0.0,3.0,12.0,3.0,1.0,0.0,0.1130799725651741,-4.587653636932373
YVVJRVTYRVOCJT-UHFFFAOYSA-N,YVVJRVTYRVOCJT,CN1CCN(NC(=O)c2cccc(Br)c2)CC1,geom_drugs,True,batch4,-5.078775405883789,0.3545106947422027,0.4504762887954712,1.4080806970596311,3.0621862411499023,0.8378207683563232,1.0,1.0,0.8823529481887817,0.0,2.28784441947937,0.0,0.105781152844429,4.196131706237793,0.5138133764266968,0.1355637460947036,0.3900231719017029,0.0,0.0,9.0,22.0,4.0,1.0,0.0,0.110802948474884,-5.078775405883789
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ZGMIGNCBBQMJEL-DTQAZKPQSA-N,ZGMIGNCBBQMJEL,C/C(=N\N1C(C)CCCC1C)c1ccccc1O,geom_drugs,True,batch4,-5.859157562255859,0.2693006992340088,3.756927013397217,4.645869255065918,2.32119083404541,0.8939928412437439,1.0,1.0,0.5555555820465088,1.0,1.801360845565796,0.0,0.0,6.340178489685059,0.0,0.0,0.4587881565093994,0.0,0.0,8.0,23.0,2.0,0.0,0.0,0.2762466073036194,-5.859157562255859
ZGMYXIGTYUMVLR-UHFFFAOYSA-N,ZGMYXIGTYUMVLR,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)cn1,geom_drugs,True,batch4,-5.337314128875732,0.3691570162773132,1.7689075469970703,1.650804042816162,3.2575161457061768,0.7664229273796082,1.0,0.7814270853996277,0.7222222089767456,0.0,2.232778549194336,0.0,0.0246238056570291,1.6875749826431274,0.5494040250778198,0.0436224117875099,0.5464440584182739,1.0,0.6723847389221191,6.0,13.0,4.0,1.0,0.0,0.1753197014331817,-5.337314128875732
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ZLKNMNXYMFJRNP-UHFFFAOYSA-N,ZLKNMNXYMFJRNP,O=C(CCl)Nc1cccc(N2CCCC2=O)c1,geom_drugs,True,batch4,-6.845709323883057,0.3366478085517883,2.6881837844848637,2.2340011596679688,2.9546568393707275,0.7809032201766968,1.0,0.9970521926879884,0.7058823704719543,1.0,1.80735456943512,0.0,0.0,5.395026206970215,0.6376408934593201,0.0,0.2708500921726227,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.1375146508216858,-6.845709323883057
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ZMXMYXKICFIOOQ-UHFFFAOYSA-N,ZMXMYXKICFIOOQ,C#CCNc1c2c(nc3ncnn13)CC(C)CC2,geom_drugs,True,batch4,-4.719629287719727,0.3179767429828644,3.298583030700684,3.985053300857544,1.832617998123169,0.8058781623840332,1.0,0.9232904314994812,0.7222222089767456,1.0,1.769207000732422,0.0,0.0,4.704871654510498,0.3060900568962097,0.0,0.654566764831543,0.0,0.0,5.0,19.0,4.0,1.0,0.0,0.1617683172225952,-4.719629287719727
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ZOGOKWMZPSMNOR-UHFFFAOYSA-N,ZOGOKWMZPSMNOR,CNC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch4,-6.801594257354736,0.2654441297054291,0.3954310715198517,2.1250598430633545,3.1024768352508545,0.9046021699905396,1.0,1.0,0.8888888955116272,1.0,2.020754337310791,0.0,0.0,3.0003111362457275,0.5758833289146423,0.0,0.2684248983860016,0.0,0.0,6.0,23.0,3.0,3.0,0.0,0.1810079514980316,-6.801594257354736
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ZOJVBEHYEJFZEC-UHFFFAOYSA-N,ZOJVBEHYEJFZEC,Cc1ccc(NC(=O)Cn2ccnc2)cc1C,geom_drugs,True,batch4,-6.101390838623047,0.356503427028656,0.4051716327667236,1.4703240394592283,3.290521144866944,0.7826809883117676,1.0,1.0,0.9411764740943908,0.0,2.1691455841064453,0.0,0.0249643195420503,5.521183490753174,0.0,0.1920139193534851,0.5887171626091003,0.0,0.0,5.0,19.0,4.0,1.0,0.0,0.1175968721508979,-6.101390838623047
ZOKYQBGBQRUYJC-UHFFFAOYSA-O,ZOKYQBGBQRUYJC,O=C1CN=C([NH2+]c2ccc(Cl)cc2)N1c1ccccc1,geom_drugs,True,batch4,-4.62790584564209,0.2877702713012695,3.4761111736297607,4.581449031829834,2.007927656173706,0.8832401633262634,1.0,0.7814270853996277,0.6000000238418579,0.0,2.403866767883301,0.0,0.0091915447264909,5.142841339111328,0.2865524888038635,0.0472328327596187,0.5312046408653259,0.0,0.0,2.0,13.0,3.0,0.0,0.0,0.1365217864513397,-4.62790584564209
ZOMWBALGUNGSQR-UHFFFAOYSA-N,ZOMWBALGUNGSQR,CC(=O)N1CC(=O)Nc2ccc(C)cc2C1c1ccccc1,geom_drugs,True,batch4,-5.343929290771484,0.2188979089260101,4.670493125915527,4.993673324584961,1.1358927488327026,0.9833978414535522,0.885080873966217,0.7976417541503906,0.409090906381607,1.0,1.9628145694732664,0.0,0.0,6.579952716827393,0.1102558076381683,0.0,0.4921315312385559,0.0,0.0,5.0,16.0,1.0,1.0,0.0,0.1504210978746414,-5.343929290771484
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ZPLOIFNFWYUYER-UHFFFAOYSA-N,ZPLOIFNFWYUYER,O=S(=O)(Nc1ccncc1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch4,-3.448314666748047,0.2886353731155395,3.639403820037842,3.73750901222229,0.9536036849021912,0.8166021704673767,0.91250878572464,0.6201061010360718,0.6111111044883728,1.0,2.0718448162078857,0.0,0.0,4.678775787353516,0.3044614791870117,0.0,0.458847314119339,0.0,0.0,4.0,11.0,3.0,0.0,0.0,0.1231355220079422,-3.448314666748047
ZPRLDCBLJUFUMQ-UHFFFAOYSA-N,ZPRLDCBLJUFUMQ,Cc1cccc(C(=O)c2c(N)sc3c2CCCC3)c1,geom_drugs,True,batch4,-5.592137813568115,0.2504539489746094,3.779415845870972,3.20952582359314,2.2370338439941406,0.8957706093788147,0.927312195301056,0.8454599976539612,0.5263158082962036,1.0,2.0406570434570312,0.0,0.0,2.776319980621338,0.7086596488952637,0.0,0.3853909969329834,1.0,0.9458935260772704,5.0,16.0,1.0,1.0,0.0,0.1721023917198181,-5.592137813568115
ZQCOOFUZAJGELK-UHFFFAOYSA-N,ZQCOOFUZAJGELK,CCC(=O)Nc1ccccc1C(=O)N1CCCC1,geom_drugs,True,batch4,-4.493952751159668,0.3024991154670715,3.805684804916382,3.3244149684906006,1.5491045713424685,0.8453333377838135,1.0,0.8235852122306824,0.6111111044883728,0.0,2.182990789413452,0.0,0.0,1.9681963920593264,0.6396968960762024,0.0,0.7354318499565125,0.0,0.0,3.0,17.0,3.0,2.0,0.0,0.1515522003173828,-4.493952751159668
ZQDKPOUDFAOKKS-UHFFFAOYSA-N,ZQDKPOUDFAOKKS,Cc1ccc(C(=O)CNc2ccccc2)cc1,geom_drugs,True,batch4,-5.79572343826294,0.3293462991714477,0.5992332696914673,2.127104520797729,3.2964460849761963,0.7904229164123535,1.0,1.0,0.8823529481887817,1.0,1.890386939048767,0.0,0.0,1.3833839893341064,0.6181811690330505,0.0,1.0,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.165244460105896,-5.79572343826294
ZQJGHSRGBYJVOY-UHFFFAOYSA-N,ZQJGHSRGBYJVOY,CCCN1CNC(=S)N(c2cc(C)ccc2C)C1,geom_drugs,True,batch4,-4.973362922668457,0.262029081583023,3.8015329837799072,4.924559116363525,2.6318044662475586,0.9150680899620056,1.0,0.7798356413841248,0.5555555820465088,1.0,1.8586132526397705,0.0,0.0,4.385394096374512,0.3688797354698181,0.0,0.6128906011581421,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.1281416565179824,-4.973362922668457
ZQSJDRFUHQIELI-UHFFFAOYSA-N,ZQSJDRFUHQIELI,O=C(Cc1ccc(F)cc1)NCc1cccnc1,geom_drugs,True,batch4,-5.750145435333252,0.326288104057312,1.196728229522705,2.715752124786377,2.7626640796661377,0.79449462890625,1.0,1.0,0.8333333134651184,1.0,1.8734807968139648,0.0,0.0,2.6097874641418457,0.0,0.0,0.5140830278396606,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1475367099046707,-5.750145435333252
ZQUQDQWYWFTNCI-UHFFFAOYSA-N,ZQUQDQWYWFTNCI,Cc1noc(-c2ccccc2)c1C1(O)CCCCCC1,geom_drugs,True,batch4,-4.915773868560791,0.2155822515487671,4.179572105407715,4.134082794189453,0.7675260901451111,0.9496774077415466,0.8494817614555359,0.7935730814933777,0.5,1.0,1.7837814092636108,0.0,0.0,3.232166290283203,0.7449443340301514,0.0,1.0,1.0,0.3331325948238373,5.0,14.0,1.0,2.0,0.0,0.1433235704898834,-4.915773868560791
ZRHIXOCIICXSFL-UHFFFAOYSA-N,ZRHIXOCIICXSFL,CCOC(=O)NC1c2ccccc2Oc2ccccc21,geom_drugs,True,batch4,-4.032159805297852,0.2703617215156555,4.920759677886963,4.761953830718994,0.5924322605133057,0.873060941696167,0.8493748307228088,0.6501182317733765,0.449999988079071,0.0,2.109958410263061,0.0,0.0441636890172958,3.121549367904663,0.5258365869522095,0.0442316941916942,0.2776337563991546,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.1432146877050399,-4.032159805297852
ZRHQVYMRGGKRQO-UHFFFAOYSA-N,ZRHQVYMRGGKRQO,O=C(CN1C2=NCCCN2c2ccccc21)c1cccs1,geom_drugs,True,batch4,-5.515612602233887,0.2469463050365448,3.980683326721192,4.579854488372803,1.6016361713409424,0.929691731929779,0.9507184028625488,0.7457547783851624,0.523809552192688,1.0,1.8938016891479488,0.0,0.0031152018345892,6.069574356079102,0.1552708894014358,0.0488158725202083,0.3883697688579559,0.0,0.0,2.0,13.0,2.0,0.0,0.0,0.1303902417421341,-5.515612602233887
ZRJBRTSDQJUITB-UHFFFAOYSA-N,ZRJBRTSDQJUITB,O=C(NNc1cccc(Cl)c1)c1cccnc1Cl,geom_drugs,True,batch4,-6.235502243041992,0.3191263377666473,1.1394494771957395,2.4359054565429688,2.9682748317718506,0.8042724132537842,1.0,1.0,0.9444444179534912,1.0,1.9551609754562376,0.0,0.0,1.6393131017684937,0.4347226023674011,0.0,1.0,0.0,0.0,2.0,18.0,4.0,0.0,0.0,0.1412848532199859,-6.235502243041992
ZRKFQYIMFVKVNM-UHFFFAOYSA-N,ZRKFQYIMFVKVNM,O=C1CC(c2ccccc2)=Nc2ccc(Br)cc2N1,geom_drugs,True,batch4,-5.313148498535156,0.3033238351345062,3.740946292877197,4.050351619720459,1.1332837343215942,0.843899667263031,1.0,0.8446642756462097,0.6315789222717285,0.0,2.1717429161071777,0.0,0.0,5.151350021362305,0.3051713109016418,0.0,0.8295977115631104,0.0,0.0,4.0,13.0,2.0,2.0,0.0,0.1553410440683365,-5.313148498535156
ZSBGJIPLRFDOJE-UHFFFAOYSA-N,ZSBGJIPLRFDOJE,CS(=O)(=O)Nc1ccc(-c2ccccc2)cc1,geom_drugs,True,batch4,-5.730495452880859,0.3352029621601105,0.6830787062644958,2.136116504669189,3.412792921066284,0.7827669978141785,1.0,0.9711086750030518,0.8235294222831726,1.0,1.927150130271912,0.0,0.0,2.99846625328064,0.648952305316925,0.0,0.8530847430229187,1.0,0.466758519411087,6.0,19.0,3.0,0.0,0.0,0.1486661285161972,-5.730495452880859
ZSGBOAMRFOYKHN-UHFFFAOYSA-N,ZSGBOAMRFOYKHN,C=CCNc1c2c(nc3nnnn13)CCCC2,geom_drugs,True,batch4,-3.725205421447754,0.2507577836513519,5.195189952850342,6.172092914581299,1.9495906829833984,0.7519426345825195,0.5640904307365417,0.4766512811183929,0.294117659330368,1.0,2.0312576293945312,0.0,0.0,8.352568626403809,0.0,0.0,0.3882107436656952,0.0,0.0,3.0,11.0,1.0,0.0,0.0222222227603197,0.1225519999861717,-3.725205421447754
ZSHUTLFAYZHHLT-UHFFFAOYSA-N,ZSHUTLFAYZHHLT,C[n+]1ccccc1N1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch4,-7.538478374481201,0.2615500688552856,1.6220602989196775,2.956221580505371,2.5781099796295166,0.9582222104072572,1.0,1.0,0.8500000238418579,0.0,2.3501086235046387,0.0,0.0,4.499478816986084,0.3742250800132751,0.0,0.7965558767318726,0.0,0.0,5.0,29.0,3.0,1.0,0.0,0.1432739943265915,-7.538478374481201
ZSVKSLYNYAAQIN-UHFFFAOYSA-N,ZSVKSLYNYAAQIN,CN1CCCN(C(=O)c2cc3c(s2)CCCC3)CC1,geom_drugs,True,batch4,-7.158491134643555,0.3141407668590545,0.4015083014965057,2.0017690658569336,3.197155475616455,0.9467813372612,1.0,1.0,0.8421052694320679,0.0,2.108589172363281,0.0,0.1118295937776565,3.887326002120972,0.631710946559906,0.1258487105369568,0.6947137117385864,0.0,0.0,10.0,25.0,3.0,2.0,0.0,0.1878238022327423,-7.158491134643555
ZTAREMLGSUJPPF-WYMLVPIESA-N,ZTAREMLGSUJPPF,COc1ccc(C2C/C(=N\O)C(C)(C)O2)cc1,geom_drugs,True,batch4,-6.12213134765625,0.3669878244400024,1.80542516708374,3.1049225330352783,2.115934371948242,0.8014336824417114,1.0,1.0,0.8235294222831726,0.0,2.10957932472229,0.0,0.0795783698558807,4.447461128234863,0.6074022650718689,0.1174229234457016,1.0,1.0,0.3415382504463196,6.0,22.0,2.0,2.0,0.0,0.1500323116779327,-6.12213134765625
ZTCXXDIWLICJIX-UHFFFAOYSA-N,ZTCXXDIWLICJIX,CCc1cccc2c(C(=S)N3CCOCC3)c[nH]c12,geom_drugs,True,batch4,-4.00443172454834,0.2169710844755172,4.945859909057617,5.713335037231445,1.354467749595642,0.9056344032287598,0.7675226330757141,0.6501182317733765,0.4210526347160339,0.0,2.48941421508789,0.0,0.0,6.258396148681641,0.4955461323261261,0.0,0.949700653553009,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.1278677731752395,-4.00443172454834
ZTDROPBNMRZUIS-UHFFFAOYSA-N,ZTDROPBNMRZUIS,COc1ccc(C(=S)N2CCN(C)CC2)cc1Br,geom_drugs,True,batch4,-5.036871910095215,0.2537938356399536,3.745204448699951,4.936444282531738,2.218024730682373,0.9179928302764891,0.9305851459503174,0.8746764659881592,0.5555555820465088,0.0,2.2425942420959477,0.0,1.4314273357740603e-05,9.021114349365234,0.0,0.136727824807167,0.4465300440788269,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.2023092359304428,-5.036871910095215
ZTMCREGWBCKMMF-UHFFFAOYSA-N,ZTMCREGWBCKMMF,O=C(Nc1ccncc1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch4,-5.5398054122924805,0.3364328145980835,0.9243952035903932,1.659488558769226,3.3077094554901123,0.8030967712402344,1.0,1.0,0.8333333134651184,0.0,2.422848463058472,0.0,0.0143552422523498,1.934662222862244,0.2496238052845001,0.042842574417591,1.0,0.0,0.0,3.0,16.0,3.0,2.0,0.0,0.2059535980224609,-5.5398054122924805
ZTPDPILJGVVPQH-UHFFFAOYSA-N,ZTPDPILJGVVPQH,COc1ccccc1CC(=O)Nc1ccon1,geom_drugs,True,batch4,-5.698437213897705,0.3687922060489654,1.5990333557128906,2.774282455444336,2.956444263458252,0.7407311797142029,1.0,0.9711086750030518,0.8235294222831726,1.0,1.812456727027893,0.0,0.0,3.0613908767700195,0.0,0.0,0.2722323834896087,0.0,0.0,6.0,19.0,4.0,2.0,0.0581333339214324,0.1736648678779602,-5.698437213897705
ZTTCPEMPWOYOKI-UHFFFAOYSA-O,ZTTCPEMPWOYOKI,Clc1ccc(OCC[NH+]2CCCCC2)cc1Cl,geom_drugs,True,batch4,-5.400179862976074,0.3487810492515564,0.0587182231247425,1.6822832822799685,3.393364191055298,0.8748960494995117,1.0,1.0,0.7647058963775635,0.0,2.204996109008789,0.0,0.136621356010437,3.2669029235839844,0.5991338491439819,0.1367743164300918,1.0,0.0,0.0,2.0,23.0,2.0,2.0,0.0,0.1486061513423919,-5.400179862976074
ZTUGZNLJZPKVEG-SOFGYWHQSA-N,ZTUGZNLJZPKVEG,N#C/C(=C\c1c(F)cccc1Cl)C(=O)NC1CC1,geom_drugs,True,batch4,-4.949613094329834,0.3295181691646576,2.574370145797729,3.5711066722869877,1.9007761478424072,0.8037276268005371,1.0,0.9439491033554076,0.7777777910232544,0.0,2.355712652206421,0.0,0.0,3.185386180877685,0.4841368794441223,0.0,0.8273401856422424,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.2588889002799988,-4.949613094329834
ZTYRQLMZXIIISI-UHFFFAOYSA-N,ZTYRQLMZXIIISI,Cc1nc(C)c(C(=O)Nc2cccc(C)c2C)s1,geom_drugs,True,batch4,-5.36610746383667,0.2972584664821625,1.7741321325302124,3.30309534072876,2.4155869483947754,0.8547956943511963,1.0,1.0,0.8333333134651184,0.0,2.295959949493408,0.0,0.0,3.468743324279785,0.4054775834083557,0.0,0.7389538288116455,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1431461572647094,-5.36610746383667
ZUEIOSCQBDNEHP-UHFFFAOYSA-N,ZUEIOSCQBDNEHP,CCc1cc(C(=O)Nc2ccc(C)cc2Br)cs1,geom_drugs,True,batch4,-6.01377010345459,0.2828038930892944,0.9884732365608216,2.4731249809265137,2.755988359451294,0.885218620300293,1.0,1.0,0.8888888955116272,0.0,2.4587655067443848,0.0,0.0,3.188616991043091,0.4788670539855957,0.0,0.802766740322113,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.1300306618213653,-6.01377010345459
ZULQWKVBYTYGFM-UHFFFAOYSA-N,ZULQWKVBYTYGFM,Cc1nc(C)c(C(=O)NCc2ccccc2Cl)o1,geom_drugs,True,batch4,-6.25741720199585,0.3163327872753143,1.073469638824463,1.4856163263320925,3.207625389099121,0.8228530287742615,1.0,1.0,0.8888888955116272,0.0,2.3021774291992188,0.0,0.0,2.273855686187744,0.209380567073822,0.0,1.0,0.0,0.0,4.0,20.0,4.0,2.0,0.0,0.3046194314956665,-6.25741720199585
ZUOHMTWRFCETKE-UHFFFAOYSA-N,ZUOHMTWRFCETKE,O=C1Nc2ccccc2SC(c2ccccc2)C1O,geom_drugs,True,batch4,-5.457432746887207,0.2675300240516662,3.872867345809937,4.424362182617188,1.7053256034851074,0.8458781242370605,0.9013687372207642,0.8454599976539612,0.5263158082962036,1.0,1.6219542026519775,0.0,0.0,4.998466968536377,0.4586512148380279,0.0,0.6232499480247498,1.0,0.2529748380184173,5.0,16.0,1.0,1.0,0.0,0.1293603181838989,-5.457432746887207
ZVAYTFMPEMZEEJ-UHFFFAOYSA-N,ZVAYTFMPEMZEEJ,OC(C#CCN1CCCCC1)c1ccccc1,geom_drugs,True,batch4,-6.198184967041016,0.2949865162372589,2.7040958404541016,3.833876609802246,3.04312515258789,0.8378494381904602,0.927312195301056,0.8454599976539612,0.5882353186607361,0.0,2.195448398590088,0.0,0.0139255924150347,5.728047847747803,0.0,0.1376386433839798,0.6562677621841431,0.0,0.0,7.0,15.0,1.0,1.0,0.0,0.1697055101394653,-6.198184967041016
ZVFARDLBXVQDHN-UHFFFAOYSA-O,ZVFARDLBXVQDHN,Cc1ccc(NC(=O)C[n+]2ccccc2)cc1C,geom_drugs,True,batch4,-5.927292823791504,0.3029269576072693,0.3072882890701294,1.4754633903503418,3.272941827774048,0.8445878028869629,1.0,1.0,0.9444444179534912,0.0,2.284584045410156,0.0,0.0,1.6219446659088137,0.4831002354621887,0.0,0.5368326902389526,0.0,0.0,2.0,22.0,3.0,1.0,0.0,0.1425165385007858,-5.927292823791504
ZVGLSKOOEGXKKZ-UHFFFAOYSA-N,ZVGLSKOOEGXKKZ,NC1=NC(=Nc2ccc(Br)cc2)c2ccccc21,geom_drugs,True,batch4,-5.592103958129883,0.3232731819152832,2.545988082885742,3.756288528442383,2.552642345428467,0.7985662817955017,1.0,0.8706077933311462,0.7222222089767456,1.0,2.004984140396118,0.0,0.0,4.225065231323242,0.0,0.0,0.1263747960329055,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1378120630979538,-5.592103958129883
ZVOVGLCUMDQIHF-UHFFFAOYSA-N,ZVOVGLCUMDQIHF,CC(C)CC(=O)NC(=S)Nc1ccccc1F,geom_drugs,True,batch4,-4.58479642868042,0.3129428327083587,2.6142477989196777,3.707986831665039,2.857194185256958,0.8130465745925903,1.0,0.7498234510421753,0.6470588445663452,1.0,1.8746652603149412,0.0,0.0,1.9941284656524656,0.2352299690246582,0.0,0.637695848941803,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.1271840631961822,-4.58479642868042
ZVOWOWNGUYXLRU-UHFFFAOYSA-N,ZVOWOWNGUYXLRU,CCOC(=O)Nc1cc(Br)c2c(c1)OCCO2,geom_drugs,True,batch4,-4.23420000076294,0.3489077985286712,2.985683917999268,4.025337219238281,2.1701109409332275,0.7782078981399536,0.9709548354148864,0.7716982960700989,0.6470588445663452,0.0,2.4516217708587646,0.0,0.0164887569844722,2.096264123916626,0.001532579655759,0.0447183586657047,0.6933027505874634,0.0,0.0,1.0,15.0,3.0,2.0,0.0,0.1431953161954879,-4.23420000076294
ZVYIXFNFATYXNU-UHFFFAOYSA-N,ZVYIXFNFATYXNU,C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCCCC1,geom_drugs,True,batch4,-6.085598468780518,0.2502208650112152,1.6801899671554563,1.5242429971694946,3.1561808586120605,1.1535197496414185,1.0,1.0,0.7083333134651184,0.0,2.296121120452881,0.0,0.0,2.1357293128967285,0.404967188835144,0.0,0.7608248591423035,0.0,0.0,12.0,32.0,1.0,1.0,0.0,0.16512531042099,-6.085598468780518
ZWHQQFNVFAAUNN-UHFFFAOYSA-N,ZWHQQFNVFAAUNN,Clc1nnc(NN=C2CCCC2)c2ccccc12,geom_drugs,True,batch4,-4.689428806304932,0.3219953775405884,3.4114174842834477,4.333779811859131,1.958704113960266,0.8144229650497437,1.0,0.8235852122306824,0.6111111044883728,0.0,2.5157909393310547,0.0,0.0,3.689574241638184,0.3068993091583252,0.0,1.0,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.117753081023693,-4.689428806304932
ZWLRPZFBIJHXDK-UHFFFAOYSA-N,ZWLRPZFBIJHXDK,CC1=CC(C)(C)n2c(O)c(N=N)c3c(C)c(C)cc1c32,geom_drugs,True,batch4,-3.790594577789306,0.1125876680016517,6.418116092681885,7.013829231262207,1.1432013511657717,0.9189390540122986,0.4069113135337829,0.3250591158866882,0.2000000029802322,1.0,1.6779663562774658,0.0,0.0,5.279081344604492,0.0,0.0,1.0,0.0,0.0,3.0,7.0,1.0,0.0,0.0057083331048488,1.0,-3.790594577789306
ZWMQLNXGNSNUEO-UHFFFAOYSA-N,ZWMQLNXGNSNUEO,Nc1ccc(C(=O)NCc2ccccc2)cc1,geom_drugs,True,batch4,-5.5221123695373535,0.3527633845806122,0.7597485780715942,1.3875442743301392,3.150294780731201,0.7731039524078369,1.0,1.0,0.8235294222831726,0.0,2.197944641113281,0.0,0.0,2.245380401611328,0.0,0.0,0.6083838939666748,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.1274661719799041,-5.5221123695373535
ZWPODSUQWXAZNC-YOFSQIOKSA-N,ZWPODSUQWXAZNC,CN1[C@@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2,geom_drugs,True,batch4,-5.266537189483643,0.2767731845378876,3.530888557434082,4.249670028686523,1.747589945793152,1.1762007474899292,1.0,1.0,0.5199999809265137,0.0,2.47517728805542,0.0,0.059218268841505,1.4895583391189575,0.6078806519508362,0.1230551674962043,0.4156807661056518,0.0,0.0,8.0,28.0,2.0,2.0,0.0,0.1266108900308609,-5.266537189483643
ZWTKKZYMJGZTOR-UHFFFAOYSA-N,ZWTKKZYMJGZTOR,CC1=C(c2ccccc2)[N+](=O)C2(CCCCC2)N1[O-],geom_drugs,True,batch4,-7.518954277038574,0.2762186825275421,0.3982600569725036,1.6289176940917969,3.404408693313598,0.8830394148826599,1.0,1.0,1.0,1.0,1.7833728790283203,0.0,0.0055545256473124,3.066714286804199,0.0,0.0111584989354014,0.4711835980415344,0.0,0.0,8.0,27.0,4.0,0.0,0.0,0.275612473487854,-7.518954277038574
ZXHIGLFJEQUJIJ-UHFFFAOYSA-N,ZXHIGLFJEQUJIJ,O=C(CN1CCOCC1)Nc1ccccc1Cl,geom_drugs,True,batch4,-6.095666408538818,0.3295388221740722,0.5320870876312256,1.9815983772277832,3.371645927429199,0.8036988973617554,1.0,1.0,0.8823529481887817,0.0,2.2991576194763184,0.0,0.0,2.044360876083374,0.0322867184877395,0.0,0.6856109499931335,0.0,0.0,2.0,22.0,3.0,1.0,0.0,0.20033860206604,-6.095666408538818
ZXLWZFHKKLJTNP-UHFFFAOYSA-N,ZXLWZFHKKLJTNP,CC(C)C(=O)NC(=S)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch4,-5.740631103515625,0.2913025319576263,2.294107437133789,3.773664951324463,2.8213038444519043,0.8511254191398621,1.0,0.845880389213562,0.7368420958518982,1.0,2.067416191101074,0.0,0.0045627360232174,2.367614507675171,0.2112753540277481,0.0108513133600354,0.6856960654258728,0.0,0.0,5.0,14.0,2.0,0.0,0.0,0.2449389398097992,-5.740631103515625
ZXMAWPIAOXWRKA-UHFFFAOYSA-N,ZXMAWPIAOXWRKA,N#Cc1c(NC(=O)c2ccco2)sc2c1CCC2,geom_drugs,True,batch4,-5.399379730224609,0.3373554646968841,3.6278069019317623,4.203199863433838,1.3779826164245603,0.7782365679740906,0.9945148825645448,0.8195165395736694,0.6111111044883728,1.0,1.9051640033721924,0.0,0.0,4.992359638214111,0.4185852706432342,0.0,0.7367465496063232,0.0,0.0,4.0,14.0,1.0,1.0,0.0251250006258487,0.1485601365566253,-5.399379730224609
ZXOVWKOWNPZRJA-UHFFFAOYSA-N,ZXOVWKOWNPZRJA,CNC(=S)/N=C(\Nc1ccc(C)cc1)c1ccccc1,geom_drugs,True,batch4,-4.748533725738525,0.2388211041688919,3.831609725952149,4.47960090637207,1.8264769315719604,0.9497634172439576,0.942507803440094,0.7935730814933777,0.550000011920929,1.0,1.930464625358581,0.0,0.0,5.333429336547852,0.2588399648666382,0.0,0.5623517632484436,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.2168671935796737,-4.748533725738525
ZYHHYRQOXJKQEM-UHFFFAOYSA-N,ZYHHYRQOXJKQEM,O=C(NCc1cccs1)c1cnc(Cl)c(Cl)c1,geom_drugs,True,batch4,-5.829253196716309,0.3388265073299408,1.7881003618240356,1.4358793497085571,2.318985939025879,0.7911111116409302,1.0,0.9192217588424684,0.7647058963775635,0.0,2.354908466339112,0.0,0.0,2.141655683517456,0.2848283946514129,0.0,1.0,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1174437254667282,-5.829253196716309
ZYKRRWSKRVMRNJ-UHFFFAOYSA-N,ZYKRRWSKRVMRNJ,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,geom_drugs,True,batch4,-6.394168376922607,0.2312398105859756,2.0633292198181152,3.4593465328216557,2.578710556030273,1.0782796144485474,1.0,1.0,0.75,2.0,1.8678884506225584,0.0,0.0,4.129756450653076,0.3934307694435119,0.0,1.0,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.2194072157144546,-6.394168376922607
ZYOMWRIOGWKUCN-UHFFFAOYSA-N,ZYOMWRIOGWKUCN,Cc1cc(C)c(OCCN2CCCC2)c(Cl)c1,geom_drugs,True,batch4,-6.427574634552002,0.3040402829647064,0.9095969796180724,2.301518201828003,3.2585108280181885,0.8742365837097168,1.0,1.0,0.8823529481887817,0.0,2.249274015426636,0.0,0.0365276373922824,4.858382225036621,0.0,0.1452961713075637,0.6107198596000671,0.0,0.0,6.0,27.0,2.0,1.0,0.0,0.1481282114982605,-6.427574634552002
ZYPCEQMUOHQHIW-UHFFFAOYSA-N,ZYPCEQMUOHQHIW,C=C(C)CC1Nc2ccccc2NC1CC(=C)C,geom_drugs,True,batch4,-5.539107799530029,0.2735635042190552,1.1946135759353638,1.405719757080078,3.365889549255371,0.9102222323417664,1.0,1.0,0.8333333134651184,0.0,2.2025904655456543,0.0,0.0,2.3311166763305664,0.5881568193435669,0.0,0.5478081703186035,0.0,0.0,16.0,29.0,2.0,2.0,0.0,0.3168318271636963,-5.539107799530029
ZYRLILUCYRPCPA-UHFFFAOYSA-N,ZYRLILUCYRPCPA,O=C(NC1CCCc2ccccc21)c1cc(F)cc(F)c1,geom_drugs,True,batch4,-5.8819451332092285,0.2307850569486618,4.253246307373047,4.396189689636231,0.9312115907669068,0.9071254730224608,0.8647956252098083,0.7214478254318237,0.523809552192688,1.0,1.9611214399337769,0.0,0.0,4.248735427856445,0.3532750606536865,0.0,0.7813469767570496,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1427201181650161,-5.8819451332092285
ZYZASMFVXCZPEW-UHFFFAOYSA-N,ZYZASMFVXCZPEW,Cc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch4,-4.657084941864014,0.3069609403610229,3.131691694259644,4.290019035339356,1.990973949432373,0.8377347588539124,1.0,0.8454599976539612,0.7222222089767456,0.0,2.214714288711548,0.0,0.0,4.058243274688721,0.4345701038837433,0.0,0.6158779859542847,0.0,0.0,5.0,16.0,3.0,0.0,0.0,0.1928264200687408,-4.657084941864014
ZZHLYYDVIOPZBE-UHFFFAOYSA-N,ZZHLYYDVIOPZBE,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,geom_drugs,True,batch4,-3.846516132354736,0.2677284777164459,4.347357273101807,5.280305862426758,2.074237823486328,1.0311684608459473,1.0,0.953302562236786,0.4761904776096344,0.0,2.5507960319519043,0.0,0.0322575978934764,1.6770964860916138,0.2656819224357605,0.1152045875787735,0.4040000736713409,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.175363004207611,-3.846516132354736
ZZJYIKPMDIWRSN-TZBSWOFLSA-N,ZZJYIKPMDIWRSN,CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1,geom_drugs,True,batch4,-5.568215847015381,0.2987366914749145,5.122572422027588,5.8484296798706055,1.8376760482788088,1.2931326627731323,1.0,1.0,0.4074074029922485,0.0,2.2482612133026123,0.0,0.1082935258746147,4.174497604370117,0.5329903364181519,0.1373121291399002,1.0,0.0,0.0,4.0,25.0,2.0,2.0,0.0,0.1523997485637664,-5.568215847015381
ZZKLUQPKTQBWJY-UHFFFAOYSA-N,ZZKLUQPKTQBWJY,O=C(O)c1nn(-c2ccccc2C(F)(F)F)cc1O,geom_drugs,True,batch4,-4.524324893951416,0.3369113802909851,3.87077260017395,4.620640277862549,1.6959158182144165,0.7342795729637146,0.8111183047294617,0.4944573938846588,0.5789473652839661,0.0,2.333794593811035,0.0,0.0003558240714482,6.565454959869385,0.1939906030893325,0.0120781753212213,0.7579033970832825,0.0,0.0,1.0,8.0,5.0,3.0,0.2558333277702331,0.1487183719873428,-4.524324893951416
ZZKXQGAEKPYDRT-UHFFFAOYSA-N,ZZKXQGAEKPYDRT,CC(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1C,geom_drugs,True,batch4,-5.467251777648926,0.2611289918422699,3.909067153930664,4.402811527252197,1.6646565198898315,0.8650322556495667,0.9165643453598022,0.7676295638084412,0.5789473652839661,1.0,1.6740100383758545,0.0,0.0,5.603420257568359,0.2923237085342407,0.0,0.6995273232460022,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1168406307697296,-5.467251777648926
ZZLJNUATUCUEPI-UHFFFAOYSA-N,ZZLJNUATUCUEPI,Cc1nn(C)c(NC(=O)c2ccc(Cl)cc2)c1Cl,geom_drugs,True,batch4,-5.210079193115234,0.2645054161548614,3.798783540725708,4.669715881347656,1.6360628604888916,0.8299641609191895,0.85101318359375,0.7076653242111206,0.5555555820465088,1.0,1.9755054712295528,0.0,0.0,4.339788913726807,0.2483719140291214,0.0,0.9219801425933838,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.1692915111780166,-5.210079193115234
ZZQDAVSMSTUQAQ-UHFFFAOYSA-N,ZZQDAVSMSTUQAQ,COC(=O)C1=C(C)NC(=O)NC1c1ccccc1,geom_drugs,True,batch4,-5.067208290100098,0.3102451264858246,3.828420639038086,2.8945906162261963,1.850082874298096,0.7963584065437317,0.8754252195358276,0.8195165395736694,0.5555555820465088,1.0,1.895921230316162,0.0,0.0366362556815147,4.0468430519104,0.6881584525108337,0.0438302420079708,0.8010896444320679,0.0,0.0,7.0,15.0,1.0,3.0,0.0247666668146848,0.1425597965717315,-5.067208290100098
ZZTANJYSKUNJEO-UHFFFAOYSA-N,ZZTANJYSKUNJEO,CN(Cc1ccccc1)C(=O)NC1CCCCC1,geom_drugs,True,batch4,-4.897097587585449,0.2884607911109924,0.3660063445568084,1.3921116590499878,3.245368003845215,0.896716833114624,1.0,1.0,1.0,0.0,2.35744857788086,0.0,0.022642957046628,1.567097783088684,0.5318727493286133,0.0440991856157779,0.7253188490867615,0.0,0.0,11.0,31.0,3.0,2.0,0.0,0.1215573251247406,-4.897097587585449
AAGFPTSOPGCENQ-JLNYLFASSA-N,AAGFPTSOPGCENQ,O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34,geom_drugs,True,batch3,-6.281625270843506,0.3205711245536804,3.7440202236175537,4.365983486175537,1.6879223585128784,0.8625089526176453,1.0,0.8235852122306824,0.6111111044883728,0.0,2.189038038253784,0.0,0.0607169494032859,4.426529407501221,0.5546621680259705,0.0884393081068992,1.0,0.0,0.0,3.0,17.0,3.0,2.0,0.0,0.1883046329021453,-6.281625270843506
AAKBKSANSMEPRC-UHFFFAOYSA-N,AAKBKSANSMEPRC,O=C(c1cc2ccccc2[nH]1)N1CCOCC1,geom_drugs,True,batch3,-6.229380130767822,0.3602684736251831,1.7535419464111328,3.322161197662353,2.393258810043335,0.7512831687927246,1.0,0.9711086750030518,0.8235294222831726,1.0,1.8297330141067505,0.0,0.0,2.8576536178588867,0.0,0.0,0.7691787481307983,0.0,0.0,8.0,19.0,4.0,2.0,0.0,0.1556953191757202,-6.229380130767822
AAKQZDCEBUKFHD-UHFFFAOYSA-N,AAKQZDCEBUKFHD,FC(F)C(F)(F)c1cc(-c2ccc(Cl)cc2)n[nH]1,geom_drugs,True,batch3,-5.326809406280518,0.3815580606460571,1.4898964166641235,1.5194164514541626,2.434762954711914,0.7411326169967651,1.0,1.0,0.7777777910232544,0.0,2.373854637145996,0.0,0.0068650874309241,4.322654724121094,0.5624125003814697,0.0094077810645103,0.3227459490299225,1.0,0.5883955359458923,5.0,17.0,2.0,0.0,0.0,0.0679134055972099,-5.326809406280518
AAXKSSHVSDXPCO-UHFFFAOYSA-N,AAXKSSHVSDXPCO,Cc1ccccc1NC(=O)Cc1ccccc1,geom_drugs,True,batch3,-5.766232013702393,0.3309997916221618,1.7330691814422607,1.3839950561523438,2.317080497741699,0.7882437109947205,1.0,1.0,0.8235294222831726,1.0,1.99436616897583,0.0,0.0,1.646329641342163,0.6248736381530762,0.0,0.3546027541160583,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1431387960910797,-5.766232013702393
ABHZSCLGDWVDOY-UHFFFAOYSA-N,ABHZSCLGDWVDOY,Cc1onc(-c2c(Cl)cccc2Cl)c1C(N)=S,geom_drugs,True,batch3,-3.136266231536865,0.2499548345804214,5.012199401855469,4.339608192443848,0.5839924812316895,0.7948673963546753,0.6557783484458923,0.6557783484458923,0.4705882370471954,0.0,2.5764005184173584,0.0,0.0,5.082187652587891,0.2754106521606445,0.0,0.3384399712085724,0.0,0.0,2.0,10.0,0.0,2.0,0.0,0.1288707703351974,-3.136266231536865
ABIXKBMKJXACGJ-UHFFFAOYSA-N,ABIXKBMKJXACGJ,NC1C2CN3CCN(C2)CC1(c1ccccc1)C3,geom_drugs,True,batch3,-6.006859302520752,0.3017299175262451,2.4853386878967285,3.5392186641693115,2.171994686126709,0.8564014434814453,1.0,1.0,0.8333333134651184,1.0,1.8081892728805544,0.0,0.0340570360422134,4.906912326812744,0.0,0.1411144584417343,0.2531022727489471,0.0,0.0,9.0,27.0,3.0,1.0,0.0,0.1366439312696457,-6.006859302520752
ABKYNXIZRURNEI-UHFFFAOYSA-N,ABKYNXIZRURNEI,O=C1Nc2ccc(Cl)cc2C(=O)C1(F)c1ccccc1,geom_drugs,True,batch3,-5.556366920471191,0.2593101263046264,4.205284595489502,5.376258850097656,2.178715467453003,0.8350681066513062,0.8429226875305176,0.7554835677146912,0.5,1.0,1.6983734369277954,0.0,0.0,5.770349502563477,0.2354792207479477,0.0,0.8843935132026672,0.0,0.0,2.0,11.0,1.0,1.0,0.0,0.1410097032785415,-5.556366920471191
ABLGONJGEBEUJZ-UHFFFAOYSA-N,ABLGONJGEBEUJZ,O=C(Cc1c(F)cccc1Cl)Nc1nccs1,geom_drugs,True,batch3,-6.5929365158081055,0.3684602379798889,1.483189821243286,1.78026020526886,3.0407392978668213,0.7535197138786316,1.0,0.9318031668663024,0.7647058963775635,0.0,2.246280670166016,0.0,0.0,1.8387540578842163,0.550150990486145,0.0,0.7139453291893005,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1378264427185058,-6.5929365158081055
ABTLMGYPRQPZJF-UHFFFAOYSA-N,ABTLMGYPRQPZJF,O=S(=O)(Nc1ccccn1)c1ccc(Cl)cc1,geom_drugs,True,batch3,-5.778312206268311,0.3611553907394409,0.1282738000154495,1.7488071918487549,3.3466408252716064,0.7625806331634521,1.0,0.9670400023460388,0.9411764740943908,0.0,2.3585338592529297,0.0,0.0,1.7738784551620483,0.3577534854412079,0.0,1.0,0.0,0.0,2.0,17.0,4.0,1.0,0.0,0.145782321691513,-5.778312206268311
ACDUXFLNNGLJKA-UHFFFAOYSA-N,ACDUXFLNNGLJKA,Cc1ccc(N2C(=O)CC(=O)NC2=O)c(C)c1,geom_drugs,True,batch3,-6.666519165039063,0.3914746344089508,0.3754086196422577,1.818540334701538,3.3754875659942627,0.7349677681922913,1.0,0.9929835200309752,0.9411764740943908,0.0,2.4118916988372803,0.0,0.0178965851664543,1.2995367050170898,0.7174687385559082,0.0441481061279773,1.0,0.0,0.0,4.0,18.0,5.0,1.0,0.1080000028014183,0.1729199886322021,-6.666519165039063
ACHHDVPRSZJILA-UHFFFAOYSA-N,ACHHDVPRSZJILA,Cc1ccc(OC(=O)C(F)(F)F)c2c1NCCC2,geom_drugs,True,batch3,-4.959183692932129,0.3037188947200775,3.434445858001709,2.86328125,1.7701029777526855,0.7644157409667969,0.7582873702049255,0.6464699506759644,0.6111111044883728,0.0,2.3006134033203125,0.0,0.0099201761186122,1.9344713687896729,0.0569933876395225,0.0296098943799734,0.9204468727111816,0.0,0.0,1.0,11.0,2.0,1.0,0.0,0.1652876138687133,-4.959183692932129
ACTKXAWDXJGKJW-UHFFFAOYSA-N,ACTKXAWDXJGKJW,CCOc1ccccc1N=C1SCCCN1C,geom_drugs,True,batch3,-5.683900356292725,0.3243250548839569,2.5623679161071777,2.045701265335083,2.1941635608673096,0.8441003561019897,1.0,0.8495286703109741,0.7058823704719543,0.0,2.3218307495117188,0.0,0.0469270460307598,2.5974252223968506,0.07645795494318,0.1027722582221031,0.4493826627731323,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.2062684744596481,-5.683900356292725
ACUCQBLIAFXAOP-UHFFFAOYSA-N,ACUCQBLIAFXAOP,O=C(NCc1ccccc1Cl)c1ccncc1,geom_drugs,True,batch3,-6.307999610900879,0.3555151224136352,0.8812270760536194,2.404935598373413,3.117971181869507,0.7696344256401062,1.0,1.0,0.8235294222831726,0.0,2.371534585952759,0.0,0.0,2.867556095123291,0.6260393261909485,0.0,0.8255458474159241,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.8791637420654297,-6.307999610900879
ACXXUPKPZYJCCP-UHFFFAOYSA-N,ACXXUPKPZYJCCP,S=c1nc(C2CCCCC2)[nH]c2ccccc12,geom_drugs,True,batch3,-5.919488430023193,0.3128438591957092,3.505659580230713,2.669524908065796,1.8057982921600344,0.8131899833679199,1.0,0.949233889579773,0.6470588445663452,1.0,2.0304996967315674,0.0,0.0,3.662983655929565,0.5925772190093994,0.0,0.6882455348968506,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1280859559774398,-5.919488430023193
ADESGXWSHWCJOO-UHFFFAOYSA-N,ADESGXWSHWCJOO,S=c1nc(-c2ccccc2)oc2c1CCCC2,geom_drugs,True,batch3,-5.494815349578857,0.3300486505031585,3.422102212905884,4.219151020050049,1.8196954727172847,0.7788100242614746,0.8631591796875,0.7198113203048706,0.5882353186607361,0.0,2.1086881160736084,0.0,0.0355118438601493,4.216667175292969,0.0,0.091965764760971,0.1934040635824203,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1137996166944503,-5.494815349578857
ADFCQWZHKCXPAJ-GFCCVEGCSA-N,ADFCQWZHKCXPAJ,Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1,geom_drugs,True,batch3,-6.886396408081055,0.3307597935199737,2.3920907974243164,3.5169503688812256,2.056500196456909,0.7885591387748718,1.0,1.0,0.7222222089767456,1.0,1.811825037002564,0.0,0.0,2.429462432861328,0.9389592409133912,0.0,0.7390713691711426,1.0,0.9178519248962402,6.0,20.0,2.0,2.0,0.0,0.1309345215559005,-6.886396408081055
ADFCQWZHKCXPAJ-UHFFFAOYSA-N,ADFCQWZHKCXPAJ,Oc1ccc(C2COc3cc(O)ccc3C2)cc1,geom_drugs,True,batch3,-6.886396408081055,0.3297368884086609,2.3920907974243164,3.5169503688812256,2.056500196456909,0.7899067997932434,1.0,1.0,0.7222222089767456,1.0,1.811825037002564,0.0,0.0,2.429462432861328,0.9389592409133912,0.0,0.7390713691711426,1.0,0.9178519248962402,6.0,20.0,2.0,2.0,0.0,0.1309345215559005,-6.886396408081055
ADOUOUVBTDMDIV-UHFFFAOYSA-N,ADOUOUVBTDMDIV,CNC(=O)c1cc2c(s1)-c1ccccc1CC2,geom_drugs,True,batch3,-5.5340986251831055,0.3196068108081817,3.278277635574341,2.6620826721191406,2.2425079345703125,0.7761433720588684,0.8769566416740417,0.6460495591163635,0.5882353186607361,0.0,2.3046371936798096,0.0,0.0,1.2773158550262451,0.6907337307929993,0.0,1.0,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.1309231668710708,-5.5340986251831055
AEBDYALCYLNGHV-UHFFFAOYSA-N,AEBDYALCYLNGHV,O=C1NC(=O)C(c2cccs2)(c2cccs2)N1,geom_drugs,True,batch3,-4.027604579925537,0.3115343153476715,4.143426418304443,3.1404707431793213,1.433859944343567,0.7426523566246033,0.7309513688087463,0.520400881767273,0.529411792755127,1.0,2.099956750869751,0.0,0.025673396885395,4.678907871246338,0.7426010966300964,0.0443559736013412,0.3414081931114197,0.0,0.0,3.0,8.0,2.0,1.0,0.0,0.0824328064918518,-4.027604579925537
AEJMHTYAQKKYTD-UHFFFAOYSA-N,AEJMHTYAQKKYTD,O=c1c2c([nH]c3ccccc13)C(=C1CCCC1)CC2,geom_drugs,True,batch3,-5.373759269714356,0.2978129982948303,4.685779094696045,4.895381450653076,0.8063262701034546,0.8537634611129761,1.0,1.0,0.5789473652839661,0.0,2.151428699493408,0.0,0.0,6.194094181060791,0.4357414245605469,0.0,0.6631845235824585,0.0,0.0,1.0,21.0,1.0,1.0,0.0,0.1304506212472915,-5.373759269714356
AESGCLUMDXCWSQ-UHFFFAOYSA-N,AESGCLUMDXCWSQ,S=C(NC1CC1)NC1CCCc2ccccc21,geom_drugs,True,batch3,-5.039714336395264,0.289368987083435,3.39746618270874,4.644637584686279,2.516001462936402,0.8414623737335205,0.9384992122650146,0.676061749458313,0.529411792755127,0.0,2.1081652641296387,0.0,0.0,2.7723281383514404,0.0,0.0,0.7874760627746582,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1480115205049514,-5.039714336395264
AETKQQBRKSELEL-ZHACJKMWSA-N,AETKQQBRKSELEL,O=C(/C=C/c1ccccc1)c1ccccc1O,geom_drugs,True,batch3,-5.887996196746826,0.3699902296066284,1.0874148607254028,2.639588594436645,2.7934584617614746,0.7516272664070129,1.0,1.0,0.8823529481887817,0.0,2.422861099243164,0.0,0.0,2.075692176818848,0.9633216261863708,0.0,1.0,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.1650402694940567,-5.887996196746826
AEVLJEGVEXIGQU-UHFFFAOYSA-N,AEVLJEGVEXIGQU,Cc1cc2ncn(CC3CC3(Cl)Cl)c2cc1C,geom_drugs,True,batch3,-5.506819725036621,0.3357852697372436,2.7375619411468506,2.2935049533843994,1.883196473121643,0.8327742218971252,1.0,1.0,0.7647058963775635,1.0,1.7054013013839722,0.0,0.0795377641916275,4.100041389465332,0.2522106170654297,0.1947852671146392,0.3136085867881775,0.0,0.0,3.0,21.0,2.0,0.0,0.0,0.1348436027765274,-5.506819725036621
AFFQWMIGPWGSAG-FRKPEAEDSA-N,AFFQWMIGPWGSAG,Fc1cccc(/C=N/Nc2nccnc2Cl)c1,geom_drugs,True,batch3,-5.307039260864258,0.3831830620765686,2.2086427211761475,2.014469861984253,2.1656975746154785,0.7288601994514465,0.9795913696289062,0.7076653242111206,0.7058823704719543,0.0,2.397820234298706,0.0,0.0,1.7111613750457764,0.6950205564498901,0.0,0.5752272009849548,0.0,0.0,0.0,12.0,4.0,0.0,0.0,0.1419280022382736,-5.307039260864258
AFGHSLBAQYZGPG-UHFFFAOYSA-N,AFGHSLBAQYZGPG,Nc1ccccc1Nc1c(F)c(F)nc(F)c1Cl,geom_drugs,True,batch3,-5.591590404510498,0.3665014207363128,2.7135257720947266,2.030505895614624,1.6856110095977783,0.7372043132781982,0.9307821989059448,0.7818474769592285,0.7222222089767456,2.0,2.00131630897522,0.0,0.0492830239236354,5.304214954376221,0.7651790976524353,0.1490839570760727,0.5129378437995911,0.0,0.0,2.0,12.0,2.0,2.0,0.0,0.1196363121271133,-5.591590404510498
AFSAUZSFNXGFQJ-UHFFFAOYSA-N,AFSAUZSFNXGFQJ,O=C(Nc1cccnc1)c1cc(F)c(F)cc1Cl,geom_drugs,True,batch3,-5.862204551696777,0.3758316040039062,0.3313061892986297,1.540812611579895,3.421764373779297,0.7444014549255371,1.0,1.0,0.9444444179534912,0.0,2.288395404815674,0.0,0.0,1.6162917613983154,0.4091908037662506,0.0,1.0,0.0,0.0,2.0,19.0,3.0,1.0,0.0,0.1653374433517456,-5.862204551696777
AGGFZSYDRDIGDW-UHFFFAOYSA-N,AGGFZSYDRDIGDW,FC(F)(F)c1ccc(CN2CCCCCC2)cc1,geom_drugs,True,batch3,-5.7495293617248535,0.3162468075752258,0.844498872756958,2.3324761390686035,3.063435316085815,0.8421218395233154,1.0,1.0,0.8888888955116272,0.0,2.286888599395752,0.0,0.026420509442687,1.5002927780151367,0.5386484265327454,0.0544015020132064,0.778557538986206,0.0,0.0,6.0,25.0,1.0,0.0,0.0,0.1326941102743148,-5.7495293617248535
AGXUACHOUBZHFB-CMDGGOBGSA-N,AGXUACHOUBZHFB,C[n+]1ccccc1/C=C/c1c(F)cccc1F,geom_drugs,True,batch3,-7.1382832527160645,0.3748124539852142,1.7544795274734497,1.5296188592910769,2.450512170791626,0.7456631064414978,1.0,1.0,0.7647058963775635,0.0,2.2023892402648926,0.0,0.0,2.9440019130706787,0.6564581990242004,0.0,0.4627346694469452,0.0,0.0,0.0,19.0,1.0,0.0,0.0,0.1871352046728134,-7.1382832527160645
AGYYTPMYDCQPPT-UHFFFAOYSA-N,AGYYTPMYDCQPPT,Cc1ccc2c(NC(=O)C3CC3)c(C)ccc2n1,geom_drugs,True,batch3,-5.078399658203125,0.3047049641609192,3.4532740116119385,4.352880001068115,1.6963635683059692,0.8253476619720459,1.0,0.8932783007621765,0.6666666865348816,1.0,1.885200262069702,0.0,0.0,6.053829193115234,0.2697148323059082,0.0,0.1121788620948791,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1738505661487579,-5.078399658203125
AHGYNPDGONVWAO-UHFFFAOYSA-N,AHGYNPDGONVWAO,CCC(=O)Nc1c2c(nc3c1CCC3)CCCC2,geom_drugs,True,batch3,-4.0277419090271,0.2280880510807037,5.15852689743042,5.644910335540772,1.6065514087677002,0.8567742109298706,0.7675226330757141,0.6241747736930847,0.4444444477558136,1.0,1.8627527952194207,0.0,0.0,3.562906503677368,0.0,0.0,0.3936211168766022,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.086266778409481,-4.0277419090271
AHKAOMZZTQULDS-UHFFFAOYSA-N,AHKAOMZZTQULDS,O=C(OC1CN2CCC1CC2)c1ccccc1,geom_drugs,True,batch3,-6.25848388671875,0.3801742494106293,1.206661343574524,2.81013822555542,2.789553642272949,0.7889319062232971,1.0,1.0,0.8823529481887817,0.0,2.2763776779174805,0.0,0.088217407464981,3.5490572452545166,0.4424904286861419,0.0909458771347999,1.0,0.0,0.0,4.0,25.0,3.0,2.0,0.0,0.1882007718086242,-6.25848388671875
AHPALPGTXJXWGY-UHFFFAOYSA-N,AHPALPGTXJXWGY,Cc1cccc(CC(=O)Nc2cccnc2)c1,geom_drugs,True,batch3,-5.633206844329834,0.341179609298706,2.2215371131896973,1.2433067560195925,1.8965743780136108,0.7751111388206482,1.0,0.9970521926879884,0.7058823704719543,1.0,1.9718296527862549,0.0,0.0,2.117875337600708,0.6630685329437256,0.0,0.9083091020584106,1.0,0.9999989867210388,9.0,20.0,2.0,1.0,0.0,0.1639748215675354,-5.633206844329834
AIFMZFWIIGAWMP-UHFFFAOYSA-N,AIFMZFWIIGAWMP,FC(F)(F)c1cccc(OCC2CNC(=S)O2)c1,geom_drugs,True,batch3,-5.892042636871338,0.3488584160804748,0.7770612835884094,2.243521213531494,3.052956342697144,0.7704946398735046,1.0,1.0,0.9444444179534912,1.0,1.95078718662262,0.0,0.0089490991085767,2.2906157970428467,0.7241559028625488,0.0110044283792376,0.4299980401992798,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.219490960240364,-5.892042636871338
AIGYFVPRVIBIBS-UHFFFAOYSA-N,AIGYFVPRVIBIBS,Cc1cc(C)c2nc(C(F)(F)F)c(C#N)c(N)c2c1,geom_drugs,True,batch3,-6.018061637878418,0.2805920541286468,3.730879545211792,2.851318836212158,1.099380612373352,0.7851182818412781,0.8172795176506042,0.6683447360992432,0.6315789222717285,2.0,1.837125897407532,0.0,0.0064038778655231,1.470062494277954,0.6132557392120361,0.0135322362184524,0.9618843197822572,0.0,0.0,3.0,10.0,2.0,1.0,0.0299999993294477,0.318540096282959,-6.018061637878418
AIKOEZLWSYWGMW-UHFFFAOYSA-N,AIKOEZLWSYWGMW,O=C(Nc1ccccc1)c1c(F)cccc1F,geom_drugs,True,batch3,-6.333231449127197,0.4094414412975311,1.341435194015503,2.873959541320801,2.592613935470581,0.7009892463684082,1.0,1.0,0.8823529481887817,0.0,2.3334555625915527,0.0,0.0,2.892061948776245,0.0,0.0,0.3792791068553924,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1800646036863327,-6.333231449127197
AIPNTUDCXBLARG-UHFFFAOYSA-N,AIPNTUDCXBLARG,Cc1cc(SCc2ccc(Cl)cc2)nc(=O)[nH]1,geom_drugs,True,batch3,-5.429327011108398,0.3271120190620422,0.972687840461731,2.4486544132232666,3.0679664611816406,0.7954981923103333,1.0,0.9192217588424684,0.7058823704719543,1.0,1.9732587337493896,0.0,0.0034914608113467,5.946633815765381,0.1368985921144485,0.0460379682481288,0.7702746987342834,0.0,0.0,2.0,17.0,1.0,1.0,0.0,0.1511565148830413,-5.429327011108398
AIQYSLMWCIICFG-UHFFFAOYSA-N,AIQYSLMWCIICFG,OC1CC(c2ccco2)NC2(CCCCC2)C1,geom_drugs,True,batch3,-6.844021320343018,0.2736726701259613,3.630084276199341,4.80507755279541,2.326014280319214,0.8334910273551941,0.8672278523445129,0.6979365348815918,0.529411792755127,2.0,1.6636277437210083,0.0,0.0384808592498302,4.696588039398193,0.0,0.1347272247076034,0.1743892133235931,0.0,0.0,5.0,14.0,2.0,2.0,0.0,0.1669284254312515,-6.844021320343018
AIZMLSXBOPVFHY-UHFFFAOYSA-N,AIZMLSXBOPVFHY,CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,geom_drugs,True,batch3,-6.686955451965332,0.3175884783267975,1.404489517211914,2.8058931827545166,3.0251286029815674,0.8064229488372803,1.0,0.94516521692276,0.8823529481887817,1.0,2.062681198120117,0.0,0.0,3.464142084121704,0.0,0.0,0.6653452515602112,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.1263998299837112,-6.686955451965332
AJBFRFDRURUSAE-UHFFFAOYSA-N,AJBFRFDRURUSAE,O=C1NCCCc2c1oc1cc(Br)c(O)c(Br)c21,geom_drugs,True,batch3,-4.4618353843688965,0.3211324214935303,3.326058149337769,2.5022428035736084,2.0900282859802246,0.8156846165657043,1.0,0.8195165395736694,0.6666666865348816,0.0,2.413426160812378,0.0,0.0,1.826210021972656,0.3149272799491882,0.0,0.7933648228645325,0.0,0.0,5.0,15.0,3.0,2.0,0.0308749992400407,0.1144054606556892,-4.4618353843688965
AKFPHXCDBVJHSP-UVTDQMKNSA-N,AKFPHXCDBVJHSP,O=C1/C(=C/c2ccccc2)Nc2ccccc21,geom_drugs,True,batch3,-6.432685852050781,0.3855968415737152,0.9512735605239868,2.5215063095092773,2.974010944366455,0.7322437167167664,1.0,1.0,0.8235294222831726,0.0,2.3329050540924072,0.0,0.0,2.279592752456665,0.0169114302843809,0.0,0.7153816223144531,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1266463696956634,-6.432685852050781
AKKNPJRMNIPKPQ-AUSHCKSDSA-N,AKKNPJRMNIPKPQ,O=C1CCC[C@@H]2Cc3[nH]c4c(Cl)ccc(Cl)c4c3[C@@H]3CCN1[C@H]23,geom_drugs,True,batch3,-6.237814903259277,0.2421848028898239,3.596919775009156,3.88777232170105,1.215623378753662,1.0508387088775637,1.0,1.0,0.695652186870575,1.0,1.8593785762786863,0.0,0.0,1.2410558462142944,0.7085664868354797,0.0,1.0,0.0,0.0,9.0,28.0,3.0,2.0,0.0,0.3269961178302765,-6.237814903259277
AKPLHCDWDRPJGD-UHFFFAOYSA-N,AKPLHCDWDRPJGD,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,geom_drugs,True,batch3,-4.931742668151856,0.2820775806903839,3.783910036087036,3.0682485103607178,1.5126081705093384,0.8298494815826416,0.8810122013092041,0.8195165395736694,0.5263158082962036,0.0,2.288224935531616,0.0,0.0,5.741065979003906,0.3472757935523987,0.0,0.3001634478569031,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.1165218651294708,-4.931742668151856
ALCJNHSDAFWHGK-UHFFFAOYSA-N,ALCJNHSDAFWHGK,Cc1nc2ccc(F)cc2cc1C(=O)NC(C)C,geom_drugs,True,batch3,-5.952518939971924,0.3137570917606354,2.7496488094329834,3.834140300750733,2.786355495452881,0.8118709921836853,1.0,0.991767406463623,0.7222222089767456,1.0,1.899500846862793,0.0,0.0,5.452548503875732,0.2214687019586563,0.0,0.7000976204872131,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.1186267286539077,-5.952518939971924
ALIINNFCFLDTPN-UHFFFAOYSA-N,ALIINNFCFLDTPN,Cc1[nH]c2ccc(C(C)C)cc2c1CC(=O)O,geom_drugs,True,batch3,-5.414427280426025,0.3183864057064056,3.338453769683838,4.445628643035889,2.350450277328491,0.8053046464920044,1.0,0.8195165395736694,0.7058823704719543,1.0,1.849985957145691,0.0,0.0,3.807556629180908,0.5149198174476624,0.0,1.0,0.0,0.0,5.0,15.0,3.0,3.0,0.0,0.1498523950576782,-5.414427280426025
ALIQXCBHUYFZNF-UHFFFAOYSA-O,ALIQXCBHUYFZNF,CCOC(=O)CN1C2=NCC[NH+]2c2ccccc21,geom_drugs,True,batch3,-4.856228351593018,0.2759444117546081,4.421226501464844,5.385612487792969,2.1181814670562744,0.810465931892395,0.8234313130378723,0.6501182317733765,0.5,1.0,2.019804716110229,0.0,0.0118899121880531,4.848061561584473,0.1864626854658126,0.046892799437046,0.3256549835205078,0.0,0.0,1.0,14.0,3.0,0.0,0.0,0.1226120442152023,-4.856228351593018
ALSKYCOJJPXPFS-BBRMVZONSA-O,ALSKYCOJJPXPFS,CO[C@H]1CC=C2CC[NH+]3CCC4=C(CC(=O)OC4)[C@]23C1,geom_drugs,True,batch3,-3.4395554065704346,0.2516504228115082,4.754108428955078,5.019604682922363,1.401938796043396,0.93287456035614,0.8193626403808594,0.6460495591163635,0.5,0.0,2.153818845748902,0.0,0.0661395192146301,3.600975513458252,0.4838109910488128,0.0688521713018417,1.0,0.0,0.0,4.0,12.0,3.0,2.0,0.0,0.6060079336166382,-3.4395554065704346
ALVGMCFQOGIUFY-WQLSENKSSA-N,ALVGMCFQOGIUFY,O=C1Nc2ccccc2/C1=C/c1cccnc1,geom_drugs,True,batch3,-7.049286842346191,0.3876828551292419,1.2812349796295166,2.7193570137023926,2.7911202907562256,0.7168172001838684,1.0,1.0,0.8823529481887817,1.0,1.8673359155654907,0.0,0.0,3.1107897758483887,0.5172193050384521,0.0,1.0,0.0,0.0,3.0,18.0,3.0,1.0,0.0,0.1984375715255737,-7.049286842346191
ALVHALYHZSSJEM-UHFFFAOYSA-N,ALVHALYHZSSJEM,O=C1Nc2cc(C(F)(F)F)ccc2N2CCCCC12,geom_drugs,True,batch3,-7.087618350982666,0.2946959733963012,3.233062982559204,3.845277786254883,1.733094573020935,0.7950107455253601,0.8691664338111877,0.7461751699447632,0.6315789222717285,1.0,1.84131920337677,0.0,0.0033353106118738,0.967495620250702,0.9195647835731506,0.0115951253101229,1.0,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1238154545426368,-7.087618350982666
AMRFVEMXRRPNJH-UHFFFAOYSA-N,AMRFVEMXRRPNJH,c1ccc(C2(c3ccccc3)CC2=C2NCCN2)cc1,geom_drugs,True,batch3,-5.197266101837158,0.2153434306383133,4.3482208251953125,4.9276275634765625,1.7085049152374268,0.9202867150306702,0.8195165395736694,0.8195165395736694,0.449999988079071,1.0,1.8145054578781128,0.0,0.0,8.185489654541016,0.0,0.0,0.6502154469490051,0.0,0.0,1.0,14.0,0.0,0.0,0.0,0.1409652531147003,-5.197266101837158
AMZRLVJMBHMIPA-UHFFFAOYSA-N,AMZRLVJMBHMIPA,O=C1NC(c2ccccc2)Oc2ccccc21,geom_drugs,True,batch3,-6.427441120147705,0.3943844735622406,1.3758522272109983,1.4398572444915771,2.904913187026977,0.7210896015167236,1.0,0.9929835200309752,0.8235294222831726,0.0,2.19838547706604,0.0,0.0,1.0551671981811523,0.8110348582267761,0.0,1.0,1.0,0.6597156524658203,6.0,18.0,3.0,2.0,0.0,0.149168312549591,-6.427441120147705
ANBYWDHBZZUZFZ-UHFFFAOYSA-N,ANBYWDHBZZUZFZ,Cc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1,geom_drugs,True,batch3,-5.458428859710693,0.323111742734909,2.999457359313965,2.6488282680511475,2.680626630783081,0.7474122047424316,0.8388521671295166,0.6955043077468872,0.6111111044883728,1.0,2.042062282562256,0.0,0.0,3.435788631439209,0.5523654222488403,0.0,0.7778602242469788,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.1347487568855285,-5.458428859710693
ANNIHKXRSJJMHU-UHFFFAOYSA-N,ANNIHKXRSJJMHU,Cn1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S,geom_drugs,True,batch3,-6.0995707511901855,0.3076586425304413,2.082801103591919,1.4146497249603271,2.326082944869995,0.820845901966095,1.0,1.0,0.9411764740943908,1.0,1.964582443237305,0.0,0.0,2.4576735496521,0.0,0.0,0.598748505115509,0.0,0.0,10.0,23.0,3.0,1.0,0.0,0.1161812618374824,-6.0995707511901855
ANNYQLWWOKDEJI-UHFFFAOYSA-N,ANNYQLWWOKDEJI,COc1cccc2c1OC1(C)CC2NC(=O)N1,geom_drugs,True,batch3,-5.35253381729126,0.395155519247055,2.500526428222656,3.716824769973755,2.2511706352233887,0.7380071878433228,1.0,0.9192217588424684,0.8235294222831726,0.0,2.128394365310669,0.0,0.0314927883446216,2.15887451171875,0.9901331067085266,0.0412951149046421,0.6091008186340332,0.0,0.0,6.0,17.0,4.0,4.0,0.0,0.1427920311689376,-5.35253381729126
ANQCOXHOMPOZMC-UHFFFAOYSA-N,ANQCOXHOMPOZMC,Cc1ccc(C)n1NC(=O)c1cccc(Cl)c1,geom_drugs,True,batch3,-5.379531383514404,0.3012123107910156,3.816370248794556,4.532686233520508,2.0877387523651123,0.7915985584259033,0.85101318359375,0.7076653242111206,0.5882353186607361,0.0,2.1486029624938965,0.0,0.0,4.616282939910889,0.221977949142456,0.0,0.8355570435523987,0.0,0.0,4.0,12.0,2.0,0.0,0.0,0.1180692836642265,-5.379531383514404
ANQJNJFYWVQYNR-UHFFFAOYSA-N,ANQJNJFYWVQYNR,O=C(O)C1Nc2c(C(F)(F)F)ccc(Cl)c2C2C=CCC12,geom_drugs,True,batch3,-3.431477308273315,0.1567346453666687,5.757633209228516,6.330891132354736,1.6384674310684204,0.8764731287956238,0.4730030000209808,0.4730030000209808,0.3333333432674408,0.0,2.180717706680298,0.0,0.004214032087475,3.767117977142334,0.0,0.0091337179765105,0.7584260702133179,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.3548245728015899,-3.431477308273315
ANVVIEMRCRWEDO-UHFFFAOYSA-N,ANVVIEMRCRWEDO,S=C(NCc1cccs1)Nc1ccc(Cl)cc1,geom_drugs,True,batch3,-5.596457004547119,0.3127337992191314,2.147177696228028,1.9475610256195068,2.329521894454956,0.8284157514572144,1.0,0.7457547783851624,0.7058823704719543,0.0,2.379647970199585,0.0,0.0,1.354393482208252,0.7244154810905457,0.0,1.0,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.1591393202543258,-5.596457004547119
AOKGQOYNOXSOLF-UHFFFAOYSA-N,AOKGQOYNOXSOLF,O=C1Nc2ccccc2C(c2ccccc2)=NC1O,geom_drugs,True,batch3,-5.4754157066345215,0.2872913479804992,3.956541776657105,4.897456169128418,1.9406273365020752,0.8071971535682678,0.8810122013092041,0.8195165395736694,0.5263158082962036,1.0,1.831246852874756,0.0,0.0,7.167307376861572,0.0,0.0,0.81131911277771,0.0,0.0,3.0,15.0,1.0,1.0,0.0070416666567325,0.147028774023056,-5.4754157066345215
AOKZUPCVINZKAR-UHFFFAOYSA-N,AOKZUPCVINZKAR,Cc1occc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch3,-6.09057092666626,0.2588186860084533,4.057932376861572,4.195300579071045,0.767123818397522,0.8351254463195801,0.8336142897605896,0.7461751699447632,0.550000011920929,1.0,1.993748903274536,0.0,0.0041572339832782,2.279344320297241,0.0,0.0102769024670124,0.4913434386253357,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.3066721260547638,-6.09057092666626
AONRERSWJNPGJR-UHFFFAOYSA-N,AONRERSWJNPGJR,Fc1ccc(NC(=S)Nc2cccnc2)c(F)c1F,geom_drugs,True,batch3,-5.037079334259033,0.2928266227245331,4.060032844543457,4.822151184082031,2.1035218238830566,0.7872688174247742,0.8443340063095093,0.5463443398475647,0.5263158082962036,1.0,1.986886501312256,0.0,0.0,7.922572612762451,0.2416272312402725,0.0,0.4419446289539337,0.0,0.0,4.0,10.0,3.0,2.0,0.0,0.2516141831874847,-5.037079334259033
AOYHTBXKOLXDCY-UHFFFAOYSA-N,AOYHTBXKOLXDCY,Cc1nc(Cl)sc1C(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch3,-4.912425518035889,0.2935785055160522,3.3386037349700928,4.621750831604004,2.195419311523437,0.7884731292724609,0.85101318359375,0.7076653242111206,0.5882353186607361,1.0,1.88007402420044,0.0,0.0,4.65253496170044,0.2347419410943985,0.0,0.5148634314537048,0.0,0.0,4.0,12.0,2.0,0.0,0.0,0.2052836865186691,-4.912425518035889
AOZFVNQLWLAVQQ-UHFFFAOYSA-N,AOZFVNQLWLAVQQ,O=C1CNC(=S)N1c1nc(-c2ccccc2)cs1,geom_drugs,True,batch3,-5.8497467041015625,0.3283627331256866,2.662774562835694,2.55720853805542,3.12613582611084,0.7923440933227539,0.9618584513664246,0.520400881767273,0.6666666865348816,0.0,2.349083662033081,0.0,0.0,3.4870283603668213,0.0,0.0,0.3131802976131439,0.0,0.0,3.0,9.0,4.0,1.0,0.0,0.1986424624919891,-5.8497467041015625
APCKVEZDYLVVIN-UHFFFAOYSA-N,APCKVEZDYLVVIN,O=C1Nc2ccccc2C(=O)N2CCCCC12,geom_drugs,True,batch3,-7.540737152099609,0.3739781975746155,1.3704560995101929,1.6509207487106323,3.023911476135254,0.746695339679718,1.0,1.0,0.9411764740943908,0.0,2.176788568496704,0.0,0.0,1.744138479232788,0.5483255982398987,0.0,1.0,0.0,0.0,6.0,22.0,4.0,2.0,0.0,0.194550022482872,-7.540737152099609
APEUUQFQRICNLZ-UHFFFAOYSA-N,APEUUQFQRICNLZ,Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1,geom_drugs,True,batch3,-5.768823623657227,0.3004085421562195,0.191035658121109,1.720378279685974,3.371623039245605,0.8490322828292847,1.0,1.0,0.9411764740943908,0.0,2.10752272605896,0.0,0.0,2.385394096374512,0.950531542301178,0.0,0.7218301296234131,0.0,0.0,14.0,26.0,3.0,0.0,0.0,0.1834172010421753,-5.768823623657227
APQPVVOYBLOJDY-UHFFFAOYSA-N,APQPVVOYBLOJDY,COc1ccc2nc3c(c(N)c2c1)CCCC3,geom_drugs,True,batch3,-6.899394035339356,0.3548268377780914,2.81223726272583,3.986344337463379,2.2932698726654053,0.773046612739563,1.0,0.8932783007621765,0.7647058963775635,2.0,1.6707125902175903,0.0,0.0489291474223136,4.527711391448975,0.0348299890756607,0.1520523428916931,0.3421646356582641,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.250531256198883,-6.899394035339356
APVRWJPHJGBMDM-UHFFFAOYSA-N,APVRWJPHJGBMDM,CC(=O)Nc1c(Cl)n(C(C)=O)c2ccccc12,geom_drugs,True,batch3,-4.735605716705322,0.2991611957550049,4.505129337310791,4.968498706817627,1.221866011619568,0.7609748840332031,0.7868601083755493,0.6079601049423218,0.5882353186607361,1.0,1.7324061393737793,0.0,0.0,3.138472080230713,0.0,0.0,0.8616929650306702,0.0,0.0,1.0,10.0,3.0,1.0,0.0,0.1753901988267898,-4.735605716705322
AQDFOWWIQOKIRU-UHFFFAOYSA-N,AQDFOWWIQOKIRU,COc1cccc(NC(=O)c2ccncc2)c1,geom_drugs,True,batch3,-5.240627765655518,0.3750209510326385,1.2652783393859863,2.7281501293182373,2.598705530166626,0.7454050183296204,1.0,0.9670400023460388,0.8235294222831726,0.0,2.4282684326171875,0.0,0.0,1.601386785507202,0.4197518825531006,0.0,0.6883748173713684,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.1527618020772934,-5.240627765655518
AQRPAURBYNAOOI-UHFFFAOYSA-N,AQRPAURBYNAOOI,Cc1ccc(NC(=O)c2ccccc2F)nc1,geom_drugs,True,batch3,-5.541316986083984,0.3891018629074096,0.2546557188034057,1.718555212020874,3.338610410690308,0.7278279662132263,1.0,1.0,0.9411764740943908,0.0,2.375283479690552,0.0,0.0,2.696553468704224,0.0,0.0,0.4476825296878814,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.1586340218782425,-5.541316986083984
AQXYVFBSOOBBQV-UHFFFAOYSA-N,AQXYVFBSOOBBQV,Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O,geom_drugs,True,batch3,-3.893592119216919,0.2033451199531555,5.9422221183776855,5.485119342803955,1.9397649765014648,0.7202293872833252,0.2731721699237823,0.2472286969423294,0.1666666716337204,1.0,1.935165524482727,0.0,0.0,5.647556304931641,0.4513700008392334,0.0,0.9636977314949036,1.0,0.9939952492713928,4.0,4.0,0.0,2.0,0.0,0.1422205120325088,-3.893592119216919
ARDIFXTUOPNGGA-UHFFFAOYSA-N,ARDIFXTUOPNGGA,Cc1ccccc1NC(=S)N1CCCCCC1,geom_drugs,True,batch3,-5.844871520996094,0.2889465987682342,1.2676013708114624,2.565081834793091,2.7954347133636475,0.8713405132293701,1.0,1.0,0.9411764740943908,0.0,2.250182628631592,0.0,0.0,3.070999383926392,0.0,0.0,0.3967688381671905,0.0,0.0,6.0,26.0,2.0,2.0,0.0,0.2469327449798584,-5.844871520996094
ARFHVPIUSIFBRQ-UHFFFAOYSA-N,ARFHVPIUSIFBRQ,O=C(Nc1ccc2c(c1)CCC2)c1ccccc1,geom_drugs,True,batch3,-5.706026077270508,0.3253588080406189,2.5501856803894043,3.7338907718658447,2.940486192703247,0.8095770478248596,1.0,0.9711086750030518,0.6666666865348816,0.0,2.147748708724976,0.0,0.0,5.09152364730835,0.1406967043876648,0.0,0.734882116317749,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.1294599175453186,-5.706026077270508
ARGJNWXUBJTAQO-UHFFFAOYSA-N,ARGJNWXUBJTAQO,CCN(C(=S)NC(=O)C1CC1)c1ccccc1,geom_drugs,True,batch3,-1.8001461029052734,0.2201773971319198,4.939018726348877,3.495140552520752,0.51204913854599,0.8332329988479614,0.6418738961219788,0.4985260963439941,0.4117647111415863,0.0,2.321997880935669,0.0,0.0,1.5590436458587646,0.8034960031509399,0.0,1.0,1.0,0.9137572050094604,10.0,10.0,2.0,2.0,0.0,0.1755294203758239,-1.8001461029052734
ARKFVSZANOZHSH-UHFFFAOYSA-N,ARKFVSZANOZHSH,CC(=O)Nc1ccccc1NC(=O)C(F)(F)F,geom_drugs,True,batch3,-5.779448986053467,0.3127076625823974,3.613349199295044,3.195226192474365,2.333793878555298,0.6946236491203308,0.6163508296012878,0.4730030000209808,0.529411792755127,1.0,1.8249051570892327,0.0,0.010455603711307,2.1463091373443604,0.0,0.0276009831577539,0.433720976114273,0.0,0.0,0.0,8.0,2.0,2.0,0.0,0.1611275225877761,-5.779448986053467
ARSVZQWMUQEGHA-UHFFFAOYSA-N,ARSVZQWMUQEGHA,CN1C(=O)NC2(O)C(=O)c3ccccc3C12O,geom_drugs,True,batch3,-5.605248928070068,0.3655753433704376,4.4530792236328125,3.3234517574310303,0.9368990063667296,0.6940215229988098,0.807096540927887,0.520400881767273,0.5882353186607361,1.0,1.7737754583358765,0.0,0.0210488438606262,1.5047528743743896,0.76333087682724,0.0431771464645862,0.5567452311515808,0.0,0.0,5.0,9.0,4.0,2.0,0.331888884305954,0.222501739859581,-5.605248928070068
ARTIUMHVYNDLSY-UHFFFAOYSA-N,ARTIUMHVYNDLSY,O=C(Nc1cccc(F)c1)N1CCCCCC1,geom_drugs,True,batch3,-5.811487674713135,0.3465738892555237,1.8402153253555296,3.1148483753204346,2.650895595550537,0.7919999957084656,1.0,1.0,0.8235294222831726,0.0,2.449855327606201,0.0,0.0187045894563198,2.457631349563598,0.0,0.0429352782666683,0.2015582919120788,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.1507146060466766,-5.811487674713135
ARYZJEKNZAUCSD-UHFFFAOYSA-N,ARYZJEKNZAUCSD,Cc1ccc(Cl)cc1NC(=O)c1ccccn1,geom_drugs,True,batch3,-5.4332594871521,0.3595450818538666,0.4055251777172088,1.735783338546753,3.26821231842041,0.7645878195762634,1.0,1.0,0.9411764740943908,0.0,2.4498283863067627,0.0,0.0,1.5272762775421145,0.517352819442749,0.0,0.800495982170105,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1610538512468338,-5.4332594871521
ASAQSVYQBBYRDA-UHFFFAOYSA-O,ASAQSVYQBBYRDA,C[NH+]1CCC(OC(=O)c2ccccc2Cl)CC1,geom_drugs,True,batch3,-6.487496376037598,0.3473551273345947,0.757857620716095,2.4556005001068115,2.9007887840271,0.8315699100494385,1.0,1.0,0.9411764740943908,0.0,2.319293260574341,0.0,0.0813592821359634,3.219104528427124,0.4958279430866241,0.0813667103648185,1.0,0.0,0.0,4.0,24.0,3.0,1.0,0.0,0.1248622015118599,-6.487496376037598
ASHZHQPKGGNJDL-MHWRWJLKSA-N,ASHZHQPKGGNJDL,C/C(=N\Nc1ccc(F)cc1)c1ccncc1,geom_drugs,True,batch3,-5.526520729064941,0.3732596039772033,1.6494472026824951,2.8274035453796387,2.684723138809204,0.7475842237472534,1.0,0.94516521692276,0.7647058963775635,0.0,2.388571262359619,0.0,0.0,2.333706855773926,0.7687878608703613,0.0,1.0,0.0,0.0,6.0,18.0,3.0,0.0,0.0,0.1725561618804931,-5.526520729064941
ASNZHKJGGYRNAY-UHFFFAOYSA-N,ASNZHKJGGYRNAY,CC1CCc2nc3sc4c(c3c(N)c2C1)CCCC4,geom_drugs,True,batch3,-5.876279354095459,0.282156229019165,4.579516887664795,4.880956649780273,1.2741655111312866,0.91145521402359,1.0,0.9232904314994812,0.5789473652839661,1.0,1.6563221216201782,0.0,0.0422015413641929,4.899819850921631,0.0,0.1738079339265823,0.2977475821971893,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.1347281336784362,-5.876279354095459
ASUTZQLVASHGKV-JDFRZJQESA-O,ASUTZQLVASHGKV,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[NH+](C)C2,geom_drugs,True,batch3,-3.6857714653015137,0.286123663187027,5.466162204742432,5.339621543884277,0.3820527195930481,0.969232976436615,0.8372625708580017,0.7498234510421753,0.380952388048172,0.0,2.307666301727295,0.0,0.1492027342319488,3.1661808490753174,0.5231620073318481,0.149245411157608,1.0,0.0,0.0,2.0,16.0,1.0,2.0,0.0,0.1285111010074615,-3.6857714653015137
ASXUYEWEUQLTDG-UHFFFAOYSA-N,ASXUYEWEUQLTDG,O=C1NC(c2ccc(F)cc2)Oc2ccccc21,geom_drugs,True,batch3,-6.535738945007324,0.3780527710914612,1.740043044090271,1.571800708770752,2.8394930362701416,0.7416487336158752,1.0,0.9929835200309752,0.7777777910232544,0.0,2.197822570800781,0.0,0.0,1.0410358905792236,0.8167771697044373,0.0,1.0,1.0,0.7156766057014465,7.0,18.0,3.0,2.0,0.0,0.169384628534317,-6.535738945007324
ATCCWKYKHCKDGT-UHFFFAOYSA-N,ATCCWKYKHCKDGT,O=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1,geom_drugs,True,batch3,-4.726624488830566,0.2727521657943725,3.77557635307312,3.0406174659729004,1.4951220750808716,0.8453333377838135,0.8810122013092041,0.8195165395736694,0.5263158082962036,0.0,2.2713735103607178,0.0,0.0,5.736257076263428,0.3453952968120575,0.0,0.3002551198005676,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.131033644080162,-4.726624488830566
ATGWUPYXIYFRKP-WQLSENKSSA-N,ATGWUPYXIYFRKP,O=C1NC(=S)S/C1=C\c1ccc2ccccc2c1,geom_drugs,True,batch3,-6.230668544769287,0.3322015106678009,1.5990684032440186,1.5705825090408323,2.7023403644561768,0.8000286817550659,1.0,1.0,0.7777777910232544,0.0,2.252540826797486,0.0,0.0,4.6495771408081055,0.5098000764846802,0.0,0.204564169049263,0.0,0.0,4.0,21.0,0.0,0.0,0.0,0.146754190325737,-6.230668544769287
ATOYVXMECOJVNS-UHFFFAOYSA-N,ATOYVXMECOJVNS,O=C(NC1=NCCS1)c1cc2ccccc2o1,geom_drugs,True,batch3,-5.3436126708984375,0.3954061865806579,0.3935321271419525,1.5261157751083374,3.2064807415008545,0.7355698943138123,1.0,0.78950434923172,0.8823529481887817,1.0,1.9753293991088867,0.0,0.0499269813299179,3.0540573596954346,0.0,0.1003870815038681,0.9881256818771362,0.0,0.0,0.0,12.0,4.0,1.0,0.0,0.1479787677526474,-5.3436126708984375
ATWMTQNQBBPMJJ-UHFFFAOYSA-N,ATWMTQNQBBPMJJ,O=C1OC(Nc2ccc(F)cc2F)c2ccccc21,geom_drugs,True,batch3,-5.714525699615479,0.3675607144832611,2.2937018871307373,3.4357292652130127,2.065976142883301,0.7604014277458191,1.0,1.0,0.7894737124443054,0.0,2.2599496841430664,0.0,0.0103401439264416,5.049872398376465,0.2982876896858215,0.0486517585813999,0.7213472723960876,0.0,0.0,3.0,18.0,2.0,2.0,0.0,0.1457515954971313,-5.714525699615479
ATYBYNDJBFVIJY-UHFFFAOYSA-N,ATYBYNDJBFVIJY,Cc1[nH]ccc(=O)c1Cc1c(Cl)cccc1Cl,geom_drugs,True,batch3,-5.826865196228027,0.3322853446006775,1.4478163719177246,2.868821382522583,2.6767942905426025,0.7999140024185181,1.0,1.0,0.9411764740943908,0.0,2.1282718181610107,0.0,0.0,3.377893447875977,0.4776868522167206,0.0,0.70430588722229,0.0,0.0,3.0,21.0,2.0,0.0,0.0,0.257618248462677,-5.826865196228027
AUFKTXNEJAAMFI-UHFFFAOYSA-O,AUFKTXNEJAAMFI,c1ccc2c([NH+]3CCOCC3)c3c(nc2c1)CCC3,geom_drugs,True,batch3,-5.001972675323486,0.2902610898017883,4.655981540679932,4.773404121398926,1.1622698307037354,0.8717992901802063,0.7813069820404053,0.6938678622245789,0.4736842215061188,1.0,1.6444382667541504,0.0,0.1471173912286758,3.99295973777771,0.5378535389900208,0.1721604913473129,1.0,0.0,0.0,2.0,12.0,1.0,0.0,0.0,0.1730442196130752,-5.001972675323486
AUIBALSAXQVABA-UHFFFAOYSA-N,AUIBALSAXQVABA,CSC1=NC(C)(C)CC2(C)Nc3ccccc3N12,geom_drugs,True,batch3,-6.135576725006104,0.2575565278530121,3.840646982192993,4.16225528717041,1.269480586051941,0.8806308507919312,0.8428025841712952,0.6938678622245789,0.5555555820465088,1.0,1.7454804182052612,0.0,0.0491197854280471,4.932912826538086,0.5306997299194336,0.1040642410516738,1.0,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.2522258758544922,-6.135576725006104
AUKPMDCDYMVTEF-UHFFFAOYSA-N,AUKPMDCDYMVTEF,O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCCCC1,geom_drugs,True,batch3,-5.570148944854736,0.2806710600852966,3.593435764312744,4.580706596374512,2.77527928352356,0.8677275776863098,1.0,0.9999047517776488,0.6000000238418579,1.0,2.0517354011535645,0.0,4.105358129891101e-06,8.568720817565918,0.0,0.0110615612939,0.6387014389038086,0.0,0.0,5.0,21.0,2.0,0.0,0.0,0.1259724646806717,-5.570148944854736
AUKQTOHWBPYLGE-UHFFFAOYSA-N,AUKQTOHWBPYLGE,CC1Oc2ccccc2OC1(O)c1ccccn1,geom_drugs,True,batch3,-6.0572052001953125,0.3407959640026092,2.711103200912476,3.861168146133423,2.026583433151245,0.7755985856056213,1.0,0.9670400023460388,0.7777777910232544,1.0,1.684029459953308,0.0,0.0,3.641334772109986,0.4235796630382538,0.0,0.4625526368618011,1.0,0.2929767072200775,6.0,17.0,3.0,3.0,0.0,0.0778488740324974,-6.0572052001953125
AUNNLTKIXRQRKB-UHFFFAOYSA-N,AUNNLTKIXRQRKB,Cc1cccc(NC(=O)N2CCCCCC2)c1,geom_drugs,True,batch3,-5.669023513793945,0.3187563717365265,2.2257003784179688,3.495230197906494,2.4277822971343994,0.8334910273551941,1.0,1.0,0.7647058963775635,0.0,2.2536418437957764,0.0,0.0204601027071476,2.7372212409973145,0.0,0.04317082837224,0.7575178146362305,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.2002530843019485,-5.669023513793945
AUNYWGYRPIHMLM-UHFFFAOYSA-N,AUNYWGYRPIHMLM,O=S(=O)(Cc1ccccc1)Nc1ccccc1,geom_drugs,True,batch3,-6.247085571289063,0.3349369764328003,1.0102531909942627,1.466065526008606,3.036543130874634,0.7831110954284668,1.0,1.0,0.8823529481887817,1.0,1.8397934436798096,0.0,0.0,1.8779157400131223,0.3399076163768768,0.0,0.6268585324287415,1.0,0.4362398087978363,9.0,19.0,3.0,0.0,0.0,0.1263772547245025,-6.247085571289063
AUPFODUFUNPAOB-UHFFFAOYSA-N,AUPFODUFUNPAOB,CCN1CC=C(c2c[nH]c3ccccc23)CC1,geom_drugs,True,batch3,-6.198897838592529,0.2898667752742767,3.655179977416992,4.011710643768311,1.1315853595733645,0.8064229488372803,0.8550686836242676,0.7676295638084412,0.5882353186607361,1.0,2.063046455383301,0.0,0.0189136322587728,5.991120338439941,0.3807703554630279,0.1326178163290023,1.0,0.0,0.0,5.0,13.0,1.0,2.0,0.0,0.1368449181318283,-6.198897838592529
AVCBHQIZGYKEFO-UHFFFAOYSA-N,AVCBHQIZGYKEFO,CC1c2ccsc2CCN1S(=O)(=O)c1ccccc1,geom_drugs,True,batch3,-5.875370025634766,0.2795760929584503,0.4053816497325897,2.03743314743042,3.2748916149139404,0.8932759761810303,1.0,1.0,1.0,0.0,2.1690826416015625,0.0,0.0,2.014153242111206,0.267513245344162,0.0,0.893094539642334,0.0,0.0,10.0,27.0,3.0,0.0,0.0,0.2408637553453445,-5.875370025634766
AVQDCQVAUHGUCI-UHFFFAOYSA-N,AVQDCQVAUHGUCI,CC1=CC(C)C(C[N+]2(C)CCCCC2)C(C)C1,geom_drugs,True,batch3,-6.549116134643555,0.2614397704601288,1.690746188163757,1.574046611785889,2.696613311767578,0.9588243961334229,1.0,1.0,0.8823529481887817,0.0,2.3072509765625,0.0,0.0,1.223154902458191,0.9850876331329346,0.0,1.0,0.0,0.0,16.0,37.0,1.0,1.0,0.0,0.125824898481369,-6.549116134643555
AVUIAWKBPKWLRA-UHFFFAOYSA-N,AVUIAWKBPKWLRA,CC(C)(C)NC(=O)Cn1ccc(C(F)(F)F)n1,geom_drugs,True,batch3,-5.2337727546691895,0.3649441003799438,0.3951867818832397,1.9473170042037964,3.323489189147949,0.7646164894104004,1.0,1.0,1.0,0.0,2.253833055496216,0.0,0.0120488731190562,3.1892573833465576,0.6424506902694702,0.0120492214336991,0.587075412273407,0.0,0.0,6.0,23.0,4.0,1.0,0.0,0.160917580127716,-5.2337727546691895
AVUJQDWGFOVYCY-UHFFFAOYSA-O,AVUJQDWGFOVYCY,Clc1ccc2scc(C[NH+]3CCCCC3)c2c1,geom_drugs,True,batch3,-4.7746405601501465,0.2690820097923279,4.371670722961426,3.803299903869629,2.881427049636841,0.8549390435218811,0.8430428504943848,0.7554835677146912,0.5882353186607361,1.0,2.0108585357666016,0.0,0.0469767302274704,5.099303722381592,0.3912270367145538,0.1157567426562309,0.2600893974304199,0.0,0.0,3.0,12.0,0.0,1.0,0.0,0.1317916810512542,-4.7746405601501465
AWFOJZJTUDVDFF-UHFFFAOYSA-O,AWFOJZJTUDVDFF,c1csc(C[NH2+]c2ccc3c(c2)OCCO3)c1,geom_drugs,True,batch3,-5.890063285827637,0.3359133899211883,1.6638416051864624,3.166613817214966,2.484071493148804,0.7818494439125061,1.0,0.94516521692276,0.8235294222831726,1.0,1.832708716392517,0.0,0.0,1.4823976755142212,0.5234794616699219,0.0,1.0,0.0,0.0,3.0,18.0,3.0,3.0,0.0,0.1258469671010971,-5.890063285827637
AWFVSOLOMPIPEK-UHFFFAOYSA-N,AWFVSOLOMPIPEK,O=C1CN(C(=O)c2cc(F)cc(F)c2)c2ccccc2N1,geom_drugs,True,batch3,-5.322864055633545,0.2887289822101593,4.175972938537598,4.8027777671813965,1.454514741897583,0.8425806164741516,0.9385573863983154,0.8211530447006226,0.5714285969734192,0.0,2.4746737480163574,0.0,0.0,4.926173210144043,0.1690991520881652,0.0,0.6323484182357788,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.3990659117698669,-5.322864055633545
AWGMTNPSUKZUHK-UHFFFAOYSA-N,AWGMTNPSUKZUHK,CC1(C)Nc2ccc(O)cc2-c2c1ssc2=S,geom_drugs,True,batch3,-4.417991161346436,0.2151791751384735,4.828444480895996,5.121385097503662,1.2068462371826172,0.8106380105018616,0.6022530794143677,0.520400881767273,0.4117647111415863,1.0,2.0390167236328125,0.0,0.0,3.2681374549865723,0.0,0.0,1.0,0.0,0.0,1.0,9.0,1.0,2.0,0.0,0.1346327811479568,-4.417991161346436
AWHDJCHZERHUQO-UHFFFAOYSA-N,AWHDJCHZERHUQO,Cc1c(C(C)(C)O)[nH]c2cc(C(F)(F)F)ccc12,geom_drugs,True,batch3,-7.580791473388672,0.3229538202285766,2.2885172367095947,2.033825397491455,2.9460182189941406,0.7887885570526123,1.0,0.9934038519859314,0.7777777910232544,2.0,1.6923564672470093,0.0,0.0052632363513112,3.1497466564178467,0.0,0.01053312048316,0.4399202167987823,0.0,0.0,1.0,16.0,1.0,2.0,0.0,0.2329725176095962,-7.580791473388672
AWJIHWKMSGZIMD-UHFFFAOYSA-N,AWJIHWKMSGZIMD,COC(=O)NC1c2ccccc2Oc2ccc(C)cc21,geom_drugs,True,batch3,-4.889912128448486,0.2400295287370681,4.4510416984558105,4.344997406005859,0.7215324640274048,0.8727168440818787,0.8276069760322571,0.7716982960700989,0.449999988079071,1.0,1.9993774890899656,0.0,0.0107198022305965,5.571617126464844,0.5437953472137451,0.0437387712299823,0.4729859828948974,0.0,0.0,5.0,14.0,1.0,3.0,0.0,0.2138016372919082,-4.889912128448486
AWJISCGEQZAWCW-UHFFFAOYSA-N,AWJISCGEQZAWCW,Cc1cc(SCc2ccccc2F)nc(=O)[nH]1,geom_drugs,True,batch3,-6.210041999816895,0.3539128303527832,1.4919143915176392,2.9908604621887207,2.878399133682251,0.7602007389068604,1.0,0.9698926210403442,0.7647058963775635,1.0,2.0577991008758545,0.0,0.0018746942514553,6.375414848327637,0.0410949811339378,0.0466376096010208,0.5944071412086487,0.0,0.0,3.0,18.0,1.0,0.0,0.0,0.1251552551984787,-6.210041999816895
AWJNVDVMXBWHKB-UHFFFAOYSA-O,AWJNVDVMXBWHKB,CN1CCc2c(c3c(n2C)CC[NH+](C)C3c2ccc(F)cc2)C1c1ccc(F)cc1,geom_drugs,True,batch3,-2.4439611434936523,0.134829580783844,6.781190872192383,6.2441840171813965,1.409598708152771,1.3633261919021606,0.4862599968910217,0.424764335155487,0.1666666716337204,0.0,2.275787353515625,0.0,0.0294758044183254,5.655365943908691,0.404888242483139,0.1330566853284835,0.3855870962142944,0.0,0.0,9.0,9.0,1.0,2.0,0.0,0.1844812184572219,-2.4439611434936523
AWKAFNNKNRCFAA-UHFFFAOYSA-N,AWKAFNNKNRCFAA,Cc1ccc2[nH]c3c(c2c1)SC(C)(C)CC3=O,geom_drugs,True,batch3,-7.307739734649658,0.3320758044719696,2.300148725509644,1.7111904621124268,2.454662322998047,0.8002007007598877,1.0,1.0,0.8235294222831726,0.0,2.119612455368042,0.0,0.0,2.015904903411865,0.2280960083007812,0.0,0.7644290924072266,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.2879247963428497,-7.307739734649658
AWNQRPBJBSHQCI-UHFFFAOYSA-O,AWNQRPBJBSHQCI,CC1CC[NH+](c2ncnc3ccccc23)CC1,geom_drugs,True,batch3,-4.512273788452148,0.3418774008750915,3.048905611038208,2.0657753944396973,1.6769685745239258,0.7982509136199951,1.0,1.0,0.6470588445663452,0.0,2.38863205909729,0.0,0.0186050739139318,6.158087730407715,0.5912150740623474,0.1658368855714798,0.0991307571530342,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.1125487759709358,-4.512273788452148
AWUCBXRQKDGEAR-UHFFFAOYSA-N,AWUCBXRQKDGEAR,Cn1c(=O)cc(N2CCc3ccccc32)[nH]c1=O,geom_drugs,True,batch3,-6.597187519073486,0.3587455153465271,3.0122361183166504,2.343993663787842,1.7557317018508911,0.7716415524482727,1.0,0.7716982960700989,0.7222222089767456,0.0,2.193803310394287,0.0,0.0107208350673317,0.8267320394515991,0.8932315707206726,0.0438287146389484,1.0,1.0,0.6964378952980042,6.0,15.0,5.0,1.0,0.0,0.1374494582414627,-6.597187519073486
AWUGJXBGADQEFJ-UHFFFAOYSA-N,AWUGJXBGADQEFJ,Nc1ccccc1Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-5.908073425292969,0.3801179528236389,2.5578808784484863,3.225921869277954,1.6392450332641602,0.7599713206291199,1.0,0.9455856084823608,0.7222222089767456,1.0,2.0714571475982666,0.0,0.0596978664398193,4.721242904663086,0.3234184086322784,0.1064676716923713,0.7738552689552307,0.0,0.0,4.0,16.0,1.0,2.0,0.0,0.1482613980770111,-5.908073425292969
AXOWDDVEWIYBFK-UHFFFAOYSA-N,AXOWDDVEWIYBFK,O=c1cc(C(F)(F)F)nc(-c2cccnc2)[nH]1,geom_drugs,True,batch3,-4.634461879730225,0.3658274412155151,3.7274558544158936,2.971611261367798,2.1051900386810303,0.6584085822105408,0.7567747831344604,0.5463443398475647,0.529411792755127,1.0,1.9956971406936648,0.0,0.0027461040299385,5.5599684715271,0.6471112966537476,0.0110512794926762,0.5301818251609802,0.0,0.0,4.0,10.0,3.0,1.0,0.0,0.1334710419178009,-4.634461879730225
AXSULNBQGJAEOG-UHFFFAOYSA-N,AXSULNBQGJAEOG,CC12CN3CC(C)(CN(C1)C3c1cccs1)C2,geom_drugs,True,batch3,-5.753341197967529,0.354532241821289,3.687743902206421,2.760857582092285,1.655471682548523,0.8397132754325867,0.9563053250312804,0.7198113203048706,0.6470588445663452,1.0,1.730965256690979,0.0,0.1548405140638351,2.965040922164917,0.9468653202056884,0.1569923460483551,1.0,1.0,0.8979751467704773,7.0,13.0,2.0,1.0,0.0,0.1292901784181594,-5.753341197967529
AXYQGNUBBJLOBT-UHFFFAOYSA-N,AXYQGNUBBJLOBT,c1ccc2c(c1)CC1(CCCC1)N=C2N1CCOCC1,geom_drugs,True,batch3,-5.0541510581970215,0.2925662696361542,4.375850677490234,4.46727466583252,0.8842329978942871,0.9451183080673218,0.9546669721603394,0.7498234510421753,0.5,1.0,1.992631912231445,0.0,0.1104982122778892,4.1582350730896,0.5237818956375122,0.1390109807252884,1.0,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1145788207650184,-5.0541510581970215
AYFULVQWNMOQMZ-UHFFFAOYSA-N,AYFULVQWNMOQMZ,CC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2)C1,geom_drugs,True,batch3,-6.248765468597412,0.3035586178302765,2.760502815246582,3.603018045425415,1.8674290180206297,0.8271254301071167,1.0,0.9808375239372252,0.7058823704719543,1.0,1.830651879310608,0.0,0.0,4.354360103607178,0.6627633571624756,0.0,1.0,1.0,0.4013146162033081,4.0,17.0,1.0,1.0,0.0,0.1407473385334015,-6.248765468597412
AYHZSOKNJRWFHZ-UHFFFAOYSA-N,AYHZSOKNJRWFHZ,CCC1CCc2c(c3ccccc3[nH]c2=O)O1,geom_drugs,True,batch3,-5.647305965423584,0.2954005300998688,4.093130111694336,3.165911912918091,1.0364235639572144,0.7639282941818237,0.7813069820404053,0.6938678622245789,0.529411792755127,1.0,1.7329603433609009,0.0,0.0,4.542147636413574,0.4900718331336975,0.0,0.5237681865692139,0.0,0.0,2.0,11.0,1.0,2.0,0.0,0.1192807629704475,-5.647305965423584
AYIKBEAJWJAMJL-UHFFFAOYSA-O,AYIKBEAJWJAMJL,Clc1ccc(CN2C3=NCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch3,-5.790040016174316,0.2324884384870529,4.058293342590332,4.7572102546691895,1.5497857332229614,0.8990967869758606,0.8210479021072388,0.7595522999763489,0.449999988079071,1.0,2.0512490272521973,0.0,0.0218487828969955,5.025749206542969,0.4920507967472076,0.0502738542854785,0.8528003096580505,1.0,0.2518067061901092,5.0,14.0,1.0,0.0,0.0,0.1221731975674629,-5.790040016174316
AYPOIRFWTXBBMM-UHFFFAOYSA-N,AYPOIRFWTXBBMM,O=C1CC(O)(C(F)F)Oc2ccc3ccccc3c21,geom_drugs,True,batch3,-6.923731803894043,0.3577385246753692,0.4385716319084167,1.497749924659729,3.312808990478516,0.7678566575050354,1.0,1.0,1.0,0.0,2.2386369705200195,0.0,0.0017936044605448,4.647964477539063,0.1519862413406372,0.0060588796623051,0.5807119607925415,0.0,0.0,5.0,22.0,3.0,2.0,0.0,0.1630181819200515,-6.923731803894043
AZBWBPKELVSJMM-UHFFFAOYSA-N,AZBWBPKELVSJMM,Oc1ccccc1-c1cc(C(F)(F)C(F)F)[nH]n1,geom_drugs,True,batch3,-6.812613010406494,0.3625975549221039,2.583761215209961,3.778711080551148,2.4969730377197266,0.7110824584960938,0.8720190525054932,0.6971408128738403,0.6666666865348816,1.0,1.888011693954468,0.0,0.0056840912438929,1.6450474262237549,0.3527040481567383,0.0104034831747412,0.3257375657558441,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.171740636229515,-6.812613010406494
AZDYDESVHSCJBQ-UHFFFAOYSA-N,AZDYDESVHSCJBQ,O=C(Nc1cccs1)Nc1c(F)cc(F)cc1Br,geom_drugs,True,batch3,-5.029895305633545,0.3412787616252899,1.6779545545578003,3.0225400924682617,2.825033664703369,0.7846308350563049,1.0,0.8706077933311462,0.7777777910232544,1.0,2.069617509841919,0.0,0.0166967026889324,2.1983892917633057,0.2601966261863708,0.042912557721138,0.6407561302185059,0.0,0.0,3.0,14.0,3.0,1.0,0.0,0.2160442322492599,-5.029895305633545
AZFPXVSFRVFLHX-UHFFFAOYSA-N,AZFPXVSFRVFLHX,CCc1cccc(C)c1NC(=O)C1CCCO1,geom_drugs,True,batch3,-4.9509758949279785,0.3153197765350342,2.984847068786621,2.10280442237854,1.4243284463882446,0.8244014382362366,1.0,0.9232904314994812,0.7058823704719543,0.0,2.229677438735962,0.0,0.0,1.5758519172668457,0.6546849608421326,0.0,1.0,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.1413919478654861,-4.9509758949279785
AZMZKEHBXXPWPW-UHFFFAOYSA-N,AZMZKEHBXXPWPW,COC(=O)NC1c2ccccc2Oc2ccccc21,geom_drugs,True,batch3,-3.692427158355713,0.2269642502069473,5.356923580169678,5.811286926269531,1.1618239879608154,0.8109821081161499,0.5762026309967041,0.3769460916519165,0.3157894611358642,0.0,2.154362201690674,0.0,0.0189730059355497,4.04808235168457,0.1891332417726516,0.0454210378229618,0.3253237009048462,0.0,0.0,2.0,9.0,3.0,1.0,0.0,0.1334437429904937,-3.692427158355713
AZOHVYIQQDEUMN-UHFFFAOYSA-N,AZOHVYIQQDEUMN,Cc1cc2c(cc1C)C(c1ccsc1)CC(=O)N2,geom_drugs,True,batch3,-6.107413291931152,0.2976189851760864,3.4378349781036377,2.44799280166626,1.552492380142212,0.8366451859474182,1.0,1.0,0.6666666865348816,1.0,1.9528762102127075,0.0,0.0,4.860231876373291,0.4133780896663666,0.0,0.3951207995414734,0.0,0.0,7.0,21.0,1.0,1.0,0.0,0.1267143040895462,-6.107413291931152
AZUYCDGRWOEYLM-UHFFFAOYSA-N,AZUYCDGRWOEYLM,O=C(NCc1ccc(F)cc1)c1ccc(Br)o1,geom_drugs,True,batch3,-5.367899417877197,0.3655884861946106,1.3069969415664673,2.633015394210815,3.2812836170196533,0.7570752501487732,1.0,0.8932783007621765,0.7647058963775635,0.0,2.4661993980407715,0.0,0.0,2.57288146018982,0.0,0.0,0.5277096629142761,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.1440867632627487,-5.367899417877197
BALPROIUYFMRJY-UHFFFAOYSA-O,BALPROIUYFMRJY,Cc1cc(C)nc([NH2+]c2cccc(C(F)(F)F)c2)n1,geom_drugs,True,batch3,-5.533037185668945,0.3107239007949829,2.830183506011963,3.5828170776367188,1.6842384338378906,0.8166881799697876,1.0,0.94516521692276,0.6842105388641357,1.0,1.878401517868042,0.0,0.0006090971291996,6.591872692108154,0.3821910619735718,0.0108094736933708,0.5167269706726074,0.0,0.0,7.0,18.0,3.0,1.0,0.0,0.1794788986444473,-5.533037185668945
BAMLMBSOLTXBAZ-YPKPFQOOSA-N,BAMLMBSOLTXBAZ,O=[N+]([O-])c1ccc2c(c1)/C(=N\O)c1ccccc1-2,geom_drugs,True,batch3,-5.296663284301758,0.3273033201694488,4.144489288330078,4.7542219161987305,1.5662897825241089,0.7233261466026306,0.7196574211120605,0.520400881767273,0.5,0.0,2.2194271087646484,0.0,0.0105506908148527,5.75156831741333,0.2357444018125534,0.1074433475732803,0.7741429209709167,0.0,0.0,3.0,9.0,3.0,1.0,0.1572999954223632,0.1654649823904037,-5.296663284301758
BAQXWJQSUXZVIP-UHFFFAOYSA-N,BAQXWJQSUXZVIP,CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12,geom_drugs,True,batch3,-5.333469867706299,0.3560050427913666,3.10750150680542,4.0676679611206055,1.8932582139968872,0.7565591335296631,1.0,0.9929835200309752,0.7777777910232544,1.0,1.675106406211853,0.0,0.0,4.508825778961182,0.06659397482872,0.0,0.2686541974544525,1.0,0.2612849771976471,3.0,17.0,3.0,1.0,0.0841249972581863,0.4404720067977905,-5.333469867706299
BBFOGQDWMVJADJ-UHFFFAOYSA-N,BBFOGQDWMVJADJ,O=C(Nc1cccc(F)c1)Nc1ccccn1,geom_drugs,True,batch3,-5.442091941833496,0.4097267985343933,2.115994930267334,3.4330263137817383,2.084221124649048,0.7136057615280151,1.0,0.7198113203048706,0.7058823704719543,0.0,2.229762315750122,0.0,0.0213228799402713,3.4576220512390137,0.0,0.0433592535555362,0.6877816319465637,0.0,0.0,3.0,13.0,4.0,1.0,0.0,0.1504793614149093,-5.442091941833496
BBLVFYLXLYPJLA-UHFFFAOYSA-N,BBLVFYLXLYPJLA,CC1Cc2ccccc2N1S(=O)(=O)c1cccs1,geom_drugs,True,batch3,-4.769242763519287,0.3085618913173675,0.890969455242157,2.550366401672364,2.8646047115325928,0.8350967764854431,1.0,1.0,1.0,0.0,2.2865149974823,0.0,0.0,2.950202226638794,0.0,0.0,0.827418327331543,0.0,0.0,5.0,24.0,3.0,0.0,0.0,0.1355964094400406,-4.769242763519287
BBNQQADTFFCFGB-UHFFFAOYSA-N,BBNQQADTFFCFGB,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,geom_drugs,True,batch3,-3.892754793167114,0.2958429157733917,5.610534191131592,6.238399505615234,1.6038165092468262,0.7344802618026733,0.6881270408630371,0.468513935804367,0.4736842215061188,1.0,1.763203501701355,0.0,0.0,4.52061128616333,7.65421282267198e-05,0.0,0.3642891347408294,0.0,0.0,0.0,7.0,3.0,3.0,0.3483000099658966,0.2475728988647461,-3.892754793167114
BBVUAJTZGSWJDD-UHFFFAOYSA-N,BBVUAJTZGSWJDD,Cc1ccc(N=Nc2cc(C)ccc2N)cc1,geom_drugs,True,batch3,-5.605123996734619,0.3113546073436737,3.089294195175171,2.445262908935547,2.8198959827423096,0.7879856824874878,0.9206330180168152,0.7716982960700989,0.5882353186607361,1.0,1.945443749427796,0.0,0.0,5.32937479019165,0.9039897918701172,0.0,0.2873752117156982,1.0,0.999175786972046,6.0,15.0,2.0,1.0,0.0,0.1582241952419281,-5.605123996734619
BCNJDYPEKPMJHA-UHFFFAOYSA-N,BCNJDYPEKPMJHA,CC(NC(=O)c1ccc(Br)o1)c1ccccc1,geom_drugs,True,batch3,-5.188173294067383,0.3343932330608368,0.6785705089569092,1.656524896621704,3.049748659133911,0.7970466017723083,1.0,1.0,0.9411764740943908,0.0,2.370246410369873,0.0,0.0,1.3901129961013794,0.6496036648750305,0.0,1.0,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.1438882946968078,-5.188173294067383
BCSUDGMLTOOPGW-UHFFFAOYSA-N,BCSUDGMLTOOPGW,Cc1noc(C(=O)Nc2ccc(F)cc2F)c1Cl,geom_drugs,True,batch3,-5.720466613769531,0.3795772194862366,0.40741828083992,1.3507148027420044,3.161802291870117,0.7397562861442566,1.0,1.0,0.9444444179534912,0.0,2.578582763671875,0.0,0.0,1.661562442779541,0.4125377237796783,0.0,0.7722557187080383,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.2182470113039016,-5.720466613769531
BCUPQOPHSHPXET-UHFFFAOYSA-N,BCUPQOPHSHPXET,Cc1oc2ccc(O)cc2c1C(=O)OC(C)C,geom_drugs,True,batch3,-6.222573280334473,0.3687521517276764,1.4475176334381104,2.7628328800201416,3.026728868484497,0.7638709545135498,1.0,1.0,0.9411764740943908,0.0,2.2236649990081787,0.0,0.0191830918192863,1.2986489534378052,0.6650384068489075,0.0473616644740104,1.0,0.0,0.0,9.0,25.0,3.0,3.0,0.0,0.1798189878463745,-6.222573280334473
BDBMRIPVHSVQIY-TWGQIWQCSA-N,BDBMRIPVHSVQIY,COC(=O)C1=C(C)NC(=O)/C1=C\c1ccco1,geom_drugs,True,batch3,-6.287415504455566,0.3821095824241638,2.888463973999023,3.622462034225464,1.7138848304748535,0.73075270652771,1.0,0.8413913249969482,0.8235294222831726,1.0,1.7647415399551392,0.0,0.0118354279547929,5.540901184082031,0.3320333659648895,0.0465744473040103,0.7728954553604126,0.0,0.0,2.0,14.0,4.0,3.0,0.1138666644692421,0.424203872680664,-6.287415504455566
BDNYCYNGFJHZGR-UHFFFAOYSA-N,BDNYCYNGFJHZGR,CC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O,geom_drugs,True,batch3,-4.844287872314453,0.1725023984909057,4.694148540496826,5.279215335845947,1.7289177179336548,0.9596846103668212,0.6848747134208679,0.6233790516853333,0.380952388048172,1.0,1.9678534269332888,0.0,0.0,5.115037441253662,0.5554426312446594,0.0,0.7067245841026306,0.0,0.0,5.0,10.0,1.0,1.0,0.0,0.201673150062561,-4.844287872314453
BDRWALMMRYPKGF-UHFFFAOYSA-N,BDRWALMMRYPKGF,Cc1ccc(Cl)cc1NC(=O)Cn1cccc1,geom_drugs,True,batch3,-5.951048374176025,0.3381568193435669,0.3354731500148773,2.013971328735352,3.269779682159424,0.7919999957084656,1.0,1.0,0.9411764740943908,0.0,2.2827439308166504,0.0,0.0,3.457190752029419,0.0,0.0,0.2763255834579468,0.0,0.0,1.0,23.0,3.0,1.0,0.0,0.1706230044364929,-5.951048374176025
BDWKYHGCHOGWBA-UHFFFAOYSA-N,BDWKYHGCHOGWBA,O=C(Cc1c(F)cccc1Cl)Nc1ccncc1,geom_drugs,True,batch3,-6.710390567779541,0.3428841829299927,1.7676371335983276,1.8002355098724363,2.5067524909973145,0.7857778072357178,1.0,1.0,0.7777777910232544,0.0,2.262118101119995,0.0,0.0,1.795379400253296,0.5637263059616089,0.0,0.5147748589515686,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1503749340772628,-6.710390567779541
BDWQNWHYBAQWCN-UHFFFAOYSA-N,BDWQNWHYBAQWCN,O=S(=O)(c1cccc(Cl)c1Cl)N1CCCCC1,geom_drugs,True,batch3,-5.77302360534668,0.3068574666976928,0.7347322106361389,1.2323689460754397,3.048678398132324,0.8379068374633789,1.0,1.0,0.9411764740943908,0.0,2.321866512298584,0.0,0.0,1.6647670269012451,0.3901489078998565,0.0,0.9070413708686828,0.0,0.0,2.0,23.0,3.0,0.0,0.0,0.254444271326065,-5.77302360534668
BELIUNVLICTPMN-UHFFFAOYSA-N,BELIUNVLICTPMN,O=c1cc(-c2ccccc2Cl)c2c([nH]1)CCC2,geom_drugs,True,batch3,-5.06882905960083,0.3578700423240661,3.032281875610352,4.019433975219727,2.1262385845184326,0.7666810154914856,1.0,1.0,0.7058823704719543,0.0,2.243359565734864,0.0,0.0,6.108564376831055,0.1601825803518295,0.0,0.703230619430542,0.0,0.0,6.0,19.0,0.0,0.0,0.0,0.2524793744087219,-5.06882905960083
BEOQWCWHYQJLGO-UHFFFAOYSA-O,BEOQWCWHYQJLGO,CC1CC2(CCCCC2)[NH2+]c2c1ccc1ccccc21,geom_drugs,True,batch3,-5.837808609008789,0.2529985308647156,3.7062230110168457,4.155631065368652,1.260262131690979,0.9694623947143556,1.0,0.9670400023460388,0.6000000238418579,2.0,1.881956934928894,0.0,0.0297068580985069,4.867954730987549,0.2633139491081238,0.1191095039248466,1.0,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1555202454328537,-5.837808609008789
BERRRZOJDANPHE-UHFFFAOYSA-N,BERRRZOJDANPHE,Nc1cc(C(F)(F)F)ccc1N1CCCCC1,geom_drugs,True,batch3,-6.265715599060059,0.3660545647144317,1.0042566061019895,1.086241602897644,2.8682351112365723,0.7624372839927673,1.0,1.0,0.8235294222831726,0.0,2.3215129375457764,0.0,0.0106311505660414,3.6068718433380127,0.739797830581665,0.0110803646966815,0.2746753096580505,1.0,0.3540649712085724,6.0,24.0,2.0,1.0,0.0,0.1668863892555236,-6.265715599060059
BEWVMRKFOUEGRW-UHFFFAOYSA-N,BEWVMRKFOUEGRW,O=C(NCC1CCCO1)c1ccc(Cl)c(F)c1F,geom_drugs,True,batch3,-5.440253257751465,0.3355408608913421,1.7691184282302856,3.1639628410339355,2.642630100250244,0.7954981923103333,1.0,1.0,0.8333333134651184,0.0,2.3804194927215576,0.0,0.0,3.1155505180358887,0.514354407787323,0.0,0.526221513748169,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.1834351420402526,-5.440253257751465
BEZDSETXCGGGJR-UHFFFAOYSA-N,BEZDSETXCGGGJR,CC(C)(C)N=C1NC(=NC(C)(C)C)c2ccccc21,geom_drugs,True,batch3,-5.493322849273682,0.2108273208141327,4.345481395721436,4.807320594787598,1.4014184474945068,0.9503656029701232,0.8428025841712952,0.6938678622245789,0.5263158082962036,2.0,1.8836151361465447,0.0,0.015678996220231,5.218997955322266,0.0,0.0868825539946556,0.2119698226451873,0.0,0.0,1.0,12.0,2.0,1.0,0.0,0.2510280013084411,-5.493322849273682
BFECTSJQJVUEPP-UHFFFAOYSA-N,BFECTSJQJVUEPP,N#Cc1c(-c2ccc3c(c2)OCO3)csc1N,geom_drugs,True,batch3,-5.638309001922607,0.3969782590866089,0.7699131965637207,2.153822660446167,3.301821708679199,0.7177347540855408,1.0,0.9151530861854552,0.9411764740943908,0.0,2.2951695919036865,0.0,0.0,5.832166194915772,0.1858206242322921,0.0,0.7852089405059814,0.0,0.0,2.0,15.0,4.0,2.0,0.1378333270549774,0.1500294506549835,-5.638309001922607
BFHVGNXZDRUBPV-UHFFFAOYSA-N,BFHVGNXZDRUBPV,O=C1NC2(CCCCC2)NN1c1ccccc1,geom_drugs,True,batch3,-6.989823341369629,0.3533909916877746,0.1888701766729354,1.718230962753296,3.3829259872436523,0.7848601937294006,1.0,1.0,1.0,0.0,2.287663459777832,0.0,0.0217826589941978,2.9408082962036133,0.0,0.0443031787872314,0.6698578596115112,0.0,0.0,5.0,25.0,4.0,1.0,0.0,0.1679165810346603,-6.989823341369629
BFMZVAGSDKNEJI-UHFFFAOYSA-N,BFMZVAGSDKNEJI,CC1CCc2c(sc3[nH]c(=S)n(C)c(=O)c23)C1,geom_drugs,True,batch3,-6.806931495666504,0.3174864649772644,0.9270396828651428,1.3619842529296875,3.0184359550476074,0.8065662980079651,1.0,1.0,0.9411764740943908,1.0,1.9827086925506592,0.0,0.0,2.2245969772338867,0.536557674407959,0.0,0.549474835395813,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1646992117166519,-6.806931495666504
BFQJGJYTDOYXDQ-UHFFFAOYSA-N,BFQJGJYTDOYXDQ,CC1CC(C)(C)N2C(=O)C3(Nc4ccccc4S3)c3cccc1c32,geom_drugs,True,batch3,-5.438413619995117,0.2410548329353332,4.037473201751709,4.51298189163208,1.4590426683425903,1.0858207941055298,1.0,0.7676295638084412,0.5416666865348816,1.0,2.025087356567383,0.0,0.0,4.439324855804443,0.3238465189933777,0.0,0.7680492401123047,0.0,0.0,5.0,13.0,3.0,1.0,0.0,0.2364903092384338,-5.438413619995117
BFQKRFIDDKZRPI-UHFFFAOYSA-N,BFQKRFIDDKZRPI,CN1CCCN(C(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch3,-6.9695725440979,0.3260189890861511,0.259805828332901,1.499841332435608,3.236583709716797,0.833003580570221,1.0,1.0,0.9411764740943908,1.0,2.0054614543914795,0.0,0.0581510886549949,4.072585582733154,0.0,0.1406877934932708,0.3598679602146148,0.0,0.0,6.0,27.0,3.0,1.0,0.0,0.1746397912502288,-6.9695725440979
BFZZHFNBZUIYAN-UHFFFAOYSA-N,BFZZHFNBZUIYAN,Cc1cc2nc(N3C(=O)CNC3=S)sc2cc1C,geom_drugs,True,batch3,-6.334607601165772,0.3245358169078827,2.3306729793548584,2.0608572959899902,2.6429643630981445,0.8107526898384094,1.0,0.5682191252708435,0.7222222089767456,0.0,2.249314546585083,0.0,0.0,3.5413618087768555,0.3231245875358581,0.0,0.8018938302993774,0.0,0.0,3.0,9.0,4.0,1.0,0.0,0.1694729626178741,-6.334607601165772
BGOQGUHWXBGXJW-RHSMWYFYSA-O,BGOQGUHWXBGXJW,Oc1cc2c(cc1O)[C@H]1c3ccccc3C[NH2+][C@@H]1CC2,geom_drugs,True,batch3,-5.363537311553955,0.3175528645515442,4.490509033203125,3.5170328617095947,2.1263678073883057,0.8908100128173828,0.9588425755500792,0.8714034557342529,0.5,0.0,2.2007200717926025,0.0,0.1051203683018684,4.268619537353516,0.6521985530853271,0.1398531645536422,0.1094957217574119,0.0,0.0,9.0,17.0,1.0,2.0,0.0,0.1295443624258041,-5.363537311553955
BGXDUIOHIMCBER-LKTVYLICSA-N,BGXDUIOHIMCBER,Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2,geom_drugs,True,batch3,-5.49653959274292,0.3148564398288727,3.656473875045776,2.6875908374786377,1.717877745628357,0.8102939128875732,1.0,0.8701874017715454,0.6315789222717285,1.0,1.8378894329071045,0.0,0.0,4.148869037628174,0.2474998831748962,0.0,0.3470723330974579,0.0,0.0,6.0,16.0,2.0,2.0,0.0,0.1628132313489914,-5.49653959274292
BGYMOCCFNISYIR-UHFFFAOYSA-N,BGYMOCCFNISYIR,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccncc1,geom_drugs,True,batch3,-5.434186458587647,0.3569934666156769,3.1304051876068115,3.802423000335693,1.5036052465438845,0.7635268568992615,0.9863906502723694,0.8430428504943848,0.7058823704719543,0.0,2.110926628112793,0.0,0.0,4.721077919006348,0.278128832578659,0.0,0.666149377822876,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.157284989953041,-5.434186458587647
BGZODRAEVZEVJD-UHFFFAOYSA-N,BGZODRAEVZEVJD,Cc1ccc(C(=O)c2ccc(O)cc2)cc1C,geom_drugs,True,batch3,-6.860191822052002,0.3494001626968384,0.3233538269996643,1.5218439102172852,3.199458599090576,0.7773763537406921,1.0,1.0,0.8823529481887817,0.0,2.146510362625122,0.0,0.0,4.663415908813477,0.4953117370605469,0.0,1.0,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.2157213687896728,-6.860191822052002
BHGTWWPQQDXYSJ-UHFFFAOYSA-N,BHGTWWPQQDXYSJ,O=C(Nc1ccc2c(c1)OCO2)c1cccc(F)c1,geom_drugs,True,batch3,-5.519071578979492,0.336280882358551,2.856714963912964,3.8116085529327393,2.468712329864502,0.7733907103538513,0.9749765992164612,0.7198113203048706,0.6315789222717285,1.0,2.0006697177886963,0.0,0.0,4.731161594390869,0.2157941609621048,0.0,0.4141685664653778,0.0,0.0,5.0,13.0,4.0,3.0,0.0,0.143979325890541,-5.519071578979492
BHHIXHMAWNNRDI-QHHAFSJGSA-N,BHHIXHMAWNNRDI,Cc1[nH]c2ccc(Br)cc2c(=S)c1C/C=C/Cl,geom_drugs,True,batch3,-5.0392608642578125,0.2269482761621475,4.412408351898193,4.077511787414551,0.6515761017799377,0.8547383546829224,0.758636474609375,0.6971408128738403,0.529411792755127,1.0,1.8491857051849363,0.0,0.0,5.327426910400391,0.0,0.0,0.6459315419197083,0.0,0.0,5.0,11.0,1.0,1.0,0.0,0.1634470224380493,-5.0392608642578125
BHTBGORNGVAWEX-UHFFFAOYSA-N,BHTBGORNGVAWEX,Cc1cc2c(cc1C)C(c1cccc(F)c1)CC(=O)N2,geom_drugs,True,batch3,-6.055260181427002,0.2811077833175659,3.6869473457336426,3.023555994033813,2.362298488616944,0.8893763422966003,1.0,0.9970521926879884,0.550000011920929,0.0,2.1499617099761963,0.0,0.0,4.0964436531066895,0.7604184746742249,0.0,0.6620301008224487,0.0,0.0,8.0,20.0,1.0,1.0,0.0,0.1339377611875534,-6.055260181427002
BHUFGJNASUNOHC-UHFFFAOYSA-O,BHUFGJNASUNOHC,COc1ccc(C2[NH2+]CCn3cccc32)cc1,geom_drugs,True,batch3,-6.004050254821777,0.3988078236579895,2.5780346393585205,1.683730125427246,1.873380184173584,0.7902222275733948,1.0,0.9711086750030518,0.7058823704719543,1.0,1.8372437953948968,0.0,0.1540216207504272,3.351508617401123,0.7109960317611694,0.1549080461263656,0.7303225994110107,0.0,0.0,5.0,19.0,2.0,3.0,0.0,0.0848026648163795,-6.004050254821777
BIJCRLFOUUJECO-UHFFFAOYSA-N,BIJCRLFOUUJECO,CC1CC(=S)Nc2ccccc2N1Cc1ccccc1,geom_drugs,True,batch3,-4.6143574714660645,0.2434709966182708,4.8090996742248535,5.11659049987793,1.3714739084243774,0.948874533176422,0.9603739976882936,0.7238799929618835,0.5,1.0,2.092975616455078,0.0,0.0,3.651155948638916,0.503455400466919,0.0,1.0,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.2180476039648056,-4.6143574714660645
BILFILAEXVTJEX-UHFFFAOYSA-N,BILFILAEXVTJEX,Cc1ccsc1C1CC(=O)Nc2ccccc2S1,geom_drugs,True,batch3,-7.395166873931885,0.3036393225193023,1.0219417810440063,1.2085496187210083,2.9605813026428223,0.8433548212051392,1.0,1.0,0.9444444179534912,0.0,2.338259220123291,0.0,0.0,2.2341854572296143,0.3040007352828979,0.0,0.5538870692253113,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.2301487326622009,-7.395166873931885
BIRIVPOTERXIOW-UHFFFAOYSA-N,BIRIVPOTERXIOW,O=C(O)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O,geom_drugs,True,batch3,-6.099133968353272,0.4213943481445312,1.5956677198410034,1.359099507331848,2.72083067893982,0.6908100247383118,1.0,0.9674603939056396,0.8333333134651184,0.0,2.10753870010376,0.0,0.0108514307066798,3.4400382041931152,0.400827944278717,0.0110088717192411,0.7793959975242615,0.0,0.0,2.0,16.0,2.0,2.0,0.0846666693687439,0.159352496266365,-6.099133968353272
BIXAFWJBUZHFOJ-UHFFFAOYSA-N,BIXAFWJBUZHFOJ,O=S(=O)(c1cccc2ccccc12)N1CCCCC1,geom_drugs,True,batch3,-5.426535606384277,0.2836826741695404,2.8421790599823,2.1469221115112305,2.1685290336608887,0.8831254243850708,1.0,0.9751774072647096,0.6842105388641357,0.0,2.285147428512573,0.0,0.0,0.8143124580383301,0.8984158635139465,0.0,1.0,0.0,0.0,8.0,21.0,3.0,0.0,0.0,0.3667543530464172,-5.426535606384277
BIXJFIJYBLJTMK-MEBBXXQBSA-N,BIXJFIJYBLJTMK,CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21,geom_drugs,True,batch3,-5.616814613342285,0.2842545807361603,2.821543455123902,1.7944365739822388,1.72930645942688,0.8605304956436157,1.0,1.0,0.6842105388641357,1.0,1.8626708984375,0.0,0.0,4.689332962036133,0.8974015712738037,0.0,0.7299292087554932,0.0,0.0,8.0,18.0,1.0,2.0,0.0,0.3397223949432373,-5.616814613342285
BJENWWJMCKYEEP-UHFFFAOYSA-O,BJENWWJMCKYEEP,CC(C)(C)C(=O)CN1C2=NCC[NH+]2c2ccccc21,geom_drugs,True,batch3,-5.626516819000244,0.2791924774646759,4.134045124053955,3.42200779914856,1.4026504755020142,0.897749125957489,1.0,0.9014156460762024,0.5263158082962036,1.0,1.9403274059295648,0.0,0.0251198373734951,4.84442949295044,0.566962718963623,0.0493873916566371,0.2010700851678848,0.0,0.0,8.0,20.0,2.0,0.0,0.0,0.1324081718921661,-5.626516819000244
BJPNYJQKMZISDE-UHFFFAOYSA-N,BJPNYJQKMZISDE,O=C(NN1CCOCC1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch3,-5.819100379943848,0.3322224617004394,0.2183406203985214,1.565971612930298,3.2379038333892822,0.800000011920929,1.0,1.0,0.9411764740943908,0.0,2.328244209289551,0.0,0.0,1.2479254007339478,0.722542941570282,0.0,0.7432589530944824,0.0,0.0,4.0,21.0,4.0,1.0,0.0,0.1730259656906128,-5.819100379943848
BJQGTRMOFVXKGW-UHFFFAOYSA-N,BJQGTRMOFVXKGW,Cc1cc(C)c(S(=O)(=O)N2CCCC2)c(C)c1,geom_drugs,True,batch3,-5.295942783355713,0.301147848367691,0.4842862784862518,1.4053624868392944,3.3035895824432373,0.8477132320404053,1.0,1.0,1.0,0.0,2.2016913890838623,0.0,0.0,1.9536205530166624,0.2850076556205749,0.0,0.9944291710853576,0.0,0.0,10.0,26.0,3.0,0.0,0.0,0.5679959654808044,-5.295942783355713
BJQVQUQQJMYVST-UHFFFAOYSA-N,BJQVQUQQJMYVST,Cc1cnc(NC(=O)Cc2ccccc2Cl)s1,geom_drugs,True,batch3,-5.670122146606445,0.3362666964530945,0.344702661037445,1.752063870429993,3.350274562835694,0.794523298740387,1.0,1.0,0.9411764740943908,0.0,2.2094104290008545,0.0,0.0,2.76892638206482,0.0,0.0,0.7809485197067261,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.2366206049919128,-5.670122146606445
BJTUXJYJRFFZEC-UHFFFAOYSA-N,BJTUXJYJRFFZEC,COC(=O)C(O)(c1c[nH]c2ccccc12)C(F)(F)F,geom_drugs,True,batch3,-7.589880466461182,0.3462277352809906,1.4035547971725464,2.765294313430786,2.849921226501465,0.7747097015380859,1.0,1.0,0.8947368264198303,1.0,1.742077350616455,0.0,0.0105152847245335,1.1755353212356567,0.947674036026001,0.0292958002537488,1.0,0.0,0.0,4.0,18.0,4.0,3.0,0.0386666655540466,0.1605766415596008,-7.589880466461182
BJWIODCFNLUSQT-APSNUPSMSA-O,BJWIODCFNLUSQT,C[NH+](C)CC/C=C1\c2cc(F)ccc2CSc2ccccc21,geom_drugs,True,batch3,-4.708215236663818,0.2508364617824554,4.123027324676514,4.854396343231201,1.5428543090820312,1.0566308498382568,1.0,0.9929835200309752,0.5454545617103577,1.0,1.7945832014083862,0.0,0.0197611544281244,5.813488483428955,0.4817305505275726,0.1089946553111076,1.0,0.0,0.0,2.0,17.0,0.0,1.0,0.0,0.1559233665466308,-4.708215236663818
BKMOVCAIOPBLFR-UHFFFAOYSA-N,BKMOVCAIOPBLFR,Cc1ccccc1CC(=O)Nc1cccnc1,geom_drugs,True,batch3,-6.143145561218262,0.3414958715438843,1.5612139701843262,2.8374922275543213,2.580807447433472,0.7747097015380859,1.0,1.0,0.8235294222831726,1.0,2.0763325691223145,0.0,0.0,2.7705557346343994,0.6660453081130981,0.0,0.8040018081665039,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.2471883445978164,-6.143145561218262
BLCDYCQXZMXXMY-UHFFFAOYSA-N,BLCDYCQXZMXXMY,CC1=CC(C)(C)NC(=S)N1c1ccc(C)cc1C,geom_drugs,True,batch3,-3.871359586715698,0.1915990561246872,5.475029468536377,5.556229114532471,0.6819599270820618,0.9101075530052184,0.6719930768013,0.6719930768013,0.3888888955116272,0.0,2.404105424880981,0.0,0.0,6.0111613273620605,0.4693665206432342,0.0,0.9191527962684632,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.2088894248008728,-3.871359586715698
BLDCXVWPXBITNH-UHFFFAOYSA-N,BLDCXVWPXBITNH,Cc1onc(-c2c(F)cccc2Cl)c1C(N)=S,geom_drugs,True,batch3,-5.996569633483887,0.3445708453655243,0.5426104068756104,1.3462423086166382,3.1139516830444336,0.7583369016647339,1.0,1.0,1.0,2.0,2.0407752990722656,0.0,0.0,2.437278985977173,0.7795184254646301,0.0,1.0,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.5040743350982666,-5.996569633483887
BLEMUMZLWRYTAH-UHFFFAOYSA-N,BLEMUMZLWRYTAH,CC1(C)CN=C(Nc2ccccc2C(F)(F)F)S1,geom_drugs,True,batch3,-5.064507007598877,0.3291463851928711,2.9602036476135254,4.295643329620361,2.3519175052642822,0.8052759766578674,1.0,0.9986886382102966,0.7777777910232544,0.0,2.28779935836792,0.0,0.0016432609409093,5.421100616455078,0.1829751431941986,0.0112813618034124,0.7738427519798279,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1141689494252204,-5.064507007598877
BLILDGYKPCVLLV-UHFFFAOYSA-N,BLILDGYKPCVLLV,CN1CCN(Cc2ccc3ccccc3c2)CC1,geom_drugs,True,batch3,-6.803968906402588,0.3502455651760101,1.3931622505187988,2.7652456760406494,2.7683265209198,0.8685591220855713,1.0,1.0,0.7777777910232544,0.0,2.1562418937683105,0.0,0.1332831084728241,3.5167903900146484,0.4635505378246307,0.1366693526506424,1.0,0.0,0.0,6.0,25.0,1.0,1.0,0.0,0.0984686762094497,-6.803968906402588
BLXBDNJDLVZODJ-OWBHPGMISA-N,BLXBDNJDLVZODJ,N#C/C(=C1\CCCN1)c1ccc2ccccc2n1,geom_drugs,True,batch3,-3.8826112747192383,0.2622646391391754,4.904047966003418,5.830811500549316,2.692699909210205,0.788444459438324,0.6856704354286194,0.598231315612793,0.3888888955116272,0.0,2.38424038887024,0.0,0.0,3.638880014419556,0.0496480129659175,0.0,0.4724932312965393,0.0,0.0,2.0,10.0,1.0,1.0,0.0,0.146558403968811,-3.8826112747192383
BMGSNVBZEGVUNL-UHFFFAOYSA-N,BMGSNVBZEGVUNL,Cc1ccc(-c2c[n+](=O)c3c(n2[O-])CCC3)cc1,geom_drugs,True,batch3,-6.959124565124512,0.3380106091499328,2.42647933959961,3.763026237487793,2.4862616062164307,0.8001146912574768,1.0,1.0,0.8333333134651184,1.0,1.9180370569229128,0.0,0.0352710224688053,5.059406280517578,0.0484243631362915,0.1674285382032394,0.059956818819046,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.1266746670007705,-6.959124565124512
BMPDWHIDQYTSHX-CQSZACIVSA-N,BMPDWHIDQYTSHX,NC(=O)N1c2ccccc2C[C@@H](O)c2ccccc21,geom_drugs,True,batch3,-5.507255554199219,0.2531776428222656,4.593151092529297,5.223578929901123,1.5332825183868408,0.8229677677154541,0.7634539604187012,0.6460495591163635,0.4736842215061188,1.0,1.9308192729949951,0.0,0.013459307141602,5.3457560539245605,0.4468913972377777,0.0425524823367595,0.5941706299781799,1.0,0.4189640581607818,5.0,12.0,2.0,2.0,0.054666668176651,0.1511294841766357,-5.507255554199219
BMPDWHIDQYTSHX-UHFFFAOYSA-N,BMPDWHIDQYTSHX,NC(=O)N1c2ccccc2CC(O)c2ccccc21,geom_drugs,True,batch3,-5.507255554199219,0.2540088593959808,4.593151092529297,5.223578929901123,1.5332825183868408,0.8217061161994934,0.7634539604187012,0.6460495591163635,0.4736842215061188,1.0,1.9308192729949951,0.0,0.013459307141602,5.3457560539245605,0.4468913972377777,0.0425524823367595,0.5941706299781799,1.0,0.4189640581607818,5.0,12.0,2.0,2.0,0.054666668176651,0.1511294841766357,-5.507255554199219
BMQGWQJMFCYXPU-UHFFFAOYSA-O,BMQGWQJMFCYXPU,Clc1ccc2c(c1)C(OC1C[NH+]3CCC1CC3)c1ccccc1CS2,geom_drugs,True,batch3,-4.63723087310791,0.2816939651966095,4.17084550857544,4.521705627441406,1.3669843673706057,1.188387155532837,1.0,1.0,0.4399999976158142,0.0,2.2645983695983887,0.0,0.0702284052968025,3.814364910125733,0.0,0.15435591340065,0.397586852312088,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.1354339569807052,-4.63723087310791
BNHBFAPJZHNXTE-UHFFFAOYSA-N,BNHBFAPJZHNXTE,CCOc1ccc(-c2cnc3n2CCC3)cc1,geom_drugs,True,batch3,-6.088955879211426,0.3553685247898102,1.9221912622451784,3.3517086505889893,2.496926784515381,0.7825089693069458,1.0,1.0,0.8823529481887817,0.0,2.3628499507904053,0.0,0.0221464782953262,6.144914150238037,0.3793298602104187,0.1936027407646179,0.4292581677436828,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.1283528208732605,-6.088955879211426
BNIWQVPBXFBCPI-UHFFFAOYSA-N,BNIWQVPBXFBCPI,S=C(Nc1ccccc1)N1CCCCCCC1,geom_drugs,True,batch3,-5.855472087860107,0.2901717722415924,2.368399143218994,3.857485055923462,2.266996145248413,0.8687598705291748,1.0,1.0,0.7647058963775635,0.0,2.310858726501465,0.0,0.0,3.58030366897583,0.3396898210048675,0.0,0.8468673825263977,0.0,0.0,13.0,24.0,2.0,2.0,0.0,0.2996807098388672,-5.855472087860107
BNJFULOIYKCZBI-UHFFFAOYSA-N,BNJFULOIYKCZBI,Cc1cccc(C)c1NC(=S)N1CCOCC1,geom_drugs,True,batch3,-4.29784107208252,0.2599025666713714,4.36307954788208,3.149261474609375,0.6932848691940308,0.8449605703353882,0.8687592148780823,0.5763565301895142,0.529411792755127,1.0,1.9802912473678589,0.0,0.0,2.720217227935791,0.7130463123321533,0.0,0.372486263513565,1.0,0.9999767541885376,11.0,13.0,3.0,3.0,0.0,0.1657449156045913,-4.29784107208252
BNKQZGSNBIHNBJ-UHFFFAOYSA-N,BNKQZGSNBIHNBJ,CC1=CC(C)(C)NC(=S)N1c1ccc(C)cc1,geom_drugs,True,batch3,-3.912156343460083,0.2307253330945968,5.109925746917725,5.387111186981201,1.0853272676467896,0.8502078652381897,0.7238799929618835,0.7238799929618835,0.4117647111415863,0.0,2.298813343048096,0.0,0.0,6.222792148590088,0.3462793827056885,0.0,0.8200123310089111,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.125317096710205,-3.912156343460083
BNLNGOMLZZVRRW-UHFFFAOYSA-N,BNLNGOMLZZVRRW,CC1(C)Nc2ccccc2C(=O)N1c1ccccc1,geom_drugs,True,batch3,-7.369512557983398,0.2977511882781982,0.8806356191635132,1.0231704711914062,2.784462213516236,0.8538781404495239,1.0,1.0,1.0,0.0,2.1045939922332764,0.0,0.0,1.2735416889190674,0.7375766634941101,0.0,1.0,0.0,0.0,10.0,27.0,3.0,1.0,0.0,0.2480172216892242,-7.369512557983398
BNTLTMLDYJYRTH-UHFFFAOYSA-N,BNTLTMLDYJYRTH,CC1Cc2ccccc2C(CCc2ccccc2)=N1,geom_drugs,True,batch3,-6.271529197692871,0.276845246553421,1.4704439640045166,1.124458909034729,2.609196424484253,0.900616466999054,1.0,1.0,0.9473684430122375,0.0,2.2735490798950195,0.0,0.0,1.5477917194366455,0.8956698775291443,0.0,0.1970091015100479,1.0,0.6428717970848083,15.0,32.0,1.0,1.0,0.0,0.1998640745878219,-6.271529197692871
BNTNSFQIHYJJSY-UHFFFAOYSA-N,BNTNSFQIHYJJSY,CC12CN3CC(C)(CN(C1)C3c1cccnc1)C2=O,geom_drugs,True,batch3,-6.116586208343506,0.290349006652832,3.604665994644165,4.26915454864502,1.6973894834518433,0.8673261404037476,1.0,0.8454599976539612,0.6315789222717285,1.0,1.8417795896530151,0.0,0.0210782382637262,5.230425357818604,0.0,0.1181606724858284,0.7953237295150757,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1449157893657684,-6.116586208343506
BNYDCBFYXHWIOH-UHFFFAOYSA-N,BNYDCBFYXHWIOH,FC(F)(F)c1ccc2c(c1)n(Cc1ccccc1)c1[n+]2CCCCC1,geom_drugs,True,batch3,-5.083805561065674,0.2509462535381317,4.855190277099609,4.561557769775391,0.2944788038730621,1.0933619737625122,1.0,0.94516521692276,0.4399999976158142,0.0,2.305237531661988,0.0,0.0001134504709625,7.479699611663818,0.3720200359821319,0.0110515225678682,0.7645813226699829,0.0,0.0,2.0,18.0,1.0,0.0,0.0,0.1731890887022018,-5.083805561065674
BNYMXHNGRALRBV-UHFFFAOYSA-N,BNYMXHNGRALRBV,Cc1csc(NC(=S)Nc2cccc(Cl)c2)n1,geom_drugs,True,batch3,-5.029822826385498,0.309284508228302,2.762450933456421,3.7744781970977774,2.3348355293273926,0.8124731183052063,0.9837801456451416,0.5722878575325012,0.6470588445663452,1.0,2.0799245834350586,0.0,0.0,1.0834572315216064,0.821006178855896,0.0,1.0,0.0,0.0,5.0,11.0,3.0,2.0,0.0,0.1389823853969574,-5.029822826385498
BOEIMGXBJBIBFB-UHFFFAOYSA-O,BOEIMGXBJBIBFB,CC1CCCC[NH+]1c1ncnc2ccccc12,geom_drugs,True,batch3,-4.9819416999816895,0.3442590832710266,3.132786512374878,2.379363536834717,1.844991683959961,0.7990537881851196,1.0,0.9751774072647096,0.6470588445663452,0.0,2.38869571685791,0.0,0.0252084042876958,5.950891494750977,0.5537641644477844,0.167172834277153,0.1194253042340278,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1567296087741851,-4.9819416999816895
BOKDCCUPYIXRRA-UHFFFAOYSA-N,BOKDCCUPYIXRRA,O=C1c2cccnc2C(O)N1Cc1ccccc1,geom_drugs,True,batch3,-6.89143705368042,0.3547857701778412,0.5177503228187561,1.5801783800125122,3.331428050994873,0.7705519795417786,1.0,1.0,1.0,0.0,2.316282033920288,0.0,0.0,1.6066197156906128,0.4834812581539154,0.0,0.8155556917190552,0.0,0.0,5.0,21.0,4.0,2.0,0.0,0.143410176038742,-6.89143705368042
BPLUNJBDYDXNJJ-UHFFFAOYSA-N,BPLUNJBDYDXNJJ,Cc1cccc(NC(=S)N2CCCCCC2)c1C,geom_drugs,True,batch3,-5.8509039878845215,0.2584425806999206,2.636660099029541,3.837400436401367,2.671603918075561,0.927512526512146,1.0,1.0,0.7222222089767456,1.0,2.00059461593628,0.0,0.0,3.1859066486358643,0.0,0.0,0.3723523914813995,0.0,0.0,8.0,24.0,2.0,2.0,0.0,0.2270824909210205,-5.8509039878845215
BPPGPYJBCVXILI-UHFFFAOYSA-N,BPPGPYJBCVXILI,Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1,geom_drugs,True,batch3,-6.723040580749512,0.2962038516998291,3.254958391189575,2.4650368690490723,2.304809093475342,0.80060213804245,0.9166844487190248,0.8292453289031982,0.6470588445663452,2.0,1.6791613101959229,0.0,0.0116663677617907,6.414881706237793,0.5628243088722229,0.1545590609312057,0.8699992299079895,0.0,0.0,4.0,13.0,1.0,2.0,0.0,0.1328179389238357,-6.723040580749512
BPYZYGMZONKYEK-UHFFFAOYSA-N,BPYZYGMZONKYEK,O=C1CC(c2cc(Br)ccc2F)c2cc3c(cc2N1)CCC3,geom_drugs,True,batch3,-6.042915344238281,0.2479616850614547,3.672764301300049,4.599446296691895,1.8073351383209229,0.9808745384216307,1.0,1.0,0.6363636255264282,1.0,1.9776431322097776,0.0,0.0,5.093580722808838,0.4200611710548401,0.0,0.8167824149131775,0.0,0.0,8.0,21.0,1.0,1.0,0.0,0.1992840468883514,-6.042915344238281
BQFBUBHGZRINAO-UHFFFAOYSA-N,BQFBUBHGZRINAO,N#CC1=C(N)c2ccccc2CC12CCCCC2,geom_drugs,True,batch3,-7.401533126831055,0.2920407950878143,2.610650539398194,3.8699872493743896,2.6723132133483887,0.846136212348938,1.0,1.0,0.7777777910232544,1.0,1.6316348314285278,0.0,0.0,5.447978496551514,0.3415164053440094,0.0,0.3831878900527954,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.2290316671133041,-7.401533126831055
BQGRBEPQQKAXQK-UHFFFAOYSA-N,BQGRBEPQQKAXQK,Fc1c(F)c(F)c(NC2=NCCCCC2)c(F)c1F,geom_drugs,True,batch3,-6.321199893951416,0.3475403189659118,0.7022833824157715,1.399151086807251,3.336505651473999,0.7797562479972839,1.0,1.0,1.0,0.0,2.2830357551574707,0.0,0.0,3.842941999435425,0.0,0.0,0.6178267002105713,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1508395224809646,-6.321199893951416
BQGWZUJISIWKHU-UHFFFAOYSA-N,BQGWZUJISIWKHU,CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCC2)C1,geom_drugs,True,batch3,-5.1829514503479,0.2556004822254181,3.793719530105591,4.366122245788574,1.8033164739608765,1.001118302345276,1.0,1.0,0.5789473652839661,0.0,2.2839088439941406,0.0,0.0,4.53824520111084,0.0,0.0,0.7354084253311157,0.0,0.0,6.0,22.0,1.0,1.0,0.0,0.1307363808155059,-5.1829514503479
BQIHDKLGZLXUQD-UHFFFAOYSA-N,BQIHDKLGZLXUQD,O=C(NC1CCCCC1)N1CCCc2ccccc21,geom_drugs,True,batch3,-5.172102928161621,0.2908807396888733,2.9027650356292725,3.714332818984986,1.813083529472351,0.914322555065155,1.0,1.0,0.6842105388641357,0.0,2.213367462158203,0.0,0.0413794592022895,3.441152572631836,0.424139142036438,0.0419854559004306,0.6278615593910217,0.0,0.0,3.0,24.0,3.0,1.0,0.0,0.1257092505693435,-5.172102928161621
BQNQYENOVLTSOI-UHFFFAOYSA-N,BQNQYENOVLTSOI,O=C(Cc1ccsc1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch3,-6.240222454071045,0.3279972076416015,0.4831565618515014,1.7563945055007937,3.3893749713897705,0.8058494329452515,1.0,1.0,0.8823529481887817,0.0,2.317639112472534,0.0,0.0,1.5313009023666382,0.5866878032684326,0.0,1.0,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1752165555953979,-6.240222454071045
BQVXYHYXISZSEZ-UHFFFAOYSA-N,BQVXYHYXISZSEZ,O=C(Nc1ccccc1)Nc1cccc(Cl)c1,geom_drugs,True,batch3,-5.943115234375,0.3185734152793884,3.5487148761749268,3.876221179962158,1.1375997066497805,0.7658208012580872,0.85101318359375,0.7076653242111206,0.5882353186607361,2.0,1.797670602798462,0.0,0.0383606143295764,3.9662926197052,0.4412260353565216,0.0444263368844985,0.2747232913970947,0.0,0.0,6.0,12.0,2.0,2.0,0.0,0.2540580034255981,-5.943115234375
BRFYSJVPCGBOFG-UHFFFAOYSA-N,BRFYSJVPCGBOFG,CN1CCN(NC(=O)c2cccc(F)c2)CC1,geom_drugs,True,batch3,-5.358052730560303,0.3518272936344147,0.4678067564964294,1.5959391593933103,3.349750280380249,0.7847741842269897,1.0,1.0,0.8823529481887817,0.0,2.4486958980560303,0.0,0.0181607361882925,5.499348640441895,0.0,0.1362048387527465,0.4765696823596954,0.0,0.0,1.0,21.0,4.0,0.0,0.0,0.1413018405437469,-5.358052730560303
BRTLDJQVTMWUHY-UHFFFAOYSA-N,BRTLDJQVTMWUHY,CCC(=O)OC1CSc2nc3ccccc3n2C1,geom_drugs,True,batch3,-4.829881191253662,0.36054527759552,3.96627426147461,3.204525947570801,2.305502414703369,0.8168601989746094,1.0,0.7757669687271118,0.6111111044883728,0.0,2.256267786026001,0.0,0.0893603265285492,3.352994680404663,0.6311336159706116,0.0898847803473472,0.5017364025115967,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.1392799168825149,-4.829881191253662
BRYVNBXPOBJSOP-UHFFFAOYSA-N,BRYVNBXPOBJSOP,O=C(Nc1ccccc1F)c1cc(Cl)sc1Cl,geom_drugs,True,batch3,-6.172401905059815,0.3630461394786834,0.3162268400192261,1.5752557516098022,3.237485885620117,0.7602294087409973,1.0,1.0,0.9411764740943908,0.0,2.346217155456543,0.0,0.0,1.624239802360535,0.4327691197395324,0.0,0.7525474429130554,0.0,0.0,1.0,16.0,2.0,1.0,0.0,0.2149048447608947,-6.172401905059815
BSAOFABJBGIAGV-UHFFFAOYSA-N,BSAOFABJBGIAGV,O=C(Nc1ccccc1O)c1nc(Cl)ccc1Cl,geom_drugs,True,batch3,-6.422154903411865,0.3347598016262054,0.4641279578208923,1.5983916521072388,3.323261260986328,0.7833405137062073,1.0,1.0,0.9444444179534912,1.0,1.8979334831237795,0.0,0.0,3.3940200805664062,0.5898252129554749,0.0,0.1439688205718994,0.0,0.0,3.0,17.0,4.0,2.0,0.0370000004768371,0.2458470463752746,-6.422154903411865
BSKLPSKRWDVCRT-UHFFFAOYSA-N,BSKLPSKRWDVCRT,Cc1cc(N2CCCCCC2)nc2ccc(F)cc12,geom_drugs,True,batch3,-6.028147220611572,0.3410691320896148,3.51678466796875,2.817281007766724,2.0783445835113525,0.8818064332008362,1.0,1.0,0.5789473652839661,0.0,2.330965995788574,0.0,0.1262757331132888,3.3111836910247803,0.4963679313659668,0.1266665905714035,0.277504950761795,0.0,0.0,7.0,22.0,2.0,0.0,0.0,0.1131689995527267,-6.028147220611572
BSTMKBHGUSVLCI-UHFFFAOYSA-N,BSTMKBHGUSVLCI,COc1ccc(Nc2cccccc2=O)cc1,geom_drugs,True,batch3,-6.0215253829956055,0.3651720881462097,2.1226956844329834,1.7815128564834597,2.547154426574707,0.7575914263725281,1.0,1.0,0.7647058963775635,0.0,2.342613697052002,0.0,0.0,1.911638855934143,0.2983174324035644,0.0,0.7868711948394775,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1297446936368942,-6.0215253829956055
BSUUVPWYXYJVNG-UHFFFAOYSA-N,BSUUVPWYXYJVNG,CCCN1CNC(=S)N(c2ccccc2C)C1,geom_drugs,True,batch3,-4.9875006675720215,0.2868148386478424,3.7684645652771,4.484185218811035,1.567562222480774,0.8556272387504578,1.0,0.8754721879959106,0.6470588445663452,1.0,1.96220862865448,0.0,0.0,4.993811130523682,0.2117585837841034,0.0,0.8223809003829956,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.1245940998196601,-4.9875006675720215
BTFREYNHBKXMCJ-UHFFFAOYSA-N,BTFREYNHBKXMCJ,Oc1cccc(NC(=S)Nc2ccccc2)c1,geom_drugs,True,batch3,-5.580334186553955,0.3396474123001098,0.5573690533638,2.1564595699310303,3.085542917251587,0.7770609259605408,1.0,0.9889147877693176,0.8823529481887817,1.0,1.7328025102615356,0.0,0.0,6.217631816864014,0.0928160175681114,0.0,0.7905018925666809,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.2279900312423706,-5.580334186553955
BTLISNIYEBOKIK-UHFFFAOYSA-N,BTLISNIYEBOKIK,Cc1nc2n[nH]c(N)c2c2c1COC(C)(C)C2,geom_drugs,True,batch3,-5.069399356842041,0.3286341726779938,4.423715114593506,5.029336929321289,1.7169718742370603,0.7692903280258179,0.9313808679580688,0.8754721879959106,0.529411792755127,1.0,1.8120157718658447,0.0,0.0,9.121009826660156,0.0668533071875572,0.0,0.2749836146831512,0.0,0.0,4.0,19.0,1.0,2.0,0.0560666657984256,0.148682564496994,-5.069399356842041
BTMBDRIKPNQIGA-UHFFFAOYSA-O,BTMBDRIKPNQIGA,C[NH+]1Cc2cccc3c2C(Cc2ccccc2S3)C1,geom_drugs,True,batch3,-5.204914569854736,0.2559423148632049,4.372010707855225,3.998028755187988,0.7370457649230957,0.896716833114624,0.9070757627487184,0.8195165395736694,0.5263158082962036,0.0,2.263177394866944,0.0,0.0020042592659592,7.355435848236084,0.3472394645214081,0.1502328068017959,0.5267789363861084,0.0,0.0,3.0,15.0,0.0,0.0,0.0,0.2477909177541732,-5.204914569854736
BTMYAJSDKGOWPM-UHFFFAOYSA-N,BTMYAJSDKGOWPM,Fc1ccccc1NC(=S)Nc1cccnc1,geom_drugs,True,batch3,-5.217949867248535,0.3358763754367828,3.447979211807251,4.481895446777344,1.8824557065963743,0.7413333058357239,0.870277464389801,0.5463443398475647,0.5882353186607361,1.0,1.9380954504013064,0.0,0.0,4.492136955261231,0.1507739424705505,0.0,0.8171918988227844,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.2923520803451538,-5.217949867248535
BTQREOYPEDPNBE-UHFFFAOYSA-N,BTQREOYPEDPNBE,Cc1ccc(NC(=S)N2CCOCC2)c(C)c1,geom_drugs,True,batch3,-6.1504621505737305,0.3026963174343109,0.83738112449646,2.530572414398194,2.8420774936676025,0.8449892401695251,1.0,1.0,0.9411764740943908,0.0,2.353029489517212,0.0,0.0,3.246822118759156,0.0,0.0,0.8476428985595703,0.0,0.0,9.0,25.0,3.0,1.0,0.0,0.2046027481555938,-6.1504621505737305
BUIQDNVOPZRDAT-UHFFFAOYSA-N,BUIQDNVOPZRDAT,Cc1cccc(C)c1NC(=O)Cc1cccs1,geom_drugs,True,batch3,-5.779326438903809,0.3107029497623443,2.0383007526397705,3.435025691986084,2.272916316986084,0.8163154125213623,1.0,0.94516521692276,0.7647058963775635,1.0,2.06998872756958,0.0,0.0,3.5002636909484863,0.3514108657836914,0.0,0.765110433101654,0.0,0.0,8.0,18.0,2.0,1.0,0.0,0.1875754594802856,-5.779326438903809
BUIRTXSLMZIEIN-UHFFFAOYSA-N,BUIRTXSLMZIEIN,CCC1=NC(c2ccccc2Cl)N(O)C1(C)C,geom_drugs,True,batch3,-7.595065116882324,0.3840930461883545,2.06042218208313,1.711959719657898,2.8237051963806152,0.8408028483390808,1.0,1.0,0.8823529481887817,0.0,2.2403955459594727,0.0,0.1754678934812545,3.46159029006958,0.355754405260086,0.1784955114126205,0.5042994618415833,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.175087422132492,-7.595065116882324
BUWKQHJLKKRBPG-UHFFFAOYSA-N,BUWKQHJLKKRBPG,CCn1cc(C2CC(=O)NC2=O)c2ccccc21,geom_drugs,True,batch3,-5.412632942199707,0.3162636458873749,3.331371784210205,4.072859287261963,1.6995452642440796,0.7901362180709839,0.9068017601966858,0.6460495591163635,0.6111111044883728,0.0,2.399965047836304,0.0,0.0,2.562350988388061,0.0,0.0,0.752728283405304,0.0,0.0,4.0,12.0,4.0,1.0,0.0,0.143827274441719,-5.412632942199707
BUWUYWKZDZYLSD-UHFFFAOYSA-N,BUWUYWKZDZYLSD,O=C(Nc1cccc(Cl)c1Cl)c1ccncc1,geom_drugs,True,batch3,-5.648676872253418,0.3614778816699981,0.9167237877845764,2.453901052474976,3.1682112216949463,0.7621791958808899,1.0,1.0,0.8235294222831726,0.0,2.1785409450531006,0.0,0.0,3.43237853050232,0.0,0.0,0.4146535098552704,0.0,0.0,1.0,16.0,2.0,1.0,0.0,0.1635793149471283,-5.648676872253418
BVDLXHAVILXVAF-UHFFFAOYSA-N,BVDLXHAVILXVAF,c1ccc2c(c1)ncn2CCC1CCCCC1,geom_drugs,True,batch3,-4.840740203857422,0.316278338432312,2.609571933746338,3.037499189376831,1.6231436729431152,0.8297634124755859,1.0,1.0,0.7647058963775635,1.0,1.866227626800537,0.0,0.0319988094270229,5.313090324401856,0.0,0.1954165548086166,0.8944539427757263,0.0,0.0,8.0,27.0,2.0,0.0,0.0,0.1551275551319122,-4.840740203857422
BVENZEAGNIYZSY-UHFFFAOYSA-N,BVENZEAGNIYZSY,CC(C)(C)OC(=O)N1CCNc2ccccc2C1,geom_drugs,True,batch3,-5.472954273223877,0.3027416467666626,3.2513537406921387,2.8610286712646484,2.441629648208618,0.8672401309013367,1.0,0.927359104156494,0.6666666865348816,0.0,2.297643661499023,0.0,0.0263023544102907,1.7324624061584473,0.5765655636787415,0.0450636148452758,0.5383479595184326,0.0,0.0,9.0,20.0,4.0,3.0,0.0,0.1369024366140365,-5.472954273223877
BVGWSFBOTNFVMR-UHFFFAOYSA-N,BVGWSFBOTNFVMR,CN(N)c1nc2ccccc2nc1C(F)(F)F,geom_drugs,True,batch3,-6.098906517028809,0.3758741617202759,2.9938981533050537,3.964165449142456,2.023540496826172,0.6921003460884094,0.8783547878265381,0.6938678622245789,0.6470588445663452,1.0,1.826009511947632,0.0,0.001433961209841,5.621760368347168,0.246641531586647,0.0124263446778059,0.6580520868301392,0.0,0.0,2.0,12.0,3.0,0.0,0.0,0.1537388116121292,-6.098906517028809
BVRISEIGABVOQV-UHFFFAOYSA-N,BVRISEIGABVOQV,CC(=O)Nc1ccc2c(c1)C(C)(C)C(C)N2C,geom_drugs,True,batch3,-6.676054000854492,0.3067885339260101,2.3910226821899414,1.7547430992126465,1.90988028049469,0.8380215167999268,1.0,1.0,0.7647058963775635,0.0,2.213284492492676,0.0,0.0,5.398311614990234,0.7139427661895752,0.0,0.3825400769710541,0.0,0.0,11.0,28.0,1.0,2.0,0.0,0.1163754761219024,-6.676054000854492
BWCDXFKHHAJBLH-UHFFFAOYSA-N,BWCDXFKHHAJBLH,CC(C)Sc1nc(-c2ccccc2)cc(=O)[nH]1,geom_drugs,True,batch3,-4.847599983215332,0.2984172999858856,3.751614570617676,4.568739414215088,2.1580810546875,0.8007455468177795,0.9069556593894958,0.8195165395736694,0.5882353186607361,1.0,1.9099518060684204,0.0,0.0,4.675993919372559,0.4912507236003876,0.0,0.6917597651481628,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.0882599875330925,-4.847599983215332
BWDLOJUUEPLLNS-UHFFFAOYSA-N,BWDLOJUUEPLLNS,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1,geom_drugs,True,batch3,-5.001159191131592,0.3179064393043518,3.3245508670806885,2.95370888710022,0.853801965713501,0.8204731345176697,1.0,0.8714034557342529,0.6470588445663452,0.0,2.1725308895111084,0.0,0.0,3.685264825820923,0.4142757952213287,0.0,0.7195701599121094,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.1961946189403534,-5.001159191131592
BWUREMXPFYRLHH-UHFFFAOYSA-N,BWUREMXPFYRLHH,Cc1ccc(CN=C2Nc3ccccc3CS2)cc1,geom_drugs,True,batch3,-5.397933006286621,0.2812226712703705,0.5956398248672485,2.179933786392212,3.228564500808716,0.8890895843505859,1.0,1.0,0.7894737124443054,0.0,2.3147449493408203,0.0,0.0,3.682537794113159,0.4492627382278442,0.0,1.0,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.0686970651149749,-5.397933006286621
BXAAUOBCGBLGIW-UHFFFAOYSA-N,BXAAUOBCGBLGIW,O=C(NCCc1ccc(F)cc1)c1cccs1,geom_drugs,True,batch3,-5.408504962921143,0.3498948216438293,2.4597887992858887,3.771406888961792,2.0745670795440674,0.7767454981803894,1.0,0.8454599976539612,0.7058823704719543,0.0,2.4651808738708496,0.0,0.0,2.6328558921813965,0.0,0.0,0.6209568977355957,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1648735553026199,-5.408504962921143
BXIPTFOWLQHBIH-UHFFFAOYSA-N,BXIPTFOWLQHBIH,O=C1NC(c2ccccc2O)Nc2ccccc21,geom_drugs,True,batch3,-7.191298007965088,0.3528384268283844,1.4277756214141846,2.811981678009033,2.6488237380981445,0.76048743724823,1.0,1.0,0.8888888955116272,1.0,1.775619387626648,0.0,0.0,4.225077152252197,0.4554137289524078,0.0,1.0,0.0,0.0,5.0,18.0,4.0,3.0,0.0226666666567325,0.1549818217754364,-7.191298007965088
BXLBYHFJYJBZRL-UHFFFAOYSA-N,BXLBYHFJYJBZRL,O=C1N=C(N2CCCC2)CN1c1ccccc1,geom_drugs,True,batch3,-7.318140029907227,0.3814725279808044,1.104863524436951,1.4015519618988037,2.82248592376709,0.7651039361953735,1.0,0.9929835200309752,0.8823529481887817,0.0,2.3429484367370605,0.0,0.0496463812887668,2.9705498218536377,0.0248903837054967,0.1006082817912101,0.5412321090698242,0.0,0.0,4.0,18.0,4.0,0.0,0.0,0.1490300148725509,-7.318140029907227
BXNQCLJYOVTQDD-UHFFFAOYSA-N,BXNQCLJYOVTQDD,O=C1Nc2ccccc2C12OC1CCCCC1O2,geom_drugs,True,batch3,-5.494197368621826,0.3066935837268829,3.9959523677825928,4.167674064636231,0.9803315997123718,0.7850896120071411,0.8931244015693665,0.6938678622245789,0.6111111044883728,1.0,1.9375697374343872,0.0,0.0,5.124876976013184,0.2204073667526245,0.0,0.8145105242729187,0.0,0.0,3.0,11.0,3.0,2.0,0.0,0.2293261885643005,-5.494197368621826
BXSVOWIFQVJUKH-UHFFFAOYSA-N,BXSVOWIFQVJUKH,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCCC1,geom_drugs,True,batch3,-6.218705177307129,0.3075668811798095,0.5548311471939087,1.891606688499451,3.317933320999145,0.8367311954498291,1.0,1.0,0.9411764740943908,0.0,2.3338277339935303,0.0,0.0,1.2477484941482544,0.6980098485946655,0.0,1.0,0.0,0.0,6.0,24.0,3.0,0.0,0.0,0.1608144640922546,-6.218705177307129
BYDDDLOHMINCJR-UHFFFAOYSA-N,BYDDDLOHMINCJR,COc1ccc(C)cc1NC1=NC(C)(C)CS1,geom_drugs,True,batch3,-4.901126384735107,0.358758270740509,3.0244786739349365,4.251689434051514,2.2372522354125977,0.8430681228637695,1.0,0.8235852122306824,0.7058823704719543,0.0,2.350426435470581,0.0,0.1221165359020233,3.434409618377685,0.3894558548927307,0.1238056197762489,1.0,0.0,0.0,8.0,17.0,3.0,1.0,0.0,0.1292695552110672,-4.901126384735107
BYGZAZCPGUDAQG-UHFFFAOYSA-N,BYGZAZCPGUDAQG,CN1CCN(c2cc(C(F)(F)F)nc3ccc(F)cc23)CC1,geom_drugs,True,batch3,-4.540374755859375,0.2793178558349609,4.240034580230713,4.443526744842529,1.2103352546691897,0.9276559352874756,1.0,1.0,0.5,0.0,2.3779072761535645,0.0,0.0242527071386575,4.252298831939697,0.288092166185379,0.0639760419726371,1.0,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.1372293829917907,-4.540374755859375
BYHCBLSQLHOONI-UHFFFAOYSA-N,BYHCBLSQLHOONI,O=C1CC(=Nc2ccccc2)NN1c1ccccc1,geom_drugs,True,batch3,-6.62653923034668,0.3078110814094543,1.4318894147872925,1.369054913520813,2.526033639907837,0.8206164836883545,1.0,0.9929835200309752,0.7894737124443054,1.0,2.012327194213867,0.0,0.0,2.57914662361145,0.0,0.0,0.6075255274772644,0.0,0.0,6.0,18.0,4.0,1.0,0.0,0.1460229009389877,-6.62653923034668
BYJBLAUYQYGYKP-IUODEOHRSA-N,BYJBLAUYQYGYKP,Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC#N)C1(C)C,geom_drugs,True,batch3,-5.282859325408936,0.2437915802001953,4.2444329261779785,3.419391393661499,1.1080188751220703,0.8619354963302612,0.8810122013092041,0.7935730814933777,0.5555555820465088,2.0,1.68143630027771,0.0,0.0,4.130339622497559,0.4482556581497192,0.0,1.0,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.2374127358198166,-5.282859325408936
BYOIFFCSFPZWTC-XFFZJAGNSA-N,BYOIFFCSFPZWTC,CC1(C)Oc2nc3ccccc3n2/C1=C\C#N,geom_drugs,True,batch3,-4.690897464752197,0.3316224813461303,4.413907051086426,4.397058486938477,0.8870088458061218,0.7279139757156372,0.7690408825874329,0.6201061010360718,0.529411792755127,1.0,1.6195542812347412,0.0,0.0229519642889499,5.059507846832275,0.2852538526058197,0.1089613437652587,1.0,0.0,0.0,2.0,11.0,2.0,1.0,0.0,0.2545657157897949,-4.690897464752197
BYQWRZGQEZAOPQ-UHFFFAOYSA-N,BYQWRZGQEZAOPQ,COc1ccc2c(c1O)C(=O)c1ccccc1C2=O,geom_drugs,True,batch3,-7.159443378448486,0.3448768854141235,1.406803011894226,2.942729949951172,2.388537883758545,0.7704373002052307,1.0,1.0,0.8947368264198303,1.0,1.4890177249908447,0.0,0.0,3.8643178939819336,0.5642507672309875,0.0,1.0,0.0,0.0,8.0,20.0,3.0,2.0,0.0450000017881393,0.2625674605369568,-7.159443378448486
BYYSRQHVIOZWEJ-UHFFFAOYSA-N,BYYSRQHVIOZWEJ,O=C(Nc1ccccc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch3,-5.582457065582275,0.3513470292091369,3.4575326442718506,4.105991363525391,1.98264229297638,0.7545806169509888,0.9749765992164612,0.7198113203048706,0.6666666865348816,1.0,2.0558862686157227,0.0,0.0,4.8305439949035645,0.2226953357458114,0.0,0.5394362807273865,0.0,0.0,3.0,12.0,4.0,3.0,0.0,0.1604384481906891,-5.582457065582275
BZAFAXXYPYMYSL-UHFFFAOYSA-N,BZAFAXXYPYMYSL,Fc1ccc(NC(=S)N2CCc3ccccc32)cc1,geom_drugs,True,batch3,-5.052024364471436,0.2585785388946533,3.501741647720337,4.364932537078857,2.857222080230713,0.8486021757125854,0.8717187643051147,0.6967204213142395,0.5263158082962036,1.0,1.9995096921920776,0.0,0.0,4.953927993774414,0.1174343973398208,0.0,0.9251679182052612,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.1887841969728469,-5.052024364471436
BZLJQQFQEUQGGW-UHFFFAOYSA-N,BZLJQQFQEUQGGW,O=C(Cc1ccc(Cl)cc1)Nc1ccncc1,geom_drugs,True,batch3,-5.930628776550293,0.355264276266098,1.548088788986206,1.014093041419983,2.335914850234986,0.7699497938156128,1.0,1.0,0.7647058963775635,0.0,2.1298985481262207,0.0,0.0,1.6161766052246094,0.6628320217132568,0.0,0.9397943019866944,1.0,0.9076148271560668,8.0,19.0,2.0,1.0,0.0,0.1652907878160476,-5.930628776550293
BZMGCTMVCPPGOJ-UHFFFAOYSA-N,BZMGCTMVCPPGOJ,CC1=NCCN1S(=O)(=O)c1cc(Cl)ccc1Cl,geom_drugs,True,batch3,-5.021335124969482,0.3509930074214935,0.7616478800773621,1.3335213661193848,3.1934638023376465,0.8024085760116577,1.0,1.0,0.9411764740943908,0.0,2.1324894428253174,0.0,0.0456057526171207,3.0993497371673584,0.0,0.0914428010582923,0.3927357196807861,0.0,0.0,4.0,21.0,4.0,0.0,0.0,0.1892866641283035,-5.021335124969482
BZUJIZYKQCEIES-UHFFFAOYSA-N,BZUJIZYKQCEIES,Nc1cc(=O)[nH]c(=S)n1-c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-5.383820533752441,0.2751208245754242,4.637603282928467,5.565702438354492,2.3326256275177,0.7807885408401489,0.7461751699447632,0.7461751699447632,0.5263158082962036,1.0,2.07289719581604,0.0,0.0040890844538807,1.979451298713684,0.1793801337480545,0.0118686808273196,0.6709762215614319,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.1235533952713012,-5.383820533752441
CAFQSMRAZZRYJB-UHFFFAOYSA-O,CAFQSMRAZZRYJB,CCc1ccc([NH2+]c2nc(C)cc(C)n2)cc1,geom_drugs,True,batch3,-5.537811756134033,0.3093840479850769,2.344673156738281,3.694054365158081,2.49550199508667,0.8182652592658997,1.0,0.9711086750030518,0.7058823704719543,1.0,1.9485784769058228,0.0,0.0,4.964622497558594,0.1405102163553238,0.0,0.7426824569702148,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1415362656116485,-5.537811756134033
CAISABGCGKHULF-ZJUUUORDSA-N,CAISABGCGKHULF,O=S1(=O)C[C@H]2NC(=S)N(c3ccccc3)[C@H]2C1,geom_drugs,True,batch3,-5.590871334075928,0.3257887661457062,3.53793740272522,4.410915374755859,1.725162386894226,0.7776917815208435,0.946542739868164,0.598231315612793,0.6470588445663452,1.0,1.9467098712921145,0.0,0.0,5.2286696434021,0.1803139448165893,0.0,0.7649577856063843,0.0,0.0,2.0,12.0,4.0,1.0,0.0,0.1984931677579879,-5.590871334075928
CANZUVXXBXWVHC-UHFFFAOYSA-N,CANZUVXXBXWVHC,Cc1ccc(C2NC(=S)NC3=C2C(=O)CCC3)cc1,geom_drugs,True,batch3,-7.136439800262451,0.2654403448104858,3.3847925662994385,4.55912446975708,2.4824414253234863,0.8790537714958191,1.0,0.94516521692276,0.6315789222717285,2.0,1.6243693828582764,0.0,0.0,3.937875509262085,0.5540482997894287,0.0,1.0,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.2115213125944137,-7.136439800262451
CAQBVLNLZOVRIG-UHFFFAOYSA-N,CAQBVLNLZOVRIG,O=C1CC(c2cccc(Br)c2)C2=C(CCCC2=O)N1,geom_drugs,True,batch3,-5.664366245269775,0.277445375919342,3.646996974945069,4.491534233093262,1.72539222240448,0.8745806217193604,1.0,1.0,0.6842105388641357,1.0,1.7883069515228271,0.0,0.0,4.755696296691895,0.3860633373260498,0.0,0.7554064989089966,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.2474041879177093,-5.664366245269775
CBCVTBCICWACRW-UHFFFAOYSA-N,CBCVTBCICWACRW,O=C(Cc1ncc(C(F)(F)F)cc1Cl)NC1CC1,geom_drugs,True,batch3,-5.925162315368652,0.3494933843612671,0.5265880823135376,1.4154170751571655,3.264117956161499,0.7831971049308777,1.0,1.0,0.9444444179534912,0.0,2.1594159603118896,0.0,0.0102729955688118,3.8878912925720215,0.591019868850708,0.0115630803629755,0.19999460875988,0.0,0.0,1.0,20.0,3.0,1.0,0.0,0.1666341125965118,-5.925162315368652
CBCXUXFBUQFYCO-UHFFFAOYSA-O,CBCXUXFBUQFYCO,CCN1C2=NCCC[NH+]2c2cc(C)c(C)cc21,geom_drugs,True,batch3,-5.981138706207275,0.3195517063140869,3.5247933864593506,4.491713523864746,2.030292510986328,0.8229677677154541,1.0,0.9711086750030518,0.7058823704719543,0.0,2.179377317428589,0.0,0.0073205637745559,5.389239311218262,0.2977999746799469,0.0485224425792694,0.8080564141273499,0.0,0.0,6.0,18.0,2.0,0.0,0.0,0.149172693490982,-5.981138706207275
CBFMHISIMDUBRY-UHFFFAOYSA-O,CBFMHISIMDUBRY,Fc1cccc(Cl)c1C[NH2+]Cc1ccccc1Cl,geom_drugs,True,batch3,-6.700130462646484,0.3172154128551483,1.7900298833847046,3.1603424549102783,2.601115703582764,0.8555985689163208,1.0,1.0,0.8333333134651184,0.0,2.241739273071289,0.0,0.0453007481992244,4.542294502258301,0.0,0.1421537548303604,0.7029650807380676,0.0,0.0,7.0,21.0,1.0,1.0,0.0,0.2006885111331939,-6.700130462646484
CBGLRDVMEYIPGP-UHFFFAOYSA-N,CBGLRDVMEYIPGP,O=C(Nc1cnccn1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-4.897554874420166,0.36690753698349,1.4706960916519165,2.957069635391236,2.2380995750427246,0.7575340270996094,1.0,0.9151530861854552,0.7894737124443054,0.0,2.2913615703582764,0.0,0.0037537857424467,5.233796119689941,0.4670373797416687,0.010557604022324,0.7646802067756653,0.0,0.0,3.0,15.0,4.0,1.0,0.0,0.1628081798553466,-4.897554874420166
CBHCDHNUZWWAPP-UHFFFAOYSA-O,CBHCDHNUZWWAPP,CN1CCCC(C[NH+]2c3ccccc3Sc3ccccc32)C1,geom_drugs,True,batch3,-4.589237689971924,0.2922585308551788,4.007636070251465,5.176376819610596,2.3015835285186768,1.0651469230651855,1.0,1.0,0.5,0.0,2.373992681503296,0.0,0.0902794525027275,1.945158123970032,0.4505418241024017,0.1338295489549636,0.2977641820907593,0.0,0.0,8.0,24.0,2.0,1.0,0.0,0.1384938359260559,-4.589237689971924
CBMYJHIOYJEBSB-KHOSGYARSA-N,CBMYJHIOYJEBSB,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,geom_drugs,True,batch3,-6.4046711921691895,0.2509937882423401,1.7317485809326172,1.3279409408569336,2.5989253520965576,1.0885734558105469,1.0,1.0,0.8095238208770752,0.0,2.1788949966430664,0.0,0.0,6.110675811767578,0.6454064249992371,0.0,0.4898424446582794,0.0,0.0,16.0,38.0,1.0,1.0,0.0,0.1492463648319244,-6.4046711921691895
CBPHMWQVYCPSIP-UHFFFAOYSA-N,CBPHMWQVYCPSIP,OC(CNCc1ccccc1C(F)(F)F)C(F)(F)F,geom_drugs,True,batch3,-6.628443241119385,0.3471082746982574,2.593923568725586,3.4804580211639404,1.841256618499756,0.7855483889579773,1.0,1.0,0.6842105388641357,2.0,1.8326833248138428,0.0,0.0534402653574943,3.782191514968872,0.4309680163860321,0.0581660121679306,0.1144465506076812,0.0,0.0,6.0,21.0,1.0,2.0,0.0,0.1490282565355301,-6.628443241119385
CBSRXMMJHDMLKI-UHFFFAOYSA-N,CBSRXMMJHDMLKI,O=C(O)C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12,geom_drugs,True,batch3,-3.067566394805908,0.2272347807884216,5.774463653564453,5.464001655578613,0.1048385873436927,0.8155985474586487,0.6241747736930847,0.6241747736930847,0.3333333432674408,0.0,2.367674827575684,0.0,0.0,6.550926208496094,0.5305278897285461,0.0,0.526796817779541,0.0,0.0,1.0,13.0,0.0,2.0,0.0,0.1332444101572036,-3.067566394805908
CCCHDWSUJCIJRU-UHFFFAOYSA-O,CCCHDWSUJCIJRU,Cc1nc2ccccc2n1CC[NH+]1CCOCC1,geom_drugs,True,batch3,-5.376543045043945,0.2899405062198639,2.8206005096435547,3.714735984802246,2.2197751998901367,0.8599569797515869,1.0,1.0,0.6666666865348816,1.0,1.864540696144104,0.0,0.0119808772578835,5.766531944274902,0.232950821518898,0.1243662312626838,0.692923367023468,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.1466912627220153,-5.376543045043945
CCCKWJNXOMFOLZ-XYOKQWHBSA-N,CCCKWJNXOMFOLZ,O=C1NC(=S)N/C1=C/c1cccc2ccccc12,geom_drugs,True,batch3,-5.270231246948242,0.3495574593544006,3.405680894851685,2.138741970062256,0.7991980314254761,0.7771756052970886,1.0,1.0,0.6111111044883728,0.0,2.10891342163086,0.0,0.0,4.7099785804748535,0.8581542372703552,0.0,0.6477697491645813,0.0,0.0,3.0,19.0,0.0,1.0,0.0,0.1125692874193191,-5.270231246948242
CCDVLJXVHHTZCB-UHFFFAOYSA-N,CCDVLJXVHHTZCB,Oc1ccc2c(c1)c1c3n2CCNC3CCC1,geom_drugs,True,batch3,-5.525189399719238,0.3431815803050995,4.014528751373291,4.647973537445068,1.6641424894332886,0.760430097579956,0.9109774231910706,0.7676295638084412,0.6470588445663452,0.0,2.341512441635132,0.0,0.0056725889444351,6.838579177856445,0.4481269717216491,0.1553157567977905,1.0,0.0,0.0,2.0,13.0,2.0,2.0,0.0,0.1761231273412704,-5.525189399719238
CCISMCHNMNTBLA-UHFFFAOYSA-N,CCISMCHNMNTBLA,CC(C)(C)c1ccccc1NC(=O)c1ccco1,geom_drugs,True,batch3,-4.297428607940674,0.2478157877922058,3.704503059387207,4.038156032562256,1.3968476057052612,0.8411469459533691,0.7715443968772888,0.5722878575325012,0.5,0.0,2.435751914978028,0.0,0.0,3.349637031555176,0.4390936195850372,0.0,0.7484649419784546,0.0,0.0,5.0,11.0,3.0,2.0,0.0,0.1151583567261695,-4.297428607940674
CCNFPVJFSPDTGE-UHFFFAOYSA-N,CCNFPVJFSPDTGE,Cc1cc(C)cc(C(=O)Nc2ccncc2)c1,geom_drugs,True,batch3,-5.078781127929688,0.3516314625740051,1.4093446731567385,2.8141260147094727,2.798913717269897,0.7745376229286194,1.0,0.9192217588424684,0.7647058963775635,0.0,2.236205577850342,0.0,0.0,2.570931196212769,0.0,0.0,0.7279935479164124,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.1605884879827499,-5.078781127929688
CCQQLLKTUMDRNM-UHFFFAOYSA-N,CCQQLLKTUMDRNM,CCNC(=O)COc1cccc2ccccc12,geom_drugs,True,batch3,-5.095513343811035,0.3465363979339599,0.415765106678009,1.855442762374878,3.318710327148437,0.7810465693473816,1.0,1.0,0.9411764740943908,0.0,2.108078956604004,0.0,0.0,1.3318066596984863,0.8439516425132751,0.0,1.0,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.2024801969528198,-5.095513343811035
CCZUQBAVKRBDBG-UHFFFAOYSA-O,CCZUQBAVKRBDBG,c1cncc(C[NH2+]C2CCCc3ccccc32)c1,geom_drugs,True,batch3,-5.719659328460693,0.2469158172607422,3.395496368408203,4.306963443756104,1.9254652261734009,0.8548243641853333,0.8468713164329529,0.6719930768013,0.5,2.0,1.771417260169983,0.0,0.017677491530776,5.542819976806641,0.0,0.1394408792257309,0.4214670360088348,0.0,0.0,5.0,13.0,2.0,0.0,0.0,0.2203041762113571,-5.719659328460693
CDSRKPKYKHCXSQ-CXUHLZMHSA-N,CDSRKPKYKHCXSQ,C/C(=N\O)c1ccc2c3c([nH]c2c1)CCCC3,geom_drugs,True,batch3,-6.906899452209473,0.3616461753845215,2.2685205936431885,3.731337308883667,2.335096836090088,0.7794122099876404,1.0,0.8932783007621765,0.7647058963775635,2.0,1.7069332599639893,0.0,0.0751946866512298,4.081881523132324,0.2368595600128173,0.182665467262268,0.3615277409553528,0.0,0.0,6.0,15.0,3.0,2.0,0.0,0.1233003586530685,-6.906899452209473
CDTLTXRTKJOKAW-LBPRGKRZSA-N,CDTLTXRTKJOKAW,C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC1,geom_drugs,True,batch3,-4.099837779998779,0.2869865596294403,3.283590793609619,4.389282703399658,2.436642646789551,0.880774199962616,0.98212867975235,0.7457547783851624,0.6111111044883728,0.0,2.215036153793335,0.0,0.0150323221459984,4.453376770019531,0.1937581449747085,0.0445266589522361,0.7063316702842712,0.0,0.0,5.0,14.0,3.0,0.0,0.0,0.1149838268756866,-4.099837779998779
CDYOBRYYUHQOQI-UHFFFAOYSA-N,CDYOBRYYUHQOQI,Cc1ccc(NC(=O)N2CCCCCC2)cc1,geom_drugs,True,batch3,-5.4295501708984375,0.321154773235321,0.3367559313774109,1.5789673328399658,3.3660237789154053,0.8337204456329346,1.0,1.0,0.9411764740943908,0.0,2.290956497192383,0.0,0.0261047203093767,1.7639803886413574,0.3294106721878052,0.043713379651308,0.6798075437545776,0.0,0.0,6.0,26.0,3.0,2.0,0.0,0.20082987844944,-5.4295501708984375
CEKNMTCALFEWJP-UHFFFAOYSA-N,CEKNMTCALFEWJP,O=C(NCc1ccc(F)cc1)c1ccncc1,geom_drugs,True,batch3,-5.9402852058410645,0.3842467069625854,1.3229680061340332,2.7174835205078125,3.118133306503296,0.7339354753494263,1.0,1.0,0.8235294222831726,0.0,2.3995816707611084,0.0,0.0,2.60842514038086,0.0,0.0,0.6126357316970825,0.0,0.0,2.0,19.0,3.0,1.0,0.0,0.1515507698059082,-5.9402852058410645
CEZNQEDIPGJTON-UHFFFAOYSA-N,CEZNQEDIPGJTON,CC1(C)CC2(CCO1)NCCN1C(=O)CSC12,geom_drugs,True,batch3,-6.3388495445251465,0.3026140928268432,0.8663849234580994,1.4257792234420776,3.1148581504821777,0.84513258934021,1.0,1.0,1.0,0.0,2.256376981735229,0.0,0.0,3.555517673492432,0.0,0.0,0.770377516746521,0.0,0.0,13.0,27.0,4.0,3.0,0.0,0.2891147434711456,-6.3388495445251465
CFAINTQGXBPCSB-UHFFFAOYSA-N,CFAINTQGXBPCSB,Cc1cccc(-c2nc(=S)c3c(o2)CCCC3)c1,geom_drugs,True,batch3,-5.750977516174316,0.3079379498958587,3.569052457809448,3.639242887496948,0.9867910146713256,0.8392831683158875,1.0,0.94516521692276,0.6666666865348816,1.0,1.810551762580872,0.0,0.0264540407806634,4.699254989624023,0.2208807468414306,0.0928047075867652,0.4400892257690429,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1259127259254455,-5.750977516174316
CFPKKCPREADDCE-UHFFFAOYSA-N,CFPKKCPREADDCE,COc1ccc2c(c1)C(NC(=O)C(F)(F)F)CC2=O,geom_drugs,True,batch3,-5.4094557762146,0.2903167903423309,3.703428268432617,2.933939218521118,1.4275355339050293,0.7757992744445801,0.7419995069503784,0.5986517071723938,0.5263158082962036,0.0,2.2506678104400635,0.0,0.0092862294986844,1.9355897903442385,0.0,0.0276980809867382,0.4440106153488159,0.0,0.0,3.0,11.0,2.0,1.0,0.0,0.1630383729934692,-5.4094557762146
CFRKYGGFFATMNI-UHFFFAOYSA-N,CFRKYGGFFATMNI,CC1(C)CC(=O)c2c(-c3cccs3)n[nH]c2C1,geom_drugs,True,batch3,-6.603391170501709,0.3300411403179168,2.311102867126465,1.5378388166427612,2.0254018306732178,0.7895053625106812,1.0,1.0,0.7647058963775635,1.0,1.6624764204025269,0.0,0.0,3.9473860263824463,0.494962990283966,0.0,1.0,0.0,0.0,7.0,21.0,3.0,0.0,0.0,0.2349832653999328,-6.603391170501709
CFZMSXAIXMGEAH-UHFFFAOYSA-N,CFZMSXAIXMGEAH,Cc1ccc(C2(O)CC(C)N(C)CC2C)cc1,geom_drugs,True,batch3,-6.788525581359863,0.3231329619884491,1.7231098413467407,1.5579630136489868,2.747111558914185,0.8759283423423767,1.0,1.0,0.8823529481887817,0.0,2.1805202960968018,0.0,0.0806663632392883,4.328094482421875,0.5886340141296387,0.1108824834227562,0.3419430553913116,1.0,0.5188624858856201,10.0,26.0,2.0,2.0,0.0,0.1638108640909195,-6.788525581359863
CGEPCQCFEDJZSP-UHFFFAOYSA-N,CGEPCQCFEDJZSP,O=C1C(c2ccccc2)=C(N2CC2)c2ccccc21,geom_drugs,True,batch3,-4.581190586090088,0.2615967094898224,4.802133083343506,5.197861194610596,1.2397761344909668,0.8259498476982117,0.8291252255439758,0.7676295638084412,0.5263158082962036,1.0,1.8529469966888428,0.0,0.0,5.349228858947754,0.0,0.0,0.5234296321868896,0.0,0.0,1.0,13.0,1.0,1.0,0.0,0.171143889427185,-4.581190586090088
CGFYUJHTAKYJHE-UHFFFAOYSA-N,CGFYUJHTAKYJHE,CCNC(=S)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch3,-5.318312168121338,0.2453500479459762,4.150684356689453,5.043766021728516,2.266273498535156,0.8649462461471558,0.8932783007621765,0.8932783007621765,0.5555555820465088,2.0,2.011528491973877,0.0,0.0,6.878696441650391,0.110686294734478,0.0,0.7531561255455017,0.0,0.0,4.0,16.0,0.0,0.0,0.0,0.1437562555074691,-5.318312168121338
CHJUVFADUKHSOH-PKNBQFBNSA-N,CHJUVFADUKHSOH,CC(C)/C=C1\CCc2c([nH]c3ccccc23)C1=O,geom_drugs,True,batch3,-7.138620853424072,0.3003498315811157,1.358299732208252,1.4135823249816897,2.893241167068481,0.8322007060050964,1.0,1.0,0.8333333134651184,1.0,2.0993857383728027,0.0,0.0,2.2712557315826416,0.0,0.0,0.8062596917152405,0.0,0.0,3.0,24.0,2.0,1.0,0.0,0.1624511629343032,-7.138620853424072
CHNWLKJYOVQXOG-UHFFFAOYSA-N,CHNWLKJYOVQXOG,Cc1ccc(O)c(Sc2cc(C)ccc2O)c1,geom_drugs,True,batch3,-5.4373650550842285,0.2874527871608734,4.212614059448242,3.251899719238281,0.372466892004013,0.802207887172699,0.8673479557037354,0.6979365348815918,0.529411792755127,1.0,1.8396666049957275,0.0,0.0,3.698992967605591,0.607839047908783,0.0,0.3173887729644775,0.0,0.0,7.0,14.0,1.0,2.0,0.0,0.1906160116195678,-5.4373650550842285
CHNXZKVNWQUJIB-CEGNMAFCSA-N,CHNXZKVNWQUJIB,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,geom_drugs,True,batch3,-6.068551063537598,0.2504172623157501,2.3518083095550537,1.944221258163452,2.4423727989196777,1.127025127410889,1.0,1.0,0.739130437374115,0.0,2.2889091968536377,0.0,0.0,6.003129959106445,0.7884220480918884,0.0,0.3184567391872406,0.0,0.0,16.0,35.0,1.0,0.0,0.0,0.1417567878961563,-6.068551063537598
CHQZRMQJHWTVIQ-UHFFFAOYSA-N,CHQZRMQJHWTVIQ,c1ccc(-n2cccc2)c(N2CCCCC2)c1,geom_drugs,True,batch3,-3.999004602432251,0.2882548868656158,4.411667823791504,4.673257827758789,1.1052229404449463,0.8093476891517639,0.8509399890899658,0.7279486656188965,0.4705882370471954,0.0,2.292357921600342,0.0,0.0,7.367246627807617,0.1546318680047989,0.0,0.4474237263202667,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.1234896704554557,-3.999004602432251
CHTHIDWUTAJPBR-UHFFFAOYSA-N,CHTHIDWUTAJPBR,O=C1NC(c2cccc(Cl)c2)Nc2ccccc21,geom_drugs,True,batch3,-6.456963062286377,0.2987116873264313,3.710204362869263,4.728360176086426,2.212658166885376,0.7874695062637329,0.9084870219230652,0.7336087822914124,0.5555555820465088,2.0,2.0583336353302,0.0,0.0,5.3905768394470215,0.4168643355369568,0.0,0.4168697297573089,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1376594007015228,-6.456963062286377
CHTPXXVLRYNHAN-UHFFFAOYSA-N,CHTPXXVLRYNHAN,Cc1ccccc1NC(=O)N1c2ccccc2CC1C,geom_drugs,True,batch3,-5.823511123657227,0.2815644443035126,2.2038588523864746,3.369325876235962,2.982318878173828,0.9128028750419616,1.0,1.0,0.75,0.0,2.184582233428955,0.0,0.0196177083998918,3.211100101470948,0.0,0.0392366237938404,0.7506409287452698,0.0,0.0,7.0,22.0,3.0,0.0,0.0,0.1482416987419128,-5.823511123657227
CIEXTPNCVAHLEU-LCYFTJDESA-N,CIEXTPNCVAHLEU,OC1/C(=C/c2ccccc2C(F)(F)F)N2CCC1CC2,geom_drugs,True,batch3,-5.778921604156494,0.2883315980434418,2.9567463397979736,4.255016803741455,2.298256158828736,0.8734337091445923,1.0,1.0,0.6499999761581421,0.0,2.402793884277344,0.0,0.0007989572477526,6.463060855865479,0.1615789830684662,0.0114437453448772,0.6753778457641602,1.0,0.2390410602092743,8.0,23.0,2.0,2.0,0.0,0.144806906580925,-5.778921604156494
CIHJCGSRUKDBSR-UHFFFAOYSA-N,CIHJCGSRUKDBSR,Cc1ccc(O)c(C2=Nc3ccccc3C2(C)C)c1,geom_drugs,True,batch3,-7.774631023406982,0.280794233083725,0.803394615650177,2.26036024093628,3.171071529388428,0.8674695491790771,1.0,1.0,0.9473684430122375,1.0,1.7542961835861206,0.0,0.0,4.219607830047607,0.4212421476840973,0.0,1.0,0.0,0.0,7.0,26.0,2.0,1.0,0.0,0.1727004796266555,-7.774631023406982
CISJJIPWRRRGMU-AUWJEWJLSA-N,CISJJIPWRRRGMU,O=C1/C(=C/c2cccc(F)c2)Oc2cc(O)ccc21,geom_drugs,True,batch3,-7.343197822570801,0.3461085557937622,1.13914692401886,1.7927485704421997,3.192067861557007,0.7688888907432556,1.0,1.0,0.8421052694320679,1.0,1.572785258293152,0.0,0.0,5.904526233673096,0.0853281617164611,0.0,0.538281261920929,0.0,0.0,2.0,19.0,3.0,2.0,0.0,0.2888824641704559,-7.343197822570801
CJKQUGYBWAQXHL-UHFFFAOYSA-N,CJKQUGYBWAQXHL,COc1ccc2c(c1)CCc1cnc(N)nc1-2,geom_drugs,True,batch3,-6.367597579956055,0.3698079884052276,1.796142578125,3.0742554664611816,2.571408033370972,0.7394695281982422,1.0,1.0,0.8235294222831726,1.0,1.93873393535614,0.0,0.0,5.756964683532715,0.1799344718456268,0.0,0.5839632153511047,0.0,0.0,6.0,22.0,2.0,2.0,0.0085833333432674,0.1928004622459411,-6.367597579956055
CJNOSBLATHYVBH-UHFFFAOYSA-O,CJNOSBLATHYVBH,c1ccc(CC2C[NH2+]c3ccccc3CN2)cc1,geom_drugs,True,batch3,-6.590272903442383,0.2786805331707001,2.973494291305542,3.957608699798584,1.878824710845948,0.8529319167137146,1.0,0.9970521926879884,0.6666666865348816,3.0,1.944400429725647,0.0,0.0231505744159221,5.3098649978637695,0.0,0.1408998221158981,0.2135984748601913,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1986730843782425,-6.590272903442383
CKGKBGDOTXJTGG-UHFFFAOYSA-N,CKGKBGDOTXJTGG,CC(C)(C)NC(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-5.52979040145874,0.2967320382595062,2.502326011657715,2.0770468711853027,3.075436353683472,0.8465089797973633,1.0,0.845880389213562,0.7222222089767456,1.0,1.9787006378173828,0.0,0.0108959479257464,2.9471776485443115,0.5882357954978943,0.0110714621841907,0.4826582670211792,0.0,0.0,3.0,14.0,1.0,2.0,0.0,0.2014628946781158,-5.52979040145874
CKTKQIYIBIHXME-UHFFFAOYSA-N,CKTKQIYIBIHXME,O=C(c1ccco1)C12CN3CN(CN(C3)C1)C2,geom_drugs,True,batch3,-6.363399505615234,0.4095488786697387,1.3849880695343018,1.2423605918884275,2.860036373138428,0.7417347431182861,1.0,1.0,0.8823529481887817,0.0,2.470841646194458,0.0,0.0701454654335975,3.8058652877807617,0.0,0.1537743955850601,0.3254752457141876,0.0,0.0,6.0,23.0,5.0,1.0,0.0,0.1733932942152023,-6.363399505615234
CKVDVAVFZYWKGK-UHFFFAOYSA-N,CKVDVAVFZYWKGK,CC(=O)N1CCN=C1SCc1cccc(F)c1,geom_drugs,True,batch3,-5.49956750869751,0.3419421315193176,3.0661137104034424,3.9303481578826895,1.997509241104126,0.7853476405143738,0.9714239835739136,0.8223690986633301,0.6470588445663452,0.0,2.2119662761688232,0.0,0.0130486311390995,5.413501739501953,0.2283657491207122,0.088830329477787,0.6248292326927185,0.0,0.0,7.0,16.0,1.0,0.0,0.0,0.1585388481616974,-5.49956750869751
CLGFTVMIGXZMFR-UHFFFAOYSA-N,CLGFTVMIGXZMFR,Cc1ccc(F)cc1NC(=O)c1cnccn1,geom_drugs,True,batch3,-5.514294624328613,0.398801326751709,0.3391496241092682,1.479064702987671,3.3560469150543213,0.715354859828949,1.0,1.0,0.9411764740943908,0.0,2.4701004028320312,0.0,0.0,1.3285455703735352,0.6574717164039612,0.0,0.7380717396736145,0.0,0.0,4.0,19.0,4.0,1.0,0.0,0.1811582744121551,-5.514294624328613
CLLKANDIPSVAET-UHFFFAOYSA-N,CLLKANDIPSVAET,Cc1nc(C)c(C(=O)Nc2cccc(F)c2)s1,geom_drugs,True,batch3,-4.984391689300537,0.3377683758735657,3.338524580001831,3.4448113441467285,1.1609926223754885,0.7568172216415405,0.8878865242004395,0.7445386648178101,0.6470588445663452,0.0,2.4000799655914307,0.0,0.0,4.060177803039551,0.4150291085243225,0.0,0.4400781393051147,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1375031769275665,-4.984391689300537
CLMTYUMUFAWHQO-UHFFFAOYSA-N,CLMTYUMUFAWHQO,O=C(NCc1ccccc1)c1cccc(F)c1F,geom_drugs,True,batch3,-5.7384352684021,0.3600047826766968,0.556565523147583,2.172214984893799,3.1890931129455566,0.7640143632888794,1.0,1.0,0.9444444179534912,0.0,2.264467000961304,0.0,0.0,3.033947467803955,0.0,0.0,0.526731550693512,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.1532881557941436,-5.7384352684021
CLPFFLWZZBQMAO-AWEZNQCLSA-N,CLPFFLWZZBQMAO,N#Cc1ccc([C@@H]2CCCc3cncn32)cc1,geom_drugs,True,batch3,-6.031583309173584,0.3856815695762634,2.340428352355957,1.5433087348937988,1.9520148038864136,0.7564444541931152,1.0,1.0,0.7647058963775635,0.0,2.295980930328369,0.0,0.0435198508203029,5.639389991760254,0.6386694312095642,0.192649558186531,0.4295113980770111,0.0,0.0,5.0,19.0,2.0,0.0,0.0,0.1328562051057815,-6.031583309173584
CLPFFLWZZBQMAO-CQSZACIVSA-N,CLPFFLWZZBQMAO,N#Cc1ccc([C@H]2CCCc3cncn32)cc1,geom_drugs,True,batch3,-6.026150703430176,0.3979373872280121,2.595142841339112,2.0936484336853027,2.324438095092773,0.7561003565788269,1.0,0.94516521692276,0.7058823704719543,0.0,2.2262673377990723,0.0,0.0701377168297767,5.2130446434021,0.6280791759490967,0.1931656002998352,0.496974229812622,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.1455666869878769,-6.026150703430176
CLPFFLWZZBQMAO-UHFFFAOYSA-N,CLPFFLWZZBQMAO,N#Cc1ccc(C2CCCc3cncn32)cc1,geom_drugs,True,batch3,-6.026150703430176,0.3976595997810364,2.595142841339112,2.0936484336853027,2.324438095092773,0.7564444541931152,1.0,0.94516521692276,0.7058823704719543,0.0,2.2262673377990723,0.0,0.0701377168297767,5.2130446434021,0.6280791759490967,0.1931656002998352,0.496974229812622,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.1455666869878769,-6.026150703430176
CLRAKOGNZHAAMR-UHFFFAOYSA-N,CLRAKOGNZHAAMR,CC1c2c([nH]c3ccccc23)CCC1C(=O)O,geom_drugs,True,batch3,-6.925062656402588,0.3494991362094879,1.7090568542480469,3.1153712272644043,2.6002800464630127,0.7646451592445374,1.0,1.0,0.8823529481887817,1.0,1.8800450563430784,0.0,0.0,4.428795337677002,0.0299737937748432,0.0,0.2511143684387207,0.0,0.0,6.0,22.0,3.0,3.0,0.0,0.1714014858007431,-6.925062656402588
CLRWDAFIJFOWEJ-UHFFFAOYSA-N,CLRWDAFIJFOWEJ,CN1CCCC1=Nc1c2c(nc3ccccc13)N(C)CC2,geom_drugs,True,batch3,-5.218538284301758,0.285780668258667,4.304142951965332,3.156217575073242,0.6904836297035217,0.9572473168373108,0.8946895599365234,0.7716982960700989,0.4761904776096344,0.0,2.118741989135742,0.0,0.1119506135582923,4.400294780731201,0.5746384263038635,0.160490483045578,0.5809842348098755,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1842798143625259,-5.218538284301758
CLSSRJKZGCCBKL-UHFFFAOYSA-N,CLSSRJKZGCCBKL,Nc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1,geom_drugs,True,batch3,-4.099913120269775,0.3431903421878814,4.253994941711426,3.3329787254333496,1.0590676069259644,0.7026523351669312,0.7308312654495239,0.4944573938846588,0.4736842215061188,0.0,2.434558153152466,0.0,0.0049700867384672,4.928829669952393,0.6410953998565674,0.0104923909530043,0.4495625793933868,0.0,0.0,0.0,8.0,3.0,1.0,0.0,0.1373773217201233,-4.099913120269775
CLXWBTSOTSXUDK-UHFFFAOYSA-N,CLXWBTSOTSXUDK,O=C1CCn2nc(-c3ccc(Cl)cc3)cc2N1,geom_drugs,True,batch3,-6.862939357757568,0.3701078593730926,0.2302374690771103,1.62316632270813,3.383275985717773,0.7390967607498169,1.0,1.0,0.9411764740943908,1.0,1.9297298192977903,0.0,0.0,3.247189998626709,0.7524464130401611,0.0,0.3434378802776336,1.0,0.3904663324356079,3.0,18.0,4.0,1.0,0.0,0.1714349240064621,-6.862939357757568
CLZVWAWTBIWIMO-UHFFFAOYSA-O,CLZVWAWTBIWIMO,CC1(c2ccccc2)[NH2+]CCN2C(=O)CSC21,geom_drugs,True,batch3,-5.247384548187256,0.290996104478836,4.091043949127197,4.999417781829834,1.9309920072555544,0.8209605813026428,0.9588425755500792,0.8454599976539612,0.5882353186607361,2.0,1.709267497062683,0.0,0.0082287890836596,6.097055435180664,0.0,0.1341580897569656,0.3629961907863617,0.0,0.0,1.0,15.0,1.0,0.0,0.0,0.092957004904747,-5.247384548187256
CMARILCJUOSUMY-UHFFFAOYSA-N,CMARILCJUOSUMY,Cc1ccccc1C1NC(=S)NC2=C1C(=O)CCC2,geom_drugs,True,batch3,-5.909274578094482,0.2333795130252838,4.374619007110596,4.965351581573486,1.519012451171875,0.8788530230522156,0.8714034557342529,0.8714034557342529,0.4736842215061188,2.0,1.808919906616211,0.0,0.0,3.270063638687134,0.7924120426177979,0.0,1.0,1.0,0.7914059162139893,3.0,15.0,0.0,1.0,0.0,0.3080702126026153,-5.909274578094482
CMAVNTDYCLJSLZ-UHFFFAOYSA-N,CMAVNTDYCLJSLZ,O=C(Nc1ccc(Br)cc1Cl)c1cnccn1,geom_drugs,True,batch3,-5.744551658630371,0.3605338335037231,0.4559608697891235,2.0084471702575684,3.158384084701538,0.7633548378944397,1.0,0.9289505481719972,0.8823529481887817,0.0,2.476320505142212,0.0,0.0,2.696661710739136,0.737741231918335,0.0,0.7493994235992432,0.0,0.0,2.0,15.0,4.0,1.0,0.0,0.154870793223381,-5.744551658630371
CMHGQJUPSWCEFX-UHFFFAOYSA-O,CMHGQJUPSWCEFX,CCc1cccc2c1[NH2+]C1(CCCC1)CC2C,geom_drugs,True,batch3,-5.888797283172607,0.2880250215530395,2.617237091064453,3.785569190979004,2.0436060428619385,0.8733189702033997,1.0,1.0,0.7647058963775635,0.0,2.1591134071350098,0.0,0.0,4.677765846252441,0.1480026096105575,0.0,0.4279623627662658,0.0,0.0,10.0,28.0,1.0,1.0,0.0,0.1924486607313156,-5.888797283172607
CMHIMUDCJGMXGP-UHFFFAOYSA-N,CMHIMUDCJGMXGP,COc1ccccc1CNc1ccccc1F,geom_drugs,True,batch3,-6.392597675323486,0.3542849719524383,0.4881255328655243,1.395743489265442,3.151296854019165,0.7711827754974365,1.0,1.0,1.0,0.0,2.253598213195801,0.0,0.0,1.974746823310852,0.523525059223175,0.0,1.0,0.0,0.0,9.0,27.0,2.0,2.0,0.0,0.4509174823760986,-6.392597675323486
CMIWOVFMNRJPIS-UHFFFAOYSA-N,CMIWOVFMNRJPIS,COc1cc2c(cc1O)C(SC)=NC(C)(C)C2,geom_drugs,True,batch3,-5.178956031799316,0.3012526035308838,3.3974149227142334,4.261266708374023,1.9265649318695068,0.829677402973175,0.9572774171829224,0.8195165395736694,0.6470588445663452,0.0,2.170356273651123,0.0,0.0,3.0787296295166016,0.0,0.0,0.4235251247882843,0.0,0.0,5.0,15.0,2.0,2.0,0.0,0.1097234636545181,-5.178956031799316
CMQDEGPVXPBAOY-UHFFFAOYSA-N,CMQDEGPVXPBAOY,Oc1ccccc1C1=NCCNC(C(F)(F)F)=C1,geom_drugs,True,batch3,-5.692786693572998,0.3719700872898102,3.037513494491577,3.976065397262573,2.145702838897705,0.7495627403259277,1.0,0.8932783007621765,0.6666666865348816,0.0,2.3626701831817627,0.0,0.0006896211998537,6.4383463859558105,0.2277438342571258,0.0094887726008892,0.7492668628692627,1.0,0.2384675145149231,6.0,16.0,2.0,1.0,0.0,0.1132258623838424,-5.692786693572998
CMQQFBSFQVDHII-UHFFFAOYSA-N,CMQQFBSFQVDHII,O=C1c2ccccc2N2C(=O)c3ccccc3C2N1O,geom_drugs,True,batch3,-4.4407501220703125,0.2846743464469909,5.030114650726318,4.825329303741455,0.6156083345413208,0.7957276105880737,0.8372156620025635,0.7198113203048706,0.5,1.0,1.8245577812194824,0.0,0.0,6.6515421867370605,0.3162959814071655,0.0,0.4413152635097503,0.0,0.0,2.0,13.0,2.0,0.0,0.0056666666641831,0.2124710232019424,-4.4407501220703125
CNBKZUVGEAKGEQ-UHFFFAOYSA-N,CNBKZUVGEAKGEQ,CC(=O)N1C=Cc2c(c(C)c3c([nH]c4ccccc43)c2C)C1,geom_drugs,True,batch3,-5.424191951751709,0.2198427617549896,5.206249237060547,5.573113441467285,1.221747636795044,0.969720423221588,0.8810122013092041,0.7935730814933777,0.4545454680919647,1.0,1.7006876468658447,0.0,0.0,10.21780014038086,0.1219390779733657,0.0,0.3984313309192657,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.1381405591964721,-5.424191951751709
CNCSIVDINZDXOB-UHFFFAOYSA-N,CNCSIVDINZDXOB,CC1=NC(C(F)(F)F)(C(F)(F)F)C(C#N)=C(C)N1,geom_drugs,True,batch3,-3.7226812839508057,0.260809451341629,5.509549617767334,5.395528316497803,0.5071570873260498,0.7039999961853027,0.4480504095554352,0.2991156578063965,0.2777777910232544,1.0,1.8469430208206177,0.0,0.0033937643747776,5.39058256149292,0.4599058330059051,0.0112639004364609,0.781630277633667,0.0,0.0,2.0,6.0,2.0,0.0,0.0,0.1497659832239151,-3.7226812839508057
CNIPEVQUYISKFW-UHFFFAOYSA-N,CNIPEVQUYISKFW,Cc1cc(C)nc(N2Cc3ccccc3C2=N)n1,geom_drugs,True,batch3,-6.11747932434082,0.3393167853355407,3.639120101928711,4.084310531616211,1.3159478902816772,0.7890752553939819,1.0,0.8195165395736694,0.6666666865348816,1.0,2.045177936553955,0.0,0.0198872312903404,5.138190746307373,0.3104512691497803,0.0508674830198287,0.5290254354476929,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1279677301645279,-6.11747932434082
CNIVMOUHLRLZOK-UHFFFAOYSA-N,CNIVMOUHLRLZOK,Cc1c(N2CCCC2)cc2c(c1N)C(C)(C)CC2(C)C,geom_drugs,True,batch3,-5.4470319747924805,0.2801112234592438,3.58099627494812,4.513251304626465,2.080018997192383,1.0301648378372192,1.0,1.0,0.6499999761581421,1.0,1.8698883056640625,0.0,0.0818585604429245,2.1540334224700928,0.3953303396701813,0.1076090037822723,1.0,0.0,0.0,2.0,23.0,2.0,2.0,0.0,0.3299451768398285,-5.4470319747924805
CNRRVOZJQGQCND-UHFFFAOYSA-N,CNRRVOZJQGQCND,CCN1CCC2(CC1)NC(=O)c1ccccc1O2,geom_drugs,True,batch3,-7.40114688873291,0.3674827814102173,0.6742945313453674,1.3886802196502686,3.197365045547486,0.8303655982017517,1.0,1.0,0.8888888955116272,0.0,2.264508008956909,0.0,0.1244082674384117,3.0423033237457275,0.8179608583450317,0.1251841336488723,0.8338519930839539,0.0,0.0,7.0,24.0,4.0,3.0,0.0,0.1476822048425674,-7.40114688873291
CNVOJNRNRNAOOP-UHFFFAOYSA-N,CNVOJNRNRNAOOP,Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch3,-6.70814847946167,0.3740015923976898,2.6788125038146973,1.9098538160324097,1.82587730884552,0.738408625125885,0.9948151707649232,0.845880389213562,0.7647058963775635,1.0,1.973387598991394,0.0,0.0103035802021622,2.8168177604675293,0.750259280204773,0.0106888227164745,0.7022334337234497,0.0,0.0,2.0,15.0,2.0,3.0,0.0,0.2462404519319534,-6.70814847946167
CNYGPOCOOAYDDX-UHFFFAOYSA-N,CNYGPOCOOAYDDX,Cc1ccc(NC(=S)N2CCCCCC2)c(C)c1,geom_drugs,True,batch3,-5.777289390563965,0.2681747376918793,0.6087496876716614,2.281588077545166,3.23551082611084,0.928516149520874,1.0,1.0,0.8888888955116272,0.0,2.1468751430511475,0.0,0.0,2.7384250164031982,0.0,0.0,0.8533039689064026,0.0,0.0,3.0,27.0,2.0,2.0,0.0,0.2145653665065765,-5.777289390563965
COHYTHOBJLSHDF-BUHFOSPRSA-N,COHYTHOBJLSHDF,O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21,geom_drugs,True,batch3,-6.308956146240234,0.3190439641475677,2.65483021736145,2.130544662475586,1.8767993450164795,0.804387092590332,1.0,0.9151530861854552,0.75,1.0,1.8586194515228271,0.0,0.0,1.227208971977234,0.7115296125411987,0.0,1.0,0.0,0.0,2.0,14.0,4.0,2.0,0.0,0.1369233280420303,-6.308956146240234
COMALOUJGNUXFH-UHFFFAOYSA-N,COMALOUJGNUXFH,S=C(Nc1ccccc1)Nc1ccc(Cl)cn1,geom_drugs,True,batch3,-5.701376438140869,0.2826012670993805,4.250903129577637,5.216189861297607,2.487722396850586,0.7800143361091614,0.8210479021072388,0.6460495591163635,0.529411792755127,2.0,1.8847116231918333,0.0,0.0,4.905533790588379,0.0,0.0,0.3458001613616943,0.0,0.0,4.0,12.0,1.0,1.0,0.0,0.4789791107177734,-5.701376438140869
CONVEVQNXBXAGL-UHFFFAOYSA-N,CONVEVQNXBXAGL,O=C1Oc2ccccc2C2(O)C3CCCCCC3C12,geom_drugs,True,batch3,-6.195363521575928,0.2834375202655792,3.6658008098602295,4.534632682800293,1.847790598869324,0.8676989078521729,1.0,1.0,0.5789473652839661,1.0,1.6813175678253174,0.0,0.0061209537088871,6.057132720947266,0.0,0.0471116341650486,0.1896686553955078,1.0,0.3066737353801727,7.0,24.0,0.0,1.0,0.0,0.4301913678646087,-6.195363521575928
COSZABZQSFPDEA-UHFFFAOYSA-N,COSZABZQSFPDEA,CN1CCN(c2ccc(C(F)(F)F)cc2N)CC1,geom_drugs,True,batch3,-6.902451992034912,0.338957130908966,0.6460652947425842,1.4881476163864136,3.199333906173706,0.811526894569397,1.0,1.0,0.8888888955116272,0.0,2.339253187179565,0.0,0.0332463309168815,1.5597960948944092,0.4436168372631073,0.0651382282376289,1.0,0.0,0.0,5.0,24.0,3.0,3.0,0.0,0.1722056716680526,-6.902451992034912
COYLNHITVXBZPK-UHFFFAOYSA-N,COYLNHITVXBZPK,COc1cccc(C2(C#N)CCN(C)CC2)c1,geom_drugs,True,batch3,-5.87794303894043,0.3605706095695495,2.5318026542663574,3.2268552780151367,1.793643593788147,0.8224802613258362,1.0,1.0,0.7058823704719543,1.0,1.937166452407837,0.0,0.1199836730957031,3.81761646270752,0.7568750977516174,0.1319889426231384,1.0,0.0,0.0,7.0,22.0,1.0,2.0,0.0,0.1535378396511078,-5.87794303894043
COZHUIYQMKYQFQ-UHFFFAOYSA-N,COZHUIYQMKYQFQ,COCC(=O)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch3,-4.815824508666992,0.2874069809913635,4.138308525085449,5.106321811676025,2.377925157546997,0.8209319114685059,0.9192217588424684,0.8932783007621765,0.5555555820465088,1.0,2.076655387878418,0.0,0.0,7.10442590713501,0.0,0.0,0.203494057059288,0.0,0.0,3.0,16.0,0.0,0.0,0.0,0.2112954705953598,-4.815824508666992
CPOOLXVTWFEFNO-UHFFFAOYSA-N,CPOOLXVTWFEFNO,O=C1Nc2ccccc2C1=Nc1ccc(Cl)cc1,geom_drugs,True,batch3,-7.6056227684021,0.3439666032791137,1.1095186471939087,2.5535213947296143,2.9082345962524414,0.7715842127799988,1.0,1.0,0.8888888955116272,1.0,1.861815094947815,0.0,0.0,3.136284589767456,0.506837010383606,0.0,1.0,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.2137297242879867,-7.6056227684021
CPURJBKOYYYKJL-UHFFFAOYSA-N,CPURJBKOYYYKJL,Cc1ccccc1NC(=O)c1ccccc1O,geom_drugs,True,batch3,-5.888082027435303,0.3583907186985016,1.034422516822815,1.276827335357666,3.0088675022125244,0.7536057233810425,1.0,1.0,0.8823529481887817,1.0,1.9567010402679443,0.0,0.0,3.3565142154693604,0.583956241607666,0.0,0.2027498334646225,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.180120587348938,-5.888082027435303
CPVKZRWJCYVSBS-UHFFFAOYSA-N,CPVKZRWJCYVSBS,Cc1ncsc1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-5.166744709014893,0.3350760638713836,2.266026735305786,3.619384527206421,2.158194303512573,0.7974767088890076,1.0,0.8195165395736694,0.6842105388641357,0.0,2.1733391284942627,0.0,0.0022232695482671,5.75382137298584,0.4388832747936249,0.0113529758527874,0.6645824313163757,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.195653423666954,-5.166744709014893
CPWIHCKLMQQZOX-UHFFFAOYSA-N,CPWIHCKLMQQZOX,Cc1ccc(C2NC(=O)Cc3ccccc32)cc1,geom_drugs,True,batch3,-5.975665092468262,0.3039065301418304,3.680785179138184,2.6903741359710693,1.5089234113693235,0.8112401366233826,0.9588425755500792,0.8714034557342529,0.5555555820465088,1.0,1.9254509210586548,0.0,0.0,4.91828203201294,0.6065059304237366,0.0,0.6873919367790222,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.1908247768878936,-5.975665092468262
CPXVKYJOWFABQU-UHFFFAOYSA-N,CPXVKYJOWFABQU,O=C(NC1=NCCS1)c1cccc2ccccc12,geom_drugs,True,batch3,-5.031325817108154,0.2902610003948211,3.6838724613189697,4.558842658996582,1.8008300065994265,0.8022652268409729,0.8387470841407776,0.5463443398475647,0.5555555820465088,0.0,2.1848151683807373,0.0,0.0,4.096521377563477,0.2535530030727386,0.0,0.428488940000534,0.0,0.0,7.0,10.0,3.0,0.0,0.0,0.1123986318707466,-5.031325817108154
CQCOPJVMLDVQGY-UHFFFAOYSA-N,CQCOPJVMLDVQGY,FC(F)(F)c1cccc(N2CCc3cn[nH]c32)c1,geom_drugs,True,batch3,-6.288074493408203,0.3878264725208282,2.3192484378814697,1.782670259475708,1.9830855131149288,0.7316989302635193,1.0,0.9929835200309752,0.7777777910232544,0.0,2.171315193176269,0.0,0.0039902981370687,5.333767890930176,0.5363444089889526,0.0124548142775893,0.3538967669010162,0.0,0.0,8.0,17.0,3.0,1.0,0.0,0.2057120501995086,-6.288074493408203
CQHSLGJCWYDJJW-UHFFFAOYSA-N,CQHSLGJCWYDJJW,CSC1=NC(C(Cl)(Cl)Cl)N=C(c2ccccc2)N1,geom_drugs,True,batch3,-5.379188537597656,0.2046723216772079,3.982491254806519,4.101262092590332,1.3144985437393188,0.8861649036407471,0.7690408825874329,0.6460495591163635,0.5,2.0,1.864057660102844,0.0,0.0,6.922163009643555,0.1939916610717773,0.0,0.8337482213973999,0.0,0.0,9.0,12.0,2.0,1.0,0.0,0.1414918452501297,-5.379188537597656
CQNJCNRKFYBTKC-UHFFFAOYSA-N,CQNJCNRKFYBTKC,O=C(Cc1c(F)cccc1Cl)Nc1ccon1,geom_drugs,True,batch3,-6.781710624694824,0.38151815533638,1.722089171409607,1.4845606088638306,3.02371597290039,0.7247598767280579,1.0,1.0,0.8235294222831726,1.0,2.037869930267334,0.0,0.0,2.115294933319092,0.5144452452659607,0.0,0.6477911472320557,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1633997410535812,-6.781710624694824
CQQIFBDVEGXOCY-UHFFFAOYSA-N,CQQIFBDVEGXOCY,Cc1ccccc1Cn1cc(C)c(=O)[nH]c1=O,geom_drugs,True,batch3,-7.384118556976318,0.3577301204204559,0.7585492134094238,2.2780628204345703,2.99623966217041,0.7663369178771973,1.0,1.0,0.9411764740943908,1.0,2.0741207599639893,0.0,0.021300122141838,2.857612133026123,0.0,0.0438672192394733,0.6384831666946411,0.0,0.0,9.0,24.0,3.0,0.0,0.0,0.1568776220083236,-7.384118556976318
CRDNMYFJWFXOCH-BUHFOSPRSA-N,CRDNMYFJWFXOCH,O=C1Nc2ccccc2/C1=C1\Nc2ccccc2C1=O,geom_drugs,True,batch3,-5.0599870681762695,0.2807444632053375,4.666462421417236,4.846361637115479,1.4571090936660769,0.8072831630706787,0.8550686836242676,0.7676295638084412,0.5,1.0,1.775473952293396,0.0,0.0,5.541065692901611,0.4923374652862549,0.0,1.0,0.0,0.0,2.0,13.0,1.0,2.0,0.0,0.1989131271839141,-5.0599870681762695
CRDNMYFJWFXOCH-YPKPFQOOSA-N,CRDNMYFJWFXOCH,O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O,geom_drugs,True,batch3,-5.0599870681762695,0.2850906550884247,4.666462421417236,4.846361637115479,1.4571090936660769,0.8012329936027527,0.8550686836242676,0.7676295638084412,0.5,1.0,1.775473952293396,0.0,0.0,5.541065692901611,0.4923374652862549,0.0,1.0,0.0,0.0,2.0,13.0,1.0,2.0,0.0,0.1989131271839141,-5.0599870681762695
CRHCSAIFTRLLNN-UHFFFAOYSA-N,CRHCSAIFTRLLNN,O=C1NC(c2ccc(Br)cc2)Oc2ccccc21,geom_drugs,True,batch3,-5.810025215148926,0.3374891281127929,1.901872396469116,3.022082805633545,2.084739923477173,0.792888879776001,1.0,0.9929835200309752,0.7777777910232544,0.0,2.399890899658203,0.0,0.0,2.926330327987671,0.0,0.0,0.5762247443199158,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.130788043141365,-5.810025215148926
CRULJLNEEKZLNG-UHFFFAOYSA-O,CRULJLNEEKZLNG,Fc1ccccc1CNC1C[NH+]2CCC1CC2,geom_drugs,True,batch3,-7.198187351226807,0.337390124797821,1.54719340801239,2.997760772705078,2.697296380996704,0.8213620185852051,1.0,1.0,0.8823529481887817,1.0,2.061044454574585,0.0,0.0668305903673172,5.018964767456055,0.3534391224384308,0.1528289169073104,0.9307134747505188,0.0,0.0,6.0,24.0,2.0,2.0,0.0,0.1637432426214218,-7.198187351226807
CRWNZUBUBIULHB-BQYQJAHWSA-N,CRWNZUBUBIULHB,O=C(/C=C/c1cccnc1)c1ccccc1O,geom_drugs,True,batch3,-5.775206089019775,0.3812601566314697,1.0991764068603516,2.7473087310791016,2.6393275260925293,0.7376630902290344,1.0,1.0,0.8823529481887817,0.0,2.4036338329315186,0.0,0.0,2.086449146270752,0.933665931224823,0.0,1.0,0.0,0.0,2.0,22.0,2.0,1.0,0.0,0.1138082593679428,-5.775206089019775
CSBFBUJVGKVXGL-UHFFFAOYSA-N,CSBFBUJVGKVXGL,CC(=O)N1CCN=C1SCc1cccc(C)c1,geom_drugs,True,batch3,-5.632023811340332,0.3424730896949768,1.5757265090942385,1.310652256011963,2.76972770690918,0.827469527721405,1.0,0.9711086750030518,0.8235294222831726,1.0,1.834704875946045,0.0,0.086966685950756,3.1752285957336426,0.5848510265350342,0.0869800299406051,1.0,0.0,0.0,5.0,19.0,3.0,0.0,0.0,0.1444233506917953,-5.632023811340332
CSJXZIYTOPXCEY-UHFFFAOYSA-N,CSJXZIYTOPXCEY,CC1CCN(C(=S)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch3,-5.385042667388916,0.3126607835292816,2.402319431304932,3.6598246097564697,2.0761797428131104,0.828530490398407,1.0,1.0,0.7058823704719543,0.0,2.241300344467163,0.0,0.0,3.213874101638794,0.4667248427867889,0.0,1.0,0.0,0.0,11.0,22.0,2.0,2.0,0.0,0.1907744109630584,-5.385042667388916
CSPAZJUKGODKGZ-NEPJUHHUSA-N,CSPAZJUKGODKGZ,O=C1C2=C(c3ccccc31)[N+](=O)[C@@H]1CCCC[C@@H]1N2[O-],geom_drugs,True,batch3,-4.955898284912109,0.2479683756828308,5.201623916625977,3.8754475116729736,0.887726902961731,0.852215051651001,0.8372625708580017,0.7757669687271118,0.4000000059604645,1.0,1.8477636575698853,0.0,0.0,4.196998596191406,0.8396340608596802,0.0,0.7375245094299316,0.0,0.0,6.0,17.0,1.0,0.0,0.0115000000223517,0.2480922788381576,-4.955898284912109
CSPDBGTYEXNEIV-UHFFFAOYSA-N,CSPDBGTYEXNEIV,O=C1Nc2ccccc2C1c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,-5.3225603103637695,0.2902542054653168,4.49493408203125,4.960628032684326,1.7970129251480105,0.8486021757125854,0.998416543006897,0.7935730814933777,0.5714285969734192,1.0,1.800047755241394,0.0,2.697620857361472e-06,8.751020431518555,0.1480239480733871,0.0119558246806263,0.2502329051494598,0.0,0.0,5.0,14.0,3.0,1.0,0.0,0.1859288066625595,-5.3225603103637695
CSPPPOLWSQKSFJ-UHFFFAOYSA-N,CSPPPOLWSQKSFJ,Cc1cc(C)n(CC(=O)Nc2ccccc2)n1,geom_drugs,True,batch3,-5.686850070953369,0.3376297056674957,1.7147455215454102,2.9742650985717773,2.476513624191284,0.7796415686607361,1.0,0.9970521926879884,0.8235294222831726,1.0,2.0630311965942383,0.0,0.0,2.735104560852051,0.6673771739006042,0.0,0.7118690609931946,0.0,0.0,7.0,20.0,4.0,1.0,0.0,0.13562573492527,-5.686850070953369
CTPSYHDXBHYTQH-UHFFFAOYSA-N,CTPSYHDXBHYTQH,COc1ccccc1NC(=O)c1ccc(Br)o1,geom_drugs,True,batch3,-5.064431667327881,0.3501657545566559,2.6388676166534424,3.786581754684448,2.362514019012451,0.7638136148452759,1.0,0.8454599976539612,0.7058823704719543,1.0,2.0806264877319336,0.0,0.0,4.031121730804443,0.0,0.0,0.7195169925689697,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.3146156370639801,-5.064431667327881
CTRLABGOLIVAIY-UHFFFAOYSA-N,CTRLABGOLIVAIY,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,geom_drugs,True,batch3,-4.594328880310059,0.246879369020462,4.93164587020874,3.675182580947876,0.5994808673858643,0.8010322451591492,0.6337834596633911,0.5463443398475647,0.3684210479259491,0.0,2.239922523498535,0.0,0.015475483611226,5.225310802459717,0.6238837242126465,0.0431519746780395,0.3053429126739502,0.0,0.0,3.0,10.0,1.0,1.0,0.0141666671261191,0.2020629495382309,-4.594328880310059
CTYPLGFAIKYKIV-UHFFFAOYSA-N,CTYPLGFAIKYKIV,O=C1CC(c2ccccc2)c2cc(O)ccc2O1,geom_drugs,True,batch3,-6.223423004150391,0.3380541205406189,3.964836597442627,4.595715999603272,1.5050153732299805,0.7707239985466003,0.9711086750030518,0.9711086750030518,0.5555555820465088,1.0,1.7298084497451782,0.0,0.0013951349537819,6.526677131652832,0.1075862199068069,0.0443819649517536,0.3559699654579162,0.0,0.0,3.0,19.0,0.0,1.0,0.0,0.164630576968193,-6.223423004150391
CUHNIQAYZLOBSD-UHFFFAOYSA-N,CUHNIQAYZLOBSD,CC(=O)NC(=S)Nc1cccc2ccc(C)nc12,geom_drugs,True,batch3,-4.927507400512695,0.2465960830450058,4.482158184051514,3.990670680999756,1.2538318634033203,0.8154838681221008,0.7813069820404053,0.7198113203048706,0.5,2.0,1.818945050239563,0.0,0.0,6.461101531982422,0.091709941625595,0.0,0.337550938129425,0.0,0.0,4.0,13.0,1.0,2.0,0.0,0.1240236982703208,-4.927507400512695
CUNGEDBAKYMGML-UHFFFAOYSA-N,CUNGEDBAKYMGML,C=C(c1ccccc1)c1ccc(N(C)C)cc1,geom_drugs,True,batch3,-5.625332355499268,0.3189024627208709,2.462663650512696,3.2408018112182617,1.9619622230529783,0.8189820647239685,1.0,1.0,0.7647058963775635,0.0,2.3344759941101074,0.0,0.0,3.0299947261810303,0.0,0.0,0.5858518481254578,0.0,0.0,7.0,24.0,1.0,1.0,0.0,0.1297088116407394,-5.625332355499268
CUTMJYFXWZIUHJ-UHFFFAOYSA-N,CUTMJYFXWZIUHJ,O=C1c2cccnc2C(O)N1Cc1cccs1,geom_drugs,True,batch3,-7.178905963897705,0.3819276392459869,0.2472239732742309,1.879996538162232,3.354440689086914,0.736831545829773,1.0,1.0,1.0,0.0,2.3041422367095947,0.0,0.0,2.457233428955078,0.0,0.0,0.7891672253608704,1.0,0.28629931807518,4.0,18.0,4.0,2.0,0.0,0.1546008884906768,-7.178905963897705
CUUVYTSJOXLSAL-UHFFFAOYSA-N,CUUVYTSJOXLSAL,CSc1ccccc1NC(=O)c1ccccc1,geom_drugs,True,batch3,-5.807825088500977,0.3359888792037964,0.584703803062439,2.2998671531677246,2.938911437988281,0.7948960661888123,1.0,1.0,1.0,0.0,2.3469882011413574,0.0,0.0,2.832136631011963,0.658007025718689,0.0,0.7979638576507568,0.0,0.0,2.0,23.0,2.0,1.0,0.0,0.2757146656513214,-5.807825088500977
CVCQIYCLJVSKOA-UHFFFAOYSA-N,CVCQIYCLJVSKOA,CC(C)(C)NC(=O)c1ccc2c3c(cccc13)CC2,geom_drugs,True,batch3,-4.898393630981445,0.2805833518505096,3.739414691925049,4.359071731567383,1.6574701070785522,0.890695333480835,1.0,0.949233889579773,0.5789473652839661,0.0,2.3982458114624023,0.0,0.0,3.432342529296875,0.0,0.0,0.7401180267333984,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1319775879383087,-4.898393630981445
CVPBOLMSPAEPCC-UHFFFAOYSA-N,CVPBOLMSPAEPCC,O=C(Cn1cccc1)Nc1ccc(F)cc1F,geom_drugs,True,batch3,-5.782459735870361,0.3991292119026184,1.1169506311416626,2.6693363189697266,2.6317296028137207,0.7149247527122498,1.0,1.0,0.9411764740943908,0.0,2.545121908187866,0.0,0.0,1.9197602272033687,0.1679760813713073,0.0,0.385837584733963,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.1657965332269668,-5.782459735870361
CVRPKMBHUHDGNF-FOWTUZBSSA-N,CVRPKMBHUHDGNF,CCn1c2c(c3cc(Br)ccc31)CCC/C2=N\O,geom_drugs,True,batch3,-4.731940269470215,0.2643553018569946,4.339837074279785,3.519463539123535,1.5792988538742063,0.8504372835159302,0.8583416938781738,0.7968460321426392,0.5555555820465088,0.0,2.311265707015991,0.0,0.0003141826309729,8.056822776794434,0.6353352069854736,0.1143657565116882,0.3131174743175506,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.1863655596971511,-4.731940269470215
CVSFFBRFACIKQQ-UHFFFAOYSA-N,CVSFFBRFACIKQQ,O=C(Nc1cccs1)Nc1c(F)c(F)cc(F)c1F,geom_drugs,True,batch3,-5.230103969573975,0.3783579468727112,3.4196548461914062,3.6743667125701904,1.1418968439102173,0.752143383026123,0.963179647922516,0.6448334455490112,0.6315789222717285,0.0,2.20272159576416,0.0,0.0399780832231044,3.6901662349700928,0.3166884481906891,0.0424529798328876,0.0777384713292121,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.1560628712177276,-5.230103969573975
CVSMELMRDXKULK-UHFFFAOYSA-N,CVSMELMRDXKULK,CC(=O)N1NC(=Nc2ccccc2)SC1(C)C,geom_drugs,True,batch3,-6.479314804077148,0.3256610035896301,2.527944326400757,3.3451192378997803,1.752478003501892,0.8091469407081604,1.0,0.8495286703109741,0.7647058963775635,0.0,2.293816328048706,0.0,0.0,2.1285388469696045,0.1873982846736908,0.0,0.8380262851715088,0.0,0.0,5.0,18.0,4.0,1.0,0.0,0.1549059599637985,-6.479314804077148
CWFYLIGSHQYRNF-UHFFFAOYSA-N,CWFYLIGSHQYRNF,Cc1csc(Nc2ccccc2C(F)(F)F)n1,geom_drugs,True,batch3,-4.712813854217529,0.3456510901451111,4.02748441696167,4.299556255340576,1.5031298398971558,0.7233548164367676,0.8087818026542664,0.5722878575325012,0.529411792755127,0.0,2.13176703453064,0.0,0.0018598268507048,5.691821575164795,0.4919329583644867,0.0087826419621706,0.5085119605064392,0.0,0.0,3.0,11.0,2.0,1.0,0.0,0.1429009437561035,-4.712813854217529
CWHHPFDSGQSUGQ-UHFFFAOYSA-N,CWHHPFDSGQSUGQ,CC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1,geom_drugs,True,batch3,-5.668006420135498,0.3364169001579284,2.3832311630249023,3.547199964523315,2.479977607727051,0.7905376553535461,1.0,0.8689863085746765,0.7647058963775635,1.0,2.006049394607544,0.0,0.0159051790833473,3.769470691680908,0.3630428612232208,0.0172483939677476,0.2645613551139831,0.0,0.0,6.0,14.0,3.0,2.0,0.0,0.4183610081672668,-5.668006420135498
CWJIPAGNXXXBNP-UHFFFAOYSA-N,CWJIPAGNXXXBNP,O=C1NC2=C(C(=O)CCC2)C(c2ccccc2)N1,geom_drugs,True,batch3,-5.633380889892578,0.3264617323875427,3.700744390487671,4.807347774505615,2.2503225803375244,0.7866092920303345,0.9751304388046264,0.9192217588424684,0.6111111044883728,1.0,1.7281978130340576,0.0,0.0009597571915946,6.690813064575195,0.0,0.0403873398900032,0.4232134819030761,0.0,0.0,2.0,17.0,1.0,1.0,0.0,0.2271196544170379,-5.633380889892578
CWKUDCDGYDYINY-UHFFFAOYSA-N,CWKUDCDGYDYINY,O=C(NC(=S)N1CCc2ccccc21)c1ccccc1,geom_drugs,True,batch3,-4.596698760986328,0.2648462057113647,3.7886147499084473,3.8443078994750977,0.9127191305160522,0.8996415734291077,0.9505982398986816,0.7457547783851624,0.550000011920929,0.0,2.2512142658233643,0.0,0.0,3.7827036380767822,0.3192492127418518,0.0,0.5488475561141968,0.0,0.0,6.0,14.0,3.0,1.0,0.0,0.1251507252454757,-4.596698760986328
CWQACXNNMRFCNM-UHFFFAOYSA-O,CWQACXNNMRFCNM,COc1ccc(C2=C(C)SC3=NCC[NH+]32)cc1,geom_drugs,True,batch3,-5.3966875076293945,0.3336418867111206,3.054176092147827,3.829214096069336,1.8344199657440183,0.7985376119613647,1.0,1.0,0.7647058963775635,0.0,2.227458477020264,0.0,0.0007724745082668,7.352040767669678,0.1454009413719177,0.114990696310997,0.3085480034351349,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1308087259531021,-5.3966875076293945
CWQJOBFAFVJZIG-UHFFFAOYSA-O,CWQJOBFAFVJZIG,CCC1=Nc2ccccc2[NH2+]C2=C1C(=O)CCC2,geom_drugs,True,batch3,-5.877254486083984,0.2959292829036712,3.817129135131836,4.118346214294434,1.3545353412628174,0.8267239928245544,0.9684513211250304,0.7935730814933777,0.6111111044883728,1.0,2.094756364822388,0.0,0.0,5.160107612609863,0.5763852596282959,0.0,1.0,0.0,0.0,3.0,14.0,2.0,3.0,0.0,0.2452491074800491,-5.877254486083984
CWVAXCCJVFNLAB-ZSOIEALJSA-N,CWVAXCCJVFNLAB,O=C1Nc2ccccc2O/C1=C\c1c(F)cccc1Cl,geom_drugs,True,batch3,-5.208366870880127,0.2718956470489502,4.050094604492188,5.014822006225586,2.4167394638061523,0.8350107669830322,0.8931244015693665,0.6938678622245789,0.550000011920929,1.0,2.08464789390564,0.0,0.0,4.544812202453613,0.3616257309913635,0.0,0.7530877590179443,0.0,0.0,1.0,12.0,3.0,2.0,0.0,0.1161080151796341,-5.208366870880127
CWVQFVQNUBOYEE-UHFFFAOYSA-N,CWVQFVQNUBOYEE,O=C1NC(=O)c2cc([N+](=O)[O-])cc3cccc1c23,geom_drugs,True,batch3,-4.355932712554932,0.3166940212249756,4.883419513702393,4.161891460418701,1.2661696672439575,0.6882867217063904,0.59400874376297,0.4206956624984741,0.4444444477558136,0.0,2.225022315979004,0.0,0.0,1.9721951484680176,0.7256599068641663,0.0,0.3850326836109161,0.0,0.0,1.0,7.0,3.0,0.0,0.2442499995231628,0.121110200881958,-4.355932712554932
CWWRJYICXIWNOZ-UHFFFAOYSA-N,CWWRJYICXIWNOZ,C=C1C(O)(c2ccccc2)C2CC[N+]1(C)CC2,geom_drugs,True,batch3,-7.028124809265137,0.3124237954616546,1.5072534084320068,1.4059358835220337,2.578503131866455,0.8289031982421875,1.0,1.0,0.8823529481887817,0.0,2.2665014266967773,0.0,0.0,2.000073909759521,0.8653219938278198,0.0,1.0,1.0,0.7459532618522644,11.0,29.0,2.0,1.0,0.0,0.2056771069765091,-7.028124809265137
CXLQFLPZZJMHIP-UHFFFAOYSA-N,CXLQFLPZZJMHIP,O=C(NCc1ccccc1Br)c1ccncc1,geom_drugs,True,batch3,-6.317422389984131,0.3423569202423095,0.8327990174293518,2.3059628009796143,3.0177762508392334,0.7864659428596497,1.0,1.0,0.9411764740943908,0.0,2.3292415142059326,0.0,0.0,2.931070566177368,0.0,0.0,0.5955674648284912,0.0,0.0,10.0,21.0,3.0,1.0,0.0,0.1621316075325012,-6.317422389984131
CXMXXTAIGYFCOE-UHFFFAOYSA-N,CXMXXTAIGYFCOE,Cc1cc(OCC(=O)O)c2cccc(C)c2n1,geom_drugs,True,batch3,-3.701336145401001,0.2776175439357757,4.419322967529297,3.5712294578552246,1.450285792350769,0.7512258291244507,0.61436527967453,0.4466391503810882,0.4705882370471954,0.0,2.3672797679901123,0.0,0.0082475505769252,6.520200729370117,0.5542299747467041,0.129781112074852,0.0891186594963073,0.0,0.0,2.0,8.0,3.0,3.0,0.0,0.1276040077209472,-3.701336145401001
CXOFVDLJLONNDW-UHFFFAOYSA-N,CXOFVDLJLONNDW,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,geom_drugs,True,batch3,-5.137941360473633,0.2960225343704223,4.0829925537109375,4.619190216064453,1.669544339179993,0.8067097067832947,0.8631591796875,0.7198113203048706,0.5263158082962036,1.0,1.8260470628738403,0.0,0.0285516567528247,4.5141777992248535,0.6556932330131531,0.0439688190817832,0.8065108060836792,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.1343902200460434,-5.137941360473633
CXWHYJRLFZZMSH-UHFFFAOYSA-N,CXWHYJRLFZZMSH,CC12CN3CC(C)(CN(C1)C3c1ccccc1F)C2,geom_drugs,True,batch3,-6.686050415039063,0.2807476818561554,3.22671890258789,4.247522830963135,1.999685764312744,0.8896344304084778,1.0,0.9220743179321288,0.6315789222717285,1.0,1.969118356704712,0.0,0.0216511618345975,5.457540988922119,0.0,0.1548302173614502,0.4538135230541229,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.1645441502332687,-6.686050415039063
CXXKLSGXAQMAGZ-UHFFFAOYSA-N,CXXKLSGXAQMAGZ,Nc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2,geom_drugs,True,batch3,-5.31281852722168,0.3285271227359772,4.076072692871094,3.065496921539306,1.4072961807250977,0.7269677519798279,0.7949843406677246,0.59416264295578,0.529411792755127,1.0,1.7831692695617676,0.0,0.0,4.945059776306152,0.6409350633621216,0.0,0.6304766535758972,0.0,0.0,1.0,10.0,2.0,1.0,0.101583331823349,0.1853508502244949,-5.31281852722168
CXYQIECNQQOUOV-UHFFFAOYSA-N,CXYQIECNQQOUOV,O=S(=O)(c1cc(Cl)ccc1Br)N1CCCCC1,geom_drugs,True,batch3,-6.176755905151367,0.2978284657001495,0.5159481167793274,1.646886706352234,3.355133056640625,0.8537347912788391,1.0,1.0,0.9411764740943908,0.0,2.245670795440674,0.0,0.0,2.496645450592041,0.9156524538993835,0.0,0.5974560379981995,0.0,0.0,6.0,25.0,3.0,0.0,0.0,0.2996777594089508,-6.176755905151367
CYEJCMAAAMMALG-UHFFFAOYSA-N,CYEJCMAAAMMALG,CC(=O)C1=C(C)NC(=O)CC1c1ccccc1Cl,geom_drugs,True,batch3,-4.084986686706543,0.2220781445503235,4.821059226989746,3.933788061141968,2.060640811920166,0.8374767303466797,0.65984708070755,0.65984708070755,0.3888888955116272,0.0,2.261255979537964,0.0,0.0,6.482467174530029,0.3390260338783264,0.0,0.3048498332500458,0.0,0.0,5.0,11.0,0.0,0.0,0.0,0.1722635179758072,-4.084986686706543
CYEJSDIIYMALPN-UHFFFAOYSA-N,CYEJSDIIYMALPN,Nc1cc(C2CCCC2)nn1-c1ccccc1,geom_drugs,True,batch3,-6.317295074462891,0.3261811733245849,2.694249629974365,3.780948638916016,2.6247944831848145,0.7946379780769348,1.0,0.949233889579773,0.7058823704719543,1.0,1.76955246925354,0.0,0.0,5.449789047241211,0.1020364165306091,0.0,0.9678527116775512,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.208767756819725,-6.317295074462891
CYHAERRXOYRCDH-UHFFFAOYSA-N,CYHAERRXOYRCDH,FC(F)(F)c1ccc2c(c1)NCC1CCCN21,geom_drugs,True,batch3,-6.793287754058838,0.3911726474761963,2.6107847690582275,1.9199432134628296,2.131817102432251,0.7283727526664734,1.0,1.0,0.7647058963775635,0.0,2.1257710456848145,0.0,0.0055590192787349,4.94366979598999,0.7741405963897705,0.0118878614157438,0.3969789743423462,1.0,0.2415281981229782,7.0,22.0,2.0,2.0,0.0,0.1545999646186828,-6.793287754058838
CYJTVYOFIOTBFR-UHFFFAOYSA-N,CYJTVYOFIOTBFR,O=C(Nc1ccc2c(c1)OCO2)c1ccccc1,geom_drugs,True,batch3,-5.502284049987793,0.3182345032691955,3.4787166118621826,4.482113838195801,2.6635866165161133,0.7554408311843872,0.8453060984611511,0.6460495591163635,0.5555555820465088,1.0,2.012373208999634,0.0,0.0,5.923165321350098,0.092070072889328,0.0,0.7524628639221191,0.0,0.0,2.0,12.0,3.0,3.0,0.0,0.145592987537384,-5.502284049987793
CYLWGGOFDXCAOJ-UHFFFAOYSA-N,CYLWGGOFDXCAOJ,O=C1c2ccccc2C(O)(c2ccccc2)N1C1CC1,geom_drugs,True,batch3,-4.539665699005127,0.2380148917436599,4.462752342224121,4.486140727996826,0.8399823307991028,0.8773333430290222,0.807250440120697,0.7457547783851624,0.449999988079071,0.0,2.220355272293091,0.0,0.0,5.2191996574401855,0.5427327156066895,0.0,1.0,0.0,0.0,2.0,13.0,1.0,0.0,0.0,0.1389153450727462,-4.539665699005127
CYPJCGXWLXXEHL-UHFFFAOYSA-N,CYPJCGXWLXXEHL,O=C1Nc2ccccc2C1(O)c1ccccc1,geom_drugs,True,batch3,-5.872591018676758,0.3373529314994812,3.737530946731568,2.942813873291016,2.1058690547943115,0.7247025370597839,0.8631591796875,0.7198113203048706,0.5882353186607361,2.0,1.717718482017517,0.0,0.0,3.5476317405700684,0.6873598694801331,0.0,0.2749927937984466,0.0,0.0,3.0,13.0,2.0,2.0,0.0,0.1375898122787475,-5.872591018676758
CYTKZXFYBWGNDI-UHFFFAOYSA-O,CYTKZXFYBWGNDI,CCCCCN1C2=NCC[NH+]2c2ccccc21,geom_drugs,True,batch3,-4.840616226196289,0.2768251597881317,4.58273458480835,5.379830360412598,1.8458490371704104,0.8270107507705688,0.88914954662323,0.8276538848876953,0.4705882370471954,1.0,2.065290927886963,0.0,0.0020123592112213,6.3812360763549805,0.1083734631538391,0.0505276508629322,0.2708433866500854,0.0,0.0,2.0,19.0,1.0,0.0,0.0,0.1392840445041656,-4.840616226196289
CYXMAITUYBZRHY-UHFFFAOYSA-N,CYXMAITUYBZRHY,FC(F)(F)C1=CC(c2ccc(Cl)cc2)=NCCN1,geom_drugs,True,batch3,-5.264217853546143,0.3475892841815948,3.0051488876342773,4.307899951934815,2.2125144004821777,0.7798136472702026,1.0,1.0,0.7222222089767456,0.0,2.60428237915039,0.0,0.0002081308193737,6.687734127044678,0.1753891408443451,0.0087113892659544,0.630049467086792,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.1269622594118118,-5.264217853546143
CZDHYXDVCUIOEU-UHFFFAOYSA-N,CZDHYXDVCUIOEU,O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1,geom_drugs,True,batch3,-5.655375480651856,0.2840784788131714,3.690885066986084,2.67924427986145,1.444032073020935,0.8225663304328918,0.9102286100387572,0.8227894902229309,0.5555555820465088,1.0,1.941649079322815,0.0,0.0,5.024285793304443,0.5658264756202698,0.0,0.6179795265197754,0.0,0.0,1.0,14.0,1.0,1.0,0.0,0.1536600738763809,-5.655375480651856
CZENOFBCBKRUBD-UHFFFAOYSA-N,CZENOFBCBKRUBD,Clc1cccc(CN2CCCCCCC2)c1Cl,geom_drugs,True,batch3,-6.013017654418945,0.2935467362403869,1.9709442853927608,3.385048151016236,2.633420944213867,0.8921003341674805,1.0,1.0,0.8823529481887817,0.0,2.229176998138428,0.0,0.0300330612808465,4.210671424865723,0.2167232632637024,0.0775412544608116,1.0,0.0,0.0,5.0,25.0,1.0,1.0,0.0,0.1505292803049087,-6.013017654418945
CZHFZTNMDDBJRB-NTMALXAHSA-N,CZHFZTNMDDBJRB,CN(C)/C=C1\NC(=S)N(c2ccccc2)C1=O,geom_drugs,True,batch3,-5.798544883728027,0.3421375453472137,0.8701687455177307,1.3555421829223633,2.5633177757263184,0.7867527008056641,1.0,0.9670400023460388,0.9411764740943908,0.0,2.122242927551269,0.0,0.0,1.6869076490402222,0.5445899367332458,0.0,0.8105947375297546,0.0,0.0,3.0,16.0,4.0,2.0,0.0,0.217383787035942,-5.798544883728027
CZNGCIREEDNKQO-UHFFFAOYSA-N,CZNGCIREEDNKQO,COc1ccccc1Nc1nc2c(s1)CCC2,geom_drugs,True,batch3,-6.0494914054870605,0.3351364433765411,1.5723446607589722,1.4671249389648438,2.4743337631225586,0.7828530669212341,1.0,0.9711086750030518,0.8235294222831726,1.0,2.087061643600464,0.0,0.0,1.0226248502731323,0.8092371225357056,0.0,1.0,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.2531365752220154,-6.0494914054870605
CZSGOACVQQOBTK-OWBHPGMISA-N,CZSGOACVQQOBTK,O/N=C1/C2C3CC4C5C3C1C5C1(OCCO1)C42,geom_drugs,True,batch3,-4.404735088348389,0.3340226709842682,4.393224716186523,4.79574728012085,1.3636651039123535,0.7255914211273193,0.809753954410553,0.6979365348815918,0.529411792755127,1.0,1.7903586626052856,0.0,0.0015982529148459,7.219150543212891,0.0,0.1813540160655975,0.8759845495223999,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.1946680247783661,-4.404735088348389
CZSWNYIDVFMMTR-UHFFFAOYSA-N,CZSWNYIDVFMMTR,NC(=O)c1cccnc1Oc1cccc(Cl)c1,geom_drugs,True,batch3,-6.015634536743164,0.3719276487827301,1.5488364696502686,2.871179819107056,2.768404006958008,0.736831545829773,1.0,1.0,0.9411764740943908,1.0,1.7613050937652588,0.0,0.0,1.872161865234375,0.5331225395202637,0.0,0.6086803078651428,0.0,0.0,5.0,16.0,4.0,1.0,0.0868333354592323,0.3447198569774627,-6.015634536743164
CZWCEQDXTOFCIV-UHFFFAOYSA-O,CZWCEQDXTOFCIV,CC(=O)OC1C2CCC1C([NH+]1CCCC1)CC2,geom_drugs,True,batch3,-6.413022994995117,0.3231590390205383,0.4658333957195282,2.116041660308838,3.027074813842773,0.8633978366851807,1.0,1.0,1.0,0.0,2.227009057998657,0.0,0.0674610584974289,2.3875555992126465,0.8954835534095764,0.0795644149184227,1.0,0.0,0.0,9.0,32.0,3.0,2.0,0.0,0.7374610900878906,-6.413022994995117
DAVQJYXFWUIYRH-XFXZXTDPSA-N,DAVQJYXFWUIYRH,O=C1Nc2ccccc2/C1=C/c1ccccc1Cl,geom_drugs,True,batch3,-7.467691421508789,0.3420059978961944,1.4530558586120603,2.878348588943481,2.87165904045105,0.7869247198104858,1.0,1.0,0.8888888955116272,0.0,2.129617214202881,0.0,0.0,3.732583284378052,0.2720285356044769,0.0,1.0,0.0,0.0,2.0,19.0,2.0,1.0,0.0,0.2508450150489807,-7.467691421508789
DBDIKKQLZZQCNS-UHFFFAOYSA-N,DBDIKKQLZZQCNS,Cc1ccc(C(=O)Nc2cccnc2)cc1Cl,geom_drugs,True,batch3,-5.743561267852783,0.3191684484481811,3.872790575027466,4.478425025939941,2.053771734237671,0.7679426670074463,0.8892227411270142,0.8333140015602112,0.5882353186607361,1.0,1.959977626800537,0.0,0.0,4.55744218826294,0.3114435970783233,0.0,0.7182945013046265,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1572470813989639,-5.743561267852783
DBPOGDUHEMKORJ-UHFFFAOYSA-N,DBPOGDUHEMKORJ,O=C1OC(Nc2ncccn2)c2ccccc21,geom_drugs,True,batch3,-5.272366523742676,0.3778253197669983,3.289341926574707,2.5465338230133057,1.5349984169006348,0.6921863555908203,0.8564800024032593,0.6460495591163635,0.5882353186607361,1.0,1.995084285736084,0.0,0.0180521793663501,5.198078632354736,0.6159130334854126,0.0489767678081989,0.1701633483171463,1.0,0.2735954225063324,5.0,12.0,3.0,2.0,0.0410999990999698,0.1767139732837677,-5.272366523742676
DBVISXPHDJBDID-DHDCSXOGSA-N,DBVISXPHDJBDID,O=C1NCCC/C1=N/Nc1cc(F)ccc1F,geom_drugs,True,batch3,-7.044342517852783,0.3977927565574646,1.348865270614624,2.909364700317383,2.782679557800293,0.7166738510131836,1.0,0.8961308598518372,0.8235294222831726,0.0,2.2413341999053955,0.0,0.0,2.377230167388916,0.0,0.0,0.8344501852989197,0.0,0.0,2.0,17.0,4.0,1.0,0.0,0.2545033693313598,-7.044342517852783
DCADRRFPIYCBTM-UHFFFAOYSA-N,DCADRRFPIYCBTM,CCN1CNC(=S)N(c2cccc(C)c2C)C1,geom_drugs,True,batch3,-6.352581024169922,0.2971358001232147,1.0565838813781738,1.4768965244293213,3.4034812450408936,0.8550251126289368,1.0,1.0,0.8823529481887817,0.0,2.101566791534424,0.0,0.0,1.5473198890686035,0.6218255162239075,0.0,1.0,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.2164313197135925,-6.352581024169922
DCGMYNCGOUEULX-FSEMZKDTSA-N,DCGMYNCGOUEULX,C[C@@H]1NC(=O)/C(=C\c2ccccc2Br)NC1=O,geom_drugs,True,batch3,-8.175148963928223,0.3388837575912475,0.8603112697601318,2.4566304683685303,2.9479665756225586,0.7780358195304871,1.0,1.0,0.9411764740943908,1.0,1.96022629737854,0.0,0.0,3.3110291957855225,0.4282306730747223,0.0,0.8865454196929932,0.0,0.0,3.0,18.0,4.0,2.0,0.0,0.1952418684959411,-8.175148963928223
DCLOSCFPNJJECN-UHFFFAOYSA-N,DCLOSCFPNJJECN,Cc1ccc2nc(C(F)OC(F)(F)F)[nH]c2c1,geom_drugs,True,batch3,-5.568983554840088,0.4185740053653717,1.891679286956787,3.359580039978028,2.358408212661743,0.6730896234512329,1.0,1.0,0.9411764740943908,1.0,1.986877202987671,0.0,0.0021366549190133,5.110269546508789,0.2956666648387909,0.0106405410915613,0.7635573744773865,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.0747742429375648,-5.568983554840088
DCVPPOBONIWIRH-UHFFFAOYSA-N,DCVPPOBONIWIRH,Cc1cccc(S(=O)(=O)Nc2ccncc2)c1,geom_drugs,True,batch3,-4.024091720581055,0.307190328836441,3.604633331298828,2.530510187149048,2.019653797149658,0.7671397924423218,0.8387470841407776,0.5463443398475647,0.5882353186607361,1.0,1.9662702083587649,0.0,0.0,3.3732643127441406,0.674675703048706,0.0,0.1967612951993942,1.0,0.266002893447876,6.0,10.0,3.0,0.0,0.0,0.1251840889453888,-4.024091720581055
DCYYCTAICHOMME-UHFFFAOYSA-N,DCYYCTAICHOMME,Cc1csc(NC(=O)Cc2ccc(F)cc2)n1,geom_drugs,True,batch3,-5.011955261230469,0.3633924722671509,1.711321234703064,3.168217182159424,2.875769853591919,0.7597993016242981,1.0,0.8714034557342529,0.7647058963775635,0.0,2.321523666381836,0.0,0.0,3.025545358657837,0.5557409524917603,0.0,0.8057369589805603,0.0,0.0,6.0,16.0,3.0,1.0,0.0,0.139624536037445,-5.011955261230469
DDEFDHBAPLUCLF-UHFFFAOYSA-N,DDEFDHBAPLUCLF,O=C(Nc1ccno1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch3,-5.832873821258545,0.3776097595691681,1.085200309753418,2.4328134059906006,3.235416889190674,0.7416487336158752,1.0,0.9427480697631836,0.8235294222831726,1.0,2.070574283599853,0.0,0.0212376993149518,3.083841562271118,0.0,0.042618915438652,0.7611729502677917,0.0,0.0,2.0,15.0,3.0,1.0,0.0715999975800514,0.1989343911409378,-5.832873821258545
DDIZACCQHDMMQN-UHFFFAOYSA-N,DDIZACCQHDMMQN,O=C1c2cccnc2C(O)N1C1CCCCC1,geom_drugs,True,batch3,-7.556898593902588,0.3539665937423706,0.2374802380800247,1.9695290327072144,3.2999603748321533,0.7715842127799988,1.0,1.0,1.0,0.0,2.548747539520264,0.0,0.0,1.759796977043152,0.3635941743850708,0.0,0.8500595688819885,0.0,0.0,2.0,25.0,4.0,2.0,0.0,0.1524650454521179,-7.556898593902588
DDWLFXSNTAMWNX-UHFFFAOYSA-O,DDWLFXSNTAMWNX,COc1ccccc1NC(=O)c1cc[n+](C)cc1,geom_drugs,True,batch3,-5.596431732177734,0.3124091327190399,2.8022210597991943,3.386504411697388,1.68843412399292,0.8138207793235779,1.0,0.8454599976539612,0.7222222089767456,1.0,2.052682876586914,0.0,0.0,3.623605251312256,0.3505310714244842,0.0,0.794348955154419,0.0,0.0,5.0,15.0,4.0,1.0,0.0,0.1932197958230972,-5.596431732177734
DDYKVZJUUPVTTG-UHFFFAOYSA-O,DDYKVZJUUPVTTG,c1ccc2c(c1)[NH2+]C1(CCCCCC1)n1c-2nc2ccccc21,geom_drugs,True,batch3,-5.668622016906738,0.2079117000102996,4.6684889793396,4.975754261016846,1.1382893323898315,1.0385090112686155,0.8428025841712952,0.6938678622245789,0.4347825944423675,2.0,1.7367510795593262,0.0,0.0320519506931304,5.214323043823242,0.0,0.1767753064632415,0.5209496021270752,0.0,0.0,3.0,11.0,2.0,1.0,0.0,0.2026042938232422,-5.668622016906738
DEBKOGNIISILTK-UHFFFAOYSA-O,DEBKOGNIISILTK,C[NH+]1CCC(OC(=O)c2cccc(Cl)c2)CC1,geom_drugs,True,batch3,-5.533530235290527,0.3229789733886719,0.1607043445110321,1.8928864002227783,3.338732481002808,0.8316559195518494,1.0,1.0,0.8823529481887817,0.0,2.2118947505950928,0.0,0.0273095611482858,1.0938944816589355,0.8104437589645386,0.0827775597572326,1.0,1.0,0.7779480814933777,8.0,23.0,3.0,2.0,0.0,0.1299915462732315,-5.533530235290527
DEBVWSPLNCZZIC-UHFFFAOYSA-N,DEBVWSPLNCZZIC,Oc1c(Br)cc(Cl)cc1C=Nc1ccccc1Br,geom_drugs,True,batch3,-5.204546451568604,0.2829453945159912,1.84843111038208,1.6926863193511963,2.5383756160736084,0.863111138343811,1.0,1.0,0.7777777910232544,1.0,1.826314806938172,0.0,0.0,3.711545944213867,0.5983161926269531,0.0,0.1974428296089172,0.0,0.0,1.0,18.0,2.0,1.0,0.0,0.1507768034934997,-5.204546451568604
DEISARMNOFFOON-UHFFFAOYSA-N,DEISARMNOFFOON,CC(C)C(=O)Nc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,-5.900679111480713,0.3773994147777557,1.061271071434021,1.3241535425186155,2.891979217529297,0.7476128935813904,1.0,1.0,0.9411764740943908,0.0,2.348755359649658,0.0,0.0092510832473635,3.9218151569366455,0.6715008020401001,0.0105380751192569,0.2981305718421936,0.0,0.0,1.0,22.0,3.0,1.0,0.0,0.1463207900524139,-5.900679111480713
DEJVDFMUCXKBMD-UHFFFAOYSA-N,DEJVDFMUCXKBMD,Fc1ccc(NC(=S)N2CCCc3ccccc32)cc1,geom_drugs,True,batch3,-4.467105865478516,0.2204313576221466,4.055682182312012,3.526763439178467,1.6105400323867798,0.904430091381073,0.8197116851806641,0.6707769632339478,0.5,1.0,2.0137641429901123,0.0,0.0,3.670670986175537,0.8266898393630981,0.0,0.2515842318534851,1.0,0.9526758790016174,5.0,12.0,2.0,2.0,0.0,0.1684890836477279,-4.467105865478516
DEYUGUMOVBRVJE-UHFFFAOYSA-N,DEYUGUMOVBRVJE,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccnc1,geom_drugs,True,batch3,-6.178830623626709,0.2831693291664123,4.160700798034668,4.481196403503418,0.922228991985321,0.8262365460395813,0.9073760509490968,0.8199369311332703,0.6000000238418579,1.0,1.984644055366516,0.0,0.0048777037300169,2.410435438156128,0.0,0.0114007014781236,0.5324483513832092,0.0,0.0,1.0,14.0,1.0,1.0,0.0,0.2580876648426056,-6.178830623626709
DFBSVCLRJJBHCK-UHFFFAOYSA-N,DFBSVCLRJJBHCK,Cc1ccc2c(Cl)c(C(=O)NC3CC3)sc2c1,geom_drugs,True,batch3,-5.654405117034912,0.329270601272583,0.5177895426750183,1.6204825639724731,3.420994281768799,0.8040716648101807,1.0,1.0,0.9411764740943908,0.0,2.295612335205078,0.0,0.0,3.182844877243042,0.4815193116664886,0.0,0.8290249109268188,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1144563928246498,-5.654405117034912
DFIAVYFHNNUKLR-LZYBPNLTSA-N,DFIAVYFHNNUKLR,Fc1cccc(Cl)c1/C=N/Nc1ccccn1,geom_drugs,True,batch3,-6.644669055938721,0.3669426739215851,1.71203875541687,3.323845863342285,2.3196637630462646,0.7430250644683838,1.0,0.905859649181366,0.8235294222831726,1.0,2.068084716796875,0.0,0.0,5.203963279724121,0.0338651053607463,0.0,0.4969595372676849,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1820915937423706,-6.644669055938721
DFMCRUCOXYLFMY-UHFFFAOYSA-N,DFMCRUCOXYLFMY,CNC(=S)Nc1ccc2nc(C)c(C)nc2c1,geom_drugs,True,batch3,-6.048235893249512,0.3163950443267822,0.7126834988594055,1.856940507888794,3.3397998809814453,0.7943512797355652,1.0,0.9929835200309752,0.8823529481887817,2.0,2.0433735847473145,0.0,0.0,5.157469749450684,0.1870858669281005,0.0,0.6725773811340332,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1535501033067703,-6.048235893249512
DFNQCAZXMFUWAM-UHFFFAOYSA-O,DFNQCAZXMFUWAM,O=C(OC1C[NH+]2CCC1CC2)c1cccc(Cl)c1,geom_drugs,True,batch3,-6.249015808105469,0.3378486335277557,0.8181756138801575,2.4605066776275635,3.064643859863281,0.8536487221717834,1.0,1.0,0.9444444179534912,0.0,2.292155265808105,0.0,0.0888305678963661,3.50055193901062,0.4483423233032226,0.090859442949295,1.0,0.0,0.0,4.0,26.0,3.0,2.0,0.0,0.1900021582841873,-6.249015808105469
DFTAAYUSFSEGNP-UHFFFAOYSA-N,DFTAAYUSFSEGNP,O=C1NC(c2ccccc2)=CC(c2ccccc2)N1,geom_drugs,True,batch3,-5.851837635040283,0.294369488954544,3.614908218383789,2.959124565124512,1.4144643545150757,0.8319140076637268,0.9328991174697876,0.8454599976539612,0.5263158082962036,1.0,1.9681910276412964,0.0,0.0235914718359708,4.736253261566162,0.421904593706131,0.0425595343112945,0.2684409320354461,0.0,0.0,4.0,16.0,1.0,2.0,0.0,0.1637619733810424,-5.851837635040283
DGCGMYNLCDVYMB-UHFFFAOYSA-N,DGCGMYNLCDVYMB,CC1CCN(Cc2c[nH]c3ccccc23)CC1,geom_drugs,True,batch3,-6.046802043914795,0.3713317811489105,1.657936692237854,2.9235775470733643,2.764143228530884,0.8283010721206665,1.0,1.0,0.7647058963775635,0.0,2.317997455596924,0.0,0.1300553679466247,3.6736462116241455,0.4427671134471893,0.1375579684972763,0.982047975063324,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.17300546169281,-6.046802043914795
DGCVBXTWMCFMKR-UHFFFAOYSA-N,DGCVBXTWMCFMKR,O=C(NC1CCCc2ccccc21)C1CCCC1,geom_drugs,True,batch3,-5.2318925857543945,0.2766649723052978,3.378071546554565,2.6671154499053955,1.6559287309646606,0.8763010501861572,1.0,0.9751774072647096,0.6111111044883728,1.0,1.970979928970337,0.0,0.0,1.1977814435958862,0.7994175553321838,0.0,1.0,1.0,0.9756283164024352,7.0,21.0,2.0,1.0,0.0,0.1650340408086776,-5.2318925857543945
DGDHJLWUOXGJCM-UHFFFAOYSA-N,DGDHJLWUOXGJCM,N#CCCC12CCCCC1=Nc1ccccc12,geom_drugs,True,batch3,-6.321938514709473,0.3280058801174164,2.4005422592163086,3.70119571685791,2.640993356704712,0.7922007441520691,1.0,1.0,0.8823529481887817,1.0,1.808588981628418,0.0,0.0,5.0543532371521,0.1205584332346916,0.0,0.5315577983856201,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.469354897737503,-6.321938514709473
DGRUSQDROUHISB-UHFFFAOYSA-N,DGRUSQDROUHISB,O=C1CNC(c2ccccc2Cl)c2cc(Br)ccc2N1,geom_drugs,True,batch3,-5.1252970695495605,0.1999817937612533,4.60174036026001,4.60488224029541,0.958857238292694,0.920774221420288,0.758636474609375,0.6971408128738403,0.449999988079071,1.0,1.9681918621063232,0.0,0.0,5.8578057289123535,0.298224538564682,0.0,0.2361716330051422,0.0,0.0,4.0,10.0,1.0,1.0,0.0,0.1812629401683807,-5.1252970695495605
DHGLVPJIAJCZNX-UHFFFAOYSA-N,DHGLVPJIAJCZNX,O=C1c2ccccc2C(=O)C1(CO)c1ccccc1,geom_drugs,True,batch3,-4.389147758483887,0.2974093556404114,4.3790059089660645,5.289220333099365,1.9599826335906985,0.8106953501701355,0.9313339591026306,0.7935730814933777,0.5789473652839661,1.0,1.9180655479431152,0.0,0.0,4.265839099884033,0.614510715007782,0.0,1.0,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1411074995994568,-4.389147758483887
DHRKOJGGANVYPS-UHFFFAOYSA-N,DHRKOJGGANVYPS,CC1=CC(C)(C)n2c(O)c(N=N)c3cc(C)cc1c32,geom_drugs,True,batch3,-3.8521087169647217,0.1582696735858917,6.273462772369385,6.101274967193604,0.4326216578483581,0.8596989512443542,0.4943504333496094,0.3510026037693023,0.2631579041481018,1.0,1.4836626052856443,0.0,0.0,4.9083170890808105,0.0,0.0,1.0,0.0,0.0,2.0,8.0,2.0,1.0,0.0114166662096977,0.5692528486251831,-3.8521087169647217
DHXWVWPVLLJSRG-UHFFFAOYSA-N,DHXWVWPVLLJSRG,c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2,geom_drugs,True,batch3,-6.129168510437012,0.263889729976654,4.020787239074707,4.320507049560547,1.1949865818023682,0.8826379776000977,1.0,1.0,0.6315789222717285,2.0,1.9501668214797967,0.0,0.0,3.276491641998291,0.6249925494194031,0.0,1.0,0.0,0.0,3.0,22.0,2.0,1.0,0.0,0.0892317742109298,-6.129168510437012
DIHZRSIYRBANNR-UHFFFAOYSA-N,DIHZRSIYRBANNR,CC(C)NC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch3,-4.334506034851074,0.2197240740060806,4.640618324279785,5.670577526092529,2.1353704929351807,0.9187670350074768,0.8071434497833252,0.6022999882698059,0.4000000059604645,1.0,2.026419162750244,0.0,0.0156165491789579,4.3951029777526855,0.0,0.0446362420916557,0.557694673538208,0.0,0.0,3.0,14.0,3.0,1.0,0.0,0.1341175138950348,-4.334506034851074
DIJQLFUUDNHTBF-LZYBPNLTSA-N,DIJQLFUUDNHTBF,Fc1ccc(N/N=C/c2cccnc2)c(F)c1,geom_drugs,True,batch3,-6.020971775054932,0.405466228723526,0.3233141601085663,1.8994019031524656,3.4146223068237305,0.7064659595489502,1.0,1.0,0.9411764740943908,0.0,2.3343734741210938,0.0,0.0,3.2821030616760254,0.1265064775943756,0.0,0.2572256028652191,0.0,0.0,4.0,19.0,3.0,0.0,0.0,0.1538421660661697,-6.020971775054932
DIWSPKIMFUUJKL-UHFFFAOYSA-O,DIWSPKIMFUUJKL,COc1cc2c(cc1OC)C1(CCCCC1)C[NH+](C)C2,geom_drugs,True,batch3,-5.799800395965576,0.2877542674541473,3.395163059234619,4.0057525634765625,1.825026154518128,0.9975913763046264,1.0,0.9970521926879884,0.6000000238418579,0.0,2.1951980590820312,0.0,0.0706488490104675,4.697547912597656,0.5961685180664062,0.1237649396061897,1.0,0.0,0.0,6.0,20.0,2.0,3.0,0.0,0.1259458065032959,-5.799800395965576
DJCSUOPYXMFZQB-UHFFFAOYSA-N,DJCSUOPYXMFZQB,O=C1CN2C(=N1)N(Cc1ccccc1)c1ccccc12,geom_drugs,True,batch3,-6.339733600616455,0.2977167665958404,4.143612384796143,4.062012195587158,0.9597737193107604,0.8448745608329773,1.0,0.94516521692276,0.550000011920929,1.0,1.8917187452316284,0.0,0.0110102342441678,5.638713836669922,0.4329849183559418,0.0486989058554172,0.5989394783973694,0.0,0.0,3.0,18.0,1.0,0.0,0.0,0.1636698991060257,-6.339733600616455
DJRKCQFSAXVEED-UHFFFAOYSA-N,DJRKCQFSAXVEED,O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch3,-3.25639009475708,0.2893120050430298,3.708375930786133,2.704378843307495,2.077185869216919,0.7848315238952637,0.782804548740387,0.3469339311122894,0.5882353186607361,0.0,2.785712957382202,0.0,0.0,2.999805927276612,0.6682114601135254,0.0,0.1941003948450088,0.0,0.0,4.0,6.0,4.0,1.0,0.0,0.1437849849462509,-3.25639009475708
DJRQMZXJZGHKRU-UHFFFAOYSA-N,DJRQMZXJZGHKRU,Cc1ccccc1C(=O)Nn1c(C)ccc1C,geom_drugs,True,batch3,-5.49721097946167,0.3240121304988861,2.971449851989746,1.98694908618927,1.9100743532180784,0.7975627183914185,1.0,0.8454599976539612,0.7058823704719543,1.0,2.0586462020874023,0.0,0.0,2.011218786239624,0.658302903175354,0.0,0.43170166015625,1.0,0.9115055799484252,10.0,16.0,3.0,0.0,0.0,0.1760314255952835,-5.49721097946167
DJTQMRXQQPLVCR-UHFFFAOYSA-N,DJTQMRXQQPLVCR,O=[n+]1c2c(n([O-])c3cc(F)c(F)cc31)CCCC2,geom_drugs,True,batch3,-6.039587497711182,0.2889333069324493,4.243812561035156,5.216707229614258,2.011063814163208,0.7370322346687317,0.657294750213623,0.5957990884780884,0.5,1.0,1.762364625930786,0.0,0.0063178390264511,6.379530906677246,0.0891697034239769,0.1582029610872268,0.5845693349838257,0.0,0.0,1.0,10.0,1.0,1.0,0.0,0.2100632488727569,-6.039587497711182
DKHCFANBOVDBOK-UHFFFAOYSA-N,DKHCFANBOVDBOK,Cc1nc2c(Br)c3nc(C(F)(F)F)[nH]c3c(Br)c2[nH]1,geom_drugs,True,batch3,-4.338078498840332,0.24544258415699,4.591795921325684,5.090930461883545,1.5412455797195437,0.7944372892379761,0.6697560548782349,0.5208212733268738,0.5263158082962036,1.0,1.9921135902404783,0.0,0.003717130748555,1.852442979812622,0.2067481577396392,0.0117057105526328,0.7545852065086365,0.0,0.0,1.0,7.0,2.0,1.0,0.0,0.1301323473453521,-4.338078498840332
DKPYHOFJAQLXLH-UHFFFAOYSA-N,DKPYHOFJAQLXLH,CC(=O)N1CCN=C1SCc1ccccc1Cl,geom_drugs,True,batch3,-5.92483377456665,0.3184417188167572,1.643244981765747,3.0751712322235107,2.630977869033813,0.8218781352043152,1.0,1.0,0.9411764740943908,1.0,2.00501561164856,0.0,0.0254815649241209,4.698142051696777,0.2532874345779419,0.0893186256289482,1.0,0.0,0.0,6.0,18.0,3.0,0.0,0.0,0.2294758260250091,-5.92483377456665
DKRBJCJLHMNGJG-UHFFFAOYSA-N,DKRBJCJLHMNGJG,Cc1cccc(NS(=O)(=O)c2ccccc2)n1,geom_drugs,True,batch3,-6.061654567718506,0.3574806451797485,0.7354586720466614,1.3598155975341797,2.927663326263428,0.7671684622764587,1.0,0.9670400023460388,0.9411764740943908,0.0,2.4218764305114746,0.0,0.0,1.9597954750061035,0.1063955575227737,0.0,0.8548750877380371,0.0,0.0,2.0,17.0,4.0,1.0,0.0,0.1447426527738571,-6.061654567718506
DLALSZUJBMNOHZ-UHFFFAOYSA-N,DLALSZUJBMNOHZ,O=C1Nc2ccccc2SC1c1ccccc1,geom_drugs,True,batch3,-7.3295817375183105,0.3635772168636322,1.0482817888259888,1.2474842071533203,2.945302724838257,0.7595698833465576,1.0,1.0,0.9411764740943908,0.0,2.158568382263184,0.0,0.0,2.0538928508758545,0.2932667732238769,0.0,0.4906383454799652,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.2295519262552261,-7.3295817375183105
DLBJFXIPEFDCND-UHFFFAOYSA-N,DLBJFXIPEFDCND,CC(C)NC(=O)c1ccccc1-c1ccccc1,geom_drugs,True,batch3,-4.242693901062012,0.1945126205682754,4.694976329803467,5.13953971862793,1.3757176399230957,0.8506953120231628,0.6201061010360718,0.6201061010360718,0.3888888955116272,1.0,1.8460191488265991,0.0,0.0,5.517733097076416,0.2305687367916107,0.0,0.6376503705978394,0.0,0.0,1.0,11.0,0.0,0.0,0.0,0.2460460066795349,-4.242693901062012
DLFLWVAVRSGQEN-UHFFFAOYSA-N,DLFLWVAVRSGQEN,Cc1nc(C)c(C(=O)Nc2cccc(Cl)c2)o1,geom_drugs,True,batch3,-5.057441711425781,0.3148304522037506,3.755826950073242,3.891106605529785,0.8864935040473938,0.7614337205886841,0.85101318359375,0.7076653242111206,0.5882353186607361,1.0,2.0764260292053223,0.0,0.0,4.619839191436768,0.3505565226078033,0.0,0.260333389043808,0.0,0.0,6.0,12.0,2.0,2.0,0.0,0.1704867929220199,-5.057441711425781
DLHGUNPTGONJRD-UHFFFAOYSA-N,DLHGUNPTGONJRD,O=C(NCc1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch3,-5.665367126464844,0.3554238975048065,0.8933109045028687,2.3827004432678223,2.9133760929107666,0.769749104976654,1.0,1.0,0.8823529481887817,0.0,2.3131542205810547,0.0,0.0,3.434317827224731,0.0,0.0,0.6261712908744812,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.1302467137575149,-5.665367126464844
DLRLLFLHKVWOFJ-UHFFFAOYSA-N,DLRLLFLHKVWOFJ,O=C(Nc1cccnc1)c1cc(F)cc(F)c1,geom_drugs,True,batch3,-4.647313594818115,0.3723624348640442,3.5379116535186768,4.089964389801025,1.3314343690872192,0.6913835406303406,0.8249495625495911,0.6201061010360718,0.5882353186607361,0.0,2.489370346069336,0.0,0.0,4.386319160461426,0.2256705164909362,0.0,0.4207439124584198,0.0,0.0,4.0,11.0,3.0,1.0,0.0,0.1203022748231887,-4.647313594818115
DMJXLYWDORKYNG-UHFFFAOYSA-N,DMJXLYWDORKYNG,O=C(c1cccc2cccc(O)c12)N1CCCCC1,geom_drugs,True,batch3,-5.079266548156738,0.2847751677036285,4.209285736083984,5.249971866607666,2.003854751586914,0.8561146855354309,0.9928765296936036,0.8754721879959106,0.5263158082962036,1.0,1.607774257659912,0.0,0.0,5.9959259033203125,0.0,0.0,1.0,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1349821239709854,-5.079266548156738
DMKUAHZWYFICLN-UHFFFAOYSA-N,DMKUAHZWYFICLN,Cc1cc(N2CCCCC2)c(F)cc1[N+](=O)[O-],geom_drugs,True,batch3,-6.640260696411133,0.3554010987281799,1.8643842935562127,1.3127530813217163,2.500600814819336,0.769777774810791,1.0,1.0,0.8235294222831726,0.0,2.3006396293640137,0.0,0.0,3.1893978118896484,0.7030966281890869,0.0,0.6271341443061829,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.1412512063980102,-6.640260696411133
DMXKEAYPZQASHQ-UHFFFAOYSA-N,DMXKEAYPZQASHQ,O=S(=O)(c1cnc[nH]1)N1CCc2ccccc21,geom_drugs,True,batch3,-5.449323177337647,0.3700155913829803,3.001372098922729,4.24801778793335,2.603492498397827,0.7392114400863647,1.0,0.7976417541503906,0.7058823704719543,1.0,1.9548494815826416,0.0,0.0,4.60593318939209,0.3511758744716644,0.0,0.927751362323761,0.0,0.0,4.0,15.0,3.0,0.0,0.0606000013649463,0.328260213136673,-5.449323177337647
DMZLXOSAELJSPD-UHFFFAOYSA-N,DMZLXOSAELJSPD,Fc1ccc(NC(=S)N2CCOCC2)cc1Cl,geom_drugs,True,batch3,-5.010688781738281,0.2882943749427795,3.393759727478028,2.455437660217285,0.7873135209083557,0.7984802722930908,0.8198318481445312,0.7323927283287048,0.5882353186607361,0.0,2.135559320449829,0.0,0.0,3.883544445037842,0.653874933719635,0.0,0.2306355237960815,0.0,0.0,3.0,12.0,1.0,2.0,0.0,0.1717324554920196,-5.010688781738281
DNAHPFKQGFXFPW-UHFFFAOYSA-N,DNAHPFKQGFXFPW,CN1CCN(C(=S)Nc2cccc(Cl)c2)CC1,geom_drugs,True,batch3,-5.721831321716309,0.3496823906898498,0.7092443704605103,1.3673499822616575,3.347606420516968,0.8525018095970154,1.0,1.0,0.8823529481887817,0.0,2.1784780025482178,0.0,0.1137464269995689,4.111266613006592,0.4945943057537079,0.1399903297424316,1.0,0.0,0.0,5.0,20.0,3.0,3.0,0.0,0.2137349545955658,-5.721831321716309
DNJQZFVRHFZBNW-UHFFFAOYSA-N,DNJQZFVRHFZBNW,CC(=O)NCc1c(Cl)cccc1-n1cccc1,geom_drugs,True,batch3,-4.889798641204834,0.2765149772167206,4.38106107711792,4.716920375823975,1.128680944442749,0.7925161123275757,0.7949843406677246,0.6719930768013,0.529411792755127,1.0,1.8786756992340088,0.0,0.0,5.615026950836182,0.5266410112380981,0.0,1.0,0.0,0.0,5.0,13.0,2.0,2.0,0.0,0.1892428547143936,-4.889798641204834
DNMCCXFLTURVLK-VAWYXSNFSA-N,DNMCCXFLTURVLK,O=S(=O)(/C=C/c1ccccc1)c1ccccc1,geom_drugs,True,batch3,-6.311434268951416,0.3481217920780182,1.0725847482681274,1.1483771800994873,2.8156769275665283,0.7790107727050781,1.0,1.0,0.8235294222831726,0.0,2.3771393299102783,0.0,0.0,2.3132643699646,0.9257767200469972,0.0,0.8220198154449463,0.0,0.0,7.0,19.0,2.0,0.0,0.0,0.122587613761425,-6.311434268951416
DNVJXIFJZBUYNV-UHFFFAOYSA-N,DNVJXIFJZBUYNV,O=C(Nc1cccc2ccccc12)N1CC=CCC1,geom_drugs,True,batch3,-5.599878311157227,0.3081810772418976,2.825484275817871,3.9763340950012207,2.105501413345337,0.8509247303009033,1.0,0.9970521926879884,0.6842105388641357,0.0,2.4335923194885254,0.0,0.0196029972285032,2.580441236495972,0.0,0.0431547686457634,0.7439137697219849,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1621834635734558,-5.599878311157227
DNXHEGUUPJUMQT-CBZIJGRNSA-N,DNXHEGUUPJUMQT,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O,geom_drugs,True,batch3,-6.209803581237793,0.2648293972015381,2.607708692550659,1.9536528587341309,1.999823808670044,0.9421648979187012,1.0,1.0,0.75,0.0,2.246988773345948,0.0,0.0,7.998225212097168,0.6320074200630188,0.0,0.2812734842300415,0.0,0.0,10.0,30.0,1.0,0.0,0.0,0.2223171293735504,-6.209803581237793
DNXNPMDUDGUXOB-UHFFFAOYSA-N,DNXNPMDUDGUXOB,Clc1ccc2c(N3CCNCC3)ccnc2c1,geom_drugs,True,batch3,-5.990032196044922,0.3254987001419067,3.953425645828247,3.067821502685547,0.9315508008003236,0.7857778072357178,0.795104444026947,0.7076653242111206,0.529411792755127,1.0,1.764591097831726,0.0,0.0974186733365058,4.5606465339660645,0.6032958626747131,0.1547572463750839,0.3430153131484985,0.0,0.0,2.0,12.0,1.0,2.0,0.0,0.2602058947086334,-5.990032196044922
DOIROWCMMQCOMP-UHFFFAOYSA-N,DOIROWCMMQCOMP,CNC(=O)c1cc2ncc(C(F)(F)F)cc2s1,geom_drugs,True,batch3,-6.117441654205322,0.4040141105651855,0.8060455322265625,2.122999429702759,2.9158716201782227,0.6990107297897339,1.0,0.8430278301239014,0.8823529481887817,1.0,1.8858392238616943,0.0,0.007032155059278,4.642012119293213,0.372884601354599,0.0118265002965927,0.756986677646637,1.0,0.989615797996521,6.0,14.0,3.0,1.0,0.0,0.1306541860103607,-6.117441654205322
DOPQIXFYZWGPJF-UHFFFAOYSA-N,DOPQIXFYZWGPJF,CC1=CC(C)(C)N=C(Nc2ccc(C)cc2)S1,geom_drugs,True,batch3,-5.575376033782959,0.3474965095520019,2.5473105907440186,2.0211031436920166,2.514636516571045,0.8490896224975586,1.0,0.8454599976539612,0.7058823704719543,0.0,2.270474910736084,0.0,0.1047110483050346,3.541081428527832,0.3705394268035888,0.1078011915087699,0.3796862065792084,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.1652678251266479,-5.575376033782959
DOVWXXSLEZPEOO-UHFFFAOYSA-N,DOVWXXSLEZPEOO,c1cc2c3c(cccc3c1)C(N1CCCCCC1)=N2,geom_drugs,True,batch3,-7.230656147003174,0.342941403388977,3.803443193435669,4.110099315643311,1.3229472637176514,0.8650895953178406,1.0,1.0,0.6315789222717285,1.0,2.0606822967529297,0.0,0.1355152130126953,4.017617702484131,0.4905634820461273,0.1601656526327133,1.0,0.0,0.0,3.0,23.0,2.0,0.0,0.0,0.1327106058597564,-7.230656147003174
DOWACLMMUHCCBK-UHFFFAOYSA-N,DOWACLMMUHCCBK,O=C(Nc1ccncc1)c1cc(F)cc(F)c1,geom_drugs,True,batch3,-4.825850963592529,0.416066974401474,1.7538191080093384,1.147885799407959,2.232738256454468,0.6914695501327515,1.0,0.9670400023460388,0.8235294222831726,0.0,2.433502197265625,0.0,0.0,1.6479004621505735,0.5774226784706116,0.0,0.5073258876800537,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.1283838450908661,-4.825850963592529
DOXLNMCPYVRQBU-UHFFFAOYSA-N,DOXLNMCPYVRQBU,Cc1nn(C(C)(C)C)c(N)c1-c1ccccc1,geom_drugs,True,batch3,-5.194183349609375,0.2556763887405395,4.437398910522461,5.014115333557129,1.728426218032837,0.8314839005470276,0.8195165395736694,0.8195165395736694,0.529411792755127,1.0,1.7680543661117554,0.0,0.0,5.668983936309815,0.0,0.0,0.0568895153701305,0.0,0.0,3.0,15.0,0.0,1.0,0.0,0.1338880360126495,-5.194183349609375
DOXOAHBMIXAJAL-UHFFFAOYSA-N,DOXOAHBMIXAJAL,c1coc(CNC2C3CC4CC(C3)CC2C4)c1,geom_drugs,True,batch3,-6.678947448730469,0.3681544959545135,1.6103432178497314,3.111631155014038,2.51450514793396,0.821992814540863,1.0,1.0,0.9411764740943908,0.0,2.154545307159424,0.0,0.1139004975557327,3.5754551887512207,0.4311476647853851,0.117986112833023,1.0,0.0,0.0,11.0,32.0,2.0,2.0,0.0,0.1402038037776947,-6.678947448730469
DPSPPJIUMHPXMA-UHFFFAOYSA-N,DPSPPJIUMHPXMA,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,geom_drugs,True,batch3,-3.4054417610168457,0.2809479534626007,4.31687593460083,3.357602596282959,1.4459668397903442,0.7932329773902893,0.7236791849136353,0.468513935804367,0.5263158082962036,0.0,2.1860294342041016,0.0,0.0284376293420791,1.8263983726501465,0.3108173012733459,0.0455772466957569,0.8211263418197632,0.0,0.0,2.0,7.0,4.0,2.0,0.0,0.1277494430541992,-3.4054417610168457
DPUUYNGMSOUYKR-UHFFFAOYSA-O,DPUUYNGMSOUYKR,C[NH+](C)CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch3,-3.7047195434570312,0.2431673407554626,4.46412992477417,4.566976070404053,1.0584604740142822,0.986724019050598,0.8549617528915405,0.6501182317733765,0.4285714328289032,0.0,2.312042474746704,0.0,0.0493806079030036,2.0890042781829834,0.0,0.1344621777534485,1.0,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.1401849389076233,-3.7047195434570312
DQIKQVXPIGLXOK-UHFFFAOYSA-N,DQIKQVXPIGLXOK,C=CC(=O)NN(C)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,-6.16754674911499,0.3512047827243805,1.428083062171936,2.864221334457397,3.008760452270508,0.7756845951080322,1.0,0.9589627385139464,0.7777777910232544,0.0,2.3149936199188232,0.0,0.0010588747682049,5.86967134475708,0.1471043825149536,0.0125804040580987,0.5071856379508972,0.0,0.0,4.0,18.0,4.0,0.0,0.0,0.1914349794387817,-6.16754674911499
DRGPKDLRGIADCN-UHFFFAOYSA-O,DRGPKDLRGIADCN,CC1(C)CC(=O)C2=C(C1)[NH2+]c1ccccc1N=C2,geom_drugs,True,batch3,-7.682927131652832,0.3495176136493683,3.243208646774292,4.053763389587402,1.972502589225769,0.8270107507705688,1.0,0.86733478307724,0.6666666865348816,2.0,1.7646360397338867,0.0,0.1241897717118263,4.181182861328125,0.3192837834358215,0.1579835414886474,1.0,0.0,0.0,4.0,15.0,2.0,2.0,0.0,0.1955825239419937,-7.682927131652832
DRJRWZOTTPMALU-UHFFFAOYSA-N,DRJRWZOTTPMALU,Nc1n[nH]c2c1C1(CCCCC1)Cc1ccccc1-2,geom_drugs,True,batch3,-5.637639045715332,0.2529981434345245,4.496651649475098,5.052247047424316,1.461410403251648,0.869792103767395,0.8932783007621765,0.8932783007621765,0.5263158082962036,1.0,1.7169908285140991,0.0,0.0,5.56155252456665,0.0,0.0,0.6909201145172119,0.0,0.0,2.0,16.0,0.0,0.0,0.0,0.1347418874502182,-5.637639045715332
DSHFAHWNXUUZKD-UHFFFAOYSA-O,DSHFAHWNXUUZKD,C1=C(c2cccc3ccccc23)[NH+]2CCN=C2S1,geom_drugs,True,batch3,-5.355599403381348,0.3534287512302398,3.216808557510376,2.26070499420166,1.8780266046524048,0.8035842180252075,1.0,0.7716982960700989,0.6111111044883728,0.0,2.3017144203186035,0.0,0.0529051423072814,2.629494428634644,0.0,0.1147799640893936,0.4254294633865356,0.0,0.0,3.0,14.0,2.0,0.0,0.0,0.1239903420209884,-5.355599403381348
DSKYZNPULHCTAN-UHFFFAOYSA-N,DSKYZNPULHCTAN,Fc1ccc(NC(=S)NCc2cccs2)cc1,geom_drugs,True,batch3,-4.815045356750488,0.3180387616157532,4.338723659515381,3.705745935440064,0.2485571354627609,0.7929175496101379,0.9222845435142516,0.5722878575325012,0.5882353186607361,0.0,2.146660804748535,0.0,0.0,4.235281467437744,0.4308167397975921,0.0,0.835760235786438,0.0,0.0,5.0,11.0,2.0,2.0,0.0,1.0,-4.815045356750488
DSLKZOZKZHXIRE-HJWRWDBZSA-N,DSLKZOZKZHXIRE,COc1ccccc1NC(=O)/C=C\c1ccco1,geom_drugs,True,batch3,-5.154318809509277,0.3362666964530945,2.349138259887696,3.6362810134887695,2.635464191436768,0.794523298740387,1.0,0.8195165395736694,0.7222222089767456,0.0,2.1126708984375,0.0,0.0,3.325373649597168,0.4345165193080902,0.0,0.4137557744979858,0.0,0.0,5.0,15.0,4.0,3.0,0.0,0.2020789235830307,-5.154318809509277
DSNJWBWIHZBKBY-UHFFFAOYSA-O,DSNJWBWIHZBKBY,Cc1ccc(C23CC4CC(CC(C[NH3+])(C4)C2)C3)cc1,geom_drugs,True,batch3,-7.037866115570068,0.3269915282726288,1.4197402000427246,2.8323802947998047,2.97098970413208,0.9535483717918396,1.0,1.0,0.7894737124443054,0.0,2.2679505348205566,0.0,0.1434561163187027,3.262701988220215,0.657324492931366,0.1435971856117248,0.8342352509498596,0.0,0.0,12.0,32.0,1.0,1.0,0.0,0.1858391761779785,-7.037866115570068
DSRZSUVDGCYFCT-UHFFFAOYSA-N,DSRZSUVDGCYFCT,Cc1ccc(NC2=Nc3ccccc3CC2)cc1,geom_drugs,True,batch3,-6.339562892913818,0.3067857623100281,1.9907243251800537,3.092456817626953,2.9394609928131104,0.8221648931503296,1.0,1.0,0.7222222089767456,1.0,2.022015333175659,0.0,0.0,3.347651481628418,0.5644555687904358,0.0,1.0,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1439654529094696,-6.339562892913818
DTMKUBHKJFHWAC-UHFFFAOYSA-N,DTMKUBHKJFHWAC,CCn1ncc(Br)c1C(=O)Nc1cccc(F)c1,geom_drugs,True,batch3,-5.5188188552856445,0.2957604825496673,3.147027492523194,3.407887935638428,1.3903274536132812,0.8068243861198425,0.9138299822807312,0.7704821825027466,0.6111111044883728,1.0,2.03360366821289,0.0,0.0,3.961793184280396,0.4308816492557525,0.0,0.4008977711200714,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.1367871314287185,-5.5188188552856445
DTQVSLRQCBCDCV-NTMALXAHSA-N,DTQVSLRQCBCDCV,O=C1Nc2ccccc2/C1=C/C(=O)c1cccs1,geom_drugs,True,batch3,-5.999415397644043,0.3295857012271881,3.856681346893311,4.389414310455322,1.8358216285705569,0.7698351144790649,0.9369208812713624,0.7935730814933777,0.6111111044883728,1.0,1.872018575668335,0.0,0.0,4.209963321685791,0.3611260950565338,0.0,0.6388747692108154,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.1595137119293213,-5.999415397644043
DTUPPQJARLKFDB-UHFFFAOYSA-N,DTUPPQJARLKFDB,c1cc(CNc2ccc3c(c2)OCO3)ccn1,geom_drugs,True,batch3,-6.228034973144531,0.3868424892425537,1.539498209953308,1.618876814842224,2.7946717739105225,0.7314408421516418,1.0,0.9192217588424684,0.7647058963775635,1.0,1.7635825872421265,0.0,0.0235693529248237,6.036228656768799,0.406642347574234,0.1760900616645813,0.3559562861919403,0.0,0.0,6.0,17.0,3.0,3.0,0.0,0.1185840740799903,-6.228034973144531
DTXLZUWSIVWRQA-UHFFFAOYSA-N,DTXLZUWSIVWRQA,CC1(C)Cc2c(sc3[nH]c(=S)[nH]c(=O)c23)CO1,geom_drugs,True,batch3,-6.720792770385742,0.3483233153820038,0.9504797458648682,2.538106203079224,3.005258083343506,0.7787526845932007,1.0,0.86733478307724,0.9411764740943908,0.0,2.1893539428710938,0.0,0.0,2.825578689575196,0.0,0.0,0.6569048166275024,2.0,1.0633031129837036,8.0,14.0,4.0,2.0,0.0,0.1566842496395111,-6.720792770385742
DUGOZIWVEXMGBE-UHFFFAOYSA-O,DUGOZIWVEXMGBE,COC(=O)C(c1ccccc1)C1CCCC[NH2+]1,geom_drugs,True,batch3,-5.907270908355713,0.3075535893440246,2.944495439529419,3.920725345611572,1.8596190214157104,0.8320860266685486,1.0,0.8454599976539612,0.7058823704719543,1.0,2.0444257259368896,0.0,0.0158495493233203,5.199522018432617,0.067660167813301,0.086125910282135,0.2154202759265899,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.2150011211633682,-5.907270908355713
DUVCZACXAHCUHM-GHXNOFRVSA-N,DUVCZACXAHCUHM,Cc1cccc2c1CC(C)(C)N/C2=C\C(N)=O,geom_drugs,True,batch3,-6.190842151641846,0.3138766288757324,3.505234241485596,2.8597984313964844,1.9738478660583496,0.8116989135742188,1.0,0.9711086750030518,0.6470588445663452,1.0,1.8167163133621216,0.0,0.0,6.19724702835083,0.3268455564975738,0.0,0.1818413138389587,0.0,0.0,7.0,19.0,1.0,1.0,0.0,0.1691704839468002,-6.190842151641846
DUXLNISLXJUITQ-UHFFFAOYSA-N,DUXLNISLXJUITQ,Cc1ccc(NC(=O)Cn2cccc2)cc1C,geom_drugs,True,batch3,-5.514151096343994,0.3351576030254364,2.601121187210083,3.65497088432312,1.853086948394776,0.7960143089294434,1.0,0.8973469734191895,0.6470588445663452,0.0,2.1026554107666016,0.0,0.0,3.958318710327149,0.4085254967212677,0.0,0.3856831789016723,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.1253967583179474,-5.514151096343994
DUYWOVIZBIZDTQ-UHFFFAOYSA-N,DUYWOVIZBIZDTQ,O=C(Nc1ccccc1Cl)c1ccc(Cl)cc1Cl,geom_drugs,True,batch3,-6.333384037017822,0.3108510673046112,0.4153995811939239,1.4860411882400513,3.3192126750946045,0.8313978314399719,1.0,1.0,0.9444444179534912,0.0,2.312541961669922,0.0,0.0,1.695981740951538,0.3868258595466614,0.0,0.7874459028244019,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.2592377364635467,-6.333384037017822
DVASNQYQOZHAJN-UHFFFAOYSA-N,DVASNQYQOZHAJN,CCC(O)(c1ccccc1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-6.490743160247803,0.2743402421474457,3.113607883453369,4.241777420043945,2.0817997455596924,0.8870251178741455,1.0,0.9715290665626526,0.6499999761581421,1.0,2.080798387527466,0.0,0.0050696404650807,2.819915771484375,0.0,0.0105121647939085,0.7666482329368591,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.454756885766983,-6.490743160247803
DVMSICPLFFAWJD-UHFFFAOYSA-N,DVMSICPLFFAWJD,CCNC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch3,-4.001747131347656,0.2131283432245254,4.8680596351623535,5.866541862487793,2.0784811973571777,0.8575196862220764,0.6814947724342346,0.4766512811183929,0.3684210479259491,1.0,2.0231549739837646,0.0,0.0154206352308392,4.405009269714356,0.0,0.044339045882225,0.5183912515640259,0.0,0.0,0.0,11.0,3.0,1.0,0.0,0.1189211308956146,-4.001747131347656
DVZJMOAGWCDCSM-UHFFFAOYSA-N,DVZJMOAGWCDCSM,CC1CCC2(CC1)NC(=S)N(c1ccccc1)N2,geom_drugs,True,batch3,-6.437833309173584,0.2749262750148773,3.0440618991851807,2.624424695968628,2.011339902877808,0.8802294135093689,1.0,0.9751774072647096,0.6666666865348816,1.0,1.9143441915512085,0.0,0.0,3.319716691970825,0.6865285634994507,0.0,0.5817127823829651,1.0,0.3799424469470978,6.0,21.0,3.0,1.0,0.0,0.1647330373525619,-6.437833309173584
DWDWGUDBLLNHNQ-UHFFFAOYSA-N,DWDWGUDBLLNHNQ,Cc1ccc(Cl)cc1NC(=S)N1CCCCCC1,geom_drugs,True,batch3,-5.315493106842041,0.2693127691745758,3.765338897705078,4.757371425628662,1.833256840705872,0.9243297576904296,1.0,0.8276538848876953,0.5555555820465088,0.0,2.1875483989715576,0.0,0.0,4.138676643371582,0.260848194360733,0.0,0.7487738132476807,0.0,0.0,7.0,19.0,2.0,1.0,0.0,0.136601835489273,-5.315493106842041
DWJWWZSAYOTJGO-WQLSENKSSA-N,DWJWWZSAYOTJGO,Cc1ccc(/C=C2\C(=O)Nc3ccccc32)o1,geom_drugs,True,batch3,-6.311010360717773,0.3807522356510162,2.270211696624756,3.65108060836792,2.467327117919922,0.7257347702980042,1.0,0.8932783007621765,0.7647058963775635,1.0,1.8385831117630005,0.0,0.0,3.5693092346191406,0.4103520512580871,0.0,1.0,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.1460786759853363,-6.311010360717773
DWNIDMWYYMBHJU-UHFFFAOYSA-N,DWNIDMWYYMBHJU,O=C(Nc1ccccc1Br)c1c(F)cccc1Cl,geom_drugs,True,batch3,-5.539000034332275,0.3241758942604065,1.6601241827011108,3.190239906311035,2.6212408542633057,0.8112688064575195,1.0,1.0,0.8888888955116272,0.0,2.2502593994140625,0.0,0.0,3.1667282581329346,0.0,0.0,0.2803367674350738,0.0,0.0,6.0,17.0,2.0,0.0,0.0,0.1839473992586136,-5.539000034332275
DWSFSUMEOQVZMV-UHFFFAOYSA-N,DWSFSUMEOQVZMV,Brc1cccc(-c2cnc3n2CCCCC3)c1,geom_drugs,True,batch3,-5.727787494659424,0.376041829586029,3.5887200832366943,2.5392892360687256,0.962601125240326,0.8193835020065308,1.0,0.9751774072647096,0.6470588445663452,1.0,1.6778994798660278,0.0,0.1497962325811386,4.126585960388184,0.4498336911201477,0.1856598556041717,1.0,0.0,0.0,5.0,21.0,2.0,0.0,0.0,0.1777948290109634,-5.727787494659424
DWSQRZQONHIFPI-UHFFFAOYSA-N,DWSQRZQONHIFPI,O=C1Nc2ccccc2/C1=N\N1CCOCC1,geom_drugs,True,batch3,-5.7372589111328125,0.3144884407520294,4.65895938873291,5.189391136169434,1.700908660888672,0.7402724027633667,0.7813069820404053,0.6938678622245789,0.529411792755127,1.0,1.7125619649887085,0.0,0.0,4.979283809661865,0.3974959254264831,0.0,0.6632134318351746,0.0,0.0,1.0,10.0,1.0,1.0,0.0,0.2604519426822662,-5.7372589111328125
DXCMGHBGLWKNQJ-UHFFFAOYSA-N,DXCMGHBGLWKNQJ,O=C1CN=C(c2cccc(Br)c2)c2cc(Br)ccc2N1,geom_drugs,True,batch3,-5.011955261230469,0.2009290158748626,4.611179351806641,3.6672921180725098,1.8411457538604736,0.91756272315979,0.758636474609375,0.6971408128738403,0.449999988079071,1.0,1.93467116355896,0.0,0.0,5.249213695526123,0.4979116320610046,0.0,0.1345641016960144,0.0,0.0,4.0,11.0,1.0,1.0,0.0,0.214206576347351,-5.011955261230469
DXGLGDHPHMLXJC-UHFFFAOYSA-N,DXGLGDHPHMLXJC,COc1ccc(C(=O)c2ccccc2)c(O)c1,geom_drugs,True,batch3,-6.511098384857178,0.3770815134048462,0.5371754169464111,2.0051932334899902,3.2023308277130127,0.742853045463562,1.0,1.0,0.8823529481887817,0.0,2.304708480834961,0.0,0.0,1.073909044265747,0.8143568634986877,0.0,1.0,1.0,0.3525676131248474,3.0,21.0,2.0,1.0,0.0,0.1879378259181976,-6.511098384857178
DXTOZSCLAMVLMD-UHFFFAOYSA-N,DXTOZSCLAMVLMD,CN1CCCN(C(=O)c2cccc(Cl)c2)CC1,geom_drugs,True,batch3,-6.932312488555908,0.3082320988178253,0.4692665040493011,1.9915902614593504,3.181124210357666,0.8348960280418396,1.0,1.0,0.8823529481887817,1.0,2.054750919342041,0.0,0.0212162807583808,5.312810897827148,0.2585450410842895,0.1295294910669326,1.0,0.0,0.0,7.0,26.0,3.0,1.0,0.0,0.2093645334243774,-6.932312488555908
DYBJLCHNPQULLJ-UHFFFAOYSA-N,DYBJLCHNPQULLJ,CC(C)=C1C(=O)NN(c2ccc(F)c(Cl)c2)C1=O,geom_drugs,True,batch3,-6.737034320831299,0.3359578549861908,2.3750534057617188,1.7095097303390503,1.9903992414474487,0.7817921042442322,1.0,0.8714034557342529,0.7222222089767456,1.0,2.093979358673096,0.0,0.0,0.8216347694396973,0.9059168696403505,0.0,1.0,0.0,0.0,7.0,16.0,4.0,0.0,0.0,0.1410238742828369,-6.737034320831299
DYGDKOKJTRXABA-OQLLNIDSSA-N,DYGDKOKJTRXABA,O/N=C/c1ccccc1Oc1ccc(Cl)cc1,geom_drugs,True,batch3,-5.80000638961792,0.3512512147426605,2.7534635066986084,2.1403403282165527,1.7774769067764282,0.7590537667274475,0.9370409846305848,0.8811323046684265,0.6470588445663452,1.0,1.8195321559906008,0.0,0.0288843102753162,5.737774848937988,0.5513028502464294,0.1445136219263076,0.455344021320343,0.0,0.0,2.0,15.0,1.0,2.0,0.0,0.2232591360807418,-5.80000638961792
DYPPCHVAOLJBKX-UHFFFAOYSA-N,DYPPCHVAOLJBKX,Oc1ccccc1C1CCCCC1c1ccccc1,geom_drugs,True,batch3,-5.373965740203857,0.20738585293293,4.406057357788086,3.41857647895813,0.959122598171234,0.9074981808662416,0.7716982960700989,0.7716982960700989,0.4210526347160339,1.0,1.6537683010101318,0.0,0.0,5.293741226196289,0.4498034715652466,0.0,0.6502481698989868,0.0,0.0,2.0,15.0,0.0,1.0,0.0,0.1610116511583328,-5.373965740203857
DYWAGJFJOGHVDP-UHFFFAOYSA-N,DYWAGJFJOGHVDP,O=C1C2CCCN2C(c2cccs2)N1c1ccc(F)cc1,geom_drugs,True,batch3,-3.7853305339813232,0.242749810218811,3.818186521530152,3.0564541816711426,2.1777355670928955,0.9265663027763368,0.8619430661201477,0.7445386648178101,0.523809552192688,0.0,2.2501296997070312,0.0,0.0190356709063053,6.0654144287109375,0.515916109085083,0.1482595950365066,0.1028926447033882,0.0,0.0,6.0,13.0,2.0,0.0,0.0,0.1548596173524856,-3.7853305339813232
DYYFSIIUWVSNMG-UHFFFAOYSA-N,DYYFSIIUWVSNMG,O=C1CC(NC(=O)C(F)(F)F)=NN1c1ccccc1,geom_drugs,True,batch3,-5.285099029541016,0.3624126613140106,1.4709988832473757,2.539074420928955,3.27130389213562,0.7493333220481873,1.0,0.86733478307724,0.7894737124443054,1.0,1.8635501861572263,0.0,0.0012608651304617,6.282663345336914,0.0,0.0271302331238985,0.2017220258712768,0.0,0.0,2.0,15.0,5.0,2.0,0.0295000001788139,0.1244295910000801,-5.285099029541016
DYZDOJDKTQFGSO-UHFFFAOYSA-N,DYZDOJDKTQFGSO,Cc1ccccc1NC(=O)c1sc(Cl)nc1C,geom_drugs,True,batch3,-5.493452072143555,0.3380058705806732,1.807198405265808,3.192880392074585,2.6153218746185303,0.7922007441520691,1.0,0.9192217588424684,0.7647058963775635,0.0,2.31850266456604,0.0,0.0,3.319742679595948,0.0,0.0,0.7385290861129761,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1319921314716339,-5.493452072143555
DZEZKCZKDBIQSW-UHFFFAOYSA-N,DZEZKCZKDBIQSW,Nc1ccc(N2CCOCC2)cc1C(F)(F)F,geom_drugs,True,batch3,-5.516388893127441,0.3858965635299682,2.808457136154175,2.132481098175049,2.4835281372070312,0.7339928150177002,1.0,0.9970521926879884,0.7058823704719543,0.0,2.360142946243286,0.0,0.0037681467365473,5.062038898468018,0.5580240488052368,0.0089654708281159,0.21167853474617,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.1247549578547477,-5.516388893127441
DZIJOLMRKKJSMB-UHFFFAOYSA-N,DZIJOLMRKKJSMB,CC(=O)Nc1ccc(-n2c(C)ccc2C)cc1,geom_drugs,True,batch3,-6.023056507110596,0.3352852761745453,2.2025411128997803,1.822066187858581,2.3895528316497803,0.7958422899246216,1.0,1.0,0.7647058963775635,0.0,2.2859103679656982,0.0,0.0,5.791228294372559,0.5768303275108337,0.0,0.3866958320140838,0.0,0.0,8.0,24.0,1.0,2.0,0.0,0.3887217044830322,-6.023056507110596
DZZYJYQGLGAWEU-UHFFFAOYSA-N,DZZYJYQGLGAWEU,O=C(Nc1ccccc1O)c1ccc(Cl)cc1,geom_drugs,True,batch3,-5.810600757598877,0.373607337474823,0.7078250646591187,2.1990010738372803,3.15793251991272,0.7471541166305542,1.0,1.0,0.9411764740943908,0.0,2.342733383178711,0.0,0.0,3.2796781063079834,0.5834640860557556,0.0,0.5392287373542786,1.0,0.5085481405258179,3.0,19.0,3.0,2.0,0.0,0.1933811008930206,-5.810600757598877
FACKLPCSVDLOKS-UHFFFAOYSA-N,FACKLPCSVDLOKS,CC(NC(=O)CCl)c1cccc2ccccc12,geom_drugs,True,batch3,-4.663352966308594,0.3287971019744873,3.420924663543701,3.7630257606506334,1.514778733253479,0.8047311902046204,1.0,0.9111444354057312,0.6470588445663452,0.0,2.267394781112671,0.0,0.0,2.081214904785156,0.1196240335702896,0.0,1.0,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1468054950237274,-4.663352966308594
FACQMLBTBRLTKZ-UHFFFAOYSA-N,FACQMLBTBRLTKZ,CNC(=O)COC(=O)c1cc(F)c(F)cc1Cl,geom_drugs,True,batch3,-6.034606456756592,0.4015505313873291,1.0639822483062744,1.1540783643722534,3.0716207027435303,0.7244731187820435,1.0,0.9808375239372252,0.8823529481887817,0.0,2.2119698524475098,0.0,0.0217943377792835,1.456326961517334,0.5852504372596741,0.046606920659542,0.7934614419937134,0.0,0.0,5.0,17.0,4.0,2.0,0.0,0.1448463499546051,-6.034606456756592
FAFAFWFQFVLXGF-UHFFFAOYSA-O,FAFAFWFQFVLXGF,FC(F)(F)c1ccc(CN2CC[NH2+]CC2)cc1,geom_drugs,True,batch3,-6.146885395050049,0.3493291437625885,0.6849408745765686,2.242584705352783,3.2288832664489746,0.7785519957542419,1.0,1.0,0.8823529481887817,1.0,2.0819904804229736,0.0,0.0241088848561048,2.2425994873046875,0.0,0.0606355555355548,0.987942397594452,0.0,0.0,4.0,24.0,1.0,2.0,0.0,0.1350236982107162,-6.146885395050049
FAHNWKWJOSXJNE-UHFFFAOYSA-N,FAHNWKWJOSXJNE,O=C(CN1CCCCC1)N1CCc2ccccc21,geom_drugs,True,batch3,-6.846259593963623,0.3483151793479919,1.2829488515853882,2.763748407363892,2.5503129959106445,0.8616487383842468,1.0,1.0,0.8333333134651184,0.0,2.304596185684204,0.0,0.121402584016323,2.798789501190185,0.7387126088142395,0.126387745141983,0.9782313704490662,0.0,0.0,6.0,25.0,3.0,2.0,0.0,0.1401510238647461,-6.846259593963623
FAIAGMVQEOPUTH-UHFFFAOYSA-N,FAIAGMVQEOPUTH,CC1CN(Cc2ccc(Cl)cc2Cl)CC(C)O1,geom_drugs,True,batch3,-5.636833190917969,0.310981273651123,1.468851923942566,1.100894808769226,2.55654239654541,0.8689318895339966,1.0,1.0,0.9411764740943908,0.0,2.222996473312378,0.0,0.0464266501367092,1.0827993154525757,0.9478211998939514,0.142381265759468,1.0,0.0,0.0,12.0,24.0,2.0,2.0,0.0,0.1360353529453277,-5.636833190917969
FAQRBBKCMUZSRI-UHFFFAOYSA-N,FAQRBBKCMUZSRI,c1ccc(NC2=Nc3ccccc3CC2)cc1,geom_drugs,True,batch3,-6.447499752044678,0.3513396680355072,1.3105398416519165,2.7330713272094727,2.7173044681549072,0.7623512744903564,1.0,1.0,0.8235294222831726,1.0,2.0342040061950684,0.0,0.0,2.004722833633423,0.8384886384010315,0.0,1.0,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1823303252458572,-6.447499752044678
FAYWFKQYZYOVAO-UHFFFAOYSA-N,FAYWFKQYZYOVAO,CC(=O)NC1C(=O)Nc2c1cccc2C(F)(F)F,geom_drugs,True,batch3,-7.234970569610596,0.3834919929504394,2.6058928966522217,4.019503593444824,2.443432092666626,0.7253046631813049,1.0,0.9196421504020692,0.7777777910232544,1.0,1.927078127861023,0.0,0.0053369509987533,3.1354904174804688,0.0,0.0106850126758217,0.6103683114051819,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.2871574461460113,-7.234970569610596
FBGGOVMWWLQSIM-UHFFFAOYSA-N,FBGGOVMWWLQSIM,O=C(Nc1ccc(Cl)c(Cl)c1)N1CC=CCC1,geom_drugs,True,batch3,-5.725534915924072,0.3366196453571319,1.407886981964111,2.862835645675659,2.911450862884521,0.8048171997070312,1.0,1.0,0.8823529481887817,0.0,2.312575101852417,0.0,0.0175205152481794,2.2804884910583496,0.0,0.0432888492941856,0.5221590399742126,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.2173461765050888,-5.725534915924072
FBHDZLAOIJKVRR-LHHJGKSTSA-N,FBHDZLAOIJKVRR,Cc1csc(N/N=C/c2c(F)cccc2Cl)n1,geom_drugs,True,batch3,-6.286076545715332,0.3464283943176269,1.31251060962677,1.3566303253173828,3.0406641960144043,0.7684874534606934,1.0,0.8292453289031982,0.8235294222831726,1.0,1.8309613466262813,0.0,0.0,2.502915382385254,0.8534650802612305,0.0,0.7411789298057556,0.0,0.0,2.0,13.0,3.0,1.0,0.0,0.1274442374706268,-6.286076545715332
FBMPYFQVPSEWKQ-UHFFFAOYSA-N,FBMPYFQVPSEWKQ,O=C(Nc1ccccc1C(F)(F)F)c1ncn[nH]1,geom_drugs,True,batch3,-4.252999782562256,0.4145659208297729,2.9533803462982178,2.333183765411377,2.079930543899536,0.698924720287323,1.0,0.6695608496665955,0.7777777910232544,0.0,2.2879652976989746,0.0,0.0081231174990534,4.018733978271484,0.6673126816749573,0.009605111554265,0.5202630162239075,0.0,0.0,1.0,11.0,5.0,1.0,0.1778333336114883,0.1288675516843795,-4.252999782562256
FBQIMUIOFWGKGN-UHFFFAOYSA-N,FBQIMUIOFWGKGN,O=C(Nc1ccccc1C(F)(F)F)c1cnccn1,geom_drugs,True,batch3,-6.244118690490723,0.3718136250972748,1.177387237548828,2.634215831756592,2.808847427368164,0.7517419457435608,1.0,1.0,0.9473684430122375,0.0,2.4023537635803223,0.0,0.0042580771259963,2.161238431930542,0.2012240290641784,0.0111531419679522,0.5511995553970337,0.0,0.0,2.0,19.0,4.0,1.0,0.0,0.3404784202575683,-6.244118690490723
FBWHALCPXLBZCN-UHFFFAOYSA-N,FBWHALCPXLBZCN,Cc1csc(NC(=O)Cc2ccccc2Cl)n1,geom_drugs,True,batch3,-5.797956466674805,0.3362025618553161,0.8980001211166382,2.2340199947357178,3.0609490871429443,0.7946093082427979,1.0,0.9070757627487184,0.8235294222831726,0.0,2.220996141433716,0.0,0.0,2.524275064468384,0.8363615274429321,0.0,0.9100624918937684,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.3037836253643036,-5.797956466674805
FCFNSXZRZLBQPX-UHFFFAOYSA-N,FCFNSXZRZLBQPX,Cc1c(Cl)cccc1NC(=S)N1CCOCC1,geom_drugs,True,batch3,-5.382409572601318,0.3057606518268585,2.563715934753418,3.650599956512451,2.8237006664276123,0.8397419452667236,1.0,0.8333140015602112,0.7058823704719543,0.0,2.3846263885498047,0.0,0.0,4.721063613891602,0.1417382061481475,0.0,0.8356925249099731,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1376116871833801,-5.382409572601318
FCKOWXAUFCIYHR-UHFFFAOYSA-N,FCKOWXAUFCIYHR,Cc1ccc(NC(=O)c2cnccn2)c(C)c1,geom_drugs,True,batch3,-5.638047695159912,0.3646170794963836,0.9191981554031372,2.362324476242065,3.178903341293335,0.75827956199646,1.0,1.0,0.8823529481887817,0.0,2.322667360305786,0.0,0.0,2.942448854446411,0.0,0.0,0.714495062828064,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1588183790445327,-5.638047695159912
FCSPSCCCJCDMDJ-UHFFFAOYSA-N,FCSPSCCCJCDMDJ,O=S1(=O)N=C2CCCN2C(c2ccc(F)cc2)N1,geom_drugs,True,batch3,-5.347740173339844,0.3323639333248138,3.191889524459839,2.357203960418701,1.8539931774139404,0.7723870873451233,0.8456552028656006,0.7226638793945312,0.5555555820465088,0.0,2.3431732654571533,0.0,0.0391547121107578,5.736387729644775,0.8219432234764099,0.1955539882183075,0.2745572328567505,0.0,0.0,5.0,14.0,2.0,1.0,0.0118000004440546,0.1740314066410064,-5.347740173339844
FCSUVJWYIHCWKI-UHFFFAOYSA-N,FCSUVJWYIHCWKI,CCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2,geom_drugs,True,batch3,-5.784563064575195,0.2234538495540619,4.3540239334106445,4.791918754577637,1.4271551370620728,0.8247168660163879,0.6733574271202087,0.468513935804367,0.529411792755127,1.0,1.5942872762680054,0.0,0.0,3.3882853984832764,0.4704221189022064,0.0,1.0,0.0,0.0,2.0,7.0,3.0,1.0,0.0,0.3218748271465301,-5.784563064575195
FDCUPGRVLYYTIR-UHFFFAOYSA-N,FDCUPGRVLYYTIR,O=C(Nc1c(F)cc(F)cc1Br)C1CCCO1,geom_drugs,True,batch3,-5.035659313201904,0.359874278306961,2.639912843704224,2.1466667652130127,2.622283458709717,0.7517706155776978,1.0,0.8223690986633301,0.7058823704719543,1.0,2.037100315093994,0.0,0.0,2.3324942588806152,0.1518848836421966,0.0,0.7122241854667664,0.0,0.0,8.0,16.0,3.0,2.0,0.0,0.1211461201310157,-5.035659313201904
FDKDFCFJLXKJCC-UHFFFAOYSA-N,FDKDFCFJLXKJCC,Nc1ccc2c(c1)C(=O)Cc1ccccc1S2,geom_drugs,True,batch3,-4.792263507843018,0.3432832658290863,3.9621894359588623,5.151806831359863,2.597369909286499,0.7559283375740051,0.9070757627487184,0.8195165395736694,0.5882353186607361,0.0,2.2842447757720947,0.0,0.0,5.522188663482666,0.1666409522294998,0.0,0.3993130326271057,0.0,0.0,3.0,15.0,0.0,0.0,0.0,0.3855671286582947,-4.792263507843018
FDLFCBBISJNYKT-UHFFFAOYSA-N,FDLFCBBISJNYKT,CC(=O)OCc1cc2cc(C)ccc2[nH]c1=O,geom_drugs,True,batch3,-6.220597267150879,0.3712061941623688,1.9388831853866573,3.286049127578736,2.6101529598236084,0.7552974820137024,1.0,0.9192217588424684,0.8235294222831726,0.0,2.130731105804444,0.0,0.0092942360788583,0.7522614598274231,0.912767767906189,0.0415646657347679,1.0,0.0,0.0,4.0,17.0,4.0,2.0,0.0,0.2162553966045379,-6.220597267150879
FDMIATBYUNDTRD-DZGCQCFKSA-N,FDMIATBYUNDTRD,CC1=C[C@H]2Cc3cc(C)cc(C)c3S(=O)(=O)[C@@H]2C=C1,geom_drugs,True,batch3,-4.522937774658203,0.2759817242622375,4.251867294311523,3.4716169834136963,1.2673287391662598,0.9030537605285645,1.0,0.9232904314994812,0.5263158082962036,0.0,2.1935572624206543,0.0,0.0,3.933631658554077,0.6277741193771362,0.0,0.3199253678321838,0.0,0.0,7.0,19.0,0.0,0.0,0.0,0.1611393839120865,-4.522937774658203
FEICTTCVWLUYOZ-UHFFFAOYSA-N,FEICTTCVWLUYOZ,CC(=O)Nc1cccn2c(C(F)(F)F)nnc12,geom_drugs,True,batch3,-6.881858825683594,0.4144078493118286,2.309879302978516,3.614816904067993,2.164332628250122,0.6655770540237427,0.9662142992019652,0.6942881941795349,0.8235294222831726,1.0,1.7876418828964231,0.0,0.0024047025945037,0.610131025314331,0.9617003798484802,0.0128620555624365,1.0,0.0,0.0,2.0,10.0,4.0,1.0,0.0,0.1342072039842605,-6.881858825683594
FEQZSOCESXHVCK-UHFFFAOYSA-N,FEQZSOCESXHVCK,CC1CCC2(CC1)NC(=O)c1ccccc1O2,geom_drugs,True,batch3,-7.36730146408081,0.343566745519638,0.3868552148342132,1.4577853679656982,3.230811834335327,0.7848888635635376,1.0,1.0,0.9411764740943908,0.0,2.2777488231658936,0.0,0.0,3.0416829586029053,0.0,0.0,0.2635369598865509,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.1756996661424636,-7.36730146408081
FEUOBXBJCRTTHB-UHFFFAOYSA-N,FEUOBXBJCRTTHB,Cc1nc(-c2ccccc2)cc(N2CCCC2)n1,geom_drugs,True,batch3,-4.64232063293457,0.3266565799713135,3.599078416824341,4.273306846618652,1.819720983505249,0.8300215005874634,1.0,0.8932783007621765,0.6666666865348816,0.0,2.2085437774658203,0.0,0.0332014374434948,4.901285648345947,0.1228207126259803,0.1369113326072693,1.0,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1095554530620575,-4.64232063293457
FEVDPUCGQBSYBW-UHFFFAOYSA-N,FEVDPUCGQBSYBW,N#Cc1c2c(c(-c3ccccc3)[nH]c1=O)CCCC2,geom_drugs,True,batch3,-5.754708766937256,0.2810525298118591,4.284910678863525,3.6745660305023193,1.973901391029358,0.8363010883331299,0.9328991174697876,0.8454599976539612,0.5263158082962036,1.0,1.761396884918213,0.0,0.0,5.667841911315918,0.3548671007156372,0.0,0.1719298511743545,0.0,0.0,5.0,16.0,1.0,1.0,0.0,0.1389071196317672,-5.754708766937256
FEWDXGMBVQULLN-UHFFFAOYSA-N,FEWDXGMBVQULLN,O=C1CCCc2c1nc(-c1ccccc1)n2O,geom_drugs,True,batch3,-6.755112648010254,0.3879114985466003,2.784774780273437,3.994868516921997,2.683128118515014,0.7323010563850403,1.0,0.7716982960700989,0.7058823704719543,1.0,1.8114252090454104,0.0,0.0274674519896507,5.372988700866699,0.1106873080134391,0.1788627952337265,0.3352770209312439,0.0,0.0,4.0,15.0,4.0,1.0,0.0,0.1460688710212707,-6.755112648010254
FFEWQTBATGZBEN-UHFFFAOYSA-N,FFEWQTBATGZBEN,Cc1ncoc1C(=O)Nc1cccc(Cl)c1C,geom_drugs,True,batch3,-5.140925884246826,0.3626538217067718,2.107419013977051,1.9551262855529783,2.3330585956573486,0.7607168555259705,1.0,0.9808375239372252,0.7647058963775635,0.0,2.2498252391815186,0.0,0.0,2.5510153770446777,0.5423733592033386,0.0,0.6777110695838928,0.0,0.0,6.0,16.0,2.0,2.0,0.0,0.1524781882762909,-5.140925884246826
FFFWCZZXPIWJDM-UHFFFAOYSA-N,FFFWCZZXPIWJDM,Nc1nc(-c2cc(Cl)cc(Cl)c2OC(F)F)cs1,geom_drugs,True,batch3,-3.885521173477173,0.2738861441612243,3.974507093429565,3.175236940383911,1.641353726387024,0.7901075482368469,0.7309513688087463,0.468513935804367,0.5,0.0,2.415955066680908,0.0,0.0034741794224828,5.048849582672119,0.5483059287071228,0.0081655131652951,0.6273843050003052,0.0,0.0,0.0,7.0,2.0,2.0,0.0,0.1916884630918502,-3.885521173477173
FFGPTBGBLSHEPO-UHFFFAOYSA-N,FFGPTBGBLSHEPO,NC(=O)N1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch3,-5.181637287139893,0.2790644466876983,4.451812267303467,3.365886688232422,1.3435444831848145,0.7706093192100525,0.7075452208518982,0.6460495591163635,0.4444444477558136,1.0,2.046582698822021,0.0,0.0165287405252456,5.161801338195801,0.5091928839683533,0.0432616658508777,0.2262294888496399,0.0,0.0,6.0,12.0,1.0,1.0,0.0,0.1598977446556091,-5.181637287139893
FFJAASKBPYGJIM-TWGQIWQCSA-N,FFJAASKBPYGJIM,COC(=O)C1=C(C)NC(=O)/C1=C\c1cccs1,geom_drugs,True,batch3,-6.521096706390381,0.3585185706615448,2.850388765335083,3.785446166992188,1.880079865455628,0.7612043023109436,1.0,0.8413913249969482,0.8235294222831726,1.0,1.7901705503463743,0.0,0.0139042483642697,5.393455505371094,0.3746764063835144,0.046293705701828,0.7861228585243225,0.0,0.0,3.0,14.0,3.0,2.0,0.0,1.0,-6.521096706390381
FFJWSMNUSHDPEA-UHFFFAOYSA-N,FFJWSMNUSHDPEA,CNc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N,geom_drugs,True,batch3,-5.813167572021484,0.2908764481544494,4.050212383270264,4.802751064300537,1.8402866125106807,0.7940358519554138,0.8566001057624817,0.6201061010360718,0.5263158082962036,1.0,1.8418022394180296,0.0,0.0002130072825821,6.873149871826172,0.1646759808063507,0.0124251889064908,0.5823497772216797,0.0,0.0,2.0,11.0,2.0,1.0,0.0,0.1932424306869506,-5.813167572021484
FFXVTQDGTKEXHF-UHFFFAOYSA-N,FFXVTQDGTKEXHF,CN1CCN(c2nc3ccccc3nc2Cl)CC1,geom_drugs,True,batch3,-6.772192478179932,0.3223727643489837,0.8987879753112793,1.507947564125061,3.0447421073913574,0.8325734734535217,1.0,1.0,0.9444444179534912,0.0,2.131201982498169,0.0,0.027233000844717,5.142576217651367,0.0,0.1399069279432296,0.337876558303833,0.0,0.0,1.0,23.0,4.0,1.0,0.0,0.134610429406166,-6.772192478179932
FFYGGBORBACOGQ-SXGWCWSVSA-N,FFYGGBORBACOGQ,Fc1ccc(/C=N\Nc2cccc(F)c2)cc1,geom_drugs,True,batch3,-5.237006664276123,0.3802785873413086,3.128389835357666,3.809401512145996,1.825704455375672,0.7216630578041077,0.9453604221343994,0.7964256405830383,0.6470588445663452,0.0,2.3738794326782227,0.0,0.0,3.810231685638428,0.361709326505661,0.0,0.8010097146034241,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.2932987511157989,-5.237006664276123
FGJRVLHAAQLLEI-UHFFFAOYSA-N,FGJRVLHAAQLLEI,Cc1ccc(C)c(NC(=O)N2CCCCCC2)c1,geom_drugs,True,batch3,-5.826785564422607,0.2865818738937378,0.5987979769706726,1.4989013671875,3.2953171730041504,0.8939928412437439,1.0,1.0,1.0,0.0,2.192119836807251,0.0,0.0161803942173719,2.140178918838501,0.2433704882860183,0.0428520105779171,1.0,0.0,0.0,12.0,30.0,3.0,2.0,0.0,0.1350556910037994,-5.826785564422607
FHEGZMBTBNTEFE-UHFFFAOYSA-N,FHEGZMBTBNTEFE,O=C1NC2(CCCCCC2)Oc2ccccc21,geom_drugs,True,batch3,-7.23551607131958,0.3334344923496246,1.1627777814865112,2.647580146789551,2.840048551559448,0.7850609421730042,1.0,1.0,1.0,1.0,2.0609707832336426,0.0,0.0,2.167462110519409,0.185448333621025,0.0,0.4870626330375671,0.0,0.0,7.0,26.0,3.0,2.0,0.0,0.2428952008485794,-7.23551607131958
FHEOLGWEOKYMEV-UHFFFAOYSA-N,FHEOLGWEOKYMEV,Cn1cc(C(=O)Nc2ccc(F)c(F)c2)cn1,geom_drugs,True,batch3,-5.377773284912109,0.4123623669147491,0.6486498713493347,2.208158016204834,3.1237952709198,0.6968601942062378,1.0,0.86733478307724,0.8235294222831726,0.0,2.373892068862915,0.0,0.0,2.161149263381958,0.0,0.0,0.7834191918373108,0.0,0.0,1.0,15.0,4.0,1.0,0.0,0.137297511100769,-5.377773284912109
FHHVHVUJCAYRQT-UHFFFAOYSA-N,FHHVHVUJCAYRQT,FC(F)(F)c1ccc(Cl)c(NC2=NCCCCC2)c1,geom_drugs,True,batch3,-5.655416965484619,0.2970954179763794,1.9520975351333616,3.462918281555176,2.550565958023072,0.8557705879211426,1.0,1.0,0.7894737124443054,0.0,2.1718928813934326,0.0,0.0007928902632556,6.040215492248535,0.2652420103549957,0.0119148194789886,0.6997798681259155,0.0,0.0,8.0,25.0,2.0,1.0,0.0,0.1360242664813995,-5.655416965484619
FHOSJKIPIAZPJP-UHFFFAOYSA-O,FHOSJKIPIAZPJP,CN1C(=O)CC(c2ccccc2)[NH2+]c2ccccc21,geom_drugs,True,batch3,-5.330013751983643,0.2821969091892242,4.167390823364258,4.412993431091309,1.061354398727417,0.8640286922454834,0.9588425755500792,0.8714034557342529,0.5263158082962036,0.0,2.2051353454589844,0.0,0.0,6.638457298278809,0.0,0.0,0.3378539681434631,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1823962479829788,-5.330013751983643
FHPWTYWEPNEAQY-UHFFFAOYSA-N,FHPWTYWEPNEAQY,COc1ccccc1C(=O)Nc1ccccn1,geom_drugs,True,batch3,-5.558491230010986,0.3815594613552093,0.212768018245697,1.77388334274292,3.296518564224243,0.7372903227806091,1.0,1.0,1.0,0.0,2.186065912246704,0.0,0.0,1.80712890625,0.3140660524368286,0.0,0.8068536520004272,0.0,0.0,2.0,21.0,4.0,2.0,0.0,0.3389995098114013,-5.558491230010986
FHWIHNSUPQLRHZ-UHFFFAOYSA-O,FHWIHNSUPQLRHZ,Cc1cccc(NC(=O)C[n+]2ccccc2)c1,geom_drugs,True,batch3,-6.043367862701416,0.3436108529567718,0.3028329014778137,1.8275972604751587,3.352158784866333,0.7848315238952637,1.0,1.0,1.0,0.0,2.330604314804077,0.0,0.0,1.8608759641647337,0.3366000354290008,0.0,0.5677798986434937,0.0,0.0,3.0,23.0,3.0,1.0,0.0,0.1701609492301941,-6.043367862701416
FHZSANGAJBLBIP-UHFFFAOYSA-N,FHZSANGAJBLBIP,O=C1CCCC(=O)C1=Cc1c[nH]c2ccccc12,geom_drugs,True,batch3,-6.219039916992188,0.3304266631603241,3.8370862007141113,4.317665576934815,1.2228343486785889,0.7827096581459045,0.9807174205780028,0.8932783007621765,0.6111111044883728,1.0,1.9334995746612549,0.0,0.0,4.993062496185303,0.5516713857650757,0.0,1.0,0.0,0.0,5.0,16.0,1.0,1.0,0.0,0.1240084245800972,-6.219039916992188
FHZWEVYTGBSLHE-UHFFFAOYSA-N,FHZWEVYTGBSLHE,FC(F)(F)c1ccccc1NC(=S)N1CCCCCC1,geom_drugs,True,batch3,-5.517930030822754,0.260932445526123,4.126063346862793,2.989682197570801,0.5504439473152161,0.924731194972992,1.0,0.8535974025726318,0.5,1.0,1.901515007019043,0.0,0.0038470330182462,5.340288639068604,0.9068032503128052,0.012091601267457,0.4677193760871887,0.0,0.0,10.0,20.0,2.0,2.0,0.0,0.1571176946163177,-5.517930030822754
FIADGNVRKBPQEU-UHFFFAOYSA-O,FIADGNVRKBPQEU,C[NH+]1CCC(=C2c3ccccc3CCc3sccc32)CC1,geom_drugs,True,batch3,-4.710192680358887,0.2878953516483307,4.229102611541748,4.315853595733643,1.0014539957046509,1.018723964691162,1.0,1.0,0.523809552192688,0.0,2.3329458236694336,0.0,0.0751813724637031,1.647337794303894,0.34418985247612,0.1373583823442459,1.0,0.0,0.0,6.0,22.0,1.0,1.0,0.0,0.138271078467369,-4.710192680358887
FIIWHQCDYPZZLN-PWSUYJOCSA-N,FIIWHQCDYPZZLN,C[C@]12CS(=O)(=O)C[C@H]1SC(=S)N2c1ccccc1,geom_drugs,True,batch3,-4.311058521270752,0.2286949008703231,4.975231647491455,5.060130596160889,1.2258821725845337,0.860473096370697,0.7376437187194824,0.4507078230381012,0.4444444477558136,0.0,2.140078067779541,0.0,0.0,2.796753168106079,0.0,0.0,0.8065277338027954,0.0,0.0,0.0,10.0,2.0,1.0,0.0,0.1659073680639267,-4.311058521270752
FIIZROIASXUOFQ-UHFFFAOYSA-N,FIIZROIASXUOFQ,Cc1cnc(C(=O)Nc2ccc(F)cc2)cn1,geom_drugs,True,batch3,-4.824572563171387,0.3988232016563415,0.957972288131714,2.5851292610168457,2.808889150619507,0.715326189994812,1.0,1.0,0.9411764740943908,0.0,2.396109819412231,0.0,0.0,2.745545625686645,0.0,0.0,0.5546310544013977,0.0,0.0,6.0,19.0,4.0,1.0,0.0,0.1270506083965301,-4.824572563171387
FIJLSHXRCKBTCE-UHFFFAOYSA-N,FIJLSHXRCKBTCE,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCSCC1,geom_drugs,True,batch3,-5.383877754211426,0.3287452757358551,2.34548020362854,3.592575788497925,2.085458993911743,0.8320000171661377,1.0,0.9232904314994812,0.7647058963775635,0.0,2.334080457687378,0.0,0.0406008437275886,2.7757456302642822,0.7690833210945129,0.0424695275723934,0.679818868637085,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.1939330101013183,-5.383877754211426
FIOKAAQADGLOJY-OQLLNIDSSA-N,FIOKAAQADGLOJY,Cc1ccc(Sc2ncccc2/C=N/O)cc1,geom_drugs,True,batch3,-6.076934814453125,0.3479507565498352,1.5011547803878784,1.2906838655471802,2.420371055603028,0.7877275943756104,1.0,1.0,0.8235294222831726,1.0,2.001585006713867,0.0,0.0367948487401008,5.539862155914307,0.5997754335403442,0.1446181237697601,0.7577623128890991,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.2695351243019104,-6.076934814453125
FIOZJHQKCLUYPF-UHFFFAOYSA-N,FIOZJHQKCLUYPF,CCC(=O)Nc1ccccc1Oc1ccccc1,geom_drugs,True,batch3,-5.35377311706543,0.3026081919670105,3.4794650077819824,2.574235200881958,0.8218607306480408,0.8190968036651611,0.9751304388046264,0.9192217588424684,0.6111111044883728,1.0,2.0028975009918213,0.0,0.0,5.898582935333252,0.6598255038261414,0.0,0.2731421291828155,0.0,0.0,4.0,17.0,1.0,2.0,0.0,0.1230561286211013,-5.35377311706543
FIZINKOICXKDAQ-UHFFFAOYSA-N,FIZINKOICXKDAQ,O=C1CC(c2ccc(F)cc2)Sc2ccccc2N1,geom_drugs,True,batch3,-7.4628472328186035,0.3092131912708282,0.5325026512145996,1.5181012153625488,3.236450433731079,0.8340358138084412,1.0,1.0,0.8947368264198303,0.0,2.1585941314697266,0.0,0.0,2.332027673721313,0.2091127038002014,0.0,0.7832183837890625,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.2257277965545654,-7.4628472328186035
FJKCIIUATLBDNF-UHFFFAOYSA-O,FJKCIIUATLBDNF,CC1[NH2+]C(C)(C)Cc2c1ccc1ccccc21,geom_drugs,True,batch3,-6.509666442871094,0.3435000777244568,2.3627967834472656,1.815647006034851,2.4633803367614746,0.8300788402557373,1.0,1.0,0.7647058963775635,0.0,2.171261548995972,0.0,0.0707118436694145,4.676331043243408,0.759392261505127,0.1219366267323494,0.7774861454963684,0.0,0.0,9.0,21.0,1.0,1.0,0.0,0.1640242934226989,-6.509666442871094
FJTLBTQSROHZAD-UHFFFAOYSA-N,FJTLBTQSROHZAD,CN1CCN(C(=S)Nc2ccccc2Cl)CC1,geom_drugs,True,batch3,-6.792468547821045,0.3178413510322571,0.7965484261512756,2.48235821723938,2.9704623222351074,0.8514408469200134,1.0,1.0,0.9411764740943908,0.0,2.28084659576416,0.0,0.0417004711925983,5.386176109313965,0.3571567237377167,0.1377381086349487,0.949478268623352,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.1519879102706909,-6.792468547821045
FKEGCKWJUZOQBJ-UHFFFAOYSA-O,FKEGCKWJUZOQBJ,CCSC1=NC2(CCCCC2)[NH2+]c2sc3c(c21)CCCC3,geom_drugs,True,batch3,-2.799081802368164,0.1265519708395004,6.003308296203613,5.811431407928467,0.4203784465789795,1.0680429935455322,0.5000574588775635,0.3510026037693023,0.2380952388048172,0.0,2.2979211807250977,0.0,0.0,8.337271690368652,0.2121952474117279,0.0,0.3888178467750549,0.0,0.0,4.0,8.0,1.0,0.0,0.0,0.1118139773607254,-2.799081802368164
FKGZGLJTVBJZBZ-UHFFFAOYSA-N,FKGZGLJTVBJZBZ,O=C1Cc2ccccc2C(c2ccc(Cl)cc2)N1,geom_drugs,True,batch3,-5.732570648193359,0.2920273244380951,3.782880067825317,2.767765760421753,1.427712321281433,0.8053906559944153,0.8948096632957458,0.8073705434799194,0.5555555820465088,1.0,1.9104390144348145,0.0,0.0,4.962533950805664,0.6013082265853882,0.0,0.7610198855400085,0.0,0.0,3.0,14.0,1.0,1.0,0.0,0.2038155198097229,-5.732570648193359
FKJFCPIPXDQLID-UHFFFAOYSA-N,FKJFCPIPXDQLID,Cc1cc2n(n1)SC(Nc1ccc(F)cc1)N2,geom_drugs,True,batch3,-5.819741725921631,0.3777059912681579,2.7994117736816406,4.101426124572754,2.0831873416900635,0.7420788407325745,1.0,0.6460495591163635,0.7058823704719543,0.0,2.1718170642852783,0.0,0.0,3.577469825744629,0.3539922535419464,0.0,0.8525086641311646,0.0,0.0,3.0,12.0,4.0,1.0,0.0,0.1372992396354675,-5.819741725921631
FLIQZGVSOUVTHP-UHFFFAOYSA-N,FLIQZGVSOUVTHP,Cc1nc2ccc(NC(=O)C(F)(F)F)cc2o1,geom_drugs,True,batch3,-6.000070095062256,0.421745628118515,2.6878159046173096,3.628801107406616,1.766937494277954,0.6667240262031555,1.0,0.8195165395736694,0.7647058963775635,1.0,1.7296955585479736,0.0,0.0013008880196139,6.2707390785217285,0.242999255657196,0.0274826288223266,0.2772115170955658,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.1420070081949234,-6.000070095062256
FLQFFTIBMUTTAY-UHFFFAOYSA-N,FLQFFTIBMUTTAY,O=C(Nc1ccccc1)Nc1ccc(F)cc1F,geom_drugs,True,batch3,-5.771244049072266,0.3786401748657226,0.2757556438446045,1.6715962886810305,3.310142517089844,0.7493333220481873,1.0,0.9658239483833312,0.8333333134651184,0.0,2.3254504203796387,0.0,0.0150998020544648,1.1359007358551023,0.830582857131958,0.0438076369464397,1.0,0.0,0.0,1.0,16.0,3.0,2.0,0.0,0.766723096370697,-5.771244049072266
FLQVXIVXSYTTRA-UHFFFAOYSA-N,FLQVXIVXSYTTRA,CC[n+]1ccc(C)c2cc(SC(F)(F)F)ccc21,geom_drugs,True,batch3,-5.9646172523498535,0.2837034463882446,2.9126155376434326,4.161710739135742,2.2506003379821777,0.8139928579330444,0.833734393119812,0.7461751699447632,0.6111111044883728,0.0,2.297001838684082,0.0,0.0066201505251228,2.004799127578736,0.2439732700586319,0.0189232546836137,0.4299891889095306,0.0,0.0,1.0,13.0,0.0,0.0,0.0,0.153301402926445,-5.9646172523498535
FLUZLSXGOKVFFO-UHFFFAOYSA-N,FLUZLSXGOKVFFO,O=C1CC(c2cccs2)c2cc3c(cc2N1)OCCO3,geom_drugs,True,batch3,-6.359175682067871,0.2931906580924988,2.920684576034546,2.3973000049591064,2.013170003890991,0.8626236319541931,1.0,1.0,0.75,0.0,2.128459215164185,0.0,0.0,4.014852523803711,0.8031290173530579,0.0,0.6284688711166382,1.0,0.4651869833469391,6.0,18.0,3.0,3.0,0.0,0.1285595595836639,-6.359175682067871
FMFKAHUTDXGBDD-UHFFFAOYSA-N,FMFKAHUTDXGBDD,CC(C)(C)c1ccc(-c2ncccc2O)cc1,geom_drugs,True,batch3,-6.177699565887451,0.3134189248085022,0.3884219527244568,2.0299646854400635,3.413993120193481,0.8123584389686584,1.0,1.0,0.9411764740943908,1.0,2.0099027156829834,0.0,0.0,3.676636219024658,0.2944745719432831,0.0,0.2893252670764923,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.0968350619077682,-6.177699565887451
FMGSKLZLMKYGDP-USOAJAOKSA-N,FMGSKLZLMKYGDP,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,geom_drugs,True,batch3,-6.609631538391113,0.2524269223213196,1.870067477226257,1.548630952835083,2.60081434249878,1.045562744140625,1.0,1.0,0.8095238208770752,0.0,2.248675346374512,0.0,0.0,3.956701517105103,0.5370193123817444,0.0,1.0,0.0,0.0,14.0,35.0,1.0,1.0,0.0,0.1642069965600967,-6.609631538391113
FMLMQWZXCRIBLI-UHFFFAOYSA-N,FMLMQWZXCRIBLI,Cc1cc(C(=O)NC2CC2)c2ccccc2n1,geom_drugs,True,batch3,-4.006856441497803,0.3368607461452484,3.813706636428833,3.0240674018859863,1.7512530088424685,0.7663942575454712,0.9150460958480836,0.7716982960700989,0.5882353186607361,0.0,2.319037437438965,0.0,0.0,1.7174623012542725,0.6666268706321716,0.0,1.0,1.0,0.594549834728241,7.0,15.0,2.0,1.0,0.0,0.1216652765870094,-4.006856441497803
FMMTWWPEIGAUTE-UHFFFAOYSA-N,FMMTWWPEIGAUTE,Cc1cccc(NC(=O)c2cccnc2Cl)n1,geom_drugs,True,batch3,-5.427061080932617,0.3702220916748047,0.9283000230789183,2.274486541748047,2.990936756134033,0.7513405084609985,1.0,1.0,0.9411764740943908,0.0,2.3772926330566406,0.0,0.0,1.6692851781845093,0.3632108271121979,0.0,0.6292609572410583,0.0,0.0,2.0,17.0,4.0,1.0,0.0,0.1500086039304733,-5.427061080932617
FMVCJOUDQXUFFP-UHFFFAOYSA-O,FMVCJOUDQXUFFP,C=CCN1C(=O)CN=C1[NH2+]Cc1ccccc1,geom_drugs,True,batch3,-5.368834018707275,0.32815682888031,2.65880823135376,4.001014232635498,2.3723206520080566,0.7919999957084656,1.0,0.7976417541503906,0.6470588445663452,1.0,1.9561246633529663,0.0,0.0,6.811689376831055,0.008832549676299,0.0,0.3683231770992279,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.1295967847108841,-5.368834018707275
FNSAPPHWJBMVBE-UHFFFAOYSA-N,FNSAPPHWJBMVBE,O=C(Nc1ccccc1Cl)c1ccc(=O)[nH]n1,geom_drugs,True,batch3,-6.425314426422119,0.3827532231807709,0.6304062008857727,1.3078436851501465,2.974582433700561,0.7231827974319458,1.0,1.0,0.9411764740943908,1.0,2.089513301849365,0.0,0.0,1.3092496395111084,0.6599084734916687,0.0,0.8287308812141418,1.0,0.4012304842472076,4.0,16.0,4.0,1.0,0.1979999989271164,0.2246781885623932,-6.425314426422119
FNUNAZPEIZDMSI-UHFFFAOYSA-N,FNUNAZPEIZDMSI,CN1c2ccccc2C(C)(C)C12CCCC(=O)N2,geom_drugs,True,batch3,-7.395623683929443,0.2948745787143707,0.1542309820652008,1.6244999170303345,3.3640475273132324,0.859326183795929,1.0,1.0,1.0,0.0,2.188971757888794,0.0,0.0,2.497451066970825,0.663795530796051,0.0,0.4652051329612732,0.0,0.0,14.0,34.0,3.0,2.0,0.0,0.2530049979686737,-7.395623683929443
FODUYSUPUAAXRU-UHFFFAOYSA-N,FODUYSUPUAAXRU,O=S(=O)(Nc1ccccc1Cl)c1ccc(F)cc1,geom_drugs,True,batch3,-4.285705089569092,0.3338641226291656,3.468080520629883,3.4140191078186035,1.027374505996704,0.797763466835022,1.0,0.8073705434799194,0.6666666865348816,0.0,2.2795164585113525,0.0,0.0,5.317480087280273,0.1485833674669265,0.0,0.8964593410491943,0.0,0.0,6.0,14.0,2.0,0.0,0.0,0.1902481764554977,-4.285705089569092
FOLAHIFBRXXPNK-VIZOYTHASA-N,FOLAHIFBRXXPNK,CC(=O)N/N=C(\C)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-5.409147262573242,0.3639937341213226,3.0581612586975098,2.1905276775360107,2.070059299468994,0.73516845703125,0.9073760509490968,0.845880389213562,0.7058823704719543,0.0,2.3951005935668945,0.0,0.0086427088826894,2.233776569366455,0.94514262676239,0.0109147271141409,0.5473529696464539,0.0,0.0,2.0,15.0,1.0,0.0,0.0,0.2534067034721374,-5.409147262573242
FOMNPDKHJZXHDG-UHFFFAOYSA-N,FOMNPDKHJZXHDG,Cc1ccc(Oc2ncccc2N)c2c1CCC2,geom_drugs,True,batch3,-6.177783489227295,0.309635192155838,1.3557982444763184,1.077314853668213,2.763234138488769,0.8178924918174744,1.0,1.0,0.8888888955116272,1.0,1.7744200229644775,0.0,0.0,2.146557092666626,0.7939183115959167,0.0,0.7623502016067505,0.0,0.0,12.0,24.0,2.0,2.0,0.0,0.2879239916801452,-6.177783489227295
FONJHOMYVYFFKB-UHFFFAOYSA-N,FONJHOMYVYFFKB,O=C1c2cccnc2C(O)N1Cc1ccco1,geom_drugs,True,batch3,-6.89002799987793,0.4059295952320099,0.4722553193569183,2.194355726242065,3.0472652912139893,0.7058351039886475,1.0,1.0,1.0,0.0,2.425798177719116,0.0,0.0,2.593730926513672,0.0,0.0,0.6857967972755432,0.0,0.0,4.0,20.0,5.0,2.0,0.1094999983906745,0.1356572955846786,-6.89002799987793
FOWSHXAFGXXYDA-UHFFFAOYSA-N,FOWSHXAFGXXYDA,CCc1ccc(Nc2ncccc2C#N)cc1,geom_drugs,True,batch3,-6.426126480102539,0.3555835783481598,0.8957297205924988,2.511854648590088,2.961405038833618,0.7695484161376953,1.0,1.0,0.9411764740943908,0.0,2.240695714950561,0.0,0.0,3.176149368286133,0.5841598510742188,0.0,1.0,0.0,0.0,7.0,23.0,3.0,1.0,0.0,0.1430477052927017,-6.426126480102539
FOYOGIUAMYSVIT-UHFFFAOYSA-N,FOYOGIUAMYSVIT,O=C(Nc1ccc(Cl)nc1)c1ccc(Cl)cc1,geom_drugs,True,batch3,-5.118503570556641,0.3605568408966064,0.2141516655683517,1.6932549476623535,3.242142677307129,0.7633261680603027,1.0,1.0,0.8823529481887817,0.0,2.39353084564209,0.0,0.0,2.544520616531372,0.0,0.0,0.3431787490844726,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.1942019760608673,-5.118503570556641
FPADGSJUHCKNND-UHFFFAOYSA-N,FPADGSJUHCKNND,CC(C)(C)NC(=O)c1cccc2c1OC(C)(C)C2,geom_drugs,True,batch3,-4.586590766906738,0.2843188941478729,3.3220369815826416,3.822130680084229,1.4382778406143188,0.8816344141960144,1.0,0.8495286703109741,0.6111111044883728,0.0,2.4715664386749268,0.0,0.0,3.5166049003601074,0.3401872813701629,0.0,1.0,0.0,0.0,10.0,17.0,3.0,2.0,0.0,0.1319974213838577,-4.586590766906738
FPGZPZNOGPTPIN-UHFFFAOYSA-N,FPGZPZNOGPTPIN,CN(C)Cc1cc2ccccc2c2c1COC2,geom_drugs,True,batch3,-4.142498970031738,0.2902544736862182,5.088982582092285,5.5288848876953125,1.2542965412139893,0.7957276105880737,0.6897391080856323,0.6022999882698059,0.3529411852359772,0.0,2.4158380031585693,0.0,0.072109468281269,3.553635597229004,0.0,0.1487990915775299,0.374105155467987,0.0,0.0,1.0,14.0,1.0,1.0,0.0,0.1501359790563583,-4.142498970031738
FPHAXRIFTRBSSY-UHFFFAOYSA-N,FPHAXRIFTRBSSY,O=C1CC(c2ccccc2)c2ccc(O)cc2O1,geom_drugs,True,batch3,-4.285691738128662,0.2952724397182464,4.010537147521973,4.426447868347168,1.2118717432022097,0.7714695334434509,0.7578669786453247,0.6201061010360718,0.5,0.0,2.145315647125244,0.0,0.0038847778923809,5.843588829040527,0.1841501146554947,0.0445830263197422,0.7422913908958435,0.0,0.0,1.0,11.0,2.0,2.0,0.0,0.1759460121393203,-4.285691738128662
FPLOYXNZMBETBM-UHFFFAOYSA-O,FPLOYXNZMBETBM,C#CC1CN(Cc2ccccc2)CC(C#C)[NH+]1C,geom_drugs,True,batch3,-3.900390148162842,0.3535530567169189,3.05128812789917,2.178272485733032,1.7311795949935913,0.8852759599685669,1.0,1.0,0.6666666865348816,0.0,2.2161550521850586,0.0,0.1572733521461486,2.868046522140503,0.5109214186668396,0.1616661995649337,0.5821815729141235,0.0,0.0,11.0,21.0,1.0,1.0,0.0,0.1671605110168457,-3.900390148162842
FPPDXHVBLMXLFC-UHFFFAOYSA-N,FPPDXHVBLMXLFC,CCCOC(=O)c1cc(=O)[nH]c2ccccc12,geom_drugs,True,batch3,-4.159130573272705,0.3470367789268493,4.09697961807251,3.209411382675171,1.6059436798095703,0.7523440718650818,0.8616409301757812,0.7498234510421753,0.529411792755127,0.0,2.4145195484161377,0.0,0.0271465741097927,1.6926733255386353,0.7566879987716675,0.0479068905115127,0.5175430178642273,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1154779344797134,-4.159130573272705
FPWIEUZTQYJRJZ-UHFFFAOYSA-N,FPWIEUZTQYJRJZ,O=C1NC(c2ccc(Cl)cc2)Nc2ccccc21,geom_drugs,True,batch3,-6.194458484649658,0.3403675258159637,1.5610566139221191,2.9275288581848145,2.923553705215454,0.7890752553939819,1.0,0.9929835200309752,0.7777777910232544,0.0,2.370827436447144,0.0,0.0,2.154459953308105,0.9443476796150208,0.0,0.6076813340187073,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.1444825679063797,-6.194458484649658
FPYFVTODDGKILI-UHFFFAOYSA-N,FPYFVTODDGKILI,CC1CN(C(=S)Nc2ccccc2F)CC(C)O1,geom_drugs,True,batch3,-6.1197829246521,0.2936258018016815,2.3596253395080566,3.496717691421509,1.99725878238678,0.8617634177207947,1.0,0.8701874017715454,0.7222222089767456,0.0,2.16414761543274,0.0,0.0,3.619533061981201,0.3413190841674804,0.0,0.8144022226333618,0.0,0.0,5.0,16.0,2.0,2.0,0.0,0.1643218994140625,-6.1197829246521
FPZLOMXHMVBITP-UHFFFAOYSA-N,FPZLOMXHMVBITP,Nc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F,geom_drugs,True,batch3,-5.657012939453125,0.2927674055099487,3.9346439838409424,2.8459255695343018,1.1366779804229736,0.7457204461097717,0.6956995129585266,0.5467647314071655,0.5,1.0,1.9940210580825808,0.0,0.0090587148442864,2.278184175491333,0.6620397567749023,0.0112027963623404,0.2118678241968155,1.0,0.9877691864967346,4.0,8.0,2.0,1.0,0.0,0.1445984840393066,-5.657012939453125
FQCVBCKSINXFKS-UHFFFAOYSA-N,FQCVBCKSINXFKS,Cc1nc2ccc(N3C(=O)CCC3=O)cc2[nH]1,geom_drugs,True,batch3,-7.771213531494141,0.3922070562839508,1.777773141860962,3.2441413402557373,2.3934543132781982,0.7108530402183533,1.0,0.9929835200309752,0.9411764740943908,1.0,1.8492027521133425,0.0,0.0,1.7162423133850098,0.4405460059642792,0.0,0.7237740755081177,0.0,0.0,4.0,18.0,5.0,1.0,0.101000003516674,0.1355974525213241,-7.771213531494141
FQEQMASDZFXSJI-UPJWGTAASA-N,FQEQMASDZFXSJI,O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@@H]12,geom_drugs,True,batch3,-6.949690818786621,0.3102945983409881,3.300557374954224,4.541032791137695,2.129241943359375,0.840659499168396,1.0,1.0,0.7222222089767456,0.0,2.2950539588928223,0.0,0.0112833119928836,5.759292602539063,0.0,0.1160436645150184,0.3191773891448974,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.2389338463544845,-6.949690818786621
FQHHAAKSWFXMMM-UHFFFAOYSA-N,FQHHAAKSWFXMMM,O=[n+]1c2c(n([O-])c3cc(F)ccc31)CCCC2,geom_drugs,True,batch3,-5.431494235992432,0.319820761680603,4.802095890045166,4.076507091522217,1.6563448905944824,0.7183656096458435,0.6325673460960388,0.5710717439651489,0.4705882370471954,1.0,1.937190294265747,0.0,0.0559696406126022,5.276132106781006,0.3660083711147308,0.1644144654273986,0.1932858824729919,0.0,0.0,2.0,10.0,1.0,1.0,0.0,0.164588451385498,-5.431494235992432
FQJNSPDZSOQOJQ-GQCTYLIASA-N,FQJNSPDZSOQOJQ,CN1C(=O)/C(=C/c2ccc(Cl)s2)C(=O)NC1=S,geom_drugs,True,batch3,-6.113801002502441,0.3556063771247864,0.4420214593410492,1.7884830236434937,3.337662696838379,0.7695196866989136,1.0,0.86733478307724,0.9411764740943908,0.0,2.277085542678833,0.0,0.0,2.549100637435913,0.0,0.0,0.7241508960723877,0.0,0.0,1.0,14.0,4.0,0.0,0.0,0.1584145426750183,-6.113801002502441
FQMNXKJTBBWHTO-UHFFFAOYSA-N,FQMNXKJTBBWHTO,CC1CC(C)C[N+](=C2C=C(N3CCCC3)CC(C)(C)C2)C1,geom_drugs,True,batch3,-4.92244815826416,0.2504681050777435,4.4670844078063965,5.003972053527832,1.809335708618164,1.1220932006835938,1.0,1.0,0.523809552192688,0.0,2.378054141998291,0.0,0.0,4.145141124725342,0.0,0.0,0.3989154994487762,0.0,0.0,3.0,20.0,1.0,1.0,0.0,0.1403083950281143,-4.92244815826416
FQTAEDLMYDUGAD-UHFFFAOYSA-N,FQTAEDLMYDUGAD,CNc1ccccc1C(C)(C)c1cc(C)[nH]n1,geom_drugs,True,batch3,-4.034673690795898,0.2801913619041443,4.151080131530762,4.057267189025879,0.7217317223548889,0.8278422951698303,0.9083669185638428,0.6719930768013,0.5882353186607361,1.0,1.922516107559204,0.0,0.0,2.272157907485962,0.8004217743873596,0.0,1.0,0.0,0.0,4.0,13.0,3.0,1.0,0.0,0.0975118577480316,-4.034673690795898
FQXZMVOAMZLASB-UHFFFAOYSA-N,FQXZMVOAMZLASB,Cc1ccc(C(=O)Nc2ccccc2Cl)cc1,geom_drugs,True,batch3,-5.932543754577637,0.3465363979339599,0.9192242622375488,1.2353121042251587,3.028379440307617,0.7810465693473816,1.0,1.0,0.9411764740943908,0.0,2.4434642791748047,0.0,0.0,1.3871079683303833,0.6240769028663635,0.0,0.7059844136238098,0.0,0.0,1.0,20.0,2.0,1.0,0.0,0.1956133395433426,-5.932543754577637
FRCBCJBNYANDPA-FRKPEAEDSA-N,FRCBCJBNYANDPA,Fc1ccc(/C=N/Nc2nccnc2Cl)cc1,geom_drugs,True,batch3,-5.636995315551758,0.3875806033611297,0.979040801525116,2.6104118824005127,2.9743335247039795,0.7297490835189819,1.0,1.0,0.8823529481887817,0.0,2.1960043907165527,0.0,0.0,3.268526554107666,0.6092760562896729,0.0,1.0,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.203793466091156,-5.636995315551758
FRJPYTKAMYVLFY-UHFFFAOYSA-N,FRJPYTKAMYVLFY,Cc1cc(N2CCN(C)CC2)nc2ccccc12,geom_drugs,True,batch3,-5.651878833770752,0.3294894099235534,2.614741325378418,1.7994811534881592,1.9279614686965945,0.8509247303009033,1.0,1.0,0.7222222089767456,0.0,2.2809245586395264,0.0,0.0669548511505127,3.538588047027588,0.0,0.1378031522035598,0.7113771438598633,0.0,0.0,3.0,22.0,3.0,1.0,0.0,0.1129477247595787,-5.651878833770752
FRLZAGNPTZJUDI-UHFFFAOYSA-N,FRLZAGNPTZJUDI,CC(=C1C2C=CC1C1C(=O)NC(=O)C21)c1ccccc1,geom_drugs,True,batch3,-5.357148170471191,0.2880362272262573,3.8741517066955566,4.984673500061035,2.546871900558472,0.8694766759872437,0.9928296208381652,0.7935730814933777,0.6000000238418579,0.0,2.225981473922729,0.0,0.0,2.28873348236084,0.0419671460986137,0.0,1.0,0.0,0.0,2.0,14.0,3.0,0.0,0.0,0.6619814038276672,-5.357148170471191
FRQAIOOHONZLNO-UHFFFAOYSA-N,FRQAIOOHONZLNO,S=C(Nc1ccccc1Cl)N1CCCCCC1,geom_drugs,True,batch3,-5.9388298988342285,0.2925291657447815,0.9193434119224548,2.2351152896881104,3.2516610622406006,0.8639426231384277,1.0,1.0,0.8823529481887817,0.0,2.3174471855163574,0.0,0.0,2.7918105125427246,0.0,0.0,0.3801681399345398,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.2628839313983917,-5.9388298988342285
FSAFBQPXLUMRDP-UHFFFAOYSA-N,FSAFBQPXLUMRDP,O=S(=O)(c1ccccc1)N1CC1c1ccccc1,geom_drugs,True,batch3,-5.354736328125,0.3181355893611908,0.7252676486968994,2.208610773086548,3.220916986465454,0.8201290369033813,1.0,1.0,0.8333333134651184,0.0,2.497646808624268,0.0,0.0,2.6195228099823,0.0,0.0,0.8347621560096741,0.0,0.0,7.0,20.0,3.0,0.0,0.0,0.1389569342136383,-5.354736328125
FSBMSOUGCFEYBD-UHFFFAOYSA-N,FSBMSOUGCFEYBD,CC1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1,geom_drugs,True,batch3,-4.821376800537109,0.347760796546936,3.836335897445679,4.423455238342285,1.504546880722046,0.6927025318145752,0.7676708698272705,0.4713665246963501,0.6470588445663452,1.0,1.8546667098999023,0.0,0.0013599764788523,5.965810298919678,0.3277335464954376,0.0092063574120402,0.6627581715583801,0.0,0.0,0.0,8.0,5.0,3.0,0.1191666647791862,0.1277047097682953,-4.821376800537109
FSBTYWBFOYSCQM-UHFFFAOYSA-N,FSBTYWBFOYSCQM,Cc1ccccc1C(=O)Nc1cccc(N)c1,geom_drugs,True,batch3,-6.286053657531738,0.3440802693367004,0.6211733222007751,1.2353639602661133,3.110891103744507,0.771440863609314,1.0,1.0,0.9411764740943908,1.0,1.9294465780258176,0.0,0.0,1.314690351486206,0.6545560956001282,0.0,1.0,0.0,0.0,3.0,22.0,2.0,2.0,0.0,0.2105386108160019,-6.286053657531738
FSKJCHUOYBRXMU-UHFFFAOYSA-N,FSKJCHUOYBRXMU,O=C1NC(c2ccc(Cl)cc2)Oc2ccccc21,geom_drugs,True,batch3,-6.267482280731201,0.349153071641922,1.6262325048446655,3.0845837593078613,2.416489839553833,0.7776917815208435,1.0,1.0,0.8888888955116272,0.0,2.2442057132720947,0.0,0.0,1.9865918159484863,0.3004025220870971,0.0,0.4952355325222015,0.0,0.0,2.0,20.0,3.0,2.0,0.0,0.1812459379434585,-6.267482280731201
FSLXKIINKXADSW-UHFFFAOYSA-N,FSLXKIINKXADSW,CC(C)c1nc2n[nH]c(N)c2c2c1CCCC2,geom_drugs,True,batch3,-4.551082611083984,0.2635515630245209,4.96074914932251,5.424979209899902,1.335091471672058,0.7947527170181274,0.7498234510421753,0.7498234510421753,0.4117647111415863,1.0,1.8235784769058228,0.0,0.0,9.215929985046388,0.034609705209732,0.0,0.2912105023860931,0.0,0.0,3.0,16.0,0.0,1.0,0.0,0.1430301070213318,-4.551082611083984
FSUXEISDGIACFF-UHFFFAOYSA-N,FSUXEISDGIACFF,O=C1CC(c2c(F)cccc2Cl)C2=C(COC2=O)N1,geom_drugs,True,batch3,-4.657163619995117,0.3113498091697693,4.240573883056641,3.312833070755005,0.946570873260498,0.7895340323448181,0.8919082880020142,0.7185952067375183,0.6315789222717285,1.0,1.7778496742248535,0.0,0.0185630079358816,1.2569055557250977,0.740928590297699,0.0477068424224853,1.0,0.0,0.0,5.0,12.0,3.0,2.0,0.0,0.2891641855239868,-4.657163619995117
FSZLVKIZHUFJFK-UHFFFAOYSA-N,FSZLVKIZHUFJFK,CC1CN(Cc2ccccc2)c2ccccc2NC1=S,geom_drugs,True,batch3,-5.144694805145264,0.2471525073051452,4.093122482299805,5.224002838134766,2.2300376892089844,0.9462652206420898,0.9328991174697876,0.8714034557342529,0.5,0.0,2.3335118293762207,0.0,0.0,7.745836734771728,0.0,0.0,0.1497884541749954,0.0,0.0,5.0,17.0,1.0,0.0,0.0,0.4108123779296875,-5.144694805145264
FTARFUAQODEMLY-UHFFFAOYSA-N,FTARFUAQODEMLY,Fc1ccc2c(c1)C1OCCCC1C(c1ccccc1)N2,geom_drugs,True,batch3,-5.416601181030273,0.2572431266307831,3.9479825496673584,4.756760120391846,1.987338662147522,0.9321003556251526,1.0,0.9439491033554076,0.6190476417541504,1.0,1.859498858451844,0.0,0.0,4.440743446350098,0.0,0.0,0.3672421276569366,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.1453553140163421,-5.416601181030273
FTDBGJJOBNBGEW-UHFFFAOYSA-N,FTDBGJJOBNBGEW,CC1CCCN(C(=S)Nc2ccc(F)cc2)C1,geom_drugs,True,batch3,-5.385530948638916,0.3119694888591766,2.9718010425567627,3.798985004425049,2.1593775749206543,0.8296200633049011,1.0,1.0,0.7058823704719543,0.0,2.274306297302246,0.0,0.0,3.4454150199890137,0.0,0.0,0.2028339952230453,0.0,0.0,9.0,22.0,2.0,2.0,0.0,0.2548046410083771,-5.385530948638916
FTELXJYVTOFJAI-YBEGLDIGSA-O,FTELXJYVTOFJAI,C[NH2+]CC/C=C1/c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,-5.023404598236084,0.2285768836736679,4.549814224243164,4.630611896514893,0.8256492018699646,0.9756272435188292,0.9192217588424684,0.9192217588424684,0.5,1.0,1.7750345468521118,0.0,0.000167818609043,8.11318302154541,0.0,0.1402066946029663,0.6941125988960266,0.0,0.0,2.0,16.0,0.0,0.0,0.0,0.1675541847944259,-5.023404598236084
FTJQDDDVANYJAC-UHFFFAOYSA-N,FTJQDDDVANYJAC,Cc1ccsc1C(=O)NCc1ccc(F)cc1,geom_drugs,True,batch3,-5.776003360748291,0.351111888885498,1.4168386459350586,2.966106653213501,2.570821523666382,0.7751971483230591,1.0,1.0,0.8823529481887817,0.0,2.2076544761657715,0.0,0.0,1.6024394035339355,0.4652383625507355,0.0,1.0,0.0,0.0,3.0,22.0,2.0,1.0,0.0,0.1708631962537765,-5.776003360748291
FTKATHYCSFVXJI-UHFFFAOYSA-N,FTKATHYCSFVXJI,N#Cc1c(N)nc2c(c1-c1cccs1)CCCC2,geom_drugs,True,batch3,-4.459625244140625,0.2863083481788635,4.323706150054932,4.561882972717285,1.051642656326294,0.8151111006736755,0.8591373562812805,0.7976417541503906,0.5,0.0,2.14522647857666,0.0,0.0,7.530350685119629,0.1368504464626312,0.0,0.4774790406227112,0.0,0.0,3.0,16.0,1.0,1.0,0.0149999996647238,0.3858079016208648,-4.459625244140625
FTWNTHBCJKTGBK-UHFFFAOYSA-N,FTWNTHBCJKTGBK,Cc1ccc(C(C)NC(=O)c2ccco2)cc1,geom_drugs,True,batch3,-5.430870532989502,0.3430161476135254,1.0039926767349243,2.680970430374145,2.891243696212769,0.7856057286262512,1.0,1.0,0.8823529481887817,0.0,2.3600776195526123,0.0,0.0,3.5150609016418457,0.3814954161643982,0.0,0.0760044977068901,0.0,0.0,7.0,20.0,3.0,0.0,0.0,0.1360816210508346,-5.430870532989502
FTXXBLMVXODILI-UHFFFAOYSA-N,FTXXBLMVXODILI,O=C1CC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)N1,geom_drugs,True,batch3,-5.911558628082275,0.3941397666931152,1.495380163192749,1.331584334373474,2.3313894271850586,0.7324444651603699,1.0,0.9151530861854552,0.8421052694320679,0.0,2.220130443572998,0.0,0.0193397589027881,1.9757647514343264,0.7590937614440918,0.028130404651165,0.7872713208198547,0.0,0.0,1.0,15.0,5.0,1.0,0.1080000028014183,0.1758736222982406,-5.911558628082275
FUJUFSLFGFPRFO-UHFFFAOYSA-N,FUJUFSLFGFPRFO,CC12CN3CC(C)(CN(C1)C3c1ccccc1Cl)C2O,geom_drugs,True,batch3,-6.546731948852539,0.2617798745632171,3.302742958068848,4.118245124816895,1.8890979290008545,0.9571899771690368,1.0,1.0,0.6499999761581421,1.0,1.8275957107543943,0.0,0.0223081745207309,5.189031600952148,0.0,0.1199604421854019,0.7104067206382751,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.1454958468675613,-6.546731948852539
FUSLRTWFVCSJJD-UHFFFAOYSA-N,FUSLRTWFVCSJJD,O=C1CC(c2ccccc2F)C2=C(COC2=O)N1,geom_drugs,True,batch3,-4.917605400085449,0.3169721662998199,4.215411186218262,3.3754124641418457,1.9698171615600584,0.7344229221343994,0.7196574211120605,0.5463443398475647,0.5,1.0,2.01147723197937,0.0,0.029335081577301,1.813607096672058,0.467875212430954,0.047432392835617,0.4903578758239746,0.0,0.0,4.0,10.0,3.0,2.0,0.0,0.1531447023153305,-4.917605400085449
FUVVXXHGRXIAPH-UHFFFAOYSA-N,FUVVXXHGRXIAPH,Cc1ccc(NC(=S)N2CCCCCC2)cc1,geom_drugs,True,batch3,-5.2115864753723145,0.2900206446647644,3.0981898307800293,4.06648063659668,1.7764581441879272,0.8690752983093262,1.0,0.7976417541503906,0.6470588445663452,0.0,2.167427062988281,0.0,0.0,4.738529205322266,0.1693017184734344,0.0,0.8066777586936951,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1697904765605926,-5.2115864753723145
FUXMTFVWDZUSSG-UHFFFAOYSA-N,FUXMTFVWDZUSSG,O=C(Nc1ccccc1Cl)Nc1ccccc1Cl,geom_drugs,True,batch3,-5.602816104888916,0.3276239335536957,1.41351318359375,2.874137163162231,2.8674063682556152,0.8183512687683105,1.0,1.0,0.8888888955116272,0.0,2.1588504314422607,0.0,0.0184394847601652,2.466266870498657,0.0374231673777103,0.0421920791268348,0.6782949566841125,0.0,0.0,3.0,17.0,3.0,2.0,0.0,0.3662159442901611,-5.602816104888916
FUZYTVDVLBBXDL-UHFFFAOYSA-N,FUZYTVDVLBBXDL,NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch3,-6.970430850982666,0.3361776471138,2.9216179847717285,3.921891927719116,1.913185834884644,0.7714982032775879,0.9685714244842528,0.8811323046684265,0.6470588445663452,1.0,1.6944918632507324,0.0,0.0,6.210027694702148,0.2955117225646972,0.0,1.0,0.0,0.0,3.0,15.0,1.0,2.0,0.0,0.1538905054330825,-6.970430850982666
FUZYTVDVLBBXDL-VIFPVBQESA-N,FUZYTVDVLBBXDL,NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch3,-6.970430850982666,0.3381600677967071,2.9216179847717285,3.921891927719116,1.913185834884644,0.7690035700798035,0.9685714244842528,0.8811323046684265,0.6470588445663452,1.0,1.6944918632507324,0.0,0.0,6.210027694702148,0.2955117225646972,0.0,1.0,0.0,0.0,3.0,15.0,1.0,2.0,0.0,0.1538905054330825,-6.970430850982666
FVFQAOLAVZQGJR-UHFFFAOYSA-N,FVFQAOLAVZQGJR,CCCCN(C)C1=Nc2cccc3cccc1c23,geom_drugs,True,batch3,-5.384806156158447,0.3453893959522247,3.876796722412109,4.155620574951172,1.2140721082687378,0.8465089797973633,1.0,1.0,0.6666666865348816,0.0,2.181333541870117,0.0,0.0968012288212776,4.576598644256592,0.3523629605770111,0.1554642170667648,1.0,0.0,0.0,6.0,23.0,2.0,0.0,0.0,0.1455360949039459,-5.384806156158447
FVJIYGKDFSPZQX-UHFFFAOYSA-N,FVJIYGKDFSPZQX,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S2=O,geom_drugs,True,batch3,-6.851306438446045,0.3020057678222656,1.804047703742981,3.241322755813598,2.6569111347198486,0.8295627236366272,1.0,1.0,0.8333333134651184,1.0,1.7760627269744873,0.0,0.0,4.921780109405518,0.0,0.0,0.2287675887346267,0.0,0.0,8.0,17.0,2.0,2.0,0.0,0.3737571537494659,-6.851306438446045
FVOHJIYCTRVAMA-UHFFFAOYSA-N,FVOHJIYCTRVAMA,Cc1ccc(NC(=O)c2ccc(F)cc2)nc1,geom_drugs,True,batch3,-5.083816051483154,0.3867152631282806,0.9065994024276732,1.2806944847106934,3.0285723209381104,0.7308387160301208,1.0,1.0,0.8823529481887817,0.0,2.347321033477783,0.0,0.0,1.884976983070373,0.3357595801353454,0.0,0.5521858930587769,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1386888921260833,-5.083816051483154
FVWUAEMADGZQHX-UHFFFAOYSA-N,FVWUAEMADGZQHX,O=C(C#Cc1ccccc1)Nc1ccccc1F,geom_drugs,True,batch3,-5.701726913452148,0.3291836977005005,3.7204086780548096,2.721728801727295,0.4808800518512726,0.7676845788955688,0.8494817614555359,0.7935730814933777,0.5555555820465088,1.0,1.8844852447509768,0.0,0.0438769049942493,3.593561172485352,0.6253441572189331,0.0456092543900013,0.4386293292045593,0.0,0.0,1.0,14.0,1.0,1.0,0.0,0.1691447645425796,-5.701726913452148
FWOOAGGSUSFCIL-SAPNQHFASA-N,FWOOAGGSUSFCIL,c1ccc(N/N=C2\CCCc3ccccc32)nc1,geom_drugs,True,batch3,-6.559223651885986,0.3161659836769104,1.2513179779052734,2.73565411567688,3.040990114212036,0.8084301352500916,1.0,1.0,0.8333333134651184,1.0,1.7051430940628052,0.0,0.0,4.529526710510254,0.0,0.0,0.5638791918754578,0.0,0.0,5.0,25.0,2.0,0.0,0.0,0.3399574756622314,-6.559223651885986
FXABICCVZGLRKS-UHFFFAOYSA-N,FXABICCVZGLRKS,C=C1c2ccc(C)cc2NC(=O)N1c1ccccc1,geom_drugs,True,batch3,-7.895373821258545,0.3145921528339386,1.2171636819839478,2.648689985275269,2.9217374324798584,0.8321720361709595,1.0,1.0,0.8947368264198303,1.0,2.065629720687866,0.0,0.031609933823347,2.081244707107544,0.3211448192596435,0.0432230867445468,0.7394523024559021,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.206618845462799,-7.895373821258545
FXLBBBVRAIJTQR-UHFFFAOYSA-N,FXLBBBVRAIJTQR,ONC(=Nc1ccccc1)c1ccc(Cl)cc1,geom_drugs,True,batch3,-5.545000076293945,0.359316349029541,3.162369966506958,3.304107904434204,1.223580241203308,0.7693763375282288,1.0,0.8195165395736694,0.7058823704719543,1.0,1.7135411500930786,0.0,0.0302130728960037,5.303155899047852,0.0,0.1825890988111496,0.8788125514984131,0.0,0.0,1.0,15.0,3.0,2.0,0.0,0.1563660949468612,-5.545000076293945
FXUBEQZPKFFQBL-UHFFFAOYSA-O,FXUBEQZPKFFQBL,[NH3+]CCC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch3,-3.522144556045532,0.2565496861934662,4.621090412139893,4.538546562194824,0.8666902780532837,0.863741934299469,0.7552565336227417,0.4985260963439941,0.4210526347160339,0.0,2.321084260940552,0.0,0.0557914674282074,1.1933355331420898,0.760918140411377,0.1526727229356765,1.0,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.2333329170942306,-3.522144556045532
FXUHDBWJJCGUOV-UHFFFAOYSA-N,FXUHDBWJJCGUOV,O=S(=O)(NC1=NCCC1)c1ccc(F)cc1F,geom_drugs,True,batch3,-7.281899452209473,0.3881035149097442,0.3236687779426574,1.993247509002685,3.164103507995605,0.729089617729187,1.0,0.995836079120636,0.9411764740943908,0.0,2.39988374710083,0.0,0.0,1.753539800643921,0.3676463067531585,0.0,1.0,0.0,0.0,3.0,19.0,4.0,1.0,0.0,0.2061828523874282,-7.281899452209473
FYEGJMFMGHYHNR-UHFFFAOYSA-N,FYEGJMFMGHYHNR,COc1ccc2c(c1)S(=O)(=O)c1ccccc1N2,geom_drugs,True,batch3,-6.888510704040527,0.3526047170162201,0.6807013750076294,2.2396390438079834,2.892986536026001,0.7733046412467957,1.0,1.0,0.9444444179534912,0.0,2.1963932514190674,0.0,0.0,2.0600903034210205,0.2428059577941894,0.0,0.6265801191329956,0.0,0.0,10.0,20.0,4.0,2.0,0.0,0.1468047648668289,-6.888510704040527
FYSAKWBWAQDJDE-UHFFFAOYSA-N,FYSAKWBWAQDJDE,O=C(Nc1ccc(Br)cc1)c1ccccc1Br,geom_drugs,True,batch3,-5.542945384979248,0.3247762322425842,1.0640521049499512,1.5114827156066897,3.0925629138946533,0.8104085922241211,1.0,1.0,0.8823529481887817,0.0,2.4114432334899902,0.0,0.0,2.3406240940093994,0.0,0.0,0.633884072303772,0.0,0.0,2.0,19.0,2.0,1.0,0.0,0.2037836462259292,-5.542945384979248
FZBNRFHFAZCQNK-UHFFFAOYSA-N,FZBNRFHFAZCQNK,CC1=[N+](C)c2ccc3ccccc3c2C1(C)C,geom_drugs,True,batch3,-4.614183902740479,0.3040310740470886,4.054079055786133,4.468142032623291,1.311456322669983,0.8140215277671814,0.9670400023460388,0.9670400023460388,0.6470588445663452,1.0,2.0627598762512207,0.0,0.0,6.023600101470947,0.0,0.0,0.345979779958725,0.0,0.0,2.0,17.0,0.0,0.0,0.0,0.2302816063165664,-4.614183902740479
FZPUMFMWRKKMNG-UHFFFAOYSA-N,FZPUMFMWRKKMNG,O=S(=O)(Nc1cccnc1)c1ccc(Cl)cc1,geom_drugs,True,batch3,-4.453436851501465,0.3300856351852417,3.240938901901245,2.847872734069824,2.802924394607544,0.7641003727912903,0.9205992221832277,0.5722878575325012,0.6470588445663452,1.0,1.86729633808136,0.0,0.0,2.9848575592041016,0.6623835563659668,0.0,0.6444532871246338,1.0,0.5313394069671631,5.0,11.0,4.0,0.0,0.0,0.1640640199184417,-4.453436851501465
FZPZLWPINPBNRQ-UHFFFAOYSA-N,FZPZLWPINPBNRQ,CC(NC(=O)c1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch3,-5.774087905883789,0.3156408369541168,3.6349830627441406,4.790689468383789,1.9092154502868648,0.8091756105422974,1.0,0.8973469734191895,0.6111111044883728,1.0,1.9364752769470213,0.0,0.0,4.72730827331543,0.2727228999137878,0.0,0.386492371559143,0.0,0.0,2.0,18.0,2.0,0.0,0.0,0.1429403871297836,-5.774087905883789
GAAVXFWCTHXPOI-IINYFYTJSA-N,GAAVXFWCTHXPOI,NC(=S)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21,geom_drugs,True,batch3,-4.547698497772217,0.1826556622982025,5.728513240814209,5.183753967285156,-0.350730299949646,0.8741791844367981,0.6201061010360718,0.6201061010360718,0.3499999940395355,1.0,1.872335314750672,0.0,0.0,7.331055641174316,0.2829872965812683,0.0,0.7743964791297913,0.0,0.0,1.0,11.0,0.0,2.0,0.0,0.197831392288208,-4.547698497772217
GAEQWKVGMHUUKO-UHFFFAOYSA-N,GAEQWKVGMHUUKO,Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)C=C2,geom_drugs,True,batch3,-6.165006637573242,0.2592654824256897,3.8558566570281982,3.006150007247925,1.410936713218689,0.8907240033149719,0.9547739028930664,0.86733478307724,0.550000011920929,1.0,2.065384864807129,0.0,0.0,3.321350812911988,0.4365226328372955,0.0,0.4054000079631805,0.0,0.0,1.0,15.0,1.0,2.0,0.0,0.1120560541749,-6.165006637573242
GAONFNHSQRTFJA-UHFFFAOYSA-N,GAONFNHSQRTFJA,CC1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O,geom_drugs,True,batch3,-4.675780773162842,0.2454903870820999,3.908002853393554,3.142628669738769,1.5038678646087646,0.9052042961120604,0.8810122013092041,0.8195165395736694,0.5,0.0,2.274869680404663,0.0,0.0,5.795175552368164,0.3616204559803009,0.0,0.2900850772857666,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.147414743900299,-4.675780773162842
GBMCLDWAENYKHP-UHFFFAOYSA-N,GBMCLDWAENYKHP,O=C(Cc1cccs1)Nc1ccc(F)cc1F,geom_drugs,True,batch3,-6.135041236877441,0.3845445215702057,0.8618892431259155,2.278717041015625,2.918839454650879,0.733562707901001,1.0,1.0,0.9411764740943908,0.0,2.2755017280578613,0.0,0.0,2.4500856399536133,0.9476438760757446,0.0,0.6472031474113464,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1559563279151916,-6.135041236877441
GBUZCVHBZZUJAZ-UHFFFAOYSA-N,GBUZCVHBZZUJAZ,O=C1NC(c2ccc(Cl)cc2Cl)Oc2ccccc21,geom_drugs,True,batch3,-6.536238193511963,0.3112465739250183,1.3689990043640137,2.835365533828736,2.597153663635254,0.830767035484314,1.0,1.0,0.9473684430122375,0.0,2.417598247528076,0.0,0.0,1.764946699142456,0.4691827297210693,0.0,1.0,0.0,0.0,3.0,22.0,3.0,2.0,0.0,0.3069977462291717,-6.536238193511963
GCAVNCINXJNLED-DTQAZKPQSA-N,GCAVNCINXJNLED,Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1,geom_drugs,True,batch3,-5.070613384246826,0.3692682683467865,3.906239271163941,3.12219500541687,2.528275966644287,0.7689749002456665,0.8372156620025635,0.7198113203048706,0.5882353186607361,1.0,2.0161352157592773,0.0,0.1420539617538452,4.199728488922119,0.6560535430908203,0.1823761612176895,0.182187482714653,1.0,0.988783359527588,6.0,13.0,2.0,2.0,0.0,0.1818861067295074,-5.070613384246826
GCBFSCSGHCLRLQ-UHFFFAOYSA-N,GCBFSCSGHCLRLQ,CNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1,geom_drugs,True,batch3,-6.561235904693604,0.3445911705493927,0.2028445154428482,1.6567530632019043,3.235479593276977,0.7741361856460571,1.0,0.9966768622398376,0.9523809552192688,1.0,1.9027129411697388,0.0,0.0058735013008117,3.744929313659668,0.0,0.0126522509381175,0.431597352027893,0.0,0.0,1.0,16.0,5.0,1.0,0.0,0.1442993283271789,-6.561235904693604
GCKMFJBGXUYNAG-HLXURNFRSA-N,GCKMFJBGXUYNAG,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,geom_drugs,True,batch3,-6.49807071685791,0.2506630420684814,3.109338760375977,4.355831146240234,2.378574848175049,1.106867432594299,1.0,1.0,0.7272727489471436,0.0,2.212982177734375,0.0,0.0,2.072014331817627,0.692733108997345,0.0,0.2965908050537109,0.0,0.0,7.0,34.0,1.0,1.0,0.0,0.134678304195404,-6.49807071685791
GCWMYYXZFMNRCJ-UHFFFAOYSA-N,GCWMYYXZFMNRCJ,CC(=O)N1Cc2cc(N)ccc2Oc2ccccc21,geom_drugs,True,batch3,-5.137030601501465,0.288457840681076,4.034663200378418,3.481976270675659,1.905456781387329,0.823082447052002,0.8891026377677917,0.7198113203048706,0.5263158082962036,0.0,2.215648651123047,0.0,0.0,5.7650017738342285,0.5316190123558044,0.0,0.3362913131713867,0.0,0.0,2.0,13.0,2.0,3.0,0.0,0.297065794467926,-5.137030601501465
GDFROHHQWZKCGS-UHFFFAOYSA-N,GDFROHHQWZKCGS,Cc1cc(C)c(-c2cc(C(F)(F)F)no2)c(=O)[nH]1,geom_drugs,True,batch3,-6.57686710357666,0.3771590888500213,1.377185583114624,2.7416975498199463,3.22459077835083,0.7314981818199158,1.0,0.94516521692276,0.7777777910232544,1.0,2.0516462326049805,0.0,0.0021521111484616,5.933363914489746,0.1400778293609619,0.0139331240206956,0.654407262802124,1.0,0.5059905052185059,8.0,17.0,4.0,2.0,0.0,0.1393738687038421,-6.57686710357666
GDGPTJOHDWWUMQ-UHFFFAOYSA-N,GDGPTJOHDWWUMQ,c1ccc(CN2C3=NCCN3c3ccccc32)cc1,geom_drugs,True,batch3,-5.7786126136779785,0.3059160113334656,4.041234493255615,4.050089359283447,0.956563115119934,0.8340645432472229,1.0,0.94516521692276,0.5789473652839661,1.0,1.9373538494110107,0.0,0.0149343619123101,5.375067710876465,0.3327973186969757,0.0487348698079586,0.8161501288414001,0.0,0.0,4.0,18.0,1.0,0.0,0.0,0.1386846303939819,-5.7786126136779785
GDPLLJMLTUBHPH-UHFFFAOYSA-N,GDPLLJMLTUBHPH,O=C1Nc2ccc(Br)cc2C1=Nc1cccnc1,geom_drugs,True,batch3,-6.906497001647949,0.3434894382953644,1.7949644327163696,3.085764646530152,2.689674139022827,0.7721863985061646,1.0,0.9410965442657472,0.8333333134651184,1.0,1.857361912727356,0.0,0.0,3.1268296241760254,0.5107510089874268,0.0,1.0,0.0,0.0,2.0,16.0,4.0,1.0,0.0,0.3294540047645569,-6.906497001647949
GELYKEDAAWAPIC-UHFFFAOYSA-O,GELYKEDAAWAPIC,[NH3+]CC1c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,-4.9920148849487305,0.2452114224433899,4.43309211730957,3.330175876617432,1.264884352684021,0.8118709921836853,0.6719930768013,0.6719930768013,0.4117647111415863,0.0,2.202344417572021,0.0,0.0076801455579698,6.253471374511719,0.2233812361955642,0.1580177545547485,0.4670333862304687,0.0,0.0,6.0,12.0,0.0,1.0,0.0,0.1596274822950363,-4.9920148849487305
GENAZTIIDZVFNK-UHFFFAOYSA-N,GENAZTIIDZVFNK,Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,geom_drugs,True,batch3,-5.0719523429870605,0.3553555011749267,0.4858631491661072,1.923426508903504,3.317945003509521,0.7698351144790649,1.0,1.0,0.8823529481887817,0.0,2.354769706726074,0.0,0.0,2.159825325012207,0.0178455598652362,0.0,0.6591203212738037,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.1270290166139602,-5.0719523429870605
GERGDDMRPQMVID-UHFFFAOYSA-N,GERGDDMRPQMVID,Cc1cccc(Nc2nc(C)cc(C)c2C#N)c1,geom_drugs,True,batch3,-5.799429416656494,0.3123509883880615,1.639370322227478,2.884987115859986,2.8603765964508057,0.8290179371833801,1.0,1.0,0.8888888955116272,0.0,2.2677206993103027,0.0,0.0,3.0181589126586914,0.3317312002182007,0.0,0.4633492529392242,0.0,0.0,5.0,21.0,3.0,1.0,0.0,0.2649838030338287,-5.799429416656494
GFDMWLHHWJXUSU-UHFFFAOYSA-N,GFDMWLHHWJXUSU,Cc1ccc(NC(=S)N2CCCCC2)cc1C,geom_drugs,True,batch3,-5.22152042388916,0.2898014783859253,2.476921558380127,3.7450976371765137,2.463297843933105,0.8695340752601624,1.0,1.0,0.7647058963775635,0.0,2.304442882537842,0.0,0.0,4.607416152954102,0.3219163119792938,0.0,0.6051235198974609,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1528838276863098,-5.22152042388916
GFLDZUMQRCCTNG-UHFFFAOYSA-N,GFLDZUMQRCCTNG,O=C(Nc1ccc(Br)cc1F)c1ccncc1,geom_drugs,True,batch3,-6.090526103973389,0.3773359656333923,0.4688350260257721,2.1969263553619385,3.092314958572388,0.7425376176834106,1.0,1.0,0.9411764740943908,0.0,2.452699661254883,0.0,0.0,3.2597358226776123,0.0,0.0,0.3074463605880737,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.1748354136943817,-6.090526103973389
GFVQCHYKKITWKQ-UHFFFAOYSA-N,GFVQCHYKKITWKQ,Cc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCCC1,geom_drugs,True,batch3,-3.415088176727295,0.1865264326333999,5.140552997589111,4.101792812347412,0.9132052659988404,0.9920286536216736,0.7198113203048706,0.7198113203048706,0.380952388048172,0.0,2.2849221229553223,0.0,0.0,7.599205017089844,0.6186143159866333,0.0,0.1388805210590362,0.0,0.0,5.0,13.0,0.0,0.0,0.0,0.1997484117746353,-3.415088176727295
GGICAAJRUBPJLE-UHFFFAOYSA-N,GGICAAJRUBPJLE,O=C1CN(C(=O)c2ccccc2F)c2ccccc2N1,geom_drugs,True,batch3,-5.70392656326294,0.2946585118770599,3.3625259399414062,2.5531351566314697,1.8373162746429443,0.823053777217865,0.9138299822807312,0.7964256405830383,0.550000011920929,0.0,2.342539072036743,0.0,0.0,2.099449634552002,0.6195912957191467,0.0,0.6066133379936218,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.2267352640628814,-5.70392656326294
GGIVUCSCCYLKPR-CMDGGOBGSA-N,GGIVUCSCCYLKPR,COc1cccc(/C=C/c2ccccn2)c1O,geom_drugs,True,batch3,-5.3155694007873535,0.3035670518875122,4.224514007568359,4.229793071746826,0.5841540694236755,0.7618350982666016,0.807250440120697,0.7457547783851624,0.529411792755127,1.0,1.8286763429641724,0.0,0.0,6.358279705047607,0.1558790206909179,0.0,0.6398822069168091,0.0,0.0,3.0,14.0,1.0,0.0,0.0,0.5879719853401184,-5.3155694007873535
GGNBIXQFUHIOOZ-UHFFFAOYSA-N,GGNBIXQFUHIOOZ,CN1CC(C(=O)O)Cc2c1ccc1ccccc21,geom_drugs,True,batch3,-5.412095546722412,0.3748427331447601,2.8657498359680176,2.425013542175293,2.574146747589112,0.8004587888717651,1.0,0.9929835200309752,0.6666666865348816,0.0,2.184531211853028,0.0,0.0954562127590179,4.47619104385376,0.6370518207550049,0.1434280425310135,0.1591705232858657,0.0,0.0,7.0,18.0,1.0,2.0,0.0,0.2148387134075164,-5.412095546722412
GHIDZVFAHLFUJK-UHFFFAOYSA-N,GHIDZVFAHLFUJK,Cc1cc(=O)[nH]c(C)c1Cc1ccc(Cl)cc1Cl,geom_drugs,True,batch3,-5.204560279846191,0.2698999047279358,3.990699529647827,4.956112384796143,2.238870620727539,0.8597562909126282,0.9409895539283752,0.7976417541503906,0.5555555820465088,1.0,1.85127341747284,0.0,0.0,3.536620616912842,0.3172908425331116,0.0,1.0,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.1505651921033859,-5.204560279846191
GHVJEAIVACAXIK-UHFFFAOYSA-N,GHVJEAIVACAXIK,Nc1ccc2c(c1)CC(=O)c1ccccc1S2,geom_drugs,True,batch3,-4.926108360290527,0.3656347692012787,3.675830364227295,3.4426591396331787,0.9298803806304932,0.7570179104804993,1.0,0.86733478307724,0.7058823704719543,0.0,2.316563606262207,0.0,0.0,5.096398830413818,0.3624564111232757,0.0,0.9399397373199464,1.0,0.2784123122692108,4.0,15.0,1.0,1.0,0.0,0.1615244746208191,-4.926108360290527
GIIZQNARHBSDFZ-UHFFFAOYSA-N,GIIZQNARHBSDFZ,COc1ccc2[nH]c3c(c2c1)CC(C)NC3=O,geom_drugs,True,batch3,-6.683428764343262,0.3628422915935516,3.010483264923096,3.638785600662232,1.675094485282898,0.7481003403663635,1.0,0.8195165395736694,0.7058823704719543,1.0,1.902817845344544,0.0,0.0,1.716687560081482,0.4715982973575592,0.0,0.5854527950286865,0.0,0.0,9.0,15.0,3.0,3.0,0.0,0.1499879211187362,-6.683428764343262
GIUMGIOTJZLCCG-UHFFFAOYSA-N,GIUMGIOTJZLCCG,COc1cccc(C(=O)Nc2ccccc2F)c1,geom_drugs,True,batch3,-6.109599113464356,0.3482113480567932,1.307342290878296,2.961207389831543,2.595071792602539,0.7788960337638855,1.0,1.0,0.8888888955116272,0.0,2.409098625183105,0.0,0.0,3.154592514038086,0.0,0.0,0.3788742125034332,0.0,0.0,1.0,20.0,2.0,1.0,0.0,0.1437814831733703,-6.109599113464356
GIVCCVDSSLCUQW-UHFFFAOYSA-N,GIVCCVDSSLCUQW,Cc1ccc(C(=O)NCc2ccco2)cc1Br,geom_drugs,True,batch3,-5.206870079040527,0.33318892121315,0.7732842564582825,1.323957085609436,3.205509185791016,0.7986810207366943,1.0,1.0,0.8823529481887817,0.0,2.2544426918029785,0.0,0.0,1.3809245824813845,0.6302133798599243,0.0,0.8299024701118469,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1382402777671814,-5.206870079040527
GJDFNBFJNARFOE-UHFFFAOYSA-N,GJDFNBFJNARFOE,CN1CCCN(Cc2cccc3ccccc23)CC1,geom_drugs,True,batch3,-5.324027061462402,0.2903076410293579,2.8728485107421875,2.395272254943848,1.876332402229309,0.9251039624214172,1.0,1.0,0.6315789222717285,0.0,2.260334014892578,0.0,0.0471321418881416,4.39920711517334,0.0,0.135047510266304,0.3729643225669861,0.0,0.0,5.0,26.0,2.0,0.0,0.0,0.1186665073037147,-5.324027061462402
GJLQJZJURLIBTR-UHFFFAOYSA-N,GJLQJZJURLIBTR,O=[N+]([O-])c1ccc2c(c1)CNc1ccccc1O2,geom_drugs,True,batch3,-6.545587539672852,0.3794618248939514,0.2227973192930221,1.7445255517959597,3.346779108047486,0.7398996353149414,1.0,1.0,0.9444444179534912,0.0,2.1421046257019043,0.0,0.0,4.035774230957031,0.2754431962966919,0.0,0.2457229346036911,0.0,0.0,6.0,20.0,4.0,2.0,0.0586666651070117,0.1626245379447937,-6.545587539672852
GJMBDRACCBGGMG-UHFFFAOYSA-N,GJMBDRACCBGGMG,Nc1ccc(C23CC4CC(CC(O)(C4)C2)C3)cc1,geom_drugs,True,batch3,-6.81495475769043,0.287365972995758,3.1285290718078613,2.4551219940185547,2.0228962898254395,0.8545950055122375,1.0,1.0,0.6666666865348816,1.0,1.8933343887329104,0.0,0.0,5.014092922210693,0.6191840767860413,0.0,0.8505171537399292,0.0,0.0,7.0,20.0,1.0,2.0,0.0,0.1612754166126251,-6.81495475769043
GJXXFBVXQNWIKI-UHFFFAOYSA-N,GJXXFBVXQNWIKI,CCc1nc2sc3c(c2c(=S)[nH]1)CC(C)(C)OC3,geom_drugs,True,batch3,-4.095312118530273,0.2477887868881225,4.937607288360596,3.9580371379852295,1.3325060606002808,0.8693906664848328,0.83167564868927,0.7757669687271118,0.4444444477558136,0.0,2.299121141433716,0.0,0.0,6.815678119659424,0.7362396121025085,0.0,0.523761510848999,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.1214982569217681,-4.095312118530273
GKCWCLGDUMXZMK-UHFFFAOYSA-N,GKCWCLGDUMXZMK,CCOC(=O)N1N=C(CC)CC1(O)C(F)(F)F,geom_drugs,True,batch3,-6.043407440185547,0.3704466819763183,0.4011842012405395,1.816672682762146,3.3951783180236816,0.7429963946342468,1.0,1.0,1.0,1.0,2.0465688705444336,0.0,0.0077352710068225,1.721226692199707,0.1581588685512542,0.0267258249223232,0.8939782977104187,0.0,0.0,7.0,21.0,5.0,2.0,0.0355000011622905,0.2873402535915375,-6.043407440185547
GKYXKCYNYGMLAF-UHFFFAOYSA-N,GKYXKCYNYGMLAF,Cc1cnc(C(=O)Nc2ccccc2F)cn1,geom_drugs,True,batch3,-5.8043084144592285,0.3984072208404541,0.6765819787979126,2.342832088470459,2.9547669887542725,0.7158709764480591,1.0,0.991767406463623,0.9411764740943908,0.0,2.392566204071045,0.0,0.0,2.972634077072144,0.0,0.0,0.3544251024723053,0.0,0.0,1.0,16.0,4.0,1.0,0.0,0.1530597507953643,-5.8043084144592285
GLCNSQWOANYMNW-UHFFFAOYSA-N,GLCNSQWOANYMNW,Cc1ccc(C=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1,geom_drugs,True,batch3,-5.633625030517578,0.3087023496627807,2.338905096054077,3.643951654434204,2.4133448600769043,0.8348673582077026,1.0,1.0,0.7647058963775635,0.0,2.3890559673309326,0.0,0.0,5.242977142333984,0.2749107480049133,0.0,0.5441943407058716,0.0,0.0,5.0,21.0,0.0,0.0,0.0,0.201762706041336,-5.633625030517578
GLCYWTAXMAFMTK-UHFFFAOYSA-N,GLCYWTAXMAFMTK,ON1C2CCCCC2N(O)C1c1ccccc1,geom_drugs,True,batch3,-6.742650985717773,0.3157327473163605,3.4400854110717773,3.4118146896362305,1.1322816610336304,0.7952401638031006,1.0,0.8195165395736694,0.7647058963775635,2.0,1.7799702882766724,0.0,0.0,4.556817531585693,0.4530621469020843,0.0,1.0,0.0,0.0,5.0,15.0,4.0,2.0,0.0,0.155312567949295,-6.742650985717773
GLJKSGRGQVRXNX-UHFFFAOYSA-N,GLJKSGRGQVRXNX,Cc1ccc(Nc2cc(C)c(O)c(C)c2)cc1,geom_drugs,True,batch3,-5.531572341918945,0.3252984285354614,2.9581615924835205,3.5102570056915283,1.827860832214356,0.8096630573272705,1.0,0.94516521692276,0.6470588445663452,0.0,2.2912373542785645,0.0,0.0,6.642336845397949,0.5404227375984192,0.0,0.8040199875831604,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.1365372091531753,-5.531572341918945
GLPIIXWINIELFA-UHFFFAOYSA-N,GLPIIXWINIELFA,O=[n+]1c2c(n([O-])c3c1CCCC3)CCCCC2,geom_drugs,True,batch3,-5.68841028213501,0.3742563724517822,4.262294769287109,2.977445602416992,1.1268792152404783,0.7993118166923523,0.9725199937820436,0.8495286703109741,0.5882353186607361,1.0,1.821037769317627,0.0,0.1297784298658371,3.833457946777344,0.7175436615943909,0.1434728503227234,0.8417322635650635,1.0,0.3020177483558655,10.0,17.0,2.0,2.0,0.0,0.2929925918579101,-5.68841028213501
GLRJFMWWBYTJKW-UHFFFAOYSA-N,GLRJFMWWBYTJKW,CCn1c2ccccc2c2cc(NC(C)=O)ccc21,geom_drugs,True,batch3,-5.028275012969971,0.2941541671752929,3.607353448867798,4.274784564971924,1.6099048852920532,0.8553691506385803,0.9888078570365906,0.8454599976539612,0.5789473652839661,0.0,2.2853286266326904,0.0,0.0,2.1283950805664062,0.1493530422449112,0.0,1.0,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.1195089742541313,-5.028275012969971
GLSZFCWQUSHZNG-UHFFFAOYSA-N,GLSZFCWQUSHZNG,Nc1ncnc2c1C1(CCCCC1)Cc1ccccc1-2,geom_drugs,True,batch3,-4.332305908203125,0.2046256959438324,4.83963680267334,4.016109943389893,1.5020731687545776,0.9068673849105836,0.7198113203048706,0.7198113203048706,0.4000000059604645,0.0,2.349430799484253,0.0,0.0,7.139736175537109,0.6438736319541931,0.0,0.444809079170227,0.0,0.0,2.0,13.0,0.0,0.0,0.0,0.2326050698757171,-4.332305908203125
GMAGNFAYMDDLNB-UHFFFAOYSA-N,GMAGNFAYMDDLNB,CC1(C)C(=S)N(Cc2ccccc2)c2ccccc21,geom_drugs,True,batch3,-4.3253092765808105,0.2135148495435714,4.676882743835449,4.580962657928467,0.95464026927948,0.909935474395752,0.7594321966171265,0.6979365348815918,0.4210526347160339,0.0,2.237277269363404,0.0,0.0,5.251335144042969,0.4926987886428833,0.0,1.0,0.0,0.0,3.0,14.0,1.0,0.0,0.0,0.1317534744739532,-4.3253092765808105
GMAVNMHUPHMOCL-UHFFFAOYSA-N,GMAVNMHUPHMOCL,Cc1ccc(C2(O)CCN3CCCCC32)cc1,geom_drugs,True,batch3,-6.971429824829102,0.3006427884101867,2.903021335601806,3.82582426071167,1.866408348083496,0.836845874786377,1.0,1.0,0.7058823704719543,1.0,1.813307285308838,0.0,0.0069897114299237,6.2155537605285645,0.2359625101089477,0.1357721090316772,0.4834524691104889,0.0,0.0,5.0,22.0,1.0,1.0,0.0,0.1380294263362884,-6.971429824829102
GMERFNQWMZJABL-UHFFFAOYSA-N,GMERFNQWMZJABL,O=C(Nc1cccc(F)c1)c1ccc2c(c1)OCO2,geom_drugs,True,batch3,-5.631165027618408,0.3360996544361114,3.52608323097229,4.889947414398193,2.3247487545013428,0.773620069026947,0.9749765992164612,0.7198113203048706,0.6315789222717285,1.0,2.0517938137054443,0.0,0.0,4.572686195373535,0.2478429675102234,0.0,0.8650896549224854,0.0,0.0,4.0,13.0,4.0,2.0,0.0,0.1589483469724655,-5.631165027618408
GMNKCURLOOEXOT-UHFFFAOYSA-N,GMNKCURLOOEXOT,Cc1ccsc1C(=O)NC(C)c1ccccc1,geom_drugs,True,batch3,-5.445578575134277,0.3197899758815765,1.931016206741333,3.5241453647613525,2.393550157546997,0.8176630735397339,1.0,0.9970521926879884,0.7647058963775635,0.0,2.317006349563598,0.0,0.0,2.1321005821228027,0.0,0.0,0.68710857629776,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.1593998968601226,-5.445578575134277
GMNYEVUYPXEERR-UHFFFAOYSA-N,GMNYEVUYPXEERR,CCC(=O)Nc1c(C)c(CC)nc2ccccc12,geom_drugs,True,batch3,-5.048486709594727,0.2687695920467376,3.982633352279663,4.450773239135742,1.318716049194336,0.8504372835159302,0.9165643453598022,0.7676295638084412,0.6111111044883728,1.0,1.7335492372512815,0.0,0.0,5.958539962768555,0.3557243049144745,0.0,1.0,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.145130455493927,-5.048486709594727
GMSRZDMPACNQBU-UHFFFAOYSA-N,GMSRZDMPACNQBU,O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)C1CC1,geom_drugs,True,batch3,-5.491321563720703,0.3088781833648681,3.3306632041931152,4.235183238983154,2.3010008335113525,0.7820215225219727,0.8923924565315247,0.7433376312255859,0.6470588445663452,1.0,1.978407382965088,0.0,0.0,6.342770576477051,0.3384862244129181,0.0,0.7019943594932556,0.0,0.0,2.0,11.0,1.0,1.0,0.0,0.316596120595932,-5.491321563720703
GMVWLPCRWKVKHO-UHFFFAOYSA-O,GMVWLPCRWKVKHO,COC(=O)C(c1ccccc1)[NH+]1CCCCCC1,geom_drugs,True,batch3,-5.170214653015137,0.3024121224880218,3.297229290008545,4.372748374938965,1.9281905889511108,0.8991827964782715,0.9709548354148864,0.7716982960700989,0.6111111044883728,0.0,2.2167117595672607,0.0,0.0718005150556564,4.168774127960205,0.307817131280899,0.0907875746488571,0.158806711435318,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.2462343275547027,-5.170214653015137
GMZKPSNHHJCDHS-UHFFFAOYSA-N,GMZKPSNHHJCDHS,Nc1c2c(nc3sc4c(c13)CCCCC4)CCCCC2,geom_drugs,True,batch3,-6.238386154174805,0.2523100674152374,4.457756996154785,4.741512298583984,1.1245826482772827,0.9689748883247375,1.0,0.9970521926879884,0.6000000238418579,2.0,1.6982485055923462,0.0,0.0280050318688154,5.262526512145996,0.0894258394837379,0.1622332483530044,0.5387199521064758,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.2228728234767913,-6.238386154174805
GNAMAIJQLFYMPO-UHFFFAOYSA-N,GNAMAIJQLFYMPO,CN1CCN(C(=O)N2c3ccccc3C=Cc3ccccc32)CC1,geom_drugs,True,batch3,-4.644389152526856,0.2683902382850647,3.861371994018554,4.304877758026123,1.402931571006775,1.0795412063598633,1.0,0.8754721879959106,0.5,0.0,2.192286491394043,0.0,0.0381850451231002,2.738543748855591,0.0,0.080545850098133,0.3813974559307098,0.0,0.0,10.0,19.0,4.0,2.0,0.0,0.1462773084640503,-4.644389152526856
GNLWTNBEUJSHOY-UHFFFAOYSA-N,GNLWTNBEUJSHOY,Cc1cc(OCCN2CC2)c2ccccc2n1,geom_drugs,True,batch3,-5.441285610198975,0.3512927591800689,3.298323392868042,4.367361545562744,2.2283763885498047,0.7895627021789551,1.0,0.8932783007621765,0.7058823704719543,0.0,2.1924877166748047,0.0,0.0251002889126539,5.321815013885498,0.1734060049057006,0.1547098457813263,0.4421388208866119,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.1816509962081909,-5.441285610198975
GNWIRYWGLDZKRK-UHFFFAOYSA-N,GNWIRYWGLDZKRK,Oc1ccccc1C1NN=C(c2ccccc2)S1,geom_drugs,True,batch3,-7.5035810470581055,0.3088587820529938,1.4589574337005615,1.0414451360702517,2.5605673789978027,0.8046451807022095,1.0,0.9929835200309752,0.7777777910232544,2.0,1.7244277000427246,0.0,0.0,3.9021224975585938,0.8482068777084351,0.0,0.8985746502876282,1.0,0.5660501718521118,3.0,17.0,2.0,1.0,0.0,0.1799842864274978,-7.5035810470581055
GNZNZCXRLQTPNF-UHFFFAOYSA-N,GNZNZCXRLQTPNF,O=C(O)c1c2c(nc3ccccc13)CCCCC2,geom_drugs,True,batch3,-3.3900516033172607,0.3369011878967285,4.417773246765137,4.5425519943237305,1.1140128374099731,0.7987096905708313,1.0,0.9232904314994812,0.5555555820465088,1.0,1.7635682821273804,0.0,0.0305184964090585,5.021068572998047,0.0,0.139847531914711,0.6160469055175781,0.0,0.0,2.0,18.0,1.0,1.0,0.0,0.1570708751678466,-3.3900516033172607
GNZYHWLPACASRA-UHFFFAOYSA-N,GNZYHWLPACASRA,O=C(Nc1ccc(F)cc1)c1nsc(Cl)c1Cl,geom_drugs,True,batch3,-5.420838356018066,0.3729582130908966,1.112849235534668,2.5018398761749268,3.009692907333374,0.7479569911956787,1.0,0.9168045520782472,0.8823529481887817,0.0,2.549509763717652,0.0,0.0,1.6041860580444336,0.4511358141899109,0.0,1.0,0.0,0.0,1.0,14.0,3.0,0.0,0.0,0.1831959187984466,-5.420838356018066
GOARQAIUWMZDRT-UHFFFAOYSA-N,GOARQAIUWMZDRT,Cc1ccc(NC(=O)N2CCc3ccccc32)cc1,geom_drugs,True,batch3,-5.916217803955078,0.3074563443660736,2.349369764328003,3.570195436477661,2.025520086288452,0.852817177772522,1.0,0.9711086750030518,0.6842105388641357,0.0,2.317275047302246,0.0,0.0202918164432048,3.664777994155884,0.2922097146511078,0.042835596948862,0.6312085390090942,0.0,0.0,9.0,18.0,3.0,1.0,0.0,0.2874049842357635,-5.916217803955078
GOCLCXMPQLCVCH-UHFFFAOYSA-N,GOCLCXMPQLCVCH,CCC1CCc2c([nH]c3ccccc3c2=O)O1,geom_drugs,True,batch3,-6.69320821762085,0.3592005372047424,1.226976990699768,2.5694057941436768,2.98068904876709,0.7650179266929626,1.0,1.0,1.0,0.0,2.181947469711304,0.0,0.0,4.476628303527832,0.2373209148645401,0.0,1.0,0.0,0.0,12.0,26.0,3.0,2.0,0.0,0.1878702491521835,-6.69320821762085
GOFCGLXPPQNPNI-UHFFFAOYSA-O,GOFCGLXPPQNPNI,C[NH+]1CCCC(OC(=O)c2cccc(Cl)c2)C1,geom_drugs,True,batch3,-5.985288143157959,0.3224135637283325,0.3287427127361297,1.547552227973938,3.3452816009521484,0.8315412402153015,1.0,1.0,0.8823529481887817,0.0,2.263975143432617,0.0,0.0258937329053878,1.042622447013855,0.8932551145553589,0.0828946381807327,1.0,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.135291188955307,-5.985288143157959
GOGJRFNEEFBJIN-UHFFFAOYSA-N,GOGJRFNEEFBJIN,Cc1ccc(NC(=O)c2ocnc2C)cc1Cl,geom_drugs,True,batch3,-5.377317428588867,0.3624231219291687,2.905707836151123,3.80368709564209,1.7267576456069946,0.7610036134719849,1.0,0.9070757627487184,0.7058823704719543,0.0,2.226793050765991,0.0,0.0,4.152746200561523,0.4223752319812774,0.0,1.0,0.0,0.0,4.0,16.0,2.0,2.0,0.0,0.1568156778812408,-5.377317428588867
GOTMKOSCLKVOGG-OAHLLOKOSA-O,GOTMKOSCLKVOGG,C[NH+]1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1,geom_drugs,True,batch3,-6.255366802215576,0.2171345353126526,4.517940521240234,5.273674964904785,2.05271863937378,0.9557849168777466,0.8973469734191895,0.8973469734191895,0.449999988079071,2.0,1.6838128566741943,0.0,0.0017607118934392,6.954596042633057,0.0,0.1194757223129272,0.7575753331184387,0.0,0.0,1.0,18.0,0.0,1.0,0.0,0.154620349407196,-6.255366802215576
GOVCMCBRRHXKQX-UHFFFAOYSA-N,GOVCMCBRRHXKQX,Cc1c(O)ccc2c3c(c(=O)oc12)CCC(C)C3,geom_drugs,True,batch3,-5.066241264343262,0.3348906636238098,3.2946131229400635,4.176208972930908,1.9875290393829343,0.811526894569397,1.0,0.86733478307724,0.7222222089767456,0.0,2.17000699043274,0.0,0.0242097359150648,4.852994918823242,0.3383728265762329,0.0479353331029415,0.688875675201416,0.0,0.0,5.0,14.0,3.0,2.0,0.0,0.6835847496986389,-5.066241264343262
GPFZCAXPOCRRIN-UHFFFAOYSA-N,GPFZCAXPOCRRIN,O=C(NCCc1ccccc1)c1ccncc1,geom_drugs,True,batch3,-5.395510196685791,0.350029855966568,1.2710373401641846,1.0989320278167725,2.751763820648194,0.7765734791755676,1.0,1.0,0.8235294222831726,0.0,2.260934829711914,0.0,0.0,2.452059745788574,0.0,0.0,0.4745116531848907,0.0,0.0,7.0,20.0,3.0,1.0,0.0,0.147476777434349,-5.395510196685791
GPSUPBMZQAGMSS-UHFFFAOYSA-N,GPSUPBMZQAGMSS,O=S(=O)(c1ccccc1)N1CCCc2ccccc21,geom_drugs,True,batch3,-4.198846340179443,0.2509337365627289,4.548646450042725,3.311969757080078,0.513674259185791,0.863713264465332,0.8331601023674011,0.5722878575325012,0.5263158082962036,0.0,2.210500955581665,0.0,0.0,3.4079301357269287,0.5891297459602356,0.0,0.3225376605987549,0.0,0.0,6.0,11.0,3.0,0.0,0.0,0.1489074677228927,-4.198846340179443
GPTVDKAAFOCJDF-UHFFFAOYSA-N,GPTVDKAAFOCJDF,C=CCc1ccccc1OCCn1ccnc1,geom_drugs,True,batch3,-5.79734468460083,0.4023083746433258,0.1653529554605484,1.6243000030517578,3.370616912841797,0.8018924593925476,1.0,1.0,1.0,0.0,2.1897308826446533,0.0,0.1588087528944015,4.088826656341553,0.5581955313682556,0.1934857219457626,0.3695715963840484,0.0,0.0,15.0,29.0,3.0,1.0,0.0,0.1503294855356216,-5.79734468460083
GQADUFZVZPUJGA-UHFFFAOYSA-N,GQADUFZVZPUJGA,O=C(Cc1c(F)cccc1Cl)Nc1ccccn1,geom_drugs,True,batch3,-6.472392559051514,0.3419183492660522,2.0396201610565186,3.181239366531372,3.0156445503234863,0.7870393991470337,1.0,0.9318031668663024,0.7777777910232544,0.0,2.168665170669556,0.0,0.0,3.712659358978272,0.0,0.0,0.94278746843338,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.1382796317338943,-6.472392559051514
GQQDHADMSIWBFT-UHFFFAOYSA-O,GQQDHADMSIWBFT,CC1(C)C2CCC1(C)C([NH2+]c1ccccc1)C2,geom_drugs,True,batch3,-6.137821674346924,0.2861511409282684,1.895219683647156,3.422928810119629,2.5213866233825684,0.8774480223655701,1.0,1.0,0.8235294222831726,0.0,2.3509254455566406,0.0,0.0,2.171427011489868,0.802709698677063,0.0,1.0,0.0,0.0,12.0,31.0,1.0,1.0,0.0,0.1390688717365265,-6.137821674346924
GQTFVOFULFGXKU-UHFFFAOYSA-N,GQTFVOFULFGXKU,O=C(Nc1cccc(C(F)(F)F)c1)C1CCCO1,geom_drugs,True,batch3,-5.261274814605713,0.3396969437599182,3.628058433532715,2.497197389602661,0.8101041316986084,0.7630107402801514,0.9490799903869628,0.7498234510421753,0.5555555820465088,1.0,1.857146382331848,0.0,0.0035931570455431,5.319991111755371,0.9295722842216492,0.0110521139577031,0.8906161189079285,0.0,0.0,7.0,16.0,3.0,2.0,0.0,0.149787425994873,-5.261274814605713
GQZVPBYGGIQINZ-UHFFFAOYSA-N,GQZVPBYGGIQINZ,O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O,geom_drugs,True,batch3,-4.3624677658081055,0.3310376703739166,4.737994194030762,5.425508499145508,1.667583465576172,0.6870537400245667,0.6881270408630371,0.4944573938846588,0.5,1.0,1.9596705436706543,0.0,9.132946615864055e-06,8.301802635192871,0.0822675600647926,0.0122359292581677,0.5719087719917297,0.0,0.0,1.0,8.0,3.0,3.0,0.1270000040531158,0.3717454373836517,-4.3624677658081055
GRMLSWNXTZJLAQ-UHFFFAOYSA-N,GRMLSWNXTZJLAQ,CC1(C(=O)C2=NNCC2c2ccccc2)CO1,geom_drugs,True,batch3,-5.361032485961914,0.3463369905948639,2.7645578384399414,2.0874319076538086,2.6065049171447754,0.7686021327972412,1.0,0.8973469734191895,0.7647058963775635,1.0,2.01822280883789,0.0,0.0,1.6694551706314087,0.4412383139133453,0.0,0.8539671301841736,0.0,0.0,7.0,17.0,4.0,2.0,0.0,0.1658099740743637,-5.361032485961914
GRPQOZSPLANUIZ-UHFFFAOYSA-N,GRPQOZSPLANUIZ,CCOc1ccccc1C(=O)Nc1nccs1,geom_drugs,True,batch3,-4.4484639167785645,0.3182675540447235,3.459937334060669,2.5049023628234863,1.4351048469543457,0.7657921314239502,0.8387470841407776,0.5463443398475647,0.5882353186607361,0.0,2.190239667892456,0.0,0.0,2.396566152572632,0.6568872332572937,0.0,0.2097355276346206,1.0,0.6975678205490112,4.0,10.0,3.0,1.0,0.0,0.1614808142185211,-4.4484639167785645
GSJHEXAWONKCRF-UHFFFAOYSA-O,GSJHEXAWONKCRF,C[NH+]1CCCC(OC(=O)c2ccccc2F)C1,geom_drugs,True,batch3,-6.593363761901856,0.3470201194286346,0.3317121565341949,1.4620730876922607,3.2828798294067383,0.7960430383682251,1.0,1.0,0.9411764740943908,0.0,2.20678448677063,0.0,0.0264084320515394,1.055077314376831,0.8994603157043457,0.0834173858165741,1.0,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.1355830281972885,-6.593363761901856
GSMVTQDRELNXRQ-UHFFFAOYSA-N,GSMVTQDRELNXRQ,O=C(NCCc1ccc(F)cc1)c1ccco1,geom_drugs,True,batch3,-5.024936676025391,0.3682692646980285,2.4762091636657715,2.3559460639953613,3.281442165374756,0.7447742223739624,0.9709548354148864,0.7716982960700989,0.6470588445663452,0.0,2.4946658611297607,0.0,0.0,2.4595043659210205,0.0,0.0,0.4470661580562591,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1126122027635574,-5.024936676025391
GSNFMXQJEVRGBQ-UHFFFAOYSA-N,GSNFMXQJEVRGBQ,c1ccc2cc(CN3CCOCC3)ccc2c1,geom_drugs,True,batch3,-6.451772212982178,0.3974528312683105,1.170246124267578,2.6806766986846924,2.7669517993927,0.7951540946960449,1.0,1.0,0.8235294222831726,0.0,2.1634678840637207,0.0,0.1370135247707367,3.526817321777344,0.4804884791374206,0.140721395611763,1.0,0.0,0.0,6.0,25.0,1.0,1.0,0.0,0.1339187175035476,-6.451772212982178
GTFIVFQZCAURMT-UHFFFAOYSA-N,GTFIVFQZCAURMT,CC1CN(C(=S)Nc2cccc(F)c2)CC(C)O1,geom_drugs,True,batch3,-5.45347261428833,0.2694757878780365,3.591505527496338,3.9251396656036377,1.7428160905838013,0.8636845946311951,0.9072709679603576,0.6707769632339478,0.6111111044883728,0.0,2.441781759262085,0.0,0.0,4.262669563293457,0.3811856210231781,0.0,0.8112213015556335,0.0,0.0,5.0,12.0,2.0,3.0,0.0,0.139478400349617,-5.45347261428833
GTPYQFHGQXCNNG-UHFFFAOYSA-N,GTPYQFHGQXCNNG,Cc1cccc(NC(=O)Cc2ccc(F)cc2)c1,geom_drugs,True,batch3,-5.367076396942139,0.3264900147914886,0.6991498470306396,2.274741649627685,2.985047578811645,0.8079712986946106,1.0,1.0,0.8888888955116272,0.0,2.353311538696289,0.0,0.0,3.2613348960876465,0.0,0.0,0.4944977164268493,0.0,0.0,1.0,21.0,2.0,1.0,0.0,0.1585263013839721,-5.367076396942139
GTRWSTBFARSWCZ-UHFFFAOYSA-N,GTRWSTBFARSWCZ,CSc1n[nH]c(-c2ccc(C(F)(F)F)cc2)n1,geom_drugs,True,batch3,-5.71611213684082,0.3972224593162536,1.7316068410873413,3.1646275520324707,2.6303963661193848,0.7179928421974182,1.0,0.8195165395736694,0.7647058963775635,0.0,2.101639986038208,0.0,0.0009839506819844,5.897609710693359,0.2991272807121277,0.0121368002146482,0.5982519388198853,0.0,0.0,2.0,14.0,3.0,0.0,0.0,0.0890684276819229,-5.71611213684082
GUQFXEDFHKDXSV-UHFFFAOYSA-N,GUQFXEDFHKDXSV,O=C(Nc1ccccc1Cl)c1cc[n+]([O-])cc1,geom_drugs,True,batch3,-6.632264137268066,0.3801770508289337,1.2156248092651367,2.759544849395752,2.759652853012085,0.739010751247406,1.0,1.0,0.9411764740943908,0.0,2.355554819107056,0.0,0.0,3.2451300621032715,0.0,0.0,0.398194819688797,0.0,0.0,1.0,19.0,3.0,1.0,0.0,0.1457772552967071,-6.632264137268066
GUUHSHAWOOMFMF-UHFFFAOYSA-N,GUUHSHAWOOMFMF,S=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1,geom_drugs,True,batch3,-6.004881858825684,0.2749733626842499,0.8381896018981934,1.62327778339386,3.406120538711548,0.905978500843048,1.0,0.8932783007621765,0.7222222089767456,0.0,2.3068413734436035,0.0,0.0,1.1464213132858276,0.7749395370483398,0.0,1.0,0.0,0.0,3.0,16.0,0.0,0.0,0.0,0.1409327536821365,-6.004881858825684
GUWFMCXVCVJBRN-UHFFFAOYSA-N,GUWFMCXVCVJBRN,Fc1cccc(NC(=S)Nc2cccnc2)c1,geom_drugs,True,batch3,-5.651096343994141,0.3438271284103393,3.676002740859986,4.192583560943604,1.298674702644348,0.7509677410125732,0.9332144260406494,0.6707769632339478,0.6470588445663452,1.0,1.915359616279602,0.0,0.0,4.296378612518311,0.3695834577083587,0.0,0.6531985998153687,0.0,0.0,3.0,12.0,2.0,2.0,0.0,0.4399957656860351,-5.651096343994141
GVDKBXHEOHGAOA-UHFFFAOYSA-N,GVDKBXHEOHGAOA,CC(C)C(=O)NC(=S)N1CCc2ccccc21,geom_drugs,True,batch3,-4.35176420211792,0.2912492752075195,4.402440547943115,3.3599421977996826,-0.0397135913372039,0.8239426612854004,0.9425209760665894,0.6501182317733765,0.5882353186607361,1.0,2.0316286087036133,0.0,0.0,2.886281013488769,0.6277516484260559,0.0,0.7098122239112854,0.0,0.0,10.0,14.0,3.0,2.0,0.0,0.1197310164570808,-4.35176420211792
GVFXUWOGVLCKTC-UHFFFAOYSA-N,GVFXUWOGVLCKTC,CC(C)(C)NC(=O)C12CC3CC(CC(Cl)(C3)C1)C2,geom_drugs,True,batch3,-5.331081390380859,0.2670469880104065,3.097074747085572,3.875944375991821,1.847786903381348,0.93287456035614,1.0,1.0,0.6666666865348816,0.0,2.201674222946167,0.0,0.0,3.066227436065674,0.5359020233154297,0.0,0.6489624381065369,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.1206697598099708,-5.331081390380859
GVNIIKWNUMLECX-UHFFFAOYSA-O,GVNIIKWNUMLECX,CN=C1c2cc3c(Br)c(OC)ccc3n2CC[NH+]1C,geom_drugs,True,batch3,-6.133791446685791,0.2789806425571441,2.783449411392212,1.895252704620361,1.9959214925765991,0.9056057333946228,1.0,0.9224947094917296,0.6315789222717285,0.0,2.169453382492065,0.0,0.0086231799796223,6.510742664337158,0.5353301763534546,0.1335810273885727,0.198794811964035,0.0,0.0,4.0,15.0,2.0,2.0,0.0,0.1955248266458511,-6.133791446685791
GVOCFAINBIGULA-UHFFFAOYSA-N,GVOCFAINBIGULA,Cc1cc(=O)[nH]c(N2CCc3ccccc3C2)n1,geom_drugs,True,batch3,-6.849973678588867,0.3227681219577789,2.2411117553710938,1.974776029586792,2.3673503398895264,0.7992544770240784,1.0,0.9970521926879884,0.7222222089767456,1.0,1.8732938766479488,0.0,0.0,5.540519237518311,0.3474644422531128,0.0,0.1140984818339347,0.0,0.0,10.0,20.0,3.0,1.0,0.0,0.1193966716527938,-6.849973678588867
GVOXLTHOISSAGB-UHFFFAOYSA-O,GVOXLTHOISSAGB,COc1ccc(C2=CSC3=NCC[NH+]23)cc1F,geom_drugs,True,batch3,-6.571053504943848,0.3771471083164215,1.929492473602295,3.3695554733276367,2.3059003353118896,0.7575914263725281,1.0,1.0,0.8235294222831726,0.0,2.251865863800049,0.0,0.0266111642122268,5.630675792694092,0.4533945918083191,0.116556592285633,0.5698963403701782,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1271747350692749,-6.571053504943848
GVPIXRLYKVFFMK-UHFFFAOYSA-N,GVPIXRLYKVFFMK,CN1CCC2=C(C1)c1ccccc1Cc1ccccc12,geom_drugs,True,batch3,-4.398402214050293,0.2425675243139267,4.675285339355469,5.544863700866699,1.9182031154632568,0.9197419285774232,0.8714034557342529,0.8714034557342529,0.449999988079071,0.0,2.1071910858154297,0.0,0.0090959267690777,6.52668046951294,0.4189404845237732,0.1446803957223892,1.0,0.0,0.0,1.0,17.0,0.0,0.0,0.0,0.169069692492485,-4.398402214050293
GVTOEZZDHBYAFH-UHFFFAOYSA-N,GVTOEZZDHBYAFH,Cc1nn(C)cc1C(=O)Nc1ccccc1Br,geom_drugs,True,batch3,-5.970699787139893,0.3413712084293365,1.310582995414734,2.569267749786377,2.976495742797852,0.7877562642097473,1.0,1.0,0.8823529481887817,0.0,2.1913092136383057,0.0,0.0,2.660237073898315,0.0,0.0,0.7361682653427124,0.0,0.0,2.0,19.0,3.0,0.0,0.0,0.1411564946174621,-5.970699787139893
GVXBHSBKKJRBMS-UHFFFAOYSA-O,GVXBHSBKKJRBMS,COc1ccc2c(c1)c1c3n2CC[NH+](C)C3=NCC1,geom_drugs,True,batch3,-5.920988082885742,0.2977952659130096,3.740176916122437,4.0890421867370605,1.3732681274414062,0.8548530340194702,1.0,0.9192217588424684,0.6315789222717285,0.0,2.16774320602417,0.0,0.0012610713019967,7.570050716400146,0.3571658432483673,0.1493506878614425,0.2905336320400238,0.0,0.0,2.0,17.0,2.0,2.0,0.0,0.1574683189392089,-5.920988082885742
GWWFWJHLVMRGQR-UHFFFAOYSA-N,GWWFWJHLVMRGQR,O=C(Nc1ncccc1Cl)c1cccc(F)c1,geom_drugs,True,batch3,-5.854834079742432,0.3910678327083587,1.5319252014160156,2.840959072113037,2.914015531539917,0.7253333330154419,1.0,0.9548940062522888,0.8235294222831726,0.0,2.3279013633728027,0.0,0.0,2.892308473587036,0.0,0.0,0.7521960139274597,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.1295849829912185,-5.854834079742432
GWWLWDURRGNSRS-UHFFFAOYSA-O,GWWLWDURRGNSRS,C[NH+](C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,geom_drugs,True,batch3,-3.7091915607452393,0.2722088694572449,4.789413928985596,4.661267280578613,0.8072329163551331,1.0908674001693726,0.9888547658920288,0.9014156460762024,0.409090906381607,0.0,2.31142258644104,0.0,0.0534439198672771,2.606426477432251,0.0,0.1167298704385757,0.1559142470359802,0.0,0.0,8.0,20.0,1.0,1.0,0.0,0.1399686187505722,-3.7091915607452393
GXYFLPRTLQAZPW-UHFFFAOYSA-N,GXYFLPRTLQAZPW,CC(=O)OCc1cc2cccc(C)c2[nH]c1=O,geom_drugs,True,batch3,-6.551199436187744,0.3670966923236847,2.03749680519104,1.3880265951156616,2.481995820999145,0.7545806169509888,1.0,0.9192217588424684,0.8235294222831726,1.0,1.84133529663086,0.0,0.0210973490029573,2.82532811164856,0.0,0.0437018014490604,0.7220542430877686,0.0,0.0,6.0,17.0,4.0,2.0,0.0,0.1457637250423431,-6.551199436187744
GYEAWEXUZSBOFM-UHFFFAOYSA-N,GYEAWEXUZSBOFM,CCN(CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1,geom_drugs,True,batch3,-4.630607128143311,0.2575239539146423,3.544849395751953,4.528109073638916,2.2178938388824463,0.9842007160186768,1.0,1.0,0.6666666865348816,0.0,2.2684414386749268,0.0,0.0,4.025583744049072,0.0,0.0,0.3158542811870575,0.0,0.0,4.0,22.0,1.0,1.0,0.0,0.1420648545026779,-4.630607128143311
GYLAABIXMKDEBS-UHFFFAOYSA-N,GYLAABIXMKDEBS,O=C1CCCC2=C1C(c1cccs1)Nc1ccccc1N2,geom_drugs,True,batch3,-5.579876899719238,0.2544961869716644,3.9413540363311768,3.116917848587036,1.5887818336486816,0.9436559081077576,1.0,0.7716982960700989,0.523809552192688,1.0,2.0965394973754883,0.0,0.0,2.834003448486328,0.5445892214775085,0.0,0.3986594974994659,1.0,0.2752074599266052,7.0,15.0,3.0,3.0,0.0,0.2310376018285751,-5.579876899719238
GYOSMBVCCHJYGS-UHFFFAOYSA-N,GYOSMBVCCHJYGS,Cn1c(C(O)c2ccccc2F)nc(Cl)c1Cl,geom_drugs,True,batch3,-6.509210586547852,0.342940092086792,2.6280782222747803,1.994629144668579,2.457892179489136,0.7651326060295105,0.975325644016266,0.7704821825027466,0.7058823704719543,1.0,1.7090692520141602,0.0,0.0,3.9389030933380127,0.2025727331638336,0.0,0.1791692227125167,1.0,0.8119874000549316,9.0,13.0,3.0,2.0,0.0,0.1377399116754531,-6.509210586547852
GYOVQZDXSHTPBS-UHFFFAOYSA-N,GYOVQZDXSHTPBS,O=[N+]([O-])c1cc(Cl)ccc1Nc1ccccc1,geom_drugs,True,batch3,-6.459690570831299,0.3795772194862366,0.790549099445343,1.4436920881271362,3.2421817779541016,0.7397562861442566,1.0,1.0,0.9411764740943908,0.0,2.256123304367065,0.0,0.0,1.5260285139083862,0.6790129542350769,0.0,0.8355485796928406,0.0,0.0,4.0,20.0,4.0,1.0,0.0,0.700313925743103,-6.459690570831299
GYTOODLZJOYSOY-UHFFFAOYSA-N,GYTOODLZJOYSOY,O=C1Nc2ccccc2N=C(c2ccccc2)C1Br,geom_drugs,True,batch3,-5.345968723297119,0.2786199450492859,4.084729671478272,4.769917964935303,1.948936939239502,0.844473123550415,0.942507803440094,0.7676295638084412,0.5789473652839661,1.0,1.888567328453064,0.0,0.0,4.821354389190674,0.3801269233226776,0.0,0.7716418504714966,0.0,0.0,0.0,13.0,2.0,2.0,0.0,0.2155068218708038,-5.345968723297119
GYYGSDATUUQLDS-UHFFFAOYSA-N,GYYGSDATUUQLDS,CC1(C)C2CCC1(C)C1(C2)NC(=O)c2ccccc2O1,geom_drugs,True,batch3,-6.462038516998291,0.2684271931648254,2.277899265289306,1.709747076034546,2.3146395683288574,0.92756986618042,1.0,1.0,0.800000011920929,0.0,2.1840059757232666,0.0,0.0,3.4858851432800293,0.612310528755188,0.0,0.6797150373458862,0.0,0.0,14.0,31.0,2.0,2.0,0.0,0.177235946059227,-6.462038516998291
GZDZCMJGXHRZEB-UHFFFAOYSA-N,GZDZCMJGXHRZEB,O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)C1CC1,geom_drugs,True,batch3,-4.454617977142334,0.346180260181427,2.3809032440185547,3.809749126434326,2.375837802886963,0.7815054059028625,1.0,0.7198113203048706,0.7058823704719543,0.0,2.5739707946777344,0.0,0.0,1.573897361755371,0.4932703971862793,0.0,1.0,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1366679221391677,-4.454617977142334
GZFQZWPGQSJZQQ-UHFFFAOYSA-N,GZFQZWPGQSJZQQ,Cc1nn(-c2ccccc2)c2c1C(O)CC(C)(C)C2,geom_drugs,True,batch3,-5.260515213012695,0.2767733335494995,3.926653861999512,4.431013107299805,1.6029568910598757,0.9008172154426576,1.0,0.9192217588424684,0.6315789222717285,0.0,2.351503372192383,0.0,0.0,6.370823383331299,0.5331330895423889,0.0,1.0,0.0,0.0,2.0,16.0,2.0,0.0,0.0,0.108036495745182,-5.260515213012695
GZLIJWZMVKOSNV-UHFFFAOYSA-N,GZLIJWZMVKOSNV,COc1cc(C(=S)N2CCCC2)cc(Cl)c1O,geom_drugs,True,batch3,-3.619514226913452,0.2829944491386413,4.809449195861816,5.026453495025635,1.5894215106964111,0.825261652469635,0.872934877872467,0.7238799929618835,0.529411792755127,0.0,2.111621141433716,0.0,0.0,8.406222343444824,0.3415785133838653,0.0,0.4587732851505279,0.0,0.0,2.0,15.0,1.0,0.0,0.0,0.1163480877876281,-3.619514226913452
GZUXSYWANTVMEE-UHFFFAOYSA-N,GZUXSYWANTVMEE,Cc1sc(N)nc1-c1ccc2c(c1)OCCO2,geom_drugs,True,batch3,-6.238629341125488,0.3676491975784302,2.03092622756958,3.297807216644287,2.8614096641540527,0.7545232772827148,1.0,0.9711086750030518,0.7647058963775635,0.0,2.19284987449646,0.0,0.0,6.032599925994873,0.2161870598793029,0.0,0.5514566898345947,0.0,0.0,5.0,19.0,3.0,3.0,0.0,0.1358976811170578,-6.238629341125488
GZVJKFGGXKFNMC-UHFFFAOYSA-N,GZVJKFGGXKFNMC,O=C(Nc1ccccc1-c1ccccc1)C1CCC1,geom_drugs,True,batch3,-4.042291641235352,0.2526014447212219,4.2567667961120605,5.457714557647705,2.5328598022460938,0.8782508969306946,0.8672278523445129,0.7238799929618835,0.4736842215061188,0.0,2.284450054168701,0.0,0.0,3.423551559448242,0.0,0.0,0.6796263456344604,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.1685215681791305,-4.042291641235352
GZVKNHFSCYEGID-UHFFFAOYSA-N,GZVKNHFSCYEGID,O=S1(=O)CC2SC(=S)N(c3ccccc3)C2C1,geom_drugs,True,batch3,-4.778511047363281,0.322379469871521,3.4940741062164307,2.8514068126678467,2.56791090965271,0.799942672252655,0.9604603052139282,0.5244695544242859,0.6470588445663452,0.0,2.4203226566314697,0.0,0.0,2.285423040390014,0.0,0.0,0.4165584743022918,0.0,0.0,7.0,11.0,3.0,1.0,0.0,0.2266783118247985,-4.778511047363281
GZXCBDLLTSBMAH-UHFFFAOYSA-N,GZXCBDLLTSBMAH,Cc1ccc(C(=O)Nc2cccnc2Cl)cc1Cl,geom_drugs,True,batch3,-5.566498756408691,0.3010647296905517,3.787298202514648,4.794656753540039,2.5664379596710205,0.821992814540863,0.9766618609428406,0.8333140015602112,0.6111111044883728,1.0,1.8802525997161863,0.0,0.0,4.859290599822998,0.183281734585762,0.0,0.690666913986206,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1527407616376876,-5.566498756408691
HABUOKHHUUMQPB-UHFFFAOYSA-N,HABUOKHHUUMQPB,CC(=O)NC(c1ccccc1)c1cccnc1,geom_drugs,True,batch3,-5.291663646697998,0.3176702558994293,3.670974016189575,4.119460105895996,1.4693832397460938,0.7754265069961548,0.9069556593894958,0.8454599976539612,0.5882353186607361,1.0,1.9008978605270384,0.0,0.0,5.13036060333252,0.5097959637641907,0.0,0.4045467674732208,0.0,0.0,6.0,15.0,1.0,1.0,0.0,0.170577272772789,-5.291663646697998
HASRMKAJHCVHOP-RVDMUPIBSA-N,HASRMKAJHCVHOP,CC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)sc2ccccc21,geom_drugs,True,batch3,-6.689271926879883,0.2520163953304291,1.5373647212982178,1.397979974746704,2.925368547439575,1.0548243522644043,1.0,1.0,0.761904776096344,0.0,2.1299407482147217,0.0,0.0,2.121889352798462,0.0026263818144798,0.0,0.6864453554153442,0.0,0.0,13.0,27.0,1.0,0.0,0.0,0.5295460820198059,-6.689271926879883
HATMOXGFESVUOV-UHFFFAOYSA-N,HATMOXGFESVUOV,Cn1nc(NC(=O)C(C)(C)C)c2c(F)cccc21,geom_drugs,True,batch3,-4.429356575012207,0.3173543512821197,3.1524758338928223,3.849461555480957,1.7055968046188354,0.8213046789169312,1.0,0.9480178356170654,0.7777777910232544,0.0,2.444525241851806,0.0,0.0,2.989671230316162,0.0,0.0,0.6104968786239624,0.0,0.0,5.0,19.0,4.0,1.0,0.0,0.136399820446968,-4.429356575012207
HAXRUOPYSZWQND-UHFFFAOYSA-N,HAXRUOPYSZWQND,O=S1(=O)C=C(N2CCCCC2)c2ccccc21,geom_drugs,True,batch3,-5.315454483032227,0.3414368033409118,3.624750852584839,2.716501951217652,1.579124927520752,0.7876702547073364,1.0,0.949233889579773,0.5882353186607361,0.0,2.2254650592803955,0.0,0.0,5.012449741363525,0.5538341403007507,0.0,0.332101821899414,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.1209733486175537,-5.315454483032227
HBEIWQYSNGCUDK-UHFFFAOYSA-N,HBEIWQYSNGCUDK,Cc1nnc(N2CCCCC2)c2ccccc12,geom_drugs,True,batch3,-5.213389873504639,0.3393436670303345,3.968116521835327,4.364618301391602,1.4742755889892578,0.7916272282600403,1.0,0.8754721879959106,0.5882353186607361,1.0,1.8813318014144893,0.0,0.0242361109703779,4.790922164916992,0.232156291604042,0.0912633538246154,0.8262538313865662,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.1253986805677414,-5.213389873504639
HBGYOKOCPHASLN-UHFFFAOYSA-N,HBGYOKOCPHASLN,CC(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,geom_drugs,True,batch3,-7.014020919799805,0.3389552533626556,1.859550833702088,3.1935408115386963,2.592289686203003,0.7926595211029053,1.0,1.0,0.800000011920929,0.0,2.5540404319763184,0.0,0.0028755490202456,1.0352308750152588,0.9526455998420716,0.0092794280499219,1.0,0.0,0.0,2.0,18.0,1.0,1.0,0.0,0.2081978023052215,-7.014020919799805
HBKGGRWYRVVBDZ-UHFFFAOYSA-N,HBKGGRWYRVVBDZ,CC(=O)NC(c1ccc(F)cc1)c1cccnc1,geom_drugs,True,batch3,-5.608016490936279,0.3091874718666076,3.38814926147461,3.927268505096436,1.5700278282165527,0.794523298740387,0.9316830039024352,0.8701874017715454,0.6111111044883728,1.0,1.9241021871566768,0.0,0.0,5.162956237792969,0.5083121061325073,0.0,0.4083802402019501,0.0,0.0,6.0,16.0,1.0,1.0,0.0,0.2162513732910156,-5.608016490936279
HBOONMYJMCXSGD-UHFFFAOYSA-N,HBOONMYJMCXSGD,Cc1ccc(NC(=O)N(C)c2ccccc2)cc1,geom_drugs,True,batch3,-4.906821250915527,0.3208875358104706,1.2384551763534546,2.768679618835449,3.050403118133545,0.8307957053184509,1.0,1.0,0.7777777910232544,0.0,2.343993902206421,0.0,0.0214643366634845,3.0263121128082275,0.0,0.0432536602020263,0.4266004562377929,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.1643452793359756,-4.906821250915527
HBPFWZIEFIBTSQ-UHFFFAOYSA-N,HBPFWZIEFIBTSQ,Cc1cc(F)c(F)c(C(=O)N2CCN(C)CC2)c1Cl,geom_drugs,True,batch3,-6.032812595367432,0.2895759046077728,2.000539779663086,3.223193883895874,2.9152560234069824,0.87082439661026,1.0,1.0,0.7894737124443054,0.0,2.215526580810547,0.0,0.0008585812174715,7.390133857727051,0.0210898909717798,0.1383765637874603,0.3657395839691162,0.0,0.0,5.0,22.0,2.0,0.0,0.0,0.9408645629882812,-6.032812595367432
HBQNDKWJHWTOSZ-UHFFFAOYSA-N,HBQNDKWJHWTOSZ,c1ccc2c(c1)CSc1ccccc1C2C1=NCCN1,geom_drugs,True,batch3,-4.588099002838135,0.199488952755928,5.030643463134766,5.132514953613281,0.7508988976478577,0.9149534106254578,0.7457547783851624,0.7457547783851624,0.4000000059604645,1.0,1.9157170057296755,0.0,0.0021905768662691,7.089692115783691,0.0826685652136802,0.1924311369657516,0.2633788287639618,0.0,0.0,2.0,14.0,0.0,0.0,0.0,0.1511901617050171,-4.588099002838135
HBRHHXUHLIMLNW-UHFFFAOYSA-N,HBRHHXUHLIMLNW,O=C(c1[nH]ncc1-c1ccc(Cl)cc1)C1CO1,geom_drugs,True,batch3,-5.553417682647705,0.3789308071136474,0.74569171667099,1.6868833303451538,3.271488666534424,0.7405591607093811,1.0,1.0,0.9411764740943908,0.0,2.2861568927764893,0.0,0.0,3.515831232070923,0.31020388007164,0.0,1.0,0.0,0.0,3.0,18.0,4.0,0.0,0.0,0.132490336894989,-5.553417682647705
HCFGXAMFTYDRCI-UHFFFAOYSA-N,HCFGXAMFTYDRCI,CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,geom_drugs,True,batch3,-3.534770965576172,0.302101582288742,4.561633110046387,3.7621066570281982,1.081865668296814,0.7494767308235168,0.7293130159378052,0.4985260963439941,0.4210526347160339,1.0,2.080277681350708,0.0,0.0178755596280097,4.074249744415283,0.6135448813438416,0.0216393303126096,0.3641101419925689,1.0,0.8874819278717041,7.0,10.0,3.0,2.0,0.0,0.1596923768520355,-3.534770965576172
HCHVKRNZKQYAFB-UHFFFAOYSA-N,HCHVKRNZKQYAFB,FC(F)(F)c1ccc(NCc2ccccn2)nc1,geom_drugs,True,batch3,-5.325729370117188,0.3894525468349457,0.8893866539001465,1.6008418798446655,3.158721923828125,0.7471827864646912,1.0,0.9715290665626526,0.8333333134651184,0.0,2.115966796875,0.0,0.0352631025016307,2.7769832611083984,0.0,0.0737528875470161,0.7885384559631348,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.0803578048944473,-5.325729370117188
HCSVDNINDVHMPI-UHFFFAOYSA-N,HCSVDNINDVHMPI,OC1CCN(Cc2cccc3ccccc23)CC1,geom_drugs,True,batch3,-6.152491092681885,0.3162696063518524,0.8212980628013611,1.1527076959609983,2.862941265106201,0.8531612753868103,1.0,1.0,0.9444444179534912,2.0,1.9205148220062256,0.0,0.0847359597682952,2.0113415718078613,0.97211354970932,0.1206347420811653,0.4827309846878052,1.0,0.992748498916626,10.0,28.0,1.0,1.0,0.0,0.1348057091236114,-6.152491092681885
HCTYHMHSTZFBDN-UHFFFAOYSA-N,HCTYHMHSTZFBDN,O=C(CCc1ccccc1)Nc1ccncc1,geom_drugs,True,batch3,-5.698809146881104,0.3416993021965027,1.8292860984802248,1.5691592693328855,3.0046746730804443,0.7744516134262085,1.0,0.9970521926879884,0.7058823704719543,1.0,2.015843391418457,0.0,0.0,1.339789628982544,0.8003547787666321,0.0,1.0,1.0,0.9548690915107728,8.0,20.0,2.0,1.0,0.0,0.1677236855030059,-5.698809146881104
HCXBTPLQOARCNC-UHFFFAOYSA-N,HCXBTPLQOARCNC,O=C(c1ccccc1)N1CCN=C1c1ccccc1,geom_drugs,True,batch3,-5.540641784667969,0.3548302054405212,2.8945369720458984,2.1051504611968994,1.4936063289642334,0.8386809825897217,1.0,0.9192217588424684,0.6315789222717285,0.0,2.361885070800781,0.0,0.1076378896832466,3.024873733520508,0.6717385649681091,0.1084663495421409,0.249493271112442,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.168631449341774,-5.540641784667969
HCYZIXNJVDKZFQ-UHFFFAOYSA-N,HCYZIXNJVDKZFQ,Fc1ccccc1CNc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch3,-6.169624328613281,0.3281177580356598,2.8014137744903564,4.040694236755371,2.6245737075805664,0.7866380214691162,0.9835699796676636,0.8961308598518372,0.6470588445663452,1.0,1.8914461135864256,0.0,0.0,3.608571767807007,0.5607302188873291,0.0,0.9281103014945984,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1430509686470031,-6.169624328613281
HDBCLYQJIRLJOB-UHFFFAOYSA-N,HDBCLYQJIRLJOB,CC(=O)C1=C(C)NC(=O)NC1c1ccccc1,geom_drugs,True,batch3,-5.75374174118042,0.3240978121757507,3.5484442710876465,2.80023193359375,1.3432011604309082,0.7673691511154175,0.8754252195358276,0.8195165395736694,0.5882353186607361,1.0,1.7857964038848877,0.0,0.017602490261197,5.068723678588867,0.649450421333313,0.042143166065216,0.3099915087223053,0.0,0.0,5.0,15.0,1.0,2.0,0.0,0.163085475564003,-5.75374174118042
HDBMXVSAUJJCCE-UHFFFAOYSA-N,HDBMXVSAUJJCCE,O=c1ccc2c([nH]1)CCCCCCCCCC2,geom_drugs,True,batch3,-5.384623050689697,0.2130689173936844,4.763246059417725,3.916414260864258,1.2508304119110107,0.8718852996826172,0.7375104427337646,0.59416264295578,0.529411792755127,1.0,1.881507158279419,0.0,0.0,1.9550352096557613,0.4267660081386566,0.0,0.8388484716415405,0.0,0.0,8.0,10.0,2.0,1.0,0.0,0.1865990459918975,-5.384623050689697
HDDPYCLFYGFXOV-LZYBPNLTSA-N,HDDPYCLFYGFXOV,Fc1ccc(N/N=C/c2ccncc2)c(F)c1,geom_drugs,True,batch3,-5.864457130432129,0.405424028635025,0.1754101514816284,1.6700127124786377,3.3149259090423584,0.7065232992172241,1.0,0.991767406463623,0.8235294222831726,0.0,2.326741933822632,0.0,0.0,1.774323582649231,0.6456792950630188,0.0,0.4267753064632416,0.0,0.0,3.0,17.0,2.0,0.0,0.0,0.1419069319963455,-5.864457130432129
HDGAYMVNWSXKLI-UHFFFAOYSA-N,HDGAYMVNWSXKLI,CN1C(=O)c2cccc3c(N)ccc(c23)C1=O,geom_drugs,True,batch3,-4.439526557922363,0.2318093925714492,6.037115097045898,4.655529499053955,0.2273758649826049,0.702795684337616,0.334667831659317,0.2212852239608764,0.2352941185235977,1.0,1.7299152612686155,0.0,0.0,5.608646392822266,0.947737991809845,0.0,0.7376787662506104,0.0,0.0,2.0,3.0,1.0,1.0,0.0141666671261191,0.1856352537870407,-4.439526557922363
HDIJQUVQZCXAKF-UHFFFAOYSA-N,HDIJQUVQZCXAKF,COC(=O)C1=C(C)NC(=O)CC1c1ccccc1,geom_drugs,True,batch3,-3.776282787322998,0.2543865740299225,4.546852111816406,3.49564266204834,0.2872824668884277,0.8133333325386047,0.7100487351417542,0.598231315612793,0.4444444477558136,1.0,1.9641742706298828,0.0,0.0313987880945205,1.9626891613006592,0.6827848553657532,0.0460396893322467,0.3179936408996582,1.0,0.4768016338348388,8.0,12.0,2.0,2.0,0.0,0.4145006835460663,-3.776282787322998
HDIOKFQLUKIROG-UHFFFAOYSA-N,HDIOKFQLUKIROG,c1cncc(CN=C2Nc3ccccc3CS2)c1,geom_drugs,True,batch3,-5.725191593170166,0.3224091231822967,1.3258227109909058,2.952340841293335,2.5754406452178955,0.8138207793235779,1.0,1.0,0.8888888955116272,0.0,2.2365729808807373,0.0,0.0,4.482297897338867,0.2296348363161087,0.0,1.0,0.0,0.0,2.0,19.0,3.0,1.0,0.0,0.0839401707053184,-5.725191593170166
HDLJETGGLSFOOE-UHFFFAOYSA-N,HDLJETGGLSFOOE,Cc1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1,geom_drugs,True,batch3,-6.188108921051025,0.3633462786674499,0.9986475706100464,2.61604642868042,2.7502477169036865,0.759856641292572,1.0,1.0,0.9411764740943908,0.0,2.364018440246582,0.0,0.0,1.9422639608383176,0.4731562733650207,0.0,0.8620603680610657,0.0,0.0,4.0,20.0,4.0,0.0,0.0,0.1345114111900329,-6.188108921051025
HDPOBIOWQBVXAS-UHFFFAOYSA-N,HDPOBIOWQBVXAS,O=C1c2ccccc2C2(c3ccc(F)cc3)NCCN12,geom_drugs,True,batch3,-5.244772434234619,0.3371476531028747,3.799671411514282,4.6400227546691895,1.8409570455551147,0.8399426341056824,0.9316830039024352,0.8183004260063171,0.550000011920929,0.0,2.2220940589904785,0.0,0.107967585325241,4.453684329986572,0.5750019550323486,0.1599341779947281,1.0,0.0,0.0,4.0,13.0,1.0,1.0,0.0,0.0922990441322326,-5.244772434234619
HDVIFJKCLMTOTG-UHFFFAOYSA-N,HDVIFJKCLMTOTG,Cc1nc(C)c(Cc2ccccc2Cl)c(=O)[nH]1,geom_drugs,True,batch3,-7.463655948638916,0.3307597935199737,0.7810214161872864,1.506200075149536,3.2969765663146973,0.7885591387748718,1.0,1.0,0.9411764740943908,1.0,1.6924859285354614,0.0,0.0,2.516505718231201,0.1723320633172989,0.0,0.7090755701065063,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.2105248421430587,-7.463655948638916
HDVRBJMKICSMQU-UHFFFAOYSA-N,HDVRBJMKICSMQU,CC1(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)CC1(Br)Br,geom_drugs,True,batch3,-4.785839557647705,0.2950379252433777,1.3336539268493652,2.761237144470215,3.017059087753296,0.8590107560157776,1.0,1.0,0.8999999761581421,0.0,2.3538622856140137,0.0,0.0,1.5024609565734863,0.5199117064476013,0.0,0.9292012453079224,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1571826487779617,-4.785839557647705
HELNFKATNUEOER-UHFFFAOYSA-O,HELNFKATNUEOER,Cc1nc([NH+]2CCCCCC2)c2ccccc2n1,geom_drugs,True,batch3,-5.023750305175781,0.2961630821228027,3.699376583099365,4.377633571624756,1.7015328407287598,0.8579497933387756,1.0,1.0,0.6111111044883728,0.0,2.2819669246673584,0.0,0.0012730918824672,7.267382621765137,0.2678658664226532,0.1592533141374588,0.2779277265071869,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1422903388738632,-5.023750305175781
HENHQTJCDFNZOI-UHFFFAOYSA-N,HENHQTJCDFNZOI,Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,geom_drugs,True,batch3,-4.301980018615723,0.3366352021694183,4.8285980224609375,3.99881911277771,1.4938459396362305,0.700559139251709,0.7075452208518982,0.59416264295578,0.4705882370471954,0.0,2.2049455642700195,0.0,0.0,4.697762489318848,0.5891105532646179,0.0,0.3154186904430389,0.0,0.0,1.0,10.0,1.0,1.0,0.0008888888987712,0.1353299617767334,-4.301980018615723
HFHAZCYMJMSBOQ-UHFFFAOYSA-N,HFHAZCYMJMSBOQ,COc1ccccc1C1NC(=O)c2ccccc2O1,geom_drugs,True,batch3,-5.942645072937012,0.3232203722000122,2.1149401664733887,3.5609114170074463,2.6569716930389404,0.8126451373100281,1.0,0.9670400023460388,0.7894737124443054,0.0,2.107367992401123,0.0,0.0,2.599393844604492,0.7659810781478882,0.0,0.710035502910614,0.0,0.0,3.0,17.0,4.0,3.0,0.0,0.1438832879066467,-5.942645072937012
HFNNVTDQJNQXSX-UHFFFAOYSA-N,HFNNVTDQJNQXSX,O=c1[nH]c2c(c(=O)n1Cc1ccccc1)CCC2,geom_drugs,True,batch3,-7.254166603088379,0.3500277698040008,0.1968204975128173,1.873518705368042,3.3044352531433105,0.7868960499763489,1.0,1.0,1.0,0.0,2.143311023712158,0.0,0.0177774112671613,2.317146778106689,0.1395185887813568,0.0432040058076381,1.0,0.0,0.0,4.0,22.0,4.0,1.0,0.0,0.160299926996231,-7.254166603088379
HFQWTDLTLXWXHX-HWKANZROSA-N,HFQWTDLTLXWXHX,O=C(/C=C/c1cc(Br)ccc1O)c1ccco1,geom_drugs,True,batch3,-5.59944486618042,0.3494302332401275,1.6745887994766235,2.992076873779297,2.6963136196136475,0.7647311687469482,1.0,0.8932783007621765,0.7647058963775635,1.0,1.784534573554993,0.0,0.0,5.543052673339844,0.0188270304352045,0.0,0.3071242868900299,0.0,0.0,3.0,16.0,3.0,2.0,0.0,0.1970602422952652,-5.59944486618042
HFRXOUDZIXBXEH-UHFFFAOYSA-N,HFRXOUDZIXBXEH,S=C1NC(c2ccccc2)=CC(c2ccccc2)N1,geom_drugs,True,batch3,-5.759186267852783,0.2645357251167297,3.893389940261841,4.368975639343262,1.263741135597229,0.8664085865020752,0.9328991174697876,0.8454599976539612,0.5263158082962036,1.0,1.920806765556336,0.0,0.0,6.505130767822266,0.0,0.0,0.2341835498809814,0.0,0.0,3.0,16.0,1.0,0.0,0.0,0.1467634439468383,-5.759186267852783
HFWLAZNWFBCWRS-UHFFFAOYSA-O,HFWLAZNWFBCWRS,Cc1nc2cc([NH3+])ccc2n1C1CCCCC1,geom_drugs,True,batch3,-6.375617027282715,0.3852312862873077,2.855053424835205,4.057560920715332,2.5867068767547607,0.8172616362571716,1.0,0.8932783007621765,0.7647058963775635,0.0,2.1132869720458984,0.0,0.1448222547769546,4.257269859313965,0.3369931578636169,0.1915142089128494,1.0,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1154796630144119,-6.375617027282715
HGAULHVOKRFGLQ-UHFFFAOYSA-N,HGAULHVOKRFGLQ,FC(F)(F)c1cccc(N2Cc3ccccc3C2)c1,geom_drugs,True,batch3,-6.061297416687012,0.334943413734436,3.284132957458496,3.579136848449707,1.2759790420532229,0.7970466017723083,1.0,1.0,0.6315789222717285,0.0,2.5593154430389404,0.0,0.0012226215330883,6.124486923217773,0.545790433883667,0.0103724524378776,0.7745675444602966,0.0,0.0,5.0,21.0,1.0,1.0,0.0,0.1146110519766807,-6.061297416687012
HGBOOZXXUFQBLX-UHFFFAOYSA-N,HGBOOZXXUFQBLX,COc1ccc(NC(=S)c2ccccc2)cc1,geom_drugs,True,batch3,-5.053267002105713,0.3347538113594055,2.8924479484558105,3.596886157989502,1.6936184167861938,0.7965591549873352,1.0,0.94516521692276,0.7058823704719543,0.0,2.1273210048675537,0.0,0.0,4.490655899047852,0.0,0.0,0.5990161895751953,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1507122963666916,-5.053267002105713
HGRJPRALNIGYKS-UHFFFAOYSA-N,HGRJPRALNIGYKS,Cc1ccc2nc3c(c(C(=O)O)c2c1)CCC3,geom_drugs,True,batch3,-3.7509381771087646,0.333603173494339,4.27915620803833,4.513108253479004,1.1855539083480835,0.7414767146110535,0.807250440120697,0.7457547783851624,0.529411792755127,1.0,1.8070582151412964,0.0,0.0302202031016349,5.240450382232666,0.0,0.1711460351943969,0.6063024401664734,0.0,0.0,4.0,14.0,1.0,2.0,0.0,0.1662922948598861,-3.7509381771087646
HGRYVQBKXLVGFO-UHFFFAOYSA-N,HGRYVQBKXLVGFO,O=C(Cc1ccsc1)Nc1cc(F)ccc1F,geom_drugs,True,batch3,-5.892066955566406,0.3836047351360321,0.9946349263191224,2.535207748413086,2.7122836112976074,0.7347383499145508,1.0,1.0,0.9411764740943908,0.0,2.490839958190918,0.0,0.0,2.012003183364868,0.0827064588665962,0.0,0.4943746328353882,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1409089565277099,-5.892066955566406
HHDSRGJTDYYOJH-UHFFFAOYSA-N,HHDSRGJTDYYOJH,Cc1nc(Cl)sc1C(=O)Nc1cc(F)cc(F)c1,geom_drugs,True,batch3,-5.323966503143311,0.3148177564144134,4.038410663604736,3.700377941131592,0.7789690494537354,0.7701505422592163,0.8388521671295166,0.6955043077468872,0.6111111044883728,0.0,2.281930685043335,0.0,0.0,4.484519004821777,0.479158490896225,0.0,0.5221779346466064,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.1876455843448639,-5.323966503143311
HHSCFCYOSJBGHY-UHFFFAOYSA-N,HHSCFCYOSJBGHY,O=[N+]1C=C(c2ccccc2)N([O-])C2CCCCC21,geom_drugs,True,batch3,-7.527529716491699,0.308040052652359,2.1917924880981445,3.31919264793396,2.148352861404419,0.8202723860740662,1.0,1.0,0.8333333134651184,1.0,1.927838563919068,0.0,0.0,3.242013454437256,0.0,0.0,0.4757072925567627,0.0,0.0,8.0,23.0,4.0,0.0,0.0,0.1780518889427185,-7.527529716491699
HIELOUZGQULWCY-UHFFFAOYSA-N,HIELOUZGQULWCY,Cc1nc2ccccc2c2c1CC(C(C)(Cl)Br)O2,geom_drugs,True,batch3,-5.131343364715576,0.3312496542930603,3.6600453853607178,2.866992473602295,2.307875394821167,0.8626236319541931,0.9109774231910706,0.7676295638084412,0.6111111044883728,1.0,2.020167827606201,0.0,0.1562547534704208,3.1485342979431152,0.5545815825462341,0.1563582569360733,0.4412570595741272,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.1536014080047607,-5.131343364715576
HIJJHFZJWSOKTP-UHFFFAOYSA-N,HIJJHFZJWSOKTP,Cc1occc1C(=O)Nc1ccccc1C#N,geom_drugs,True,batch3,-5.740279674530029,0.3896000683307647,0.5752996206283569,1.361204743385315,3.231570243835449,0.7271971106529236,1.0,1.0,1.0,0.0,2.3801465034484863,0.0,0.0,1.92015278339386,0.2706682682037353,0.0,1.0,0.0,0.0,3.0,20.0,4.0,2.0,0.100500002503395,0.546703040599823,-5.740279674530029
HINRDSPDQNCUCP-UHFFFAOYSA-O,HINRDSPDQNCUCP,C[n+]1ccccc1/C=C/c1cc(Br)ccc1O,geom_drugs,True,batch3,-6.636852264404297,0.3048080205917358,3.210481643676758,3.95162582397461,1.5669100284576416,0.8099498152732849,0.9588425755500792,0.8973469734191895,0.5882353186607361,1.0,1.825658082962036,0.0,0.0,3.5211760997772217,0.7587119340896606,0.0,1.0,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.1449307352304458,-6.636852264404297
HJIKROTZNFRHDR-UHFFFAOYSA-N,HJIKROTZNFRHDR,O=C(NC1CCSc2ccccc21)c1ccccc1F,geom_drugs,True,batch3,-5.984961032867432,0.2706060111522674,3.165335893630981,4.222304821014404,2.309569835662842,0.890637993812561,1.0,0.9439491033554076,0.6499999761581421,1.0,2.017157554626465,0.0,0.0,3.513246297836304,0.0,0.0,0.2269150763750076,0.0,0.0,6.0,17.0,2.0,0.0,0.0,0.1611303240060806,-5.984961032867432
HKPZBGQQBJLINB-UHFFFAOYSA-N,HKPZBGQQBJLINB,O=[n+]1c2c(n([O-])c3cc(Br)ccc31)CCCC2,geom_drugs,True,batch3,-5.321620941162109,0.2740500867366791,4.872867107391357,4.371089458465576,2.100217342376709,0.7694050073623657,0.6233790516853333,0.6233790516853333,0.4117647111415863,1.0,1.6789891719818115,0.0,0.0500170215964317,5.37579870223999,0.3263926208019256,0.1633489429950714,0.1209218278527259,0.0,0.0,2.0,10.0,0.0,1.0,0.0,0.1806671321392059,-5.321620941162109
HKWBTEQOOYAVSM-UHFFFAOYSA-N,HKWBTEQOOYAVSM,CSc1ccccc1NC(=O)c1ccccc1C,geom_drugs,True,batch3,-5.328847885131836,0.2765899896621704,3.634097576141357,4.732052803039551,2.303312301635742,0.8537347912788391,0.9150460958480836,0.7716982960700989,0.5555555820465088,0.0,2.1325883865356445,0.0,0.0,3.9964675903320312,0.3057460784912109,0.0,0.6313222050666809,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1493281126022339,-5.328847885131836
HKZPPLCWYCSMAM-UHFFFAOYSA-N,HKZPPLCWYCSMAM,O=C1CC(NC(=O)C(F)(F)F)c2cc3c(cc21)OCO3,geom_drugs,True,batch3,-5.493683815002441,0.3398255109786987,3.943131446838379,3.863439559936523,0.8058989644050598,0.7693476676940918,0.9154664874076844,0.7721186280250549,0.6000000238418579,0.0,2.332440137863159,0.0,0.0115902032703161,2.315730333328247,0.0,0.0281850192695856,1.0,0.0,0.0,1.0,13.0,2.0,2.0,0.0308666657656431,0.114871822297573,-5.493683815002441
HLELJEIRAGMFMT-UHFFFAOYSA-N,HLELJEIRAGMFMT,S=C(Nc1ccc2c(c1)OCO2)N1CCCC1,geom_drugs,True,batch3,-4.960337162017822,0.3237708210945129,2.8860905170440674,4.113190650939941,2.393819570541382,0.7797849178314209,0.94501131772995,0.7716982960700989,0.6470588445663452,1.0,1.8716312646865845,0.0,0.0,2.392276763916016,0.2094989567995071,0.0,0.4414152204990387,0.0,0.0,6.0,15.0,3.0,3.0,0.0,0.2032090574502945,-4.960337162017822
HLQZUQUNXAWLIS-CLFYSBASSA-N,HLQZUQUNXAWLIS,O=C1CCC/C1=C/Nc1ccc2c(c1)OCO2,geom_drugs,True,batch3,-7.199611186981201,0.371616005897522,1.8869493007659912,3.243644952774048,2.727667570114136,0.7386093139648438,1.0,0.86733478307724,0.8235294222831726,2.0,1.6436853408813477,0.0,0.0247025825083255,5.3818464279174805,0.0,0.1624172031879425,0.545182466506958,0.0,0.0,3.0,15.0,4.0,3.0,0.0,0.1516469269990921,-7.199611186981201
HLSOHEMSDNNTJI-UHFFFAOYSA-O,HLSOHEMSDNNTJI,Clc1ccc2c(c1)C(C1=NCC[NH2+]1)c1ccccc1CS2,geom_drugs,True,batch3,-4.833185195922852,0.2024777084589004,4.682901859283447,5.253544807434082,1.3571114540100098,0.9762580394744872,0.7076653242111206,0.7076653242111206,0.380952388048172,1.0,1.9554578065872192,0.0,0.0599036253988742,5.35545015335083,0.5186111927032471,0.1913737654685974,0.4097261130809784,0.0,0.0,4.0,12.0,0.0,0.0,0.0,0.1599187403917312,-4.833185195922852
HMDILVCALCFEHG-UHFFFAOYSA-N,HMDILVCALCFEHG,Nc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,-5.954740047454834,0.3476035892963409,0.4783386290073395,1.4481960535049438,3.1090033054351807,0.7857778072357178,1.0,1.0,0.9473684430122375,0.0,2.3442306518554688,0.0,0.0104875890538096,3.787813186645508,0.5916614532470703,0.0114337978884577,0.1812410056591034,0.0,0.0,1.0,19.0,3.0,2.0,0.0,0.3655993640422821,-5.954740047454834
HMKMXBKNSVBKSA-UHFFFAOYSA-N,HMKMXBKNSVBKSA,Oc1ccc(Cl)cc1C=Nc1ccc(Br)cc1,geom_drugs,True,batch3,-5.800877094268799,0.3279843330383301,0.93883615732193,1.3374199867248535,2.6554629802703857,0.792229413986206,1.0,1.0,0.8823529481887817,1.0,1.7849441766738892,0.0,0.0,3.1124982833862305,0.6795223355293274,0.0,0.187332734465599,1.0,0.8188933730125427,6.0,18.0,2.0,1.0,0.0,0.1398698687553405,-5.800877094268799
HMXHWXUBXOQENS-UHFFFAOYSA-N,HMXHWXUBXOQENS,CC(=O)OC1(C(F)(F)F)Oc2ccccc2NC1=O,geom_drugs,True,batch3,-6.846141815185547,0.3795991241931915,1.367565035820007,1.1564348936080933,2.6859347820281982,0.7446308135986328,1.0,1.0,1.0,0.0,2.1247386932373047,0.0,0.0087839374318718,1.7844247817993164,0.0,0.0289924424141645,1.0,0.0,0.0,8.0,16.0,5.0,2.0,0.0771666690707206,0.2727327942848205,-6.846141815185547
HNBLXGUKCHVXSO-UHFFFAOYSA-N,HNBLXGUKCHVXSO,Cc1cc2c(C)cc(=O)oc2c2c1NCCC2,geom_drugs,True,batch3,-5.314063549041748,0.3596813976764679,3.331998586654663,4.065135955810547,1.71789288520813,0.7649319171905518,1.0,0.9670400023460388,0.7647058963775635,1.0,1.982659101486206,0.0,0.0231377277523279,3.3712103366851807,0.0,0.0466158203780651,0.1805683076381683,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1956802308559417,-5.314063549041748
HNKHGSNMOSFCRL-UHFFFAOYSA-N,HNKHGSNMOSFCRL,Cc1ccc(N)c(C(O)(C(F)(F)F)C(F)(F)F)c1,geom_drugs,True,batch3,-5.374667644500732,0.3621506690979004,4.159329891204834,4.457849502563477,1.3723033666610718,0.7140932083129883,0.885080873966217,0.7457547783851624,0.5,1.0,1.847622394561768,0.0,0.0024862401187419,5.644527912139893,0.3541657030582428,0.0110751166939735,0.424557089805603,0.0,0.0,6.0,13.0,1.0,2.0,0.0,0.1779007017612457,-5.374667644500732
HOGRKLKPZCHMEE-UHFFFAOYSA-N,HOGRKLKPZCHMEE,Cc1ccsc1C(=O)NCc1ccccc1Cl,geom_drugs,True,batch3,-5.786299705505371,0.3240760862827301,1.218039631843567,2.7008304595947266,3.043709278106689,0.8114122152328491,1.0,1.0,0.8823529481887817,0.0,2.37345552444458,0.0,0.0,2.6502525806427,0.0,0.0,0.608856201171875,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.2118375748395919,-5.786299705505371
HOMWNUXPSJQSSU-UHFFFAOYSA-O,HOMWNUXPSJQSSU,CN1CC[NH+](c2ccc3ccccc3n2)CC1,geom_drugs,True,batch3,-6.8198347091674805,0.3770946562290191,0.3705182671546936,1.580453872680664,3.152621269226074,0.7992544770240784,1.0,1.0,0.9411764740943908,0.0,2.2758755683898926,0.0,0.0985033959150314,4.353002548217773,0.5409321784973145,0.1373379677534103,0.4249527156352997,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.1524585485458374,-6.8198347091674805
HPOJXSNSUDFSCC-UHFFFAOYSA-N,HPOJXSNSUDFSCC,O=c1[nH]c(=O)n(Cc2ccccc2)c2c1CCC2,geom_drugs,True,batch3,-6.777345180511475,0.3405393958091736,2.736381769180298,3.689196586608887,1.968773365020752,0.7867240309715271,1.0,1.0,0.7777777910232544,1.0,1.759652853012085,0.0,0.018622051924467,4.026296615600586,0.0,0.0441761575639247,0.3965146541595459,0.0,0.0,3.0,19.0,3.0,0.0,0.0,0.185244008898735,-6.777345180511475
HPPAPDPGFXUTLQ-UHFFFAOYSA-N,HPPAPDPGFXUTLQ,O=C(NCc1ccc(Cl)c(Cl)c1)c1ccco1,geom_drugs,True,batch3,-5.61327075958252,0.3506832122802734,2.24043607711792,3.311630249023437,2.057032346725464,0.7757419347763062,1.0,0.9192217588424684,0.7647058963775635,0.0,2.322225332260132,0.0,0.0,1.7216815948486328,0.3922228813171386,0.0,1.0,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1155701577663421,-5.61327075958252
HQGWKNGAKBPTBX-UHFFFAOYSA-N,HQGWKNGAKBPTBX,COC1(C2=NCCN2)COc2ccccc2O1,geom_drugs,True,batch3,-6.729879856109619,0.3785243630409241,1.2595702409744265,2.916316032409668,2.746467113494873,0.7487885355949402,1.0,1.0,0.9411764740943908,1.0,1.987916827201844,0.0,0.0360855832695961,4.134396076202393,0.265381395816803,0.0897757187485694,0.8600308299064636,0.0,0.0,4.0,21.0,5.0,3.0,0.0,0.1634003967046737,-6.729879856109619
HQVDQPUQHSZDGV-UHFFFAOYSA-N,HQVDQPUQHSZDGV,O=C1N2CCSC2=NC1(Nc1nccs1)C(F)(F)F,geom_drugs,True,batch3,-6.29248571395874,0.3478599488735199,0.5688429474830627,1.584786295890808,3.2322263717651367,0.7825376391410828,1.0,0.845880389213562,0.9473684430122375,0.0,2.3560597896575928,0.0,0.0055101164616644,1.0533088445663452,0.8227390646934509,0.017438082024455,1.0,0.0,0.0,3.0,14.0,5.0,1.0,0.0,0.3105105459690094,-6.29248571395874
HRBWIKJSRGDWHM-UHFFFAOYSA-O,HRBWIKJSRGDWHM,CC1CCCC(C)[NH+]1Cc1cn2ccccc2n1,geom_drugs,True,batch3,-6.67507791519165,0.3360738158226013,1.7362045049667358,3.2631993293762207,2.369391202926636,0.8843870759010315,1.0,1.0,0.7777777910232544,0.0,2.328848361968994,0.0,0.1176062673330307,3.214657783508301,0.59432452917099,0.1176125854253768,1.0,0.0,0.0,4.0,23.0,3.0,2.0,0.0,0.1787634193897247,-6.67507791519165
HRGYUBXMOFMPQO-UHFFFAOYSA-N,HRGYUBXMOFMPQO,Cc1cccnc1NC1OC(=O)c2ccccc21,geom_drugs,True,batch3,-6.083705425262451,0.3707282841205597,1.5485363006591797,2.93452787399292,2.7911174297332764,0.7682580351829529,1.0,0.9929835200309752,0.8333333134651184,1.0,1.8908191919326784,0.0,0.0535934120416641,3.597383975982666,0.0,0.1115030348300933,0.2526530027389526,0.0,0.0,3.0,18.0,4.0,1.0,0.0,0.2319073677062988,-6.083705425262451
HRIJKLAHYFFWJZ-HFEXRDJISA-N,HRIJKLAHYFFWJZ,O/N=C1/C(=C\c2ccccc2)N2CCC1CC2,geom_drugs,True,batch3,-6.329367637634277,0.331596165895462,3.1495494842529297,4.131589412689209,1.9408855438232424,0.7838279604911804,0.942507803440094,0.8195165395736694,0.6470588445663452,1.0,1.894426107406616,0.0,0.0257456731051206,5.447433471679688,0.0,0.1820266544818878,0.5689780116081238,0.0,0.0,4.0,15.0,2.0,2.0,0.0,0.3493418097496032,-6.329367637634277
HRNPFTQVVAGPTM-UHFFFAOYSA-N,HRNPFTQVVAGPTM,CCc1cccc(C)c1NC(=O)c1ccccc1,geom_drugs,True,batch3,-5.2024760246276855,0.2877866625785827,3.5582966804504395,4.870291709899902,2.290823221206665,0.8487168550491333,0.9888078570365906,0.8454599976539612,0.6111111044883728,1.0,1.967443823814392,0.0,0.0,3.857867002487183,0.2886747121810913,0.0,0.5398226380348206,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.1431296616792678,-5.2024760246276855
HRNWUCRQFANYOL-UHFFFAOYSA-N,HRNWUCRQFANYOL,CCn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2,geom_drugs,True,batch3,-5.133186340332031,0.2104942947626114,4.882681846618652,5.127787113189697,1.206926703453064,0.9387527108192444,0.8195165395736694,0.8195165395736694,0.449999988079071,1.0,2.034468650817871,0.0,0.0,6.739713191986084,0.3117739260196686,0.0,0.554041862487793,0.0,0.0,1.0,15.0,0.0,1.0,0.0,0.1460430324077606,-5.133186340332031
HRSUKZMYFXBXMT-UHFFFAOYSA-N,HRSUKZMYFXBXMT,Nc1nc2c(s1)C(=O)CC(c1ccccc1)C2,geom_drugs,True,batch3,-7.068917274475098,0.3520080149173736,1.4185141324996948,2.88842511177063,3.057497024536133,0.761519730091095,1.0,0.9192217588424684,0.8235294222831726,1.0,1.804996371269226,0.0,0.0,2.2998671531677246,0.5868505835533142,0.0,0.9084599018096924,0.0,0.0,2.0,16.0,3.0,1.0,0.0,0.1636468321084976,-7.068917274475098
HSEHKBPZCDLUHZ-LCYFTJDESA-N,HSEHKBPZCDLUHZ,OC1/C(=C/c2ccc(F)cc2)N2CCC1CC2,geom_drugs,True,batch3,-6.661812782287598,0.3487043082714081,1.9253677129745483,1.7189099788665771,2.545656442642212,0.7782652378082275,1.0,1.0,0.8235294222831726,0.0,2.3601560592651367,0.0,0.0,2.9381017684936523,0.3269811868667602,0.0,0.0691948607563972,0.0,0.0,5.0,24.0,2.0,2.0,0.0,0.1432234197854995,-6.661812782287598
HSMQXQUUMWQMJA-UHFFFAOYSA-N,HSMQXQUUMWQMJA,O=C(Nc1cccc(C(F)(F)F)c1)c1cnccn1,geom_drugs,True,batch3,-4.848262786865234,0.3665376901626587,1.7223881483078003,2.991382360458374,2.5376899242401123,0.7563584446907043,1.0,0.9670400023460388,0.7894737124443054,0.0,2.589666843414306,0.0,0.0008235787972807,6.120532989501953,0.2597615718841553,0.0138936163857579,0.627932608127594,0.0,0.0,3.0,17.0,4.0,1.0,0.0,0.1319619417190551,-4.848262786865234
HSMUKSLNDJOZQG-UHFFFAOYSA-N,HSMUKSLNDJOZQG,Oc1ccc(C2(c3ccccc3F)CCC(F)(F)CC2)cc1,geom_drugs,True,batch3,-4.590218544006348,0.2362384349107742,4.314000129699707,4.749356746673584,1.3854320049285889,0.9618638157844543,0.9013687372207642,0.8195165395736694,0.4545454680919647,0.0,2.445350646972656,0.0,0.0,2.0527775287628174,0.4251126945018768,0.0,1.0,1.0,0.3506761491298675,2.0,15.0,1.0,1.0,0.0,0.1283212602138519,-4.590218544006348
HSNALWQCACCJOH-UHFFFAOYSA-N,HSNALWQCACCJOH,O=C(Nc1cccc2cccnc12)C1CCCC1,geom_drugs,True,batch3,-5.10263204574585,0.3234586715698242,3.425266027450561,2.750363826751709,1.8846491575241089,0.8123010993003845,1.0,0.8235852122306824,0.6111111044883728,0.0,2.16005277633667,0.0,0.0,1.345199465751648,0.7463064193725586,0.0,1.0,1.0,0.7630638480186462,6.0,17.0,3.0,1.0,0.0,0.1488226950168609,-5.10263204574585
HTFGSFVRDNBLNS-UHFFFAOYSA-N,HTFGSFVRDNBLNS,FC(F)(F)c1cccc(NC2=NCCCS2)c1,geom_drugs,True,batch3,-5.24203634262085,0.3743080496788025,2.5501010417938232,3.488336086273194,1.8654851913452148,0.7482724189758301,1.0,0.94516521692276,0.7647058963775635,0.0,2.519327163696289,0.0,0.0035663580056279,5.517210960388184,0.4381847977638244,0.0136523516848683,0.7553400993347168,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.097972571849823,-5.24203634262085
HTQWGIHCFPWKAS-UHFFFAOYSA-N,HTQWGIHCFPWKAS,O=C1NCN(c2ccccc2)C12CCNCC2,geom_drugs,True,batch3,-6.420032501220703,0.3518041670322418,3.435944080352783,2.5708673000335693,2.062097311019897,0.7831971049308777,1.0,0.9970521926879884,0.6470588445663452,0.0,2.17142653465271,0.0,0.0154080670326948,6.229269981384277,0.4159012734889984,0.1527817547321319,0.3891498148441314,0.0,0.0,5.0,20.0,1.0,2.0,0.0,0.1330366879701614,-6.420032501220703
HUOYPRBYSLOONM-UHFFFAOYSA-N,HUOYPRBYSLOONM,O=C(CN1CCCC1)Nc1c(Cl)cccc1Cl,geom_drugs,True,batch3,-7.175467491149902,0.3601077795028686,1.2176603078842163,2.599339246749878,2.955268144607544,0.8276702761650085,1.0,1.0,0.8823529481887817,0.0,2.3683888912200928,0.0,0.1042181700468063,3.854613304138184,0.4321244955062866,0.116003006696701,1.0,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.1880537122488021,-7.175467491149902
HUPFGZXOMWLGNK-UHFFFAOYSA-N,HUPFGZXOMWLGNK,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,geom_drugs,True,batch3,-4.595662593841553,0.3410527408123016,4.244694232940674,4.7682881355285645,1.9045383930206297,0.7214623689651489,0.7878322601318359,0.59416264295578,0.5555555820465088,0.0,2.3172202110290527,0.0,0.0,4.255258560180664,0.2227028459310531,0.0,1.0,0.0,0.0,0.0,10.0,3.0,3.0,0.0,0.1412717849016189,-4.595662593841553
HUQUGVIUYLNXEX-UHFFFAOYSA-N,HUQUGVIUYLNXEX,S=C(NCc1cccs1)Nc1cccc(Cl)c1,geom_drugs,True,batch3,-5.756467342376709,0.3126242756843567,2.171435594558716,3.2567715644836426,2.4525182247161865,0.8285878300666809,1.0,0.8195165395736694,0.7647058963775635,0.0,2.45039176940918,0.0,0.0,2.869103193283081,0.6318420767784119,0.0,1.0,0.0,0.0,7.0,15.0,2.0,2.0,0.0,0.1827774345874786,-5.756467342376709
HVCHIVMOEVVSIV-UHFFFAOYSA-N,HVCHIVMOEVVSIV,O=C(Nc1cccnc1)c1c(F)cccc1F,geom_drugs,True,batch3,-6.239773750305176,0.4199341237545013,1.3123984336853027,2.733583211898804,2.714020252227783,0.6856200695037842,1.0,0.968676507472992,0.8235294222831726,0.0,2.288814067840576,0.0,0.0,2.2732045650482178,0.0,0.0,0.530118465423584,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.310643196105957,-6.239773750305176
HVIBTYGLRYKBQG-UHFFFAOYSA-N,HVIBTYGLRYKBQG,Fc1cc(F)c(NC(=S)N2CCOCC2)c(F)c1,geom_drugs,True,batch3,-6.776066780090332,0.34498131275177,0.702440083026886,1.408583402633667,2.9099817276000977,0.7830537557601929,1.0,1.0,0.8888888955116272,0.0,2.434622049331665,0.0,0.0,1.3233400583267212,0.7013792395591736,0.0,0.834636926651001,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.2793535590171814,-6.776066780090332
HVJVKUPYDJBDDN-UHFFFAOYSA-N,HVJVKUPYDJBDDN,O=C(Nc1cccnc1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,-5.663671970367432,0.3773359656333923,0.2120131552219391,1.8121739625930784,3.2593934535980225,0.7425376176834106,1.0,1.0,0.949999988079071,0.0,2.487095832824707,0.0,0.0,1.9453920125961304,0.0856803730130195,0.0,0.6005592942237854,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.3808996081352234,-5.663671970367432
HVQXVSIVUULKNU-UHFFFAOYSA-N,HVQXVSIVUULKNU,N=c1c2c3c(sc2nc2n1CCC2)CCCC3,geom_drugs,True,batch3,-5.139113903045654,0.3098263144493103,4.852016925811768,5.365527629852295,1.47763991355896,0.7776057124137878,0.882423460483551,0.6719930768013,0.5882353186607361,1.0,1.898401141166687,0.0,0.0,5.99747371673584,0.326140820980072,0.0,0.2832641303539276,0.0,0.0,1.0,13.0,3.0,1.0,0.0,0.1198844388127327,-5.139113903045654
HVZHTVWSSHHIAX-FRKPEAEDSA-N,HVZHTVWSSHHIAX,O/N=C/c1ccc(-c2ccccc2OC(F)(F)F)o1,geom_drugs,True,batch3,-4.708429336547852,0.3450796604156494,3.1274895668029785,4.062759399414063,2.180244207382202,0.757620096206665,0.8931244015693665,0.6938678622245789,0.5789473652839661,1.0,1.7044475078582764,0.0,0.0369991511106491,3.767134666442871,0.0,0.0801943093538284,0.4444532692432403,0.0,0.0,5.0,12.0,3.0,3.0,0.0,0.1596291810274124,-4.708429336547852
HWJWXWNMXNICRL-UHFFFAOYSA-N,HWJWXWNMXNICRL,Fc1ccc(-c2cnc3n2CCCCC3)cc1,geom_drugs,True,batch3,-5.815629482269287,0.4209778010845184,3.679653882980346,4.35690450668335,2.0907139778137207,0.7665663361549377,1.0,0.9751774072647096,0.6470588445663452,1.0,1.857572555541992,0.0,0.1622579991817474,3.920522689819336,0.4987435936927795,0.1847448945045471,1.0,0.0,0.0,5.0,21.0,2.0,0.0,0.0,0.1190448030829429,-5.815629482269287
HWRDQJNLGQTQJH-UHFFFAOYSA-N,HWRDQJNLGQTQJH,CC1=CSC2=NC(C(F)(F)F)(C(F)(F)F)NC(=O)N12,geom_drugs,True,batch3,-6.59288215637207,0.3877405524253845,1.8265119791030884,3.271078586578369,2.587111473083496,0.721376359462738,1.0,0.9978929162025452,1.0,1.0,1.9886610507965088,0.0,0.007953287102282,4.177079200744629,0.2024257779121399,0.0201943647116422,0.1859070807695388,0.0,0.0,2.0,18.0,4.0,0.0,0.0,0.2902795076370239,-6.59288215637207
HWTNTBXWVUMZBW-UHFFFAOYSA-N,HWTNTBXWVUMZBW,O=S(=O)(Nc1cccnc1)c1cccc(Cl)c1,geom_drugs,True,batch3,-4.259263038635254,0.3306606411933899,3.145461082458496,2.780965566635132,2.8110806941986084,0.7633835077285767,0.9205992221832277,0.5722878575325012,0.6470588445663452,1.0,1.865561604499817,0.0,0.0,2.815513849258423,0.6756983995437622,0.0,0.5695865154266357,1.0,0.5360537171363831,5.0,11.0,4.0,0.0,0.0,0.1431483179330825,-4.259263038635254
HXFFNCRBAGIGIB-UHFFFAOYSA-N,HXFFNCRBAGIGIB,CC12CN3CC(C)(CN(C1)C31CCSCC1)C2=O,geom_drugs,True,batch3,-5.362202167510986,0.3258925676345825,4.157288074493408,3.338322639465332,1.4651659727096558,0.8894910216331482,1.0,0.7757669687271118,0.5555555820465088,1.0,1.9671076536178589,0.0,0.1218458786606788,2.6952757835388184,0.947886884212494,0.1298582702875137,1.0,1.0,0.986541986465454,9.0,17.0,2.0,1.0,0.0,0.2112273275852203,-5.362202167510986
HXKWBTXSCLJLDU-UHFFFAOYSA-N,HXKWBTXSCLJLDU,O=S(=O)(Nc1cccnc1)c1ccc(F)cc1,geom_drugs,True,batch3,-4.467438220977783,0.3588435649871826,3.3801820278167725,2.9750356674194336,2.8568108081817627,0.7283440828323364,0.9205992221832277,0.5722878575325012,0.6470588445663452,1.0,2.059114694595337,0.0,0.0,3.2429068088531494,0.630932092666626,0.0,0.7804200649261475,1.0,0.3166656792163849,8.0,11.0,4.0,0.0,0.0,0.1408977955579757,-4.467438220977783
HYCTVWCVHAOSDW-UHFFFAOYSA-N,HYCTVWCVHAOSDW,O=C1NC2(CCCC2)N=C1c1ccc(F)cc1,geom_drugs,True,batch3,-6.900924682617188,0.3802923262119293,0.4121477603912353,1.4463002681732178,3.1961615085601807,0.7388674020767212,1.0,1.0,1.0,0.0,2.2900006771087646,0.0,0.0,2.1750853061676025,0.9843847155570984,0.0,0.6022096872329712,0.0,0.0,6.0,22.0,3.0,1.0,0.0,0.1396525353193283,-6.900924682617188
HYFLJSLTOSMYSX-UHFFFAOYSA-N,HYFLJSLTOSMYSX,Cc1cccc(-n2c(O)c(C)c(=O)[nH]c2=S)c1,geom_drugs,True,batch3,-4.687193393707275,0.2907806038856506,3.4872663021087646,4.217986106872559,1.6100986003875732,0.7696630954742432,0.7811530828475952,0.520400881767273,0.5882353186607361,1.0,1.9188138246536253,0.0,0.0,3.727232217788696,0.0,0.0,0.2225623875856399,0.0,0.0,3.0,9.0,4.0,2.0,0.0,0.1294040381908416,-4.687193393707275
HYHFPMWIIOXTBM-JLHYYAGUSA-N,HYHFPMWIIOXTBM,O=C1Nc2ccccc2/C1=C\C(=O)c1ccccc1,geom_drugs,True,batch3,-5.052565097808838,0.266129583120346,4.747135639190674,4.657017707824707,1.164064645767212,0.8019497990608215,0.7813069820404053,0.6938678622245789,0.4736842215061188,1.0,1.7474427223205566,0.0,0.0,4.650280475616455,0.455292671918869,0.0,0.7770589590072632,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.2371613830327987,-5.052565097808838
HYKLHONVNUAKHD-UHFFFAOYSA-N,HYKLHONVNUAKHD,Cc1noc(C(=O)Nc2cccc(Cl)c2)c1Cl,geom_drugs,True,batch3,-5.157538414001465,0.3402355909347534,3.294903516769409,4.710952281951904,2.3363804817199707,0.75827956199646,0.9424740672111512,0.6817218661308289,0.7058823704719543,1.0,1.9683955907821653,0.0,0.0,3.865725517272949,0.266169935464859,0.0,0.4466064870357513,0.0,0.0,2.0,11.0,4.0,1.0,0.0,0.143510952591896,-5.157538414001465
HYPYGJKUZKWKQZ-UHFFFAOYSA-N,HYPYGJKUZKWKQZ,CCOC(=O)c1c(C)nc2cc(C)cc(C)n12,geom_drugs,True,batch3,-4.2620625495910645,0.3743200004100799,2.9591548442840576,3.9258065223693848,2.016852140426636,0.7886164784431458,1.0,0.8235852122306824,0.7058823704719543,1.0,2.085085391998291,0.0,0.0968973785638809,3.6364033222198486,0.3030411303043365,0.1016224473714828,1.0,0.0,0.0,7.0,17.0,4.0,1.0,0.0,0.3228175044059753,-4.2620625495910645
HZTKLYGFXYAAIP-UHFFFAOYSA-O,HZTKLYGFXYAAIP,C[NH+](C)CC1CSCCC1(O)c1ccccc1,geom_drugs,True,batch3,-6.009655952453613,0.2719293534755707,3.5115504264831543,2.6833224296569824,2.204812526702881,0.8881433606147766,0.9791991710662842,0.8973469734191895,0.5882353186607361,1.0,1.987036228179932,0.0,0.0122792031615972,6.235073089599609,0.5914187431335449,0.1228328198194503,0.4634506702423095,0.0,0.0,7.0,18.0,1.0,2.0,0.0,0.1633358746767044,-6.009655952453613
IABOMDLOTCVEFQ-UHFFFAOYSA-N,IABOMDLOTCVEFQ,Cc1cc([N+](=O)[O-])cc2c1NCC1CC=CC21,geom_drugs,True,batch3,-6.303237915039063,0.3684370517730713,2.8415467739105225,3.7213501930236816,1.8149263858795168,0.7535483837127686,1.0,1.0,0.7647058963775635,0.0,2.141031503677368,0.0,0.0,4.882143974304199,0.3793549835681915,0.0,0.7775284051895142,0.0,0.0,4.0,21.0,1.0,1.0,0.0,0.1190309822559356,-6.303237915039063
IACMCONNVAWCFT-UHFFFAOYSA-O,IACMCONNVAWCFT,CC[NH+]1CCn2c3c(c4cccc(C)c42)CCCC31,geom_drugs,True,batch3,-5.741640567779541,0.2705624401569366,3.4047224521636963,2.645054817199707,1.693598389625549,0.919139802455902,1.0,0.94516521692276,0.6315789222717285,2.0,2.082359552383423,0.0,0.0439152792096138,5.254041194915772,0.4508947730064392,0.1260947734117508,0.0589186623692512,0.0,0.0,8.0,17.0,2.0,2.0,0.0,0.1674140095710754,-5.741640567779541
IAFHDBSDVMOFOL-UHFFFAOYSA-N,IAFHDBSDVMOFOL,COC(=O)c1c(NC(C)=O)sc2c1CCCC2,geom_drugs,True,batch3,-4.678624629974365,0.3335061371326446,3.2309091091156006,4.490966320037842,2.5127015113830566,0.7971899509429932,1.0,0.6719930768013,0.7058823704719543,1.0,1.979233741760254,0.0,0.0204863473773002,3.9661266803741455,0.0,0.0474484264850616,0.6665037870407104,0.0,0.0,8.0,13.0,4.0,2.0,0.0,0.6549220085144043,-4.678624629974365
IAMLCAUGORULLB-UHFFFAOYSA-O,IAMLCAUGORULLB,CN1CC[NH+](C2=Cc3ccc(Cl)cc3Sc3ccc(F)cc32)CC1,geom_drugs,True,batch3,-4.730725288391113,0.2509646713733673,4.27548885345459,3.522110939025879,0.8801998496055603,1.1168458461761477,1.0,0.9289505481719972,0.5,0.0,2.201021909713745,0.0,0.0009694951004348,7.675798892974853,0.7620824575424194,0.1450696885585785,0.4718376398086548,0.0,0.0,3.0,15.0,0.0,2.0,0.0,0.1582123339176178,-4.730725288391113
IAOCKKZVKNCZPK-UHFFFAOYSA-N,IAOCKKZVKNCZPK,O=C1Cc2ccccc2C(c2ccccc2)N1,geom_drugs,True,batch3,-5.694000244140625,0.343122273683548,3.981794834136963,4.823009967803955,1.8827952146530151,0.7517419457435608,0.9328991174697876,0.8454599976539612,0.5882353186607361,1.0,1.923747420310974,0.0,0.0,5.898199081420898,0.2846057415008545,0.0,0.1493614763021469,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.167868286371231,-5.694000244140625
IAPSPNAQANIXMR-UHFFFAOYSA-N,IAPSPNAQANIXMR,Cc1cc2c(s1)NC(=O)CN=C2c1cccs1,geom_drugs,True,batch3,-5.135116100311279,0.2706896960735321,4.688090324401856,4.882442951202393,0.9159250855445862,0.7679713368415833,0.6953992247581482,0.5463443398475647,0.4705882370471954,1.0,2.045980930328369,0.0,0.0,6.654349327087402,0.0,0.0,0.4217874705791473,0.0,0.0,3.0,10.0,1.0,1.0,0.0,0.1529535204172134,-5.135116100311279
IAQFPBXPRHVJOS-UHFFFAOYSA-O,IAQFPBXPRHVJOS,C[NH2+]Cc1ccccc1OCc1ccccc1F,geom_drugs,True,batch3,-6.394620418548584,0.3182134330272674,1.4463839530944824,1.6004233360290527,3.178807258605957,0.8334050178527832,1.0,1.0,0.8888888955116272,0.0,2.2340688705444336,0.0,0.0191354546695947,5.570757865905762,0.2649296522140503,0.1559933274984359,0.5063040852546692,0.0,0.0,5.0,25.0,1.0,2.0,0.0,0.1504982262849807,-6.394620418548584
IASWZMZMNRDQOI-UHFFFAOYSA-N,IASWZMZMNRDQOI,O=C(Nc1ccccc1Cl)N1CCSc2ccccc21,geom_drugs,True,batch3,-5.639130115509033,0.2808461189270019,2.7284579277038574,3.788227081298828,2.093038558959961,0.9117132425308228,1.0,0.9070757627487184,0.6499999761581421,0.0,2.337430000305176,0.0,0.0172516163438558,3.825152635574341,0.0,0.0380445159971714,0.6973440051078796,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.1378641724586486,-5.639130115509033
IBAYUEXXOZGRRE-UHFFFAOYSA-N,IBAYUEXXOZGRRE,Cc1cccc(NC(=O)c2ccccc2Br)n1,geom_drugs,True,batch3,-5.692160129547119,0.3448705375194549,0.6393589973449707,2.1150660514831543,3.01993465423584,0.7831971049308777,1.0,1.0,0.9411764740943908,0.0,2.341417074203491,0.0,0.0,1.6291298866271973,0.4016582667827606,0.0,0.6914948225021362,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.3105491697788238,-5.692160129547119
ICCBGFWJTALFFU-UVTDQMKNSA-N,ICCBGFWJTALFFU,O=C1N/C(=C\c2ccccc2)c2ccccc21,geom_drugs,True,batch3,-6.459356784820557,0.3357425630092621,3.795455455780029,4.790930271148682,2.5440592765808105,0.7299211621284485,0.8331938982009888,0.7457547783851624,0.529411792755127,1.0,1.991875410079956,0.0,0.0,6.865124225616455,0.0,0.0,0.5793673992156982,0.0,0.0,4.0,14.0,1.0,0.0,0.0,0.1965654343366623,-6.459356784820557
ICGXIVBKQSRQSE-UHFFFAOYSA-O,ICGXIVBKQSRQSE,O=C(C[NH+]1CCCC1)N1CCCc2ccccc21,geom_drugs,True,batch3,-6.585910320281982,0.3180039227008819,1.4494746923446655,2.8532421588897705,2.755776643753052,0.8695054054260254,1.0,1.0,0.8333333134651184,0.0,2.1639888286590576,0.0,0.0626417323946952,4.185878276824951,0.3693101704120636,0.0798716321587562,1.0,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.5932245850563049,-6.585910320281982
ICLSQHWKDXTNRF-UHFFFAOYSA-N,ICLSQHWKDXTNRF,O=C(NC1=NCCS1)c1sc2ccccc2c1Cl,geom_drugs,True,batch3,-6.031177043914795,0.3172783851623535,1.5999780893325806,3.078654289245605,2.6411073207855225,0.821419358253479,1.0,0.8811323046684265,0.8333333134651184,0.0,2.373861312866211,0.0,0.0,1.9616812467575075,0.2019044905900955,0.0,0.583921492099762,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.3277360796928406,-6.031177043914795
ICRXRMSBNBVACL-UHFFFAOYSA-N,ICRXRMSBNBVACL,O=C1CCCC(O)=C1C1NCCc2ccccc21,geom_drugs,True,batch3,-6.80106782913208,0.3174256682395935,2.8777616024017334,4.225500106811523,2.33523178100586,0.8232544660568237,1.0,0.9711086750030518,0.7222222089767456,2.0,1.9759563207626345,0.0,0.047458529472351,4.415858268737793,0.0,0.137356698513031,0.208460658788681,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.2126023173332214,-6.80106782913208
ICSANEMYDKEUAB-UHFFFAOYSA-N,ICSANEMYDKEUAB,O=C(Nc1nc(=S)ss1)c1c(F)cccc1F,geom_drugs,True,batch3,-5.993831157684326,0.3914506435394287,1.1538854837417605,2.686704397201538,2.88377046585083,0.7248458862304688,1.0,0.8430278301239014,0.8823529481887817,0.0,2.439176321029663,0.0,0.0,2.197011709213257,0.0,0.0,0.4749282300472259,0.0,0.0,2.0,14.0,3.0,0.0,0.0,0.49106565117836,-5.993831157684326
ICTARJCLYMROAP-UHFFFAOYSA-N,ICTARJCLYMROAP,FC(F)(F)C12CC(c3ccccc3)=NCCN1CCN2,geom_drugs,True,batch3,-5.516492366790772,0.2569305002689361,4.020725727081299,3.1860809326171875,1.9073076248168943,0.8714838624000549,0.9069556593894958,0.8195165395736694,0.5,1.0,1.9785784482955933,0.0,0.0029161672573536,5.541839599609375,0.5469337701797485,0.0114882355555891,0.1226225048303604,1.0,0.6140993237495422,4.0,15.0,1.0,1.0,0.0,0.1531837582588195,-5.516492366790772
ICTXHFFSOAJUMG-SLHNCBLASA-N,ICTXHFFSOAJUMG,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C,geom_drugs,True,batch3,-5.62755012512207,0.2415348440408706,2.2206239700317383,1.7669527530670166,2.4058284759521484,1.068129062652588,1.0,1.0,0.7272727489471436,1.0,2.076061248779297,0.0,0.0,6.0702900886535645,0.6780900359153748,0.0,0.5304563641548157,0.0,0.0,13.0,32.0,1.0,0.0,0.0,0.1698451936244964,-5.62755012512207
ICVCJRXWYDUPFT-UHFFFAOYSA-O,ICVCJRXWYDUPFT,C[NH+](C)CC1c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,-3.906127452850342,0.2381227165460586,5.081973075866699,4.304908275604248,1.6698211431503296,0.9364300966262816,0.7894443273544312,0.7020052075386047,0.3684210479259491,0.0,2.301386594772339,0.0,0.0546505041420459,2.3635923862457275,0.2298667430877685,0.1301906704902649,0.3661125302314758,0.0,0.0,7.0,16.0,1.0,1.0,0.0,0.1475467979907989,-3.906127452850342
ICVSMZGTNJTHIS-UHFFFAOYSA-N,ICVSMZGTNJTHIS,Cc1ccc(NC(=O)c2ccc(Cl)nc2)cc1,geom_drugs,True,batch3,-5.407390117645264,0.3438132107257843,2.959210157394409,4.133852005004883,2.909541606903076,0.7682580351829529,0.9888078570365906,0.8454599976539612,0.6470588445663452,1.0,2.0474648475646973,0.0,0.0,4.434247016906738,0.1930355131626129,0.0,0.535754382610321,0.0,0.0,6.0,16.0,2.0,0.0,0.0,0.1761466115713119,-5.407390117645264
ICWJYZJWXBCHKL-VIZOYTHASA-N,ICWJYZJWXBCHKL,COC(=O)N/N=C(\C)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-5.153888702392578,0.3697021603584289,3.2427687644958496,3.873425722122192,1.6431013345718384,0.7660214900970459,1.0,0.9715290665626526,0.7222222089767456,0.0,2.393066883087158,0.0,0.0251219198107719,3.9318106174468994,0.3804043233394623,0.0287209674715995,1.0,0.0,0.0,6.0,18.0,1.0,0.0,0.0,0.2917089462280273,-5.153888702392578
IDFUIUBXUVJXME-UHFFFAOYSA-N,IDFUIUBXUVJXME,O=C(Nc1ccc(F)cc1)C1CC2CCC1C2,geom_drugs,True,batch3,-5.7021660804748535,0.3508185148239136,2.5056073665618896,3.865779638290405,2.1835336685180664,0.7755699157714844,1.0,1.0,0.7058823704719543,0.0,2.199873208999634,0.0,0.0,3.6197669506073,0.2832383215427398,0.0,0.3646226823329925,0.0,0.0,6.0,21.0,2.0,0.0,0.0,0.1554994583129882,-5.7021660804748535
IDJQEYJDKDAWDT-UHFFFAOYSA-N,IDJQEYJDKDAWDT,CC(C)C(=O)N1N=C2CCCCC2C1(O)C(F)(F)F,geom_drugs,True,batch3,-4.661990642547607,0.2659822702407837,4.064922332763672,4.429696083068848,1.2888723611831665,0.8492043018341064,0.8987582325935364,0.7757669687271118,0.4736842215061188,1.0,2.097432374954224,0.0,0.0021780307870358,5.463415622711182,0.3730961978435516,0.0078395679593086,0.7087360620498657,0.0,0.0,2.0,16.0,2.0,0.0,0.0,0.1541496962308883,-4.661990642547607
IDLOUIFRZCNRBQ-UHFFFAOYSA-N,IDLOUIFRZCNRBQ,Cc1ccc2[nH]c(C(=O)N3CCCCC3)cc2c1,geom_drugs,True,batch3,-6.593644142150879,0.2975495159626007,1.9248909950256348,3.352225542068481,2.455339193344116,0.8367598652839661,1.0,1.0,0.7777777910232544,1.0,1.9248970746994016,0.0,0.0,1.654741883277893,0.4123045802116394,0.0,0.7124422788619995,0.0,0.0,9.0,22.0,3.0,2.0,0.0,0.1794743835926056,-6.593644142150879
IDXDZLUJUXGKJZ-UHFFFAOYSA-N,IDXDZLUJUXGKJZ,O=C(CCl)Nc1ccc(-c2ccccc2)cc1,geom_drugs,True,batch3,-5.646860122680664,0.3355801701545715,0.7330390810966492,2.169456958770752,3.423723220825196,0.7822795510292053,1.0,1.0,0.8235294222831726,1.0,1.9913244247436523,0.0,0.0,2.70145034790039,0.6496137380599976,0.0,0.67464280128479,1.0,0.433018684387207,5.0,19.0,2.0,1.0,0.0,0.1234081387519836,-5.646860122680664
IEFPMGGLOAFVMU-UHFFFAOYSA-N,IEFPMGGLOAFVMU,NC(=O)c1ccccc1C#Cc1ccccc1,geom_drugs,True,batch3,-6.245995998382568,0.2895824015140533,3.6326441764831534,4.6771416664123535,2.2439122200012207,0.7477275729179382,0.7457547783851624,0.7198113203048706,0.4705882370471954,2.0,2.0112290382385254,0.0,0.0,6.534974098205566,0.1317210495471954,0.0,1.0,0.0,0.0,3.0,13.0,0.0,0.0,0.0,0.142150193452835,-6.245995998382568
IFBQTHVUDONCPV-UHFFFAOYSA-N,IFBQTHVUDONCPV,S=C1Cc2ccccc2C(c2ccc(Cl)cc2)N1,geom_drugs,True,batch3,-5.79853105545044,0.2756767570972442,3.791239738464356,4.890207767486572,2.2401938438415527,0.8402007222175598,0.9207531213760376,0.8333140015602112,0.5555555820465088,1.0,1.9793096780776973,0.0,0.0,4.124241352081299,0.5929251909255981,0.0,1.0,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1495795249938964,-5.79853105545044
IFKFBPCLCKZMAE-UHFFFAOYSA-N,IFKFBPCLCKZMAE,Cc1ccc(C)c(C(=O)Nc2ccncc2)c1,geom_drugs,True,batch3,-5.743431091308594,0.3525367379188537,0.589593231678009,2.132726192474365,3.368380069732666,0.7733907103538513,1.0,1.0,0.9411764740943908,0.0,2.313340902328491,0.0,0.0,2.450991630554199,0.0,0.0,0.5984941124916077,0.0,0.0,4.0,23.0,2.0,1.0,0.0,0.2546830773353576,-5.743431091308594
IFLBOZZHJPAFBK-UHFFFAOYSA-N,IFLBOZZHJPAFBK,NC(=S)NN=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch3,-5.152321815490723,0.268860250711441,4.664526462554932,3.869436502456665,1.0054030418395996,0.7895340323448181,0.7553634643554688,0.6938678622245789,0.5,1.0,1.8085012435913088,0.0,0.0,6.256810188293457,0.5622032880783081,0.0,0.2667272984981537,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.218139037489891,-5.152321815490723
IFMMOXAOOLIMIV-UHFFFAOYSA-N,IFMMOXAOOLIMIV,O=C1Nc2ccccc2C1(O)Cc1ccncc1,geom_drugs,True,batch3,-7.051968574523926,0.3450819253921509,1.8231035470962524,3.1482648849487305,2.898068189620972,0.7701792120933533,1.0,0.9929835200309752,0.8333333134651184,1.0,1.706493854522705,0.0,0.0,3.8379530906677246,0.2412473857402801,0.0,0.9401381611824036,0.0,0.0,5.0,18.0,4.0,2.0,0.0370000004768371,0.1691877990961074,-7.051968574523926
IFSOGJDSAMELNI-UHFFFAOYSA-N,IFSOGJDSAMELNI,CN(C)c1ccc(C(=S)N2CCCCC2)cc1Br,geom_drugs,True,batch3,-5.821502685546875,0.2641815841197967,3.391892194747925,4.388059616088867,1.9141885042190552,0.94508957862854,1.0,1.0,0.6111111044883728,0.0,2.283155918121338,0.0,0.0,4.811350345611572,0.4276546537876129,0.0,0.7342019081115723,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.1927673071622848,-5.821502685546875
IGBLKXMOCQGDCA-UHFFFAOYSA-N,IGBLKXMOCQGDCA,COc1ccc2nc(C)c3c(c2c1)OC(C)C3,geom_drugs,True,batch3,-5.861686706542969,0.4068671762943268,2.6215734481811523,3.829857110977173,2.4997429847717285,0.7661074995994568,1.0,0.9670400023460388,0.8235294222831726,0.0,2.130709886550904,0.0,0.1078637540340423,4.4116716384887695,0.344891220331192,0.1556960940361023,1.0,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.6638339757919312,-5.861686706542969
IGEJYBPVYQUUID-UHFFFAOYSA-N,IGEJYBPVYQUUID,CC(=O)NN1CCc2cc3ccc(C)cc3nc21,geom_drugs,True,batch3,-6.534344673156738,0.3222643733024597,2.675915002822876,1.812004923820496,1.594606637954712,0.799942672252655,1.0,0.9192217588424684,0.6666666865348816,1.0,1.991022229194641,0.0,0.0,5.611316204071045,0.6872363090515137,0.0,0.2479836195707321,0.0,0.0,2.0,17.0,2.0,0.0,0.0,0.134785920381546,-6.534344673156738
IGFOZSKLXZPYAD-UHFFFAOYSA-N,IGFOZSKLXZPYAD,Cc1ccc(-c2ccc(C(=O)O)c(C)n2)cc1,geom_drugs,True,batch3,-4.6626081466674805,0.3829642236232757,2.6815297603607178,3.729017496109009,1.9784246683120728,0.7610609531402588,1.0,1.0,0.7647058963775635,0.0,2.448788642883301,0.0,0.0457494631409645,4.310924053192139,0.2806110382080078,0.1245696768164634,1.0,0.0,0.0,3.0,21.0,1.0,0.0,0.0,0.1237542331218719,-4.6626081466674805
IGFWEBUXOXYFGC-UHFFFAOYSA-N,IGFWEBUXOXYFGC,Cc1cc(C(=O)Nc2ccccc2)oc(=O)c1,geom_drugs,True,batch3,-5.128419399261475,0.3882170915603637,1.369401454925537,2.631378650665283,3.009430170059204,0.7319856882095337,1.0,0.9192217588424684,0.7647058963775635,0.0,2.4301908016204834,0.0,0.0053658178076148,5.642867565155029,0.1990604549646377,0.0477078817784786,0.639252781867981,0.0,0.0,3.0,17.0,3.0,2.0,0.0,0.218401238322258,-5.128419399261475
IGPVOZRRFGYTIH-UHFFFAOYSA-N,IGPVOZRRFGYTIH,Cc1c(Cl)cccc1NC(=O)c1cccnc1,geom_drugs,True,batch3,-5.10578203201294,0.3466569781303406,3.2764732837677,4.519653797149658,2.408874750137329,0.768200695514679,1.0,0.8195165395736694,0.7058823704719543,1.0,1.952592849731445,0.0,0.0,3.5919082164764404,0.0,0.0,0.1669892519712448,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1528776437044143,-5.10578203201294
IIBSHMFXVWTQSJ-UHFFFAOYSA-N,IIBSHMFXVWTQSJ,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1,geom_drugs,True,batch3,-4.578089714050293,0.3856882452964782,0.7052017450332642,1.3922407627105713,3.0030322074890137,0.7321290373802185,1.0,0.9151530861854552,0.8333333134651184,0.0,2.473533868789673,0.0,0.0,1.7592740058898926,0.3176569044589996,0.0,0.7914270162582397,0.0,0.0,3.0,15.0,4.0,1.0,0.0,0.1512885093688964,-4.578089714050293
IIDFDMWMVQNIJV-UHFFFAOYSA-N,IIDFDMWMVQNIJV,Oc1ccc(Br)cc1C1Nc2ccccc2S1,geom_drugs,True,batch3,-6.749886512756348,0.3409779667854309,1.4174377918243408,2.805887460708618,2.83041000366211,0.7882723808288574,1.0,1.0,0.8823529481887817,0.0,2.1027672290802,0.0,0.0,3.445664644241333,0.532953143119812,0.0,1.0,0.0,0.0,3.0,19.0,2.0,2.0,0.0,0.1729129552841186,-6.749886512756348
IIMPKJYPPAWWBS-UHFFFAOYSA-N,IIMPKJYPPAWWBS,Cc1c(-c2cccs2)[n+](=O)c2c(n1[O-])CCCC2,geom_drugs,True,batch3,-4.916340827941895,0.2339752465486526,5.234129428863525,6.310634613037109,2.4641356468200684,0.8256344199180603,0.7116138935089111,0.6501182317733765,0.3888888955116272,1.0,1.7680175304412842,0.0,0.0034499368630349,6.457938194274902,0.0314572267234325,0.0980074256658554,0.0512323975563049,0.0,0.0,3.0,14.0,1.0,1.0,0.0,0.2795116603374481,-4.916340827941895
IISBACLAFKSPIT-UHFFFAOYSA-N,IISBACLAFKSPIT,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,geom_drugs,True,batch3,-4.755560874938965,0.3340755999088287,3.5196783542633057,2.139739990234375,1.2831158638000488,0.7974767088890076,1.0,0.94516521692276,0.6470588445663452,0.0,2.345423460006714,0.0,0.0,7.277007579803467,0.9482117295265198,0.0,0.6024053692817688,0.0,0.0,6.0,18.0,1.0,2.0,0.0,0.1107814535498619,-4.755560874938965
IIZQEBGAUNPCLC-UHFFFAOYSA-N,IIZQEBGAUNPCLC,CC1=CC(C)(C)NC(=S)N1c1ccc(C)c(C)c1,geom_drugs,True,batch3,-4.429843425750732,0.2514128983020782,4.860294342041016,4.907289981842041,0.724982500076294,0.909935474395752,0.9110243320465088,0.8495286703109741,0.5,0.0,2.184861898422241,0.0,0.0,6.592599868774414,0.2229789495468139,0.0,0.4014193415641784,0.0,0.0,5.0,18.0,1.0,0.0,0.0,0.1462797820568084,-4.429843425750732
IJCFULIVLUMOFR-UHFFFAOYSA-N,IJCFULIVLUMOFR,CN1CCN(C(=O)N2c3ccccc3CCc3ccccc32)CC1,geom_drugs,True,batch3,-4.581423759460449,0.2676588296890259,3.841243743896485,3.037522077560425,1.8883785009384155,1.0996129512786863,1.0,0.8754721879959106,0.5,0.0,2.22504997253418,0.0,0.0375087894499301,1.4694688320159912,0.5994178652763367,0.0793017148971557,1.0,0.0,0.0,15.0,19.0,4.0,2.0,0.0,0.1352753937244415,-4.581423759460449
IJMROTSXJSMTPW-UHFFFAOYSA-N,IJMROTSXJSMTPW,Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2,geom_drugs,True,batch3,-6.863391399383545,0.4046202600002289,1.83508825302124,1.3038485050201416,2.3712949752807617,0.707612931728363,1.0,1.0,0.8235294222831726,0.0,2.3940505981445312,0.0,0.0,3.66339373588562,0.698380708694458,0.0,0.6763033270835876,0.0,0.0,5.0,19.0,1.0,0.0,0.0381666682660579,0.1341718286275863,-6.863391399383545
IJMUONPEFZBARK-UHFFFAOYSA-N,IJMUONPEFZBARK,Cc1ccsc1C1NC(=O)c2ccccc2N1,geom_drugs,True,batch3,-6.344041347503662,0.3616852760314941,1.738319993019104,1.312391757965088,2.5953330993652344,0.7619211673736572,1.0,0.8932783007621765,0.7647058963775635,0.0,2.267988920211792,0.0,0.0,2.797993898391724,0.0,0.0,0.7470716834068298,1.0,0.4424479901790619,5.0,15.0,3.0,2.0,0.0,0.1790043711662292,-6.344041347503662
IJPYWKZIRIFQGO-UHFFFAOYSA-O,IJPYWKZIRIFQGO,CN1CC[NH+](C2=Cc3ccccc3Sc3cc(F)c(Cl)cc32)CC1,geom_drugs,True,batch3,-5.104609489440918,0.2505387961864471,4.282870292663574,4.304553985595703,0.8063536882400513,1.1172473430633545,1.0,0.86733478307724,0.5,0.0,2.104315757751465,0.0,3.388604454812594e-05,8.73668384552002,0.1467192769050598,0.1443314552307129,0.4821013808250427,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.1951865255832672,-5.104609489440918
IKDYBHFQQDWWKB-UHFFFAOYSA-N,IKDYBHFQQDWWKB,Cc1cccnc1NC(=O)Nc1ccccc1,geom_drugs,True,batch3,-5.545620441436768,0.3656369745731354,2.079213857650757,3.673945665359497,2.390233993530273,0.755469560623169,1.0,0.8454599976539612,0.7647058963775635,1.0,2.067866802215576,0.0,0.0194492395967245,3.827844619750977,0.0,0.0429270565509796,0.4084607660770416,0.0,0.0,6.0,16.0,4.0,0.0,0.0,0.1405346691608429,-5.545620441436768
ILBVCQYULNCSBS-UHFFFAOYSA-O,ILBVCQYULNCSBS,Fc1ccc(CN2C3=NCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch3,-5.991806983947754,0.2382137924432754,4.095512866973877,4.784697532653809,1.5349277257919312,0.8642293810844421,0.7841595411300659,0.7226638793945312,0.449999988079071,1.0,2.052433967590332,0.0,0.0217502750456333,5.023197650909424,0.4941650927066803,0.0499308295547962,0.8501694798469543,1.0,0.2593879997730255,5.0,14.0,1.0,0.0,0.0,0.146793246269226,-5.991806983947754
ILKPZCKFWLTEBQ-UHFFFAOYSA-O,ILKPZCKFWLTEBQ,OC1(c2cccc(C(F)(F)F)c2)CC[NH2+]CC1,geom_drugs,True,batch3,-6.76005220413208,0.3750733137130737,1.889079570770264,3.3375611305236816,2.2086260318756104,0.761491060256958,1.0,1.0,0.8823529481887817,0.0,2.338383436203003,0.0,0.0289827678352594,1.8062669038772583,0.0,0.094204843044281,1.0,0.0,0.0,5.0,24.0,2.0,2.0,0.0,0.2069902718067169,-6.76005220413208
ILQVFUKWRUSVKV-UHFFFAOYSA-N,ILQVFUKWRUSVKV,COC(=O)c1c(C)[nH]c(C)c1-c1ccccc1Cl,geom_drugs,True,batch3,-4.676338195800781,0.2920255959033966,3.50469708442688,3.958092451095581,1.676234245300293,0.8388243913650513,0.94501131772995,0.7457547783851624,0.6111111044883728,1.0,1.9241054058074951,0.0,0.0210340283811092,2.5870847702026367,0.0,0.046210404485464,0.4640863537788391,0.0,0.0,9.0,14.0,3.0,2.0,0.0,0.315420001745224,-4.676338195800781
IMCMGOVWBGZPAE-UHFFFAOYSA-N,IMCMGOVWBGZPAE,COc1ccc(-c2nc3n(c2C)CCC3)cc1,geom_drugs,True,batch3,-5.886642456054688,0.4146053493022918,2.655207395553589,1.9117730855941768,1.6490309238433838,0.781304657459259,1.0,0.94516521692276,0.7647058963775635,1.0,1.783857822418213,0.0,0.1739318221807479,3.7716469764709473,0.5779839754104614,0.1887377500534057,0.7857698202133179,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.154253140091896,-5.886642456054688
IMCTTYPKPVYSTH-UHFFFAOYSA-N,IMCTTYPKPVYSTH,O=C(C#Cc1ccccc1)Nc1ccc(F)cc1,geom_drugs,True,batch3,-5.781881332397461,0.3442660272121429,4.102509498596191,4.646854400634766,1.1319290399551392,0.7684587836265564,0.9369208812713624,0.7935730814933777,0.6111111044883728,1.0,1.8755284547805784,0.0,0.0301879048347473,4.53646993637085,0.3918284475803375,0.0471804291009902,0.720390796661377,0.0,0.0,1.0,14.0,2.0,1.0,0.0,0.124135136604309,-5.781881332397461
IMDTYSFILNDLKF-UHFFFAOYSA-N,IMDTYSFILNDLKF,CCC1(C)COC2(OC1)C(=O)Nc1ccccc12,geom_drugs,True,batch3,-6.765143394470215,0.3075064122676849,0.7905487418174744,1.2578160762786863,3.042919874191284,0.8210752606391907,1.0,1.0,0.9444444179534912,1.0,1.9728546142578125,0.0,0.0,1.8172903060913088,0.5002506375312805,0.0,0.6905074119567871,0.0,0.0,4.0,26.0,4.0,3.0,0.0,0.3172471225261688,-6.765143394470215
IMFYAZJNDOZIFV-UHFFFAOYSA-N,IMFYAZJNDOZIFV,CNC(=O)N(c1ccccc1)c1ccccc1,geom_drugs,True,batch3,-2.8178365230560303,0.2949927449226379,4.443595409393311,5.047240734100342,1.8109692335128784,0.7722150683403015,0.7334886789321899,0.6460495591163635,0.4705882370471954,0.0,2.105962038040161,0.0,0.0181196071207523,5.052555561065674,0.48592010140419,0.0427335798740386,0.6090020537376404,1.0,0.6093919277191162,4.0,10.0,1.0,1.0,0.0,0.2417532354593277,-2.8178365230560303
IMIWWBWMGMXCJY-UHFFFAOYSA-N,IMIWWBWMGMXCJY,CCc1ccc(N2Cc3ccccc3C2)cc1,geom_drugs,True,batch3,-5.978153228759766,0.3302007913589477,1.86533796787262,3.2687811851501465,2.473198652267456,0.802781343460083,1.0,1.0,0.7647058963775635,0.0,2.51141357421875,0.0,0.0,3.769285678863525,0.2471962422132492,0.0,1.0,0.0,0.0,6.0,25.0,1.0,1.0,0.0,0.132216215133667,-5.978153228759766
IMWHGHMJKDTCCP-UHFFFAOYSA-N,IMWHGHMJKDTCCP,CCCc1cc(=O)c2c(O)ccc(OC)c2o1,geom_drugs,True,batch3,-4.444940090179443,0.3419818878173828,3.2112207412719727,2.1859207153320312,1.3269200325012207,0.75827956199646,0.9094591736793518,0.7976417541503906,0.5882353186607361,0.0,2.124300718307495,0.0,0.0,4.464136600494385,0.4286452233791351,0.0,0.4062353074550628,0.0,0.0,4.0,15.0,2.0,3.0,0.0,0.2016068398952484,-4.444940090179443
IMXXOYYVMXAIQF-UHFFFAOYSA-N,IMXXOYYVMXAIQF,Fc1ccc(NC(=S)Nc2ccccc2Cl)cc1,geom_drugs,True,batch3,-5.671828746795654,0.3196545243263244,2.0848429203033447,3.6035776138305664,2.5212557315826416,0.8178638219833374,1.0,0.9070757627487184,0.7222222089767456,0.0,2.150662660598755,0.0,0.0,3.345059633255005,0.0,0.0,0.8180967569351196,0.0,0.0,1.0,16.0,2.0,1.0,0.0,0.4987968802452087,-5.671828746795654
INABJDDLWNMADL-UHFFFAOYSA-N,INABJDDLWNMADL,c1cc2c3c(cccc3c1)C(N1CCCCC1)=N2,geom_drugs,True,batch3,-6.882296085357666,0.3787676990032196,4.019540786743164,4.462627410888672,1.4049371480941772,0.8068243861198425,1.0,1.0,0.6666666865348816,1.0,2.013543605804444,0.0,0.1365882605314254,4.03633975982666,0.4998869001865387,0.1626884639263153,1.0,0.0,0.0,4.0,21.0,2.0,0.0,0.0,0.1170548796653747,-6.882296085357666
INAORFVMALIINL-UHFFFAOYSA-O,INAORFVMALIINL,O=C(C[NH+]1CCc2ccccc2C1)c1cccs1,geom_drugs,True,batch3,-5.084906101226807,0.3566950857639313,2.4523251056671143,3.6753783226013184,2.3375065326690674,0.8507813811302185,1.0,0.9711086750030518,0.7222222089767456,0.0,2.1786563396453857,0.0,0.1272364258766174,2.748866558074951,0.6813125610351562,0.1338777840137481,1.0,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1468025892972946,-5.084906101226807
INFPUWJMMVGEEY-UHFFFAOYSA-O,INFPUWJMMVGEEY,Cc1ccc(CN2C3=NCCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch3,-5.875762939453125,0.2305927276611328,4.308835506439209,4.880974292755127,1.3636502027511597,0.961003601551056,0.885080873966217,0.8235852122306824,0.4285714328289032,1.0,2.0366809368133545,0.0,0.0183881018310785,5.189454555511475,0.4697981476783752,0.0494610741734504,0.8287519812583923,0.0,0.0,8.0,17.0,1.0,0.0,0.0,0.1179581731557846,-5.875762939453125
INILPAGOLCXMPO-UHFFFAOYSA-N,INILPAGOLCXMPO,Cc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C,geom_drugs,True,batch3,-3.4249515533447266,0.2028241008520126,5.369506359100342,5.962779998779297,1.2820769548416138,0.8228530287742615,0.5859652161598206,0.5244695544242859,0.3333333432674408,1.0,2.030423879623413,0.0,0.0,7.743672847747803,0.0,0.0,0.2156672328710556,0.0,0.0,0.0,10.0,1.0,1.0,0.0149999996647238,0.128566712141037,-3.4249515533447266
INJSSNDZECXNSY-UHFFFAOYSA-N,INJSSNDZECXNSY,O=C(c1ccc(=O)[nH]c1)N1CCCc2ccccc21,geom_drugs,True,batch3,-3.4320855140686035,0.2026112377643585,5.386390686035156,4.607269763946533,2.306715250015259,0.8247168660163879,0.5899869799613953,0.4466391503810882,0.3684210479259491,1.0,2.0650322437286377,0.0,0.0,4.339264392852783,0.6766535043716431,0.0,0.4380153119564056,0.0,0.0,2.0,8.0,2.0,2.0,0.0,0.2611240744590759,-3.4320855140686035
INQGOEXXFRCTEG-UHFFFAOYSA-N,INQGOEXXFRCTEG,Oc1ccc(CN2CCc3ccccc3C2)cc1,geom_drugs,True,batch3,-6.301937103271484,0.367277979850769,2.6262927055358887,3.295717239379883,1.806690692901612,0.8327168226242065,1.0,1.0,0.7777777910232544,1.0,1.9802864789962769,0.0,0.1494424641132354,3.010185480117798,0.586735725402832,0.1507946252822876,1.0,0.0,0.0,4.0,23.0,2.0,2.0,0.0,0.1099581569433212,-6.301937103271484
INQNGSMMHYFCSF-UHFFFAOYSA-N,INQNGSMMHYFCSF,Nc1c2c(nc3sc4c(c13)CCCC4)CCCCC2,geom_drugs,True,batch3,-6.481146812438965,0.3247448801994324,2.131300449371338,1.727993726730347,2.2722959518432617,0.9095913767814636,1.0,1.0,0.7368420958518982,2.0,1.746093511581421,0.0,0.157723918557167,3.530966281890869,0.6028137803077698,0.1621028184890747,0.3739261329174042,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.3327593505382538,-6.481146812438965
INTFXNLMNVSVFC-UHFFFAOYSA-N,INTFXNLMNVSVFC,O=C(O)C1Nc2c(cccc2C(F)(F)F)C2C=CCC12,geom_drugs,True,batch3,-3.353800058364868,0.208142876625061,5.601000785827637,5.8079118728637695,0.5787391662597656,0.8194121718406677,0.5980774164199829,0.3988208770751953,0.3499999940395355,1.0,1.9017168283462524,0.0,2.040066101471893e-05,7.857552528381348,0.185744509100914,0.0092456946149468,0.6364119052886963,0.0,0.0,0.0,8.0,3.0,2.0,0.0,0.2506698369979858,-3.353800058364868
IOASTLCWNWRUDM-UHFFFAOYSA-N,IOASTLCWNWRUDM,O=C(Nc1nccs1)c1ncc(Cl)c(Cl)c1Cl,geom_drugs,True,batch3,-4.913309097290039,0.3579387962818146,0.7951492071151733,2.278481960296631,3.2385056018829346,0.7665950059890747,1.0,0.8649176359176636,0.9411764740943908,0.0,2.593017816543579,0.0,0.0,1.600149393081665,0.4341485798358917,0.0,0.6432323455810547,0.0,0.0,0.0,11.0,4.0,0.0,0.0,0.1542714536190033,-4.913309097290039
IOCMCZNZGLYDMF-UHFFFAOYSA-N,IOCMCZNZGLYDMF,O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1,geom_drugs,True,batch3,-5.4725661277771,0.3096164762973785,1.4253703355789185,2.887002944946289,2.87121057510376,0.8366451859474182,1.0,1.0,0.8500000238418579,0.0,2.262312889099121,0.0,0.0044388868845999,2.200724840164185,0.2294681370258331,0.0113951591774821,0.4696443080902099,0.0,0.0,8.0,19.0,2.0,1.0,0.0,0.3252692520618438,-5.4725661277771
IOFPIPAAYHPSKO-UHFFFAOYSA-N,IOFPIPAAYHPSKO,Cc1ccc(N2C(=O)c3ccccc3C2O)nc1,geom_drugs,True,batch3,-6.836869239807129,0.3608560562133789,0.2275736927986145,1.6851685047149658,3.2286901473999023,0.7629534006118774,1.0,1.0,1.0,0.0,2.365968942642212,0.0,0.0,3.070607662200928,0.0,0.0,0.0275640953332185,1.0,0.6464251279830933,6.0,20.0,4.0,1.0,0.0,0.1117965579032898,-6.836869239807129
IOHMZHGQYXEGIE-UHFFFAOYSA-N,IOHMZHGQYXEGIE,COc1ccc2c(c1)OC(O)(C(F)F)CC2=O,geom_drugs,True,batch3,-7.240293025970459,0.4104690849781036,1.3966407775878906,1.20468008518219,2.8884854316711426,0.7026523351669312,1.0,0.9946199655532836,0.8823529481887817,0.0,2.258070468902588,0.0,0.0049402359873056,2.1071510314941406,0.3443310856819153,0.0066591566428542,0.5241875648498535,0.0,0.0,4.0,18.0,3.0,3.0,0.0,0.175953671336174,-7.240293025970459
IOMUBQJWASCSJS-UHFFFAOYSA-N,IOMUBQJWASCSJS,Cc1nc(C(F)(F)F)c(C(=O)N=CN(C)C)s1,geom_drugs,True,batch3,-2.6932449340820312,0.2731035649776459,4.679454803466797,4.913106918334961,1.3043973445892334,0.7460358142852783,0.5478757619857788,0.3728773891925812,0.3529411852359772,0.0,2.1045238971710205,0.0,0.0258297678083181,5.13518762588501,0.3098251819610595,0.0658754333853721,0.5552231669425964,0.0,0.0,0.0,7.0,1.0,0.0,0.0,0.1766907423734665,-2.6932449340820312
IOXRRWDWCMWOJL-UHFFFAOYSA-N,IOXRRWDWCMWOJL,O=C(Nc1ccccn1)NC(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch3,-5.6030802726745605,0.3916164636611938,1.3658475875854492,2.69270133972168,3.028496026992798,0.7296344041824341,1.0,0.7725390195846558,0.8421052694320679,0.0,2.134309768676758,0.0,0.0087663857266306,1.339341163635254,0.8837411999702454,0.020830899477005,1.0,0.0,0.0,5.0,12.0,4.0,0.0,0.0,0.1233070790767669,-5.6030802726745605
IPCPHLYCAQONTG-UHFFFAOYSA-N,IPCPHLYCAQONTG,OC1CCCCC1Sc1nc2ccccc2s1,geom_drugs,True,batch3,-6.452259540557861,0.3028799891471863,0.8616750240325928,1.3676999807357788,2.998173713684082,0.8281863927841187,1.0,1.0,0.9411764740943908,1.0,2.095137357711792,0.0,0.0,3.895846366882324,0.443187266588211,0.0,1.0,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.154122769832611,-6.452259540557861
IPHZDYNMAHVCMZ-UHFFFAOYSA-N,IPHZDYNMAHVCMZ,CN(C)Cc1ccccc1Sc1ccccc1Br,geom_drugs,True,batch3,-6.460757732391357,0.2724101841449737,1.415347456932068,2.5984134674072266,2.9274115562438965,0.9216917753219604,1.0,1.0,0.8333333134651184,0.0,2.143781900405884,0.0,0.0052266377024352,6.290030956268311,0.2140403091907501,0.1137483417987823,0.5352374911308289,0.0,0.0,3.0,25.0,0.0,1.0,0.0,0.3382985591888428,-6.460757732391357
IPTZFPMJDLVYMQ-UHFFFAOYSA-N,IPTZFPMJDLVYMQ,Cc1cc(C)c(C#N)c(Nc2ccc(F)cc2)n1,geom_drugs,True,batch3,-5.905930042266846,0.3403239846229553,1.5397003889083862,3.092994451522827,2.620368003845215,0.7891325950622559,1.0,1.0,0.8888888955116272,0.0,2.316313982009888,0.0,0.0,4.12639045715332,0.2472200840711593,0.0,0.5581681728363037,0.0,0.0,2.0,16.0,3.0,1.0,0.0,0.3071849346160888,-5.905930042266846
IPWMRCZGHYSQOD-UHFFFAOYSA-N,IPWMRCZGHYSQOD,CC1(C)CC(=O)C=C(Nc2ccc(F)cc2)C1,geom_drugs,True,batch3,-6.159047603607178,0.3283942341804504,2.5888242721557617,3.759865522384644,2.63467025756836,0.7916845679283142,1.0,0.918005645275116,0.7058823704719543,1.0,1.7848100662231443,0.0,0.0,6.233767509460449,0.0347750298678875,0.0,1.0,0.0,0.0,2.0,16.0,1.0,1.0,0.0,0.1548971831798553,-6.159047603607178
IQDIAIFUSSBIAG-UHFFFAOYSA-N,IQDIAIFUSSBIAG,CNc1cc(C(F)(F)F)nc(-c2ccccn2)n1,geom_drugs,True,batch3,-5.466107368469238,0.3458196520805359,3.320502996444702,2.521940231323242,1.543867826461792,0.7335913777351379,0.8783547878265381,0.6938678622245789,0.6111111044883728,1.0,1.7376035451889038,0.0,0.0037985746748745,5.265814781188965,0.6251537799835205,0.0110399834811687,0.292974591255188,0.0,0.0,1.0,12.0,3.0,1.0,0.0,0.1273683905601501,-5.466107368469238
IQSUMGYMCFDAJM-UHFFFAOYSA-N,IQSUMGYMCFDAJM,CNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N,geom_drugs,True,batch3,-6.002094745635986,0.2756493091583252,3.850696086883545,3.1791584491729736,2.0338382720947266,0.8262938857078552,0.8810122013092041,0.8195165395736694,0.5,1.0,1.82039213180542,0.0,0.0028952853754162,5.636605739593506,0.5883018970489502,0.0127731524407863,0.545325756072998,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.2213618606328964,-6.002094745635986
IRKTWJWJWCWLAS-UHFFFAOYSA-N,IRKTWJWJWCWLAS,C=CCN=C1CCCc2c1[nH]c1ccc(C)cc21,geom_drugs,True,batch3,-5.8849029541015625,0.2917637526988983,3.185708284378052,4.585326194763184,2.3435075283050537,0.8466236591339111,1.0,0.94516521692276,0.6111111044883728,1.0,1.7161871194839478,0.0,0.0,5.217631340026856,0.0735377818346023,0.0,0.4640355706214905,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.1404194235801696,-5.8849029541015625
IRMOVYCOOYNMIP-UHFFFAOYSA-N,IRMOVYCOOYNMIP,CC1Sc2ccc(Cl)cc2-c2nc(N)ncc21,geom_drugs,True,batch3,-4.685462951660156,0.2764020264148712,4.3520283699035645,3.3407673835754395,0.7548996210098267,0.7690609097480774,0.6817218661308289,0.6817218661308289,0.4705882370471954,0.0,2.422592163085937,0.0,0.0,6.018636703491211,0.6113209128379822,0.0,0.1723693907260894,0.0,0.0,4.0,11.0,0.0,0.0,0.0,0.1971630007028579,-4.685462951660156
IRUMWXSHFZXEDQ-UHFFFAOYSA-N,IRUMWXSHFZXEDQ,O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1,geom_drugs,True,batch3,-4.110712051391602,0.2436871975660324,4.509232521057129,4.9169135093688965,1.3785061836242676,0.9094193577766418,0.8794469833374023,0.7416861057281494,0.5,0.0,2.352080821990967,0.0,0.0,1.3178482055664062,0.7271042466163635,0.0,1.0,0.0,0.0,0.0,12.0,2.0,2.0,0.0,0.122317150235176,-4.110712051391602
ISFHAYSTHMVOJR-UHFFFAOYSA-N,ISFHAYSTHMVOJR,CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12,geom_drugs,True,batch3,-4.657261371612549,0.2499940693378448,4.723879337310791,4.854798316955566,0.982340931892395,0.923555552959442,0.9192217588424684,0.9192217588424684,0.5,0.0,2.241145133972168,0.0,0.0014653051039204,7.151899814605713,0.2315309047698974,0.1454145461320877,0.4864156246185303,0.0,0.0,1.0,17.0,0.0,1.0,0.0,0.1253427118062973,-4.657261371612549
ISPIKCHXHLYETP-UHFFFAOYSA-N,ISPIKCHXHLYETP,Cc1ccc2c(c1)c1c3n2CCCNC3CCC1,geom_drugs,True,batch3,-5.803171157836914,0.2743673622608185,3.9752140045166016,3.046241283416748,1.4484906196594238,0.8485735058784485,0.8810122013092041,0.8195165395736694,0.5555555820465088,0.0,2.151221752166748,0.0,0.0076653277501463,6.630724906921387,0.5267906188964844,0.1453544646501541,0.1867278069257736,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.1640545278787613,-5.803171157836914
ISSMYPNEPCVKCQ-ZROIWOOFSA-N,ISSMYPNEPCVKCQ,Cc1ccc2c(c1)/C(=C/c1ccc(F)cc1)C(=O)N2,geom_drugs,True,batch3,-7.228375434875488,0.314435750246048,1.0802526473999023,2.5277867317199707,2.98240613937378,0.8108960390090942,1.0,1.0,0.8421052694320679,1.0,1.6979316473007202,0.0,0.0,3.7196803092956543,0.0,0.0,0.3397926092147827,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.2553423643112182,-7.228375434875488
ISWVLXPPBVIRDN-UHFFFAOYSA-N,ISWVLXPPBVIRDN,O=c1[nH][nH]c(=S)n1-c1ccccc1C(F)(F)F,geom_drugs,True,batch3,-3.3115265369415283,0.3167236149311065,4.93561601638794,5.74283504486084,1.6851441860198977,0.6831827759742737,0.6189801096916199,0.3209904432296753,0.4705882370471954,1.0,2.0015461444854736,0.0,0.0010749244829639,6.414767742156982,0.0604892820119857,0.0284765399992465,0.2781803905963897,0.0,0.0,2.0,5.0,3.0,1.0,0.0,0.1332898437976837,-3.3115265369415283
ISYRCJPTGVKDPZ-UHFFFAOYSA-N,ISYRCJPTGVKDPZ,O=C(Nc1ccc(F)cc1F)c1cncc(Br)c1,geom_drugs,True,batch3,-6.0465989112854,0.3618466258049011,0.9940141439437866,2.405271530151367,3.168424129486084,0.7617204189300537,1.0,0.968676507472992,0.8333333134651184,0.0,2.512950897216797,0.0,0.0,3.3327248096466064,0.0,0.0,0.373378187417984,0.0,0.0,1.0,17.0,3.0,1.0,0.0,0.1306252032518386,-6.0465989112854
ITBPGYBCPRGCBO-UHFFFAOYSA-N,ITBPGYBCPRGCBO,O=C(Nc1ccc(F)cc1F)c1cc(Cl)sc1Cl,geom_drugs,True,batch3,-5.883321762084961,0.3485249578952789,0.4408947229385376,1.9459319114685056,3.3616576194763184,0.7784945964813232,1.0,1.0,0.8888888955116272,0.0,2.423410654067993,0.0,0.0,1.5559645891189575,0.4697610437870025,0.0,0.6664736866950989,0.0,0.0,1.0,16.0,2.0,1.0,0.0,0.1208739802241325,-5.883321762084961
ITEFUIWRDPERIC-UHFFFAOYSA-N,ITEFUIWRDPERIC,Cc1cccc(NC(=O)c2cccnc2)c1C,geom_drugs,True,batch3,-5.581309795379639,0.3532851040363312,0.8650184869766235,1.5508630275726318,3.339072704315185,0.7724444270133972,1.0,1.0,0.8823529481887817,0.0,2.2586464881896973,0.0,0.0,1.875375747680664,0.4409400224685669,0.0,1.0,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.1534402221441269,-5.581309795379639
ITEKKCOPEXJMOQ-UHFFFAOYSA-N,ITEKKCOPEXJMOQ,CCOC(=O)C1=C(C)Nc2ccc(C)cc2S1,geom_drugs,True,batch3,-6.00662088394165,0.3225045800209045,1.9748224020004272,3.3964602947235107,2.441364526748657,0.809863805770874,1.0,0.94516521692276,0.8235294222831726,1.0,2.010338068008423,0.0,0.0163264591246843,1.1345267295837402,0.7662037014961243,0.0474336519837379,1.0,0.0,0.0,8.0,18.0,3.0,2.0,0.0,0.1528862863779068,-6.00662088394165
ITEZBZVSGUBGSI-UHFFFAOYSA-N,ITEZBZVSGUBGSI,CC(C)(C)Nc1c(N)c(=O)oc2ccccc12,geom_drugs,True,batch3,-4.616203308105469,0.3182787299156189,4.143040180206299,4.409059524536133,1.0500319004058838,0.7864946126937866,0.9109774231910706,0.7676295638084412,0.6470588445663452,1.0,2.010697603225708,0.0,0.0182208865880966,5.152817249298096,0.321898490190506,0.0472731404006481,0.7090330719947815,0.0,0.0,2.0,12.0,2.0,2.0,0.0688333362340927,0.1882510185241699,-4.616203308105469
ITIABCNIUVFWHH-UHFFFAOYSA-N,ITIABCNIUVFWHH,Cc1ccc(C)n1NC(=O)c1ccc(O)cc1,geom_drugs,True,batch3,-5.479172706604004,0.313829630613327,3.428097486495972,3.388504266738892,1.099798560142517,0.7690035700798035,0.8712496161460876,0.6460495591163635,0.5882353186607361,1.0,1.8497234582901,0.0,0.0,1.6651792526245115,0.9270346164703368,0.0,1.0,1.0,0.7283796072006226,8.0,12.0,3.0,1.0,0.0,0.1622410267591476,-5.479172706604004
ITKKENDZIPRUDS-GHXNOFRVSA-N,ITKKENDZIPRUDS,O=c1[nH]c2ccccc2nc1/C=C(\O)C1CC1,geom_drugs,True,batch3,-6.262453079223633,0.3737423717975616,1.0476922988891602,1.251836895942688,2.902491807937622,0.734566330909729,1.0,1.0,1.0,1.0,1.902882695198059,0.0,0.0,2.117427349090576,0.2951191365718841,0.0,0.912240982055664,0.0,0.0,5.0,20.0,4.0,1.0,0.0996666699647903,0.116198182106018,-6.262453079223633
ITKMZZMLDHMSPZ-UHFFFAOYSA-N,ITKMZZMLDHMSPZ,Cc1ccc(Nc2nc3c(s2)CCC3)c(C)c1,geom_drugs,True,batch3,-6.060295104980469,0.3135183155536651,1.968537211418152,3.4880893230438232,2.5825343132019043,0.8122150301933289,1.0,0.9970521926879884,0.7647058963775635,1.0,2.024877548217773,0.0,0.0,2.866605281829834,0.6708989143371582,0.0,0.646112322807312,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1809529066085815,-6.060295104980469
ITLUYCSHGCBQTH-UHFFFAOYSA-N,ITLUYCSHGCBQTH,Cc1cc(NC(=O)c2c(Cl)cccc2Cl)no1,geom_drugs,True,batch3,-2.8324315547943115,0.3237876892089844,3.537321090698242,3.039309024810791,1.723159909248352,0.7613476514816284,0.8865653276443481,0.7076653242111206,0.6470588445663452,1.0,1.80803656578064,0.0,0.0,3.6756033897399902,0.7164428234100342,0.0,0.491509199142456,0.0,0.0,3.0,12.0,3.0,2.0,0.0,0.1359709948301315,-2.8324315547943115
ITQPFPYKSRDMMS-UHFFFAOYSA-N,ITQPFPYKSRDMMS,CCc1ccccc1NC(=O)c1cnccn1,geom_drugs,True,batch3,-5.664889812469482,0.3642934560775757,0.9991031885147096,2.585794448852539,2.987746238708496,0.7586809992790222,1.0,1.0,0.9411764740943908,0.0,2.2002146244049072,0.0,0.0,3.505430221557617,0.3206664621829986,0.0,0.5933647751808167,0.0,0.0,9.0,22.0,4.0,1.0,0.0,0.2599984109401703,-5.664889812469482
ITTHKCMNUKQCDP-UHFFFAOYSA-N,ITTHKCMNUKQCDP,C=CCN1C(=O)CN=C1Nc1ccc(F)cc1,geom_drugs,True,batch3,-4.519546508789063,0.3755835592746734,2.54171085357666,1.5287070274353027,1.9159029722213743,0.7409605979919434,0.9071508049964904,0.6707769632339478,0.6470588445663452,0.0,2.234125852584839,0.0,0.0448632128536701,3.537883996963501,0.6797964572906494,0.0461621209979057,0.146095260977745,1.0,0.5453628897666931,7.0,12.0,3.0,0.0,0.0,0.1349867135286331,-4.519546508789063
ITYHHDMRFWDMBV-UHFFFAOYSA-N,ITYHHDMRFWDMBV,O=S(=O)(c1ccccc1)C1C2CCCC1C2Cl,geom_drugs,True,batch3,-6.003264427185059,0.3126242756843567,0.8131906986236572,2.266472101211548,3.1845147609710693,0.8285878300666809,1.0,1.0,0.9411764740943908,0.0,2.1994307041168213,0.0,0.0,1.500497817993164,0.5410729646682739,0.0,1.0,0.0,0.0,6.0,26.0,2.0,0.0,0.0,0.1542524248361587,-6.003264427185059
IUBLTNXCXMYGQK-LUAWRHEFSA-N,IUBLTNXCXMYGQK,C/C(=C/C(=O)Nc1cccc(F)c1)N1CCCC1,geom_drugs,True,batch3,-5.842382431030273,0.2963739335536957,4.916348934173584,3.6694915294647217,-0.6981216669082642,0.8341218829154968,0.9888547658920288,0.927359104156494,0.5,1.0,1.818992495536804,0.0,0.0,4.8875250816345215,0.4455052316188812,0.0,1.0,1.0,0.2778410315513611,9.0,21.0,1.0,1.0,0.0,0.146228477358818,-5.842382431030273
IUHIEDNDUXHRCG-UHFFFAOYSA-N,IUHIEDNDUXHRCG,Clc1ccc(N=C2SCC3CCCCN23)cc1,geom_drugs,True,batch3,-5.522060871124268,0.3529312014579773,2.5201103687286377,3.1723217964172363,1.6937029361724854,0.8286451697349548,1.0,0.8073705434799194,0.7058823704719543,0.0,2.4963362216949463,0.0,0.0896520167589187,3.449570655822754,0.4787819385528564,0.0910589471459388,1.0,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.1618327498435974,-5.522060871124268
IUIHYYSAVUBPQO-UHFFFAOYSA-N,IUIHYYSAVUBPQO,CC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1,geom_drugs,True,batch3,-6.290156841278076,0.3210151493549347,1.4462885856628418,2.7759108543396,2.825783014297486,0.8158566355705261,1.0,1.0,0.9473684430122375,0.0,2.1104304790496826,0.0,0.0,3.846680641174317,0.4459533989429474,0.0,1.0,0.0,0.0,8.0,23.0,4.0,3.0,0.0,0.5451554656028748,-6.290156841278076
IUJMXPCIMICTJN-UHFFFAOYSA-N,IUJMXPCIMICTJN,CC(=O)NNC1=Nc2ccccc2N(C)C(C)C1,geom_drugs,True,batch3,-5.712428092956543,0.213084265589714,4.527707576751709,5.009681224822998,1.1093168258666992,0.8448458909988403,0.7212225794792175,0.5722878575325012,0.4444444477558136,2.0,1.871570348739624,0.0,0.0,7.727945804595947,0.3410889804363251,0.0,0.4511038661003113,0.0,0.0,1.0,10.0,2.0,1.0,0.0,0.176359549164772,-5.712428092956543
IUOVROCELBMJTJ-UHFFFAOYSA-N,IUOVROCELBMJTJ,Cn1ncc(Cl)c1C(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch3,-5.328227996826172,0.3114029169082641,3.46793794631958,2.284027338027954,0.9767413139343262,0.7657061219215393,0.85101318359375,0.7076653242111206,0.5882353186607361,1.0,1.9927884340286253,0.0,0.0,3.08516812324524,0.7868469953536987,0.0,0.5582749247550964,0.0,0.0,5.0,12.0,2.0,1.0,0.0,0.2265337109565735,-5.328227996826172
IUTROBYDNUECPG-UHFFFAOYSA-N,IUTROBYDNUECPG,O=C(Nc1ccc(-n2cccc2)cc1)C1CC1,geom_drugs,True,batch3,-5.225694179534912,0.3458117544651031,0.5921875238418579,2.1032044887542725,3.3906211853027344,0.7692616581916809,1.0,0.94516521692276,0.7647058963775635,1.0,2.044288873672486,0.0,0.0,4.375889778137207,0.2255453765392303,0.0,0.4492514431476593,0.0,0.0,1.0,18.0,3.0,2.0,0.0,0.1354076415300369,-5.225694179534912
IVACADLKIKAHNF-UHFFFAOYSA-N,IVACADLKIKAHNF,Cc1cc(NC(=O)c2ccc(F)cc2)n(C)n1,geom_drugs,True,batch3,-4.2989888191223145,0.3680527806282043,2.6184322834014893,4.102123260498047,2.411051034927368,0.7416487336158752,1.0,0.7716982960700989,0.7058823704719543,1.0,2.06844425201416,0.0,0.0,3.751117467880249,0.330342561006546,0.0,0.1142849773168563,0.0,0.0,7.0,15.0,4.0,1.0,0.0,0.2305699288845062,-4.2989888191223145
IVGRGRFVGJGPCX-UHFFFAOYSA-N,IVGRGRFVGJGPCX,O=C(Nc1ccc(Cl)cc1F)c1ccccc1Br,geom_drugs,True,batch3,-6.057064533233643,0.3238567113876343,0.5797557234764099,1.3234584331512451,3.077449321746826,0.8117275834083557,1.0,1.0,0.9444444179534912,0.0,2.3609094619750977,0.0,0.0,1.5509757995605469,0.4600184857845306,0.0,0.7354457974433899,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.2148131132125854,-6.057064533233643
IVHYKVOJOGRKBX-UHFFFAOYSA-N,IVHYKVOJOGRKBX,O=C1C2CC=CCC2C(=O)N1Nc1ccccc1,geom_drugs,True,batch3,-7.19397497177124,0.3396717309951782,0.3516058623790741,1.868711948394776,3.3209445476531982,0.7899928092956543,1.0,1.0,1.0,0.0,2.312777042388916,0.0,0.0,1.4508568048477173,0.5687958598136902,0.0,1.0,0.0,0.0,7.0,25.0,4.0,0.0,0.0,0.2098998427391052,-7.19397497177124
IVOGNGTWIAHILF-UHFFFAOYSA-N,IVOGNGTWIAHILF,CCN1C(=O)c2cccc3c(N)ccc(c23)C1=O,geom_drugs,True,batch3,-4.359839916229248,0.1201026737689971,5.99444580078125,4.799116134643555,-1.0235613584518433,0.7619498372077942,0.0737617462873458,0.0737617462873458,0.0555555559694767,1.0,1.813825607299805,0.0,0.0,5.021997451782227,0.7283729910850525,0.0,1.0,0.0,0.0,5.0,1.0,0.0,0.0,0.0,0.1691739708185196,-4.359839916229248
IVSJEDNCUDARPJ-UHFFFAOYSA-N,IVSJEDNCUDARPJ,CCn1ccc(C(=O)Nc2ccccc2Cl)n1,geom_drugs,True,batch3,-5.9957122802734375,0.3495574593544006,0.8926039934158325,2.3830177783966064,2.9796273708343506,0.7771756052970886,1.0,0.9548940062522888,0.8823529481887817,0.0,2.3970301151275635,0.0,0.0,3.146773338317871,0.0,0.0,0.3578773438930511,0.0,0.0,1.0,16.0,4.0,1.0,0.0,0.1379968374967575,-5.9957122802734375
IVUAAOBNUNMJQC-UHFFFAOYSA-N,IVUAAOBNUNMJQC,O=C1CN=C(c2ccccc2)c2ccccc2N1,geom_drugs,True,batch3,-5.094437599182129,0.3215681612491607,3.686210155487061,3.0319807529449463,1.763058304786682,0.7749390602111816,0.8810122013092041,0.8195165395736694,0.5555555820465088,0.0,2.2927615642547607,0.0,0.0,5.745050430297852,0.3484165370464325,0.0,0.2982806265354156,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.1160680726170539,-5.094437599182129
IVUXDMQTCNWTDP-UHFFFAOYSA-N,IVUXDMQTCNWTDP,O=C(C(=O)c1ccc(O)cc1)c1ccccc1,geom_drugs,True,batch3,-6.092626571655273,0.3883079290390014,0.2909457683563232,1.725658297538757,3.4032692909240723,0.7288315296173096,1.0,1.0,0.9411764740943908,0.0,2.147261381149292,0.0,0.0,4.906937122344971,0.7000957727432251,0.0,0.6368310451507568,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1519645303487777,-6.092626571655273
IWCDJJOTDGAXEF-UHFFFAOYSA-N,IWCDJJOTDGAXEF,O=C1NC(=O)C2C3c4ccccc4C(c4ccccc43)C12,geom_drugs,True,batch3,-4.891265869140625,0.2924576699733734,4.219326019287109,3.1527884006500244,1.2271807193756104,0.8640860319137573,1.0,1.0,0.5714285969734192,0.0,2.1664836406707764,0.0,0.0,5.5671210289001465,0.4404656887054443,0.0,0.2467812746763229,0.0,0.0,9.0,19.0,0.0,0.0,0.0,0.1739431917667389,-4.891265869140625
IWIHIMYAYODMPA-UHFFFAOYSA-N,IWIHIMYAYODMPA,O=c1[nH]c(=S)[nH]c2sc3c(c12)CCCCCC3,geom_drugs,True,batch3,-6.159307956695557,0.3294768929481506,1.2897050380706787,2.831451177597046,2.572675943374634,0.803784966468811,1.0,1.0,1.0,0.0,2.208991050720215,0.0,0.0,3.104079484939575,0.0,0.0,0.6255037188529968,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.6870189309120178,-6.159307956695557
IWIOMGBNNCSSIO-UHFFFAOYSA-O,IWIOMGBNNCSSIO,COc1ccc(OC)c2c1CCC1[NH2+]CCOC21,geom_drugs,True,batch3,-3.998754739761353,0.3175922036170959,3.931871652603149,3.2307112216949463,1.892919421195984,0.8495770692825317,0.9928765296936036,0.8235852122306824,0.5555555820465088,0.0,2.267211675643921,0.0,0.0428176112473011,0.976774513721466,0.8471027612686157,0.147323727607727,1.0,0.0,0.0,8.0,16.0,2.0,4.0,0.0,0.2433871924877166,-3.998754739761353
IWJCNJMQZPEXHF-UHFFFAOYSA-N,IWJCNJMQZPEXHF,O=C1NC2(CCCCC2)C(=O)N1c1ccccc1,geom_drugs,True,batch3,-7.915194511413574,0.3246157765388489,0.4654410481452942,1.415710687637329,3.253187894821167,0.8073118329048157,1.0,1.0,1.0,1.0,2.068888902664185,0.0,0.0170195624232292,1.2487393617630005,0.7220352292060852,0.0440893359482288,1.0,1.0,0.9106494188308716,6.0,24.0,4.0,1.0,0.0,0.241767480969429,-7.915194511413574
IWKWQXPTQBBXAN-UHFFFAOYSA-N,IWKWQXPTQBBXAN,O=C(Nc1ncccc1Cl)c1ccccc1F,geom_drugs,True,batch3,-6.004605770111084,0.3936258852481842,0.693589985370636,2.3101646900177,3.147681713104248,0.7220644950866699,1.0,1.0,0.9411764740943908,0.0,2.4108099937438965,0.0,0.0,3.1497838497161865,0.0,0.0,0.3219915926456451,0.0,0.0,1.0,17.0,3.0,1.0,0.0,0.1264441311359405,-6.004605770111084
IWNFOEHYOKZPJV-UHFFFAOYSA-N,IWNFOEHYOKZPJV,CCCN=C(C)C1=C(O)c2ccccc2C1=O,geom_drugs,True,batch3,-3.338093042373657,0.2781251966953277,4.904824733734131,4.533581256866455,0.4229394495487213,0.7801290154457092,0.7635008692741394,0.676061749458313,0.4117647111415863,1.0,1.9212086200714111,0.0,0.0,5.042981147766113,0.4956115782260895,0.0,0.8761888742446899,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1279966086149215,-3.338093042373657
IWUSRMHYZOLAHT-UHFFFAOYSA-N,IWUSRMHYZOLAHT,O=C(Nc1ccon1)Nc1ccc(F)cc1F,geom_drugs,True,batch3,-6.096434116363525,0.4421088397502899,1.4650758504867554,1.7932995557785034,3.412836790084839,0.6706809997558594,1.0,0.795209527015686,0.7647058963775635,0.0,2.168100595474243,0.0,0.0291650649160146,1.9365057945251465,0.5408719182014465,0.0434702150523662,0.7318920493125916,0.0,0.0,4.0,14.0,3.0,1.0,0.0715999975800514,0.4160390496253967,-6.096434116363525
IWVRVEIKCBFZNF-UHFFFAOYSA-O,IWVRVEIKCBFZNF,Cc1ccc2c(c1)c1c3n2CC[NH2+]C3CCC1,geom_drugs,True,batch3,-5.863259792327881,0.3066915273666382,3.788684844970703,2.884762525558472,1.5903280973434448,0.7983942627906799,0.8810122013092041,0.8195165395736694,0.5882353186607361,0.0,2.231663465499878,0.0,0.0067528942599892,6.742865085601807,0.542787492275238,0.1557021290063858,0.2142795920372009,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.2013654559850692,-5.863259792327881
IWVZCHCCOJIGPV-UHFFFAOYSA-N,IWVZCHCCOJIGPV,Cc1cccc(NC(=S)NC2CCCC2)c1C,geom_drugs,True,batch3,-6.030966281890869,0.2798835635185241,2.598707675933838,2.61170506477356,2.562922477722168,0.8693619966506958,1.0,0.8973469734191895,0.7058823704719543,1.0,1.8962652683258057,0.0,0.0,3.0307188034057617,0.4979544579982757,0.0,0.7319631576538086,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1257069855928421,-6.030966281890869
IXDHBHJDOBHBIN-UHFFFAOYSA-N,IXDHBHJDOBHBIN,Cc1ccc(C2CC(=O)Oc3cc(O)ccc32)cc1,geom_drugs,True,batch3,-4.163197994232178,0.2745018601417541,4.181699275970459,4.867620468139648,1.9614683389663696,0.8312831521034241,0.8316287398338318,0.6938678622245789,0.5263158082962036,0.0,2.3095831871032715,0.0,0.0126040298491716,5.439184188842773,0.3179781436920166,0.0441460236907005,0.6862764358520508,0.0,0.0,1.0,12.0,2.0,2.0,0.0,0.1320255696773529,-4.163197994232178
IXHIQLUASOVALJ-UHFFFAOYSA-O,IXHIQLUASOVALJ,Fc1c(F)c(F)c(N2CC[NH2+]CC2)c(F)c1F,geom_drugs,True,batch0|batch3,-7.628524780273437,0.4528901875019073,0.2386649698019027,1.544105887413025,3.237133264541626,0.6916989088058472,1.0,1.0,1.0,0.0,2.4232044219970703,0.0,0.0821737200021743,4.750696182250977,0.3723928332328796,0.1499047875404358,1.0,0.0,0.0,1.0,22.0,2.0,1.0,0.0,0.2079697847366333,-7.628524780273437
IXPWQMXVCBNFBA-UHFFFAOYSA-N,IXPWQMXVCBNFBA,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccco1,geom_drugs,True,batch3,-4.986258029937744,0.3505476117134094,2.8987929821014404,3.990792751312256,1.9533262252807613,0.7743082642555237,0.9928296208381652,0.7935730814933777,0.6315789222717285,0.0,2.4779272079467773,0.0,0.0011730147525668,6.230706214904785,0.3451309204101562,0.0116565963253378,0.7709923386573792,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1170021295547485,-4.986258029937744
IXRKDGGGFFCRIR-UHFFFAOYSA-N,IXRKDGGGFFCRIR,COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3,geom_drugs,True,batch3,-6.134749889373779,0.2980892956256866,3.665555715560913,2.920123338699341,2.153772592544556,0.8358709812164307,1.0,0.8932783007621765,0.6315789222717285,1.0,1.7613574266433716,0.0,0.0,4.430328369140625,0.6174773573875427,0.0,0.5158655047416687,0.0,0.0,2.0,15.0,2.0,3.0,0.0,0.2961468398571014,-6.134749889373779
IYDLXJKXXFJVDU-UHFFFAOYSA-N,IYDLXJKXXFJVDU,O=C(Nc1ccc(Cl)c(Cl)c1)c1cccnc1,geom_drugs,True,batch3,-5.46612024307251,0.2891665697097778,4.427056312561035,3.2625560760498047,0.1015280559659004,0.7641290426254272,0.7570149898529053,0.6955193281173706,0.529411792755127,1.0,1.993235349655152,0.0,0.0,4.457630634307861,0.801563560962677,0.0,0.408706396818161,0.0,0.0,5.0,11.0,1.0,1.0,0.0,0.2019021064043045,-5.46612024307251
IYFQTKRPLULTFL-UHFFFAOYSA-N,IYFQTKRPLULTFL,CC(C)=NN1C(=O)c2ccccc2NC1(C)C,geom_drugs,True,batch3,-7.499255180358887,0.3195181787014007,1.3100385665893557,2.849382162094116,2.909459590911865,0.8037276268005371,1.0,1.0,1.0,1.0,2.0068655014038086,0.0,0.0,3.579836130142212,0.0,0.0,0.181318998336792,0.0,0.0,5.0,25.0,4.0,1.0,0.0,0.2065309882164001,-7.499255180358887
IYRBMNSXGNPBSQ-UHFFFAOYSA-N,IYRBMNSXGNPBSQ,O=C1CC(c2cccc(Cl)c2)c2cc3c(cc2N1)CCC3,geom_drugs,True,batch3,-6.266805648803711,0.2638725042343139,3.5664336681365967,4.401486396789551,1.6946276426315308,0.9465233087539672,1.0,1.0,0.6666666865348816,0.0,2.15457534790039,0.0,0.0,5.039007663726807,0.4212299287319183,0.0,0.8314929008483887,0.0,0.0,8.0,22.0,1.0,1.0,0.0,0.1457069665193557,-6.266805648803711
IYTUYBVSSGIUQN-UHFFFAOYSA-N,IYTUYBVSSGIUQN,COCC(=O)Nc1cc(Cl)ccc1C(F)(F)F,geom_drugs,True,batch3,-3.5155348777771,0.3201245367527008,4.219836711883545,4.53586483001709,1.1697440147399902,0.7297490835189819,0.7237260937690735,0.5244695544242859,0.4705882370471954,0.0,2.390042304992676,0.0,0.0035831187851727,5.121089935302734,0.5888543128967285,0.0090149147436022,0.6860753893852234,0.0,0.0,3.0,11.0,3.0,2.0,0.0,0.1861991137266159,-3.5155348777771
IYZNENPJSTYSAY-UHFFFAOYSA-N,IYZNENPJSTYSAY,CN1CCCN(C2C3CC4CC(C3)CC2C4)CC1,geom_drugs,True,batch3,-7.065190315246582,0.2994615137577057,2.092705488204956,1.6490447521209717,2.402867794036865,0.9332759976387024,1.0,1.0,0.7777777910232544,0.0,2.4477875232696533,0.0,0.0722567364573478,2.85259222984314,0.3365533053874969,0.0744701698422432,0.2033837288618087,0.0,0.0,12.0,34.0,1.0,1.0,0.0,0.1047041788697242,-7.065190315246582
IZEFIJGAHTWUKW-UHFFFAOYSA-O,IZEFIJGAHTWUKW,C[n+]1ccc(C(=O)Nc2ccccc2Cl)cc1,geom_drugs,True,batch3,-6.294734001159668,0.3499848246574402,0.8875501751899719,1.2390468120574951,3.0920934677124023,0.7766308188438416,1.0,1.0,0.9411764740943908,0.0,2.259974241256714,0.0,0.0,1.4592221975326538,0.5818084478378296,0.0,0.7087247967720032,0.0,0.0,2.0,19.0,3.0,1.0,0.0,0.137430727481842,-6.294734001159668
IZHDQRZCNDMXAH-UHFFFAOYSA-N,IZHDQRZCNDMXAH,CC1(c2ccc3ccccc3c2)NC(=O)NC1=O,geom_drugs,True,batch3,-6.930225849151611,0.3500236570835113,3.3313183784484863,4.315402030944824,1.810675382614136,0.7645304799079895,1.0,0.9929835200309752,0.6666666865348816,1.0,1.803765892982483,0.0,0.0009613778674975,6.719384670257568,0.2546640634536743,0.0425328463315963,0.1444685310125351,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1969636082649231,-6.930225849151611
IZROBENPNYBZAC-UHFFFAOYSA-N,IZROBENPNYBZAC,O=C(Nc1cnccn1)c1ccc(F)cc1Cl,geom_drugs,True,batch3,-5.814889430999756,0.4021210372447967,0.1781574040651321,1.6904882192611694,3.420379638671875,0.7109677195549011,1.0,1.0,1.0,0.0,2.280907392501831,0.0,0.0,1.5904206037521362,0.428977221250534,0.0,1.0,0.0,0.0,2.0,17.0,4.0,1.0,0.0,0.1368352621793747,-5.814889430999756
JAKUVHIHTFIPLL-UHFFFAOYSA-O,JAKUVHIHTFIPLL,C[NH+]1CCCC(OC(=O)c2ccc(Cl)cc2)C1,geom_drugs,True,batch3,-6.034821033477783,0.3293378949165344,0.3157331049442291,1.6168501377105713,3.3591525554656982,0.8317992687225342,1.0,1.0,0.8823529481887817,0.0,2.3547112941741943,0.0,0.041639432311058,3.4547224044799805,0.0,0.084640733897686,0.5611572861671448,0.0,0.0,3.0,23.0,3.0,2.0,0.0,0.1342125833034515,-6.034821033477783
JAPBALWUJAIERZ-UHFFFAOYSA-N,JAPBALWUJAIERZ,CCCc1c(CC)c(=N)c2ccccc2n1C,geom_drugs,True,batch3,-4.662798881530762,0.2034620493650436,4.8700852394104,5.681981086730957,1.774726390838623,0.8447024822235107,0.6337834596633911,0.5722878575325012,0.4117647111415863,1.0,1.7699589729309082,0.0,0.0047892946749925,6.502488613128662,0.0,0.146370068192482,0.6615360379219055,0.0,0.0,2.0,11.0,1.0,1.0,0.0,0.1951406300067901,-4.662798881530762
JAQMTOUTIIMMFO-UHFFFAOYSA-N,JAQMTOUTIIMMFO,CC1C2Cn3c(nc4ccccc43)C1N(C(C)C)O2,geom_drugs,True,batch3,-6.129105091094971,0.327918529510498,3.1943840980529785,3.586859226226806,1.540930986404419,0.8728028535842896,1.0,0.9192217588424684,0.6842105388641357,0.0,2.349655866622925,0.0,0.0881213024258613,3.7349870204925537,0.0712198913097381,0.1893153637647628,0.5448893308639526,0.0,0.0,6.0,17.0,3.0,0.0,0.0,0.1194936111569404,-6.129105091094971
JAQUASYNZVUNQP-PVAVHDDUSA-N,JAQUASYNZVUNQP,CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13,geom_drugs,True,batch3,-5.455901145935059,0.2341170161962509,4.17291784286499,4.682861328125,1.4386165142059326,0.9152114987373352,0.8276069760322571,0.7457547783851624,0.4736842215061188,0.0,2.144524097442627,0.0,0.0116230593994259,6.250037670135498,0.5004063844680786,0.1189464256167411,0.1967353671789169,0.0,0.0,6.0,14.0,1.0,2.0,0.0,0.161578744649887,-5.455901145935059
JAQUASYNZVUNQP-PVAVHDDUSA-O,Dextrorphan (protonated),C[NH+]1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13,labeled,True,batch0|batch3,-5.455901145935059,0.230775699019432,4.17291784286499,4.682861328125,1.4386165142059326,0.9267670512199402,0.8276069760322571,0.7457547783851624,0.4736842215061188,0.0,2.144524097442627,0.0,0.0116230593994259,6.250037670135498,0.5004063844680786,0.1189464256167411,0.1967353671789169,0.0,0.0,6.0,14.0,1.0,2.0,0.0,0.161578744649887,-5.455901145935059
JARCDROXSKEJGZ-UHFFFAOYSA-N,JARCDROXSKEJGZ,CC1(C)Cc2ccccc2C2CC(O)C(=O)N21,geom_drugs,True,batch3,-5.181120872497559,0.3168670237064361,4.066608428955078,4.560246467590332,1.5186982154846191,0.7893906831741333,0.9069556593894958,0.8454599976539612,0.5882353186607361,0.0,2.22448992729187,0.0,0.0,6.061412334442139,0.3805931210517883,0.0,0.5161026120185852,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1599747389554977,-5.181120872497559
JAUDIHDLPBJLBV-UHFFFAOYSA-N,JAUDIHDLPBJLBV,CCN1CCC(O)(C#Cc2ccccc2)CC1,geom_drugs,True,batch3,-6.6378607749938965,0.3043385148048401,2.4350292682647705,3.4327392578125,1.977575659751892,0.8344085812568665,1.0,1.0,0.7647058963775635,1.0,2.09424352645874,0.0,0.0118991779163479,6.272973537445068,0.3314723074436188,0.1261234581470489,0.2273008972406387,0.0,0.0,4.0,20.0,1.0,2.0,0.0,0.1291858404874801,-6.6378607749938965
JBAVJDRYNBQMAN-UHFFFAOYSA-N,JBAVJDRYNBQMAN,CC1(C)CN=C(Nc2nc3ccccc3s2)S1,geom_drugs,True,batch3,-5.722545623779297,0.3291675448417663,2.420194864273072,3.7756717205047607,2.224172353744507,0.8042150735855103,1.0,0.8973469734191895,0.8235294222831726,0.0,2.412668466567993,0.0,0.0,4.260709762573242,0.0,0.0,0.2804746329784393,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.1814572662115097,-5.722545623779297
JBVIFDIYLLRZDA-UHFFFAOYSA-N,JBVIFDIYLLRZDA,COc1cc(NC(=O)C(F)(F)F)cc(OC)c1,geom_drugs,True,batch3,-5.364508152008057,0.3363204896450043,3.196571111679077,2.537869930267334,2.044076919555664,0.7111111283302307,0.7160560488700867,0.5727081894874573,0.5882353186607361,0.0,2.294128179550171,0.0,0.0117623023688793,2.396772861480713,0.0,0.0276421103626489,0.4989091157913208,0.0,0.0,2.0,10.0,2.0,2.0,0.0,0.158297911286354,-5.364508152008057
JCAGFOMFEBEORI-UHFFFAOYSA-N,JCAGFOMFEBEORI,CC1CCN(c2nncc3ccccc23)CC1,geom_drugs,True,batch3,-5.963503837585449,0.387175977230072,2.623675346374512,2.0003862380981445,1.967281937599182,0.7942365407943726,1.0,1.0,0.7647058963775635,1.0,1.6987123489379885,0.0,0.1348784416913986,4.311588287353516,0.3337182700634002,0.183695763349533,0.1968548744916916,0.0,0.0,5.0,22.0,3.0,1.0,0.0,0.1021979823708534,-5.963503837585449
JCOFODPHNTXYLA-UHFFFAOYSA-O,JCOFODPHNTXYLA,C=C1[NH+]2CCC(CC2)C1(O)c1ccc(C)c(C)c1,geom_drugs,True,batch3,-7.255012035369873,0.2719886004924774,2.993961811065674,3.850511074066162,1.9211467504501345,0.8871971368789673,1.0,1.0,0.7222222089767456,1.0,2.019544839859009,0.0,0.0,5.454123497009277,0.0,0.0,0.4102857410907745,0.0,0.0,7.0,24.0,1.0,0.0,0.0,0.1532862037420272,-7.255012035369873
JCTYWRARKVGOBK-UHFFFAOYSA-N,JCTYWRARKVGOBK,CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3,geom_drugs,True,batch3,-4.628347396850586,0.2615175545215606,4.846205234527588,4.943195819854736,0.9514793753623962,0.909304678440094,0.8932783007621765,0.8932783007621765,0.4761904776096344,0.0,2.1077427864074707,0.0,0.0318553857505321,5.632977485656738,0.5173383355140686,0.1399172991514206,1.0,0.0,0.0,3.0,16.0,0.0,2.0,0.0,0.2772085666656494,-4.628347396850586
JDCUIAOIIBYHRD-UHFFFAOYSA-N,JDCUIAOIIBYHRD,CC(C)(C)c1cn(-c2ccc(F)cc2)c(=S)[nH]1,geom_drugs,True,batch3,-4.998454570770264,0.2811156511306762,4.037563323974609,4.5253987312316895,1.688734769821167,0.8127885460853577,0.8319777846336365,0.7704821825027466,0.5882353186607361,0.0,2.4087209701538086,0.0,0.0,5.550826072692871,0.2739479541778564,0.0,0.6217150092124939,0.0,0.0,0.0,14.0,1.0,0.0,0.0,0.1174418404698371,-4.998454570770264
JDICKGGUWTVDRH-UHFFFAOYSA-N,JDICKGGUWTVDRH,Cc1noc(NC(=O)c2ccc(Cl)cc2)c1Cl,geom_drugs,True,batch3,-5.233874797821045,0.344342976808548,3.03330397605896,4.222504138946533,2.589132308959961,0.7612329721450806,0.9684175252914428,0.7076653242111206,0.7058823704719543,1.0,2.0342228412628174,0.0,0.0,4.062739372253418,0.2778510153293609,0.0,0.2806876897811889,0.0,0.0,3.0,12.0,4.0,1.0,0.0,0.1404026299715042,-5.233874797821045
JDKUGFSKOBHFMC-UHFFFAOYSA-N,JDKUGFSKOBHFMC,FC(F)(F)c1cnc2c(c1)Nc1ccccc1S2,geom_drugs,True,batch3,-6.051823139190674,0.387941300868988,1.7823524475097656,3.0121660232543945,2.8890700340271,0.7297490835189819,1.0,0.9670400023460388,0.7777777910232544,0.0,2.2495718002319336,0.0,0.000801496207714,6.02021074295044,0.2400280237197876,0.0117079615592956,0.5660724639892578,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1205649152398109,-6.051823139190674
JDMVCHAAXMUCIP-VGOFMYFVSA-N,JDMVCHAAXMUCIP,O=C(N/N=C/c1ccoc1)c1ccccc1F,geom_drugs,True,batch3,-5.671042442321777,0.4077690243721008,0.8872771859169006,1.395942211151123,3.4151611328125,0.7033118009567261,1.0,0.918005645275116,0.8235294222831726,0.0,2.285144090652466,0.0,0.0,1.571536421775818,0.4665857851505279,0.0,0.7558961510658264,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1975624561309814,-5.671042442321777
JDNNDOFIUBJGIQ-UHFFFAOYSA-N,JDNNDOFIUBJGIQ,Cc1ccc(C)c(NC(=O)c2cnccn2)c1,geom_drugs,True,batch3,-5.689002513885498,0.3648483157157898,0.6198087930679321,2.0563526153564453,3.395677328109741,0.7579928040504456,1.0,1.0,0.8823529481887817,0.0,2.309290647506714,0.0,0.0,2.551712274551392,0.0,0.0,0.7258085608482361,0.0,0.0,6.0,22.0,3.0,1.0,0.0,0.1722358614206314,-5.689002513885498
JDXRJWWAPIGALZ-UHFFFAOYSA-N,JDXRJWWAPIGALZ,Cc1cc(C)c(C#N)c(Nc2ccccc2Cl)n1,geom_drugs,True,batch3,-6.468552112579346,0.3163516521453857,1.1823033094406128,1.214426875114441,2.6625070571899414,0.8228243589401245,1.0,1.0,0.9444444179534912,0.0,2.1263177394866943,0.0,0.0,3.216727495193481,0.0,0.0,0.2898144423961639,0.0,0.0,7.0,20.0,3.0,1.0,0.0,0.7746866941452026,-6.468552112579346
JECYSDNNXSKYNP-UHFFFAOYSA-N,JECYSDNNXSKYNP,NNC(=O)c1ccc(-c2ccccc2F)cc1,geom_drugs,True,batch3,-7.367793560028076,0.3841550648212433,1.888649106025696,1.691983699798584,2.4280154705047607,0.7340501546859741,1.0,1.0,0.7647058963775635,0.0,2.100308895111084,0.0,0.0,4.865638732910156,0.6119539737701416,0.0,0.2542325258255005,0.0,0.0,3.0,19.0,0.0,0.0,0.0,0.2053765207529068,-7.367793560028076
JEFHYENZWTYYGT-UHFFFAOYSA-O,JEFHYENZWTYYGT,CN=C([NH2+]C1CCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch3,-5.228945255279541,0.3006590008735657,3.4488258361816406,3.566920042037964,1.1381168365478516,0.8704802989959717,1.0,1.0,0.6470588445663452,1.0,1.8671482801437376,0.0,0.0473487228155136,4.562565326690674,0.0,0.1506309956312179,0.8339126706123352,0.0,0.0,7.0,23.0,1.0,0.0,0.0,0.1089503318071365,-5.228945255279541
JELKXMQISFGPPJ-OAHLLOKOSA-N,JELKXMQISFGPPJ,Cc1ccc2c(c1)C(C)(C)[C@]1(C)NC(=O)CCN21,geom_drugs,True,batch3,-5.136539459228516,0.2654994130134582,4.28574275970459,3.6075973510742174,1.812437891960144,0.8586093187332153,0.8810122013092041,0.8195165395736694,0.5555555820465088,0.0,2.255099296569824,0.0,0.0,6.541728019714356,0.3412531018257141,0.0,0.1651267260313034,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1774617284536361,-5.136539459228516
JENIXYWBDVSBMO-UHFFFAOYSA-O,JENIXYWBDVSBMO,OC1(c2ccccc2)CC[NH2+]C2CCCCC21,geom_drugs,True,batch3,-6.373143196105957,0.3084204196929931,3.618640184402466,2.671069622039795,1.2930729389190674,0.8443011045455933,0.9791991710662842,0.8973469734191895,0.5882353186607361,1.0,1.7942373752593994,0.0,0.045618936419487,5.337646484375,0.746381402015686,0.14298015832901,1.0,0.0,0.0,8.0,18.0,1.0,2.0,0.0,0.2010537683963775,-6.373143196105957
JEXBWNOUCUFHHS-UHFFFAOYSA-O,JEXBWNOUCUFHHS,Brc1ccc2c(c1)C(C1=NCC[NH2+]1)c1ccccc1CS2,geom_drugs,True,batch3,-4.62569522857666,0.2040405124425888,4.688196182250977,5.272461414337158,1.3643157482147217,0.9915125370025636,0.7230842709541321,0.7230842709541321,0.380952388048172,1.0,1.9608395099639893,0.0,0.0591922141611576,5.366262912750244,0.5158901214599609,0.1913230866193771,0.4082695841789245,0.0,0.0,3.0,12.0,0.0,0.0,0.0,0.1435788869857788,-4.62569522857666
JEXHKZHYTMXRJF-UHFFFAOYSA-N,JEXHKZHYTMXRJF,Nc1ncnc(Nc2ccccc2C(F)(F)F)n1,geom_drugs,True,batch3,-4.470015048980713,0.3758015930652618,3.232872486114502,2.4464099407196045,1.5060932636260986,0.7085018157958984,0.879766047000885,0.4944573938846588,0.6111111044883728,0.0,2.3799872398376465,0.0,0.0042188856750726,5.088677883148193,0.6271166205406189,0.0102917943149805,0.7787061929702759,1.0,0.4746805131435394,5.0,8.0,5.0,2.0,0.2786666750907898,0.1750319600105285,-4.470015048980713
JFDMPQPKSFNCMK-UHFFFAOYSA-N,JFDMPQPKSFNCMK,O=C(Nc1nccs1)NC(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch3,-5.216822624206543,0.414336085319519,1.804049015045166,3.392014980316162,2.55356240272522,0.6984659433364868,1.0,0.6987772583961487,0.8333333134651184,0.0,2.1459693908691406,0.0,0.006892024539411,1.8975588083267207,0.0,0.0210647340863943,0.2760745882987976,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.1832064688205719,-5.216822624206543
JFNOCHPMEYADCP-UHFFFAOYSA-N,JFNOCHPMEYADCP,CCc1ccccc1NC(=S)N1CCCCCC1,geom_drugs,True,batch3,-5.843595504760742,0.2677674889564514,2.9994516372680664,4.235429763793945,2.0726349353790283,0.9300644993782043,1.0,0.927359104156494,0.6111111044883728,0.0,2.170117855072021,0.0,0.0,3.706460237503052,0.0,0.0,0.7933083176612854,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.2322020828723907,-5.843595504760742
JFPBVSLZJMJFDL-UHFFFAOYSA-N,JFPBVSLZJMJFDL,O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc[nH]1,geom_drugs,True,batch3,-6.309585571289063,0.3538448214530945,0.8238051533699036,2.3435215950012207,3.128756761550904,0.7749963998794556,1.0,1.0,0.8823529481887817,1.0,1.9782534837722776,0.0,0.0279441513121128,1.773440957069397,0.4168700575828552,0.04647783562541,0.8512847423553467,1.0,0.254188984632492,3.0,19.0,3.0,2.0,0.0,0.1462361514568328,-6.309585571289063
JFWIAQNNAPXWLS-UHFFFAOYSA-N,JFWIAQNNAPXWLS,COC(=O)c1cc(=O)c2cccc(OC)c2[nH]1,geom_drugs,True,batch3,-4.401812076568604,0.335324764251709,4.440907955169678,3.4279630184173584,0.3252338171005249,0.7243584394454956,0.7634539604187012,0.6460495591163635,0.529411792755127,0.0,2.125271797180176,0.0,0.005840609781444,6.088289737701416,0.6823726296424866,0.0470113828778266,0.3026655614376068,0.0,0.0,2.0,12.0,2.0,3.0,0.0559333339333534,0.1628871262073516,-4.401812076568604
JFWUGIALVILKQF-UHFFFAOYSA-N,JFWUGIALVILKQF,Fc1ccc(CN2CCCCCCC2)c(F)c1,geom_drugs,True,batch3,-6.46602725982666,0.3681999146938324,1.294323444366455,2.7163338661193848,2.871828079223633,0.8206164836883545,1.0,1.0,0.8823529481887817,0.0,2.2491769790649414,0.0,0.111975222826004,2.613748073577881,0.6942426562309265,0.1220218911767005,1.0,0.0,0.0,5.0,28.0,1.0,1.0,0.0,0.1370439976453781,-6.46602725982666
JFXGOELTARHIOR-UHFFFAOYSA-N,JFXGOELTARHIOR,Cc1cc(N2CCCC2)nc2c(C)cccc12,geom_drugs,True,batch3,-4.966259956359863,0.3492198884487152,4.095297813415527,3.10386610031128,1.0980995893478394,0.8057347536087036,0.8987582325935364,0.7498234510421753,0.529411792755127,0.0,2.285271167755127,0.0,0.1032250598073005,3.264719247817993,0.6576460599899292,0.1033332049846649,0.9946373105049132,0.0,0.0,5.0,16.0,2.0,0.0,0.0,0.1252080649137497,-4.966259956359863
JGPJNPWONMQLKK-UHFFFAOYSA-N,JGPJNPWONMQLKK,Cc1cc(=O)n2c(c1C#N)SC1CCCCC12O,geom_drugs,True,batch3,-6.268391132354736,0.3229230344295501,0.6600611805915833,1.2472984790802002,3.2064337730407715,0.8130752444267273,1.0,1.0,0.9444444179534912,0.0,2.101900815963745,0.0,0.0,2.858341693878174,0.0,0.0,0.3773335218429565,1.0,0.2979731261730194,8.0,23.0,3.0,1.0,0.0752499997615814,0.4750625193119049,-6.268391132354736
JGUYKFAXAUSUIW-UHFFFAOYSA-N,JGUYKFAXAUSUIW,O=C(NNc1cc(Cl)ccc1Cl)c1cccs1,geom_drugs,True,batch3,-6.073101043701172,0.3388914167881012,0.733820378780365,2.366912364959717,2.8235340118408203,0.7910251021385193,1.0,1.0,0.9411764740943908,0.0,2.3215770721435547,0.0,0.0,2.584465503692627,0.0,0.0,0.740577757358551,0.0,0.0,5.0,16.0,3.0,0.0,0.0,0.159226506948471,-6.073101043701172
JGVPOYPATDMBCN-FNORWQNLSA-N,JGVPOYPATDMBCN,Cc1ccsc1/C=C1\C(=O)NC(=S)N(C)C1=O,geom_drugs,True,batch3,-6.119535446166992,0.3404802978038788,2.432217121124268,1.7529513835906982,2.1242663860321045,0.7760000228881836,1.0,0.8932783007621765,0.8235294222831726,1.0,1.841942310333252,0.0,0.0,3.4473659992218018,0.6585739850997925,0.0,0.3368157148361206,0.0,0.0,5.0,16.0,3.0,0.0,0.0,0.1141682267189025,-6.119535446166992
JGZXZSXVKFBXHM-UHFFFAOYSA-N,JGZXZSXVKFBXHM,COC(=O)C1(c2ccc(C)cc2)CCNCC1,geom_drugs,True,batch3,-6.07964563369751,0.3272830247879028,2.864540100097656,4.125967502593994,2.449183225631714,0.8271827697753906,1.0,1.0,0.7647058963775635,1.0,1.8799340724945068,0.0,0.0528026632964611,4.868459224700928,0.4954691529273987,0.1059005931019783,0.7243809103965759,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.128895565867424,-6.07964563369751
JHHHPNFVBMNTMI-UHFFFAOYSA-N,JHHHPNFVBMNTMI,Cn1ncc(Br)c1C(=O)Nc1c(F)c(F)cc(F)c1F,geom_drugs,True,batch3,-5.642104148864746,0.311132937669754,2.533520221710205,2.351762056350708,2.555195569992065,0.802207887172699,0.9620686769485474,0.818720817565918,0.699999988079071,1.0,2.0187346935272217,0.0,0.0,3.0439138412475586,0.5200088620185852,0.0,0.7031926512718201,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1453756541013717,-5.642104148864746
JHLURTREAGIFPK-UHFFFAOYSA-N,JHLURTREAGIFPK,CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCC2)C1,geom_drugs,True,batch3,-4.960375308990479,0.2643823027610779,3.6537795066833496,4.526401519775391,2.067680835723877,0.9441720247268676,1.0,1.0,0.6111111044883728,0.0,2.285232782363892,0.0,0.0,4.039307117462158,0.0,0.0,0.7652843594551086,0.0,0.0,5.0,21.0,1.0,2.0,0.0,0.172627106308937,-4.960375308990479
JHZJVEYUYCRPGZ-UHFFFAOYSA-N,JHZJVEYUYCRPGZ,S=C(c1c[nH]c2ccc(Br)cc12)N1CCOCC1,geom_drugs,True,batch3,-5.421936511993408,0.2624908089637756,4.503106117248535,4.1123881340026855,0.4388357400894165,0.8572616577148438,0.9061599373817444,0.8446642756462097,0.6111111044883728,1.0,1.7422034740447998,0.0,0.0,5.262536525726318,0.0,0.0,0.4933396875858307,0.0,0.0,4.0,13.0,1.0,2.0,0.0,0.1480183899402618,-5.421936511993408
JIHFZNKNXNIZDG-UHFFFAOYSA-N,JIHFZNKNXNIZDG,CCC(=O)N1CCN=C1SCc1cccc(F)c1,geom_drugs,True,batch3,-5.257591247558594,0.3027988374233246,3.1073453426361084,4.414241790771484,2.4935882091522217,0.8458494544029236,0.9714239835739136,0.7964256405830383,0.6111111044883728,0.0,2.1910650730133057,0.0,0.0171970278024673,5.160109996795654,0.2553237080574035,0.0898724347352981,0.8054119348526001,0.0,0.0,3.0,15.0,1.0,0.0,0.0,0.1784692704677581,-5.257591247558594
JIHOMPVYRSEHKW-UHFFFAOYSA-N,JIHOMPVYRSEHKW,CC(=O)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch3,-5.97566032409668,0.3526999652385711,0.3768366873264313,2.100470781326294,3.156852960586548,0.7606595158576965,1.0,1.0,0.9411764740943908,1.0,1.9519063234329224,0.0,0.0,4.558652400970459,0.4868151247501373,0.0,0.7078444361686707,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.1455658376216888,-5.97566032409668
JITBOTGCIMNEBT-UHFFFAOYSA-N,JITBOTGCIMNEBT,Cc1cccc(C)c1NC(=O)c1cccnc1,geom_drugs,True,batch3,-5.081462860107422,0.3430355191230774,3.3526699542999268,4.614729881286621,2.463778018951416,0.7727598547935486,1.0,0.8195165395736694,0.7058823704719543,1.0,1.9367852210998533,0.0,0.0,3.8360471725463854,0.0,0.0,0.2113430351018905,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1516556739807129,-5.081462860107422
JIXJERAZNZMBBM-QFHQRVFTSA-N,JIXJERAZNZMBBM,C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1,geom_drugs,True,batch3,-6.2910237312316895,0.2505562007427215,1.604580044746399,1.2055901288986206,2.629478693008423,1.1146093606948853,1.0,1.0,0.8095238208770752,0.0,2.168266773223877,0.0,0.0,6.040818691253662,0.6417056918144226,0.0,0.4956836402416229,0.0,0.0,15.0,42.0,0.0,0.0,0.0,0.1212078854441642,-6.2910237312316895
JIZUXXRVVOIGHL-UHFFFAOYSA-N,JIZUXXRVVOIGHL,FC(F)(F)c1ccccc1NC(=S)Nc1ccccc1,geom_drugs,True,batch3,-6.010606288909912,0.2892807424068451,2.162865400314331,1.9899967908859253,3.130057573318481,0.8601290583610535,1.0,0.8718238472938538,0.699999988079071,1.0,1.8004484176635742,0.0,0.010711402632296,3.354062795639038,0.4005825817584991,0.0107751516625285,0.4438053965568542,0.0,0.0,6.0,15.0,2.0,2.0,0.0,0.2900078594684601,-6.010606288909912
JJNVMGDCVZIKFY-UHFFFAOYSA-N,JJNVMGDCVZIKFY,Cc1cc(NC(=O)c2ccccc2)nc(C)n1,geom_drugs,True,batch3,-5.01841402053833,0.365704208612442,0.9818502068519592,2.372408866882324,3.1140005588531494,0.7569319009780884,1.0,0.9670400023460388,0.8823529481887817,0.0,2.4123988151550293,0.0,0.0,1.2275155782699585,0.7305084466934204,0.0,1.0,0.0,0.0,2.0,17.0,4.0,0.0,0.0,0.1464127898216247,-5.01841402053833
JJTBQQQQMUTHSW-UHFFFAOYSA-N,JJTBQQQQMUTHSW,CC(=O)CCc1c(C)[nH]c2ccccc2c1=O,geom_drugs,True,batch3,-6.649079322814941,0.3455801606178283,1.3242262601852417,2.7464301586151123,3.0358262062072754,0.7822795510292053,1.0,1.0,0.8823529481887817,0.0,2.177708625793457,0.0,0.0,2.760886907577514,0.0,0.0,0.826006293296814,0.0,0.0,10.0,24.0,3.0,2.0,0.0,0.2462874501943588,-6.649079322814941
JKBPRYXDGDYOBE-UHFFFAOYSA-N,JKBPRYXDGDYOBE,Cc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1C,geom_drugs,True,batch3,-3.7355740070343018,0.2889046669006347,5.135791301727295,5.145549774169922,0.7078335285186768,0.7817634344100952,0.7716982960700989,0.7716982960700989,0.4705882370471954,0.0,2.155500650405884,0.0,0.0,7.900956153869629,0.3779928684234619,0.0,0.168877899646759,0.0,0.0,5.0,14.0,0.0,1.0,0.0,0.2065337300300598,-3.7355740070343018
JKNWQOVKXNLFRB-UHFFFAOYSA-N,JKNWQOVKXNLFRB,Cc1ccc(C)n1-c1ccccc1N1CCCCC1,geom_drugs,True,batch3,-3.982824563980103,0.2522498965263366,4.659153938293457,4.850336074829102,0.8965165019035339,0.929146945476532,0.9369677901268004,0.8754721879959106,0.4736842215061188,0.0,2.347236633300781,0.0,0.0,5.438345432281494,0.3963026106357574,0.0,0.7059444785118103,0.0,0.0,2.0,19.0,1.0,1.0,0.0,0.1768697649240493,-3.982824563980103
JKOXZCJQDBFWJU-UHFFFAOYSA-N,JKOXZCJQDBFWJU,COc1ccc(NC(=O)C(F)(F)F)cc1OC,geom_drugs,True,batch3,-5.779995918273926,0.3994542062282562,1.956431984901428,2.0859854221343994,2.818685531616211,0.7099641561508179,1.0,0.8973469734191895,0.7647058963775635,1.0,1.738633155822754,0.0,0.0146262161433696,4.746071815490723,0.4446743130683899,0.0265864077955484,0.1371000707149505,0.0,0.0,5.0,18.0,4.0,3.0,0.0,0.1347374022006988,-5.779995918273926
JKRIMACKJUDJRN-UHFFFAOYSA-N,JKRIMACKJUDJRN,Cc1ccc(C)c(Oc2cc(F)nc(N)n2)c1,geom_drugs,True,batch3,-5.941138744354248,0.3714673817157745,0.8851311206817627,2.2334933280944824,3.1122193336486816,0.737405002117157,1.0,1.0,0.9411764740943908,1.0,1.981187105178833,0.0,0.0,1.262892246246338,0.7245488166809082,0.0,0.8515176177024841,0.0,0.0,2.0,18.0,4.0,2.0,0.0171666666865348,0.1690741926431656,-5.941138744354248
JKVBCGMHGCGHPC-UHFFFAOYSA-N,JKVBCGMHGCGHPC,COC(=O)C1=C(O)CSC1=Nc1ccccc1,geom_drugs,True,batch3,-4.855058193206787,0.3715291023254394,3.0515615940093994,3.5588467121124268,1.445956110954285,0.7585376501083374,1.0,0.86733478307724,0.7647058963775635,0.0,2.323974132537842,0.0,0.0158223882317543,5.268735885620117,0.4334546327590942,0.0461244359612464,0.8582718968391418,0.0,0.0,5.0,15.0,2.0,2.0,0.0,0.1376688480377197,-4.855058193206787
JLICHNCFTLFZJN-UHFFFAOYSA-O,JLICHNCFTLFZJN,CCC1(c2cccc(O)c2)CCCC[NH+](C)C1,geom_drugs,True,batch3,-6.837670803070068,0.2852247357368469,1.959014773368836,1.477200984954834,2.6929330825805664,0.8847885131835938,1.0,1.0,0.8235294222831726,1.0,1.8616689443588257,0.0,0.0272036381065845,2.833393096923828,0.0,0.0562664270401001,1.0,0.0,0.0,14.0,33.0,1.0,1.0,0.0,0.2379025220870971,-6.837670803070068
JLMNJLNAWWYITD-UHFFFAOYSA-N,JLMNJLNAWWYITD,Fc1ccc(NC(=S)Nc2cccnc2)c(Cl)c1,geom_drugs,True,batch3,-5.140007972717285,0.287604421377182,3.764224767684937,4.770550727844238,1.858006238937378,0.8030107617378235,0.870277464389801,0.5463443398475647,0.5555555820465088,1.0,1.923159003257752,0.0,0.0,4.508735656738281,0.1364190429449081,0.0,0.829832136631012,0.0,0.0,1.0,10.0,3.0,1.0,0.0,0.2802474200725555,-5.140007972717285
JLMVDMHMPPBSHX-UHFFFAOYSA-N,JLMVDMHMPPBSHX,O=c1[nH]oc(O)c1-c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,-6.712277889251709,0.4218271374702453,1.8082189559936523,1.461520075798035,2.467095375061035,0.6929032206535339,1.0,0.8292453289031982,0.8333333134651184,0.0,2.5836737155914307,0.0,0.0149617167189717,1.64120352268219,0.790779709815979,0.0274662040174007,0.7789424657821655,0.0,0.0,1.0,12.0,5.0,1.0,0.3186666667461395,0.1664760112762451,-6.712277889251709
JLPIVFLTTJRXHO-UHFFFAOYSA-N,JLPIVFLTTJRXHO,CC(C(N)=O)N1C(=O)c2cccc3cccc1c23,geom_drugs,True,batch3,-5.371654510498047,0.3621232807636261,3.826099157333374,4.468380451202393,1.641546607017517,0.7613763213157654,1.0,0.7198113203048706,0.6666666865348816,0.0,2.1776719093322754,0.0,0.0,4.044161796569824,0.2980142533779144,0.0,0.9501489400863647,0.0,0.0,1.0,13.0,4.0,1.0,0.0566666685044765,0.2442599236965179,-5.371654510498047
JMBDVVUBXKXCIU-UHFFFAOYSA-N,JMBDVVUBXKXCIU,Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1,geom_drugs,True,batch3,-6.947641372680664,0.3154506087303161,2.083492040634156,3.4380457401275635,2.650695562362671,0.8242006897926331,1.0,1.0,0.7647058963775635,0.0,2.342355966567993,0.0,0.0,8.321667671203613,0.1193655133247375,0.0,0.5534289479255676,0.0,0.0,9.0,30.0,0.0,0.0,0.0,0.2312006652355194,-6.947641372680664
JMCGQYHZSJTRRI-UHFFFAOYSA-N,JMCGQYHZSJTRRI,CCC1CCCCN1C(=S)NC1CCCCC1,geom_drugs,True,batch3,-6.160525798797607,0.2666529417037964,1.5220205783843994,0.7396163940429688,2.3984591960906982,0.9344516396522522,1.0,1.0,1.0,0.0,2.116408348083496,0.0,0.0,1.3246320486068726,0.6547858119010925,0.0,0.7599914073944092,1.0,0.7005650997161865,16.0,33.0,2.0,2.0,0.0,0.5053025484085083,-6.160525798797607
JMMWMCXMSYXCNN-UHFFFAOYSA-N,JMMWMCXMSYXCNN,Cc1ccccc1NC(=S)Nc1ccccc1,geom_drugs,True,batch3,-5.662973880767822,0.3284889757633209,2.154905080795288,3.160797595977783,1.9115018844604488,0.8051612973213196,1.0,1.0,0.8235294222831726,0.0,2.142563343048096,0.0,0.0,3.0391807556152344,0.5523931980133057,0.0,0.8113172650337219,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.1816793233156204,-5.662973880767822
JNAPKHCJMMOKFR-UHFFFAOYSA-N,JNAPKHCJMMOKFR,Cc1cccc(NC(=S)N2CCOCC2)c1C,geom_drugs,True,batch3,-5.837750434875488,0.303141713142395,1.879719614982605,3.054245948791504,2.803083658218384,0.8442150354385376,1.0,1.0,0.7647058963775635,0.0,2.2378628253936768,0.0,0.0,3.865305185317993,0.3004538118839264,0.0,1.0,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.1984690129756927,-5.837750434875488
JNBWZCZSUIQPAC-UHFFFAOYSA-N,JNBWZCZSUIQPAC,O=C(CCn1cccc1)Nc1ccccc1F,geom_drugs,True,batch3,-5.673176765441895,0.3673943877220154,0.5050126910209656,1.6200724840164185,3.348396062850952,0.7548387050628662,1.0,1.0,1.0,0.0,2.2949230670928955,0.0,0.0,2.292527914047241,0.0,0.0,0.6617036461830139,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.1546078622341156,-5.673176765441895
JNDPIEGIPHUOOL-UHFFFAOYSA-N,JNDPIEGIPHUOOL,Cc1cccnc1NC(=S)Nc1ccc(F)cc1F,geom_drugs,True,batch3,-5.766417980194092,0.3097125589847564,2.768242359161377,3.910078763961792,2.6443569660186768,0.8177777528762817,1.0,0.8454599976539612,0.6842105388641357,1.0,1.9052371978759768,0.0,0.0,3.583657741546631,0.0,0.0,0.2270507365465164,0.0,0.0,2.0,16.0,3.0,2.0,0.0,0.1418211162090301,-5.766417980194092
JNFWHHDYBSBYJJ-UHFFFAOYSA-N,JNFWHHDYBSBYJJ,O=C(Nc1nc2c(s1)CCCC2)c1cccs1,geom_drugs,True,batch3,-5.644721508026123,0.3312619030475616,2.256747245788574,3.2760136127471924,2.571194887161255,0.7878996133804321,1.0,0.7976417541503906,0.7058823704719543,1.0,2.023348569869995,0.0,0.0,4.757268905639648,0.2434993386268615,0.0,0.5619513988494873,0.0,0.0,5.0,16.0,3.0,0.0,0.0,0.1499504446983337,-5.644721508026123
JNFXTLWRRQGODW-UHFFFAOYSA-N,JNFXTLWRRQGODW,O=C(NCc1cccnc1)c1ccccc1Br,geom_drugs,True,batch3,-6.33099889755249,0.3434345126152038,0.8431543111801147,1.452147126197815,3.185588836669922,0.7850609421730042,1.0,1.0,0.8235294222831726,0.0,2.323188543319702,0.0,0.0,1.0817663669586182,0.815833330154419,0.0,1.0,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1820488423109054,-6.33099889755249
JNHAKFROIIHHHS-UHFFFAOYSA-N,JNHAKFROIIHHHS,CC1=NN(C(=O)c2csc(C)c2)C(O)(C(F)(F)F)C1,geom_drugs,True,batch3,-6.573415279388428,0.3237045407295227,0.9842325448989868,2.602556228637696,2.800231695175171,0.8147956728935242,1.0,1.0,1.0,0.0,2.2437314987182617,0.0,0.0043659717775881,1.8533170223236084,0.3587123453617096,0.0068704490549862,0.4884935915470123,0.0,0.0,2.0,22.0,4.0,1.0,0.0,0.3927881121635437,-6.573415279388428
JNZJPCRGQNFNFC-UHFFFAOYSA-N,JNZJPCRGQNFNFC,COc1ccc2c3c(cccc13)C(=O)N(O)C2=O,geom_drugs,True,batch3,-3.585145711898804,0.3250590860843658,4.480536937713623,5.041749477386475,1.433900237083435,0.721405029296875,0.7236791849136353,0.468513935804367,0.5555555820465088,0.0,2.123145580291748,0.0,0.0,3.8417813777923584,0.2912395000457763,0.0,1.0,0.0,0.0,0.0,7.0,4.0,0.0,0.0912000015377998,0.1325331181287765,-3.585145711898804
JODKEDWWXCDCKD-UHFFFAOYSA-N,JODKEDWWXCDCKD,Cc1cc(C)c(C#N)c(Nc2ccccc2)n1,geom_drugs,True,batch3,-5.847906112670898,0.3552870750427246,2.130117416381836,1.6717987060546875,2.698835611343384,0.7699211239814758,1.0,0.9410965442657472,0.8235294222831726,0.0,2.226478099822998,0.0,0.0,3.1640374660491943,0.5897074341773987,0.0,1.0,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.2722558379173279,-5.847906112670898
JOHGASNAHWBVBS-UHFFFAOYSA-N,JOHGASNAHWBVBS,COc1ccccc1C(=O)Nc1ccncc1,geom_drugs,True,batch3,-5.350523471832275,0.3816515207290649,0.4435707628726959,2.0832462310791016,3.381908655166626,0.7371756434440613,1.0,1.0,1.0,0.0,2.3934288024902344,0.0,0.0,1.7710129022598269,0.2947365939617157,0.0,0.7706243991851807,0.0,0.0,4.0,22.0,4.0,2.0,0.0,0.2953906655311584,-5.350523471832275
JOHLXSYQNOBEBL-WQLSENKSSA-N,JOHLXSYQNOBEBL,CNC(=O)/C=C1\NC(C)(C)Cc2ccccc21,geom_drugs,True,batch3,-4.579347133636475,0.2940300703048706,4.335002422332764,4.971970081329346,1.7604883909225464,0.8118423223495483,0.8810122013092041,0.8195165395736694,0.5882353186607361,0.0,2.150824785232544,0.0,0.0,7.021871566772461,0.1962710618972778,0.0,0.5651308298110962,0.0,0.0,2.0,15.0,1.0,0.0,0.0,0.180405780673027,-4.579347133636475
JOMCYQADESGDAR-UHFFFAOYSA-N,JOMCYQADESGDAR,CC1CCCCN1C(=O)Nc1ccccc1Cl,geom_drugs,True,batch3,-6.235748291015625,0.3319991827011108,1.3217287063598633,2.8656508922576904,2.588325023651123,0.8286164999008179,1.0,1.0,0.8823529481887817,0.0,2.2897775173187256,0.0,0.0430958345532417,3.305014610290528,0.4237629175186157,0.043214812874794,0.8180131912231445,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.1393767446279525,-6.235748291015625
JOMUDFDCKLDKIW-UHFFFAOYSA-N,JOMUDFDCKLDKIW,COc1ccc(OC)c2c1CC(C)(C)NC2=O,geom_drugs,True,batch3,-5.122217655181885,0.2955621778964996,1.7139458656311035,1.1426680088043213,2.3828158378601074,0.7954695224761963,1.0,1.0,0.8823529481887817,4.0,1.6909743547439575,0.0,0.0,1.839138984680176,0.5968047380447388,0.0,0.5779024958610535,0.0,0.0,12.0,21.0,4.0,3.0,0.0,0.8465135097503662,-5.122217655181885
JOPZGFLVJQSJLC-UHFFFAOYSA-N,JOPZGFLVJQSJLC,CC1(C)COC2(OC1)C(=O)Nc1ccccc12,geom_drugs,True,batch3,-7.131031036376953,0.3512014746665954,0.9823336005210876,2.5805485248565674,2.900545120239258,0.7625232934951782,1.0,1.0,1.0,1.0,1.8297563791275024,0.0,0.0,3.5690317153930664,0.3090506792068481,0.0,1.0,0.0,0.0,10.0,24.0,4.0,3.0,0.0,0.2113839387893676,-7.131031036376953
JOSZBXZBTFMEPS-UHFFFAOYSA-N,JOSZBXZBTFMEPS,OC1C2CN3CN(C2)CC1(c1ccccc1)C3,geom_drugs,True,batch3,-6.877427577972412,0.4026881456375122,0.685657262802124,1.2606327533721924,3.023576498031616,0.7847741842269897,1.0,1.0,1.0,0.0,2.1866977214813232,0.0,0.131184846162796,3.938142061233521,0.0,0.1503281742334365,0.3911040723323822,1.0,0.6416037678718567,8.0,28.0,3.0,2.0,0.0,0.1232122257351875,-6.877427577972412
JOVRIPGYHSRFFR-UHFFFAOYSA-N,JOVRIPGYHSRFFR,Nc1ccc(Br)c2c1C(=O)c1ccccc1C2=O,geom_drugs,True,batch3,-3.3174736499786377,0.1554180830717086,6.00721549987793,4.697925090789795,-0.8571103811264038,0.7638996243476868,0.2212852239608764,0.2212852239608764,0.1666666716337204,1.0,1.9038468599319456,0.0,0.0,4.999090194702148,0.6623568534851074,0.0,0.8493826985359192,0.0,0.0,4.0,3.0,0.0,1.0,0.0,0.1412760317325592,-3.3174736499786377
JPABUXDNLBKOTH-UHFFFAOYSA-N,JPABUXDNLBKOTH,CC12CCC3(CO)COC(c4ccccc4O1)C2C3,geom_drugs,True,batch3,-6.926413059234619,0.2773275971412658,0.7218104004859924,1.2288392782211304,3.120819091796875,0.8748387098312378,1.0,1.0,1.0,1.0,2.0606675148010254,0.0,0.0,5.0717878341674805,0.0,0.0,0.7809923887252808,0.0,0.0,14.0,33.0,3.0,3.0,0.0,0.2591840922832489,-6.926413059234619
JPHOMPNOKNRQQR-UHFFFAOYSA-N,JPHOMPNOKNRQQR,FC(F)(F)c1nnc(Nc2ccc(Cl)cc2)s1,geom_drugs,True,batch3,-5.503851413726807,0.3952313959598541,1.5344632863998413,2.994864225387573,2.982408285140991,0.7098208069801331,0.9922778606414796,0.6942881941795349,0.8235294222831726,1.0,1.932345271110535,0.0,0.0092943022027611,2.17250919342041,0.544488787651062,0.0121015785261988,0.4300404489040375,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.2035885751247406,-5.503851413726807
JPLCKIPJEBAINY-HJWRWDBZSA-N,JPLCKIPJEBAINY,CN1C(=O)/C(=C2\SC(N)=NC2=O)c2ccccc21,geom_drugs,True,batch3,-6.593276977539063,0.3661439120769501,2.1609911918640137,1.2975274324417114,2.0805559158325195,0.7563871145248413,1.0,0.5900939702987671,0.7777777910232544,0.0,2.163299083709717,0.0,0.0,1.6959069967269895,0.5062572360038757,0.0,1.0,0.0,0.0,3.0,8.0,5.0,2.0,0.2626666724681854,0.3650956749916076,-6.593276977539063
JPZZUSOFXUSHBG-UHFFFAOYSA-O,JPZZUSOFXUSHBG,Cc1cc2c([NH2+]C3CCCCC3)ncnc2s1,geom_drugs,True,batch3,-5.181731224060059,0.3145192861557007,3.619621515274048,4.662421226501465,1.918237566947937,0.8256344199180603,1.0,0.949233889579773,0.6470588445663452,0.0,2.220205307006836,0.0,0.0,4.8936848640441895,0.0,0.0,0.4481049180030823,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1383221447467804,-5.181731224060059
JQFOFZSXPBHNSU-UHFFFAOYSA-N,JQFOFZSXPBHNSU,CC1CCCCN1C(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch3,-5.177209377288818,0.3196374475955963,2.846561908721924,1.8700748682022093,1.5079656839370728,0.8310250639915466,1.0,1.0,0.7058823704719543,0.0,2.46852445602417,0.0,0.0190063565969467,1.3822060823440552,0.7975813150405884,0.0434176996350288,1.0,0.0,0.0,11.0,23.0,3.0,2.0,0.0,0.1237845495343208,-5.177209377288818
JQUASIYTBVCUPH-UHFFFAOYSA-N,JQUASIYTBVCUPH,COc1ccc(Br)cc1CN1CCCCCC1,geom_drugs,True,batch3,-4.749969005584717,0.3141117095947265,3.231519222259521,4.458857536315918,2.324054718017578,0.8854767084121704,1.0,1.0,0.7058823704719543,0.0,2.330491065979004,0.0,0.0698111355304718,3.801602363586426,0.0,0.1528446525335312,0.5408111810684204,0.0,0.0,8.0,25.0,2.0,2.0,0.0,0.1301586776971817,-4.749969005584717
JQUGQXGGDXGFKW-UHFFFAOYSA-N,JQUGQXGGDXGFKW,O=C1CC(c2cccc(Br)c2)c2cc3c(cc2N1)CCC3,geom_drugs,True,batch3,-6.070006370544434,0.2605394124984741,3.501859903335572,4.380044460296631,1.7435439825057983,0.9639283418655396,1.0,1.0,0.6666666865348816,0.0,2.1219489574432373,0.0,0.0,5.055227756500244,0.4161848425865173,0.0,0.8316143751144409,0.0,0.0,7.0,21.0,1.0,1.0,0.0,0.1488023847341537,-6.070006370544434
JRBMSLQIKQUXAL-UHFFFAOYSA-N,JRBMSLQIKQUXAL,CC(C)CC1(C)N=C(c2ccccc2)C(=S)N1,geom_drugs,True,batch3,-4.605340003967285,0.2709915935993194,3.848733901977539,4.39958381652832,1.7835421562194824,0.8547383546829224,0.8948096632957458,0.7457547783851624,0.5882353186607361,0.0,2.310524225234986,0.0,0.0,6.522902965545654,0.2922004759311676,0.0,0.430583119392395,0.0,0.0,2.0,14.0,1.0,0.0,0.0,0.1931444704532623,-4.605340003967285
JRKWEDQGUNBTEE-RMKNXTFCSA-N,JRKWEDQGUNBTEE,COC(=O)/C(C#N)=C/c1c[nH]c2ccccc12,geom_drugs,True,batch3,-5.888942718505859,0.3952153623104095,2.7118120193481445,3.9014739990234375,2.263772487640381,0.727483868598938,1.0,0.7935730814933777,0.7647058963775635,0.0,2.1749486923217773,0.0,0.0129814948886632,0.950080394744873,0.8478171825408936,0.0460192337632179,1.0,0.0,0.0,4.0,13.0,4.0,2.0,0.0979999974370002,0.1217467710375785,-5.888942718505859
JSFGBENFHPGYFF-UHFFFAOYSA-N,JSFGBENFHPGYFF,CC(C)NC(=O)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch3,-5.64028263092041,0.2950081825256347,0.9837108850479126,1.2698068618774414,2.704408884048462,0.8590680956840515,1.0,1.0,0.9411764740943908,0.0,2.219490528106689,0.0,0.0,1.3671724796295166,0.7734284996986389,0.0,0.6156130433082581,0.0,0.0,7.0,23.0,2.0,1.0,0.0,0.384933739900589,-5.64028263092041
JSIPAJVRNIRAKZ-UHFFFAOYSA-N,JSIPAJVRNIRAKZ,O=C1CCCc2nc3c(cc21)C(O)Oc1ccccc1-3,geom_drugs,True,batch3,-6.703751564025879,0.2983866035938263,3.311455249786377,4.049345016479492,1.723815679550171,0.8353835344314575,1.0,1.0,0.6499999761581421,1.0,1.89735758304596,0.0,0.0,5.578794479370117,0.2133145332336425,0.0,0.5862264037132263,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.189923420548439,-6.703751564025879
JSNNVBLCQRJOQF-UHFFFAOYSA-N,JSNNVBLCQRJOQF,Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1,geom_drugs,True,batch3,-4.186981201171875,0.3440597653388977,3.4266951084136963,2.573852777481079,0.9409758448600768,0.7696917653083801,0.9943609833717346,0.6460495591163635,0.7058823704719543,1.0,1.8523263931274407,0.0,0.0,2.930938482284546,0.7171406149864197,0.0,0.2795884013175964,1.0,0.9823894500732422,6.0,12.0,4.0,0.0,0.0,0.1203786507248878,-4.186981201171875
JTHFSVJYLTYUDH-UHFFFAOYSA-N,JTHFSVJYLTYUDH,CC(=O)Nc1nc2cc3c(cc2s1)OCCO3,geom_drugs,True,batch3,-6.104352474212647,0.3812029957771301,0.8971135020256042,2.358357191085815,3.0437910556793213,0.7251613140106201,1.0,0.6679243445396423,0.8235294222831726,1.0,1.9048423767089844,0.0,0.0,2.8315138816833496,0.7037798762321472,0.0,0.3328495323657989,1.0,0.9997252225875854,6.0,11.0,5.0,2.0,0.0074999998323619,0.2047987282276153,-6.104352474212647
JTIMILPRKMFOMI-UHFFFAOYSA-N,JTIMILPRKMFOMI,Nc1cc(C(F)(F)F)ccc1Nc1ccccc1,geom_drugs,True,batch3,-5.795862197875977,0.3632910251617431,2.9896631240844727,3.5611162185668945,1.7099497318267822,0.7610896229743958,1.0,0.9670400023460388,0.7222222089767456,0.0,2.110711097717285,0.0,0.0020824684761464,5.8038330078125,0.5616862177848816,0.011342316865921,0.7599835991859436,0.0,0.0,1.0,17.0,2.0,2.0,0.0,0.1633232682943344,-5.795862197875977
JTKHWKDNWKBRHI-UHFFFAOYSA-N,JTKHWKDNWKBRHI,CC1C(c2ccccc2)=[N+]([O-])C2(CCCC2)N1O,geom_drugs,True,batch3,-5.957642555236816,0.3282391130924225,2.480629205703736,1.96980619430542,2.6901769638061523,0.8378207683563232,1.0,0.949233889579773,0.7222222089767456,0.0,2.175729751586914,0.0,0.0473998300731182,1.1253892183303833,0.976329743862152,0.1390204578638076,1.0,0.0,0.0,9.0,19.0,4.0,2.0,0.0,0.2179314941167831,-5.957642555236816
JTNAWMBIIDYPGB-UHFFFAOYSA-N,JTNAWMBIIDYPGB,FC(F)C(F)(F)C1=CC(c2cccs2)=NCCN1,geom_drugs,True,batch3,-5.1855902671813965,0.3210039734840393,3.742952823638916,4.474601745605469,2.0381712913513184,0.7718996405601501,0.8688662052154541,0.7198113203048706,0.5555555820465088,0.0,2.308889865875244,0.0,0.0001574362395331,6.8458170890808105,0.1404959410429,0.0087356092408299,0.3461167216300964,0.0,0.0,3.0,13.0,1.0,0.0,0.0,0.1230128183960914,-5.1855902671813965
JTWBZEVIQUKEPD-UHFFFAOYSA-N,JTWBZEVIQUKEPD,c1cc2c(cc1NC1CCCCCC1)OCO2,geom_drugs,True,batch3,-6.015970706939697,0.3167131841182709,1.6010977029800415,1.1191786527633667,2.3215551376342773,0.807655930519104,1.0,1.0,0.8235294222831726,1.0,2.009122133255005,0.0,0.0,4.069523334503174,0.0,0.0,0.3449943959712982,1.0,0.4957266449928283,7.0,22.0,3.0,3.0,0.0,0.1286620944738388,-6.015970706939697
JTYKITZXNYVOSY-UHFFFAOYSA-N,JTYKITZXNYVOSY,COc1ccccc1NC(=O)c1cccnc1,geom_drugs,True,batch3,-5.000232696533203,0.3369952738285064,3.153435230255127,4.422564029693604,2.2384819984436035,0.7432258129119873,0.880858302116394,0.6201061010360718,0.6470588445663452,1.0,1.9217108488082888,0.0,0.0,3.782460927963257,0.2859251797199249,0.0,0.5007462501525879,0.0,0.0,1.0,11.0,4.0,1.0,0.0,0.1567746102809906,-5.000232696533203
JUARKVTXVVJVFV-UHFFFAOYSA-N,JUARKVTXVVJVFV,O=C1OC(Nc2ccc(Cl)cn2)c2ccccc21,geom_drugs,True,batch3,-5.515558242797852,0.3465529680252075,2.931116342544556,2.25143837928772,1.7315958738327026,0.7643870711326599,0.9563053250312804,0.8073705434799194,0.6111111044883728,1.0,2.004822015762329,0.0,0.0172682125121355,5.224397659301758,0.6062699556350708,0.0481063276529312,0.1520793884992599,1.0,0.2546784877777099,6.0,14.0,2.0,2.0,0.0,0.271117627620697,-5.515558242797852
JURKNVYFZMSNLP-UHFFFAOYSA-O,JURKNVYFZMSNLP,C[NH+](C)CCC=C1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch3,-4.562664985656738,0.2089813947677612,4.724553108215332,4.769539833068848,0.7297946214675903,1.018236517906189,0.8195165395736694,0.8195165395736694,0.4285714328289032,0.0,2.2181146144866943,0.0,3.390412302906043e-06,9.49726676940918,0.0,0.1370347142219543,0.2552370429039001,0.0,0.0,1.0,15.0,0.0,0.0,0.0,0.1501184403896331,-4.562664985656738
JVUSGBZYLIGXOD-UHFFFAOYSA-N,JVUSGBZYLIGXOD,Cc1cc(C)c(C#N)c(Nc2ccccc2C)n1,geom_drugs,True,batch3,-6.213252067565918,0.3120057582855224,1.2370494604110718,2.602083206176758,2.952085256576538,0.8295627236366272,1.0,1.0,0.9444444179534912,0.0,2.1511216163635254,0.0,0.0,2.62408709526062,0.3281852602958679,0.0,0.5525462031364441,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.6276323199272156,-6.213252067565918
JWBOIMRXGHLCPP-UHFFFAOYSA-N,JWBOIMRXGHLCPP,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,geom_drugs,True,batch3,-4.763285636901856,0.2600076198577881,3.76241135597229,4.374292850494385,1.51231050491333,0.9008745551109314,0.93301922082901,0.93301922082901,0.5555555820465088,0.0,2.3456051349639893,0.0,0.0,4.955156803131104,0.3931896388530731,0.0,0.7715184092521667,0.0,0.0,3.0,17.0,0.0,0.0,0.0,0.1295807510614395,-4.763285636901856
JWBOIMRXGHLCPP-ZDUSSCGKSA-N,JWBOIMRXGHLCPP,Clc1ccc([C@@H](c2ccccc2Cl)C(Cl)Cl)cc1,geom_drugs,True,batch3,-4.74845027923584,0.2604410648345947,3.768444776535034,2.749433279037476,1.0266151428222656,0.8996702432632446,0.93301922082901,0.93301922082901,0.5555555820465088,0.0,2.3525075912475586,0.0,0.0,4.4311394691467285,0.4389739334583282,0.0,0.4391227960586548,0.0,0.0,5.0,17.0,0.0,0.0,0.0,0.1258657574653625,-4.74845027923584
JWGBOHJGWOPYCL-UHFFFAOYSA-N,JWGBOHJGWOPYCL,CC(=O)c1ccc2c(c1)Nc1ccccc1S2,geom_drugs,True,batch3,-6.782432556152344,0.3672322332859039,1.6369459629058838,3.179648876190185,2.672044515609741,0.7550394535064697,1.0,1.0,0.8823529481887817,0.0,2.2619924545288086,0.0,0.0,3.720649003982544,0.2863580286502838,0.0,1.0,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.2354212701320648,-6.782432556152344
JWIPXTDDDCERBN-OMCISZLKSA-N,JWIPXTDDDCERBN,Clc1cncc(Cl)c1N/N=C/c1ccccc1,geom_drugs,True,batch3,-6.1437530517578125,0.3387940227985382,1.5230181217193604,2.793975353240967,3.02970814704895,0.7781505584716797,1.0,1.0,0.8235294222831726,1.0,1.966110348701477,0.0,0.0,3.7085371017456055,0.5143724679946899,0.0,1.0,0.0,0.0,5.0,19.0,2.0,0.0,0.0,0.1729893237352371,-6.1437530517578125
JWJMSIJEVAGKGU-UHFFFAOYSA-N,JWJMSIJEVAGKGU,O=S(=O)(NC1CCCC1)c1cc(F)ccc1F,geom_drugs,True,batch3,-4.2369065284729,0.3218470215797424,4.592639446258545,3.819350719451904,0.1171749010682106,0.7645591497421265,0.8891157507896423,0.6022999882698059,0.529411792755127,1.0,1.9719208478927608,0.0,0.0,3.7285232543945312,0.7522140145301819,0.0,0.4022113978862762,1.0,0.3569725453853607,8.0,14.0,3.0,0.0,0.0,0.395049512386322,-4.2369065284729
JWMOMMYQYRFNNJ-UHFFFAOYSA-N,JWMOMMYQYRFNNJ,Cc1cccc(-n2ccc(=O)c(C(=O)O)n2)c1,geom_drugs,True,batch3,-4.852596759796143,0.3865478932857513,3.184959173202514,2.67716383934021,1.9251914024353027,0.7215770483016968,0.9943947792053224,0.8714034557342529,0.6470588445663452,1.0,1.7491354942321775,0.0,0.0087639298290014,5.780298233032227,0.5013794898986816,0.0462993942201137,0.3570639789104461,0.0,0.0,3.0,17.0,2.0,1.0,0.081266663968563,0.1545511484146118,-4.852596759796143
JWMZORXHJLUUGO-UHFFFAOYSA-N,JWMZORXHJLUUGO,Cc1cc(C)cc(C(=O)Nc2cccnc2Cl)c1,geom_drugs,True,batch3,-5.571770668029785,0.3137427270412445,1.609578013420105,3.0844385623931885,2.726125240325928,0.8268387317657471,1.0,1.0,0.8333333134651184,0.0,2.387737512588501,0.0,0.0,3.360372304916382,0.3892057538032532,0.0,0.8341432809829712,0.0,0.0,1.0,17.0,3.0,1.0,0.0,0.1563034653663635,-5.571770668029785
JXBPEWAUFRWNFW-UHFFFAOYSA-N,JXBPEWAUFRWNFW,Cc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2,geom_drugs,True,batch3,-5.406641483306885,0.267934113740921,3.992289304733277,2.9078989028930664,0.9955506920814514,0.8636272549629211,0.9409895539283752,0.7976417541503906,0.5263158082962036,1.0,2.004920244216919,0.0,0.0,4.855401515960693,0.4031785130500793,0.0,0.4563905000686645,0.0,0.0,9.0,15.0,2.0,1.0,0.0,0.1220628246665,-5.406641483306885
JXTILESGIJLMOW-UHFFFAOYSA-O,JXTILESGIJLMOW,COc1ccc(Br)cc1C[NH2+]c1ccccc1,geom_drugs,True,batch3,-5.073036193847656,0.3016982972621918,3.3949954509735107,2.482726812362671,2.018378973007202,0.8295913934707642,0.9588425755500792,0.8714034557342529,0.5882353186607361,0.0,2.110948085784912,0.0,0.0,2.067974328994751,0.8853857517242432,0.0,0.5751737952232361,0.0,0.0,10.0,17.0,1.0,2.0,0.0,0.1432688683271408,-5.073036193847656
JYIJIIVLEOETIQ-RFPFOJJUSA-N,JYIJIIVLEOETIQ,O=C1CCCC2C3CC(CN12)[C@@H]1CCCCN1C3,geom_drugs,True,batch3,-7.172887802124023,0.3216159045696258,2.9866244792938232,3.580604791641236,1.7047953605651855,0.8833548426628113,1.0,1.0,0.7777777910232544,0.0,2.152541399002075,0.0,0.0845119208097457,3.201683759689331,0.6754559278488159,0.0845119804143905,1.0,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.1639372557401657,-7.172887802124023
JYIJIIVLEOETIQ-UHFFFAOYSA-N,JYIJIIVLEOETIQ,O=C1CCCC2C3CC(CN12)C1CCCCN1C3,geom_drugs,True,batch3,-7.172887802124023,0.3215310871601105,2.9866244792938232,3.580604791641236,1.7047953605651855,0.88355553150177,1.0,1.0,0.7777777910232544,0.0,2.152541399002075,0.0,0.0845119208097457,3.201683759689331,0.6754559278488159,0.0845119804143905,1.0,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.1639372557401657,-7.172887802124023
JYJLUJUISXAZAF-UHFFFAOYSA-N,JYJLUJUISXAZAF,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1,geom_drugs,True,batch3,-7.156108379364014,0.3004749119281769,1.9778426885604856,1.5138370990753174,2.542898178100586,0.8320000171661377,1.0,1.0,0.7777777910232544,1.0,1.967337727546692,0.0,0.0,0.7658156156539917,0.9097611904144288,0.0,1.0,1.0,0.5748432874679565,6.0,22.0,3.0,2.0,0.0,0.3370103240013122,-7.156108379364014
JZJHUZQCPBHTKN-UHFFFAOYSA-N,JZJHUZQCPBHTKN,Cc1ccc(O)c(-c2cc(C(F)(F)C(F)F)[nH]n2)c1,geom_drugs,True,batch3,-6.870059490203857,0.3330648839473724,2.761003255844116,3.756295680999756,2.077350854873657,0.7700358629226685,0.9457808136940002,0.7968460321426392,0.6842105388641357,1.0,2.035520076751709,0.0,0.0031639619264751,1.808341383934021,0.2048528045415878,0.0102692153304815,0.9391840100288392,0.0,0.0,3.0,14.0,2.0,0.0,0.0,0.1592617332935333,-6.870059490203857
JZOYDXWLXDMGKM-UHFFFAOYSA-N,JZOYDXWLXDMGKM,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,geom_drugs,True,batch3,-5.328895092010498,0.2558341324329376,4.136154651641846,4.684566020965576,1.538239598274231,0.8732042908668518,0.9110243320465088,0.8235852122306824,0.529411792755127,1.0,1.836688995361328,0.0,0.0,5.258862018585205,0.0,0.0,0.2400610595941543,0.0,0.0,1.0,17.0,1.0,1.0,0.0,0.1489525288343429,-5.328895092010498
JZPATMFUZQXJQT-ZSOIEALJSA-N,JZPATMFUZQXJQT,Cc1ccccc1/C=C1\C(=O)Nc2ccc(F)cc21,geom_drugs,True,batch3,-7.49536657333374,0.3158022463321686,1.7936673164367676,3.282417058944702,2.477345466613769,0.8089462518692017,1.0,1.0,0.8421052694320679,1.0,1.9936208724975584,0.0,0.0,3.114488124847412,0.0,0.0,0.4708323776721954,0.0,0.0,4.0,23.0,2.0,1.0,0.0,0.1675341129302978,-7.49536657333374
JZTSSARUQNMEMO-UHFFFAOYSA-N,JZTSSARUQNMEMO,CCc1ccccc1NC(=O)c1ccoc1C,geom_drugs,True,batch3,-5.501140594482422,0.3447155356407165,0.3301680088043213,1.634976148605347,3.349538564682007,0.7833978533744812,1.0,1.0,1.0,0.0,2.2288386821746826,0.0,0.0,2.2166552543640137,0.0,0.0,0.8036585450172424,0.0,0.0,5.0,26.0,3.0,2.0,0.0,0.1860145926475525,-5.501140594482422
JZYVLTMFWUXSIH-UHFFFAOYSA-N,JZYVLTMFWUXSIH,Fc1ccc(-c2cc(C(F)(F)C(F)F)[nH]n2)cc1,geom_drugs,True,batch3,-5.451759338378906,0.3959695994853973,2.7801191806793213,4.107160568237305,2.430034875869751,0.7035125494003296,0.99317866563797,0.8442438840866089,0.6666666865348816,1.0,1.8629509210586548,0.0,0.0001141314423875,7.1110124588012695,0.0001984615810215,0.0104515217244625,0.3215618729591369,0.0,0.0,6.0,15.0,2.0,0.0,0.0,0.0690985471010208,-5.451759338378906
KAHPXJATFMUEEE-UHFFFAOYSA-O,KAHPXJATFMUEEE,C[NH+]1CCc2nc3ccc(Cl)cc3c(-c3ccccc3Cl)c2C1,geom_drugs,True,batch3,-4.194696426391602,0.2060262709856033,4.921431064605713,5.421953678131104,1.5178015232086182,1.0617634057998655,0.8169792294502258,0.7554835677146912,0.4347825944423675,0.0,2.3583407402038574,0.0,6.853001104900613e-05,8.47162914276123,0.1682951152324676,0.1426197439432144,0.5147322416305542,0.0,0.0,0.0,12.0,1.0,0.0,0.0,0.1546990126371383,-4.194696426391602
KAZSTFFSCROELQ-UHFFFAOYSA-N,KAZSTFFSCROELQ,c1cc2nc(C34CC5CC(CC(C5)C3)C4)[nH]c2cn1,geom_drugs,True,batch3,-7.653881072998047,0.2877264618873596,2.580146551132202,3.723586082458496,2.7203891277313232,0.8539928197860718,1.0,1.0,0.6842105388641357,1.0,1.7902997732162476,0.0,8.233843982452527e-05,8.478643417358398,0.2048092186450958,0.1745565086603164,0.3710031807422638,0.0,0.0,11.0,26.0,2.0,0.0,0.0,0.0942725241184234,-7.653881072998047
KBAFYBYYCFHCON-UHFFFAOYSA-N,KBAFYBYYCFHCON,O=C1C2CCCN2C(c2cccs2)N1c1ccccn1,geom_drugs,True,batch3,-4.005176544189453,0.2622875273227691,3.702394485473633,4.696401119232178,2.1900112628936768,0.8930179476737976,0.92465478181839,0.7457547783851624,0.550000011920929,0.0,2.28166127204895,0.0,0.0032180738635361,6.722490787506104,0.1820838153362274,0.1431532055139541,0.5339625477790833,0.0,0.0,3.0,14.0,3.0,0.0,0.0,0.2449407130479812,-4.005176544189453
KBAIZDIRTZZBAQ-UHFFFAOYSA-N,KBAIZDIRTZZBAQ,CC1(C(=O)Nc2cccc(C(F)(F)F)c2)CO1,geom_drugs,True,batch3,-4.817381381988525,0.4019942581653595,2.5659308433532715,1.742164134979248,2.312601327896118,0.7141792178153992,1.0,0.9192217588424684,0.7647058963775635,0.0,2.442776918411255,0.0,0.0051065352745354,5.06831693649292,0.7025362849235535,0.0122212152928113,0.3624420464038849,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1785896718502044,-4.817381381988525
KBAOXKUYIGCMEM-UHFFFAOYSA-N,KBAOXKUYIGCMEM,CN1CCC(O)(c2ccccc2)C2CCCC21,geom_drugs,True,batch3,-6.5317583084106445,0.317596435546875,3.1493053436279297,2.450122117996216,2.080119132995605,0.8377920985221863,1.0,1.0,0.7058823704719543,1.0,1.8176417350769043,0.0,0.0459333099424839,5.235630989074707,0.2852462232112884,0.1294298619031906,0.3417493402957916,1.0,0.8036223649978638,8.0,20.0,1.0,2.0,0.0,0.1839065998792648,-6.5317583084106445
KBDDCRNUQDKWIA-UHFFFAOYSA-N,KBDDCRNUQDKWIA,O=C(Nc1ncn[nH]1)c1c(Cl)ccc(Cl)c1Cl,geom_drugs,True,batch3,-4.476842403411865,0.3503283262252807,2.7922496795654297,2.5512051582336426,2.2511441707611084,0.7480716705322266,0.909851372241974,0.5560731887817383,0.7058823704719543,0.0,2.1904549598693848,0.0,0.0,2.1704325675964355,0.5432509779930115,0.0,0.7349706292152405,1.0,0.2941170930862427,1.0,8.0,5.0,0.0,0.1778333336114883,0.2138888090848922,-4.476842403411865
KBFILAATQFEGDQ-UHFFFAOYSA-N,KBFILAATQFEGDQ,O=C(Nc1ccc(Cl)cn1)c1cccc(F)c1,geom_drugs,True,batch3,-5.141322612762451,0.3898940980434418,0.554555356502533,1.7859196662902832,3.3368029594421387,0.7268243432044983,1.0,1.0,0.8823529481887817,0.0,2.390218734741211,0.0,0.0,2.0543770790100098,0.0931181162595748,0.0,0.7484757900238037,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.124083437025547,-5.141322612762451
KBPXLYZDSBBMMW-UHFFFAOYSA-N,KBPXLYZDSBBMMW,O=C(Cc1cccs1)NCc1ccccc1Br,geom_drugs,True,batch3,-5.761666774749756,0.3114088177680969,1.4030067920684814,2.872814893722534,2.851822853088379,0.8305089473724365,1.0,1.0,0.8235294222831726,0.0,2.3432154655456543,0.0,0.0,3.1902859210968018,0.0,0.0,0.7747865915298462,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1563142985105514,-5.761666774749756
KBRGXJKXOFPNJO-UHFFFAOYSA-N,KBRGXJKXOFPNJO,CC1=C(c2ccc(C)cc2)[N+](=O)C(C)(C)N1[O-],geom_drugs,True,batch3,-7.650812149047852,0.3213072121143341,0.9692844748497008,0.9911779761314392,2.904078483581543,0.8039283156394958,1.0,1.0,0.9411764740943908,1.0,1.8478195667266848,0.0,0.0042966506443917,3.1036417484283447,0.0,0.008613271638751,0.4209762513637543,0.0,0.0,7.0,22.0,4.0,0.0,0.0,0.2486099302768707,-7.650812149047852
KBSMSLABXMGEDK-UHFFFAOYSA-N,KBSMSLABXMGEDK,COc1ccc(Nc2c(C)cccc2C)cc1,geom_drugs,True,batch3,-5.46375036239624,0.3242158591747284,1.989285469055176,3.525590181350708,2.6227290630340576,0.8112114667892456,1.0,1.0,0.7647058963775635,0.0,2.213740110397339,0.0,0.0,2.744983434677124,0.7032414674758911,0.0,1.0,0.0,0.0,4.0,22.0,2.0,2.0,0.0,0.17555733025074,-5.46375036239624
KCBDEZMRMNIUSG-UHFFFAOYSA-N,KCBDEZMRMNIUSG,Cc1ccc(Cl)c2sc(NC(=O)C3CC3)nc12,geom_drugs,True,batch3,-4.331820964813232,0.3413056135177612,2.300120115280152,3.6923694610595694,2.472353935241699,0.7878422737121582,1.0,0.8195165395736694,0.7647058963775635,0.0,2.241786241531372,0.0,0.0,1.4260238409042358,0.5726049542427063,0.0,1.0,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.1235301569104194,-4.331820964813232
KCCKFLAAEZFOPE-UHFFFAOYSA-N,KCCKFLAAEZFOPE,Cn1nc(C(F)(F)F)c(-c2ccccc2)c1N,geom_drugs,True,batch3,-4.689213752746582,0.3057920038700104,4.796536922454834,3.8102080821990967,1.393323302268982,0.7096773982048035,0.6460495591163635,0.6460495591163635,0.4117647111415863,1.0,1.8090624809265137,0.0,0.002651339629665,5.663113117218018,0.4884411692619324,0.0120829641819,0.36145681142807,0.0,0.0,1.0,10.0,0.0,1.0,0.0,0.1759558320045471,-4.689213752746582
KCLUBMVVJCKVBS-UHFFFAOYSA-N,KCLUBMVVJCKVBS,CCN1CCn2c3c(c4cc(C)ccc42)CCCC31,geom_drugs,True,batch3,-5.5324015617370605,0.2490360885858535,3.7839627265930176,2.823969602584839,1.5398280620574951,0.9088745713233948,0.8810122013092041,0.8195165395736694,0.5263158082962036,0.0,2.1173696517944336,0.0,0.0106190685182809,6.36693000793457,0.7753065824508667,0.1303225457668304,0.0952894985675811,0.0,0.0,7.0,15.0,1.0,2.0,0.0,0.1873141229152679,-5.5324015617370605
KCOGAKJXPQIORJ-UHFFFAOYSA-N,KCOGAKJXPQIORJ,Nc1ccccc1SCc1c(Cl)cccc1Cl,geom_drugs,True,batch3,-6.199700355529785,0.3075495064258575,1.8495562076568604,3.1978025436401367,2.711858034133911,0.8367598652839661,1.0,1.0,0.7647058963775635,0.0,2.116017341613769,0.0,0.0,6.927792549133301,0.1477883905172348,0.0,0.2338287681341171,0.0,0.0,5.0,17.0,0.0,0.0,0.0,0.1699636280536651,-6.199700355529785
KCRXPALLWDDZMP-UHFFFAOYSA-N,KCRXPALLWDDZMP,Cc1cccc(NC(=S)N2CCCCCC2)c1,geom_drugs,True,batch3,-5.908379077911377,0.2796103954315185,2.2685205936431885,3.335644721984864,2.715851306915283,0.8699355125427246,1.0,1.0,0.7058823704719543,1.0,2.0654525756835938,0.0,0.0,3.007709503173828,0.5652496218681335,0.0,0.8176150918006897,0.0,0.0,7.0,22.0,2.0,2.0,0.0,0.4350137710571289,-5.908379077911377
KCWJDWZENDHVPT-UHFFFAOYSA-N,KCWJDWZENDHVPT,O=C1Cc2ccccc2C(c2c(Cl)cccc2Cl)N1,geom_drugs,True,batch3,-5.069846630096436,0.2845048606395721,3.9765567779541016,3.033682107925415,1.0718348026275637,0.8600429892539978,1.0,0.9686915278434752,0.6315789222717285,1.0,1.9033704996109009,0.0,0.0,4.782671451568604,0.8891280889511108,0.0,0.1735351085662841,1.0,0.9986304044723512,5.0,15.0,1.0,1.0,0.0,0.3475719690322876,-5.069846630096436
KCZUHRBFIBQTEV-UHFFFAOYSA-O,KCZUHRBFIBQTEV,COc1cc2c(cc1OC)C1(CCCC1)C[NH2+]C2C,geom_drugs,True,batch3,-5.6464924812316895,0.2668494880199432,3.46142578125,4.141702175140381,1.8622360229492188,0.939096748828888,1.0,0.8973469734191895,0.5789473652839661,0.0,2.1518828868865967,0.0,0.0029223402962088,6.728384017944336,0.2767409980297088,0.1313551962375641,0.1237861365079879,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.217910036444664,-5.6464924812316895
KDFCROJYVJQVQK-UHFFFAOYSA-N,KDFCROJYVJQVQK,O=C(NCCc1c[nH]c2ccccc12)C(F)(F)F,geom_drugs,True,batch3,-5.843391418457031,0.3616970777511596,2.5313873291015625,1.7737998962402344,2.3560500144958496,0.7571325898170471,1.0,0.7980621457099915,0.7222222089767456,1.0,1.9735252857208248,0.0,0.013677442446351,2.855379343032837,0.0,0.0281792525202035,0.2951981723308563,0.0,0.0,7.0,15.0,3.0,2.0,0.0,0.135044127702713,-5.843391418457031
KDKAQQOPQDYKCS-UHFFFAOYSA-N,KDKAQQOPQDYKCS,Cc1ccccc1NC(=O)C1C2CCCCC21,geom_drugs,True,batch3,-5.550826072692871,0.3162386417388916,1.7000000476837158,3.2680344581604004,2.453493595123291,0.8229964375495911,1.0,1.0,0.7647058963775635,0.0,2.369646072387696,0.0,0.0,3.3725430965423584,0.3958022594451904,0.0,0.7493919134140015,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1392915248870849,-5.550826072692871
KDNBQUPZCRVNSK-UHFFFAOYSA-N,KDNBQUPZCRVNSK,O=C1c2ccccc2C2NC(=O)C3(CCCCC3)N12,geom_drugs,True,batch3,-7.457198619842529,0.3108510673046112,0.9028580784797668,2.4342405796051025,3.1855545043945312,0.8313978314399719,1.0,1.0,0.9473684430122375,0.0,2.2398157119750977,0.0,0.0,3.79513168334961,0.0,0.0,0.3184396624565124,0.0,0.0,6.0,25.0,4.0,1.0,0.0,0.1821258068084716,-7.457198619842529
KEFGYICFAOCNFB-UHFFFAOYSA-N,KEFGYICFAOCNFB,Cc1ccc(C)n1NC(=O)c1ccccc1Cl,geom_drugs,True,batch3,-5.626221656799316,0.2994760870933532,3.1786136627197266,2.730177402496338,2.286516666412353,0.7892473340034485,0.8769566416740417,0.7336087822914124,0.5882353186607361,1.0,2.062677383422852,0.0,0.0,2.527726173400879,0.5130754709243774,0.0,0.6880174875259399,0.0,0.0,6.0,13.0,2.0,0.0,0.0,0.1445659548044204,-5.626221656799316
KEKBLSZOFATKIT-UHFFFAOYSA-N,KEKBLSZOFATKIT,CC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1,geom_drugs,True,batch3,-7.112837791442871,0.338480144739151,2.803797721862793,3.804424524307251,2.0946712493896484,0.7785519957542419,1.0,0.9970521926879884,0.7647058963775635,1.0,1.816678762435913,0.0,0.0,1.5918123722076416,0.5202121138572693,0.0,1.0,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.2077159881591797,-7.112837791442871
KEKPQDLZPKKULU-UHFFFAOYSA-N,KEKPQDLZPKKULU,O=C(c1ccc(F)cc1)N1CCN=C1c1ccccc1,geom_drugs,True,batch3,-6.044734001159668,0.3030983209609985,1.655805587768555,3.116997241973877,2.6678683757781982,0.8580645322799683,1.0,1.0,0.949999988079071,1.0,1.833866596221924,0.0,0.039040133357048,4.35345983505249,0.2955629229545593,0.1088918000459671,1.0,0.0,0.0,11.0,24.0,3.0,0.0,0.0,0.4290624856948852,-6.044734001159668
KEPZEVZDHSROMF-UHFFFAOYSA-N,KEPZEVZDHSROMF,Cc1sc(N)nc1C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch3,-7.319491386413574,0.2984917461872101,1.988765001296997,3.3232171535491943,2.5456340312957764,0.835211455821991,1.0,1.0,0.8235294222831726,1.0,1.893373847007752,0.0,0.0,5.632445812225342,0.2247981280088424,0.0,0.5589969754219055,0.0,0.0,10.0,29.0,1.0,1.0,0.0,0.1279525905847549,-7.319491386413574
KESXIGOGWNSOGK-UHFFFAOYSA-O,KESXIGOGWNSOGK,C[NH+](C)CCOC1c2ccccc2-c2ccccc21,geom_drugs,True,batch3,-3.358826160430908,0.2909707725048065,4.888553142547607,5.426337718963623,1.3425580263137815,0.9046881794929504,0.9450582265853882,0.8017104268074036,0.4736842215061188,0.0,2.3002030849456787,0.0,0.0650926902890205,3.5614731311798096,0.0,0.1345081925392151,0.1957831978797912,0.0,0.0,2.0,18.0,2.0,2.0,0.0,0.1694664061069488,-3.358826160430908
KFPKILHZEVBKNN-UHFFFAOYSA-N,KFPKILHZEVBKNN,C#Cc1cccc(NC(=O)Cc2cccs2)c1,geom_drugs,True,batch3,-5.022296905517578,0.3230915367603302,2.9459004402160645,3.94104528427124,2.504154682159424,0.778064489364624,0.9369208812713624,0.7935730814933777,0.6470588445663452,1.0,1.8803094625473025,0.0,0.0,4.567577838897705,0.2962765693664551,0.0,0.3873197734355926,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.1492300182580948,-5.022296905517578
KFUPVMCNARYHKM-UHFFFAOYSA-N,KFUPVMCNARYHKM,S=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,geom_drugs,True,batch3,-4.398362636566162,0.200528085231781,5.0006103515625,5.222980976104736,1.174139142036438,0.9174480438232422,0.7568948864936829,0.520400881767273,0.449999988079071,1.0,2.079664468765259,0.0,0.0,3.3369548320770264,0.6036670804023743,0.0,1.0,0.0,0.0,2.0,9.0,2.0,1.0,0.0,0.1783636063337326,-4.398362636566162
KFVHDNDMFSDASA-UHFFFAOYSA-N,KFVHDNDMFSDASA,ON1C2CCCCC2N(O)C1c1ccccc1F,geom_drugs,True,batch3,-7.868398189544678,0.3194805979728699,0.1796549260616302,1.639340877532959,3.3233139514923096,0.8181218504905701,1.0,1.0,1.0,0.0,2.181876420974731,0.0,0.0,3.1447501182556152,0.0,0.0,0.7439327239990234,0.0,0.0,2.0,28.0,4.0,2.0,0.0,0.1451852619647979,-7.868398189544678
KFWWSDHUPLWRKI-UHFFFAOYSA-N,KFWWSDHUPLWRKI,C[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch3,-5.221312522888184,0.252093642950058,3.569833755493164,2.872943639755249,1.838262677192688,1.0529605150222778,1.0,1.0,0.5454545617103577,0.0,2.302577257156372,0.0,0.0,1.4584355354309082,0.7178846001625061,0.0,0.8628778457641602,0.0,0.0,12.0,26.0,1.0,1.0,0.0,0.1291585713624954,-5.221312522888184
KGGIUPKJYCTCMC-UHFFFAOYSA-N,KGGIUPKJYCTCMC,O=C(NNc1c(Cl)cccc1Cl)c1cccs1,geom_drugs,True,batch3,-6.007759094238281,0.3311745226383209,1.4505451917648315,3.02055025100708,2.45235824584961,0.7880143523216248,1.0,1.0,0.9411764740943908,1.0,2.0683915615081787,0.0,0.0,2.864572048187256,0.0,0.0,0.5874215960502625,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.1717551797628402,-6.007759094238281
KGLVKZKEMQNUEJ-UHFFFAOYSA-N,KGLVKZKEMQNUEJ,Cc1ccc(-c2cnc3n2CCCCC3)cc1,geom_drugs,True,batch3,-6.2276692390441895,0.3427856266498565,2.8935110569000244,2.231739044189453,2.3076603412628174,0.8071684837341309,1.0,1.0,0.7647058963775635,1.0,2.067558765411377,0.0,0.0571710616350173,5.365863800048828,0.6101240515708923,0.1847104579210281,0.2788286805152893,0.0,0.0,5.0,20.0,2.0,0.0,0.0,0.1254725307226181,-6.2276692390441895
KGTVGOAEWDYWLH-UHFFFAOYSA-N,KGTVGOAEWDYWLH,O=[N+]([O-])c1cccc(N2Cc3ccccc3C2)c1,geom_drugs,True,batch3,-6.203510761260986,0.3565198183059692,3.1603646278381348,3.357834577560425,1.2964948415756226,0.7683727741241455,1.0,1.0,0.6666666865348816,0.0,2.3706934452056885,0.0,0.0,5.154486179351807,0.5804879665374756,0.0,0.506392240524292,0.0,0.0,7.0,21.0,1.0,1.0,0.0,0.1172005161643028,-6.203510761260986
KHBMBTFVUHNFTA-UHFFFAOYSA-N,KHBMBTFVUHNFTA,O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccncc1,geom_drugs,True,batch3,-6.126708507537842,0.2840214371681213,3.8801658153533936,4.31908655166626,1.0890653133392334,0.8244301080703735,0.9073760509490968,0.8199369311332703,0.6000000238418579,1.0,1.85864007472992,0.0,0.0041695851832628,2.220887899398804,0.0,0.0105976145714521,0.5359675884246826,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.2608540952205658,-6.126708507537842
KHJJAYIZQBZPRW-UHFFFAOYSA-N,KHJJAYIZQBZPRW,COC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1,geom_drugs,True,batch3,-6.231942653656006,0.3839276432991028,0.7898775339126587,1.5505472421646118,3.348151683807373,0.759311854839325,1.0,1.0,0.8823529481887817,0.0,2.383375406265259,0.0,0.0447612255811691,3.607616186141968,0.6468602418899536,0.0466596595942974,0.2042248547077179,1.0,0.9175869226455688,4.0,15.0,3.0,1.0,0.0,0.1505637466907501,-6.231942653656006
KHVAUIFUZBDNIQ-UHFFFAOYSA-N,KHVAUIFUZBDNIQ,Cc1ccccc1NC(=S)NCc1cccs1,geom_drugs,True,batch3,-5.799505710601807,0.3096202313899994,1.663321018218994,3.1620914936065674,2.4672305583953857,0.8333763480186462,1.0,1.0,0.8235294222831726,0.0,2.13136625289917,0.0,0.0,3.4696133136749268,0.0,0.0,0.8313405513763428,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.2128503918647766,-5.799505710601807
KHXJIMUYAWIMRC-UHFFFAOYSA-N,KHXJIMUYAWIMRC,O=S(=O)(c1cccs1)N1CCc2ccccc2C1,geom_drugs,True,batch3,-5.995593070983887,0.3086321055889129,1.5700268745422363,1.2068514823913574,2.433414459228516,0.8349820971488953,1.0,0.8973469734191895,0.7777777910232544,0.0,2.333890199661255,0.0,0.0,1.0392738580703735,0.8061022758483887,0.0,1.0,0.0,0.0,2.0,18.0,3.0,0.0,0.0,0.1994421631097793,-5.995593070983887
KICKXEMYHMNFNX-UHFFFAOYSA-N,KICKXEMYHMNFNX,CC1=CC(C)(C)NC(=O)N1c1ccc(C)cc1,geom_drugs,True,batch3,-7.504415512084961,0.3378683030605316,0.2368811219930648,1.861141800880432,3.386143922805786,0.8144516348838806,1.0,1.0,0.9411764740943908,0.0,2.280165672302246,0.0,0.0353169105947017,2.2354860305786133,0.1462277919054031,0.0445643290877342,0.6885000467300415,1.0,0.4287438988685608,9.0,25.0,3.0,1.0,0.0,0.1876254379749298,-7.504415512084961
KINMECCWKMLXSW-UHFFFAOYSA-N,KINMECCWKMLXSW,C#CC(C)OC(=O)Nc1cnccc1C(F)(F)F,geom_drugs,True,batch3,-3.665229558944702,0.3466959297657013,3.6560468673706055,4.848536014556885,2.532752513885498,0.7431111335754395,0.8712496161460876,0.6719930768013,0.5555555820465088,0.0,2.494342803955078,0.0,0.004467234481126,5.306808471679688,0.0,0.0271011777222156,0.1512013524770736,0.0,0.0,4.0,13.0,3.0,1.0,0.0,0.1550875753164291,-3.665229558944702
KIPRTQNWIXZVKX-UHFFFAOYSA-N,KIPRTQNWIXZVKX,FC(F)(F)c1ccc(C2NCCc3sccc32)cc1,geom_drugs,True,batch3,-6.614870071411133,0.3122983574867248,2.839034080505371,2.0700137615203857,1.6529864072799685,0.8271827697753906,0.9974725842475892,0.9715290665626526,0.6315789222717285,2.0,1.9275387525558472,0.0,0.0431297980248928,2.7427148818969727,0.1738986819982528,0.0908889696002006,0.7018558382987976,0.0,0.0,4.0,17.0,0.0,1.0,0.0,0.1322622299194336,-6.614870071411133
KJBFKFRLLIRLTK-UHFFFAOYSA-N,KJBFKFRLLIRLTK,O=C(Nc1ccccc1)N1CCCC1c1cccs1,geom_drugs,True,batch3,-4.678072452545166,0.2937010824680328,2.368295192718506,3.5270755290985107,2.5805015563964844,0.8819211721420288,1.0,0.9970521926879884,0.6842105388641357,0.0,2.322675943374634,0.0,0.0211226735264062,3.22577166557312,0.0,0.0422523617744445,0.7473780512809753,0.0,0.0,4.0,19.0,3.0,0.0,0.0,0.129310131072998,-4.678072452545166
KJDWEDCXDHPTEP-UHFFFAOYSA-N,KJDWEDCXDHPTEP,Nc1ccnc(C(F)(F)F)c1C(=O)c1ccccc1,geom_drugs,True,batch3,-5.256062030792236,0.3301812708377838,3.980654001235962,2.756007432937622,1.5043364763259888,0.7712114453315735,0.9369208812713624,0.7935730814933777,0.5789473652839661,1.0,1.7642507553100586,0.0,0.0037529044784605,5.27944278717041,0.7904355525970459,0.0110623827204108,0.8022078275680542,0.0,0.0,7.0,14.0,2.0,1.0,0.0,0.1924247741699218,-5.256062030792236
KJHGRSFROPLPID-UHFFFAOYSA-N,KJHGRSFROPLPID,S=C(Nc1ccccc1)Nc1ccc(Br)cc1,geom_drugs,True,batch3,-5.325610160827637,0.2813193500041961,3.8716986179351807,4.921267986297607,2.6338236331939697,0.8163440823554993,0.8825435638427734,0.6460495591163635,0.5882353186607361,1.0,1.7899645566940308,0.0,0.0,4.577717781066895,0.0,0.0,0.3126603364944458,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.4169513583183288,-5.325610160827637
KJITWECAJBMTAD-UHFFFAOYSA-N,KJITWECAJBMTAD,O=C1CSC(c2cccc(F)c2)N1c1ccc(O)cc1,geom_drugs,True,batch3,-4.873723030090332,0.2370451837778091,4.488204479217529,5.70311975479126,2.2939770221710205,0.8670967817306519,0.7842796444892883,0.6967204213142395,0.449999988079071,0.0,2.4556427001953125,0.0,0.0,10.154820442199709,0.0,0.0,0.5135229229927063,0.0,0.0,1.0,13.0,0.0,0.0,0.0,0.2186473309993744,-4.873723030090332
KJQJURVUUIMKRO-UHFFFAOYSA-N,KJQJURVUUIMKRO,CNC(=O)CN1C(=O)c2cccc3cccc1c23,geom_drugs,True,batch3,-5.082109928131104,0.3535611033439636,3.9765028953552246,4.005449771881104,1.0193307399749756,0.7659928202629089,0.9805635213851928,0.7198113203048706,0.6666666865348816,0.0,2.287850379943848,0.0,0.0,4.18324089050293,0.2763489186763763,0.0,1.0,0.0,0.0,4.0,13.0,4.0,1.0,0.0,0.14581398665905,-5.082109928131104
KJQNTRAJCGCQSE-UHFFFAOYSA-N,KJQNTRAJCGCQSE,ONC(=Nc1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch3,-5.448253631591797,0.3543143570423126,2.6685383319854736,3.0136148929595947,1.5877834558486938,0.7686021327972412,1.0,0.8811323046684265,0.7058823704719543,1.0,1.9750860929489136,0.0,0.0177274700254201,5.753331184387207,0.0,0.1809349656105041,0.6411199569702148,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.136754110455513,-5.448253631591797
KJXMTKNZTBVNTC-UHFFFAOYSA-N,KJXMTKNZTBVNTC,Nc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1,geom_drugs,True,batch3,-5.939400672912598,0.3566699624061584,2.6625125408172607,2.0475542545318604,2.5325915813446045,0.757648766040802,1.0,0.9703129529953004,0.7222222089767456,1.0,1.85328471660614,0.0,0.0034314226359128,5.459541320800781,0.5217111706733704,0.012297018431127,0.313458651304245,0.0,0.0,1.0,16.0,2.0,1.0,0.0,0.1078883484005928,-5.939400672912598
KKCWCZUGKXYTNF-UHFFFAOYSA-N,KKCWCZUGKXYTNF,COc1cnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O,geom_drugs,True,batch3,-5.410300731658936,0.3600042760372162,3.1824731826782227,3.9794516563415527,2.126688003540039,0.7641863822937012,1.0,0.7457547783851624,0.6315789222717285,0.0,2.2973008155822754,0.0,0.0003053535183425,7.005409240722656,0.3016084432601928,0.0114044025540351,0.7563488483428955,0.0,0.0,3.0,14.0,4.0,2.0,0.0,0.0974028930068016,-5.410300731658936
KKFXQNANRDHAHK-UHFFFAOYSA-N,KKFXQNANRDHAHK,CC(=O)N1CCN=C1SCc1cccc(Cl)c1,geom_drugs,True,batch3,-5.206637859344482,0.3331568539142608,1.5687799453735352,3.020005226135254,2.3881540298461914,0.8210465908050537,1.0,1.0,0.8823529481887817,1.0,2.007312297821045,0.0,0.0569587647914886,4.536265850067139,0.3247028887271881,0.0890082642436027,1.0,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.1295942664146423,-5.206637859344482
KKUQCSKFYZAODQ-UHFFFAOYSA-N,KKUQCSKFYZAODQ,Clc1ccccc1CSc1cn2c(n1)CCC2,geom_drugs,True,batch3,-6.873844623565674,0.4103420376777649,0.7871812582015991,2.2584614753723145,3.340620517730713,0.8128745555877686,1.0,0.9808375239372252,0.8235294222831726,0.0,2.1766507625579834,0.0,0.1939562559127807,3.368961811065674,0.5582685470581055,0.1953454762697219,1.0,0.0,0.0,3.0,17.0,2.0,0.0,0.0,0.1590805947780609,-6.873844623565674
KKYFMJUEKBLGHW-UHFFFAOYSA-O,KKYFMJUEKBLGHW,CC12CC3CC(C)(C1)CC(C[NH+]1CCOCC1)(C3)C2,geom_drugs,True,batch3,-6.443418979644775,0.2875683009624481,2.489109992980957,1.4417426586151123,2.172173023223877,0.9930322766304016,1.0,1.0,0.7368420958518982,0.0,2.186614751815796,0.0,0.0691306665539741,2.848153114318848,0.9202463626861572,0.0713036507368087,1.0,1.0,0.7285673022270203,21.0,34.0,1.0,2.0,0.0,0.2781761288642883,-6.443418979644775
KLBANMXKJPIDCF-NRFANRHFSA-O,KLBANMXKJPIDCF,Cn1c2c(c3ccccc31)CC[NH+]1CCC[C@]21c1ccccc1,geom_drugs,True,batch3,-4.851354122161865,0.2455902248620987,4.978063583374023,4.92535924911499,0.5135183334350586,1.059211492538452,0.8331938982009888,0.7457547783851624,0.3913043439388275,0.0,2.226657152175904,0.0,0.0787716954946518,4.394702911376953,0.4532417356967926,0.1125483065843582,1.0,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.1929431110620498,-4.851354122161865
KLLZENCHIRYFEH-UHFFFAOYSA-N,KLLZENCHIRYFEH,CC12CN3CN(C1)CC(c1ccccc1)(C3)C2=O,geom_drugs,True,batch3,-6.268195629119873,0.3497032821178436,1.015300154685974,2.5478062629699707,2.7969536781311035,0.8218781352043152,1.0,1.0,1.0,0.0,2.3434553146362305,0.0,0.072729542851448,3.610135316848755,0.0,0.1517064720392227,0.2173912674188614,0.0,0.0,12.0,29.0,3.0,1.0,0.0,0.242900475859642,-6.268195629119873
KLMULHKUMZKNJD-WZVUWSIYSA-N,KLMULHKUMZKNJD,C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(O)C[C@@H]12,geom_drugs,True,batch3,-5.470794200897217,0.3325296938419342,3.2438619136810303,4.077591896057129,1.7891710996627808,0.8096057176589966,1.0,0.9711086750030518,0.7222222089767456,0.0,2.218201160430908,0.0,0.0159800294786691,1.96871817111969,0.1637942641973495,0.0466886311769485,1.0,0.0,0.0,5.0,19.0,3.0,1.0,0.0450000017881393,0.2096690088510513,-5.470794200897217
KMAVVPHOTMNZLL-UHFFFAOYSA-N,KMAVVPHOTMNZLL,c1cc2c3c(cccc3c1)NC1(CCCCC1)N2,geom_drugs,True,batch3,-5.843451023101807,0.283261626958847,4.307684898376465,4.812514781951904,1.6063129901885986,0.8239713311195374,0.9506452083587646,0.7757669687271118,0.5,2.0,1.7689129114151,0.0,0.0,5.061552047729492,0.0,0.0,0.4019008874893188,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1135507598519325,-5.843451023101807
KMMBFOWGSLJXFZ-UHFFFAOYSA-N,KMMBFOWGSLJXFZ,O=C(Cc1c(F)cccc1Cl)NC1=NCCS1,geom_drugs,True,batch3,-6.241118431091309,0.3403676450252533,1.061885952949524,2.4024620056152344,3.042651891708374,0.7761433720588684,1.0,1.0,1.0,1.0,2.0046818256378174,0.0,0.0,1.7464444637298584,0.4822556972503662,0.0,1.0,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.154293343424797,-6.241118431091309
KNGBLBDKBOVJCL-UHFFFAOYSA-N,KNGBLBDKBOVJCL,S=C1NC2(CCCCCC2)N=C1c1ccccc1,geom_drugs,True,batch3,-6.338082313537598,0.2878531217575073,3.0518596172332764,2.056172132492065,1.3985155820846558,0.873691737651825,1.0,1.0,0.6666666865348816,0.0,2.113086700439453,0.0,0.0,3.5896637439727783,0.2634506821632385,0.0,0.3804665505886078,0.0,0.0,9.0,24.0,2.0,1.0,0.0,0.130686417222023,-6.338082313537598
KNPBURMDMGVYAM-UHFFFAOYSA-N,KNPBURMDMGVYAM,Cc1[nH]c2ccc(C(=O)N3CCCC3)cc2c1C,geom_drugs,True,batch3,-6.476138591766357,0.3056244552135467,1.5560314655303955,3.076998949050904,2.619724750518799,0.8399713039398193,1.0,1.0,0.8333333134651184,0.0,2.205052614212036,0.0,0.0,2.547906398773194,0.0,0.0,0.5715478658676147,0.0,0.0,3.0,25.0,2.0,1.0,0.0,0.1671187281608581,-6.476138591766357
KNXCLNKNFBBTHH-UHFFFAOYSA-N,KNXCLNKNFBBTHH,Cc1ccc2[nH]c(C(=O)N3CCOCC3)cc2c1,geom_drugs,True,batch3,-6.306258201599121,0.3141160011291504,1.9629935026168823,3.333390235900879,2.4080939292907715,0.8113548159599304,1.0,0.9711086750030518,0.7777777910232544,1.0,1.888543963432312,0.0,0.0,1.5628104209899902,0.5265557169914246,0.0,0.5952656269073486,0.0,0.0,8.0,19.0,4.0,3.0,0.0,0.1605368852615356,-6.306258201599121
KOKFXPFIJLSBNY-WYMLVPIESA-N,KOKFXPFIJLSBNY,Cc1cs/c(=N/C(=S)Nc2ccccc2)n1C,geom_drugs,True,batch3,-6.069095134735107,0.3408798277378082,2.417351245880127,3.455458402633667,2.596903085708618,0.8187527060508728,1.0,0.7238799929618835,0.7058823704719543,1.0,1.8506165742874143,0.0,0.0707187876105308,2.000544548034668,0.3102739751338959,0.1013302206993103,0.458269715309143,0.0,0.0,7.0,15.0,3.0,1.0,0.0,0.1943829804658889,-6.069095134735107
KOOHZTIQNWRPSE-UHFFFAOYSA-N,KOOHZTIQNWRPSE,S=C(Nc1ccccc1)Nc1cccc(Br)c1,geom_drugs,True,batch3,-5.09310245513916,0.2872800529003143,3.67399787902832,4.462745189666748,1.6109771728515625,0.8171182870864868,0.9084870219230652,0.6460495591163635,0.5882353186607361,1.0,1.965990662574768,0.0,0.0,4.326359272003174,0.2394663840532302,0.0,1.0,0.0,0.0,4.0,12.0,2.0,2.0,0.0,0.3559545874595642,-5.09310245513916
KOTNHDSILDFHSU-UHFFFAOYSA-N,KOTNHDSILDFHSU,CC(C)(C)N1NC(=O)Nc2ccccc2C1=O,geom_drugs,True,batch3,-5.803745746612549,0.3598628044128418,3.028926372528076,2.104356050491333,1.887281894683838,0.7698637843132019,0.9861504435539246,0.6938678622245789,0.7058823704719543,1.0,1.923304438591004,0.0,0.0399833284318447,3.486658334732056,0.7199886441230774,0.040813211351633,0.6614676713943481,1.0,0.3723737895488739,6.0,12.0,4.0,1.0,0.019200000911951,0.4022852182388305,-5.803745746612549
KOUZXSJKYSEQBE-XFXZXTDPSA-N,KOUZXSJKYSEQBE,O=C1Nc2ccccc2/C1=C/c1ccccc1F,geom_drugs,True,batch3,-8.011242866516113,0.3601988852024078,1.722034215927124,3.063490152359009,2.647789239883423,0.7513691782951355,1.0,1.0,0.8888888955116272,1.0,1.8991539478302,0.0,0.0,3.1623752117156982,0.5108588933944702,0.0,1.0,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.2801909744739532,-8.011242866516113
KOYPMFDJDZCEPA-UHFFFAOYSA-N,KOYPMFDJDZCEPA,Cc1ccc2c(c1)c1c(n2C)C(C(N)=O)CCC1,geom_drugs,True,batch3,-5.639870643615723,0.302798330783844,4.294741630554199,5.112101078033447,1.736729860305786,0.8366451859474182,0.9807174205780028,0.9192217588424684,0.6111111044883728,0.0,2.189660787582397,0.0,0.0,8.286084175109863,0.0007814639247953,0.0,0.052164576947689,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.1538759469985962,-5.639870643615723
KPIHBFZKLAQJQR-UHFFFAOYSA-N,KPIHBFZKLAQJQR,O=C1CC(c2ccc(F)cc2)c2cc3c(cc2N1)CCC3,geom_drugs,True,batch3,-6.402730941772461,0.2634705007076263,3.6508572101593018,3.856438875198364,1.3972402811050415,0.9105089902877808,1.0,1.0,0.5714285969734192,1.0,2.058724164962769,0.0,0.0,5.835433006286621,0.221788078546524,0.0,0.4200406968593597,0.0,0.0,9.0,19.0,1.0,1.0,0.0,0.1461826413869857,-6.402730941772461
KPJXVODWPNPRQB-UHFFFAOYSA-N,KPJXVODWPNPRQB,O=c1[nH]c2c(s1)C(c1ccccc1)C1C3CCC(C3)C1S2,geom_drugs,True,batch3,-3.968332052230835,0.1256451904773712,5.45212459564209,5.932659149169922,1.0991606712341309,0.969777762889862,0.4521922767162323,0.2212852239608764,0.2857142984867096,1.0,1.9885778427124023,0.0,0.0289254337549209,3.20896577835083,0.0,0.0578520335257053,0.498949259519577,0.0,0.0,2.0,3.0,2.0,1.0,0.0,0.1424386501312255,-3.968332052230835
KPRULUUQVULGSG-UHFFFAOYSA-N,KPRULUUQVULGSG,O=C(Nc1cccs1)Nc1ccc(F)cc1F,geom_drugs,True,batch3,-5.802896976470947,0.4098312854766845,0.1517894864082336,1.6601136922836304,3.3499906063079834,0.715354859828949,1.0,0.9427330493927002,0.9411764740943908,0.0,2.318999052047729,0.0,0.0245110262185335,1.776903510093689,0.4523298144340515,0.0406672842800617,1.0,0.0,0.0,1.0,16.0,3.0,1.0,0.0,0.428954929113388,-5.802896976470947
KQEPIRKXSUIUTH-HNNXBMFYSA-N,KQEPIRKXSUIUTH,O=C1CS[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N1,geom_drugs,True,batch3,-5.116442680358887,0.2047291100025177,4.625844955444336,3.506593704223633,1.0204843282699585,0.9257347583770752,0.7432174682617188,0.6817218661308289,0.449999988079071,0.0,2.255542278289795,0.0,0.0,5.071670055389404,0.5145226120948792,0.0,0.2071681022644043,0.0,0.0,6.0,11.0,1.0,1.0,0.0,0.1916905641555786,-5.116442680358887
KQEPIRKXSUIUTH-UHFFFAOYSA-N,KQEPIRKXSUIUTH,O=C1CSC(c2ccccc2Cl)c2cc(Cl)ccc2N1,geom_drugs,True,batch3,-5.116442680358887,0.2046037465333938,4.625844955444336,3.506593704223633,1.0204843282699585,0.9261935353279114,0.7432174682617188,0.6817218661308289,0.449999988079071,0.0,2.255542278289795,0.0,0.0,5.071670055389404,0.5145226120948792,0.0,0.2071681022644043,0.0,0.0,6.0,11.0,1.0,1.0,0.0,0.1916905641555786,-5.116442680358887
KQKOKVATHPMBGT-UHFFFAOYSA-N,KQKOKVATHPMBGT,COc1ccccc1NC1(C#N)CCCCC1,geom_drugs,True,batch3,-5.411517143249512,0.3199061751365661,2.737062931060791,4.076150417327881,2.427082061767578,0.8174910545349121,1.0,1.0,0.7058823704719543,0.0,2.3892853260040283,0.0,0.0,4.149396896362305,0.0,0.0,0.1795067489147186,0.0,0.0,7.0,21.0,2.0,0.0,0.0,0.126595064997673,-5.411517143249512
KQOGHJUNYNFRTN-UHFFFAOYSA-N,KQOGHJUNYNFRTN,CC1(C)CC(N2CCCCC2)=CC(=[N+]2CCCCC2)C1,geom_drugs,True,batch3,-5.305943965911865,0.251771330833435,3.8423259258270255,4.102154731750488,1.077636480331421,1.0611900091171265,1.0,1.0,0.5,0.0,2.4790525436401367,0.0,0.0,3.516684532165528,0.5049589276313782,0.0,1.0,0.0,0.0,5.0,22.0,1.0,2.0,0.0,0.1222685277462005,-5.305943965911865
KQQZSYBNSQPKFA-UHFFFAOYSA-N,KQQZSYBNSQPKFA,CCCN1C(=O)C(NC(C)=O)c2ccccc21,geom_drugs,True,batch3,-5.3654303550720215,0.295645534992218,4.11095142364502,4.578155994415283,1.335648536682129,0.7915985584259033,0.8687461018562317,0.7198113203048706,0.5882353186607361,1.0,1.833844423294068,0.0,0.0,4.576992511749268,0.4789602756500244,0.0,0.9428747296333312,0.0,0.0,2.0,13.0,2.0,2.0,0.0,0.2707276940345764,-5.3654303550720215
KQVCPEMIEXGLFR-UHFFFAOYSA-N,KQVCPEMIEXGLFR,Cc1c(-c2cccs2)[n+](=O)c2c(n1[O-])CCC2,geom_drugs,True,batch3,-4.706239700317383,0.3368832767009735,3.947934865951538,2.8544483184814453,1.1599719524383545,0.7665950059890747,0.7513079643249512,0.5463443398475647,0.529411792755127,0.0,2.2822933197021484,0.0,0.0913722291588783,3.966943502426148,0.8249138593673706,0.1058467403054237,0.5951095223426819,0.0,0.0,3.0,10.0,2.0,1.0,0.0,0.2148098647594452,-4.706239700317383
KQWPYXBWZWLRMZ-UHFFFAOYSA-N,KQWPYXBWZWLRMZ,Cc1ccc2[nH]c3c(c2c1)CCCC3C(N)=O,geom_drugs,True,batch3,-7.118581771850586,0.3318575918674469,2.9870784282684326,4.021123886108398,2.1600325107574463,0.7742509245872498,1.0,0.9711086750030518,0.6470588445663452,2.0,1.953083753585816,0.0,0.0,5.872700214385986,0.372258573770523,0.0,1.0,0.0,0.0,6.0,19.0,1.0,2.0,0.0,0.1408726274967193,-7.118581771850586
KRDFUNCTNHRIKU-UHFFFAOYSA-N,KRDFUNCTNHRIKU,Cc1ccccc1C1NC(=O)c2ccccc2O1,geom_drugs,True,batch3,-6.535962104797363,0.3455801606178283,1.5407794713974,3.006441593170166,2.6211445331573486,0.7822795510292053,1.0,1.0,0.8888888955116272,0.0,2.2304799556732178,0.0,0.0,2.0971434116363525,0.2348444759845733,0.0,0.493504136800766,0.0,0.0,2.0,21.0,3.0,2.0,0.0,0.2213677167892456,-6.535962104797363
KRMDCWKBEZIMAB-UHFFFAOYSA-O,KRMDCWKBEZIMAB,C[NH+](C)CCC=C1c2ccccc2CCc2ccccc21,geom_drugs,True,batch3,-4.880648612976074,0.3068678379058838,3.8716516494750977,3.0598607063293457,1.4685271978378296,1.0305663347244265,0.9929835200309752,0.9929835200309752,0.523809552192688,0.0,2.194931983947754,0.0,0.1230492070317268,3.804176092147827,0.9354023933410645,0.1348066478967666,1.0,1.0,0.353263258934021,10.0,17.0,0.0,1.0,0.0,0.1722673028707504,-4.880648612976074
KRRQMNKTLOKWBN-UHFFFAOYSA-N,KRRQMNKTLOKWBN,CN1c2ccccc2N(C)C1(C)c1ccccc1,geom_drugs,True,batch3,-7.782179355621338,0.3011640012264251,0.168829008936882,1.895459532737732,3.292132377624512,0.8476845622062683,1.0,1.0,1.0,0.0,2.145482301712036,0.0,0.0,2.533842086791992,0.0,0.0,0.7498593926429749,0.0,0.0,7.0,33.0,2.0,2.0,0.0,0.2647998929023742,-7.782179355621338
KRVMLPUDAOWOGN-UHFFFAOYSA-N,KRVMLPUDAOWOGN,COc1ccc2[nH]cc(C3=CCNCC3)c2c1,geom_drugs,True,batch3,-6.849555015563965,0.3392374813556671,3.119816541671753,4.17287015914917,2.376906633377075,0.7778351306915283,1.0,0.8932783007621765,0.7058823704719543,1.0,1.713750243186951,0.0,0.0004369783855509,7.743278503417969,0.2019758522510528,0.1522647142410278,0.9612442851066588,0.0,0.0,4.0,16.0,2.0,2.0,0.0,0.168695867061615,-6.849555015563965
KRVRTVYQCMLYKV-UHFFFAOYSA-N,KRVRTVYQCMLYKV,CSc1ccc(C(=S)N2CCCCCC2)cc1,geom_drugs,True,batch3,-4.864567756652832,0.2722063362598419,3.602799415588379,4.641176700592041,2.6341629028320312,0.8947383761405945,0.9727602005004884,0.7976417541503906,0.5882353186607361,0.0,2.182009696960449,0.0,0.0,4.926146507263184,0.2729241549968719,0.0,0.7579997181892395,0.0,0.0,2.0,15.0,0.0,0.0,0.0,0.1283986419439315,-4.864567756652832
KRWGOVNOOCVRAK-UHFFFAOYSA-N,KRWGOVNOOCVRAK,Cc1ncoc1C(=O)NCc1ccccc1Cl,geom_drugs,True,batch3,-6.214486598968506,0.3588791191577911,0.7902410626411438,1.451368808746338,2.9827651977539062,0.7654193639755249,1.0,1.0,0.9411764740943908,0.0,2.361157894134521,0.0,0.0,2.177069664001465,0.270151674747467,0.0,1.0,0.0,0.0,3.0,20.0,4.0,2.0,0.0,0.178558349609375,-6.214486598968506
KRWMDOOKRDVCKN-UHFFFAOYSA-N,KRWMDOOKRDVCKN,CC1CN(c2ccnc3cc(Cl)ccc23)CC(C)O1,geom_drugs,True,batch3,-4.487941741943359,0.24878790974617,4.661965847015381,4.943239688873291,0.9286033511161804,0.8939641714096069,0.8429226875305176,0.7554835677146912,0.5263158082962036,1.0,1.746342420578003,0.0,0.0416568219661712,4.858107089996338,0.0,0.1656607836484909,0.7905491590499878,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1516870558261871,-4.487941741943359
KSFKCTVTBITYBW-UHFFFAOYSA-N,KSFKCTVTBITYBW,O=C(NC(=S)N1CCCC1)c1ccccc1Cl,geom_drugs,True,batch3,-5.360530376434326,0.28472900390625,3.374347686767578,4.630915641784668,2.783803701400757,0.8144516348838806,0.85101318359375,0.7076653242111206,0.5882353186607361,0.0,2.2428975105285645,0.0,0.0,3.931151866912842,0.2840005457401275,0.0,0.5814274549484253,0.0,0.0,2.0,12.0,2.0,0.0,0.0,1.0,-5.360530376434326
KSTMIUZGZUTXPS-UHFFFAOYSA-N,KSTMIUZGZUTXPS,CC1CCN(c2ccc(C(F)(F)F)cc2N)CC1,geom_drugs,True,batch3,-6.741827011108398,0.3178028166294098,2.029737949371338,3.4123871326446533,2.305446147918701,0.8231971263885498,1.0,1.0,0.7777777910232544,0.0,2.337704658508301,0.0,0.0037685779388993,5.320492744445801,0.4689724743366241,0.011597853153944,0.7625976800918579,0.0,0.0,7.0,26.0,2.0,2.0,0.0,0.1980353593826294,-6.741827011108398
KTEJXQZOPSYVJS-UHFFFAOYSA-N,KTEJXQZOPSYVJS,S=C(Nc1cccnc1)N1CCc2ccccc21,geom_drugs,True,batch3,-4.859415531158447,0.2634256482124328,3.815796375274658,4.673970699310303,2.786007642745972,0.8155412077903748,0.8087818026542664,0.5722878575325012,0.5,1.0,2.030719041824341,0.0,0.0,4.891858577728272,0.128870889544487,0.0,0.919203281402588,0.0,0.0,4.0,11.0,2.0,1.0,0.0,0.1753363907337188,-4.859415531158447
KTGDBOSVPWIRTE-UHFFFAOYSA-N,KTGDBOSVPWIRTE,Cc1cc(C)c2c(c1)OC(O)(C(F)F)CC2=O,geom_drugs,True,batch3,-6.50337553024292,0.379347413778305,0.8261027336120605,1.1412897109985352,3.102791786193848,0.7295483946800232,1.0,1.0,0.9411764740943908,1.0,2.2395825386047363,0.0,0.0035723866894841,2.770215511322021,0.0961912125349044,0.0074824462644755,0.5181662440299988,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.2944618463516235,-6.50337553024292
KTMXYVWQDZLZAI-UHFFFAOYSA-N,KTMXYVWQDZLZAI,N/C(=N/O)C(c1ccccc1)c1ccccc1,geom_drugs,True,batch3,-5.50689697265625,0.3694230914115906,3.7450454235076895,2.882240295410156,1.1187702417373655,0.7763727307319641,0.9328991174697876,0.8195165395736694,0.5882353186607361,2.0,1.8652634620666504,0.0,0.1244685724377632,3.813323497772217,0.9331875443458556,0.1367418318986892,0.9983364343643188,1.0,0.9355085492134094,8.0,15.0,1.0,2.0,0.0,0.2936893701553345,-5.50689697265625
KTMZVNFEULYZQH-UHFFFAOYSA-N,KTMZVNFEULYZQH,c1cc2c(cc1-c1cnc3n1CCC3)OCCO2,geom_drugs,True,batch3,-6.717649459838867,0.3508381843566894,1.8419058322906487,3.222368001937866,2.610284805297852,0.7766594886779785,1.0,1.0,0.7777777910232544,0.0,2.3201913833618164,0.0,0.0019463750068098,7.152253150939941,0.10594242811203,0.193290114402771,0.2490931302309036,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.1516174226999282,-6.717649459838867
KTRMOHGEUZMGAM-UHFFFAOYSA-O,KTRMOHGEUZMGAM,CC1(C)Cc2[nH]c3ccccc3c2C(C)(C)[NH2+]1,geom_drugs,True,batch3,-6.764023780822754,0.3299061357975006,1.295312762260437,1.4634124040603638,3.0014748573303223,0.8384802937507629,1.0,1.0,0.9411764740943908,0.0,2.1318883895874023,0.0,0.0519840307533741,2.942391872406006,0.0,0.1057073250412941,0.8198010325431824,0.0,0.0,13.0,30.0,2.0,1.0,0.0,0.1726893484592437,-6.764023780822754
KTZHDOBEYCEISF-UHFFFAOYSA-N,KTZHDOBEYCEISF,COc1ccc(C2=CSC3=NCCN23)cc1Cl,geom_drugs,True,batch3,-6.229725360870361,0.3505218029022217,2.250373601913452,3.5934395790100098,2.410001754760742,0.7842867374420166,1.0,1.0,0.7647058963775635,0.0,2.1900768280029297,0.0,0.0144259855151176,6.08706521987915,0.3864229023456573,0.115910418331623,0.5710859298706055,0.0,0.0,7.0,19.0,2.0,1.0,0.0,0.1449963152408599,-6.229725360870361
KUHLLNGQADNYIC-UHFFFAOYSA-N,KUHLLNGQADNYIC,O=C(Nc1ccccc1C1CC1)c1cccs1,geom_drugs,True,batch3,-4.396200180053711,0.3108947277069092,3.167937994003296,2.2573952674865723,1.732019066810608,0.787383496761322,0.8769566416740417,0.6460495591163635,0.5882353186607361,0.0,2.3851613998413086,0.0,0.0,1.7102700471878052,0.5710986256599426,0.0,0.6266317963600159,0.0,0.0,1.0,12.0,2.0,1.0,0.0,0.1249797940254211,-4.396200180053711
KUMMFXRVHNGDJZ-UHFFFAOYSA-N,KUMMFXRVHNGDJZ,Nc1c(N2CCCC2)c2ccccc2oc1=O,geom_drugs,True,batch3,-4.514815330505371,0.2766709625720978,5.423750400543213,5.757594585418701,1.063791036605835,0.7516846060752869,0.6637956500053406,0.6022999882698059,0.3529411852359772,1.0,1.998863220214844,0.0,0.0017293102573603,6.836298942565918,0.4228157699108124,0.0471526570618152,0.2895551323890686,0.0,0.0,3.0,14.0,1.0,2.0,0.0,0.174013465642929,-4.514815330505371
KUUGMXCJRRKTQC-UHFFFAOYSA-N,KUUGMXCJRRKTQC,FC(F)(F)c1cccc(CN2CCCCCC2)c1,geom_drugs,True,batch3,-5.564608573913574,0.3120172023773193,2.7415366172790527,3.892269134521485,2.843683242797852,0.8411469459533691,1.0,1.0,0.6666666865348816,0.0,2.43048357963562,0.0,0.015750054270029,4.866461277008057,0.0,0.0630711913108825,0.1885577589273452,0.0,0.0,9.0,28.0,1.0,1.0,0.0,0.1464400291442871,-5.564608573913574
KUUJNADZSJUOQR-UHFFFAOYSA-N,KUUJNADZSJUOQR,CC(C)(C)C(=O)Nc1c(Cl)cccc1OC(F)(F)F,geom_drugs,True,batch3,-4.7110748291015625,0.2028236240148544,4.706751823425293,5.046227931976318,0.8391566872596741,0.8522437214851379,0.6901125907897949,0.5727081894874573,0.5263158082962036,2.0,2.013395071029663,0.0,0.0036853235214948,3.3848254680633545,0.0,0.0074338628910481,0.7262242436408997,0.0,0.0,0.0,10.0,2.0,2.0,0.0,0.2240237593650818,-4.7110748291015625
KUXGAUKKKSACNW-UHFFFAOYSA-N,KUXGAUKKKSACNW,c1ccc2c(c1)NC1(CCCCC1)n1c-2nc2ccccc21,geom_drugs,True,batch3,-5.816717624664307,0.2309080362319946,4.55451250076294,4.778469085693359,1.137494444847107,0.97078138589859,0.9042982459068298,0.6938678622245789,0.5,2.0,1.7176450490951538,0.0,0.0342438444495201,5.109970569610596,0.0,0.1704856008291244,0.5831274390220642,0.0,0.0,5.0,12.0,3.0,1.0,0.0,0.152839720249176,-5.816717624664307
KVEMRXCPHLKNEB-UHFFFAOYSA-N,KVEMRXCPHLKNEB,O=C(Nc1ccncc1)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch3,-5.218038558959961,0.3593842685222626,0.6814078688621521,2.3416998386383057,2.921215057373047,0.7647885084152222,1.0,1.0,0.9411764740943908,0.0,2.2880587577819824,0.0,0.0,2.651949882507324,0.0,0.0,0.261474072933197,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.1739519536495208,-5.218038558959961
KVFFSJYICJDNJK-UHFFFAOYSA-N,KVFFSJYICJDNJK,O=C1CC(c2ccccc2Cl)C2=C(COC2=O)N1,geom_drugs,True,batch3,-4.958383083343506,0.3003966510295868,4.336198329925537,3.577126979827881,1.0947608947753906,0.7706666588783264,0.7674757242202759,0.59416264295578,0.5555555820465088,1.0,1.9187778234481807,0.0,0.030740138143301,1.872530579566956,0.457383781671524,0.0477563962340354,0.8201493620872498,1.0,0.7553675770759583,8.0,10.0,3.0,2.0,0.0,0.1720151156187057,-4.958383083343506
KVFVBTRWHZAXNS-UHFFFAOYSA-N,KVFVBTRWHZAXNS,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S2,geom_drugs,True,batch3,-6.675498008728027,0.3230836391448974,2.273271322250366,1.5817030668258667,2.403174638748169,0.7988243699073792,1.0,0.9670400023460388,0.7647058963775635,1.0,1.9710053205490112,0.0,0.0,3.976352214813232,0.6381734013557434,0.0,0.7626214027404785,0.0,0.0,3.0,17.0,1.0,2.0,0.0,0.1432673037052154,-6.675498008728027
KVMMWTKZVKMMRR-UHFFFAOYSA-O,KVMMWTKZVKMMRR,CN1CCC2(CC1)NC(=O)c1ccccc1[NH2+]2,geom_drugs,True,batch3,-7.560205936431885,0.3463674187660217,1.6004436016082764,2.916468381881714,2.76118803024292,0.7864659428596497,1.0,1.0,0.9411764740943908,0.0,2.2290308475494385,0.0,0.0089121852070093,6.030390739440918,0.2302140146493911,0.1320716291666031,0.4555661976337433,0.0,0.0,9.0,21.0,4.0,3.0,0.0,0.1450826525688171,-7.560205936431885
KVVWQRFOFKASSK-UHFFFAOYSA-N,KVVWQRFOFKASSK,COC(=O)C1(c2ccc(C)cc2)CCCNC1,geom_drugs,True,batch3,-6.470193862915039,0.3476980924606323,1.6091058254241943,1.5755640268325806,2.9010350704193115,0.8278996348381042,1.0,1.0,0.8235294222831726,1.0,2.0580830574035645,0.0,0.0991891101002693,2.815871477127075,0.8505572080612183,0.1029163897037506,0.7151146531105042,1.0,0.998396635055542,11.0,22.0,3.0,2.0,0.0,0.2732647061347961,-6.470193862915039
KVWDHTXUZHCGIO-UHFFFAOYSA-N,KVWDHTXUZHCGIO,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,geom_drugs,True,batch3,-5.3819966316223145,0.2296313643455505,4.2815680503845215,4.952548027038574,1.8222101926803589,1.020387053489685,0.942507803440094,0.7935730814933777,0.5,1.0,1.9367674589157104,0.0,0.000143938275869,8.190515518188477,0.205725222826004,0.1456326395273208,0.474609762430191,0.0,0.0,2.0,14.0,2.0,2.0,0.0,0.2670077979564667,-5.3819966316223145
KVXRLJHLTJKYKB-UHFFFAOYSA-N,KVXRLJHLTJKYKB,Cc1ccc(C2=NCC(=O)Nc3ccc(Br)cc32)cc1,geom_drugs,True,batch3,-4.929554462432861,0.2748858332633972,3.473897695541382,2.765780448913574,1.6231248378753662,0.9062365293502808,1.0,0.94516521692276,0.550000011920929,0.0,2.283315658569336,0.0,0.0,5.74643611907959,0.3442015945911407,0.0,0.2984438240528106,0.0,0.0,4.0,18.0,1.0,0.0,0.0,0.1652255803346634,-4.929554462432861
KWLAFRCMKAMRKK-UHFFFAOYSA-N,KWLAFRCMKAMRKK,Clc1ccc2c(N3CCOCC3)ccnc2c1,geom_drugs,True,batch3,-4.634766578674316,0.3399296700954437,4.084097862243652,3.058741807937622,0.7931585311889648,0.7728745341300964,0.7691609859466553,0.6817218661308289,0.529411792755127,1.0,1.6771979331970217,0.0,0.1215436682105064,4.323868751525879,0.3069452345371246,0.1666746884584427,0.5257652997970581,0.0,0.0,1.0,11.0,1.0,1.0,0.0,0.1912951469421386,-4.634766578674316
KWLSDFLDIVPWKI-UHFFFAOYSA-N,KWLSDFLDIVPWKI,CNC(=O)C(C)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,-6.362157344818115,0.3756779134273529,1.3768548965454102,1.4098085165023804,2.8138885498046875,0.7498207688331604,1.0,1.0,0.8235294222831726,0.0,2.346334934234619,0.0,0.0093930074945092,4.104167461395264,0.6530547142028809,0.0115230036899447,0.2881038784980774,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1697987169027328,-6.362157344818115
KWMAMSYWQBPZDM-JYRVWZFOSA-N,KWMAMSYWQBPZDM,O=C1Nc2ccc(Cl)cc2/C1=C/C1CC=CCC1,geom_drugs,True,batch3,-7.139298915863037,0.3022055029869079,2.066968441009521,3.362950325012207,2.617872476577759,0.8292472958564758,1.0,1.0,0.8333333134651184,1.0,1.8878227472305296,0.0,0.0,3.158214807510376,0.510972797870636,0.0,1.0,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.3051851987838745,-7.139298915863037
KWMIYIVKXATREY-UHFFFAOYSA-N,KWMIYIVKXATREY,NC(=O)C1c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,-5.302832126617432,0.2287791967391967,4.852537631988525,5.665749549865723,1.901476621627808,0.8162007331848145,0.6719930768013,0.6719930768013,0.3888888955116272,1.0,1.8815264701843264,0.0,0.0,5.921985626220703,0.3217866420745849,0.0,1.0,0.0,0.0,1.0,13.0,0.0,1.0,0.0,0.1558152735233307,-5.302832126617432
KWNZYAUOWBBMJN-UHFFFAOYSA-N,KWNZYAUOWBBMJN,Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2,geom_drugs,True,batch3,-5.593636512756348,0.3425010442733764,4.054466724395752,3.1808104515075684,1.4893132448196411,0.744487464427948,0.9069556593894958,0.8195165395736694,0.5882353186607361,1.0,1.7466031312942505,0.0,0.0,4.871918201446533,0.6264793276786804,0.0,0.6247618794441223,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.1676854789257049,-5.593636512756348
KWPORPUTWFECTQ-UHFFFAOYSA-N,KWPORPUTWFECTQ,Cc1ccc(-c2[nH]c(=S)[nH]c(=O)c2C#N)cc1,geom_drugs,True,batch3,-4.035277843475342,0.3539129495620727,4.080477714538574,3.0850462913513184,1.231722712516785,0.7427383661270142,0.9069556593894958,0.8454599976539612,0.5882353186607361,0.0,2.514320135116577,0.0,0.0,5.087780952453613,0.8294695019721985,0.0,0.3743363320827484,0.0,0.0,4.0,16.0,1.0,1.0,0.0518333315849304,0.1215943172574043,-4.035277843475342
KWRPLALZCYOWQM-UHFFFAOYSA-N,KWRPLALZCYOWQM,c1ccc2c(c1)nc(N1CCCCCC1)c1ccccc12,geom_drugs,True,batch3,-5.097362518310547,0.2957560122013092,4.388891696929932,5.023630142211914,1.7851547002792358,0.959999978542328,1.0,1.0,0.523809552192688,1.0,1.9549936056137085,0.0,0.0989534631371498,4.148231029510498,0.4885525703430176,0.1238950863480568,1.0,0.0,0.0,4.0,22.0,2.0,0.0,0.0,0.1698042452335357,-5.097362518310547
KWZYIAJRFJVQDO-UHFFFAOYSA-N,KWZYIAJRFJVQDO,Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl,geom_drugs,True,batch3,-6.976100444793701,0.3506380915641784,0.451573371887207,1.9486867189407349,3.329982280731201,0.7757992744445801,1.0,1.0,0.9411764740943908,0.0,2.372025728225708,0.0,0.0,1.6043386459350586,0.4708212018013,0.0,1.0,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.2760832011699676,-6.976100444793701
KXFHUWSZKOXLFW-UHFFFAOYSA-N,KXFHUWSZKOXLFW,CC(N=Cc1ccccc1O)c1ccccc1,geom_drugs,True,batch3,-6.819876194000244,0.3645050227642059,2.04052734375,3.21455454826355,2.2537972927093506,0.7870107293128967,1.0,1.0,0.7647058963775635,1.0,1.7847896814346311,0.0,0.0723661258816719,3.020642042160034,0.0,0.1459009200334549,1.0,0.0,0.0,7.0,23.0,1.0,1.0,0.0,0.3477827608585357,-6.819876194000244
KXHBHRQWAIXDRK-UHFFFAOYSA-N,KXHBHRQWAIXDRK,O=S(=O)(c1ccc(F)c(F)c1)N1CCCc2ccccc21,geom_drugs,True,batch3,-5.110594272613525,0.2392546832561493,4.160431861877441,3.7829837799072266,0.5922971963882446,0.9027383327484132,0.8526496291160583,0.6476860642433167,0.523809552192688,0.0,2.256251573562622,0.0,0.0,5.073637008666992,0.2001418620347976,0.0,0.7178789377212524,0.0,0.0,5.0,12.0,2.0,0.0,0.0,0.1453759670257568,-5.110594272613525
KXOGXZAXERYOTC-UHFFFAOYSA-N,KXOGXZAXERYOTC,COc1ccc(N)c2c1C(=O)c1ccccc1C2=O,geom_drugs,True,batch3,-3.664270401000977,0.2614264786243438,5.402172088623047,6.252692699432373,1.8607234954833984,0.7863799333572388,0.6760148406028748,0.6201061010360718,0.4210526347160339,0.0,2.4022490978240967,0.0,0.0,6.05258321762085,0.1038840189576149,0.0,0.5302181243896484,0.0,0.0,0.0,11.0,1.0,0.0,0.0391249991953372,0.1891024857759475,-3.664270401000977
KXTRQYWNVBFJGJ-UHFFFAOYSA-N,KXTRQYWNVBFJGJ,CC1(C)Cc2ccccc2C(=C(C#N)C#N)N1,geom_drugs,True,batch3,-5.600126266479492,0.2634072303771972,4.2241082191467285,4.218500137329102,0.9622463583946228,0.7719569802284241,0.6789443492889404,0.468513935804367,0.529411792755127,1.0,2.0469954013824463,0.0,0.0,3.722329616546631,0.5830411911010742,0.0,1.0,0.0,0.0,5.0,7.0,3.0,1.0,0.0,0.1561260819435119,-5.600126266479492
KYCIBULSMXKPMV-UHFFFAOYSA-N,KYCIBULSMXKPMV,CSc1nc2sc3c(c2c(=O)[nH]1)CCC(C)C3,geom_drugs,True,batch3,-6.557590961456299,0.326469749212265,0.6622007489204407,1.284949779510498,3.0699150562286377,0.8080000281333923,1.0,0.9929835200309752,0.9411764740943908,0.0,2.3383326530456543,0.0,0.0,2.024946689605713,0.9521315097808838,0.0,0.6521627902984619,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1279277056455612,-6.557590961456299
KYJJHISSUPYHOC-CMDGGOBGSA-N,KYJJHISSUPYHOC,Cc1ccccc1NC(=O)/C=C/c1cccs1,geom_drugs,True,batch3,-5.328221321105957,0.3373171389102936,1.8146741390228271,3.098211765289306,2.084178686141968,0.7931182980537415,1.0,1.0,0.7647058963775635,0.0,2.3564343452453613,0.0,0.0,3.041759729385376,0.5507937669754028,0.0,0.8247784972190857,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.1312880367040634,-5.328221321105957
KZEUBCUXBNEMSQ-UHFFFAOYSA-P,KZEUBCUXBNEMSQ,Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1[NH3+],geom_drugs,True,batch3,-6.826927185058594,0.2879819869995117,1.3461047410964966,1.1534006595611572,2.7620794773101807,0.8932186365127563,1.0,1.0,0.8421052694320679,0.0,2.193652868270874,0.0,0.0186306126415729,6.132253170013428,0.6924389600753784,0.1598655134439468,0.436134934425354,0.0,0.0,2.0,19.0,2.0,0.0,0.0,0.2346089333295822,-6.826927185058594
KZHKTDMMHHLVCE-OVCLIPMQSA-N,KZHKTDMMHHLVCE,C/C(=N\Nc1ccc(F)cc1F)c1cccs1,geom_drugs,True,batch3,-5.592679500579834,0.3728886842727661,1.814133286476136,1.7358314990997314,3.0655109882354736,0.7480430006980896,1.0,0.8701874017715454,0.7647058963775635,0.0,2.267819404602051,0.0,0.0,1.2904486656188965,0.9689821600914,0.0,1.0,1.0,0.7437586188316345,7.0,16.0,2.0,0.0,0.0,0.1768992096185684,-5.592679500579834
KZPSEHDZYRELII-UHFFFAOYSA-N,KZPSEHDZYRELII,O=C1c2ccccc2C(O)N1Cc1ccccc1Cl,geom_drugs,True,batch3,-7.203092575073242,0.2967713177204132,2.099576473236084,3.45263671875,2.418486833572388,0.8380501866340637,1.0,1.0,0.8421052694320679,1.0,1.796328067779541,0.0,0.0,3.902352333068848,0.0,0.0,0.635477602481842,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.1422757804393768,-7.203092575073242
KZSNBUJWVBNROD-UHFFFAOYSA-O,KZSNBUJWVBNROD,C[NH2+]CCC1Sc2ccccc2Oc2ccccc21,geom_drugs,True,batch3,-3.2914185523986816,0.2488674521446228,5.98824405670166,6.440102577209473,0.9313953518867492,0.9079570174217224,0.6775931119918823,0.4766512811183929,0.3157894611358642,1.0,1.829042673110962,0.0,0.1448019593954086,3.204675436019897,0.6098567843437195,0.1448027640581131,1.0,0.0,0.0,3.0,11.0,1.0,1.0,0.0,0.1817815005779266,-3.2914185523986816
KZWVXAZDZXPEBM-UHFFFAOYSA-N,KZWVXAZDZXPEBM,O=C1c2ccccc2C(O)N1c1ccc(Cl)cc1,geom_drugs,True,batch3,-6.852210521697998,0.34951251745224,0.4134892225265503,2.121521711349488,3.255467414855957,0.7772330045700073,1.0,1.0,0.9444444179534912,0.0,2.244181871414185,0.0,0.0,1.606820583343506,0.4658149778842926,0.0,0.8547306060791016,1.0,0.2779220640659332,4.0,20.0,3.0,1.0,0.0,0.1120888888835907,-6.852210521697998
KZXMKHQCJVVAQG-UHFFFAOYSA-N,KZXMKHQCJVVAQG,CSC(=Nc1ccccc1)Nc1ccccc1,geom_drugs,True,batch3,-5.674469470977783,0.3249969482421875,0.6891624331474304,1.3809752464294434,3.081186056137085,0.8100931644439697,1.0,1.0,0.8823529481887817,0.0,2.537546396255493,0.0,0.0,2.558772563934326,0.4941464960575104,0.0,0.3705136775970459,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.1624141782522201,-5.674469470977783
LADXNUMEZZVNNG-UHFFFAOYSA-N,LADXNUMEZZVNNG,CC(=O)N1CCN=C1SCc1ccc(F)cc1,geom_drugs,True,batch3,-5.983856678009033,0.3580975234508514,2.1847214698791504,1.62958025932312,2.004621982574463,0.7847455143928528,1.0,1.0,0.8235294222831726,0.0,2.345026016235352,0.0,0.0320456102490425,1.273897409439087,0.8496857285499573,0.0810144916176796,1.0,1.0,0.5116416811943054,7.0,22.0,3.0,0.0,0.0,0.2811122238636017,-5.983856678009033
LAKWJOKCQGLUKQ-UHFFFAOYSA-O,LAKWJOKCQGLUKQ,C=C1[NH+]2CCC(CC2)C1(O)c1ccc(C)cc1,geom_drugs,True,batch3,-6.925390243530273,0.3026425242424011,3.248186111450196,2.6397411823272705,2.2949936389923096,0.828559160232544,1.0,1.0,0.7058823704719543,1.0,1.8003629446029663,0.0,0.0,2.725886583328247,0.956370174884796,0.0,1.0,1.0,0.8971884250640869,9.0,21.0,1.0,1.0,0.0,0.1674262881278991,-6.925390243530273
LAMDOHSZMCNSRL-UHFFFAOYSA-N,LAMDOHSZMCNSRL,Cc1ccc2c(c1)C(c1ccccc1)NCC(=O)N2,geom_drugs,True,batch3,-5.492218494415283,0.2551553845405578,4.59469747543335,4.950253486633301,1.4128332138061523,0.8547096848487854,0.8714034557342529,0.8454599976539612,0.4736842215061188,1.0,1.7946252822875977,0.0,0.0,8.047329902648926,0.0,0.0,0.66459721326828,0.0,0.0,5.0,16.0,0.0,0.0,0.0,0.1766049116849899,-5.492218494415283
LBCCNMUAQRKNEU-UHFFFAOYSA-N,LBCCNMUAQRKNEU,Fc1ccc(CN2CCCCCCC2)cc1F,geom_drugs,True,batch3,-6.0502238273620605,0.3699097037315368,2.404017210006714,3.30556058883667,1.9612623453140257,0.8205018043518066,1.0,1.0,0.7647058963775635,0.0,2.3661000728607178,0.0,0.11560520529747,2.760122299194336,0.7104454636573792,0.1213348507881164,1.0,0.0,0.0,8.0,20.0,1.0,1.0,0.0,0.1709986329078674,-6.0502238273620605
LBMVIGHPTTVABL-UHFFFAOYSA-N,LBMVIGHPTTVABL,O=C(Nc1ccccc1Cl)Nc1cccnc1Cl,geom_drugs,True,batch3,-5.769341468811035,0.3484808206558227,1.7318624258041382,3.303010940551758,2.359020233154297,0.8043297529220581,1.0,0.9548940062522888,0.7777777910232544,0.0,2.482978820800781,0.0,0.0431015007197856,3.1299831867218018,0.5091661214828491,0.0431543588638305,1.0,0.0,0.0,2.0,16.0,3.0,2.0,0.0,0.1672669053077697,-5.769341468811035
LBOAJIJRQPHVFH-UHFFFAOYSA-N,LBOAJIJRQPHVFH,CC1(C)Cc2c(sc3nc4n(c(=N)c23)CCC4)CO1,geom_drugs,True,batch3,-5.640122413635254,0.2778595387935638,4.7737956047058105,5.3741865158081055,1.6802773475646973,0.8699355125427246,0.992996633052826,0.8495286703109741,0.5263158082962036,1.0,2.0941317081451416,0.0,0.0,5.902809143066406,0.0,0.0,0.7559799551963806,0.0,0.0,6.0,18.0,1.0,2.0,0.0,0.1873138844966888,-5.640122413635254
LBOJYSIDWZQNJS-CVEARBPZSA-O,Dizocilpine (MK-801) (protonated),C[C@]12[NH2+][C@H](Cc3ccccc31)c1ccccc12,labeled,True,batch0|batch3,-5.485552310943604,0.4126317799091339,3.5913455486297607,4.745266437530518,2.1859829425811768,0.7745662927627563,1.0,0.9929835200309752,0.7058823704719543,0.0,2.3041999340057373,0.0,0.1356064826250076,3.927302122116089,0.6167816519737244,0.1547791510820388,1.0,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1424906998872757,-5.485552310943604
LBOJYSIDWZQNJS-JKSUJKDBSA-O,LBOJYSIDWZQNJS,C[C@@]12[NH2+][C@@H](Cc3ccccc31)c1ccccc12,geom_drugs,True,batch3,-5.4478678703308105,0.3933289349079132,3.6223573684692383,2.54355788230896,1.4819622039794922,0.7747097015380859,1.0,0.9670400023460388,0.7058823704719543,0.0,2.3323824405670166,0.0,0.0929624140262603,4.6433634757995605,0.3376729190349579,0.1564943194389343,0.3058387041091919,0.0,0.0,8.0,17.0,1.0,1.0,0.0,0.1522577852010727,-5.4478678703308105
LBOTVCGVALXEGK-UHFFFAOYSA-N,LBOTVCGVALXEGK,Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12,geom_drugs,True,batch3,-5.801964282989502,0.311799556016922,3.3258087635040283,3.8451411724090576,1.4769713878631592,0.8160286545753479,1.0,0.9670400023460388,0.5714285969734192,1.0,1.976068139076233,0.0,0.0020034885965287,5.608850955963135,0.3524190187454223,0.0085465740412473,0.7223786115646362,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1827073842287063,-5.801964282989502
LBXRLDNJEWDRBC-UHFFFAOYSA-N,LBXRLDNJEWDRBC,Cc1cccc(NC(=O)c2sc(C)nc2C)c1,geom_drugs,True,batch3,-5.001495361328125,0.3220758140087127,3.083690643310547,4.366543292999268,2.7246248722076416,0.8002007007598877,1.0,0.8714034557342529,0.6470588445663452,1.0,1.984283208847046,0.0,0.0,4.532010078430176,0.2071345150470733,0.0,0.404528260231018,0.0,0.0,5.0,17.0,2.0,0.0,0.0,0.2118964791297912,-5.001495361328125
LBYBSZMNUDFXEU-UHFFFAOYSA-N,LBYBSZMNUDFXEU,O=C(Nc1ccncc1)Nc1cccc(F)c1,geom_drugs,True,batch3,-5.29146671295166,0.418656051158905,2.281898498535156,3.655159950256348,2.107940673828125,0.7146379947662354,1.0,0.7198113203048706,0.7058823704719543,0.0,2.196832656860352,0.0,0.0429078824818134,3.512073040008545,0.3396221101284027,0.0439653992652893,0.5644077658653259,0.0,0.0,4.0,13.0,4.0,2.0,0.0,0.2491394430398941,-5.29146671295166
LBYLSTHLFWFOBR-UHFFFAOYSA-N,LBYLSTHLFWFOBR,CC(C)(C)NC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch3,-4.4690656661987305,0.215485006570816,4.809934139251709,5.273313045501709,1.2776448726654053,0.9633834958076476,0.8194095492362976,0.676061749458313,0.380952388048172,0.0,2.217745542526245,0.0,0.0,4.388169288635254,0.2465397268533706,0.0,0.5655988454818726,0.0,0.0,1.0,15.0,2.0,0.0,0.0,0.1216189563274383,-4.4690656661987305
LCBZQLZZYJXLQP-UHFFFAOYSA-N,LCBZQLZZYJXLQP,O=C(c1n[nH]c2ccccc12)N1CCCCC1,geom_drugs,True,batch3,-6.921810150146484,0.3512475192546844,1.5905240774154663,1.4982937574386597,2.7081167697906494,0.7624659538269043,1.0,1.0,0.8235294222831726,1.0,1.737694263458252,0.0,0.0,2.004667282104492,0.1081103384494781,0.0,0.8890154361724854,0.0,0.0,3.0,21.0,4.0,1.0,0.0,0.1872659921646118,-6.921810150146484
LCESFZPIVFLOLG-UHFFFAOYSA-O,LCESFZPIVFLOLG,CC(=O)OC1C2CCCC1C([NH+]1CCCC1)CC2,geom_drugs,True,batch3,-4.569212913513184,0.2894623577594757,4.135726451873779,3.526761293411255,1.3474408388137815,0.9209175705909728,1.0,0.927359104156494,0.5,0.0,2.2979557514190674,0.0,0.0426248610019683,4.569514751434326,0.3039760291576385,0.0681240558624267,0.6074957251548767,0.0,0.0,10.0,21.0,1.0,2.0,0.0,0.1318981945514679,-4.569212913513184
LCOWZPIPSUYVOG-UHFFFAOYSA-N,LCOWZPIPSUYVOG,O=C(Nc1ccccc1)Nc1ccccc1Br,geom_drugs,True,batch3,-5.565308094024658,0.3545533418655395,1.2359870672225952,1.637544870376587,3.1898436546325684,0.7794408798217773,1.0,0.9962564706802368,0.8235294222831726,0.0,2.387192726135254,0.0,0.015038096345961,1.9987000226974487,0.2083840668201446,0.0431427471339702,1.0,0.0,0.0,2.0,17.0,3.0,2.0,0.0,0.504579484462738,-5.565308094024658
LCRABWZMGNEZJV-UHFFFAOYSA-N,LCRABWZMGNEZJV,Cc1cc(N2CCNCC2)nc2ccccc12,geom_drugs,True,batch3,-5.411465167999268,0.366144061088562,2.895346403121948,2.160553455352783,1.840965747833252,0.790623664855957,1.0,0.8973469734191895,0.7058823704719543,0.0,2.1942214965820312,0.0,0.0598877519369125,4.179049491882324,0.174982875585556,0.1522088497877121,0.481337696313858,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1705308705568313,-5.411465167999268
LCTZPQRFOZKZNK-UHFFFAOYSA-N,Diphemanil,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,labeled,True,batch0|batch3,-5.189042568206787,0.2531322538852691,3.75212287902832,4.757615566253662,2.026473999023437,1.0324875116348269,1.0,1.0,0.4761904776096344,0.0,2.56779408454895,0.0,0.0,3.672940969467163,0.0,0.0,0.3482709228992462,0.0,0.0,2.0,23.0,1.0,1.0,0.0,0.2654749155044555,-5.189042568206787
LCZHFPBORGBNNM-UHFFFAOYSA-N,LCZHFPBORGBNNM,CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCCC3,geom_drugs,True,batch3,-6.492824077606201,0.2820020914077759,1.1926511526107788,1.7017605304718018,3.158750295639038,0.8650035858154297,1.0,1.0,0.8333333134651184,1.0,2.031191825866699,0.0,0.0,2.225552082061768,0.5029149055480957,0.0,0.7812270522117615,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.1351494789123535,-6.492824077606201
LDGZSWAPMYOPKW-UHFFFAOYSA-N,LDGZSWAPMYOPKW,O=C(Nc1cccc2ccccc12)N1CCOCC1,geom_drugs,True,batch3,-5.16105318069458,0.3110567927360534,2.984078884124756,3.936059713363648,1.9669201374053955,0.8458494544029236,1.0,0.9232904314994812,0.6842105388641357,0.0,2.3044748306274414,0.0,0.0196724738925695,2.562260627746582,0.0,0.043555911630392,0.7084487080574036,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.1603912264108657,-5.16105318069458
LDOCMFAHAVONEI-UHFFFAOYSA-N,LDOCMFAHAVONEI,O=S(=O)(Nc1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch3,-4.855550289154053,0.3573619425296783,3.336873769760132,2.944811582565308,2.8350143432617188,0.7421361804008484,0.9588088393211364,0.6719930768013,0.6470588445663452,1.0,1.9883389472961424,0.0,0.0,3.1669020652771,0.6486420035362244,0.0,0.7574688792228699,1.0,0.3518080413341522,7.0,13.0,3.0,0.0,0.0,0.1409134268760681,-4.855550289154053
LEBAYWLUMGYWRX-UHFFFAOYSA-N,LEBAYWLUMGYWRX,O=C1CCCc2c1nc(-c1cccc(Cl)c1)n2O,geom_drugs,True,batch3,-6.508595943450928,0.3447517454624176,3.1283204555511475,4.331725597381592,2.711767673492432,0.7862652540206909,1.0,0.7457547783851624,0.6666666865348816,1.0,1.7987139225006104,0.0,0.0272025614976882,5.366176128387451,0.1176152527332305,0.1758336126804351,0.3455276489257812,0.0,0.0,4.0,14.0,4.0,1.0,0.0,0.1303143352270126,-6.508595943450928
LEIVYAXGUSIDBH-UHFFFAOYSA-N,LEIVYAXGUSIDBH,CSC1=Nc2sc3c(c2C2=NCCN12)CCCC3,geom_drugs,True,batch3,-4.91217565536499,0.2222471237182617,5.289228439331055,5.579540729522705,0.913577437400818,0.8474838733673096,0.7238799929618835,0.7238799929618835,0.3888888955116272,1.0,2.0020105838775635,0.0,0.0,7.818066596984863,0.1944450438022613,0.0,0.6007175445556641,0.0,0.0,3.0,15.0,0.0,1.0,0.0,0.1649655401706695,-4.91217565536499
LEKXGDDYFOAYFT-UHFFFAOYSA-N,LEKXGDDYFOAYFT,O=C1NC(=O)C(Nc2cccc3ccccc23)S1,geom_drugs,True,batch3,-5.249976634979248,0.3397829532623291,3.773773431777954,2.956106424331665,0.634474515914917,0.7707813382148743,0.9807174205780028,0.9192217588424684,0.6111111044883728,1.0,1.8582634925842283,0.0,0.0,7.095245838165283,0.460209310054779,0.0,0.2917290031909942,0.0,0.0,2.0,17.0,1.0,1.0,0.0,0.1803617626428604,-5.249976634979248
LELPUNBOQMOIIH-UHFFFAOYSA-O,LELPUNBOQMOIIH,c1ccc2c(c1)ncn2CC[NH+]1CCCCC1,geom_drugs,True,batch3,-6.705939292907715,0.3416007161140442,1.3564305305480957,1.0471229553222656,2.694019079208374,0.8255770802497864,1.0,1.0,0.8235294222831726,0.0,2.2907936573028564,0.0,0.0600984916090965,1.9184929132461548,0.7991496920585632,0.0906086638569831,1.0,0.0,0.0,10.0,23.0,3.0,2.0,0.0,0.1182441785931587,-6.705939292907715
LERBRJLVKFXYFJ-UHFFFAOYSA-N,LERBRJLVKFXYFJ,Cc1sc(N)c(C(=O)c2ccccc2Cl)c1C,geom_drugs,True,batch3,-5.950595855712891,0.3163886964321136,2.6607673168182373,3.371572256088257,1.846611499786377,0.8081147074699402,1.0,1.0,0.7647058963775635,1.0,1.8066850900650024,0.0,0.0,3.5002670288085938,0.4213794767856598,0.0,0.88350909948349,1.0,0.3202242255210876,7.0,18.0,1.0,1.0,0.0,0.395814448595047,-5.950595855712891
LEXSMDWCVADUNA-UHFFFAOYSA-N,LEXSMDWCVADUNA,Cc1occc1C(=O)NCc1ccccc1F,geom_drugs,True,batch3,-6.311629772186279,0.3761789202690124,1.2273615598678589,1.268401265144348,2.8947017192840576,0.7439713478088379,1.0,1.0,0.8235294222831726,0.0,2.365087509155273,0.0,0.0,2.018834114074707,0.4742313027381897,0.0,1.0,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.260694146156311,-6.311629772186279
LFFKHNZTXSGJLX-UHFFFAOYSA-N,LFFKHNZTXSGJLX,Cc1nc(Sc2cccn2C)c(C(F)(F)F)c(=O)[nH]1,geom_drugs,True,batch3,-5.666441917419434,0.2599412798881531,4.02208423614502,2.9492173194885254,0.8999758958816528,0.8028674125671387,0.7516081929206848,0.5467647314071655,0.5789473652839661,1.0,1.6942853927612305,0.0,0.0042235935106873,1.190544366836548,0.7451997399330139,0.0115902498364448,1.0,0.0,0.0,5.0,9.0,3.0,2.0,0.0,0.3922625482082367,-5.666441917419434
LFKFRELTJWUQLE-UHFFFAOYSA-N,LFKFRELTJWUQLE,CC(=O)N(Nc1ccccc1)c1ccccc1,geom_drugs,True,batch3,-5.299435615539551,0.3514617383480072,2.870332717895508,3.897790908813477,1.859142541885376,0.7742509245872498,0.998416543006897,0.7935730814933777,0.7058823704719543,0.0,2.14622449874878,0.0,0.0,4.4073166847229,0.0,0.0,0.4173933267593384,0.0,0.0,3.0,14.0,3.0,0.0,0.0,0.2220763266086578,-5.299435615539551
LFUSXJTVYZRYFS-UHFFFAOYSA-N,LFUSXJTVYZRYFS,Cc1ccccc1NC(=O)c1cc[n+]([O-])cc1,geom_drugs,True,batch3,-6.1811203956604,0.3747892677783966,1.6489077806472778,3.171069860458374,2.421269178390503,0.7456917762756348,1.0,1.0,0.8823529481887817,0.0,2.370322704315185,0.0,0.0,3.4317569732666016,0.366721510887146,0.0,0.7717036604881287,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.127748429775238,-6.1811203956604
LGBRZXOTRXSRAJ-UHFFFAOYSA-N,LGBRZXOTRXSRAJ,O=C(NC1CCCCC1)c1ccccc1C(F)(F)F,geom_drugs,True,batch3,-4.818053722381592,0.279691070318222,3.898682832717896,4.646244049072266,1.8906757831573489,0.8463369011878967,0.9450582265853882,0.8017104268074036,0.4736842215061188,1.0,1.93450129032135,0.0,0.0033331252634525,5.453546047210693,0.4950498938560486,0.0118642309680581,0.4251391589641571,0.0,0.0,2.0,18.0,2.0,0.0,0.0,0.1537172049283981,-4.818053722381592
LGQCVMYAEFTEFN-QMEQOSATSA-O,LGQCVMYAEFTEFN,C=CC[NH+]1CC[C@@]2(C)c3cc(O)ccc3CC1[C@@H]2C,geom_drugs,True,batch3,-7.747463226318359,0.314758837223053,0.4206346869468689,1.7686946392059326,3.2163736820220947,0.9452043175697328,1.0,1.0,0.9473684430122375,0.0,2.106107234954834,0.0,0.1124493107199668,3.4825384616851807,0.0724985003471374,0.114716000854969,0.1907701045274734,1.0,0.5879312753677368,18.0,38.0,1.0,2.0,0.0,0.6540902853012085,-7.747463226318359
LGQCVMYAEFTEFN-VUOHQMJNSA-N,LGQCVMYAEFTEFN,C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C,geom_drugs,True,batch3,-6.48991060256958,0.3023791313171386,0.5401520729064941,2.2422308921813965,3.009531259536743,0.9355412125587464,1.0,1.0,0.9473684430122375,2.0,2.0296692848205566,0.0,0.1244314908981323,3.782381772994995,0.3927058279514313,0.1354425251483917,0.7216238379478455,0.0,0.0,10.0,35.0,2.0,2.0,0.0,0.6999207735061646,-6.48991060256958
LHDUXZJXKHLNFP-UHFFFAOYSA-N,LHDUXZJXKHLNFP,O=C1NC(C(F)(F)F)(C(F)(F)F)N=C2SC=CN12,geom_drugs,True,batch3,-6.354389667510986,0.4395089149475097,1.965391755104065,1.6105726957321167,2.59591007232666,0.6623082160949707,1.0,0.8722442388534546,1.0,0.0,2.1138274669647217,0.0,0.0134228728711605,2.0040414333343506,0.717371940612793,0.0191928818821907,0.6160590648651123,1.0,0.937003254890442,4.0,15.0,4.0,0.0,0.0,0.2707744836807251,-6.354389667510986
LHNWICPLIBXOPC-UHFFFAOYSA-O,LHNWICPLIBXOPC,CC1C[NH+](C)CCC1OC(=O)c1ccccc1,geom_drugs,True,batch3,-5.761532306671143,0.343222826719284,2.2046878337860107,1.7830579280853271,2.2841219902038574,0.837419331073761,1.0,1.0,0.7647058963775635,0.0,2.209785223007202,0.0,0.0801596865057945,2.8942441940307617,0.7375508546829224,0.0820552185177803,0.5523733496665955,0.0,0.0,9.0,20.0,2.0,2.0,0.0,0.1359784454107284,-5.761532306671143
LHPOUVZZNFLHER-UHFFFAOYSA-N,LHPOUVZZNFLHER,CC(C(=O)Nc1ccccn1)c1ccccc1,geom_drugs,True,batch3,-5.785162448883057,0.3512925207614898,1.6941075325012207,1.4300609827041626,3.003629684448242,0.7749677300453186,1.0,0.9711086750030518,0.7647058963775635,0.0,2.237706661224365,0.0,0.0,1.4188590049743652,0.6819803714752197,0.0,1.0,1.0,0.7460961937904358,9.0,19.0,3.0,1.0,0.0,0.1769263595342636,-5.785162448883057
LHQRSHHENHJUIL-UHFFFAOYSA-N,LHQRSHHENHJUIL,Cn1c(CN2CCCC2)c(C#N)c2ccccc21,geom_drugs,True,batch3,-4.3030314445495605,0.3419835269451141,4.438483715057373,5.596692562103272,2.3768606185913086,0.8356702327728271,1.0,0.8535974025726318,0.5,0.0,2.2685623168945312,0.0,0.0750486850738525,3.6143136024475098,0.0,0.1566788554191589,0.0987742766737937,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1571147292852401,-4.3030314445495605
LIAKCFBDSHURGT-UHFFFAOYSA-N,LIAKCFBDSHURGT,CC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12,geom_drugs,True,batch3,-5.34105920791626,0.2926943600177765,3.5124776363372803,2.598252058029175,1.490254521369934,0.7851182818412781,0.8372156620025635,0.6938678622245789,0.5555555820465088,1.0,1.886223673820496,0.0,0.0,4.782112121582031,0.523951530456543,0.0,0.2717498242855072,0.0,0.0,2.0,12.0,2.0,2.0,0.0,0.1760637313127517,-5.34105920791626
LIPUUFQSVGSWDW-UHFFFAOYSA-N,LIPUUFQSVGSWDW,CC(=O)Nc1c2c(nn1-c1ccccc1)CSC2,geom_drugs,True,batch3,-5.681963443756104,0.2750199437141418,3.55439829826355,4.244711875915527,1.6576905250549316,0.8116129040718079,0.8443340063095093,0.5463443398475647,0.5555555820465088,1.0,1.8832554817199707,0.0,0.0,5.700675487518311,0.2111812233924865,0.0,0.7349597811698914,0.0,0.0,3.0,10.0,3.0,1.0,0.0,0.1695008128881454,-5.681963443756104
LISNZAYWGAKTPD-UHFFFAOYSA-N,LISNZAYWGAKTPD,NC(=O)C(F)(F)C12OC3C4C5CC(C6C5C3C61)C42,geom_drugs,True,batch3,-7.885762691497803,0.3855096101760864,1.1258633136749268,1.1783604621887207,2.767049551010132,0.7273405194282532,1.0,1.0,1.0,1.0,1.8240413665771484,0.0,0.0133838383480906,2.1982223987579346,0.6884844303131104,0.0172004830092191,0.6965506076812744,1.0,0.9843128323554992,11.0,26.0,3.0,2.0,0.0,0.1284260749816894,-7.885762691497803
LIZJZQCYTCJLHF-UVTDQMKNSA-N,LIZJZQCYTCJLHF,O=C1Nc2ccccc2O/C1=C\c1ccccc1,geom_drugs,True,batch3,-5.538008689880371,0.325104683637619,3.8739590644836426,4.880149841308594,2.307878494262696,0.7617490887641907,0.8931244015693665,0.6938678622245789,0.6111111044883728,1.0,1.88692319393158,0.0,0.0,4.5645246505737305,0.352889209985733,0.0,0.4987264573574066,0.0,0.0,4.0,12.0,3.0,2.0,0.0,0.1148679181933403,-5.538008689880371
LJLPQMJGTVODHW-UHFFFAOYSA-N,LJLPQMJGTVODHW,CC(=O)c1c(C)n([O-])c2ccc(C)cc2[n+]1=O,geom_drugs,True,batch3,-7.1034464836120605,0.3973623216152191,0.4830710589885711,1.4386993646621704,3.4007840156555176,0.7506236433982849,1.0,1.0,1.0,0.0,2.118094682693481,0.0,0.0590234138071537,1.7104095220565796,0.4106137454509735,0.1027865186333656,0.4672012627124786,0.0,0.0,8.0,22.0,5.0,1.0,0.1338333338499069,0.277031272649765,-7.1034464836120605
LJWXZGJFUVVMMO-UHFFFAOYSA-N,LJWXZGJFUVVMMO,Cn1c(C2CCCCC2)nc2cc(N)ccc21,geom_drugs,True,batch3,-6.637722492218018,0.3329588770866394,2.8621537685394287,4.215346336364746,2.722133159637451,0.8122150301933289,1.0,0.8714034557342529,0.7058823704719543,2.0,1.962604641914368,0.0,0.0654234513640403,4.977784633636475,0.0986959040164947,0.1441725045442581,0.5279309153556824,1.0,0.4161521792411804,6.0,17.0,3.0,1.0,0.0,0.0975412353873252,-6.637722492218018
LJYOIDIEWVFQLR-UHFFFAOYSA-N,LJYOIDIEWVFQLR,CNC(=O)c1[nH]nc2c1CCc1ccccc1-2,geom_drugs,True,batch3,-6.764127254486084,0.3680527806282043,0.318722128868103,1.97720468044281,3.169486284255981,0.7416487336158752,1.0,1.0,1.0,1.0,2.0563793182373047,0.0,0.0,3.8857924938201904,0.3630865216255188,0.0,0.6458656191825867,0.0,0.0,6.0,19.0,4.0,1.0,0.0,0.1331252008676529,-6.764127254486084
LKCCJUJCNXFRCO-UHFFFAOYSA-N,LKCCJUJCNXFRCO,Cc1ccc(NC(=O)Cn2cccc2)c(C)c1,geom_drugs,True,batch3,-5.9413676261901855,0.3345840573310852,0.5489242076873779,1.5826756954193115,3.200925588607788,0.7967885136604309,1.0,1.0,1.0,0.0,2.295137882232666,0.0,0.0,1.7372148036956787,0.5252676606178284,0.0,0.4723460376262665,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.1363182663917541,-5.9413676261901855
LKHPEGFGVVAXOU-UHFFFAOYSA-N,LKHPEGFGVVAXOU,O=C(Nc1ccc(F)cc1)Nc1cccnc1,geom_drugs,True,batch3,-5.314363956451416,0.3764170408248901,3.7464661598205566,4.157125949859619,1.729413390159607,0.7141218781471252,0.8386269807815552,0.5463443398475647,0.5882353186607361,0.0,2.1077911853790283,0.0,0.0378232076764106,4.049647331237793,0.333228588104248,0.0453041233122348,0.7187286615371704,0.0,0.0,5.0,10.0,4.0,2.0,0.0,0.3895488381385803,-5.314363956451416
LKIBJWJYXBXEEB-UHFFFAOYSA-N,LKIBJWJYXBXEEB,O=C(NCc1ccccc1)c1cccc(F)c1,geom_drugs,True,batch3,-5.827008247375488,0.3725177049636841,1.5725677013397217,3.0536954402923584,2.488919258117676,0.7485017776489258,1.0,1.0,0.8235294222831726,0.0,2.29028582572937,0.0,0.0,3.488766431808472,0.0,0.0,0.6383075714111328,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1596607416868209,-5.827008247375488
LKMUKMVVBSRNDX-UHFFFAOYSA-N,LKMUKMVVBSRNDX,Cc1cccc(NCc2ccccc2O)c1C,geom_drugs,True,batch3,-6.61549186706543,0.3191263377666473,2.156689643859864,3.299849033355713,2.103358268737793,0.8042724132537842,1.0,1.0,0.8235294222831726,1.0,1.7040144205093384,0.0,0.0,3.850761651992798,0.6794379949569702,0.0,1.0,1.0,0.7793404459953308,7.0,25.0,1.0,2.0,0.0,0.1725898683071136,-6.61549186706543
LKRJENMREMBWGQ-UHFFFAOYSA-N,LKRJENMREMBWGQ,O=c1[nH]c(C2CC2)nc2sc3c(c12)CCCC3,geom_drugs,True,batch3,-6.747137069702148,0.3524914383888244,0.2942802906036377,1.731220245361328,3.388878345489502,0.7734480500221252,1.0,1.0,1.0,0.0,2.244372844696045,0.0,0.0,2.001545190811157,0.967686116695404,0.0,0.6556574106216431,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.1624253541231155,-6.747137069702148
LKTJJJNIKWTJAY-UHFFFAOYSA-O,LKTJJJNIKWTJAY,COc1ccc2c(c1)cc1n2CCN=C1N[NH3+],geom_drugs,True,batch3,-6.939488410949707,0.3652921319007873,1.4190055131912231,2.7793126106262207,3.010300874710083,0.7557562589645386,1.0,1.0,0.8823529481887817,1.0,2.0460245609283447,0.0,0.0191974844783544,5.301339626312256,0.2302149385213852,0.1157963871955871,0.9329014420509338,0.0,0.0,9.0,22.0,3.0,2.0,0.0619000010192394,0.1467970460653305,-6.939488410949707
LLKJMRLJZNSQLY-UHFFFAOYSA-N,LLKJMRLJZNSQLY,CC(=O)Nc1ccc(NC(=O)C(F)(F)F)cc1,geom_drugs,True,batch3,-5.479594707489014,0.4061248004436493,1.3840700387954712,2.875988721847534,2.370203971862793,0.7015627026557922,1.0,0.86733478307724,0.8235294222831726,1.0,1.9954522848129272,0.0,0.0157653000205755,4.719137668609619,0.4215570390224457,0.0280715394765138,0.4656340777873993,0.0,0.0,5.0,15.0,4.0,2.0,0.0,0.1304683536291122,-5.479594707489014
LLPBUXODFQZPFH-UHFFFAOYSA-N,LLPBUXODFQZPFH,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12,geom_drugs,True,batch3,-6.119826793670654,0.3554496765136719,2.6541783809661865,3.446302652359009,1.8446552753448489,0.7572473287582397,1.0,0.9889147877693176,0.8333333134651184,1.0,1.6328799724578855,0.0,0.0,4.868413925170898,0.452911227941513,0.0,0.4718131422996521,0.0,0.0,5.0,16.0,3.0,1.0,0.0405000001192092,0.3967869877815246,-6.119826793670654
LLVOYCYUTFTANQ-UHFFFAOYSA-N,LLVOYCYUTFTANQ,Cc1cc2c(c(Sc3ccccc3)n1)C(=O)OC2,geom_drugs,True,batch3,-4.57802152633667,0.3654205501079559,2.685499906539917,3.9946255683898926,2.214784622192383,0.7923727631568909,1.0,0.7935730814933777,0.7222222089767456,1.0,1.7354683876037598,0.0,0.0834310501813888,4.068420886993408,0.4038729965686798,0.1007416397333145,0.6713796854019165,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.387164831161499,-4.57802152633667
LLYDXLJCSZXBPV-UHFFFAOYSA-N,LLYDXLJCSZXBPV,CCC(C)NC(=O)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,-5.734111309051514,0.3776134848594665,0.921670138835907,2.505110502243042,3.078251838684082,0.7421935200691223,1.0,1.0,1.0,0.0,2.3106913566589355,0.0,0.0,2.1441760063171387,0.0,0.0,0.76025390625,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.1987719535827636,-5.734111309051514
LMJDNUBVFKYAGS-UHFFFAOYSA-N,LMJDNUBVFKYAGS,CSc1cc(-c2ccccc2)[nH]c(=O)c1C#N,geom_drugs,True,batch3,-6.031435966491699,0.3033826649188995,3.915791749954224,4.305488586425781,1.4394975900650024,0.762064516544342,0.807250440120697,0.7457547783851624,0.529411792755127,1.0,1.7433913946151731,0.0,0.0,4.58697509765625,0.5873132348060608,0.0,0.468461662530899,0.0,0.0,5.0,14.0,1.0,1.0,0.0,0.1523082107305526,-6.031435966491699
LMRNYPTZODFOFJ-UHFFFAOYSA-N,LMRNYPTZODFOFJ,CCC(C(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch3,-6.122607707977295,0.3603686988353729,0.8629022240638733,2.316445827484131,3.083418607711792,0.7655053734779358,1.0,0.9500746726989746,0.8947368264198303,0.0,2.411060571670532,0.0,0.0034632042516022,1.997009038925171,0.0,0.0099456794559955,0.359153002500534,0.0,0.0,6.0,17.0,3.0,0.0,0.0,0.1568207889795303,-6.122607707977295
LMTUWFSKHGVOQE-UHFFFAOYSA-N,LMTUWFSKHGVOQE,Cc1cc(F)ccc1NC(=O)c1cnccn1,geom_drugs,True,batch3,-5.651344299316406,0.3995219767093658,0.8955510258674622,2.5322811603546143,2.777580976486206,0.7144085764884949,1.0,1.0,1.0,0.0,2.400530338287353,0.0,0.0,3.2409372329711914,0.4562712609767914,0.0,0.8003144264221191,0.0,0.0,2.0,19.0,4.0,1.0,0.0,0.1624484658241272,-5.651344299316406
LNGNWDVRLUZNEK-UHFFFAOYSA-N,LNGNWDVRLUZNEK,Cc1ccc(N2C(=O)C3C=NNC3C2=O)cc1,geom_drugs,True,batch3,-8.273406982421875,0.3888232111930847,0.5438849925994873,2.118977308273315,3.2197983264923096,0.715326189994812,1.0,1.0,1.0,1.0,2.0670456886291504,0.0,0.0,2.082748889923096,0.1413376778364181,0.0,0.7452173233032227,0.0,0.0,6.0,19.0,5.0,0.0,0.0295000001788139,0.2076504230499267,-8.273406982421875
LNHTZWDTPVEENH-UHFFFAOYSA-N,LNHTZWDTPVEENH,CSc1ccccc1NC(=O)c1ccncc1,geom_drugs,True,batch3,-5.893694877624512,0.3466700911521911,0.7013593316078186,1.5531152486801147,3.409989595413208,0.7808745503425598,1.0,1.0,0.8823529481887817,0.0,2.272732973098755,0.0,0.0,2.1236824989318848,0.2366130948066711,0.0,1.0,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.2679422497749328,-5.893694877624512
LNOLLIWZSUNSPN-UHFFFAOYSA-N,LNOLLIWZSUNSPN,CC1=[N+]([O-])C(C)(C)CC(C)(C)c2ccccc21,geom_drugs,True,batch3,-3.858204126358032,0.2042600810527801,5.222319602966309,4.422342300415039,1.0897902250289917,0.8511541485786438,0.6201061010360718,0.6201061010360718,0.4117647111415863,0.0,2.26221251487732,0.0,0.0,7.580986976623535,0.5878753662109375,0.0,0.11207215487957,0.0,0.0,1.0,11.0,0.0,0.0,0.0,0.1388425081968307,-3.858204126358032
LNXBOPLUVQMAIN-UHFFFAOYSA-N,LNXBOPLUVQMAIN,N#CC(C#N)=C1NC2(CCCC2)Cc2ccccc21,geom_drugs,True,batch3,-5.418015003204346,0.247578427195549,5.071446895599365,4.922262191772461,0.601040244102478,0.8529319167137146,0.8372625708580017,0.7757669687271118,0.4210526347160339,1.0,1.818696141242981,0.0,0.0,2.9826643466949463,0.7599824666976929,0.0,1.0,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1933348923921585,-5.418015003204346
LOHFFGQIGJKDFX-UHFFFAOYSA-N,LOHFFGQIGJKDFX,CC(C)NC(=S)Nc1cccc2cnccc12,geom_drugs,True,batch3,-5.581687450408936,0.3243757486343384,3.489521741867065,3.7356464862823486,1.2919842004776,0.8109821081161499,1.0,0.8235852122306824,0.6470588445663452,0.0,2.276141405105591,0.0,0.0,2.9841504096984863,0.0,0.0,0.9956412315368652,0.0,0.0,7.0,17.0,2.0,1.0,0.0,0.18333201110363,-5.581687450408936
LOHZJEYURJJPLG-UHFFFAOYSA-N,LOHZJEYURJJPLG,O=C1NC(c2ccccc2)=C(c2ccccc2)C1=O,geom_drugs,True,batch3,-4.946825981140137,0.2678907811641693,4.48555326461792,4.624180316925049,0.9989250898361206,0.8037562966346741,0.7935730814933777,0.7935730814933777,0.4736842215061188,1.0,1.9187713861465447,0.0,0.0,6.714932918548584,0.1859710216522216,0.0,0.5374992489814758,0.0,0.0,0.0,13.0,0.0,1.0,0.0,0.1430665403604507,-4.946825981140137
LORXGMHCFCGLEE-UHFFFAOYSA-N,LORXGMHCFCGLEE,O=c1cc(-c2ccccc2)c2c([nH]1)CCCC2,geom_drugs,True,batch3,-4.862325191497803,0.2911752164363861,4.624452114105225,4.489521026611328,0.5391489863395691,0.7704946398735046,0.7853756546974182,0.7238799929618835,0.4705882370471954,1.0,1.8725265264511108,0.0,0.0,5.472013473510742,0.4094886183738708,0.0,0.7730829119682312,0.0,0.0,1.0,15.0,1.0,1.0,0.0,0.1152060627937316,-4.862325191497803
LOVTUHYZJSFFMH-UHFFFAOYSA-N,LOVTUHYZJSFFMH,CNC(=O)c1cc2cccc(OC)c2oc1=O,geom_drugs,True,batch3,-5.511088371276856,0.4071269929409027,2.368902921676636,1.6602455377578735,2.520627975463867,0.7230967879295349,1.0,0.7676295638084412,0.7647058963775635,0.0,2.467029333114624,0.0,0.0317923761904239,1.9238673448562624,0.3927033245563507,0.0477679632604122,0.4916905760765075,0.0,0.0,1.0,13.0,4.0,3.0,0.1138666644692421,0.1443845629692077,-5.511088371276856
LOXWIXFBTWDIFP-UHFFFAOYSA-N,LOXWIXFBTWDIFP,O=C(Nc1cccnc1Cl)c1cccc(F)c1,geom_drugs,True,batch3,-5.560391426086426,0.3904589116573334,1.5322835445404053,1.3500254154205322,2.91292667388916,0.7261075377464294,1.0,0.9548940062522888,0.8235294222831726,0.0,2.254201412200928,0.0,0.0,1.453202247619629,0.6757241487503052,0.0,1.0,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1394894421100616,-5.560391426086426
LOYDLLLZTLGYCE-UHFFFAOYSA-N,LOYDLLLZTLGYCE,FC(F)(F)c1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch3,-5.473962306976318,0.378564715385437,0.3950759470462799,1.923258662223816,3.336693048477173,0.7574766874313354,1.0,1.0,1.0,0.0,2.374793291091919,0.0,0.0295557957142591,1.4385254383087158,0.5617617964744568,0.0641983821988105,0.8351243138313293,0.0,0.0,6.0,26.0,2.0,2.0,0.0,0.1141920611262321,-5.473962306976318
LOZHRRULCDUFNP-UHFFFAOYSA-N,LOZHRRULCDUFNP,CC1(C)CC(=O)C=C(Nc2ccccc2O)C1,geom_drugs,True,batch3,-6.423189163208008,0.3198488056659698,2.565702676773072,3.5496954917907715,1.9615910053253167,0.8032687902450562,1.0,0.8932783007621765,0.7058823704719543,1.0,1.67081880569458,0.0,0.0,2.9420557022094727,0.5978778004646301,0.0,0.476772278547287,1.0,0.7805861830711365,6.0,16.0,2.0,2.0,0.0,0.1569580137729644,-6.423189163208008
LPGBFJNAZBWSQY-UHFFFAOYSA-N,LPGBFJNAZBWSQY,Cn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2,geom_drugs,True,batch3,-4.37226676940918,0.188883826136589,5.552041530609131,4.765316009521484,0.5815949440002441,0.8102079033851624,0.4958686828613281,0.3209904432296753,0.3529411852359772,1.0,1.789436101913452,0.0,0.0,1.9146904945373533,0.6749489903450012,0.0,1.0,0.0,0.0,3.0,5.0,2.0,2.0,0.0330833345651626,0.1365671455860138,-4.37226676940918
LPJGDGPZJLDWPD-UHFFFAOYSA-O,LPJGDGPZJLDWPD,Cc1cc([NH+]2CCCCCC2)nc2ccccc12,geom_drugs,True,batch3,-6.238217830657959,0.3425326645374298,3.218449115753174,2.5384199619293213,1.84411096572876,0.8727741837501526,1.0,1.0,0.6666666865348816,0.0,2.338425874710083,0.0,0.1205675303936004,2.875401496887207,0.6709223985671997,0.1237856075167656,0.8070237040519714,0.0,0.0,7.0,23.0,2.0,0.0,0.0,0.1279279142618179,-6.238217830657959
LPMSDVVUOUVOMW-UHFFFAOYSA-N,LPMSDVVUOUVOMW,O=C1N(c2ccccc2)c2ccccc2C1(O)C(F)(F)F,geom_drugs,True,batch3,-5.074932098388672,0.2457406669855117,4.043764591217041,3.14243221282959,1.5015718936920166,0.8404874801635742,0.8372156620025635,0.7198113203048706,0.4761904776096344,2.0,2.046827554702759,0.0,0.002484374679625,5.722829818725586,0.4924168586730957,0.0121969794854521,0.1333773136138916,0.0,0.0,6.0,13.0,2.0,1.0,0.0,0.4070768356323242,-5.074932098388672
LPNFNROQKIYLPG-UHFFFAOYSA-N,LPNFNROQKIYLPG,S=C(c1c[nH]c2ccccc12)N1CCOCC1,geom_drugs,True,batch3,-5.425963878631592,0.2777056097984314,4.291683197021484,3.270048379898072,1.857028603553772,0.7864372730255127,0.7813069820404053,0.7198113203048706,0.529411792755127,1.0,1.8487781286239624,0.0,0.0,3.692102432250977,0.6066796779632568,0.0,0.4292668104171753,0.0,0.0,4.0,13.0,1.0,3.0,0.0,0.133924201130867,-5.425963878631592
LPWUFYBASCWVCI-UHFFFAOYSA-N,LPWUFYBASCWVCI,Cc1ccc2nc(N3C(=O)CNC3=S)sc2c1,geom_drugs,True,batch3,-6.608783721923828,0.3690396845340729,2.026498317718506,3.2156662940979004,2.223583459854126,0.752802848815918,1.0,0.6679243445396423,0.8235294222831726,0.0,2.2844512462615967,0.0,0.0,2.2585020065307617,0.2443525344133377,0.0,0.637215256690979,0.0,0.0,2.0,11.0,4.0,1.0,0.0,0.2254849970340728,-6.608783721923828
LPWXUONYIRUZDS-UHFFFAOYSA-N,LPWXUONYIRUZDS,Cc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)nc1,geom_drugs,True,batch3,-5.723654747009277,0.3295594751834869,0.229220300912857,1.8439812660217283,3.274054527282715,0.8036702275276184,1.0,1.0,0.8947368264198303,0.0,2.3434743881225586,0.0,0.0,2.553195238113404,0.0,0.0,0.5316399931907654,0.0,0.0,2.0,17.0,3.0,1.0,0.0,0.2258979827165603,-5.723654747009277
LQENOSZPFHFJEF-BTWWVKSVSA-N,LQENOSZPFHFJEF,CC1=CC2=NC(=O)/C(=C/c3cccs3)C(=N)N2O1,geom_drugs,True,batch3,-6.529576778411865,0.3618696928024292,0.5006057024002075,1.6272014379501345,3.1253998279571533,0.7616917490959167,1.0,0.8892095685005188,0.9444444179534912,0.0,2.259591817855835,0.0,0.0,3.48343563079834,0.0,0.0,0.1015312820672988,0.0,0.0,6.0,14.0,5.0,1.0,0.0958333313465118,0.4214782118797302,-6.529576778411865
LQGUBLBATBMXHT-UHFFFAOYSA-N,LQGUBLBATBMXHT,Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,geom_drugs,True,batch3,-4.586877346038818,0.3116905689239502,4.468586921691895,5.433025360107422,1.9709190130233765,0.7673978209495544,0.8575721979141235,0.7198113203048706,0.5263158082962036,1.0,2.052807092666626,0.0,0.0,4.246791362762451,0.3573310375213623,0.0,0.5221303701400757,0.0,0.0,3.0,12.0,2.0,1.0,0.121666669845581,0.2096775621175766,-4.586877346038818
LQHIFJGLQXULDT-UHFFFAOYSA-N,LQHIFJGLQXULDT,O=C(Nc1ccon1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch3,-4.701836109161377,0.3359169661998749,3.2404699325561523,3.8093652725219727,1.3588238954544067,0.7419641613960266,0.7948304414749146,0.4466391503810882,0.5882353186607361,1.0,2.042010307312012,0.0,0.0431353077292442,3.352561712265014,0.4505234360694885,0.0433870330452919,0.3435124158859253,0.0,0.0,5.0,8.0,5.0,2.0,0.1193333342671394,0.1561637967824936,-4.701836109161377
LQONTBXCWPVGHE-UHFFFAOYSA-N,LQONTBXCWPVGHE,C=C1c2cc(C)ccc2NC(=O)N1c1ccccc1,geom_drugs,True,batch3,-7.907859802246094,0.3129909634590149,1.1624761819839478,2.673233985900879,2.888755798339844,0.8347240090370178,1.0,1.0,0.8947368264198303,1.0,2.0619637966156006,0.0,0.0315571650862693,2.079711675643921,0.3219028413295746,0.0431879721581935,0.7394387722015381,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.2098646908998489,-7.907859802246094
LQQLOHLECZYMOM-KAMYIIQDSA-N,LQQLOHLECZYMOM,CN1C=CC=C/C1=C(\C#N)c1nc2ccccc2[nH]1,geom_drugs,True,batch3,-5.787418365478516,0.3000585436820984,3.842207670211792,3.096827983856201,2.473047971725464,0.8125017881393433,0.9069556593894958,0.8454599976539612,0.5263158082962036,0.0,2.177070140838623,0.0,0.0,4.742309093475342,0.2382059246301651,0.0,0.2554545998573303,0.0,0.0,3.0,16.0,1.0,2.0,0.0,0.4099225103855133,-5.787418365478516
LREVPCIFJWUCOR-UHFFFAOYSA-N,LREVPCIFJWUCOR,O=C(Nc1ccccc1Br)c1cc[n+]([O-])cc1,geom_drugs,True,batch3,-6.515276908874512,0.367301732301712,1.317044734954834,1.2341800928115845,2.896982192993164,0.7549533843994141,1.0,1.0,0.8235294222831726,0.0,2.220682382583618,0.0,0.0,1.543734431266785,0.5847615599632263,0.0,1.0,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.1590922325849533,-6.515276908874512
LRUBLHAUBIRNHW-UHFFFAOYSA-N,LRUBLHAUBIRNHW,Cc1[nH]nc2c1C(c1ccccc1F)CC(=O)N2,geom_drugs,True,batch3,-4.082494735717773,0.2788846492767334,4.709197521209717,5.049205303192139,1.375180959701538,0.759856641292572,0.7021534442901611,0.4713665246963501,0.5,1.0,1.875531554222107,0.0,0.0,3.0381381511688232,0.5532044172286987,0.0,0.5097422003746033,0.0,0.0,1.0,8.0,3.0,1.0,0.0,0.0781896635890007,-4.082494735717773
LSLDVDYVICYINH-UHFFFAOYSA-O,LSLDVDYVICYINH,C1C[NH+](CC23CC4CC(CC(C4)C2)C3)CCO1,geom_drugs,True,batch3,-7.093242168426514,0.3052030801773071,1.70887553691864,1.8020811080932613,3.03004789352417,0.8727455139160156,1.0,1.0,0.7647058963775635,0.0,2.3095271587371826,0.0,0.0375833734869957,3.2718873023986816,0.2998153269290924,0.0752639174461364,0.3989452719688415,0.0,0.0,11.0,32.0,1.0,1.0,0.0,0.1271692961454391,-7.093242168426514
LSMWDKIFKGLNSW-UHFFFAOYSA-N,LSMWDKIFKGLNSW,O=C(NCc1ccccc1)c1ccc(Cl)cc1,geom_drugs,True,batch3,-5.900339603424072,0.3431482017040252,1.671294331550598,1.2695472240447998,2.512606143951416,0.7854337096214294,1.0,1.0,0.7647058963775635,0.0,2.4297049045562744,0.0,0.0,2.0716307163238525,0.4311138391494751,0.0,1.0,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.142011746764183,-5.900339603424072
LSNFXUKXVWPELG-UHFFFAOYSA-N,LSNFXUKXVWPELG,Cc1ccc(Cl)cc1NC(=O)c1ocnc1C,geom_drugs,True,batch3,-5.484726428985596,0.3625384569168091,0.4951659440994262,1.9436756372451784,3.365849018096924,0.7608602046966553,1.0,1.0,1.0,0.0,2.295719146728516,0.0,0.0,2.559921741485596,0.0,0.0,0.7377039194107056,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.1461251080036163,-5.484726428985596
LTAZELVXQRKVBB-UHFFFAOYSA-N,LTAZELVXQRKVBB,CN1C(=O)CSC1=NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch3,-6.490494728088379,0.2952032387256622,2.408619880676269,3.7543795108795166,2.287163257598877,0.8674982190132141,1.0,1.0,0.7222222089767456,0.0,2.104624509811402,0.0,0.0098286923021078,5.42799711227417,0.1572217643260955,0.0679957866668701,0.1205021888017654,0.0,0.0,7.0,26.0,1.0,0.0,0.0,0.129838615655899,-6.490494728088379
LTBKHBIPKHIHLF-UHFFFAOYSA-N,LTBKHBIPKHIHLF,NC1=NC(=Nc2ccccc2)c2ccccc21,geom_drugs,True,batch3,-6.379344463348389,0.3805943131446838,2.975181818008423,4.030087471008301,2.1604373455047607,0.7259354591369629,1.0,0.86733478307724,0.7647058963775635,1.0,1.908678770065308,0.0,0.0,4.235576629638672,0.2327912449836731,0.0,0.8613343238830566,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1965158432722091,-6.379344463348389
LTVZYWQESUCOAC-UHFFFAOYSA-N,LTVZYWQESUCOAC,O=C1CCCC2=C1C(c1cccs1)n1ncnc1N2,geom_drugs,True,batch3,-5.10948657989502,0.278087705373764,3.9361510276794434,4.592094898223877,1.545817494392395,0.8183512687683105,0.9150460958480836,0.7457547783851624,0.5263158082962036,2.0,2.0166497230529785,0.0,0.0,4.768837928771973,0.1263682544231414,0.0,0.4956467449665069,0.0,0.0,2.0,14.0,2.0,2.0,0.0,0.2028087079524994,-5.10948657989502
LUCTZVVMLJWEBP-UHFFFAOYSA-N,LUCTZVVMLJWEBP,NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2,geom_drugs,True,batch3,-4.884130001068115,0.3537364900112152,4.373301982879639,4.441274166107178,0.9838340878486632,0.7241576910018921,0.885080873966217,0.8235852122306824,0.529411792755127,1.0,1.945967555046081,0.0,0.0010576783679425,6.279151439666748,0.2306522876024246,0.011317721568048,0.6768164038658142,1.0,0.8047826290130615,5.0,17.0,1.0,1.0,0.0037916665896773,0.1453470289707183,-4.884130001068115
LUMLVGCVUNDLJG-UHFFFAOYSA-N,LUMLVGCVUNDLJG,Cn1cc(C(=O)NCc2ccc(F)cc2)cn1,geom_drugs,True,batch3,-5.748109340667725,0.377798467874527,1.8540763854980469,1.5804784297943115,2.5841619968414307,0.7419641613960266,1.0,0.7976417541503906,0.7058823704719543,0.0,2.444404125213623,0.0,0.0,1.94902777671814,0.3087301850318908,0.0,0.6785390377044678,0.0,0.0,6.0,16.0,4.0,1.0,0.0,0.1739357560873031,-5.748109340667725
LUVYZAVODUMXMX-UHFFFAOYSA-N,LUVYZAVODUMXMX,O=C1Nc2ccc(Br)cc2C1=C1CCCCC1,geom_drugs,True,batch3,-5.411080360412598,0.277886301279068,4.429799556732178,3.5097005367279053,1.6581430435180664,0.8033548593521118,0.8323981761932373,0.7709025740623474,0.5882353186607361,1.0,2.047147750854492,0.0,0.0,4.624906539916992,0.6475591659545898,0.0,0.6100659966468811,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1610004156827926,-5.411080360412598
LVPDLFYFFHXCQY-UHFFFAOYSA-N,LVPDLFYFFHXCQY,O=C(Nc1ccccc1F)c1ccc2c(c1)OCO2,geom_drugs,True,batch3,-5.942323684692383,0.3524234592914581,1.4054948091506958,3.011650800704956,2.5292887687683105,0.7735340595245361,1.0,1.0,0.8421052694320679,0.0,2.3612656593322754,0.0,0.0,3.058375358581543,0.0,0.0,0.3601168096065521,0.0,0.0,1.0,20.0,2.0,2.0,0.0,0.1664404869079589,-5.942323684692383
LVPFOOUKUCCKIN-UHFFFAOYSA-N,LVPFOOUKUCCKIN,Cc1ccc(C)c(NC(=S)c2ccccn2)c1,geom_drugs,True,batch3,-4.735833644866943,0.2918405830860138,3.874584913253784,3.927057027816773,0.8089258074760437,0.8062795996665955,0.8566001057624817,0.6201061010360718,0.5882353186607361,0.0,2.1536498069763184,0.0,0.0,3.779728889465332,0.4975422322750091,0.0,1.0,0.0,0.0,4.0,11.0,2.0,1.0,0.0,0.1420481204986572,-4.735833644866943
LVUDIWHCHFHYEK-UHFFFAOYSA-O,LVUDIWHCHFHYEK,Brc1ccc2c(c1)C(OC1C[NH+]3CCC1CC3)c1ccccc1CS2,geom_drugs,True,batch3,-4.356611728668213,0.2815435826778412,4.13343620300293,4.522223472595215,1.415888786315918,1.2050179243087769,1.0,1.0,0.4399999976158142,0.0,2.296926021575928,0.0,0.0699665322899818,3.835707902908325,0.2416932582855224,0.1548095047473907,0.5821528434753418,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.1153629049658775,-4.356611728668213
LWKZVAJQVNSTMR-UHFFFAOYSA-N,LWKZVAJQVNSTMR,CCCN1C(=S)c2ccccc2C1c1ccccc1,geom_drugs,True,batch3,-4.323925018310547,0.2511427402496338,4.436453342437744,4.469013214111328,0.8714559078216553,0.907670259475708,0.9069556593894958,0.8454599976539612,0.5263158082962036,0.0,2.180926322937012,0.0,0.0,5.296231746673584,0.5396355390548706,0.0,1.0,0.0,0.0,2.0,15.0,1.0,1.0,0.0,0.1432292014360427,-4.323925018310547
LWPCHBVDMXCYNP-UHFFFAOYSA-N,LWPCHBVDMXCYNP,O=c1ccc(N=Nc2ccccc2)ccc1O,geom_drugs,True,batch3,-5.023811340332031,0.3839608132839203,0.5654870867729187,1.3180160522460938,3.124873876571656,0.7216343879699707,1.0,0.9670400023460388,0.8823529481887817,1.0,1.908740997314453,0.0,0.0,4.528677940368652,0.4451808035373688,0.0,1.0,0.0,0.0,1.0,16.0,4.0,1.0,0.0336666665971279,0.2161014378070831,-5.023811340332031
LWQDMNUHGJFAJX-UHFFFAOYSA-N,LWQDMNUHGJFAJX,O=[n+]1cc(-c2ccccc2)n([O-])c2c1CCC2,geom_drugs,True,batch3,-6.675695896148682,0.4339414834976196,2.747288227081299,1.932128667831421,2.180468797683716,0.7396989464759827,1.0,0.8932783007621765,0.7647058963775635,1.0,1.9227781295776367,0.0,0.1429291516542434,2.315687894821167,0.8402603268623352,0.1737905740737915,1.0,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1380485743284225,-6.675695896148682
LWRJZRKBDFDIEU-UHFFFAOYSA-N,LWRJZRKBDFDIEU,Cc1ccc(N2Cc3ccccc3C2=S)cc1,geom_drugs,True,batch3,-5.29789924621582,0.3418526351451874,3.649324178695679,4.417809963226318,1.967046141624451,0.7871254682540894,1.0,0.8973469734191895,0.6470588445663452,0.0,2.24187970161438,0.0,0.0,5.045699119567871,0.2997529804706573,0.0,0.7681779861450195,0.0,0.0,3.0,18.0,1.0,1.0,0.0,0.1681145876646042,-5.29789924621582
LWSREXGTQFTMKI-UHFFFAOYSA-N,LWSREXGTQFTMKI,OC1(C(F)(F)F)CC(c2ccc3ccccc3c2)=NO1,geom_drugs,True,batch3,-6.655358791351318,0.3192780911922455,2.7582693099975586,2.057937860488892,1.5962096452713013,0.8057347536087036,1.0,1.0,0.699999988079071,1.0,2.049745559692383,0.0,0.0026645108591765,5.56593132019043,0.6147930026054382,0.0107987243682146,0.3698105812072754,0.0,0.0,4.0,20.0,1.0,2.0,0.0,0.1206313297152519,-6.655358791351318
LWSVUFOPFMPAIG-UHFFFAOYSA-N,LWSVUFOPFMPAIG,O=C(Nc1ccncc1)Nc1ccc(F)cc1,geom_drugs,True,batch3,-5.080249786376953,0.4088092446327209,2.2459561824798584,3.731239080429077,2.219204425811768,0.7146953344345093,1.0,0.7198113203048706,0.7058823704719543,0.0,2.203741312026977,0.0,0.021123057231307,3.5758776664733887,0.0,0.0437649525701999,0.4847479164600372,0.0,0.0,2.0,13.0,4.0,1.0,0.0,0.4877646863460541,-5.080249786376953
LWYDDCLGQDQBBL-UHFFFAOYSA-N,LWYDDCLGQDQBBL,Fc1cccc(F)c1-n1c(CN2CCCC2)csc1=S,geom_drugs,True,batch3,-3.914029359817505,0.2777631282806396,4.418664932250977,3.375190258026123,0.2488277852535247,0.9211182594299316,0.9506452083587646,0.8017104268074036,0.449999988079071,0.0,2.4175243377685547,0.0,0.0441747680306434,1.9406893253326416,0.2441232055425644,0.1313370317220688,0.4504897594451904,0.0,0.0,9.0,18.0,2.0,1.0,0.0,0.1753585487604141,-3.914029359817505
LWYWHWROPISHLI-UHFFFAOYSA-N,LWYWHWROPISHLI,FC(F)(F)c1ccnc(NCc2ccco2)n1,geom_drugs,True,batch3,-4.964056491851807,0.4240418970584869,2.497464179992676,1.536212921142578,2.267395496368408,0.6833261847496033,1.0,0.8195165395736694,0.7647058963775635,0.0,2.1079933643341064,0.0,0.0058621694333851,4.890638828277588,0.8319287896156311,0.0119781577959656,0.3964831233024597,0.0,0.0,7.0,15.0,4.0,2.0,0.0,0.1566813439130783,-4.964056491851807
LWYZNGZJCVEAON-OVCLIPMQSA-N,LWYZNGZJCVEAON,Cc1cc(/C=N/O)c(C)n1-c1cccc(Cl)c1,geom_drugs,True,batch3,-5.050721645355225,0.3656683266162872,3.2100841999053955,2.689110040664673,1.913406014442444,0.7964731454849243,0.8508930802345276,0.6460495591163635,0.5882353186607361,1.0,1.8850213289260864,0.0,0.1736167818307876,2.728299140930176,0.7175466418266296,0.1835479438304901,0.9889731407165528,0.0,0.0,4.0,12.0,3.0,2.0,0.0,0.1628494560718536,-5.050721645355225
LXANPKRCLVQAOG-NSHDSACASA-N,LXANPKRCLVQAOG,O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1,geom_drugs,True,batch3,-6.157994270324707,0.4097165763378143,3.4095823764801025,2.6867897510528564,1.4035489559173584,0.6789677143096924,0.9479708671569824,0.8920621871948242,0.7058823704719543,1.0,1.8465255498886108,0.0,0.0191208366304636,5.024450778961182,0.6894289255142212,0.0439447835087776,0.350860446691513,0.0,0.0,2.0,15.0,1.0,2.0,0.0247666668146848,0.2418563514947891,-6.157994270324707
LXANPKRCLVQAOG-UHFFFAOYSA-N,LXANPKRCLVQAOG,O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1,geom_drugs,True,batch3,-6.157994270324707,0.4089765846729278,3.4095823764801025,2.6867897510528564,1.4035489559173584,0.6801720261573792,0.9479708671569824,0.8920621871948242,0.7058823704719543,1.0,1.8465255498886108,0.0,0.0191208366304636,5.024450778961182,0.6894289255142212,0.0439447835087776,0.350860446691513,0.0,0.0,2.0,15.0,1.0,2.0,0.0247666668146848,0.2418563514947891,-6.157994270324707
LXFUPIYWYMKPRK-UHFFFAOYSA-N,LXFUPIYWYMKPRK,O=C1Nc2ccccc2C1=Nc1cccc(Cl)c1,geom_drugs,True,batch3,-7.160738468170166,0.3441712558269501,0.5413472652435303,1.405747890472412,3.2020785808563232,0.7713261842727661,1.0,1.0,0.8888888955116272,1.0,2.007887125015259,0.0,0.0,1.7471843957901,0.4843023419380188,0.0,0.7199598550796509,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.2281209826469421,-7.160738468170166
LXGDQFHGGMIMND-UHFFFAOYSA-N,LXGDQFHGGMIMND,NC(=O)c1cc(Br)cc2c3c([nH]c12)CCCC3,geom_drugs,True,batch3,-6.686477184295654,0.3194547891616821,3.6537256240844727,4.47377872467041,1.945546507835388,0.7852903008460999,0.984786093235016,0.8973469734191895,0.5882353186607361,2.0,1.887287139892578,0.0,0.0,7.143414974212647,0.1091208010911941,0.0,0.6577671766281128,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.1355803608894348,-6.686477184295654
LXOFDRFYSDHQTI-UHFFFAOYSA-O,LXOFDRFYSDHQTI,Fc1ccc(CN2C3=NCCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch3,-5.890433311462402,0.2707565128803253,4.306939125061035,3.2114920616149902,0.733426570892334,0.9204301238059998,0.9576265215873718,0.8701874017715454,0.523809552192688,0.0,2.109267234802246,0.0,0.0242829471826553,4.899462699890137,0.6081445813179016,0.049989741295576,0.6599603891372681,0.0,0.0,4.0,16.0,1.0,0.0,0.0,0.126133993268013,-5.890433311462402
LXPDPGWVZGTPTC-UHFFFAOYSA-N,LXPDPGWVZGTPTC,Fc1cccc(NC(=S)N2CCc3ccccc32)c1,geom_drugs,True,batch3,-5.527790546417236,0.2675629258155823,3.821398258209229,3.4554264545440674,0.935599148273468,0.8484300971031189,0.9072709679603576,0.6707769632339478,0.5789473652839661,1.0,2.08725380897522,0.0,0.0,4.182136058807373,0.4226879775524139,0.0,0.4950340390205383,0.0,0.0,5.0,12.0,2.0,2.0,0.0,0.1495935022830963,-5.527790546417236
LYIOYMUIZFUFJR-UHFFFAOYSA-N,LYIOYMUIZFUFJR,CC1=C(Sc2ccccn2)C(=O)NC(C)(C)C1,geom_drugs,True,batch3,-6.4966325759887695,0.3054319322109222,2.22829818725586,1.586054801940918,2.4544458389282227,0.8242294192314148,1.0,0.7935730814933777,0.7647058963775635,1.0,1.706310510635376,0.0,0.0,2.668213367462158,0.440220832824707,0.0,0.8355787992477417,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.1823484450578689,-6.4966325759887695
LYLRKHIYOIIEEJ-UHFFFAOYSA-N,LYLRKHIYOIIEEJ,CSc1ccccc1NC(=O)c1cnccn1,geom_drugs,True,batch3,-5.548961639404297,0.3594072461128235,0.3595220446586609,1.4295985698699951,3.1835203170776367,0.7647598385810852,1.0,1.0,1.0,0.0,2.2021968364715576,0.0,0.0,0.679593563079834,0.9222208261489868,0.0,1.0,0.0,0.0,6.0,21.0,4.0,1.0,0.0,0.2285624891519546,-5.548961639404297
LZFBSWZQNARANH-UHFFFAOYSA-N,LZFBSWZQNARANH,Oc1ccc(CN2CCCCC2)c2cccnc12,geom_drugs,True,batch3,-4.658396720886231,0.3235462307929992,3.684380054473877,2.786479949951172,1.963123798370361,0.8341218829154968,1.0,1.0,0.5555555820465088,0.0,2.387756824493408,0.0,0.031968854367733,1.888481855392456,0.2377409487962722,0.0982906892895698,1.0,0.0,0.0,10.0,22.0,1.0,1.0,0.0,0.1302262544631958,-4.658396720886231
LZXAQBMRNVMKJW-UHFFFAOYSA-N,LZXAQBMRNVMKJW,O=C(Cc1ccccc1Cl)Nc1cccnc1,geom_drugs,True,batch3,-6.419686317443848,0.3561542332172394,1.6498414278030396,1.1322596073150637,2.1650195121765137,0.7688315510749817,1.0,1.0,0.8235294222831726,0.0,2.1038296222686768,0.0,0.0,0.8831053972244263,0.88786381483078,0.0,1.0,1.0,0.9366392493247986,7.0,20.0,2.0,1.0,0.0,0.1612465232610702,-6.419686317443848
MAAIWIZFBOEUJK-UHFFFAOYSA-N,MAAIWIZFBOEUJK,O=C(Nc1ccccc1C(F)(F)F)c1ccsc1,geom_drugs,True,batch3,-6.072553634643555,0.3747663199901581,1.2696348428726196,2.677415609359741,2.819862365722656,0.748903214931488,1.0,1.0,0.9444444179534912,0.0,2.288440704345703,0.0,0.0057183261960744,2.806828022003174,0.0,0.0118872849270701,0.574130117893219,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.7530274391174316,-6.072553634643555
MADRVGBADLFHMO-UHFFFAOYSA-N,MADRVGBADLFHMO,C1=Cc2cccc(OCC3CNCCO3)c2C1,geom_drugs,True,batch3,-6.195075511932373,0.3474845886230469,1.5086216926574707,3.036982536315918,2.719731569290161,0.7908530235290527,1.0,1.0,0.8235294222831726,1.0,1.9032028913497925,0.0,0.0410295650362968,5.490957260131836,0.3079738616943359,0.1523856073617935,0.7973400354385376,0.0,0.0,5.0,23.0,2.0,2.0,0.0,0.1123973131179809,-6.195075511932373
MAHQFZCTVDFVNK-UHFFFAOYSA-N,MAHQFZCTVDFVNK,CC1=C(c2ccccc2)[N+](=O)C2(CCCC2)N1[O-],geom_drugs,True,batch3,-4.798120975494385,0.2472469061613083,4.400781631469727,3.40413236618042,1.721776843070984,0.8251183032989502,0.7198113203048706,0.7198113203048706,0.4444444477558136,0.0,2.3763527870178223,0.0,0.0054230312816798,5.190025329589844,0.7432913780212402,0.0145953800529241,0.6219089031219482,0.0,0.0,5.0,13.0,0.0,0.0,0.0,0.1438184529542923,-4.798120975494385
MATVPDBTWMRCSZ-UHFFFAOYSA-N,MATVPDBTWMRCSZ,CC(Nc1ccccc1)c1cc(Cl)ccc1O,geom_drugs,True,batch3,-6.238811016082764,0.2695594131946563,3.577645778656006,4.372368335723877,1.6479135751724243,0.8013190031051636,0.8331938982009888,0.7457547783851624,0.529411792755127,2.0,1.6535290479660034,0.0,0.0,3.320803165435791,0.7915946841239929,0.0,1.0,1.0,0.2739663422107696,4.0,14.0,1.0,2.0,0.0,0.1672655940055847,-6.238811016082764
MBILNBCBYUIXFV-UHFFFAOYSA-N,MBILNBCBYUIXFV,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)cs1,geom_drugs,True,batch3,-6.401103973388672,0.3300143480300903,0.8549684286117554,2.361719846725464,3.258028507232666,0.8030394315719604,1.0,1.0,0.8333333134651184,0.0,2.2282299995422363,0.0,0.0,3.513597249984741,0.0,0.0,0.2829180955886841,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.2169150412082672,-6.401103973388672
MBJXBYVPWYHBLY-UHFFFAOYSA-N,MBJXBYVPWYHBLY,CN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,geom_drugs,True,batch3,-5.3509202003479,0.3720587790012359,3.1432080268859863,2.166587352752685,1.3743594884872437,0.7482437491416931,0.9682974219322203,0.6460495591163635,0.7058823704719543,0.0,2.4338138103485107,0.0,0.0161289814859628,2.0819928646087646,0.1986796557903289,0.0440907403826713,0.8579617738723755,0.0,0.0,5.0,12.0,5.0,1.0,0.0,0.169190302491188,-5.3509202003479
MCFLFEAFWPYCGR-UHFFFAOYSA-N,MCFLFEAFWPYCGR,O=C1CCCc2c1nc(-c1ccc(F)cc1)n2O,geom_drugs,True,batch3,-6.738802433013916,0.3723635673522949,3.1116702556610107,4.2840776443481445,2.619014978408813,0.7515698671340942,1.0,0.7457547783851624,0.6666666865348816,1.0,1.808316349983216,0.0,0.0273932479321956,5.3716888427734375,0.1117860153317451,0.1781279444694519,0.3335277736186981,0.0,0.0,4.0,14.0,4.0,1.0,0.0,0.1516970098018646,-6.738802433013916
MCGCWNGBOJJTEP-OWBHPGMISA-N,MCGCWNGBOJJTEP,CC(C)CC12CN3CCN(CC(C3)/C1=N/O)C2,geom_drugs,True,batch3,-6.252745151519775,0.333542913198471,0.5631994009017944,1.5739611387252808,3.412564992904663,0.8470250964164734,1.0,1.0,0.9411764740943908,0.0,2.2135226726531982,0.0,0.0711258351802825,2.59152889251709,0.0,0.156046986579895,0.1692039370536804,0.0,0.0,13.0,30.0,4.0,2.0,0.0,0.3452316522598266,-6.252745151519775
MCTCYCJSZVAUOX-UHFFFAOYSA-N,MCTCYCJSZVAUOX,CC(C)C(=O)Nc1ccc2c3c(cccc13)CC2,geom_drugs,True,batch3,-4.99796199798584,0.2791033685207367,4.34602165222168,4.978074073791504,1.6021090745925903,0.829103946685791,0.8672278523445129,0.7238799929618835,0.5,0.0,2.123502731323242,0.0,0.0,2.719233274459839,0.0,0.0,0.7431164979934692,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1437421590089798,-4.99796199798584
MCZZWXBYTBMLNT-UHFFFAOYSA-N,MCZZWXBYTBMLNT,O=C(c1ccc(OC(F)(F)F)cc1)c1ncc[nH]1,geom_drugs,True,batch3,-5.93452787399292,0.3955578207969665,2.088330268859864,1.542590856552124,2.376702785491944,0.7074695229530334,1.0,0.8932783007621765,0.7222222089767456,1.0,2.0737695693969727,0.0,0.0018479297868907,5.455643177032471,0.6478947401046753,0.0065932590514421,0.4877864420413971,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.158501535654068,-5.93452787399292
MDBPFVSVLGYVCQ-UHFFFAOYSA-N,MDBPFVSVLGYVCQ,CN1CCN(C(=O)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch3,-6.071813106536865,0.3750492632389068,0.3371694684028625,2.047249555587769,3.1106228828430176,0.779125452041626,1.0,1.0,0.9411764740943908,0.0,2.2091968059539795,0.0,0.0600377582013607,2.0913569927215576,0.611875593662262,0.0816340148448944,0.525449275970459,0.0,0.0,10.0,25.0,4.0,3.0,0.0,0.1568772196769714,-6.071813106536865
MDDVOSSRTNAXHJ-UHFFFAOYSA-N,MDDVOSSRTNAXHJ,COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1,geom_drugs,True,batch3,-5.2280988693237305,0.4173462390899658,1.3028032779693604,1.4176335334777832,2.3567707538604736,0.6889175772666931,1.0,0.8932783007621765,0.8235294222831726,1.0,2.044940710067749,0.0,0.0212704185396432,1.83587908744812,0.6991046667098999,0.0338698029518127,0.4548808634281158,0.0,0.0,4.0,16.0,4.0,2.0,0.0,0.1264004856348037,-5.2280988693237305
MDGLKMXWHKGENE-UHFFFAOYSA-O,MDGLKMXWHKGENE,Nc1nc([NH+]2CCCCC2)nc2ccccc12,geom_drugs,True,batch3,-6.258733749389648,0.3490324914455414,2.90316128730774,2.138777494430542,2.1998507976531982,0.7789821028709412,1.0,0.9232904314994812,0.7058823704719543,1.0,1.6970477104187012,0.0,0.0241962131112813,1.5351910591125488,0.7713755369186401,0.0483803302049636,1.0,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1239057183265686,-6.258733749389648
MDMWKXBMIDPICX-UHFFFAOYSA-N,MDMWKXBMIDPICX,O=C(Cc1cccs1)NCc1ccc(F)cc1,geom_drugs,True,batch3,-5.953379154205322,0.3483681380748749,1.8741295337677,3.25415301322937,2.26485013961792,0.7786953449249268,1.0,0.9711086750030518,0.7647058963775635,0.0,2.391083240509033,0.0,0.0,2.198749542236328,0.1573226153850555,0.0,0.7045444846153259,0.0,0.0,1.0,19.0,2.0,0.0,0.0,0.1342274993658065,-5.953379154205322
MDNWOSOZYLHTCG-UHFFFAOYSA-N,MDNWOSOZYLHTCG,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,geom_drugs,True,batch3,-6.504595756530762,0.2801344990730285,3.930884599685669,3.631168127059937,2.342992782592773,0.7813906669616699,0.8154609799385071,0.7595522999763489,0.529411792755127,2.0,1.6462236642837524,0.0,0.0,5.651304244995117,0.3734744787216186,0.0,1.0,1.0,0.2974416017532348,4.0,14.0,1.0,2.0,0.0,0.1212526485323906,-6.504595756530762
MDRYWYLVPVKJFE-UHFFFAOYSA-N,MDRYWYLVPVKJFE,O=S(=O)(Nc1ccncc1Cl)c1ccccc1,geom_drugs,True,batch3,-3.8377068042755127,0.3567091524600982,3.0537750720977783,2.526020765304565,2.5482327938079834,0.7625806331634521,0.9822149872779846,0.6339035630226135,0.7058823704719543,0.0,2.1107306480407715,0.0,0.0,3.299278497695923,0.6474117040634155,0.0,0.7976821064949036,0.0,0.0,4.0,11.0,4.0,0.0,0.0,0.1493231803178787,-3.8377068042755127
MDVXHMPADQICQN-UHFFFAOYSA-N,MDVXHMPADQICQN,O=C1Nc2ccccc2C1=Nc1ccc(Br)cc1,geom_drugs,True,batch3,-7.373605728149414,0.3311963677406311,1.082242488861084,1.398917555809021,2.901801109313965,0.7879856824874878,1.0,1.0,0.8888888955116272,1.0,1.8225388526916504,0.0,0.0,1.7381922006607056,0.5725802779197693,0.0,0.8596472144126892,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.2625929415225982,-7.373605728149414
MEDCLNYIYBERKO-UHFFFAOYSA-O,MEDCLNYIYBERKO,Cc1cc(C)c([NH3+])c(C#Cc2cccc(F)c2)n1,geom_drugs,True,batch3,-5.4744391441345215,0.2684118747711181,3.996890544891357,4.359719276428223,1.0412847995758057,0.8117562532424927,0.8183004260063171,0.8183004260063171,0.5555555820465088,1.0,1.902816653251648,0.0,0.0,8.413126945495605,0.0535318255424499,0.0,0.1751687079668045,0.0,0.0,2.0,14.0,0.0,0.0,0.0,0.1238973513245582,-5.4744391441345215
MEGOIUHMPKNLSN-UHFFFAOYSA-N,MEGOIUHMPKNLSN,CN1CCCN(C(=O)c2cccc(Br)c2)CC1,geom_drugs,True,batch3,-6.665302753448486,0.3119379878044128,0.2272864282131195,1.896665453910828,3.2565271854400635,0.8492043018341064,1.0,1.0,0.8823529481887817,0.0,2.120044946670532,0.0,0.0258341934531927,5.086915016174316,0.2769398391246795,0.1258333325386047,0.9798016548156738,0.0,0.0,7.0,26.0,3.0,1.0,0.0,0.1780069023370742,-6.665302753448486
MEWDLKFIQDINLZ-UHFFFAOYSA-N,MEWDLKFIQDINLZ,O=c1[nH]c(C2CCCCC2)nc2ccccc12,geom_drugs,True,batch3,-6.179208278656006,0.3404127061367035,3.4687588214874268,2.723057508468628,1.7973380088806152,0.7760860323905945,1.0,0.8754721879959106,0.5882353186607361,1.0,1.810225367546081,0.0,0.0,4.762285232543945,0.4755457043647766,0.0,0.436974287033081,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1798577457666397,-6.179208278656006
MEXPXLPUVFBQGJ-UHFFFAOYSA-O,MEXPXLPUVFBQGJ,c1ccc(C2C[NH2+]CCc3ccccc32)cc1,geom_drugs,True,batch3,-6.239391803741455,0.3484643995761871,3.606827974319458,2.522862434387207,1.221918702125549,0.8109247088432312,1.0,1.0,0.6470588445663452,1.0,1.7071826457977295,0.0,0.0756636783480644,4.760843753814697,0.517063558101654,0.139122724533081,0.756703794002533,0.0,0.0,7.0,20.0,0.0,1.0,0.0,0.186153307557106,-6.239391803741455
MFOOGZWOWXURTC-UHFFFAOYSA-N,MFOOGZWOWXURTC,NC1=NC(=Nc2ccc(Cl)cc2)c2ccccc21,geom_drugs,True,batch3,-5.848464488983154,0.3360690176486969,2.59392523765564,3.824448823928833,2.495628595352173,0.7816487550735474,1.0,0.85518878698349,0.7222222089767456,1.0,2.0588529109954834,0.0,0.0,4.278042793273926,0.0,0.0,0.1702955961227417,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1159237623214721,-5.848464488983154
MFTCDLHOSXUWJT-UHFFFAOYSA-N,MFTCDLHOSXUWJT,Cc1n[nH]c(C)c1N=Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch3,-3.5510470867156982,0.2844656705856323,4.144123077392578,3.582986831665039,2.9363956451416016,0.7871254682540894,0.7704521417617798,0.4985260963439941,0.529411792755127,0.0,2.306305170059204,0.0,0.0,2.507169246673584,0.0,0.0,0.3770561218261719,0.0,0.0,3.0,10.0,4.0,0.0,0.0,0.155494287610054,-3.5510470867156982
MFTQVGDCDPWPGZ-UHFFFAOYSA-N,MFTQVGDCDPWPGZ,COc1ccc(NC(=S)c2ccncc2)cc1,geom_drugs,True,batch3,-4.898167133331299,0.3467146456241607,2.857404947280884,3.713392734527588,1.645753264427185,0.7808172106742859,1.0,0.8454599976539612,0.7058823704719543,0.0,2.270925521850586,0.0,0.0,4.211799621582031,0.3678182065486908,0.0,0.9056547284126282,0.0,0.0,5.0,16.0,2.0,2.0,0.0,0.1714427471160888,-4.898167133331299
MGSVAWXAVKWGOR-UHFFFAOYSA-N,MGSVAWXAVKWGOR,CC1CC2=C(C(=O)O1)C(C)Nc1ccccc1N2,geom_drugs,True,batch3,-6.237358570098877,0.3235410749912262,3.0045504570007324,3.6013340950012207,1.6240830421447754,0.8083440661430359,1.0,0.9711086750030518,0.7777777910232544,1.0,1.8683491945266724,0.0,0.0162541680037975,1.9871222972869875,0.229896530508995,0.0469585210084915,0.6389528512954712,0.0,0.0,4.0,19.0,4.0,3.0,0.0,0.1528242379426956,-6.237358570098877
MGYSTJWQWHWNFM-UHFFFAOYSA-N,MGYSTJWQWHWNFM,COc1ccc(Cl)cc1NC(=O)c1ccco1,geom_drugs,True,batch3,-4.597189426422119,0.3611205816268921,2.648374080657959,2.0932929515838623,2.114173173904419,0.7468386888504028,0.9490330815315248,0.6938678622245789,0.7058823704719543,0.0,2.153749704360962,0.0,0.0,1.8680285215377808,0.3407559692859649,0.0,1.0,0.0,0.0,2.0,11.0,4.0,3.0,0.0,0.1393356770277023,-4.597189426422119
MGZKYLXPDFPSHU-FYWRMAATSA-O,MGZKYLXPDFPSHU,O/N=C(\C[n+]1ccccc1)c1ccc(Br)cc1,geom_drugs,True,batch3,-5.9387030601501465,0.4049197733402252,3.132737874984741,2.7273061275482178,1.6655904054641724,0.798336923122406,1.0,0.8454599976539612,0.7058823704719543,1.0,1.7490692138671875,0.0,0.1810620725154876,3.034654140472412,0.6288405060768127,0.1823038458824157,0.1733489334583282,1.0,0.7811600565910339,4.0,16.0,3.0,1.0,0.0,0.2533326148986816,-5.9387030601501465
MHCMXSJGONFMQQ-UHFFFAOYSA-N,MHCMXSJGONFMQQ,Cc1ccc(CSc2cc(C)[nH]c(=O)n2)cc1,geom_drugs,True,batch3,-5.550870895385742,0.338291734457016,1.264457941055298,2.8768908977508545,2.758314371109009,0.8015483617782593,1.0,1.0,0.9411764740943908,1.0,2.0519344806671143,0.0,0.0382166840136051,2.4194631576538086,0.0194779876619577,0.0445041097700595,0.6443271636962891,1.0,0.5260698199272156,6.0,21.0,3.0,1.0,0.0,0.0800749734044075,-5.550870895385742
MHLBWXVMZIFVDJ-UHFFFAOYSA-N,MHLBWXVMZIFVDJ,O=C1CN(C(=O)c2ccco2)c2ccccc2N1,geom_drugs,True,batch3,-4.6575469970703125,0.3585822880268097,3.740062713623047,4.773865222930908,2.1124427318573,0.7407025098800659,0.9190678596496582,0.7457547783851624,0.6111111044883728,0.0,2.286222219467163,0.0,0.0,3.9232077598571777,0.0,0.0,0.2583438158035278,0.0,0.0,3.0,14.0,3.0,1.0,0.0254999995231628,0.1436302214860916,-4.6575469970703125
MHNWGCUMEYITOR-WDZFZDKYSA-N,MHNWGCUMEYITOR,Cn1cc(/C=C2\SC(=O)NC2=S)c2ccccc21,geom_drugs,True,batch3,-5.080271244049072,0.2799237966537475,4.159472465515137,4.519705772399902,1.3124825954437256,0.807684600353241,0.8129236698150635,0.4944573938846588,0.5555555820465088,0.0,2.4566924571990967,0.0,0.0,1.97538423538208,0.4196169078350067,0.0,0.686229944229126,0.0,0.0,2.0,8.0,2.0,1.0,0.0,0.2305724471807479,-5.080271244049072
MHRQBOZRJSWRDY-UHFFFAOYSA-N,MHRQBOZRJSWRDY,Cc1ccccc1NC(=S)NCc1ccco1,geom_drugs,True,batch3,-5.608707904815674,0.3301800787448883,1.712734937667847,3.0853989124298096,2.226476669311523,0.80281001329422,1.0,0.94516521692276,0.7647058963775635,0.0,2.116541624069214,0.0,0.0,3.5627360343933105,0.0,0.0,0.8152634501457214,0.0,0.0,4.0,18.0,2.0,3.0,0.0,0.1637561470270156,-5.608707904815674
MICTYNWYKSEEBB-FSEMZKDTSA-N,MICTYNWYKSEEBB,C[C@@H]1NC(=O)/C(=C\c2ccccc2Cl)NC1=O,geom_drugs,True,batch3,-8.488149642944336,0.3419157862663269,0.9895939230918884,2.4135539531707764,2.8832569122314453,0.7616344094276428,1.0,1.0,0.8823529481887817,2.0,1.7214473485946655,0.0,0.0,2.8985016345977783,0.0,0.0,0.4848977327346802,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.2048014849424362,-8.488149642944336
MINSANSNCSFRBU-UHFFFAOYSA-N,MINSANSNCSFRBU,O=C1NC2(CCCCC2)N=C1c1ccc(F)cc1,geom_drugs,True,batch3,-7.13774299621582,0.3325790464878082,0.1326646953821182,1.8625693321228027,3.3555474281311035,0.7995125651359558,1.0,1.0,0.9444444179534912,0.0,2.152416706085205,0.0,0.0,2.839699029922486,0.0,0.0,0.4231698513031006,0.0,0.0,8.0,25.0,3.0,1.0,0.0,0.1940149813890457,-7.13774299621582
MIOIKICKVVULMN-UHFFFAOYSA-N,MIOIKICKVVULMN,Nc1c(N2CCCCC2)c2ccccc2oc1=O,geom_drugs,True,batch3,-4.861997604370117,0.2627575099468231,5.18806791305542,5.655558109283447,1.288687825202942,0.8106093406677246,0.7894443273544312,0.7279486656188965,0.3888888955116272,1.0,2.0475308895111084,0.0,0.0016899924958124,6.855497360229492,0.4150926768779754,0.0477218627929687,0.3000504374504089,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1776041239500045,-4.861997604370117
MJFJKKXQDNNUJF-UHFFFAOYSA-O,MJFJKKXQDNNUJF,C[NH+]1CCCC(CC2c3ccccc3Sc3ccccc32)C1,geom_drugs,True,batch3,-4.610412120819092,0.2873355448246002,4.03672456741333,4.494203567504883,1.6641181707382202,1.0810896158218384,1.0,1.0,0.5909090638160706,0.0,2.2925827503204346,0.0,0.0803729891777038,1.736018180847168,0.3620954155921936,0.137344017624855,0.3068137168884277,0.0,0.0,6.0,28.0,1.0,1.0,0.0,0.1134640425443649,-4.610412120819092
MJHKVNYPSBHJGK-PDGQHHTCSA-N,MJHKVNYPSBHJGK,C[N+](C)(C)CC/C=C1/c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,-4.404641151428223,0.2507607042789459,4.121787071228027,4.760249137878418,1.515858173370361,1.1007311344146729,1.0,1.0,0.5,0.0,2.3375260829925537,0.0,0.0,3.098446846008301,0.5364728569984436,0.0,1.0,0.0,0.0,4.0,24.0,1.0,1.0,0.0,0.1512429118156433,-4.404641151428223
MJJKQQXGJLQESS-UHFFFAOYSA-N,MJJKQQXGJLQESS,O=C1CC(O)(C(F)(F)F)Oc2c1ccc1ccccc21,geom_drugs,True,batch3,-6.573312759399414,0.3332123756408691,2.266319274902344,1.765702724456787,2.13094449043274,0.7869533896446228,1.0,1.0,0.8500000238418579,1.0,2.077866792678833,0.0,0.0027295295149087,1.8201824426651,0.2434912621974945,0.0087867993861436,1.0,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.3380638360977173,-6.573312759399414
MJXMNXXEJMQWDX-UHFFFAOYSA-N,MJXMNXXEJMQWDX,CC1Cc2ccccc2N1C1=CC(=O)CCC1,geom_drugs,True,batch3,-5.420546054840088,0.3187230229377746,3.7725155353546143,4.515913963317871,2.097659111022949,0.7955555319786072,0.9328991174697876,0.8714034557342529,0.5882353186607361,0.0,2.262043237686157,0.0,0.0,5.558084487915039,0.5880275368690491,0.0,1.0,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.1781136691570282,-5.420546054840088
MKBLXMZDJGVPPR-ZSOIEALJSA-N,MKBLXMZDJGVPPR,N#C/C=C1\n2c(nc3ccccc32)OC12CCCCC2,geom_drugs,True,batch3,-5.635535717010498,0.290336400270462,3.829223155975342,4.069716930389404,1.3429450988769531,0.8682437539100647,1.0,1.0,0.6499999761581421,1.0,1.7566090822219849,0.0,0.0220364686101675,5.092594146728516,0.2448706924915313,0.1079128682613372,0.4030240476131439,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.2409326732158661,-5.635535717010498
MKFHVKKZYJCGRL-UHFFFAOYSA-N,MKFHVKKZYJCGRL,O=C1CC(c2cccs2)c2cc3c(cc2N1)OCO3,geom_drugs,True,batch3,-6.141300201416016,0.3287971019744873,3.354569435119629,4.394737243652344,1.9954348802566528,0.8047311902046204,1.0,0.8413913249969482,0.6842105388641357,0.0,2.112842559814453,0.0,0.0,1.997550368309021,0.3709985911846161,0.0,0.5465274453163147,0.0,0.0,5.0,14.0,3.0,3.0,0.0,0.1381129473447799,-6.141300201416016
MKGLNLRAMOEZEX-UHFFFAOYSA-N,MKGLNLRAMOEZEX,C=CCNC(=O)C1(c2ccccc2)CC1(Cl)Cl,geom_drugs,True,batch3,-5.489121913909912,0.3061191141605377,0.8352954387664795,2.2861592769622803,3.009352207183838,0.8391397595405579,1.0,1.0,0.8823529481887817,0.0,2.144308567047119,0.0,0.0,2.8028507232666016,0.0,0.0,0.7280409932136536,0.0,0.0,4.0,23.0,2.0,1.0,0.0,0.7975347638130188,-5.489121913909912
MKJFCRPHEMVJAD-UHFFFAOYSA-N,MKJFCRPHEMVJAD,S=C1Nc2cc(Cl)ccc2Sc2ccccc21,geom_drugs,True,batch3,-5.547306060791016,0.3332582712173462,3.678082466125488,3.954222917556762,1.2412492036819458,0.7852903008460999,1.0,0.8292453289031982,0.7058823704719543,1.0,1.7658075094223022,0.0,0.0,5.5988850593566895,0.0999335572123527,0.0,0.5026502013206482,0.0,0.0,0.0,13.0,1.0,1.0,0.0,0.1576437652111053,-5.547306060791016
MKWIUUISIFXUPZ-UHFFFAOYSA-N,MKWIUUISIFXUPZ,CC(=O)Nc1ccccc1Oc1ccccc1,geom_drugs,True,batch3,-5.616059303283691,0.3222256898880005,3.386427879333496,4.399794578552246,2.498687028884888,0.7598279714584351,0.8754252195358276,0.8195165395736694,0.5882353186607361,1.0,1.8051466941833496,0.0,0.0,7.341802597045898,0.0,0.0,0.5123013257980347,0.0,0.0,2.0,15.0,1.0,1.0,0.0,0.1224559545516967,-5.616059303283691
MKXZASYAUGDDCJ-UHFFFAOYSA-O,MKXZASYAUGDDCJ,COc1ccc2c(c1)C13CCCCC1C(C2)[NH+](C)CC3,geom_drugs,True,batch3,-5.784482479095459,0.2142558842897415,3.965910434722901,4.616802215576172,1.718279242515564,0.986838698387146,0.8276069760322571,0.7716982960700989,0.449999988079071,0.0,2.235947132110596,0.0,0.0003615652676671,7.726522445678711,0.1355389952659607,0.121290236711502,0.3687332570552826,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.2380821704864502,-5.784482479095459
MLNFMLDJGFROGH-UHFFFAOYSA-N,MLNFMLDJGFROGH,N#Cc1c(-c2ccc3c(c2)OCO3)cc[nH]c1=O,geom_drugs,True,batch3,-4.429797649383545,0.3402483761310577,4.183426380157471,3.4825150966644287,1.2817399501800537,0.7216917276382446,0.78532874584198,0.6419808864593506,0.5555555820465088,0.0,2.1887075901031494,0.0,0.0,1.7600733041763306,0.4501039683818817,0.0,0.6885650157928467,0.0,0.0,2.0,10.0,2.0,1.0,0.1007333323359489,0.16657754778862,-4.429797649383545
MLSCDEKVQLXLII-UHFFFAOYSA-N,MLSCDEKVQLXLII,CC1CC(C)CN(C(=O)Nc2ccccc2F)C1,geom_drugs,True,batch3,-6.200847625732422,0.3077898025512695,1.7595804929733276,3.1607468128204346,2.406611919403076,0.8530465960502625,1.0,1.0,0.9444444179534912,0.0,2.1437525749206543,0.0,0.0213093627244234,3.0500192642211914,0.0,0.0428590662777423,0.7382866144180298,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.1219709739089012,-6.200847625732422
MLVFPVIOWVSFJH-UHFFFAOYSA-N,MLVFPVIOWVSFJH,CNc1nc(Sc2ccccc2)cc(C(F)(F)F)n1,geom_drugs,True,batch3,-5.824709415435791,0.3109500706195831,3.332655429840088,4.517141819000244,2.5655510425567627,0.8139641284942627,0.9945148825645448,0.8195165395736694,0.5789473652839661,1.0,1.856286644935608,0.0,2.4111344828270376e-05,7.894670009613037,0.0,0.0119180772453546,0.5364404916763306,0.0,0.0,5.0,14.0,1.0,1.0,0.0,0.1336328089237213,-5.824709415435791
MMAJXKGUZYDTHV-UHFFFAOYSA-N,MMAJXKGUZYDTHV,OC1CN(C(c2ccccc2)c2ccccc2)C1,geom_drugs,True,batch3,-5.218104839324951,0.3667768239974975,3.615023374557495,4.594785213470459,2.1639015674591064,0.8446164727210999,1.0,1.0,0.6666666865348816,0.0,2.182730197906494,0.0,0.1419252157211303,2.9673821926116943,0.7000805735588074,0.1438581794500351,1.0,0.0,0.0,5.0,19.0,1.0,1.0,0.0,0.1718025505542755,-5.218104839324951
MMCSSJYRCPJCTH-UHFFFAOYSA-N,MMCSSJYRCPJCTH,Cc1nc(Cl)sc1C(=O)Nc1ccccc1Cl,geom_drugs,True,batch3,-5.513238906860352,0.3419183492660522,1.7643171548843384,3.267014980316162,2.434523582458496,0.7870393991470337,1.0,0.9548940062522888,0.8235294222831726,0.0,2.3259074687957764,0.0,0.0,3.452502727508545,0.3825388848781585,0.0,1.0,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1398422569036483,-5.513238906860352
MMKGJVJYGQNASQ-UHFFFAOYSA-N,MMKGJVJYGQNASQ,CC1CCCCN1C(=S)NC(=O)c1cccs1,geom_drugs,True,batch3,-4.730868339538574,0.3004405200481415,3.5068600177764893,4.405369281768799,2.384805202484131,0.848974883556366,1.0,0.8276538848876953,0.5882353186607361,0.0,2.342687606811523,0.0,0.0,6.092103958129883,0.0,0.0,0.3228176832199096,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1812078207731247,-4.730868339538574
MMQXMALZEYHTJX-UHFFFAOYSA-N,MMQXMALZEYHTJX,CC(C)=C1C(=O)NN(c2cccc(Cl)c2)C1=O,geom_drugs,True,batch3,-6.744200229644775,0.3602577745914459,1.8656816482543943,3.1648025512695312,2.7366952896118164,0.763698935508728,1.0,0.94516521692276,0.8235294222831726,0.0,2.153316259384156,0.0,0.0,2.3063206672668457,0.0,0.0,0.683809220790863,0.0,0.0,5.0,17.0,4.0,0.0,0.0,0.1464396864175796,-6.744200229644775
MMTHLJITAYVQCX-UHFFFAOYSA-O,MMTHLJITAYVQCX,Cc1c(C(=O)N2CC[NH2+]CC2)oc2ccccc12,geom_drugs,True,batch3,-7.070409297943115,0.3602571189403534,1.0270278453826904,1.2883049249649048,2.726595878601074,0.8206738233566284,1.0,1.0,0.9444444179534912,0.0,2.4329450130462646,0.0,0.0944092869758606,4.579461574554443,0.3120439648628235,0.1519221067428589,1.0,0.0,0.0,3.0,25.0,4.0,3.0,0.0,0.1564997285604477,-7.070409297943115
MMZFFPSIIQHAJA-UHFFFAOYSA-N,MMZFFPSIIQHAJA,O=C(NCc1cccc(Cl)c1)c1cccnc1,geom_drugs,True,batch3,-5.6944990158081055,0.3548541069030761,0.5858438014984131,2.290608167648315,3.09989070892334,0.7704659700393677,1.0,1.0,0.9411764740943908,0.0,2.4111971855163574,0.0,0.0,3.305572748184204,0.0,0.0,0.5863566398620605,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.135686308145523,-5.6944990158081055
MNDSOPUOAYGPGZ-UHFFFAOYSA-N,MNDSOPUOAYGPGZ,Cc1occc1C(=O)Nc1c(F)cc(F)cc1Br,geom_drugs,True,batch3,-6.100802898406982,0.3546718955039978,1.1208735704421997,2.6328513622283936,3.1251378059387207,0.7706953287124634,1.0,1.0,0.8888888955116272,0.0,2.2941370010375977,0.0,0.0,3.688186645507813,0.2850165367126465,0.0,0.7487901449203491,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.1236763671040535,-6.100802898406982
MNIXWAOXQJETKE-UHFFFAOYSA-N,MNIXWAOXQJETKE,Cc1ccc(NC(=O)Cc2ccsc2)cc1Cl,geom_drugs,True,batch3,-5.376636028289795,0.3241159915924072,0.7635255455970764,1.6050775051116943,3.219341993331909,0.8113548159599304,1.0,1.0,0.8823529481887817,0.0,2.422513723373413,0.0,0.0,3.078204870223999,0.0,0.0,0.5961368083953857,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1478081494569778,-5.376636028289795
MNLOJRNXKVIWEO-UHFFFAOYSA-N,MNLOJRNXKVIWEO,O=C(Nc1ccccc1)Nc1c(F)cccc1F,geom_drugs,True,batch3,-6.375786304473877,0.3830806910991668,2.136702537536621,3.1280319690704346,2.711557626724243,0.7474408745765686,1.0,0.8689712882041931,0.7777777910232544,0.0,2.244908809661865,0.0,0.0215670242905616,3.409107208251953,0.0,0.0436081551015377,0.3859709501266479,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.2287102937698364,-6.375786304473877
MNZHDYUFCVJFHW-UHFFFAOYSA-N,MNZHDYUFCVJFHW,O=C1NC(c2ccc(Br)cc2)Nc2ccccc21,geom_drugs,True,batch3,-6.1744585037231445,0.3281814455986023,1.853847622871399,3.236816167831421,2.6314940452575684,0.8055914044380188,1.0,0.9929835200309752,0.7777777910232544,0.0,2.2667787075042725,0.0,0.0,2.0649704933166504,0.9620758295059204,0.0,0.6384369134902954,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.1415859013795852,-6.1744585037231445
MNZVCRXTLKYQGL-UHFFFAOYSA-N,MNZVCRXTLKYQGL,O=C1CC(c2ccco2)Sc2ccccc2N1,geom_drugs,True,batch3,-7.380857467651367,0.35971200466156,1.2154444456100464,2.753822088241577,2.817603349685669,0.7519713044166565,1.0,1.0,0.9411764740943908,1.0,2.080824375152588,0.0,0.0,2.261360883712769,0.2079439610242843,0.0,0.6834604144096375,0.0,0.0,2.0,19.0,3.0,2.0,0.0,0.1612710803747177,-7.380857467651367
MOJGKORNGQFRSS-UHFFFAOYSA-O,MOJGKORNGQFRSS,Oc1ccc2[nH]cnc2c1C[NH+]1CCCCC1,geom_drugs,True,batch3,-6.5799174308776855,0.3434684872627258,3.016050338745117,4.408586502075195,2.371419906616211,0.7878709435462952,1.0,0.9751774072647096,0.6470588445663452,2.0,1.606440186500549,0.0,0.0492994040250778,2.5627472400665283,0.0,0.1091345995664596,1.0,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.2934645712375641,-6.5799174308776855
MOLYUUQPKIPDRW-UHFFFAOYSA-N,MOLYUUQPKIPDRW,CSc1ccccc1NC(=O)c1ccoc1C,geom_drugs,True,batch3,-5.639174938201904,0.3398237824440002,1.418398141860962,1.0576796531677246,2.425968170166016,0.7897921204566956,1.0,1.0,0.9411764740943908,0.0,2.158884286880493,0.0,0.0,1.7787069082260132,0.6479820013046265,0.0,1.0,0.0,0.0,10.0,21.0,3.0,2.0,0.0,0.2458575069904327,-5.639174938201904
MOMYHGFZBDBZFM-UHFFFAOYSA-N,MOMYHGFZBDBZFM,CN(C)c1c2ccccc2nc2c(F)c(F)c(F)c(F)c12,geom_drugs,True,batch3,-6.137853622436523,0.3475631177425384,3.489906549453736,2.620840787887573,1.6309938430786133,0.8332043290138245,0.9280347228050232,0.8665390610694885,0.6666666865348816,1.0,1.8379193544387813,0.0,0.1462839096784591,3.612218141555786,0.6188098788261414,0.1526320725679397,0.500115692615509,0.0,0.0,4.0,13.0,1.0,1.0,0.0,0.2759222090244293,-6.137853622436523
MOQSQIIRERDFDG-UHFFFAOYSA-N,MOQSQIIRERDFDG,Cc1ccc(NC(=O)c2ccccn2)c(Br)c1,geom_drugs,True,batch3,-5.813096523284912,0.3444500267505646,0.4051436185836792,2.0240728855133057,3.100851535797119,0.7837419509887695,1.0,1.0,1.0,0.0,2.4157657623291016,0.0,0.0,2.636876344680786,0.0,0.0,0.7346312403678894,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1733745783567428,-5.813096523284912
MPAIHQCCOOPREO-UHFFFAOYSA-N,MPAIHQCCOOPREO,O=C(Nc1nc2ccccc2s1)C1CCCO1,geom_drugs,True,batch3,-5.68982458114624,0.3544021844863891,2.663912773132324,3.811398983001709,2.7835135459899902,0.7542939186096191,0.986270546913147,0.6938678622245789,0.7058823704719543,1.0,1.884942412376404,0.0,0.0,5.5679707527160645,0.1187980100512504,0.0,0.746418297290802,0.0,0.0,4.0,12.0,3.0,0.0,0.0,0.1728557795286178,-5.68982458114624
MPEOQDWRNNKKCP-UHFFFAOYSA-N,MPEOQDWRNNKKCP,CCSC(=Nc1ccccc1)Nc1ccccc1,geom_drugs,True,batch3,-2.9710240364074707,0.1623779535293579,5.643040180206299,5.670838356018066,0.4291692674160003,0.8672974705696106,0.5260009765625,0.3510026037693023,0.2777777910232544,1.0,2.0286827087402344,0.0,0.0,5.758048534393311,0.1697277128696441,0.0,0.4703735411167145,0.0,0.0,2.0,8.0,1.0,1.0,0.0,0.1723909825086593,-2.9710240364074707
MPGSZAWAWIUJLX-UHFFFAOYSA-N,MPGSZAWAWIUJLX,Cc1ccc(Sc2ccc(N)cc2C#N)cc1,geom_drugs,True,batch3,-5.350055694580078,0.3373386561870575,2.8012545108795166,2.4563586711883545,2.3719377517700195,0.7930896282196045,1.0,0.94516521692276,0.6470588445663452,0.0,2.3257765769958496,0.0,0.0,7.4799957275390625,0.4095015823841095,0.0,0.1238207817077636,0.0,0.0,3.0,18.0,0.0,0.0,0.0,0.1553573459386825,-5.350055694580078
MPJGCTCFSMTLIU-UHFFFAOYSA-N,MPJGCTCFSMTLIU,CC1CN(C2=Nc3cccc4cccc2c34)CC(C)O1,geom_drugs,True,batch3,-5.901994705200195,0.2673462033271789,4.618561744689941,5.5931901931762695,2.022535562515259,0.8995842337608337,0.9450582265853882,0.8276538848876953,0.449999988079071,0.0,2.197922706604004,0.0,0.0085871638730168,6.19206428527832,0.0731457769870758,0.1610199511051178,0.7387610077857971,0.0,0.0,7.0,19.0,2.0,1.0,0.0,0.5206065773963928,-5.901994705200195
MPKCTYCUBUKBLY-UHFFFAOYSA-N,MPKCTYCUBUKBLY,Cn1c(C(O)c2ccc(Cl)cc2)nc(Cl)c1Cl,geom_drugs,True,batch3,-6.089993953704834,0.3204289078712463,2.974216222763061,4.299639701843262,2.6105055809021,0.8024659752845764,1.0,0.9070757627487184,0.7647058963775635,1.0,1.6181199550628662,0.0,0.0,2.497979640960694,0.8107264041900635,0.0,1.0,1.0,0.3852156698703766,3.0,16.0,3.0,1.0,0.0,0.1858414113521576,-6.089993953704834
MPMDIZDEKJRYPZ-UHFFFAOYSA-N,MPMDIZDEKJRYPZ,NC(=O)C1CC12c1ccccc1-c1ccccc12,geom_drugs,True,batch3,-5.568377494812012,0.2559995055198669,4.603964328765869,4.791676044464111,1.036867380142212,0.786236584186554,0.6938678622245789,0.6938678622245789,0.4444444477558136,1.0,1.7489503622055054,0.0,0.0,5.35494327545166,0.6222679615020752,0.0,0.751151442527771,0.0,0.0,2.0,12.0,0.0,1.0,0.0,0.2321017831563949,-5.568377494812012
MPOQIRAADPDYIU-UHFFFAOYSA-N,MPOQIRAADPDYIU,O=C(NNc1ccccc1F)c1ccccc1,geom_drugs,True,batch3,-6.391260623931885,0.3841779828071594,0.8729366064071655,2.388015985488892,3.002925157546997,0.7340214848518372,1.0,1.0,1.0,0.0,2.3448781967163086,0.0,0.0,3.2864739894866943,0.0,0.0,0.5759589672088623,0.0,0.0,2.0,20.0,3.0,0.0,0.0,0.1879526376724243,-6.391260623931885
MPRJIKVWZFIPSU-UHFFFAOYSA-N,MPRJIKVWZFIPSU,CNC(=O)c1nn(-c2ccccc2)ccc1=O,geom_drugs,True,batch3,-5.911604881286621,0.3487662374973297,3.499183893203736,2.96692419052124,1.6099834442138672,0.7328745722770691,0.8946895599365234,0.7457547783851624,0.5882353186607361,1.0,1.981561303138733,0.0,0.0,5.387827396392822,0.5857926607131958,0.0,0.5544523000717163,0.0,0.0,2.0,14.0,2.0,1.0,0.0265999995172023,0.1287204772233963,-5.911604881286621
MPUOVBFEKQXBKX-UHFFFAOYSA-N,MPUOVBFEKQXBKX,CCCCc1cc(=O)oc2cc(C)cc(O)c12,geom_drugs,True,batch3,-4.939948558807373,0.3478608131408691,2.900204658508301,4.09319543838501,2.307133913040161,0.7911684513092041,1.0,0.9929835200309752,0.7647058963775635,0.0,2.265061616897583,0.0,0.0201723929494619,5.012911796569824,0.3058618605136871,0.0458776168525218,0.7563591003417969,1.0,0.5874449610710144,5.0,17.0,2.0,2.0,0.0,0.37929567694664,-4.939948558807373
MPWUJYHWSMZLRJ-UHFFFAOYSA-N,MPWUJYHWSMZLRJ,Cc1ccc(NC(=O)c2cccnc2)cc1C,geom_drugs,True,batch3,-5.426415920257568,0.3430808782577514,2.722898483276367,3.2752466201782227,1.6033546924591064,0.7727025151252747,1.0,0.9711086750030518,0.7058823704719543,1.0,2.061775684356689,0.0,0.0,4.244085311889648,0.3550957143306732,0.0,0.2065031826496124,0.0,0.0,9.0,19.0,2.0,1.0,0.0,0.1786104142665863,-5.426415920257568
MQHSXBDUDDFZEO-UHFFFAOYSA-N,MQHSXBDUDDFZEO,CC(C)C1NC(=S)N(Cc2ccccc2)C1=O,geom_drugs,True,batch3,-6.659784317016602,0.3153197765350342,1.7804962396621704,1.1019275188446045,2.4033260345458984,0.8244014382362366,1.0,0.94516521692276,0.8235294222831726,0.0,2.202209711074829,0.0,0.0,2.725299596786499,0.7142189145088196,0.0,0.45710489153862,0.0,0.0,7.0,18.0,3.0,1.0,0.0,0.2743691205978393,-6.659784317016602
MQSASOKDPIMRFE-UHFFFAOYSA-N,MQSASOKDPIMRFE,CN=Cc1c(NC)nc2c(C)cccn2c1=O,geom_drugs,True,batch3,-5.709165096282959,0.3652819693088531,3.4350383281707764,2.566465377807617,1.6338300704956057,0.7612616419792175,0.998416543006897,0.8195165395736694,0.7058823704719543,1.0,1.7205405235290527,0.0,0.0299162603914737,5.674524307250977,0.5857266783714294,0.1382716000080108,0.3664036393165588,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.2688007056713104,-5.709165096282959
MQWQNPZAARADES-UHFFFAOYSA-N,MQWQNPZAARADES,Cc1ccccc1C(=O)Nc1ccc(Cl)cn1,geom_drugs,True,batch3,-5.456111431121826,0.356794148683548,0.6887671947479248,1.5925297737121582,3.100814819335937,0.7680286765098572,1.0,1.0,0.9411764740943908,0.0,2.504061222076416,0.0,0.0,2.5219414234161377,0.0,0.0,0.5725045800209045,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.1805745512247085,-5.456111431121826
MREFUXQLNNUUNV-UHFFFAOYSA-N,MREFUXQLNNUUNV,COC(=O)c1c(-c2ccc(C)cc2)csc1N,geom_drugs,True,batch3,-3.433343410491944,0.3412423133850097,0.5844975709915161,1.477413535118103,3.2027390003204346,0.7855770587921143,1.0,1.0,1.0,1.0,2.0073060989379883,0.0,0.0182314570993185,2.258408308029175,0.1488110423088073,0.0455105602741241,0.7417523264884949,0.0,0.0,9.0,20.0,3.0,2.0,0.0,0.2563000619411468,-3.433343410491944
MREPABCFVPWLHL-LZYBPNLTSA-N,MREPABCFVPWLHL,Fc1cccc(F)c1/C=N/Nc1ccccn1,geom_drugs,True,batch3,-6.7818922996521,0.3811855912208557,2.250626802444458,3.610959529876709,2.133775234222412,0.7068960666656494,0.9441443085670472,0.795209527015686,0.7058823704719543,1.0,2.008342981338501,0.0,0.0,2.935510396957397,0.7221338152885437,0.0,1.0,0.0,0.0,8.0,13.0,2.0,0.0,0.0,0.1586205810308456,-6.7818922996521
MRSSSKCPJCQJLO-UHFFFAOYSA-N,MRSSSKCPJCQJLO,O=C1C(O)CC2c3ccccc3CC3(CCCC3)N12,geom_drugs,True,batch3,-4.952110767364502,0.219563215970993,4.729289531707764,3.712204217910767,0.9011101722717284,0.8699355125427246,0.7198113203048706,0.7198113203048706,0.4210526347160339,0.0,2.338467836380005,0.0,0.0,5.974417209625244,0.5449986457824707,0.0,0.3682076036930084,0.0,0.0,5.0,13.0,0.0,1.0,0.0,0.1148235499858856,-4.952110767364502
MSGWAFJUYHYVOS-UHFFFAOYSA-N,MSGWAFJUYHYVOS,COc1ccc(Cl)cc1NC(=O)C1CCCO1,geom_drugs,True,batch3,-5.011433124542236,0.323631078004837,3.32120418548584,4.323963642120361,2.212255477905273,0.7910537719726562,0.979045271873474,0.7238799929618835,0.6470588445663452,1.0,2.086726665496826,0.0,0.0,3.3612749576568604,0.0,0.0,0.902070701122284,0.0,0.0,5.0,15.0,4.0,3.0,0.0,0.1849059760570526,-5.011433124542236
MSNRBTQTBPTJLA-UHFFFAOYSA-N,MSNRBTQTBPTJLA,Cc1cc(C)c2sc(NC(=O)C3CC3)nc2c1,geom_drugs,True,batch3,-4.769330024719238,0.3375751674175262,2.169750928878784,3.601527214050293,2.4606404304504395,0.7927742004394531,1.0,0.8195165395736694,0.7647058963775635,0.0,2.4952218532562256,0.0,0.0,0.9990342259407043,0.8210924863815308,0.0,1.0,0.0,0.0,1.0,15.0,3.0,1.0,0.0,0.1236864328384399,-4.769330024719238
MSOKXELFIUEJIB-UHFFFAOYSA-N,MSOKXELFIUEJIB,CCOc1ccc(C(F)(F)F)cc1NC(C)=O,geom_drugs,True,batch3,-6.588859081268311,0.3443423807621002,3.0285348892211914,4.137402057647705,2.2389514446258545,0.7397276163101196,0.8895230293273926,0.7461751699447632,0.7058823704719543,1.0,1.8743313550949097,0.0,0.0052473964169621,1.42587411403656,0.5814292430877686,0.0115260845050215,1.0,0.0,0.0,2.0,13.0,2.0,2.0,0.0,0.1495347917079925,-6.588859081268311
MTBWTESSKIGQPL-UHFFFAOYSA-O,MTBWTESSKIGQPL,C[NH+]1CCCC(OC(=O)c2ccccc2Br)C1,geom_drugs,True,batch3,-6.640775680541992,0.3159535527229309,0.7605682015419006,2.4036755561828613,3.1237270832061768,0.8479713201522827,1.0,1.0,1.0,0.0,2.254175901412964,0.0,0.0332241803407669,4.167492389678955,0.0,0.0839679688215255,0.3101366758346557,0.0,0.0,3.0,23.0,3.0,0.0,0.0,0.1498158276081085,-6.640775680541992
MTGUYKMVEUMQQY-UHFFFAOYSA-N,MTGUYKMVEUMQQY,FC(F)(F)C1=CC(c2ccccc2)=NCCN1,geom_drugs,True,batch3,-5.404049873352051,0.3877490758895874,3.212324380874634,2.7916927337646484,2.60323429107666,0.7246738076210022,0.9807174205780028,0.9192217588424684,0.6470588445663452,0.0,2.4438459873199463,0.0,0.0021868743933737,5.63059663772583,0.4553090035915375,0.0095775621011853,0.35609170794487,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.120591215789318,-5.404049873352051
MTGYYBOADJNISY-UHFFFAOYSA-N,MTGYYBOADJNISY,COc1ccc2nc(NC3=NCCC3)sc2c1,geom_drugs,True,batch3,-5.944001197814941,0.4327328205108642,0.1896456331014633,1.8653348684310915,3.418301105499268,0.769204318523407,1.0,0.8195165395736694,0.8235294222831726,0.0,2.2743241786956787,0.0,0.1708342432975769,3.3520495891571045,0.6363967061042786,0.1718244850635528,0.936305284500122,0.0,0.0,2.0,15.0,4.0,1.0,0.0,0.1203087493777275,-5.944001197814941
MTIQOUFDGBZFRG-UHFFFAOYSA-N,MTIQOUFDGBZFRG,Fc1cc2[nH]c(=S)[nH]c2c(Br)c1N1CCSCC1,geom_drugs,True,batch3,-7.582981586456299,0.2879523038864136,0.8854682445526123,1.3543822765350342,3.097778797149658,0.8535053730010986,1.0,1.0,0.8888888955116272,1.0,1.7435564994812012,0.0,0.0,4.296295166015625,0.5348442792892456,0.0,0.5417775511741638,0.0,0.0,3.0,20.0,3.0,3.0,0.0,0.2537852525711059,-7.582981586456299
MTRVLXNXXKNLTB-UHFFFAOYSA-N,MTRVLXNXXKNLTB,CC1(C)CC2(C)Nc3ccccc3N2C(=S)N1,geom_drugs,True,batch3,-5.129800796508789,0.2531191706657409,4.386578559875488,5.201095104217529,1.7325258255004885,0.8160859942436218,0.7690408825874329,0.6201061010360718,0.529411792755127,1.0,1.8920961618423464,0.0,0.0,6.427914619445801,0.1097700595855712,0.0,0.4680797159671783,0.0,0.0,1.0,11.0,2.0,1.0,0.0,0.2447814047336578,-5.129800796508789
MTTRFZQQCCNCFR-UHFFFAOYSA-N,MTTRFZQQCCNCFR,CC(C)Cc1c2c([nH]c(=S)c1C#N)CCCC2,geom_drugs,True,batch3,-4.9444580078125,0.2842728495597839,4.3229146003723145,4.807448387145996,1.3543782234191897,0.8532760143280029,0.984786093235016,0.8973469734191895,0.5882353186607361,1.0,1.9085218906402588,0.0,0.0,5.119410514831543,0.0,0.0,0.45099937915802,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1796676218509674,-4.9444580078125
MTUZLFBKKNTLNL-UHFFFAOYSA-N,MTUZLFBKKNTLNL,CC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,geom_drugs,True,batch3,-5.555141925811768,0.3635120391845703,3.6600749492645264,4.297957420349121,1.6799625158309937,0.7481576800346375,0.962864339351654,0.8195165395736694,0.6470588445663452,0.0,2.349297523498535,0.0,0.0,7.015969753265381,0.2634005844593048,0.0,0.7326312065124512,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1461814641952514,-5.555141925811768
MUADWFSXXPVRAV-UHFFFAOYSA-N,MUADWFSXXPVRAV,S=C1NC2(CCCCC2)NN1c1ccccc1,geom_drugs,True,batch3,-6.250938892364502,0.3180018663406372,3.291501045227051,2.256441116333008,1.284438133239746,0.8203297257423401,1.0,0.8754721879959106,0.6470588445663452,0.0,2.1354007720947266,0.0,0.0,3.443415403366089,0.5807091593742371,0.0,0.4271951019763946,1.0,0.7080920934677124,8.0,19.0,3.0,1.0,0.0,0.2240416556596756,-6.250938892364502
MUJSOOINJUNXNQ-UHFFFAOYSA-N,MUJSOOINJUNXNQ,COc1ccccc1NC(=O)Cc1cccs1,geom_drugs,True,batch3,-5.856837749481201,0.3416555821895599,0.3240185976028442,1.6106687784194946,3.1688263416290283,0.787383496761322,1.0,1.0,1.0,0.0,2.2207672595977783,0.0,0.0,1.7334957122802734,0.4281217157840729,0.0,0.7338347434997559,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.2228845357894897,-5.856837749481201
MUKWJSQFTHWFJN-UHFFFAOYSA-N,MUKWJSQFTHWFJN,CSC1=NCCN1C(=O)Cc1ccc(F)cc1,geom_drugs,True,batch3,-5.53311014175415,0.3583005964756012,0.806087076663971,2.306657075881958,2.965329170227051,0.7861218452453613,1.0,1.0,0.9411764740943908,0.0,2.195830583572388,0.0,0.0348448380827903,1.3455771207809448,0.7233067154884338,0.0823209881782531,0.455924242734909,0.0,0.0,4.0,22.0,3.0,0.0,0.0,0.1440559774637222,-5.53311014175415
MUMLJJBCDLNKTP-LCYFTJDESA-N,MUMLJJBCDLNKTP,Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1,geom_drugs,True,batch3,-5.170124530792236,0.3101616203784942,3.3794262409210205,3.942508220672608,1.9647916555404663,0.7910251021385193,0.885080873966217,0.7976417541503906,0.529411792755127,0.0,2.15164566040039,0.0,0.0,3.203819751739502,0.6028594970703125,0.0,1.0,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.183549478650093,-5.170124530792236
MUNIDLZYEUSQHK-UHFFFAOYSA-N,MUNIDLZYEUSQHK,Cc1cc(C(=O)Nc2ccc(F)cc2C)cs1,geom_drugs,True,batch3,-5.910556793212891,0.3516314625740051,0.637898325920105,2.246013879776001,2.9572463035583496,0.7745376229286194,1.0,1.0,0.9411764740943908,0.0,2.450950860977173,0.0,0.0,3.1518394947052,0.4978547692298889,0.0,0.8180402517318726,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.2215855121612548,-5.910556793212891
MUNLQFUQFAFAMP-UHFFFAOYSA-N,MUNLQFUQFAFAMP,CC1C(=O)Nc2ccccc2N1C(=O)C1CC1,geom_drugs,True,batch3,-4.288658142089844,0.3171814978122711,4.326045513153076,5.230331897735596,1.88728928565979,0.759856641292572,0.8153408765792847,0.6979365348815918,0.529411792755127,0.0,2.379819631576538,0.0,0.0,6.770601272583008,0.1383813321590423,0.0,0.0989865586161613,0.0,0.0,2.0,14.0,2.0,0.0,0.0,0.1438477933406829,-4.288658142089844
MUQFKVHUWFVRDB-UHFFFAOYSA-N,MUQFKVHUWFVRDB,O=C(Nc1cccnc1)Nc1ccccc1Cl,geom_drugs,True,batch3,-5.331856727600098,0.3306909501552582,3.618904829025269,3.580277442932129,1.1440061330795288,0.7482724189758301,0.8386269807815552,0.5463443398475647,0.5882353186607361,2.0,1.9888304471969604,0.0,0.0407356135547161,3.623678684234619,0.4734220504760742,0.0426052995026111,0.7871237397193909,0.0,0.0,5.0,10.0,4.0,2.0,0.0,0.2876287400722503,-5.331856727600098
MUXIHWSKWVKXKA-UHFFFAOYSA-N,MUXIHWSKWVKXKA,O=C(COc1ccc(F)c(Cl)c1)c1ccc[nH]1,geom_drugs,True,batch3,-6.462487697601318,0.3693233132362366,0.3375516235828399,2.003967523574829,3.348868608474731,0.740071713924408,1.0,1.0,0.9411764740943908,1.0,1.9552727937698364,0.0,0.0,3.537646532058716,0.0,0.0,0.7011804580688477,0.0,0.0,2.0,19.0,3.0,2.0,0.0,0.1585567891597747,-6.462487697601318
MVVCPEOQKNHPJR-UHFFFAOYSA-N,MVVCPEOQKNHPJR,O=C(c1cc2ccccc2cc1O)N1CCCC1,geom_drugs,True,batch3,-6.764266490936279,0.3333153426647186,1.4201456308364868,2.9519600868225098,2.8066329956054688,0.7985089421272278,1.0,1.0,0.8333333134651184,0.0,2.150120735168457,0.0,0.0,1.2116981744766235,0.756778359413147,0.0,1.0,1.0,0.3789130449295044,5.0,23.0,3.0,2.0,0.0,0.1944069415330886,-6.764266490936279
MVWHUWWTGTXJDZ-UHFFFAOYSA-N,MVWHUWWTGTXJDZ,Cc1cccc(C2NC(=O)c3ccccc3O2)c1,geom_drugs,True,batch3,-6.304867267608643,0.3455579578876495,1.498737096786499,1.555307388305664,2.5790069103240967,0.7823082208633423,1.0,1.0,0.8333333134651184,0.0,2.3303027153015137,0.0,0.0,1.13054358959198,0.7804595232009888,0.0,1.0,1.0,0.4127529263496399,3.0,19.0,3.0,2.0,0.0,0.144290879368782,-6.304867267608643
MWAGQRLEBNHEKW-UHFFFAOYSA-N,MWAGQRLEBNHEKW,O=C1CC2(CCCCC2)Oc2ccc(O)cc21,geom_drugs,True,batch3,-7.439677715301514,0.3535802960395813,0.4063838720321655,1.6311465501785278,3.2815661430358887,0.7720716595649719,1.0,1.0,1.0,0.0,2.191223859786988,0.0,0.0,4.178771495819092,0.7551775574684143,0.0,0.76594078540802,0.0,0.0,5.0,29.0,3.0,2.0,0.0,0.1874907612800598,-7.439677715301514
MWDXCMRAXBNEEH-UHFFFAOYSA-N,MWDXCMRAXBNEEH,CN1c2cccc3cccc(c23)N(C)C1(C)C,geom_drugs,True,batch3,-3.0876474380493164,0.2573320567607879,5.724654197692871,6.4015960693359375,1.6065528392791748,0.7996272444725037,0.6993477940559387,0.5763565301895142,0.4117647111415863,0.0,2.1930394172668457,0.0,0.0,4.355521202087402,0.3963157832622528,0.0,0.6682987213134766,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.1071635037660598,-3.0876474380493164
MWYGJDFNODCTNT-VIZOYTHASA-N,MWYGJDFNODCTNT,Cc1ccc(/C=N/Nc2ccc(F)cc2F)s1,geom_drugs,True,batch3,-5.855128765106201,0.3717525005340576,1.7119044065475464,3.1097941398620605,2.403977870941162,0.7494480013847351,1.0,0.991767406463623,0.8823529481887817,0.0,2.1157798767089844,0.0,0.0,5.171052932739258,0.0382608771324157,0.0,0.3222637772560119,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.1627324968576431,-5.855128765106201
MXFQXNGGKQIADV-UHFFFAOYSA-N,MXFQXNGGKQIADV,Cc1ccc(Oc2ccccc2)c(NC=O)c1,geom_drugs,True,batch3,-5.714701175689697,0.3534848392009735,3.17989468574524,2.5839109420776367,2.488233089447021,0.7596845626831055,1.0,0.9670400023460388,0.7058823704719543,1.0,1.9012845754623413,0.0,0.0,6.0564284324646,0.5025054812431335,0.0,0.3422752618789673,0.0,0.0,3.0,17.0,1.0,2.0,0.0,0.1336718946695327,-5.714701175689697
MXJGARSROPGHIM-UHFFFAOYSA-N,MXJGARSROPGHIM,CC1CCCN(c2c3c(nc4ccccc24)CCCC3)C1,geom_drugs,True,batch3,-4.740488052368164,0.2487968057394027,5.044748783111572,5.000636100769043,0.8857551217079163,1.004329800605774,0.7813069820404053,0.6938678622245789,0.4285714328289032,1.0,1.6514767408370972,0.0,0.1292942762374878,3.99814248085022,0.5415547490119934,0.1516156792640686,1.0,0.0,0.0,2.0,12.0,1.0,0.0,0.0,0.1484694927930832,-4.740488052368164
MXLZLQZCSXGFTR-WQLSENKSSA-N,MXLZLQZCSXGFTR,Cc1ccc2c(c1)/C(=C/c1ccco1)C(=O)N2,geom_drugs,True,batch3,-6.677420616149902,0.3803911805152893,2.119765520095825,3.3896965980529785,2.743964433670044,0.7261935472488403,1.0,0.9410965442657472,0.8235294222831726,1.0,1.884506702423096,0.0,0.0,3.423585891723633,0.3999966979026794,0.0,1.0,0.0,0.0,6.0,16.0,3.0,2.0,0.0,0.1350813508033752,-6.677420616149902
MXWXHUQEYVDWTF-UHFFFAOYSA-N,MXWXHUQEYVDWTF,Cc1ccc(Cl)cc1NC(=O)Nc1cccs1,geom_drugs,True,batch3,-5.58732271194458,0.336109459400177,2.655957221984864,3.4179611206054688,1.7004066705703735,0.7919713258743286,1.0,0.8333140015602112,0.7058823704719543,2.0,1.914612054824829,0.0,0.0398467779159545,3.685988187789917,0.44637331366539,0.0422704257071018,0.3016958832740783,0.0,0.0,7.0,15.0,3.0,1.0,0.0,0.2088226377964019,-5.58732271194458
MXYKBUGEZHESBA-UHFFFAOYSA-N,MXYKBUGEZHESBA,O=C(NC1CC1)c1ccc2c3c(cccc13)CC2,geom_drugs,True,batch3,-4.085618019104004,0.2903354465961456,3.8697681427001953,3.05842924118042,1.8138113021850584,0.8030394315719604,0.8412843346595764,0.6979365348815918,0.5,0.0,2.281163454055786,0.0,0.0,1.8922122716903689,0.5206066370010376,0.0,1.0,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1296679526567459,-4.085618019104004
MYGYHBKWPSVDIW-UHFFFAOYSA-N,MYGYHBKWPSVDIW,O=c1[nH][nH]c(C(F)(F)F)c1C=Nc1ccccc1Cl,geom_drugs,True,batch3,-4.2405219078063965,0.325869083404541,3.1099252700805664,3.35278058052063,1.178920030593872,0.7743942737579346,0.8868656158447266,0.6205264925956726,0.6842105388641357,0.0,2.346884489059448,0.0,0.0053514647297561,3.0630345344543457,0.0,0.0107532432302832,0.5343256592750549,0.0,0.0,1.0,9.0,4.0,3.0,0.0168333332985639,0.1769423931837082,-4.2405219078063965
MYHFRQGGHKYKJB-UHFFFAOYSA-N,MYHFRQGGHKYKJB,Cc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1,geom_drugs,True,batch3,-5.129116058349609,0.3202942609786987,0.5355309844017029,2.112358570098877,3.2326340675354004,0.8169175386428833,1.0,1.0,0.8571428656578064,0.0,2.26020884513855,0.0,0.0,2.445960283279419,0.0,0.0,0.4103938341140747,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1252945810556411,-5.129116058349609
MYLYAWRNYSOACB-UHFFFAOYSA-N,MYLYAWRNYSOACB,CNC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,geom_drugs,True,batch3,-5.150061130523682,0.2916297912597656,4.040056228637695,5.217283725738525,2.213313341140747,0.8470250964164734,0.9603739976882936,0.7238799929618835,0.5555555820465088,0.0,2.168522596359253,0.0,0.0,7.393014430999756,0.0,0.0,0.6344026923179626,0.0,0.0,5.0,15.0,2.0,2.0,0.0,0.1187983304262161,-5.150061130523682
MYRZAXJJKWBAQH-UHFFFAOYSA-N,MYRZAXJJKWBAQH,CN(C)C1=NCCN1CCc1cccc(F)c1,geom_drugs,True,batch3,-5.595112323760986,0.3361313939094543,2.707359313964844,2.271772146224976,2.349900960922241,0.8149104118347168,1.0,1.0,0.8235294222831726,0.0,2.3660950660705566,0.0,0.0321556963026523,4.405219554901123,0.5113731026649475,0.046234592795372,0.4365326464176178,0.0,0.0,10.0,21.0,2.0,0.0,0.0,0.1506144255399704,-5.595112323760986
MYUHVLSNILATIQ-UHFFFAOYSA-N,MYUHVLSNILATIQ,CC(NC(=O)NC(N)=O)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch3,-6.482563495635986,0.4186379611492157,1.3537132740020752,2.716322183609009,3.118565320968628,0.6537634134292603,0.9814512133598328,0.750664234161377,0.8235294222831726,2.0,1.9558109045028689,0.0,0.0127065973356366,2.766103506088257,0.0,0.0266379006206989,0.5894818305969238,0.0,0.0,5.0,13.0,3.0,1.0,0.2422000020742416,0.1820899099111557,-6.482563495635986
MZFWQIOXQSGSTC-UHFFFAOYSA-N,MZFWQIOXQSGSTC,N#Cc1c(-c2cccc(Cl)c2)[nH]c(=S)[nH]c1=O,geom_drugs,True,batch3,-4.32991361618042,0.2445498406887054,4.6856536865234375,3.859232902526856,0.5517617464065552,0.7397562861442566,0.4998904466629028,0.2950469851493835,0.4117647111415863,1.0,1.7599719762802124,0.0,0.0,4.756627559661865,0.51540207862854,0.0,0.3929002583026886,0.0,0.0,0.0,4.0,3.0,2.0,0.1554999947547912,0.1897488981485366,-4.32991361618042
MZOJPALXLAQJGI-UHFFFAOYSA-N,MZOJPALXLAQJGI,CN1CCCN(Cc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch3,-6.995475769042969,0.2961238324642181,0.7483432292938232,1.4078232049942017,3.123497486114502,0.8875412344932556,1.0,1.0,0.9473684430122375,0.0,2.1689462661743164,0.0,0.0317233465611934,1.6735641956329346,0.5708098411560059,0.0568010248243808,0.715172290802002,0.0,0.0,10.0,31.0,2.0,1.0,0.0,0.4058726727962494,-6.995475769042969
MZPFILZBJZGYHV-UHFFFAOYSA-N,MZPFILZBJZGYHV,Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)S2,geom_drugs,True,batch3,-6.921553611755371,0.2760621011257171,1.056151032447815,1.0612281560897827,2.8265857696533203,0.9028244018554688,1.0,1.0,0.8421052694320679,0.0,2.182027578353882,0.0,0.0,2.7253847122192383,0.7400957345962524,0.0,0.837267279624939,0.0,0.0,8.0,24.0,2.0,1.0,0.0,0.1353083699941635,-6.921553611755371
MZPYLXKRBJRNSK-UHFFFAOYSA-N,MZPYLXKRBJRNSK,COc1cccc2c3c(c(C)nc12)CC(C)O3,geom_drugs,True,batch3,-4.990461349487305,0.3695334196090698,4.06566047668457,4.715284824371338,1.5323176383972168,0.765362024307251,0.962864339351654,0.8195165395736694,0.6470588445663452,0.0,2.1439096927642822,0.0,0.0442051216959953,4.723555088043213,0.2984103858470917,0.1579522788524627,1.0,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.2878359854221344,-4.990461349487305
MZTDPWAZTSNGPL-UHFFFAOYSA-N,MZTDPWAZTSNGPL,Nc1ncn(-c2ncc(C(F)(F)F)cc2Cl)n1,geom_drugs,True,batch3,-6.924262046813965,0.4181968569755554,0.9021462798118592,2.4291296005249023,3.0082385540008545,0.6734337210655212,1.0,0.8061544299125671,0.8823529481887817,1.0,1.9398527145385744,0.0,0.0017405367689207,5.183945178985596,0.2304089367389679,0.0093124331906437,0.7077623605728149,0.0,0.0,1.0,12.0,5.0,1.0,0.1603333353996276,0.157119020819664,-6.924262046813965
NAEQZRHWOQFHAO-UHFFFAOYSA-N,NAEQZRHWOQFHAO,CC(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2,geom_drugs,True,batch3,-5.639339923858643,0.362700492143631,3.5525243282318115,4.154610633850098,1.6726576089859009,0.7491613030433655,0.962864339351654,0.8195165395736694,0.6470588445663452,0.0,2.3565194606781006,0.0,0.0,6.747014045715332,0.1882120668888092,0.0,0.7078258991241455,0.0,0.0,1.0,15.0,2.0,1.0,0.0,0.1704880148172378,-5.639339923858643
NAESQRUAIUTMJO-UHFFFAOYSA-O,NAESQRUAIUTMJO,C[NH+](C)CCn1c(C(=O)O)cc2ccccc21,geom_drugs,True,batch3,-5.870049476623535,0.3288370072841644,3.0213027000427246,4.170744895935059,2.378242492675781,0.7941505312919617,1.0,0.9929835200309752,0.7647058963775635,1.0,1.7510608434677124,0.0,0.0050935852341353,6.4046125411987305,0.0,0.1327562183141708,0.4328837096691131,0.0,0.0,3.0,18.0,2.0,3.0,0.0,0.2160519510507583,-5.870049476623535
NAOKBAGYTAYJJY-UHFFFAOYSA-O,NAOKBAGYTAYJJY,C[NH2+]CCOc1ccccc1-c1ccccc1,geom_drugs,True,batch3,-4.784529685974121,0.2998677492141723,3.680951833724976,2.801577091217041,1.1057392358779907,0.8213046789169312,0.9013687372207642,0.8195165395736694,0.5882353186607361,1.0,1.9427909851074217,0.0,0.0381582640111446,5.517634868621826,0.4085749387741089,0.1461451649665832,0.5439062118530273,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1135378777980804,-4.784529685974121
NAQXDYZMZOAQDQ-UHFFFAOYSA-N,NAQXDYZMZOAQDQ,NC(=O)C1C(c2ccccc2)=C1c1ccccc1,geom_drugs,True,batch3,-5.449168205261231,0.2780469954013824,4.152432918548584,3.47532320022583,1.7605748176574707,0.7987096905708313,0.8195165395736694,0.8195165395736694,0.5,1.0,1.924543619155884,0.0,0.0,4.665483951568604,0.7340335845947266,0.0,0.4682656228542328,0.0,0.0,3.0,15.0,0.0,1.0,0.0,0.132694587111473,-5.449168205261231
NAUIKHQOPHSUKM-UHFFFAOYSA-N,NAUIKHQOPHSUKM,Cc1ccc(C2NC(=O)c3ccccc3O2)cc1,geom_drugs,True,batch3,-6.286718845367432,0.3351142704486847,3.19687294960022,4.082951068878174,1.996855974197388,0.7828817367553711,1.0,0.8714034557342529,0.6111111044883728,1.0,1.941650629043579,0.0,0.0,6.095134735107422,0.1332142651081085,0.0,0.6020845174789429,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.1187340840697288,-6.286718845367432
NAYNCZOJDWVGEP-UHFFFAOYSA-N,NAYNCZOJDWVGEP,O=C1Nc2ccc(Br)cc2C1(O)c1ccccc1,geom_drugs,True,batch3,-5.90751838684082,0.2796366810798645,4.179325103759766,4.809764385223389,1.4969505071640017,0.796157717704773,0.8583416938781738,0.7709025740623474,0.5555555820465088,2.0,1.9595617055892944,0.0,0.0,5.111319065093994,0.3950170278549194,0.0,0.8304430246353149,0.0,0.0,3.0,11.0,1.0,2.0,0.0,0.1389731913805008,-5.90751838684082
NBDOSEUNJLCDLN-UHFFFAOYSA-N,NBDOSEUNJLCDLN,Cc1cc(N)ccc1NC(=O)c1ccccc1,geom_drugs,True,batch3,-6.16229772567749,0.3345125317573547,2.5754406452178955,3.219055414199829,1.6232491731643677,0.7708960771560669,1.0,0.8195165395736694,0.7058823704719543,2.0,2.0093882083892822,0.0,0.0,4.08151912689209,0.324567586183548,0.0,0.1812998205423355,1.0,0.9489706158638,7.0,15.0,3.0,2.0,0.0,0.2164370715618133,-6.16229772567749
NBDZPWNUNWWNAD-UHFFFAOYSA-N,NBDZPWNUNWWNAD,Cc1ccc2c3c([nH]c2c1)C(=O)CC(C)(C)S3,geom_drugs,True,batch3,-7.219141483306885,0.3225160837173462,2.4364287853240967,3.8338875770568848,2.327568531036377,0.7995985746383667,1.0,0.9711086750030518,0.7647058963775635,1.0,1.7500931024551392,0.0,0.0,3.194490671157837,0.0,0.0,0.3792840838432312,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1569351851940155,-7.219141483306885
NBFVHUUXPNDPDO-UHFFFAOYSA-N,NBFVHUUXPNDPDO,O=C(Nc1ccc(O)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch3,-5.225782871246338,0.3672090768814087,0.0966687649488449,1.6946996450424194,3.39070463180542,0.7550681233406067,1.0,1.0,0.8823529481887817,0.0,2.434765577316284,0.0,0.0,5.594310760498047,0.581203281879425,0.0,0.3258565366268158,0.0,0.0,0.0,18.0,2.0,2.0,0.0,0.1379874497652053,-5.225782871246338
NBGPEBDZHVFZOR-UHFFFAOYSA-N,NBGPEBDZHVFZOR,O=C1Nc2ccc(C(F)(F)F)cc2N2CCCC12,geom_drugs,True,batch3,-7.032463073730469,0.3718518912792206,2.862123727798462,3.888153791427612,2.195565938949585,0.7370896339416504,1.0,0.9711086750030518,0.7222222089767456,1.0,2.025086641311645,0.0,0.0002918781538028,6.62992000579834,0.211404874920845,0.0110542625188827,0.6170803904533386,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.2259372919797897,-7.032463073730469
NBVFQUYAOPQBOU-UHFFFAOYSA-N,NBVFQUYAOPQBOU,Cc1ccc(C)n1NC(=O)c1ccccc1O,geom_drugs,True,batch3,-4.8796916007995605,0.3453296422958374,2.922647714614868,2.5582242012023926,2.583240270614624,0.7637849450111389,0.9805635213851928,0.7198113203048706,0.7058823704719543,1.0,1.9951807260513303,0.0,0.0,2.233458995819092,0.5775590538978577,0.0,0.8561467528343201,0.0,0.0,3.0,13.0,4.0,1.0,0.0,0.0844945088028907,-4.8796916007995605
NBVKAVYMVDWKFV-UHFFFAOYSA-N,NBVKAVYMVDWKFV,Cn1cccc1C1(C(F)(F)F)NCCNC1=O,geom_drugs,True,batch3,-7.717930316925049,0.3846409320831299,0.123967170715332,1.793019413948059,3.385307788848877,0.7247598767280579,1.0,1.0,1.0,1.0,2.0157978534698486,0.0,0.0069395257160067,3.310132026672364,0.0,0.0139212002977728,0.5369604229927063,0.0,0.0,6.0,22.0,4.0,2.0,0.0,0.2584522664546966,-7.717930316925049
NBZILZXGZSMHFY-UHFFFAOYSA-N,NBZILZXGZSMHFY,c1cnc(NC2C3CC4CC(C3)CC2C4)nc1,geom_drugs,True,batch3,-6.821334362030029,0.3273816406726837,1.964324951171875,3.4911372661590576,2.43873143196106,0.7930322289466858,1.0,1.0,0.7647058963775635,1.0,2.024848937988281,0.0,0.0,4.818221569061279,0.2140036821365356,0.0,0.6621600985527039,0.0,0.0,12.0,26.0,2.0,0.0,0.0,0.1649277210235595,-6.821334362030029
NCPIMZDJJZLMCF-UHFFFAOYSA-N,NCPIMZDJJZLMCF,CCN(C(=O)Nc1ccccc1)c1ccccc1,geom_drugs,True,batch3,-5.776339054107666,0.3212683498859405,1.2808603048324585,2.947535753250122,2.849092960357666,0.8303942680358887,1.0,1.0,0.8333333134651184,0.0,2.17525601387024,0.0,0.0217497032135725,3.257842779159546,0.0,0.0435358062386512,0.4001224040985107,0.0,0.0,6.0,23.0,3.0,0.0,0.0,0.3063301742076874,-5.776339054107666
NCYUFLGJDOLIIV-UHFFFAOYSA-N,NCYUFLGJDOLIIV,Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1N,geom_drugs,True,batch3,-5.664306163787842,0.3178682923316955,1.852378368377685,1.2849246263504028,2.6371829509735107,0.8205304741859436,1.0,1.0,0.8823529481887817,0.0,2.127260208129883,0.0,0.0,4.921625137329102,0.8409666419029236,0.0,0.8112377524375916,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.8250303864479065,-5.664306163787842
NDLHDOXPPFPXPT-UHFFFAOYSA-N,NDLHDOXPPFPXPT,COC(=O)c1c(-c2cccc(C)c2)csc1N,geom_drugs,True,batch3,-4.675474643707275,0.3563834726810455,3.5060153007507324,2.4849977493286133,1.5891563892364502,0.7852329611778259,0.9751304388046264,0.9192217588424684,0.6470588445663452,0.0,2.15580415725708,0.0,0.042885597795248,3.7668204307556152,0.7433979511260986,0.0464723445475101,0.6326297521591187,0.0,0.0,7.0,17.0,1.0,1.0,0.0,0.1892868131399154,-4.675474643707275
NDMGUWSVXJYYBT-UHFFFAOYSA-N,NDMGUWSVXJYYBT,O=P(CCO)(c1ccccc1)c1ccccc1,geom_drugs,True,batch3,-4.414280891418457,0.267655611038208,4.031320095062256,5.2250590324401855,2.357581615447998,0.8205591440200806,0.8392255902290344,0.6719930768013,0.529411792755127,1.0,1.727452278137207,0.0,0.0,4.921910285949707,0.5735357999801636,0.0,1.0,0.0,0.0,2.0,13.0,1.0,2.0,0.0,0.2108035385608673,-4.414280891418457
NDSFMEYOPPFZIW-UHFFFAOYSA-N,NDSFMEYOPPFZIW,O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1Cl,geom_drugs,True,batch3,-5.346558094024658,0.2729992568492889,1.873860239982605,3.307000637054444,2.808134794235229,0.8899211287498474,1.0,1.0,0.8095238208770752,1.0,2.08488392829895,0.0,0.0046864226460456,2.345503330230713,0.098658949136734,0.011249884031713,0.5862001180648804,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.1846812218427658,-5.346558094024658
NDTTVQJRZOMEFE-UHFFFAOYSA-N,NDTTVQJRZOMEFE,c1ccc2c(c1)CCc1c-2nc2ccccc2c1N1CCOCC1,geom_drugs,True,batch3,-5.422099590301514,0.2555257678031921,4.008694171905518,4.279681205749512,1.2313196659088137,1.0572329759597778,1.0,1.0,0.5833333134651184,1.0,1.92915952205658,0.0,0.0302343275398015,5.008710861206055,0.2065584808588028,0.1370003968477249,0.9904481768608092,0.0,0.0,4.0,21.0,1.0,1.0,0.0,0.361835777759552,-5.422099590301514
NDUXVALEWVMJDR-UHFFFAOYSA-N,NDUXVALEWVMJDR,Cc1ccccc1S(=O)(=O)Nc1cccnc1,geom_drugs,True,batch3,-4.534449100494385,0.3452929556369781,3.2965123653411865,3.4908812046051025,1.145138382911682,0.768143355846405,0.9943609833717346,0.6460495591163635,0.7058823704719543,1.0,2.053908348083496,0.0,0.0,4.533114433288574,0.2844851613044739,0.0,0.3818753957748413,0.0,0.0,6.0,12.0,4.0,0.0,0.0,0.1611752361059188,-4.534449100494385
NDVCIWWHZUCNFZ-UHFFFAOYSA-N,NDVCIWWHZUCNFZ,CC(C)(C)C(=O)NC(=S)N1CCc2ccccc21,geom_drugs,True,batch3,-4.600953102111816,0.2843682169914245,3.7555627822875977,4.693854808807373,2.611196279525757,0.8815197348594666,1.0,0.7279486656188965,0.5555555820465088,0.0,2.184860944747925,0.0,0.0,2.8758909702301025,0.0,0.0,0.036584336310625,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1622410118579864,-4.600953102111816
NDWINFPHYMTYQO-UHFFFAOYSA-N,NDWINFPHYMTYQO,CC1=CC(C)(C)n2c(O)c(N=N)c3c(C)ccc1c32,geom_drugs,True,batch3,-3.987937688827514,0.0932392627000808,6.439389228820801,7.374976634979248,2.6639344692230225,0.859870970249176,0.2745834589004516,0.1256486922502517,0.1578947305679321,2.0,1.8280233144760127,0.0,0.0,6.44753885269165,0.0020955225918442,0.0,1.0,0.0,0.0,1.0,3.0,2.0,1.0,0.0114166662096977,0.1452456414699554,-3.987937688827514
NDZFRTPFSKCECT-UHFFFAOYSA-N,NDZFRTPFSKCECT,CC(=O)CC(=O)Nc1cccc2c1CCCC2,geom_drugs,True,batch3,-5.104875087738037,0.3182867765426636,3.437246084213257,4.371168613433838,2.1138720512390137,0.8002580404281616,0.94501131772995,0.7457547783851624,0.6470588445663452,0.0,2.4054479598999023,0.0,0.0,2.67539119720459,0.0,0.0,0.3828397989273071,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1357170641422271,-5.104875087738037
NEBHYUQDMJXPPF-UHFFFAOYSA-N,NEBHYUQDMJXPPF,NC(=O)NC(c1ccccc1)c1ccccc1,geom_drugs,True,batch3,-5.780668258666992,0.3534384667873382,3.5682621002197266,4.309566974639893,1.817853569984436,0.7729032039642334,1.0,0.9192217588424684,0.6470588445663452,0.0,2.101970911026001,0.0,0.0011474946513772,6.60858964920044,0.1185692697763443,0.0419026352465152,0.4307252466678619,0.0,0.0,2.0,17.0,1.0,2.0,0.0,0.1518488675355911,-5.780668258666992
NECOFFILDCZYNE-UHFFFAOYSA-N,NECOFFILDCZYNE,Cc1ccnc(NC2OC(=O)c3ccccc32)c1,geom_drugs,True,batch3,-6.091832637786865,0.3774487972259521,1.12578022480011,2.455928325653076,3.111746311187744,0.7683441042900085,1.0,0.9670400023460388,0.8333333134651184,0.0,2.435584306716919,0.0,0.0464580915868282,2.3596720695495605,0.0,0.1108563914895057,0.3261113166809082,0.0,0.0,3.0,17.0,4.0,1.0,0.0,0.5526912808418274,-6.091832637786865
NEKYOTRRQORTES-UHFFFAOYSA-N,NEKYOTRRQORTES,Cc1ccnc(N2C(=O)c3ccccc3C2O)c1,geom_drugs,True,batch3,-7.037217140197754,0.3601657748222351,0.139128103852272,1.6324647665023804,3.407893657684326,0.7638136148452759,1.0,1.0,0.9444444179534912,0.0,2.298147439956665,0.0,0.0,1.7212218046188354,0.3789461553096771,0.0,0.7410725355148315,0.0,0.0,2.0,19.0,4.0,1.0,0.0,0.133243441581726,-7.037217140197754
NEQZEVOPIKSAJP-RAXLEYEMSA-N,NEQZEVOPIKSAJP,COc1ccccc1/C=C1\C(=O)Nc2ccccc21,geom_drugs,True,batch3,-6.996161937713623,0.3159941732883453,1.542450785636902,1.2576944828033447,2.757546186447144,0.8233692049980164,1.0,1.0,0.8947368264198303,0.0,2.147333860397339,0.0,0.0,1.5159544944763184,0.7684624791145325,0.0,0.7943215370178223,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.2341561466455459,-6.996161937713623
NEVMHUGOCDUYCY-UHFFFAOYSA-N,NEVMHUGOCDUYCY,COc1ccc2c(c1)OC(O)(C(F)(F)F)CC2=O,geom_drugs,True,batch3,-7.451046943664551,0.3946046233177185,1.6456153392791748,2.8898186683654785,2.762416362762451,0.7225519418716431,1.0,1.0,0.8888888955116272,0.0,2.220904588699341,0.0,0.0030196104198694,1.0251237154006958,0.8320907950401306,0.009851754643023,1.0,1.0,0.2689526975154876,4.0,18.0,3.0,2.0,0.0,0.1749470680952072,-7.451046943664551
NFZPLDOANRZRPJ-UHFFFAOYSA-N,NFZPLDOANRZRPJ,Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)no1,geom_drugs,True,batch3,-5.605332851409912,0.3649176657199859,0.3577616512775421,1.4264312982559204,3.1374402046203613,0.7579067945480347,1.0,1.0,0.9411764740943908,0.0,2.4819812774658203,0.0,0.0,1.191816806793213,0.7638538479804993,0.0,1.0,0.0,0.0,1.0,16.0,4.0,2.0,0.0,0.1917018741369247,-5.605332851409912
NGBCIYMHXHUPJG-UHFFFAOYSA-N,NGBCIYMHXHUPJG,Cc1ccc(C)c2c(N)c3c(nc12)CCCCC3,geom_drugs,True,batch3,-5.855897426605225,0.3002930581569671,4.283730983734131,3.2628252506256104,1.5271728038787842,0.8606738448143005,0.9369677901268004,0.8495286703109741,0.5,2.0,1.9009253978729248,0.0,0.0930443331599235,4.040750980377197,0.5481387376785278,0.1110290214419364,0.5509250164031982,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1381479352712631,-5.855897426605225
NGDGIMXNKWNHGO-UHFFFAOYSA-O,NGDGIMXNKWNHGO,CCCN1C2=NCC[NH+]2c2cc(C)c(C)cc21,geom_drugs,True,batch3,-6.105105876922607,0.3180612623691559,3.109186887741089,4.39323091506958,2.3391361236572266,0.8272688388824463,1.0,0.9711086750030518,0.7058823704719543,0.0,2.187716245651245,0.0,0.0102102309465408,5.110315799713135,0.2826844453811645,0.0508491843938827,0.7686836123466492,0.0,0.0,8.0,19.0,2.0,0.0,0.0,0.1975838989019394,-6.105105876922607
NGJLOFCOEOHFKQ-VMPITWQZSA-N,NGJLOFCOEOHFKQ,O=C1NC(=O)/C(=C\c2cccc(C(F)(F)F)c2)S1,geom_drugs,True,batch3,-4.939125061035156,0.3917403221130371,1.5975313186645508,3.1492466926574707,2.582714557647705,0.7265089750289917,1.0,0.9151530861854552,0.8333333134651184,0.0,2.1811177730560303,0.0,0.0035502081736922,5.342188358306885,0.3963727951049804,0.0111813712865114,0.7677702903747559,0.0,0.0,1.0,14.0,3.0,0.0,0.0,0.1436120718717575,-4.939125061035156
NGKQAKPIDAELBZ-WAPJZHGLSA-N,NGKQAKPIDAELBZ,CN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)NC1=S,geom_drugs,True,batch3,-6.034086227416992,0.2954884767532348,3.140934467315674,4.513498306274414,2.206917285919189,0.8402007222175598,1.0,0.896551251411438,0.6315789222717285,1.0,1.936319589614868,0.0,0.0,5.9273295402526855,0.3483028709888458,0.0,0.7457310557365417,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.1481435000896453,-6.034086227416992
NGLDKNMOAJMTOF-UHFFFAOYSA-N,NGLDKNMOAJMTOF,O=c1[nH]c2c(n(C3CCCCC3)c1=O)CCC2,geom_drugs,True,batch3,-5.110100269317627,0.2749066948890686,4.716579914093018,4.75453519821167,0.7098318934440613,0.7905376553535461,0.7731095552444458,0.6241747736930847,0.4705882370471954,1.0,1.6965981721878052,0.0,0.0052660517394542,5.668603897094727,0.2891862392425537,0.0483240373432636,0.9331636428833008,0.0,0.0,5.0,13.0,2.0,2.0,0.0,0.2504249811172485,-5.110100269317627
NGWSZQWDCWRZGX-UHFFFAOYSA-N,NGWSZQWDCWRZGX,S=C(Nc1ccccc1)N1CCCN1c1ccccc1,geom_drugs,True,batch3,-4.479570865631104,0.2370769828557968,4.067476272583008,4.943292140960693,1.628251075744629,0.9353118538856506,0.8825435638427734,0.6460495591163635,0.5,0.0,2.190783262252808,0.0,0.0,4.277868747711182,0.3682731688022613,0.0,0.708730161190033,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.2631970942020416,-4.479570865631104
NHDDSQVHNJZCFA-UHFFFAOYSA-N,NHDDSQVHNJZCFA,Cc1nc(Cl)c2c(n1)NC1=C(O2)C(=O)CCC1,geom_drugs,True,batch3,-5.523117065429688,0.3670798242092132,2.363950729370117,3.7765536308288574,2.35074520111084,0.7303799390792847,1.0,0.7554835677146912,0.7647058963775635,2.0,1.7084063291549685,0.0,0.0,5.64823579788208,0.0,0.0,0.4588006138801574,0.0,0.0,3.0,12.0,4.0,2.0,0.0548000000417232,0.0881080999970436,-5.523117065429688
NHESABHACNFJOA-UHFFFAOYSA-O,NHESABHACNFJOA,CC[NH+]1CCn2c3c(c4cc(Cl)ccc42)CCCC31,geom_drugs,True,batch3,-5.2365922927856445,0.2615821361541748,4.23289966583252,4.516517162322998,1.2541999816894531,0.9145233035087584,0.9166844487190248,0.85518878698349,0.5789473652839661,0.0,2.1775994300842285,0.0,0.0226964205503463,5.840005874633789,0.5078639388084412,0.1296210289001464,1.0,0.0,0.0,3.0,14.0,1.0,1.0,0.0,0.1687942445278167,-5.2365922927856445
NHIGTVSETGMQLC-UHFFFAOYSA-N,NHIGTVSETGMQLC,CN1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1,geom_drugs,True,batch3,-5.178599834442139,0.3399786353111267,0.9816189408302308,2.54146409034729,2.9668519496917725,0.8304229378700256,1.0,1.0,0.9411764740943908,0.0,2.460400581359864,0.0,0.0633681863546371,3.5933151245117188,0.2434451580047607,0.1317338198423385,0.2957009375095367,0.0,0.0,8.0,26.0,3.0,2.0,0.0,0.277066558599472,-5.178599834442139
NHNYREKBGAZJQZ-UHFFFAOYSA-N,NHNYREKBGAZJQZ,S=C1Nc2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch3,-5.243147850036621,0.3184532225131988,4.092254638671875,2.808276653289795,1.0422017574310305,0.7858924865722656,0.9426279067993164,0.7676295638084412,0.6470588445663452,1.0,2.0356569290161133,0.0,0.0,3.7068612575531006,0.5258676409721375,0.0,0.4330883324146271,0.0,0.0,5.0,13.0,1.0,1.0,0.0,0.159352421760559,-5.243147850036621
NHXKBWDWRQKPLQ-UHFFFAOYSA-N,NHXKBWDWRQKPLQ,CC1CCc2c(nc3sc4c(c3c2N)CCCC4)C1,geom_drugs,True,batch3,-6.173816204071045,0.271811842918396,4.709814548492432,5.474376678466797,1.6844686269760132,0.9085304737091064,0.9984634518623352,0.8495286703109741,0.5263158082962036,2.0,1.6010888814926147,0.0,0.0401731394231319,4.9379096031188965,0.0,0.1709597259759903,0.4737758040428161,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1342646181583404,-6.173816204071045
NHZJPYQLZMECFJ-UHFFFAOYSA-N,NHZJPYQLZMECFJ,S=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1,geom_drugs,True,batch3,-5.384766578674316,0.2727594971656799,3.767916679382324,3.425546884536743,0.9224255681037904,0.8350681066513062,0.8567202091217041,0.7692810893058777,0.5882353186607361,0.0,2.112304449081421,0.0,0.0,4.808562278747559,0.4667771160602569,0.0,0.323513001203537,0.0,0.0,7.0,12.0,1.0,3.0,0.0,0.2305704355239868,-5.384766578674316
NIGIWYGQQJWVST-FMIVXFBMSA-N,NIGIWYGQQJWVST,O=C1/C(=C/c2ccc(O)cc2)COc2ccccc21,geom_drugs,True,batch3,-6.8791823387146,0.3261862099170685,1.0434921979904177,2.530883550643921,3.070054769515991,0.8084014058113098,1.0,1.0,0.7894737124443054,0.0,2.160937786102295,0.0,0.0,8.329036712646484,0.0092265717685222,0.0,0.4372462332248688,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.2361950129270553,-6.8791823387146
NIHBGKWUSHKFSP-UHFFFAOYSA-N,NIHBGKWUSHKFSP,CNc1ccc2c3c(cccc13)C(=O)N(C)C2=O,geom_drugs,True,batch3,-4.640999794006348,0.2741004228591919,4.552738666534424,3.518790006637573,1.0091766119003296,0.7631828188896179,0.6937139630317688,0.520400881767273,0.5,1.0,2.070883274078369,0.0,0.0,1.895999550819397,0.7288209795951843,0.0,0.6361520886421204,0.0,0.0,1.0,8.0,3.0,0.0,0.0,0.3816148638725281,-4.640999794006348
NIPYHMPCDVJZQR-UHFFFAOYSA-N,NIPYHMPCDVJZQR,Fc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1,geom_drugs,True,batch3,-4.563631057739258,0.3200806677341461,0.2568750381469726,1.5188759565353394,3.17887282371521,0.8172329664230347,1.0,1.0,0.8888888955116272,0.0,2.366340398788452,0.0,0.0,1.4386712312698364,0.9748938679695128,0.0,1.0,0.0,0.0,2.0,17.0,2.0,2.0,0.0,0.2138925343751907,-4.563631057739258
NIQANWYLZAOWCD-UHFFFAOYSA-N,NIQANWYLZAOWCD,O=C(Nc1ccccc1Cl)c1ccccc1Cl,geom_drugs,True,batch3,-6.079038143157959,0.3514958620071411,0.2942716181278229,1.5709799528121948,3.268253326416016,0.7747097015380859,1.0,1.0,1.0,0.0,2.259051561355591,0.0,0.0,1.837300539016724,0.234830304980278,0.0,0.9423341155052184,0.0,0.0,0.0,19.0,2.0,1.0,0.0,0.2036172300577163,-6.079038143157959
NIROEMKUMMZZRN-UHFFFAOYSA-N,NIROEMKUMMZZRN,COc1nccc(Nc2ccccc2)c1C#N,geom_drugs,True,batch3,-5.911697864532471,0.3773590922355652,2.450936317443848,3.394432306289673,1.9741476774215696,0.7425089478492737,1.0,1.0,0.8235294222831726,0.0,2.244750738143921,0.0,0.0,4.995502471923828,0.3320987820625305,0.0,0.6784532070159912,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.2526819407939911,-5.911697864532471
NJDIEIORNWTNLS-UHFFFAOYSA-N,NJDIEIORNWTNLS,CN1CCCN(C(=O)c2c(F)cccc2Cl)CC1,geom_drugs,True,batch3,-8.099748611450195,0.3427602052688598,0.9598974585533142,1.2769285440444946,3.0984201431274414,0.8512401580810547,1.0,1.0,0.9444444179534912,0.0,2.1944169998168945,0.0,0.0968309491872787,4.284843444824219,0.6933082938194275,0.1299549490213394,0.4130353033542633,1.0,0.3001215159893036,11.0,25.0,3.0,2.0,0.0,0.175642117857933,-8.099748611450195
NJIHDHXJLLDNCY-UHFFFAOYSA-N,NJIHDHXJLLDNCY,O=C1Cc2ccccc2C(c2ccc(Cl)cc2Cl)N1,geom_drugs,True,batch3,-5.350650310516357,0.2509306073188782,4.537134647369385,5.107146263122559,1.6629656553268433,0.8616487383842468,0.8689863085746765,0.8689863085746765,0.5263158082962036,1.0,1.957669734954834,0.0,0.0,7.756160736083984,0.0,0.0,0.2353827655315399,0.0,0.0,2.0,14.0,0.0,0.0,0.0,0.1353760659694671,-5.350650310516357
NJOKLWKXDKSILB-UHFFFAOYSA-N,NJOKLWKXDKSILB,O=C(Nc1c(F)cc(F)cc1Br)c1cccnc1,geom_drugs,True,batch3,-6.174036026000977,0.3615470230579376,0.9280537366867064,2.461225271224976,3.013005018234253,0.762093186378479,1.0,1.0,0.8333333134651184,0.0,2.307844400405884,0.0,0.0,3.532148122787476,0.0,0.0,0.4202158749103546,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.1953377574682235,-6.174036026000977
NJZHEQOUHLZCOX-FTLRAWMYSA-N,NJZHEQOUHLZCOX,Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1C(c1cccnc1)N2,geom_drugs,True,batch3,-5.651889324188232,0.2527361512184143,4.4622416496276855,4.447761535644531,0.6163992881774902,0.8857634663581848,0.9206330180168152,0.7976417541503906,0.4761904776096344,1.0,1.7326602935791016,0.0,0.0,3.081089973449707,0.7512869238853455,0.0,1.0,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1727034747600555,-5.651889324188232
NJZHEQOUHLZCOX-WOSRLPQWSA-N,NJZHEQOUHLZCOX,Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2,geom_drugs,True,batch3,-5.651889324188232,0.2531413435935974,4.4622416496276855,4.447761535644531,0.6163992881774902,0.8847885131835938,0.9206330180168152,0.7976417541503906,0.4761904776096344,1.0,1.7326602935791016,0.0,0.0,3.081089973449707,0.7512869238853455,0.0,1.0,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1727034747600555,-5.651889324188232
NKLQTEVEGVFUQY-UHFFFAOYSA-N,NKLQTEVEGVFUQY,O=C(NCCc1ccccc1)c1ccccc1F,geom_drugs,True,batch3,-5.889551639556885,0.328345388174057,1.366419792175293,1.5682264566421509,2.872745990753174,0.8053619861602783,1.0,1.0,0.7777777910232544,0.0,2.3309829235076904,0.0,0.0,1.5705842971801758,0.4721052646636963,0.0,1.0,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.2042309939861297,-5.889551639556885
NKLXRUAYONFDTF-KHPPLWFESA-N,NKLXRUAYONFDTF,CC/C(=C/c1sc2ccccc2[n+]1CC)SC,geom_drugs,True,batch3,-5.5726399421691895,0.2843188941478729,0.4435502588748932,2.077571153640747,3.122113943099976,0.8816344141960144,1.0,1.0,0.9411764740943908,0.0,2.125883817672729,0.0,0.0,2.574493646621704,0.0,0.0,0.7746216654777527,0.0,0.0,9.0,23.0,1.0,0.0,0.0,0.2001453936100006,-5.5726399421691895
NKTAIXUWRAJQFA-UHFFFAOYSA-N,NKTAIXUWRAJQFA,CC(=O)Oc1ccc(Nc2ccccc2)cc1,geom_drugs,True,batch3,-4.496177673339844,0.3777404725551605,1.2692687511444092,2.556572437286377,2.6594021320343018,0.7634981870651245,0.9928296208381652,0.7935730814933777,0.7058823704719543,0.0,2.311005115509033,0.0,0.0424761772155761,3.070386409759521,0.5839823484420776,0.042654950171709,0.7298962473869324,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.2157672196626663,-4.496177673339844
NKYTYTLACSUEFK-UHFFFAOYSA-O,NKYTYTLACSUEFK,[NH3+]CCOc1ccccc1Cc1ccccc1,geom_drugs,True,batch3,-5.188018798828125,0.3206759095191955,3.177044153213501,4.174397945404053,1.8220685720443728,0.8192688226699829,1.0,1.0,0.7058823704719543,0.0,2.126908540725708,0.0,0.0043679676018655,6.98245906829834,0.381817489862442,0.1561858355998993,1.0,0.0,0.0,3.0,19.0,1.0,1.0,0.0,0.1547481268644333,-5.188018798828125
NLDUUGHKVZWZCU-UHFFFAOYSA-N,NLDUUGHKVZWZCU,COc1ccccc1Oc1cc(F)nc(N)n1,geom_drugs,True,batch3,-6.130740165710449,0.3925936818122864,0.3421766757965088,1.4018791913986206,3.146334171295166,0.7103369235992432,1.0,1.0,1.0,1.0,1.6406863927841189,0.0,0.0,1.8689236640930176,0.2727629840373993,0.0,0.5261334180831909,0.0,0.0,6.0,19.0,5.0,3.0,0.1710000038146972,0.2340522408485412,-6.130740165710449
NLKVUWURUUEGKV-UHFFFAOYSA-N,NLKVUWURUUEGKV,CN1CC(C#N)C2(O)c3ccccc3CCC2C1,geom_drugs,True,batch3,-4.446900367736816,0.2847013771533966,4.131869792938232,3.119304895401001,1.60975182056427,0.8412042856216431,0.9192217588424684,0.9192217588424684,0.5555555820465088,0.0,2.210666418075561,0.0,0.0,4.922687530517578,0.2670692503452301,0.0,0.4369557499885559,0.0,0.0,10.0,16.0,0.0,2.0,0.0,0.235136404633522,-4.446900367736816
NLNATMYORVUROW-UHFFFAOYSA-N,NLNATMYORVUROW,O=C1N2c3ccccc3CCc3cccc(c32)C1(O)C(F)(F)F,geom_drugs,True,batch3,-3.667237520217896,0.1884827613830566,5.706348896026611,6.398292064666748,1.8954098224639893,0.9202293753623962,0.6719930768013,0.6719930768013,0.304347813129425,0.0,2.331753730773926,0.0,7.754219950584229e-06,8.321690559387207,0.0,0.0109305139631032,0.7193363904953003,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.1279433816671371,-3.667237520217896
NLOAXZFZIURKOM-UHFFFAOYSA-N,NLOAXZFZIURKOM,S=C1NCCc2ccccc2C1c1ccccc1Cl,geom_drugs,True,batch3,-3.961698532104492,0.1883576512336731,5.186378002166748,4.475115776062012,0.5690315961837769,0.900616466999054,0.6460495591163635,0.6460495591163635,0.3684210479259491,0.0,2.352475166320801,0.0,0.0,6.313520908355713,0.7882958650588989,0.0,0.570933997631073,0.0,0.0,1.0,12.0,0.0,1.0,0.0,0.1637783050537109,-3.961698532104492
NLPVJXFOKCOJJY-UHFFFAOYSA-N,NLPVJXFOKCOJJY,Fc1cccc(C2NN=C(c3ccccc3)S2)c1,geom_drugs,True,batch3,-6.673265933990479,0.3273601233959198,1.2247052192687988,2.673160552978516,3.0905299186706543,0.7930609583854675,1.0,1.0,0.8333333134651184,1.0,1.9765435457229608,0.0,0.0,2.703467845916748,0.6993512511253357,0.0,1.0,0.0,0.0,2.0,18.0,2.0,0.0,0.0,0.1784560233354568,-6.673265933990479
NMPULLSOELSTKH-UHFFFAOYSA-N,NMPULLSOELSTKH,C#CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch3,-4.858274936676025,0.3286710381507873,1.4848122596740725,2.611482620239258,3.0526890754699707,0.8497204184532166,1.0,1.0,0.7368420958518982,0.0,2.3559658527374268,0.0,0.0636567398905754,3.056145668029785,0.0,0.0639869198203086,0.4112122058868408,1.0,0.5527392029762268,8.0,25.0,2.0,2.0,0.0,0.1325057446956634,-4.858274936676025
NNBCJSIAXXSBNX-UHFFFAOYSA-N,NNBCJSIAXXSBNX,c1ccc(C2Nc3ccccc3C3OCCCC23)cc1,geom_drugs,True,batch3,-5.265153884887695,0.2618460953235626,4.472670555114746,5.066056251525879,1.6861095428466797,0.9147239923477172,0.9588425755500792,0.8714034557342529,0.5,0.0,2.104450941085815,0.0,0.0,4.819703578948975,0.0,0.0,1.0,0.0,0.0,2.0,16.0,1.0,1.0,0.0,0.1273896396160125,-5.265153884887695
NNEFNYGWERKTPH-UHFFFAOYSA-N,NNEFNYGWERKTPH,CCNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1,geom_drugs,True,batch3,-6.972453594207764,0.3193244934082031,3.037114143371582,3.980557680130005,2.75571346282959,0.7801290154457092,0.9211735129356384,0.833734393119812,0.7058823704719543,1.0,1.846668362617493,0.0,0.0039581106975674,1.041316270828247,0.8244160413742065,0.0126891294494271,1.0,0.0,0.0,3.0,14.0,1.0,2.0,0.0,0.1991422176361084,-6.972453594207764
NNFDXQXYZRDCQX-UHFFFAOYSA-N,NNFDXQXYZRDCQX,Cc1ccc(C)c2sc(NC(=O)C3CC3)nc12,geom_drugs,True,batch3,-4.448990821838379,0.3225111961364746,2.730292558670044,3.6946752071380615,2.017735004425049,0.7923440933227539,0.9384523034095764,0.6460495591163635,0.6470588445663452,0.0,2.194832801818848,0.0,0.0,2.4715607166290283,0.0,0.0,0.8339917063713074,0.0,0.0,5.0,12.0,3.0,1.0,0.0,0.1244145557284355,-4.448990821838379
NNFKSQCOCLHUGY-UHFFFAOYSA-N,NNFKSQCOCLHUGY,O=C(Nc1ccc(Br)cc1F)c1cccnc1,geom_drugs,True,batch3,-5.888187408447266,0.3772897124290466,0.563789427280426,2.244131803512573,3.070434093475342,0.7425949573516846,1.0,1.0,1.0,0.0,2.360817193984986,0.0,0.0,3.2977309226989746,0.0,0.0,0.39015793800354,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.1417290419340133,-5.888187408447266
NNHBHBHICWBVRN-UHFFFAOYSA-N,NNHBHBHICWBVRN,O=C(NC(=S)Nc1ccc(F)c(Cl)c1)C1CC1,geom_drugs,True,batch3,-3.84344482421875,0.3374126851558685,2.6643898487091064,3.70122742652893,2.5136725902557373,0.781333327293396,0.9643957614898682,0.6719930768013,0.6470588445663452,0.0,2.2003931999206543,0.0,0.0,1.6033285856246948,0.5276845693588257,0.0,0.7722877860069275,0.0,0.0,5.0,13.0,3.0,2.0,0.0,0.3132057785987854,-3.84344482421875
NNJGVGOWGZPDBL-UHFFFAOYSA-N,NNJGVGOWGZPDBL,CC(Cc1ccccc1)C(=O)Nc1ccccc1,geom_drugs,True,batch3,-6.081771373748779,0.2904405295848846,1.8544609546661377,3.379934787750244,2.251838445663452,0.848974883556366,1.0,1.0,0.7777777910232544,1.0,2.0231611728668213,0.0,0.0,3.2763466835021973,0.4642073810100555,0.0,0.6044037342071533,0.0,0.0,13.0,24.0,2.0,1.0,0.0,0.1964398324489593,-6.081771373748779
NNPJRQAMPDAAGM-UHFFFAOYSA-N,NNPJRQAMPDAAGM,O=C(CN1CCCC1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch3,-6.317044734954834,0.33165442943573,0.3200955688953399,1.878118872642517,3.3911325931549072,0.8267813324928284,1.0,1.0,0.9411764740943908,0.0,2.259666919708252,0.0,0.0397218875586986,4.324848175048828,0.0,0.1090024411678314,0.3098934888839721,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.1523766070604324,-6.317044734954834
NOCNRSXZPFJMMC-UHFFFAOYSA-N,NOCNRSXZPFJMMC,O=C(Nc1ccc(F)cc1F)c1cccnc1,geom_drugs,True,batch3,-6.09410285949707,0.4164533913135528,0.3988364636898041,2.1327598094940186,3.1798758506774902,0.6908960342407227,1.0,1.0,1.0,0.0,2.4219064712524414,0.0,0.0,3.1572210788726807,0.0,0.0,0.2988103032112121,0.0,0.0,1.0,19.0,3.0,1.0,0.0,0.1276905983686447,-6.09410285949707
NOPKFXHQVXSWBL-UHFFFAOYSA-N,NOPKFXHQVXSWBL,FC(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1,geom_drugs,True,batch3,-5.515423774719238,0.401601105928421,3.1342320442199707,4.246993064880371,2.399801254272461,0.6864229440689087,0.9684513211250304,0.8195165395736694,0.6470588445663452,1.0,1.9981340169906616,0.0,0.0001666245516389,6.866117000579834,0.0947525426745414,0.0095949647948145,0.5213806629180908,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.0857676789164543,-5.515423774719238
NOSMWIOGDRKPEP-UHFFFAOYSA-N,NOSMWIOGDRKPEP,CC(C)CNC(=O)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,-5.906700611114502,0.3777059912681579,0.5300939679145813,2.112221956253052,3.014721155166626,0.7420788407325745,1.0,1.0,1.0,0.0,2.377845764160156,0.0,0.0,1.600117564201355,0.4545297920703888,0.0,1.0,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.2143042683601379,-5.906700611114502
NPAGDVCDWIYMMC-IZPLOLCNSA-N,NPAGDVCDWIYMMC,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O,geom_drugs,True,batch3,-6.926159381866455,0.2573814392089844,1.8856017589569087,3.243888139724731,2.211562156677246,0.9853190183639526,1.0,1.0,0.8500000238418579,0.0,2.189215898513794,0.0,0.0,4.001254558563232,0.1529795825481414,0.0,0.3242048621177673,0.0,0.0,11.0,35.0,1.0,1.0,0.0,0.1781817823648452,-6.926159381866455
NPCGQMDRXCHFDL-UHFFFAOYSA-N,NPCGQMDRXCHFDL,CC(C)(C)N1OC2CC1c1nc3ccccc3n1C2,geom_drugs,True,batch3,-6.217413902282715,0.2939181625843048,3.0754973888397217,4.407763481140137,2.4971764087677,0.8717132806777954,1.0,1.0,0.6842105388641357,1.0,1.8251689672470093,0.0,0.0336585938930511,5.247006416320801,0.0,0.1918999999761581,0.528721809387207,0.0,0.0,10.0,24.0,4.0,0.0,0.0,0.1343687921762466,-6.217413902282715
NPGRAIIBMVPZHD-UHFFFAOYSA-N,NPGRAIIBMVPZHD,CS(=O)(=O)Nc1ccc2c3c(cccc13)CC2,geom_drugs,True,batch3,-4.995514869689941,0.306731253862381,4.446155548095703,4.725339889526367,1.0773769617080688,0.7635268568992615,0.7853418588638306,0.4985260963439941,0.529411792755127,0.0,2.2055470943450928,0.0,0.0,3.1151530742645264,0.0,0.0,0.877526581287384,0.0,0.0,1.0,10.0,3.0,0.0,0.0,0.1283004730939865,-4.995514869689941
NPYSSQZXRXNSQT-UITAMQMPSA-N,NPYSSQZXRXNSQT,Cc1cc(/C=C2\SC(=S)NC2=O)cc(C)c1O,geom_drugs,True,batch3,-4.991774082183838,0.3389563262462616,2.635733127593994,1.857120394706726,2.460465908050537,0.7909390926361084,1.0,0.9711086750030518,0.7058823704719543,0.0,2.198697090148926,0.0,0.0,4.0986857414245605,0.0,0.0,0.500715434551239,0.0,0.0,8.0,19.0,1.0,3.0,0.0,0.1190503016114234,-4.991774082183838
NQBLUSDNVGJHJX-GQCTYLIASA-N,NQBLUSDNVGJHJX,O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc[nH]1,geom_drugs,True,batch3,-6.068383693695068,0.3342731297016144,1.6824859380722046,3.0902369022369385,2.5445735454559326,0.7839713096618652,1.0,1.0,0.8235294222831726,1.0,2.038888454437256,0.0,0.0,0.986291229724884,0.8294636607170105,0.0,1.0,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1248017027974128,-6.068383693695068
NQBWPHPQRWUHIW-UHFFFAOYSA-N,NQBWPHPQRWUHIW,CC(C)c1ccc(NC(=S)N2CCCC2)cc1,geom_drugs,True,batch3,-5.316222190856934,0.2879985570907593,2.5329384803771973,3.132737398147583,1.792617678642273,0.8733763694763184,1.0,1.0,0.7647058963775635,0.0,2.1439197063446045,0.0,0.0,4.5727057456970215,0.3917791843414306,0.0,0.4469239413738251,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.1747808307409286,-5.316222190856934
NQIAHIYKUSXOLP-UHFFFAOYSA-N,NQIAHIYKUSXOLP,CCc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2,geom_drugs,True,batch3,-5.840970039367676,0.2371009588241577,4.437774181365967,4.560309410095215,0.9861835837364196,0.7911971211433411,0.6733574271202087,0.468513935804367,0.529411792755127,2.0,1.6368350982666016,0.0,0.0,3.7153103351593018,0.0,0.0,0.2976095974445343,0.0,0.0,2.0,7.0,3.0,1.0,0.0734999999403953,0.3241077959537506,-5.840970039367676
NQJJWXXEVSSCRP-UHFFFAOYSA-N,NQJJWXXEVSSCRP,O=S(=O)(c1ccc(N2CCCC2)cc1)C(F)(F)F,geom_drugs,True,batch3,-6.230854034423828,0.3376162350177765,2.4059202671051025,3.684801816940308,2.7253856658935547,0.7879856824874878,0.9714953303337096,0.7721186280250549,0.7222222089767456,0.0,2.4675917625427246,0.0,0.0078800991177558,1.2303510904312134,0.7092353105545044,0.0207847543060779,1.0,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.1892051547765731,-6.230854034423828
NQLQTWGITUWPBT-UHFFFAOYSA-N,NQLQTWGITUWPBT,CCCCn1c2c(c(=N)c3ccccc31)CCC2,geom_drugs,True,batch3,-4.081095218658447,0.1922152787446975,4.991937637329102,5.248506546020508,0.986032247543335,0.865921139717102,0.6337834596633911,0.5722878575325012,0.3888888955116272,1.0,1.7166295051574707,0.0,0.0049323565326631,6.510641098022461,0.0,0.1527878046035766,0.8723479509353638,0.0,0.0,6.0,11.0,1.0,0.0,0.0,0.1632348746061325,-4.081095218658447
NRCWMRBKHVZROJ-UHFFFAOYSA-N,NRCWMRBKHVZROJ,OC12CCCCC1C(c1ccccc1)NCC2,geom_drugs,True,batch3,-5.997652053833008,0.3048160672187805,3.994950771331787,3.169462442398072,1.5958030223846436,0.836788535118103,0.984786093235016,0.8714034557342529,0.5882353186607361,2.0,1.778530836105347,0.0,0.0468608736991882,4.507235050201416,0.2380591928958892,0.1436738818883896,0.1771745085716247,0.0,0.0,7.0,16.0,1.0,2.0,0.0,0.1433694660663604,-5.997652053833008
NRFVKWMXTVMTKQ-UHFFFAOYSA-N,NRFVKWMXTVMTKQ,CCC(=O)N1CCN=C1SCc1ccccc1,geom_drugs,True,batch3,-5.022609710693359,0.3484596908092499,1.2444353103637695,2.6168100833892822,3.1639504432678223,0.8261505365371704,1.0,1.0,0.8823529481887817,0.0,2.273892879486084,0.0,0.0761641040444374,3.435136556625366,0.403164654970169,0.0772241801023483,0.6229111552238464,0.0,0.0,9.0,22.0,3.0,0.0,0.0,0.1616032272577285,-5.022609710693359
NSBYJLRIIOPSLH-UHFFFAOYSA-N,NSBYJLRIIOPSLH,O=S(=O)(c1ccc(F)cc1)N1CCc2ccccc21,geom_drugs,True,batch3,-5.0391130447387695,0.3147979080677032,3.4486639499664307,3.3537404537200928,0.9409998655319214,0.8252043128013611,1.0,0.8973469734191895,0.6315789222717285,0.0,2.132142305374145,0.0,0.0,4.955000400543213,0.2436150461435318,0.0,0.7191475033760071,0.0,0.0,9.0,16.0,2.0,0.0,0.0,0.21696437895298,-5.0391130447387695
NSDKIRMVHAJUHF-XNTDXEJSSA-N,NSDKIRMVHAJUHF,Cc1ccc(Oc2ccccc2/C=N/O)cc1,geom_drugs,True,batch3,-5.839941501617432,0.3508142232894897,2.7247159481048584,3.858510971069336,2.5000159740448,0.7647311687469482,1.0,1.0,0.7058823704719543,1.0,1.8288651704788208,0.0,0.0030755726620554,6.751337051391602,0.0,0.1439746022224426,1.0,0.0,0.0,3.0,21.0,1.0,2.0,0.0,0.140751227736473,-5.839941501617432
NSLDQSFCTBXSAU-UHFFFAOYSA-N,NSLDQSFCTBXSAU,Cc1cc(C(F)(F)F)c2c(n1)sc1c(O)cc(=O)[nH]c12,geom_drugs,True,batch3,-2.696388006210327,0.2112512290477752,6.334564208984375,6.801652431488037,1.12981116771698,0.7815627455711365,0.4603165090084076,0.3988208770751953,0.25,0.0,2.397789716720581,0.0,8.077139500528574e-05,7.308551788330078,0.0,0.0109908664599061,0.6312615275382996,0.0,0.0,1.0,8.0,1.0,0.0,0.0249166674911975,0.13180872797966,-2.696388006210327
NSQCHYBQXPMOKS-UHFFFAOYSA-N,NSQCHYBQXPMOKS,O=C(CCl)Nc1ccccc1Sc1ccccc1,geom_drugs,True,batch3,-5.518219470977783,0.2481632083654403,3.7290775775909424,5.025174140930176,2.276367425918579,0.8500645160675049,0.8333140015602112,0.7457547783851624,0.5,1.0,2.098421335220337,0.0,0.0,7.748106956481934,0.0131052592769265,0.0,0.4418445825576782,0.0,0.0,2.0,14.0,0.0,0.0,0.0,0.1593763530254364,-5.518219470977783
NSSDPEMRBJPBTO-UHFFFAOYSA-N,NSSDPEMRBJPBTO,CN1CCN(c2ccc3nccnc3c2)CC1,geom_drugs,True,batch3,-6.6809186935424805,0.3532279431819916,1.1604536771774292,2.5242297649383545,3.0799033641815186,0.7776057124137878,1.0,1.0,0.8235294222831726,0.0,2.248353958129883,0.0,0.0089055392891168,6.0712409019470215,0.269366055727005,0.1398858428001403,0.701130211353302,0.0,0.0,2.0,22.0,3.0,1.0,0.0,0.1288237869739532,-6.6809186935424805
NSVGOUMJUPQQKS-UHFFFAOYSA-N,NSVGOUMJUPQQKS,CC1(C)CC(=O)C=C(Nc2ccccc2F)C1,geom_drugs,True,batch3,-6.735813140869141,0.3284158110618591,2.382462978363037,1.845542311668396,2.3318049907684326,0.7916558980941772,1.0,1.0,0.7647058963775635,1.0,1.7431166172027588,0.0,0.0,4.480484962463379,0.6236693263053894,0.0,0.8138865828514099,0.0,0.0,6.0,17.0,1.0,2.0,0.0,0.1696409732103347,-6.735813140869141
NTACNXAPWZLEEF-UHFFFAOYSA-N,NTACNXAPWZLEEF,Cc1nc2ccc(C(=O)O)cc2c2c1CC(C)S2,geom_drugs,True,batch3,-4.498042106628418,0.3218925893306732,4.22473669052124,3.1199193000793457,1.196122407913208,0.809319019317627,0.8412374258041382,0.6679243445396423,0.6111111044883728,0.0,2.266773700714112,0.0,0.080095961689949,4.818068027496338,0.4932920932769775,0.1541246175765991,0.5512923002243042,0.0,0.0,5.0,11.0,3.0,2.0,0.0,0.1409544795751571,-4.498042106628418
NTDPONOQVIHJEB-UHFFFAOYSA-N,NTDPONOQVIHJEB,COc1ccc(C(=O)Nc2ccccc2F)cc1,geom_drugs,True,batch3,-5.960611343383789,0.3482113480567932,1.5728085041046145,1.237110614776611,2.732572555541992,0.7788960337638855,1.0,1.0,0.8333333134651184,0.0,2.3210229873657227,0.0,0.0,1.6534192562103271,0.4941099882125854,0.0,0.5827913284301758,0.0,0.0,1.0,19.0,2.0,2.0,0.0,0.1437504887580871,-5.960611343383789
NTKGIURAKHGXKW-UHFFFAOYSA-N,NTKGIURAKHGXKW,CSc1ccccc1NC(=O)c1cccnc1,geom_drugs,True,batch3,-5.176492214202881,0.3221757411956787,3.302519083023072,4.540541648864746,2.150155067443848,0.779727578163147,0.9384523034095764,0.6460495591163635,0.6470588445663452,1.0,1.8967186212539675,0.0,0.0,3.9103615283966064,0.2648911476135254,0.0,0.5683507323265076,0.0,0.0,1.0,12.0,3.0,0.0,0.0,0.1929679661989212,-5.176492214202881
NTXSPRJKBTTXPB-UHFFFAOYSA-N,NTXSPRJKBTTXPB,O=[N+]([O-])c1cnccc1Nc1cccc(F)c1,geom_drugs,True,batch3,-6.487339019775391,0.4298418760299682,0.0848414152860641,1.821530818939209,3.3547494411468506,0.6898924708366394,1.0,1.0,1.0,0.0,2.333489179611206,0.0,0.0282577984035015,1.6207923889160156,0.5828952789306641,0.0527120269834995,0.8048018217086792,0.0,0.0,5.0,18.0,5.0,1.0,0.1343333274126052,0.3497036099433899,-6.487339019775391
NTZKQWOJFPDJLD-UHFFFAOYSA-N,NTZKQWOJFPDJLD,O=C(c1ccncc1)C12CN3CN(CN(C3)C1)C2,geom_drugs,True,batch3,-6.667751312255859,0.3738475143909454,1.4529542922973633,2.828411817550659,2.687661647796631,0.790623664855957,1.0,1.0,0.8888888955116272,0.0,2.3871941566467285,0.0,0.0770065858960151,3.326918840408325,0.0324135050177574,0.1546346396207809,0.2469659745693206,0.0,0.0,9.0,24.0,4.0,1.0,0.0,0.1715981364250183,-6.667751312255859
NUDBAUWWKREJBT-UHFFFAOYSA-O,NUDBAUWWKREJBT,Clc1ccc(CN2C3=NCCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch3,-5.633345127105713,0.2340176552534103,4.069953441619873,4.167825222015381,1.2210291624069214,0.9558996558189392,0.9207531213760376,0.8592575192451477,0.4761904776096344,1.0,1.9573625326156616,0.0,0.0041014458984136,5.884033679962158,0.214621365070343,0.0496747158467769,0.744631290435791,0.0,0.0,3.0,16.0,1.0,0.0,0.0,0.1473749577999115,-5.633345127105713
NUFCOZJTDHUROG-UHFFFAOYSA-N,NUFCOZJTDHUROG,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C(F)(F)F,geom_drugs,True,batch3,-6.403775691986084,0.4446644484996795,1.1878310441970823,2.438913583755493,2.8657548427581787,0.648344099521637,1.0,0.6679243445396423,0.7647058963775635,1.0,1.832480907440185,0.0,0.0328592397272586,3.373610496520996,0.0,0.0331077761948108,0.4465629756450653,1.0,0.982422173023224,4.0,11.0,5.0,3.0,0.2958333194255829,0.1989744156599044,-6.403775691986084
NUNSXOVYKBRABQ-UHFFFAOYSA-N,NUNSXOVYKBRABQ,CC(C(=O)NC1=NCCS1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch3,-6.791132926940918,0.3794838190078735,0.4510116577148437,2.088759183883667,3.114297866821289,0.7294623851776123,1.0,1.0,1.0,1.0,1.8154230117797847,0.0,0.0037239463999867,1.925700068473816,0.1824951618909835,0.0111773693934082,0.1533832997083664,0.0,0.0,9.0,19.0,3.0,1.0,0.0,0.1416236013174057,-6.791132926940918
NUTNKVRWKJUGKF-UHFFFAOYSA-N,NUTNKVRWKJUGKF,Cc1c(Cl)cccc1NC(=O)C1CCCCC1,geom_drugs,True,batch3,-5.45329475402832,0.3031251728534698,2.6086223125457764,3.698573350906372,2.1258678436279297,0.8442437052726746,1.0,1.0,0.7058823704719543,0.0,2.1296546459198,0.0,0.0,3.025845527648926,0.5546074509620667,0.0,0.7521477937698364,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.1487839370965957,-5.45329475402832
NUXINGDXDJVEGV-UHFFFAOYSA-N,NUXINGDXDJVEGV,CN1c2ccccc2C(=O)NC1c1ccc(Cl)cc1,geom_drugs,True,batch3,-6.073277950286865,0.2906167805194855,3.1928815841674805,2.352758407592773,1.5513399839401243,0.8486595153808594,1.0,0.9589627385139464,0.6315789222717285,1.0,1.916367053985596,0.0,0.0,4.590239524841309,0.6333377957344055,0.0,0.1057667434215545,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1658373773097992,-6.073277950286865
NUZWLKWWNNJHPT-UHFFFAOYSA-N,NUZWLKWWNNJHPT,O=C1c2c(O)cccc2Cc2cccc(O)c21,geom_drugs,True,batch3,-6.464866161346436,0.4141716063022613,2.17692232131958,3.5400893688201904,2.4631001949310303,0.6942508816719055,1.0,1.0,0.8235294222831726,0.0,2.179814100265503,0.0,0.0,1.2069389820098877,0.9814272522926332,0.0,0.5360205769538879,1.0,0.4557630121707916,4.0,17.0,2.0,2.0,0.0,0.1475138068199157,-6.464866161346436
NVFZAIMPKZOPIH-UHFFFAOYSA-N,NVFZAIMPKZOPIH,CC1CCCCN1C(=S)NCc1ccccc1,geom_drugs,True,batch3,-6.252073287963867,0.289027452468872,1.6288872957229614,3.054129838943481,2.469762802124023,0.8711684346199036,1.0,1.0,0.8235294222831726,0.0,2.2013039588928223,0.0,0.0,2.597782611846924,0.0,0.0,0.8075541853904724,0.0,0.0,9.0,26.0,2.0,2.0,0.0,0.1902947872877121,-6.252073287963867
NVKAWKQGWWIWPM-ABEVXSGRSA-N,NVKAWKQGWWIWPM,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,geom_drugs,True,batch3,-6.418380260467529,0.2515541911125183,2.578977346420288,3.863858938217163,2.467525005340576,1.067526936531067,1.0,1.0,0.761904776096344,0.0,2.13330078125,0.0,0.0,1.7839864492416382,0.956564962863922,0.0,1.0,1.0,0.957194685935974,11.0,37.0,1.0,1.0,0.0,0.1545924395322799,-6.418380260467529
NVKGJHAQGWCWDI-UHFFFAOYSA-N,NVKGJHAQGWCWDI,Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1,geom_drugs,True,batch3,-3.312186479568481,0.1960985958576202,5.298478603363037,5.884490966796875,1.6424211263656616,0.8762437105178833,0.6337834596633911,0.520400881767273,0.3181818127632141,0.0,2.33606481552124,0.0,0.0021375957876443,5.83664608001709,0.3078818321228027,0.012153991498053,1.0,0.0,0.0,0.0,9.0,1.0,1.0,0.0,0.2285235375165939,-3.312186479568481
NVMGTUCOAQKLLO-DLBZAZTESA-O,NVMGTUCOAQKLLO,C[NH+]1CCc2cc3c(c4c2[C@H]1[C@H](O)c1ccccc1-4)OCO3,geom_drugs,True,batch3,-4.097902297973633,0.2292424440383911,6.310378551483154,6.378914833068848,0.6531395316123962,0.9468674063682556,0.6897391080856323,0.5763565301895142,0.2727272808551788,1.0,1.7988818883895874,0.0,0.117796704173088,3.095125436782837,0.634387195110321,0.1181210577487945,1.0,0.0,0.0,3.0,13.0,1.0,2.0,0.0,0.2330028265714645,-4.097902297973633
NVNWFMDMGZSJLR-CXUHLZMHSA-N,NVNWFMDMGZSJLR,O/N=C/c1ccccc1OCc1ccccc1F,geom_drugs,True,batch3,-5.864833831787109,0.3143531084060669,3.323355436325073,3.7650415897369385,1.4818270206451416,0.7841433882713318,0.8523343801498413,0.7964256405830383,0.5555555820465088,1.0,1.811956763267517,0.0,0.0380643457174301,5.5270304679870605,0.5152136087417603,0.1473846286535263,1.0,0.0,0.0,6.0,15.0,1.0,2.0,0.0,0.1309805065393448,-5.864833831787109
NVUHOIBRJLGISV-UHFFFAOYSA-N,NVUHOIBRJLGISV,CCCNC(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-4.5520219802856445,0.3433094024658203,3.369098663330078,3.602870464324951,1.219460368156433,0.7861791849136353,1.0,0.8235852122306824,0.6470588445663452,0.0,2.3887598514556885,0.0,0.0016287061152979,5.948019504547119,0.51083904504776,0.0107584223151206,0.755229651927948,0.0,0.0,9.0,17.0,2.0,1.0,0.0,0.1542233526706695,-4.5520219802856445
NVVPMSOIFSLWPA-UHFFFAOYSA-N,NVVPMSOIFSLWPA,O=C(Nc1ccccc1Cl)OC1CCCCC1,geom_drugs,True,batch3,-5.568633079528809,0.3199525773525238,2.431759119033813,3.4777579307556152,2.5689339637756348,0.8176917433738708,1.0,0.9751774072647096,0.7058823704719543,1.0,2.0836875438690186,0.0,0.0226265918463468,3.202857255935669,0.0,0.0452532768249511,0.1118772849440574,0.0,0.0,5.0,21.0,3.0,1.0,0.0,0.1683351248502731,-5.568633079528809
NWAJDVMWPBESDK-UHFFFAOYSA-N,NWAJDVMWPBESDK,O=C1CCCN=C(Nc2ccc(F)c(Cl)c2)S1,geom_drugs,True,batch3,-5.933568954467773,0.3523328900337219,1.5182805061340332,1.648666262626648,2.9127821922302246,0.773648738861084,1.0,0.9711086750030518,0.8235294222831726,0.0,2.399500846862793,0.0,0.0,3.801711320877075,0.0,0.0,0.4162142276763916,0.0,0.0,2.0,19.0,3.0,1.0,0.0,0.1596596091985702,-5.933568954467773
NWEBNKIPPPLMNS-UHFFFAOYSA-N,NWEBNKIPPPLMNS,CN(C)c1cc[n+](Cc2c(Cl)cccc2Cl)cc1,geom_drugs,True,batch3,-6.560807228088379,0.2831389605998993,1.917686462402344,1.743379831314087,2.377444267272949,0.8844157457351685,1.0,1.0,0.8333333134651184,0.0,2.2687878608703613,0.0,0.0,1.4398146867752075,0.6819031238555908,0.0,0.952759325504303,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.4007037878036499,-6.560807228088379
NWLFZHYCNFISPX-UHFFFAOYSA-N,NWLFZHYCNFISPX,CC12CN3CC(C)(CN(C1)C3c1cccs1)C2O,geom_drugs,True,batch3,-5.917699337005615,0.2896785736083984,0.9302917718887328,2.407141923904419,2.8141326904296875,0.869792103767395,1.0,1.0,1.0,0.0,2.2209997177124023,0.0,0.0,3.04663348197937,0.4420414865016937,0.0,0.3200826644897461,1.0,0.4178304970264435,11.0,30.0,3.0,1.0,0.0,0.1256659179925918,-5.917699337005615
NWMOJBLCQMUUTA-SXGWCWSVSA-N,NWMOJBLCQMUUTA,CC1(C)Cc2c(ccc3ccccc23)/C(=C/C#N)N1,geom_drugs,True,batch3,-5.331057071685791,0.2910617887973785,3.752219438552856,2.7716472148895264,1.379094123840332,0.8633691668510437,0.9929835200309752,0.9929835200309752,0.5789473652839661,0.0,2.2713897228240967,0.0,0.0,6.127473831176758,0.6533979177474976,0.0,0.1336322873830795,0.0,0.0,3.0,18.0,0.0,1.0,0.0,0.1355575621128082,-5.331057071685791
NWVNXDKZIQLBNM-UHFFFAOYSA-N,NWVNXDKZIQLBNM,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,geom_drugs,True,batch3,-4.950107574462891,0.2580849826335907,4.139678478240967,4.829662799835205,1.6728389263153076,0.9113692045211792,0.9711086750030518,0.9711086750030518,0.5263158082962036,1.0,2.0292677879333496,0.0,0.0046993056312203,6.924188613891602,0.3075497448444366,0.1506275236606598,0.9236348867416382,0.0,0.0,0.0,18.0,0.0,1.0,0.0,0.1706124693155288,-4.950107574462891
NWXCQMMFAILWMG-UHFFFAOYSA-N,NWXCQMMFAILWMG,O=C(NCc1ccco1)c1c(F)cccc1Cl,geom_drugs,True,batch3,-6.463019371032715,0.3799002468585968,1.2162363529205322,2.640188217163086,2.9859330654144287,0.7393548488616943,1.0,0.9318031668663024,0.8235294222831726,0.0,2.3041369915008545,0.0,0.0,2.237155675888061,0.0,0.0,0.5649920105934143,0.0,0.0,3.0,15.0,3.0,2.0,0.0,0.1170223876833915,-6.463019371032715
NWYOXTXLCOKUMR-UHFFFAOYSA-N,NWYOXTXLCOKUMR,O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1O,geom_drugs,True,batch3,-3.487293243408203,0.3168127834796905,4.322713375091553,3.3209924697875977,1.3451404571533203,0.6842437386512756,0.6239739656448364,0.3688087165355682,0.529411792755127,1.0,2.067912101745605,0.0,0.0,2.2433180809021,0.5863584876060486,0.0,0.4185518324375152,0.0,0.0,1.0,5.0,4.0,0.0,0.0,0.1725226491689682,-3.487293243408203
NWZAUKPEJKZNCA-UHFFFAOYSA-N,NWZAUKPEJKZNCA,Cc1ccccc1NC(=S)Nc1ccccn1,geom_drugs,True,batch3,-5.586341857910156,0.3396934568881988,2.1653478145599365,3.165916204452514,1.9031383991241453,0.7899641394615173,1.0,0.94516521692276,0.8235294222831726,0.0,2.156452417373657,0.0,0.0,3.005159616470337,0.5654958486557007,0.0,0.7807828187942505,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1279560625553131,-5.586341857910156
NXEMGEORMSAQQR-UHFFFAOYSA-N,NXEMGEORMSAQQR,CC1CCCCC1Nc1ncnc2sccc12,geom_drugs,True,batch3,-5.420307636260986,0.3197899758815765,2.796787977218628,3.737252712249756,1.9423730373382568,0.8176630735397339,1.0,1.0,0.7647058963775635,0.0,2.418819665908813,0.0,0.0,4.313640594482422,0.1519080996513366,0.0,0.9291175007820128,0.0,0.0,8.0,25.0,2.0,0.0,0.0,0.1226444765925407,-5.420307636260986
NXLJWTIDBNNMJC-UHFFFAOYSA-N,NXLJWTIDBNNMJC,CN(C)c1ccc(C(=S)N2CCCCC2)cc1,geom_drugs,True,batch3,-5.435159206390381,0.2889196574687958,2.649672746658325,3.685488224029541,2.1691012382507324,0.871397852897644,1.0,1.0,0.7647058963775635,0.0,2.257867336273194,0.0,0.0,4.355165004730225,0.3895180821418762,0.0,0.7456558346748352,0.0,0.0,8.0,20.0,2.0,2.0,0.0,0.2719497084617615,-5.435159206390381
NXPXTHPLHCNMOJ-UHFFFAOYSA-N,NXPXTHPLHCNMOJ,O=C1Nc2ccccc2C1=Nc1ccc(F)cc1,geom_drugs,True,batch3,-7.618117809295654,0.3725025057792663,0.9612069129943848,1.3076276779174805,3.049319267272949,0.7361146807670593,1.0,1.0,0.8888888955116272,1.0,1.9896562099456787,0.0,0.0,1.6491167545318604,0.6048559546470642,0.0,0.800331175327301,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.1910578161478042,-7.618117809295654
NXVGCQMTCFAZBR-UHFFFAOYSA-O,NXVGCQMTCFAZBR,O=C(C[n+]1ccccc1)Nc1ccccc1Br,geom_drugs,True,batch3,-7.1203436851501465,0.3380489945411682,0.9773492813110352,1.4585998058319092,2.9484267234802246,0.7921433448791504,1.0,1.0,1.0,0.0,2.260652780532837,0.0,0.0,1.8329474925994875,0.4228869974613189,0.0,0.4924843907356262,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.2195898592472076,-7.1203436851501465
NYDKCMDEOKOGOU-UHFFFAOYSA-N,NYDKCMDEOKOGOU,O=C(C1CC1)N1CCc2[nH]c3ccccc3c2C1,geom_drugs,True,batch3,-7.179107189178467,0.3163279294967651,1.772432565689087,1.606635808944702,2.561495304107666,0.8082007169723511,1.0,1.0,0.8333333134651184,1.0,1.805796504020691,0.0,0.0,2.741603374481201,0.0,0.0,0.3950316905975342,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.1823511719703674,-7.179107189178467
NYGFBJCVDKYETM-UHFFFAOYSA-N,NYGFBJCVDKYETM,Cc1cc(C)cc(Oc2ccccc2CO)c1,geom_drugs,True,batch3,-5.508829116821289,0.3228311836719513,3.067763566970825,2.094619035720825,1.9473334550857544,0.7991684675216675,1.0,1.0,0.7058823704719543,1.0,1.7568920850753784,0.0,0.0,4.868167877197266,0.601799488067627,0.0,0.8636717200279236,0.0,0.0,8.0,21.0,1.0,2.0,0.0,0.2067044824361801,-5.508829116821289
NYJRVHSLOMBXHM-UHFFFAOYSA-N,NYJRVHSLOMBXHM,Cc1c(C)[n+](=O)c(-c2ccc(F)cc2)c(C)n1[O-],geom_drugs,True,batch3,-4.667365550994873,0.2840858399868011,4.163269519805908,4.973495006561279,1.826872944831848,0.7958136200904846,0.7881813049316406,0.6707769632339478,0.5555555820465088,0.0,2.3414783477783203,0.0,0.003853250760585,7.119539737701416,0.3731906116008758,0.1793995350599289,1.0,0.0,0.0,1.0,12.0,2.0,0.0,0.0,0.1196919307112693,-4.667365550994873
NYNZWVCNZOWMGG-UHFFFAOYSA-O,NYNZWVCNZOWMGG,CC1(C)Cc2c(sc3c2C2=NCC[NH+]2C=N3)CS1,geom_drugs,True,batch3,-6.189354419708252,0.2846968472003937,4.339302062988281,3.5041379928588867,1.9842677116394043,0.8596702218055725,1.0,0.8495286703109741,0.5555555820465088,1.0,2.079791784286499,0.0,0.0,5.000578880310059,0.5330485105514526,0.0,0.3713302910327911,0.0,0.0,6.0,18.0,0.0,1.0,0.0,0.1585633605718612,-6.189354419708252
NYOBKFJKAKPGJL-UHFFFAOYSA-O,NYOBKFJKAKPGJL,C=CC[n+]1c(C)csc1Nc1ccc(C)cc1,geom_drugs,True,batch3,-6.243896484375,0.3431006073951721,1.8442472219467163,3.317002058029175,2.662336826324463,0.8388243913650513,1.0,1.0,0.8235294222831726,1.0,1.9127380847930908,0.0,0.1039847955107688,3.0592429637908936,0.61834716796875,0.1045011281967163,1.0,0.0,0.0,8.0,23.0,2.0,0.0,0.0,0.2561456263065338,-6.243896484375
NYPITPCQRZVHMH-UHFFFAOYSA-N,NYPITPCQRZVHMH,Fc1ccc(NC(=S)N2CCOCC2)c(F)c1,geom_drugs,True,batch3,-6.4209465980529785,0.3610632717609405,1.0426716804504397,2.7111408710479736,2.668091297149658,0.7626953125,1.0,1.0,0.8823529481887817,0.0,2.285533905029297,0.0,0.0,3.408621311187744,0.0,0.0,0.8740761876106262,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1907416582107544,-6.4209465980529785
NYZBXFRUFOCELN-UHFFFAOYSA-N,NYZBXFRUFOCELN,CC(C)(C)c1cc(C(=S)N2CCCC2)cc(C(C)(C)C)c1O,geom_drugs,True,batch3,-3.4869277477264404,0.2184297889471054,5.537342548370361,5.406116485595703,1.1295223236083984,1.158336877822876,0.872934877872467,0.7238799929618835,0.409090906381607,0.0,2.114614963531494,0.0,0.0,8.631025314331055,0.3121829926967621,0.0,0.436561107635498,0.0,0.0,7.0,14.0,1.0,0.0,0.0,0.1136486008763313,-3.4869277477264404
NZCPOWKQXJUSKP-GQCTYLIASA-N,NZCPOWKQXJUSKP,O=C(/C=C/c1cccs1)c1cc(Cl)ccc1O,geom_drugs,True,batch3,-5.407731533050537,0.3245027065277099,3.462994337081909,4.865342140197754,2.41391658782959,0.7738208174705505,0.8892227411270142,0.7198113203048706,0.5882353186607361,0.0,2.108128786087036,0.0,0.0,5.147141456604004,0.0,0.0,1.0,0.0,0.0,1.0,13.0,1.0,1.0,0.0,0.1492350399494171,-5.407731533050537
NZIOLOIADHBHOD-UHFFFAOYSA-N,NZIOLOIADHBHOD,O=C(Nc1ccccc1)Oc1cccc(Br)c1,geom_drugs,True,batch3,-4.28046178817749,0.3619331419467926,1.3138439655303955,2.292921304702759,3.3685402870178223,0.7711541056632996,0.9928296208381652,0.7935730814933777,0.7058823704719543,0.0,2.1949033737182617,0.0,0.020928906276822,2.5608534812927246,0.0,0.0463585443794727,0.7256508469581604,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1963374763727188,-4.28046178817749
NZLVRVYNQYGMAB-UHFFFAOYSA-O,NZLVRVYNQYGMAB,C[NH+]1CCC(=C2c3ccccc3Sc3ccccc32)CC1,geom_drugs,True,batch3,-4.631370544433594,0.2853651344776153,4.321488857269287,5.125265598297119,1.841030716896057,0.9993404746055604,1.0,0.927359104156494,0.4285714328289032,0.0,2.311156749725342,0.0,0.0657437816262245,1.5060056447982788,0.7177851796150208,0.1347160637378692,1.0,0.0,0.0,5.0,21.0,1.0,1.0,0.0,0.1745108067989349,-4.631370544433594
NZOXBWNGOPAGPD-UHFFFAOYSA-N,NZOXBWNGOPAGPD,O=C(NCc1ccccc1)c1ccc(F)c(F)c1,geom_drugs,True,batch3,-5.884748458862305,0.3577325940132141,1.8809436559677124,3.2659826278686523,2.315230131149292,0.7668530344963074,1.0,1.0,0.7777777910232544,0.0,2.3044533729553223,0.0,0.0,3.4745047092437744,0.0,0.0,0.634331464767456,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1441072225570678,-5.884748458862305
NZWXOWUIMBDPNR-UHFFFAOYSA-N,NZWXOWUIMBDPNR,O=C(c1ccc(Cl)cc1)N1CCN=C1c1ccccc1,geom_drugs,True,batch3,-6.065517902374268,0.2872741222381592,1.5956308841705322,3.0614163875579834,2.7001519203186035,0.8936487436294556,1.0,1.0,0.949999988079071,1.0,1.816657304763794,0.0,0.0396477542817592,4.319732666015625,0.2986547946929931,0.1084871515631675,1.0,0.0,0.0,13.0,25.0,3.0,0.0,0.0,0.6734686493873596,-6.065517902374268
OAAVWHUTJIJKOU-UHFFFAOYSA-N,OAAVWHUTJIJKOU,COc1cccc(C(=O)Nc2ccccc2)c1,geom_drugs,True,batch3,-5.36305046081543,0.3631846606731415,1.006359338760376,2.604562759399414,3.054265260696411,0.7600573301315308,1.0,1.0,0.8823529481887817,0.0,2.27148175239563,0.0,0.0,2.665167808532715,0.0,0.0,0.3782621622085571,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.1621975749731063,-5.36305046081543
OANXXTMLJZRREF-UHFFFAOYSA-N,OANXXTMLJZRREF,O=C(Nc1ccc2c(c1)CCC2)C1CCCO1,geom_drugs,True,batch3,-5.94720458984375,0.3317431509494781,2.002927303314209,3.161771535873413,2.048006296157837,0.7872688174247742,1.0,0.9711086750030518,0.7058823704719543,1.0,1.874314308166504,0.0,0.0,4.049513816833496,0.4290793538093567,0.0,0.3454089760780334,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.1870938092470169,-5.94720458984375
OATPKXFBVODQMQ-UHFFFAOYSA-N,OATPKXFBVODQMQ,COc1ccccc1N1CC(C)C(=O)NC1=S,geom_drugs,True,batch3,-6.6723833084106445,0.337037980556488,1.1621904373168943,2.389959812164306,2.915802240371704,0.7934910655021667,1.0,1.0,0.9411764740943908,0.0,2.137596368789673,0.0,0.0,4.32245683670044,0.3749332427978515,0.0,0.7994913458824158,0.0,0.0,8.0,21.0,4.0,3.0,0.0,0.4995116591453552,-6.6723833084106445
OBMLHUPNRURLOK-XGRAFVIBSA-N,OBMLHUPNRURLOK,C[C@]12C[C@H]3S[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,geom_drugs,True,batch3,-6.259474277496338,0.250964492559433,2.5316386222839355,3.802726984024048,2.517211437225342,1.0899498462677002,1.0,1.0,0.761904776096344,0.0,2.166744470596313,0.0,0.0,1.7733347415924072,0.962222158908844,0.0,1.0,1.0,0.9541438221931458,11.0,37.0,1.0,1.0,0.0,0.1557500064373016,-6.259474277496338
OBQJVYAELQGLJJ-UHFFFAOYSA-N,OBQJVYAELQGLJJ,O=C(NC(=S)Nc1ccccc1)c1cccs1,geom_drugs,True,batch3,-5.3766279220581055,0.3393102884292602,1.7720407247543335,2.771913528442383,3.180347681045532,0.77749103307724,1.0,0.6201061010360718,0.7058823704719543,1.0,2.091266393661499,0.0,0.0,1.108503341674805,0.7706807851791382,0.0,1.0,0.0,0.0,1.0,11.0,3.0,2.0,0.0,0.1805396825075149,-5.3766279220581055
OBRGWSMLHPWHSI-UHFFFAOYSA-N,OBRGWSMLHPWHSI,Oc1cccc2ccc(N3CCOCC3)nc12,geom_drugs,True,batch3,-5.874258995056152,0.3627959191799164,2.9982781410217285,4.065789699554443,2.2337090969085693,0.7481576800346375,1.0,0.9232904314994812,0.7058823704719543,1.0,1.9478791952133176,0.0,0.0,5.76667070388794,0.0,0.0,0.2870090305805206,0.0,0.0,6.0,19.0,3.0,3.0,0.0,0.1318217515945434,-5.874258995056152
OBUPQLXMXQOBOC-UHFFFAOYSA-N,OBUPQLXMXQOBOC,CCCn1c2c(c(=N)c3c1CCC3)CCCC2,geom_drugs,True,batch3,-4.353475570678711,0.2451898008584976,4.744880199432373,5.187497138977051,1.286951184272766,0.8494049906730652,0.81131911277771,0.7498234510421753,0.4705882370471954,1.0,1.7414453029632568,0.0,0.0047981953248381,6.521106243133545,0.0,0.1512333005666732,0.6018877625465393,0.0,0.0,4.0,16.0,1.0,0.0,0.0,0.233672946691513,-4.353475570678711
OBZDBNGLRZQMKD-UHFFFAOYSA-N,OBZDBNGLRZQMKD,Cc1ccc(C2NC(=S)NC3=C2N2CCC3CC2)cc1,geom_drugs,True,batch3,-5.870815753936768,0.2455018758773803,3.884299516677856,3.1614878177642822,1.7801090478897097,0.9380071759223938,0.9588425755500792,0.8973469734191895,0.5,1.0,1.801737904548645,0.0,0.0,5.839141845703125,0.3918519616127014,0.0,0.2830350697040558,0.0,0.0,6.0,18.0,1.0,2.0,0.0,0.1383434683084488,-5.870815753936768
OCBZOEJCKOSZOR-UHFFFAOYSA-N,OCBZOEJCKOSZOR,O=C(Nc1cnccn1)Nc1ccccc1Cl,geom_drugs,True,batch3,-5.734091758728027,0.3938275277614593,2.372060775756836,3.2095067501068115,1.7284331321716309,0.7334193587303162,1.0,0.7814270853996277,0.7647058963775635,1.0,1.7886931896209717,0.0,0.0425967052578926,3.2293825149536133,0.4924513399600982,0.0426058992743492,0.457666665315628,0.0,0.0,7.0,13.0,4.0,1.0,0.0921333357691764,0.2300832420587539,-5.734091758728027
OCCFEBWVHBNQGE-UHFFFAOYSA-N,OCCFEBWVHBNQGE,Cn1nc(C(=O)NC(C)(C)C)c2ccccc21,geom_drugs,True,batch3,-4.719059944152832,0.3302215039730072,2.7686846256256104,3.4516139030456543,1.6624864339828491,0.802752673625946,1.0,0.8454599976539612,0.7647058963775635,0.0,2.244534730911255,0.0,0.0,4.1460161209106445,0.4192087054252624,0.0,0.7720921039581299,0.0,0.0,9.0,15.0,4.0,1.0,0.0,0.2052579373121261,-4.719059944152832
OCHXQKDWNREAJT-UHFFFAOYSA-N,OCHXQKDWNREAJT,Cc1ccc(C(=O)c2cc(Br)ccc2N)cc1,geom_drugs,True,batch3,-5.70721960067749,0.3336528837680816,0.3267942368984222,1.7477214336395264,3.2714180946350098,0.7980501651763916,1.0,1.0,0.8823529481887817,0.0,2.2666165828704834,0.0,0.0,1.2993645668029783,0.6681002974510193,0.0,1.0,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1629344075918197,-5.70721960067749
OCJSLYFNHADSHA-UHFFFAOYSA-N,OCJSLYFNHADSHA,Nc1nc(=S)[nH]c2c1C1(CCCC1)Cc1ccccc1-2,geom_drugs,True,batch3,-5.555483818054199,0.2177245616912841,4.704451560974121,4.993308544158936,1.127432942390442,0.9124587774276732,0.8195165395736694,0.8195165395736694,0.449999988079071,1.0,1.85157322883606,0.0,0.0,5.495917320251465,0.5680448412895203,0.0,0.5721298456192017,0.0,0.0,1.0,14.0,0.0,1.0,0.0,0.1810015887022018,-5.555483818054199
OCLCPTGVDIVQKO-UHFFFAOYSA-N,OCLCPTGVDIVQKO,CN1CCCCc2c1nc1c(c2N)CCCC1,geom_drugs,True,batch3,-6.934966087341309,0.3705883026123047,3.153837919235229,2.436675310134888,2.2065019607543945,0.829132616519928,1.0,1.0,0.7058823704719543,1.0,1.87741219997406,0.0,0.1518001705408096,3.6921136379241934,0.3654963076114654,0.1612746715545654,0.472184807062149,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.4809677302837372,-6.934966087341309
ODBXCYFSKSAVDY-UHFFFAOYSA-O,ODBXCYFSKSAVDY,CC1C(=O)CC(c2ccco2)[NH2+]C1c1ccco1,geom_drugs,True,batch3,-5.261288642883301,0.3132997751235962,3.9794883728027344,4.828038692474365,1.5891810655593872,0.8125304579734802,1.0,0.8973469734191895,0.6111111044883728,1.0,1.769299864768982,0.0,0.0,4.603730201721191,0.4786573946475982,0.0,0.6359955072402954,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1511872559785843,-5.261288642883301
ODBZGVNPNRYIIU-UHFFFAOYSA-N,ODBZGVNPNRYIIU,CC(=O)Nc1cc(-c2ccccc2)ccc1O,geom_drugs,True,batch3,-6.488644599914551,0.3597815632820129,2.560504913330078,3.679380416870117,1.9825668334960933,0.7518852949142456,1.0,1.0,0.7647058963775635,1.0,1.783362627029419,0.0,0.0,6.5237650871276855,0.2592865526676178,0.0,0.8634055256843567,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.1264556050300598,-6.488644599914551
ODCHTCODQLEAGG-UHFFFAOYSA-N,ODCHTCODQLEAGG,CCC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21,geom_drugs,True,batch3,-5.474750518798828,0.2311838865280151,4.383193016052246,4.591746807098389,1.1103297472000122,0.8771039247512817,0.8195165395736694,0.8195165395736694,0.4736842215061188,1.0,1.9163377285003664,0.0,0.0,6.379965782165527,0.3734333515167236,0.0,0.6604407429695129,0.0,0.0,2.0,14.0,0.0,1.0,0.0,0.1365236043930053,-5.474750518798828
ODDHBYXHXZCAGQ-UHFFFAOYSA-N,ODDHBYXHXZCAGQ,COC(=O)c1ccccc1Nc1ccccc1,geom_drugs,True,batch3,-4.601032257080078,0.3489354252815246,3.6042001247406006,2.819664478302002,1.3885349035263062,0.75827956199646,0.9069556593894958,0.8195165395736694,0.5882353186607361,0.0,2.104836225509644,0.0,0.0168431978672742,5.225579261779785,0.6623179316520691,0.0469784922897815,0.4120371341705322,0.0,0.0,4.0,14.0,1.0,2.0,0.0,0.1539144217967987,-4.601032257080078
ODNMTXWVAZKNSM-UHFFFAOYSA-N,ODNMTXWVAZKNSM,N#Cc1c(N)nc2c(c1-c1ccc(F)cc1)CCC2,geom_drugs,True,batch3,-4.270914077758789,0.2254197895526886,5.212435722351074,5.488114833831787,1.0624765157699585,0.8084301352500916,0.5970152020454407,0.5970152020454407,0.3684210479259491,0.0,2.457340717315674,0.0,0.0,8.338749885559082,0.3953249156475067,0.0,0.620128870010376,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.132920354604721,-4.270914077758789
ODQWQRRAPPTVAG-BOPFTXTBSA-O,ODQWQRRAPPTVAG,C[NH+](C)CC/C=C1/c2ccccc2COc2ccccc21,geom_drugs,True,batch3,-4.71113920211792,0.2581872940063476,3.758169889450073,4.394736289978027,1.686072826385498,1.0007168054580688,1.0,1.0,0.5714285969734192,0.0,2.1561782360076904,0.0,0.0056591276079416,6.344332218170166,0.0,0.1340379565954208,0.3046604990959167,0.0,0.0,3.0,19.0,1.0,1.0,0.0,0.112230934202671,-4.71113920211792
ODQWQRRAPPTVAG-GZTJUZNOSA-O,ODQWQRRAPPTVAG,C[NH+](C)CC/C=C1\c2ccccc2COc2ccccc21,geom_drugs,True,batch3,-5.04063081741333,0.273237019777298,3.907495260238648,4.492266178131104,1.705519437789917,1.002896070480347,1.0,0.9929835200309752,0.5714285969734192,1.0,1.7749532461166382,0.0,0.0618036054074764,4.865890026092529,0.6219159960746765,0.1236875876784324,1.0,0.0,0.0,4.0,17.0,1.0,2.0,0.0,0.1387424170970916,-5.04063081741333
ODQWQRRAPPTVAG-UHFFFAOYSA-O,ODQWQRRAPPTVAG,C[NH+](C)CCC=C1c2ccccc2COc2ccccc21,geom_drugs,True,batch3,-4.71113920211792,0.2582393586635589,3.758169889450073,4.394736289978027,1.686072826385498,1.0002007484436035,1.0,1.0,0.5714285969734192,0.0,2.1561782360076904,0.0,0.0056591276079416,6.344332218170166,0.0,0.1340379565954208,0.3046604990959167,0.0,0.0,3.0,19.0,1.0,1.0,0.0,0.112230934202671,-4.71113920211792
ODRWNMOVHUSDRV-DHDCSXOGSA-O,ODRWNMOVHUSDRV,[NH3+]CC/C=C1/c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,-5.176712989807129,0.2240670919418335,4.581228733062744,4.4816741943359375,0.6506519913673401,0.913175642490387,0.8454599976539612,0.8454599976539612,0.4736842215061188,1.0,1.908199906349182,0.0,0.0001849424152169,8.098692893981934,0.1159375756978988,0.1491175889968872,0.9250758290290833,0.0,0.0,1.0,15.0,0.0,0.0,0.0,0.1850532293319702,-5.176712989807129
ODXHPSVOSUKGKP-UHFFFAOYSA-O,ODXHPSVOSUKGKP,Fc1ccc(CNC2C[NH+]3CCC2CC3)cc1,geom_drugs,True,batch3,-6.406866550445557,0.360416442155838,1.4030733108520508,1.3403425216674805,2.8093037605285645,0.8221362233161926,1.0,1.0,0.9411764740943908,2.0,2.00739860534668,0.0,0.1413594931364059,3.770984649658203,0.5544144511222839,0.1533636748790741,0.410927414894104,1.0,0.4339443445205688,12.0,26.0,2.0,2.0,0.0,0.1901185512542724,-6.406866550445557
ODXYTAROUUKKPM-UHFFFAOYSA-N,ODXYTAROUUKKPM,NC(=O)NC(c1ccccc1)c1ccccc1F,geom_drugs,True,batch3,-5.898429393768311,0.3273348212242126,3.4592974185943604,2.51667857170105,1.578511118888855,0.792229413986206,0.9576265215873718,0.8701874017715454,0.6111111044883728,1.0,1.7775317430496216,0.0,0.0220975112169981,4.803857803344727,0.5863620042800903,0.0420372039079666,0.0461719185113906,0.0,0.0,4.0,16.0,1.0,2.0,0.0,0.2089108377695083,-5.898429393768311
OEORBNXVHHAFKX-UHFFFAOYSA-O,OEORBNXVHHAFKX,Cc1ccccc1C[NH+]1C2=NCCN2c2ccccc21,geom_drugs,True,batch3,-6.382767200469971,0.2669909298419952,3.572112560272217,4.6787309646606445,2.196762561798096,0.905462384223938,1.0,0.9970521926879884,0.550000011920929,1.0,1.7227030992507937,0.0,0.0040929024107754,5.8687744140625,0.1523621827363968,0.0485692583024501,0.4126988351345062,0.0,0.0,6.0,20.0,1.0,0.0,0.0,0.1856431812047958,-6.382767200469971
OEPQOSURCWPFOJ-UHFFFAOYSA-N,OEPQOSURCWPFOJ,O=C(Nc1ccccc1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-5.235637664794922,0.3427917659282684,1.740212082862854,2.797621726989746,2.9280409812927246,0.7862939238548279,1.0,1.0,0.7894737124443054,0.0,2.355088233947754,0.0,0.0006736034411005,6.145129680633545,0.2944154739379883,0.0117809111252427,0.7209492921829224,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1665258705615997,-5.235637664794922
OEQRGGLRXZNHAJ-UHFFFAOYSA-N,OEQRGGLRXZNHAJ,Cc1ccc2nc(C)cc(OCC(=O)O)c2c1,geom_drugs,True,batch3,-4.870055198669434,0.3816983103752136,3.253572940826416,4.023706912994385,1.7089709043502808,0.7540071606636047,1.0,0.8932783007621765,0.7058823704719543,1.0,1.8482807874679563,0.0,0.052515659481287,4.4717888832092285,0.0582510828971862,0.1573732495307922,0.2817110121250152,0.0,0.0,6.0,16.0,2.0,2.0,0.0,0.2350770831108093,-4.870055198669434
OERHYLCKDCINNT-UHFFFAOYSA-N,OERHYLCKDCINNT,ONC(=Nc1ccccc1Cl)c1ccccc1Cl,geom_drugs,True,batch3,-5.864830017089844,0.3200029134750366,2.6068129539489746,3.051076889038086,1.600154161453247,0.8235125541687012,1.0,0.9548940062522888,0.7777777910232544,1.0,1.7929741144180298,0.0,0.0313391759991645,5.262532711029053,0.0,0.1815491318702697,0.8004950284957886,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1284490972757339,-5.864830017089844
OEZYZXPAGAUGSX-UHFFFAOYSA-N,OEZYZXPAGAUGSX,CC1(C)CCCC2=C1CC1C(=O)N(N)C(=O)C1C2,geom_drugs,True,batch3,-6.806200981140137,0.2973659634590149,2.9160914421081543,2.1589245796203613,2.11797833442688,0.8545950055122375,1.0,0.8195165395736694,0.7222222089767456,0.0,2.3240280151367188,0.0,0.0,1.8783297538757324,0.3051688075065613,0.0,0.7763673663139343,0.0,0.0,5.0,15.0,4.0,0.0,0.0566666685044765,0.1338282823562622,-6.806200981140137
OFKWMESPTPUKLE-UHFFFAOYSA-N,OFKWMESPTPUKLE,Cc1cc(=O)[nH]c2c1c(C)nn2C1CCCCC1,geom_drugs,True,batch3,-5.788569927215576,0.2929599583148956,3.686173439025879,2.714328050613404,1.0745010375976562,0.844530463218689,1.0,0.949233889579773,0.6111111044883728,1.0,1.915150165557861,0.0,0.0,5.393311500549316,0.7302666306495667,0.0,0.3096314668655395,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.150368645787239,-5.788569927215576
OFUVWSAHCAVDLR-UHFFFAOYSA-N,OFUVWSAHCAVDLR,Cc1cccc2c3c([nH]c12)C(=O)CC(C)(C)S3,geom_drugs,True,batch3,-7.232471942901611,0.3221805393695831,2.280249834060669,1.7605290412902832,2.4493513107299805,0.8000573515892029,1.0,1.0,0.8235294222831726,1.0,1.9151599407196045,0.0,0.0,1.7776522636413574,0.3973450064659118,0.0,0.7034297585487366,1.0,0.4333022832870483,6.0,20.0,2.0,1.0,0.0,0.1477272510528564,-7.232471942901611
OGEDULZTCTXLCY-UHFFFAOYSA-O,OGEDULZTCTXLCY,c1ccc(N2CCCCC2)c([NH2+]C2=NCCC2)c1,geom_drugs,True,batch3,-5.229207992553711,0.3018030822277069,3.863884449005127,4.7017598152160645,1.6421043872833252,0.8805161118507385,1.0,0.8754721879959106,0.5555555820465088,1.0,2.069472312927246,0.0,0.060003038495779,5.2552924156188965,0.4307852685451507,0.1725094467401504,1.0,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1290834844112396,-5.229207992553711
OGGSISPUIALFIX-UHFFFAOYSA-N,OGGSISPUIALFIX,O=C(Nc1ccccc1C(F)(F)F)N1CCCCCC1,geom_drugs,True,batch3,-5.628350257873535,0.2940814197063446,2.902947187423706,2.3722169399261475,2.325233459472656,0.8857921361923218,1.0,1.0,0.6499999761581421,0.0,2.125042676925659,0.0,0.0255897603929042,3.2800450325012207,0.4908830225467682,0.0256307832896709,0.621646523475647,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.1261769384145736,-5.628350257873535
OGPBLZDHOJMBPT-UHFFFAOYSA-N,OGPBLZDHOJMBPT,Cc1ccc(-c2ccccc2NC(=O)CCl)o1,geom_drugs,True,batch3,-4.975947380065918,0.3169058263301849,3.924088954925537,4.7469258308410645,2.06551456451416,0.7746236324310303,0.9013687372207642,0.8195165395736694,0.5882353186607361,1.0,2.042430877685547,0.0,0.0,6.97138786315918,0.1145051047205925,0.0,0.7022262811660767,0.0,0.0,2.0,15.0,1.0,1.0,0.0,0.1558820605278015,-4.975947380065918
OGVRZBLIJMLYFQ-UHFFFAOYSA-N,OGVRZBLIJMLYFQ,Cc1cc(C)c2c(c1)NC(C(=O)O)C1CC=CC21,geom_drugs,True,batch3,-5.7502522468566895,0.3037611544132232,2.7185475826263428,4.0517578125,2.386111259460449,0.8268100619316101,1.0,0.94516521692276,0.7222222089767456,1.0,1.7582428455352783,0.0,0.0,5.312180042266846,0.0,0.0,0.3948840498924255,0.0,0.0,6.0,18.0,3.0,3.0,0.0,0.3578759133815765,-5.7502522468566895
OHZVZCBIKHMPBE-UHFFFAOYSA-N,OHZVZCBIKHMPBE,CCN1CNC(=S)N(C(C)c2ccccc2)C1,geom_drugs,True,batch3,-6.749407768249512,0.2966777086257934,0.6166035532951355,2.2969512939453125,3.136023759841919,0.8558853268623352,1.0,1.0,1.0,0.0,2.276053667068481,0.0,0.0,2.514686346054077,0.0,0.0,0.712971568107605,0.0,0.0,5.0,29.0,3.0,2.0,0.0,0.1497929841279983,-6.749407768249512
OIADGIDTZVRINS-UHFFFAOYSA-N,OIADGIDTZVRINS,Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(N)n1,geom_drugs,True,batch3,-4.681262493133545,0.3120774030685425,4.035107612609863,4.3066911697387695,1.204638957977295,0.763727605342865,0.8073705434799194,0.8073705434799194,0.529411792755127,0.0,2.308449506759644,0.0,0.0,7.717329978942871,0.3412821292877197,0.0,0.8056928515434265,0.0,0.0,3.0,14.0,0.0,0.0,0.0,0.1113127693533897,-4.681262493133545
OIAFDYISGAVWKU-UHFFFAOYSA-N,OIAFDYISGAVWKU,O=C(Nc1cccc2ccccc12)C1CCCC1,geom_drugs,True,batch3,-5.097461223602295,0.3092857599258423,3.3452486991882324,2.5225038528442383,1.965014934539795,0.8310537338256836,0.9928765296936036,0.8495286703109741,0.5555555820465088,0.0,2.1825063228607178,0.0,0.0,1.8373044729232788,0.5097086429595947,0.0,0.5034133195877075,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1402527093887329,-5.097461223602295
OIGHTPDWPMLMGT-UHFFFAOYSA-N,OIGHTPDWPMLMGT,c1cc2c3c(c1)c1c(n3CCNC2)CCCC1,geom_drugs,True,batch3,-4.999457359313965,0.3127096891403198,4.79421854019165,5.270079135894775,1.3582326173782349,0.7877275943756104,0.885080873966217,0.8235852122306824,0.529411792755127,0.0,2.210524082183838,0.0,0.0001031364881782,8.32874584197998,0.2181407809257507,0.1480356156826019,0.1922257542610168,0.0,0.0,2.0,17.0,1.0,0.0,0.0,0.1416347324848175,-4.999457359313965
OIPTXZUUEKDUPJ-UHFFFAOYSA-N,OIPTXZUUEKDUPJ,CC1=CC(C)(C)NC(=S)N1c1ccc2ccccc2c1,geom_drugs,True,batch3,-5.498903751373291,0.258911520242691,4.250946044921875,4.275250911712647,0.7379098534584045,0.9471827745437622,0.9807174205780028,0.9192217588424684,0.550000011920929,0.0,2.1886703968048096,0.0,0.0,6.426270961761475,0.2642185091972351,0.0,0.4110612273216247,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.180742859840393,-5.498903751373291
OIUJVUKXAYFBLI-UHFFFAOYSA-N,OIUJVUKXAYFBLI,Cc1ccc2c(c1)NC(=O)c1cccnc1N2,geom_drugs,True,batch3,-5.958356857299805,0.3898922502994537,3.333614110946656,4.058466911315918,1.8572009801864624,0.7139211297035217,1.0,0.8932783007621765,0.7058823704719543,1.0,1.87394654750824,0.0,0.0,4.392298698425293,0.4779428243637085,0.0,0.6241086721420288,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.215637668967247,-5.958356857299805
OIWKXHXUKUSKTC-UHFFFAOYSA-N,OIWKXHXUKUSKTC,Cn1nccc1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-4.885601997375488,0.3479239642620086,2.777695894241333,4.098415851593018,2.1408185958862305,0.7792974710464478,1.0,0.8454599976539612,0.6842105388641357,0.0,2.3636016845703125,0.0,5.763301669503562e-05,7.513750076293945,0.0457230694591999,0.0120805632323026,0.3941368460655212,0.0,0.0,5.0,15.0,4.0,1.0,0.0,0.1134950146079063,-4.885601997375488
OJKWWSCIPGARHQ-UHFFFAOYSA-N,OJKWWSCIPGARHQ,CC(=O)N1c2ccccc2C2(O)N=C(C)SC12,geom_drugs,True,batch3,-4.79496431350708,0.261794775724411,4.744656085968018,5.58130407333374,1.8538514375686648,0.7585949897766113,0.6297279596328735,0.3988208770751953,0.4117647111415863,1.0,2.0974695682525635,0.0,0.0,6.486459732055664,0.2327137291431427,0.0,0.7676479816436768,0.0,0.0,2.0,7.0,2.0,1.0,0.0,0.1706061512231826,-4.79496431350708
OJXDNSYFROETQC-UHFFFAOYSA-N,OJXDNSYFROETQC,S=C1NCCc2ccc(Cl)cc2C1c1ccccc1,geom_drugs,True,batch3,-4.226838111877441,0.1791658997535705,4.904681205749512,5.32029390335083,1.0194019079208374,0.8996989130973816,0.6079601049423218,0.6079601049423218,0.3684210479259491,0.0,2.3016669750213623,0.0,0.0,7.473099231719971,0.328387588262558,0.0,0.5452550649642944,0.0,0.0,1.0,10.0,0.0,0.0,0.0,0.1618575304746627,-4.226838111877441
OJYFWMRPMRXROS-UHFFFAOYSA-N,OJYFWMRPMRXROS,CN(C)NC(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-4.998333930969238,0.3564552068710327,3.631422281265259,2.943009376525879,1.5128871202468872,0.7688602209091187,1.0,0.7238799929618835,0.6470588445663452,0.0,2.1812031269073486,0.0,0.0007195709622465,6.552049160003662,0.4450628161430359,0.0119407624006271,0.3829118907451629,0.0,0.0,9.0,15.0,3.0,1.0,0.0,0.1952116787433624,-4.998333930969238
OJYHXHANFBNVHK-UHFFFAOYSA-N,OJYHXHANFBNVHK,CN1/C(=C/c2cccc[n+]2C)Sc2ccccc21,geom_drugs,True,batch3,-6.938558101654053,0.3045422732830047,1.3882441520690918,1.0075427293777466,2.6310155391693115,0.8418064713478088,1.0,1.0,0.8333333134651184,0.0,2.226611614227295,0.0,0.0,2.726050853729248,0.7397684454917908,0.0,0.8348643779754639,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1274290382862091,-6.938558101654053
OKDLAMMIKZVDRP-UHFFFAOYSA-N,OKDLAMMIKZVDRP,O=C1C2CCN(CC2)C1Cc1ccccc1O,geom_drugs,True,batch3,-6.797028064727783,0.3345163762569427,1.5838441848754885,3.035099744796753,2.572973728179932,0.7836559414863586,1.0,1.0,0.9411764740943908,1.0,1.8720996379852293,0.0,0.0,4.312699794769287,0.5050957202911377,0.0,1.0,0.0,0.0,7.0,26.0,3.0,1.0,0.0,0.109348639845848,-6.797028064727783
OLBPRIYBUPDMBA-UHFFFAOYSA-N,OLBPRIYBUPDMBA,FC(F)(F)c1ccccc1NC1=NCCCS1,geom_drugs,True,batch3,-4.818126678466797,0.3638367652893066,3.414015054702759,2.7121143341064453,1.5907013416290283,0.7419354915618896,0.9344305396080016,0.6979365348815918,0.5882353186607361,0.0,2.4417316913604736,0.0,0.0053500588983297,4.957657337188721,0.6454659700393677,0.0115819443017244,0.2447269409894943,0.0,0.0,1.0,14.0,2.0,1.0,0.0,0.1248241290450096,-4.818126678466797
OLCPVIMTGKFYJC-UHFFFAOYSA-N,OLCPVIMTGKFYJC,Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3,geom_drugs,True,batch3,-5.11551570892334,0.3816810250282287,3.1051032543182373,4.054664611816406,1.984652638435364,0.7503369450569153,1.0,0.86733478307724,0.7647058963775635,0.0,2.1909124851226807,0.0,0.0236608237028121,4.878981113433838,0.3395270109176636,0.0478736422955989,0.7019510269165039,0.0,0.0,5.0,14.0,3.0,2.0,0.0,0.1145423650741577,-5.11551570892334
OLJPUMGNYIOTFM-UHFFFAOYSA-N,OLJPUMGNYIOTFM,O=C(Nc1ccncc1)c1c(Cl)cccc1Cl,geom_drugs,True,batch3,-4.210485458374023,0.307807445526123,3.799137592315674,3.453912734985352,0.6460692286491394,0.762064516544342,0.8249495625495911,0.6201061010360718,0.5882353186607361,1.0,1.8010597229003906,0.0,0.0,4.200973033905029,0.432120531797409,0.0,0.3445102572441101,0.0,0.0,5.0,11.0,3.0,1.0,0.0,0.1204787790775299,-4.210485458374023
OLRCZDCIVGHZRA-UHFFFAOYSA-N,OLRCZDCIVGHZRA,Cc1cc(C2(O)C(=O)Nc3ccccc32)ccc1F,geom_drugs,True,batch3,-5.9033613204956055,0.2999866902828216,4.285851001739502,3.110038995742798,0.4357432425022125,0.8040716648101807,0.962864339351654,0.7935730814933777,0.5789473652839661,2.0,1.8354426622390747,0.0,0.0,3.7944626808166495,0.6077920794487,0.0,0.36700639128685,0.0,0.0,6.0,14.0,2.0,2.0,0.0,0.1286701709032058,-5.9033613204956055
OLVMPYGFMSAMBB-UHFFFAOYSA-N,OLVMPYGFMSAMBB,Cc1ccc(C(=O)c2cccc(N)c2)cc1C,geom_drugs,True,batch3,-7.196488380432129,0.3294764161109924,0.4079329967498779,2.1146044731140137,3.1515767574310303,0.7902508974075317,1.0,1.0,0.9411764740943908,1.0,1.855147123336792,0.0,0.0,2.9585511684417725,0.0,0.0,0.6362197995185852,0.0,0.0,1.0,21.0,2.0,1.0,0.0,0.1997029483318328,-7.196488380432129
OLYCVQORVZMRKY-UHFFFAOYSA-N,OLYCVQORVZMRKY,O=C(Nc1ccc(F)cc1F)N1CCCCCC1,geom_drugs,True,batch3,-6.333752155303955,0.3339701294898987,0.3989464938640594,1.77824604511261,3.2674243450164795,0.8107813596725464,1.0,1.0,1.0,0.0,2.2589120864868164,0.0,0.021009661257267,1.5101531744003296,0.550115704536438,0.042900264263153,0.7591072916984558,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.1503352671861648,-6.333752155303955
OMCKFLDQQYNNMS-UHFFFAOYSA-O,OMCKFLDQQYNNMS,Clc1ccc(CN2C3=NCC[NH+]3c3ccccc32)cc1Cl,geom_drugs,True,batch3,-6.076660633087158,0.2532300353050232,3.845147132873535,5.026927471160889,2.312333583831787,0.953863799571991,1.0,0.9946349859237672,0.5714285969734192,1.0,1.984033226966858,0.0,0.0019005757058039,6.4025163650512695,0.1236391589045524,0.0493694432079792,0.1499957591295242,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.1439346671104431,-6.076660633087158
OMNLPRSJMBPUKQ-UHFFFAOYSA-N,OMNLPRSJMBPUKQ,CC(=O)C1=C(O)C(=O)N(C)C1c1ccccc1F,geom_drugs,True,batch3,-2.938173532485962,0.2491486221551895,4.931203365325928,4.073561191558838,1.1621854305267334,0.7767454981803894,0.5970152020454407,0.5970152020454407,0.3888888955116272,0.0,2.2689220905303955,0.0,0.0,7.727708339691162,0.4554437696933746,0.0,0.4692631363868713,0.0,0.0,5.0,10.0,0.0,1.0,0.0,0.2145546674728393,-2.938173532485962
OMPJSXOWKKYUGP-UHFFFAOYSA-N,OMPJSXOWKKYUGP,c1cncc(CNc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch3,-5.861414909362793,0.3754597306251526,2.001984119415283,3.357905864715576,2.2736494541168213,0.7324157953262329,1.0,0.9929835200309752,0.8235294222831726,1.0,1.833886861801148,0.0,0.0,2.19620418548584,0.6351296305656433,0.0,0.7806462645530701,0.0,0.0,2.0,17.0,3.0,3.0,0.0,0.1243396401405334,-5.861414909362793
OMYRTCMROMLKSB-UHFFFAOYSA-N,OMYRTCMROMLKSB,FC(F)(F)c1ccc2c(c1)N1CCCC1CN2,geom_drugs,True,batch3,-6.766986846923828,0.3909605145454407,2.5518414974212646,1.9485551118850708,2.6297786235809326,0.728085994720459,1.0,1.0,0.7647058963775635,0.0,2.120468616485596,0.0,0.0045836241915822,5.1842474937438965,0.509455680847168,0.0122656105086207,0.3331533074378967,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.1477328091859817,-6.766986846923828
ONIGLRRZBGAFPB-UHFFFAOYSA-N,ONIGLRRZBGAFPB,CN1CCCN(C(=O)c2ccccc2Cl)CC1,geom_drugs,True,batch3,-7.68196439743042,0.3409375250339508,0.8735848665237427,1.4859100580215454,3.0952718257904053,0.833577036857605,1.0,1.0,0.9411764740943908,0.0,2.2306973934173584,0.0,0.0698696672916412,3.57214093208313,0.2239391952753067,0.1446621567010879,0.6365967392921448,0.0,0.0,12.0,26.0,3.0,2.0,0.0,0.1582488566637039,-7.68196439743042
ONMQNDJMGPVZQX-UHFFFAOYSA-N,ONMQNDJMGPVZQX,S=C(Nc1cccnc1)NC1CC2CCC1C2,geom_drugs,True,batch3,-5.753227710723877,0.3094612658023834,3.1697089672088623,4.067664623260498,2.2581000328063965,0.818150520324707,1.0,0.8754721879959106,0.6470588445663452,1.0,2.01956558227539,0.0,0.0,4.404889583587647,0.228149875998497,0.0,1.0,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.1511168479919433,-5.753227710723877
OOTIIPYEXYSBQL-UHFFFAOYSA-N,OOTIIPYEXYSBQL,CN1C2C(Br)CCCCN2c2ccc(F)cc2S1(=O)=O,geom_drugs,True,batch3,-3.913132667541504,0.1733303368091583,5.295764923095703,5.618376731872559,0.9763439893722534,0.9405878186225892,0.6325673460960388,0.5710717439651489,0.4000000059604645,0.0,2.276221513748169,0.0,0.0,6.663121223449707,0.1063077002763748,0.0,0.4968350529670715,0.0,0.0,1.0,10.0,1.0,1.0,0.0,0.1202562376856803,-3.913132667541504
OOVIZGURUZHVST-ZROIWOOFSA-N,OOVIZGURUZHVST,O=C1Nc2ccccc2O/C1=C\c1ccccc1Br,geom_drugs,True,batch3,-5.066464900970459,0.2589063942432403,3.791342258453369,3.408630609512329,2.7823173999786377,0.8334050178527832,0.8372156620025635,0.6938678622245789,0.5263158082962036,1.0,2.084317207336426,0.0,0.0,3.208414077758789,0.6786074042320251,0.0,0.6518805623054504,0.0,0.0,2.0,12.0,2.0,2.0,0.0,0.1152810603380203,-5.066464900970459
OOXZLDZAMPUCPU-UHFFFAOYSA-N,OOXZLDZAMPUCPU,O=C(Cc1ccccc1)Nc1ccc(Cl)cn1,geom_drugs,True,batch3,-5.846280097961426,0.3455379605293274,2.19714879989624,3.2805445194244385,2.206838607788086,0.7696057558059692,1.0,0.9192217588424684,0.7647058963775635,1.0,2.071913957595825,0.0,0.0,3.435343742370605,0.3765677809715271,0.0,0.8186894059181213,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1664861589670181,-5.846280097961426
OPBHNLKZFXNZLY-UHFFFAOYSA-N,OPBHNLKZFXNZLY,O=c1[nH][nH]c2nc(C(F)(F)F)cc(C(F)(F)F)c12,geom_drugs,True,batch3,-5.651419162750244,0.3574449419975281,4.065237045288086,4.623842239379883,1.4076448678970337,0.6403727531433105,0.6820220947265625,0.6205264925956726,0.5555555820465088,1.0,1.8944929838180544,0.0,0.0090090101584792,4.269015312194824,0.3093868494033813,0.0119882076978683,0.7624963521957397,0.0,0.0,0.0,10.0,1.0,1.0,0.0064166667871177,0.1883211284875869,-5.651419162750244
OPDVBRFXDTXMET-DQEYMECFSA-O,OPDVBRFXDTXMET,CN1CCc2c(c3c(n2C)CC[NH+](C)[C@H]3c2ccccc2F)[C@@H]1c1ccccc1F,geom_drugs,True,batch3,-3.349073648452759,0.1680820137262344,5.928757190704346,4.752684116363525,1.0081605911254885,1.3604013919830322,0.5970152020454407,0.5970152020454407,0.233333334326744,0.0,2.1898014545440674,0.0,0.0418393015861511,5.375556468963623,0.7262139320373535,0.1366055607795715,0.7959906458854675,0.0,0.0,5.0,11.0,0.0,1.0,0.0,0.1586044132709503,-3.349073648452759
OPECBHGHSFBITB-UHFFFAOYSA-N,OPECBHGHSFBITB,O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21,geom_drugs,True,batch3,-6.551760196685791,0.3323692083358764,1.0882705450057983,1.5186642408370972,2.664367437362671,0.7997992634773254,1.0,1.0,0.8421052694320679,0.0,2.1817026138305664,0.0,0.0,2.933696746826172,0.0,0.0,0.497263640165329,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.100896380841732,-6.551760196685791
OPQKJTOYYQZONP-BGZVTZOUSA-N,OPQKJTOYYQZONP,CC(/C=C1\NC(=S)NC1=O)=C\c1ccccc1,geom_drugs,True,batch3,-5.996786117553711,0.3309661448001861,3.783705234527588,3.572666645050049,0.6175023913383484,0.7789247035980225,0.9711086750030518,0.9711086750030518,0.5882353186607361,1.0,2.064302682876587,0.0,0.0,6.74271821975708,0.3883589208126068,0.0,0.3849631547927856,0.0,0.0,6.0,19.0,0.0,2.0,0.0,0.1240537166595459,-5.996786117553711
OPZOHNKLBQDGKC-UHFFFAOYSA-N,OPZOHNKLBQDGKC,O=c1[nH]cnc2c1C1(CCCC1)Cc1ccccc1-2,geom_drugs,True,batch3,-4.252079963684082,0.232116624712944,4.949173450469971,4.233619689941406,1.6634438037872314,0.8349534273147583,0.6938678622245789,0.6938678622245789,0.4210526347160339,0.0,2.338794708251953,0.0,0.0,6.454295635223389,0.562721848487854,0.0,0.3342893719673157,0.0,0.0,3.0,11.0,0.0,0.0,0.0,0.1395067721605301,-4.252079963684082
OQAJXJSAWFWGSM-UHFFFAOYSA-N,OQAJXJSAWFWGSM,O=C(NC1CCCC1)c1csc2c1CCCC2,geom_drugs,True,batch3,-5.122337341308594,0.3043408095836639,3.182811737060547,2.566014289855957,2.314227819442749,0.8421505093574524,1.0,0.9232904314994812,0.6470588445663452,0.0,2.4658355712890625,0.0,0.0,1.841471195220948,0.6758695244789124,0.0,0.6218793988227844,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1371199190616607,-5.122337341308594
OQHBHRHNSIGOFY-UHFFFAOYSA-N,OQHBHRHNSIGOFY,O=C(Nc1ccon1)c1csc2c1CCCC2,geom_drugs,True,batch3,-4.500253677368164,0.3341151773929596,3.3025963306427,2.287327766418457,1.7997496128082275,0.7591684460639954,0.880858302116394,0.6201061010360718,0.6470588445663452,0.0,2.426417112350464,0.0,0.0,1.9790544509887693,0.7220089435577393,0.0,0.3876035511493683,1.0,0.6703660488128662,3.0,11.0,4.0,2.0,0.0,0.1377047151327133,-4.500253677368164
OQJMAILQCVBBBU-UHFFFAOYSA-N,OQJMAILQCVBBBU,CC1CCC2C(C1)c1sc(=O)[nH]c1SC2(C)C,geom_drugs,True,batch3,-2.5384843349456787,0.1607215851545334,6.599375247955322,6.379868984222412,-0.0640996769070625,0.8661505579948425,0.4766512811183929,0.4766512811183929,0.2352941185235977,0.0,2.191866636276245,0.0,0.0002698878524824,7.842853546142578,0.4917147755622864,0.0591024979948997,0.4026790559291839,0.0,0.0,3.0,11.0,0.0,0.0,0.0,1.0,-2.5384843349456787
OQLAAWHUAYKEBO-UHFFFAOYSA-N,OQLAAWHUAYKEBO,CC(=O)Nc1ccc2c(c1)CCc1ccccc1-2,geom_drugs,True,batch3,-5.737645149230957,0.3257215321063995,3.0106263160705566,4.052923202514648,1.9920250177383425,0.8090609312057495,1.0,0.9670400023460388,0.7222222089767456,0.0,2.3405508995056152,0.0,0.0,1.6553802490234375,0.5500250458717346,0.0,0.5232990384101868,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1196386888623237,-5.737645149230957
OQLXSWDCDYHJPM-UHFFFAOYSA-N,OQLXSWDCDYHJPM,Cc1ccc(C2=NC3(CCCC3)NC2=S)cc1,geom_drugs,True,batch3,-5.204530715942383,0.3074445724487304,3.767255067825317,2.776564121246338,1.903003811836243,0.8161720633506775,0.9465764760971068,0.7976417541503906,0.5882353186607361,0.0,2.1542367935180664,0.0,0.0,3.0830564498901367,0.5478560328483582,0.0,0.4428763389587402,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1830409169197082,-5.204530715942383
OQPXWXNHOKPRTE-UHFFFAOYSA-N,OQPXWXNHOKPRTE,Cc1ccc2cccc(NC(=O)C(F)(F)F)c2n1,geom_drugs,True,batch3,-4.926430702209473,0.3491594195365906,4.49657678604126,5.348876476287842,2.345181465148926,0.7281147241592407,0.8810122013092041,0.8195165395736694,0.5555555820465088,1.0,2.0442280769348145,0.0,6.927446520421654e-05,7.792210578918457,0.0,0.0269927233457565,0.2792673707008362,0.0,0.0,3.0,14.0,1.0,1.0,0.0,0.156603991985321,-4.926430702209473
OQVYNPXHJJKJCS-UHFFFAOYSA-N,OQVYNPXHJJKJCS,COc1ccccc1C(=O)Nc1cccnc1,geom_drugs,True,batch3,-5.183870315551758,0.3802462220191955,0.9831607341766356,2.5748302936553955,3.039560556411743,0.7389247417449951,1.0,1.0,0.8823529481887817,0.0,2.279435157775879,0.0,0.0,2.9522204399108887,0.0,0.0,0.5359663963317871,0.0,0.0,8.0,21.0,3.0,1.0,0.0,0.3199174702167511,-5.183870315551758
OQXXXDZZPGCHKC-UHFFFAOYSA-N,OQXXXDZZPGCHKC,CN1CCCCc2c1nc1ccccc1c2N,geom_drugs,True,batch3,-5.824425220489502,0.2841901481151581,4.36619758605957,5.143216609954834,1.6191188097000122,0.7860071659088135,0.807250440120697,0.6938678622245789,0.529411792755127,2.0,1.89398193359375,0.0,0.0214872062206268,5.278335094451904,0.1847013980150222,0.1265293061733245,0.8654360175132751,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1460108458995819,-5.824425220489502
OREIGNKBXRWGNP-UHFFFAOYSA-N,OREIGNKBXRWGNP,O=C1CC(c2cccc(F)c2)C2=C(CCCC2=O)N1,geom_drugs,True,batch3,-5.818018913269043,0.307069718837738,3.648587703704834,2.6749014854431152,1.8794078826904297,0.8217347860336304,1.0,1.0,0.6842105388641357,1.0,1.8884483575820925,0.0,0.0,4.207118988037109,0.5348712205886841,0.0,0.3946457207202911,0.0,0.0,8.0,20.0,2.0,1.0,0.0,0.2736694812774658,-5.818018913269043
ORJVQPIHKOARKV-OAHLLOKOSA-N,ORJVQPIHKOARKV,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2,geom_drugs,True,batch3,-4.108806133270264,0.1680520623922348,5.696086406707764,5.9516472816467285,0.963972806930542,1.0035555362701416,0.6460495591163635,0.6460495591163635,0.3181818127632141,0.0,2.253480195999145,0.0,0.00261783413589,7.184123992919922,0.3348075151443481,0.138470709323883,0.8314289450645447,0.0,0.0,1.0,11.0,0.0,1.0,0.0,0.2048891186714172,-4.108806133270264
ORPWCBBBYPPRIJ-UHFFFAOYSA-N,ORPWCBBBYPPRIJ,C=C1c2cc(C)c(C)cc2NC(=O)N1c1ccccc1,geom_drugs,True,batch3,-7.826301097869873,0.2844440937042236,1.4507615566253662,2.918324708938598,2.758573293685913,0.8915555477142334,1.0,1.0,0.8500000238418579,1.0,2.062051773071289,0.0,0.0315538980066776,2.0798275470733643,0.3218950033187866,0.0431807041168212,0.7393805384635925,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.1799926608800888,-7.826301097869873
ORVZFBOINIDDAY-UHFFFAOYSA-N,ORVZFBOINIDDAY,Cn1ccc(=NC=C(C#N)C#N)c2ccccc21,geom_drugs,True,batch3,-5.923886299133301,0.3769047558307647,3.220277547836304,2.460537910461426,0.9744502305984496,0.774681031703949,1.0,0.9970521926879884,0.6666666865348816,1.0,1.9689445495605469,0.0,0.0786361843347549,2.885305643081665,0.6695047616958618,0.0806073695421218,0.5985759496688843,0.0,0.0,6.0,19.0,2.0,1.0,0.0405833348631858,0.2345117479562759,-5.923886299133301
ORWIWDXDSPWMIL-UHFFFAOYSA-N,ORWIWDXDSPWMIL,CC(C)=Nc1ccccc1C1COC(=O)C1=N,geom_drugs,True,batch3,-4.655673503875732,0.3182903826236725,4.220037937164307,4.519720077514648,1.3271251916885376,0.7729606032371521,0.8550686836242676,0.7935730814933777,0.5882353186607361,0.0,2.1484215259552,0.0,0.0036588213406503,6.383089065551758,0.3863714635372162,0.0460696965456008,0.2509954571723938,1.0,0.4366697967052459,4.0,14.0,1.0,1.0,0.0104583334177732,0.2439472079277038,-4.655673503875732
OSDOXTSQSIHFHD-UHFFFAOYSA-N,OSDOXTSQSIHFHD,O=C1c2ccccc2C(O)N1Cc1cccs1,geom_drugs,True,batch3,-7.436685085296631,0.3698047399520874,0.271818995475769,1.7906529903411863,3.314982414245605,0.7518566250801086,1.0,1.0,1.0,0.0,2.1913864612579346,0.0,0.0,2.4296436309814453,0.0,0.0,0.8114303946495056,1.0,0.3618409633636474,4.0,21.0,3.0,2.0,0.0,0.1629996746778488,-7.436685085296631
OSHYRZXUHGNKMW-UHFFFAOYSA-N,OSHYRZXUHGNKMW,CCC1=NNc2cccc3c(OC)ccc1c23,geom_drugs,True,batch3,-3.800974845886232,0.2940469086170196,5.190451145172119,5.258233070373535,0.7599254846572876,0.755010724067688,0.747166097164154,0.598231315612793,0.4705882370471954,1.0,1.6569124460220337,0.0,0.0,4.862648963928223,0.0,0.0,0.944852888584137,0.0,0.0,3.0,11.0,2.0,0.0,0.0,0.1239302232861518,-3.800974845886232
OSIPNWACISSEHG-UHFFFAOYSA-N,OSIPNWACISSEHG,O=C(NC1CCCCC1)N1CCc2ccccc21,geom_drugs,True,batch3,-6.045025825500488,0.3051991164684295,1.263243317604065,2.612950801849365,2.9832587242126465,0.8571183085441589,1.0,1.0,0.8333333134651184,0.0,2.372720003128052,0.0,0.0203843116760253,2.947880983352661,0.0,0.0414216518402099,0.3541508018970489,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.2134358286857605,-6.045025825500488
OSNIVPSEQOLUPZ-UHFFFAOYSA-N,OSNIVPSEQOLUPZ,O=C(Nc1cc(Cl)cc(Cl)c1)c1cccnc1,geom_drugs,True,batch3,-4.803547382354736,0.3600967824459076,1.005892038345337,2.5567452907562256,2.8065969944000244,0.7638996243476868,1.0,1.0,0.8823529481887817,0.0,2.4411768913269043,0.0,0.0,2.366947650909424,0.0,0.0,0.7289503216743469,0.0,0.0,0.0,17.0,3.0,1.0,0.0,0.1295347213745117,-4.803547382354736
OSOJQURMIYYFAY-UHFFFAOYSA-N,OSOJQURMIYYFAY,Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1,geom_drugs,True,batch3,-5.162610054016113,0.3128977417945862,3.5722496509552,4.048646450042725,1.25116765499115,0.760430097579956,0.8280273675918579,0.7721186280250549,0.5789473652839661,1.0,1.814713954925537,0.0,0.0066807214170694,4.0284104347229,0.3755219578742981,0.0079311020672321,1.0,0.0,0.0,1.0,14.0,1.0,2.0,0.0,0.286884069442749,-5.162610054016113
OSSOJMYGLLFNEL-UHFFFAOYSA-N,OSSOJMYGLLFNEL,Cc1cccc(C)c1NC(=O)N1CC=CCC1,geom_drugs,True,batch3,-5.3816328048706055,0.3350085914134979,2.4230189323425293,2.030506134033203,2.715006351470948,0.8146236538887024,1.0,0.949233889579773,0.7058823704719543,0.0,2.175762891769409,0.0,0.0292241610586643,1.9784051179885864,0.4897526800632477,0.0424390658736228,0.6607851386070251,0.0,0.0,9.0,20.0,3.0,2.0,0.0,0.2450368255376815,-5.3816328048706055
OTFAGYBUTGLAFS-WEVVVXLNSA-N,OTFAGYBUTGLAFS,CC(=O)N1CC(=O)N/C(=C/c2cccs2)C1=O,geom_drugs,True,batch3,-6.791102886199951,0.3639036118984222,3.001294136047364,4.239325046539307,2.2620108127593994,0.7425376176834106,0.986270546913147,0.6938678622245789,0.7058823704719543,1.0,1.8817698955535889,0.0,0.0,4.564595699310303,0.1947161704301834,0.0,0.7741194367408752,0.0,0.0,4.0,11.0,3.0,1.0,0.0648000016808509,0.2594825625419616,-6.791102886199951
OTFRJPUPCOSKKS-UHFFFAOYSA-O,OTFRJPUPCOSKKS,c1ccc2c3c([nH]c2c1)C1(CCCCC1)[NH2+]CC3,geom_drugs,True,batch3,-6.739448547363281,0.2875062227249145,3.632481098175049,4.395742416381836,1.9889254570007324,0.8572903275489807,0.9547739028930664,0.86733478307724,0.6111111044883728,1.0,2.047503471374512,0.0,0.0286155231297016,5.614535808563232,0.4768150150775909,0.1229091435670852,1.0,0.0,0.0,5.0,15.0,1.0,2.0,0.0,0.1334265172481537,-6.739448547363281
OTFSLGRMDQRXQJ-UHFFFAOYSA-N,OTFSLGRMDQRXQJ,Fc1ccccc1NC(=S)Nc1ccc(Br)cc1,geom_drugs,True,batch3,-6.060215950012207,0.2983165681362152,2.387763023376465,3.5181198120117188,2.765662670135498,0.8354982137680054,1.0,0.8442438840866089,0.7222222089767456,1.0,1.854550838470459,0.0,0.0,3.282604694366455,0.0,0.0,0.3071673214435577,0.0,0.0,1.0,15.0,2.0,2.0,0.0,0.1731847077608108,-6.060215950012207
OTJFYCKFLJWCOH-UHFFFAOYSA-N,OTJFYCKFLJWCOH,NC(=O)NNC1=Nc2cccc3cccc1c23,geom_drugs,True,batch3,-6.076474189758301,0.4213582575321197,1.5538417100906372,1.0021111965179443,2.262284994125366,0.7008458971977234,1.0,1.0,0.8823529481887817,0.0,2.103698968887329,0.0,0.0262539107352495,4.580367088317871,0.8003630638122559,0.0422738306224346,0.0589995682239532,2.0,1.5521290302276611,9.0,17.0,3.0,2.0,0.1950999945402145,0.1718472242355346,-6.076474189758301
OTRDIXZMSYKZKC-UHFFFAOYSA-N,OTRDIXZMSYKZKC,Cc1ccc(C)n1NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch3,-5.153377532958984,0.2981089353561401,3.3605844974517822,3.3837475776672363,1.1123048067092896,0.7910537719726562,0.8769566416740417,0.7336087822914124,0.5882353186607361,1.0,1.9093966484069824,0.0,0.0,3.90358567237854,0.3771613240242004,0.0,0.7595743536949158,0.0,0.0,7.0,13.0,2.0,0.0,0.0,0.1420144736766815,-5.153377532958984
OTYHHPGJORTTBO-NTCAYCPXSA-N,OTYHHPGJORTTBO,CC[n+]1c(/C=C2\C=C(C)CC(C)C2)sc2ccccc21,geom_drugs,True,batch3,-5.695377826690674,0.2562994658946991,3.202054738998413,2.1692981719970703,1.111630082130432,0.994465947151184,1.0,1.0,0.6499999761581421,0.0,2.1838181018829346,0.0,0.0,2.077177047729492,0.5795560479164124,0.0,0.4246066510677337,0.0,0.0,10.0,21.0,1.0,0.0,0.0,0.1372729986906051,-5.695377826690674
OTYHHPGJORTTBO-QINSGFPZSA-N,OTYHHPGJORTTBO,CC[n+]1c(/C=C2/C=C(C)CC(C)C2)sc2ccccc21,geom_drugs,True,batch3,-6.145662784576416,0.2562050819396972,3.180781364440918,2.523788452148437,2.009040355682373,0.9953261613845824,1.0,1.0,0.6000000238418579,0.0,2.352172613143921,0.0,0.0,2.827811479568481,0.7139443755149841,0.0,0.1040637791156768,0.0,0.0,7.0,23.0,1.0,0.0,0.0,0.1236589029431343,-6.145662784576416
OUCFZPJFLDVIFR-UHFFFAOYSA-N,OUCFZPJFLDVIFR,c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1,geom_drugs,True,batch3,-4.707870006561279,0.2581063210964203,4.386321544647217,5.073677062988281,1.5745002031326294,0.9534910321235656,0.8372625708580017,0.7238799929618835,0.4000000059604645,0.0,2.308563470840454,0.0,0.0807626321911811,1.6036025285720823,0.39179527759552,0.152724489569664,1.0,0.0,0.0,1.0,15.0,1.0,1.0,0.0,0.1421060711145401,-4.707870006561279
OUCYQOBXNHFJOF-UHFFFAOYSA-N,OUCYQOBXNHFJOF,Fc1ccc(Nc2ccnc(C(F)(F)F)c2)cc1,geom_drugs,True,batch3,-5.351654052734375,0.3936744928359985,2.8205599784851074,4.063249588012695,2.3759000301361084,0.722035825252533,1.0,0.918005645275116,0.6666666865348816,0.0,2.4170854091644287,0.0,5.836193304276094e-05,7.498050689697266,0.1260947734117508,0.0118267750367522,0.3372703492641449,0.0,0.0,5.0,16.0,1.0,1.0,0.0,0.1338851004838943,-5.351654052734375
OUHVQKIJXIBYKN-UHFFFAOYSA-N,OUHVQKIJXIBYKN,O=C1NC(=S)N(c2cccc(Cl)c2)C12CCCCC2,geom_drugs,True,batch3,-4.63102912902832,0.2022068947553634,4.73444938659668,5.363277912139893,1.726725935935974,0.8964874744415283,0.6953992247581482,0.6339035630226135,0.4210526347160339,0.0,2.3691165447235107,0.0,0.0,7.362528324127197,0.247861698269844,0.0,0.7346072793006897,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.1683287471532821,-4.63102912902832
OVBQZMCOZUJNCE-UHFFFAOYSA-N,OVBQZMCOZUJNCE,Cc1cc(C(=O)Nc2ccccc2C(F)(F)F)no1,geom_drugs,True,batch3,-4.792709827423096,0.3628738522529602,2.7559361457824707,3.8641417026519775,2.2028744220733643,0.7621791958808899,1.0,0.845880389213562,0.7894737124443054,0.0,2.1447482109069824,0.0,0.0031021428294479,4.838459968566895,0.2998156547546386,0.012138451449573,0.4697957932949066,0.0,0.0,1.0,15.0,4.0,2.0,0.0,0.1770721673965454,-4.792709827423096
OVKVVQHYQFDCIJ-UHFFFAOYSA-N,OVKVVQHYQFDCIJ,O=C1CC(C(F)(F)C(F)(F)C(F)(F)F)=Nc2ccccc2N1,geom_drugs,True,batch3,-5.749604225158691,0.2847009301185608,3.5294880867004395,4.12214469909668,1.4368940591812134,0.8254623413085938,0.9106490015983582,0.8232098817825317,0.6363636255264282,1.0,2.0988335609436035,0.0,0.0053511578589677,2.931764841079712,0.0,0.0108965653926134,0.1859658509492874,0.0,0.0,6.0,14.0,1.0,1.0,0.0,0.1471601724624633,-5.749604225158691
OVNBKDROKHKFFR-UHFFFAOYSA-N,OVNBKDROKHKFFR,Oc1c(Cl)cc(Cl)cc1CNc1ccccn1,geom_drugs,True,batch3,-5.648660659790039,0.3254025876522064,3.2129669189453125,2.2864904403686523,1.9276825189590447,0.7825089693069458,1.0,0.8454599976539612,0.7058823704719543,2.0,1.6462881565093994,0.0,0.0,3.727675199508667,0.9699416160583496,0.0,1.0,2.0,1.005124807357788,7.0,16.0,3.0,2.0,0.0,0.1182494685053825,-5.648660659790039
OVNGNPYLCJBDEM-UHFFFAOYSA-N,OVNGNPYLCJBDEM,Cc1cc(Cl)cc2sc(NC(=O)C3CC3)nc12,geom_drugs,True,batch3,-4.950589656829834,0.3404328525066376,1.887717127799988,3.3312783241271973,2.553699493408203,0.788989245891571,1.0,0.8932783007621765,0.8235294222831726,0.0,2.2979607582092285,0.0,0.0,1.277271389961243,0.6936576962471008,0.0,0.960552453994751,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1710006147623062,-4.950589656829834
OVYMFIBQWSPZGY-CMDGGOBGSA-N,OVYMFIBQWSPZGY,C/C(Nc1ccccc1C(F)(F)F)=C1/CCOC1=O,geom_drugs,True,batch3,-4.391968250274658,0.3253728151321411,3.888234853744507,2.823273181915283,1.869791030883789,0.7994838953018188,0.9231365323066713,0.7238799929618835,0.5263158082962036,0.0,2.332496404647827,0.0,0.0266413632780313,2.508152484893799,0.8767439723014832,0.0300279408693313,0.6190668344497681,1.0,0.8558634519577026,8.0,15.0,3.0,2.0,0.0,0.167905792593956,-4.391968250274658
OWADIAVQZOVZHY-UHFFFAOYSA-N,OWADIAVQZOVZHY,N#Cc1c(N)nc2c(c1N)CC(C(F)(F)F)O2,geom_drugs,True,batch3,-7.059929370880127,0.4125979244709015,2.500113725662231,3.8903417587280273,2.3383586406707764,0.6660358309745789,1.0,0.8199369311332703,0.8235294222831726,2.0,1.818686246871948,0.0,0.0023767044767737,2.0264792442321777,0.0537882484495639,0.00670698704198,0.4786606431007385,0.0,0.0,2.0,14.0,3.0,3.0,0.37950000166893,0.1766758263111114,-7.059929370880127
OWBQGZHQCUBQSR-UHFFFAOYSA-N,OWBQGZHQCUBQSR,CN(C)C(=S)N=Nc1[nH]c2ccccc2c1O,geom_drugs,True,batch3,-6.212051868438721,0.2939302921295166,3.8327207565307617,4.792388439178467,2.4919862747192383,0.7707526683807373,0.8372156620025635,0.6938678622245789,0.5882353186607361,2.0,1.8273043632507324,0.0,0.0,2.972873449325561,0.741461992263794,0.0,1.0,0.0,0.0,4.0,12.0,2.0,2.0,0.0265333335846662,0.1452906727790832,-6.212051868438721
OWEYKIWAZBBXJK-UHFFFAOYSA-N,OWEYKIWAZBBXJK,Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1,geom_drugs,True,batch3,-4.231148719787598,0.257157951593399,4.1996026039123535,3.5549778938293457,1.2965022325515747,0.8276416063308716,0.7757200598716736,0.6938678622245789,0.5,0.0,2.5788207054138184,0.0,0.0,2.7256150245666504,0.0,0.0,0.5417359471321106,0.0,0.0,2.0,11.0,1.0,2.0,0.0,0.1344246119260788,-4.231148719787598
OWMJTTPGXIGVLB-UHFFFAOYSA-O,OWMJTTPGXIGVLB,C1CSC2(N1)C1CC3CC2CC(C1)C31[NH2+]CCS1,geom_drugs,True,batch3,-8.392348289489746,0.270648717880249,0.2036665380001068,1.6749911308288574,3.3840935230255127,0.9196559190750122,1.0,1.0,1.0,0.0,2.1391303539276123,0.0,0.0,3.716909885406494,0.0,0.0,0.6240542531013489,1.0,0.8635458946228027,8.0,32.0,2.0,2.0,0.0,0.3128893077373504,-8.392348289489746
OWQGBCNJLLEPCT-SQFISAMPSA-N,OWQGBCNJLLEPCT,CC(C)C/C(=N/O)c1cn(C)c2ccccc12,geom_drugs,True,batch3,-4.768244743347168,0.3610266745090484,3.3100178241729736,4.31140661239624,2.010650157928467,0.8225950002670288,1.0,0.8754721879959106,0.6470588445663452,0.0,2.1454968452453613,0.0,0.0989426746964454,3.861970663070679,0.333672434091568,0.1103979870676994,1.0,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.1189080625772476,-4.768244743347168
OXKDJKJWFSTETA-UHFFFAOYSA-N,OXKDJKJWFSTETA,Fc1ccccc1NC(=S)NCc1ccccc1,geom_drugs,True,batch3,-5.89346981048584,0.3202165365219116,2.4687774181365967,3.5738747119903564,2.11780047416687,0.8170322775840759,1.0,0.8454599976539612,0.6666666865348816,0.0,2.1356027126312256,0.0,0.0,3.5512216091156006,0.0,0.0,0.4695780277252197,0.0,0.0,6.0,16.0,2.0,2.0,0.0,0.2626620829105377,-5.89346981048584
OXQMEYDDYYPHLX-UHFFFAOYSA-O,OXQMEYDDYYPHLX,CCCCN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch3,-4.731436252593994,0.2670502066612243,5.034770488739014,4.356302738189697,0.88139408826828,0.8240860104560852,0.81131911277771,0.7498234510421753,0.4705882370471954,1.0,1.881847858428955,0.0,0.0193221755325794,5.145385265350342,0.521481454372406,0.0497686117887496,0.3327912986278534,0.0,0.0,4.0,16.0,1.0,0.0,0.0,0.1450403034687042,-4.731436252593994
OXRNFQWQFJHMDP-UHFFFAOYSA-N,OXRNFQWQFJHMDP,Cn1c(Nc2ccccc2)cc(=O)n(C)c1=O,geom_drugs,True,batch3,-6.767812728881836,0.3722017407417297,1.9547064304351809,1.7516694068908691,2.500159978866577,0.7476415634155273,1.0,0.7976417541503906,0.7647058963775635,1.0,1.771551489830017,0.0,0.0199744366109371,1.4503504037857056,0.5622431039810181,0.042938619852066,0.739599347114563,0.0,0.0,6.0,16.0,5.0,1.0,0.0,0.1600189805030822,-6.767812728881836
OYCABAMCLOHZTE-UHFFFAOYSA-N,OYCABAMCLOHZTE,Cc1ccc(NC(=O)Cn2cccc2)cc1Cl,geom_drugs,True,batch3,-5.79799747467041,0.3312678337097168,3.093677520751953,3.573538064956665,1.708083987236023,0.7934049963951111,0.9766618609428406,0.8333140015602112,0.6470588445663452,0.0,2.118149995803833,0.0,0.0,4.438145637512207,0.3589964210987091,0.0,1.0,0.0,0.0,6.0,15.0,2.0,2.0,0.0,0.1811603009700775,-5.79799747467041
OYIKBEGJVACNMN-UHFFFAOYSA-N,OYIKBEGJVACNMN,CCn1c(O)c(C2=NCCCC2)c2ccccc21,geom_drugs,True,batch3,-5.361983776092529,0.283756673336029,4.554447174072266,4.600289821624756,0.8384451866149902,0.835182785987854,0.9409895539283752,0.7976417541503906,0.5555555820465088,1.0,1.7542964220046997,0.0,0.0,5.077265739440918,0.4436548352241516,0.0,1.0,0.0,0.0,4.0,16.0,2.0,2.0,0.0,0.1324444711208343,-5.361983776092529
OYYPEMISDIMYAE-UHFFFAOYSA-N,OYYPEMISDIMYAE,CC(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,geom_drugs,True,batch3,-5.332770347595215,0.3183862268924713,4.043281078338623,4.740124702453613,1.756162166595459,0.8063082695007324,0.962864339351654,0.8195165395736694,0.6111111044883728,0.0,2.262394905090332,0.0,0.0,7.712509155273437,0.1125750243663787,0.0,0.5404161810874939,0.0,0.0,2.0,15.0,2.0,1.0,0.0,0.1408660560846328,-5.332770347595215
OZULURZXTBOIPR-UHFFFAOYSA-N,OZULURZXTBOIPR,Cc1ccc(C(=O)NCc2ccco2)c(C)c1,geom_drugs,True,batch3,-5.808239459991455,0.3431701958179474,0.4149177074432373,1.5542099475860596,3.246762275695801,0.7854050397872925,1.0,1.0,0.9411764740943908,0.0,2.3235108852386475,0.0,0.0,2.1074464321136475,0.0686875581741333,0.0,0.7880966067314148,0.0,0.0,2.0,24.0,3.0,2.0,0.0,0.1530601233243942,-5.808239459991455
OZYJOQMLIVLHOG-UHFFFAOYSA-N,OZYJOQMLIVLHOG,O=C1c2ccccc2C2=Nc3ccccc3SC(c3cccc(F)c3)C12,geom_drugs,True,batch3,-5.380277633666992,0.2408474385738372,3.956113576889038,4.8792924880981445,1.9088811874389648,1.0958566665649414,1.0,0.86733478307724,0.4615384638309479,1.0,2.063462495803833,0.0,0.0,4.4365668296813965,0.3034525513648987,0.0,1.0,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.3762797713279724,-5.380277633666992
OZYUPQUCAUTOBP-QXAKKESOSA-N,OZYUPQUCAUTOBP,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,geom_drugs,True,batch3,-4.21533203125,0.2969708740711212,4.438285827636719,5.090757846832275,1.6964043378829956,1.0158566236495972,1.0,1.0,0.4761904776096344,0.0,2.20251202583313,0.0,0.0948560237884521,2.501725196838379,0.7370511293411255,0.1071529388427734,1.0,0.0,0.0,7.0,22.0,1.0,1.0,0.0,0.1805627644062042,-4.21533203125
PABFLIKKWKVQRL-UHFFFAOYSA-N,PABFLIKKWKVQRL,O=C(Nc1ccccc1Cl)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,-5.549144268035889,0.3242358267307281,2.0708038806915283,3.3661606311798096,2.4534146785736084,0.8111827969551086,1.0,1.0,0.761904776096344,0.0,2.4168636798858643,0.0,0.0,3.345803022384644,0.0,0.0,0.4374120533466339,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.1338633447885513,-5.549144268035889
PACFXMXGTFKVER-UHFFFAOYSA-N,PACFXMXGTFKVER,Cc1cccc(C)c1NC(=S)Nc1ccc(F)cc1,geom_drugs,True,batch3,-4.780383586883545,0.2836705148220062,2.322509765625,3.484118223190308,2.453230142593384,0.8831540942192078,1.0,1.0,0.7368420958518982,0.0,2.19746732711792,0.0,0.0,3.3989975452423096,0.0,0.0,0.2999641299247741,0.0,0.0,9.0,20.0,2.0,2.0,0.0,0.188208594918251,-4.780383586883545
PALZTNXUZXQEFE-UHFFFAOYSA-N,PALZTNXUZXQEFE,Cc1cc(Oc2ccc(N)cn2)cc(C)c1Cl,geom_drugs,True,batch3,-5.901217937469482,0.3390429317951202,2.2570013999938965,3.5997917652130127,2.443605422973633,0.7908243536949158,1.0,0.9410965442657472,0.8235294222831726,0.0,2.128533124923706,0.0,0.0,2.5668752193450928,0.0,0.0,0.6224731206893921,1.0,0.880818784236908,5.0,15.0,3.0,2.0,0.0,0.1507615447044372,-5.901217937469482
PAOSBOJQKXBGHK-UHFFFAOYSA-N,PAOSBOJQKXBGHK,CC(NC(=O)c1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch3,-5.750674724578857,0.3246760070323944,2.033483028411865,3.1530230045318604,2.9523277282714844,0.8105520009994507,1.0,1.0,0.7222222089767456,0.0,2.261195659637451,0.0,0.0,2.654945373535156,0.0,0.0,0.4571273624897003,0.0,0.0,3.0,20.0,2.0,0.0,0.0,0.2105136066675186,-5.750674724578857
PAPUBGPSOLMXAX-UHFFFAOYSA-N,PAPUBGPSOLMXAX,COc1cccc2c1CCC(NC(C)=O)C2=O,geom_drugs,True,batch3,-6.043580532073975,0.3523328900337219,2.228593349456787,1.5259478092193604,2.398606061935425,0.773648738861084,1.0,0.94516521692276,0.7647058963775635,0.0,2.19527006149292,0.0,0.0,2.501357078552246,0.0433448627591133,0.0,0.6573840379714966,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.2083476483821869,-6.043580532073975
PBBWCTVQLIEGQY-UHFFFAOYSA-N,PBBWCTVQLIEGQY,FC(F)(F)c1ccc2c(c1)[nH]c(=S)n2C1CC1,geom_drugs,True,batch3,-6.9482951164245605,0.3816973567008972,2.692819833755493,2.046808958053589,2.190107107162476,0.7250465750694275,0.9948151707649232,0.845880389213562,0.7647058963775635,1.0,1.832697033882141,0.0,0.0037788627669215,2.04501748085022,0.0554767474532127,0.0105493739247322,0.4496731758117676,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.1460922360420227,-6.9482951164245605
PBDBHLSLPCKGRV-UHFFFAOYSA-N,PBDBHLSLPCKGRV,c1ccc2c(c1)NC(CN1CCOCC1)CO2,geom_drugs,True,batch3,-6.251605987548828,0.3523652553558349,1.362602949142456,2.848215818405152,2.8223934173583984,0.7964731454849243,1.0,1.0,0.8823529481887817,0.0,2.3112661838531494,0.0,0.0389949828386306,4.351699352264404,0.0,0.108655571937561,0.329219251871109,0.0,0.0,3.0,25.0,3.0,2.0,0.0,0.1173673495650291,-6.251605987548828
PBGRVHDYNFGNCB-UHFFFAOYSA-N,PBGRVHDYNFGNCB,O=C1NC2=C(C(=O)CCC2)C(c2ccccc2Cl)N1,geom_drugs,True,batch3,-4.439111232757568,0.2375883311033249,5.0185866355896,3.965143203735352,-0.0896109044551849,0.840659499168396,0.7634539604187012,0.6201061010360718,0.4736842215061188,1.0,1.7554608583450315,0.0,0.003350511426106,6.366790294647217,0.44312384724617,0.0411100685596466,0.2854032516479492,0.0,0.0,4.0,11.0,2.0,1.0,0.0,0.1973502784967422,-4.439111232757568
PBJUPZQSOBQERT-UHFFFAOYSA-N,PBJUPZQSOBQERT,Cc1nc2c(c3c1[nH]c1ccccc13)C(O)CC(C)(C)C2,geom_drugs,True,batch3,-6.687297821044922,0.2351953089237213,4.552389621734619,4.476963043212891,0.9141963124275208,0.9546953439712524,0.9547739028930664,0.86733478307724,0.523809552192688,2.0,1.721254825592041,0.0,0.0095289461314678,6.515436172485352,0.4974091649055481,0.1487643867731094,0.4392217397689819,0.0,0.0,5.0,15.0,1.0,2.0,0.0,0.2163655459880828,-6.687297821044922
PBNPCLVYISOWED-UHFFFAOYSA-N,PBNPCLVYISOWED,COC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3,geom_drugs,True,batch3,-6.175428867340088,0.3061874210834503,3.4317221641540527,4.154006481170654,1.947123885154724,0.8244014382362366,1.0,1.0,0.6111111044883728,1.0,1.6897897720336914,0.0,0.0019280455308035,6.782648086547852,0.3159563541412353,0.0477198995649814,0.7144560217857361,0.0,0.0,4.0,21.0,1.0,2.0,0.0,0.1339181512594223,-6.175428867340088
PBPGQXFBHXYTTM-UHFFFAOYSA-N,PBPGQXFBHXYTTM,Cc1ccc2sc(NC(=O)C3CC3)nc2c1C,geom_drugs,True,batch3,-5.693861484527588,0.3175321519374847,1.893970966339112,3.03245210647583,3.2531826496124268,0.792831540107727,1.0,0.8714034557342529,0.7058823704719543,2.0,1.856175184249878,0.0,0.0,5.998135566711426,0.0869314521551132,0.0,0.513601541519165,0.0,0.0,5.0,17.0,2.0,0.0,0.0,0.1118886321783065,-5.693861484527588
PBTCCFNXYGOALX-UHFFFAOYSA-N,PBTCCFNXYGOALX,Cc1cc(SC2CCOC2=O)nc2ccccc12,geom_drugs,True,batch3,-5.200734615325928,0.3338150084018707,2.906735420227051,3.974952697753906,1.9571791887283323,0.8120430111885071,1.0,0.8195165395736694,0.7222222089767456,1.0,1.7536044120788574,0.0,0.0448385700583457,3.78689217567444,0.261083573102951,0.0977415293455123,1.0,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1429174840450287,-5.200734615325928
PCHATRZYTQEWDT-UHFFFAOYSA-N,PCHATRZYTQEWDT,Cc1cccc(CSc2[nH]c(=O)ncc2C)c1,geom_drugs,True,batch3,-5.588647365570068,0.329495906829834,1.7050853967666626,2.9612133502960205,2.12217378616333,0.8024373054504395,1.0,1.0,0.8235294222831726,1.0,1.8142659664154053,0.0,0.0201027337461709,5.033117771148682,0.5419777631759644,0.046569038182497,0.6694021821022034,0.0,0.0,2.0,20.0,1.0,1.0,0.0,0.1056699380278587,-5.588647365570068
PCOHAJIZSOQBHO-UHFFFAOYSA-N,PCOHAJIZSOQBHO,O=C1COc2ccc(N3C(=O)C=CC3=O)cc2N1,geom_drugs,True,batch3,-7.896414279937744,0.3945354223251343,2.339853286743164,1.7968871593475342,2.063436508178711,0.7077276110649109,1.0,0.86733478307724,0.7222222089767456,1.0,1.8284882307052608,0.0,0.0,5.348394870758057,0.6182733178138733,0.0,0.3423444628715515,0.0,0.0,3.0,15.0,3.0,2.0,0.1309166699647903,0.1219904124736785,-7.896414279937744
PCUDQZBJNIWVQM-UHFFFAOYSA-N,PCUDQZBJNIWVQM,S=C(NCc1ccccc1)Nc1ccncc1,geom_drugs,True,batch3,-5.246201515197754,0.3285238146781921,3.493458747863769,3.3026022911071777,0.8423649668693542,0.7915125489234924,1.0,0.7716982960700989,0.6470588445663452,1.0,2.096271276473999,0.0,0.0,4.216800689697266,0.3877383470535278,0.0,1.0,0.0,0.0,7.0,15.0,2.0,2.0,0.0,0.6185004711151123,-5.246201515197754
PDARUEJJHMSXHN-UHFFFAOYSA-N,PDARUEJJHMSXHN,Cc1occc1C(=O)Nc1ccc(Br)cc1F,geom_drugs,True,batch3,-5.752299308776856,0.3707322180271148,1.0117374658584597,2.5456111431121826,3.0891382694244385,0.7507096529006958,1.0,1.0,0.8823529481887817,0.0,2.2547054290771484,0.0,0.0,3.5743331909179688,0.320634514093399,0.0,1.0,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.136149063706398,-5.752299308776856
PDGPJGDYXRBMQB-UHFFFAOYSA-N,PDGPJGDYXRBMQB,Cc1ccc(NC(=S)NCc2cccs2)cc1,geom_drugs,True,batch3,-5.191442966461182,0.3091778755187988,3.024315118789673,1.7329705953598022,1.952705979347229,0.8340932130813599,1.0,0.8454599976539612,0.7058823704719543,0.0,2.1164846420288086,0.0,0.0,2.2305829524993896,0.8169149160385132,0.0,0.3754539787769317,2.0,1.39864981174469,10.0,16.0,2.0,2.0,0.0,0.5973829030990601,-5.191442966461182
PDKSJTGTYOTJJK-UHFFFAOYSA-N,PDKSJTGTYOTJJK,Cc1ccc2[nH]c3c(c2c1)CN(C(C)C)CC3,geom_drugs,True,batch3,-6.983544826507568,0.3063141107559204,2.850327491760254,3.7651255130767822,1.8142911195755005,0.828559160232544,1.0,1.0,0.8235294222831726,1.0,2.099087238311768,0.0,0.0081590777263045,6.0833892822265625,0.1625119298696518,0.1304202526807785,0.4438757598400116,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.1467145085334777,-6.983544826507568
PDUPXVBNXBQTQH-UHFFFAOYSA-O,PDUPXVBNXBQTQH,c1ccc2c(C[NH+]3CCCCCC3)c[nH]c2c1,geom_drugs,True,batch3,-5.981774806976318,0.2887023687362671,3.547118902206421,4.471609115600586,3.042905569076538,0.8375914096832275,0.9328991174697876,0.8454599976539612,0.5882353186607361,1.0,1.9746854305267327,0.0,0.0187340583652257,5.40252161026001,0.0,0.1259979456663131,0.1785948872566223,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1259882152080536,-5.981774806976318
PELCOUXEDBDFTE-UHFFFAOYSA-O,PELCOUXEDBDFTE,O=C(C[NH2+]c1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch3,-6.231224536895752,0.3525615334510803,1.5720325708389282,2.972274780273437,2.5251922607421875,0.7608315348625183,1.0,1.0,0.8235294222831726,1.0,1.882908582687378,0.0,0.0,1.6739097833633425,0.3439279794692993,0.0,1.0,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.1664519757032394,-6.231224536895752
PEYOYDLJJVRUQB-UHFFFAOYSA-N,PEYOYDLJJVRUQB,COc1ccccc1N1C(=O)CC(=O)NC1=O,geom_drugs,True,batch3,-6.471936225891113,0.4145790934562683,0.2327165603637695,1.6563979387283323,3.230947971343994,0.7077849507331848,1.0,1.0,1.0,0.0,2.3407459259033203,0.0,0.0224136356264352,3.2999587059021,0.0,0.044939387589693,0.2214038223028183,0.0,0.0,7.0,19.0,6.0,2.0,0.2618333399295807,0.1397624760866165,-6.471936225891113
PFAOCOSDSYDGPR-UHFFFAOYSA-N,PFAOCOSDSYDGPR,C1=C2C[N+]3(CCCC3)CC2Cc2ccc3ccccc3c21,geom_drugs,True,batch3,-6.970383644104004,0.2585307657718658,2.268726825714112,3.7542471885681152,2.40647554397583,0.9767742156982422,1.0,1.0,0.761904776096344,0.0,2.187427520751953,0.0,0.0,2.843465805053711,0.0,0.0,0.4272594749927521,0.0,0.0,8.0,32.0,1.0,1.0,0.0,0.230656012892723,-6.970383644104004
PFIIIJQSOZINKZ-UHFFFAOYSA-N,PFIIIJQSOZINKZ,CC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1,geom_drugs,True,batch3,-6.215392112731934,0.3542324900627136,0.7610042095184326,1.1852092742919922,2.9289162158966064,0.7732186317443848,1.0,1.0,1.0,0.0,2.301196336746216,0.0,0.0034661630634218,2.8433241844177246,0.0,0.0071563483215868,0.6819499731063843,0.0,0.0,6.0,21.0,5.0,1.0,0.0965000018477439,0.3253925740718841,-6.215392112731934
PFKAJVHTQNHMGR-UHFFFAOYSA-O,PFKAJVHTQNHMGR,C=C1[NH+]2CCC(CC2)C1(O)c1ccccc1C,geom_drugs,True,batch3,-6.746176719665527,0.3136506378650665,1.1628670692443848,2.700875997543335,2.868561029434204,0.8269820809364319,1.0,1.0,1.0,0.0,2.1939566135406494,0.0,0.0,3.43269419670105,0.0,0.0,0.8017237186431885,0.0,0.0,15.0,33.0,2.0,1.0,0.0,0.1500696092844009,-6.746176719665527
PFMBAXZWZPFVCJ-GIJQJNRQSA-N,PFMBAXZWZPFVCJ,FC(F)(F)c1ccccc1N/N=C/c1cccnc1,geom_drugs,True,batch3,-5.838779449462891,0.347359836101532,1.5250626802444458,2.7761030197143555,2.84295916557312,0.7831110954284668,1.0,1.0,0.8421052694320679,0.0,2.203195333480835,0.0,0.005384121555835,2.513200759887696,0.0,0.0121159721165895,0.575117290019989,0.0,0.0,4.0,20.0,2.0,0.0,0.0,0.289289653301239,-5.838779449462891
PFWGFPCEUUDSDE-UHFFFAOYSA-N,PFWGFPCEUUDSDE,CC12Cc3ccc4ccccc4c3C=C1C[N+](C)(C)C2,geom_drugs,True,batch3,-6.765866279602051,0.2621532082557678,2.584232807159424,1.819540739059448,2.326319456100464,0.9550107717514038,1.0,1.0,0.699999988079071,0.0,2.2224366664886475,0.0,0.0,2.1069977283477783,0.9957643151283264,0.0,1.0,0.0,0.0,6.0,29.0,1.0,1.0,0.0,0.162894994020462,-6.765866279602051
PGBNWWRYAOTNHC-UHFFFAOYSA-N,PGBNWWRYAOTNHC,CC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)ccc1S2,geom_drugs,True,batch3,-6.411157131195068,0.2877821028232574,2.523249387741089,3.675968885421753,2.6474955081939697,0.85382080078125,1.0,0.9711086750030518,0.7222222089767456,1.0,2.024557590484619,0.0,0.0,4.093107223510742,0.2973563373088836,0.0,1.0,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.2188190668821334,-6.411157131195068
PGCNUHPZARTKBM-UHFFFAOYSA-N,PGCNUHPZARTKBM,CC(C)(C)C1CCc2[nH]c3ccccc3c(=O)c2C1,geom_drugs,True,batch3,-6.553572654724121,0.2727274000644684,0.6905320882797241,2.355654239654541,2.9617106914520264,0.9128315448760986,1.0,1.0,1.0,0.0,2.1768367290496826,0.0,0.0,2.789649724960327,0.0,0.0,0.7219526767730713,0.0,0.0,11.0,32.0,2.0,1.0,0.0,0.1660880595445633,-6.553572654724121
PGKNRKPWUGXOKM-UHFFFAOYSA-N,PGKNRKPWUGXOKM,O=C1C2CC(O)CN2C(=O)N1c1ccccc1,geom_drugs,True,batch3,-8.411360740661621,0.4044477045536041,0.2281517684459686,1.5234718322753906,3.318755626678467,0.7226666808128357,1.0,1.0,1.0,0.0,2.3933613300323486,0.0,0.0250919722020626,1.7616647481918335,0.369997888803482,0.0420874692499637,0.7040141224861145,0.0,0.0,4.0,22.0,5.0,2.0,0.0141666671261191,0.1410803198814392,-8.411360740661621
PGOHYRVPWXTGJJ-UHFFFAOYSA-N,PGOHYRVPWXTGJJ,O=c1[nH]c2c(s1)C(c1ccco1)C1C3CCC(C3)C1S2,geom_drugs,True,batch3,-5.704469680786133,0.2682797908782959,3.484748363494873,4.0756354331970215,1.5403833389282229,0.9068673849105836,1.0,1.0,0.6000000238418579,1.0,1.8132704496383667,0.0,0.0080154025927186,6.007484436035156,0.4067262709140777,0.0575041584670543,0.7417733669281006,0.0,0.0,5.0,22.0,0.0,1.0,0.0,0.7417852282524109,-5.704469680786133
PHBHYRFMODWSAR-UHFFFAOYSA-N,PHBHYRFMODWSAR,Cc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)cc1,geom_drugs,True,batch3,-5.3493828773498535,0.3765953481197357,3.184011459350586,3.9212164878845215,1.6924177408218384,0.7310967445373535,1.0,0.9192217588424684,0.6666666865348816,1.0,2.0539071559906006,0.0,0.000189602462342,6.883713722229004,0.1286395192146301,0.0112769156694412,0.6088931560516357,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1274073719978332,-5.3493828773498535
PHFZTRWMBRIDCU-UHFFFAOYSA-N,PHFZTRWMBRIDCU,O=C1NC2(CCCCCC2)Cc2ccccc21,geom_drugs,True,batch3,-7.247963428497314,0.3228042721748352,1.2977612018585205,2.810760259628296,2.642575979232788,0.8132473230361938,1.0,1.0,1.0,0.0,2.208444595336914,0.0,0.0,2.1598060131073,0.1494705826044082,0.0,0.5230845808982849,0.0,0.0,9.0,26.0,2.0,0.0,0.0,0.1637606769800186,-7.247963428497314
PHGWDAICBXUJDU-SNVBAGLBSA-N,PHGWDAICBXUJDU,O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@H]12,geom_drugs,True,batch3,-6.592289447784424,0.3319802284240722,3.328152656555176,4.129030704498291,1.847051978111267,0.7762580513954163,0.9660341143608092,0.8170993328094482,0.7058823704719543,1.0,1.7049709558486938,0.0,0.0004314902762416,7.745612621307373,0.2603031098842621,0.1511519700288772,0.0290698576718568,0.0,0.0,2.0,11.0,2.0,2.0,0.0,0.1196103245019912,-6.592289447784424
PHGWDAICBXUJDU-UHFFFAOYSA-N,PHGWDAICBXUJDU,O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12,geom_drugs,True,batch3,-6.592289447784424,0.3340129256248474,3.328152656555176,4.129030704498291,1.847051978111267,0.773677408695221,0.9660341143608092,0.8170993328094482,0.7058823704719543,1.0,1.7049709558486938,0.0,0.0004314902762416,7.745612621307373,0.2603031098842621,0.1511519700288772,0.0290698576718568,0.0,0.0,2.0,11.0,2.0,2.0,0.0,0.1196103245019912,-6.592289447784424
PHGYDISVSYRXHT-UHFFFAOYSA-N,PHGYDISVSYRXHT,Cc1ccc(OC(=O)Nc2ccccc2)cc1,geom_drugs,True,batch3,-4.588699817657471,0.3733946979045868,1.81411874294281,3.4115476608276367,2.2997896671295166,0.7601433396339417,1.0,0.94516521692276,0.7647058963775635,1.0,2.039654016494751,0.0,0.0450650863349437,3.463379144668579,0.3763105273246765,0.0458534248173236,0.5584290027618408,0.0,0.0,10.0,18.0,3.0,1.0,0.0,0.2031065374612808,-4.588699817657471
PHIIJGSXHOSLKA-UHFFFAOYSA-N,PHIIJGSXHOSLKA,O=C(Nc1nc2c(F)cc(F)cc2s1)C1CC1,geom_drugs,True,batch3,-4.829439163208008,0.4012801647186279,1.7430975437164309,3.1950113773345947,2.8840019702911377,0.712086021900177,1.0,0.8442438840866089,0.8235294222831726,0.0,2.515585660934448,0.0,0.0,1.4262017011642456,0.6291269063949585,0.0,1.0,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1253592371940612,-4.829439163208008
PHSJTRSDYRAQHG-UHFFFAOYSA-N,PHSJTRSDYRAQHG,Cc1ccc2c(c1)n([O-])c1c([n+]2=O)CCCC1,geom_drugs,True,batch3,-5.437383651733398,0.3092639148235321,4.514413833618164,5.343117713928223,1.8558348417282104,0.7590537667274475,0.7893974184989929,0.6719930768013,0.529411792755127,1.0,1.7177417278289795,0.0,0.0176033657044172,5.679089546203613,0.0,0.1636465191841125,0.5386048555374146,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.1539323776960373,-5.437383651733398
PHTUQLWOUWZIMZ-GZTJUZNOSA-O,PHTUQLWOUWZIMZ,C[NH+](C)CC/C=C1\c2ccccc2CSc2ccccc21,geom_drugs,True,batch3,-4.685307025909424,0.2459802031517028,3.9729859828948975,4.5765581130981445,1.4071033000946045,1.0385949611663818,1.0,0.9929835200309752,0.5714285969734192,2.0,1.7512226104736328,0.0,0.0293271150439977,5.510876655578613,0.5331851243972778,0.1114471405744552,1.0,0.0,0.0,3.0,17.0,0.0,1.0,0.0,0.149467259645462,-4.685307025909424
PHTZFBVQTCNNBO-UHFFFAOYSA-N,PHTZFBVQTCNNBO,c1ccc2c(c1)[nH]c1c(N3CCCCC3)ncnc12,geom_drugs,True,batch3,-6.258171081542969,0.2987550795078277,3.776052713394165,4.519911766052246,1.990609049797058,0.8347813487052917,1.0,0.949233889579773,0.6842105388641357,1.0,1.92174232006073,0.0,0.0,4.929703235626221,0.0,0.0,0.193325862288475,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.1405835002660751,-6.258171081542969
PHVGLTMQBUFIQQ-UHFFFAOYSA-O,PHVGLTMQBUFIQQ,C[NH2+]CCC=C1c2ccccc2CCc2ccccc21,geom_drugs,True,batch3,-4.962619304656982,0.2504920661449432,3.995725154876709,4.661584377288818,1.7908413410186768,0.9705232977867126,1.0,1.0,0.6000000238418579,2.0,2.0392608642578125,0.0,0.0245070531964302,5.849480152130127,0.5648235082626343,0.1417261958122253,1.0,0.0,0.0,3.0,18.0,0.0,1.0,0.0,0.1432979106903076,-4.962619304656982
PHWBOXQYWZNQIN-UHFFFAOYSA-O,PHWBOXQYWZNQIN,Clc1ccccc1C[NH+]1CCc2sccc2C1,geom_drugs,True,batch3,-6.029372215270996,0.3596531748771667,1.6044610738754272,3.1142797470092773,2.733071565628052,0.8328889012336731,1.0,1.0,0.8235294222831726,0.0,2.2504420280456543,0.0,0.1105134710669517,2.3961243629455566,0.7605735659599304,0.1298904567956924,1.0,0.0,0.0,8.0,25.0,1.0,1.0,0.0,0.1585141867399215,-6.029372215270996
PHZVAKSKMBVEHM-UHFFFAOYSA-N,PHZVAKSKMBVEHM,COC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,geom_drugs,True,batch3,-5.918105602264404,0.434346079826355,2.751283645629883,2.0859177112579346,1.7214958667755127,0.6656917333602905,1.0,0.8195165395736694,0.7647058963775635,1.0,1.8021457195281985,0.0,0.0280771683901548,2.72392201423645,0.6243084073066711,0.0297140292823314,0.689507246017456,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.104834146797657,-5.918105602264404
PIGYEPVUFUUEQS-UHFFFAOYSA-N,PIGYEPVUFUUEQS,O=C1NCCN1C(=O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch3,-6.584293842315674,0.3244498372077942,2.041982650756836,1.5540777444839478,2.3517730236053467,0.8317419290542603,1.0,1.0,0.7777777910232544,0.0,2.376852035522461,0.0,0.0306974984705448,4.431009769439697,0.6885329484939575,0.0448367223143577,0.3574438095092773,0.0,0.0,10.0,29.0,2.0,1.0,0.0,0.3138668537139892,-6.584293842315674
PIHUONJWDXRQFS-UHFFFAOYSA-N,PIHUONJWDXRQFS,CN=C(c1ccccc1)c1c(C)cccc1C,geom_drugs,True,batch3,-4.563292503356934,0.242708683013916,4.310654640197754,4.974365234375,1.4863593578338623,0.8199282884597778,0.6719930768013,0.6719930768013,0.4117647111415863,0.0,2.2446932792663574,0.0,0.0143132284283638,6.358504295349121,0.3067685663700104,0.1733341515064239,0.3760608732700348,0.0,0.0,2.0,11.0,0.0,0.0,0.0,0.1822874993085861,-4.563292503356934
PIPQTVJDIAFCQT-UHFFFAOYSA-N,PIPQTVJDIAFCQT,O=S(=O)(Nc1cccnc1Cl)c1ccc(F)cc1,geom_drugs,True,batch3,-4.083043575286865,0.3201384842395782,3.3200955390930176,4.261736869812012,2.180190086364746,0.782967746257782,0.9003627896308899,0.6079601049423218,0.6111111044883728,0.0,2.104530334472656,0.0,0.0,4.428500652313232,0.3817927539348602,0.0,0.4668044447898865,0.0,0.0,3.0,10.0,3.0,0.0,0.0,0.1658175140619278,-4.083043575286865
PIQBOVHHCRLDSB-UHFFFAOYSA-N,PIQBOVHHCRLDSB,CC[N+]1(CC)CC2=Cc3ccccc3CC2C1,geom_drugs,True,batch3,-7.587263107299805,0.2955452501773834,0.4419099688529968,1.44151771068573,3.1722028255462646,0.8580358624458313,1.0,1.0,0.9411764740943908,0.0,2.170597553253174,0.0,0.0,2.700612783432007,0.1976668238639831,0.0,0.7634214758872986,0.0,0.0,10.0,32.0,1.0,1.0,0.0,0.16668701171875,-7.587263107299805
PIRWIJFVABWIIV-UHFFFAOYSA-N,PIRWIJFVABWIIV,NC(=O)N1OCC2COc3ccc4ccccc4c3C21,geom_drugs,True,batch3,-4.864954471588135,0.182634949684143,5.727084636688232,4.945375442504883,-0.5762374997138977,0.840057373046875,0.5463443398475647,0.5463443398475647,0.3000000119209289,1.0,2.040794134140014,0.0,0.0010564516996964,7.048460960388184,0.3342287540435791,0.0428445599973201,0.7718958258628845,0.0,0.0,3.0,10.0,0.0,2.0,0.0,0.3472297787666321,-4.864954471588135
PJCWHWYSDUBFFR-UHFFFAOYSA-O,PJCWHWYSDUBFFR,C[NH+](C)Cc1ccccc1Cc1ccccc1,geom_drugs,True,batch3,-5.594143867492676,0.2925111353397369,3.1777091026306152,4.217802047729492,2.507502317428589,0.8518709540367126,1.0,1.0,0.6470588445663452,1.0,1.9127817153930664,0.0,0.0081567000597715,6.026708126068115,0.0,0.1202480345964431,0.7752323746681213,0.0,0.0,2.0,20.0,0.0,0.0,0.0,0.1627463847398758,-5.594143867492676
PJMQDIXGYNLHIK-UHFFFAOYSA-N,PJMQDIXGYNLHIK,O=C1c2ccccc2C2(c3ccccc3)NCCCN12,geom_drugs,True,batch3,-4.379005432128906,0.2222966849803924,4.685417652130127,3.588843584060669,1.343907594680786,0.8781075477600098,0.7457547783851624,0.7457547783851624,0.4000000059604645,0.0,2.4084861278533936,0.0,0.0,5.4524922370910645,0.6710435748100281,0.0,0.7106457352638245,0.0,0.0,5.0,12.0,0.0,1.0,0.0,0.0773004591464996,-4.379005432128906
PJMQERYIKCJUIW-UHFFFAOYSA-N,PJMQERYIKCJUIW,COc1ccc2c(c1)n([O-])c1c([n+]2=O)CCC1,geom_drugs,True,batch3,-7.707890510559082,0.4653410613536834,1.0856493711471558,0.992133378982544,2.6462771892547607,0.7323010563850403,1.0,1.0,0.9411764740943908,0.0,2.2057912349700928,0.0,0.1773109138011932,3.236113309860229,0.1065196171402931,0.1773687303066253,0.3537055850028991,1.0,0.3241773843765259,4.0,19.0,5.0,2.0,0.0031666667200624,0.3005529344081878,-7.707890510559082
PJTOEBAVIIWJKY-UHFFFAOYSA-N,PJTOEBAVIIWJKY,CNc1nc(N2CCc3ccccc32)ncc1F,geom_drugs,True,batch3,-6.195363998413086,0.3426953852176666,2.9915542602539062,2.158275365829468,1.5935674905776978,0.7731899619102478,1.0,0.8714034557342529,0.6666666865348816,1.0,1.9841349124908447,0.0,0.0,2.947143793106079,0.615673840045929,0.0,0.5805386900901794,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1325275152921676,-6.195363998413086
PJZOCOWIPWKJKD-UHFFFAOYSA-N,PJZOCOWIPWKJKD,O=S(=O)(c1ccc(Cl)cc1)N1CCc2ccccc21,geom_drugs,True,batch3,-4.956418991088867,0.2935385406017303,3.524753332138061,3.230319261550904,2.7017910480499268,0.8619354963302612,1.0,0.7976417541503906,0.6315789222717285,0.0,2.298745632171631,0.0,0.0,3.4589333534240723,0.7033971548080444,0.0,0.671894907951355,0.0,0.0,8.0,14.0,3.0,0.0,0.0,0.2442357987165451,-4.956418991088867
PKAJHHBFVYAMMP-XVNBXDOJSA-N,PKAJHHBFVYAMMP,O=C1NC(=S)N/C1=C/c1ccc2c(c1)OCO2,geom_drugs,True,batch3,-6.421896934509277,0.404853343963623,0.6776467561721802,2.340508937835694,3.1758201122283936,0.7072975039482117,1.0,0.9151530861854552,1.0,0.0,2.121729612350464,0.0,0.0,1.3550463914871216,0.7291626930236816,0.0,1.0,0.0,0.0,2.0,14.0,5.0,3.0,0.0,0.1228195652365684,-6.421896934509277
PKDZXHCZOQSAJB-UHFFFAOYSA-N,PKDZXHCZOQSAJB,CN1C(=O)c2ccccc2N(C)C1c1cccc(O)c1,geom_drugs,True,batch3,-5.224835395812988,0.2517514526844024,4.039874076843262,3.628795623779297,1.7605420351028442,0.8858494758605957,0.8768365383148193,0.6719930768013,0.5,0.0,2.278775930404663,0.0,0.0,2.427309036254883,0.7472062706947327,0.0,1.0,1.0,0.504822850227356,3.0,13.0,3.0,3.0,0.0,0.120498202741146,-5.224835395812988
PKHXKOWXJNZTIG-UHFFFAOYSA-O,PKHXKOWXJNZTIG,CC(=O)OC1(c2ccccc2)CC[NH+](C)CC1(C)C,geom_drugs,True,batch3,-4.471827507019043,0.2219928503036499,4.630667209625244,4.910991191864014,1.194228172302246,0.9555555582046508,0.8195165395736694,0.8195165395736694,0.4736842215061188,0.0,2.2070908546447754,0.0,0.0112547138705849,5.882154941558838,0.394415020942688,0.0679842457175254,0.4509590864181518,0.0,0.0,6.0,13.0,0.0,0.0,0.0,0.2132893353700637,-4.471827507019043
PKPXHJXOFHCGKB-UHFFFAOYSA-N,PKPXHJXOFHCGKB,CCNC(=O)Cn1cc(C#N)c2ccccc21,geom_drugs,True,batch3,-4.391800880432129,0.3487635254859924,3.869633436203003,4.968527317047119,2.161618947982788,0.7638996243476868,0.9546669721603394,0.7498234510421753,0.5882353186607361,0.0,2.543456077575684,0.0,0.0,3.306094169616699,0.0,0.0,0.7103650569915771,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1325036734342575,-4.391800880432129
PLHLMRVKSPSYEK-UHFFFAOYSA-N,PLHLMRVKSPSYEK,Cc1cc(C(=O)NCc2ccccc2F)cs1,geom_drugs,True,batch3,-6.303823471069336,0.3506606519222259,0.7669149041175842,1.318020582199097,2.98884654045105,0.7757706046104431,1.0,1.0,0.8823529481887817,0.0,2.345609903335572,0.0,0.0,2.207167863845825,0.2071237415075302,0.0,1.0,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.22727632522583,-6.303823471069336
PLLXXQKZCCYCPW-UHFFFAOYSA-N,PLLXXQKZCCYCPW,CC(C)OC(=O)c1cc(=O)[nH]c2ccccc12,geom_drugs,True,batch3,-4.479506015777588,0.3622972667217254,4.029446125030518,4.601863861083984,1.5062751770019531,0.7528315186500549,0.9354026317596436,0.8235852122306824,0.5882353186607361,0.0,2.357877731323242,0.0,0.0209557339549064,3.6941123008728014,0.0,0.0445492900907993,0.5239973664283752,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1138010248541832,-4.479506015777588
PLXBWHJQWKZRKG-UHFFFAOYSA-M,PLXBWHJQWKZRKG,O=c1ccc2[n+]([O-])c3ccc([O-])cc3oc-2c1,geom_drugs,True,batch3,-7.853973388671875,0.4248834550380707,1.158239722251892,1.503501057624817,3.0804452896118164,0.6594695448875427,1.0,1.0,0.9411764740943908,1.0,1.7122511863708496,0.0,0.0,3.34135365486145,0.6574394106864929,0.0,1.0,0.0,0.0,4.0,17.0,4.0,3.0,0.2694666683673858,0.2691128849983215,-7.853973388671875
PMHOLNWLLZXPAH-UHFFFAOYSA-N,PMHOLNWLLZXPAH,S=C1NCCc2ccc(Cl)cc2C1c1ccccc1Cl,geom_drugs,True,batch3,-4.064800262451172,0.1825232952833175,5.247417449951172,4.239450931549072,0.0537484064698219,0.9553261399269104,0.6817218661308289,0.6817218661308289,0.4000000059604645,0.0,2.26058030128479,0.0,0.0,6.989382266998291,0.7290740609169006,0.0,0.3972970247268677,0.0,0.0,1.0,10.0,0.0,0.0,0.0,0.1846376359462738,-4.064800262451172
PMOKHJAPDZULAY-UHFFFAOYSA-N,PMOKHJAPDZULAY,CN1c2ccc(Cl)cc2C(=O)NC1C1CC=CCC1,geom_drugs,True,batch3,-5.710223197937012,0.270244836807251,4.303947448730469,3.81929349899292,1.1877230405807495,0.8915555477142334,1.0,0.9014156460762024,0.5263158082962036,1.0,1.9584060907363887,0.0,0.0,4.726648330688477,0.6771104335784912,0.0,0.2858293652534485,0.0,0.0,6.0,20.0,2.0,2.0,0.0,0.1840104758739471,-5.710223197937012
PMXBAFJUCVAIOS-ZSOIEALJSA-N,PMXBAFJUCVAIOS,CC/C(C)=N\Nc1nnc(Cl)c2ccccc12,geom_drugs,True,batch3,-4.094203948974609,0.3285872936248779,3.702707767486572,4.246548652648926,1.566617131233215,0.7915125489234924,0.960253894329071,0.7498234510421753,0.5882353186607361,0.0,2.497659683227539,0.0,0.0,2.867156505584717,0.6192758083343506,0.0,1.0,0.0,0.0,8.0,16.0,3.0,0.0,0.0,0.1287836879491806,-4.094203948974609
PMXIYCFNJWDAGU-UHFFFAOYSA-N,PMXIYCFNJWDAGU,CN1CCn2c1nc(N1CCCCC1)nc2=O,geom_drugs,True,batch3,-5.079748630523682,0.3604998290538788,3.554100513458252,2.8090240955352783,1.837069034576416,0.7722437381744385,0.9861973524093628,0.7757669687271118,0.5882353186607361,1.0,2.0850934982299805,0.0,0.0455699265003204,3.610158681869507,0.6590641140937805,0.0475273579359054,0.2511490285396576,0.0,0.0,3.0,17.0,3.0,0.0,0.0,0.0999630019068718,-5.079748630523682
PMXQYLZSJZTRDF-UHFFFAOYSA-N,PMXQYLZSJZTRDF,Brc1ccc(-c2csc3[n+]2CCCCC3)cc1,geom_drugs,True,batch3,-5.398696899414063,0.290272980928421,3.3549740314483643,2.6216747760772705,2.193109035491944,0.8484014272689819,0.9580469131469728,0.896551251411438,0.6470588445663452,0.0,2.2761664390563965,0.0,0.0,4.957968235015869,0.6159563064575195,0.0,0.3157674074172973,0.0,0.0,6.0,15.0,1.0,0.0,0.0,0.1311250776052475,-5.398696899414063
PNJXYMQKYORAQQ-UHFFFAOYSA-N,PNJXYMQKYORAQQ,NC1=NC(=Nc2cccc(Cl)c2)c2ccccc21,geom_drugs,True,batch3,-5.73616886138916,0.3457134068012237,2.809113025665283,3.963788986206055,2.4736099243164062,0.7821075320243835,1.0,0.85518878698349,0.7222222089767456,0.0,2.115010976791382,0.0,0.0,4.404749393463135,0.0,0.0,0.0976000949740409,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.13115756213665,-5.73616886138916
PNLBZRACFPPOFY-UHFFFAOYSA-N,PNLBZRACFPPOFY,CC(=O)c1ccc(NC(=S)N2CCCC2)cc1,geom_drugs,True,batch3,-4.743234157562256,0.3055815994739532,2.1489593982696533,3.761979341506958,2.3615636825561523,0.8240000009536743,1.0,0.8454599976539612,0.7058823704719543,1.0,2.079831123352051,0.0,0.0,4.809826374053955,0.2023440152406692,0.0,0.8420535922050476,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1835165172815323,-4.743234157562256
PNNZEUNXMCNLOQ-FOWTUZBSSA-N,PNNZEUNXMCNLOQ,COc1ccc2[nH]c3c(c2c1)CCC/C3=N\N,geom_drugs,True,batch3,-6.482601642608643,0.3514778912067413,2.913510322570801,2.0354249477386475,1.847870111465454,0.7621791958808899,1.0,0.8195165395736694,0.7058823704719543,1.0,1.8272802829742432,0.0,0.0,3.2534401416778564,0.4894061684608459,0.0,0.2419691383838653,1.0,0.2727941870689392,9.0,14.0,3.0,2.0,0.0425000004470348,0.1233374923467636,-6.482601642608643
POECHIXSIXBYKI-UHFFFAOYSA-N,POECHIXSIXBYKI,CC(=O)Nc1cccc2c1Cc1ccccc1-2,geom_drugs,True,batch3,-4.628921508789063,0.2988991439342499,4.737728595733643,5.146708965301514,1.498099446296692,0.7516272664070129,0.7156356573104858,0.5722878575325012,0.4705882370471954,0.0,2.4535229206085205,0.0,0.0,2.5923190116882324,0.0,0.0,0.5966098308563232,0.0,0.0,1.0,11.0,2.0,1.0,0.0,0.1224592849612236,-4.628921508789063
POGXRPWJRVAECM-UHFFFAOYSA-N,POGXRPWJRVAECM,Cc1cc2c(cc1C)C(c1cc(Br)ccc1F)CC(=O)N2,geom_drugs,True,batch3,-5.676153182983398,0.2509113550186157,3.854170322418213,2.7521748542785645,0.9372259378433228,0.9617778062820436,1.0,0.9970521926879884,0.523809552192688,1.0,1.790464997291565,0.0,0.0,4.518230438232422,0.5419264435768127,0.0,0.2629411816596985,0.0,0.0,7.0,20.0,1.0,1.0,0.0,0.1358188688755035,-5.676153182983398
POIOHLGVMZIVHW-UHFFFAOYSA-N,POIOHLGVMZIVHW,CN1Cc2cccnc2N(C)Cc2cc(Cl)ccc21,geom_drugs,True,batch3,-5.368131637573242,0.2357791811227798,4.849521636962891,4.099067211151123,1.0856194496154783,0.8819785118103027,0.8047131299972534,0.6817218661308289,0.5263158082962036,0.0,2.195506811141968,0.0,0.0009545958600938,7.654385089874268,0.5315812826156616,0.1361720860004425,0.2150034308433532,0.0,0.0,3.0,11.0,2.0,1.0,0.0,0.2065522819757461,-5.368131637573242
PORBEPWKQBWEGX-UHFFFAOYSA-N,PORBEPWKQBWEGX,O=C(NCCc1ccccc1)c1c(F)cccc1F,geom_drugs,True,batch3,-6.711779594421387,0.3159378468990326,1.6868526935577393,1.2899850606918335,2.44815731048584,0.8234552145004272,1.0,1.0,0.8421052694320679,0.0,2.2710297107696533,0.0,0.0,2.1220061779022217,0.0913837850093841,0.0,0.6475744843482971,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.3386774063110351,-6.711779594421387
POYSSAUIZAGEPU-UHFFFAOYSA-N,POYSSAUIZAGEPU,CC1=CC(C)(C)NC(=S)N1c1cccc(C)c1,geom_drugs,True,batch3,-4.15355396270752,0.2457983940839767,5.123466491699219,4.893905162811279,0.2935863733291626,0.8507527112960815,0.7853756546974182,0.7238799929618835,0.4705882370471954,0.0,2.22424578666687,0.0,0.0,6.469405651092529,0.2509634792804718,0.0,0.3986515998840332,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.1860935091972351,-4.15355396270752
PPCZPGGYTZMWAM-UHFFFAOYSA-N,PPCZPGGYTZMWAM,Cc1ccc2c(NC(=O)C3CC3)cccc2n1,geom_drugs,True,batch3,-5.323459625244141,0.3489938974380493,3.0960092544555664,3.932224988937378,1.629080057144165,0.7652760148048401,1.0,1.0,0.7647058963775635,1.0,1.9394806623458865,0.0,0.0,5.685818195343018,0.3483209609985351,0.0,0.7052950263023376,0.0,0.0,2.0,19.0,2.0,1.0,0.0,0.1964652836322784,-5.323459625244141
PPDACQYKRIUTRC-UHFFFAOYSA-N,PPDACQYKRIUTRC,CCc1cccc2c(C(=S)N3CCCC3)c[nH]c12,geom_drugs,True,batch3,-3.873542070388794,0.2152179926633834,5.18735933303833,4.662503242492676,0.5986326932907104,0.8748673796653748,0.7116138935089111,0.6501182317733765,0.3888888955116272,0.0,2.427658796310425,0.0,0.0,6.570335865020752,0.5410249829292297,0.0,0.4722520411014557,0.0,0.0,5.0,14.0,1.0,2.0,0.0,0.1189402416348457,-3.873542070388794
PPQYDKFQHSINPX-UHFFFAOYSA-N,PPQYDKFQHSINPX,O=CNC1CCCc2c1[nH]c1ccc(Cl)cc21,geom_drugs,True,batch3,-6.978253364562988,0.3442849814891815,2.04202651977539,3.401841163635254,2.6187422275543213,0.7711827754974365,1.0,1.0,0.8235294222831726,1.0,2.0194218158721924,0.0,0.0,1.964133858680725,0.4757368862628937,0.0,0.6142085194587708,1.0,0.6240596771240234,8.0,20.0,3.0,2.0,0.0,0.1496660709381103,-6.978253364562988
PPTIUJYVYBPVEZ-UHFFFAOYSA-N,PPTIUJYVYBPVEZ,Cc1nc2c(c3c1[nH]c1ccccc13)C(=O)CC(C)(C)C2,geom_drugs,True,batch3,-5.295030117034912,0.2246513962745666,4.800867080688477,3.651528596878052,0.7097479104995728,0.935197114944458,0.8550686836242676,0.7676295638084412,0.4761904776096344,1.0,1.6555429697036743,0.0,0.009811133146286,6.482147216796875,0.7317380905151367,0.1449864953756332,0.2408604472875595,0.0,0.0,1.0,13.0,1.0,1.0,0.0,0.1255044043064117,-5.295030117034912
PPVWIMFCTNWERR-GDNBJRDFSA-N,PPVWIMFCTNWERR,Cc1ccc2c(c1)/C(=C/c1ccccc1C)C(=O)N2,geom_drugs,True,batch3,-7.449227809906006,0.2993912994861603,1.858541369438172,1.3747831583023071,2.295094013214112,0.8508673906326294,1.0,1.0,0.7894737124443054,0.0,2.107578754425049,0.0,0.0,2.089434862136841,0.5034505724906921,0.0,0.6477962732315063,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.1600581854581833,-7.449227809906006
PQAATMCMRBDYEJ-UHFFFAOYSA-N,PQAATMCMRBDYEJ,CC1(C)CC(=O)C=C(Nc2cccc(F)c2)C1,geom_drugs,True,batch3,-6.867319107055664,0.300280898809433,2.945288181304932,2.4504878520965576,2.344074010848999,0.7930609583854675,0.9316830039024352,0.8442438840866089,0.6470588445663452,2.0,1.732630491256714,0.0,0.0,5.577894687652588,0.2026421129703521,0.0,0.3900880515575409,1.0,0.9324710965156556,6.0,15.0,1.0,2.0,0.0,0.1749757826328277,-6.867319107055664
PQDBRNHOQMVKBC-UHFFFAOYSA-N,PQDBRNHOQMVKBC,FC(F)(F)c1ccccc1CCN1CCNCC1,geom_drugs,True,batch3,-6.705854892730713,0.3245066106319427,0.4302326440811157,1.869617938995361,3.389309883117676,0.8288458585739136,1.0,1.0,1.0,0.0,2.204550504684448,0.0,0.0267697758972644,4.669472217559815,0.0,0.0918592810630798,0.9006935954093933,0.0,0.0,7.0,28.0,2.0,0.0,0.0,0.3076152205467224,-6.705854892730713
PQDDUTMALVJANE-UHFFFAOYSA-N,PQDDUTMALVJANE,O=C(CCn1cccc1)Nc1ccc(F)cc1,geom_drugs,True,batch3,-5.679834842681885,0.3553108870983124,1.6371183395385742,1.4063479900360107,2.553042411804199,0.7574193477630615,1.0,1.0,0.8235294222831726,1.0,2.095515727996826,0.0,0.0,1.5202728509902954,0.618602991104126,0.0,0.7961412072181702,1.0,0.8601831793785095,10.0,21.0,3.0,2.0,0.0,0.1962178200483322,-5.679834842681885
PQHIYAFLKIGSLE-UHFFFAOYSA-N,PQHIYAFLKIGSLE,CSc1ccccc1NC(=O)c1csc(C)c1,geom_drugs,True,batch3,-6.0466790199279785,0.3168046772480011,0.8706823587417603,1.0987112522125244,2.8060104846954346,0.8221362233161926,1.0,1.0,0.9411764740943908,0.0,2.331857681274414,0.0,0.0,1.4755150079727173,0.6598595380783081,0.0,1.0,0.0,0.0,10.0,21.0,2.0,1.0,0.0,0.2018012106418609,-6.0466790199279785
PQHWWRAXRWCRIG-UHFFFAOYSA-N,PQHWWRAXRWCRIG,COc1ccccc1C(=O)NCc1ccco1,geom_drugs,True,batch3,-5.982187747955322,0.3681821227073669,0.0928294584155082,1.8102754354476929,3.3762710094451904,0.7538638114929199,1.0,1.0,1.0,0.0,2.31948184967041,0.0,0.0,2.1868488788604736,0.0226856190711259,0.0,0.7588098645210266,0.0,0.0,2.0,24.0,4.0,2.0,0.0,0.1823820322751999,-5.982187747955322
PQPVBXCOPBPDTC-UHFFFAOYSA-N,PQPVBXCOPBPDTC,Oc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1,geom_drugs,True,batch3,-5.481655597686768,0.34153613448143,2.538437366485596,2.0716888904571533,2.4764649868011475,0.7760573625564575,1.0,0.9548940062522888,0.7368420958518982,1.0,1.7301604747772217,0.0,0.0024464249145239,5.692110061645508,0.5814963579177856,0.0115568805485963,0.4294078648090362,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1530996263027191,-5.481655597686768
PQTNTLAURNVWGR-UHFFFAOYSA-N,PQTNTLAURNVWGR,CC1=Nc2ccccc2N=C(N)C1c1ccccc1,geom_drugs,True,batch3,-6.124030113220215,0.2911801636219024,3.500267505645752,4.745018482208252,2.446087598800659,0.8476558923721313,1.0,0.8932783007621765,0.6842105388641357,1.0,1.6979169845581057,0.0,0.0,4.642704010009766,0.4456803798675537,0.0,1.0,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1171149611473083,-6.124030113220215
PQULAJJCGUYCIM-UHFFFAOYSA-N,PQULAJJCGUYCIM,CSc1nc2[nH]c3c(c2c2ncnn12)CCCC3,geom_drugs,True,batch3,-6.217424392700195,0.3273601233959198,2.554976224899292,3.862489938735962,2.352543830871582,0.7930609583854675,1.0,0.7935730814933777,0.8333333134651184,1.0,1.7245770692825315,0.0,0.0,1.5162043571472168,0.5194159746170044,0.0,1.0,0.0,0.0,2.0,14.0,5.0,1.0,0.0,0.2768075466156006,-6.217424392700195
PQYWQBHBAVCIGA-UHFFFAOYSA-N,PQYWQBHBAVCIGA,Cc1cccc(NC(=S)Nc2ccccn2)c1,geom_drugs,True,batch3,-5.48782205581665,0.3169328272342682,3.3383593559265137,4.392556667327881,2.793773889541626,0.7892186641693115,0.946696639060974,0.7716982960700989,0.5882353186607361,1.0,1.949557423591613,0.0,0.0,4.798252582550049,0.0,0.0,0.2367057502269745,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.2146774232387542,-5.48782205581665
PRFIVCWVSORYRV-UHFFFAOYSA-N,PRFIVCWVSORYRV,CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1,geom_drugs,True,batch3,-6.97645378112793,0.2970818281173706,1.249170422554016,1.357595920562744,2.754451036453247,0.8375340700149536,1.0,1.0,0.8888888955116272,1.0,1.832763075828552,0.0,0.0,3.8652501106262207,0.349660575389862,0.0,0.8172464370727539,0.0,0.0,6.0,27.0,3.0,2.0,0.0,0.129937469959259,-6.97645378112793
PRGHGGAVSANLLK-UHFFFAOYSA-N,PRGHGGAVSANLLK,Cc1cccc(Nc2nc(Cl)ncc2F)c1C,geom_drugs,True,batch3,-5.878264904022217,0.3610172271728515,1.6002564430236816,2.97478461265564,2.686875104904175,0.7627527117729187,1.0,1.0,0.9411764740943908,0.0,2.13506817817688,0.0,0.0,5.298583507537842,0.3109292984008789,0.0,0.8222148418426514,0.0,0.0,8.0,22.0,3.0,1.0,0.0,0.2198303788900375,-5.878264904022217
PRPKDAOJFGGIEJ-UHFFFAOYSA-N,PRPKDAOJFGGIEJ,Cn1nccc1NS(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch3,-4.238588809967041,0.3669680655002594,3.0773797035217285,4.1326165199279785,2.498816728591919,0.737433671951294,0.9820948839187622,0.5722878575325012,0.7058823704719543,1.0,1.752515196800232,0.0,0.0,4.11529016494751,0.3064128756523132,0.0,0.117217518389225,0.0,0.0,6.0,11.0,5.0,0.0,0.066500000655651,0.1966739892959594,-4.238588809967041
PRXJRQGRALJKMP-UHFFFAOYSA-O,PRXJRQGRALJKMP,Cc1ccc2nc(N3CC[NH+](C)CC3)[nH]c2c1,geom_drugs,True,batch3,-6.577015399932861,0.3309341371059418,2.3801677227020264,3.291260004043579,3.24660873413086,0.8022652268409729,1.0,0.8973469734191895,0.7058823704719543,0.0,2.212895393371582,0.0,0.0007997383945621,7.441878795623779,0.1766755431890487,0.1437478512525558,0.797667920589447,0.0,0.0,6.0,18.0,3.0,0.0,0.0,0.1009045839309692,-6.577015399932861
PSFYSACMOWUAEB-UHFFFAOYSA-N,PSFYSACMOWUAEB,Cc1ccc(OC(=S)Nc2ccccc2)c(C)c1,geom_drugs,True,batch3,-6.097024917602539,0.2967843413352966,1.833289742469788,3.1609442234039307,2.1423604488372803,0.8556845784187317,1.0,1.0,0.8333333134651184,0.0,2.146790027618408,0.0,0.0,3.012654066085815,0.562312662601471,0.0,0.8206356167793274,0.0,0.0,8.0,23.0,2.0,2.0,0.0,0.1489533483982086,-6.097024917602539
PSSWPTDMULHOLW-UHFFFAOYSA-N,PSSWPTDMULHOLW,CN(Cc1ccccc1)Cc1c(F)cccc1F,geom_drugs,True,batch3,-6.97376012802124,0.345595121383667,1.851619005203247,3.1454007625579834,2.48269271850586,0.8198422789573669,1.0,1.0,0.7777777910232544,0.0,2.365870475769043,0.0,0.0605960711836814,3.856861352920532,0.0,0.1349958330392837,0.4269111454486847,0.0,0.0,1.0,23.0,1.0,0.0,0.0,0.1611664891242981,-6.97376012802124
PSTUKXJBMHKBAR-UHFFFAOYSA-N,PSTUKXJBMHKBAR,COc1cccc(NC(=O)c2cccnc2)c1,geom_drugs,True,batch3,-5.051594734191895,0.3747197687625885,1.0928840637207031,2.571240901947021,2.9499123096466064,0.7457777857780457,1.0,1.0,0.8823529481887817,0.0,2.317251682281494,0.0,0.0,2.178515911102295,0.0,0.0,0.6647732853889465,0.0,0.0,0.0,19.0,3.0,1.0,0.0,0.1220104247331619,-5.051594734191895
PSXFQOQXPFZDKL-UHFFFAOYSA-N,PSXFQOQXPFZDKL,Cc1ccccc1N=C1N=C(N)c2ccccc21,geom_drugs,True,batch3,-6.217220306396484,0.3303892910480499,2.434413194656372,1.9199885129928589,2.455607414245605,0.789046585559845,1.0,0.9929835200309752,0.7222222089767456,1.0,1.5996824502944946,0.0,0.0,2.245029926300049,0.5817407965660095,0.0,0.7718361020088196,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.0748682469129562,-6.217220306396484
PUIYIJWJYXUFGR-UHFFFAOYSA-N,PUIYIJWJYXUFGR,O=C(NCc1ccccc1)c1ccccc1Br,geom_drugs,True,batch3,-6.16831636428833,0.3317201733589172,0.6894269585609436,1.457538604736328,3.03829574584961,0.8006881475448608,1.0,1.0,0.9411764740943908,0.0,2.359950065612793,0.0,0.0,1.241843581199646,0.7137283086776733,0.0,0.679189145565033,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.1859212815761566,-6.16831636428833
PUNDIKJAFURLNT-UHFFFAOYSA-N,PUNDIKJAFURLNT,O=C1Nc2ccccc2C1Cc1ccccn1,geom_drugs,True,batch3,-6.8182477951049805,0.3720656633377075,1.8999085426330569,3.379181146621704,2.3949050903320312,0.7366595268249512,1.0,0.9929835200309752,0.8235294222831726,1.0,1.871478796005249,0.0,0.0,3.259997844696045,0.0,0.0,0.4219694435596466,0.0,0.0,3.0,18.0,3.0,1.0,0.0,0.1831963807344436,-6.8182477951049805
PUQSDJZESAQGQS-VGKGQJMESA-N,PUQSDJZESAQGQS,C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3C1CC[C@@H]2O,geom_drugs,True,batch3,-7.241556167602539,0.2505052387714386,2.173595428466797,1.4351235628128052,2.078906536102295,0.9641290307044984,1.0,1.0,0.75,1.0,1.8355759382247925,0.0,0.0,4.777013778686523,0.0,0.0,0.3204361498355865,0.0,0.0,11.0,31.0,1.0,0.0,0.0,0.2709880769252777,-7.241556167602539
PUVZCEPDJVEPDE-UHFFFAOYSA-N,PUVZCEPDJVEPDE,COc1ccc(C2=NCCNC(C(F)(F)F)=C2)cc1,geom_drugs,True,batch3,-5.199942588806152,0.3206716179847717,2.9633967876434326,4.021792411804199,2.5034430027008057,0.8164587616920471,1.0,0.9711086750030518,0.6315789222717285,0.0,2.2838947772979736,0.0,0.0001468667760491,6.880914211273193,0.1938253939151764,0.0086902342736721,0.5224729776382446,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.0790928602218627,-5.199942588806152
PVNMONRFCZGVLG-UHFFFAOYSA-N,PVNMONRFCZGVLG,Cc1cc(SCC2=NNC(=O)C2)c(Cl)cc1Cl,geom_drugs,True,batch3,-6.128970623016357,0.309364765882492,0.7609595060348511,1.1206835508346558,3.0095090866088867,0.8182939291000366,1.0,0.9548940062522888,0.8823529481887817,1.0,1.84186053276062,0.0,0.0,4.393058776855469,0.0,0.0,0.564248263835907,0.0,0.0,3.0,16.0,3.0,0.0,0.0,0.1479049772024154,-6.128970623016357
PVQFQDKLSGQFMD-UHFFFAOYSA-N,PVQFQDKLSGQFMD,O=C1CC(=O)N(c2ccc(Cl)cc2Cl)C(=O)N1,geom_drugs,True,batch3,-6.768519878387451,0.4037984907627105,0.5175131559371948,1.2827136516571045,3.0605456829071045,0.7270824313163757,1.0,0.9289505481719972,0.9411764740943908,0.0,2.2393062114715576,0.0,0.0313509590923786,1.9978233575820925,0.3392175137996673,0.0449950322508811,0.7845422625541687,0.0,0.0,2.0,15.0,5.0,1.0,0.1080000028014183,0.1306598782539367,-6.768519878387451
PWBAVXIURTVDQW-UHFFFAOYSA-N,PWBAVXIURTVDQW,Cc1ccnc(N2C(=O)OC(C)(C)C2(C)O)c1,geom_drugs,True,batch3,-7.058005809783936,0.3675406575202942,0.989514410495758,1.4181193113327026,3.0899477005004883,0.7774336934089661,1.0,1.0,0.9411764740943908,0.0,2.472747564315796,0.0,0.0404120795428752,1.6975455284118652,0.2605820000171661,0.0710562020540237,0.8249379992485046,1.0,0.3550687432289123,6.0,21.0,5.0,2.0,0.0443333350121974,0.118838295340538,-7.058005809783936
PWJJSRDWEVVGNK-UHFFFAOYSA-N,PWJJSRDWEVVGNK,CCCC1CCc2c(c3ccccc3[nH]c2=O)O1,geom_drugs,True,batch3,-4.568197250366211,0.3122062981128692,4.432890892028809,5.210812568664551,1.622148036956787,0.8227670192718506,0.9832678437232972,0.927359104156494,0.5,0.0,2.2683117389678955,0.0,0.0,6.731490135192871,0.0603195391595363,0.0,0.2777763903141022,0.0,0.0,4.0,21.0,1.0,1.0,0.0,0.1429757922887802,-4.568197250366211
PWJUBTOPMCVVII-UHFFFAOYSA-N,PWJUBTOPMCVVII,CC(=O)N1CCc2cc3nc(C)cc(C)c3cc21,geom_drugs,True,batch3,-5.810085296630859,0.3246880173683166,3.0864832401275635,4.256100654602051,2.133549928665161,0.8128172159194946,1.0,0.9711086750030518,0.6666666865348816,0.0,2.1850850582122803,0.0,0.0035258757416158,6.729294776916504,0.0,0.1587382704019546,0.5149299502372742,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.212441012263298,-5.810085296630859
PWLPSXPCUHUSAT-UHFFFAOYSA-N,PWLPSXPCUHUSAT,Oc1ccc(NC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch3,-5.2616167068481445,0.3319625854492187,2.7348318099975586,4.0919718742370605,2.1799890995025635,0.7755125164985657,0.9643957614898682,0.6201061010360718,0.6470588445663452,1.0,1.848368048667908,0.0,0.0,2.3401386737823486,0.9448203444480896,0.0,0.7175982594490051,1.0,0.7572821974754333,4.0,11.0,3.0,3.0,0.0,0.1518505066633224,-5.2616167068481445
PWTKLSWILOLQHF-UHFFFAOYSA-N,PWTKLSWILOLQHF,NC1=NC2(CCCC2)n2c(nc3ccccc32)N1,geom_drugs,True,batch3,-5.347967624664307,0.2911621630191803,4.378809928894043,4.818725109100342,1.4425365924835205,0.7801576852798462,0.7690408825874329,0.6201061010360718,0.5,1.0,1.691605806350708,0.0,0.0259428676217794,4.769634246826172,0.3893179297447204,0.0480304211378097,0.7215433716773987,0.0,0.0,1.0,10.0,2.0,0.0,0.0548666678369045,0.189424991607666,-5.347967624664307
PWWCDTYUYPOAIU-DHZHZOJOSA-N,PWWCDTYUYPOAIU,O=C(/C=C/c1ccc(O)cc1)c1ccccc1,geom_drugs,True,batch3,-5.682936668395996,0.344560831785202,3.035084247589112,4.323943138122559,2.650611162185669,0.7575053572654724,0.9572774171829224,0.8195165395736694,0.6470588445663452,1.0,1.8138281106948853,0.0,0.0,2.151190280914306,0.9492491483688354,0.0,1.0,1.0,0.9129804372787476,4.0,15.0,2.0,1.0,0.0,0.1315329819917678,-5.682936668395996
PWWCDTYUYPOAIU-UHFFFAOYSA-N,PWWCDTYUYPOAIU,O=C(C=Cc1ccc(O)cc1)c1ccccc1,geom_drugs,True,batch3,-5.682936668395996,0.34601891040802,3.035084247589112,4.323943138122559,2.650611162185669,0.7556989192962646,0.9572774171829224,0.8195165395736694,0.6470588445663452,1.0,1.8138281106948853,0.0,0.0,2.151190280914306,0.9492491483688354,0.0,1.0,1.0,0.9129804372787476,4.0,15.0,2.0,1.0,0.0,0.1315329819917678,-5.682936668395996
PWWVAXIEGOYWEE-UHFFFAOYSA-O,PWWVAXIEGOYWEE,CC(CN1c2ccccc2Sc2ccccc21)[NH+](C)C,geom_drugs,True,batch3,-3.4972074031829834,0.2702197134494781,4.810574531555176,5.181421756744385,1.4427763223648071,0.9820501804351808,0.829065203666687,0.6801304221153259,0.3499999940395355,0.0,2.277306318283081,0.0,0.1225530058145523,3.037766695022583,0.5895698070526123,0.1233620569109916,1.0,0.0,0.0,3.0,16.0,2.0,2.0,0.0,0.1529898196458816,-3.4972074031829834
PWYXIEYQBHGUIV-QMTHXVAHSA-O,PWYXIEYQBHGUIV,C=CC[C@@H]1Cc2c(Br)ccc(Br)c2[C@@H](CC=C)[NH2+]1,geom_drugs,True,batch3,-3.5582990646362305,0.2258004993200302,4.943095207214356,5.251011848449707,1.3827720880508425,0.9563871026039124,0.8009147047996521,0.8009147047996521,0.4444444477558136,1.0,1.844675898551941,0.0,0.05262266471982,5.168884754180908,0.4059281051158905,0.1386945247650146,1.0,0.0,0.0,2.0,15.0,0.0,1.0,0.0,0.1613680869340896,-3.5582990646362305
PXAJVLWTDLKLRV-UHFFFAOYSA-N,PXAJVLWTDLKLRV,CC(NC(=O)c1ccncc1)c1ccccc1,geom_drugs,True,batch3,-5.7809834480285645,0.340300053358078,2.292806625366211,3.875608205795288,2.327815294265747,0.7762293815612793,1.0,0.9711086750030518,0.7058823704719543,1.0,2.0393762588500977,0.0,0.0,3.932785749435425,0.3287264704704284,0.0,0.1012421250343322,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.1474195569753646,-5.7809834480285645
PXAPWOCUPRXKAB-UHFFFAOYSA-N,PXAPWOCUPRXKAB,CC12CN3CC(C)(CN(C1)C3c1ccco1)C2=O,geom_drugs,True,batch3,-5.907098293304443,0.3102632761001587,3.817837715148926,4.568362712860107,1.7800527811050415,0.8190680742263794,0.9765417575836182,0.7716982960700989,0.6111111044883728,1.0,1.825679302215576,0.0,0.0161845833063125,5.712271213531494,0.0,0.1568175107240677,0.3199786841869354,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.149390771985054,-5.907098293304443
PXGORNNIVKDFSH-UHFFFAOYSA-N,PXGORNNIVKDFSH,Cc1cc(C(F)(F)F)n(-c2ccc(N)cc2)n1,geom_drugs,True,batch3,-5.201626777648926,0.4061875939369201,2.812258005142212,3.706121921539306,1.8740878105163568,0.7066953182220459,1.0,0.8689712882041931,0.8235294222831726,0.0,2.413940191268921,0.0,0.0019782336894422,5.237192153930664,0.1901752650737762,0.0111661767587065,0.6506507992744446,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1432934999465942,-5.201626777648926
PXNMNABLQWUMCX-UHFFFAOYSA-N,PXNMNABLQWUMCX,CC1(C)C=Cc2c(c3ccccc3[nH]c2=O)O1,geom_drugs,True,batch3,-5.644235134124756,0.3118297159671783,4.093780517578125,3.2846720218658447,1.203837275505066,0.7435699105262756,0.7813069820404053,0.6938678622245789,0.529411792755127,1.0,1.7410224676132202,0.0,0.0,4.567977428436279,0.5026702284812927,0.0,0.5559548735618591,0.0,0.0,2.0,11.0,1.0,2.0,0.0,0.1673317700624466,-5.644235134124756
PXWBGEKQAAAXPG-UHFFFAOYSA-N,PXWBGEKQAAAXPG,CCC(=O)Nc1cccc2c1C(=O)N(C)C2=O,geom_drugs,True,batch3,-6.334768295288086,0.3733293712139129,2.5463201999664307,3.931172370910645,2.1826422214508057,0.7350824475288391,1.0,0.86733478307724,0.8235294222831726,1.0,1.902065873146057,0.0,0.0,3.216531991958618,0.0,0.0,0.3435752391815185,0.0,0.0,5.0,15.0,4.0,1.0,0.0864000022411346,0.1743789166212082,-6.334768295288086
PYDMNORWRJGVHA-UHFFFAOYSA-N,PYDMNORWRJGVHA,Nc1cccc(C(=O)Nc2ccccc2Cl)c1,geom_drugs,True,batch3,-6.608888149261475,0.3494302332401275,1.015955090522766,2.5199761390686035,2.9279990196228027,0.7647311687469482,1.0,1.0,0.9411764740943908,1.0,1.962554216384888,0.0,0.0,3.1829845905303955,0.0,0.0,0.4085546731948852,0.0,0.0,1.0,19.0,2.0,2.0,0.0,0.1304908990859985,-6.608888149261475
PYLWKSBLYCYISE-UHFFFAOYSA-N,PYLWKSBLYCYISE,Cc1cc(F)ccc1NC(=O)c1cccnc1,geom_drugs,True,batch3,-5.760515213012695,0.3863503634929657,0.9185094237327576,2.529606819152832,2.823888301849365,0.731297492980957,1.0,1.0,0.9411764740943908,0.0,2.4104700088500977,0.0,0.0,3.326361894607544,0.4152761697769165,0.0,0.7930359244346619,0.0,0.0,2.0,20.0,3.0,1.0,0.0,0.1323193311691284,-5.760515213012695
PZGJVWGHJXLBFJ-NTMALXAHSA-N,PZGJVWGHJXLBFJ,Nc1ccc2c(c1)C/C(=C/c1ccco1)C2=O,geom_drugs,True,batch3,-6.667603969573975,0.3907071053981781,0.3436514139175415,1.7275265455245972,3.158769369125366,0.7257921099662781,1.0,1.0,1.0,0.0,2.2703094482421875,0.0,0.0,1.4075963497161863,0.6104807257652283,0.0,1.0,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.1446237117052078,-6.667603969573975
PZHGBWKPRMYCEF-UHFFFAOYSA-N,PZHGBWKPRMYCEF,Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O,geom_drugs,True,batch3,-7.033967018127441,0.3817206025123596,1.0953733921051023,1.0295778512954712,2.8397536277771,0.7245017886161804,1.0,1.0,0.9444444179534912,1.0,1.8742393255233765,0.0,0.0,5.070619106292725,0.6015726327896118,0.0,0.3772068321704864,0.0,0.0,5.0,18.0,3.0,2.0,0.2548750042915344,0.2166604399681091,-7.033967018127441
PZHSWXZQRBFJRO-UHFFFAOYSA-N,PZHSWXZQRBFJRO,CN1CCc2ccccc2C1C1CCNCC1,geom_drugs,True,batch3,-5.863325595855713,0.3003608286380768,3.3068337440490723,4.13162899017334,2.107344388961792,0.8504659533500671,1.0,1.0,0.6470588445663452,0.0,2.1540844440460205,0.0,0.0016625443240627,7.044795036315918,0.145827054977417,0.1339020729064941,0.2988889813423157,0.0,0.0,5.0,21.0,1.0,1.0,0.0,0.1912056058645248,-5.863325595855713
PZYNAAWDMPCHOX-UHFFFAOYSA-O,PZYNAAWDMPCHOX,Cc1cc2c(cc1C)[NH+](Cc1ccccc1)C1=NCCCN12,geom_drugs,True,batch3,-5.406745910644531,0.2199981212615966,4.604694843292236,5.558975696563721,1.892859697341919,1.020960569381714,0.8591373562812805,0.7976417541503906,0.409090906381607,0.0,2.177300930023194,0.0,0.0029247729107737,6.102705955505371,0.127454787492752,0.0480763055384159,0.2601536810398102,0.0,0.0,1.0,16.0,1.0,0.0,0.0,0.1259897351264953,-5.406745910644531
QAFBQCBWJDSEAJ-UHFFFAOYSA-N,QAFBQCBWJDSEAJ,CC(=O)Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl,geom_drugs,True,batch3,-7.230301380157471,0.3521305620670318,2.5051305294036865,3.855704784393311,2.1727733612060547,0.7673691511154175,1.0,0.7461751699447632,0.7777777910232544,1.0,1.7607004642486572,0.0,0.0106892753392457,1.727738618850708,0.3962171375751495,0.0183775406330823,0.7567004561424255,0.0,0.0,3.0,13.0,3.0,1.0,0.0405000001192092,0.1334063410758972,-7.230301380157471
QARNMUZWJBKPSJ-UHFFFAOYSA-N,QARNMUZWJBKPSJ,O=C(Nc1cccc(C(F)(F)F)c1)c1ccco1,geom_drugs,True,batch3,-5.021979331970215,0.3958626091480255,1.919413566589356,3.4889450073242188,2.383676767349243,0.7214623689651489,1.0,0.9410965442657472,0.7777777910232544,0.0,2.464008092880249,0.0,0.0039287689141929,5.3738627433776855,0.4461283981800079,0.0128038497641682,0.7571304440498352,0.0,0.0,0.0,16.0,3.0,2.0,0.0,0.1316801458597183,-5.021979331970215
QATZPUHVCPVXMY-UHFFFAOYSA-N,QATZPUHVCPVXMY,Cc1ccc(S(=O)(=O)Cc2ccccc2Cl)cc1,geom_drugs,True,batch3,-6.258821487426758,0.297396719455719,1.1214251518249512,2.529681205749512,2.8576536178588867,0.8545376062393188,1.0,1.0,0.8333333134651184,0.0,2.3425111770629883,0.0,0.0,2.386688232421875,0.0,0.0,1.0,0.0,0.0,3.0,20.0,2.0,0.0,0.0,0.1696574836969375,-6.258821487426758
QAXKEZGOMLRGLA-UHFFFAOYSA-N,QAXKEZGOMLRGLA,c1ccc2c3c(ccc2c1)OCC1CONC31,geom_drugs,True,batch3,-5.461077690124512,0.3855989277362823,3.760292053222656,4.324859142303467,1.7734737396240234,0.7300358414649963,0.9929835200309752,0.9929835200309752,0.6470588445663452,0.0,2.177546262741089,0.0,0.0,5.946488857269287,0.0,0.0,0.2207035422325134,0.0,0.0,4.0,18.0,0.0,1.0,0.0,0.1709356158971786,-5.461077690124512
QBCWBGNWWUUKHQ-UHFFFAOYSA-N,QBCWBGNWWUUKHQ,O=C(CCNc1ccc(F)cc1)c1ccco1,geom_drugs,True,batch3,-5.680218696594238,0.365229457616806,1.4826948642730713,3.050466537475586,2.6060214042663574,0.7451469302177429,1.0,0.9711086750030518,0.7647058963775635,1.0,2.09352970123291,0.0,0.0,2.4934773445129395,0.0,0.0,0.7334784269332886,0.0,0.0,9.0,19.0,3.0,2.0,0.0,0.1646879911422729,-5.680218696594238
QBJJRDVOLFIZEN-UHFFFAOYSA-O,QBJJRDVOLFIZEN,Oc1ccc(CC2CC3CC[NH+]2CC3)cc1O,geom_drugs,True,batch3,-7.009038925170898,0.3062863051891327,1.138591766357422,2.5041637420654297,3.0553338527679443,0.8171756267547607,1.0,1.0,0.9411764740943908,3.0,1.7883774042129517,0.0,0.0359262749552726,4.855134963989258,0.0,0.1425202488899231,0.5974916219711304,0.0,0.0,5.0,24.0,3.0,3.0,0.0,0.1867684870958328,-7.009038925170898
QBPFLULOKWLNNW-UHFFFAOYSA-N,QBPFLULOKWLNNW,O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,geom_drugs,True,batch3,-4.066848278045654,0.3067134320735931,4.798192977905273,3.9536499977111816,1.3091635704040527,0.7081863880157471,0.6500713229179382,0.5682191252708435,0.4444444477558136,1.0,2.0919976234436035,0.0,0.0,3.627187013626098,0.3323095142841339,0.0,0.3342438042163849,1.0,0.2718220949172973,3.0,8.0,1.0,1.0,0.0608333349227905,0.3186040222644806,-4.066848278045654
QBXUIWRVPNNSEM-FNORWQNLSA-N,QBXUIWRVPNNSEM,Cc1ccc(C(=O)/C=C/c2ccco2)c(O)c1,geom_drugs,True,batch3,-5.692634105682373,0.3734218776226043,0.520331084728241,2.153115749359131,3.081658363342285,0.7473835349082947,1.0,1.0,0.8823529481887817,0.0,2.4340739250183105,0.0,0.0,2.0421974658966064,0.9687129855155944,0.0,1.0,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1438603550195694,-5.692634105682373
QBXXBKMXSBABBH-UHFFFAOYSA-N,QBXXBKMXSBABBH,Cc1ccc(NC(=S)c2ccncc2)c(C)c1,geom_drugs,True,batch3,-5.553935050964356,0.3267334699630737,2.555267572402954,3.618598461151123,2.986204147338867,0.807627260684967,1.0,0.8973469734191895,0.6470588445663452,0.0,2.27579116821289,0.0,0.0,3.764399528503418,0.0,0.0,0.7218537330627441,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.1774042248725891,-5.553935050964356
QCQCIMQHINIDLY-SAPNQHFASA-N,QCQCIMQHINIDLY,CC1(C)C/C(=N\O)c2cc3c(nc2C1)CCCC3,geom_drugs,True,batch3,-5.610327243804932,0.3012701570987701,3.0626165866851807,2.254809617996216,1.9828810691833496,0.8581505417823792,1.0,0.9970521926879884,0.6111111044883728,0.0,2.3737218379974365,0.0,0.0128550734370946,6.450620174407959,0.5134072303771973,0.1804351955652237,0.3769097328186035,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.1755628138780594,-5.610327243804932
QCQQBGUXFXOGHH-UHFFFAOYSA-N,QCQQBGUXFXOGHH,O=C1NCCNC1(c1c[nH]c2ccccc12)C(F)(F)F,geom_drugs,True,batch3,-5.952346324920654,0.2498876899480819,4.400128364562988,5.144085884094238,1.8765934705734253,0.8202723860740662,0.807250440120697,0.7198113203048706,0.449999988079071,2.0,1.638250470161438,0.0,7.782493048580363e-05,7.410262107849121,0.0,0.0130845261737704,0.346669852733612,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.2113332748413086,-5.952346324920654
QDQNQQPXAIJIJW-UHFFFAOYSA-N,QDQNQQPXAIJIJW,S=C(NCc1ccco1)Nc1ccccc1Cl,geom_drugs,True,batch3,-4.8343658447265625,0.2977310121059418,4.163455486297607,3.74747633934021,0.6545373201370239,0.796129047870636,0.8906340003013611,0.5722878575325012,0.5882353186607361,1.0,2.0839743614196777,0.0,0.0,4.222681999206543,0.4281206130981445,0.0,1.0,0.0,0.0,4.0,11.0,3.0,3.0,0.0,1.0,-4.8343658447265625
QDXAWXXELADXKG-UHFFFAOYSA-N,QDXAWXXELADXKG,Nc1c2c(nc3sc4c(c13)CCCC4)-c1ccccc1CC2,geom_drugs,True,batch3,-5.490769863128662,0.2993338406085968,4.120445251464844,4.827679634094238,1.5215153694152832,0.9888745546340942,1.0,1.0,0.5909090638160706,1.0,2.0252902507781982,0.0,0.116423100233078,4.332531929016113,0.3723410964012146,0.1604348868131637,1.0,0.0,0.0,3.0,20.0,1.0,0.0,0.0,0.1691678762435913,-5.490769863128662
QDXGUGCGQNEGII-GIJQJNRQSA-N,QDXGUGCGQNEGII,C/C(=N\Nc1ccc(F)cc1F)c1ccc(F)cc1,geom_drugs,True,batch3,-5.897978782653809,0.3320758044719696,2.1313178539276123,3.364245176315308,2.0645675659179688,0.8002007007598877,1.0,0.9946199655532836,0.7368420958518982,0.0,2.269066572189331,0.0,0.0,2.864868402481079,0.0806895047426223,0.0,0.5763867497444153,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.1230747103691101,-5.897978782653809
QEGOJMISDYCMLR-UHFFFAOYSA-N,QEGOJMISDYCMLR,FC(F)(F)c1cnc(-n2cc[nH]c2=S)c(Cl)c1,geom_drugs,True,batch3,-6.849983215332031,0.4058223366737366,2.136664628982544,1.8672411441802976,2.4751124382019043,0.7095053791999817,1.0,0.7814270853996277,0.7647058963775635,0.0,2.532961130142212,0.0,0.0057943849824368,4.737787246704102,0.6545079350471497,0.0104655269533395,0.4223715960979461,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1657197177410125,-6.849983215332031
QELAFRIZEKCQTC-UHFFFAOYSA-N,QELAFRIZEKCQTC,Cc1[nH]c2ccccc2c1C(=O)CN1CCCC1,geom_drugs,True,batch3,-6.5250420570373535,0.3324332237243652,0.5050491690635681,2.0875256061553955,3.173902034759521,0.8416917324066162,1.0,1.0,1.0,1.0,1.9860190153121948,0.0,0.0840526446700096,2.0061962604522705,0.3835901319980621,0.1200292035937309,0.5645628571510315,0.0,0.0,8.0,27.0,3.0,2.0,0.0,0.1740184128284454,-6.5250420570373535
QELQZYBOSICZNJ-UHFFFAOYSA-N,QELQZYBOSICZNJ,Cc1cc(C)c[n+](C[n+]2cc(C)cc(C)c2)c1,geom_drugs,True,batch3,-6.426008224487305,0.3062187731266022,2.278963088989258,1.5329232215881348,2.232239484786988,0.8442437052726746,1.0,1.0,0.7647058963775635,0.0,2.2492897510528564,0.0,0.0068746651522815,2.925008773803711,0.3208902478218078,0.0070058670826256,0.3754876852035522,0.0,0.0,12.0,23.0,2.0,0.0,0.0,0.1743233799934387,-6.426008224487305
QEQHADLHUNANPS-UHFFFAOYSA-N,QEQHADLHUNANPS,O=C(Nc1cnccn1)Nc1ccccc1F,geom_drugs,True,batch3,-6.001008033752441,0.39263716340065,3.349146604537964,3.9232497215271,1.3936030864715576,0.6978924870491028,0.9015638828277588,0.6707769632339478,0.6470588445663452,1.0,1.8829967975616453,0.0,0.0346834547817707,4.165523529052734,0.3292043507099151,0.0437863282859325,0.5597109794616699,0.0,0.0,5.0,12.0,3.0,1.0,0.0690999999642372,0.2252894788980484,-6.001008033752441
QESSEGSTHNDARV-UHFFFAOYSA-N,QESSEGSTHNDARV,Cn1c(=S)[nH]c2c(c1=O)C(C)(C)Cc1ccccc1-2,geom_drugs,True,batch3,-5.195671081542969,0.2024621665477752,4.72897481918335,4.766077518463135,0.773266077041626,0.8777347803115845,0.7457547783851624,0.7457547783851624,0.4210526347160339,2.0,1.9427859783172607,0.0,0.0,6.529309749603272,0.3832462728023529,0.0,0.6434483528137207,0.0,0.0,3.0,14.0,0.0,1.0,0.0,0.1681628078222274,-5.195671081542969
QEUYHXLQEGISHX-UHFFFAOYSA-N,QEUYHXLQEGISHX,CCC1C2Cn3c(nc4ccccc43)C1N(C)O2,geom_drugs,True,batch3,-6.274643898010254,0.3661159574985504,2.1174421310424805,3.4823336601257324,2.5711116790771484,0.8126451373100281,1.0,1.0,0.8888888955116272,0.0,2.1901421546936035,0.0,0.0953235328197479,3.311276197433472,0.1125353202223777,0.1912381500005722,0.4999955296516418,0.0,0.0,3.0,19.0,4.0,0.0,0.0,0.1439669877290725,-6.274643898010254
QFDIQWXGAMPCIP-UHFFFAOYSA-N,QFDIQWXGAMPCIP,Oc1ccc(-c2c(C3=CCCCC3)sc3ccccc23)cc1,geom_drugs,True,batch3,-3.75783109664917,0.1923000067472458,5.365731716156006,5.595797538757324,0.8167431950569153,1.0091756582260132,0.7498234510421753,0.7498234510421753,0.3181818127632141,0.0,2.463128566741944,0.0,0.0,9.69532871246338,0.0,0.0,0.4496673941612243,0.0,0.0,0.0,16.0,0.0,0.0,0.0,0.1363463550806045,-3.75783109664917
QFGUQHUFZAZKCE-UHFFFAOYSA-N,QFGUQHUFZAZKCE,CC1(C)CC2CC(C)(CN2C(=S)Nc2ccccc2)C1,geom_drugs,True,batch3,-4.553856372833252,0.2315432727336883,4.415968418121338,4.296445846557617,0.5078050494194031,1.014164924621582,0.9084870219230652,0.6719930768013,0.5,0.0,2.277200937271118,0.0,0.0,4.438644886016846,0.3057461380958557,0.0,0.6955862045288086,0.0,0.0,7.0,13.0,2.0,2.0,0.0,0.1708060055971145,-4.553856372833252
QFNMCEHDUIVPLO-UHFFFAOYSA-N,QFNMCEHDUIVPLO,S=C1NC2(CCCCC2)N=C1c1ccccc1,geom_drugs,True,batch3,-5.835163593292236,0.3221922516822815,3.2438132762908936,2.129823684692383,1.3238098621368408,0.8141362071037292,1.0,0.949233889579773,0.6470588445663452,0.0,2.129180431365967,0.0,0.0,3.62712287902832,0.2348933964967727,0.0,0.3682306408882141,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1542723625898361,-5.835163593292236
QFZNPPLSJURITG-UHFFFAOYSA-N,QFZNPPLSJURITG,CC1=NN(c2ccc(C(F)(F)F)cn2)C(=O)C1,geom_drugs,True,batch3,-5.77421760559082,0.4132125675678253,0.4830956757068634,2.1220734119415283,3.371381521224976,0.6824086308479309,1.0,0.9934038519859314,1.0,1.0,2.047034978866577,0.0,0.0027298172935843,4.854264259338379,0.2356000691652298,0.0108214421197772,0.7732411026954651,0.0,0.0,3.0,16.0,4.0,1.0,0.0,0.1414818465709686,-5.77421760559082
QGDBFZRLIMUGCI-UHFFFAOYSA-N,QGDBFZRLIMUGCI,Cc1ccn2cc(C34CC5CC(CC(C5)C3)C4)nc2c1,geom_drugs,True,batch3,-6.958109855651856,0.2937673330307007,2.4387731552124023,3.7828869819641113,2.6881632804870605,0.9325304627418518,1.0,1.0,0.75,0.0,2.1559600830078125,0.0,0.0591853037476539,4.280053615570068,0.0,0.158451646566391,0.2228221297264099,0.0,0.0,8.0,29.0,2.0,0.0,0.0,0.1248312070965766,-6.958109855651856
QGDUMRUJGHBCRR-UHFFFAOYSA-N,QGDUMRUJGHBCRR,COc1ccccc1NC(=S)N1CCOCC1,geom_drugs,True,batch3,-5.776070594787598,0.3121134638786316,0.5002129673957825,1.7808643579483032,3.2371177673339844,0.8142508864402771,1.0,1.0,1.0,1.0,2.073753118515014,0.0,0.0,2.177644968032837,0.0128648076206445,0.0,1.0,0.0,0.0,8.0,25.0,4.0,4.0,0.0,0.4992928802967071,-5.776070594787598
QGIOBTWRCKYGST-UHFFFAOYSA-N,QGIOBTWRCKYGST,O=[n+]1cc(-c2ccc(Cl)cc2)n([O-])c2c1CCC2,geom_drugs,True,batch3,-6.709194660186768,0.3417093157768249,2.4480321407318115,3.7835965156555176,2.5727343559265137,0.7956989407539368,1.0,0.8811323046684265,0.7222222089767456,1.0,1.8500245809555047,0.0,0.0362613499164581,5.054603576660156,0.0728863999247551,0.1713637262582779,0.1230817511677742,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1666077971458435,-6.709194660186768
QGJBSTLGTXEAKD-UHFFFAOYSA-N,QGJBSTLGTXEAKD,O=C(NCc1ccc(F)cc1)c1cnccn1,geom_drugs,True,batch3,-5.612402439117432,0.3948297202587127,1.4701199531555176,2.849870681762696,3.068077802658081,0.7205161452293396,1.0,0.8932783007621765,0.8235294222831726,0.0,2.3727500438690186,0.0,0.0,2.69521164894104,0.0,0.0,0.5792295336723328,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.1487058103084564,-5.612402439117432
QGTALEBYVBRVQE-UHFFFAOYSA-N,QGTALEBYVBRVQE,Clc1ccc(C2CSc3c4ncnc-4ncn32)cc1,geom_drugs,True,batch3,-6.824453353881836,0.3376426994800567,2.084341526031494,1.75341796875,3.043740510940552,0.8221362233161926,1.0,0.9192217588424684,0.7894737124443054,0.0,2.2544989585876465,0.0,0.0463066846132278,2.564595937728882,0.7810648083686829,0.0512246489524841,1.0,0.0,0.0,9.0,15.0,4.0,1.0,0.0,0.2258796989917755,-6.824453353881836
QGTXCPHGCRGQQA-UHFFFAOYSA-N,QGTXCPHGCRGQQA,Cc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,geom_drugs,True,batch3,-4.520098686218262,0.3061633706092834,3.2841155529022217,4.088125705718994,2.121932029724121,0.8231111168861389,1.0,0.7716982960700989,0.6111111044883728,1.0,2.023978471755981,0.0,0.0,4.027381896972656,0.3260998427867889,0.0,1.0,0.0,0.0,6.0,15.0,2.0,2.0,0.0,0.2170591205358505,-4.520098686218262
QGXBDMJGAMFCBF-BNSUEQOYSA-N,QGXBDMJGAMFCBF,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,geom_drugs,True,batch3,-6.519407749176025,0.2415821850299835,3.043367385864258,2.68650221824646,2.610503911972046,1.0666667222976685,1.0,1.0,0.6666666865348816,1.0,2.088069200515747,0.0,0.0,7.010026454925537,0.0357266180217266,0.0,0.5888115167617798,0.0,0.0,14.0,29.0,1.0,1.0,0.0,0.2281210124492645,-6.519407749176025
QGXBDMJGAMFCBF-DBQFFBIKSA-N,QGXBDMJGAMFCBF,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12,geom_drugs,True,batch3,-6.462327003479004,0.2515578866004944,1.7251414060592651,1.5261971950531006,2.6476826667785645,1.0674121379852295,1.0,1.0,0.8095238208770752,0.0,2.1839210987091064,0.0,0.0,5.7542243003845215,0.0676252767443656,0.0,0.205648124217987,0.0,0.0,18.0,38.0,1.0,0.0,0.0,0.1437494605779647,-6.462327003479004
QGXBDMJGAMFCBF-HLUDHZFRSA-N,QGXBDMJGAMFCBF,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,geom_drugs,True,batch3,-6.581638813018799,0.2516211867332458,1.7631781101226809,1.4333674907684326,2.6426496505737305,1.0654910802841189,1.0,1.0,0.8095238208770752,0.0,2.13599181175232,0.0,0.0,3.1971280574798584,0.650806725025177,0.0,1.0,0.0,0.0,17.0,38.0,1.0,1.0,0.0,0.2247457653284073,-6.581638813018799
QGXBDMJGAMFCBF-LUJOEAJASA-N,QGXBDMJGAMFCBF,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,geom_drugs,True,batch3,-6.247824192047119,0.2515859603881836,2.067623376846313,1.6837944984436035,2.485717296600342,1.066551923751831,1.0,1.0,0.8095238208770752,0.0,2.255781412124634,0.0,0.0,3.9292478561401367,0.5113613605499268,0.0,1.0,0.0,0.0,15.0,38.0,1.0,1.0,0.0,0.1499014049768448,-6.247824192047119
QGXBDMJGAMFCBF-WRZMNKJASA-N,QGXBDMJGAMFCBF,C[C@]12CCC3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O,geom_drugs,True,batch3,-5.5687689781188965,0.2515812516212463,4.122257709503174,3.5957343578338623,1.6632100343704224,1.0666953325271606,1.0,1.0,0.523809552192688,0.0,2.213515520095825,0.0,0.0,6.37227725982666,0.1861924827098846,0.0,0.015993183478713,0.0,0.0,11.0,24.0,1.0,1.0,0.0,0.2242506742477417,-5.5687689781188965
QGYIJQGDYKCIPJ-UHFFFAOYSA-N,QGYIJQGDYKCIPJ,O=C(Nc1ccccc1F)Nc1ccccc1Br,geom_drugs,True,batch3,-5.58586311340332,0.3422718048095703,2.4426164627075195,3.406418800354004,1.8278229236602783,0.79891037940979,1.0,0.8227894902229309,0.6666666865348816,1.0,2.072111129760742,0.0,0.0427807159721851,3.375931978225708,0.4287478029727936,0.04311303794384,0.4163906872272491,0.0,0.0,7.0,14.0,3.0,2.0,0.0,0.1506034135818481,-5.58586311340332
QHAXPGGGUQAAKF-UHFFFAOYSA-N,QHAXPGGGUQAAKF,Cc1ccc(C(=O)Nc2ccc(F)cc2F)o1,geom_drugs,True,batch3,-6.05357551574707,0.4118602573871612,0.3623402416706085,1.961285948753357,3.2387003898620605,0.6975770592689514,1.0,1.0,0.9411764740943908,0.0,2.442699432373047,0.0,0.0,2.380542755126953,0.0,0.0,0.7170655727386475,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.1719462424516677,-6.05357551574707
QHKYGRMPOPQKTQ-UHFFFAOYSA-O,QHKYGRMPOPQKTQ,C[NH+]1CCCC(OC(=O)c2ccccc2Cl)C1,geom_drugs,True,batch3,-6.478074073791504,0.3240108489990234,0.8610573410987854,2.550729513168335,2.9274721145629883,0.8331755995750427,1.0,1.0,0.9411764740943908,0.0,2.3176820278167725,0.0,0.0317031703889369,4.251672267913818,0.1467792093753814,0.0836020112037658,0.7891086935997009,0.0,0.0,3.0,23.0,3.0,2.0,0.0,0.1198477819561958,-6.478074073791504
QIJASTGQQDGRQQ-UHFFFAOYSA-N,QIJASTGQQDGRQQ,Cc1ccc(C#CC[N+]2(C)CCCCC2)cc1,geom_drugs,True,batch3,-6.030569553375244,0.2871318459510803,1.2311137914657593,2.699670553207397,2.8562259674072266,0.875268816947937,1.0,1.0,0.8235294222831726,0.0,2.313953161239624,0.0,0.0,4.400025844573975,0.0,0.0,0.1144667342305183,0.0,0.0,4.0,24.0,1.0,1.0,0.0,0.1320854723453521,-6.030569553375244
QIRQGNZQWCVFAG-UHFFFAOYSA-N,QIRQGNZQWCVFAG,CCN1CCN(C(=S)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch3,-5.50241231918335,0.3065674901008606,0.7065672278404236,1.2166935205459597,3.0929055213928223,0.87082439661026,1.0,1.0,0.8823529481887817,0.0,2.203372001647949,0.0,0.0386176891624927,4.645725727081299,0.0,0.1302412301301956,0.2274840921163559,0.0,0.0,7.0,23.0,2.0,2.0,0.0,0.4529763758182525,-5.50241231918335
QJCQJXOEXKINTC-UHFFFAOYSA-N,QJCQJXOEXKINTC,Nc1sc2c(c1C(=O)c1ccccc1)CCCC2,geom_drugs,True,batch3,-5.45016622543335,0.2483132928609848,3.992775917053223,5.104344367980957,2.24250864982605,0.836186408996582,0.8016635179519653,0.7198113203048706,0.5,1.0,2.0973060131073,0.0,0.0,4.081578254699707,0.3606565296649933,0.0,0.7719839215278625,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.1772557646036148,-5.45016622543335
QJMUEHICSAMSMF-UHFFFAOYSA-N,QJMUEHICSAMSMF,O=c1c2c([nH]c3ccccc13)CCCCCC2,geom_drugs,True,batch3,-6.351023674011231,0.3283942341804504,2.69445538520813,3.567153215408325,1.8220188617706297,0.7916845679283142,1.0,1.0,0.8823529481887817,1.0,1.7606502771377563,0.0,0.0,4.152281761169434,0.3215707540512085,0.0,0.932015061378479,0.0,0.0,7.0,25.0,2.0,1.0,0.0,0.1226888298988342,-6.351023674011231
QJNZVFBWTHHWQM-UHFFFAOYSA-N,QJNZVFBWTHHWQM,O=C(CSc1ccccc1)Nc1cccnc1,geom_drugs,True,batch3,-5.603858470916748,0.3455801606178283,1.7813498973846436,1.6921521425247192,2.323504686355591,0.7822795510292053,1.0,0.94516521692276,0.7647058963775635,0.0,2.2422637939453125,0.0,0.0,2.200386047363281,0.4396259486675262,0.0,0.4864391386508941,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1229471042752265,-5.603858470916748
QLAYDQALWJYQSU-UHFFFAOYSA-N,QLAYDQALWJYQSU,O=C(NCCc1ccc(Cl)cc1)c1cccs1,geom_drugs,True,batch3,-5.403923988342285,0.322843849658966,2.383363962173462,2.20398211479187,2.1009979248046875,0.8131899833679199,1.0,0.7716982960700989,0.6470588445663452,0.0,2.5702505111694336,0.0,0.0,2.826838731765747,0.0,0.0,0.4790717959403991,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1389047354459762,-5.403923988342285
QLLWFQUIOUAXLB-UHFFFAOYSA-N,QLLWFQUIOUAXLB,CC(=O)N1c2ccccc2Nc2ccccc21,geom_drugs,True,batch3,-5.2455010414123535,0.3100668787956238,4.765268802642822,3.6169896125793457,0.6681692004203796,0.7338781356811523,0.7430973649024963,0.6201061010360718,0.529411792755127,1.0,1.871131181716919,0.0,0.0,5.244398593902588,0.6105853319168091,0.0,0.3161402642726898,0.0,0.0,1.0,11.0,2.0,1.0,0.0,0.1905152797698974,-5.2455010414123535
QLNVTSLHVPXNKC-UHFFFAOYSA-N,QLNVTSLHVPXNKC,CC1CC(C)CN(C(=S)NC2CCCCC2)C1,geom_drugs,True,batch3,-5.681010246276856,0.2666033208370209,1.565220832824707,3.0883283615112305,2.571398496627808,0.9346523284912108,1.0,1.0,0.8823529481887817,0.0,2.171948909759521,0.0,0.0,2.973966121673584,0.0,0.0,0.8065875768661499,0.0,0.0,7.0,29.0,2.0,1.0,0.0,0.1559966653585434,-5.681010246276856
QLQATCZVKBMHDG-ONNFQVAWSA-N,QLQATCZVKBMHDG,Cc1[nH]c2ccc3ccccc3c2c(=O)c1C/C=C/Cl,geom_drugs,True,batch3,-5.472624778747559,0.2660319209098816,2.715352296829224,3.910573482513428,2.137606620788574,0.9029104113578796,1.0,1.0,0.75,1.0,2.002246379852295,0.0,0.0,3.9026901721954346,0.203054279088974,0.0,1.0,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.3653528988361358,-5.472624778747559
QMHPCMDFILVHES-UHFFFAOYSA-N,QMHPCMDFILVHES,CC(=O)Nc1nc2c(s1)CCc1ccccc1-2,geom_drugs,True,batch3,-5.160444259643555,0.3411040902137756,3.233077049255371,4.17311954498291,2.122610092163086,0.7603154182434082,0.91250878572464,0.6201061010360718,0.6470588445663452,0.0,2.230288505554199,0.0,0.0,0.9242015480995178,0.8478636145591736,0.0,1.0,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.1273818612098693,-5.160444259643555
QMKJMCYBXWJHIO-UHFFFAOYSA-O,QMKJMCYBXWJHIO,CC1CN(C)C(C)c2c1oc1ccc([NH3+])cc21,geom_drugs,True,batch3,-6.229188442230225,0.3271779119968414,2.6292076110839844,3.890896797180176,2.1817526817321777,0.8083153963088989,1.0,0.8932783007621765,0.7058823704719543,0.0,2.272069215774536,0.0,0.0020688669756054,7.259242534637451,0.0170429330319166,0.1272767335176468,0.4228974878787994,1.0,0.6202049255371094,5.0,16.0,2.0,2.0,0.0,0.1344552040100097,-6.229188442230225
QMLRNTPTRWMCOP-UHFFFAOYSA-N,QMLRNTPTRWMCOP,Cc1ccc(NC(=O)c2ccccc2O)cc1,geom_drugs,True,batch3,-5.380853652954102,0.3579967617988586,0.3124753832817077,1.660954475402832,3.3340065479278564,0.7540931701660156,1.0,1.0,0.9411764740943908,1.0,2.099306583404541,0.0,0.0,3.099159479141236,0.5265781283378601,0.0,0.2991973161697387,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.1700354814529419,-5.380853652954102
QMZBNOQLELVDQU-OIBJUYFYSA-N,QMZBNOQLELVDQU,O=C1Nc2ccccc2C(=O)N2C[C@@H](O)C[C@H]12,geom_drugs,True,batch3,-7.834710597991943,0.3951409459114074,1.3969237804412842,2.90425992012024,2.395070075988769,0.7201147079467773,1.0,1.0,1.0,0.0,2.1071252822875977,0.0,0.0,2.587743043899536,0.0,0.0,0.5571175217628479,1.0,0.3912017345428467,8.0,20.0,5.0,3.0,0.1606666594743728,0.1765148043632507,-7.834710597991943
QNKCDXXHAYMTFG-UHFFFAOYSA-N,QNKCDXXHAYMTFG,c1ccc2[nH]c(CN3CCCCCC3)nc2c1,geom_drugs,True,batch3,-6.154567718505859,0.3208569288253784,2.561244487762451,3.9920947551727295,2.466430425643921,0.8122724294662476,1.0,0.8714034557342529,0.7058823704719543,1.0,2.0483319759368896,0.0,0.016396377235651,5.550525188446045,0.0,0.1305099874734878,0.7837042808532715,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.1123267710208892,-6.154567718505859
QNOCRUSVMMAKSC-CCEZHUSRSA-N,QNOCRUSVMMAKSC,CN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21,geom_drugs,True,batch3,-4.949941635131836,0.2822579443454742,2.518282651901245,3.233987331390381,1.8378543853759768,0.8644874691963196,1.0,1.0,0.8571428656578064,1.0,2.0326027870178223,0.0,0.0,3.713602304458618,0.4545013308525085,0.0,0.8428817987442017,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.2869425415992737,-4.949941635131836
QNOHULWMLNIOJP-UHFFFAOYSA-N,QNOHULWMLNIOJP,O=S(=O)(Nc1ccc(Cl)cn1)c1ccccc1,geom_drugs,True,batch3,-4.125038146972656,0.3255094885826111,3.1872212886810303,2.721328020095825,1.7811723947525024,0.7634981870651245,0.9003627896308899,0.6079601049423218,0.6470588445663452,1.0,1.9476964473724363,0.0,0.0,3.356832504272461,0.7958601713180542,0.0,0.5201771855354309,1.0,0.3818729221820831,5.0,10.0,3.0,0.0,0.0,0.2848787605762481,-4.125038146972656
QNRJXWDZXGVWST-UHFFFAOYSA-N,QNRJXWDZXGVWST,CCC1(CC)Cc2ccccc2C(N)=C1C#N,geom_drugs,True,batch3,-5.59190559387207,0.280334323644638,4.139895915985107,4.730798244476318,1.6750550270080566,0.8270680904388428,0.9069556593894958,0.8195165395736694,0.5882353186607361,1.0,1.823747038841248,0.0,0.0,4.412869453430176,0.4934645593166351,0.0,1.0,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.140226349234581,-5.59190559387207
QNTVJUDODDAUOK-UHFFFAOYSA-N,QNTVJUDODDAUOK,CNc1ccc(Oc2c(F)c(F)nc(F)c2F)cc1,geom_drugs,True,batch3,-6.249631881713867,0.3698511123657226,0.881850004196167,2.3448705673217773,3.091617584228516,0.7517992854118347,1.0,1.0,0.8947368264198303,0.0,2.198355436325073,0.0,0.0,2.3668508529663086,0.4172976613044739,0.0,0.7921621799468994,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1627907305955886,-6.249631881713867
QODJXMCLPVAXSU-UHFFFAOYSA-N,QODJXMCLPVAXSU,COc1ccc2c(c1)C(=O)CC(O)(C(F)F)O2,geom_drugs,True,batch3,-7.680689811706543,0.3993938863277435,1.2865800857543943,2.7541470527648926,2.8135533332824707,0.7019928097724915,1.0,0.9946199655532836,0.9411764740943908,1.0,2.0674831867218018,0.0,0.0014946260489523,0.6952183246612549,0.924154818058014,0.0071732504293322,1.0,1.0,0.9779730439186096,5.0,18.0,4.0,2.0,0.0,0.312845379114151,-7.680689811706543
QOEJDHLJOKRPJG-UHFFFAOYSA-O,QOEJDHLJOKRPJG,C[n+]1ccc(C(=O)NCc2ccccc2)cc1,geom_drugs,True,batch3,-6.004208564758301,0.3444500267505646,1.463726043701172,1.2187039852142334,2.607889175415039,0.7837419509887695,1.0,1.0,0.8823529481887817,0.0,2.3628244400024414,0.0,0.0,2.026132345199585,0.384312629699707,0.0,1.0,0.0,0.0,9.0,21.0,3.0,1.0,0.0,0.1556210964918136,-6.004208564758301
QOIDNKUPXQCRKD-UHFFFAOYSA-N,QOIDNKUPXQCRKD,CCc1ccc2nc3c(c(C(=O)O)c2c1)CCC3,geom_drugs,True,batch3,-3.807265520095825,0.3686476051807403,4.014934539794922,3.171713829040528,1.5750573873519895,0.802781343460083,0.9328991174697876,0.8714034557342529,0.5555555820465088,1.0,1.959221720695496,0.0,0.1449378281831741,3.988827705383301,0.6459138989448547,0.1693329960107803,0.4875670671463012,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.4149211943149566,-3.807265520095825
QONSTICETYKNTD-UHFFFAOYSA-N,QONSTICETYKNTD,Nc1ncc(-c2ncc(C(F)(F)F)cc2Cl)cn1,geom_drugs,True,batch3,-5.854201793670654,0.3918710052967071,1.0310953855514526,2.511406183242798,2.9101762771606445,0.7251326441764832,1.0,0.979621410369873,0.8888888955116272,0.0,2.457977771759033,0.0,0.0014344305964186,5.530745029449463,0.2327235490083694,0.0111563457176089,0.6430686712265015,0.0,0.0,1.0,15.0,4.0,1.0,0.078166663646698,0.1368850022554397,-5.854201793670654
QOZDRNWTEGOGFA-UHFFFAOYSA-N,QOZDRNWTEGOGFA,CCCC(=O)N1CCc2[nH]c3ccccc3c2C1,geom_drugs,True,batch3,-6.972218990325928,0.2971855401992798,2.355781078338623,3.494295835494995,2.1103756427764893,0.8373619914054871,1.0,1.0,0.8333333134651184,1.0,2.067949056625366,0.0,0.0,2.5939669609069824,0.0,0.0,0.7605505585670471,0.0,0.0,3.0,26.0,3.0,2.0,0.0,0.1470209956169128,-6.972218990325928
QPBBYIRHBLMQLQ-UHFFFAOYSA-N,QPBBYIRHBLMQLQ,CC(=O)OC(Cn1ccnc1)c1ccccc1,geom_drugs,True,batch3,-5.162291526794434,0.381374329328537,1.756991267204285,3.1720004081726074,2.7166223526000977,0.7740501761436462,1.0,1.0,0.8235294222831726,0.0,2.3035314083099365,0.0,0.0652408376336097,1.8319833278656008,0.3270618021488189,0.1041625887155532,1.0,0.0,0.0,9.0,21.0,4.0,1.0,0.0,0.2257259339094162,-5.162291526794434
QPOCERUJLCNHEI-UHFFFAOYSA-N,QPOCERUJLCNHEI,Nc1ccc(Oc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch3,-6.55543327331543,0.3870443999767303,1.5919069051742554,1.1624377965927124,2.628810167312622,0.7176487445831299,1.0,1.0,0.8235294222831726,1.0,2.084988832473755,0.0,0.0,4.96501350402832,0.8444179892539978,0.0,0.7905562520027161,0.0,0.0,4.0,19.0,2.0,3.0,0.0,0.2371269762516021,-6.55543327331543
QPPYVZSFUYPJIJ-UHFFFAOYSA-N,QPPYVZSFUYPJIJ,O=C(O)C1Nc2c(Cl)cc(Cl)c(Cl)c2C2C=CCC12,geom_drugs,True,batch3,-2.834315299987793,0.1204346194863319,6.45238733291626,5.244204044342041,0.4795029461383819,0.8695914149284363,0.3226419389247894,0.3226419389247894,0.2105263173580169,0.0,2.1870970726013184,0.0,0.0,6.896838188171387,0.8642742037773132,0.0,0.549687922000885,0.0,0.0,0.0,4.0,0.0,1.0,0.0,0.2154979556798935,-2.834315299987793
QPXAEUZWZDSOOF-UHFFFAOYSA-N,QPXAEUZWZDSOOF,O=C(O)c1cc2[nH]c3c(c2cc1Cl)CCCC3,geom_drugs,True,batch3,-6.036083221435547,0.3554728031158447,3.4672913551330566,4.1165080070495605,1.682987928390503,0.7572186589241028,1.0,1.0,0.7647058963775635,1.0,2.0340399742126465,0.0,0.0,3.906616926193237,0.1031484603881836,0.0,0.2923395335674286,0.0,0.0,5.0,21.0,1.0,1.0,0.0,0.236430212855339,-6.036083221435547
QQFBIKDVDZYLQW-UHFFFAOYSA-N,QQFBIKDVDZYLQW,O=C(Cc1c(Cl)cccc1Cl)NC1=NCCS1,geom_drugs,True,batch3,-6.192194938659668,0.3132402300834656,1.117090344429016,2.422856330871582,3.138152837753296,0.8126164674758911,1.0,1.0,0.9411764740943908,1.0,2.00613784790039,0.0,0.0,1.7648773193359375,0.4808903634548187,0.0,0.4051751792430877,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.2197341322898864,-6.192194938659668
QQLHSULFALKJSV-UHFFFAOYSA-N,QQLHSULFALKJSV,O=C(Nc1c(F)c(F)c(F)c(F)c1F)C1CCCCC1,geom_drugs,True,batch3,-5.534533977508545,0.3146678209304809,2.84694504737854,2.085237741470337,1.684147596359253,0.8254050016403198,1.0,1.0,0.6499999761581421,0.0,2.188102006912231,0.0,0.0,0.9853619933128356,0.836664080619812,0.0,1.0,1.0,0.7747858762741089,9.0,22.0,2.0,1.0,0.0,0.1349171847105026,-5.534533977508545
QQLIGFIRYSYSTI-UHFFFAOYSA-N,QQLIGFIRYSYSTI,O=c1cc(N2CCCC2)c(-c2ccccc2)n[nH]1,geom_drugs,True,batch3,-4.709702491760254,0.3077327013015747,3.955634832382202,4.638970851898193,1.605298399925232,0.8050179481506348,0.9165643453598022,0.7935730814933777,0.6111111044883728,0.0,2.217362642288208,0.0,0.0,6.877771854400635,0.1676636487245559,0.0,0.5841353535652161,0.0,0.0,2.0,14.0,2.0,0.0,0.0,0.1559845954179763,-4.709702491760254
QQSLXUBUURIZKE-UHFFFAOYSA-N,QQSLXUBUURIZKE,CCN1C(=O)C(NC(C)=O)c2cc(Br)ccc21,geom_drugs,True,batch3,-5.425034046173096,0.2914794385433197,4.1939377784729,4.417152404785156,1.32449471950531,0.8024946451187134,0.8842851519584656,0.7968460321426392,0.5882353186607361,1.0,1.934393525123596,0.0,0.0,5.449609279632568,0.388956069946289,0.0,0.7673465013504028,0.0,0.0,3.0,13.0,1.0,2.0,0.0,0.1459976285696029,-5.425034046173096
QRAHEWRKNBRVDF-UHFFFAOYSA-N,QRAHEWRKNBRVDF,O=C(Nc1ccccn1)Nc1ccccc1Cl,geom_drugs,True,batch3,-5.680599212646484,0.3624604046344757,3.5325074195861816,4.126574516296387,1.383663773536682,0.7468960285186768,0.9384523034095764,0.7076653242111206,0.6470588445663452,1.0,1.9973819255828853,0.0,0.031180877238512,4.367667675018311,0.302943468093872,0.0438452698290348,0.4565938711166382,0.0,0.0,6.0,12.0,3.0,1.0,0.0,0.1721441745758056,-5.680599212646484
QRHRGVPXPOUGHZ-UHFFFAOYSA-N,QRHRGVPXPOUGHZ,Cc1nc2c(Cl)cccc2c2c1CC(CBr)O2,geom_drugs,True,batch3,-5.233479976654053,0.3682776987552643,3.313558578491211,4.094393730163574,1.8796151876449585,0.801146924495697,0.9166844487190248,0.8292453289031982,0.6470588445663452,0.0,2.190307378768921,0.0,0.1282678097486496,4.194061756134033,0.3512311577796936,0.1642122715711593,1.0,0.0,0.0,4.0,12.0,1.0,1.0,0.0,0.1826969534158706,-5.233479976654053
QRMPRVXWPCLVNI-YYFQZIEXSA-N,QRMPRVXWPCLVNI,C=C1C[C@@]2(O)O[C@@]3(C[C@H]2C(C)C)[C@@H](C)CC[C@@H]13,geom_drugs,True,batch3,-4.91784143447876,0.2785573899745941,3.742144823074341,4.192050933837891,1.5978697538375854,0.8721720576286316,1.0,1.0,0.7058823704719543,1.0,1.6957478523254397,0.0,0.0,4.021132946014404,0.6915457248687744,0.0,1.0,1.0,0.73084557056427,5.0,22.0,1.0,2.0,0.0,0.2278280258178711,-4.91784143447876
QRQHIDRJXYUMGE-UHFFFAOYSA-N,QRQHIDRJXYUMGE,Cc1nc2ccc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc2[nH]1,geom_drugs,True,batch3,-7.032851219177246,0.2960948646068573,1.4822155237197876,3.0634243488311768,2.593698024749756,0.842838704586029,1.0,1.0,0.8695651888847351,1.0,1.905059814453125,0.0,0.0047902227379381,1.4640361070632937,0.6187121868133545,0.0101753640919923,1.0,0.0,0.0,9.0,21.0,1.0,1.0,0.0,0.1649980098009109,-7.032851219177246
QRTHWIJOLPBNKX-UHFFFAOYSA-N,QRTHWIJOLPBNKX,O=C(Nc1cccc2c1CCCC2)c1ccco1,geom_drugs,True,batch3,-4.691472053527832,0.29389688372612,3.6651551723480233,4.532864093780518,1.8849555253982544,0.802207887172699,0.8931244015693665,0.6938678622245789,0.6111111044883728,1.0,2.094125747680664,0.0,0.0,3.773712635040283,0.2573118507862091,0.0,0.5086501240730286,0.0,0.0,1.0,11.0,3.0,1.0,0.0,0.1458567976951599,-4.691472053527832
QRVPTSZEZWROEV-UHFFFAOYSA-N,QRVPTSZEZWROEV,COc1ccc2c(c1O)Cc1ccccc1C2=O,geom_drugs,True,batch3,-6.724013328552246,0.3498208820819855,2.8702969551086426,4.096175193786621,2.4070966243743896,0.7642437219619751,1.0,1.0,0.7222222089767456,1.0,1.8174498081207275,0.0,0.0,5.742185115814209,0.0,0.0,0.3190899491310119,0.0,0.0,5.0,19.0,1.0,1.0,0.0,0.2316170930862426,-6.724013328552246
QSMSQDPZHFLUOL-VOTSOKGWSA-N,QSMSQDPZHFLUOL,O=C(/C=C/c1cccnc1)c1cccc(O)c1,geom_drugs,True,batch3,-6.447671890258789,0.3673128485679626,0.8966862559318542,1.1209992170333862,2.810216903686523,0.7425662875175476,1.0,0.9929835200309752,0.7647058963775635,1.0,1.6909890174865725,0.0,0.0,4.4175214767456055,0.4946017563343048,0.0,1.0,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1493176519870758,-6.447671890258789
QSXMLEPSIAKXGA-UHFFFAOYSA-N,QSXMLEPSIAKXGA,c1ccc2c3c([nH]c2c1)C1(CCNCC1)NCC3,geom_drugs,True,batch3,-6.966955184936523,0.3000028729438782,3.4255197048187256,2.429978609085083,2.0440046787261963,0.8319426774978638,0.9547739028930664,0.86733478307724,0.6111111044883728,1.0,2.046264410018921,0.0,0.0239971783012151,5.851423263549805,0.645391583442688,0.1391353756189346,0.1422577947378158,0.0,0.0,7.0,15.0,1.0,2.0,0.0,0.0957214832305908,-6.966955184936523
QTENOYQQWACHHU-UHFFFAOYSA-N,QTENOYQQWACHHU,O=C1CC(c2ccccc2Br)c2cc3c(cc2N1)CCC3,geom_drugs,True,batch3,-5.958842277526856,0.2507364451885223,3.5481247901916504,3.9852993488311768,1.608669638633728,0.9627813696861268,1.0,1.0,0.6190476417541504,1.0,1.9496970176696773,0.0,0.0,6.296556949615479,0.0543083809316158,0.0,0.5269122123718262,0.0,0.0,8.0,22.0,1.0,0.0,0.0,0.1505572944879531,-5.958842277526856
QTEYPAXEBVFYCM-UHFFFAOYSA-N,QTEYPAXEBVFYCM,S=C(NCc1ccco1)Nc1ccc(Cl)cc1,geom_drugs,True,batch3,-5.414658069610596,0.3352639973163605,1.705552101135254,2.996439218521118,2.1736443042755127,0.7958709597587585,1.0,0.9929835200309752,0.8823529481887817,0.0,2.2581787109375,0.0,0.0,2.55369520187378,0.0,0.0,0.8455302119255066,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1680896133184433,-5.414658069610596
QTHIFVZRAUUFBW-UHFFFAOYSA-N,QTHIFVZRAUUFBW,Cc1ccc(N2C(=O)CC(=O)NC2=O)cc1Cl,geom_drugs,True,batch3,-6.025765419006348,0.4007558524608612,0.779529869556427,1.1690369844436646,2.936072826385498,0.7296344041824341,1.0,0.8413913249969482,0.8823529481887817,0.0,2.2347426414489746,0.0,0.0290760956704616,1.9021141529083248,0.3645288646221161,0.0443025976419448,0.7783442735671997,0.0,0.0,2.0,14.0,5.0,1.0,0.1080000028014183,0.1337050199508667,-6.025765419006348
QTSQGBZGPXVIEG-UHFFFAOYSA-N,QTSQGBZGPXVIEG,FC(F)(F)C1CC(c2cccs2)Nc2ncnn21,geom_drugs,True,batch3,-5.6050310134887695,0.3538678884506225,4.126695156097412,3.324110507965088,1.3782535791397097,0.7433978319168091,0.946696639060974,0.7716982960700989,0.5555555820465088,1.0,1.890273094177246,0.0,0.001226378371939,6.122978687286377,0.3393761217594147,0.01038140617311,0.231729507446289,1.0,0.989571452140808,5.0,15.0,1.0,1.0,0.0,0.1769801080226898,-5.6050310134887695
QTUKWOMGGZOGKO-UHFFFAOYSA-N,QTUKWOMGGZOGKO,O=C(Nc1ccccc1Br)C(=O)N1CCCC1,geom_drugs,True,batch3,-6.083016872406006,0.3433834016323089,1.2142348289489746,2.8704051971435547,2.89687442779541,0.7978208065032959,1.0,1.0,0.9411764740943908,0.0,2.349325895309448,0.0,0.0212478954344987,2.534911870956421,0.0,0.0474649034440517,0.3608857691287994,0.0,0.0,4.0,20.0,4.0,2.0,0.0,0.1472817808389663,-6.083016872406006
QVAMVTJLPMBGDL-UHFFFAOYSA-N,QVAMVTJLPMBGDL,CC[n+]1ccccc1/C=C1\Sc2ccc(C)cc2N1C,geom_drugs,True,batch3,-6.8431501388549805,0.2610427737236023,1.2753305435180664,1.2088303565979004,2.8778998851776123,0.9610322713851928,1.0,1.0,0.75,0.0,2.2125465869903564,0.0,0.0,2.754312753677368,0.7315243482589722,0.0,0.8376287817955017,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1894663870334625,-6.8431501388549805
QVFWPGJSZRZLAM-UHFFFAOYSA-N,QVFWPGJSZRZLAM,CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(=O)[nH]1,geom_drugs,True,batch3,-4.166782379150391,0.32233726978302,4.708555221557617,3.889353752136232,1.756253004074097,0.7349964380264282,0.7894443273544312,0.7020052075386047,0.4117647111415863,1.0,1.954175591468811,0.0,0.0035065645352005,5.402320384979248,0.7348045110702515,0.011789278127253,0.5412942171096802,0.0,0.0,8.0,16.0,1.0,1.0,0.0,0.1264845728874206,-4.166782379150391
QVHREGCCQVAGBY-UHFFFAOYSA-N,QVHREGCCQVAGBY,CCCc1nc2sc3c(c2c(=O)[nH]1)CCCC3,geom_drugs,True,batch3,-6.829490661621094,0.3305950164794922,0.1483103334903717,1.6773133277893066,3.326605319976806,0.8022365570068359,1.0,1.0,1.0,0.0,2.338879346847534,0.0,0.0,0.9665635228157043,0.8461360931396484,0.0,1.0,1.0,0.7693702578544617,6.0,24.0,3.0,1.0,0.0,0.7756369113922119,-6.829490661621094
QVJIVFCGYGGJHV-UHFFFAOYSA-N,QVJIVFCGYGGJHV,Cc1c(Cl)cccc1NC(=O)Cc1cccs1,geom_drugs,True,batch3,-5.733249187469482,0.3241958618164062,2.0862414836883545,3.322690963745117,2.139922380447388,0.8112401366233826,1.0,1.0,0.8235294222831726,0.0,2.141162157058716,0.0,0.0,3.179252862930298,0.4845152497291565,0.0,0.3142785727977752,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1887362897396087,-5.733249187469482
QVQJWMXHUDSAAD-UHFFFAOYSA-N,QVQJWMXHUDSAAD,CC(C)c1ccccc1NC(=O)c1ccco1,geom_drugs,True,batch3,-4.613781929016113,0.3451142609119415,2.995891094207764,3.8977339267730713,1.9318827390670776,0.7828817367553711,1.0,0.9192217588424684,0.7647058963775635,0.0,2.366593837738037,0.0,0.0,2.862097978591919,0.0,0.0,0.7045813202857971,0.0,0.0,6.0,17.0,3.0,1.0,0.0,0.1341388523578643,-4.613781929016113
QWEPEKVVWYDTIN-UHFFFAOYSA-N,QWEPEKVVWYDTIN,Cc1ccc(C)c(NC(=O)c2ccccn2)c1,geom_drugs,True,batch3,-5.552207946777344,0.3533986210823059,0.4871663153171539,1.8135799169540403,3.281822204589844,0.7723010778427124,1.0,1.0,0.9411764740943908,0.0,2.2290472984313965,0.0,0.0,2.146739959716797,0.1596538424491882,0.0,1.0,0.0,0.0,3.0,23.0,3.0,1.0,0.0,0.1535045504570007,-5.552207946777344
QWFPFUYGALRYMA-DHDCSXOGSA-N,QWFPFUYGALRYMA,O/N=C\c1ccccc1Oc1ccc(F)cc1,geom_drugs,True,batch3,-6.022175312042236,0.4242608547210693,0.5666671991348267,1.4617265462875366,3.1251890659332275,0.7233548164367676,1.0,1.0,1.0,0.0,2.12582015991211,0.0,0.070315882563591,2.9665095806121826,0.0,0.1425616294145584,0.7395303845405579,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.4889090061187744,-6.022175312042236
QWJXFNYAVPBLDW-UHFFFAOYSA-N,QWJXFNYAVPBLDW,O=C(Cc1ccccc1)Nc1ccc(F)cc1,geom_drugs,True,batch3,-5.9556193351745605,0.3723785877227783,2.2613635063171387,3.301914930343628,2.1688218116760254,0.7486738562583923,1.0,1.0,0.7647058963775635,0.0,2.144454002380371,0.0,0.0,3.503256320953369,0.3505545854568481,0.0,0.829031229019165,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1440594345331192,-5.9556193351745605
QWPMTQMHWWDYRA-UHFFFAOYSA-N,QWPMTQMHWWDYRA,CCN1c2ccccc2N(C)C1(C)c1ccccc1,geom_drugs,True,batch3,-4.687436103820801,0.2744708657264709,4.124040603637695,3.0053305625915527,1.5166523456573486,0.9074695110321044,1.0,0.9192217588424684,0.6315789222717285,0.0,2.1137845516204834,0.0,0.0,3.2476184368133545,0.6384366154670715,0.0,0.6104599237442017,0.0,0.0,6.0,17.0,2.0,2.0,0.0,0.1221244409680366,-4.687436103820801
QWTCSBKBJCYERN-GIJQJNRQSA-N,QWTCSBKBJCYERN,FC(F)(F)c1ccccc1/C=N/Nc1ccccn1,geom_drugs,True,batch3,-6.799271583557129,0.3358905613422394,1.6882476806640625,1.0182029008865356,2.5399460792541504,0.7851182818412781,1.0,0.9455856084823608,0.7894737124443054,1.0,2.053354024887085,0.0,0.0055558010935783,2.6935534477233887,0.0,0.0118474401533603,0.7546877264976501,0.0,0.0,8.0,17.0,3.0,0.0,0.0,0.1483334302902221,-6.799271583557129
QWXMAKXGCJCGCF-UHFFFAOYSA-N,QWXMAKXGCJCGCF,CC(=O)c1c(C)n(C(C)C)c2ccc(O)cc12,geom_drugs,True,batch3,-4.828211784362793,0.2511584758758545,4.491989135742188,5.105285167694092,1.5212295055389404,0.8048171997070312,0.6896921992301941,0.5463443398475647,0.4705882370471954,0.0,2.23264479637146,0.0,0.0,0.9123284220695496,0.8617275953292847,0.0,1.0,0.0,0.0,1.0,10.0,2.0,2.0,0.0,0.1406174898147583,-4.828211784362793
QXBHTSCSNCJFDH-UHFFFAOYSA-N,QXBHTSCSNCJFDH,CC1CN=C(Nc2cccc3ccccc23)S1,geom_drugs,True,batch3,-4.6831955909729,0.3401063680648803,3.0922412872314453,3.80735445022583,1.8402507305145264,0.7894193530082703,1.0,0.7976417541503906,0.6470588445663452,0.0,2.2426764965057373,0.0,0.0,2.9548254013061523,0.6326450705528259,0.0,1.0,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.074932612478733,-4.6831955909729
QXNOBAYVAIGEDZ-UHFFFAOYSA-N,QXNOBAYVAIGEDZ,CC(C)(O)C#Cc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,-6.451737403869629,0.3671806752681732,0.8355847597122192,1.6735620498657229,3.291613817214966,0.7474695444107056,1.0,1.0,0.8823529481887817,1.0,1.846260905265808,0.0,0.0085073951631784,4.006789207458496,0.6079040765762329,0.0100107844918966,0.4154334366321563,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.1334263533353805,-6.451737403869629
QXQSTMROBLUVFP-UHFFFAOYSA-N,QXQSTMROBLUVFP,COc1c(F)c(F)c(-c2csc(N)n2)c(F)c1F,geom_drugs,True,batch3,-6.939195156097412,0.389347493648529,0.338731974363327,1.8573329448699951,3.135965585708618,0.7146379947662354,1.0,1.0,0.9444444179534912,1.0,1.9075862169265747,0.0,0.0,3.138469934463501,0.0,0.0,0.1743259727954864,0.0,0.0,5.0,16.0,2.0,2.0,0.0,0.141279250383377,-6.939195156097412
QXVNLPRYCOWHGK-UHFFFAOYSA-N,QXVNLPRYCOWHGK,Fc1cccc(Cl)c1CNCc1cccnc1,geom_drugs,True,batch3,-5.666956424713135,0.3227294683456421,3.3003180027008057,4.53530740737915,2.389922857284546,0.7796415686607361,0.9465764760971068,0.7716982960700989,0.5882353186607361,2.0,1.7754040956497192,0.0,0.0187902599573135,5.575323581695557,0.0,0.1540113091468811,0.3497235476970672,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.1177373528480529,-5.666956424713135
QYBMMCDEUDOJMI-UHFFFAOYSA-N,QYBMMCDEUDOJMI,O=C(NC1CCCc2ccccc21)c1ccccc1,geom_drugs,True,batch3,-5.191120624542236,0.2699597477912903,3.410306930541992,4.295202255249023,1.941588997840881,0.8707096576690674,0.962864339351654,0.8195165395736694,0.5789473652839661,1.0,2.087237596511841,0.0,0.0,3.6841633319854736,0.3291281759738922,0.0,0.7978986501693726,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.1689909696578979,-5.191120624542236
QYIHDPWCKNIVLP-UHFFFAOYSA-N,QYIHDPWCKNIVLP,NC(=O)c1cccnc1Nc1cccc(F)c1,geom_drugs,True,batch3,-6.176608562469482,0.3710263073444366,3.024897813796997,2.193683862686157,1.7147544622421265,0.7122293710708618,0.9194169044494628,0.7445386648178101,0.6470588445663452,1.0,1.9440338611602783,0.0,0.0,5.179174900054932,0.6097164750099182,0.0,0.4818632304668426,0.0,0.0,4.0,13.0,2.0,2.0,0.0667499974370002,0.1558272987604141,-6.176608562469482
QYUJXIHOGIEIGB-UHFFFAOYSA-N,QYUJXIHOGIEIGB,Cc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2,geom_drugs,True,batch3,-5.6039719581604,0.318956971168518,3.856855630874634,3.034414052963257,1.808413028717041,0.7669103741645813,0.885080873966217,0.7976417541503906,0.529411792755127,1.0,1.762168526649475,0.0,0.0,4.378695487976074,0.2831568121910095,0.0,0.4193125665187835,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1546698957681656,-5.6039719581604
QYYSOTGPGNSGQH-UHFFFAOYSA-N,QYYSOTGPGNSGQH,O=C(NCc1ccccc1Cl)c1ccc(Br)o1,geom_drugs,True,batch3,-3.664719343185425,0.3376612663269043,2.70430874824524,3.646773338317871,1.8534421920776367,0.7926595211029053,1.0,0.9070757627487184,0.7058823704719543,0.0,2.4514000415802,0.0,0.0,5.13508939743042,0.1985354870557785,0.0,0.5623840093612671,0.0,0.0,6.0,15.0,2.0,2.0,0.0,1.0,-3.664719343185425
QZGCHMZBGHVZFB-UHFFFAOYSA-N,QZGCHMZBGHVZFB,COC(=O)C1Cc2c([nH]c3ccccc23)CN1,geom_drugs,True,batch3,-7.150532245635986,0.3658935129642486,1.3976645469665527,2.8245906829833984,2.8397278785705566,0.7510824203491211,1.0,1.0,0.8823529481887817,1.0,1.9171851873397827,0.0,0.0121394107118248,0.9163038730621338,0.8539964556694031,0.044713445007801,1.0,0.0,0.0,6.0,20.0,4.0,2.0,0.0,0.1809187978506088,-7.150532245635986
QZMMQGANMLMRKR-UHFFFAOYSA-N,QZMMQGANMLMRKR,CC(=O)NCCOc1cccc2ccccc12,geom_drugs,True,batch3,-5.491219520568848,0.3456023633480072,2.16108775138855,3.2281713485717773,2.80416226387024,0.7822508811950684,1.0,1.0,0.7647058963775635,0.0,2.192338705062866,0.0,0.0,6.732729434967041,0.3325079083442688,0.0,0.2590915560722351,0.0,0.0,4.0,21.0,1.0,2.0,0.0,0.2554822266101837,-5.491219520568848
QZTXMMIYNJHBAT-UHFFFAOYSA-N,QZTXMMIYNJHBAT,CCC1(C)Cc2ccccc2-c2[nH][nH]c(=O)c21,geom_drugs,True,batch3,-6.076398849487305,0.3168545663356781,3.756588935852051,2.9241139888763428,1.513596534729004,0.7803871035575867,0.9192217588424684,0.9192217588424684,0.5882353186607361,1.0,1.7707972526550293,0.0,0.0,6.504458904266357,0.5348283052444458,0.0,0.381201684474945,0.0,0.0,5.0,17.0,0.0,0.0,0.0,0.152730107307434,-6.076398849487305
QZYYPQAYSFBKPW-UHFFFAOYSA-N,QZYYPQAYSFBKPW,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl,geom_drugs,True,batch3,-6.088392734527588,0.3869634568691253,2.225903034210205,3.512967109680176,2.23944091796875,0.7475555539131165,1.0,0.9232904314994812,0.7058823704719543,0.0,2.308746814727783,0.0,0.0304014440625906,1.8902684450149536,0.0,0.0933621972799301,1.0,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.1272719800472259,-6.088392734527588
RADUKUQNMCTHEY-UHFFFAOYSA-N,RADUKUQNMCTHEY,O=C(Cc1cccs1)NCc1cccc(F)c1,geom_drugs,True,batch3,-5.979544639587402,0.3485473692417145,1.8780425786972048,3.2631468772888184,2.6991546154022217,0.7784659266471863,1.0,0.8714034557342529,0.7058823704719543,0.0,2.1697351932525635,0.0,0.0,3.057750940322876,0.543591320514679,0.0,0.7389572858810425,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1345254480838775,-5.979544639587402
RAHOJDQDNSEOKR-UHFFFAOYSA-N,RAHOJDQDNSEOKR,CC[N+]1=CN(c2ccccc2)C(C)=CC1(C)C,geom_drugs,True,batch3,-6.495588779449463,0.2979367971420288,3.116614580154419,4.220624923706055,1.9774574041366573,0.8535340428352356,1.0,1.0,0.7058823704719543,0.0,2.4197380542755127,0.0,0.0,3.683324813842773,0.3354579508304596,0.0,0.7971725463867188,0.0,0.0,9.0,23.0,2.0,0.0,0.0,0.2058856338262558,-6.495588779449463
RANZRTOGLIETAR-UHFFFAOYSA-N,RANZRTOGLIETAR,O=C(CCc1c[nH]c2ccccc12)NC1CC1,geom_drugs,True,batch3,-5.943875312805176,0.3286751210689544,1.248771905899048,2.640489339828491,3.2318718433380127,0.7913118004798889,1.0,1.0,0.8823529481887817,1.0,1.8557971715927124,0.0,0.0,1.5893757343292236,0.5778635740280151,0.0,0.8761099576950073,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.1879854798316955,-5.943875312805176
RAPRTCMTKYNBKN-UHFFFAOYSA-N,RAPRTCMTKYNBKN,Cc1oc2ccccc2c1CNC(=O)N(C)C,geom_drugs,True,batch3,-5.642056941986084,0.3363043367862701,3.231980323791504,2.79720401763916,1.9530949592590328,0.7886164784431458,1.0,0.8932783007621765,0.7058823704719543,1.0,1.9073004722595213,0.0,0.0124181285500526,5.444521427154541,0.5235962271690369,0.0437559112906456,0.2280093729496002,0.0,0.0,7.0,16.0,2.0,3.0,0.0,0.1411851197481155,-5.642056941986084
RARSJTANNWNHOW-UHFFFAOYSA-N,RARSJTANNWNHOW,FC(F)(F)c1ccccc1NC(=S)Nc1cccc(Cl)c1,geom_drugs,True,batch3,-5.951598644256592,0.2674717307090759,2.5069804191589355,2.189592361450196,3.0831446647644043,0.9140358567237854,1.0,0.8718238472938538,0.6666666865348816,1.0,1.7976707220077517,0.0,0.0113832084462046,3.3118467330932617,0.4205709993839264,0.0114188641309738,0.5004212260246277,0.0,0.0,7.0,15.0,2.0,2.0,0.0,0.2093201875686645,-5.951598644256592
RBDUXCOZGSVXEU-UHFFFAOYSA-O,RBDUXCOZGSVXEU,CN1CC[NH+](c2nc(-c3cccs3)cs2)CC1,geom_drugs,True,batch3,-5.813677787780762,0.3537264168262481,0.33579021692276,2.0528855323791504,3.2603540420532227,0.8407168388366699,1.0,1.0,0.9411764740943908,0.0,2.3535494804382324,0.0,0.1078737005591392,4.236278533935547,0.4352882504463196,0.1410944461822509,0.49223592877388,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.1446864157915115,-5.813677787780762
RBFKOHMQYNQBAR-UHFFFAOYSA-O,RBFKOHMQYNQBAR,CC1(C)CC[NH+]2CCC(C)(C)c3c(O)ccc1c32,geom_drugs,True,batch3,-3.54960036277771,0.1999095678329467,6.194835186004639,4.848819732666016,0.2129278779029846,0.9023655652999878,0.5504130125045776,0.5504130125045776,0.2777777910232544,0.0,2.259529829025269,0.0,0.0801842659711837,4.414348602294922,0.7804540991783142,0.1159301623702049,1.0,0.0,0.0,4.0,12.0,0.0,1.0,0.0,0.1039127632975578,-3.54960036277771
RBOQIRGAUHNOOI-UHFFFAOYSA-N,RBOQIRGAUHNOOI,N#Cc1c(-c2ccco2)cc(C2CC2)nc1N,geom_drugs,True,batch3,-4.539986610412598,0.3046092987060547,4.608112812042236,3.803133249282837,0.8461142778396606,0.7376917600631714,0.7334886789321899,0.6719930768013,0.4705882370471954,1.0,1.739364743232727,0.0,0.0,6.156474113464356,0.3935827314853668,0.0,0.2538753151893616,0.0,0.0,2.0,13.0,1.0,2.0,0.0659999996423721,0.1337589770555496,-4.539986610412598
RBTNARRBWGUBEI-FNORWQNLSA-N,RBTNARRBWGUBEI,O=c1[nH]c(O)c(/C=C2\C=Nc3ccccc32)[nH]1,geom_drugs,True,batch3,-7.250550270080566,0.4049171805381775,1.955343127250672,3.141456127166748,2.816967010498047,0.6939641833305359,1.0,0.9670400023460388,0.7647058963775635,1.0,1.9305692911148071,0.0,0.0012190722627565,6.60663652420044,0.1492002755403518,0.0443685241043567,0.6952884793281555,0.0,0.0,2.0,16.0,2.0,1.0,0.1415999978780746,0.1398426741361618,-7.250550270080566
RBVBKCBWGNLOKJ-UHFFFAOYSA-N,RBVBKCBWGNLOKJ,CC(=O)Nc1cccc(NC(=O)C(F)(F)F)c1,geom_drugs,True,batch3,-5.5309038162231445,0.4090209007263183,1.303605318069458,1.8421924114227293,2.676665067672729,0.7019641399383545,1.0,0.9439491033554076,0.8823529481887817,1.0,1.9183295965194704,0.0,0.0228421334177255,4.02817964553833,0.5141804814338684,0.0271147340536117,0.0799066647887229,1.0,0.3437859714031219,5.0,17.0,4.0,2.0,0.0,0.1401148438453674,-5.5309038162231445
RBZYGXWEIAEBHN-UHFFFAOYSA-N,RBZYGXWEIAEBHN,CNC(=O)N1c2ccccc2CCc2ccccc21,geom_drugs,True,batch3,-4.048319339752197,0.1992509365081787,4.854237079620361,5.329255104064941,1.464578628540039,0.8514121770858765,0.5299025774002075,0.3250591158866882,0.3157894611358642,0.0,2.1263861656188965,0.0,0.0392965115606784,3.838395357131958,0.3220627307891845,0.0435113981366157,0.2980760335922241,0.0,0.0,1.0,7.0,3.0,0.0,0.0,0.120404727756977,-4.048319339752197
RCCWZWJLILTAEV-UHFFFAOYSA-N,RCCWZWJLILTAEV,FC(F)(F)c1cccc(CN2CCSCC2)c1,geom_drugs,True,batch3,-6.198315620422363,0.3539436459541321,2.663194179534912,3.974328994750977,2.0876824855804443,0.7894766926765442,1.0,0.923710823059082,0.7058823704719543,0.0,2.120919704437256,0.0,0.03084615804255,3.6468722820281982,0.2684903740882873,0.0648503974080085,0.4209344387054443,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.2510567009449005,-6.198315620422363
RCOBKSKAZMVBHT-TVQRCGJNSA-O,RCOBKSKAZMVBHT,C[C@@H]1[NH2+]C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1,geom_drugs,True,batch3,-6.751236438751221,0.3154077231884002,0.5284597873687744,1.2812336683273315,2.930847883224488,0.8539354801177979,1.0,1.0,0.9411764740943908,0.0,2.173265218734741,0.0,0.0393053740262985,4.392096996307373,0.0,0.1121438220143318,0.1701711565256118,0.0,0.0,7.0,26.0,3.0,3.0,0.0,0.173620194196701,-6.751236438751221
RCOYOLLLPZYRFP-UHFFFAOYSA-N,RCOYOLLLPZYRFP,CC(C)(C)P(=O)(c1ccncc1)N1CCCC1,geom_drugs,True,batch3,-3.9034290313720703,0.2432778626680374,4.326463222503662,5.040595054626465,1.6083959341049194,0.8820358514785767,0.6972890496253967,0.4985260963439941,0.4117647111415863,0.0,2.230057001113892,0.0,0.0773529559373855,1.3880441188812256,0.6352425813674927,0.1757697314023971,1.0,0.0,0.0,5.0,10.0,1.0,0.0,0.0,0.1479643732309341,-3.9034290313720703
RCQZFXYRZXWFII-UHFFFAOYSA-N,RCQZFXYRZXWFII,c1ccc2c(c1)CC(N1CCCCC1)c1ccccc1N2,geom_drugs,True,batch3,-6.147385597229004,0.2616239786148071,3.92690110206604,4.483520030975342,1.6999306678771973,0.9849175810813904,1.0,1.0,0.5714285969734192,0.0,2.1847362518310547,0.0,0.0093147540464997,5.68897819519043,0.0,0.0876629725098609,0.7451093196868896,0.0,0.0,3.0,19.0,1.0,2.0,0.0,0.3562018275260925,-6.147385597229004
RDAYQONDWYRSDK-UHFFFAOYSA-N,RDAYQONDWYRSDK,O=C(Nc1ccccc1C(F)(F)F)c1ccccc1Br,geom_drugs,True,batch3,-4.843333721160889,0.2856136262416839,3.751487493515015,2.600923776626587,1.4289169311523438,0.8514981865882874,0.9401938319206238,0.7968460321426392,0.550000011920929,0.0,2.4000773429870605,0.0,0.0033788466826081,5.231446743011475,0.7376781702041626,0.0094804167747497,0.6646314263343811,1.0,0.7217121124267578,6.0,13.0,2.0,1.0,0.0,0.1421752423048019,-4.843333721160889
RDFJYNGOOBBAOR-UHFFFAOYSA-O,RDFJYNGOOBBAOR,C[NH+](C)CC#CCn1c2ccccc2c2ccccc21,geom_drugs,True,batch3,-4.3793625831604,0.2583393156528473,4.2756757736206055,5.254488468170166,1.885607481002808,0.9381791949272156,0.8509399890899658,0.7020052075386047,0.4000000059604645,0.0,2.271665573120117,0.0,0.0663419514894485,1.4007582664489746,0.6118718981742859,0.1490288823843002,1.0,0.0,0.0,7.0,16.0,2.0,2.0,0.0,0.1420397758483886,-4.3793625831604
RDFYHUIFHFTFOT-UHFFFAOYSA-N,RDFYHUIFHFTFOT,NC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,-6.391520023345947,0.2970319390296936,3.620379686355591,4.026540279388428,1.43268084526062,0.7729032039642334,0.7694612145423889,0.6464699506759644,0.5789473652839661,0.0,2.184909105300904,0.0,0.0038767396472394,1.1288141012191772,0.8008406758308411,0.0113299237564206,1.0,1.0,0.6109169125556946,3.0,11.0,2.0,1.0,0.0075833331793546,0.2310879677534103,-6.391520023345947
RDMDDPNHSPUVQK-UHFFFAOYSA-N,RDMDDPNHSPUVQK,CC1=C(C#N)C(C)C2=C(CC(C)(C)CC2=O)N1,geom_drugs,True,batch3,-6.97731876373291,0.3074113428592682,2.672468900680542,1.913373589515686,2.3582327365875244,0.8212186098098755,1.0,1.0,0.8235294222831726,1.0,1.611766338348389,0.0,0.0,2.6903083324432373,0.6723498106002808,0.0,0.5369071960449219,1.0,0.3448555171489715,9.0,24.0,2.0,2.0,0.0,0.2643010020256042,-6.97731876373291
RDMGZYWYUYVZDH-UHFFFAOYSA-N,RDMGZYWYUYVZDH,O=C(Nc1cccc(C(F)(F)F)c1)c1cncs1,geom_drugs,True,batch3,-5.2356390953063965,0.3830841779708862,2.3304531574249268,1.5816893577575684,2.624065637588501,0.7379498481750488,1.0,0.8413913249969482,0.7777777910232544,0.0,2.431068420410156,0.0,0.0045652040280401,5.030233383178711,0.7290051579475403,0.0105476379394531,0.4317559897899627,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.1404543370008468,-5.2356390953063965
RDQMWTVUMTXRLF-LCYFTJDESA-N,RDQMWTVUMTXRLF,Cc1ccc2c(c1)/C(=C/c1ccccc1F)C(=O)N2,geom_drugs,True,batch3,-6.35990571975708,0.3152984380722046,3.485391616821289,4.598511219024658,2.3802273273468018,0.8096630573272705,1.0,0.9192217588424684,0.6315789222717285,1.0,2.077409029006958,0.0,0.0,4.380300045013428,0.3208311796188354,0.0,0.7913089394569397,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.124552346765995,-6.35990571975708
RDSSUBFASYCVIK-UHFFFAOYSA-N,RDSSUBFASYCVIK,CNC(=O)COc1ccc(Cl)c2cccnc12,geom_drugs,True,batch3,-4.243245601654053,0.3653571307659149,3.0448665618896484,2.0804569721221924,1.455109477043152,0.7573620080947876,1.0,0.8454599976539612,0.7058823704719543,0.0,2.178577184677124,0.0,0.0,2.0333285331726074,0.1103152334690094,0.0,0.6026948690414429,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1856022477149963,-4.243245601654053
REENMOMQIUHJBT-UHFFFAOYSA-N,REENMOMQIUHJBT,Fc1cc(Br)cc(F)c1NC(=S)N1CCOCC1,geom_drugs,True,batch3,-6.583662509918213,0.3109947144985199,0.9525771141052246,1.415411114692688,2.7516121864318848,0.8311684727668762,1.0,1.0,0.8888888955116272,0.0,2.3149056434631348,0.0,0.0,1.7905598878860474,0.5466923713684082,0.0,1.0,0.0,0.0,3.0,19.0,2.0,3.0,0.0,0.152322456240654,-6.583662509918213
REGZZMYIDMVSBE-UHFFFAOYSA-N,REGZZMYIDMVSBE,O=C(O)C1Nc2ccc(Br)cc2C2C=CCC12,geom_drugs,True,batch3,-5.0690202713012695,0.2884768545627594,4.457420825958252,3.723764181137085,1.829091191291809,0.7775483727455139,0.7968460321426392,0.7968460321426392,0.529411792755127,1.0,1.9838510751724243,0.0,0.0,4.7787017822265625,0.3751952648162842,0.0,0.448838859796524,0.0,0.0,1.0,13.0,0.0,1.0,0.0,0.1420478820800781,-5.0690202713012695
REHUMWGHYZLDJA-UHFFFAOYSA-N,REHUMWGHYZLDJA,CCc1cc2c(s1)NC(=O)CN=C2c1cccs1,geom_drugs,True,batch3,-4.911720275878906,0.2551702260971069,3.885469436645508,4.686049938201904,1.710635781288147,0.8281863927841187,0.7691609859466553,0.6201061010360718,0.5,0.0,2.157926321029663,0.0,0.0,6.654096603393555,0.0,0.0,0.7910749912261963,0.0,0.0,1.0,11.0,1.0,0.0,0.0,0.1084529757499694,-4.911720275878906
RENAWGQIHCWXQF-UHFFFAOYSA-N,RENAWGQIHCWXQF,O=C(Nc1ccc(F)cc1)Nc1ccccc1F,geom_drugs,True,batch3,-5.838865756988525,0.3913732469081878,2.600146532058716,3.751998424530029,1.942471146583557,0.748301088809967,1.0,0.7704821825027466,0.6666666865348816,0.0,2.253287553787231,0.0,0.0415405482053756,3.543227195739746,0.3557871580123901,0.0427821613848209,0.4150604903697967,0.0,0.0,6.0,14.0,3.0,2.0,0.0,0.3084852695465088,-5.838865756988525
REOUSSGUTFKMAI-UHFFFAOYSA-N,REOUSSGUTFKMAI,O=C(Nc1ccc(Cl)cn1)c1ccccc1F,geom_drugs,True,batch3,-5.944753170013428,0.3940500617027282,0.7183541655540466,1.4816333055496216,3.327667236328125,0.7215197086334229,1.0,1.0,0.9411764740943908,0.0,2.372581243515014,0.0,0.0,2.503541946411133,0.0,0.0,0.3603997826576233,0.0,0.0,2.0,17.0,3.0,1.0,0.0,0.1741184294223785,-5.944753170013428
RETCOAKVWDFNOI-UHFFFAOYSA-N,RETCOAKVWDFNOI,O=C(CCn1cccc1)Nc1cccc(F)c1,geom_drugs,True,batch3,-5.703328609466553,0.3545246124267578,1.785620927810669,1.581140398979187,2.5854837894439697,0.7583942413330078,1.0,0.9711086750030518,0.7647058963775635,1.0,2.0679965019226074,0.0,0.0,1.5593425035476685,0.6389605402946472,0.0,1.0,1.0,0.8809782266616821,9.0,19.0,3.0,2.0,0.0,0.1629205793142318,-5.703328609466553
RFBNGWPBQUOUNT-UHFFFAOYSA-N,RFBNGWPBQUOUNT,O=S1(=O)c2cccc3cccc(c23)N1CCBr,geom_drugs,True,batch3,-4.638354778289795,0.3330080807209015,3.8164138793945312,4.615857124328613,1.8217589855194087,0.7779211401939392,0.9361383318901062,0.6752660274505615,0.6470588445663452,0.0,2.1762804985046387,0.0,0.0,3.724073648452759,0.3122396767139435,0.0,0.3008248209953308,0.0,0.0,4.0,12.0,3.0,0.0,0.0,0.1531786620616912,-4.638354778289795
RFRPZHVXVBVCNC-UHFFFAOYSA-N,RFRPZHVXVBVCNC,CCC1(C)N([O-])C(C)=C(c2ccccc2)[N+]1=O,geom_drugs,True,batch3,-7.472952365875244,0.3239101469516754,0.4230405688285827,1.81422221660614,3.279777765274048,0.8047885298728943,1.0,1.0,1.0,1.0,2.03127121925354,0.0,0.0114537104964256,3.060845375061035,0.5381997227668762,0.0115092918276786,0.8196916580200195,0.0,0.0,8.0,26.0,4.0,0.0,0.0,0.1828560680150985,-7.472952365875244
RFWTUXRVMVVGMP-UHFFFAOYSA-N,RFWTUXRVMVVGMP,Cc1ccccc1NC(=O)Nc1ccccn1,geom_drugs,True,batch3,-5.531294822692871,0.3782417178153991,1.5962597131729126,2.906106948852539,2.51821517944336,0.7524014115333557,1.0,0.9192217588424684,0.8235294222831726,1.0,2.040208339691162,0.0,0.0419499315321445,2.8681976795196533,0.6269490122795105,0.0431205630302429,0.7164583802223206,0.0,0.0,5.0,17.0,4.0,1.0,0.0,0.1819753646850586,-5.531294822692871
RFXDMILSJZCTDQ-UHFFFAOYSA-N,RFXDMILSJZCTDQ,CC1(C)CC(=O)c2c(nc3ccccc3c2N)C1,geom_drugs,True,batch3,-6.728299140930176,0.3359740078449249,3.0170960426330566,3.833513021469116,1.9883155822753904,0.8090896010398865,1.0,1.0,0.7777777910232544,1.0,1.663765549659729,0.0,0.045050386339426,4.647506713867188,0.0160262789577245,0.1521318554878235,0.1990491151809692,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.1899547129869461,-6.728299140930176
RFYOTDOOADPFKW-UHFFFAOYSA-N,RFYOTDOOADPFKW,Cc1cccc(C)c1NC(=O)Nc1cccs1,geom_drugs,True,batch3,-5.695345401763916,0.3321735262870788,3.0160036087036133,3.670534610748291,1.5414572954177856,0.7959569692611694,1.0,0.8973469734191895,0.7058823704719543,2.0,2.013251543045044,0.0,0.0377186052501201,3.887571096420288,0.4153452515602112,0.0424506366252899,0.3527145981788635,0.0,0.0,9.0,18.0,3.0,1.0,0.0,0.169204905629158,-5.695345401763916
RGCKGOZRHPZPFP-UHFFFAOYSA-N,RGCKGOZRHPZPFP,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,geom_drugs,True,batch3,-6.994307994842529,0.3921855688095093,1.1302263736724854,2.547314167022705,3.272866725921631,0.7108817100524902,1.0,1.0,0.9444444179534912,1.0,1.5602052211761477,0.0,0.0,4.89863395690918,0.0,0.0,0.3953615725040436,0.0,0.0,7.0,20.0,3.0,1.0,0.1825000047683715,0.2136920392513275,-6.994307994842529
RGCLOQRSJMNSPX-UHFFFAOYSA-N,RGCLOQRSJMNSPX,O=C(Nc1cccnc1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch3,-5.617724418640137,0.3631846606731415,0.3170583248138428,1.7952189445495603,3.2378146648406982,0.7600573301315308,1.0,1.0,0.9411764740943908,0.0,2.314154148101806,0.0,0.0,2.205596685409546,0.0,0.0,0.6960309147834778,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.2353748381137848,-5.617724418640137
RGGRSXDCXFADGM-UHFFFAOYSA-N,RGGRSXDCXFADGM,CC1CC(C(F)(F)F)n2ncc(C(=O)O)c2N1,geom_drugs,True,batch3,-5.061846256256104,0.3361838459968567,3.631955146789551,4.347080230712891,1.750131130218506,0.6915842294692993,0.7170000076293945,0.39475217461586,0.5882353186607361,1.0,1.778317093849182,0.0,0.0020984825678169,5.575244426727295,0.4074723124504089,0.008599130436778,0.6722995638847351,0.0,0.0,1.0,6.0,5.0,2.0,0.1191666647791862,0.1817654371261596,-5.061846256256104
RGPDEAGGEXEMMM-UHFFFAOYSA-O,RGPDEAGGEXEMMM,C[NH+]1CCOC(c2ccccc2)c2ccccc2C1,geom_drugs,True,batch3,-5.401243209838867,0.2716928124427795,3.939974308013916,4.240091323852539,1.1843935251235962,0.901562750339508,0.8754252195358276,0.8195165395736694,0.5263158082962036,0.0,2.239341735839844,0.0,0.0585089288651943,5.038529396057129,0.6434203386306763,0.1362139731645584,1.0,0.0,0.0,5.0,15.0,1.0,2.0,0.0,0.1381699740886688,-5.401243209838867
RGRNAQFSIRFIOV-UHFFFAOYSA-N,RGRNAQFSIRFIOV,CN1CCN(c2ncnc3ccc(Br)cc23)CC1,geom_drugs,True,batch3,-5.005609512329102,0.3414683640003204,3.2288503646850586,2.553823947906494,2.509883165359497,0.8481720685958862,1.0,0.9014156460762024,0.6111111044883728,0.0,2.1687519550323486,0.0,0.0901743024587631,1.8822704553604128,0.9246407747268676,0.1391910165548324,1.0,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.1386081874370575,-5.005609512329102
RGSVXQJPSWZXOP-UHFFFAOYSA-N,RGSVXQJPSWZXOP,c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1,geom_drugs,True,batch3,-5.886349678039551,0.2960593700408935,3.7421529293060303,2.683424234390259,1.6465632915496826,1.0513834953308103,0.9945148825645448,0.8195165395736694,0.523809552192688,1.0,1.9109340906143188,0.0,0.1228212937712669,3.610480546951294,0.9097940325737,0.1281054764986038,1.0,1.0,0.7949591279029846,8.0,15.0,1.0,1.0,0.0,0.1464412361383438,-5.886349678039551
RHCLDRNURYJHJR-UHFFFAOYSA-N,RHCLDRNURYJHJR,S=C(Nc1ccccc1)Nc1ccccc1Br,geom_drugs,True,batch3,-5.318871974945068,0.3110465407371521,3.657545566558838,3.889033317565918,1.069045901298523,0.8156558871269226,0.959578275680542,0.7230842709541321,0.6470588445663452,0.0,2.1508030891418457,0.0,0.0,4.042570114135742,0.4187812507152557,0.0,0.4528938233852386,0.0,0.0,5.0,11.0,2.0,2.0,0.0,0.2584777176380157,-5.318871974945068
RHGVMKXGKTXKNM-UHFFFAOYSA-N,RHGVMKXGKTXKNM,Cn1cc(C(=O)NCc2ccccc2F)cn1,geom_drugs,True,batch3,-6.551103591918945,0.3779140710830688,0.349566787481308,1.591371774673462,3.3721704483032227,0.7418208122253418,1.0,1.0,0.9411764740943908,0.0,2.185868740081787,0.0,0.0,2.3331005573272705,0.0,0.0,0.8480901122093201,0.0,0.0,7.0,20.0,4.0,1.0,0.0,0.1686089932918548,-6.551103591918945
RHPYWFJFFJOGQW-UHFFFAOYSA-N,RHPYWFJFFJOGQW,Cc1cc(-c2ccc(Cl)cc2Cl)c(C#N)c(=O)[nH]1,geom_drugs,True,batch3,-3.904477596282959,0.1650045961141586,5.85311222076416,4.974647998809815,1.912029504776001,0.8053333163261414,0.3865547776222229,0.3250591158866882,0.2222222238779068,1.0,1.7880377769470217,0.0,0.0,4.318185806274414,0.8728177547454834,0.0,0.4606708884239197,1.0,0.3911534249782562,3.0,7.0,1.0,1.0,0.0,0.1162259727716445,-3.904477596282959
RHQBSFJCRQJESW-UHFFFAOYSA-N,RHQBSFJCRQJESW,Cc1cc(NC(=O)c2c(F)cccc2Cl)no1,geom_drugs,True,batch3,-5.95889139175415,0.3919678330421448,1.2947756052017212,1.349928379058838,2.606302261352539,0.724186360836029,1.0,0.979621410369873,0.9411764740943908,0.0,2.306091070175171,0.0,0.0,1.731139898300171,0.374657392501831,0.0,0.7175343632698059,0.0,0.0,3.0,15.0,4.0,2.0,0.0,0.1570606976747512,-5.95889139175415
RHXWVLGYRAMFHP-UHFFFAOYSA-N,RHXWVLGYRAMFHP,Cc1ccccc1C1NC(=O)Cc2ccccc21,geom_drugs,True,batch3,-5.346569061279297,0.2646485269069671,4.401471614837647,4.943558216094971,1.4291373491287231,0.8097491264343262,0.7976417541503906,0.7976417541503906,0.4444444477558136,1.0,1.7161483764648438,0.0,0.0,4.82979679107666,0.6033439636230469,0.0,0.6097133755683899,0.0,0.0,3.0,16.0,0.0,1.0,0.0,0.1645343750715255,-5.346569061279297
RHZCAGRSRUWWDU-UHFFFAOYSA-N,RHZCAGRSRUWWDU,CC(NC(=O)C1CC12CCC2)c1ccccc1,geom_drugs,True,batch3,-6.128909111022949,0.3101713955402374,1.031982183456421,2.614755868911743,3.007322072982788,0.8324874639511108,1.0,1.0,0.8823529481887817,0.0,2.323855400085449,0.0,0.0,3.18030858039856,0.4862255752086639,0.0,0.5689132213592529,0.0,0.0,4.0,26.0,2.0,0.0,0.0,0.1686505824327469,-6.128909111022949
RIAYZJVKRQJSBF-UHFFFAOYSA-N,RIAYZJVKRQJSBF,O=C(Nc1ccccc1)N1CCc2ccccc21,geom_drugs,True,batch3,-5.716444969177246,0.3463149070739746,2.018315076828003,3.5643699169158936,2.29994797706604,0.792860209941864,1.0,0.94516521692276,0.7222222089767456,0.0,2.2988810539245605,0.0,0.019565001130104,3.785684823989868,0.2430087178945541,0.0426337532699108,0.6706334948539734,0.0,0.0,9.0,17.0,3.0,1.0,0.0,0.2998970746994018,-5.716444969177246
RIEJCPXMBZAQCR-UHFFFAOYSA-N,RIEJCPXMBZAQCR,Cc1c(O)cc2n(c1=O)-c1ccccc1C2(C)C,geom_drugs,True,batch3,-4.497419357299805,0.3193943500518799,3.381600141525269,4.293520927429199,1.8976644277572632,0.8038996458053589,1.0,0.8932783007621765,0.7222222089767456,1.0,2.014243602752685,0.0,0.0,0.4740381836891174,0.9750996232032776,0.0,1.0,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1913510113954544,-4.497419357299805
RIEQFZNMJXZNHL-UHFFFAOYSA-N,RIEQFZNMJXZNHL,C#CCOC(=O)Nc1cnccc1C(F)(F)F,geom_drugs,True,batch3,-3.6108343601226807,0.3897019028663635,3.8349127769470215,2.8079488277435303,0.8456993699073792,0.681892454624176,0.8193626403808594,0.6201061010360718,0.5882353186607361,0.0,2.1406900882720947,0.0,0.0278948470950126,3.412510871887207,0.6653187870979309,0.0282115712761878,0.2544572651386261,0.0,0.0,2.0,11.0,3.0,1.0,0.0,0.1461564302444458,-3.6108343601226807
RINSWVRUQUGXJI-UHFFFAOYSA-N,RINSWVRUQUGXJI,CC(C)(C)C(=O)Nc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,-5.802465915679932,0.3305363953113556,0.7637723088264465,1.4200481176376345,3.081157922744751,0.807655930519104,1.0,1.0,0.9444444179534912,0.0,2.233900308609009,0.0,0.0084960339590907,3.8523781299591056,0.6824429631233215,0.0094498498365283,0.316155195236206,0.0,0.0,2.0,22.0,3.0,1.0,0.0,0.1416073888540268,-5.802465915679932
RJEYLKMGHWEFMQ-UHFFFAOYSA-N,RJEYLKMGHWEFMQ,Nc1c2c(nc3sc4c(c13)CCCC4)CCCC2,geom_drugs,True,batch3,-6.61213493347168,0.2973333597183227,2.693910598754883,3.9271914958953857,2.2975335121154785,0.8513548374176025,1.0,1.0,0.7777777910232544,2.0,1.608586311340332,0.0,0.0404667295515537,4.916278839111328,0.0,0.1690223067998886,0.1503598242998123,0.0,0.0,11.0,19.0,2.0,1.0,0.0,0.2951763868331909,-6.61213493347168
RJVODOGPAUKCCR-UHFFFAOYSA-N,RJVODOGPAUKCCR,Cc1cccc(C(=O)Nc2cccnc2Cl)c1,geom_drugs,True,batch3,-5.538534164428711,0.3570915460586548,1.4479577541351318,1.3415478467941284,2.9625959396362305,0.7676559090614319,1.0,0.9548940062522888,0.8235294222831726,0.0,2.2182929515838623,0.0,0.0,1.3907371759414673,0.6861732006072998,0.0,1.0,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1238332092761993,-5.538534164428711
RKERNVBCOIOPFR-QPJJXVBHSA-N,RKERNVBCOIOPFR,ClC1=C(Cl)C(Cl)=C(Cl)C1=C/C=C/c1ccccc1,geom_drugs,True,batch3,-5.1582560539245605,0.2876028418540954,2.303387403488159,3.2296831607818604,2.067728281021118,0.8742365837097168,1.0,1.0,0.6666666865348816,0.0,2.290461540222168,0.0,0.0,4.432649612426758,0.5614914298057556,0.0,0.7380350232124329,0.0,0.0,2.0,20.0,0.0,0.0,0.0,0.1679417043924331,-5.1582560539245605
RKIKQWMBIXWDDC-UHFFFAOYSA-N,RKIKQWMBIXWDDC,O=C(NC(=O)c1ccccc1)OCC(F)(F)F,geom_drugs,True,batch3,-4.3509674072265625,0.4232422113418579,1.13984477519989,2.550239086151123,3.200392961502075,0.6911827921867371,1.0,0.845880389213562,0.8823529481887817,0.0,2.3021318912506104,0.0,0.0155151868239045,1.7887827157974243,0.4467253088951111,0.0255261361598968,1.0,0.0,0.0,5.0,15.0,4.0,1.0,0.0,0.1521176695823669,-4.3509674072265625
RKWKBJCBFSUJDX-UHFFFAOYSA-N,RKWKBJCBFSUJDX,COc1ccc(C(=S)Nc2ccccc2)cc1,geom_drugs,True,batch3,-4.8849778175354,0.3096058964729309,4.19996452331543,5.062744140625,1.5771201848983765,0.7950107455253601,0.8948096632957458,0.7198113203048706,0.5882353186607361,0.0,2.1539926528930664,0.0,0.0,5.103301525115967,0.0258386880159378,0.0,0.5596237182617188,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.1484535634517669,-4.8849778175354
RKYQHJLGLRHIIU-XFFZJAGNSA-N,RKYQHJLGLRHIIU,COC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O,geom_drugs,True,batch3,-5.982568740844727,0.3825105130672455,1.328494668006897,2.5009241104125977,3.036604404449463,0.752200722694397,1.0,1.0,0.8823529481887817,0.0,2.186474084854126,0.0,0.0288533326238393,4.593768119812012,0.3390149176120758,0.0468932203948497,0.7162030339241028,0.0,0.0,9.0,20.0,3.0,2.0,0.0,0.2609300017356872,-5.982568740844727
RLCXDXCCNYCGRZ-UHFFFAOYSA-N,RLCXDXCCNYCGRZ,O=C(N1CCc2[nH]c3ccccc3c2C1)C(F)(F)F,geom_drugs,True,batch3,-7.191325664520264,0.3453354239463806,1.8697596788406368,3.2570607662200928,2.752527475357056,0.7743942737579346,1.0,0.9715290665626526,0.7894737124443054,1.0,1.9771997928619385,0.0,0.0079797813668847,0.9715996980667114,0.832935094833374,0.0276148300617933,1.0,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.155065968632698,-7.191325664520264
RLIFBXXCDPXVTL-UHFFFAOYSA-N,RLIFBXXCDPXVTL,N#Cc1c2c(c(-c3ccco3)[nH]c1=O)CCCC2,geom_drugs,True,batch3,-5.307443141937256,0.2630112469196319,4.8204498291015625,5.040131092071533,1.2985451221466064,0.7706953287124634,0.6733574271202087,0.468513935804367,0.5,1.0,1.6409966945648191,0.0,0.0,3.74930739402771,0.0,0.0,0.2899074256420135,0.0,0.0,1.0,7.0,3.0,1.0,0.1223749965429306,0.1402832120656967,-5.307443141937256
RLIXVONFOXAXLN-UHFFFAOYSA-N,RLIXVONFOXAXLN,O=c1cc(NC2CCCCC2)c2ccccc2o1,geom_drugs,True,batch3,-5.39521598815918,0.310338407754898,3.857447862625122,3.337708711624145,2.0053865909576416,0.8243727684020996,1.0,0.949233889579773,0.5555555820465088,1.0,2.0057907104492188,0.0,0.0111110005527734,5.607500076293945,0.4754199981689453,0.0473207868635654,0.2988801002502441,1.0,0.95638906955719,8.0,20.0,1.0,1.0,0.0,0.1894698441028595,-5.39521598815918
RLJFTICUTYVZDG-UHFFFAOYSA-O,RLJFTICUTYVZDG,CSc1ccc2c(c1)C(N1CC[NH+](C)CC1)Cc1ccccc1S2,geom_drugs,True,batch3,-4.898608207702637,0.2703240811824798,4.386780738830566,5.1680121421813965,2.010078191757202,1.1916272640228271,1.0,0.9929835200309752,0.5,0.0,2.1666293144226074,0.0,0.0449784994125366,5.02806282043457,0.4322898387908935,0.103714071214199,1.0,0.0,0.0,7.0,18.0,0.0,1.0,0.0,0.1939137428998947,-4.898608207702637
RLOJAFTZOANIHB-UHFFFAOYSA-N,RLOJAFTZOANIHB,Cc1ccc(O)c(-c2cc(C(F)(F)F)[nH]n2)c1,geom_drugs,True,batch3,-6.232771873474121,0.3488847315311432,4.1194939613342285,3.384894371032715,2.357980489730835,0.6881720423698425,0.8016635179519653,0.7457547783851624,0.529411792755127,2.0,1.6569828987121582,0.0,0.0004474579764064,6.82811975479126,0.6363455653190613,0.0120208235457539,0.216174691915512,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.0898927748203277,-6.232771873474121
RMMXTBMQSGEXHJ-UHFFFAOYSA-N,RMMXTBMQSGEXHJ,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,geom_drugs,True,batch3,-7.136647701263428,0.3522733449935913,0.5987926721572876,1.5086816549301147,3.416079521179199,0.8051612973213196,1.0,1.0,0.9411764740943908,1.0,2.094207525253296,0.0,0.0750763118267059,2.582648515701294,0.4584039747714996,0.0825815126299858,0.5961399674415588,0.0,0.0,10.0,26.0,4.0,1.0,0.0,0.2330488860607147,-7.136647701263428
RMNPBYDOBFXBFH-UHFFFAOYSA-N,RMNPBYDOBFXBFH,CC(=O)NC1(C(F)(F)F)C(=O)NC(C)=C1C#N,geom_drugs,True,batch3,-5.841576099395752,0.4174033105373382,1.205294489860535,1.1213613748550415,2.8003194332122803,0.6921576857566833,1.0,0.9455856084823608,1.0,0.0,2.224896192550659,0.0,0.0040044505149126,2.5356717109680176,0.0522887967526912,0.0089431377127766,0.3222582936286926,0.0,0.0,10.0,17.0,5.0,3.0,0.3664999902248382,0.4611532390117645,-5.841576099395752
RMPHLHTWKSAGOP-UHFFFAOYSA-N,RMPHLHTWKSAGOP,Fc1ccc(Nc2nnc(C(F)(F)F)s2)cc1,geom_drugs,True,batch3,-5.393346786499023,0.4026439189910888,1.7578119039535522,1.2975759506225586,2.6832494735717773,0.6729175448417664,0.9185160994529724,0.6205264925956726,0.7647058963775635,1.0,2.067078113555908,0.0,0.0117849353700876,3.2003777027130127,0.4917419850826263,0.0117849363014101,0.6412367224693298,0.0,0.0,3.0,10.0,3.0,1.0,0.0,0.1452616304159164,-5.393346786499023
RNGGBGHMQHFNPX-UHFFFAOYSA-N,RNGGBGHMQHFNPX,O=C(Cc1ccc(F)cc1)Nc1ccc(F)cc1,geom_drugs,True,batch3,-5.934385776519775,0.3469542562961578,1.8004515171051023,3.0815937519073486,2.440092325210572,0.7678279280662537,1.0,1.0,0.7777777910232544,1.0,2.084273338317871,0.0,0.0,3.395453929901123,0.3894473910331726,0.0,0.8260080218315125,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1966971009969711,-5.934385776519775
RNXSCPPGHZOXFA-UHFFFAOYSA-N,RNXSCPPGHZOXFA,NC(=O)c1cc2c(s1)-c1cc(Cl)ccc1SC2,geom_drugs,True,batch3,-4.9189534187316895,0.2865088880062103,3.8563015460968018,4.792991161346436,2.122058153152466,0.7782939076423645,0.7513079643249512,0.4944573938846588,0.529411792755127,0.0,2.2240183353424072,0.0,0.0,2.398004531860352,0.0,0.0,0.4623895287513733,0.0,0.0,2.0,8.0,2.0,1.0,0.0,0.1258466839790344,-4.9189534187316895
ROEMBHZFNMLLSU-UHFFFAOYSA-N,ROEMBHZFNMLLSU,Cc1cc(C)c2nc3c(c(C(=O)O)c2c1)CCC3,geom_drugs,True,batch3,-2.825246810913086,0.2463853508234024,5.633121490478516,5.870461463928223,1.065100073814392,0.8003154397010803,0.6597269773483276,0.598231315612793,0.3888888955116272,1.0,1.8339494466781616,0.0,0.0210256520658731,5.416209220886231,0.0,0.1435647755861282,0.9833259582519532,0.0,0.0,1.0,12.0,1.0,2.0,0.0,0.15325528383255,-2.825246810913086
ROGKAMRACWLKAA-VIZOYTHASA-N,ROGKAMRACWLKAA,Cc1ccsc1/C=N/Nc1ccc(F)cc1F,geom_drugs,True,batch3,-5.881455898284912,0.3617756962776184,2.6832494735717773,3.900674104690552,2.7088968753814697,0.7494193315505981,1.0,0.7964256405830383,0.7058823704719543,1.0,2.043161630630493,0.0,0.0,3.8749539852142334,0.5541846752166748,0.0,1.0,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.1366899460554123,-5.881455898284912
ROGKOAGYWALUMD-UHFFFAOYSA-O,ROGKOAGYWALUMD,Cn1cccc1C[NH2+]CCc1ccc(F)cc1,geom_drugs,True,batch3,-5.390273571014404,0.3263201117515564,3.423714637756348,4.104687690734863,1.7713154554367063,0.8184946179389954,1.0,1.0,0.7058823704719543,1.0,1.929334044456482,0.0,0.0379785671830177,4.841574668884277,0.0,0.1489873081445694,0.4477465450763702,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.1172201782464981,-5.390273571014404
RONZAEMNMFQXRA-INIZCTEOSA-N,RONZAEMNMFQXRA,CN1CCN2c3ncccc3Cc3ccccc3[C@@H]2C1,geom_drugs,True,batch3,-4.069068431854248,0.1833692193031311,5.092635631561279,4.1740007400512695,0.9080193042755128,0.91093909740448,0.6337834596633911,0.5722878575325012,0.3499999940395355,0.0,2.128602743148804,0.0,0.0035374681465327,6.685900688171387,0.2799492180347442,0.1475894749164581,0.1836690455675125,0.0,0.0,0.0,11.0,1.0,1.0,0.0,0.1430917829275131,-4.069068431854248
RONZAEMNMFQXRA-UHFFFAOYSA-N,RONZAEMNMFQXRA,CN1CCN2c3ncccc3Cc3ccccc3C2C1,geom_drugs,True,batch3,-4.106966495513916,0.2118115723133087,5.003797054290772,5.647739410400391,1.6137197017669678,0.9120573401451112,0.7949843406677246,0.6719930768013,0.449999988079071,1.0,2.066137313842773,0.0,0.0002053878270089,8.022407531738281,0.1804952919483184,0.1375785917043686,0.3402095735073089,0.0,0.0,2.0,13.0,2.0,0.0,0.0,0.1402590870857238,-4.106966495513916
ROPKWTXXAWVJOY-UHFFFAOYSA-N,ROPKWTXXAWVJOY,Cc1cccc(Nc2nc3c(s2)CCCC3)c1,geom_drugs,True,batch3,-5.816235065460205,0.3138965666294098,1.6382207870483398,2.8958606719970703,2.944160223007202,0.8116702437400818,1.0,0.9711086750030518,0.7647058963775635,1.0,1.947459936141968,0.0,0.0,2.477954864501953,0.0,0.0,0.6590306758880615,0.0,0.0,7.0,19.0,2.0,1.0,0.0,0.1316346228122711,-5.816235065460205
ROWKHRWNMQPEIS-UHFFFAOYSA-N,ROWKHRWNMQPEIS,S=C(Nc1ccc2nsnc2c1)N1CCCC1,geom_drugs,True,batch3,-4.687372207641602,0.2924311459064483,3.302829027175904,3.8689115047454834,1.9109948873519893,0.7924301028251648,0.8183904886245728,0.520400881767273,0.5882353186607361,0.0,2.200510740280152,0.0,0.0,5.5588459968566895,0.2468923777341842,0.0,0.3335217535495758,0.0,0.0,1.0,9.0,3.0,1.0,0.0,0.1450585573911667,-4.687372207641602
RPINYTXGRGTBJH-UHFFFAOYSA-N,RPINYTXGRGTBJH,CCCNC(=O)Cn1nc(C(F)(F)F)cc1C,geom_drugs,True,batch3,-5.233614921569824,0.3624458014965057,0.6875906586647034,2.1591291427612305,3.3017687797546387,0.7639856338500977,1.0,1.0,0.9411764740943908,0.0,2.110313892364502,0.0,0.0053733610548079,5.074413299560547,0.1823292225599289,0.0129333594813942,0.4450079798698425,1.0,0.2656163275241852,13.0,21.0,4.0,1.0,0.0,0.1412818431854248,-5.233614921569824
RPLCPCMSCLEKRS-BPIQYHPVSA-N,RPLCPCMSCLEKRS,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC,geom_drugs,True,batch3,-4.088749885559082,0.2502024471759796,4.740311622619629,4.0825700759887695,1.6815310716629028,1.1570465564727783,1.0,1.0,0.47826087474823,0.0,2.1811771392822266,0.0,0.0,8.619054794311523,0.4808344841003418,0.0,0.3968200087547302,0.0,0.0,9.0,24.0,0.0,0.0,0.0,0.2301044017076492,-4.088749885559082
RPLCPCMSCLEKRS-UHFFFAOYSA-N,RPLCPCMSCLEKRS,C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC,geom_drugs,True,batch3,-5.343499183654785,0.2301991730928421,3.7846505641937256,4.862842082977295,2.1000654697418213,1.1577061414718628,1.0,1.0,0.6086956262588501,2.0,1.9725488424301147,0.0,0.0,2.014875650405884,0.8388451337814331,0.0,1.0,1.0,0.7104828357696533,9.0,27.0,1.0,1.0,0.0,0.2143846005201339,-5.343499183654785
RPSUUNBXYWODIB-UHFFFAOYSA-N,RPSUUNBXYWODIB,COc1cc2c(cc1OC)C(SC)=NC(C)(C)C2,geom_drugs,True,batch3,-4.4218268394470215,0.2829257547855377,3.0521154403686523,3.933491468429565,1.9377779960632324,0.8921577334403992,1.0,0.9711086750030518,0.7222222089767456,0.0,2.3655405044555664,0.0,0.006480548530817,6.620298385620117,0.3057829439640045,0.120712973177433,0.4132267534732818,0.0,0.0,8.0,19.0,2.0,2.0,0.0,0.133904680609703,-4.4218268394470215
RPYFWWHSPMJDNM-UHFFFAOYSA-O,RPYFWWHSPMJDNM,COc1ccc2c(c1)cc1n2CC[NH+]2CCCN=C12,geom_drugs,True,batch3,-6.902096271514893,0.3665224015712738,2.042560815811157,3.505611658096313,2.639796257019043,0.8539354801177979,1.0,1.0,0.7894737124443054,0.0,2.124722957611084,0.0,0.1528935581445694,3.5887715816497803,0.3396425247192383,0.1587813049554824,1.0,0.0,0.0,10.0,23.0,3.0,1.0,0.0,0.1551176756620407,-6.902096271514893
RQAOBTNDYPBPBV-UHFFFAOYSA-N,RQAOBTNDYPBPBV,Cc1ccc2cc(C)c(N3CCC(C)CC3)nc2c1,geom_drugs,True,batch3,-6.41246509552002,0.2975999116897583,2.3629462718963623,3.5607025623321533,2.339792966842652,0.9237563014030457,1.0,1.0,0.7368420958518982,0.0,2.4173974990844727,0.0,0.0625043734908104,4.009928226470947,0.0,0.1472864896059036,0.2957689762115478,0.0,0.0,11.0,28.0,2.0,0.0,0.0,0.2543046474456787,-6.41246509552002
RQLIPOSZNGLUQJ-UHFFFAOYSA-N,RQLIPOSZNGLUQJ,O=C(Nc1ccc2c(c1)OCO2)N1CCCC1,geom_drugs,True,batch3,-5.198760986328125,0.3725146651268005,2.9610755443573,3.2470293045043945,1.5199487209320068,0.7424229383468628,0.9749765992164612,0.7198113203048706,0.7058823704719543,1.0,2.067831039428711,0.0,0.0252045486122369,4.652260780334473,0.4288382828235626,0.0427038893103599,0.3069292604923248,0.0,0.0,4.0,12.0,4.0,4.0,0.0,0.127704307436943,-5.198760986328125
RQXXKJZDJUYEOC-UHFFFAOYSA-N,RQXXKJZDJUYEOC,O=C(NC1(C(F)(F)F)OCCO1)c1ccc(F)cc1,geom_drugs,True,batch3,-5.6541924476623535,0.3664960563182831,2.121687173843384,3.451230764389038,2.7622458934783936,0.7572759985923767,1.0,0.8718238472938538,0.7894737124443054,0.0,2.447471141815185,0.0,0.0023766695521771,1.811090946197509,0.2276437878608703,0.0076991845853626,1.0,0.0,0.0,6.0,15.0,4.0,2.0,0.0,0.2282699197530746,-5.6541924476623535
RRNBLJTXLSDAQN-UHFFFAOYSA-N,RRNBLJTXLSDAQN,O=C1CCNc2ccc(-c3ccccc3)cc21,geom_drugs,True,batch3,-6.144453048706055,0.3695265352725982,1.843718409538269,1.2634135484695437,2.842010021209717,0.752200722694397,1.0,1.0,0.8235294222831726,0.0,2.25099778175354,0.0,0.0,2.116653680801392,0.2853870987892151,0.0,0.6554375886917114,0.0,0.0,9.0,20.0,2.0,1.0,0.0,0.1598043739795684,-6.144453048706055
RRQBCJDYYQAJST-UHFFFAOYSA-N,RRQBCJDYYQAJST,CCN1CCN(c2nc3ccccc3s2)CC1,geom_drugs,True,batch3,-6.593817710876465,0.3263350427150726,0.9211878180503844,2.3486719131469727,3.164647340774536,0.819756269454956,1.0,1.0,0.8823529481887817,0.0,2.20218276977539,0.0,0.0176682770252227,5.484322547912598,0.2722261250019073,0.1302492618560791,0.2944995760917663,0.0,0.0,3.0,22.0,3.0,1.0,0.0,0.1186585649847984,-6.593817710876465
RRSYKKZKLHUNEZ-UHFFFAOYSA-N,RRSYKKZKLHUNEZ,FC(F)(F)c1cccc(NC(=S)N2CCCC2)c1,geom_drugs,True,batch3,-5.679445743560791,0.2932987213134765,3.450268507003784,2.9163568019866943,2.4307031631469727,0.8112974762916565,0.8595577478408813,0.7980621457099915,0.6111111044883728,0.0,2.1278533935546875,0.0,0.0094519164413213,2.461000442504883,0.9637930393218994,0.0108346315100789,0.527766227722168,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.5173641443252563,-5.679445743560791
RRWANTVEMKYDHW-UHFFFAOYSA-N,RRWANTVEMKYDHW,O=C1CC(c2ccccc2)c2c(O)cc(O)cc2O1,geom_drugs,True,batch3,-5.605509281158447,0.2908622324466705,4.400859832763672,4.2397050857543945,0.7516698241233826,0.8015196919441223,0.8754252195358276,0.8195165395736694,0.5263158082962036,1.0,1.785211443901062,0.0,0.0019797284621745,6.29403018951416,0.2094744443893432,0.0433524288237094,0.6934549808502197,0.0,0.0,1.0,14.0,1.0,3.0,0.0281666666269302,0.1615741401910781,-5.605509281158447
RSABFJRZWWKBQI-UHFFFAOYSA-N,RSABFJRZWWKBQI,Cc1c(C)c(C)c(CN2CCCC2)c(C)c1C,geom_drugs,True,batch3,-4.064794063568115,0.3425894677639007,4.601113319396973,4.301427364349365,0.6419230699539185,0.9023655652999878,0.9888547658920288,0.9014156460762024,0.529411792755127,0.0,2.19395399093628,0.0,0.1536719799041748,3.580340623855591,0.4944434762001037,0.159331202507019,0.9246222376823424,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.1338141709566116,-4.064794063568115
RSIHSRDYCUFFLA-DYKIIFRCSA-N,RSIHSRDYCUFFLA,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O,geom_drugs,True,batch3,-6.65817403793335,0.253462553024292,2.452716112136841,3.7431211471557617,2.647044897079468,1.0272401571273804,1.0,1.0,0.761904776096344,0.0,2.1401638984680176,0.0,0.0,1.8289129734039309,0.9545153975486756,0.0,1.0,1.0,0.9564500451087952,11.0,37.0,1.0,1.0,0.0,0.197010263800621,-6.65817403793335
RSUCCTSHSZOQQS-UHFFFAOYSA-N,RSUCCTSHSZOQQS,OC1(c2cccs2)CN(c2ccccc2)C2=[N+]1CCCC2,geom_drugs,True,batch3,-6.119636535644531,0.2491033375263214,4.10468053817749,4.913665294647217,1.961894154548645,0.9728745222091676,1.0,0.8973469734191895,0.523809552192688,1.0,1.824235439300537,0.0,0.0,5.421229362487793,0.2886375486850738,0.0,0.8019739389419556,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1276069283485412,-6.119636535644531
RTCYQRHPJZIWRK-UHFFFAOYSA-N,RTCYQRHPJZIWRK,Cc1ccc(NC(=O)c2cnccn2)c(Br)c1,geom_drugs,True,batch3,-5.769760608673096,0.3555835783481598,0.5870275497436523,2.257798433303833,2.974605083465576,0.7695484161376953,1.0,1.0,1.0,0.0,2.4545488357543945,0.0,0.0,3.1536240577697754,0.4977617859840393,0.0,0.8120955228805542,0.0,0.0,1.0,18.0,4.0,1.0,0.0,0.1680965423583984,-5.769760608673096
RTLIEMOQHXGJEE-UHFFFAOYSA-N,RTLIEMOQHXGJEE,N#Cc1c(F)cccc1NCc1cccnc1,geom_drugs,True,batch3,-5.503361225128174,0.3768612146377563,3.2330198287963867,2.0037505626678467,1.605838418006897,0.7288888692855835,0.9943947792053224,0.8454599976539612,0.6470588445663452,1.0,2.0809671878814697,0.0,0.0,2.8737118244171143,0.8432231545448303,0.0,0.5593275427818298,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1579614728689193,-5.503361225128174
RTLMOYXIHOTFIH-UHFFFAOYSA-N,RTLMOYXIHOTFIH,Nc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1,geom_drugs,True,batch3,-6.276984214782715,0.3919154405593872,2.7286202907562256,3.732776641845703,1.936479449272156,0.7046308517456055,0.9795013070106506,0.918005645275116,0.6666666865348816,1.0,1.784832000732422,0.0,0.0005105878808535,6.3748393058776855,0.2411074936389923,0.0126905255019664,0.6648967862129211,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1115265488624572,-6.276984214782715
RTPJIANPZOSOFC-UHFFFAOYSA-N,RTPJIANPZOSOFC,O=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2,geom_drugs,True,batch3,-4.918416976928711,0.2644811868667602,4.464856624603272,4.457398414611816,0.9836350083351136,0.9063512682914734,0.9985366463661194,0.7676295638084412,0.5714285969734192,1.0,1.9471057653427124,0.0,0.0,4.775550842285156,0.4106980860233307,0.0,0.8276956677436829,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.1872646808624267,-4.918416976928711
RTYKZXSWOAWXDS-UHFFFAOYSA-N,RTYKZXSWOAWXDS,CC1=CC(C)(C)NC(=S)N1c1cccc2ccccc12,geom_drugs,True,batch3,-3.8064990043640137,0.1818768978118896,5.42144775390625,6.070806503295898,2.0011165142059326,0.9464946389198304,0.6719930768013,0.6719930768013,0.3499999940395355,0.0,2.259098052978516,0.0,0.0,7.701605319976807,0.0,0.0,0.6722380518913269,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.1217200458049774,-3.8064990043640137
RUHLUUNUEACYMX-UHFFFAOYSA-N,RUHLUUNUEACYMX,COc1ccccc1NC(=S)c1ccccc1,geom_drugs,True,batch3,-4.893912315368652,0.3100118935108185,3.7838118076324463,4.035869121551514,1.0216025114059448,0.794465959072113,0.8948096632957458,0.7198113203048706,0.5882353186607361,0.0,2.1349427700042725,0.0,0.0,3.580812692642212,0.5574438571929932,0.0,1.0,0.0,0.0,4.0,13.0,1.0,1.0,0.0,0.1373318284749984,-4.893912315368652
RUHQGRNZZQGBIG-UHFFFAOYSA-N,RUHQGRNZZQGBIG,CC(=O)c1sc2nc(C)c3c(c2c1N)CCCC3,geom_drugs,True,batch3,-5.301963806152344,0.3069436848163605,2.756049156188965,2.062916278839112,2.1904540061950684,0.8377634286880493,1.0,0.7935730814933777,0.7222222089767456,0.0,2.2235281467437744,0.0,0.0,2.5304102897644043,0.0,0.0,0.4005810022354126,1.0,0.3640819489955902,3.0,13.0,3.0,1.0,0.0,0.1679959297180175,-5.301963806152344
RULLULHXQRMGMI-UHFFFAOYSA-N,RULLULHXQRMGMI,CCOC(=O)c1c2n(c3ccc(O)cc13)CCC2,geom_drugs,True,batch3,-4.108447074890137,0.2498269081115722,4.796749114990234,3.872172117233277,1.28340482711792,0.7995412349700928,0.6103435158729553,0.4985260963439941,0.3888888955116272,0.0,2.130849838256836,0.0,0.032628808170557,1.9641557931900024,0.7233951687812805,0.04779988899827,0.7991355657577515,0.0,0.0,2.0,10.0,2.0,2.0,0.0,0.1545644253492355,-4.108447074890137
RULRBRJNTKCLLS-UHFFFAOYSA-N,RULRBRJNTKCLLS,C=CCn1c(C(CC)CC)nc2ccccc21,geom_drugs,True,batch3,-4.574324131011963,0.3527627289295196,3.280359983444214,3.773122549057007,1.5200103521347046,0.8494049906730652,0.9943947792053224,0.8454599976539612,0.6470588445663452,1.0,1.881474018096924,0.0,0.1421404629945755,3.8488850593566895,0.4977054595947265,0.1579184383153915,0.587061882019043,0.0,0.0,7.0,16.0,2.0,0.0,0.0,0.1187387704849243,-4.574324131011963
RVRGKIYDOLOVIA-UHFFFAOYSA-N,RVRGKIYDOLOVIA,Cc1cccc(NC(=O)C2C3CCCCC32)c1,geom_drugs,True,batch3,-5.282905578613281,0.316125750541687,0.245273470878601,1.5161287784576416,3.217569351196289,0.8231684565544128,1.0,1.0,0.8823529481887817,0.0,2.3718366622924805,0.0,0.0,0.6859967112541199,0.9587498903274536,0.0,1.0,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.1872662305831909,-5.282905578613281
RVVOXVPZROWMFT-UHFFFAOYSA-N,RVVOXVPZROWMFT,Cc1cccc(C)c1NC(=S)N1CCCCCC1,geom_drugs,True,batch3,-4.93274450302124,0.2681823372840881,4.147918701171875,5.142569065093994,2.273463726043701,0.9284874796867372,1.0,0.8276538848876953,0.5555555820465088,0.0,2.2116692066192627,0.0,0.0,4.432466983795166,0.2709828913211822,0.0,0.7151318788528442,0.0,0.0,4.0,19.0,2.0,2.0,0.0,0.1480545401573181,-4.93274450302124
RWMDMPWWLFFVKE-UHFFFAOYSA-N,RWMDMPWWLFFVKE,Cc1cc(Cl)c(OCCn2ccnc2)c(Br)c1,geom_drugs,True,batch3,-6.294168472290039,0.3538306355476379,0.6941317915916443,1.3163107633590698,3.219069242477417,0.8292186260223389,1.0,1.0,0.8823529481887817,0.0,2.407505989074707,0.0,0.0924599096179008,4.909089088439941,0.5164893269538879,0.191909059882164,0.4330596029758453,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.1197400167584419,-6.294168472290039
RWRHFNFMKNPHAB-JYRVWZFOSA-N,RWRHFNFMKNPHAB,O=C1Nc2ccc(Br)cc2/C1=C/C1CC=CCC1,geom_drugs,True,batch3,-6.982975006103516,0.291666179895401,1.9184794425964355,3.2332513332366943,2.757530689239502,0.8467956781387329,1.0,1.0,0.7777777910232544,1.0,2.0964512825012207,0.0,0.0,3.509186029434204,0.3682807087898254,0.0,1.0,0.0,0.0,4.0,23.0,2.0,1.0,0.0,0.3639506697654724,-6.982975006103516
RWVGBVDUMPFZFL-UHFFFAOYSA-N,RWVGBVDUMPFZFL,O=C1CC(c2ccccc2)CCc2sccc2N1,geom_drugs,True,batch3,-5.342086315155029,0.3081242442131042,3.536602020263672,3.6801042556762695,1.2493010759353638,0.8358136415481567,1.0,1.0,0.5555555820465088,0.0,2.4590158462524414,0.0,0.0,5.597867488861084,0.2595382332801819,0.0,0.3172818422317505,0.0,0.0,6.0,21.0,0.0,0.0,0.0,0.115047350525856,-5.342086315155029
RXFCFVUSGXCZPN-UHFFFAOYSA-N,RXFCFVUSGXCZPN,N#Cc1cc(N)ccc1Sc1ccc(Cl)cc1,geom_drugs,True,batch3,-3.972542524337769,0.2905849516391754,4.328125953674316,5.330301284790039,1.807976245880127,0.7871828079223633,0.795104444026947,0.59416264295578,0.529411792755127,0.0,2.4685535430908203,0.0,0.0,1.36830472946167,0.8175494074821472,0.0,0.5618699789047241,0.0,0.0,1.0,10.0,1.0,1.0,0.0,0.1822506636381149,-3.972542524337769
RXYDFGCDLFMFIQ-UHFFFAOYSA-N,RXYDFGCDLFMFIQ,O=C(Nc1ccccc1)N1CCCc2ccccc21,geom_drugs,True,batch3,-4.894491672515869,0.3159225285053253,3.0993812084198,4.201590061187744,2.2141127586364746,0.8496630787849426,1.0,0.8454599976539612,0.6315789222717285,0.0,2.2546775341033936,0.0,0.0352559573948383,3.603514909744263,0.3877277076244354,0.0367206968367099,0.3902559578418731,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1198073104023933,-4.894491672515869
RYBMWOVWDBBANP-UHFFFAOYSA-N,RYBMWOVWDBBANP,Clc1ccccc1C1SCC2Nc3ccccc3CN21,geom_drugs,True,batch3,-5.725061416625977,0.2676779925823211,3.680461883544922,4.899182319641113,2.3421363830566406,0.9304085969924928,1.0,0.8714034557342529,0.550000011920929,0.0,2.250498533248902,0.0,0.0,2.9883511066436768,0.6528735160827637,0.0,1.0,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1750274151563644,-5.725061416625977
RYHKUDQNUXCKPV-UHFFFAOYSA-N,RYHKUDQNUXCKPV,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)no1,geom_drugs,True,batch3,-5.865440845489502,0.3657273352146148,0.8325986266136169,1.4361412525177002,3.0137741565704346,0.7569032311439514,1.0,0.9938242435455322,0.9444444179534912,0.0,2.584859132766724,0.0,0.0,1.409691333770752,0.6827940344810486,0.0,1.0,0.0,0.0,1.0,15.0,4.0,2.0,0.0,0.2040399014949798,-5.865440845489502
RYKWISYLDAUBJQ-UHFFFAOYSA-N,RYKWISYLDAUBJQ,O=C(Cc1ccc(Cl)cc1)Nc1cccnc1,geom_drugs,True,batch3,-5.948756217956543,0.3453782796859741,1.892750859260559,3.142644166946411,2.32019591331482,0.769806444644928,1.0,1.0,0.7647058963775635,1.0,2.09318470954895,0.0,0.0,3.501934289932251,0.3856042325496673,0.0,0.8842251896858215,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1365837454795837,-5.948756217956543
RYTWUTIPDVPQJU-UHFFFAOYSA-N,RYTWUTIPDVPQJU,CC(O)c1nc2ccccc2n1C1CCCCC1,geom_drugs,True,batch3,-5.823111057281494,0.2514411211013794,3.410637617111206,4.145782947540283,1.691534161567688,0.8605304956436157,0.8687461018562317,0.7198113203048706,0.5555555820465088,1.0,1.925286769866944,0.0,0.0,4.432612419128418,0.5415555834770203,0.0,1.0,0.0,0.0,3.0,12.0,2.0,2.0,0.0,0.2982615530490875,-5.823111057281494
RYUUGHLKIIULMT-UHFFFAOYSA-N,RYUUGHLKIIULMT,O=C(Nc1ccccc1C(F)(F)F)c1ccccn1,geom_drugs,True,batch3,-4.693641185760498,0.2932242453098297,4.134223461151123,3.651921987533569,2.391979694366455,0.7661935687065125,0.7771313190460205,0.5722878575325012,0.4736842215061188,1.0,1.92763090133667,0.0,0.001514884410426,6.086227416992188,0.4216915667057037,0.0121571375057101,0.4662417471408844,0.0,0.0,5.0,11.0,3.0,1.0,0.0,0.2031781822443008,-4.693641185760498
RYWAPHHYLSVHRN-UHFFFAOYSA-N,RYWAPHHYLSVHRN,O=C(NCc1ccccc1)c1cccc(Br)n1,geom_drugs,True,batch3,-5.284835815429688,0.3432582914829254,1.1525483131408691,2.6736857891082764,2.8314433097839355,0.7852903008460999,1.0,1.0,0.9411764740943908,0.0,2.368843078613281,0.0,0.0,3.2881503105163574,0.0,0.0,0.5682892203330994,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.3685078024864197,-5.284835815429688
RYZBTURGBZKRKT-UHFFFAOYSA-N,RYZBTURGBZKRKT,Cc1nn(C)c(NC(=O)c2ccccc2Cl)c1Cl,geom_drugs,True,batch3,-5.480502605438232,0.3029897511005401,2.904334306716919,1.932318925857544,2.114664077758789,0.8280143141746521,1.0,0.9070757627487184,0.7222222089767456,1.0,1.9728349447250368,0.0,0.0,1.7271771430969238,0.6572086215019226,0.0,0.6259368062019348,1.0,0.9969332814216614,8.0,16.0,3.0,1.0,0.0,0.1367084234952926,-5.480502605438232
RYZRCDYCHWUZLX-UHFFFAOYSA-N,RYZRCDYCHWUZLX,Cc1cc(C)cc(NC(=O)c2cccnc2)c1,geom_drugs,True,batch3,-5.180682182312012,0.3526273667812347,1.0094990730285645,2.6166555881500244,2.9355990886688232,0.7732759714126587,1.0,1.0,0.8823529481887817,0.0,2.3047382831573486,0.0,0.0,2.39142107963562,0.0,0.0,0.7383261919021606,0.0,0.0,2.0,19.0,3.0,0.0,0.0,0.186005562543869,-5.180682182312012
SACRLESGJIHCMH-UHFFFAOYSA-N,SACRLESGJIHCMH,COc1ccccc1Nc1nc(C)cc(C)n1,geom_drugs,True,batch3,-4.978791236877441,0.3397598564624786,2.257973909378052,3.41370701789856,2.1245594024658203,0.776917576789856,1.0,0.8714034557342529,0.7058823704719543,1.0,2.069626569747925,0.0,0.0,2.777207374572754,0.0,0.0,0.7498538494110107,0.0,0.0,8.0,17.0,3.0,2.0,0.0,0.1463980227708816,-4.978791236877441
SAEIYLNGMCDNQL-UHFFFAOYSA-N,SAEIYLNGMCDNQL,CCCN1CNC(=S)N(c2cccc(C)c2)C1,geom_drugs,True,batch3,-5.163478374481201,0.2869674861431122,3.645460844039917,4.395205020904541,1.5504319667816162,0.8553404808044434,1.0,0.8754721879959106,0.6470588445663452,1.0,1.95771586894989,0.0,0.0,4.771913051605225,0.2178691774606704,0.0,1.0,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.1364796608686447,-5.163478374481201
SAKAFVKKYGXYEN-UHFFFAOYSA-N,SAKAFVKKYGXYEN,Cc1cccc(C(=O)Nc2ccc(O)cc2)c1,geom_drugs,True,batch3,-5.2690534591674805,0.3642241358757019,0.2599242329597473,1.8224815130233765,3.347973108291626,0.7587670087814331,1.0,1.0,0.9411764740943908,0.0,2.373924016952514,0.0,0.0,5.367298603057861,0.7176283597946167,0.0,0.5355910062789917,0.0,0.0,3.0,21.0,2.0,2.0,0.0,0.1464656144380569,-5.2690534591674805
SAQGGUMGWGCEHW-UHFFFAOYSA-N,SAQGGUMGWGCEHW,O=C1c2ccccc2COc2ccc(O)cc21,geom_drugs,True,batch3,-8.138358116149902,0.3944929838180542,0.0369980819523334,1.738836646080017,3.4053847789764404,0.7077849507331848,1.0,1.0,1.0,1.0,1.603811740875244,0.0,0.0,6.117241859436035,0.0,0.0,0.6971417665481567,0.0,0.0,2.0,22.0,3.0,1.0,0.0,0.1737295538187027,-8.138358116149902
SBKNNFLJGWHKMG-UHFFFAOYSA-N,SBKNNFLJGWHKMG,c1ccc(NC2=Nc3ccccc3CS2)cc1,geom_drugs,True,batch3,-6.593544960021973,0.3469542562961578,1.3058114051818848,2.931806802749634,2.722848415374756,0.7678279280662537,1.0,0.9192217588424684,0.7647058963775635,1.0,1.989768147468567,0.0,0.0,4.381741523742676,0.0,0.0,0.7648440599441528,0.0,0.0,4.0,17.0,2.0,0.0,0.0,0.2059018164873123,-6.593544960021973
SBLFGWABFBUIIW-UHFFFAOYSA-N,SBLFGWABFBUIIW,O=c1nccc(SCc2ccc(Cl)cc2Cl)[nH]1,geom_drugs,True,batch3,-6.143993377685547,0.3394531011581421,1.0982706546783447,2.5537002086639404,3.227180242538452,0.7911684513092041,1.0,1.0,0.8235294222831726,0.0,2.1131298542022705,0.0,0.0014886010903865,6.517544746398926,0.0331699475646019,0.0466423854231834,0.503763735294342,0.0,0.0,4.0,18.0,1.0,0.0,0.0,0.1450627744197845,-6.143993377685547
SCIAMDMLNUMNAD-UHFFFAOYSA-N,SCIAMDMLNUMNAD,Oc1[nH]c2ccccc2c1C1=NCCCCC1,geom_drugs,True,batch3,-6.6978631019592285,0.324637234210968,3.3471646308898926,2.410949945449829,2.194782018661499,0.7716415524482727,0.962864339351654,0.7676295638084412,0.6470588445663452,2.0,1.984194159507752,0.0,0.0,4.862284660339356,0.3092988431453705,0.0,0.3251599371433258,1.0,0.9946483373641968,8.0,13.0,2.0,3.0,0.0,0.1950486004352569,-6.6978631019592285
SCODHAATHCJGBG-UHFFFAOYSA-N,SCODHAATHCJGBG,CNC(=O)c1c(Cl)cnn1-c1ccc(F)cc1,geom_drugs,True,batch3,-5.068017482757568,0.3334672749042511,3.733870506286621,4.653770446777344,1.876630544662476,0.73296058177948,0.7937682271003723,0.6707769632339478,0.5882353186607361,0.0,2.25003981590271,0.0,0.0,6.15616512298584,0.1969801634550094,0.0,0.7914181351661682,0.0,0.0,1.0,11.0,2.0,0.0,0.0,0.1366822570562362,-5.068017482757568
SCPRJXKNFHBUKU-UHFFFAOYSA-N,SCPRJXKNFHBUKU,CN1CN(C)c2ccc([N+](=O)[O-])c3cccc1c23,geom_drugs,True,batch3,-3.872466802597046,0.2580462396144867,5.205592155456543,5.370327472686768,0.9170677065849304,0.7727311849594116,0.6199522018432617,0.4466391503810882,0.4444444477558136,0.0,2.220207929611206,0.0,0.0,3.6506989002227774,0.4373921751976013,0.0,0.7695001363754272,0.0,0.0,1.0,8.0,3.0,0.0,0.0,0.1462642550468444,-3.872466802597046
SCQVYKLRVXSLTR-UHFFFAOYSA-N,SCQVYKLRVXSLTR,CC(=NC1CC1)C1=C(O)c2ccccc2C1=O,geom_drugs,True,batch3,-5.457000732421875,0.3679272532463074,0.2876270711421966,1.902183175086975,3.2275545597076416,0.7541792392730713,1.0,1.0,1.0,0.0,2.3230743408203125,0.0,0.0,1.997393012046814,0.2118618637323379,0.0,0.8485877513885498,0.0,0.0,2.0,21.0,3.0,2.0,0.0,0.1808900237083435,-5.457000732421875
SCWDIXHHIUWDED-UHFFFAOYSA-N,SCWDIXHHIUWDED,Cc1ccc2c(c1)NC(=O)CC(c1ccccc1)=N2,geom_drugs,True,batch3,-5.5688347816467285,0.2816094160079956,3.8686811923980713,4.837411403656006,2.116976499557495,0.832344114780426,0.8810122013092041,0.8195165395736694,0.5263158082962036,0.0,2.128108501434326,0.0,0.0024351479951292,6.916528701782227,0.0,0.153899684548378,0.3267576098442077,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.1276631653308868,-5.5688347816467285
SDNZUJVGLDNXCM-UHFFFAOYSA-N,SDNZUJVGLDNXCM,Cc1nc(N)nc(OCC(F)(F)C(F)F)c1Br,geom_drugs,True,batch3,-5.45208215713501,0.3207504749298095,3.20551872253418,2.3601222038269043,1.8066201210021973,0.7292903065681458,0.7667269110679626,0.649322509765625,0.6470588445663452,1.0,1.7000629901885986,0.0,0.0024985049385577,1.0834606885910034,0.8694342970848083,0.0076570529490709,1.0,0.0,0.0,3.0,12.0,2.0,1.0,0.0085833333432674,0.1695331037044525,-5.45208215713501
SDZHBLLDERIZLY-UHFFFAOYSA-N,SDZHBLLDERIZLY,O=[N+]([O-])c1ccc(-c2csc3[n+]2CCS3)cc1,geom_drugs,True,batch3,-6.002018451690674,0.3676723837852478,1.9853664636611936,3.3018198013305664,2.403796672821045,0.7544946074485779,1.0,0.8195165395736694,0.7647058963775635,0.0,2.3435580730438232,0.0,0.0,5.65936803817749,0.2987724542617798,0.0,0.5863144397735596,0.0,0.0,3.0,15.0,4.0,0.0,0.0,0.1259354650974273,-6.002018451690674
SEUMPHLDWPKWRO-UHFFFAOYSA-O,SEUMPHLDWPKWRO,CC(=O)N1c2ccccc2CCc2ccc([NH3+])cc21,geom_drugs,True,batch3,-4.541392803192139,0.2403052896261215,4.716300487518311,5.8199310302734375,2.3689181804656982,0.8611039519309998,0.7853756546974182,0.6719930768013,0.4210526347160339,0.0,2.2829430103302,0.0,0.0,6.3856635093688965,0.2368728965520858,0.0,0.7825343012809753,0.0,0.0,1.0,13.0,1.0,1.0,0.0,0.1696230471134185,-4.541392803192139
SEZGUXBRYGQGQC-UHFFFAOYSA-N,SEZGUXBRYGQGQC,CC(=O)NCc1nc2ccccc2n1C(C)C,geom_drugs,True,batch3,-6.38846492767334,0.3204289078712463,2.665074586868286,3.458442211151123,1.7295979261398315,0.8024659752845764,1.0,1.0,0.8235294222831726,1.0,1.844091534614563,0.0,0.0,5.986189365386963,0.3945889472961426,0.0,0.6792755722999573,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.1230087876319885,-6.38846492767334
SEZQLZXMGRHNEO-UHFFFAOYSA-N,SEZQLZXMGRHNEO,O=S(=O)(c1ccccc1)N1CN2CCN(C2)C1,geom_drugs,True,batch3,-7.058428764343262,0.4059509038925171,0.2876062989234924,1.5310518741607666,3.178810358047486,0.779727578163147,1.0,1.0,1.0,1.0,2.0063650608062744,0.0,0.1519738584756851,2.6930036544799805,0.8821731209754944,0.1620605140924453,0.4631868898868561,1.0,0.9205797910690308,12.0,26.0,5.0,1.0,0.0,0.1927279382944107,-7.058428764343262
SFFXAQKCXWVXLW-UHFFFAOYSA-N,SFFXAQKCXWVXLW,OC1=C(O)c2nc3cc(C(F)(F)F)ccc3nc21,geom_drugs,True,batch3,-7.091411113739014,0.4117656648159027,0.6799921989440918,1.96841299533844,3.286438465118408,0.6690179109573364,1.0,0.9398804306983948,0.8888888955116272,2.0,1.695783257484436,0.0,0.0041214046068489,5.110206127166748,0.2265198081731796,0.0102616716176271,0.7323142886161804,1.0,0.9354180097579956,6.0,15.0,4.0,2.0,0.1040000021457672,0.1366698592901229,-7.091411113739014
SFHSJIIGEYATGF-UHFFFAOYSA-N,SFHSJIIGEYATGF,CC(=Nc1ccccc1C)C1=C(O)CSC1=O,geom_drugs,True,batch3,-4.448792457580566,0.3318745493888855,2.223854303359986,3.435029983520508,2.803466796875,0.7870967984199524,1.0,0.9192217588424684,0.8235294222831726,1.0,2.075622320175171,0.0,0.0,1.754625916481018,0.3721294999122619,0.0,0.8481674790382385,0.0,0.0,3.0,16.0,3.0,2.0,0.0,0.1334144324064254,-4.448792457580566
SGGZOAMFHBBQNJ-UHFFFAOYSA-N,SGGZOAMFHBBQNJ,ON=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch3,-6.881423473358154,0.3248510360717773,0.6918476223945618,1.3724355697631836,3.136392593383789,0.8165448307991028,1.0,1.0,0.8421052694320679,0.0,2.3501291275024414,0.0,0.0095643205568194,0.5666151642799377,0.9581377506256104,0.0541478656232357,1.0,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.1954482942819595,-6.881423473358154
SGIKZJPBBQPXKU-UHFFFAOYSA-N,SGIKZJPBBQPXKU,Nc1c2c(nc3sc4c(c13)CCCC4)CCCCCC2,geom_drugs,True,batch3,-6.429201602935791,0.2640328109264374,4.015528202056885,4.160754203796387,1.2083311080932615,0.9696057438850404,1.0,1.0,0.6499999761581421,2.0,1.6701698303222656,0.0,0.0542777925729751,4.534933090209961,0.0339921303093433,0.1694866269826889,0.4134390354156494,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1855372041463852,-6.429201602935791
SGZDFERKUQVERA-UHFFFAOYSA-N,SGZDFERKUQVERA,O=C(c1c[nH]c2ccccc12)N1CCOCC1,geom_drugs,True,batch3,-6.504703998565674,0.3595960736274719,0.8810591697692871,1.320452094078064,2.9923434257507324,0.7521147131919861,1.0,1.0,1.0,1.0,1.7208917140960691,0.0,0.0,1.206241011619568,0.7653924822807312,0.0,1.0,0.0,0.0,4.0,23.0,4.0,3.0,0.0,0.1403492838144302,-6.504703998565674
SHCXGJHICMETQC-UHFFFAOYSA-N,SHCXGJHICMETQC,O=C(Cc1ccccc1)NCc1ccncc1,geom_drugs,True,batch3,-5.708539009094238,0.3494001626968384,1.653011441230774,3.0777359008789062,2.671833276748657,0.7773763537406921,1.0,1.0,0.7647058963775635,0.0,2.110989809036255,0.0,0.0,3.223694086074829,0.4653072357177734,0.0,0.5178324580192566,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1382214277982711,-5.708539009094238
SHEJJHHIVQJUAG-UHFFFAOYSA-N,SHEJJHHIVQJUAG,CC(=O)N1CCN=C1SCc1ccc(Cl)cc1,geom_drugs,True,batch3,-5.310317993164063,0.3468941152095794,1.556877851486206,1.6800552606582642,2.8585422039031982,0.8225663304328918,1.0,0.9070757627487184,0.8235294222831726,1.0,1.996182084083557,0.0,0.0897172689437866,3.3153836727142334,0.6360971927642822,0.0900163799524307,0.638738214969635,0.0,0.0,2.0,15.0,3.0,0.0,0.0,0.1818070262670517,-5.310317993164063
SHTMRQNUGGJOJF-SNAWJCMRSA-N,SHTMRQNUGGJOJF,O=C(/C=C/c1cccc(F)c1)Nc1nccs1,geom_drugs,True,batch3,-6.319670677185059,0.3175520896911621,3.840598583221436,4.5701422691345215,2.920331716537476,0.7411612868309021,0.7964256405830383,0.7964256405830383,0.529411792755127,1.0,2.012335538864136,0.0,0.0,5.635497570037842,0.2490067332983017,0.0,0.5970731377601624,0.0,0.0,3.0,15.0,0.0,0.0,0.0,0.2207206189632415,-6.319670677185059
SHZSADZRVMGPOK-UHFFFAOYSA-N,SHZSADZRVMGPOK,O=C(Nc1ccc(F)c(Cl)c1)c1cccnc1,geom_drugs,True,batch3,-5.020120143890381,0.3576969504356384,3.2603983879089355,4.341493606567383,2.8918557167053223,0.7282580733299255,0.8757405281066895,0.7323927283287048,0.6470588445663452,0.0,2.149450302124023,0.0,0.0,5.259219646453857,0.1718634516000747,0.0,0.6735885143280029,0.0,0.0,4.0,12.0,2.0,0.0,0.0,0.1402306407690048,-5.020120143890381
SIGJNZNVFFSVRA-UHFFFAOYSA-N,SIGJNZNVFFSVRA,Cc1c2c(nc3ccccc13)SC(C(Cl)Cl)C2,geom_drugs,True,batch3,-5.6064300537109375,0.328432947397232,3.3023998737335205,2.4890151023864746,2.130400419235229,0.8206451535224915,0.9702228903770448,0.7952245473861694,0.6470588445663452,1.0,1.7340638637542725,0.0,0.0624115914106369,4.321052551269531,0.2759864330291748,0.1709016114473343,0.48249351978302,0.0,0.0,1.0,12.0,1.0,0.0,0.0,0.1531485319137573,-5.6064300537109375
SIRASIFDDHQDAO-UHFFFAOYSA-N,SIRASIFDDHQDAO,CC(=O)C1=C(C)NC(=O)CC1c1ccc(F)cc1,geom_drugs,True,batch3,-5.236415863037109,0.3157801032066345,4.0133795738220215,3.1176133155822754,2.117886066436768,0.8023225665092468,0.9409895539283752,0.8235852122306824,0.5555555820465088,0.0,2.2966830730438232,0.0,0.0,4.12074089050293,0.5567778944969177,0.0,0.2340607196092605,0.0,0.0,10.0,17.0,2.0,1.0,0.0,0.1710016727447509,-5.236415863037109
SIWMMFHMHBTSQJ-UHFFFAOYSA-O,SIWMMFHMHBTSQJ,Cc1[nH]c2c(C(F)(F)F)cccc2c1CC[NH3+],geom_drugs,True,batch3,-7.220187664031982,0.3606292605400085,2.403721332550049,3.666861772537232,2.1538431644439697,0.7512258291244507,0.981137752532959,0.8936986327171326,0.7647058963775635,1.0,1.9349033832550049,0.0,0.0111777326092123,5.739071846008301,0.0,0.112032875418663,0.3305505812168121,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.1718497574329376,-7.220187664031982
SIXHSLJCOHWHSM-UHFFFAOYSA-O,SIXHSLJCOHWHSM,Cc1ccc(CN2C3=NCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch3,-6.236715316772461,0.2776911854743957,3.79740571975708,3.6968092918396,0.950470805168152,0.9039426445961,1.0,0.9970521926879884,0.550000011920929,1.0,2.0003981590271,0.0,0.0267091747373342,4.776394367218018,0.542129397392273,0.0497127808630466,1.0,1.0,0.434786707162857,7.0,20.0,1.0,0.0,0.0,0.1536656469106674,-6.236715316772461
SJEHQYIHAFTLMS-UHFFFAOYSA-N,SJEHQYIHAFTLMS,O=C1Nc2ccccc2C1Cc1ccccc1,geom_drugs,True,batch3,-6.90697193145752,0.3594106137752533,1.8663671016693115,1.3736053705215454,2.555372953414917,0.7523440718650818,1.0,1.0,0.8823529481887817,1.0,2.0024003982543945,0.0,0.0,2.104052782058716,0.519445538520813,0.0,0.9676964282989502,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.2023835331201553,-6.90697193145752
SJFFCHWYKKXQSL-UHFFFAOYSA-N,SJFFCHWYKKXQSL,Cc1c(CBr)[n+](=O)c2c(n1[O-])C(Br)CCC2Br,geom_drugs,True,batch3,-3.199236392974853,0.2372800707817077,5.835827827453613,5.654711723327637,0.4183201491832733,0.8757849335670471,0.5421686768531799,0.3988208770751953,0.3529411852359772,1.0,2.091252326965332,0.0,0.1663111299276352,3.2511096000671387,0.6041459441184998,0.1664197742938995,1.0,0.0,0.0,1.0,8.0,2.0,1.0,0.0,0.1432536095380783,-3.199236392974853
SJZXYYGWOBQVKI-UHFFFAOYSA-N,SJZXYYGWOBQVKI,CC(=O)CC(=O)Nc1ccc2ccccc2c1,geom_drugs,True,batch3,-5.839045524597168,0.3688542544841766,2.047558307647705,3.410327672958374,2.549206018447876,0.7530322670936584,1.0,0.94516521692276,0.7647058963775635,0.0,2.405241012573242,0.0,0.0,2.21972918510437,0.0,0.0,0.8095831274986267,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.1336608529090881,-5.839045524597168
SKFULNCSIUMGNL-UHFFFAOYSA-N,SKFULNCSIUMGNL,Cc1ccc(C)c(NC(=S)N2CCCCCC2)c1,geom_drugs,True,batch3,-5.6347856521606445,0.2677226960659027,3.1135683059692383,3.427011251449585,1.2849586009979248,0.9302365779876708,1.0,0.927359104156494,0.6111111044883728,0.0,2.151923179626465,0.0,0.0,3.321234941482544,0.454805850982666,0.0,1.0,0.0,0.0,8.0,21.0,2.0,2.0,0.0,0.2321150749921798,-5.6347856521606445
SKOLRLSBMUGVOY-GBJTYRQASA-N,SKOLRLSBMUGVOY,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,geom_drugs,True,batch3,-6.696961879730225,0.3335627019405365,3.510764837265014,3.513084650039673,1.1949881315231323,0.8531039357185364,1.0,1.0,0.7647058963775635,1.0,1.8076640367507928,0.0,0.1008737459778785,4.239386558532715,0.4914155304431915,0.1321517378091812,1.0,0.0,0.0,8.0,26.0,1.0,2.0,0.0,0.1490407884120941,-6.696961879730225
SLRCCWJSBJZJBV-TUVASFSCSA-O,SLRCCWJSBJZJBV,C1CC[NH+]2C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]2C1,geom_drugs,True,batch3,-7.640097141265869,0.3016646802425384,0.1434447318315506,1.6941403150558472,3.393607378005981,0.8787096738815308,1.0,1.0,1.0,0.0,2.181511878967285,0.0,0.0357174687087535,2.4038901329040527,0.0,0.0836996510624885,0.6150926351547241,0.0,0.0,10.0,39.0,2.0,2.0,0.0,0.2822089195251465,-7.640097141265869
SLRCCWJSBJZJBV-UHFFFAOYSA-O,SLRCCWJSBJZJBV,C1CCN2CC3CC(C[NH+]4CCCCC34)C2C1,geom_drugs,True,batch3,-5.778048992156982,0.3197243213653564,3.932692050933838,3.889744997024536,0.9807166457176208,0.87913978099823,1.0,0.953302562236786,0.5882353186607361,0.0,2.2704689502716064,0.0,0.0762706398963928,3.142178058624268,0.6490561366081238,0.0763344168663024,1.0,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.2420796751976013,-5.778048992156982
SLRCCWJSBJZJBV-ZQDZILKHSA-N,SLRCCWJSBJZJBV,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,geom_drugs,True,batch3,-7.695786952972412,0.3020374178886413,0.2277704924345016,1.9570597410202024,3.222752571105957,0.8735770583152771,1.0,1.0,1.0,0.0,2.205483675003052,0.0,0.0314032435417175,1.2161962985992432,0.7191075086593628,0.0839969515800476,1.0,0.0,0.0,12.0,40.0,2.0,2.0,0.0,0.3436358869075775,-7.695786952972412
SLZUHONXPXRHFG-UHFFFAOYSA-N,SLZUHONXPXRHFG,CCC(=O)NC(=S)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch3,-5.835427761077881,0.3326692581176758,2.652976751327514,3.128924608230591,1.4987740516662598,0.7914265394210815,1.0,0.845880389213562,0.7222222089767456,1.0,1.735797882080078,0.0,0.009067989885807,3.3210837841033936,0.4215918779373169,0.0091012883931398,0.4854217171669006,0.0,0.0,8.0,14.0,1.0,2.0,0.0,0.3025116622447967,-5.835427761077881
SMJDEMQXUJTDDK-UHFFFAOYSA-N,SMJDEMQXUJTDDK,Fc1ccc(NCc2ccccc2F)cc1Cl,geom_drugs,True,batch3,-6.4208807945251465,0.3590860664844513,2.522880792617798,2.138087749481201,2.712108373641968,0.752745509147644,1.0,1.0,0.7647058963775635,1.0,1.8560856580734253,0.0,0.0,3.791219711303711,0.2233956009149551,0.0,0.1894682794809341,1.0,0.3507585227489471,12.0,18.0,1.0,1.0,0.0,0.1580216139554977,-6.4208807945251465
SMNHRBNIYSORCH-UVTDQMKNSA-N,SMNHRBNIYSORCH,Cc1ccc2c(c1)/C(=C/c1ccccc1)C(=O)N2,geom_drugs,True,batch3,-6.634510040283203,0.3288264870643616,3.249592065811157,4.075059413909912,2.0373098850250244,0.7911111116409302,1.0,0.9192217588424684,0.6666666865348816,1.0,1.7171019315719604,0.0,0.0,4.7028021812438965,0.2157249599695205,0.0,0.7726477384567261,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1377105563879013,-6.634510040283203
SMUCGWAIODOUCG-UHFFFAOYSA-N,SMUCGWAIODOUCG,O=c1cc(C(F)(F)F)nc(-c2ccccc2)[nH]1,geom_drugs,True,batch3,-4.637604236602783,0.4038689136505127,3.44865345954895,3.961041450500488,1.4415899515151978,0.6722007393836975,0.942507803440094,0.7935730814933777,0.6470588445663452,1.0,1.9301059246063232,0.0,0.0002644165360834,6.6358513832092285,0.1791375130414962,0.0101166861131787,0.6063565015792847,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.122095376253128,-4.637604236602783
SMZMLCNTHXBCBB-UHFFFAOYSA-N,SMZMLCNTHXBCBB,Cc1ccc(C2NC(=O)c3ccccc3N2)s1,geom_drugs,True,batch3,-6.320511817932129,0.301242858171463,4.025245666503906,4.662024974822998,1.357375144958496,0.7608315348625183,0.8347253203392029,0.598231315612793,0.529411792755127,2.0,1.9355818033218384,0.0,0.0,5.099135398864746,0.5080199837684631,0.0,0.3970073759555816,0.0,0.0,4.0,11.0,2.0,1.0,0.0,0.1719618439674377,-6.320511817932129
SNEMDTCMHCATEI-UHFFFAOYSA-O,SNEMDTCMHCATEI,Cc1cc[n+](CC(=O)Nc2ccccc2)cc1,geom_drugs,True,batch3,-6.072790622711182,0.3436990678310394,0.9674504995346068,1.472737431526184,3.116210699081421,0.7847168445587158,1.0,1.0,0.8235294222831726,0.0,2.3300976753234863,0.0,0.0,1.264179825782776,0.713342547416687,0.0,1.0,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.1480819284915924,-6.072790622711182
SNIMDZAKEDALAU-UHFFFAOYSA-N,SNIMDZAKEDALAU,Fc1ccc(NC(=S)Nc2cccnc2)cc1Cl,geom_drugs,True,batch3,-4.523987770080566,0.286345899105072,3.8201513290405273,3.7583913803100586,0.7872715592384338,0.8047598600387573,0.870277464389801,0.5463443398475647,0.5555555820465088,1.0,2.085282802581787,0.0,0.0,3.736727476119995,0.4043719172477722,0.0,1.0,0.0,0.0,2.0,10.0,3.0,2.0,0.0,0.2479666918516159,-4.523987770080566
SNKVXXRYPBRGPX-UHFFFAOYSA-N,SNKVXXRYPBRGPX,Cc1ccsc1C(=O)N1CC(=O)Nc2ccccc21,geom_drugs,True,batch3,-4.986272811889648,0.3108510673046112,3.4252991676330566,4.1522979736328125,1.8209093809127808,0.8313978314399719,1.0,0.8195165395736694,0.6315789222717285,0.0,2.316412210464477,0.0,0.0,3.60773515701294,0.0,0.0,0.6522102355957031,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1950570195913314,-4.986272811889648
SNNBVGRDRGGJFH-UHFFFAOYSA-N,SNNBVGRDRGGJFH,CNCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,geom_drugs,True,batch3,-7.479077339172363,0.3624033033847809,2.8299050331115723,4.012692928314209,1.9539295434951784,0.7462078928947449,0.9949352741241456,0.9074961543083192,0.7647058963775635,2.0,1.871320366859436,0.0,0.0206606872379779,4.937166213989258,0.2032162994146347,0.0878663212060928,0.8476596474647522,0.0,0.0,2.0,15.0,1.0,2.0,0.0,0.1210863068699836,-7.479077339172363
SNYDNMJCUTVTPY-UHFFFAOYSA-N,SNYDNMJCUTVTPY,CN=C(Nc1cccnc1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-5.56105375289917,0.2849248349666595,3.829501152038574,4.9060587882995605,2.6599245071411133,0.847770631313324,0.956185221672058,0.7198113203048706,0.550000011920929,1.0,2.004549026489258,0.0,0.0105843674391508,5.592377185821533,0.0950953885912895,0.0885345041751861,0.3160676956176758,0.0,0.0,4.0,13.0,3.0,0.0,0.0,0.1679870784282684,-5.56105375289917
SNZUAMJDPKNTCJ-UHFFFAOYSA-N,SNZUAMJDPKNTCJ,Cc1ccc2c(c1)C1C3CCC(C3)C1S(=O)N2,geom_drugs,True,batch3,-6.175962448120117,0.3197867572307586,3.5067596435546875,4.308541297912598,1.906010746955872,0.8033548593521118,1.0,0.8714034557342529,0.6470588445663452,1.0,1.7061775922775269,0.0,0.0,5.671176433563232,0.0159739535301923,0.0,0.4795999825000763,0.0,0.0,5.0,16.0,1.0,1.0,0.0,0.172077402472496,-6.175962448120117
SOBHBGAYEDVFJW-UHFFFAOYSA-N,SOBHBGAYEDVFJW,O=S(=O)(c1cccc2cccc(Cl)c12)N1CCCC1,geom_drugs,True,batch3,-4.268775939941406,0.2741099596023559,2.605999708175659,3.945427894592285,2.329678773880005,0.8821218609809875,1.0,0.9849061965942384,0.7368420958518982,1.0,2.2938687801361084,0.0,0.0,3.042771100997925,0.0,0.0,0.7749150395393372,0.0,0.0,6.0,19.0,3.0,0.0,0.0,0.8665128350257874,-4.268775939941406
SOHUAWQEVZMBOG-UHFFFAOYSA-N,SOHUAWQEVZMBOG,CC1(C)Cc2ccccc2C(Nn2cnnc2)=N1,geom_drugs,True,batch3,-4.766488552093506,0.2992764413356781,4.525823593139648,4.87181282043457,1.4666374921798706,0.804415762424469,0.8810122013092041,0.8195165395736694,0.5555555820465088,0.0,2.3147993087768555,0.0,0.0,6.232389450073242,0.3276208639144897,0.0,0.3439666032791137,0.0,0.0,2.0,15.0,1.0,0.0,0.0,0.1550630778074264,-4.766488552093506
SOLYWHCJVJWXIT-UHFFFAOYSA-O,SOLYWHCJVJWXIT,CCCCN1C2=NCCC[NH+]2c2cc(C)c(C)cc21,geom_drugs,True,batch3,-5.335856914520264,0.2714458405971527,3.857489824295044,4.632786273956299,1.693813443183899,0.942939043045044,1.0,0.9711086750030518,0.6315789222717285,0.0,2.146639108657837,0.0,0.0150893535465002,5.358048915863037,0.3004658818244934,0.0483411587774753,0.8060470819473267,0.0,0.0,6.0,18.0,2.0,0.0,0.0,0.1497854143381118,-5.335856914520264
SOPAHYKHHSLSLX-UHFFFAOYSA-N,SOPAHYKHHSLSLX,Cc1ccccc1NC1=CC(=O)CC(C)(C)C1,geom_drugs,True,batch3,-6.163639545440674,0.2990896701812744,2.899569272994995,3.972311019897461,2.145021677017212,0.8342365622520447,1.0,0.9711086750030518,0.6470588445663452,1.0,1.82058584690094,0.0,0.0,6.555473804473877,0.0,0.0,0.4497740566730499,0.0,0.0,6.0,19.0,1.0,1.0,0.0,0.1342420130968094,-6.163639545440674
SOTUJVFSOJALPO-UHFFFAOYSA-O,SOTUJVFSOJALPO,O=C1CN=C([NH2+]c2ccccc2F)N1c1ccccc1,geom_drugs,True,batch3,-5.28732967376709,0.3064200282096863,3.321953773498535,4.3669514656066895,2.711090087890625,0.8471397757530212,1.0,0.7704821825027466,0.6000000238418579,0.0,2.3994643688201904,0.0,0.0109968651086092,4.944303512573242,0.2409887760877609,0.0470591820776462,0.5002492666244507,0.0,0.0,2.0,14.0,3.0,0.0,0.0,0.1482282429933548,-5.28732967376709
SOUKKKCMEOLENT-UHFFFAOYSA-N,SOUKKKCMEOLENT,S=C(NCc1ccccn1)Nc1ccccc1,geom_drugs,True,batch3,-5.742284297943115,0.3416118025779724,2.4412708282470703,3.0682895183563232,1.8016014099121087,0.787440836429596,1.0,0.8454599976539612,0.7647058963775635,0.0,2.170590400695801,0.0,0.0,3.2737088203430176,0.4815171360969543,0.0,1.0,0.0,0.0,7.0,16.0,3.0,2.0,0.0,0.1810501962900161,-5.742284297943115
SPCLRIAZWZKWNU-UHFFFAOYSA-N,SPCLRIAZWZKWNU,Cc1ccc(C)c(C2(O)CC(C)N(C)CC2C)c1,geom_drugs,True,batch3,-5.858888626098633,0.2997510135173797,2.6075260639190674,1.9156763553619385,2.0503666400909424,0.9360573291778564,1.0,1.0,0.7222222089767456,1.0,2.027161359786988,0.0,0.0966483727097511,2.589029550552368,0.0,0.1061019748449325,0.566706120967865,1.0,0.9995166659355164,11.0,27.0,2.0,2.0,0.0,0.2175823301076889,-5.858888626098633
SPXSPOSYQMJSMI-UHFFFAOYSA-N,SPXSPOSYQMJSMI,COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2,geom_drugs,True,batch3,-4.600091934204102,0.2202260941267013,4.61819314956665,5.042720794677734,1.3609085083007812,0.8728315234184265,0.7279017567634583,0.6719930768013,0.4444444477558136,0.0,2.1037278175354004,0.0,0.0,5.764110565185547,0.0,0.0,0.7015674710273743,0.0,0.0,4.0,13.0,1.0,2.0,0.0,0.1598363369703292,-4.600091934204102
SPYXHVFCXBPTET-UHFFFAOYSA-N,SPYXHVFCXBPTET,C=CCNC(=O)c1c(C(F)(F)F)nn(C)c1Cl,geom_drugs,True,batch3,-3.6776087284088135,0.3038382828235626,4.0771002769470215,4.241659641265869,1.096621036529541,0.7331612706184387,0.7130983471870422,0.5341983437538147,0.529411792755127,1.0,2.005470037460327,0.0,0.0015526029746979,5.585829734802246,0.2403694689273834,0.0128857977688312,0.689811110496521,0.0,0.0,2.0,9.0,3.0,1.0,0.0,0.2630043625831604,-3.6776087284088135
SQIYZBNATIFUHF-UHFFFAOYSA-N,SQIYZBNATIFUHF,CCN1c2ccccc2S(=O)(=O)c2ccccc21,geom_drugs,True,batch3,-3.8039355278015137,0.2169735133647918,5.216380596160889,4.773134708404541,0.3915443420410156,0.8025233149528503,0.5463443398475647,0.5463443398475647,0.3333333432674408,0.0,2.1608710289001465,0.0,0.0,5.200582027435303,0.4821427762508392,0.0,0.8899630308151245,0.0,0.0,0.0,10.0,0.0,1.0,0.0,0.162238135933876,-3.8039355278015137
SQXMSOITIAZIOP-UHFFFAOYSA-N,SQXMSOITIAZIOP,O=C1N=c2ccccc2=C1c1sc(=O)[nH]c1O,geom_drugs,True,batch3,-5.4492292404174805,0.434367686510086,0.8350764513015747,1.359064698219299,2.935005187988281,0.6778494715690613,1.0,0.8373226523399353,1.0,0.0,2.15820574760437,0.0,0.0212629754096269,4.319442272186279,0.0,0.0581718981266021,0.3763854503631592,0.0,0.0,1.0,12.0,5.0,2.0,0.3753333389759063,0.3632806837558746,-5.4492292404174805
SQZJQOZPSMPXOM-UHFFFAOYSA-N,SQZJQOZPSMPXOM,FC(F)(F)c1cnc(Sc2ncn[nH]2)c(Cl)c1,geom_drugs,True,batch3,-6.27745246887207,0.4069339632987976,1.137192964553833,2.6840498447418213,2.792246103286743,0.6953978538513184,1.0,0.8061544299125671,0.8823529481887817,1.0,1.808515191078186,0.0,0.0078978147357702,4.407445907592773,0.4849544763565063,0.0113710146397352,0.8155661821365356,1.0,0.3753979802131653,4.0,13.0,4.0,0.0,0.0,0.1090785562992096,-6.27745246887207
SRKGQOMPUYHFAP-UHFFFAOYSA-N,SRKGQOMPUYHFAP,C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCC3,geom_drugs,True,batch3,-5.712165355682373,0.3139593601226806,4.229240894317627,5.080963134765625,1.8913817405700684,0.7904229164123535,0.9384523034095764,0.6460495591163635,0.6470588445663452,1.0,1.89788281917572,0.0,0.0,4.677073001861572,0.2716309130191803,0.0,0.6339223384857178,0.0,0.0,4.0,12.0,3.0,1.0,0.0,0.1382412761449813,-5.712165355682373
SRMOWRGHSFUUDT-UHFFFAOYSA-N,SRMOWRGHSFUUDT,CNC(=S)N1CCn2cccc2C1c1ccc(F)cc1,geom_drugs,True,batch3,-5.709952354431152,0.2447647005319595,3.7161383628845215,4.39057207107544,1.8288360834121704,0.9156702756881714,0.9316830039024352,0.8701874017715454,0.550000011920929,1.0,1.9201849699020384,0.0,0.0,5.38878059387207,0.4552809298038482,0.0,0.8207811117172241,0.0,0.0,3.0,15.0,1.0,2.0,0.0,0.1697298288345337,-5.709952354431152
SRSOPFHQIAZPOL-UHFFFAOYSA-N,SRSOPFHQIAZPOL,O=C1c2ccccc2C(=O)N1Nc1ccccc1,geom_drugs,True,batch3,-7.27409553527832,0.373282790184021,0.294526606798172,1.714081645011902,3.380570411682129,0.7475555539131165,1.0,1.0,1.0,0.0,2.198302745819092,0.0,0.0,1.4290063381195068,0.6176658868789673,0.0,0.7379671931266785,0.0,0.0,2.0,20.0,4.0,0.0,0.0,0.1856037229299545,-7.27409553527832
SRZDVYZVEYALFB-UHFFFAOYSA-N,SRZDVYZVEYALFB,O=C1CC(c2ccccc2)=Nc2ccccc2N1,geom_drugs,True,batch3,-5.526394844055176,0.3188227713108063,3.888187170028688,4.116587162017822,1.324030876159668,0.7739641666412354,0.9069556593894958,0.8195165395736694,0.5555555820465088,1.0,2.0232090950012207,0.0,0.0,5.603170871734619,0.3056955337524414,0.0,0.6081580519676208,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.1613335907459259,-5.526394844055176
SSRPOTWODWIGHO-UHFFFAOYSA-O,SSRPOTWODWIGHO,CC1C[NH+](C)C(C)(C)CC1(O)c1ccccc1,geom_drugs,True,batch3,-6.999237060546875,0.3005445897579193,2.511741399765014,1.9366337060928345,2.532350540161133,0.8856200575828552,1.0,1.0,0.7058823704719543,1.0,1.669447422027588,0.0,0.0620163194835186,4.760187149047852,0.2837787270545959,0.1139709278941154,0.2645955979824066,1.0,0.7024818658828735,13.0,25.0,1.0,2.0,0.0,0.1708003133535385,-6.999237060546875
SSVYQKVUSXFNFY-UHFFFAOYSA-O,SSVYQKVUSXFNFY,CC12CCCC[NH+]1CCCc1c2[nH]c2ccccc12,geom_drugs,True,batch3,-6.534825325012207,0.2575986981391907,3.965488195419312,4.307126045227051,1.2057054042816162,0.915956974029541,0.9807174205780028,0.8932783007621765,0.5789473652839661,1.0,2.0759027004241943,0.0,0.0014736148295924,7.012083053588867,0.1630241274833679,0.1114816442131996,0.5105757117271423,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.135154590010643,-6.534825325012207
SSXVGKVTOJMWQE-UHFFFAOYSA-N,SSXVGKVTOJMWQE,O=C(Nc1ccccc1C(F)(F)F)c1cccnc1,geom_drugs,True,batch3,-4.850460529327393,0.2861099243164062,4.170971393585205,3.708620548248291,2.1779544353485107,0.7669677138328552,0.7511878609657288,0.5463443398475647,0.4736842215061188,1.0,1.9971762895584104,0.0,0.001493364572525,6.100074291229248,0.3751774728298187,0.0122269093990325,0.3654569089412689,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.1807824969291687,-4.850460529327393
SSZBXNLMXDTDKL-UHFFFAOYSA-N,SSZBXNLMXDTDKL,O=C(Nc1ccc(Br)cc1Cl)N1CCOCC1,geom_drugs,True,batch3,-6.292458534240723,0.3316597938537597,0.5019471049308777,2.0096709728240967,3.357699394226074,0.8135053515434265,1.0,1.0,0.9411764740943908,0.0,2.3302578926086426,0.0,0.0200743805617094,2.6663501262664795,0.0,0.0431113839149475,0.708535373210907,0.0,0.0,2.0,22.0,3.0,2.0,0.0,0.1621363461017608,-6.292458534240723
STBFRYOMWBQZCF-UHFFFAOYSA-N,STBFRYOMWBQZCF,OCCNc1c2c(nc3ccccc13)CCCC2,geom_drugs,True,batch3,-4.090137481689453,0.1603559255599975,5.90997838973999,6.129461765289307,1.2488046884536743,0.8348386883735657,0.4465321600437164,0.2772408723831177,0.2222222238779068,1.0,2.039502143859864,0.0,6.554884294018848e-06,9.316350936889648,0.0968433916568756,0.1511146873235702,0.056915245950222,0.0,0.0,2.0,7.0,2.0,2.0,0.0,0.1894205510616302,-4.090137481689453
STHWVJYLUPJENK-UHFFFAOYSA-N,STHWVJYLUPJENK,CNC(=O)c1c(Br)cnn1-c1ccc(C)cc1,geom_drugs,True,batch3,-4.850465774536133,0.3375333845615387,3.558866739273072,2.590693950653076,1.8954057693481443,0.7909677624702454,0.9943947792053224,0.8454599976539612,0.6470588445663452,0.0,2.2147507667541504,0.0,0.0,4.593801021575928,0.6693447828292847,0.0,0.5790152549743652,1.0,0.7784053683280945,6.0,16.0,2.0,1.0,0.0,0.1243567690253257,-4.850465774536133
STIVOUPKKBQHFS-UHFFFAOYSA-N,STIVOUPKKBQHFS,O=C1NC(c2ccc(Cl)cc2)=COc2ccccc21,geom_drugs,True,batch3,-6.337001800537109,0.3224683105945587,1.5019373893737793,3.027409076690674,2.7071478366851807,0.813734769821167,1.0,1.0,0.7894737124443054,0.0,2.290225982666016,0.0,0.0,1.675706148147583,0.4534720182418823,0.0,1.0,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.3954544961452484,-6.337001800537109
STMXDGLZXDOVJG-UHFFFAOYSA-N,STMXDGLZXDOVJG,O=C(Cc1ccc(Cl)cc1)c1ccc(O)cc1,geom_drugs,True,batch3,-6.240659236907959,0.3425820469856262,0.6196223497390747,2.1411821842193604,3.21399450302124,0.7733333110809326,1.0,1.0,0.9411764740943908,1.0,2.0916476249694824,0.0,0.0,4.157910346984863,0.681437611579895,0.0,0.6286221742630005,1.0,0.4066671729087829,5.0,23.0,2.0,1.0,0.0,0.2321220934391021,-6.240659236907959
STNUVBKFXRNDDS-UHFFFAOYSA-N,STNUVBKFXRNDDS,O=C1CC(c2ccc(F)cc2)C2=C(CCCC2=O)N1,geom_drugs,True,batch3,-5.971823215484619,0.3065779507160187,3.657660484313965,4.612582206726074,1.870544075965881,0.8224802613258362,1.0,1.0,0.6842105388641357,1.0,1.7718571424484253,0.0,0.0,4.743323802947998,0.3873949646949768,0.0,0.7583163380622864,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1838744729757309,-5.971823215484619
SUHPZGRFOCEHTL-UHFFFAOYSA-N,SUHPZGRFOCEHTL,O=C(c1ccccc1)C1NC1c1ccccc1,geom_drugs,True,batch3,-5.624704837799072,0.3586037456989288,0.898286759853363,2.458054304122925,2.94214415550232,0.7657634615898132,1.0,1.0,1.0,0.0,2.1865055561065674,0.0,0.0,3.2972686290740967,0.0,0.0,0.6304670572280884,0.0,0.0,1.0,24.0,2.0,0.0,0.0,0.1489276587963104,-5.624704837799072
SUIZRDJCBVPASY-UHFFFAOYSA-O,SUIZRDJCBVPASY,CN1CC[NH+](CCc2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch3,-5.398005962371826,0.2875117659568786,0.386481761932373,1.991251230239868,3.2540650367736816,0.8921290040016174,1.0,1.0,0.8823529481887817,0.0,2.2418107986450195,0.0,0.0166468136012554,5.573685646057129,0.2849853038787842,0.1361778825521469,0.1706787198781967,0.0,0.0,5.0,26.0,2.0,1.0,0.0,0.1318578571081161,-5.398005962371826
SULCUNWTESHQHZ-UHFFFAOYSA-N,SULCUNWTESHQHZ,O=C(C#Cc1ccccc1)Nc1cccc(F)c1,geom_drugs,True,batch3,-5.82652473449707,0.3304911851882934,3.889451026916504,2.8749935626983643,0.3096606135368347,0.7670824527740479,0.8494817614555359,0.7935730814933777,0.5555555820465088,1.0,1.8756067752838133,0.0,0.0457141883671283,3.49663519859314,0.6528517007827759,0.0467309542000293,0.3407626152038574,0.0,0.0,1.0,13.0,1.0,1.0,0.0,0.1318407356739044,-5.82652473449707
SUQHPWHGWMUOJD-UHFFFAOYSA-N,SUQHPWHGWMUOJD,O=C1NC(c2cccc(Cl)c2)Oc2ccccc21,geom_drugs,True,batch3,-6.364484786987305,0.3494001626968384,1.6756049394607544,1.4344613552093506,2.841737747192383,0.7773763537406921,1.0,0.9929835200309752,0.7777777910232544,0.0,2.200366497039795,0.0,0.0,1.0432369709014893,0.816079318523407,0.0,1.0,1.0,0.7113896608352661,7.0,18.0,3.0,2.0,0.0,0.1451892554759979,-6.364484786987305
SVFXPTLYMIXFRX-XJKSGUPXSA-O,SVFXPTLYMIXFRX,C[NH2+][C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,geom_drugs,True,batch3,-5.820906162261963,0.2710200250148773,2.8865416049957275,4.140100479125977,2.45059585571289,0.9210609197616576,1.0,1.0,0.7368420958518982,0.0,2.301762104034424,0.0,0.0017339853802695,7.080717086791992,0.0918615385890007,0.149689108133316,0.2406042665243148,0.0,0.0,6.0,22.0,0.0,0.0,0.0,0.156095951795578,-5.820906162261963
SVTDYSXXLJYUTM-UHFFFAOYSA-N,SVTDYSXXLJYUTM,CNc1cccc2c1C(=O)c1ccccc1C2=O,geom_drugs,True,batch3,-6.821856498718262,0.3561670780181885,1.0602538585662842,2.590464353561402,3.084756374359131,0.7563584446907043,1.0,1.0,1.0,1.0,1.8320724964141848,0.0,0.0,3.2778561115264893,0.0,0.0,0.1843830943107605,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.3828039467334747,-6.821856498718262
SVZJHCAXCIVKGK-UHFFFAOYSA-N,SVZJHCAXCIVKGK,NC(=O)c1cccnc1Nc1ccccc1F,geom_drugs,True,batch3,-6.695606708526611,0.400934100151062,0.1393774896860122,1.7467446327209473,3.329306602478028,0.7125447988510132,1.0,1.0,1.0,0.0,2.1830368041992188,0.0,0.0,1.496740221977234,0.6364919543266296,0.0,1.0,0.0,0.0,4.0,20.0,4.0,2.0,0.1334999948740005,0.2629224956035614,-6.695606708526611
SWAJPHCXKPCPQZ-UHFFFAOYSA-N,SWAJPHCXKPCPQZ,O=C1CC(c2ccccc2)Oc2cc(O)ccc21,geom_drugs,True,batch3,-6.973361492156982,0.3355835676193237,1.3911911249160769,2.6653592586517334,2.888093948364258,0.7695484161376953,1.0,1.0,0.8333333134651184,2.0,1.533017873764038,0.0,0.0,2.7875008583068848,0.929864466190338,0.0,0.7890828251838684,1.0,0.5346461534500122,8.0,20.0,3.0,2.0,0.0,0.9180687665939332,-6.973361492156982
SWBRAZBBBQLMAI-UHFFFAOYSA-N,SWBRAZBBBQLMAI,Cc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1,geom_drugs,True,batch3,-6.51607084274292,0.3512244820594787,0.6176827549934387,1.207596778869629,2.989165544509888,0.7624946236610413,1.0,1.0,0.8823529481887817,1.0,2.077306747436523,0.0,0.0,4.613108158111572,0.2283098995685577,0.0,0.6393465399742126,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.1906293630599975,-6.51607084274292
SWKHKEBWLGTDBU-SNAWJCMRSA-N,SWKHKEBWLGTDBU,Nc1nccc(/C=C/c2c(F)cccc2Cl)n1,geom_drugs,True,batch3,-6.8400068283081055,0.3690462708473205,1.6233667135238647,3.1692135334014893,2.524872064590454,0.7404157519340515,1.0,1.0,0.8235294222831726,1.0,1.769208908081055,0.0,0.0,5.662778377532959,0.2683998644351959,0.0,0.5816482901573181,0.0,0.0,3.0,18.0,1.0,0.0,0.0,0.1528245061635971,-6.8400068283081055
SWXULQVATPAJON-UHFFFAOYSA-N,SWXULQVATPAJON,O=C(Nc1nccs1)c1csc2c1CCCC2,geom_drugs,True,batch3,-5.111016273498535,0.3415023982524872,3.2676987648010254,2.255392074584961,1.8046088218688965,0.7875842452049255,1.0,0.7198113203048706,0.7058823704719543,0.0,2.3798904418945312,0.0,0.0,1.9330573081970213,0.6813139915466309,0.0,0.4307298064231872,1.0,0.5796245336532593,6.0,13.0,3.0,0.0,0.0,0.1776356250047683,-5.111016273498535
SXAIOMBBQSGXRC-UHFFFAOYSA-N,SXAIOMBBQSGXRC,CCOC(=O)CNc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-4.626213550567627,0.3820683062076568,1.1797080039978027,1.154973387718201,2.6456756591796875,0.7437705993652344,1.0,1.0,0.8235294222831726,0.0,2.415647506713867,0.0,0.0127274161204695,1.4528149366378784,0.7439901828765869,0.0273009706288576,1.0,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.1478410959243774,-4.626213550567627
SXBNAILUCUXUFL-RAXLEYEMSA-N,SXBNAILUCUXUFL,CC1(C)CC2CC(C)(CN2/C=C2/CCCCC2=O)C1,geom_drugs,True,batch3,-6.005359649658203,0.2582122981548309,3.213594913482666,3.97770619392395,1.853880763053894,0.979039430618286,1.0,1.0,0.6842105388641357,0.0,2.325679302215576,0.0,0.0,3.8326668739318848,0.0,0.0,0.0674574747681617,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.150334820151329,-6.005359649658203
SXHJFACKRQUEPO-KHPPLWFESA-N,SXHJFACKRQUEPO,CCC1=C/C(=C/N(C)c2ccccc2)C(=O)S1,geom_drugs,True,batch3,-5.956604480743408,0.3089216947555542,3.5245373249053955,4.214412689208984,1.994231343269348,0.8189533948898315,1.0,0.9711086750030518,0.6470588445663452,1.0,1.7738995552062988,0.0,0.0,6.143972396850586,0.0,0.0,0.7119653820991516,0.0,0.0,5.0,19.0,1.0,0.0,0.0,0.1357597261667251,-5.956604480743408
SXOUOZZQWKGWDU-UHFFFAOYSA-N,SXOUOZZQWKGWDU,O=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1Br,geom_drugs,True,batch3,-6.130758762359619,0.3460245430469513,2.1984336376190186,1.8191053867340088,2.540708065032959,0.7817060947418213,1.0,1.0,0.7647058963775635,0.0,2.419007062911988,0.0,0.0,3.693414211273194,0.6157132387161255,0.0,0.7690525054931641,0.0,0.0,4.0,24.0,1.0,1.0,0.0,0.2307990342378616,-6.130758762359619
SXPGKJBGNRWPBT-UHFFFAOYSA-N,SXPGKJBGNRWPBT,Cc1cc(N2CCCCC2)nc2c(C)cccc12,geom_drugs,True,batch3,-5.378944396972656,0.3334112465381622,3.791295528411865,2.9284985065460205,1.962843418121338,0.8648889064788818,1.0,0.8754721879959106,0.5555555820465088,0.0,2.354206800460815,0.0,0.0918941497802734,3.747106075286865,0.4399510025978088,0.0990345329046249,0.8104623556137085,0.0,0.0,5.0,19.0,2.0,0.0,0.0,0.119513526558876,-5.378944396972656
SXPRPSIWSHFDTE-UHFFFAOYSA-N,SXPRPSIWSHFDTE,COC(=O)C(F)(F)Sc1c(C)[nH]c2ccccc12,geom_drugs,True,batch3,-6.653383731842041,0.3306779563426971,1.4133644104003906,2.673300743103028,3.117964506149292,0.7916272282600403,1.0,0.9468017220497132,0.8333333134651184,1.0,1.6708965301513672,0.0,0.0049789799377322,0.4157436192035675,0.9867098927497864,0.0345789790153503,1.0,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.3009514212608337,-6.653383731842041
SXPSZIHEWFTLEQ-UHFFFAOYSA-N,SXPSZIHEWFTLEQ,Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21,geom_drugs,True,batch3,-7.775947570800781,0.2916626036167145,0.5273479223251343,2.1750423908233643,3.178192138671875,0.8656917810440063,1.0,1.0,0.9473684430122375,0.0,2.2128379344940186,0.0,0.0,2.5382680892944336,0.7187564969062805,0.0,0.8142385482788086,0.0,0.0,10.0,28.0,2.0,2.0,0.0,0.5087215304374695,-7.775947570800781
SXZQBHIETAQNHQ-UHFFFAOYSA-O,SXZQBHIETAQNHQ,Cc1cc(C)nc([NH2+]c2ccc(Cl)cc2C)n1,geom_drugs,True,batch3,-5.343098640441895,0.3234387934207916,0.8242542743682861,2.5118086338043213,2.9175822734832764,0.8123297691345215,1.0,1.0,1.0,0.0,2.2586281299591064,0.0,0.0,3.786888360977173,0.226776584982872,0.0,0.991943657398224,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.1900824457406997,-5.343098640441895
SYJOJINJYYDHFL-UHFFFAOYSA-N,SYJOJINJYYDHFL,CC(Cl)C(=O)Nc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch3,-5.715359210968018,0.3801135122776031,1.212308645248413,1.6309081315994265,3.1208012104034424,0.7438566088676453,1.0,0.9946349859237672,0.8235294222831726,0.0,2.390836715698242,0.0,0.0085377981886267,4.170399188995361,0.6044169068336487,0.010804058983922,0.3207781314849853,0.0,0.0,1.0,16.0,3.0,1.0,0.0,0.1400176286697387,-5.715359210968018
SYKYJFCQOJCHQL-UHFFFAOYSA-N,SYKYJFCQOJCHQL,Cc1nc(N)c(C#N)c(-c2cccnc2)c1C,geom_drugs,True,batch3,-3.879931688308716,0.2926205098628998,5.010247230529785,4.778608798980713,0.3226514458656311,0.7525448203086853,0.7334886789321899,0.6719930768013,0.4705882370471954,1.0,1.966864228248596,0.0,0.0,6.96980619430542,0.2814096212387085,0.0,0.5227327346801758,0.0,0.0,2.0,13.0,1.0,1.0,0.0649583339691162,0.1932121515274047,-3.879931688308716
SYORFDLAKRSGMU-JPCFUAGBSA-N,SYORFDLAKRSGMU,NC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,-6.3612565994262695,0.4221924841403961,1.618741750717163,3.22247052192688,2.501008987426758,0.6320860385894775,0.944564700126648,0.7956299185752869,0.8235294222831726,1.0,2.0965654850006104,0.0,0.0012777295196428,6.537905693054199,0.1537491828203201,0.0414146929979324,0.1122675463557243,0.0,0.0,4.0,13.0,2.0,0.0,0.0623333342373371,0.1675498485565185,-6.3612565994262695
SYVAXBZGMNXKSU-UHFFFAOYSA-N,SYVAXBZGMNXKSU,C[N+]1=C2CCCCCN2C(O)(c2ccccc2)C1,geom_drugs,True,batch3,-5.911888599395752,0.2584946751594543,4.042781829833984,4.603626251220703,1.6435972452163696,0.8696774244308472,0.9150460958480836,0.7716982960700989,0.5555555820465088,1.0,1.760022521018982,0.0,0.0,4.838503837585449,0.2044271230697631,0.0,0.8619365692138672,0.0,0.0,4.0,15.0,2.0,0.0,0.0,0.1841450631618499,-5.911888599395752
SYWOYULYYTYSIU-UHFFFAOYSA-N,SYWOYULYYTYSIU,Fc1ccc(C2NC(=S)NC3=C2N2CCC3CC2)cc1,geom_drugs,True,batch3,-6.20134973526001,0.2681540548801422,3.9230546951293945,3.230336904525757,2.2814855575561523,0.8970322608947754,1.0,0.8495286703109741,0.550000011920929,1.0,1.8453097343444824,0.0,0.0,4.09456205368042,0.7512151598930359,0.0,0.6181332468986511,0.0,0.0,6.0,18.0,3.0,3.0,0.0,0.1574262827634811,-6.20134973526001
SYXCGDBAJXDIOY-UHFFFAOYSA-N,SYXCGDBAJXDIOY,CCCN1c2cccc3cccc(c23)S1(=O)=O,geom_drugs,True,batch3,-5.02954626083374,0.3552967607975006,3.8427891731262207,4.744455337524414,1.9419736862182613,0.7651326060295105,0.9847522974014282,0.7238799929618835,0.6470588445663452,0.0,2.1769652366638184,0.0,0.0,3.754313945770264,0.2984687387943268,0.0,0.2218941003084182,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1922560781240463,-5.02954626083374
SZBYGOAKJVWDOK-UHFFFAOYSA-N,SZBYGOAKJVWDOK,CN(C)CCN1C(=O)C2C3C=CC(C3)C2C1=O,geom_drugs,True,batch3,-8.183815002441406,0.3474114835262298,0.1464118510484695,1.5946340560913086,3.312697649002075,0.7985950112342834,1.0,1.0,1.0,0.0,2.2235944271087646,0.0,0.0314652509987354,4.976953029632568,0.2940126657485962,0.1385763734579086,0.3255161345005035,0.0,0.0,11.0,30.0,4.0,1.0,0.0,0.1228193938732147,-8.183815002441406
SZDKEIKBDDMERI-UHFFFAOYSA-N,SZDKEIKBDDMERI,O=C(C1=NNCC1c1ccc(Cl)cc1)C1CO1,geom_drugs,True,batch3,-5.168817043304443,0.3590398132801056,0.5866772532463074,1.1740800142288208,2.9840357303619385,0.7652186155319214,1.0,1.0,0.9411764740943908,0.0,2.256294250488281,0.0,0.0,2.534440279006958,0.053587507456541,0.0,0.6363950371742249,0.0,0.0,8.0,18.0,4.0,2.0,0.0,0.1602143198251724,-5.168817043304443
SZWJOMFGHPFQSN-UHFFFAOYSA-N,SZWJOMFGHPFQSN,CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCCC2)C1,geom_drugs,True,batch3,-5.51595401763916,0.2517901659011841,3.572821855545044,4.36643648147583,2.106360912322998,1.0606738328933716,1.0,1.0,0.6000000238418579,0.0,2.204059362411499,0.0,0.0,4.574328422546387,0.0,0.0,0.2669451832771301,0.0,0.0,8.0,26.0,1.0,1.0,0.0,0.1436141431331634,-5.51595401763916
SZWQTUDQCUAWBA-UHFFFAOYSA-N,SZWQTUDQCUAWBA,OC1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1,geom_drugs,True,batch3,-5.886003494262695,0.2315080314874649,4.555685520172119,4.87814474105835,1.1645666360855105,0.8511828184127808,0.7691609859466553,0.7076653242111206,0.4736842215061188,1.0,1.769547939300537,0.0,0.0,5.007428646087647,0.6013361215591431,0.0,1.0,1.0,0.823716938495636,3.0,12.0,1.0,2.0,0.0,0.1800735741853714,-5.886003494262695
SZZBRBACJAEQMR-UHFFFAOYSA-N,SZZBRBACJAEQMR,O=C1C2CCC(C(O)C2)N1Cc1ccccc1,geom_drugs,True,batch3,-7.4960479736328125,0.3305417895317077,0.8920778036117554,2.4157729148864746,3.0663154125213623,0.7888458967208862,1.0,1.0,0.9411764740943908,1.0,1.8532568216323853,0.0,0.0,2.6872169971466064,0.0,0.0,0.751518726348877,0.0,0.0,9.0,26.0,3.0,2.0,0.0,0.1935193389654159,-7.4960479736328125
TUALWOICWDRQRR-UHFFFAOYSA-N,TUALWOICWDRQRR,CCC1CC[N+]2(C)CCC3=C(CCC3)C2(C)C1,geom_drugs,True,batch3,-6.798219680786133,0.2700499594211578,0.4089154601097107,1.656684160232544,3.339820146560669,0.9217204451560974,1.0,1.0,0.9411764740943908,0.0,2.111845731735229,0.0,0.0,1.850157260894776,0.0,0.0,1.0,0.0,0.0,17.0,39.0,1.0,1.0,0.0,0.1489025205373764,-6.798219680786133
TUKFFPXAFXRQFV-FMIVXFBMSA-N,TUKFFPXAFXRQFV,N#C/C(=C\c1ccc[nH]1)C(=O)c1ccccc1,geom_drugs,True,batch3,-7.312047481536865,0.3718816339969635,0.5837364792823792,1.349605679512024,3.338294267654419,0.7368888854980469,1.0,1.0,0.8823529481887817,1.0,1.95384418964386,0.0,0.0,1.516795039176941,0.532045841217041,0.0,1.0,1.0,0.9786256551742554,7.0,18.0,3.0,1.0,0.0,0.1655432134866714,-7.312047481536865
TUUPIYGCLBCPAD-UHFFFAOYSA-O,TUUPIYGCLBCPAD,Cc1ccccc1CN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch3,-5.877838134765625,0.2531433403491974,3.999196529388428,4.2129974365234375,1.3442082405090332,0.9612042903900146,1.0,0.9970521926879884,0.523809552192688,1.0,2.0109856128692627,0.0,0.0047355839051306,5.768401145935059,0.2194862514734268,0.0492753162980079,0.685232400894165,0.0,0.0,7.0,20.0,1.0,0.0,0.0,0.1504871100187301,-5.877838134765625
TUVIAGYMVDLDJA-UHFFFAOYSA-N,TUVIAGYMVDLDJA,O=C1N=c2ccccc2=C1c1[nH]c(=S)[nH]c1O,geom_drugs,True,batch3,-5.449414253234863,0.3975494801998138,3.228601694107056,4.284112453460693,2.2713747024536133,0.6888028383255005,0.9587956666946412,0.8413913249969482,0.7058823704719543,1.0,1.853580355644226,0.0,0.0,4.001131057739258,0.3736914396286011,0.0,1.0,0.0,0.0,3.0,14.0,2.0,2.0,0.1415999978780746,0.1405020058155059,-5.449414253234863
TUVQGMVEYGDMKL-UHFFFAOYSA-N,TUVQGMVEYGDMKL,Cc1nc2c(F)c(F)c(C(F)(F)F)c(F)c2[nH]1,geom_drugs,True,batch0|batch3,-7.08242130279541,0.4410628974437713,0.7834250330924988,2.19911789894104,2.99156141281128,0.6186379790306091,1.0,0.8941190242767334,0.9411764740943908,1.0,1.946807146072388,0.0,0.0057796803303062,1.484795093536377,0.7374939918518066,0.0120592294260859,0.8415772914886475,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.1420588940382003,-7.08242130279541
TUYCVEKDAWBSEH-UHFFFAOYSA-N,TUYCVEKDAWBSEH,Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)c(C)o1,geom_drugs,True,batch3,-6.179922103881836,0.3125331103801727,1.017370104789734,1.2154321670532229,2.6943628787994385,0.8287311792373657,1.0,1.0,0.9473684430122375,0.0,2.376678943634033,0.0,0.0,1.482174277305603,0.7015801072120667,0.0,1.0,0.0,0.0,1.0,19.0,3.0,2.0,0.0,0.1417718678712844,-6.179922103881836
TUZNSVHPQINMJX-UHFFFAOYSA-N,TUZNSVHPQINMJX,Cc1ccnc(NS(=O)(=O)c2ccccc2)c1,geom_drugs,True,batch3,-6.111971855163574,0.3579387962818146,0.6896887421607971,1.4421546459197998,3.164719820022583,0.7665950059890747,1.0,0.9670400023460388,0.9411764740943908,0.0,2.366487979888916,0.0,0.0,1.761812686920166,0.3653275072574615,0.0,1.0,0.0,0.0,1.0,17.0,4.0,1.0,0.0,0.1840758323669433,-6.111971855163574
TVADPXIRRHRBCI-UHFFFAOYSA-N,TVADPXIRRHRBCI,Cc1occc1C(=O)Nc1c(Cl)cccc1Cl,geom_drugs,True,batch3,-6.284823894500732,0.3517445027828216,1.120004415512085,1.301417350769043,2.924797534942627,0.7743942737579346,1.0,1.0,0.9411764740943908,0.0,2.3118896484375,0.0,0.0,1.8715840578079224,0.4927669465541839,0.0,0.549913763999939,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.2283218204975128,-6.284823894500732
TVBVWQBKHMVVAE-SFQUDFHCSA-N,TVBVWQBKHMVVAE,Fc1ccc2c(c1)/C(=N/Nc1ccccn1)CCS2,geom_drugs,True,batch3,-4.99616003036499,0.3045513033866882,3.602284669876098,2.440845727920532,1.364753246307373,0.8343512415885925,0.98212867975235,0.7716982960700989,0.5789473652839661,0.0,2.387570858001709,0.0,0.0,2.7398715019226074,0.3481471240520477,0.0,0.2016393840312957,0.0,0.0,6.0,14.0,3.0,0.0,0.0,0.3926650583744049,-4.99616003036499
TVVGMYAKARPYAQ-UHFFFAOYSA-N,TVVGMYAKARPYAQ,N=c1sc2c(n1Cc1ccccc1)CCCC2,geom_drugs,True,batch3,-6.200534343719482,0.3565292954444885,3.696589946746826,3.7859840393066406,1.4339382648468018,0.8141362071037292,1.0,0.8454599976539612,0.6470588445663452,1.0,2.0000247955322266,0.0,0.0985267534852027,4.263767719268799,0.3637017607688904,0.1307423412799835,1.0,0.0,0.0,2.0,16.0,2.0,0.0,0.0,0.1575772315263748,-6.200534343719482
TVVMJJUFHKECTJ-UHFFFAOYSA-N,TVVMJJUFHKECTJ,O=C(Nc1cccc2c1CCCC2)c1ccccc1F,geom_drugs,True,batch3,-5.880152702331543,0.2749886810779571,3.3570029735565186,4.317988872528076,1.9694712162017824,0.8800860047340393,1.0,0.8701874017715454,0.6000000238418579,1.0,1.9739458560943604,0.0,0.0,3.726590633392334,0.300626665353775,0.0,0.4884083867073059,0.0,0.0,2.0,16.0,2.0,0.0,0.0,0.1551273465156555,-5.880152702331543
TVVVIJDMLMSZOM-UHFFFAOYSA-N,TVVVIJDMLMSZOM,O=C(Oc1ccc[nH]c1=O)c1cccc(Cl)c1,geom_drugs,True,batch3,-6.176858425140381,0.3988363146781921,1.123344898223877,2.54180645942688,3.0160231590271,0.7272831797599792,1.0,0.8932783007621765,0.8235294222831726,0.0,2.238543510437012,0.0,0.0206758957356214,2.453272819519043,0.0,0.0475373715162277,0.7093449831008911,0.0,0.0,1.0,16.0,4.0,2.0,0.0,0.1262750178575515,-6.176858425140381
TVXDSWUMDVVFSL-XYOKQWHBSA-N,TVXDSWUMDVVFSL,O=C1Nc2ccccc2S/C1=C/c1cccs1,geom_drugs,True,batch3,-6.652073383331299,0.3526307344436645,2.496108293533325,3.2438204288482666,1.8203994035720823,0.7607455253601074,1.0,0.7676295638084412,0.7647058963775635,1.0,1.8722413778305047,0.0,0.0,3.685307264328003,0.3360933661460876,0.0,1.0,0.0,0.0,5.0,13.0,2.0,1.0,0.0,0.166125014424324,-6.652073383331299
TXDUTHBFYKGSAH-UHFFFAOYSA-N,TXDUTHBFYKGSAH,CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21,geom_drugs,True,batch3,-5.871761798858643,0.2482361197471618,4.560754776000977,5.571760177612305,2.462284564971924,0.9788674116134644,1.0,0.9929835200309752,0.52173912525177,1.0,2.020498275756836,0.0,0.0,7.39309024810791,0.0830754712224006,0.0,0.3478942513465881,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1465226113796234,-5.871761798858643
TXFLAQKJWVFTOH-UHFFFAOYSA-N,TXFLAQKJWVFTOH,CC1CCCN(c2nc3ccsc3c(=O)s2)C1,geom_drugs,True,batch3,-6.280307769775391,0.3685870468616485,2.6718316078186035,2.1258766651153564,2.448199510574341,0.8101218342781067,1.0,1.0,0.7647058963775635,0.0,2.172032117843628,0.0,0.0969114750623703,2.763621091842652,0.465245634317398,0.1016366854310035,0.3562992513179779,0.0,0.0,7.0,22.0,2.0,0.0,0.0,0.1143582463264465,-6.280307769775391
TXFUBWVBNGSLEH-UHFFFAOYSA-N,TXFUBWVBNGSLEH,c1nc2n(n1)C1=C(CCCC1)C1(CCCCC1)N2,geom_drugs,True,batch3,-4.6273722648620605,0.2054746150970459,4.816446781158447,5.085733413696289,1.301482319831848,0.842265248298645,0.6448034644126892,0.3728773891925812,0.4444444477558136,1.0,1.953826665878296,0.0,0.0,3.8885769844055176,0.0,0.0,0.2893896996974945,0.0,0.0,1.0,7.0,4.0,1.0,0.0,0.201394185423851,-4.6273722648620605
TXSZKHYGGCIDOC-UHFFFAOYSA-N,TXSZKHYGGCIDOC,Cc1[nH]ccc(=O)c1OCc1c(F)cccc1Cl,geom_drugs,True,batch3,-6.888689041137695,0.3249874711036682,1.228847622871399,2.790040969848633,2.74678111076355,0.7962437272071838,1.0,1.0,1.0,1.0,1.882193088531494,0.0,0.0,4.512462615966797,0.3568032681941986,0.0,0.8811519145965576,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.1551776379346847,-6.888689041137695
TXTIDJPQKINVND-UHFFFAOYSA-N,TXTIDJPQKINVND,c1sc2[n+](c1C13CC4CC(CC(C4)C1)C3)CCS2,geom_drugs,True,batch3,-7.416507244110107,0.2809589207172394,2.3142364025115967,3.624544620513916,2.4453704357147217,0.8897491097450256,1.0,1.0,0.7777777910232544,0.0,2.24085021018982,0.0,0.0,5.754948616027832,0.28160560131073,0.0,0.6299877166748047,0.0,0.0,9.0,31.0,1.0,0.0,0.0,0.1867856234312057,-7.416507244110107
TXTLCPGTCAUVNV-UHFFFAOYSA-N,TXTLCPGTCAUVNV,Nc1nc(C23CC4CC(CC(Cl)(C4)C2)C3)cs1,geom_drugs,True,batch3,-6.835922718048096,0.300994724035263,1.5104914903640747,1.5825963020324707,2.990948438644409,0.8311684727668762,1.0,1.0,0.8235294222831726,1.0,2.0200555324554443,0.0,0.0,4.681313514709473,0.3983705341815948,0.0,0.383971244096756,0.0,0.0,11.0,28.0,1.0,1.0,0.0,0.2052378356456756,-6.835922718048096
TXVPEBSUCSHOGV-UHFFFAOYSA-N,TXVPEBSUCSHOGV,CCCNC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch3,-4.147925853729248,0.2129632234573364,4.649430751800537,5.74422025680542,2.18517541885376,0.9182509183883668,0.7811999917030334,0.5763565301895142,0.4000000059604645,1.0,2.03722882270813,0.0,0.014664732851088,4.412745475769043,0.1509809345006942,0.0423632189631462,0.5379731059074402,0.0,0.0,2.0,13.0,3.0,1.0,0.0,0.1488843858242035,-4.147925853729248
TYAUOGRXDRZGRE-UHFFFAOYSA-N,TYAUOGRXDRZGRE,CN(C)C(=O)NC1c2ccccc2-c2ccccc21,geom_drugs,True,batch3,-3.899216413497925,0.2702468335628509,4.6179070472717285,4.790763378143311,0.8945745229721069,0.8550824522972107,0.8549617528915405,0.6501182317733765,0.4736842215061188,0.0,2.283020257949829,0.0,0.020891623571515,3.577359199523926,0.0,0.0432975254952907,0.7296786308288574,0.0,0.0,2.0,14.0,3.0,2.0,0.0,0.1306077986955642,-3.899216413497925
TYBRNGGSYFYIRM-UHFFFAOYSA-N,TYBRNGGSYFYIRM,CCc1ccccc1N1C(=O)CC(=O)NC1=O,geom_drugs,True,batch3,-6.519189357757568,0.3888790011405945,0.3797359764575958,1.5977779626846311,3.0878517627716064,0.736802875995636,1.0,1.0,1.0,0.0,2.1889443397521973,0.0,0.0153963714838027,2.046023368835449,0.2732821702957153,0.042956780642271,0.7342723608016968,0.0,0.0,8.0,21.0,5.0,1.0,0.1080000028014183,0.1261626929044723,-6.519189357757568
TYLKKIDXIOTCFK-UHFFFAOYSA-N,TYLKKIDXIOTCFK,Cc1cc(O)c(NC(=O)c2ccco2)cc1C,geom_drugs,True,batch3,-5.666688919067383,0.3652989268302917,2.0108578205108643,3.208812713623047,2.682682037353516,0.745060920715332,1.0,0.8413913249969482,0.8235294222831726,1.0,1.7989870309829712,0.0,0.0,3.987796545028688,0.474372386932373,0.0,1.0,0.0,0.0,6.0,14.0,4.0,3.0,0.0411666668951511,0.1740572601556778,-5.666688919067383
TYOXWPZCTSTNCC-UHFFFAOYSA-O,TYOXWPZCTSTNCC,Clc1cccc(CN2C3=NCCC[NH+]3c3ccccc32)c1,geom_drugs,True,batch3,-5.937119960784912,0.2511365413665771,4.240336894989014,5.23623514175415,2.105401039123535,0.95767742395401,0.9945148825645448,0.93301922082901,0.523809552192688,1.0,2.058723211288452,0.0,0.0019048991380259,6.415610313415527,0.1194414049386978,0.0505323372781276,0.1843218207359314,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.1350429207086563,-5.937119960784912
TYRNBNMNHGWMJA-UHFFFAOYSA-N,TYRNBNMNHGWMJA,Cc1ccc(NC(=O)c2cccc(Cl)c2)nc1,geom_drugs,True,batch3,-5.046149253845215,0.3564055562019348,0.8926414847373962,2.099684000015259,3.3269667625427246,0.7685161232948303,1.0,1.0,0.8823529481887817,0.0,2.3988609313964844,0.0,0.0,2.460607528686523,0.0,0.0,0.6511655449867249,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.1373412460088729,-5.046149253845215
TYYYIRBPKNFFHA-BENRWUELSA-N,TYYYIRBPKNFFHA,O=C1CCCC/C1=C/NCc1ccc(F)cc1,geom_drugs,True,batch3,-6.340509414672852,0.386950671672821,2.579361915588379,3.437391757965088,2.0222585201263428,0.790050208568573,1.0,0.9698926210403442,0.7058823704719543,1.0,1.90716552734375,0.0,0.1273829787969589,4.150663375854492,0.3976329565048218,0.1596746444702148,1.0,1.0,0.9143617153167723,5.0,18.0,1.0,1.0,0.0,0.3182795643806457,-6.340509414672852
TZAYJUOYUXAKGJ-UHFFFAOYSA-N,TZAYJUOYUXAKGJ,CC12CN3CC(C)(CN(C1)C3c1ccc(F)cc1)C2,geom_drugs,True,batch3,-6.198538303375244,0.3211992979049682,3.2918622493743896,3.9990618228912354,1.8991128206253047,0.8910394310951233,1.0,0.995836079120636,0.6842105388641357,1.0,2.0418972969055176,0.0,0.1127815097570419,4.329132080078125,0.463251382112503,0.1551181524991989,1.0,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1590560972690582,-6.198538303375244
TZDQYMKTCZPXLX-UHFFFAOYSA-N,TZDQYMKTCZPXLX,ClC1(Cl)CC1Cn1c(C2CC2)nc2ccccc21,geom_drugs,True,batch3,-4.708142280578613,0.3296626508235931,3.3759965896606445,2.564792394638061,1.7219380140304563,0.8658924698829651,0.8946895599365234,0.7457547783851624,0.5555555820465088,1.0,2.044206380844116,0.0,0.1653918772935867,3.3103418350219727,0.4821663200855255,0.1658960580825805,0.4091138839721679,0.0,0.0,5.0,14.0,2.0,0.0,0.0,0.1436628699302673,-4.708142280578613
TZDXWCXPMMMYIQ-XYOKQWHBSA-N,TZDXWCXPMMMYIQ,O=C1NC(=S)N/C1=C/c1ccc2ccccc2c1,geom_drugs,True,batch3,-6.679317951202393,0.3297373652458191,0.8889925479888916,2.192981004714966,3.368788719177246,0.7769462466239929,1.0,1.0,0.8888888955116272,2.0,2.0566482543945312,0.0,0.0,2.008104085922241,0.4272262454032898,0.0,0.2522117793560028,1.0,0.9752666354179382,7.0,17.0,3.0,1.0,0.0,0.1397022455930709,-6.679317951202393
TZEJXCIGVMTMDY-UHFFFAOYSA-N,TZEJXCIGVMTMDY,Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,geom_drugs,True,batch3,-7.456361293792725,0.4341968297958374,0.9078592658042908,1.3455188274383545,2.993399858474731,0.6642580628395081,1.0,1.0,0.9411764740943908,0.0,2.711534023284912,0.0,0.0038480279035866,2.325671434402466,0.0,0.0093168132007122,0.4047890305519104,0.0,0.0,3.0,18.0,1.0,2.0,0.0,0.1756262779235839,-7.456361293792725
TZOWCMSWQPGHQA-UHFFFAOYSA-N,TZOWCMSWQPGHQA,CC(=O)Nc1nn(C)c2nc3ccc(C)cc3cc12,geom_drugs,True,batch3,-7.092413425445557,0.306918203830719,2.415312051773072,3.578333616256714,2.8215198516845703,0.8219641447067261,1.0,1.0,0.7894737124443054,1.0,1.8804336786270144,0.0,0.0,7.241168022155762,0.0,0.0,0.2995218336582184,0.0,0.0,7.0,20.0,3.0,1.0,0.0,0.1506845504045486,-7.092413425445557
UAFVYCBWJBEHFW-UHFFFAOYSA-O,UAFVYCBWJBEHFW,C[NH+](C)CCC1Sc2ccccc2Oc2ccccc21,geom_drugs,True,batch3,-3.903094291687012,0.2431107759475708,4.838747024536133,5.6043477058410645,1.6906695365905762,0.9657061100006104,0.8291853070259094,0.6541869640350342,0.3499999940395355,0.0,2.451955318450928,0.0,0.0568322576582431,3.8219752311706543,0.0,0.1252065151929855,0.1310059428215026,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1981800943613052,-3.903094291687012
UAHGNXFYLAJDIN-UHFFFAOYSA-N,UAHGNXFYLAJDIN,O=C(C=Cc1ccccc1)c1ccc(O)cc1,geom_drugs,True,batch3,-6.131517887115479,0.355611652135849,1.339544415473938,1.4455759525299072,3.2912187576293945,0.7570465803146362,1.0,0.9929835200309752,0.7647058963775635,1.0,1.9383964538574217,0.0,0.0,5.593833923339844,0.0,0.0,0.4611948728561401,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.1699963510036468,-6.131517887115479
UAJZOQAQALXJRJ-UHFFFAOYSA-N,UAJZOQAQALXJRJ,Nn1c(C2CCC2)nc2cc(Cl)ccc2c1=O,geom_drugs,True,batch3,-6.771172046661377,0.3482138514518738,0.3539354801177978,1.5004262924194336,3.0984771251678467,0.7662509083747864,1.0,1.0,0.9411764740943908,1.0,1.9626871347427368,0.0,0.0,2.936344146728516,0.0,0.0,0.3475301563739776,0.0,0.0,9.0,19.0,4.0,1.0,0.0151666663587093,0.4584257006645202,-6.771172046661377
UANNCZVAVVEVCB-UHFFFAOYSA-N,UANNCZVAVVEVCB,CNc1ccc(Br)cc1C(O)c1ccccc1,geom_drugs,True,batch3,-5.588403701782227,0.2772658169269562,3.780869483947754,4.983672618865967,2.2073681354522705,0.8212473392486572,0.8794939517974854,0.7716982960700989,0.529411792755127,1.0,1.6753910779953003,0.0,0.0,2.514005661010742,0.8062505722045898,0.0,1.0,1.0,0.2538772523403168,3.0,15.0,1.0,1.0,0.0,0.1296635270118713,-5.588403701782227
UAPYXBUBSURWBO-UHFFFAOYSA-N,UAPYXBUBSURWBO,Cc1ccc(-n2cc(C(C)(C)C)[nH]c2=S)cc1,geom_drugs,True,batch3,-4.967975616455078,0.2755481898784637,3.8000736236572266,2.8748905658721924,0.9928516149520874,0.8519282937049866,0.9069556593894958,0.8454599976539612,0.5882353186607361,0.0,2.372968435287476,0.0,0.0,4.176328182220459,0.6362828612327576,0.0,0.4419579803943634,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1199199706315994,-4.967975616455078
UAUJDKBNVRSJBD-UHFFFAOYSA-O,UAUJDKBNVRSJBD,C[NH+](C)CC(c1ccccc1)c1ccccc1,geom_drugs,True,batch3,-5.185291767120361,0.2945163547992706,3.3791821002960205,4.0228190422058105,1.602061152458191,0.8533620238304138,0.9711086750030518,0.9711086750030518,0.5882353186607361,0.0,2.2319791316986084,0.0,0.0082430439069867,6.082170486450195,0.0,0.131531149148941,0.7821404933929443,0.0,0.0,6.0,19.0,0.0,1.0,0.0,0.1436775177717209,-5.185291767120361
UBFNLANNIJYXTN-UHFFFAOYSA-N,UBFNLANNIJYXTN,CC(=Nc1ccccc1)C1=C(O)CCCC1=O,geom_drugs,True,batch3,-6.899081707000732,0.347719132900238,2.075021982192993,1.5701789855957031,2.0818893909454346,0.7795268893241882,1.0,1.0,0.8235294222831726,0.0,2.2972986698150635,0.0,0.0,2.373183488845825,0.9538856148719788,0.0,0.6424694657325745,0.0,0.0,8.0,21.0,3.0,1.0,0.0,0.1842456459999084,-6.899081707000732
UBOUJZVCVJWNGL-UHFFFAOYSA-N,UBOUJZVCVJWNGL,CCC(C)Cn1c(C(C)C)nc2ccccc21,geom_drugs,True,batch3,-4.934120178222656,0.2904161810874939,3.280531167984009,4.070549964904785,1.7447454929351809,0.8676415681838989,0.942507803440094,0.7935730814933777,0.6470588445663452,1.0,2.012561082839966,0.0,0.0535074658691883,4.3709564208984375,0.0,0.1507696360349655,0.3836171329021454,0.0,0.0,6.0,14.0,2.0,0.0,0.0,0.1713883578777313,-4.934120178222656
UBPDRMUBUKZJMM-UHFFFAOYSA-N,UBPDRMUBUKZJMM,CC1(C)CN(C(=S)Nc2ccc(F)cc2F)C1=O,geom_drugs,True,batch3,-5.987296104431152,0.3294562399387359,0.5548344254493713,1.782269835472107,3.3747260570526123,0.803813636302948,1.0,1.0,0.9444444179534912,0.0,2.3466873168945312,0.0,0.0,4.156777381896973,0.3430377840995788,0.0,0.796820878982544,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.3670887649059295,-5.987296104431152
UBWLQIWFVGUHBI-UHFFFAOYSA-N,UBWLQIWFVGUHBI,Cn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch3,-5.962430000305176,0.3607870042324066,0.7666423320770264,1.165048599243164,3.030213117599488,0.7630394101142883,1.0,1.0,0.9444444179534912,0.0,2.2746543884277344,0.0,0.0,1.6105802059173584,0.4109898209571838,0.0,0.7992563247680664,0.0,0.0,2.0,18.0,4.0,1.0,0.0,0.2324313521385193,-5.962430000305176
UCNWRYKLGQCBPK-UHFFFAOYSA-N,UCNWRYKLGQCBPK,CSc1ccccc1NC(=O)c1ccccn1,geom_drugs,True,batch3,-5.818495273590088,0.3481217920780182,0.4542533755302429,2.1526925563812256,3.028778314590454,0.7790107727050781,1.0,1.0,1.0,0.0,2.329425811767578,0.0,0.0,2.8377606868743896,0.6731247901916504,0.0,0.8261992931365967,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.3847799897193908,-5.818495273590088
UDFQNHBUDAPXLK-JLHYYAGUSA-N,UDFQNHBUDAPXLK,Cc1ccc(N/C=C2\CCCCC2=O)c(C)c1,geom_drugs,True,batch3,-7.142893314361572,0.3245503008365631,2.169529438018799,2.0100555419921875,2.452719211578369,0.8302795886993408,1.0,1.0,0.7647058963775635,2.0,1.7231976985931396,0.0,0.073326826095581,1.5021690130233765,0.9522334933280944,0.150744155049324,0.5058675408363342,1.0,0.9747700095176696,13.0,22.0,2.0,1.0,0.0,0.2974731028079986,-7.142893314361572
UDHFCFSYQUQJLF-UHFFFAOYSA-N,UDHFCFSYQUQJLF,CCCNC(=O)Nc1ccc(C(F)(F)F)cc1,geom_drugs,True,batch3,-4.757357120513916,0.380037248134613,1.940224885940552,1.6453840732574463,2.4340627193450928,0.752802848815918,1.0,1.0,0.8235294222831726,0.0,2.3361401557922363,0.0,0.0244390219449996,2.4721271991729736,0.6385661363601685,0.0279001146554946,0.7679945230484009,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1733697056770324,-4.757357120513916
UDQILIFIYSJMCU-UHFFFAOYSA-O,UDQILIFIYSJMCU,Cc1ccc(C[NH2+]C(C)c2ccccc2)cc1,geom_drugs,True,batch3,-5.80454683303833,0.3655473291873932,2.5485095977783203,3.545117378234864,2.0689234733581543,0.8510680794715881,1.0,1.0,0.7058823704719543,0.0,2.13601016998291,0.0,0.147258847951889,2.9662423133850098,0.6654431819915771,0.1492843031883239,1.0,0.0,0.0,5.0,21.0,1.0,1.0,0.0,0.1391680687665939,-5.80454683303833
UDVYIQVABLPQMT-UHFFFAOYSA-N,UDVYIQVABLPQMT,CCC(C)C12CN3CCN(CC(C)(C3)C1O)C2,geom_drugs,True,batch3,-6.625630855560303,0.3399942219257355,1.5743647813796997,3.144155740737915,2.594892978668213,0.8839856386184692,1.0,1.0,0.9411764740943908,0.0,2.1989686489105225,0.0,0.1259438544511795,2.81099009513855,0.2057139575481414,0.1307998597621917,0.2873404324054718,1.0,0.2887053489685058,13.0,33.0,3.0,2.0,0.0,0.207754448056221,-6.625630855560303
UDXLBWATOSGLQT-UHFFFAOYSA-N,UDXLBWATOSGLQT,O=c1cc(O)c(-c2cccc(C(F)(F)F)c2)c(Cl)[nH]1,geom_drugs,True,batch3,-5.177579402923584,0.346377819776535,1.7559380531311035,1.4758806228637695,2.213101387023926,0.7725591659545898,1.0,0.9767688512802124,0.7894737124443054,1.0,2.0684568881988525,0.0,0.0070744068361818,4.655282020568848,0.6266620755195618,0.0120124677196145,0.4977279305458069,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.1825525015592575,-5.177579402923584
UEQUQVLFIPOEMF-UHFFFAOYSA-O,UEQUQVLFIPOEMF,CN1CC[NH+]2c3ccccc3Cc3ccccc3C2C1,geom_drugs,True,batch3,-4.307746887207031,0.1929238438606262,4.979044437408447,4.880344390869141,0.6440625190734863,0.938523292541504,0.7075452208518982,0.6460495591163635,0.4000000059604645,0.0,2.267691135406494,0.0,0.0008186067570932,7.440368175506592,0.0,0.1466687172651291,1.0,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1864543706178665,-4.307746887207031
UETYSSIXKKSCFG-UHFFFAOYSA-N,UETYSSIXKKSCFG,CN(C(=O)Nc1ccccc1)C1CCCCC1,geom_drugs,True,batch3,-5.677141189575195,0.3174052536487579,1.1819634437561035,2.60860538482666,2.928241729736328,0.8350394368171692,1.0,1.0,0.8235294222831726,0.0,2.242861747741699,0.0,0.0195738896727561,2.616119623184204,0.0,0.0426306165754795,0.8069468140602112,0.0,0.0,15.0,27.0,3.0,2.0,0.0,0.138846069574356,-5.677141189575195
UFKTZIXVYHGAES-WDBKCZKBSA-N,UFKTZIXVYHGAES,CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,geom_drugs,True,batch3,-4.159339904785156,0.3126413524150848,3.903433322906494,3.2348902225494385,1.930303812026977,0.8810322284698486,1.0,1.0,0.5789473652839661,0.0,2.188783407211304,0.0,0.062362365424633,2.891409397125244,0.2164400964975357,0.1277296841144561,0.1328581124544143,0.0,0.0,11.0,21.0,2.0,2.0,0.0,0.1765442341566085,-4.159339904785156
UFLOGXMJFGAFPU-UHFFFAOYSA-N,UFLOGXMJFGAFPU,O=C1CCCC2=C1C(c1ccccc1)NC(=S)N2,geom_drugs,True,batch3,-6.545333385467529,0.2887179553508758,3.837705850601196,3.8360037803649902,0.9719290137290956,0.8203297257423401,0.962864339351654,0.8195165395736694,0.6111111044883728,2.0,1.6192489862442017,0.0,0.0,5.295450210571289,0.0,0.0,1.0,0.0,0.0,4.0,15.0,2.0,3.0,0.0,0.2366628050804138,-6.545333385467529
UFVDYITXJBCPMW-UHFFFAOYSA-N,UFVDYITXJBCPMW,N=C1CCC(=N)c2c1c(O)c1ccccc1c2O,geom_drugs,True,batch3,-4.436814308166504,0.2485772520303726,5.694912910461426,4.450531482696533,0.8416222333908081,0.7515698671340942,0.59416264295578,0.59416264295578,0.3888888955116272,2.0,1.7975614070892334,0.0,0.0,4.1193437576293945,0.9002454280853271,0.0,0.9682050347328186,0.0,0.0,3.0,10.0,0.0,3.0,0.0,1.0,-4.436814308166504
UGFGDRANRAQQKT-UHFFFAOYSA-N,UGFGDRANRAQQKT,O=C(Nc1ccccc1O)c1ccccc1O,geom_drugs,True,batch3,-5.804831027984619,0.3877927660942077,0.9914746880531312,1.352666258811951,2.957227230072021,0.7166738510131836,1.0,0.9410965442657472,0.8823529481887817,1.0,1.84267807006836,0.0,0.0,3.281398296356201,0.0,0.0,0.2653374671936035,0.0,0.0,1.0,16.0,4.0,3.0,0.1593333333730697,0.1436254829168319,-5.804831027984619
UGJNROSGGLULBP-UHFFFAOYSA-N,UGJNROSGGLULBP,Cc1ccc(CC(=O)Nc2ccncc2)cc1,geom_drugs,True,batch3,-5.757198333740234,0.3413828909397125,2.246208667755127,2.2465031147003174,2.7523796558380127,0.7748530507087708,1.0,0.9970521926879884,0.7058823704719543,1.0,1.916387915611267,0.0,0.0,2.226612091064453,0.5995990037918091,0.0,0.6640024781227112,0.0,0.0,8.0,20.0,2.0,1.0,0.0,0.1355114132165908,-5.757198333740234
UGLONCRORZRLCR-FOWTUZBSSA-N,UGLONCRORZRLCR,C/C(=N\Nc1ccccc1C)c1cccnc1,geom_drugs,True,batch3,-5.240980625152588,0.3403239846229553,2.454407930374145,3.451214551925659,2.185002565383911,0.7891325950622559,1.0,1.0,0.7647058963775635,0.0,2.2466790676116943,0.0,0.0,3.660823106765747,0.0,0.0,0.5316973328590393,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.151645228266716,-5.240980625152588
UGMOURHXPFNHEE-UHFFFAOYSA-N,UGMOURHXPFNHEE,CN1CCN(C2OC(=O)c3ccccc32)CC1,geom_drugs,True,batch3,-6.93110466003418,0.3684772849082947,0.8537964224815369,2.5216472148895264,2.795520305633545,0.7762293815612793,1.0,1.0,0.9411764740943908,0.0,2.1849942207336426,0.0,0.0403938218951225,3.632714748382568,0.0,0.0846592634916305,0.9701609015464784,0.0,0.0,8.0,24.0,4.0,2.0,0.0,0.491498589515686,-6.93110466003418
UGRZMQQFHKXTLU-UHFFFAOYSA-N,UGRZMQQFHKXTLU,O=C(Nc1ccc2c(c1)CCC2)c1cccc(F)c1,geom_drugs,True,batch3,-5.7718915939331055,0.3022964000701904,2.788770198822021,4.130232334136963,2.744422674179077,0.829103946685791,1.0,0.9711086750030518,0.6315789222717285,1.0,2.085046529769897,0.0,0.0,4.779624938964844,0.2355038076639175,0.0,0.5923866033554077,0.0,0.0,6.0,19.0,2.0,0.0,0.0,0.1280840039253235,-5.7718915939331055
UGSVUZQFISKBES-UHFFFAOYSA-N,UGSVUZQFISKBES,CC(C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21,geom_drugs,True,batch3,-7.199698925018311,0.3552210628986358,2.574075937271118,3.82729172706604,2.2470486164093018,0.7513978481292725,0.9688716530799866,0.8199369311332703,0.7647058963775635,1.0,1.8994392156600952,0.0,0.0062831998802721,1.6930776834487915,0.3704764544963836,0.0110848918557167,1.0,0.0,0.0,2.0,14.0,2.0,2.0,0.0,0.176342561841011,-7.199698925018311
UGTAPLMVTQXQCM-UHFFFAOYSA-N,UGTAPLMVTQXQCM,O=[n+]1c2c(n([O-])c3cc(Cl)ccc31)CCCC2,geom_drugs,True,batch3,-5.366687297821045,0.2812384068965912,4.670957088470459,5.65751838684082,2.027153491973877,0.7531469464302063,0.6694557666778564,0.6079601049423218,0.4705882370471954,1.0,1.8596395254135127,0.0,0.0113620506599545,6.018551349639893,0.0,0.165584847331047,0.8824517726898193,0.0,0.0,0.0,10.0,1.0,0.0,0.0,0.1853598207235336,-5.366687297821045
UHBOBJVSGUYSJN-UHFFFAOYSA-N,UHBOBJVSGUYSJN,Cc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-6.252869606018066,0.4345715045928955,2.3435184955596924,3.445391893386841,2.6238582134246826,0.6805161237716675,1.0,0.8195165395736694,0.7647058963775635,0.0,2.428366184234619,0.0,0.0253442414104938,3.946850061416626,0.0,0.0291366782039403,0.4684845507144928,1.0,0.4252040982246399,6.0,15.0,4.0,0.0,0.0,0.1535729765892028,-6.252869606018066
UHQUVLUBUXSBBY-UHFFFAOYSA-N,UHQUVLUBUXSBBY,O=C(Nc1ccc(F)c(F)c1)c1cccnc1,geom_drugs,True,batch3,-5.068028450012207,0.4155623912811279,0.7604758739471436,1.597385048866272,3.2341668605804443,0.6922150254249573,1.0,1.0,0.8823529481887817,0.0,2.393650770187378,0.0,0.0,2.5592525005340576,0.0,0.0,0.509002685546875,0.0,0.0,2.0,19.0,3.0,1.0,0.0,0.1319810450077057,-5.068028450012207
UHRBDHPBCHWWAG-LJQANCHMSA-N,UHRBDHPBCHWWAG,CN1c2ccccc2C(C)(C)[C@]12C=Cc1cc(O)ccc1O2,geom_drugs,True,batch3,-7.580785751342773,0.2473923116922378,0.9062797427177428,2.48651385307312,3.092313289642334,0.985232949256897,1.0,1.0,0.9090909361839294,1.0,2.0613389015197754,0.0,0.0,7.851590633392334,0.128796100616455,0.0,0.542392909526825,0.0,0.0,11.0,32.0,2.0,2.0,0.0,0.1904794871807098,-7.580785751342773
UHRBDHPBCHWWAG-UHFFFAOYSA-N,UHRBDHPBCHWWAG,CN1c2ccccc2C(C)(C)C12C=Cc1cc(O)ccc1O2,geom_drugs,True,batch3,-7.546457767486572,0.2573923170566559,1.0221529006958008,1.0437119007110596,2.7624294757843018,0.985232949256897,1.0,1.0,0.9090909361839294,0.0,2.177126884460449,0.0,0.0,6.0652947425842285,0.7798923850059509,0.0,0.5360124707221985,0.0,0.0,12.0,31.0,2.0,3.0,0.0,0.1453777402639389,-7.546457767486572
UIARFHIUIZVHPH-UHFFFAOYSA-N,UIARFHIUIZVHPH,ONC(=Nc1ccc(Cl)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch3,-5.557602882385254,0.3141782581806183,3.0257210731506348,3.0351009368896484,1.2973880767822266,0.823025107383728,1.0,0.85518878698349,0.6666666865348816,1.0,1.9773221015930176,0.0,0.0176854096353054,5.755391597747803,0.0,0.1809813380241394,0.6227319836616516,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.1555415391921997,-5.557602882385254
UIGDVTRFYLZIMA-UHFFFAOYSA-N,UIGDVTRFYLZIMA,O=C(NCc1ccccc1F)c1ccncc1,geom_drugs,True,batch3,-6.746082782745361,0.3849336802959442,0.8337666392326355,1.279457449913025,3.0368432998657227,0.7330752611160278,1.0,1.0,0.8823529481887817,0.0,2.205878496170044,0.0,0.0,2.121954679489136,0.2864493727684021,0.0,1.0,1.0,0.250109851360321,5.0,21.0,2.0,1.0,0.0,0.191736489534378,-6.746082782745361
UJBFGXZADOGCDH-UHFFFAOYSA-N,UJBFGXZADOGCDH,O=C(Nc1cccc2ncccc12)C(Cl)(Cl)Cl,geom_drugs,True,batch3,-4.968923568725586,0.3235560655593872,3.3696417808532715,4.186282634735107,1.7640339136123655,0.7786093354225159,0.9004828929901123,0.7571350932121277,0.6470588445663452,0.0,2.380013465881348,0.0,0.0,2.482686758041382,0.0,0.0,0.6807819604873657,0.0,0.0,2.0,11.0,2.0,0.0,0.0,0.1243673339486122,-4.968923568725586
UJHBLSGKRDPGGZ-UHFFFAOYSA-N,UJHBLSGKRDPGGZ,C=CCSC1=Nc2sccc2C2=NC(=O)CN12,geom_drugs,True,batch3,-4.189526557922363,0.2992368936538696,4.531914234161377,3.751706600189209,1.2271767854690552,0.7573906779289246,0.661258339881897,0.4507078230381012,0.4117647111415863,0.0,2.344045400619507,0.0,0.0413073264062404,4.248936653137207,0.6239091753959656,0.0543860085308551,0.1619944721460342,0.0,0.0,4.0,10.0,2.0,0.0,0.0,0.1197749301791191,-4.189526557922363
UJJHDDJMKONPHZ-UHFFFAOYSA-O,UJJHDDJMKONPHZ,CC1CC2(CCCCC2)[NH2+]c2ccc3ccccc3c21,geom_drugs,True,batch3,-6.413262367248535,0.2596531510353088,0.3591344058513641,1.462610960006714,3.1529409885406494,0.969318985939026,1.0,1.0,0.949999988079071,0.0,2.2235090732574463,0.0,0.0,3.6009228229522705,0.0,0.0,0.1440661996603012,1.0,0.5276604890823364,11.0,32.0,1.0,1.0,0.0,0.2584375143051147,-6.413262367248535
UJQXZVLPQFZFJK-UHFFFAOYSA-N,UJQXZVLPQFZFJK,Cc1c2c(nc3ccccc13)CCC(C(C)(C)C)C2,geom_drugs,True,batch3,-5.721357822418213,0.2987758815288543,3.343278169631958,3.998302459716797,1.6782070398330688,0.9401290416717528,1.0,1.0,0.6315789222717285,1.0,2.0930886268615723,0.0,0.096625804901123,4.554429054260254,0.5215686559677124,0.15285125374794,1.0,0.0,0.0,10.0,28.0,1.0,0.0,0.0,0.1599969267845153,-5.721357822418213
UJRISZMDRIFQMH-UHFFFAOYSA-N,UJRISZMDRIFQMH,CNP1(NC)=NC(C(F)(F)F)=NC(C(F)(F)F)=N1,geom_drugs,True,batch3,-6.291180610656738,0.2893626987934112,4.03238582611084,3.204012155532837,2.01407527923584,0.7361720204353333,0.6212902665138245,0.2995360195636749,0.5,2.0,1.766129970550537,0.0,0.0479635521769523,3.5781478881835938,0.5615056157112122,0.049709215760231,0.2879149615764618,0.0,0.0,4.0,4.0,3.0,0.0,0.0114000001922249,0.1652816832065582,-6.291180610656738
UJRSOTQEMKMWCD-UHFFFAOYSA-N,UJRSOTQEMKMWCD,Nc1nc(-c2cc3c(cc2Cl)OCCO3)cs1,geom_drugs,True,batch3,-6.562878131866455,0.3621698915958404,1.133586049079895,2.5310070514678955,2.91662073135376,0.748931884765625,1.0,0.85518878698349,0.8823529481887817,1.0,1.7829818725585938,0.0,0.0,1.8932164907455444,0.7772625684738159,0.0,0.6012499332427979,1.0,0.6905942559242249,5.0,13.0,4.0,2.0,0.0,0.1545509994029998,-6.562878131866455
UJSHBYQGQRPVNO-LLVKDONJSA-N,UJSHBYQGQRPVNO,CC1(C)Oc2ccc3ccc(=O)oc3c2C[C@H]1O,geom_drugs,True,batch3,-5.908149242401123,0.3537543714046478,2.481673240661621,1.7441120147705078,1.82891845703125,0.7856343984603882,1.0,1.0,0.7777777910232544,0.0,2.399106740951538,0.0,0.0239115860313177,4.870339870452881,0.7065186500549316,0.0480322130024433,0.3643143475055694,1.0,0.2841047644615173,6.0,20.0,3.0,3.0,0.0,0.1871015280485153,-5.908149242401123
UJSHBYQGQRPVNO-UHFFFAOYSA-N,UJSHBYQGQRPVNO,CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O,geom_drugs,True,batch3,-5.908149242401123,0.3540625274181366,2.481673240661621,1.7441120147705078,1.82891845703125,0.7852329611778259,1.0,1.0,0.7777777910232544,0.0,2.399106740951538,0.0,0.0239115860313177,4.870339870452881,0.7065186500549316,0.0480322130024433,0.3643143475055694,1.0,0.2841047644615173,6.0,20.0,3.0,3.0,0.0,0.1871015280485153,-5.908149242401123
UJTMRWGFAMDHQD-UHFFFAOYSA-N,UJTMRWGFAMDHQD,CC1(C)CCC(=O)C=C1Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch3,-5.765456199645996,0.2947947084903717,4.856879234313965,5.072395324707031,0.7564029097557068,0.8464516401290894,0.9369677901268004,0.8495286703109741,0.5,1.0,1.5952523946762085,0.0,0.0415362901985645,4.708425521850586,0.2960951328277588,0.1467237472534179,0.913765549659729,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.4022804200649261,-5.765456199645996
UJULROCCVRBGLM-UHFFFAOYSA-N,UJULROCCVRBGLM,Cc1cc(C2CC(=O)Nc3ccccc3S2)c(C)s1,geom_drugs,True,batch3,-7.391520023345947,0.2662335038185119,0.9353066682815552,1.6366580724716189,3.0862245559692383,0.9023368954658508,1.0,1.0,0.8947368264198303,1.0,2.0494399070739746,0.0,0.0,1.841286540031433,0.5127882361412048,0.0,1.0,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.2290975153446197,-7.391520023345947
UJVLROJREVNNDO-UHFFFAOYSA-N,UJVLROJREVNNDO,CC1(C)CSC(=S)N1S(=O)(=O)c1ccccc1,geom_drugs,True,batch3,-3.933295488357544,0.2359941750764846,4.590111255645752,4.379269599914551,0.6531527042388916,0.8399139642715454,0.7213426828384399,0.5722878575325012,0.4705882370471954,0.0,2.385741710662842,0.0,0.0,5.57909631729126,0.1892299205064773,0.0,0.6466601490974426,0.0,0.0,4.0,11.0,1.0,0.0,0.0,0.2928724884986877,-3.933295488357544
UJZAGOWJNGCRRQ-UHFFFAOYSA-N,UJZAGOWJNGCRRQ,CCc1nc2ccccc2n1CC1CC1(Cl)Cl,geom_drugs,True,batch3,-4.857038021087647,0.3627757430076599,3.323516845703125,2.696077346801758,2.407951593399048,0.8323153853416443,0.9684513211250304,0.8195165395736694,0.6470588445663452,1.0,1.950011968612671,0.0,0.1564099937677383,3.3412368297576904,0.5489808917045593,0.1571919471025467,0.3407698273658752,0.0,0.0,2.0,15.0,2.0,0.0,0.0,0.1261291801929474,-4.857038021087647
UJZFSTLTDOXCIJ-UHFFFAOYSA-N,UJZFSTLTDOXCIJ,O=C1CCCc2c1nc(-c1ccccc1F)n2O,geom_drugs,True,batch3,-6.492842674255371,0.4407194852828979,3.269230842590332,4.13784122467041,2.0574653148651123,0.746724009513855,0.9805635213851928,0.7457547783851624,0.6666666865348816,1.0,1.8426764011383057,0.0,0.1813857108354568,3.018831253051758,0.7381598949432373,0.1828802078962326,1.0,0.0,0.0,5.0,14.0,4.0,1.0,0.0,0.1331749409437179,-6.492842674255371
UKEFQPMJYGFDRU-UHFFFAOYSA-N,UKEFQPMJYGFDRU,C#CCN1c2ccccc2Sc2cccnc21,geom_drugs,True,batch3,-2.853146314620972,0.2250133007764816,5.4393720626831055,4.773691654205322,0.7334455847740173,0.7531182765960693,0.4084295630455017,0.3469339311122894,0.294117659330368,1.0,2.0074307918548584,0.0,0.0313804224133491,5.573303699493408,0.489351361989975,0.1282943189144134,0.2296956181526184,0.0,0.0,3.0,6.0,1.0,0.0,0.0,0.1185101568698883,-2.853146314620972
UKHWNMKXRMDKND-UHFFFAOYSA-N,UKHWNMKXRMDKND,O=C(NC(=S)N1CCc2ccccc21)C1CCC1,geom_drugs,True,batch3,-4.507187843322754,0.2767412364482879,4.017638206481934,4.110324382781982,1.442915916442871,0.8541648983955383,0.9165774583816528,0.6241747736930847,0.5555555820465088,0.0,2.305763959884644,0.0,0.0,2.8388798236846924,0.6450358629226685,0.0,1.0,0.0,0.0,7.0,13.0,3.0,2.0,0.0,0.243641197681427,-4.507187843322754
UKKVANDFEBKGCK-LCYFTJDESA-N,UKKVANDFEBKGCK,OC1/C(=C/c2ccccc2F)N2CCC1CC2,geom_drugs,True,batch3,-7.132277965545654,0.3397373557090759,2.5725173950195312,3.861610174179077,2.3382270336151123,0.7769462466239929,1.0,0.9698926210403442,0.7058823704719543,1.0,1.830192804336548,0.0,0.0,5.807348251342773,0.0,0.0,0.6290873885154724,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.1769523173570633,-7.132277965545654
UKMDJLMJZDIWJN-UHFFFAOYSA-N,UKMDJLMJZDIWJN,S=C(Nc1ccccc1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch3,-3.2458748817443848,0.2120177000761032,5.209348678588867,5.189490795135498,0.6379262804985046,0.8539354801177979,0.657189667224884,0.39475217461586,0.4444444477558136,0.0,2.2614622116088867,0.0,0.0,3.275678873062134,0.497953712940216,0.0,0.8898041844367981,0.0,0.0,2.0,6.0,2.0,2.0,0.0,0.3636745512485504,-3.2458748817443848
UKQLOESSYYMPCG-UHFFFAOYSA-N,UKQLOESSYYMPCG,S=C(Nc1cccnc1)Nc1ccccc1Br,geom_drugs,True,batch3,-4.800867080688477,0.2886011302471161,3.378472805023194,4.282727241516113,2.2762067317962646,0.8016344308853149,0.870277464389801,0.5463443398475647,0.5882353186607361,1.0,1.96911096572876,0.0,0.0,3.9897444248199454,0.3160268068313598,0.0,1.0,0.0,0.0,5.0,10.0,3.0,2.0,0.0,0.2486416697502136,-4.800867080688477
UKQQSEKHHQHVQH-UHFFFAOYSA-O,UKQQSEKHHQHVQH,CC[NH+](CC)CCn1c(C)nc2ccccc21,geom_drugs,True,batch3,-6.19911527633667,0.3040206432342529,2.727286577224731,2.135620594024658,2.761620283126831,0.8635125160217285,1.0,0.9970521926879884,0.7058823704719543,1.0,2.035310745239258,0.0,0.0472811944782733,5.139572620391846,0.4122325479984283,0.1210977733135223,0.7348567247390747,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.1427047401666641,-6.19911527633667
UKRXBEYPBBEKBK-FMIVXFBMSA-N,UKRXBEYPBBEKBK,O=C1NC(c2ccccc2)=N/C1=C/c1ccco1,geom_drugs,True,batch3,-6.057867527008057,0.3724713325500488,1.3686585426330566,1.1525518894195557,2.413604736328125,0.7485591173171997,1.0,0.9410965442657472,0.8333333134651184,0.0,2.12296724319458,0.0,0.0,2.24399471282959,0.0576974898576736,0.0,0.3930834531784057,1.0,0.3802286088466644,7.0,16.0,4.0,1.0,0.0,0.12633016705513,-6.057867527008057
UKXGFVBMECMNFZ-UHFFFAOYSA-N,UKXGFVBMECMNFZ,Cc1ccc(OC(=S)Nc2ccc(F)cc2)cc1,geom_drugs,True,batch3,-3.647583723068237,0.3219757080078125,1.864494562149048,3.483774185180664,2.3487277030944824,0.8144516348838806,1.0,0.94516521692276,0.7222222089767456,0.0,2.1780664920806885,0.0,0.0,3.4094254970550537,0.3707985579967499,0.0,1.0,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.1620764434337616,-3.647583723068237
ULAVWAAWEACZJD-UHFFFAOYSA-N,ULAVWAAWEACZJD,O=C1CC(c2cc(F)ccc2F)c2cc3c(cc2N1)CCC3,geom_drugs,True,batch3,-6.319869041442871,0.2581291198730469,3.5850038528442383,4.4647746086120605,1.7454408407211304,0.9286881685256958,1.0,1.0,0.6363636255264282,1.0,2.07166075706482,0.0,0.0,5.018789291381836,0.4222919046878814,0.0,0.8275341391563416,0.0,0.0,7.0,21.0,1.0,1.0,0.0,0.1541478782892227,-6.319869041442871
ULAZSTNKHZVAKT-MHWRWJLKSA-N,ULAZSTNKHZVAKT,C/C(=N\Nc1cccc(Cl)c1)c1ccncc1,geom_drugs,True,batch3,-5.34349250793457,0.3447155356407165,1.6494688987731934,2.875449180603028,2.914904832839966,0.7833978533744812,1.0,0.9711086750030518,0.7647058963775635,0.0,2.383582353591919,0.0,0.0,2.3990297317504883,0.7566169500350952,0.0,1.0,0.0,0.0,6.0,19.0,3.0,0.0,0.0,0.2358902245759964,-5.34349250793457
ULFCFIQMVBSMFC-UHFFFAOYSA-N,ULFCFIQMVBSMFC,Cc1ccc2[nH]c(=O)c(CC=C(Cl)Cl)c(C)c2c1,geom_drugs,True,batch3,-5.282003879547119,0.2792871594429016,4.485684871673584,4.844140529632568,1.2182081937789917,0.8608171939849854,0.9807174205780028,0.8932783007621765,0.6111111044883728,1.0,1.822479486465454,0.0,0.0,4.90562105178833,0.4486422538757324,0.0,0.7159116864204407,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1212266013026237,-5.282003879547119
ULILTJWAJZIROM-UHFFFAOYSA-N,ULILTJWAJZIROM,S=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,geom_drugs,True,batch3,-4.838643550872803,0.2385607808828354,3.964759111404419,3.214909076690674,1.393873929977417,0.8625376224517822,0.7813069820404053,0.7198113203048706,0.4736842215061188,0.0,2.256010055541992,0.0,0.0,6.670470714569092,0.2644092440605163,0.0,0.1076870709657669,0.0,0.0,4.0,13.0,1.0,0.0,0.0,0.1301499009132385,-4.838643550872803
ULRCJDZFIIRZIM-UHFFFAOYSA-N,ULRCJDZFIIRZIM,CCc1cc2c3c(c(=O)oc2cc1O)CCCC3,geom_drugs,True,batch3,-5.469460964202881,0.3246230483055115,3.568502187728882,4.24808931350708,1.6616796255111694,0.8124157786369324,1.0,0.94516521692276,0.6666666865348816,0.0,2.352793455123902,0.0,0.0027641165070235,6.135979652404785,0.218974307179451,0.0476967096328735,0.8085191249847412,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1255459785461425,-5.469460964202881
UMHAKQRJJKMJOY-UHFFFAOYSA-N,UMHAKQRJJKMJOY,c1ccc2c(CCNC3=NCCC3)c[nH]c2c1,geom_drugs,True,batch3,-6.212738513946533,0.3859339654445648,1.2199465036392212,1.5201053619384766,3.1080968379974365,0.7944372892379761,1.0,1.0,0.8235294222831726,0.0,2.469442367553711,0.0,0.1102290675044059,4.412398338317871,0.3187931180000305,0.1591803729534149,0.4762816429138183,0.0,0.0,9.0,21.0,2.0,1.0,0.0,0.1448678523302078,-6.212738513946533
UMUUHYNCVCOFSC-UHFFFAOYSA-N,UMUUHYNCVCOFSC,CN1CN(C)C(c2ccncc2)=C1c1ccncc1,geom_drugs,True,batch3,-3.952083110809326,0.1958067119121551,5.449923038482666,5.574562072753906,0.7085014581680298,0.8573763370513916,0.5600217580795288,0.47258260846138,0.3157894611358642,0.0,2.30642032623291,0.0,0.0220237784087657,5.549617767333984,0.0257723201066255,0.1751155108213424,0.4546758234500885,0.0,0.0,0.0,9.0,1.0,1.0,0.0,0.1919628083705902,-3.952083110809326
UMVKXFHKMGJHBA-UHFFFAOYSA-O,UMVKXFHKMGJHBA,Cc1ccc(C(=O)C2C[NH+]3CCC2CC3)cc1,geom_drugs,True,batch3,-6.6469926834106445,0.3651925921440124,0.5397694706916809,1.6290528774261477,3.298053026199341,0.825892448425293,1.0,1.0,1.0,1.0,2.069200277328491,0.0,0.1352002918720245,3.863715887069702,0.3527466356754303,0.1509407013654709,0.4353571236133575,0.0,0.0,9.0,29.0,2.0,1.0,0.0,0.1648892611265182,-6.6469926834106445
UMWJJFZQCQXIID-UHFFFAOYSA-N,UMWJJFZQCQXIID,CC(C)NC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch3,-4.314530849456787,0.2325287759304046,4.404064178466797,4.435693264007568,0.8468011617660522,0.903799295425415,0.8672278523445129,0.7238799929618835,0.449999988079071,1.0,2.0754733085632324,0.0,0.0,3.964835405349731,0.2956167757511139,0.0,0.2159508466720581,0.0,0.0,2.0,15.0,2.0,2.0,0.0,0.1413542777299881,-4.314530849456787
UMXIDEVTGDCGKH-UHFFFAOYSA-O,UMXIDEVTGDCGKH,Cc1ccccc1C(=O)OC1CC[NH+](C)CC1,geom_drugs,True,batch3,-6.252326011657715,0.3302608132362366,0.5495104789733887,1.7026333808898926,3.2163174152374268,0.8349820971488953,1.0,1.0,0.9411764740943908,0.0,2.30941128730774,0.0,0.0480638034641742,1.740914821624756,0.6358839869499207,0.0818396434187889,1.0,0.0,0.0,6.0,26.0,3.0,2.0,0.0,0.2134318798780441,-6.252326011657715
UNCFPZOPFPIYJP-UHFFFAOYSA-N,UNCFPZOPFPIYJP,CCC(=O)N1CC(C)C(=O)Nc2ccccc21,geom_drugs,True,batch3,-4.842363357543945,0.256989985704422,4.438276290893555,4.78433895111084,1.2151001691818235,0.7854050397872925,0.6952791213989258,0.5463443398475647,0.4705882370471954,1.0,1.93591058254242,0.0,0.0,5.968540191650391,0.2675348222255707,0.0,0.1861180067062378,0.0,0.0,5.0,10.0,2.0,1.0,0.0,0.3374607563018799,-4.842363357543945
UNEXVUSOKODKFJ-UHFFFAOYSA-N,UNEXVUSOKODKFJ,CC(=O)N1CCN=C1SCc1ccccc1F,geom_drugs,True,batch3,-5.959370136260986,0.3441015183925628,1.7523236274719238,3.122969150543213,2.698516607284546,0.7849462628364563,1.0,0.9698926210403442,0.8235294222831726,1.0,2.026096105575561,0.0,0.0235085692256689,4.810365200042725,0.2343344539403915,0.0899119898676872,1.0,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.1489192843437194,-5.959370136260986
UNMCBCZIHXWFEM-UHFFFAOYSA-O,UNMCBCZIHXWFEM,CCN(CC)C(=N)[NH+]1c2ccccc2CCC1C,geom_drugs,True,batch3,-4.701016902923584,0.254164308309555,2.912552118301392,3.7184536457061768,1.9382270574569704,0.9172759652137756,1.0,1.0,0.7777777910232544,2.0,2.0380656719207764,0.0,0.0062403879128396,5.028165817260742,0.1791628301143646,0.0287816263735294,0.6774066686630249,0.0,0.0,9.0,21.0,2.0,0.0,0.0,0.2466613948345184,-4.701016902923584
UOAGYEZXITWNMO-UHFFFAOYSA-N,UOAGYEZXITWNMO,O=C(NCc1cccnc1)c1cccc(F)c1,geom_drugs,True,batch3,-5.854551792144775,0.3838340938091278,1.6544065475463867,3.051365852355957,2.787805318832397,0.7344515919685364,1.0,0.94516521692276,0.7647058963775635,0.0,2.1638011932373047,0.0,0.0,3.1778459548950195,0.0,0.0,0.6666354537010193,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.1482399255037307,-5.854551792144775
UOHFTWVIBUTJCG-UHFFFAOYSA-N,UOHFTWVIBUTJCG,O=C(c1ccccc1F)N1CCN=C1c1ccccc1,geom_drugs,True,batch3,-6.083041191101074,0.3449913263320923,2.6686830520629883,2.382222890853882,2.925147771835327,0.8567455410957336,1.0,0.9439491033554076,0.699999988079071,0.0,2.311973571777344,0.0,0.1083750948309898,3.160362720489502,0.535519540309906,0.1084176748991012,0.1776162236928939,0.0,0.0,5.0,16.0,3.0,0.0,0.0,0.1346244215965271,-6.083041191101074
UOPHZIRDFPECOW-UHFFFAOYSA-N,UOPHZIRDFPECOW,COc1ccc(C2NCCc3[nH]cnc32)cc1,geom_drugs,True,batch3,-6.183771133422852,0.361002504825592,2.766111135482788,2.381474018096924,2.4769179821014404,0.7651612758636475,1.0,0.8714034557342529,0.7058823704719543,2.0,1.7344802618026731,0.0,0.0487039387226104,4.582581043243408,0.2370582967996597,0.1570854038000106,0.2817643284797668,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.0907501652836799,-6.183771133422852
UORZCPZFZNBVDZ-UHFFFAOYSA-N,UORZCPZFZNBVDZ,Cc1ccc2c(c1C)NC(C(=O)O)C1CC=CC21,geom_drugs,True,batch3,-5.541409492492676,0.3150772154331207,3.3217761516571045,4.056151390075684,1.7074135541915894,0.8247742056846619,1.0,1.0,0.6666666865348816,0.0,2.14449143409729,0.0,0.0,4.191055774688721,0.3793058097362518,0.0,1.0,0.0,0.0,5.0,21.0,1.0,3.0,0.0,0.2258408218622207,-5.541409492492676
UOTOTPWWIZZLIP-UHFFFAOYSA-N,UOTOTPWWIZZLIP,CC(C)=NNC1=NC(C)(C)Cc2ccccc21,geom_drugs,True,batch3,-4.670280456542969,0.2443430423736572,4.378400802612305,3.4125587940216064,1.4534834623336792,0.8317705988883972,0.7348999977111816,0.5244695544242859,0.4705882370471954,0.0,2.1352639198303223,0.0,0.0,3.635996580123901,0.61065274477005,0.0,0.3896230459213257,0.0,0.0,4.0,11.0,3.0,1.0,0.0,0.1329091787338256,-4.670280456542969
UOWFXMAQUZQNHW-UHFFFAOYSA-O,UOWFXMAQUZQNHW,C=CC[n+]1c(C)csc1Nc1cccc(Br)c1,geom_drugs,True,batch3,-5.456509113311768,0.3486747145652771,1.6402132511138916,3.100548028945923,2.654073715209961,0.8497777581214905,1.0,1.0,0.8823529481887817,0.0,2.230977773666382,0.0,0.1081800684332847,3.1496682167053223,0.584721028804779,0.1082486063241958,1.0,0.0,0.0,8.0,21.0,2.0,0.0,0.0,0.2718782722949981,-5.456509113311768
UOWZVOLMDUJRJP-UHFFFAOYSA-N,UOWZVOLMDUJRJP,CCCCc1c(C)c2cc(C)ccc2[nH]c1=O,geom_drugs,True,batch3,-6.277536392211914,0.3107793033123016,1.7540791034698486,3.2334208488464355,2.519014358520508,0.8315125703811646,1.0,1.0,0.8235294222831726,0.0,2.1832993030548096,0.0,0.0,3.637371301651001,0.0,0.0,0.3412216007709503,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.1811300367116928,-6.277536392211914
UPBVCVUSEFDVOW-UHFFFAOYSA-N,UPBVCVUSEFDVOW,CN1CCN(c2ncnc3c2cnn3C)CC1,geom_drugs,True,batch3,-6.611241340637207,0.3594530820846557,1.4598060846328735,2.909252882003784,2.7950243949890137,0.7706953287124634,1.0,1.0,0.9411764740943908,0.0,2.123623847961426,0.0,0.0106248715892434,5.919075965881348,0.2778584659099579,0.1349208801984787,0.390085220336914,0.0,0.0,3.0,21.0,6.0,1.0,0.0,0.1665789633989334,-6.611241340637207
UPCHRJACJGZIOU-UHFFFAOYSA-N,UPCHRJACJGZIOU,CNC(=O)c1c2c(nc3ccc(Br)cc13)CCCC2,geom_drugs,True,batch3,-3.158428907394409,0.1401926875114441,5.738892555236816,5.197821140289307,-0.0783006101846695,0.8845304846763611,0.4684069752693176,0.3250591158866882,0.2631579041481018,1.0,2.095947027206421,0.0,0.0,3.893965244293213,0.4271281361579895,0.0,0.5445340871810913,0.0,0.0,3.0,7.0,2.0,1.0,0.0,0.1304537206888198,-3.158428907394409
UPHAIQRWKAVTEH-UHFFFAOYSA-N,UPHAIQRWKAVTEH,c1ccn2cc(C34CC5CC(CC(C5)C3)C4)nc2c1,geom_drugs,True,batch3,-7.582018852233887,0.3487099707126617,2.6782066822052,3.3821847438812256,1.921887993812561,0.8726881742477417,1.0,1.0,0.7368420958518982,1.0,1.7086347341537476,0.0,0.1564283818006515,2.611671209335327,0.7859625816345215,0.1705674678087234,1.0,0.0,0.0,10.0,29.0,1.0,0.0,0.0,0.1570802181959152,-7.582018852233887
UPLBRSHRZGEKMR-UHFFFAOYSA-N,UPLBRSHRZGEKMR,CSc1ccccc1NC(=O)c1ccc(C)o1,geom_drugs,True,batch3,-6.062887668609619,0.3398237824440002,0.4111633896827698,2.076603651046753,3.085978984832764,0.7897921204566956,1.0,1.0,1.0,0.0,2.2872543334960938,0.0,0.0,2.8944361209869385,0.639566957950592,0.0,0.8157903552055359,0.0,0.0,2.0,22.0,3.0,2.0,0.0,0.3549410104751587,-6.062887668609619
UPRFTXAQTMXIMC-ZLIFDBKOSA-N,UPRFTXAQTMXIMC,Cc1cc(C)c2c(c1)N[C@H](c1cccs1)[C@@H]1CCO[C@H]21,geom_drugs,True,batch3,-5.527979373931885,0.2648423314094543,3.921077966690064,4.6985063552856445,1.6185458898544312,0.9421074986457824,1.0,0.94516521692276,0.6000000238418579,0.0,2.1098132133483887,0.0,0.0,4.168004989624023,0.4008337259292602,0.0,1.0,0.0,0.0,2.0,18.0,1.0,1.0,0.0,0.1840958446264267,-5.527979373931885
UPTBRUAMGQXASI-UHFFFAOYSA-N,UPTBRUAMGQXASI,C=C1c2cc(C)ccc2NC(=O)N1c1ccc(C)cc1,geom_drugs,True,batch3,-7.857179641723633,0.2921077013015747,0.8028412461280823,1.3691116571426392,3.126676559448242,0.8920716643333435,1.0,1.0,0.8500000238418579,0.0,2.110468626022339,0.0,0.0268103070557117,1.826109409332276,0.4711649119853973,0.042977649718523,0.7074119448661804,0.0,0.0,3.0,23.0,3.0,1.0,0.0,0.1966723352670669,-7.857179641723633
UPUCMBYGXHVCQK-UHFFFAOYSA-N,UPUCMBYGXHVCQK,Oc1c(Br)cc(Br)cc1C=Nc1cccnc1,geom_drugs,True,batch3,-4.310356140136719,0.301672875881195,3.014385461807251,3.883379220962525,2.0368428230285645,0.7935484051704407,0.8987113237380981,0.7198113203048706,0.6470588445663452,1.0,1.8042198419570925,0.0,0.0,3.0197741985321045,0.7475820183753967,0.0,1.0,0.0,0.0,1.0,12.0,3.0,1.0,0.0,0.1343211978673935,-4.310356140136719
UPVIUVCOQWTCOP-UHFFFAOYSA-N,UPVIUVCOQWTCOP,Cc1nc2ccc(Br)cc2c2c1CC(CBr)O2,geom_drugs,True,batch3,-5.191494464874268,0.3214585483074188,2.8317246437072754,3.743383646011353,2.059168577194214,0.8174623847007751,0.9880121350288392,0.8446642756462097,0.7058823704719543,1.0,1.766875982284546,0.0,0.0322887971997261,5.075962066650391,0.1133426949381828,0.1556602418422699,0.5117645263671875,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1474929898977279,-5.191494464874268
UQBAZSZCNIKUNS-UHFFFAOYSA-N,UQBAZSZCNIKUNS,OC1(c2ccccn2)COc2ccccc2O1,geom_drugs,True,batch3,-6.280610084533691,0.3975948989391327,0.5555671453475952,2.1398847103118896,3.13062071800232,0.7169318795204163,1.0,1.0,0.9411764740943908,0.0,2.3756871223449707,0.0,0.0,2.8328425884246826,0.0,0.0,0.6151026487350464,0.0,0.0,3.0,19.0,4.0,3.0,0.0,0.0711889937520027,-6.280610084533691
URDWMTGNEJJEPK-UHFFFAOYSA-N,URDWMTGNEJJEPK,O=C1Nc2ccccc2C12Nc1ccccc1S2,geom_drugs,True,batch3,-7.72083854675293,0.3489479720592499,0.6803176403045654,2.261456251144409,3.127765893936157,0.765333354473114,1.0,1.0,1.0,1.0,1.9928057193756104,0.0,0.0,2.272383689880371,0.2327292561531067,0.0,0.620316743850708,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.3009021282196045,-7.72083854675293
URELBAFVGJASQK-UHFFFAOYSA-N,URELBAFVGJASQK,O=C1CC(c2cccnc2)=NN1c1ccccc1,geom_drugs,True,batch3,-5.179844379425049,0.3426594138145447,2.67607045173645,3.906391143798828,2.5531198978424072,0.7607741951942444,0.9602069854736328,0.7198113203048706,0.6666666865348816,1.0,1.9279330968856807,0.0,0.0,4.55031681060791,0.525297999382019,0.0,1.0,0.0,0.0,5.0,12.0,4.0,1.0,0.0,0.1551753580570221,-5.179844379425049
URMFEDCVPQQNFI-UHFFFAOYSA-N,URMFEDCVPQQNFI,CCC(O)c1c(-c2ccccc2)nn(C)c1Cl,geom_drugs,True,batch3,-5.82152271270752,0.3012605309486389,3.274464130401612,4.121438503265381,1.817850470542908,0.8135914206504822,0.9547739028930664,0.8932783007621765,0.6470588445663452,1.0,1.9087049961090088,0.0,0.0,3.6062514781951904,0.736588716506958,0.0,1.0,1.0,0.2513271272182464,4.0,16.0,1.0,1.0,0.0,0.127360388636589,-5.82152271270752
URUHUZHYVIXOGC-UHFFFAOYSA-N,URUHUZHYVIXOGC,CC(C)c1ccc2[nH]c3c(c2c1)CCCC3=O,geom_drugs,True,batch3,-6.706855773925781,0.3256474435329437,1.690724492073059,3.079904317855835,2.6874442100524902,0.7953548431396484,1.0,1.0,0.8235294222831726,1.0,2.022429943084717,0.0,0.0,5.578551292419434,0.236351877450943,0.0,0.5797784924507141,0.0,0.0,7.0,26.0,1.0,1.0,0.0,0.1516004651784896,-6.706855773925781
USBYODDZDLQESC-UHFFFAOYSA-N,USBYODDZDLQESC,CCOc1c2c(nc3ccc(Cl)cc13)CCC2,geom_drugs,True,batch3,-3.840773105621338,0.3151029348373413,5.700541973114014,5.0654296875,-0.3339819014072418,0.7878136038780212,0.6856704354286194,0.598231315612793,0.4117647111415863,1.0,1.8212257623672483,0.0,0.1385729908943176,4.10176944732666,0.620516836643219,0.1698123663663864,1.0,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1467657834291458,-3.840773105621338
USDRRALDGLJWSM-UHFFFAOYSA-N,USDRRALDGLJWSM,Fc1ccc(NC(=S)NCc2ccccc2)cc1,geom_drugs,True,batch3,-5.735081195831299,0.3156377673149109,2.17817497253418,3.727647304534912,2.4464261531829834,0.8239139914512634,1.0,0.94516521692276,0.7222222089767456,0.0,2.173445463180542,0.0,0.0,3.548149824142456,0.0,0.0,0.6815957427024841,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.2210735231637954,-5.735081195831299
USJCYQCAAYGKSW-UHFFFAOYSA-N,USJCYQCAAYGKSW,Oc1ccc2c(c1)C1CCCC1(N1CCOCC1)O2,geom_drugs,True,batch3,-5.286760330200195,0.2920446693897247,3.323139905929565,3.0174357891082764,2.9790380001068115,0.8649175763130188,1.0,1.0,0.6842105388641357,0.0,2.3462185859680176,0.0,0.0,4.015426635742188,0.2456290125846862,0.0,0.8698957562446594,0.0,0.0,8.0,19.0,2.0,2.0,0.0,0.1513439565896988,-5.286760330200195
USSDECOBBGWOKB-UHFFFAOYSA-N,USSDECOBBGWOKB,CC(=O)c1c(C)n([O-])c2cc(F)c(F)cc2[n+]1=O,geom_drugs,True,batch3,-6.541957855224609,0.4134103059768677,2.0776588916778564,1.829195737838745,2.6887567043304443,0.7281147241592407,1.0,0.94516521692276,0.8333333134651184,0.0,2.2527709007263184,0.0,0.0545224584639072,2.044686079025269,0.3124778270721435,0.0761191770434379,0.9985557794570924,1.0,0.3283299505710602,8.0,18.0,5.0,1.0,0.1338333338499069,0.3769817352294922,-6.541957855224609
USYRQXDHKXGTCK-UHFFFAOYSA-N,USYRQXDHKXGTCK,Cc1cc(N2CCCCC2)nc2ccccc12,geom_drugs,True,batch3,-5.731698989868164,0.3828221261501312,3.3184728622436523,2.453373908996582,1.4568936824798584,0.8034121990203857,1.0,1.0,0.7058823704719543,0.0,2.1006011962890625,0.0,0.1179482638835907,2.5930821895599365,0.8288179039955139,0.1293256133794784,0.9585853815078736,0.0,0.0,5.0,21.0,2.0,0.0,0.0,0.1299464851617813,-5.731698989868164
USZCOHZCBBWVJT-UHFFFAOYSA-N,USZCOHZCBBWVJT,Cc1ccc(O)c(C2=NCCNC(C(F)(F)F)=C2)c1,geom_drugs,True,batch3,-5.692483901977539,0.3146589696407318,3.828244209289551,3.621982097625733,0.9976467490196228,0.8084301352500916,0.9888078570365906,0.8454599976539612,0.5789473652839661,1.0,1.720738410949707,0.0,0.0028689613100141,5.317380905151367,0.6720579862594604,0.0088002076372504,0.7783578038215637,0.0,0.0,5.0,16.0,2.0,2.0,0.0,0.1486845463514328,-5.692483901977539
UTGKVWWQUXHNRC-UHFFFAOYSA-N,UTGKVWWQUXHNRC,O=C(Nc1ccc2c(c1)CCC2)c1ccccc1F,geom_drugs,True,batch3,-5.713071823120117,0.306521326303482,2.932098150253296,3.38167691230774,1.4490503072738647,0.8225663304328918,1.0,1.0,0.6842105388641357,1.0,2.0702099800109863,0.0,0.0,4.51354455947876,0.3567643165588379,0.0,0.2632704973220825,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1215948686003685,-5.713071823120117
UTHNFHSSGMLTGI-UHFFFAOYSA-N,UTHNFHSSGMLTGI,Cc1ccc(NC(=O)c2ccoc2C)cc1C,geom_drugs,True,batch3,-5.421706676483154,0.3354469835758209,2.765296459197998,3.496975898742676,1.6385600566864014,0.7824516296386719,1.0,0.9711086750030518,0.7058823704719543,1.0,2.0762581825256348,0.0,0.0,4.355323791503906,0.3450112640857696,0.0,0.3253426551818847,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1413906812667846,-5.421706676483154
UTJRGNCYPLAFDJ-UHFFFAOYSA-N,UTJRGNCYPLAFDJ,CCC1(C)Cc2ccccc2-c2nc[nH]c(=O)c21,geom_drugs,True,batch3,-4.462291240692139,0.2580411434173584,4.464645385742188,5.145186424255371,1.6244127750396729,0.8149964213371277,0.7457547783851624,0.7457547783851624,0.4444444477558136,0.0,2.159005641937256,0.0,0.0,6.859984874725342,0.273480087518692,0.0,0.5952803492546082,0.0,0.0,1.0,14.0,0.0,0.0,0.0,0.1546800136566162,-4.462291240692139
UTNLDPQWWKQSMY-UHFFFAOYSA-N,UTNLDPQWWKQSMY,O=C(NC1=NCCS1)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch3,-4.977243900299072,0.3636065721511841,2.857290983200073,1.8853816986083984,1.915774941444397,0.7603727579116821,1.0,0.8195165395736694,0.7222222089767456,0.0,2.4394938945770264,0.0,0.001501869293861,6.11854887008667,0.7282680869102478,0.0126314871013164,0.2441225498914718,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.0782597437500953,-4.977243900299072
UTWVWFQRBRRSBQ-UHFFFAOYSA-N,UTWVWFQRBRRSBQ,Cc1ccc(O)c(C2=NOC(O)(C(F)(F)F)C2)c1,geom_drugs,True,batch3,-7.062563419342041,0.3757712244987488,1.3519595861434937,1.512357473373413,2.7186484336853027,0.7347383499145508,1.0,0.9674603939056396,0.9444444179534912,1.0,1.9777565002441408,0.0,0.0048144096508622,3.193135023117065,0.0,0.0096289329230785,0.0767329484224319,0.0,0.0,2.0,16.0,4.0,3.0,0.0341666676104068,0.248675987124443,-7.062563419342041
UUDIMGZYVHTDFS-UHFFFAOYSA-N,UUDIMGZYVHTDFS,COC1CCCCC1Nc1cc(C)ccc1C,geom_drugs,True,batch3,-4.939733028411865,0.2875634431838989,2.975694179534912,3.661967039108277,1.6030194759368896,0.8743225932121277,1.0,1.0,0.6470588445663452,0.0,2.326380491256714,0.0,0.0,4.616761684417725,0.0,0.0,0.3659940063953399,0.0,0.0,11.0,22.0,2.0,1.0,0.0,0.1599118113517761,-4.939733028411865
UUJOZBHIVVREQK-UHFFFAOYSA-N,UUJOZBHIVVREQK,CN(N)c1nc(C(F)(F)F)nc2ccccc12,geom_drugs,True,batch3,-6.119340419769287,0.290790855884552,4.198628902435303,4.5208420753479,1.3294998407363892,0.6947957277297974,0.570050835609436,0.4470595121383667,0.529411792755127,2.0,1.6434284448623655,0.0,0.009959696792066,2.704488754272461,0.0,0.0105902040377259,0.5031580328941345,1.0,0.9881867170333862,3.0,7.0,2.0,0.0,0.0,0.1948190033435821,-6.119340419769287
UUNAOPBEACPWBU-UHFFFAOYSA-N,UUNAOPBEACPWBU,CC(=O)c1cccc(NC(=S)N2CCCC2)c1,geom_drugs,True,batch3,-4.729030132293701,0.2879696488380432,4.357321262359619,5.114154815673828,1.4319343566894531,0.8238279819488525,0.8891026377677917,0.7716982960700989,0.5882353186607361,0.0,2.1258130073547363,0.0,0.0,6.5871405601501465,0.2163265943527221,0.0,0.6985610723495483,0.0,0.0,2.0,15.0,2.0,0.0,0.0,0.2148017436265945,-4.729030132293701
UVCOILFBWYKHHB-UHFFFAOYSA-N,UVCOILFBWYKHHB,O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1,geom_drugs,True,batch3,-5.184433460235596,0.2778901159763336,3.5585646629333496,2.853837013244629,1.6409846544265747,0.8471684455871582,0.9057395458221436,0.8442438840866089,0.550000011920929,0.0,2.231144666671753,0.0,0.0,5.624495506286621,0.3651860654354095,0.0,0.3271701335906982,0.0,0.0,4.0,15.0,1.0,0.0,0.0,0.3932054042816162,-5.184433460235596
UVDJBLSYIHUCDI-UHFFFAOYSA-O,UVDJBLSYIHUCDI,CN1CC[NH+](CC(=O)c2ccccc2F)CC1,geom_drugs,True,batch3,-6.393986225128174,0.3456788659095764,0.3083342909812927,1.6563606262207031,3.359952211380005,0.809892475605011,1.0,1.0,0.9411764740943908,0.0,2.262253761291504,0.0,0.0456473045051097,4.454721927642822,0.2735076248645782,0.1353242099285125,0.4918354749679565,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.2203263044357299,-6.393986225128174
UVEPGFNBMMUMQG-UHFFFAOYSA-N,UVEPGFNBMMUMQG,CCCC1CCC2(C)C3=C(CCC3)CC[N+]2(C)C1,geom_drugs,True,batch3,-6.655128002166748,0.2579655647277832,0.427727073431015,1.911449313163757,3.286048173904419,0.980845868587494,1.0,1.0,0.9444444179534912,0.0,2.25658917427063,0.0,0.0,1.6638468503952026,0.2907043099403381,0.0,0.7598825097084045,0.0,0.0,13.0,41.0,1.0,1.0,0.0,0.1762624531984329,-6.655128002166748
UVEZFZYRAYSXIF-YEONBDNTSA-N,UVEZFZYRAYSXIF,CC1=CC(C)[C@@H]2COC(c3ccc(O)cc3)[C@H]1C2C,geom_drugs,True,batch3,-5.176638603210449,0.2693047821521759,3.095433473587036,4.334609031677246,2.2768282890319824,0.9243584275245668,1.0,1.0,0.7368420958518982,0.0,2.1079890727996826,0.0,0.0,1.5666507482528689,0.959090769290924,0.0,0.4887787103652954,1.0,0.7161109447479248,7.0,24.0,2.0,2.0,0.0,0.1560849398374557,-5.176638603210449
UVJQBFKOJFADGF-UHFFFAOYSA-N,UVJQBFKOJFADGF,C=CCNC(=O)c1cc(=O)c2ccccc2o1,geom_drugs,True,batch3,-4.371697425842285,0.3711636364459991,3.296703338623047,4.39697790145874,2.178379774093628,0.7331039309501648,0.94501131772995,0.7457547783851624,0.6470588445663452,0.0,2.3209266662597656,0.0,0.0,3.316807508468628,0.0,0.0,0.5612895488739014,0.0,0.0,5.0,14.0,3.0,1.0,0.0,0.1269777864217758,-4.371697425842285
UVOMBYOROZTSKL-UHFFFAOYSA-N,UVOMBYOROZTSKL,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1,geom_drugs,True,batch3,-5.351338863372803,0.3260446488857269,0.677491307258606,2.2426013946533203,2.9163646697998047,0.8086021542549133,1.0,1.0,0.8888888955116272,0.0,2.450230598449707,0.0,0.0,1.8989166021347048,0.3167804479598999,0.0,0.5844815373420715,0.0,0.0,2.0,23.0,2.0,1.0,0.0,0.1323523074388504,-5.351338863372803
UVVJEGRTNLTTDX-UHFFFAOYSA-N,UVVJEGRTNLTTDX,CC(=O)c1c(C)n([O-])c2cc(C)ccc2[n+]1=O,geom_drugs,True,batch3,-5.73631763458252,0.3492959141731262,4.268449783325195,4.138797283172607,0.8195159435272217,0.74996417760849,0.8687461018562317,0.7457547783851624,0.5882353186607361,1.0,1.8338499069213867,0.0,0.0461650267243385,4.962174415588379,0.421447217464447,0.1003372818231582,1.0,0.0,0.0,4.0,14.0,2.0,1.0,0.0535333342850208,0.1839065700769424,-5.73631763458252
UWARBRXWIXCVNO-UHFFFAOYSA-O,UWARBRXWIXCVNO,[NH3+]CC1CC2c3ccccc3C1c1ccccc12,geom_drugs,True,batch3,-6.396562576293945,0.3033759891986847,3.4192922115325928,3.778658628463745,1.491856336593628,0.8300501704216003,1.0,1.0,0.6666666865348816,1.0,1.8699290752410889,0.0,0.0037292388733476,6.664030075073242,0.1943702697753906,0.1497889757156372,0.7587528228759766,0.0,0.0,3.0,20.0,0.0,0.0,0.0,0.2075932025909423,-6.396562576293945
UWEYRJFJVCLAGH-UHFFFAOYSA-N,UWEYRJFJVCLAGH,FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F,geom_drugs,True,batch3,-4.914871692657471,0.276874840259552,1.3065210580825806,2.7608604431152344,2.8015613555908203,0.8812903165817261,1.0,1.0,0.9642857313156128,1.0,2.304339647293091,0.0,0.0053508467972278,2.7593204975128174,0.0,0.0112340757623314,0.5585832595825195,0.0,0.0,7.0,27.0,0.0,0.0,0.0,0.3845375776290893,-4.914871692657471
UWFRUHNXTVTSAA-UHFFFAOYSA-N,UWFRUHNXTVTSAA,CC(C)=CCC12CN3CCN(CC(C3)C1=O)C2,geom_drugs,True,batch3,-6.4261908531188965,0.3454594016075134,0.7616879343986511,1.3104140758514404,2.9525146484375,0.8416630625724792,1.0,1.0,0.9411764740943908,0.0,2.21052622795105,0.0,0.0907401368021965,2.005159378051758,0.8337602615356445,0.1296593695878982,1.0,0.0,0.0,11.0,31.0,3.0,1.0,0.0,0.3009323477745056,-6.4261908531188965
UWMSZMZKWBGDAW-FNORWQNLSA-N,UWMSZMZKWBGDAW,O=c1[nH]c(S)c(/C=C2\C=Nc3ccccc32)s1,geom_drugs,True,batch3,-5.74224853515625,0.362698495388031,2.818143367767334,2.1675212383270264,2.523386240005493,0.7492473125457764,0.9547739028930664,0.8932783007621765,0.6470588445663452,0.0,2.407088279724121,0.0,0.0046448237262666,6.367527008056641,0.5751222372055054,0.0570575408637523,0.0698937401175499,0.0,0.0,6.0,15.0,1.0,1.0,0.0,0.3588718771934509,-5.74224853515625
UWMTWXQQGBNZEW-UITAMQMPSA-N,UWMTWXQQGBNZEW,O=c1[nH]c2ccccc2nc1/C=C(\O)C(F)F,geom_drugs,True,batch3,-7.353002071380615,0.4127388596534729,1.437771201133728,2.8567209243774414,2.832838773727417,0.6812043190002441,1.0,0.8949147462844849,0.8823529481887817,1.0,2.097030639648437,0.0,0.0,1.62267804145813,0.6272192001342773,0.0,1.0,0.0,0.0,5.0,16.0,4.0,1.0,0.0996666699647903,0.1344395726919174,-7.353002071380615
UWNQPCWXUYTWDE-UHFFFAOYSA-N,UWNQPCWXUYTWDE,Cc1ccc(C(=O)Nc2ccncc2)c(Cl)c1,geom_drugs,True,batch3,-5.9339470863342285,0.358007550239563,0.5343725085258484,2.0697884559631348,3.135914087295532,0.766508936882019,1.0,1.0,0.9411764740943908,0.0,2.3650689125061035,0.0,0.0,1.851407647132873,0.2083862423896789,0.0,0.6126040816307068,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.2049132585525512,-5.9339470863342285
UXABARREKCJULM-UHFFFAOYSA-N,UXABARREKCJULM,CCn1ccnc1CC1COc2ccccc2O1,geom_drugs,True,batch3,-6.890787124633789,0.3947721123695373,1.9508049488067627,1.7336360216140747,2.601896286010742,0.8152831792831421,1.0,0.9711086750030518,0.7777777910232544,1.0,1.9037024974823,0.0,0.1852571368217468,2.761910915374756,0.9350579380989076,0.1943625658750534,1.0,1.0,0.9974541068077089,8.0,18.0,4.0,2.0,0.0,0.1959453672170639,-6.890787124633789
UXEDWAWAWJTDCB-UHFFFAOYSA-N,UXEDWAWAWJTDCB,O=S(=O)(c1ccc(F)cc1)N1CCCc2ccccc21,geom_drugs,True,batch3,-4.502671718597412,0.2388430833816528,4.419892311096191,5.491374492645264,2.000328302383423,0.8841290473937988,0.8223353624343872,0.6229586601257324,0.5,0.0,2.4640867710113525,0.0,0.0,4.641561031341553,0.341146320104599,0.0,0.9068300127983092,0.0,0.0,0.0,12.0,2.0,0.0,0.0,0.1545060127973556,-4.502671718597412
UXFHZGKRWAEYAM-UHFFFAOYSA-N,UXFHZGKRWAEYAM,CC1=NN(c2ccccc2)C(=O)C1c1ccccc1,geom_drugs,True,batch3,-5.709509372711182,0.3067885339260101,2.6860005855560303,3.716464281082153,2.1872520446777344,0.8380215167999268,1.0,0.8932783007621765,0.6842105388641357,0.0,2.1879899501800537,0.0,0.0,3.925926685333252,0.0866264849901199,0.0,0.2806388437747955,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.1486079692840576,-5.709509372711182
UXHCHPSMFGXTHP-UHFFFAOYSA-N,UXHCHPSMFGXTHP,CC(C)(C)c1cn(-c2ccc(Cl)cc2)c(=S)[nH]1,geom_drugs,True,batch3,-5.409125328063965,0.3011359274387359,3.713920116424561,4.482805252075195,1.6328500509262085,0.8470537662506104,0.9984634518623352,0.8495286703109741,0.5882353186607361,0.0,2.26488733291626,0.0,0.0,4.9030609130859375,0.2049948275089264,0.0,0.7717286944389343,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.2711152136325836,-5.409125328063965
UXKWMBYYIUTXCY-UHFFFAOYSA-N,UXKWMBYYIUTXCY,O=C1N=C(c2ccccc2)C(c2ccccc2)N1,geom_drugs,True,batch3,-5.011561393737793,0.2638295292854309,4.486286640167236,5.140805244445801,1.7626653909683228,0.7776631116867065,0.6979365348815918,0.6719930768013,0.3888888955116272,1.0,1.821069478988648,0.0,0.0003774902434088,7.231715679168701,0.0356720089912414,0.0439309701323509,0.4218966364860534,0.0,0.0,2.0,13.0,0.0,0.0,0.0,0.1478417217731475,-5.011561393737793
UXRRUGXUSKRAHU-UHFFFAOYSA-N,UXRRUGXUSKRAHU,Cc1cc(Cl)ccc1NC(=S)N1CCOCC1,geom_drugs,True,batch3,-5.755819320678711,0.3055734634399414,1.2003934383392334,2.858783721923828,2.4950993061065674,0.840057373046875,1.0,1.0,0.8823529481887817,0.0,2.125650644302368,0.0,0.0,3.058767557144165,0.5419585108757019,0.0,0.7148453593254089,0.0,0.0,8.0,21.0,2.0,2.0,0.0,0.1987387984991073,-5.755819320678711
UXYRZJKIQKRJCF-TZPFWLJSSA-N,UXYRZJKIQKRJCF,C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@]21C,geom_drugs,True,batch3,-6.464561939239502,0.250417560338974,1.554732322692871,1.472076177597046,2.746767282485962,1.126996397972107,1.0,1.0,0.8181818127632141,0.0,2.147235631942749,0.0,0.0,5.916450500488281,0.7280820608139038,0.0,0.6021736264228821,0.0,0.0,22.0,42.0,1.0,1.0,0.0,0.1319179981946945,-6.464561939239502
UYBVPYFAXHSIPV-UHFFFAOYSA-N,UYBVPYFAXHSIPV,O=C1NC(c2ccc(O)cc2)Nc2ccccc21,geom_drugs,True,batch3,-6.524663925170898,0.3343242108821869,3.483397960662842,4.378721714019775,2.141371488571167,0.7637849450111389,0.9765417575836182,0.7198113203048706,0.6111111044883728,2.0,1.99104118347168,0.0,0.0,3.443665027618408,0.1234995871782302,0.0,0.1663302928209304,1.0,0.4353611767292022,5.0,13.0,3.0,2.0,0.0170000009238719,0.1416355073451995,-6.524663925170898
UYBXGTHDRYRWFD-UHFFFAOYSA-N,UYBXGTHDRYRWFD,CC(=O)Nc1ccccc1Sc1ccccc1,geom_drugs,True,batch3,-5.620739936828613,0.3246901333332062,3.434884786605835,3.5979316234588623,1.400998830795288,0.7966451644897461,1.0,0.8932783007621765,0.7058823704719543,1.0,2.07880973815918,0.0,0.0,6.161942958831787,0.4244101941585541,0.0,0.3742026686668396,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1527274399995803,-5.620739936828613
UYKCAQGCJCECGZ-UHFFFAOYSA-N,UYKCAQGCJCECGZ,O=C1C=C(c2ccccc2)C(O)(c2ccccc2)C1,geom_drugs,True,batch3,-5.428159236907959,0.2692678272724151,4.223047256469727,4.094605922698975,0.8481994867324829,0.8394265174865723,0.8932783007621765,0.8932783007621765,0.5263158082962036,1.0,1.7239753007888794,0.0,0.0,3.35426664352417,0.7566363215446472,0.0,1.0,0.0,0.0,3.0,16.0,0.0,1.0,0.0,0.1734628826379776,-5.428159236907959
UYRNYELSIHROHU-UHFFFAOYSA-N,UYRNYELSIHROHU,O=c1c2[nH]c3ccc(F)cc3c2nc2n1CCCS2,geom_drugs,True,batch3,-5.817271709442139,0.3162865340709686,3.643247127532959,2.699464797973633,1.3274314403533936,0.7842867374420166,0.929025650024414,0.7185952067375183,0.6315789222717285,1.0,1.8323686122894287,0.0,0.0,4.11806583404541,0.7904453277587891,0.0,0.4140936732292175,0.0,0.0,6.0,12.0,3.0,1.0,0.0,0.1645431518554687,-5.817271709442139
UYYYUHGQCPCTGK-UHFFFAOYSA-N,UYYYUHGQCPCTGK,O=C(NC(=S)N1CCc2ccccc21)c1ccco1,geom_drugs,True,batch3,-4.600559234619141,0.2629823684692383,3.8016061782836914,5.13772439956665,2.4251532554626465,0.8357849717140198,0.8193626403808594,0.6201061010360718,0.5263158082962036,0.0,2.330690383911133,0.0,0.0,3.0195424556732178,0.0,0.0,0.3468433916568756,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.1547895520925521,-4.600559234619141
VAAGSWDYSJGJAS-UHFFFAOYSA-N,VAAGSWDYSJGJAS,O=C(Nc1ccc(F)cc1)c1cc(Cl)sc1Cl,geom_drugs,True,batch3,-5.509268283843994,0.3641547858715057,0.6258018612861633,1.2169370651245115,3.085353136062622,0.758853018283844,1.0,1.0,0.8823529481887817,0.0,2.402635335922241,0.0,0.0,1.5244354009628296,0.4894256889820099,0.0,0.6283165216445923,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.2119626700878143,-5.509268283843994
VAAORRNUAZHTSE-UHFFFAOYSA-N,VAAORRNUAZHTSE,CC1Cc2ccccc2N1C1=CC(=O)CC(C)(C)C1,geom_drugs,True,batch3,-5.595494270324707,0.2714512646198272,4.015528678894043,3.071620225906372,2.1428215503692627,0.916960597038269,1.0,0.9711086750030518,0.5789473652839661,0.0,2.1079118251800537,0.0,0.0,6.283884048461914,0.4116910099983215,0.0,1.0,0.0,0.0,7.0,19.0,1.0,2.0,0.0,0.273307591676712,-5.595494270324707
VAHZXHXUGUXTNY-UHFFFAOYSA-N,VAHZXHXUGUXTNY,CCc1cccc(NC(=O)Cn2cccc2)c1,geom_drugs,True,batch3,-5.556167602539063,0.3247326016426086,2.6135141849517822,3.6825122833251953,2.6271512508392334,0.7965878248214722,1.0,0.8973469734191895,0.6470588445663452,1.0,2.0468063354492188,0.0,0.0,4.764355659484863,0.0,0.0,0.3842143714427948,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1460377871990203,-5.556167602539063
VASVSOBQTRKFFH-UHFFFAOYSA-N,VASVSOBQTRKFFH,CCOc1ccc(C2=CSC3=NCCN23)cc1,geom_drugs,True,batch3,-6.102738857269287,0.3404922783374786,2.0611279010772705,3.492583990097046,2.448846340179444,0.7899641394615173,1.0,1.0,0.7647058963775635,0.0,2.265124082565308,0.0,0.0017751428531482,6.933475017547607,0.159181073307991,0.1157851815223693,0.3212235569953918,0.0,0.0,4.0,23.0,2.0,1.0,0.0,0.1595205217599868,-6.102738857269287
VBAXUMQUBLRYRQ-UHFFFAOYSA-N,VBAXUMQUBLRYRQ,Oc1cnc2ccccc2c1CN1CCOCC1,geom_drugs,True,batch3,-4.7483978271484375,0.3138367831707001,3.5690784454345703,3.928911924362183,1.3810325860977173,0.8117562532424927,1.0,0.8495286703109741,0.6111111044883728,1.0,1.5702077150344849,0.0,0.0,4.530929088592529,0.0,0.0,0.556418776512146,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.0848182216286659,-4.7483978271484375
VBHDECYADVHORN-UHFFFAOYSA-N,VBHDECYADVHORN,CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3,geom_drugs,True,batch3,-5.530094623565674,0.3450399041175842,2.983582258224488,2.0768377780914307,1.87641704082489,0.750566303730011,0.9367669820785522,0.59416264295578,0.6666666865348816,1.0,1.8149855136871336,0.0,0.0,3.3313958644866943,0.5832242965698242,0.0,0.2130908221006393,1.0,0.3414475321769714,3.0,10.0,5.0,3.0,0.1888333261013031,0.2306475341320037,-5.530094623565674
VBKLNLNPAJFRBR-UHFFFAOYSA-N,VBKLNLNPAJFRBR,O=C(NCc1ccc(F)cc1)c1cccnc1,geom_drugs,True,batch3,-5.650241851806641,0.3840404450893402,1.4553924798965454,2.892665147781372,2.6359357833862305,0.7341935634613037,1.0,0.9929835200309752,0.8235294222831726,0.0,2.4093058109283447,0.0,0.0,2.728068828582764,0.0,0.0,0.6690587997436523,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.124241754412651,-5.650241851806641
VBOJGMYOTLQJGW-UHFFFAOYSA-N,VBOJGMYOTLQJGW,Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1O,geom_drugs,True,batch3,-7.638168811798096,0.2948790490627289,2.2783291339874268,1.5628669261932373,2.009899139404297,0.84123295545578,1.0,1.0,0.7222222089767456,1.0,1.8366436958312988,0.0,0.0,5.213679313659668,0.5754814147949219,0.0,0.5919503569602966,0.0,0.0,10.0,30.0,0.0,1.0,0.0,0.1145808324217796,-7.638168811798096
VBWWTSFJJGQXRB-UHFFFAOYSA-N,VBWWTSFJJGQXRB,C=CCn1c(CC(C)(C)C)nc2ccccc21,geom_drugs,True,batch3,-4.367242336273193,0.3480731248855591,3.486069440841675,3.5824637413024902,1.1809310913085938,0.8508673906326294,0.9684513211250304,0.8195165395736694,0.6470588445663452,1.0,1.8917032480239868,0.0,0.1479311436414718,3.879412889480591,0.4918320775032043,0.1660264879465103,0.5769164562225342,0.0,0.0,7.0,15.0,2.0,0.0,0.0,0.1756850481033325,-4.367242336273193
VCCUOIXZHXDHNI-UHFFFAOYSA-N,VCCUOIXZHXDHNI,Cc1cccc2c1CC(C)(C)NC2=C(C#N)C#N,geom_drugs,True,batch3,-5.570267677307129,0.2204436957836151,4.416233539581299,4.562254905700684,1.0954134464263916,0.8316272497177124,0.6789443492889404,0.468513935804367,0.5,1.0,2.038097381591797,0.0,0.0,4.85734224319458,0.0,0.0,0.5025069713592529,0.0,0.0,1.0,7.0,3.0,1.0,0.0,0.1466638892889022,-5.570267677307129
VCHVNZIIEOKWBA-UHFFFAOYSA-N,VCHVNZIIEOKWBA,Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)no1,geom_drugs,True,batch3,-5.238059043884277,0.3654728233814239,0.4060301184654236,1.381645917892456,3.1267783641815186,0.7572186589241028,1.0,0.9289505481719972,0.8823529481887817,0.0,2.3903846740722656,0.0,0.0,1.322360277175903,0.6758031249046326,0.0,1.0,0.0,0.0,4.0,15.0,4.0,2.0,0.0,0.1869689524173736,-5.238059043884277
VCJGCFMRAFRJNE-UHFFFAOYSA-N,VCJGCFMRAFRJNE,FC(F)(F)c1cc(N2CCNCC2)c2ccccc2n1,geom_drugs,True,batch3,-4.597970962524414,0.3203869760036468,4.3357253074646,4.400188446044922,1.1429418325424194,0.8503226041793823,1.0,0.8495286703109741,0.5,0.0,2.3200995922088623,0.0,0.0459890738129615,2.975537061691284,0.0,0.0931440219283104,0.2049194127321243,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1436492502689361,-4.597970962524414
VCRYPZHLSGMRQY-UHFFFAOYSA-N,VCRYPZHLSGMRQY,Nc1c2c(nc3sc4c(c13)CCCCC4)CCCC2,geom_drugs,True,batch3,-5.600990295410156,0.2802266478538513,4.7956976890563965,5.1902031898498535,1.3591115474700928,0.909333348274231,1.0,0.8714034557342529,0.5789473652839661,2.0,1.8919533491134644,0.0,0.0586066618561744,4.435088157653809,0.0416784770786762,0.1716326028108596,0.4840502142906189,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1192918717861175,-5.600990295410156
VCWPYQBUIFTEFT-UHFFFAOYSA-N,VCWPYQBUIFTEFT,O=C(CSc1ccccn1)Nc1ccccc1F,geom_drugs,True,batch3,-5.6069111824035645,0.3222014904022217,2.1847712993621826,1.6317673921585083,2.90670394897461,0.8000286817550659,1.0,0.7716982960700989,0.6666666865348816,1.0,2.058946132659912,0.0,0.0,1.5319479703903198,0.7849129438400269,0.0,1.0,1.0,0.9742245078086852,6.0,15.0,3.0,1.0,0.0,0.1421579420566558,-5.6069111824035645
VCXTVZQCWGYYDA-UHFFFAOYSA-N,VCXTVZQCWGYYDA,CSc1ccccc1NC(=O)c1ccc(Cl)s1,geom_drugs,True,batch3,-5.810619831085205,0.321288913488388,0.6804355978965759,2.10407829284668,3.348686456680298,0.8154551982879639,1.0,1.0,0.9411764740943908,0.0,2.3232247829437256,0.0,0.0,2.234236717224121,0.1496490836143493,0.0,0.7265996336936951,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1862348765134811,-5.810619831085205
VCZDSIYBQKXBQV-UHFFFAOYSA-N,VCZDSIYBQKXBQV,CC1(C)CCCC2=C1CC1C(=O)N(O)C(=O)C1C2,geom_drugs,True,batch3,-6.7821149826049805,0.3055734634399414,2.9517290592193604,2.1809303760528564,2.098183870315552,0.840057373046875,1.0,0.8195165395736694,0.7222222089767456,0.0,2.3155946731567383,0.0,0.0,1.831787109375,0.3448647856712341,0.0,0.7467027902603149,0.0,0.0,5.0,15.0,4.0,0.0,0.0,0.1481405198574066,-6.7821149826049805
VDDDGPNCRVQPPU-UHFFFAOYSA-N,VDDDGPNCRVQPPU,CN(N)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1,geom_drugs,True,batch3,-5.003525733947754,0.3121764957904815,3.833066701889038,4.274248123168945,1.5401595830917358,0.808831512928009,0.9439191222190856,0.6460495591163635,0.523809552192688,0.0,2.327190399169922,0.0,0.0006971835973672,6.01204776763916,0.290165364742279,0.010067818686366,0.7987127900123596,0.0,0.0,4.0,12.0,4.0,0.0,0.0,0.1193358749151229,-5.003525733947754
VDTDFVAFDHZFAK-UHFFFAOYSA-N,VDTDFVAFDHZFAK,Fc1cc(Br)ccc1NC(=S)Nc1ccccc1,geom_drugs,True,batch3,-5.937256813049316,0.298807829618454,1.616682767868042,2.808577060699463,3.213470697402954,0.8346953392028809,1.0,0.8475168943405151,0.7222222089767456,1.0,1.960091233253479,0.0,0.0,3.295753717422486,0.0,0.0,0.3440781831741333,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1825209856033325,-5.937256813049316
VDVNAWMSFFMKDT-UHFFFAOYSA-N,VDVNAWMSFFMKDT,NNC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch3,-6.315475940704346,0.3366112411022186,3.1861584186553955,4.413546562194824,2.1708946228027344,0.7682580351829529,1.0,0.9410965442657472,0.7222222089767456,2.0,1.8448748588562007,0.0,0.0,4.555974960327148,0.0,0.0,0.5554897785186768,0.0,0.0,2.0,16.0,2.0,1.0,0.0362499989569187,0.909466028213501,-6.315475940704346
VEAUGEBKCBFOFE-UHFFFAOYSA-N,VEAUGEBKCBFOFE,Cc1ccc(Nc2nc(C)cc(C)n2)c(Br)c1,geom_drugs,True,batch3,-5.5368475914001465,0.3198868036270141,0.6859223246574402,1.3420228958129885,2.955148935317993,0.8175197243690491,1.0,1.0,0.9411764740943908,0.0,2.217815399169922,0.0,0.0,1.362458348274231,0.7445800304412842,0.0,0.848017156124115,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.1641972661018371,-5.5368475914001465
VEHORJYPKNVWKA-UHFFFAOYSA-N,VEHORJYPKNVWKA,CC(C)(C)NC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch3,-4.370903015136719,0.2413298487663269,4.549081325531006,5.670068264007568,2.267794609069824,0.9782938957214355,0.906848669052124,0.7020052075386047,0.4285714328289032,0.0,2.136969327926636,0.0,0.0140037909150123,4.491371154785156,0.1830722987651825,0.0424949415028095,0.6287221908569336,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.1557841151952743,-4.370903015136719
VETXZXVRMVCCNU-UHFFFAOYSA-N,VETXZXVRMVCCNU,C[n+]1cc(-c2ccccc2)n2c1CCCCC2,geom_drugs,True,batch3,-6.005953311920166,0.3168803453445434,3.087017297744751,2.395411252975464,2.261091470718384,0.822021484375,1.0,0.94516521692276,0.7058823704719543,0.0,2.2018113136291504,0.0,0.0,4.1100921630859375,0.6213222146034241,0.0,0.2932844758033752,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.1168613880872726,-6.005953311920166
VEURDHASKSZBOL-UHFFFAOYSA-N,VEURDHASKSZBOL,O=C(Nc1ccc(F)cc1)Nc1ccc(F)cc1,geom_drugs,True,batch3,-4.943120002746582,0.3777974843978882,0.3128717541694641,1.906558990478516,3.129437208175659,0.7493333220481873,1.0,1.0,0.8888888955116272,0.0,2.509685754776001,0.0,0.0132271582260727,1.788053274154663,0.0212057642638683,0.0435459949076175,0.3375797867774963,0.0,0.0,0.0,17.0,3.0,2.0,0.0,0.1901400089263916,-4.943120002746582
VEZNUKVMXCLWMM-UHFFFAOYSA-N,VEZNUKVMXCLWMM,Cc1ccc(Sc2ncccc2C(=O)O)cc1,geom_drugs,True,batch3,-5.74860143661499,0.4143196642398834,0.1332752704620361,1.8696271181106567,3.339233875274658,0.7678853273391724,1.0,1.0,1.0,0.0,2.1982438564300537,0.0,0.127580314874649,4.359145164489746,0.3312055766582489,0.1785110682249069,0.5842397809028625,0.0,0.0,7.0,21.0,3.0,2.0,0.0,0.457159548997879,-5.74860143661499
VFBYIWGNEQPFKZ-UHFFFAOYSA-N,VFBYIWGNEQPFKZ,Nc1ccccc1-c1nnc2n1CCCCC2,geom_drugs,True,batch3,-7.12203311920166,0.3395125269889831,1.0370972156524658,1.4024279117584229,3.041664123535156,0.7772330045700073,1.0,1.0,0.8823529481887817,1.0,1.7875697612762451,0.0,0.0,1.0554672479629517,0.7963629961013794,0.0,1.0,0.0,0.0,4.0,23.0,4.0,2.0,0.0,0.2975274622440338,-7.12203311920166
VFDIGQLCUZEPFS-UHFFFAOYSA-N,VFDIGQLCUZEPFS,COc1ccc(-c2cnc3n2CCCCC3)cc1,geom_drugs,True,batch3,-6.044251441955566,0.332708865404129,2.5723392963409424,2.1270313262939453,2.0559966564178467,0.8398279547691345,1.0,0.9711086750030518,0.6666666865348816,0.0,2.271939754486084,0.0,0.0599984526634216,5.326712608337402,0.5894603133201599,0.1858696341514587,0.2972230315208435,0.0,0.0,3.0,19.0,2.0,0.0,0.0,0.1282175481319427,-6.044251441955566
VFJHMYJEVSOKEC-UHFFFAOYSA-N,VFJHMYJEVSOKEC,Cc1ccc(NC(=O)Nc2cccs2)c(Cl)c1,geom_drugs,True,batch3,-5.655307292938232,0.3384808599948883,1.7017112970352173,2.7732033729553223,2.9642913341522217,0.7907383441925049,1.0,0.9070757627487184,0.8235294222831726,1.0,1.9891626834869385,0.0,0.0208287835121154,3.5654189586639404,0.0,0.0430716834962368,0.4429129660129547,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1327213793992996,-5.655307292938232
VFLJMXAJZZTHFU-UHFFFAOYSA-N,VFLJMXAJZZTHFU,S=C(NCc1ccccc1)NCc1ccco1,geom_drugs,True,batch3,-5.901916980743408,0.318941056728363,1.7950685024261477,3.1929752826690674,2.6983015537261963,0.8045304417610168,1.0,0.8973469734191895,0.7058823704719543,1.0,2.025797367095948,0.0,0.0,3.214776515960694,0.4832632541656494,0.0,1.0,0.0,0.0,8.0,18.0,2.0,2.0,0.0,0.2452211529016494,-5.901916980743408
VFPVODBYIHGLOT-UHFFFAOYSA-N,VFPVODBYIHGLOT,O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCC1,geom_drugs,True,batch3,-5.591676712036133,0.3659968078136444,2.150753974914551,3.1963601112365723,2.16150450706482,0.7578207850456238,1.0,1.0,0.7777777910232544,0.0,2.509434461593628,0.0,0.0022438678424805,5.752364635467529,0.3593054711818695,0.0114368675276637,0.6358353495597839,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.1927513480186462,-5.591676712036133
VFTXXPDSXZVEAD-UHFFFAOYSA-N,VFTXXPDSXZVEAD,c1ccc(-c2ccc(C3CCCN3)cc2)cc1,geom_drugs,True,batch3,-7.002984046936035,0.3780723512172699,0.3477165400981903,1.467376708984375,3.341622829437256,0.8041864037513733,1.0,1.0,0.9411764740943908,2.0,1.8978644609451287,0.0,0.1530759930610656,3.0645318031311035,0.8076266646385193,0.1537799090147018,0.8679563403129578,1.0,0.995280921459198,8.0,25.0,1.0,1.0,0.0,0.160117045044899,-7.002984046936035
VFUJTCKUAPVJPD-UHFFFAOYSA-N,VFUJTCKUAPVJPD,Cn1c(-c2ccccc2)c[n+]2c1CCCCC2,geom_drugs,True,batch3,-7.323830127716064,0.3177538812160492,0.8982469439506531,2.473299741744995,2.853862762451172,0.8207024931907654,1.0,1.0,1.0,0.0,2.2664177417755127,0.0,0.0,3.7146425247192383,0.0,0.0,0.0630910396575927,0.0,0.0,8.0,28.0,2.0,0.0,0.0,0.237880989909172,-7.323830127716064
VFVXHWZFYQGIQT-UHFFFAOYSA-N,VFVXHWZFYQGIQT,Cc1c(CC=C(Cl)Cl)c(=O)[nH]c2c(C)cccc12,geom_drugs,True,batch3,-5.325435638427734,0.2807054817676544,3.751826763153076,4.103721618652344,1.253872275352478,0.8608171939849854,0.9863906502723694,0.8430428504943848,0.6666666865348816,1.0,1.81150484085083,0.0,0.0,4.342753410339356,0.176973670721054,0.0,1.0,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1240768209099769,-5.325435638427734
VGBPPDQNGDRDDL-UHFFFAOYSA-N,VGBPPDQNGDRDDL,CSC(=Nc1ccc(Cl)cc1)N[n+]1ccccc1,geom_drugs,True,batch3,-6.311208248138428,0.2935675978660583,1.1642628908157349,1.281969666481018,2.8794727325439453,0.8618781566619873,1.0,1.0,0.8333333134651184,0.0,2.4465200901031494,0.0,0.0,1.4388833045959473,0.5628951191902161,0.0,1.0,0.0,0.0,8.0,21.0,3.0,1.0,0.0,0.1581559628248214,-6.311208248138428
VGDGJJWTJDNGFZ-UHFFFAOYSA-N,VGDGJJWTJDNGFZ,O=C(Cc1ccc(Cl)cc1)Nc1ccccn1,geom_drugs,True,batch3,-5.737948894500732,0.3463827073574066,1.4977350234985352,2.870133399963379,2.51688551902771,0.7685447931289673,1.0,0.9808375239372252,0.8235294222831726,1.0,2.077953577041626,0.0,0.0,3.438159942626953,0.3771018087863922,0.0,0.8256024718284607,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.175390213727951,-5.737948894500732
VGGIPCOTCBCUBE-UHFFFAOYSA-N,VGGIPCOTCBCUBE,O=C(Nc1c2ccccc2nc2ccccc12)C(Cl)(Cl)Cl,geom_drugs,True,batch3,-4.403359413146973,0.151272103190422,5.512107849121094,6.222980976104736,1.4352374076843262,0.9354838728904724,0.579492449760437,0.4361446499824524,0.3333333432674408,1.0,1.896042227745056,0.0,0.0,4.214686870574951,0.2777163386344909,0.0,0.7294498682022095,0.0,0.0,0.0,6.0,2.0,0.0,0.0,0.1372871249914169,-4.403359413146973
VGIAIOZJXQPRJP-UHFFFAOYSA-N,VGIAIOZJXQPRJP,Cc1ccccc1CNC(=O)c1ccccc1,geom_drugs,True,batch3,-5.920193672180176,0.3393462896347046,1.275240421295166,2.741486072540283,2.783828020095825,0.7904229164123535,1.0,1.0,0.8823529481887817,0.0,2.430087089538574,0.0,0.0,3.451340436935425,0.0,0.0,0.5831217765808105,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.210990160703659,-5.920193672180176
VGKDLMBJGBXTGI-SJCJKPOMSA-O,VGKDLMBJGBXTGI,C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,geom_drugs,True,batch3,-6.162089347839356,0.2451695501804351,3.618420124053955,3.040690422058105,1.7252962589263916,0.9806451797485352,0.92087322473526,0.8949297666549683,0.5,2.0,1.943883895874024,0.0,0.0599079616367816,5.064067363739014,0.4050085544586181,0.1428072899580001,0.0743192806839943,0.0,0.0,8.0,15.0,0.0,1.0,0.0,0.1471050381660461,-6.162089347839356
VGKDLMBJGBXTGI-SJKOYZFVSA-N,VGKDLMBJGBXTGI,CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,geom_drugs,True,batch3,-6.068386077880859,0.2975933849811554,3.5231270790100098,3.849194288253784,1.377752661705017,0.9718709588050842,1.0,1.0,0.6499999761581421,1.0,2.0812695026397705,0.0,0.107416845858097,4.231189250946045,0.6981452107429504,0.140127807855606,1.0,1.0,0.4182516038417816,7.0,18.0,0.0,1.0,0.0,0.1417551040649414,-6.068386077880859
VGKDLMBJGBXTGI-UHFFFAOYSA-O,VGKDLMBJGBXTGI,C[NH2+]C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,geom_drugs,True,batch3,-6.162089347839356,0.2451850771903991,3.618420124053955,3.040690422058105,1.7252962589263916,0.9805304408073424,0.92087322473526,0.8949297666549683,0.5,2.0,1.943883895874024,0.0,0.0599079616367816,5.064067363739014,0.4050085544586181,0.1428072899580001,0.0743192806839943,0.0,0.0,8.0,15.0,0.0,1.0,0.0,0.1471050381660461,-6.162089347839356
VGRNSVUSFJEXLM-UHFFFAOYSA-N,VGRNSVUSFJEXLM,O=C(Cc1ccccc1)NCc1cccnc1,geom_drugs,True,batch3,-5.882707118988037,0.3404577672481537,1.6488168239593506,3.0900676250457764,2.5958943367004395,0.7760286927223206,1.0,1.0,0.8235294222831726,1.0,1.835644483566284,0.0,0.0,2.761305570602417,0.0,0.0,0.511126697063446,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.172025978565216,-5.882707118988037
VGYNIOSTZKBKNR-UHFFFAOYSA-N,VGYNIOSTZKBKNR,Cc1cccc(C)c1NC(=O)c1cnccn1,geom_drugs,True,batch3,-4.833346366882324,0.3536308705806732,3.426923513412476,4.663875579833984,2.4881534576416016,0.7552114725112915,0.9861504435539246,0.7198113203048706,0.7058823704719543,1.0,1.9273009300231927,0.0,0.0,3.8641159534454346,0.0,0.0,0.3156797885894775,0.0,0.0,3.0,13.0,4.0,0.0,0.0,0.15418341755867,-4.833346366882324
VGZBFFWHTDUILW-UHFFFAOYSA-N,VGZBFFWHTDUILW,FC(F)C(F)(F)C1=CC(c2ccccc2)=NCCN1,geom_drugs,True,batch3,-5.3255534172058105,0.3122663199901581,3.68541407585144,4.671706676483154,2.424500226974488,0.8044731020927429,0.9328991174697876,0.8714034557342529,0.5263158082962036,0.0,2.400624990463257,0.0,0.0001318091963184,6.952453136444092,0.1341320872306823,0.0089082084596157,0.7732715606689453,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.1232658177614212,-5.3255534172058105
VHCWRPWRDICZKI-NVNXTCNLSA-N,VHCWRPWRDICZKI,C/C(=N/Nc1ccc(F)cc1)c1ccc(Cl)s1,geom_drugs,True,batch3,-5.279062747955322,0.2950656712055206,4.403616428375244,5.238245010375977,2.510593891143799,0.7858351469039917,0.8089019060134888,0.6339035630226135,0.529411792755127,0.0,2.32006311416626,0.0,0.0,5.061481475830078,0.0,0.0,0.121168129146099,0.0,0.0,3.0,11.0,1.0,0.0,0.0,0.126808613538742,-5.279062747955322
VHDWOGYOEMMUHA-UHFFFAOYSA-N,VHDWOGYOEMMUHA,Cc1cnc(C(=O)Nc2ccc(F)c(F)c2)cn1,geom_drugs,True,batch3,-4.941009521484375,0.3835588693618774,1.0586374998092651,2.649076461791992,2.738012313842773,0.7347956895828247,1.0,0.9151530861854552,0.8333333134651184,0.0,2.516404390335083,0.0,0.0,2.596855878829956,0.0,0.0,0.6487180590629578,0.0,0.0,0.0,15.0,4.0,1.0,0.0,0.1262953132390976,-4.941009521484375
VHOLDVWNAVAZQQ-UHFFFAOYSA-N,VHOLDVWNAVAZQQ,O=C1c2ccccc2C2(c3ccccc3)NCCN12,geom_drugs,True,batch3,-5.068566799163818,0.3443361818790436,4.046207904815674,4.819841384887695,1.7547721862792969,0.8210465908050537,0.9069556593894958,0.7935730814933777,0.5263158082962036,0.0,2.213468074798584,0.0,0.1112707629799842,4.395233631134033,0.5788038969039917,0.1590330749750137,1.0,0.0,0.0,4.0,13.0,1.0,1.0,0.0,0.126592069864273,-5.068566799163818
VHUHKOXOHOLDSZ-UHFFFAOYSA-N,VHUHKOXOHOLDSZ,Cc1ccc(CSc2[nH]c(=O)ncc2C)cc1,geom_drugs,True,batch3,-5.639376163482666,0.321807324886322,2.5061845779418945,3.888420820236206,2.6321921348571777,0.8007455468177795,1.0,0.9970521926879884,0.6470588445663452,1.0,1.8592268228530884,0.0,0.0002865471178665,7.39428186416626,0.0,0.0465857796370983,0.2860230505466461,0.0,0.0,4.0,20.0,0.0,0.0,0.0,0.125502735376358,-5.639376163482666
VHYCMJJCSBOKKQ-UHFFFAOYSA-N,VHYCMJJCSBOKKQ,FC(F)(F)C1=CC(c2ccc(Br)cc2)=NCCN1,geom_drugs,True,batch3,-5.001021862030029,0.3353784382343292,3.0022573471069336,4.3066935539245605,2.214425563812256,0.7958422899246216,1.0,1.0,0.7222222089767456,0.0,2.6163599491119385,0.0,0.0002070570772048,6.690886497497559,0.1756351888179779,0.0087142400443553,0.6336798071861267,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.1235403269529342,-5.001021862030029
VHZJVYSRENXYLA-UHFFFAOYSA-N,VHZJVYSRENXYLA,COc1cc(Cl)c(C)cc1Nc1ncccn1,geom_drugs,True,batch3,-5.974337100982666,0.3544214963912964,1.159786343574524,2.614661693572998,3.038558959960937,0.7710107564926147,1.0,1.0,0.8823529481887817,0.0,2.35123872756958,0.0,0.0,0.5998495817184448,0.9982056617736816,0.0,1.0,0.0,0.0,8.0,19.0,4.0,2.0,0.0,0.3119116425514221,-5.974337100982666
VIDFDVRAHGVDSJ-UHFFFAOYSA-N,VIDFDVRAHGVDSJ,Cc1ccc(NC(=O)c2ccn(C)n2)c(Br)c1,geom_drugs,True,batch3,-5.75603723526001,0.3377473652362823,0.5254446864128113,2.153571605682373,2.989116668701172,0.7925447821617126,1.0,1.0,1.0,0.0,2.4424617290496826,0.0,0.0,3.088897705078125,0.5344730019569397,0.0,0.8306984901428223,0.0,0.0,2.0,17.0,4.0,1.0,0.0,0.1273934096097946,-5.75603723526001
VIRPPWOXGYLSSI-UHFFFAOYSA-N,VIRPPWOXGYLSSI,CC(NC(=O)c1ccccc1F)c1ccccc1,geom_drugs,True,batch3,-6.126214981079102,0.3280381262302398,1.7860915660858154,3.0093138217926025,2.940759658813477,0.8057920932769775,1.0,1.0,0.7777777910232544,0.0,2.1979458332061768,0.0,0.0,3.03708815574646,0.0,0.0,0.4031296968460083,0.0,0.0,5.0,20.0,2.0,0.0,0.0,0.1484139710664749,-6.126214981079102
VITKMXPVZUWSEJ-UHFFFAOYSA-N,VITKMXPVZUWSEJ,[O-][n+]1c2c(nc3c1-c1ccccc1C3O)CCCC2,geom_drugs,True,batch3,-7.080515384674072,0.3147762417793274,2.579091310501098,1.9599367380142207,2.151206970214844,0.8104085922241211,1.0,1.0,0.7368420958518982,1.0,1.7279514074325562,0.0,0.0,2.238119840621948,0.6354631185531616,0.0,0.597193717956543,0.0,0.0,3.0,18.0,3.0,2.0,0.0007500000065192,0.1771242618560791,-7.080515384674072
VIWZECRAKPJMGM-UHFFFAOYSA-N,VIWZECRAKPJMGM,O=C1CN(C(=O)c2ccccc2)c2ccccc2N1,geom_drugs,True,batch3,-5.207004547119141,0.3285916149616241,3.5989749431610107,3.0728468894958496,2.236500024795532,0.8050179481506348,1.0,0.8932783007621765,0.6315789222717285,0.0,2.262369394302368,0.0,0.0,2.134751081466675,0.6767879724502563,0.0,0.6178370714187622,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1835669726133346,-5.207004547119141
VJEYXGVMFJVREE-UHFFFAOYSA-N,VJEYXGVMFJVREE,Cc1cccc(C)c1N=C1C(=O)Nc2ccccc21,geom_drugs,True,batch3,-7.448432445526123,0.3079148530960083,1.4775354862213137,1.4452743530273438,2.7233128547668457,0.8361576795578003,1.0,1.0,0.8947368264198303,0.0,2.10434889793396,0.0,0.0,2.095764875411988,0.4953454732894897,0.0,0.7987501621246338,0.0,0.0,7.0,24.0,3.0,1.0,0.0,0.2424703240394592,-7.448432445526123
VJQXVQDZXSRKKR-UHFFFAOYSA-N,VJQXVQDZXSRKKR,O=C(Nc1ccc(F)c(Cl)c1)N1CCCCCC1,geom_drugs,True,batch3,-6.058618545532227,0.3101208508014679,2.298739194869995,3.539314746856689,2.668226718902588,0.846709668636322,1.0,1.0,0.7222222089767456,0.0,2.580785036087036,0.0,0.0186797399073839,2.481149911880493,0.0,0.0425114333629608,0.7979921102523804,0.0,0.0,9.0,24.0,3.0,1.0,0.0,0.1757417023181915,-6.058618545532227
VJYIFHVNPXXRNM-SNAWJCMRSA-N,VJYIFHVNPXXRNM,Nc1nccc(/C=C/c2c(Cl)cccc2Cl)n1,geom_drugs,True,batch3,-6.6907734870910645,0.3398048281669616,1.6408188343048096,2.912323236465454,2.889204978942871,0.776860237121582,1.0,1.0,0.7647058963775635,1.0,1.959579348564148,0.0,0.0,5.804734230041504,0.2321706265211105,0.0,0.5610007643699646,0.0,0.0,2.0,17.0,1.0,1.0,0.0,0.2115770280361175,-6.6907734870910645
VKAGEVMRXFAYGN-UHFFFAOYSA-O,VKAGEVMRXFAYGN,Fc1ccc(NC(=S)[NH2+]c2cccnc2)cc1,geom_drugs,True,batch3,-4.042385578155518,0.3637388944625854,0.2651340067386627,1.893627047538757,3.385957717895508,0.7593691945075989,1.0,1.0,0.9411764740943908,0.0,2.407038450241089,0.0,0.0,1.6392126083374023,0.3954182863235473,0.0,0.996017038822174,0.0,0.0,1.0,15.0,3.0,2.0,0.0,0.5212761759757996,-4.042385578155518
VKCKAEAIIBQLJX-UHFFFAOYSA-O,VKCKAEAIIBQLJX,C[NH+]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,geom_drugs,True,batch3,-6.688323497772217,0.3122503757476806,0.9775410294532776,1.5397526025772097,3.1808550357818604,0.8490322828292847,1.0,1.0,0.7894737124443054,0.0,2.314715623855591,0.0,0.0263152476400136,2.3611900806427,0.0,0.062752366065979,0.2210664898157119,0.0,0.0,4.0,26.0,3.0,2.0,0.0,0.1498085409402847,-6.688323497772217
VKJNUFQMYDAIGK-UHFFFAOYSA-N,VKJNUFQMYDAIGK,CC(=O)N1CCN=C1SCc1ccc(Br)cc1,geom_drugs,True,batch3,-5.181089878082275,0.336357831954956,1.532867431640625,1.54192054271698,2.5991034507751465,0.8385376334190369,1.0,0.9224947094917296,0.7647058963775635,1.0,1.9092127084732056,0.0,0.0886196792125701,3.169733762741089,0.6781719326972961,0.0886399745941162,0.6670379042625427,0.0,0.0,5.0,16.0,2.0,0.0,0.0,0.1426086723804474,-5.181089878082275
VKKUIMMYFHBJIG-UHFFFAOYSA-N,VKKUIMMYFHBJIG,CN1CCN(C2=CC(=O)OC23CCCCC3)CC1,geom_drugs,True,batch3,-6.25656795501709,0.3104180693626404,0.4631679952144623,1.630229949951172,3.351806402206421,0.8777347803115845,1.0,1.0,0.9444444179534912,1.0,2.023683547973633,0.0,0.076432429254055,2.532245397567749,0.788435697555542,0.0854457020759582,0.7170303463935852,0.0,0.0,15.0,36.0,3.0,3.0,0.0,0.1932160705327987,-6.25656795501709
VKOQRJMVCYMJCP-UHFFFAOYSA-N,VKOQRJMVCYMJCP,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnn1,geom_drugs,True,batch3,-4.834946632385254,0.3664087653160095,1.9888724088668823,3.01759672164917,2.9501543045043945,0.7563297748565674,1.0,0.86733478307724,0.7368420958518982,0.0,2.401161432266236,0.0,0.0004856614687014,6.389827728271484,0.2204955518245697,0.0123623311519622,0.723872184753418,0.0,0.0,3.0,15.0,4.0,0.0,0.0,0.1483743041753769,-4.834946632385254
VKQGKOSWTAPJPJ-UHFFFAOYSA-N,VKQGKOSWTAPJPJ,C=CCC1Cc2c(Br)cccc2C(CC=C)N1,geom_drugs,True,batch3,-3.5767407417297363,0.284523993730545,4.743345260620117,5.066466808319092,1.1087639331817627,0.8783369064331055,0.7894443273544312,0.676061749458313,0.4117647111415863,0.0,2.191908597946167,0.0,0.1142366677522659,2.838996410369873,0.716231644153595,0.1180198937654495,1.0,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.1309843361377716,-3.5767407417297363
VKWXAKYBRFHZQC-UHFFFAOYSA-N,VKWXAKYBRFHZQC,O=S(=O)(c1cccs1)N1CCc2ccccc21,geom_drugs,True,batch3,-4.696207523345947,0.3505704700946808,0.6124055981636047,2.285813331604004,2.9850876331329346,0.775885283946991,1.0,1.0,1.0,0.0,2.2367420196533203,0.0,0.0,2.8155786991119385,0.0,0.0,0.8325295448303223,0.0,0.0,7.0,21.0,3.0,0.0,0.0,0.1907285898923874,-4.696207523345947
VKXWUFXMJCHNGG-UHFFFAOYSA-N,VKXWUFXMJCHNGG,CC1CCCCC12NC(=S)N(c1ccccc1)N2,geom_drugs,True,batch3,-5.9171552658081055,0.2755412757396698,3.3527817726135254,2.9497504234313965,1.865679621696472,0.8788243532180786,1.0,0.9751774072647096,0.7222222089767456,1.0,1.919488549232483,0.0,0.0,2.9737255573272705,0.7910986542701721,0.0,0.2959295213222503,1.0,0.9987491369247437,11.0,21.0,3.0,1.0,0.0,0.2701003551483154,-5.9171552658081055
VLBULEGEZPKUMX-UHFFFAOYSA-N,VLBULEGEZPKUMX,O=C(Nc1ccncc1)c1c(F)cccc1F,geom_drugs,True,batch3,-6.409528732299805,0.4206908047199249,1.3123085498809814,2.8147733211517334,2.684403419494629,0.6844444274902344,1.0,1.0,0.8823529481887817,0.0,2.3629865646362305,0.0,0.0,2.8531570434570312,0.0,0.0,0.3886206150054931,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1528225541114807,-6.409528732299805
VLCLVWUAZTVFBV-UHFFFAOYSA-N,VLCLVWUAZTVFBV,Fc1ccc(Nc2nnc(C(F)(F)F)s2)cc1Cl,geom_drugs,True,batch3,-5.453006267547607,0.3439036309719085,2.415022611618042,3.6841135025024414,2.32393479347229,0.7282867431640625,0.8447543978691101,0.5467647314071655,0.6666666865348816,1.0,1.8244491815567017,0.0,0.0088353548198938,2.185127258300781,0.3211435377597809,0.0114301312714815,0.5766620635986328,0.0,0.0,3.0,8.0,3.0,1.0,0.0,0.194979727268219,-5.453006267547607
VLKBTYIEMXMZDV-UHFFFAOYSA-N,VLKBTYIEMXMZDV,Cc1ccccc1N=C1Nc2ccccc2CS1,geom_drugs,True,batch3,-7.261482238769531,0.3030813038349151,1.860426425933838,1.2486356496810913,2.5892701148986816,0.8278709650039673,1.0,1.0,0.8333333134651184,1.0,1.953627705574036,0.0,0.0,2.993328332901001,0.6412623524665833,0.0,0.4856237471103668,1.0,0.518402099609375,7.0,21.0,2.0,1.0,0.0,0.1629628688097,-7.261482238769531
VMHVKYKHUFJZBI-UHFFFAOYSA-N,VMHVKYKHUFJZBI,Cc1ccsc1C1Nc2ccccc2C(=O)N1O,geom_drugs,True,batch3,-5.111502170562744,0.2565168440341949,4.583467483520508,4.832505226135254,1.1206579208374023,0.7946379780769348,0.7213426828384399,0.5722878575325012,0.4444444477558136,1.0,1.82257878780365,0.0,0.0,6.746229648590088,0.1537436544895172,0.0,0.7463253736495972,0.0,0.0,2.0,11.0,1.0,1.0,0.0,0.155856192111969,-5.111502170562744
VMWDBIOAPUWRNL-UHFFFAOYSA-N,VMWDBIOAPUWRNL,Cc1cc2c(cc1C)CN(c1ccccc1)C2,geom_drugs,True,batch3,-6.228372573852539,0.3331257402896881,1.4281737804412842,2.752506256103516,2.887255907058716,0.7987670302391052,1.0,1.0,0.8235294222831726,0.0,2.202528238296509,0.0,0.0,5.532895565032959,0.0,0.0,0.3792322874069214,0.0,0.0,6.0,26.0,1.0,1.0,0.0,0.133827269077301,-6.228372573852539
VMWNQDUVQKEIOC-UHFFFAOYSA-O,VMWNQDUVQKEIOC,C[NH+]1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3,geom_drugs,True,batch3,-5.802104949951172,0.2705805003643036,3.67561411857605,2.660571813583374,1.7644524574279783,0.8896631002426147,1.0,0.86733478307724,0.6000000238418579,2.0,1.9645116329193115,0.0,0.0213050786405801,5.95556116104126,0.5433533191680908,0.1421986371278762,0.4233655035495758,0.0,0.0,6.0,15.0,2.0,3.0,0.0,0.3478461503982544,-5.802104949951172
VMWNQDUVQKEIOC-ZDUSSCGKSA-O,VMWNQDUVQKEIOC,C[NH+]1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3,geom_drugs,True,batch3,-5.87464714050293,0.2839156091213226,3.828367948532105,4.060641765594482,1.2106133699417114,0.8896057605743408,1.0,0.9410965442657472,0.6499999761581421,0.0,2.1224687099456787,0.0,0.0064433082006871,6.725025177001953,0.3156100511550903,0.1439538598060608,0.2135240137577057,1.0,0.9294705986976624,4.0,15.0,2.0,3.0,0.0,0.2647257149219513,-5.87464714050293
VMWPHBAIOWWYLP-UHFFFAOYSA-N,VMWPHBAIOWWYLP,Clc1ccc(-c2cnc3n2CCCCC3)cc1,geom_drugs,True,batch3,-5.71354866027832,0.3928017318248749,3.7214159965515137,4.381292819976807,2.076373815536499,0.8031541109085083,1.0,0.9751774072647096,0.6470588445663452,1.0,1.858322739601136,0.0,0.1619337052106857,3.933136463165283,0.4968907833099365,0.1852227747440338,1.0,0.0,0.0,5.0,21.0,2.0,0.0,0.0,0.1204694882035255,-5.71354866027832
VNKDDFRRCCZWOU-UHFFFAOYSA-N,VNKDDFRRCCZWOU,Oc1ccc2ccccc2c1CN1CCOCC1,geom_drugs,True,batch3,-5.34871768951416,0.3071265816688537,3.507897138595581,2.9312856197357178,2.40295958518982,0.8216487169265747,1.0,0.8495286703109741,0.6111111044883728,1.0,1.7511850595474243,0.0,0.0,2.827257871627808,0.8167755603790283,0.0,0.415399432182312,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.2378004640340805,-5.34871768951416
VNMFLSUEYXEXKE-UHFFFAOYSA-N,VNMFLSUEYXEXKE,O=C1CC(c2ccsc2)c2cc3c(cc2N1)OCCO3,geom_drugs,True,batch3,-6.449986934661865,0.2934949398040771,2.89585280418396,4.022088527679443,2.0630853176116943,0.8620215058326721,1.0,1.0,0.75,0.0,2.131475687026977,0.0,0.0,5.028714656829834,0.4170334935188293,0.0,0.8454648852348328,0.0,0.0,4.0,18.0,3.0,3.0,0.0,0.155041754245758,-6.449986934661865
VNRQQOWKTNBCAE-UHFFFAOYSA-N,VNRQQOWKTNBCAE,Cc1csc(NC(=O)c2cccc(C)c2C)n1,geom_drugs,True,batch3,-4.770923137664795,0.3315948247909546,1.2292802333831787,1.0024092197418213,2.6824049949646,0.8008602261543274,1.0,1.0,0.9411764740943908,0.0,2.245121717453003,0.0,0.0,1.5602246522903442,0.5649248361587524,0.0,0.5660396218299866,0.0,0.0,5.0,17.0,3.0,0.0,0.0,0.1445648372173309,-4.770923137664795
VNYIRMCDZIGSSK-UHFFFAOYSA-N,VNYIRMCDZIGSSK,Fc1cccc(C2NC(=S)NC3=C2N2CCC3CC2)c1,geom_drugs,True,batch3,-6.139744281768799,0.2684966325759887,3.868155002593994,3.202098846435547,2.263877868652344,0.896114706993103,1.0,0.8495286703109741,0.550000011920929,1.0,1.871249318122864,0.0,0.0,4.101729393005371,0.7483407855033875,0.0,0.6260852217674255,0.0,0.0,6.0,18.0,3.0,3.0,0.0,0.1345058530569076,-6.139744281768799
VOECJRQTKLYAPR-UHFFFAOYSA-N,VOECJRQTKLYAPR,CC(Nc1ncccc1C#N)c1ccccc1,geom_drugs,True,batch3,-6.321549415588379,0.3547402024269104,0.2758355736732483,1.861322283744812,3.257199048995972,0.7706093192100525,1.0,1.0,1.0,0.0,2.236875534057617,0.0,0.0,2.287471055984497,0.5072458982467651,0.0,0.539103090763092,0.0,0.0,7.0,23.0,3.0,1.0,0.0,0.4723605215549469,-6.321549415588379
VOLSXVZVBJLBST-UHFFFAOYSA-N,VOLSXVZVBJLBST,S=C(NC12CC3CC(CC(C3)C1)C2)N1CCCC1,geom_drugs,True,batch3,-6.335411071777344,0.2708852887153625,2.63350510597229,3.817936182022095,2.5036821365356445,0.9188530445098876,1.0,1.0,0.7222222089767456,0.0,2.2864155769348145,0.0,0.0,5.054464817047119,0.2177992314100265,0.0,0.8322262763977051,0.0,0.0,9.0,26.0,1.0,0.0,0.0,0.1514051407575607,-6.335411071777344
VORLTYMMXXXFAP-UHFFFAOYSA-N,VORLTYMMXXXFAP,Cn1c2c(c3cc([N+](=O)[O-])ccc31)CCCC2,geom_drugs,True,batch3,-5.502561092376709,0.3455343842506408,3.6041553020477295,3.913295984268189,1.2542353868484497,0.7517992854118347,0.9027330875396729,0.6679243445396423,0.7058823704719543,0.0,2.3552653789520264,0.0,0.0,3.1461992263793945,0.0,0.0,0.7740995287895203,0.0,0.0,3.0,11.0,4.0,1.0,0.0,0.2530381083488464,-5.502561092376709
VOXZDWNPVJITMN-ZBRFXRBCSA-N,VOXZDWNPVJITMN,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,geom_drugs,True,batch3,-6.747835159301758,0.2506819665431976,2.2921509742736816,3.5605294704437256,2.4392952919006348,0.963096797466278,1.0,1.0,0.75,1.0,2.0679047107696533,0.0,0.0,7.815772533416748,0.3995509743690491,0.0,0.7878372073173523,1.0,0.9998530745506288,12.0,33.0,1.0,1.0,0.0,0.1823310703039169,-6.747835159301758
VOZPNPFLXSUMIB-UHFFFAOYSA-N,VOZPNPFLXSUMIB,O=S(=O)(c1cccs1)N1CCCc2ccccc21,geom_drugs,True,batch3,-4.485868453979492,0.2964101135730743,3.340555429458618,3.813702821731568,1.5029696226119995,0.8331755995750427,0.9466628432273864,0.598231315612793,0.6111111044883728,0.0,2.2568814754486084,0.0,0.0,3.7450649738311768,0.0,0.0,0.6853719353675842,0.0,0.0,5.0,12.0,3.0,0.0,0.0,0.3140230178833008,-4.485868453979492
VPBLOJFGPORKQA-UHFFFAOYSA-N,Carmantadine,O=C(O)C1CCN1C12CC3CC(CC(C3)C1)C2,labeled,True,batch0|batch3,-6.50753927230835,0.3713243007659912,2.244481086730957,3.6951184272766113,2.336169481277466,0.8200716972351074,1.0,1.0,0.8235294222831726,0.0,2.340949296951294,0.0,0.118112176656723,3.376372575759888,0.5987002849578857,0.1190342977643013,1.0,0.0,0.0,12.0,31.0,1.0,2.0,0.0,0.1518304646015167,-6.50753927230835
VQAHKSDVLUMPQC-UHFFFAOYSA-N,VQAHKSDVLUMPQC,Cn1cc(C(=O)Nc2ccc(F)c(Cl)c2)cn1,geom_drugs,True,batch3,-5.266439437866211,0.3836047351360321,0.986564576625824,2.615323066711426,2.919682025909424,0.7347383499145508,1.0,0.9151530861854552,0.8823529481887817,0.0,2.350904941558838,0.0,0.0,2.374688625335694,0.0,0.0,0.7319639325141907,0.0,0.0,1.0,15.0,4.0,0.0,0.0,0.1816171109676361,-5.266439437866211
VQFFETHTMKZSKT-UHFFFAOYSA-N,VQFFETHTMKZSKT,CN1CCN(Cc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch3,-4.131107807159424,0.3146202862262726,4.005373954772949,5.025757312774658,2.0100276470184326,0.8277849555015564,1.0,0.8535974025726318,0.5,0.0,2.457007884979248,0.0,0.0032978218514472,6.085544109344482,0.0,0.0528787076473236,0.3974530100822449,0.0,0.0,5.0,20.0,2.0,0.0,0.0,0.0757404044270515,-4.131107807159424
VQPJWSZWDZNVOJ-UHFFFAOYSA-N,VQPJWSZWDZNVOJ,O=C(O)C1Nc2c(O)cccc2C2C=CCC12,geom_drugs,True,batch3,-5.35942268371582,0.35765141248703,3.812665939331055,4.362188339233398,1.470996618270874,0.7349677681922913,0.9369208812713624,0.7676295638084412,0.6470588445663452,1.0,1.904255986213684,0.0,0.0,3.958396196365357,0.3420219719409942,0.0,1.0,0.0,0.0,2.0,13.0,2.0,3.0,0.0796666666865348,0.1553543210029602,-5.35942268371582
VQTGKBAJYPPULX-UHFFFAOYSA-N,VQTGKBAJYPPULX,CCCCn1c2c(c(=N)c3c1CCC3)CCC2,geom_drugs,True,batch3,-3.533476114273072,0.2071829438209533,5.176328182220459,5.201099395751953,0.8494283556938171,0.8518709540367126,0.6597269773483276,0.598231315612793,0.4117647111415863,1.0,1.795410394668579,0.0,0.0075790965929627,6.28157901763916,0.2381353378295898,0.162808358669281,0.9009658098220824,0.0,0.0,0.0,12.0,1.0,1.0,0.0,0.1393932551145553,-3.533476114273072
VQYOWZJUFOFYJJ-UHFFFAOYSA-N,VQYOWZJUFOFYJJ,c1ccc2c3c(c(CN4CCCC4)cc2c1)COC3,geom_drugs,True,batch3,-5.20151948928833,0.2858894169330597,4.028507709503174,3.868595600128174,0.6973122954368591,0.8773620128631592,0.86733478307724,0.86733478307724,0.5263158082962036,1.0,1.8609174489974976,0.0,0.09525828063488,4.488211154937744,0.6320199370384216,0.1442378759384155,1.0,1.0,0.3919788897037506,8.0,14.0,0.0,1.0,0.0,0.1608361154794693,-5.20151948928833
VRBFGTYCCJRGFM-UHFFFAOYSA-N,VRBFGTYCCJRGFM,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1,geom_drugs,True,batch3,-5.3792572021484375,0.307170033454895,3.056042194366455,4.090372085571289,2.4241509437561035,0.7976487278938293,0.9126288890838624,0.7692810893058777,0.6470588445663452,1.0,2.0519766807556152,0.0,0.0112536149099469,4.812621116638184,0.2857639491558075,0.0431194044649601,1.0,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.1815278381109237,-5.3792572021484375
VRFGGUCITZBUFC-UHFFFAOYSA-N,VRFGGUCITZBUFC,S=C(Nc1ccc2nccnc2c1)N1CCCC1,geom_drugs,True,batch3,-5.086585998535156,0.3186911046504974,2.933641195297241,4.046667098999023,1.907285213470459,0.8192974925041199,1.0,0.7935730814933777,0.7222222089767456,0.0,2.192255735397339,0.0,0.0,4.976247787475586,0.3874615728855133,0.0,1.0,0.0,0.0,2.0,14.0,3.0,2.0,0.0,0.1406730562448501,-5.086585998535156
VRFRWUMANFLDDC-UHFFFAOYSA-N,VRFRWUMANFLDDC,COc1cccc2c1C(=O)CC2NC(=O)C(F)(F)F,geom_drugs,True,batch3,-6.219346046447754,0.3518644273281097,2.486610412597656,3.735147714614868,3.065899610519409,0.7744802832603455,1.0,0.9711086750030518,0.6842105388641357,0.0,2.1075761318206787,0.0,0.0004172296903561,6.952215194702148,0.0070175351575016,0.0281855296343565,0.2201346457004547,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.3696365058422088,-6.219346046447754
VRLDCDMBIUQHOT-UHFFFAOYSA-N,VRLDCDMBIUQHOT,CC1CC(=O)C2=C(C1)Nc1ccccc1N=C2,geom_drugs,True,batch3,-7.743575096130371,0.404216319322586,3.008011102676392,2.4452884197235107,2.4371187686920166,0.7568458914756775,0.9684513211250304,0.7935730814933777,0.6470588445663452,2.0,1.8726177215576167,0.0,0.147399753332138,2.711735725402832,0.6210866570472717,0.1564519256353378,0.3407829105854034,1.0,0.4857197701931,5.0,14.0,2.0,2.0,0.0,0.2460296005010604,-7.743575096130371
VROFHBLUNQTYBC-UHFFFAOYSA-N,VROFHBLUNQTYBC,Cc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21,geom_drugs,True,batch3,-4.377443313598633,0.1743309497833252,5.3078694343566895,5.284163475036621,0.770953893661499,0.9217777848243712,0.657189667224884,0.4206956624984741,0.4000000059604645,1.0,2.025368452072144,0.0,0.0,4.00317907333374,0.448763370513916,0.0,1.0,0.0,0.0,3.0,7.0,2.0,1.0,0.0,0.1275154203176498,-4.377443313598633
VSAVFQLPHIEAFP-UHFFFAOYSA-N,VSAVFQLPHIEAFP,Oc1ccc(Br)cc1C=Nc1ccc(Cl)cc1,geom_drugs,True,batch3,-5.845967769622803,0.3280274569988251,0.7227239608764648,1.348941206932068,2.9296131134033203,0.7921720147132874,1.0,1.0,0.8823529481887817,1.0,1.8486125469207764,0.0,0.0,3.9449098110198975,0.3123315274715423,0.0,0.1629505306482315,0.0,0.0,0.0,18.0,2.0,1.0,0.0,0.2153986990451812,-5.845967769622803
VSGQPQQLYRZFGM-UHFFFAOYSA-N,VSGQPQQLYRZFGM,Cc1cc2ccccc2cc1CN1CCOCC1,geom_drugs,True,batch3,-6.260151386260986,0.3445383608341217,2.772223711013794,1.641655683517456,1.323459506034851,0.85602867603302,1.0,1.0,0.6666666865348816,1.0,1.8792537450790403,0.0,0.1287483125925064,3.6492903232574463,0.8078184127807617,0.1354123950004577,0.9496814012527466,0.0,0.0,8.0,22.0,0.0,2.0,0.0,0.1557933688163757,-6.260151386260986
VSJSDYUONJBFKG-UHFFFAOYSA-N,VSJSDYUONJBFKG,O=C(C1CC1)N1N=C2CCCCC2C1(O)C(F)(F)F,geom_drugs,True,batch3,-6.826516151428223,0.3200875222682953,0.4362114369869232,2.0536773204803467,3.16834044456482,0.8223369121551514,1.0,1.0,1.0,0.0,2.2246689796447754,0.0,0.0075892326422035,2.3361029624938965,0.8324426412582397,0.0091459387913346,0.6099534034729004,0.0,0.0,9.0,27.0,4.0,1.0,0.0,0.2281618863344192,-6.826516151428223
VSWBSWWIRNCQIJ-HUUCEWRRSA-O,VSWBSWWIRNCQIJ,C[NH+]1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1,geom_drugs,True,batch3,-5.225438594818115,0.2264241725206375,4.374290466308594,3.755762815475464,1.8389400243759155,0.9201720356941224,0.8113923072814941,0.7554835677146912,0.5,0.0,2.217462539672852,0.0,0.0068408004008233,6.703530311584473,0.6248504519462585,0.1471696197986602,0.5317703485488892,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1399278938770294,-5.225438594818115
VTKTZWABCNHGLX-UHFFFAOYSA-N,VTKTZWABCNHGLX,Cc1c(Cl)cccc1NC(=O)Cn1cccc1,geom_drugs,True,batch3,-5.695651054382324,0.3216976225376129,3.283815622329712,4.4072585105896,2.692355155944824,0.792831540107727,0.9766618609428406,0.8333140015602112,0.6470588445663452,1.0,1.814202189445496,0.0,0.0,4.788564682006836,0.2645397186279297,0.0,0.5047281980514526,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.173234224319458,-5.695651054382324
VTLMXJLHRQKLMG-GHXNOFRVSA-N,VTLMXJLHRQKLMG,Cc1cc(O)cc2c1C(=O)/C(=C/c1ccco1)O2,geom_drugs,True,batch3,-6.4469804763793945,0.3661326169967651,0.4986431002616882,1.3178819417953491,3.26717472076416,0.7440286874771118,1.0,1.0,0.9444444179534912,1.0,1.7932428121566772,0.0,0.0,5.014060497283936,0.3809540569782257,0.0,0.3216750621795654,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.3621807396411896,-6.4469804763793945
VTQJAXNKAJABAA-UHFFFAOYSA-N,VTQJAXNKAJABAA,O=C1c2ccccc2C(=O)C1c1ccc(O)cc1,geom_drugs,True,batch3,-7.01289176940918,0.3720307648181915,0.2365239262580871,1.6071250438690186,3.3908283710479736,0.7491039633750916,1.0,1.0,1.0,0.0,2.257903814315796,0.0,0.0,4.9589667320251465,0.6470047831535339,0.0,0.5169742107391357,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.1679513752460479,-7.01289176940918
VTWYPXQHBYELIH-UHFFFAOYSA-N,VTWYPXQHBYELIH,Cc1cc(F)ccc1NC(=S)NC1CCCC1,geom_drugs,True,batch3,-5.893189907073975,0.3023145794868469,1.2921953201293943,2.4611287117004395,3.3675034046173096,0.829075276851654,1.0,0.9220743179321288,0.7647058963775635,1.0,1.9044898748397827,0.0,0.0,3.280724048614502,0.0,0.0,0.2738680839538574,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1586099565029144,-5.893189907073975
VUETVEFQZBLGNC-UHFFFAOYSA-N,VUETVEFQZBLGNC,O=C(Nc1ccc(F)cc1F)Nc1ccc(F)cc1F,geom_drugs,True,batch3,-5.948100090026856,0.3218321800231933,3.5294651985168457,4.6870551109313965,1.978602290153504,0.7844874262809753,0.926291286945343,0.6955043077468872,0.6000000238418579,1.0,1.9063767194747925,0.0,0.0141861950978636,4.513707637786865,0.2042449712753296,0.0436792559921741,0.5730385184288025,0.0,0.0,2.0,12.0,3.0,1.0,0.0,0.3859980404376983,-5.948100090026856
VUGOCNWJAQLFOT-UHFFFAOYSA-N,VUGOCNWJAQLFOT,S=C(NCc1ccncc1)Nc1ccccc1,geom_drugs,True,batch3,-5.442007064819336,0.338437408208847,1.8166062831878664,3.12988018989563,3.095097064971924,0.7916272282600403,1.0,0.8454599976539612,0.7647058963775635,0.0,2.285999059677124,0.0,0.0,3.375563383102417,0.0,0.0,0.5954094529151917,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.2606230080127716,-5.442007064819336
VUMCZEWNPDDYDE-UHFFFAOYSA-N,VUMCZEWNPDDYDE,Cc1ccc(NC(=S)Nc2ccc(F)cc2)cc1C,geom_drugs,True,batch3,-5.000855445861816,0.2730669677257538,3.154064178466797,3.4956514835357666,1.248413324356079,0.884587824344635,1.0,0.8973469734191895,0.6315789222717285,1.0,1.886455535888672,0.0,0.0,3.663951873779297,0.4654698073863983,0.0,0.7809110879898071,0.0,0.0,7.0,18.0,2.0,2.0,0.0,0.2389250993728637,-5.000855445861816
VUOBDZDRUJDIRQ-UHFFFAOYSA-N,VUOBDZDRUJDIRQ,COc1cc2c(cc1OC)C(=S)NC(C)(C)C2,geom_drugs,True,batch3,-5.351099967956543,0.3114449083805084,3.258963823318481,3.975157260894776,1.8393080234527588,0.8304516077041626,1.0,0.8973469734191895,0.6470588445663452,0.0,2.267051935195923,0.0,0.0,6.906052589416504,0.317217081785202,0.0,0.4085595905780792,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1797428280115127,-5.351099967956543
VUTJNIPUDBWOLU-UHFFFAOYSA-N,VUTJNIPUDBWOLU,Cc1ccc(C(=O)NCc2ccccc2)c(F)c1F,geom_drugs,True,batch3,-5.782378196716309,0.316483587026596,1.0000206232070925,2.417982816696167,3.212191104888916,0.8226236701011658,1.0,1.0,0.8421052694320679,0.0,2.372255802154541,0.0,0.0,2.273850440979004,0.0291489325463771,0.0,0.4187457859516144,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1562303602695465,-5.782378196716309
VUVONONNFCOAPX-UHFFFAOYSA-O,VUVONONNFCOAPX,c1ccc(CN2C3=NCCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch3,-5.690095901489258,0.2463115453720092,4.261732578277588,3.138211965560913,1.305368423461914,0.9004444479942322,0.8591373562812805,0.7976417541503906,0.449999988079071,1.0,2.078885793685913,0.0,0.032489288598299,4.515137672424316,0.6572079062461853,0.050064243376255,0.6502062678337097,0.0,0.0,3.0,16.0,1.0,0.0,0.0,0.1329243779182434,-5.690095901489258
VVEDXIBGXSGGQF-UHFFFAOYSA-N,VVEDXIBGXSGGQF,Nc1nc2n(c1C(=O)c1ccccc1)CCC2,geom_drugs,True,batch3,-6.738119125366211,0.3771277666091919,0.3700113892555237,1.4117075204849243,3.1278538703918457,0.7427957057952881,1.0,1.0,1.0,0.0,2.364723443984986,0.0,0.0,1.8233659267425537,0.2782317399978637,0.0,0.5965167880058289,0.0,0.0,5.0,21.0,4.0,2.0,0.0151666663587093,0.2693509757518768,-6.738119125366211
VVFHKNPLMUVKSV-UHFFFAOYSA-N,VVFHKNPLMUVKSV,S=C(Nc1ccccc1)N1CCc2ccccc21,geom_drugs,True,batch3,-5.033140659332275,0.2735180556774139,3.8561818599700928,4.7060160636901855,2.757983446121216,0.8299354910850525,0.8469914197921753,0.6719930768013,0.5,0.0,2.106797456741333,0.0,0.0,4.956901550292969,0.1212755814194679,0.0,0.9508668184280396,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.170110747218132,-5.033140659332275
VVGIXYQMZGPIEN-UHFFFAOYSA-N,VVGIXYQMZGPIEN,CC(C)N1OC2CC1c1nc3ccccc3n1C2,geom_drugs,True,batch3,-6.257781028747559,0.3979678750038147,2.7302520275115967,4.05519962310791,2.252651691436768,0.8119283318519592,1.0,1.0,0.7777777910232544,0.0,2.381067276000977,0.0,0.1650013476610183,3.946221351623535,0.3301211297512054,0.1896471381187439,0.582984209060669,0.0,0.0,5.0,19.0,3.0,0.0,0.0,0.1386934965848922,-6.257781028747559
VVIMEFLLBGIASD-UHFFFAOYSA-N,VVIMEFLLBGIASD,CC(=O)N1CCN=C1SCc1c(F)cccc1Cl,geom_drugs,True,batch3,-6.360888481140137,0.3205079436302185,1.9093897342681885,3.154945611953736,2.2318129539489746,0.8389390707015991,1.0,0.9318031668663024,0.8333333134651184,1.0,2.0573949813842773,0.0,0.0539311915636062,4.595900535583496,0.3632296323776245,0.0877808630466461,1.0,0.0,0.0,8.0,15.0,3.0,0.0,0.0,0.1926896721124649,-6.360888481140137
VVOXFACSOCRHNP-UHFFFAOYSA-N,VVOXFACSOCRHNP,Cc1cccc2c(=O)cc(C)n(CC(N)=O)c12,geom_drugs,True,batch3,-4.274362564086914,0.2710039317607879,4.857483863830566,5.347520351409912,1.5755964517593384,0.7683727741241455,0.6979365348815918,0.6979365348815918,0.4117647111415863,1.0,1.787361741065979,0.0,0.0,6.068762302398682,0.4410634338855743,0.0,0.7762326002120972,0.0,0.0,2.0,14.0,0.0,1.0,0.0,0.1975029408931732,-4.274362564086914
VVRRCIVKIJIALN-UHFFFAOYSA-N,VVRRCIVKIJIALN,Cc1cc(C)cc(C(=O)Nc2cccnc2)c1,geom_drugs,True,batch3,-4.742748737335205,0.3522422909736633,1.2073049545288086,2.61866307258606,2.870727300643921,0.7737634181976318,1.0,1.0,0.8823529481887817,0.0,2.30447769165039,0.0,0.0,2.29709792137146,0.0,0.0,0.7294608950614929,0.0,0.0,1.0,19.0,3.0,1.0,0.0,0.1593710333108902,-4.742748737335205
VVZPWIBZIOPBLT-UHFFFAOYSA-N,VVZPWIBZIOPBLT,CC(=O)Nc1cc2c(cc1C(C)=O)OCCO2,geom_drugs,True,batch3,-6.436093330383301,0.3683532476425171,2.64736557006836,1.9320764541625977,2.318744659423828,0.74127596616745,1.0,0.8195165395736694,0.7058823704719543,1.0,1.769853115081787,0.0,0.0,4.77241849899292,0.6131500005722046,0.0,0.6371105909347534,0.0,0.0,2.0,15.0,3.0,3.0,0.0463000014424324,0.1331315636634826,-6.436093330383301
VWCLOAHMUSKHSW-UHFFFAOYSA-N,VWCLOAHMUSKHSW,ONc1cccnc1-n1nc(C(F)(F)F)cc1C(F)(F)F,geom_drugs,True,batch3,-6.536626815795898,0.2505462765693664,4.087883949279785,3.379410982131958,1.323803186416626,0.7781218886375427,0.6697560548782349,0.5467647314071655,0.4761904776096344,2.0,1.6972512006759644,0.0,0.0095351627096533,2.240838527679444,0.6504929661750793,0.0120009267702698,0.4471131861209869,0.0,0.0,0.0,8.0,2.0,0.0,0.0197999998927116,0.325196772813797,-6.536626815795898
VWCUKIMQFRFYEF-UHFFFAOYSA-N,VWCUKIMQFRFYEF,CNc1nc(-c2ccccc2)nnc1C(F)(F)F,geom_drugs,True,batch3,-6.023547649383545,0.3787682652473449,2.213043451309204,1.6775623559951782,2.275885581970215,0.7318136096000671,1.0,0.86733478307724,0.7777777910232544,1.0,1.956226825714112,0.0,0.0062860972248017,4.741874694824219,0.606792151927948,0.0113894175738096,0.2376528531312942,0.0,0.0,2.0,14.0,4.0,1.0,0.0,0.1256477683782577,-6.023547649383545
VWHOSROKGLYOOK-UHFFFAOYSA-N,VWHOSROKGLYOOK,O=[n+]1cc(-c2ccc(F)cc2)n([O-])c2c1CCC2,geom_drugs,True,batch3,-6.674084186553955,0.3707861304283142,2.40955662727356,3.772721290588379,2.386523962020874,0.7581075429916382,1.0,0.918005645275116,0.7777777910232544,1.0,1.8781157732009888,0.0,0.0356229059398174,5.057365894317627,0.0617783591151237,0.1687786430120468,0.0822839587926864,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1537737250328064,-6.674084186553955
VWJAYGIZVFLNFB-UHFFFAOYSA-N,VWJAYGIZVFLNFB,CN1CCCN(Cc2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch3,-6.59597635269165,0.2917394340038299,0.8443844318389893,2.368898391723633,3.2492568492889404,0.8782222270965576,1.0,1.0,0.8823529481887817,0.0,2.249253034591675,0.0,0.0131827592849731,5.702494144439697,0.2641009390354156,0.1261758506298065,1.0,0.0,0.0,3.0,27.0,1.0,0.0,0.0,0.1579232513904571,-6.59597635269165
VWLIDNMDXQBADT-UHFFFAOYSA-N,VWLIDNMDXQBADT,C=CCn1c(C)csc1=Nc1ccccc1C,geom_drugs,True,batch3,-5.304391860961914,0.3287269473075866,2.04556941986084,1.821412920951844,2.8875856399536133,0.835154116153717,1.0,0.94516521692276,0.7647058963775635,0.0,2.260234832763672,0.0,0.044889211654663,2.7532637119293213,0.23703134059906,0.0943713933229446,0.5256584286689758,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.1439957916736602,-5.304391860961914
VWMOLDHLDWKAPM-UHFFFAOYSA-N,VWMOLDHLDWKAPM,CCNC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O,geom_drugs,True,batch3,-4.536040782928467,0.3486005067825317,3.1181869506835938,2.289604425430298,2.486124515533448,0.7801576852798462,1.0,0.7976417541503906,0.6666666865348816,0.0,2.2183549404144287,0.0,0.0030507957562804,5.5202155113220215,0.678464949131012,0.011719481088221,0.4452049732208252,0.0,0.0,2.0,16.0,4.0,2.0,0.0,0.1369850933551788,-4.536040782928467
VWWCRLCGVZWUCI-ARJAWSKDSA-N,VWWCRLCGVZWUCI,O=C(O)/C=C\C(=O)Nc1ccc(F)c(F)c1F,geom_drugs,True,batch3,-4.235854625701904,0.4336269795894623,2.491966009140014,3.844054937362671,2.379492998123169,0.6618494391441345,0.9997039437294006,0.7445386648178101,0.7647058963775635,0.0,2.496605396270752,0.0,0.0,2.4522550106048584,0.0,0.0,0.380534678697586,0.0,0.0,3.0,13.0,4.0,3.0,0.1066666692495346,0.1545203626155853,-4.235854625701904
VXAWNYJOYYDGBG-UHFFFAOYSA-N,VXAWNYJOYYDGBG,Cc1ccc2c(c1)C(=NC1CCCCC1)c1cc3ccccc3nc1-2,geom_drugs,True,batch3,-5.615194797515869,0.2392735779285431,4.5032453536987305,5.227158546447754,1.8484691381454468,1.1227240562438965,0.9547739028930664,0.8932783007621765,0.4399999976158142,0.0,2.2846133708953857,0.0,0.0002639633894432,7.808111190795898,0.067597284913063,0.1066844016313552,0.375611662864685,0.0,0.0,3.0,16.0,1.0,0.0,0.0,0.1202871948480606,-5.615194797515869
VXHCBMYDGSQTFB-UHFFFAOYSA-N,VXHCBMYDGSQTFB,O=C(Nc1cccs1)Nc1ccc(Br)cc1F,geom_drugs,True,batch3,-5.685328006744385,0.3666102588176727,1.1253575086593628,2.3177051544189453,2.99090313911438,0.7678853273391724,1.0,0.7185952067375183,0.7647058963775635,0.0,2.276968479156494,0.0,0.0215594489127397,3.077207565307617,0.0,0.0432817414402961,0.433715671300888,0.0,0.0,2.0,12.0,3.0,1.0,0.0,0.2110446691513061,-5.685328006744385
VXVHNTWNSVPFOF-KAMYIIQDSA-N,VXVHNTWNSVPFOF,Cn1ccs/c1=N\C(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch3,-5.6551127433776855,0.3572914600372314,0.7489274144172668,2.3291211128234863,3.1787302494049072,0.7798136472702026,1.0,0.9410965442657472,0.9411764740943908,0.0,2.250953435897827,0.0,0.0217684991657733,2.795553684234619,0.0,0.0453543178737163,0.6491349339485168,0.0,0.0,2.0,16.0,4.0,1.0,0.0,0.1394686251878738,-5.6551127433776855
VYCVYQBPBQHUNX-FRKPEAEDSA-N,VYCVYQBPBQHUNX,CNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-5.719295501708984,0.3037772178649902,2.9488346576690674,3.157879114151001,1.2689348459243774,0.8104372620582581,0.9073760509490968,0.845880389213562,0.6666666865348816,0.0,2.3079984188079834,0.0,0.0048378631472587,2.999601364135742,0.0,0.0097733587026596,0.5635766386985779,0.0,0.0,5.0,14.0,1.0,1.0,0.0,0.4383823871612549,-5.719295501708984
VYDYOSZZCXJMDC-UHFFFAOYSA-N,VYDYOSZZCXJMDC,O=S(=O)(c1ccccc1F)N1CCCc2ccccc21,geom_drugs,True,batch3,-4.301141738891602,0.2555236518383026,4.218963146209717,3.739123821258545,2.483214855194092,0.8810609579086304,0.8838309645652771,0.6229586601257324,0.550000011920929,0.0,2.207603931427002,0.0,0.0,2.8892672061920166,0.6968827247619629,0.0,0.7386869192123413,0.0,0.0,5.0,12.0,3.0,0.0,0.0,0.2047425955533981,-4.301141738891602
VYIAGACEPAYPHN-UHFFFAOYSA-N,VYIAGACEPAYPHN,O=C(Nc1nccs1)c1ccc2c(c1)OCO2,geom_drugs,True,batch3,-5.772917747497559,0.3879185020923614,2.924694061279297,3.616156816482544,2.0606799125671387,0.708215057849884,0.9749765992164612,0.7198113203048706,0.7058823704719543,1.0,1.9572856426239007,0.0,0.0,4.483072757720947,0.2795602679252624,0.0,0.6714099049568176,0.0,0.0,2.0,13.0,4.0,2.0,0.006000000052154,0.1587418019771576,-5.772917747497559
VYMPRLUAIDTTBH-UHFFFAOYSA-N,VYMPRLUAIDTTBH,CC(O)(C#CCN1CCCC1)c1ccccc1,geom_drugs,True,batch3,-5.986639976501465,0.3427655398845672,1.0119575262069702,1.30988609790802,2.912391901016236,0.8381935358047485,1.0,1.0,1.0,0.0,2.2108469009399414,0.0,0.0801784619688987,4.766849994659424,0.5611097812652588,0.1481180638074875,0.2291761040687561,1.0,0.6981574296951294,9.0,26.0,2.0,2.0,0.0,0.1107143089175224,-5.986639976501465
VYOKUUZWHNNMIR-UHFFFAOYSA-O,VYOKUUZWHNNMIR,CC(C)C[NH2+]c1c2c(nc3ccccc13)CCC2,geom_drugs,True,batch3,-4.995768070220947,0.2501322031021118,4.971108913421631,4.936615467071533,0.5002186298370361,0.8751828074455261,0.88914954662323,0.8017104268074036,0.4444444477558136,1.0,2.095175743103028,0.0,0.0014975375961512,7.55469799041748,0.4061233401298523,0.1715150326490402,0.3908444046974182,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.2119866609573364,-4.995768070220947
VYQVAZGEWOMQAM-UHFFFAOYSA-N,VYQVAZGEWOMQAM,Cc1cc(=O)[nH]c2c1c(C)nn2C1CCCC1,geom_drugs,True,batch3,-5.478339195251465,0.3257284462451935,4.046131610870361,4.903382778167725,2.113744020462036,0.7861505150794983,0.9725199937820436,0.8495286703109741,0.5882353186607361,1.0,1.8996562957763672,0.0,0.0,7.217263221740723,0.1301367878913879,0.0,0.5380518436431885,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1501026004552841,-5.478339195251465
VZCFKPQQPFJZAU-UHFFFAOYSA-N,VZCFKPQQPFJZAU,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cccs1,geom_drugs,True,batch3,-3.89332127571106,0.1997451931238174,4.73720121383667,4.538846015930176,0.7696277499198914,1.0254909992218018,0.7772514224052429,0.5722878575325012,0.409090906381607,0.0,2.111749172210694,0.0,0.0041180266998708,6.499146938323975,0.2654275894165039,0.1251626014709472,1.0,0.0,0.0,2.0,11.0,2.0,2.0,0.0,0.6429893374443054,-3.89332127571106
VZDUNVJEUXQWKU-UHFFFAOYSA-N,VZDUNVJEUXQWKU,COC(=O)c1ccccc1N=C(SC)N(C)C,geom_drugs,True,batch3,-2.974999189376831,0.2299311757087707,4.3729753494262695,4.802307605743408,1.2999032735824585,0.835182785987854,0.7075452208518982,0.6201061010360718,0.4705882370471954,1.0,1.9084489345550537,0.0,0.0100791063159704,5.471194744110107,0.1758568435907364,0.0731998458504676,0.5231078267097473,0.0,0.0,2.0,11.0,1.0,1.0,0.0,0.1336839646100998,-2.974999189376831
VZOLWOQSQDTSSQ-UHFFFAOYSA-N,VZOLWOQSQDTSSQ,O=C(Cc1ccccc1F)Nc1ccc(Cl)nc1,geom_drugs,True,batch3,-6.731637954711914,0.3325984477996826,2.116705894470215,3.3883628845214844,2.322176456451416,0.7861505150794983,1.0,1.0,0.7777777910232544,1.0,2.080030918121338,0.0,0.0,3.468837261199951,0.3670307397842407,0.0,0.8212607502937317,0.0,0.0,2.0,19.0,2.0,1.0,0.0,0.1462277173995971,-6.731637954711914
VZTRDVIZZFWIHU-UHFFFAOYSA-N,VZTRDVIZZFWIHU,CC1=CC(C)(C)NC(=S)N1c1cc(C)cc(C)c1,geom_drugs,True,batch3,-3.813557147979736,0.2072346359491348,5.703708648681641,5.16689920425415,0.1078714355826377,0.9090179204940796,0.7731095552444458,0.6241747736930847,0.4444444477558136,1.0,1.9800021648406985,0.0,0.0,4.542074680328369,0.50096195936203,0.0,0.7123106122016907,0.0,0.0,3.0,13.0,2.0,1.0,0.0,0.1705980896949768,-3.813557147979736
WAAWXHBKTWLHRM-UHFFFAOYSA-O,WAAWXHBKTWLHRM,CC(=O)OC1C2CCC1C([NH+]1CCCCC1)CC2,geom_drugs,True,batch3,-5.304116725921631,0.3032422661781311,3.4116334915161133,3.61416220664978,1.3124712705612185,0.922035813331604,1.0,1.0,0.6666666865348816,0.0,2.450068235397339,0.0,0.0739612206816673,3.18655014038086,0.6718247532844543,0.0739645659923553,1.0,0.0,0.0,10.0,26.0,1.0,2.0,0.0,0.1680454015731811,-5.304116725921631
WAIDGCCWBIIWOI-UHFFFAOYSA-N,WAIDGCCWBIIWOI,Cc1ccc(NC2=Nc3ccccc3CS2)cc1,geom_drugs,True,batch3,-6.449526309967041,0.3131729364395141,1.5998649597167969,3.1873257160186768,2.496910572052002,0.8277276158332825,1.0,0.9929835200309752,0.7777777910232544,0.0,2.1055848598480225,0.0,0.0,4.275290489196777,0.0,0.0,0.7747069001197815,0.0,0.0,3.0,18.0,2.0,0.0,0.0,0.2283670455217361,-6.449526309967041
WAKHLWOJMHVUJC-FYWRMAATSA-N,WAKHLWOJMHVUJC,O/N=C(\c1ccccc1)C(O)c1ccccc1,geom_drugs,True,batch3,-6.376462936401367,0.3732005655765533,2.1161317825317383,3.31839370727539,2.269798517227173,0.7633261680603027,1.0,0.9929835200309752,0.8235294222831726,1.0,1.7952228784561155,0.0,0.0503193847835063,5.467329025268555,0.1056704819202423,0.1819234192371368,0.5325323343276978,1.0,0.6732080578804016,4.0,17.0,3.0,2.0,0.0,0.2417943775653839,-6.376462936401367
WAQPWUMSWYIYRJ-UHFFFAOYSA-O,WAQPWUMSWYIYRJ,COCCC[NH2+]c1cc(C)nc2ccccc12,geom_drugs,True,batch3,-4.900964736938477,0.3114621937274933,3.7696821689605713,4.807867527008057,2.1392414569854736,0.8224515914916992,0.942507803440094,0.7676295638084412,0.6470588445663452,1.0,1.955433011054993,0.0,0.0427520461380481,4.741170406341553,0.2765614986419678,0.1548358798027038,0.9618666768074036,0.0,0.0,1.0,13.0,2.0,1.0,0.0,0.1293441653251648,-4.900964736938477
WBAVFTVKIGUYTL-UHFFFAOYSA-N,WBAVFTVKIGUYTL,CN(C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch3,-6.079709053039551,0.3388404846191406,1.5449583530426023,1.7823213338851929,3.1338040828704834,0.806623637676239,1.0,1.0,0.7777777910232544,0.0,2.366194248199463,0.0,0.0253218375146389,2.2828292846679688,0.0779875665903091,0.0624967701733112,0.4906471073627472,0.0,0.0,2.0,22.0,3.0,2.0,0.0,0.129172071814537,-6.079709053039551
WBCDCCCAKSEIBJ-UHFFFAOYSA-N,WBCDCCCAKSEIBJ,C=C(Br)Cn1c(CC(C)C)nc2ccccc21,geom_drugs,True,batch3,-4.192916393280029,0.3479655385017395,3.1609103679656982,4.114043235778809,1.91985821723938,0.8600143194198608,1.0,0.8714034557342529,0.6470588445663452,1.0,1.8892306089401243,0.0,0.1409909576177597,3.5463438034057617,0.5518227815628052,0.1452831029891967,1.0,0.0,0.0,5.0,17.0,2.0,0.0,0.0,0.1399888098239898,-4.192916393280029
WBFLICIRVKOUBL-UHFFFAOYSA-N,WBFLICIRVKOUBL,CNC(=S)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch3,-5.513474464416504,0.2813167572021484,3.8744497299194336,4.817001819610596,2.219640254974365,0.8058494329452515,0.8932783007621765,0.8932783007621765,0.5882353186607361,2.0,1.994023323059082,0.0,0.0,6.8438639640808105,0.1099481061100959,0.0,0.7684950232505798,0.0,0.0,4.0,16.0,0.0,0.0,0.0,0.1543659418821334,-5.513474464416504
WBIVLKJODIOWTB-UHFFFAOYSA-N,WBIVLKJODIOWTB,Nc1ccccc1C(=O)N1CCc2ccccc21,geom_drugs,True,batch3,-6.816072940826416,0.3262453079223633,0.9370951652526855,2.523449659347534,2.971606969833374,0.7945519685745239,1.0,1.0,0.9444444179534912,1.0,1.9023281335830688,0.0,0.0,2.9138343334198,0.6112013459205627,0.0,0.6078457832336426,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.2250540852546692,-6.816072940826416
WBOFSICGJKUPTH-UHFFFAOYSA-N,WBOFSICGJKUPTH,Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1,geom_drugs,True,batch3,-6.686652660369873,0.322083055973053,0.910161793231964,1.6855758428573608,3.301978349685669,0.804989218711853,1.0,1.0,0.7894737124443054,1.0,2.072570323944092,0.0,0.0077130640856921,4.549220085144043,0.4722380638122558,0.012158328667283,0.1313841640949249,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1617694050073623,-6.686652660369873
WBOLWSACURXERW-UHFFFAOYSA-N,WBOLWSACURXERW,O=S(=O)(c1ccc(Cl)cc1Br)N1CCCCC1,geom_drugs,True,batch3,-6.105473518371582,0.2978439331054687,0.3452390432357788,1.9835840463638303,3.333083391189575,0.8537061214447021,1.0,1.0,0.9411764740943908,0.0,2.2510228157043457,0.0,0.0,2.7199127674102783,0.0,0.0,0.5521407723426819,0.0,0.0,9.0,25.0,3.0,0.0,0.0,0.218661829829216,-6.105473518371582
WCONCJOQCAAEKO-UHFFFAOYSA-N,WCONCJOQCAAEKO,CC1(C)Cc2ccccc2C2=NNC(=O)C2=N1,geom_drugs,True,batch3,-3.874087333679199,0.3018609285354614,4.781018257141113,5.05036211013794,1.1011408567428589,0.7454623579978943,0.7075452208518982,0.6460495591163635,0.4705882370471954,0.0,2.24666714668274,0.0,0.0,7.116089344024658,0.3130333721637726,0.0,0.703248918056488,0.0,0.0,1.0,12.0,1.0,0.0,0.0,0.1892568320035934,-3.874087333679199
WCQVLISTZJPTJV-UHFFFAOYSA-N,WCQVLISTZJPTJV,O=C(NC(=S)Nc1cccc(Cl)c1Cl)C1CC1,geom_drugs,True,batch3,-4.357809543609619,0.320158302783966,1.621514916419983,3.0731029510498047,2.8353047370910645,0.8171182870864868,1.0,1.0,0.9411764740943908,0.0,2.337428092956543,0.0,0.0,2.0218756198883057,0.3802880644798279,0.0,1.0,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.1424740701913833,-4.357809543609619
WCVHQFKRNJEWKD-UHFFFAOYSA-N,WCVHQFKRNJEWKD,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2,geom_drugs,True,batch3,-6.720029830932617,0.2978799939155578,3.083740472793579,3.778697013854981,1.657958984375,0.836215078830719,1.0,0.9929835200309752,0.7222222089767456,1.0,1.9149712324142456,0.0,0.0,4.437488555908203,0.6105700135231018,0.0,1.0,0.0,0.0,7.0,18.0,2.0,3.0,0.0,0.2247673869132995,-6.720029830932617
WDFNXEQNOIUFEP-UHFFFAOYSA-N,WDFNXEQNOIUFEP,O=C(NCCc1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch3,-5.319674491882324,0.3241958618164062,2.7671804428100586,3.1067655086517334,1.4183615446090698,0.8112401366233826,1.0,0.9970521926879884,0.6666666865348816,0.0,2.263144969940185,0.0,0.0,3.8147730827331534,0.4006389677524566,0.0,1.0,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1311189532279968,-5.319674491882324
WDFYWYRBKLWXFA-UHFFFAOYSA-N,WDFYWYRBKLWXFA,Nc1cccc(-c2nnc3n2CCCCC3)c1,geom_drugs,True,batch3,-7.416543483734131,0.3398723304271698,1.3593943119049072,1.4088528156280518,2.850796222686768,0.7767741680145264,1.0,1.0,0.8823529481887817,1.0,1.941339373588562,0.0,0.0,0.5811113715171814,0.942612886428833,0.0,1.0,0.0,0.0,4.0,24.0,3.0,2.0,0.0,0.1683242917060852,-7.416543483734131
WDPFVNILUGMNKR-UHFFFAOYSA-O,WDPFVNILUGMNKR,c1ccc2c(c1)nc1n2CCN1CC[NH+]1CCCC1,geom_drugs,True,batch3,-5.924770832061768,0.3008699119091034,3.4822781085968018,3.0574307441711426,1.8548169136047363,0.8865089416503906,1.0,0.8454599976539612,0.6315789222717285,0.0,2.20622181892395,0.0,0.0413320325314998,2.3077762126922607,0.7250251770019531,0.0504334010183811,0.7367569804191589,0.0,0.0,8.0,16.0,3.0,0.0,0.0,0.1319483369588852,-5.924770832061768
WDSQIXUDTWCQJO-UHFFFAOYSA-N,WDSQIXUDTWCQJO,CC(=O)Nc1c(C(=O)O)oc2ccc(Cl)cc12,geom_drugs,True,batch3,-5.294397830963135,0.3606473803520202,3.567081451416016,2.935941219329834,1.8055654764175413,0.7190824151039124,0.8988314270973206,0.7554835677146912,0.6470588445663452,1.0,2.0309841632843018,0.0,0.0,4.955569744110107,0.6363974809646606,0.0,0.7629824280738831,0.0,0.0,3.0,11.0,2.0,2.0,0.1302666664123535,0.250252902507782,-5.294397830963135
WDVGRZJJCSPCDM-UHFFFAOYSA-N,WDVGRZJJCSPCDM,Cc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1,geom_drugs,True,batch3,-5.7294697761535645,0.3532267808914184,4.1037468910217285,3.24081039428711,1.83020567893982,0.7243584394454956,0.8810122013092041,0.8195165395736694,0.5555555820465088,1.0,1.884562849998474,0.0,0.0025349864736199,5.733781337738037,0.6190569996833801,0.0126189542934298,0.4269038736820221,0.0,0.0,2.0,15.0,1.0,1.0,0.0149999996647238,0.1207103207707405,-5.7294697761535645
WEAYCYAIVOIUMG-UHFFFAOYSA-N,WEAYCYAIVOIUMG,Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1,geom_drugs,True,batch3,-6.459195613861084,0.3321177065372467,0.1905328780412674,1.7120550870895386,3.364574432373047,0.8001433610916138,1.0,1.0,0.9411764740943908,0.0,2.299104928970337,0.0,0.0,1.979806900024414,0.2828156352043152,0.0,0.7904482483863831,0.0,0.0,4.0,21.0,2.0,0.0,0.0,0.3985367119312286,-6.459195613861084
WEDLKOCAEPRSPJ-UHFFFAOYSA-N,WEDLKOCAEPRSPJ,NC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch3,-5.599878787994385,0.3463758826255798,3.92024040222168,4.138997077941895,1.2376691102981567,0.7215770483016968,0.8494817614555359,0.7935730814933777,0.5882353186607361,1.0,1.6964271068572998,0.0,0.0,6.027166366577148,0.1191541627049446,0.0,0.1291937083005905,0.0,0.0,2.0,14.0,1.0,2.0,0.0,0.1539239436388015,-5.599878787994385
WEFYRXKTLVGOFU-UHFFFAOYSA-N,WEFYRXKTLVGOFU,O=C(Nc1ccc2c(c1)OCO2)c1cccs1,geom_drugs,True,batch3,-5.417382717132568,0.37857386469841,2.2374329566955566,3.243979930877685,2.677649974822998,0.7205161452293396,0.9749765992164612,0.7198113203048706,0.7058823704719543,1.0,1.99424421787262,0.0,0.0,4.718653202056885,0.2172877192497253,0.0,0.4156790673732757,0.0,0.0,5.0,13.0,4.0,3.0,0.0,0.1477734744548797,-5.417382717132568
WEHNRMHVYWGLFV-UHFFFAOYSA-N,WEHNRMHVYWGLFV,O=C(NC(=S)N1CCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch3,-4.922495365142822,0.2828727662563324,3.401789665222168,4.594700336456299,2.949162244796753,0.8171756267547607,0.85101318359375,0.7076653242111206,0.5882353186607361,0.0,2.163661479949951,0.0,0.0,4.177954196929932,0.0,0.0,0.302766352891922,0.0,0.0,3.0,12.0,2.0,0.0,0.0,0.1851602345705032,-4.922495365142822
WEXJHDPBRVCLJX-UHFFFAOYSA-N,WEXJHDPBRVCLJX,CC1CCCC2(C1)NC(=S)N(c1ccccc1)N2,geom_drugs,True,batch3,-6.094790458679199,0.2853396236896515,4.0384840965271,4.224215030670166,1.372301459312439,0.8792831301689148,1.0,0.9014156460762024,0.6111111044883728,0.0,2.1037378311157227,0.0,0.0,5.683265209197998,0.1335493922233581,0.0,0.3114868402481079,0.0,0.0,7.0,20.0,3.0,0.0,0.0,0.1905566453933715,-6.094790458679199
WFICXIZBSZGSGV-UHFFFAOYSA-N,WFICXIZBSZGSGV,CN(C(=S)Nc1ccccc1)c1ccccc1,geom_drugs,True,batch3,-5.527855396270752,0.326835036277771,0.5994969010353088,1.4147162437438965,3.3233001232147217,0.8074838519096375,1.0,1.0,0.8823529481887817,0.0,2.421492576599121,0.0,0.0,1.2443469762802124,0.8808671832084656,0.0,0.7989784479141235,0.0,0.0,8.0,19.0,2.0,2.0,0.0,0.2374396175146103,-5.527855396270752
WFLGMTUABPDYOJ-UHFFFAOYSA-N,WFLGMTUABPDYOJ,CCc1cccc2sc(NC(=O)C3CC3)nc12,geom_drugs,True,batch3,-5.40118408203125,0.3259888887405395,1.5433601140975952,0.7574151158332825,2.185580015182495,0.7948960661888123,1.0,0.9192217588424684,0.8235294222831726,1.0,1.6230008602142334,0.0,0.0,3.2656311988830566,0.8406108021736145,0.0,0.235939159989357,1.0,0.7389183044433594,8.0,16.0,3.0,1.0,0.0,0.1999575048685073,-5.40118408203125
WFOGJKJRUKGBDO-UHFFFAOYSA-N,WFOGJKJRUKGBDO,O=C(Nc1cccnc1)Nc1cccc(F)c1,geom_drugs,True,batch3,-6.281406879425049,0.3786069750785827,3.591973304748535,4.217696666717529,1.4174494743347168,0.7148386836051941,0.9015638828277588,0.6707769632339478,0.6470588445663452,1.0,1.9018579721450808,0.0,0.0311584118753671,4.358932018280029,0.3256320357322693,0.0435916222631931,0.5372331142425537,0.0,0.0,4.0,12.0,3.0,2.0,0.0,0.4562080502510071,-6.281406879425049
WFWNEUHFWIIRIP-UHFFFAOYSA-N,WFWNEUHFWIIRIP,S=C(Nc1ccc(Cl)cc1Cl)N1CCCCC1,geom_drugs,True,batch3,-5.982460021972656,0.2942839860916137,0.4991025626659393,1.5223678350448608,3.407181978225708,0.860473096370697,1.0,1.0,0.9411764740943908,0.0,2.133385181427002,0.0,0.0,1.632762789726257,0.487382560968399,0.0,0.9613182544708252,0.0,0.0,4.0,22.0,2.0,2.0,0.0,0.244295448064804,-5.982460021972656
WGNXEDUAEMATKI-UHFFFAOYSA-N,WGNXEDUAEMATKI,Cc1cc(NC2CCCCC2)nc2ccccc12,geom_drugs,True,batch3,-5.515871047973633,0.3252963125705719,2.998543262481689,3.7332448959350586,1.8538132905960083,0.862078845500946,1.0,1.0,0.7777777910232544,0.0,2.3840012550354004,0.0,0.0707342326641082,3.326036214828491,0.0,0.1420314013957977,0.818179726600647,0.0,0.0,7.0,25.0,2.0,0.0,0.0,0.1130670681595802,-5.515871047973633
WGVFHSJBPDGSIX-UHFFFAOYSA-N,WGVFHSJBPDGSIX,O=C(Nc1ccncc1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,-5.512791633605957,0.37717404961586,0.6266371011734009,2.126932382583618,3.2657289505004883,0.7427383661270142,1.0,1.0,1.0,0.0,2.5621252059936523,0.0,0.0,1.843812108039856,0.1352749466896057,0.0,0.6517115831375122,0.0,0.0,2.0,19.0,3.0,1.0,0.0,0.3265314698219299,-5.512791633605957
WGXBAZPADBNZCM-UHFFFAOYSA-N,WGXBAZPADBNZCM,O=C(CSC1=NCCS1)Nc1ccccc1F,geom_drugs,True,batch3,-5.170647621154785,0.3437431752681732,2.6259052753448486,3.7476749420166016,2.650696992874145,0.7846595048904419,1.0,0.6979365348815918,0.7058823704719543,0.0,2.164726972579956,0.0,0.0,3.880913496017456,0.0,0.0,0.7410271167755127,0.0,0.0,4.0,14.0,3.0,0.0,0.0,0.1472837924957275,-5.170647621154785
WHAOIFHFUMILMM-UHFFFAOYSA-N,WHAOIFHFUMILMM,O=C(O)c1ccc(-c2ccc(O)c(F)c2)cc1,geom_drugs,True,batch3,-5.84316873550415,0.4060622155666351,2.91174578666687,4.185673713684082,2.271146774291992,0.7056057453155518,0.9998578429222108,0.918005645275116,0.7058823704719543,0.0,2.1131060123443604,0.0,0.0,1.676521062850952,0.959109365940094,0.0,0.4718267619609833,1.0,0.9427880048751832,5.0,16.0,1.0,1.0,0.0,0.1358368843793869,-5.84316873550415
WHCIMVKQIJJSOD-UHFFFAOYSA-N,WHCIMVKQIJJSOD,O=C(CN1CCCC1)Nc1cc(F)ccc1F,geom_drugs,True,batch3,-6.711484432220459,0.4203149080276489,0.2586153745651245,1.98611319065094,3.1943581104278564,0.7557275891304016,1.0,1.0,0.9411764740943908,0.0,2.323735237121582,0.0,0.1191966533660888,3.1512842178344727,0.5284027457237244,0.119267389178276,1.0,0.0,0.0,4.0,23.0,3.0,2.0,0.0,0.1713157445192337,-6.711484432220459
WHIISYUHGILSKQ-UHFFFAOYSA-N,WHIISYUHGILSKQ,COC(=O)c1c(C)[nH]c(C)c1-c1ccccc1,geom_drugs,True,batch3,-3.270621538162231,0.2525629699230194,4.788448810577393,3.878692626953125,1.1152393817901611,0.7844587564468384,0.6460495591163635,0.6460495591163635,0.4117647111415863,1.0,2.0993902683258057,0.0,0.0158954057842493,5.287269592285156,0.5072044730186462,0.0472382456064224,0.2562132775783539,0.0,0.0,7.0,11.0,0.0,0.0,0.0,0.1240529343485832,-3.270621538162231
WHPVJYFVOWHZTH-UHFFFAOYSA-O,WHPVJYFVOWHZTH,Cc1ccc(C)c(NC(=O)c2cc[n+](C)cc2)c1,geom_drugs,True,batch3,-6.096461296081543,0.3052171170711517,0.5992100834846497,1.1975715160369873,3.053086519241333,0.840659499168396,1.0,1.0,0.8888888955116272,0.0,2.285351514816284,0.0,0.0,1.2385972738265991,0.7064225673675537,0.0,0.937039852142334,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.1495052576065063,-6.096461296081543
WHSLICPSSNGCOM-UHFFFAOYSA-N,WHSLICPSSNGCOM,O=C1NC(c2ccncc2)Nc2ccccc21,geom_drugs,True,batch3,-6.589908599853516,0.396249383687973,1.873595714569092,1.2964818477630615,2.4271106719970703,0.7186809778213501,1.0,0.9929835200309752,0.8235294222831726,0.0,2.286548137664795,0.0,0.0,2.75879168510437,0.0,0.0,0.727200984954834,0.0,0.0,7.0,18.0,3.0,2.0,0.0,0.1904845535755157,-6.589908599853516
WHWZLSFABNNENI-UHFFFAOYSA-O,WHWZLSFABNNENI,NC1=NCC2c3ccccc3Cc3ccccc3[NH+]12,geom_drugs,True,batch3,-4.568000793457031,0.2715623378753662,4.661498069763184,4.444080829620361,0.6982207894325256,0.8390824198722839,0.8550686836242676,0.7935730814933777,0.5263158082962036,0.0,2.18076491355896,0.0,0.003648490877822,6.367584705352783,0.3923688530921936,0.044822558760643,0.4423779249191284,0.0,0.0,3.0,14.0,1.0,0.0,0.0,0.1409622728824615,-4.568000793457031
WIKZVRMALNXBIW-UHFFFAOYSA-N,WIKZVRMALNXBIW,Fc1cccc(NC(=S)NCc2ccccc2Cl)c1,geom_drugs,True,batch3,-6.634867668151856,0.2850761711597442,1.8826404809951784,3.2106359004974365,2.96223521232605,0.8798853158950806,1.0,1.0,0.7368420958518982,0.0,2.165205717086792,0.0,0.0,2.950633764266968,0.0,0.0,0.7565678358078003,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.3512366712093353,-6.634867668151856
WILCDRIUYQOBOS-UHFFFAOYSA-N,WILCDRIUYQOBOS,O=C1NC2(CCCC2)N=C1c1ccc(Cl)cc1,geom_drugs,True,batch3,-6.800082206726074,0.3510892987251282,0.360318660736084,1.7554587125778198,3.348088264465332,0.775225818157196,1.0,1.0,0.9411764740943908,0.0,2.2221717834472656,0.0,0.0,2.2066867351531982,0.0339144095778465,0.0,0.7612375617027283,0.0,0.0,4.0,23.0,3.0,0.0,0.0,0.1521801352500915,-6.800082206726074
WISICTTVXJMYCC-UHFFFAOYSA-O,WISICTTVXJMYCC,NC(=O)c1cc[n+](Cc2ccccc2Cl)cc1,geom_drugs,True,batch3,-7.939249038696289,0.3378980457782745,1.2227991819381714,2.646589517593384,2.9781734943389893,0.7792974710464478,1.0,1.0,0.8235294222831726,1.0,2.057990312576294,0.0,0.0,6.13674783706665,0.1143531873822212,0.0,0.4239110648632049,0.0,0.0,8.0,23.0,1.0,1.0,0.0,0.1622339487075805,-7.939249038696289
WIVRCLNIDINBEF-UHFFFAOYSA-N,WIVRCLNIDINBEF,Cc1cc(O)c2c(c1)OC(C)(C)C1=C2CC(C)CC1,geom_drugs,True,batch3,-5.291159152984619,0.2706403136253357,3.3929426670074463,2.6358509063720703,1.7853244543075562,0.9196845889091492,1.0,0.9192217588424684,0.6315789222717285,0.0,2.195001602172852,0.0,0.0,2.89896821975708,0.6167599558830261,0.0,0.4456060826778412,1.0,0.3096014559268951,8.0,17.0,2.0,2.0,0.0,0.5487099289894104,-5.291159152984619
WIYIHXHWMONCNB-UHFFFAOYSA-N,WIYIHXHWMONCNB,O=C(NC1=NCCS1)c1sc2cc(F)ccc2c1Cl,geom_drugs,True,batch3,-6.4435343742370605,0.3059311807155609,0.4553056955337524,2.108952045440674,3.0448126792907715,0.8394551873207092,1.0,0.8033018708229065,0.7894737124443054,0.0,2.316638708114624,0.0,0.0,1.7943779230117798,0.3452676236629486,0.0,0.7115330696105957,0.0,0.0,1.0,12.0,3.0,1.0,0.0,0.196093276143074,-6.4435343742370605
WJHDPSWAEXWBMD-UHFFFAOYSA-N,WJHDPSWAEXWBMD,Cc1cccc(NC(=O)c2cnn(C)c2)c1C,geom_drugs,True,batch3,-5.3528971672058105,0.348390519618988,1.6271570920944214,2.7972867488861084,3.068115234375,0.7786666750907898,1.0,1.0,0.8235294222831726,0.0,2.3118817806243896,0.0,0.0,3.758904695510864,0.0,0.0,0.4300463199615478,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1328496634960174,-5.3528971672058105
WJUVZZXJOZKWTL-UHFFFAOYSA-N,WJUVZZXJOZKWTL,c1ccc(N=C(c2cccs2)N2CCOCC2)cc1,geom_drugs,True,batch3,-4.970259189605713,0.2528868019580841,4.349708557128906,4.730124950408936,1.1651273965835571,0.8869963884353638,0.8331938982009888,0.7457547783851624,0.4736842215061188,0.0,2.109424114227295,0.0,0.027817053720355,5.060483455657959,0.1567157208919525,0.1321775317192077,0.5471786856651306,0.0,0.0,2.0,14.0,1.0,0.0,0.0,0.2032073140144348,-4.970259189605713
WKBUQRILUMGUTL-UHFFFAOYSA-N,WKBUQRILUMGUTL,CC1CCc2[nH]c3ccc(C(=O)O)cc3c2C1,geom_drugs,True,batch3,-6.489017009735107,0.3500507771968841,3.246594190597534,4.393701553344727,2.063333034515381,0.7639569640159607,1.0,1.0,0.7058823704719543,1.0,1.6925334930419922,0.0,0.0,2.9919450283050537,0.6741841435432434,0.0,1.0,0.0,0.0,5.0,22.0,1.0,1.0,0.0,0.1742870360612869,-6.489017009735107
WKFNUOKSXONBIU-UHFFFAOYSA-N,WKFNUOKSXONBIU,c1ccc2c(NC3=NCCCCS3)cccc2c1,geom_drugs,True,batch3,-5.625919818878174,0.3020571172237396,3.128774404525757,3.7127552032470703,1.73935067653656,0.846107542514801,1.0,0.8495286703109741,0.6111111044883728,0.0,2.435641050338745,0.0,0.0,2.118472099304199,0.8193442821502686,0.0,1.0,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.138544499874115,-5.625919818878174
WKGYBHXTDBHOHY-FNORWQNLSA-N,WKGYBHXTDBHOHY,C[n+]1ccccc1/C=C/c1ccc(F)c(F)c1,geom_drugs,True,batch3,-5.967834949493408,0.3283624053001404,2.689114809036255,3.765818119049072,2.6920158863067627,0.7478136420249939,0.8211530447006226,0.8211530447006226,0.5882353186607361,0.0,2.327967643737793,0.0,0.0,5.752926826477051,0.1678179204463958,0.0,0.6573279500007629,0.0,0.0,4.0,15.0,0.0,0.0,0.0,0.1382900476455688,-5.967834949493408
WKIMLBRFRFXJNX-UHFFFAOYSA-N,WKIMLBRFRFXJNX,Cc1cc(C(=O)Nc2ccc(F)cc2F)on1,geom_drugs,True,batch3,-5.710077285766602,0.4198413491249084,0.3691092431545257,2.100825786590576,3.187216281890869,0.685763418674469,1.0,0.9427330493927002,0.9411764740943908,0.0,2.556044578552246,0.0,0.0,3.1107428073883057,0.0,0.0,0.3050695955753326,0.0,0.0,1.0,16.0,4.0,2.0,0.0,0.1726127862930297,-5.710077285766602
WKNFADCGOAHBPG-UHFFFAOYSA-N,WKNFADCGOAHBPG,CN1CCC(c2c[nH]c3ccc(O)cc23)CC1,geom_drugs,True,batch3,-7.516289234161377,0.3344750702381134,1.2714852094650269,1.174477458000183,2.954179525375366,0.7988530397415161,1.0,1.0,0.8823529481887817,2.0,1.6721335649490356,0.0,0.0475833266973495,4.382290363311768,0.1460227221250534,0.1349740177392959,0.0526816025376319,0.0,0.0,8.0,28.0,2.0,3.0,0.0,0.1625054478645324,-7.516289234161377
WKQLCSGGVPLSRN-UHFFFAOYSA-N,WKQLCSGGVPLSRN,Cc1onc(-c2c(Cl)cccc2Cl)c1C(N)=O,geom_drugs,True,batch3,-7.897584915161133,0.3527691960334778,0.4513843655586242,2.1370418071746826,3.1384148597717285,0.7605735063552856,1.0,1.0,1.0,1.0,1.5809624195098877,0.0,0.0,3.128389358520508,0.0,0.0,0.527315080165863,0.0,0.0,3.0,18.0,4.0,2.0,0.1519999951124191,0.247420847415924,-7.897584915161133
WKRLQDKEXYKHJB-HFTRVMKXSA-N,WKRLQDKEXYKHJB,C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O,geom_drugs,True,batch3,-6.264448165893555,0.2594970464706421,2.240886211395264,3.640667200088501,2.486375093460083,0.92367023229599,1.0,1.0,0.800000011920929,1.0,2.0838851928710938,0.0,0.0,3.845283031463623,0.4101941585540771,0.0,0.3073160052299499,0.0,0.0,10.0,29.0,1.0,1.0,0.0,0.1245871782302856,-6.264448165893555
WKRLQDKEXYKHJB-UHFFFAOYSA-N,WKRLQDKEXYKHJB,CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O,geom_drugs,True,batch3,-6.456515312194824,0.2699843049049377,2.4097790718078613,3.5504238605499268,2.2200236320495605,0.9219498038291932,1.0,1.0,0.800000011920929,0.0,2.3133327960968018,0.0,0.0,8.22057819366455,0.3227324485778808,0.0,0.6755587458610535,0.0,0.0,9.0,30.0,1.0,0.0,0.0,0.135667622089386,-6.456515312194824
WKSHRCZDRCYJIW-UHFFFAOYSA-N,WKSHRCZDRCYJIW,Cc1cccc(NC(=O)c2ccccn2)c1C,geom_drugs,True,batch3,-5.203593254089356,0.35624560713768,0.2110492289066314,1.759609341621399,3.275409460067749,0.7687168717384338,1.0,1.0,1.0,0.0,2.2582039833068848,0.0,0.0,1.7976683378219604,0.2885507643222809,0.0,1.0,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.1427895724773407,-5.203593254089356
WKTCTEMKSBKAMW-UHFFFAOYSA-N,WKTCTEMKSBKAMW,S=C1NCCc2ccccc2C1c1ccccc1,geom_drugs,True,batch3,-4.227885723114014,0.2202024459838867,5.124344825744629,4.449014663696289,0.5941904187202454,0.8458494544029236,0.6719930768013,0.6719930768013,0.3888888955116272,0.0,2.331735849380493,0.0,0.0,6.230073928833008,0.7881898880004883,0.0,0.5653206706047058,0.0,0.0,2.0,13.0,0.0,1.0,0.0,0.1504918932914734,-4.227885723114014
WKVSCLGDEICIQO-UHFFFAOYSA-N,WKVSCLGDEICIQO,CC(C)(C)Sc1ccc2nc3c(n2c1)CCCC3,geom_drugs,True,batch3,-6.277742862701416,0.3218663930892944,1.354912519454956,2.766183853149414,2.8490424156188965,0.8962580561637878,1.0,1.0,0.8333333134651184,0.0,2.37331223487854,0.0,0.0964966267347335,4.877431869506836,0.3161638379096985,0.1949908286333084,0.5632824301719666,0.0,0.0,7.0,25.0,2.0,0.0,0.0,0.1583084315061569,-6.277742862701416
WKWGIXPLJGUAKW-UHFFFAOYSA-O,WKWGIXPLJGUAKW,CN=C1c2cc3cc(OC)ccc3n2CC[NH+]1C,geom_drugs,True,batch3,-7.319472789764404,0.3689741492271423,1.609043836593628,1.699171543121338,2.78003478050232,0.8322867155075073,1.0,1.0,0.8888888955116272,0.0,2.117699146270752,0.0,0.1303953379392624,3.891624212265015,0.584333062171936,0.1469594836235046,0.8805479407310486,0.0,0.0,6.0,21.0,4.0,2.0,0.0,0.3077130019664764,-7.319472789764404
WLCUEKRKHPLFJS-UHFFFAOYSA-N,WLCUEKRKHPLFJS,FC(F)(F)c1ccc(NC2=NCCCS2)cc1,geom_drugs,True,batch3,-5.5769572257995605,0.375022828578949,1.9910091161727903,1.82892656326294,2.541140556335449,0.7476702332496643,1.0,0.9970521926879884,0.7647058963775635,0.0,2.5752973556518555,0.0,0.0040727872401475,5.248869895935059,0.4727912545204162,0.0116324014961719,0.0151862613856792,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1372504830360412,-5.5769572257995605
WLGDEQDNCRILHR-UHFFFAOYSA-N,WLGDEQDNCRILHR,O=C(Nc1ccc(Cl)cc1Cl)c1ccc(Br)o1,geom_drugs,True,batch3,-5.685244560241699,0.3457578420639038,0.4551766216754913,2.046440601348877,3.116942882537842,0.7820501923561096,1.0,1.0,0.9411764740943908,0.0,2.5666890144348145,0.0,0.0,3.234570503234864,0.0,0.0,0.3822727501392364,0.0,0.0,1.0,16.0,3.0,2.0,0.0,0.1668260395526886,-5.685244560241699
WLNVBEPDJTXPOD-UHFFFAOYSA-N,WLNVBEPDJTXPOD,O=C(O)c1ccc2c(c1)ncn2C1CCCC1,geom_drugs,True,batch3,-5.047369956970215,0.3740877211093902,3.2855169773101807,4.359067916870117,2.190161943435669,0.7517992854118347,1.0,0.949233889579773,0.6470588445663452,1.0,1.6641507148742676,0.0,0.0316369011998176,5.317366123199463,0.070981316268444,0.194082111120224,0.4500629901885986,0.0,0.0,3.0,20.0,2.0,0.0,0.0,0.1613945662975311,-5.047369956970215
WLPKGSZZSZBCMM-UHFFFAOYSA-N,WLPKGSZZSZBCMM,FC(F)(F)c1ccccc1NC(=S)N1CCCC1,geom_drugs,True,batch3,-4.556922912597656,0.2890601754188537,4.557041645050049,3.9804775714874254,1.0724893808364868,0.8072831630706787,0.8866122364997864,0.6501182317733765,0.5,1.0,2.0015289783477783,0.0,0.0009551568655297,6.385993003845215,0.3392708301544189,0.0120825050398707,0.0855476781725883,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.2004763931035995,-4.556922912597656
WMAUAAJZSQZSJT-UHFFFAOYSA-N,WMAUAAJZSQZSJT,O=C1c2ccccc2NC(c2ccco2)N1O,geom_drugs,True,batch3,-5.47022819519043,0.3757578134536743,3.7903761863708496,3.1570754051208496,1.2516635656356812,0.7042294144630432,0.9546200037002563,0.6938678622245789,0.7058823704719543,2.0,1.811763048171997,0.0,0.0,4.149801254272461,0.4957585334777832,0.0,0.3669746220111847,0.0,0.0,5.0,12.0,4.0,2.0,0.0761333331465721,0.1865302324295044,-5.47022819519043
WMHVUSFNJBJQQB-WQLSENKSSA-N,WMHVUSFNJBJQQB,O=C1NC(=O)/C(=C/c2cccc3ccccc23)S1,geom_drugs,True,batch3,-4.452227115631104,0.3470135331153869,3.2006850242614746,4.393215656280518,2.3477723598480225,0.7661074995994568,0.9547401666641236,0.6679243445396423,0.6666666865348816,0.0,2.276185989379883,0.0,0.0,1.6068079471588137,0.4826784431934356,0.0,1.0,0.0,0.0,3.0,11.0,3.0,0.0,0.0,0.1829410642385482,-4.452227115631104
WMNKRROCQZPUEU-UHFFFAOYSA-N,WMNKRROCQZPUEU,Fc1ccccc1Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2,geom_drugs,True,batch3,-5.758313655853272,0.2286423146724701,4.68906831741333,4.218858242034912,0.2609644830226898,1.111799240112305,0.9098082184791564,0.8483126163482666,0.3846153914928436,0.0,2.182872772216797,0.0,0.001327218604274,6.126953601837158,0.7625616192817688,0.0113005330786108,0.9174947142601012,0.0,0.0,5.0,17.0,1.0,0.0,0.0,0.2767536640167236,-5.758313655853272
WMSMSBUEUGEGQN-UHFFFAOYSA-N,WMSMSBUEUGEGQN,O=C(Cc1ccsc1)NCc1ccccc1F,geom_drugs,True,batch3,-6.635158061981201,0.3492204546928406,0.7771720290184021,1.3305461406707764,3.066340923309326,0.7776057124137878,1.0,1.0,0.8823529481887817,0.0,2.327720880508423,0.0,0.0,2.019350528717041,0.3416908979415893,0.0,0.8270204067230225,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.3718658685684204,-6.635158061981201
WMUWZUMEDDBCNN-UHFFFAOYSA-N,WMUWZUMEDDBCNN,COc1ccc(C=O)cc1Cn1ccnc1C,geom_drugs,True,batch3,-6.432470321655273,0.3706967532634735,0.7936486005783081,1.296614646911621,3.223816394805908,0.773677408695221,1.0,1.0,0.8823529481887817,0.0,2.2261784076690674,0.0,0.0408589467406272,5.005123138427734,0.1369210481643676,0.1845444440841674,0.2793377041816711,0.0,0.0,7.0,25.0,3.0,1.0,0.0,0.2129164785146713,-6.432470321655273
WMWJQAJQHVDGQG-YFHOEESVSA-N,WMWJQAJQHVDGQG,O=C1NCCN/C1=C\C(=O)c1ccc(F)cc1,geom_drugs,True,batch3,-5.843528270721436,0.391428142786026,1.7784955501556396,1.383556842803955,2.3317902088165283,0.7248745560646057,1.0,0.8454599976539612,0.7647058963775635,0.0,2.338763952255249,0.0,0.0,3.336106061935425,0.0,0.0,0.3732475042343139,0.0,0.0,4.0,16.0,4.0,2.0,0.0,0.1328504979610443,-5.843528270721436
WNFHAKAQKCZPMF-UHFFFAOYSA-N,WNFHAKAQKCZPMF,Cc1cccc(N=C2N=C(N)c3ccccc32)c1,geom_drugs,True,batch3,-5.650461673736572,0.3321375548839569,2.491657018661499,1.9319332838058472,2.6374399662017822,0.7867527008056641,1.0,0.9929835200309752,0.7222222089767456,1.0,1.7961902618408203,0.0,0.0,2.345203399658203,0.6242364048957825,0.0,1.0,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.054393645375967,-5.650461673736572
WNOAUXNKOGWIJR-UHFFFAOYSA-N,WNOAUXNKOGWIJR,Cc1ccc(NC(=O)c2cnccn2)cc1C,geom_drugs,True,batch3,-4.948010444641113,0.3651720881462097,1.112824320793152,1.4632385969161987,2.921537160873413,0.7575914263725281,1.0,0.9410965442657472,0.8823529481887817,0.0,2.473569869995117,0.0,0.0,2.200024127960205,0.0,0.0,0.5314823389053345,0.0,0.0,1.0,16.0,4.0,1.0,0.0,0.161678209900856,-4.948010444641113
WNRLLIPYOXVGNC-UHFFFAOYSA-N,WNRLLIPYOXVGNC,CC1CCN(C(=S)NC2CC3CCC2C3)CC1,geom_drugs,True,batch3,-5.736642837524414,0.2773214876651764,2.981232166290283,3.937962055206299,2.317741632461548,0.8992974758148193,1.0,1.0,0.7058823704719543,0.0,2.3059287071228027,0.0,0.0,3.481201410293579,0.3976861238479614,0.0,0.7728427052497864,0.0,0.0,9.0,22.0,2.0,2.0,0.0,0.1759624034166336,-5.736642837524414
WNRVWDYOLGSJGR-UHFFFAOYSA-N,WNRVWDYOLGSJGR,O=C(Nc1ccon1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-4.444610595703125,0.3392256498336792,3.7555203437805176,2.632861614227295,2.1602325439453125,0.7095627188682556,0.7811530828475952,0.520400881767273,0.5555555820465088,1.0,2.097362518310547,0.0,0.0017006852431222,5.990384578704834,0.841282308101654,0.0119125563651323,0.4949748516082763,1.0,0.6926271915435791,5.0,9.0,4.0,2.0,0.0,0.1125112771987915,-4.444610595703125
WNYPDHFUANBOQT-UHFFFAOYSA-N,WNYPDHFUANBOQT,Cc1occc1C(=O)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch3,-5.3156352043151855,0.3331936001777649,2.681424140930176,2.5081143379211426,2.929320335388184,0.7702365517616272,0.9126288890838624,0.7692810893058777,0.6470588445663452,0.0,2.225779294967652,0.0,0.0,3.0155489444732666,0.6285470128059387,0.0,0.7408197522163391,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.1246140748262405,-5.3156352043151855
WNZLSKSGJXNFOY-UHFFFAOYSA-N,WNZLSKSGJXNFOY,S=C(Nc1ccccc1)Nc1ccc(Br)cn1,geom_drugs,True,batch3,-5.00182056427002,0.2856871485710144,4.0901947021484375,3.8278884887695312,0.7491152882575989,0.796157717704773,0.8825435638427734,0.6460495591163635,0.5882353186607361,2.0,1.9659456014633176,0.0,0.0,3.706818103790283,0.4839015603065491,0.0,0.5741534233093262,0.0,0.0,7.0,12.0,2.0,2.0,0.0,0.3475425839424133,-5.00182056427002
WORKLOZLKFFYHB-ZSOIEALJSA-N,WORKLOZLKFFYHB,Cc1cc(=O)oc2c3c(ccc12)OC/C3=N/N,geom_drugs,True,batch3,-2.9783871173858643,0.2593984603881836,6.221548557281494,5.801850318908691,1.1078096628189087,0.6976630687713623,0.3728773891925812,0.3728773891925812,0.2352941185235977,0.0,2.48254656791687,0.0,0.009731687605381,5.703414916992188,0.3446570336818695,0.0466260239481925,0.3765242099761963,0.0,0.0,4.0,7.0,0.0,1.0,0.0,0.1360373347997665,-2.9783871173858643
WPKJOTVOEGUKOZ-UHFFFAOYSA-N,WPKJOTVOEGUKOZ,O=S(=O)(c1cccc2ccccc12)N1CCSC1,geom_drugs,True,batch3,-4.658676624298096,0.30924853682518,3.292232275009156,2.777190685272217,2.093064069747925,0.8339784741401672,1.0,0.7238799929618835,0.6666666865348816,0.0,2.2427518367767334,0.0,0.0,1.3473962545394895,0.7798377275466919,0.0,1.0,0.0,0.0,5.0,15.0,3.0,0.0,0.0,0.3662270903587341,-4.658676624298096
WPOKQAYNGSQLFE-UHFFFAOYSA-N,WPOKQAYNGSQLFE,C#CC[N+]1(CC#Cc2ccccc2)CCCCC1,geom_drugs,True,batch3,-6.122243404388428,0.2776775062084198,0.1647671461105346,1.796025037765503,3.354517698287964,0.898322582244873,1.0,1.0,0.9444444179534912,0.0,2.3199498653411865,0.0,0.0,2.300102472305298,0.4010117053985595,0.0,0.8178300261497498,0.0,0.0,13.0,32.0,1.0,1.0,0.0,0.1428303271532058,-6.122243404388428
WPRRWTZCKYTGRJ-GHRIWEEISA-N,WPRRWTZCKYTGRJ,N/N=C(\c1ccccc1)c1cc(Cl)ccc1N,geom_drugs,True,batch3,-5.1248931884765625,0.2751878499984741,4.342995643615723,3.456160545349121,0.5893248915672302,0.7782078981399536,0.7457547783851624,0.7198113203048706,0.4705882370471954,1.0,2.072824239730835,0.0,0.0,4.849902153015137,0.1971451193094253,0.0,0.3632420003414154,1.0,0.6429834365844727,4.0,12.0,0.0,2.0,0.0,0.2019355297088623,-5.1248931884765625
WPVYJCYRDATDRQ-UHFFFAOYSA-O,WPVYJCYRDATDRQ,CN1CC[NH+](c2nccc3c2ncn3C)CC1,geom_drugs,True,batch3,-5.606370449066162,0.3565268218517303,2.855609655380249,2.0112974643707275,1.9625780582427976,0.7942652106285095,1.0,0.8754721879959106,0.7058823704719543,1.0,1.80530858039856,0.0,0.0668167918920517,1.8921135663986208,0.5032159686088562,0.1024726629257202,1.0,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.0957253202795982,-5.606370449066162
WPWQMODURBITKV-UHFFFAOYSA-N,WPWQMODURBITKV,Cc1cc(O)c2c3c(c(=O)oc2c1)CCC(C)C3,geom_drugs,True,batch3,-5.323541164398193,0.3361520767211914,2.820862531661988,3.7862234115600586,2.048938035964966,0.8108386993408203,1.0,0.9929835200309752,0.7777777910232544,0.0,2.259663343429565,0.0,0.0259473845362663,4.730914115905762,0.3433879911899566,0.0466183945536613,0.6783561110496521,1.0,0.9978820085525512,6.0,18.0,3.0,2.0,0.0,0.8992135524749756,-5.323541164398193
WQJPVWAGTNRUIJ-UHFFFAOYSA-N,WQJPVWAGTNRUIJ,CCCn1c(=S)[nH]c2ccc(C(F)(F)F)cc21,geom_drugs,True,batch3,-6.428586006164551,0.3595522046089172,3.505439519882202,4.659172534942627,2.3687872886657715,0.752200722694397,1.0,0.8235852122306824,0.6470588445663452,1.0,1.989857077598572,0.0,5.704324576072395e-05,7.550221443176269,0.0392285659909248,0.012939803302288,0.4568848311901092,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.211801141500473,-6.428586006164551
WQQZUXWYFKVBSK-UHFFFAOYSA-O,WQQZUXWYFKVBSK,Clc1ccc2nc(C[NH+]3CCCCC3)cn2c1,geom_drugs,True,batch3,-6.477696895599365,0.3765031695365906,0.714216411113739,2.381476402282715,2.9921107292175293,0.8174623847007751,1.0,1.0,0.9411764740943908,0.0,2.4012391567230225,0.0,0.1257280260324478,2.910963296890259,0.6359567046165466,0.1283815503120422,1.0,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.1467908024787902,-6.477696895599365
WQRVDNZVISFEBP-UHFFFAOYSA-N,WQRVDNZVISFEBP,CC1(C)CC2(CCO1)N1CC3(C)CN2CC(C)(C1)C3=O,geom_drugs,True,batch3,-5.316479682922363,0.2577505111694336,3.620440006256104,4.28287410736084,1.6484577655792236,0.9753978252410888,1.0,1.0,0.6499999761581421,1.0,2.0666775703430176,0.0,0.0200471840798854,5.306093215942383,0.0,0.1215277686715126,0.4742443859577179,0.0,0.0,8.0,25.0,3.0,1.0,0.0,0.2804136276245117,-5.316479682922363
WQYHOTVCSYGKMT-UHFFFAOYSA-N,WQYHOTVCSYGKMT,Cc1ccc(N)c(C(=O)c2ccc(Br)cc2)c1,geom_drugs,True,batch3,-5.281800746917725,0.3183381855487823,3.5085442066192627,2.655517816543579,1.08587908744812,0.7979354858398438,0.9784034490585328,0.896551251411438,0.6470588445663452,1.0,2.0210208892822266,0.0,0.0,2.87775993347168,0.7312187552452087,0.0,0.5665923357009888,1.0,0.995065450668335,6.0,14.0,1.0,1.0,0.0,0.1431443095207214,-5.281800746917725
WQYRHRAZNNRDIA-UHFFFAOYSA-N,WQYRHRAZNNRDIA,COc1cc(C(=S)N2CCOCC2)ccc1O,geom_drugs,True,batch3,-4.887338161468506,0.3288760185241699,3.2418107986450195,4.22942590713501,2.606252908706665,0.8035842180252075,0.9970183968544006,0.7716982960700989,0.6470588445663452,0.0,2.171017408370972,0.0,0.0,0.7061079144477844,0.9625220894813538,0.0,1.0,1.0,0.2517205774784088,5.0,15.0,2.0,2.0,0.0,0.1368881613016128,-4.887338161468506
WRBQVBIMQCPUQR-UHFFFAOYSA-N,WRBQVBIMQCPUQR,Cc1nccn1-c1ccc(C(F)(F)F)cc1NC=O,geom_drugs,True,batch3,-6.500304698944092,0.2975461483001709,3.362221956253052,4.148669242858887,1.8314114809036253,0.7801003456115723,0.8336142897605896,0.7461751699447632,0.5789473652839661,1.0,1.9685184955596924,0.0,0.0041561438702046,2.1736013889312744,0.0,0.0108168851584196,0.6737722754478455,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.0784574970602989,-6.500304698944092
WRCBFCPBMKOYPQ-ZROIWOOFSA-N,WRCBFCPBMKOYPQ,O=C(N/N=C1/CC2C=CCC12)c1ccc(Br)o1,geom_drugs,True,batch3,-5.387848854064941,0.3618277609348297,0.5834657549858093,1.98348605632782,3.2581653594970703,0.7743369340896606,1.0,1.0,0.9411764740943908,0.0,2.2407326698303223,0.0,0.0223067235201597,3.1237435340881348,0.0,0.0446783527731895,0.6352130770683289,0.0,0.0,5.0,20.0,4.0,1.0,0.0,0.2367787063121795,-5.387848854064941
WRCTUFLKPSXQDM-UHFFFAOYSA-N,WRCTUFLKPSXQDM,CC1(C)CCc2c([nH]c3ccccc3c2=O)O1,geom_drugs,True,batch3,-6.242026329040527,0.3597749173641205,1.528552770614624,1.41693913936615,3.005709648132324,0.764301061630249,1.0,1.0,0.8823529481887817,0.0,2.3372042179107666,0.0,0.0,2.7358829975128174,0.5925334095954895,0.0,0.5153490900993347,1.0,0.2942461371421814,5.0,19.0,3.0,2.0,0.0,0.114763006567955,-6.242026329040527
WRDTVKMHCFHGEZ-UHFFFAOYSA-N,WRDTVKMHCFHGEZ,Cc1cc(=O)[nH]c(-c2ccccc2OC(F)(F)F)n1,geom_drugs,True,batch3,-4.941215515136719,0.3251680731773376,3.634456634521485,4.7636590003967285,2.424211263656616,0.7610322833061218,0.8508930802345276,0.6460495591163635,0.5263158082962036,0.0,2.398555040359497,0.0,9.947169746737929e-05,6.985476016998291,0.0,0.0071543594822287,0.27325439453125,0.0,0.0,5.0,11.0,3.0,1.0,0.0,0.139968916773796,-4.941215515136719
WRHPNBSQUJFECI-UHFFFAOYSA-N,WRHPNBSQUJFECI,Brc1ccccc1C1N=C(c2ccccc2)NO1,geom_drugs,True,batch3,-6.033567428588867,0.3224288523197174,0.4723457098007202,1.3198471069335938,3.050370454788208,0.8137921094894409,1.0,1.0,0.9444444179534912,0.0,2.181972980499268,0.0,0.0,1.8678191900253296,0.370865136384964,0.0,0.4133525490760803,0.0,0.0,1.0,20.0,3.0,2.0,0.0,0.1186589077115058,-6.033567428588867
WRKYPBXLNCCOCV-UHFFFAOYSA-N,WRKYPBXLNCCOCV,COc1c(NC(C)=O)c2ccccc2c2ccccc12,geom_drugs,True,batch3,-4.541928291320801,0.1696466505527496,5.536436557769775,6.150948524475098,1.5577067136764526,0.8765017986297607,0.5722878575325012,0.5722878575325012,0.3000000119209289,1.0,1.897794842720032,0.0,0.0,7.692159175872803,0.0,0.0,0.614082396030426,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.1941450536251068,-4.541928291320801
WRRXMHZSISQIJD-UHFFFAOYSA-N,WRRXMHZSISQIJD,CC12CN3CC(C)(CN(C1)C3c1ccncc1)C2=O,geom_drugs,True,batch3,-5.971891403198242,0.2885749042034149,3.7180254459381104,4.508892059326172,1.8147649765014648,0.8668386936187744,1.0,0.8714034557342529,0.6315789222717285,1.0,1.867287397384644,0.0,0.0166088137775659,5.687063217163086,0.0,0.1559369266033172,0.2659685611724853,0.0,0.0,5.0,17.0,3.0,0.0,0.0,0.1356917768716812,-5.971891403198242
WRSDCKISYVXLFH-UHFFFAOYSA-N,WRSDCKISYVXLFH,COc1cccc(C(=O)Nc2ccncc2)c1,geom_drugs,True,batch3,-5.296599388122559,0.3750441372394562,0.9753973484039308,1.604589581489563,3.3867130279541016,0.7453763484954834,1.0,1.0,0.8823529481887817,0.0,2.350626468658448,0.0,0.0,2.076509952545166,0.0014938208041712,0.0,0.7365226745605469,0.0,0.0,1.0,17.0,3.0,1.0,0.0,0.1588550508022308,-5.296599388122559
WRYTWJSCSKBXDY-UHFFFAOYSA-N,WRYTWJSCSKBXDY,O=C(Nc1ccccc1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,-5.446679592132568,0.3657504618167877,0.6258328557014465,2.13363003730774,3.266125440597534,0.7568745613098145,1.0,1.0,1.0,0.0,2.569494247436523,0.0,0.0,1.848557949066162,0.1296657919883728,0.0,0.6566978096961975,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.2529175579547882,-5.446679592132568
WSNWPDSRWSLLFS-UHFFFAOYSA-N,WSNWPDSRWSLLFS,Cc1ccc(O)c(C2=NNC(O)(C(F)(F)F)C2)c1,geom_drugs,True,batch3,-7.205741882324219,0.3682772815227508,1.452985763549805,2.7928683757781982,2.9035894870758057,0.7431398034095764,1.0,0.8936986327171326,0.8888888955116272,1.0,1.8022236824035645,0.0,0.0031714490614831,1.844749093055725,0.432650476694107,0.0050196736119687,0.661650538444519,0.0,0.0,3.0,15.0,4.0,2.0,0.0808333307504654,0.2356093078851699,-7.205741882324219
WSPOMRSOLSGNFJ-AUWJEWJLSA-O,WSPOMRSOLSGNFJ,C[NH+](C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch3,-4.538507461547852,0.2188908755779266,4.814736843109131,5.07259464263916,0.9700694680213928,1.0341792106628418,0.6817218661308289,0.6817218661308289,0.380952388048172,1.0,1.8329854011535645,0.0,0.1231746077537536,3.715792179107666,0.8137288093566895,0.1316455900669098,1.0,0.0,0.0,8.0,11.0,0.0,1.0,0.0,0.2408498078584671,-4.538507461547852
WSPOMRSOLSGNFJ-UHFFFAOYSA-O,WSPOMRSOLSGNFJ,C[NH+](C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch3,-4.574368953704834,0.2124665379524231,4.675935745239258,4.428821086883545,0.3282345235347748,1.033060908317566,0.85518878698349,0.85518878698349,0.4761904776096344,1.0,1.825918674468994,0.0,0.0123809929937124,6.227625846862793,0.3898986279964447,0.1224609315395355,1.0,0.0,0.0,1.0,14.0,0.0,1.0,0.0,0.1578956991434097,-4.574368953704834
WSPOMRSOLSGNFJ-VGOFMYFVSA-O,WSPOMRSOLSGNFJ,C[NH+](C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch3,-4.574368953704834,0.2124563008546829,4.675935745239258,4.428821086883545,0.3282345235347748,1.0332329273223877,0.85518878698349,0.85518878698349,0.4761904776096344,1.0,1.825918674468994,0.0,0.0123809929937124,6.227625846862793,0.3898986279964447,0.1224609315395355,1.0,0.0,0.0,1.0,14.0,0.0,1.0,0.0,0.1578956991434097,-4.574368953704834
WSTNDGPPTDUGNO-UHFFFAOYSA-N,WSTNDGPPTDUGNO,S=C(c1nc2ccccc2[nH]1)N1CCOCC1,geom_drugs,True,batch3,-5.761710643768311,0.3338165283203125,3.23762321472168,2.557035207748413,2.503257751464844,0.7706093192100525,0.9563053250312804,0.7198113203048706,0.6470588445663452,1.0,2.087963581085205,0.0,0.0,1.87606143951416,0.9276107549667358,0.0,0.48582524061203,1.0,0.8880129456520081,4.0,13.0,2.0,2.0,0.0,0.1552284359931945,-5.761710643768311
WTWUUYLWHWEIHH-UHFFFAOYSA-N,WTWUUYLWHWEIHH,Cc1ccc(N=C2C(=O)Nc3ccccc32)c(C)c1,geom_drugs,True,batch3,-7.7480082511901855,0.2980543971061706,1.1556254625320437,2.6206815242767334,2.897125244140625,0.8359283208847046,1.0,1.0,0.8947368264198303,1.0,1.9923689365386963,0.0,0.0,3.026357412338257,0.0,0.0,0.486920028924942,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.1546727865934372,-7.7480082511901855
WTYSPZVEJRBEAA-UHFFFAOYSA-N,WTYSPZVEJRBEAA,NC(=O)c1ccccc1N=Cc1ccccc1,geom_drugs,True,batch3,-5.881687641143799,0.3538189530372619,3.12825870513916,4.248610019683838,2.232881546020508,0.7495054006576538,0.9684513211250304,0.8195165395736694,0.6470588445663452,1.0,1.7994824647903442,0.0,0.0,5.408403873443604,0.3273990750312805,0.0,0.3043270111083984,0.0,0.0,2.0,15.0,2.0,1.0,0.0,0.1222308948636055,-5.881687641143799
WUFFYAFXNGRHNO-UHFFFAOYSA-N,WUFFYAFXNGRHNO,O=C1c2ccccc2C2(c3ccc(Cl)cc3)NCCN12,geom_drugs,True,batch3,-4.926368713378906,0.3214308619499206,3.7706806659698486,4.503389835357666,1.6765905618667605,0.8754121661186218,0.930361807346344,0.7814270853996277,0.550000011920929,0.0,2.15873122215271,0.0,0.115052543580532,4.137000560760498,0.6024878621101379,0.1432915776968002,1.0,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.0829547345638275,-4.926368713378906
WUIPKVXSZJTSSV-LKTVYLICSA-N,WUIPKVXSZJTSSV,Brc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2,geom_drugs,True,batch3,-5.4095306396484375,0.2695871293544769,3.872429847717285,4.668089866638184,1.645891785621643,0.8932473063468933,1.0,0.94516521692276,0.6315789222717285,1.0,2.0797274112701416,0.0,0.0,4.172732830047607,0.4046254158020019,0.0,1.0,0.0,0.0,2.0,18.0,1.0,1.0,0.0,0.1668273210525512,-5.4095306396484375
WUJITXWOZCBJNK-UHFFFAOYSA-N,WUJITXWOZCBJNK,CC1=C(c2ccc(F)cc2)[N+](=O)C(C)(C)N1[O-],geom_drugs,True,batch3,-7.47863245010376,0.3528063297271728,1.064927101135254,2.5370516777038574,3.26082992553711,0.7627527117729187,1.0,1.0,0.9411764740943908,1.0,1.9185200929641724,0.0,0.0039758002385497,1.7256003618240356,0.5517328977584839,0.0068461713381111,1.0,1.0,0.9815723299980164,12.0,24.0,4.0,0.0,0.0,0.4199298918247223,-7.47863245010376
WUMMSECJLPPSPP-UHFFFAOYSA-N,WUMMSECJLPPSPP,Cc1ccc(NC(=O)N2CCOCC2)c(C)c1,geom_drugs,True,batch3,-6.065602779388428,0.3372098803520202,0.7080227732658386,1.2854976654052734,3.0286757946014404,0.8078566193580627,1.0,1.0,1.0,0.0,2.261976718902588,0.0,0.0236416812986135,1.6554187536239624,0.5849186778068542,0.0429245568811893,1.0,0.0,0.0,7.0,25.0,4.0,3.0,0.0,0.1416976153850555,-6.065602779388428
WUPRXKFDTRDCDB-UHFFFAOYSA-N,WUPRXKFDTRDCDB,Cc1ccccc1CSc1[nH]c(=O)ncc1C,geom_drugs,True,batch3,-5.802380084991455,0.323493480682373,2.40860915184021,3.5056490898132324,2.223133087158203,0.8015196919441223,1.0,1.0,0.7058823704719543,1.0,2.0736398696899414,0.0,0.0052854185923933,6.1344895362854,0.3614573776721954,0.0455021150410175,0.6092782616615295,0.0,0.0,5.0,22.0,0.0,1.0,0.0,0.1072680950164794,-5.802380084991455
WUWDLXZGHZSWQZ-WQLSENKSSA-N,WUWDLXZGHZSWQZ,Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1,geom_drugs,True,batch3,-6.5909929275512695,0.3408252298831939,0.6247924566268921,1.6548060178756714,3.195549488067627,0.7884731292724609,1.0,1.0,0.8888888955116272,0.0,2.1394283771514893,0.0,0.0,1.727827072143555,0.5284929275512695,0.0,0.8746864199638367,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.2169300317764282,-6.5909929275512695
WUYSOFHLTPJEGK-UHFFFAOYSA-N,WUYSOFHLTPJEGK,c1ccc(-c2nnc(NC3=NCCC3)o2)cc1,geom_drugs,True,batch3,-5.225804805755615,0.4246977567672729,0.796764612197876,1.719245433807373,3.117443799972534,0.7322150468826294,1.0,0.8413913249969482,0.8823529481887817,0.0,2.2758233547210693,0.0,0.0868401378393173,2.049656867980957,0.5815606713294983,0.1208912283182144,0.5392752289772034,1.0,0.5624620318412781,6.0,14.0,5.0,1.0,0.0551666654646396,0.1466536372900009,-5.225804805755615
WUYVEPLOPIOWLY-UHFFFAOYSA-N,WUYVEPLOPIOWLY,Fc1ccc(CNC(=S)Nc2ccccc2F)cc1,geom_drugs,True,batch3,-6.37204122543335,0.3043408095836639,2.072247266769409,3.356823682785034,2.290404796600342,0.8421505093574524,1.0,0.9439491033554076,0.7368420958518982,0.0,2.2070555686950684,0.0,0.0,3.372796535491944,0.3886471390724182,0.0,0.8078145384788513,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.273534744977951,-6.37204122543335
WVINIBXFCGMAFY-UHFFFAOYSA-N,WVINIBXFCGMAFY,Cc1ccc(C2=NC3(CCCCC3)NC2=S)cc1,geom_drugs,True,batch3,-5.112014293670654,0.2877212464809418,3.6042304039001465,4.718593597412109,2.501012325286865,0.8739784955978394,1.0,0.8495286703109741,0.6111111044883728,0.0,2.412440299987793,0.0,0.0,3.623058795928955,0.4449404180049896,0.0,1.0,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.1578321158885955,-5.112014293670654
WVNCTFYFFUWZJO-UHFFFAOYSA-N,WVNCTFYFFUWZJO,Cc1nnsc1C(=O)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch3,-5.580726623535156,0.3518576025962829,0.6987932324409485,1.3562612533569336,3.246044635772705,0.7742509245872498,1.0,1.0,0.9411764740943908,0.0,2.220374345779419,0.0,0.0,1.6922311782836914,0.5660665035247803,0.0,0.4887625873088836,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1855377405881881,-5.580726623535156
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WWFLHYZRRCCDDW-UHFFFAOYSA-N,WWFLHYZRRCCDDW,O=C1Cc2ccccc2Sc2ccc(O)cc21,geom_drugs,True,batch3,-4.785752296447754,0.3349935114383697,4.029188632965088,3.7054853439331055,1.938733696937561,0.7433691620826721,0.8333140015602112,0.7457547783851624,0.529411792755127,0.0,2.174962043762207,0.0,0.0,8.860465049743652,0.261119395494461,0.0,0.3366168439388275,0.0,0.0,2.0,14.0,0.0,0.0,0.0,0.2037269324064254,-4.785752296447754
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WYJAPUKIYAZSEM-MOPGFXCFSA-N,WYJAPUKIYAZSEM,CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32,geom_drugs,True,batch3,-3.834474563598633,0.2034459263086319,5.734989643096924,5.972105979919434,0.8772711753845215,1.0010322332382202,0.7813069820404053,0.7198113203048706,0.409090906381607,0.0,2.2742552757263184,0.0,0.00557800848037,6.738996505737305,0.462002694606781,0.1277347356081009,1.0,0.0,0.0,1.0,13.0,1.0,0.0,0.0,0.173821359872818,-3.834474563598633
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XCWMLCATGNNCAA-UHFFFAOYSA-N,XCWMLCATGNNCAA,Cc1noc(C)c1C(=O)Nc1ccc(F)cc1F,geom_drugs,True,batch3,-5.672540187835693,0.3644543886184692,2.1837406158447266,3.569666147232056,2.665205955505371,0.7474982142448425,0.9645008444786072,0.8211530447006226,0.6666666865348816,0.0,2.306013345718384,0.0,0.0,4.193243503570557,0.2180112302303314,0.0,0.7455092072486877,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1359979510307312,-5.672540187835693
XDFWSUATJFROCP-UHFFFAOYSA-O,XDFWSUATJFROCP,C[NH+](Cc1ccccc1)Cc1ccccc1F,geom_drugs,True,batch3,-6.129059791564941,0.3591314256191253,1.988208055496216,3.4825263023376465,2.310286045074463,0.8088889122009277,1.0,1.0,0.8235294222831726,0.0,2.268631219863892,0.0,0.0739751458168029,3.176772356033325,0.055607583373785,0.1479702591896057,1.0,0.0,0.0,3.0,26.0,1.0,1.0,0.0,0.1257671117782592,-6.129059791564941
XDVSFEDQGJALFS-UHFFFAOYSA-N,XDVSFEDQGJALFS,CC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch3,-4.476090908050537,0.3443228006362915,3.213972806930542,3.559289932250977,1.3401528596878052,0.7564157843589783,0.9278226494789124,0.5479808449745178,0.6315789222717285,1.0,1.929904818534851,0.0,0.0138808032497763,4.564622402191162,0.4288462400436401,0.0221105590462684,0.4214051365852356,0.0,0.0,5.0,10.0,4.0,1.0,0.0,0.1033972576260566,-4.476090908050537
XEFQLINVKFYRCS-UHFFFAOYSA-N,XEFQLINVKFYRCS,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,geom_drugs,True,batch3,-5.759871482849121,0.3464027941226959,0.2818266153335571,1.8858826160430908,3.2288572788238525,0.7812186479568481,1.0,1.0,0.8823529481887817,0.0,2.322441816329956,0.0,0.0,2.427593946456909,0.7755023837089539,0.0,1.0,1.0,0.4587430655956268,5.0,19.0,2.0,2.0,0.0,0.2339708507061004,-5.759871482849121
XEFXQIBENKOFCP-UHFFFAOYSA-N,XEFXQIBENKOFCP,O=C1c2ccccc2C(O)N1Cc1ccccc1,geom_drugs,True,batch3,-7.099954128265381,0.3440963625907898,0.535737931728363,2.215104341506958,3.1409242153167725,0.7842007279396057,1.0,1.0,0.8888888955116272,0.0,2.2210066318511963,0.0,0.0,2.524864912033081,0.0,0.0,0.7197746634483337,1.0,0.2968035340309143,5.0,23.0,3.0,2.0,0.0,0.1861297041177749,-7.099954128265381
XEGMTCOBZCGDAT-UHFFFAOYSA-N,XEGMTCOBZCGDAT,O=C1CN(C(=O)c2ccc(F)cc2)c2ccccc2N1,geom_drugs,True,batch3,-4.396927833557129,0.2694126963615417,3.9943935871124254,4.958690166473389,2.237017869949341,0.8235412240028381,0.8141247630119324,0.6967204213142395,0.5,0.0,2.42954158782959,0.0,0.0,4.564640998840332,0.266683429479599,0.0,0.6762270927429199,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.2021093815565109,-4.396927833557129
XEMCKQQTJCPSAQ-UHFFFAOYSA-N,XEMCKQQTJCPSAQ,CC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1,geom_drugs,True,batch3,-6.693678379058838,0.322930097579956,3.445919990539551,4.018253326416016,1.7591452598571775,0.7759139537811279,0.9211735129356384,0.7461751699447632,0.6666666865348816,1.0,2.0158627033233643,0.0,0.0046417471021413,1.3032994270324707,0.6671758890151978,0.0114096459001302,0.7894304394721985,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.2102266401052475,-6.693678379058838
XEOXSLNMDPYNRC-UHFFFAOYSA-O,XEOXSLNMDPYNRC,Cc1cccc(CN2C3=NCCC[NH+]3c3ccccc32)c1,geom_drugs,True,batch3,-5.828326225280762,0.25194051861763,4.155573844909668,5.1332197189331055,2.1011204719543457,0.960917592048645,1.0,0.9970521926879884,0.523809552192688,1.0,2.037971258163452,0.0,0.0019497876055538,6.39061164855957,0.1218742504715919,0.0496932193636894,0.2189872711896896,0.0,0.0,6.0,20.0,1.0,0.0,0.0,0.128637284040451,-5.828326225280762
XESLMLDZBRBXEB-UHFFFAOYSA-N,XESLMLDZBRBXEB,Cc1ccccc1N=C(NO)c1cccnc1,geom_drugs,True,batch3,-6.0613226890563965,0.369248479604721,2.2824037075042725,3.1223459243774414,1.865935444831848,0.7602580785751343,1.0,1.0,0.8235294222831726,1.0,1.61379075050354,0.0,0.0360565036535263,5.126389980316162,0.0,0.1823593378067016,0.8036938309669495,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.1523161679506302,-6.0613226890563965
XETCYTKILICTLG-UHFFFAOYSA-N,XETCYTKILICTLG,O=C(Nc1cccnc1Cl)c1ccc(Cl)cc1,geom_drugs,True,batch3,-5.513411521911621,0.3608560562133789,1.5613090991973877,3.042614698410034,2.537426471710205,0.7629534006118774,1.0,0.9548940062522888,0.8235294222831726,0.0,2.392874240875244,0.0,0.0,2.9794321060180664,0.0,0.0,0.7128528952598572,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1368979811668396,-5.513411521911621
XFFWFHZKQYRQNR-UHFFFAOYSA-N,XFFWFHZKQYRQNR,Cc1cc2ccccc2cc1CN1CCCCC1,geom_drugs,True,batch3,-6.540767192840576,0.2832355499267578,2.7528076171875,3.802180290222168,2.9993810653686523,0.8808315396308899,1.0,1.0,0.6666666865348816,1.0,1.9632205963134768,0.0,0.019045565277338,5.406501770019531,0.0,0.1286562383174896,0.5828401446342468,0.0,0.0,7.0,22.0,0.0,0.0,0.0,0.1647550165653228,-6.540767192840576
XFSBHTOAIUGPIW-UHFFFAOYSA-N,XFSBHTOAIUGPIW,C1CCN=C(NC23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch3,-6.9473958015441895,0.2946872413158417,2.116375207901001,3.2438926696777344,2.9674346446990967,0.9095340371131896,1.0,1.0,0.7222222089767456,0.0,2.253661870956421,0.0,0.0464429669082164,4.049610137939453,0.2557874917984009,0.1112557426095008,0.91022789478302,0.0,0.0,12.0,26.0,2.0,0.0,0.0,0.117709033191204,-6.9473958015441895
XFTVOHWWEQGXLS-HNNXBMFYSA-N,XFTVOHWWEQGXLS,CN1CCc2cc(Br)c(O)cc2[C@H](c2ccccc2)C1,geom_drugs,True,batch3,-6.410581588745117,0.2558349072933197,3.930932521820069,4.644071578979492,1.5988481044769287,0.9614050388336182,0.9711086750030518,0.9711086750030518,0.5,1.0,1.7528620958328247,0.0,0.0268462784588336,5.70173978805542,0.3707884550094604,0.128355324268341,0.8356900215148926,0.0,0.0,6.0,19.0,0.0,2.0,0.0,0.1931656152009964,-6.410581588745117
XFTVOHWWEQGXLS-UHFFFAOYSA-O,XFTVOHWWEQGXLS,C[NH+]1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1,geom_drugs,True,batch3,-6.614917755126953,0.2594014108181,3.937497138977051,4.890304565429688,2.117457151412964,0.9715555310249328,0.9711086750030518,0.9711086750030518,0.5,1.0,1.646769404411316,0.0,0.0384890958666801,5.385824680328369,0.4487513303756714,0.127081960439682,0.6249423623085022,0.0,0.0,8.0,19.0,0.0,2.0,0.0,0.2178113907575607,-6.614917755126953
XFYAMZGXNIYVLI-UHFFFAOYSA-N,XFYAMZGXNIYVLI,CC1=CC(C)(C)NC(=S)N1c1ccccc1C,geom_drugs,True,batch3,-4.320895195007324,0.3002327382564544,3.0523390769958496,3.9513344764709473,1.967743873596192,0.8493476510047913,1.0,1.0,0.7647058963775635,0.0,2.1741702556610107,0.0,0.0,4.855681896209717,0.325774222612381,0.0,0.759162187576294,0.0,0.0,7.0,22.0,1.0,0.0,0.0,0.2849949300289154,-4.320895195007324
XGGQLPQFCCSUJG-UHFFFAOYSA-N,XGGQLPQFCCSUJG,OC12Oc3ccccc3C=C1N1CCC2CC1,geom_drugs,True,batch3,-7.804677963256836,0.3706162869930267,1.4017518758773804,1.3035826683044434,2.761562824249268,0.7508530616760254,1.0,1.0,0.9411764740943908,0.0,2.314757823944092,0.0,0.0,1.109019160270691,0.8065661191940308,0.0,1.0,0.0,0.0,6.0,24.0,3.0,3.0,0.0,0.1418723911046981,-7.804677963256836
XGIHSLWERDNSQU-UHFFFAOYSA-N,XGIHSLWERDNSQU,O=c1[nH]c2ccccc2nc1N1CCOCC1,geom_drugs,True,batch3,-6.979123592376709,0.3728701472282409,1.04547917842865,2.5544521808624268,2.863981246948242,0.7356559038162231,1.0,0.9970521926879884,0.8823529481887817,1.0,2.0327742099761963,0.0,0.0,2.705528736114502,0.7025812268257141,0.0,1.0,0.0,0.0,5.0,19.0,5.0,3.0,0.0,0.1421545445919037,-6.979123592376709
XGKWTYNJLCEKCT-UHFFFAOYSA-N,XGKWTYNJLCEKCT,O=C(NCc1cccnc1)c1cccc(Cl)c1,geom_drugs,True,batch3,-5.640614986419678,0.3561999201774597,1.251162886619568,2.868959903717041,2.6864285469055176,0.7687742114067078,1.0,1.0,0.9411764740943908,0.0,2.417755365371704,0.0,0.0,3.336737155914306,0.0,0.0,0.5949092507362366,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.148304671049118,-5.640614986419678
XGSSHFUSSWLWTF-WJDWOHSUSA-N,XGSSHFUSSWLWTF,Fc1ccc(N/N=C2/CCSc3sccc32)c(F)c1,geom_drugs,True,batch3,-5.148155689239502,0.3075033128261566,4.042739868164063,4.917110919952393,1.678937315940857,0.835211455821991,0.996046245098114,0.6719930768013,0.5789473652839661,0.0,2.1775240898132324,0.0,0.0,5.444222450256348,0.0343590825796127,0.0,0.965733528137207,0.0,0.0,5.0,13.0,2.0,0.0,0.0,0.204625591635704,-5.148155689239502
XHHRZTKNLFQIHL-UHFFFAOYSA-N,XHHRZTKNLFQIHL,Nc1ccccc1C#CC(=O)c1ccccc1,geom_drugs,True,batch3,-5.234137535095215,0.3127767145633697,4.200140476226807,3.84838604927063,0.3422836661338806,0.7504229545593262,0.807250440120697,0.6938678622245789,0.529411792755127,1.0,1.989555835723877,0.0,0.0,5.942518711090088,0.2880524098873138,0.0,0.4903088808059692,0.0,0.0,7.0,12.0,1.0,1.0,0.0,0.136771410703659,-5.234137535095215
XHITZSIFDPYHCU-UHFFFAOYSA-N,XHITZSIFDPYHCU,CC1(C)CC(=O)C=C(Nc2ccc(F)cc2F)C1,geom_drugs,True,batch3,-6.625617980957031,0.3145758509635925,2.3994059562683105,3.611539125442505,2.166682720184326,0.8106953501701355,1.0,0.968676507472992,0.7222222089767456,1.0,1.8288366794586184,0.0,0.0,3.937524318695069,0.7175406813621521,0.0,1.0,1.0,0.8935433030128479,7.0,17.0,1.0,1.0,0.0,0.1984967589378357,-6.625617980957031
XHQCHKXLTVHDAN-UHFFFAOYSA-N,XHQCHKXLTVHDAN,S=C(NCc1cccs1)Nc1ccccc1Cl,geom_drugs,True,batch3,-2.817503929138184,0.1475348472595214,5.813724994659424,5.784637928009033,0.6549222469329834,0.8272401690483093,0.3361991941928863,0.0997052192687988,0.2352941185235977,0.0,2.3038341999053955,0.0,0.0,4.633068561553955,0.2310169041156768,0.0,0.7190001606941223,0.0,0.0,0.0,2.0,2.0,1.0,0.0,0.5196040868759155,-2.817503929138184
XHRPFARAFYNEMH-UHFFFAOYSA-N,XHRPFARAFYNEMH,CC(=O)n1c(Cl)c(NC(=O)CCl)c2ccccc21,geom_drugs,True,batch3,-4.486729145050049,0.237345665693283,4.411606788635254,5.262139797210693,1.9392657279968264,0.8158853054046631,0.6654002070426941,0.5220523476600647,0.4444444477558136,0.0,2.2430880069732666,0.0,0.0,2.7612855434417725,0.0,0.0,0.711484432220459,0.0,0.0,4.0,8.0,2.0,1.0,0.0,0.2374171018600464,-4.486729145050049
XHUKDMLVLKWTHA-UHFFFAOYSA-N,XHUKDMLVLKWTHA,Cc1occc1C(=O)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch3,-5.09967041015625,0.3478997647762298,2.049372911453247,3.649049997329712,2.3780276775360107,0.7809605598449707,1.0,0.9929835200309752,0.7368420958518982,0.0,2.175853490829468,0.0,0.0028811700176447,5.687497615814209,0.4086210131645202,0.0135326841846108,0.6995378136634827,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.2458609938621521,-5.09967041015625
XIDXXCBXINLAOT-UHFFFAOYSA-N,XIDXXCBXINLAOT,S=c1nc(C2CCCCC2)n(-c2ccccc2)[nH]1,geom_drugs,True,batch3,-4.696605682373047,0.2353466898202896,4.490519046783447,5.31347131729126,1.7570135593414309,0.8592401146888733,0.8017104268074036,0.8017104268074036,0.3888888955116272,1.0,1.7553114891052246,0.0,0.0,3.063451051712036,0.759103000164032,0.0,1.0,0.0,0.0,3.0,17.0,0.0,1.0,0.0,0.1303341686725616,-4.696605682373047
XIIGKOROQYZOQO-UHFFFAOYSA-N,XIIGKOROQYZOQO,ONC(=Nc1ccccc1)c1ccccc1Cl,geom_drugs,True,batch3,-5.341946601867676,0.3563570976257324,3.046586275100708,3.387094497680664,1.37470805644989,0.7690895795822144,1.0,0.9070757627487184,0.7058823704719543,1.0,1.8389792442321773,0.0,0.0231297276914119,5.5385050773620605,0.0,0.1815294027328491,0.8657787442207336,0.0,0.0,1.0,16.0,2.0,1.0,0.0,0.1521405577659607,-5.341946601867676
XIJZRXDBTDOULF-UHFFFAOYSA-N,XIJZRXDBTDOULF,O=C1CC(c2ccccc2)Sc2ccccc2N1,geom_drugs,True,batch3,-7.636455059051514,0.3108004331588745,0.905122935771942,2.4793739318847656,2.954193115234375,0.8161720633506775,1.0,1.0,0.9444444179534912,1.0,2.0994699001312256,0.0,0.0,2.2489476203918457,0.2230549454689026,0.0,0.6795294880867004,0.0,0.0,2.0,23.0,2.0,1.0,0.0,0.2359978407621383,-7.636455059051514
XIQYAIZNKGJCSK-UHFFFAOYSA-N,XIQYAIZNKGJCSK,FC(F)(F)c1cc(NC2CCCCC2)ccn1,geom_drugs,True,batch3,-5.789978981018066,0.3574145138263702,2.2088065147399902,3.3799614906311035,2.6926915645599365,0.767569899559021,1.0,1.0,0.7647058963775635,0.0,2.201625347137451,0.0,0.0005651606479659,6.274188995361328,0.2376433461904525,0.0120030539110302,0.5344381332397461,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.1739368438720703,-5.789978981018066
XIWKEQAHMUGEMX-UHFFFAOYSA-O,XIWKEQAHMUGEMX,OC1(c2ccccc2)C[NH2+]CCc2ccccc21,geom_drugs,True,batch3,-6.206777095794678,0.3187346160411834,3.968048095703125,3.083316802978516,1.7910561561584473,0.8385663032531738,0.9532556533813475,0.8714034557342529,0.5555555820465088,1.0,1.7483941316604614,0.0,0.0754642263054847,4.750349998474121,0.6636019945144653,0.1376280635595321,0.8490296006202698,1.0,0.7455640435218811,7.0,17.0,1.0,2.0,0.0,0.2230400592088699,-6.206777095794678
XIWZHLYNKJMLQO-UHFFFAOYSA-N,XIWZHLYNKJMLQO,C(=NC12CN3CN(CN(C3)C1)C2)c1cccs1,geom_drugs,True,batch3,-6.237391471862793,0.3528836965560913,2.58647894859314,3.8392300605773926,2.2380900382995605,0.7888172268867493,1.0,0.9232904314994812,0.7647058963775635,0.0,2.1588809490203857,0.0,0.0273780226707458,5.826882362365723,0.3379775583744049,0.1536793112754821,0.7505360841751099,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1179534047842025,-6.237391471862793
XJKMEOFFCYJCGT-UHFFFAOYSA-N,XJKMEOFFCYJCGT,Oc1c(CN2CCOCC2)ccc2ccccc12,geom_drugs,True,batch3,-6.518237113952637,0.3170128762722015,0.8995427489280701,2.406934976577759,2.916233777999878,0.8218207955360413,1.0,1.0,0.8333333134651184,0.0,2.2961604595184326,0.0,0.0,1.403409481048584,0.9429178833961488,0.0,1.0,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.1029381677508354,-6.518237113952637
XJOOMMHNYOJWCZ-UKRRQHHQSA-N,XJOOMMHNYOJWCZ,CC1=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,geom_drugs,True,batch3,-4.782462596893311,0.360573261976242,4.320013523101807,3.232501745223999,1.152232646942139,0.8295913934707642,0.9888547658920288,0.9014156460762024,0.5,0.0,2.3197336196899414,0.0,0.1141598373651504,2.3879780769348145,0.7124819159507751,0.1346184462308883,0.4235001802444458,0.0,0.0,9.0,20.0,1.0,1.0,0.0,0.1270955055952072,-4.782462596893311
XJQQDCSJVURSPE-UHFFFAOYSA-N,XJQQDCSJVURSPE,Cc1[nH]c2ccc(F)cc2c(=O)c1SC(F)(F)C(F)F,geom_drugs,True,batch3,-7.172616004943848,0.3209132254123688,1.4741498231887815,1.6730421781539917,3.018165349960327,0.8110394477844238,1.0,1.0,0.8500000238418579,1.0,2.089128971099853,0.0,0.0146165955811738,2.8520209789276123,0.6236109137535095,0.0150658395141363,0.9599187970161438,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.5364546775817871,-7.172616004943848
XJTBRRODSMDDRP-UHFFFAOYSA-N,XJTBRRODSMDDRP,O=C(NCc1ccccc1Cl)c1cnccn1,geom_drugs,True,batch3,-6.114052772521973,0.3672090768814087,0.8464459180831909,1.412545084953308,3.1392061710357666,0.7550681233406067,1.0,1.0,0.8823529481887817,0.0,2.267385005950928,0.0,0.0,0.9653813242912292,0.8645207285881042,0.0,1.0,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.9895675182342528,-6.114052772521973
XJUGRFVWBCQOFL-UHFFFAOYSA-N,XJUGRFVWBCQOFL,CNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl,geom_drugs,True,batch3,-6.530084609985352,0.3510441780090332,0.1357828378677368,1.834168791770935,3.3832573890686035,0.77528315782547,1.0,1.0,1.0,0.0,2.281089782714844,0.0,0.0,2.2176263332366943,0.0499902591109275,0.0,0.7306655645370483,0.0,0.0,3.0,18.0,4.0,1.0,0.0,0.1647847145795822,-6.530084609985352
XKBWKSXIKDPKIQ-UHFFFAOYSA-N,XKBWKSXIKDPKIQ,O=C(NCc1cccnc1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,-5.449244022369385,0.328509509563446,2.444234609603882,3.8218281269073486,2.422678232192993,0.8051326274871826,1.0,0.9946199655532836,0.7142857313156128,0.0,2.129957675933838,0.0,0.0,3.8376965522766113,0.240733340382576,0.0,0.1783508062362671,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.1615982204675674,-5.449244022369385
XKOOYYGMASECMW-UHFFFAOYSA-N,XKOOYYGMASECMW,C=CCNC(=S)Nc1cccc2ccccc12,geom_drugs,True,batch3,-4.978053569793701,0.328509509563446,3.437674760818481,4.491142749786377,2.070645809173584,0.8051326274871826,1.0,0.7716982960700989,0.6470588445663452,0.0,2.190314531326294,0.0,0.0,2.938455820083618,0.0,0.0,0.8026372194290161,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.1647218167781829,-4.978053569793701
XKVHMXSNAAHUEQ-UHFFFAOYSA-N,XKVHMXSNAAHUEQ,CN1CCCCCC1=NC1=C(C#N)CCCC1,geom_drugs,True,batch3,-5.215574741363525,0.3067001700401306,3.8767497539520255,3.036599636077881,2.095702171325684,0.8529032468795776,0.984786093235016,0.8973469734191895,0.5882353186607361,1.0,2.01967716217041,0.0,0.0493895672261714,4.21804666519165,0.177633598446846,0.1279949843883514,0.1545350402593612,0.0,0.0,8.0,18.0,1.0,0.0,0.0,0.1515780538320541,-5.215574741363525
XKXMLNIPBUIQLH-UHFFFAOYSA-N,XKXMLNIPBUIQLH,O=C(NCc1ccccn1)c1ccccc1Cl,geom_drugs,True,batch3,-4.24047327041626,0.3395247757434845,3.302931547164917,4.515470027923584,2.250812292098999,0.7672544717788696,0.9684513211250304,0.8195165395736694,0.6470588445663452,1.0,1.7524884939193726,0.0,0.0,5.710031509399414,0.1683967560529709,0.0,0.6278828978538513,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.4391271770000458,-4.24047327041626
XLBXIDLIMMBPEB-UHFFFAOYSA-N,XLBXIDLIMMBPEB,Cc1ccc(NC(=O)c2ccccc2Cl)c(Cl)c1,geom_drugs,True,batch3,-6.278132438659668,0.3090015053749084,0.1055633127689361,1.6759629249572754,3.398844718933105,0.8343799114227295,1.0,1.0,1.0,0.0,2.2580533027648926,0.0,0.0,2.049553155899048,0.110616460442543,0.0,0.7492133378982544,0.0,0.0,1.0,19.0,2.0,1.0,0.0,0.3253196477890014,-6.278132438659668
XLCMBNFBHZIBFQ-UHFFFAOYSA-N,XLCMBNFBHZIBFQ,O=C(Nc1ccccc1C(F)(F)F)C1CCCC1,geom_drugs,True,batch3,-4.688206195831299,0.3424418568611145,3.45029091835022,2.812340021133423,2.201284885406494,0.7857204079627991,0.9928765296936036,0.8495286703109741,0.5555555820465088,0.0,2.3909220695495605,0.0,0.0028767925687134,5.337672233581543,0.5284112095832825,0.0090167727321386,0.6898593306541443,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1078873202204704,-4.688206195831299
XLCYCZFQMQVQNF-UHFFFAOYSA-N,XLCYCZFQMQVQNF,CCN1CC(C)C(O)(c2ccccc2)CC1C,geom_drugs,True,batch3,-6.664488315582275,0.320170521736145,2.3913803100585938,1.8266880512237549,2.405977249145508,0.8760716915130615,1.0,1.0,0.8235294222831726,0.0,2.15749454498291,0.0,0.0742269977927208,4.36881160736084,0.5939372777938843,0.104444719851017,0.3365071713924408,1.0,0.5241813063621521,10.0,23.0,2.0,2.0,0.0,0.1267026215791702,-6.664488315582275
XLLWVRJCMPYGFW-UHFFFAOYSA-N,XLLWVRJCMPYGFW,Cc1nc(N)c(C#N)c(-c2ccccc2)c1C,geom_drugs,True,batch3,-3.8228659629821777,0.2553467750549316,5.26401424407959,4.365782260894775,1.123329520225525,0.7692903280258179,0.598231315612793,0.598231315612793,0.3529411852359772,0.0,2.412139892578125,0.0,0.0,8.288389205932617,0.4456256330013275,0.0,0.3335362374782562,0.0,0.0,4.0,12.0,0.0,0.0,0.0,0.1621249914169311,-3.8228659629821777
XLPHDPOBRNQGRS-UHFFFAOYSA-N,XLPHDPOBRNQGRS,Cc1cc(C)c(C#N)c(Nc2ccccc2F)n1,geom_drugs,True,batch3,-6.786982536315918,0.341087132692337,1.1822612285614014,1.2790359258651731,2.664524555206299,0.7881290316581726,1.0,1.0,0.9444444179534912,0.0,2.290479898452759,0.0,0.0,2.371200561523437,0.4797867238521576,0.0,0.2745196521282196,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.3002683222293854,-6.786982536315918
XLYJHPYDNLYTRN-UHFFFAOYSA-N,XLYJHPYDNLYTRN,COc1ccc2c(c1)C(NC(C)=O)C(=O)N2C,geom_drugs,True,batch3,-5.835461139678955,0.2983435690402984,3.788595199584961,3.2752389907836914,2.48828125,0.7627813816070557,0.7893974184989929,0.6719930768013,0.529411792755127,1.0,1.926911473274231,0.0,0.0,4.816201686859131,0.5752378702163696,0.0,0.3643474876880646,0.0,0.0,2.0,13.0,2.0,3.0,0.0,0.1716218590736389,-5.835461139678955
XMFGYLAMMVOART-UHFFFAOYSA-N,XMFGYLAMMVOART,Cc1noc(C)c1C(=O)Nc1ccc(F)cc1,geom_drugs,True,batch3,-4.862678527832031,0.3410890698432922,3.183349370956421,4.535802841186523,2.273833990097046,0.7297777533531189,0.8141247630119324,0.6707769632339478,0.5882353186607361,0.0,2.1456093788146973,0.0,0.0,4.713935375213623,0.2530339956283569,0.0,0.5721434354782104,0.0,0.0,2.0,12.0,2.0,0.0,0.0,0.1386401057243347,-4.862678527832031
XMOFXXWQTOIWRT-UHFFFAOYSA-N,XMOFXXWQTOIWRT,Nc1nc(C23CC4CCC(CC(C4)C2)C3)cs1,geom_drugs,True,batch3,-7.374382972717285,0.3094961643218994,1.71531879901886,1.4779332876205444,2.86718225479126,0.833577036857605,1.0,1.0,0.8235294222831726,0.0,2.24647855758667,0.0,0.0,4.5048651695251465,0.5732713341712952,0.0,0.4079510867595672,0.0,0.0,11.0,31.0,1.0,0.0,0.0,0.1043477356433868,-7.374382972717285
XMUOAVOTTRCNEM-UHFFFAOYSA-N,XMUOAVOTTRCNEM,C1=CC2c3ccccc3NC(c3ccncc3)C2C1,geom_drugs,True,batch3,-5.197862148284912,0.2742919325828552,4.346354007720947,3.4133129119873047,0.6397170424461365,0.8478566408157349,0.9328991174697876,0.8454599976539612,0.5263158082962036,1.0,1.8102062940597528,0.0,0.0,3.647392511367798,0.478259265422821,0.0,0.5056983232498169,0.0,0.0,2.0,16.0,1.0,1.0,0.0,0.1263423711061477,-5.197862148284912
XMUUKICISYQMLI-UHFFFAOYSA-N,XMUUKICISYQMLI,O=C1Nc2ccc(Br)cc2C1(O)c1ccc(F)cc1,geom_drugs,True,batch3,-6.004212379455566,0.2658939063549042,4.169846534729004,4.97480583190918,1.6638753414154053,0.8154265284538269,0.8583416938781738,0.7709025740623474,0.5263158082962036,2.0,1.960396409034729,0.0,0.0,5.038815021514893,0.3863956928253174,0.0,0.8258150815963745,0.0,0.0,3.0,11.0,1.0,2.0,0.0,0.166759118437767,-6.004212379455566
XMUVBCRJUTWCJJ-UHFFFAOYSA-N,XMUVBCRJUTWCJJ,O=C(Cc1ncon1)Nc1ccc(F)c(F)c1F,geom_drugs,True,batch3,-5.268412590026856,0.4149182736873626,0.5746921896934509,2.17850112915039,3.047463178634644,0.6931613087654114,1.0,0.9427330493927002,0.9444444179534912,0.0,2.582242250442505,0.0,0.0,1.7441753149032593,0.399707168340683,0.0,1.0,0.0,0.0,4.0,16.0,5.0,2.0,0.1336666643619537,0.1799830943346023,-5.268412590026856
XMYDQZMDMBKIEW-UHFFFAOYSA-N,XMYDQZMDMBKIEW,CC1(C)Cc2ccccc2-c2[nH]c(=S)[nH]c(=O)c21,geom_drugs,True,batch3,-5.551040172576904,0.2653872966766357,4.324435234069824,4.5090107917785645,1.0293976068496704,0.8166021704673767,0.8195165395736694,0.8195165395736694,0.5,1.0,1.788215160369873,0.0,0.0,6.290364265441895,0.4007675647735595,0.0,0.669693648815155,0.0,0.0,2.0,15.0,0.0,1.0,0.0,0.1607860177755355,-5.551040172576904
XNGGBOVUGMQDFI-UHFFFAOYSA-N,XNGGBOVUGMQDFI,CC1=CC(c2ccccc2)=Nc2ccc(C)cc2N1,geom_drugs,True,batch3,-5.185414791107178,0.2459644228219986,3.970944881439209,3.00618577003479,1.655070424079895,0.8607311844825745,0.807250440120697,0.7457547783851624,0.4736842215061188,0.0,2.2909865379333496,0.0,0.0,5.197425842285156,0.8772139549255371,0.0,0.3718087077140808,0.0,0.0,5.0,14.0,1.0,1.0,0.0,0.1207207143306732,-5.185414791107178
XNJKQPNUHSUWJJ-UHFFFAOYSA-N,XNJKQPNUHSUWJJ,CCN1CNC(=S)N(c2ccccc2OC)C1,geom_drugs,True,batch3,-6.639927864074707,0.3037243187427521,1.0636945962905884,2.623255491256714,3.209125518798828,0.826867401599884,1.0,1.0,0.9411764740943908,1.0,2.0395357608795166,0.0,0.0,2.5668537616729736,0.0,0.0,0.8569836020469666,0.0,0.0,8.0,23.0,4.0,2.0,0.0,0.1833032965660095,-6.639927864074707
XNKGDDGQRYAYNK-UHFFFAOYSA-N,XNKGDDGQRYAYNK,O=C(Nc1ccccc1)N1CCSc2cc(Cl)ccc21,geom_drugs,True,batch3,-5.1229634284973145,0.2841191589832306,4.086788177490234,3.9724137783050537,0.6023707985877991,0.913089632987976,1.0,0.9192217588424684,0.6499999761581421,0.0,2.1536684036254883,0.0,0.0254959613084793,4.090532302856445,0.3441676199436188,0.0310867633670568,0.2811925709247589,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.1282835751771927,-5.1229634284973145
XNMRPWZYTMZSDO-UHFFFAOYSA-N,XNMRPWZYTMZSDO,c1ccc(CN=C2Nc3ccccc3CS2)nc1,geom_drugs,True,batch3,-5.597796440124512,0.324495792388916,0.8371585607528687,1.3447401523590088,3.228514671325684,0.8108100295066833,1.0,1.0,0.8888888955116272,0.0,2.330904006958008,0.0,0.0,3.361160516738892,0.2339052259922027,0.0,0.3068256378173828,0.0,0.0,3.0,18.0,3.0,1.0,0.0,0.078842207789421,-5.597796440124512
XOIQLBAJZANGKX-UHFFFAOYSA-N,XOIQLBAJZANGKX,Brc1ccc(NC2=Nc3ccccc3CC2)cc1,geom_drugs,True,batch3,-6.534250259399414,0.2994430661201477,1.6863701343536377,2.9889609813690186,2.7154035568237305,0.8336631059646606,1.0,1.0,0.7777777910232544,1.0,1.937966227531433,0.0,0.0,3.047015905380249,0.629094123840332,0.0,1.0,0.0,0.0,3.0,21.0,2.0,1.0,0.0,0.1877986937761306,-6.534250259399414
XOMBXKRLKULZBZ-UHFFFAOYSA-N,XOMBXKRLKULZBZ,Oc1ccccc1-c1nnc2n1CCCCC2,geom_drugs,True,batch3,-7.558075904846191,0.352169394493103,1.015099048614502,1.332636475563049,2.893072366714477,0.7613189816474915,1.0,1.0,1.0,1.0,1.814455270767212,0.0,0.0,3.982020616531372,0.2842589914798736,0.0,0.1198123767971992,0.0,0.0,3.0,24.0,4.0,2.0,0.0,0.1643562465906143,-7.558075904846191
XOMSYCDCRFEWJS-UHFFFAOYSA-N,XOMSYCDCRFEWJS,CCC1=[N+](C)c2cccc3cccc(c23)N1C,geom_drugs,True,batch3,-3.984586715698242,0.273416519165039,5.922220706939697,5.694631576538086,0.3471246361732483,0.786810040473938,0.7252912521362305,0.6022999882698059,0.4117647111415863,0.0,2.238950252532959,0.0,0.0,4.797515869140625,0.2653806507587433,0.0,1.0,0.0,0.0,1.0,14.0,2.0,0.0,0.0,0.15150748193264,-3.984586715698242
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XOWQPZPHXNVGLP-UHFFFAOYSA-N,XOWQPZPHXNVGLP,COC(=O)C1(c2ccc(F)cc2)CCCNC1,geom_drugs,True,batch3,-6.237063884735107,0.3708022236824035,1.499708652496338,2.871800184249878,2.694443941116333,0.7869820594787598,1.0,1.0,0.9411764740943908,1.0,2.0135653018951416,0.0,0.0863112285733223,3.969998836517334,0.4924754798412323,0.1001014560461044,0.783048152923584,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.2883885502815246,-6.237063884735107
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XTGZNBRRAXXHQQ-UHFFFAOYSA-N,XTGZNBRRAXXHQQ,CNC(=O)N(C1=NCC(C)S1)c1ccc(F)cc1F,geom_drugs,True,batch3,-4.229834079742432,0.2584875226020813,4.314066410064697,4.617630481719971,1.121505618095398,0.8418351411819458,0.8347253203392029,0.598231315612793,0.4736842215061188,1.0,2.060488700866699,0.0,0.0117349447682499,5.483373641967773,0.3456331491470337,0.0432077534496784,0.7281436324119568,0.0,0.0,4.0,11.0,2.0,1.0,0.0,0.129820242524147,-4.229834079742432
XTPWICDBNDGMGM-UHFFFAOYSA-N,XTPWICDBNDGMGM,ONC(=Nc1ccc(Cl)cc1)c1ccccc1Cl,geom_drugs,True,batch3,-5.378000259399414,0.3147355020046234,2.65598464012146,3.199605703353882,1.610434889793396,0.823655903339386,1.0,0.9548940062522888,0.7222222089767456,1.0,1.9460800886154173,0.0,0.0198423136025667,5.663418292999268,0.0,0.1809229552745819,0.8065670728683472,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.1278040558099746,-5.378000259399414
XUGBVOQELOCFBP-UHFFFAOYSA-N,XUGBVOQELOCFBP,O=C(CN1CCOc2ccccc21)NC1CC1,geom_drugs,True,batch3,-6.490830421447754,0.345624566078186,0.1416404694318771,1.6900166273117063,3.365438938140869,0.7822222113609314,1.0,1.0,1.0,0.0,2.3124442100524902,0.0,0.0,0.2556118369102478,0.991914927959442,0.0,1.0,1.0,0.8060299754142761,13.0,27.0,4.0,3.0,0.0,0.3572531640529632,-6.490830421447754
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XUPMKOHPSONMGP-UHFFFAOYSA-N,XUPMKOHPSONMGP,NC(=O)c1cc(Cl)cn(-c2ccccc2)c1=O,geom_drugs,True,batch3,-6.271996021270752,0.3576973080635071,2.745676040649414,1.9510468244552608,2.06454086303711,0.7349103689193726,0.9369208812713624,0.8195165395736694,0.6470588445663452,1.0,1.9299286603927608,0.0,0.0,2.372387647628784,0.7042130827903748,0.0,0.7231853604316711,0.0,0.0,4.0,15.0,2.0,1.0,0.0424166657030582,0.2644343078136444,-6.271996021270752
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XVIUKCDSHXKHEU-UHFFFAOYSA-N,XVIUKCDSHXKHEU,O=C(NC1CCCc2ccccc21)C1CCCO1,geom_drugs,True,batch3,-5.18035888671875,0.2905686795711517,3.369714975357056,2.605602741241455,1.6050617694854736,0.8487455248832703,1.0,0.8495286703109741,0.6111111044883728,1.0,1.843173623085022,0.0,0.0,1.1008763313293457,0.8382264971733093,0.0,1.0,1.0,0.9930419325828552,4.0,18.0,3.0,2.0,0.0,0.1530983000993728,-5.18035888671875
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XVYSWTLMGNJWKT-FZSIALSZSA-N,XVYSWTLMGNJWKT,Clc1cncc(Cl)c1N/N=C/c1ccncc1,geom_drugs,True,batch3,-5.908431053161621,0.3506719172000885,1.3992071151733398,1.552662372589111,2.671349287033081,0.7631828188896179,1.0,0.9548940062522888,0.8235294222831726,1.0,2.0559356212615967,0.0,0.0,2.6539156436920166,0.7902157306671143,0.0,0.5099424719810486,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.2104715555906295,-5.908431053161621
XVZIHQVGGWLINC-WDZFZDKYSA-N,XVZIHQVGGWLINC,Cc1ncc(/C=C2\C(=O)Nc3ccccc32)[nH]1,geom_drugs,True,batch3,-6.443414211273193,0.3780124187469482,0.2529809474945068,1.9294229745864868,3.1916983127593994,0.7163870930671692,1.0,1.0,0.9411764740943908,2.0,1.8102660179138184,0.0,0.0,3.386524200439453,0.0,0.0,0.4787071347236633,1.0,0.9219505190849304,8.0,16.0,4.0,2.0,0.0,0.0707383379340171,-6.443414211273193
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YKGMKLKSMRYTSP-UHFFFAOYSA-O,YKGMKLKSMRYTSP,CN1C(=O)c2c(sc3c2CC(C)(C)SC3)[NH+]2CCN=C12,geom_drugs,True,batch3,-4.798381328582764,0.2670332491397857,4.757614135742188,3.93716049194336,1.5890185832977295,0.9480143189430236,1.0,0.8495286703109741,0.5,0.0,2.366310358047486,0.0,0.0077252378687262,5.930108070373535,0.5882740616798401,0.0497925281524658,0.2306440323591232,0.0,0.0,7.0,18.0,0.0,0.0,0.0,0.189594030380249,-4.798381328582764
YKKXDXRQZZCTGJ-UHFFFAOYSA-N,YKKXDXRQZZCTGJ,CCN1CNC(=S)N(c2cc(C)ccc2C)C1,geom_drugs,True,batch3,-4.933260917663574,0.2689121961593628,4.219110012054443,4.60070276260376,1.695859670639038,0.8547383546829224,0.886492133140564,0.676061749458313,0.529411792755127,0.0,2.119434118270874,0.0,0.0,4.686500549316406,0.2661659121513366,0.0,0.8417202234268188,0.0,0.0,7.0,14.0,3.0,2.0,0.0,0.1687949299812317,-4.933260917663574
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YLECUAVPUDPKQM-UHFFFAOYSA-N,YLECUAVPUDPKQM,Cc1ccc(C(=O)Nc2ccncc2)c(C)c1,geom_drugs,True,batch3,-5.454928874969482,0.352264940738678,1.290654182434082,2.743503332138061,3.0842065811157227,0.7737347483634949,1.0,1.0,0.8235294222831726,0.0,2.371832132339477,0.0,0.0,3.1431331634521484,0.0,0.0,0.3329988420009613,0.0,0.0,10.0,21.0,2.0,0.0,0.0,0.1883840411901474,-5.454928874969482
YLESOQNMNFGTQC-UHFFFAOYSA-N,YLESOQNMNFGTQC,Cc1cc(C(=O)N2CCc3ccccc3C2)n[nH]1,geom_drugs,True,batch3,-6.4759063720703125,0.319993644952774,1.2983609437942505,2.85708236694336,2.696998119354248,0.8030681014060974,1.0,0.9711086750030518,0.7777777910232544,1.0,1.9459450244903564,0.0,0.0,2.9766881465911865,0.0,0.0,0.6291974186897278,0.0,0.0,6.0,19.0,4.0,1.0,0.0,0.0878249481320381,-6.4759063720703125
YLEWYDPCWTZSBL-UHFFFAOYSA-N,YLEWYDPCWTZSBL,CCc1nc(=S)c2c([nH]1)-c1ccccc1CC21CCCC1,geom_drugs,True,batch3,-3.251596689224243,0.2112390100955963,5.136993885040283,5.259594440460205,0.8971464037895203,0.993921160697937,0.8195165395736694,0.8195165395736694,0.4285714328289032,0.0,2.1997203826904297,0.0,0.0,8.666176795959473,0.225485160946846,0.0,0.2846576571464538,0.0,0.0,3.0,15.0,0.0,0.0,0.0,0.2264097183942794,-3.251596689224243
YLGQUIKWUXLXSY-UHFFFAOYSA-N,YLGQUIKWUXLXSY,Oc1ccccc1CN1CCc2ccccc2C1,geom_drugs,True,batch3,-6.891340732574463,0.3240058422088623,2.756090879440308,3.302744626998902,1.5144354104995728,0.8281003832817078,1.0,1.0,0.6666666865348816,1.0,1.576527118682861,0.0,0.0468244217336177,4.296603202819824,0.0,0.1264929622411728,0.2453471571207046,0.0,0.0,7.0,23.0,1.0,2.0,0.0,0.1402871161699295,-6.891340732574463
YLQLFBCXGSBKDK-UHFFFAOYSA-N,YLQLFBCXGSBKDK,Cc1nnc(NC(=O)c2c(F)cccc2F)s1,geom_drugs,True,batch3,-5.330417633056641,0.4102800786495209,1.201655387878418,2.776142835617065,2.773802757263184,0.6998136043548584,1.0,0.7692660689353943,0.8823529481887817,0.0,2.3378772735595703,0.0,0.0,2.724038600921631,0.0,0.0,0.4488474726676941,0.0,0.0,4.0,12.0,4.0,0.0,0.0,0.1742181628942489,-5.330417633056641
YLSBBZUBTRHVSK-UHFFFAOYSA-N,YLSBBZUBTRHVSK,O=C(Nc1c(F)cc(F)cc1Br)c1ccco1,geom_drugs,True,batch3,-6.112812042236328,0.4034285247325897,0.5044847130775452,2.1674041748046875,3.00046706199646,0.7092186212539673,1.0,1.0,1.0,0.0,2.532119035720825,0.0,0.0,3.3579020500183105,0.396618515253067,0.0,1.0,0.0,0.0,2.0,16.0,3.0,2.0,0.0,0.1605906784534454,-6.112812042236328
YLTPUFCLFDASLC-UHFFFAOYSA-N,YLTPUFCLFDASLC,N#Cc1c(N)nc2c(c1-c1ccccc1)CCC2,geom_drugs,True,batch3,-3.729522466659546,0.2331565767526626,5.499093055725098,5.70292854309082,0.92096346616745,0.7894480228424072,0.5722878575325012,0.5722878575325012,0.3333333432674408,0.0,2.4972898960113525,0.0,0.0,8.349398612976074,0.3958312273025512,0.0,0.6275641322135925,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.1354793608188629,-3.729522466659546
YMDAKRSQXVSZQD-UHFFFAOYSA-N,YMDAKRSQXVSZQD,CNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)s1,geom_drugs,True,batch3,-5.267189025878906,0.327874481678009,2.061758041381836,1.880325436592102,2.6953299045562744,0.806021511554718,1.0,0.8195165395736694,0.7058823704719543,0.0,2.267108201980591,0.0,0.0,3.413693189620972,0.0,0.0,0.5075672268867493,0.0,0.0,2.0,14.0,2.0,0.0,0.0,0.1137658879160881,-5.267189025878906
YMDNLKUYUOOVMM-UHFFFAOYSA-N,YMDNLKUYUOOVMM,Cc1[nH]cnc1CN1CCc2ccccc2C1,geom_drugs,True,batch3,-6.3109450340271,0.3352978229522705,1.529638409614563,3.070249080657959,2.507484436035156,0.793921172618866,1.0,1.0,0.8823529481887817,1.0,1.901929497718811,0.0,0.0190701279789209,5.720964431762695,0.1960094571113586,0.186808779835701,0.828450620174408,0.0,0.0,5.0,23.0,3.0,0.0,0.0,0.0933786928653717,-6.3109450340271
YMKFBTYWUVCRKR-UHFFFAOYSA-N,YMKFBTYWUVCRKR,CC1=NN(C(=S)Nc2ccccc2)C(C)(C)C1,geom_drugs,True,batch3,-4.5379486083984375,0.2783070206642151,3.663677453994751,4.046587467193604,1.137792706489563,0.8365591168403625,0.8825435638427734,0.6460495591163635,0.5882353186607361,0.0,2.406809091567993,0.0,0.0,4.279032707214356,0.3591663241386413,0.0,0.6937987804412842,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.2132836729288101,-4.5379486083984375
YNDWYHLIHMAPKP-UHFFFAOYSA-N,YNDWYHLIHMAPKP,O=c1n(-c2ccccc2)c(=O)n2n1CC(O)C2,geom_drugs,True,batch3,-8.824560165405273,0.4049250483512878,0.1100474447011947,1.6573004722595217,3.326897144317627,0.7091612815856934,1.0,1.0,1.0,1.0,2.007456541061402,0.0,0.0254528932273387,1.7407301664352417,0.1985249519348144,0.0433452203869819,1.0,1.0,0.9858657121658324,3.0,20.0,6.0,1.0,0.1526666730642318,0.1785134524106979,-8.824560165405273
YNEVTPZUJBICSW-SOFGYWHQSA-N,YNEVTPZUJBICSW,O/C=c1\ccc2cccc3nc(C(F)(F)F)nc1c23,geom_drugs,True,batch3,-4.457596302032471,0.2602987885475158,4.753111839294434,4.01583194732666,1.5149977207183838,0.7354838848114014,0.4962890744209289,0.373297780752182,0.4210526347160339,0.0,2.183759450912476,0.0,0.0071523780934512,1.8607324361801147,0.3634254038333893,0.011199333705008,0.2911927700042724,0.0,0.0,1.0,6.0,2.0,1.0,0.0,0.2594811022281647,-4.457596302032471
YNFMZVYWQBRNID-UHFFFAOYSA-N,YNFMZVYWQBRNID,Cc1cc(N2CCOCC2)nc2cc(O)ccc12,geom_drugs,True,batch3,-5.145289897918701,0.3269366323947906,3.275317668914795,2.461707830429077,1.6103942394256592,0.8073405027389526,1.0,0.8973469734191895,0.6666666865348816,0.0,2.108046054840088,0.0,0.0,6.526060104370117,0.6569818258285522,0.0,0.5764666199684143,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.141593188047409,-5.145289897918701
YNGXELUSFDIWBM-UHFFFAOYSA-N,YNGXELUSFDIWBM,Cc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1,geom_drugs,True,batch3,-6.407354831695557,0.3226460814476013,0.1322322487831115,1.746733546257019,3.353035449981689,0.8134766817092896,1.0,1.0,0.9411764740943908,0.0,2.283926486968994,0.0,0.0,1.4311165809631348,0.6289601922035217,0.0,1.0,0.0,0.0,6.0,26.0,3.0,0.0,0.0,0.1947952955961227,-6.407354831695557
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YNSZURRSKMFRSI-UHFFFAOYSA-N,YNSZURRSKMFRSI,O=C(Nc1cccnc1Cl)c1cccnc1Cl,geom_drugs,True,batch3,-5.294288635253906,0.3742099702358246,0.4699244499206543,1.9317938089370728,3.310051918029785,0.7464085817337036,1.0,1.0,1.0,0.0,2.375937223434448,0.0,0.0,2.122889280319214,0.0802326053380966,0.0,0.6401994824409485,0.0,0.0,3.0,16.0,4.0,1.0,0.0,0.1796599924564361,-5.294288635253906
YNVGQYHLRCDXFQ-UHFFFAOYSA-N,YNVGQYHLRCDXFQ,C#CC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,geom_drugs,True,batch3,-4.225826263427734,0.2143024951219558,5.392283439636231,5.429860591888428,0.9421535134315492,1.0572329759597778,0.8495286703109741,0.8495286703109741,0.380952388048172,0.0,2.2124950885772705,0.0,0.0,8.533138275146484,0.3790822625160217,0.0,0.7447732090950012,0.0,0.0,2.0,17.0,0.0,0.0,0.0,0.1191879510879516,-4.225826263427734
YNVGQYHLRCDXFQ-XGXHKTLJSA-N,YNVGQYHLRCDXFQ,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C,geom_drugs,True,batch3,-5.961315155029297,0.251939445734024,2.7538602352142334,2.269793510437012,2.2975308895111084,1.056745529174805,1.0,1.0,0.7142857313156128,0.0,2.206791639328003,0.0,0.0,6.340694427490234,0.6432149410247803,0.0,0.4925306439399719,0.0,0.0,13.0,34.0,0.0,0.0,0.0,0.1259463429450988,-5.961315155029297
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YQMGMFNVMXLSPT-UHFFFAOYSA-N,YQMGMFNVMXLSPT,Clc1ccc2c(c1)C1OCCC1C(c1ccco1)N2,geom_drugs,True,batch3,-5.023623943328857,0.2697480618953705,4.559391498565674,4.5818281173706055,0.6676113605499268,0.8479999899864197,0.9150460958480836,0.7716982960700989,0.5263158082962036,1.0,1.9292601346969604,0.0,0.0,5.158499717712402,0.1995415687561035,0.0,1.0,0.0,0.0,1.0,15.0,2.0,2.0,0.0,0.1291384547948837,-5.023623943328857
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ZDHGJHRONIXYAM-UHFFFAOYSA-N,ZDHGJHRONIXYAM,C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3,geom_drugs,True,batch3,-5.585073471069336,0.2755996286869049,4.118325233459473,4.579591274261475,1.4567283391952517,0.8479999899864197,0.9384523034095764,0.6460495591163635,0.6111111044883728,1.0,1.9711405038833616,0.0,0.0,4.3651442527771,0.2847144305706024,0.0,0.8293662071228027,0.0,0.0,3.0,12.0,3.0,1.0,0.0,0.1249272897839546,-5.585073471069336
ZELJLEHIPUUKJD-UHFFFAOYSA-N,ZELJLEHIPUUKJD,O=C1CC(c2ccsc2)Sc2ccccc2N1,geom_drugs,True,batch3,-7.49385404586792,0.3340522050857544,1.138399362564087,1.4348597526550293,2.971624851226806,0.7842580676078796,1.0,1.0,0.9411764740943908,1.0,2.061518430709839,0.0,0.0,2.338245391845703,0.2062281370162964,0.0,1.0,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1993248164653778,-7.49385404586792
ZEQYTUSSVLVOAP-UHFFFAOYSA-N,ZEQYTUSSVLVOAP,Cc1cc(SCc2ccc(F)cc2)nc(=O)[nH]1,geom_drugs,True,batch3,-5.578646183013916,0.3565355241298675,1.466293454170227,3.086137056350708,2.4535622596740723,0.7611469626426697,1.0,1.0,0.8823529481887817,1.0,1.8396271467208865,0.0,0.0093949967995285,5.736912250518799,0.3116198480129242,0.0469535291194915,0.7345021963119507,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.093420885503292,-5.578646183013916
ZESLXYXTEXXGOI-UHFFFAOYSA-N,ZESLXYXTEXXGOI,c1ccc(CCC2=NCCn3cccc32)cc1,geom_drugs,True,batch3,-6.310732364654541,0.3398020565509796,1.4623942375183103,2.983454704284668,2.494004249572754,0.7898207902908325,1.0,1.0,0.8823529481887817,0.0,2.280191898345948,0.0,0.0,2.1072888374328613,0.8206046223640442,0.0,1.0,0.0,0.0,8.0,24.0,2.0,2.0,0.0,0.156210571527481,-6.310732364654541
ZETUOQQJYCOFTD-UHFFFAOYSA-N,ZETUOQQJYCOFTD,Cc1ccc(N=C2C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch3,-7.430921077728271,0.3402099609375,1.1430121660232544,2.671797275543213,2.912553071975708,0.7763440608978271,1.0,1.0,0.8888888955116272,1.0,1.956220984458924,0.0,0.0,2.800347328186035,0.0,0.0,0.40792116522789,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.2175344675779342,-7.430921077728271
ZFQSYFATBMFAOM-UHFFFAOYSA-N,ZFQSYFATBMFAOM,CC(NC(=O)Cn1cccc1)c1ccccc1,geom_drugs,True,batch3,-5.709692001342773,0.3323482275009155,0.9599565267562866,2.5111279487609863,2.9540536403656006,0.7998279333114624,1.0,1.0,0.9411764740943908,0.0,2.375572681427002,0.0,0.0,3.411425828933716,0.0,0.0,0.4934204816818237,0.0,0.0,5.0,25.0,3.0,1.0,0.0,0.178141787648201,-5.709692001342773
ZFURYJWOGQNUPY-UHFFFAOYSA-O,ZFURYJWOGQNUPY,C[NH+]1CCC(OC(=O)c2cccc(F)c2)CC1,geom_drugs,True,batch3,-5.648043632507324,0.3617212772369385,0.1435099244117736,1.7696776390075684,3.3292057514190674,0.7962150573730469,1.0,1.0,0.8823529481887817,0.0,2.154022455215454,0.0,0.0593611747026443,2.0490105152130127,0.3639947474002838,0.082668162882328,0.2954204380512237,0.0,0.0,7.0,24.0,3.0,2.0,0.0,0.1264242678880691,-5.648043632507324
ZFWQLIDXSJOLKV-UHFFFAOYSA-N,ZFWQLIDXSJOLKV,C=CCNC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch3,-3.992763042449951,0.2000267207622528,4.632119655609131,5.714263439178467,2.190312623977661,0.8993261456489563,0.7033695578575134,0.4985260963439941,0.4000000059604645,1.0,1.995054721832276,0.0,0.0152739267796278,4.401963233947754,0.1552108079195022,0.0438367873430252,0.5352532267570496,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.1290540844202041,-3.992763042449951
ZFXYARLZVYNJJD-UHFFFAOYSA-O,ZFXYARLZVYNJJD,CC(=O)OC1(c2ccccc2)CC[NH+](C)C(C)C1C,geom_drugs,True,batch3,-4.9225687980651855,0.206023558974266,4.220166206359863,4.537042617797852,1.2778409719467163,0.9498208165168762,0.75384521484375,0.6979365348815918,0.4210526347160339,0.0,2.2567479610443115,0.0,0.0097330017015337,6.0414137840271,0.3645015656948089,0.0732538029551506,0.3005582392215729,0.0,0.0,4.0,13.0,1.0,2.0,0.0,0.238823801279068,-4.9225687980651855
ZFYHRUSMZXQQFT-UHFFFAOYSA-N,ZFYHRUSMZXQQFT,CC1CC(c2ccccc2)=Nc2ccccc2N1,geom_drugs,True,batch3,-5.564596652984619,0.2832602560520172,3.9659461975097656,4.295668601989746,1.4767643213272097,0.8225663304328918,0.9069556593894958,0.8195165395736694,0.5555555820465088,1.0,1.9739195108413696,0.0,0.0,3.656049489974976,0.5896266102790833,0.0,1.0,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.1644084453582763,-5.564596652984619
ZGEPYKYRDMMMPV-UHFFFAOYSA-N,ZGEPYKYRDMMMPV,Cc1[nH]nc2c1C(c1ccccc1F)NC2=O,geom_drugs,True,batch3,-5.248550415039063,0.3740376532077789,3.726206064224243,2.7580254077911377,1.3616631031036377,0.7035412192344666,0.9057395458221436,0.8442438840866089,0.6470588445663452,1.0,1.8931690454483032,0.0,0.0,4.556532859802246,0.7688817977905273,0.0,0.5909877419471741,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.121485061943531,-5.248550415039063
ZGSDGGRVFIYKKE-OXQOHEQNSA-N,ZGSDGGRVFIYKKE,C[N@+]12CCCC[C@@H]1CCC(=C(c1cccs1)c1cccs1)C2,geom_drugs,True,batch3,-5.366466999053955,0.2506825923919678,3.4503798484802246,4.431416988372803,2.070013999938965,1.1055771112442017,1.0,1.0,0.5454545617103577,0.0,2.393251419067383,0.0,0.0,3.25441575050354,0.5076169967651367,0.0,1.0,0.0,0.0,9.0,29.0,1.0,1.0,0.0,0.1787330508232116,-5.366466999053955
ZGSGWCQMQQXMAI-UHFFFAOYSA-N,ZGSGWCQMQQXMAI,O=C1C2C3C=CC(C3)C2C(=O)N1c1ncn[nH]1,geom_drugs,True,batch3,-7.759567737579346,0.4105805158615112,0.4562679529190063,1.6364165544509888,3.393780469894409,0.6846165060997009,1.0,1.0,1.0,1.0,2.0992586612701416,0.0,0.0,2.5134143829345703,0.0,0.0,0.8166905045509338,0.0,0.0,8.0,19.0,6.0,0.0,0.3158333301544189,0.1262640357017517,-7.759567737579346
ZGZXDJPQXTUPSG-UHFFFAOYSA-O,ZGZXDJPQXTUPSG,COc1ccc2c(c1O)-c1ccccc1CC[NH+](C)C2,geom_drugs,True,batch3,-5.870076656341553,0.2764993011951446,3.5701217651367188,4.607199192047119,2.047703742980957,0.930781364440918,1.0,0.8932783007621765,0.6000000238418579,0.0,2.135854005813598,0.0,0.0198174845427274,5.899182319641113,0.3024215698242187,0.1224815770983696,1.0,0.0,0.0,3.0,16.0,2.0,2.0,0.0,0.2031567841768264,-5.870076656341553
ZHXBPRJAAQLLMC-UHFFFAOYSA-N,ZHXBPRJAAQLLMC,Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1,geom_drugs,True,batch3,-6.279825687408447,0.4095808565616607,3.060399293899536,4.1892924308776855,2.294478416442871,0.6862795948982239,1.0,0.8932783007621765,0.7647058963775635,1.0,1.840189814567566,0.0,0.0001651472557568,6.986159324645996,0.064707413315773,0.011893356218934,0.4517603814601898,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1389820426702499,-6.279825687408447
ZIFGDAQGUVSIKX-UHFFFAOYSA-N,ZIFGDAQGUVSIKX,CC(C)(C)NC(=O)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch3,-6.290438175201416,0.3778909742832184,0.4716894328594208,1.5788401365280151,3.250530958175659,0.7418494820594788,1.0,1.0,0.9444444179534912,0.0,2.320838928222656,0.0,0.0,1.39729106426239,0.687825083732605,0.0,0.9239904880523682,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.2150827348232269,-6.290438175201416
ZINDLYBAKMXOGI-UHFFFAOYSA-N,ZINDLYBAKMXOGI,CC12CN3CC(C)(CN(C1)C31CCOCC1)C2=O,geom_drugs,True,batch3,-4.737082481384277,0.3240461349487304,1.8320001363754272,3.251769781112671,2.531625509262085,0.8564587831497192,1.0,1.0,0.8888888955116272,1.0,2.002121925354004,0.0,0.0837160423398017,3.927270412445069,0.3792073130607605,0.0955510959029197,0.5853940844535828,0.0,0.0,10.0,31.0,3.0,1.0,0.0,0.6327599287033081,-4.737082481384277
ZJFJZEHTEWUCEU-UHFFFAOYSA-N,ZJFJZEHTEWUCEU,Cc1n[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch3,-6.380185127258301,0.4120714068412781,2.300158262252808,3.547825574874878,2.141197443008423,0.7097921371459961,1.0,0.8454599976539612,0.7777777910232544,0.0,2.463733196258545,0.0,0.0201566573232412,4.226053237915039,0.3287763595581054,0.0262254681438207,0.9789214730262756,0.0,0.0,4.0,16.0,5.0,1.0,0.0,0.1422474235296249,-6.380185127258301
ZJKJCMVEAVZAGT-UHFFFAOYSA-N,ZJKJCMVEAVZAGT,N#Cc1c2n(c3c(N)ncnc13)CCCCC2,geom_drugs,True,batch3,-5.227462768554688,0.3103139400482178,4.95723295211792,5.844262599945068,1.9720489978790283,0.7399283051490784,0.7635008692741394,0.7020052075386047,0.4117647111415863,1.0,1.8495221138000488,0.0,0.0,6.102882385253906,0.0,0.0,0.6893875002861023,0.0,0.0,1.0,16.0,1.0,1.0,0.068400003015995,0.3165957927703857,-5.227462768554688
ZJNPRUYOKFOYTE-UHFFFAOYSA-N,ZJNPRUYOKFOYTE,CC(C)(C)NC(=O)c1ccc2nccnc2c1,geom_drugs,True,batch3,-6.361180782318115,0.3308821022510528,2.9393739700317383,3.919556379318237,2.82212495803833,0.7794695496559143,0.9724730849266052,0.7935730814933777,0.7058823704719543,1.0,2.095328092575073,0.0,0.0,5.0885748863220215,0.2603365778923034,0.0,0.7484067678451538,0.0,0.0,1.0,14.0,3.0,1.0,0.0,0.196717083454132,-6.361180782318115
ZKRKZJWVTGZJPI-UHFFFAOYSA-N,ZKRKZJWVTGZJPI,NC(=O)c1cccnc1Nc1ccccc1Cl,geom_drugs,True,batch3,-6.080386161804199,0.3526336252689361,2.881390333175659,4.099348068237305,2.2783753871917725,0.748358428478241,1.0,0.8811323046684265,0.7058823704719543,2.0,2.039118528366089,0.0,0.0,5.925775051116943,0.2399383336305618,0.0,0.7351050972938538,0.0,0.0,4.0,14.0,2.0,2.0,0.0667499974370002,0.1509578078985214,-6.080386161804199
ZLODOCHSFJATAJ-UHFFFAOYSA-N,ZLODOCHSFJATAJ,O=C1c2ccccc2C(O)N1c1ccccc1,geom_drugs,True,batch3,-6.88243579864502,0.394139289855957,0.2785387337207794,1.5231361389160156,3.3313729763031006,0.721405029296875,1.0,1.0,1.0,0.0,2.2810535430908203,0.0,0.0,1.871443748474121,0.2757346034049988,0.0,0.8118547201156616,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.1110865175724029,-6.88243579864502
ZLTRTUPFZYDHAG-UHFFFAOYSA-N,ZLTRTUPFZYDHAG,Fc1ccccc1CNc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch3,-6.417120933532715,0.3304764330387115,2.551222085952759,2.1629385948181152,2.7178354263305664,0.7889319062232971,1.0,1.0,0.7647058963775635,1.0,1.8524878025054927,0.0,0.0,3.8010685443878174,0.2248805165290832,0.0,0.19247867166996,1.0,0.3503195345401764,11.0,18.0,1.0,1.0,0.0,0.1697498261928558,-6.417120933532715
ZMGIIGDMINVDNZ-UHFFFAOYSA-N,ZMGIIGDMINVDNZ,CCC(=O)NNc1nc2c(F)cc(F)cc2s1,geom_drugs,True,batch3,-5.033527374267578,0.3923495709896087,1.517176866531372,2.9412012100219727,2.8101863861083984,0.7236989140510559,1.0,0.7935730814933777,0.8235294222831726,0.0,2.2757773399353027,0.0,0.0,1.8007209300994873,0.5595242381095886,0.0,0.5937634706497192,0.0,0.0,3.0,14.0,4.0,0.0,0.0,0.1964233219623565,-5.033527374267578
ZMHSCFKSSIBPJZ-UHFFFAOYSA-N,ZMHSCFKSSIBPJZ,O=C(Nc1ccncc1)Nc1ccccc1Cl,geom_drugs,True,batch3,-5.859703540802002,0.3775750696659088,1.4141175746917725,1.2837226390838623,2.289167642593384,0.7498207688331604,1.0,1.0,0.8823529481887817,0.0,2.3115170001983643,0.0,0.0136089390143752,1.0597130060195925,0.8028175830841064,0.0427741482853889,1.0,1.0,0.595099687576294,6.0,18.0,3.0,2.0,0.0,0.2468540370464325,-5.859703540802002
ZMKYYTLIGYYLCJ-UHFFFAOYSA-N,ZMKYYTLIGYYLCJ,Nc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1,geom_drugs,True,batch3,-6.1049017906188965,0.3696494996547699,2.7206695079803467,3.678166627883911,1.896314263343811,0.7399569749832153,1.0,0.9548940062522888,0.6666666865348816,1.0,1.7887495756149292,0.0,0.0005196721176616,6.322664737701416,0.2599149644374847,0.0118977408856153,0.6644142270088196,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1119820699095726,-6.1049017906188965
ZMLYHQIDLGMHLG-UHFFFAOYSA-N,ZMLYHQIDLGMHLG,CC(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O,geom_drugs,True,batch3,-6.264287948608398,0.4119031429290771,0.1449135392904281,1.8684148788452148,3.379925012588501,0.7007885575294495,1.0,0.8977673649787903,1.0,0.0,2.2740445137023926,0.0,0.0051513887010514,1.7908867597579956,0.2352207154035568,0.0169253684580326,0.4642395377159118,0.0,0.0,6.0,16.0,5.0,1.0,0.0295000001788139,0.1289332658052444,-6.264287948608398
ZMSJVPSRADCHNW-UHFFFAOYSA-N,ZMSJVPSRADCHNW,Cc1cnc(C(=O)Nc2cc(F)ccc2C)cn1,geom_drugs,True,batch3,-5.319688320159912,0.3506832122802734,0.8141459226608276,1.6222490072250366,3.2634799480438232,0.7757419347763062,1.0,1.0,0.8888888955116272,0.0,2.2346725463867188,0.0,0.0,2.111543655395508,0.1847594529390335,0.0,1.0,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.2298420518636703,-5.319688320159912
ZMYICHDMZXHSOL-UHFFFAOYSA-N,ZMYICHDMZXHSOL,O=c1[nH]c(N2CCOCC2)nc2ccccc12,geom_drugs,True,batch3,-6.496620655059815,0.3836964964866638,1.3016549348831177,1.190054178237915,2.753650188446045,0.7346236705780029,1.0,1.0,0.8823529481887817,0.0,2.3716518878936768,0.0,0.0,1.1077598333358765,0.7914326190948486,0.0,1.0,1.0,0.4627894461154938,5.0,20.0,4.0,2.0,0.0,0.1269880980253219,-6.496620655059815
ZNEMXWYSVHIFPA-UHFFFAOYSA-N,ZNEMXWYSVHIFPA,CN1CCN(NC(=O)c2ccccc2F)CC1,geom_drugs,True,batch3,-6.0066986083984375,0.355180412530899,0.3950378000736236,2.028818130493164,3.105497598648072,0.7778064608573914,1.0,1.0,0.9411764740943908,0.0,2.4332022666931152,0.0,0.0135936606675386,5.740153789520264,0.0994023233652114,0.136434718966484,0.4509142935276031,0.0,0.0,2.0,22.0,4.0,0.0,0.0,0.1437297463417053,-6.0066986083984375
ZNKONZBLFATAMZ-UHFFFAOYSA-N,ZNKONZBLFATAMZ,Cc1nc(Cl)c(C(=O)NC(C)(C)C)c(C)c1Cl,geom_drugs,True,batch3,-5.4585371017456055,0.291704922914505,0.0590404830873012,1.777524709701538,3.390393018722534,0.8656057119369507,1.0,1.0,1.0,0.0,2.146234035491944,0.0,0.0,2.752615451812744,0.0,0.0,0.5073815584182739,0.0,0.0,7.0,24.0,3.0,1.0,0.0,0.1557372212409973,-5.4585371017456055
ZNQJHTBKPZKWBX-UHFFFAOYSA-N,ZNQJHTBKPZKWBX,O=C(NNc1ccccc1C(F)(F)F)c1cccs1,geom_drugs,True,batch3,-5.824184894561768,0.3144623339176178,3.234510898590088,3.7132973670959473,1.802917122840881,0.7943226099014282,0.9469968676567078,0.7721186280250549,0.6315789222717285,1.0,1.840162992477417,0.0,0.002881473628804,1.0741997957229614,0.8043257594108582,0.0089178821071982,1.0,0.0,0.0,7.0,13.0,2.0,0.0,0.0,0.2015671133995056,-5.824184894561768
ZOAUWZPPKWOTQR-UHFFFAOYSA-N,ZOAUWZPPKWOTQR,O=C(CN1CCCCC1)Nc1ccccc1Cl,geom_drugs,True,batch3,-6.747159957885742,0.3285671174526214,1.079352617263794,2.614010095596313,2.975759983062744,0.8295340538024902,1.0,1.0,0.8823529481887817,0.0,2.1906700134277344,0.0,0.0367626585066318,4.312485218048096,0.0,0.1001867353916168,0.11270622164011,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.1501888483762741,-6.747159957885742
ZOJLKJWDGDZCLL-UHFFFAOYSA-N,ZOJLKJWDGDZCLL,O=C1CC(c2ccco2)=Nc2ccccc2N1,geom_drugs,True,batch3,-5.69773530960083,0.3326011896133423,4.029587268829346,3.118058443069458,0.9463462233543396,0.7086451649665833,0.7949843406677246,0.6201061010360718,0.529411792755127,2.0,2.0149595737457275,0.0,0.0,4.251182556152344,0.5338963270187378,0.0,0.538611888885498,0.0,0.0,3.0,11.0,2.0,2.0,0.0,0.1468157172203064,-5.69773530960083
ZOYDVHXTTRUCKI-UHFFFAOYSA-N,ZOYDVHXTTRUCKI,Cc1ccc(CC(=O)Nc2cccnc2)cc1,geom_drugs,True,batch3,-5.733245849609375,0.3414280712604522,2.0478243827819824,3.3109827041625977,3.057706356048584,0.7747957110404968,1.0,1.0,0.7647058963775635,1.0,1.9570963382720947,0.0,0.0,3.672511100769043,0.0,0.0,0.149345651268959,0.0,0.0,2.0,21.0,2.0,0.0,0.0,0.1348167210817337,-5.733245849609375
ZOYINPMPDLOQJP-MHWRWJLKSA-N,ZOYINPMPDLOQJP,Cc1ccc(C)c(/C=N/Nc2ccccn2)c1,geom_drugs,True,batch3,-5.982422351837158,0.3302151560783386,1.3920613527297974,2.5175163745880127,3.3087191581726074,0.7892760038375854,1.0,0.9711086750030518,0.7647058963775635,1.0,1.9242874383926392,0.0,0.0,4.80440616607666,0.0,0.0,0.5503525733947754,0.0,0.0,2.0,19.0,3.0,0.0,0.0,0.1394005268812179,-5.982422351837158
ZPAUBCMRIRWNAQ-UHFFFAOYSA-N,ZPAUBCMRIRWNAQ,CC1=NN(Cc2c[nH]c3ccccc23)C(C)(C)C1,geom_drugs,True,batch3,-6.7559428215026855,0.2866776883602142,1.8029887676239007,3.0635876655578613,2.747383117675781,0.8558853268623352,1.0,1.0,0.8333333134651184,1.0,2.06023907661438,0.0,0.0,5.98655891418457,0.0747660025954246,0.0,0.3898074328899383,0.0,0.0,6.0,27.0,3.0,1.0,0.0,0.25277179479599,-6.7559428215026855
ZPEHVIKJQOIWBJ-UHFFFAOYSA-N,ZPEHVIKJQOIWBJ,Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)on1,geom_drugs,True,batch3,-4.756752014160156,0.3936705589294433,1.563721776008606,3.019101142883301,2.676421880722046,0.722007155418396,1.0,0.9410965442657472,0.8823529481887817,0.0,2.452641248703003,0.0,0.0,2.701174020767212,0.0,0.0,0.4891377985477447,0.0,0.0,2.0,16.0,4.0,1.0,0.0,0.1190865784883499,-4.756752014160156
ZPGYVGPARXLFPG-UHFFFAOYSA-N,ZPGYVGPARXLFPG,CCn1cc(C(=O)O)c(=O)c2cc(Br)ccc21,geom_drugs,True,batch3,-3.509838342666626,0.3102357685565948,3.767356157302856,4.462477207183838,1.6779690980911257,0.7665950059890747,0.8233844041824341,0.5682191252708435,0.6470588445663452,1.0,2.082448482513428,0.0,0.0143352504819631,1.848493218421936,0.2630016207695007,0.045263972133398,0.7181362509727478,0.0,0.0,0.0,9.0,4.0,2.0,0.0,0.1629339307546615,-3.509838342666626
ZPOVKORAGSKPKY-UHFFFAOYSA-N,ZPOVKORAGSKPKY,CC1CN(C(=S)Nc2ccccc2)CC(C)O1,geom_drugs,True,batch3,-5.200619220733643,0.2635793685913086,3.5683279037475586,4.629090785980225,2.74401330947876,0.8445591330528259,0.8825435638427734,0.6460495591163635,0.5882353186607361,1.0,2.0834848880767822,0.0,0.0,4.755941390991211,0.0,0.0,0.3960898518562317,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.1728433519601822,-5.200619220733643
ZPXSCAKFGYXMGA-UHFFFAOYSA-N,ZPXSCAKFGYXMGA,OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21,geom_drugs,True,batch3,-5.730069637298584,0.25696462392807,4.162232398986816,4.539042949676514,1.4893419742584229,0.8752114772796631,0.8688662052154541,0.8073705434799194,0.5,1.0,2.0283408164978027,0.0,0.0279782190918922,5.981367588043213,0.6339216232299805,0.1935290694236755,0.5811182260513306,0.0,0.0,3.0,14.0,1.0,0.0,0.0,0.1366963982582092,-5.730069637298584
ZQAGHCJCBPNEIA-UHFFFAOYSA-N,ZQAGHCJCBPNEIA,CNc1nc(C23CC4CC(CC(C4)C2)C3)cs1,geom_drugs,True,batch3,-6.945281505584717,0.2980369329452514,1.841050267219544,3.391201496124268,2.4946706295013428,0.8359569907188416,1.0,1.0,0.8235294222831726,1.0,2.0411477088928223,0.0,0.0,5.046323299407959,0.330543577671051,0.0,0.5415685176849365,0.0,0.0,10.0,29.0,1.0,1.0,0.0,0.087497167289257,-6.945281505584717
ZQDYPXIEKQJEOZ-UHFFFAOYSA-N,ZQDYPXIEKQJEOZ,CC1=NN(c2nc3ccccc3s2)C(O)(C(F)(F)F)C1,geom_drugs,True,batch3,-6.306654930114746,0.3168573081493377,1.6211206912994385,3.1169850826263428,2.5298426151275635,0.825290322303772,1.0,0.8718238472938538,0.800000011920929,0.0,2.2201833724975586,0.0,0.0047003761865198,1.9391769170761108,0.3859955370426178,0.0069940602406859,0.6307604908943176,1.0,0.5034494400024414,5.0,16.0,4.0,1.0,0.0,0.3817695677280426,-6.306654930114746
ZQEJVMRULGYTGX-UHFFFAOYSA-N,ZQEJVMRULGYTGX,Cc1nc2ccc(Br)cc2c2c1CC(CO)O2,geom_drugs,True,batch3,-6.467933177947998,0.3973320424556732,2.579296112060547,1.9120821952819824,2.437145233154297,0.775856614112854,0.9880121350288392,0.8446642756462097,0.7058823704719543,2.0,1.5879706144332886,0.0,0.1549689024686813,3.2539055347442627,0.5759865641593933,0.1550815105438232,0.4308763146400451,0.0,0.0,3.0,13.0,2.0,2.0,0.0,0.2542422115802765,-6.467933177947998
ZQFJSMRUMUXVGK-UHFFFAOYSA-N,ZQFJSMRUMUXVGK,Cc1ccc2c(c1)C(=O)CC(O)(C(F)(F)F)O2,geom_drugs,True,batch3,-7.435492515563965,0.4203578233718872,1.120463252067566,2.636173963546753,2.823399305343628,0.6905233263969421,1.0,1.0,0.9411764740943908,0.0,2.306192874908448,0.0,0.008120235055685,2.3294601440429688,0.0,0.0098140891641378,0.8537651300430298,1.0,0.991292119026184,4.0,18.0,3.0,2.0,0.0,0.1625063270330429,-7.435492515563965
ZQISSADDPTYZGO-UHFFFAOYSA-N,ZQISSADDPTYZGO,Cc1ncn(C23CC4CC(CC(O)(C4)C2)C3)n1,geom_drugs,True,batch3,-7.014558792114258,0.3391295671463012,2.0078930854797363,1.8228048086166384,2.577308177947998,0.7907096743583679,1.0,1.0,0.8823529481887817,0.0,2.539456844329834,0.0,0.0,4.159862995147705,0.2121477872133255,0.0,0.7952332496643066,0.0,0.0,10.0,25.0,4.0,1.0,0.0,0.112118661403656,-7.014558792114258
ZQLVMFDFVBMDIK-UHFFFAOYSA-N,ZQLVMFDFVBMDIK,COc1ccc(C(=S)N2CCN(C)CC2)cc1,geom_drugs,True,batch3,-5.043802738189697,0.3026025593280792,3.1190378665924072,3.999897718429565,2.035609483718872,0.8460215330123901,1.0,0.8973469734191895,0.7058823704719543,0.0,2.264265298843384,0.0,0.0011031930334866,7.264199256896973,0.24277363717556,0.1371102035045623,0.8640667200088501,0.0,0.0,2.0,18.0,2.0,2.0,0.0,0.1365420967340469,-5.043802738189697
ZQPGVNGOSNPLPX-UHFFFAOYSA-N,ZQPGVNGOSNPLPX,O=c1[nH]c(=S)c2c(n1-c1ccccc1)CCC2,geom_drugs,True,batch3,-5.952177047729492,0.3664774596691131,3.132176637649536,4.084935188293457,2.05552339553833,0.7602294087409973,1.0,0.8932783007621765,0.7647058963775635,0.0,2.305729389190674,0.0,0.0076251183636486,6.8588151931762695,0.3994014859199524,0.216627687215805,0.9141991138458252,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.2316508740186691,-5.952177047729492
ZQRYWYRQXPVNFH-UHFFFAOYSA-N,ZQRYWYRQXPVNFH,c1coc(C2Nc3ccccc3C3OCCC23)c1,geom_drugs,True,batch3,-5.094005107879639,0.2891692221164703,4.505041599273682,3.62565016746521,0.7263573408126831,0.7910824418067932,0.8412843346595764,0.6979365348815918,0.5,1.0,1.79908287525177,0.0,0.0,4.15808629989624,0.4944833815097809,0.0,0.4650503993034363,0.0,0.0,5.0,14.0,2.0,3.0,0.0,0.1261781305074691,-5.094005107879639
ZQVDFOMQXXRZKV-UHFFFAOYSA-N,ZQVDFOMQXXRZKV,FC(F)(F)c1cccc(Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)c1,geom_drugs,True,batch3,-5.935345649719238,0.2513716220855713,4.152389526367188,3.957979202270508,0.7743034362792969,1.2117849588394165,0.9852064847946168,0.923710823059082,0.4137931168079376,0.0,2.311466693878174,0.0,0.0111581338569521,3.0128862857818604,0.6233933568000793,0.0112562291324138,1.0,0.0,0.0,5.0,17.0,1.0,0.0,0.0,0.1592628061771392,-5.935345649719238
ZRCIUCJSFWRXTL-UHFFFAOYSA-N,ZRCIUCJSFWRXTL,CC1(C)N([O-])C(c2ccccc2)=C[N+](=O)C1(C)C,geom_drugs,True,batch3,-6.44625997543335,0.2840931713581085,2.973900556564331,4.050150871276856,2.1454291343688965,0.8608458638191223,1.0,0.9192217588424684,0.7222222089767456,1.0,1.9845647811889648,0.0,0.0,4.473731517791748,0.0,0.0,0.5107491612434387,0.0,0.0,6.0,17.0,3.0,0.0,0.0,0.1546584963798523,-6.44625997543335
ZRCVEOZTIDPZGR-UHFFFAOYSA-N,ZRCVEOZTIDPZGR,Cc1ccccc1N=Cc1cccc(O)c1O,geom_drugs,True,batch3,-6.449788570404053,0.357973575592041,1.3297985792160034,2.845546007156372,2.6581578254699707,0.7541218400001526,1.0,1.0,0.9411764740943908,1.0,1.8633129596710205,0.0,0.0,5.081981658935547,0.160863846540451,0.0,0.2448261082172393,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1470140814781189,-6.449788570404053
ZRDDWFAJQXEXAI-UHFFFAOYSA-N,ZRDDWFAJQXEXAI,S=C(Nc1ccccn1)Nc1ccccc1Cl,geom_drugs,True,batch3,-5.166805744171143,0.3020636141300201,3.687676191329956,4.645377159118652,1.755299091339111,0.7836846113204956,0.870277464389801,0.5463443398475647,0.5882353186607361,1.0,1.9300955533981323,0.0,0.0,4.4102888107299805,0.2378147840499878,0.0,1.0,0.0,0.0,4.0,10.0,3.0,2.0,0.0,0.3291352093219757,-5.166805744171143
ZRIOQYDHRPOBLF-IMSPQKFQSA-N,ZRIOQYDHRPOBLF,C[C@]12CC(=O)CC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O,geom_drugs,True,batch3,-6.828909873962402,0.2448770701885223,2.7641468048095703,3.680339097976685,1.8878979682922363,1.008802890777588,1.0,1.0,0.75,1.0,2.087883710861206,0.0,0.0,2.4504144191741943,0.3811270594596863,0.0,1.0,0.0,0.0,9.0,30.0,1.0,1.0,0.0,0.17457976937294,-6.828909873962402
ZRIZBQTZCZJAAX-UHFFFAOYSA-N,ZRIZBQTZCZJAAX,S=C(Nc1ccc(Cl)cc1Cl)N1CCOCC1,geom_drugs,True,batch3,-6.017193794250488,0.3088782131671905,0.8812043070793152,2.1128432750701904,3.3217437267303467,0.834580659866333,1.0,1.0,0.8823529481887817,0.0,2.4142870903015137,0.0,0.0,3.2184507846832275,0.0,0.0,0.2749198973178863,0.0,0.0,3.0,21.0,2.0,2.0,0.0,0.4702290594577789,-6.017193794250488
ZRJBHWIHUMBLCN-UHFFFAOYSA-N,ZRJBHWIHUMBLCN,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,geom_drugs,True,batch3,-5.6971306800842285,0.2238659113645553,4.511323928833008,4.8170318603515625,1.196481227874756,0.837448000907898,0.6896921992301941,0.520400881767273,0.4444444477558136,2.0,1.9544849395751955,0.0,0.0317982174456119,5.62865161895752,0.3614728450775146,0.1389337480068206,1.0,0.0,0.0,2.0,9.0,2.0,2.0,0.0,0.15735524892807,-5.6971306800842285
ZRJBHWIHUMBLCN-YQEJDHNASA-N,Huperzine A,C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,labeled,True,batch0|batch3,-5.6971306800842285,0.2221867591142654,4.511323928833008,4.8170318603515625,1.196481227874756,0.8402580618858337,0.6896921992301941,0.520400881767273,0.4444444477558136,2.0,1.9544849395751955,0.0,0.0317982174456119,5.62865161895752,0.3614728450775146,0.1389337480068206,1.0,0.0,0.0,2.0,9.0,2.0,2.0,0.0,0.15735524892807,-5.6971306800842285
ZRJBHWIHUMBLCN-ZUZCIYMTSA-N,ZRJBHWIHUMBLCN,CC=C1[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,geom_drugs,True,batch3,-5.6971306800842285,0.2221867591142654,4.511323928833008,4.8170318603515625,1.196481227874756,0.8402580618858337,0.6896921992301941,0.520400881767273,0.4444444477558136,2.0,1.9544849395751955,0.0,0.0317982174456119,5.62865161895752,0.3614728450775146,0.1389337480068206,1.0,0.0,0.0,2.0,9.0,2.0,2.0,0.0,0.15735524892807,-5.6971306800842285
ZRPVRTIPVIEWRZ-BQYQJAHWSA-N,ZRPVRTIPVIEWRZ,O=C(/C=C/c1ccco1)Nc1ccc(F)cc1,geom_drugs,True,batch3,-5.0924811363220215,0.3930891752243042,0.5413361191749573,1.8063818216323853,3.238234758377075,0.7227526903152466,1.0,0.9410965442657472,0.8235294222831726,0.0,2.3739142417907715,0.0,0.0,1.828351616859436,0.2995609045028686,0.0,0.5970719456672668,0.0,0.0,1.0,16.0,3.0,2.0,0.0,0.1527849733829498,-5.0924811363220215
ZRSOAWXIGBKGNZ-UHFFFAOYSA-N,ZRSOAWXIGBKGNZ,Cc1cc2c(cc1C)C(c1ccccc1Br)CC(=O)N2,geom_drugs,True,batch3,-5.68302059173584,0.2552545368671417,3.8589699268341056,3.230330467224121,2.066094160079956,0.9403010606765748,1.0,0.9970521926879884,0.550000011920929,1.0,1.8358681201934808,0.0,0.0,4.197508335113525,0.7639631628990173,0.0,0.6278674602508545,0.0,0.0,5.0,20.0,1.0,1.0,0.0,0.1535385549068451,-5.68302059173584
ZRVDANDJSTYELM-UHFFFAOYSA-N,ZRVDANDJSTYELM,CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C,geom_drugs,True,batch3,-5.978537559509277,0.2509913444519043,2.408860206604004,1.493693470954895,1.850626468658448,1.0886881351470947,1.0,1.0,0.761904776096344,0.0,2.118145704269409,0.0,0.0,5.959768295288086,0.7575828433036804,0.0,0.427774965763092,0.0,0.0,20.0,36.0,0.0,1.0,0.0,0.2525339722633362,-5.978537559509277
ZSBXGIUJOOQZMP-BHPKHCPMSA-N,ZSBXGIUJOOQZMP,O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34,geom_drugs,True,batch3,-6.806557655334473,0.2895332872867584,3.481877326965332,3.0361719131469727,2.0018441677093506,0.882351279258728,1.0,0.9751774072647096,0.6111111044883728,0.0,2.234180688858032,0.0,0.0122696412727236,5.767726898193359,0.2700484097003937,0.1275591850280761,0.2523600459098816,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.2520282566547394,-6.806557655334473
ZSBXGIUJOOQZMP-COMQUAJESA-N,ZSBXGIUJOOQZMP,O=C1CCC[C@@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@@H]34,geom_drugs,True,batch3,-6.07993745803833,0.2916430830955505,3.8415334224700928,2.939983606338501,1.4032198190689087,0.8828960657119751,1.0,0.9751774072647096,0.6111111044883728,0.0,2.2727506160736084,0.0,0.0174735244363546,5.909692764282227,0.5313151478767395,0.109540656208992,0.4424936771392822,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.4007120132446289,-6.07993745803833
ZSBXGIUJOOQZMP-UHFFFAOYSA-N,ZSBXGIUJOOQZMP,O=C1CCCC2C3CCCN4CCCC(CN12)C34,geom_drugs,True,batch3,-6.383726119995117,0.2849871814250946,3.1482861042022705,3.9468157291412354,1.8817284107208248,0.8822365403175354,1.0,1.0,0.7222222089767456,0.0,2.166532754898072,0.0,0.0020583290606737,6.898499488830566,0.0727052614092826,0.1258092224597931,0.4506376087665558,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.739806592464447,-6.383726119995117
ZSUNGUVFYKWNLC-UHFFFAOYSA-N,ZSUNGUVFYKWNLC,O=C(NCc1ccncc1)c1cccc(F)c1,geom_drugs,True,batch3,-5.674261093139648,0.384109228849411,0.2342411577701568,1.5965988636016846,3.3020474910736084,0.7341075539588928,1.0,1.0,0.9411764740943908,0.0,2.375778913497925,0.0,0.0,1.7973569631576538,0.3304771184921264,0.0,0.7349644303321838,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.1348354816436767,-5.674261093139648
ZSVBLXKIRLSBQN-UHFFFAOYSA-N,ZSVBLXKIRLSBQN,S=C(Nc1cc(Cl)ccc1Cl)Nn1cnnc1,geom_drugs,True,batch3,-4.5669846534729,0.270978033542633,4.353460788726807,5.103120803833008,1.5097692012786863,0.7753978371620178,0.7200965881347656,0.2731721699237823,0.529411792755127,1.0,1.8742589950561523,0.0,0.0,3.8472304344177246,0.0,0.0,0.9385879635810852,0.0,0.0,1.0,5.0,5.0,0.0,0.0,0.237384021282196,-4.5669846534729
ZSXCAXXBVKWYRT-UHFFFAOYSA-N,ZSXCAXXBVKWYRT,COc1ccccc1NC(=O)Cc1ccsc1,geom_drugs,True,batch3,-5.713615894317627,0.3416774570941925,0.572375476360321,2.1115901470184326,3.038495779037476,0.7873548269271851,1.0,1.0,1.0,0.0,2.3016514778137207,0.0,0.0,2.048836469650269,0.2772423923015594,0.0,0.6385438442230225,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.3178987205028534,-5.713615894317627
ZTFFGGBARGYXIJ-IZZDOVSWSA-N,ZTFFGGBARGYXIJ,CC1Cc2cc(/C=C3/SC(=S)NC3=O)ccc2O1,geom_drugs,True,batch3,-6.557535648345947,0.3112693428993225,1.10853910446167,1.0152531862258911,2.8087100982666016,0.8154838681221008,1.0,0.8413913249969482,0.7777777910232544,1.0,1.9353752136230469,0.0,0.0,2.619384765625,0.0,0.0,0.5490165948867798,0.0,0.0,1.0,14.0,3.0,2.0,0.0,0.1457200497388839,-6.557535648345947
ZTMKADLOSYKWCA-UHFFFAOYSA-N,ZTMKADLOSYKWCA,O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2,geom_drugs,True,batch3,-7.824512958526611,0.3482208847999573,0.7013645172119141,2.2257542610168457,3.039268016815185,0.7889319062232971,1.0,1.0,1.0,0.0,2.1329073905944824,0.0,0.0172099154442548,2.173093318939209,0.2127110064029693,0.0448026433587074,0.6999677419662476,0.0,0.0,6.0,27.0,4.0,1.0,0.0,0.2298910915851593,-7.824512958526611
ZTNBLEYNLNBYIO-UHFFFAOYSA-N,ZTNBLEYNLNBYIO,CNc1nccc(-c2ccc(Cl)cc2)c1C#N,geom_drugs,True,batch3,-6.462936878204346,0.3493613004684448,0.7685813307762146,1.313328981399536,3.101844549179077,0.7648171782493591,1.0,1.0,0.9411764740943908,1.0,2.0737123489379883,0.0,0.0,3.5036838054656982,0.6374661326408386,0.0,0.635739266872406,0.0,0.0,3.0,18.0,3.0,1.0,0.0,0.2787551581859588,-6.462936878204346
ZTOTWGKXKZHRDV-UHFFFAOYSA-N,ZTOTWGKXKZHRDV,CC1CCCC2(C1)NC(=S)c1c(sc3c1CCCC3)N2,geom_drugs,True,batch3,-5.130494594573975,0.2561273276805877,4.125035285949707,4.394577026367188,1.3269143104553225,0.996043026447296,1.0,1.0,0.6000000238418579,0.0,2.1456422805786133,0.0,0.0,4.392967700958252,0.3779748678207397,0.0,1.0,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.5386883616447449,-5.130494594573975
ZTXSFWTZCPEPQQ-UHFFFAOYSA-N,ZTXSFWTZCPEPQQ,Cc1c(C(C)(C)O)[nH]c2ccc(C(F)(F)F)cc12,geom_drugs,True,batch3,-6.74177885055542,0.3295213282108307,2.9175100326538086,3.5938720703125,1.6982449293136597,0.7914552092552185,1.0,0.9196421504020692,0.7222222089767456,1.0,2.00803279876709,0.0,0.0021206724923104,0.6329620480537415,0.93271142244339,0.0110138561576604,1.0,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.2435681372880935,-6.74177885055542
ZUIDXENKQIXGAX-UHFFFAOYSA-N,ZUIDXENKQIXGAX,O=C1Nc2ccc(Br)cc2C1Cc1ccccc1F,geom_drugs,True,batch3,-7.366970062255859,0.3036892414093017,1.4800523519515991,3.0328269004821777,2.6483755111694336,0.8432688117027283,1.0,1.0,0.8947368264198303,0.0,2.1026651859283447,0.0,0.0,2.767143964767456,0.0,0.0,0.6292666792869568,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1827688515186309,-7.366970062255859
ZUJCUEIOIFKOOY-UHFFFAOYSA-N,ZUJCUEIOIFKOOY,Cc1cnn(C(=S)NCc2ccc(Cl)cc2)c1,geom_drugs,True,batch3,-5.573925018310547,0.3231013715267181,0.3654593229293823,1.8578726053237915,3.362077236175537,0.8128172159194946,1.0,0.9929835200309752,0.8823529481887817,0.0,2.1960232257843018,0.0,0.0,1.6498198509216309,0.3535269200801849,0.0,0.8274459838867188,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1837942749261856,-5.573925018310547
ZUOMHJBVNIMSJT-UHFFFAOYSA-N,ZUOMHJBVNIMSJT,CC(=O)Nc1ccc2c(c1)nc1n2CCOC1,geom_drugs,True,batch3,-7.333070278167725,0.3732146024703979,0.5382309556007385,1.2262020111083984,3.130307674407959,0.7352257966995239,1.0,1.0,0.9411764740943908,1.0,2.0234174728393555,0.0,0.0,4.825058937072754,0.2327664345502853,0.0,0.4979137182235718,0.0,0.0,3.0,19.0,5.0,3.0,0.0,0.1706560403108596,-7.333070278167725
ZUSXTKKVTBWCIE-UHFFFAOYSA-N,ZUSXTKKVTBWCIE,O=C1c2ccccc2C(O)N1c1cccnc1,geom_drugs,True,batch3,-6.872182369232178,0.4044080674648285,0.4305005967617035,1.8277573585510247,3.3520162105560303,0.7078996300697327,1.0,1.0,1.0,0.0,2.282902240753174,0.0,0.0,2.0309762954711914,0.0692450255155563,0.0,0.7008233070373535,0.0,0.0,3.0,19.0,4.0,1.0,0.0,0.1172142103314399,-6.872182369232178
ZUUNOLYECKILPZ-UHFFFAOYSA-N,ZUUNOLYECKILPZ,O=C(NC1CCCC1)c1cc2ccccc2o1,geom_drugs,True,batch3,-5.464715957641602,0.3561232686042785,3.3407092094421387,3.744425058364868,1.20583975315094,0.7666236758232117,0.9928296208381652,0.7935730814933777,0.7058823704719543,0.0,2.110395193099976,0.0,0.0,4.4349870681762695,0.4237042665481567,0.0,0.7858254313468933,0.0,0.0,8.0,14.0,3.0,2.0,0.0,0.1290258169174194,-5.464715957641602
ZVCOVVQEHPKTCS-UHFFFAOYSA-N,ZVCOVVQEHPKTCS,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1,geom_drugs,True,batch3,-4.995011329650879,0.3549396395683288,1.5921543836593628,2.889925718307495,2.878818988800049,0.7707813382148743,1.0,1.0,0.7894737124443054,0.0,2.292153596878052,0.0,0.0007467395043931,6.13444709777832,0.2392829060554504,0.0128565514460206,0.6813797354698181,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.1333002001047134,-4.995011329650879
ZVKBCTFIIZNGRV-UHFFFAOYSA-N,ZVKBCTFIIZNGRV,Cc1ccc(CCNc2ccccc2C)cn1,geom_drugs,True,batch3,-4.666458606719971,0.3053197860717773,2.859414577484131,1.9348987340927124,1.292767882347107,0.8244014382362366,1.0,1.0,0.7058823704719543,1.0,1.9725284576416016,0.0,0.0,3.1223788261413574,0.9436429142951964,0.0,0.841160774230957,1.0,0.999575972557068,9.0,21.0,2.0,1.0,0.0,0.0790270417928695,-4.666458606719971
ZVXXVQISVFRZSN-UHFFFAOYSA-N,ZVXXVQISVFRZSN,COc1ccc(Cl)cc1NC(=S)N1CCCC1,geom_drugs,True,batch3,-4.717339038848877,0.2347706705331802,4.288082599639893,4.918749809265137,1.4175209999084473,0.8377634286880493,0.7513079643249512,0.6339035630226135,0.529411792755127,1.0,2.094273328781128,0.0,0.0,5.415707588195801,0.4360467791557312,0.0,0.193956509232521,0.0,0.0,2.0,11.0,2.0,2.0,0.0,0.183097630739212,-4.717339038848877
ZWUKEUMIJRWGMM-UHFFFAOYSA-N,ZWUKEUMIJRWGMM,Cc1cccc2c1NC(=O)C2=Nc1ccc(Cl)cc1,geom_drugs,True,batch3,-7.49077558517456,0.3005106747150421,1.257083773612976,2.722081184387207,2.9001264572143555,0.8319426774978638,1.0,1.0,0.8421052694320679,1.0,1.9611953496932983,0.0,0.0,2.6856625080108643,0.0,0.0,0.4102102518081665,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.144450843334198,-7.49077558517456
ZWWHJIJWPUEHHW-UHFFFAOYSA-N,ZWWHJIJWPUEHHW,O=C1OC(Nc2ccccn2)c2ccccc21,geom_drugs,True,batch3,-6.036832332611084,0.4085151851177215,1.414237141609192,2.944982528686523,2.528528213500977,0.7084444165229797,1.0,0.9929835200309752,0.8823529481887817,2.0,1.9437178373336792,0.0,0.0544689334928989,3.4006268978118896,0.0,0.110039621591568,0.4038962721824646,0.0,0.0,7.0,18.0,4.0,1.0,0.0,0.1542846411466598,-6.036832332611084
ZWZMXMHJPULWOB-XNTDXEJSSA-N,ZWZMXMHJPULWOB,C=CCOc1ccc2ccccc2c1/C=N/O,geom_drugs,True,batch3,-4.603088855743408,0.3620251715183258,3.375707626342773,2.6021881103515625,1.799758791923523,0.764329731464386,0.9410965442657472,0.9410965442657472,0.6470588445663452,0.0,2.1012871265411377,0.0,0.0377757921814918,5.516529560089111,0.6014032363891602,0.1444951295852661,0.5315517783164978,0.0,0.0,2.0,16.0,0.0,2.0,0.0,0.1456559151411056,-4.603088855743408
ZXFGEKCHBGWMHC-UHFFFAOYSA-N,ZXFGEKCHBGWMHC,Cc1cc(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)n1,geom_drugs,True,batch3,-6.01801061630249,0.3624965846538543,2.439251661300659,3.7641868591308594,2.6313023567199707,0.7313835024833679,0.9333195090293884,0.845880389213562,0.6666666865348816,1.0,1.9974536895751955,0.0,0.0064106476493179,1.6143336296081543,0.5829014778137207,0.0120196742936968,0.6896264553070068,0.0,0.0,1.0,14.0,1.0,0.0,0.0,0.1633935123682022,-6.01801061630249
ZXKUBFNVCNOCSV-UHFFFAOYSA-N,ZXKUBFNVCNOCSV,Cc1cc(O)ccc1NC(=O)c1ccccc1,geom_drugs,True,batch3,-6.125248908996582,0.3438543975353241,2.482016086578369,3.0980658531188965,1.6352308988571167,0.7592257857322693,1.0,0.8195165395736694,0.7058823704719543,2.0,1.8256404399871824,0.0,0.0,2.171276807785034,0.9429875016212464,0.0,0.735346257686615,1.0,0.9428848624229432,7.0,15.0,3.0,2.0,0.0,0.2519275546073913,-6.125248908996582
ZXUTUFBDUNXMLT-UHFFFAOYSA-O,ZXUTUFBDUNXMLT,CC(C)c1ccc2c(c1)C1Cc3ccccc3C1[NH2+]2,geom_drugs,True,batch3,-6.574609756469727,0.2795208692550659,1.5741462707519531,3.002747774124145,2.949732780456543,0.8934193253517151,1.0,1.0,0.7894737124443054,0.0,2.197671890258789,0.0,0.0,4.006120681762695,0.0352456271648407,0.0,0.4128058850765228,0.0,0.0,7.0,28.0,1.0,1.0,0.0,0.1532614827156067,-6.574609756469727
ZXVKZWPXEYHGMB-UHFFFAOYSA-N,ZXVKZWPXEYHGMB,C=CCc1c(C)[nH]c2c(OC)cccc2c1=S,geom_drugs,True,batch3,-4.480074882507324,0.3097147345542907,4.022625923156738,4.3072509765625,1.1115524768829346,0.8188387155532837,0.962864339351654,0.8195165395736694,0.6470588445663452,0.0,2.106634616851806,0.0,0.0,4.691171646118164,0.2857379019260406,0.0,1.0,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.1508436799049377,-4.480074882507324
ZXYWDLRGCPHISU-UHFFFAOYSA-N,ZXYWDLRGCPHISU,O=c1cc(O)c(-c2ccc(Cl)c(Cl)c2)c(Cl)[nH]1,geom_drugs,True,batch3,-5.508913993835449,0.3592005372047424,1.0199426412582395,2.5484108924865723,3.0590028762817383,0.7650179266929626,1.0,1.0,0.9411764740943908,0.0,2.271336078643799,0.0,0.0,2.1589455604553223,0.6319339871406555,0.0,0.6758028268814087,1.0,0.2948567867279053,7.0,16.0,3.0,2.0,0.0,0.166403517127037,-5.508913993835449
ZYAAQWLCLWECLV-UHFFFAOYSA-N,ZYAAQWLCLWECLV,O=C(Nc1ccc(F)cc1)N1CCCCCC1,geom_drugs,True,batch3,-5.781370162963867,0.3444019258022308,2.0559427738189697,1.5345957279205322,2.2745120525360107,0.7933189868927002,1.0,1.0,0.7647058963775635,0.0,2.417140007019043,0.0,0.0160780902951955,2.1316018104553223,0.2214081585407257,0.0427758358418941,1.0,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.1632629185914993,-5.781370162963867
ZYFUBACAUREHDG-UHFFFAOYSA-N,ZYFUBACAUREHDG,CC1(C)Cn2c(nnc2-c2cccc(O)c2)S1,geom_drugs,True,batch3,-5.64647102355957,0.3494370281696319,3.093675374984741,2.3477611541748047,2.3741400241851807,0.7729318737983704,0.9861504435539246,0.7198113203048706,0.7058823704719543,0.0,2.301724672317505,0.0,0.0,3.5037102699279785,0.0,0.0,0.2434877008199691,0.0,0.0,4.0,12.0,4.0,2.0,0.0,0.1158409714698791,-5.64647102355957
ZYGWFTGHRLCDGP-UHFFFAOYSA-N,ZYGWFTGHRLCDGP,NNc1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1,geom_drugs,True,batch3,-4.921111583709717,0.2686307430267334,4.645824432373047,3.893032312393189,1.4449515342712402,0.7493333220481873,0.6082603931427002,0.5467647314071655,0.449999988079071,1.0,2.045970916748047,0.0,0.0104897366836667,2.993152379989624,0.6890041828155518,0.0106025421991944,0.6885812282562256,0.0,0.0,0.0,9.0,1.0,0.0,0.0159583333879709,0.3478253781795501,-4.921111583709717
ZYHPAHDJDNOOHD-UHFFFAOYSA-N,ZYHPAHDJDNOOHD,Oc1ccc(Cl)cc1C=Nc1ccccc1Br,geom_drugs,True,batch3,-6.23488712310791,0.3280274569988251,1.7993543148040771,1.7399260997772217,2.97393012046814,0.7921720147132874,1.0,1.0,0.8235294222831726,1.0,1.9031851291656487,0.0,0.0,3.1230335235595703,0.8008410334587097,0.0,0.4726696908473968,0.0,0.0,2.0,17.0,2.0,1.0,0.0,0.1365289688110351,-6.23488712310791
ZYJWOSADBXOSQG-UHFFFAOYSA-N,ZYJWOSADBXOSQG,O=C(Nc1ccncc1)Nc1ccc(F)cc1F,geom_drugs,True,batch3,-5.021414756774902,0.3726005554199219,3.0772690773010254,3.9747116565704346,2.67200255393982,0.7330752611160278,0.9123886823654176,0.6201061010360718,0.6111111044883728,0.0,2.1812424659729004,0.0,0.0212659817188978,3.473395586013794,0.0,0.0433342009782791,0.5274304747581482,0.0,0.0,1.0,11.0,4.0,2.0,0.0,0.3092038631439209,-5.021414756774902
ZYVXIADCOFAZAY-UHFFFAOYSA-N,ZYVXIADCOFAZAY,Cc1ccccc1N1C(=O)c2ccccc2C1O,geom_drugs,True,batch3,-7.671229839324951,0.3465141355991363,1.2387583255767822,2.706985712051392,2.7095017433166504,0.7810752391815186,1.0,1.0,0.9444444179534912,0.0,2.190059900283813,0.0,0.0,2.689172983169556,0.0,0.0,0.6947376728057861,0.0,0.0,7.0,21.0,3.0,1.0,0.0,0.1716687530279159,-7.671229839324951
ZYWATYHMAHIDIH-UHFFFAOYSA-N,ZYWATYHMAHIDIH,CNC(=O)N1c2ccccc2NC(=O)CC1C,geom_drugs,True,batch3,-5.21973991394043,0.2836794853210449,4.2331132888793945,4.669692993164063,1.312857747077942,0.7667096853256226,0.7212225794792175,0.5722878575325012,0.4705882370471954,1.0,2.0848207473754883,0.0,0.0122815500944852,5.430684566497803,0.4233085215091705,0.0426098965108394,0.5925201773643494,0.0,0.0,5.0,11.0,2.0,2.0,0.0096000004559755,0.2001644372940063,-5.21973991394043
ZZBWSNKBZKPGAK-UHFFFAOYSA-N,ZZBWSNKBZKPGAK,Cc1cc(O)c2c(c1)Cc1cccc(O)c1C2=O,geom_drugs,True,batch3,-6.251296043395996,0.3660513460636139,2.731218338012696,2.1063716411590576,2.13604736328125,0.7565017938613892,1.0,0.9410965442657472,0.7222222089767456,0.0,2.195303440093994,0.0,0.0,4.552498817443848,0.4317494332790375,0.0,0.3945592045783996,1.0,0.373067706823349,6.0,16.0,2.0,2.0,0.0,0.1345276087522506,-6.251296043395996
ZZGDHLONRSGMOB-UHFFFAOYSA-N,ZZGDHLONRSGMOB,Cc1ccccc1NC(=O)Nc1ccccc1Br,geom_drugs,True,batch3,-5.57264518737793,0.3149607181549072,2.7163476943969727,3.4656453132629395,1.6264280080795288,0.8393978476524353,1.0,0.8714034557342529,0.6666666865348816,1.0,2.0992143154144287,0.0,0.0422119796276092,3.448942184448242,0.4301155805587768,0.0428710617125034,0.3426248431205749,0.0,0.0,9.0,17.0,3.0,2.0,0.0,0.1477342993021011,-5.57264518737793
ZZHQDSWFSXCCDJ-UHFFFAOYSA-N,ZZHQDSWFSXCCDJ,CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1)C2,geom_drugs,True,batch3,-6.014065265655518,0.2687017321586609,3.1234495639801025,3.994387149810791,1.883304238319397,0.9263942837715148,1.0,1.0,0.7368420958518982,1.0,1.7918462753295898,0.0,0.0221266765147447,5.192219734191895,0.0,0.1193626075983047,0.1352060288190841,0.0,0.0,3.0,20.0,2.0,0.0,0.0,0.1698773205280304,-6.014065265655518
ZZJYIKPMDIWRSN-HWBMXIPRSA-O,ZZJYIKPMDIWRSN,CC(C)(C)[C@]1(O)CC[NH+]2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1,geom_drugs,True,batch3,-5.710018634796143,0.3111233115196228,4.994975090026856,4.310558795928955,1.0862447023391724,1.301161289215088,1.0,1.0,0.4444444477558136,0.0,2.2730283737182617,0.0,0.1358216106891632,3.3639392852783203,0.7929155230522156,0.1367372721433639,1.0,0.0,0.0,7.0,26.0,2.0,2.0,0.0,0.2010255753993988,-5.710018634796143
ZZLQGKUTUGIQNL-UHFFFAOYSA-N,ZZLQGKUTUGIQNL,Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2,geom_drugs,True,batch3,-5.097788333892822,0.2599019110202789,3.7590584754943848,3.067950487136841,2.0711987018585205,0.8358709812164307,0.807250440120697,0.7457547783851624,0.4736842215061188,0.0,2.152310848236084,0.0,0.0,5.287675857543945,0.5107257962226868,0.0,0.2901482284069061,0.0,0.0,6.0,14.0,1.0,1.0,0.0,0.1227446943521499,-5.097788333892822
ZZRIRLOTVWEOQO-UHFFFAOYSA-N,ZZRIRLOTVWEOQO,Cc1cccc(NC(=O)c2ccc(Cl)nc2)n1,geom_drugs,True,batch3,-5.0396342277526855,0.3704075813293457,0.547059178352356,2.214163064956665,3.2435009479522705,0.7511110901832581,1.0,0.9151530861854552,0.8823529481887817,0.0,2.264836311340332,0.0,0.0,2.8949854373931885,0.0,0.0,0.408523827791214,0.0,0.0,2.0,15.0,4.0,1.0,0.0,0.1386977583169937,-5.0396342277526855
ZZROCLXZUPWPLB-GZTJUZNOSA-N,ZZROCLXZUPWPLB,CCn1c2ccccc2c2cc(/C(C)=N/O)ccc21,geom_drugs,True,batch3,-5.129743099212647,0.3098777234554291,3.818366289138794,2.7629404067993164,1.1533931493759155,0.8580932021141052,0.962864339351654,0.8195165395736694,0.5789473652839661,1.0,2.016475200653076,0.0,0.0747696012258529,4.088494300842285,0.0,0.1821652501821518,0.2598025202751159,0.0,0.0,3.0,15.0,2.0,2.0,0.0,0.1438769847154617,-5.129743099212647
ZZSCWBQWLHDVTP-UHFFFAOYSA-N,ZZSCWBQWLHDVTP,Cc1cc(NC(=O)c2cc(F)c(F)cc2Cl)no1,geom_drugs,True,batch3,-5.238363265991211,0.3785611987113952,0.5807704925537109,1.9948476552963257,3.410026788711548,0.7410179376602173,1.0,1.0,0.8888888955116272,0.0,2.420781135559082,0.0,0.0,1.6572426557540894,0.3583163619041443,0.0,0.655337929725647,0.0,0.0,4.0,16.0,4.0,2.0,0.0,0.1794961094856262,-5.238363265991211
ZZUBHVMHNVYXRR-UHFFFAOYSA-N,ZZUBHVMHNVYXRR,Oc1ccc(C2=Cc3ccc(O)cc3OC2)cc1,geom_drugs,True,batch3,-6.895560264587402,0.3463598489761352,2.2451705932617188,3.516953229904175,2.3355836868286133,0.7685734629631042,1.0,1.0,0.7777777910232544,1.0,1.91055965423584,0.0,0.0,4.00544023513794,0.2737997770309448,0.0,0.1378195881843567,0.0,0.0,8.0,18.0,2.0,2.0,0.0,0.1464221030473709,-6.895560264587402
ZZVSTWVVMYTUJI-UHFFFAOYSA-N,ZZVSTWVVMYTUJI,O=C(Nc1cccc2c1[nH]c1ccccc12)C(F)(F)F,geom_drugs,True,batch3,-6.075925350189209,0.288370132446289,4.0726094245910645,4.008785724639893,0.7428068518638611,0.7827383279800415,0.7898178100585938,0.6205264925956726,0.550000011920929,1.0,1.91133451461792,0.0,0.0126456376165151,2.5528228282928467,0.0,0.0280831307172775,0.8640874028205872,0.0,0.0,3.0,10.0,2.0,2.0,0.0,0.1159641668200492,-6.075925350189209
ZZVXVMRMJNDKKA-UHFFFAOYSA-N,ZZVXVMRMJNDKKA,O=C1c2ccccc2C2=Nc3ccccc3SC(c3ccccc3F)C12,geom_drugs,True,batch3,-4.300804615020752,0.1981471180915832,5.901119232177734,5.170945167541504,-0.5406074523925781,1.0948817729949951,0.8291252255439758,0.7676295638084412,0.3846153914928436,1.0,1.8153719902038568,0.0,0.0,5.309333324432373,0.2666852474212646,0.0,1.0,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.481990247964859,-4.300804615020752
ZZWGPROUKMWALT-OQLLNIDSSA-N,ZZWGPROUKMWALT,Cc1ccc(Oc2ncccc2/C=N/O)cc1,geom_drugs,True,batch3,-5.5355544090271,0.3770838975906372,2.643284559249878,2.1280336380004883,2.497910022735596,0.7500215172767639,1.0,0.9192217588424684,0.7058823704719543,0.0,2.100318670272827,0.0,0.0128781544044613,6.30574369430542,0.3875260651111603,0.1435872614383697,1.0,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1629567146301269,-5.5355544090271
ZZZMZKNXBCZATI-UHFFFAOYSA-N,ZZZMZKNXBCZATI,O=C1CN(C(=S)Nc2ccccc2Cl)CCN1,geom_drugs,True,batch3,-6.207285404205322,0.3316365778446197,0.6562001705169678,2.212165594100952,3.18894910812378,0.8008028864860535,1.0,1.0,0.9411764740943908,0.0,2.3804728984832764,0.0,0.0,4.832598209381104,0.3200759589672088,0.0,0.7248631119728088,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.308451384305954,-6.207285404205322
AACAEFJUSSVLPI-UHFFFAOYSA-N,AACAEFJUSSVLPI,O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1cccc(O)c1,geom_drugs,True,batch2,-6.201322078704834,0.2541717886924743,2.160911321640014,1.792569637298584,3.162350654602051,0.9119139909744264,1.0,1.0,0.7272727489471436,2.0,1.837226629257202,0.0,0.00256227562204,5.656611442565918,0.5439218878746033,0.0115840677171945,0.4126744866371155,0.0,0.0,9.0,19.0,4.0,2.0,0.2457333356142044,0.1720048189163208,-6.201322078704834
AADCDMQTJNYOSS-LBPRGKRZSA-O,AADCDMQTJNYOSS,CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCC[NH+]2CC)c1O,geom_drugs,True,batch2,-5.422601699829102,0.2682026624679565,2.5238852500915527,3.815306663513184,2.3113720417022705,1.135684609413147,1.0,1.0,0.6086956262588501,1.0,1.7576802968978882,0.0,0.0619168169796466,2.7392938137054443,0.1449962705373764,0.1305820196866989,0.2368275672197342,0.0,0.0,7.0,24.0,4.0,4.0,0.0399999991059303,0.2024993449449539,-5.422601699829102
AHYYNNWYBJNWPG-UHFFFAOYSA-N,AHYYNNWYBJNWPG,O=[N+]([O-])c1ccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc1,geom_drugs,True,batch2,-6.310580253601074,0.2518198192119598,2.532932043075561,3.320422410964966,2.178614854812622,1.059870958328247,1.0,1.0,0.6666666865348816,0.0,2.416018486022949,0.0,0.0,6.6178717613220215,0.4268180429935455,0.0,0.6670297980308533,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.163543626666069,-6.310580253601074
AIARMSZYEHULPA-UHFFFAOYSA-N,AIARMSZYEHULPA,Cc1ccc(N2CN(CCC3=CCCCC3)CNC2=S)cc1,geom_drugs,True,batch2,-5.66409158706665,0.2408571243286132,2.7315502166748047,4.22175931930542,2.398688793182373,1.0953404903411863,1.0,1.0,0.6363636255264282,1.0,1.938291072845459,0.0,0.0,4.530970573425293,0.3963489234447479,0.0,0.6003179550170898,0.0,0.0,10.0,28.0,3.0,1.0,0.0,0.1428763270378112,-5.66409158706665
AICYLZXDRQQSPP-UHFFFAOYSA-O,AICYLZXDRQQSPP,C=CCOc1ccc(C[NH2+]Cc2cccnc2)cc1OCC,geom_drugs,True,batch2,-3.707816362380981,0.2849581241607666,3.1403160095214844,3.710139274597168,2.2062768936157227,1.0588099956512451,1.0,1.0,0.6363636255264282,0.0,2.122190475463867,0.0,0.073552131652832,4.888298511505127,0.4245844185352325,0.1499920785427093,1.0,0.0,0.0,10.0,25.0,2.0,3.0,0.0,0.1962603479623794,-3.707816362380981
AIDQJTGMUOXNPX-UHFFFAOYSA-N,AIDQJTGMUOXNPX,COc1ccc(NC(=O)CN2CCc3ccccc3C2)c(OC)c1,geom_drugs,True,batch2,-5.271478652954102,0.2508153319358825,0.9260663986206056,1.8574365377426147,3.110069274902344,1.0976057052612305,1.0,1.0,0.7916666865348816,0.0,2.159127712249756,0.0,0.0,1.1293340921401978,0.7609354257583618,0.0,1.0,0.0,0.0,9.0,26.0,5.0,3.0,0.0,0.1230023950338363,-5.271478652954102
AIFPBXPFZZSEOC-UHFFFAOYSA-N,AIFPBXPFZZSEOC,NC(=O)c1oc2ccccc2c1NC(=O)CN1CCCCC1,geom_drugs,True,batch2,-6.63548755645752,0.2195103019475937,4.159839153289795,3.148552417755127,2.1406524181365967,0.979670226573944,0.9109774231910706,0.7676295638084412,0.5,3.0,1.7979294061660769,0.0,0.0303123351186513,5.373260021209717,0.6569591164588928,0.0987231731414794,0.904987096786499,0.0,0.0,3.0,13.0,2.0,4.0,0.1587222218513488,0.1477797180414199,-6.63548755645752
AIJBVQPEQXKJFG-UHFFFAOYSA-N,AIJBVQPEQXKJFG,COc1cccc2[nH]c3c(N4CCCC(C)C4)ncnc3c12,geom_drugs,True,batch2,-6.251474380493164,0.2470892518758773,4.04445743560791,4.796696186065674,1.9761552810668943,0.9876702427864076,1.0,1.0,0.6363636255264282,1.0,1.8950858116149905,0.0,0.0,4.949662685394287,0.0,0.0,0.1797583401203155,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.1772059798240661,-6.251474380493164
AIKZERFDVSHASF-UHFFFAOYSA-N,AIKZERFDVSHASF,Cc1[nH]c2ccc(C(=O)NCCCN3CCN(C)CC3)cc2c1C,geom_drugs,True,batch2,-4.924717903137207,0.2585353255271911,0.8648493885993958,0.9935705661773682,2.6241822242736816,1.170838713645935,1.0,1.0,0.5833333134651184,0.0,2.206641435623169,0.0,0.0186490193009376,5.484854221343994,0.0,0.1375628113746643,1.0,0.0,0.0,1.0,23.0,3.0,3.0,0.0,0.10755405575037,-4.924717903137207
AIMMNOJYPGPOOG-UHFFFAOYSA-N,AIMMNOJYPGPOOG,Nc1nc(NCC2CCCO2)nc(NCC2CCCO2)c1[N+](=O)[O-],geom_drugs,True,batch2,-4.568064689636231,0.2172203660011291,4.876805782318115,4.971001625061035,1.4850318431854248,1.0742079019546509,0.9424008727073668,0.676061749458313,0.4166666567325592,2.0,1.9604319334030151,0.0,0.0005972363869659,7.124052047729492,0.063459388911724,0.056106474250555,0.4764695465564728,0.0,0.0,7.0,15.0,4.0,3.0,0.5163999795913696,0.1489714533090591,-4.568064689636231
AIMPLYCZMJVFPW-UHFFFAOYSA-N,AIMPLYCZMJVFPW,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCOCC1,geom_drugs,True,batch2,-5.551084518432617,0.2796858549118042,1.1819051504135132,2.661129951477051,2.720866203308105,1.0994981527328491,1.0,1.0,0.7083333134651184,0.0,2.3146042823791504,0.0,0.0642311573028564,3.4841067790985107,0.2415785789489746,0.1310809105634689,0.856571614742279,0.0,0.0,7.0,24.0,6.0,4.0,0.1587142795324325,0.163870483636856,-5.551084518432617
AINVUHXHKFLIQM-UHFFFAOYSA-N,AINVUHXHKFLIQM,O=C(NCCN1CCOCC1)c1ccccc1Oc1ccccc1,geom_drugs,True,batch2,-4.353446960449219,0.2345876693725586,4.468077182769775,5.272421836853027,3.01873517036438,1.0981792211532593,0.9751304388046264,0.9192217588424684,0.4583333432674408,1.0,2.031854152679444,0.0,0.0,6.087181568145752,0.2533513605594635,0.0,0.8022273778915405,0.0,0.0,4.0,17.0,1.0,2.0,0.0,0.1705656796693802,-4.353446960449219
AIRTUKCRWWAWJD-UHFFFAOYSA-O,AIRTUKCRWWAWJD,CCN(CC)CC(=O)Nc1cc([NH+](C)C)nc2ccccc12,geom_drugs,True,batch2,-4.535911083221436,0.1710965633392334,4.86255407333374,5.369913101196289,1.7725341320037842,1.0689319372177124,0.7553634643554688,0.6938678622245789,0.409090906381607,2.0,1.7820868492126465,0.0,0.0016584058757871,6.8821635246276855,0.0195959229022264,0.0983552411198616,0.8146109580993652,0.0,0.0,1.0,11.0,1.0,2.0,0.0,0.0984292924404144,-4.535911083221436
AIUCUIILWJWUTQ-UHFFFAOYSA-N,AIUCUIILWJWUTQ,O=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1,geom_drugs,True,batch2,-5.636085033416748,0.2800600230693817,1.0206636190414429,0.764407753944397,2.716646432876587,1.0419498682022097,1.0,1.0,0.6666666865348816,0.0,2.319404363632202,0.0,0.0610085949301719,2.088956356048584,0.6110239028930664,0.0830646529793739,1.0,0.0,0.0,10.0,23.0,4.0,5.0,0.0683809518814086,0.1471008211374282,-5.636085033416748
AIVBIMLPKQJCSA-UHFFFAOYSA-N,AIVBIMLPKQJCSA,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccn1,geom_drugs,True,batch2,-4.982056617736816,0.2401217967271804,4.733473300933838,3.7383108139038086,1.382366418838501,1.1772042512893677,1.0,0.8495286703109741,0.4166666567325592,1.0,1.7724539041519165,0.0,0.0,4.0858001708984375,0.7224122285842896,0.0,0.3455040156841278,1.0,0.8527975678443909,6.0,17.0,1.0,2.0,0.0088666668161749,0.2709058225154876,-4.982056617736816
AIXLBYYCNAGIEU-UHFFFAOYSA-N,AIXLBYYCNAGIEU,CCCCc1ccc(NC(=S)N2CCN(C(=O)OCC)CC2)cc1,geom_drugs,True,batch2,-5.081180572509766,0.2400907278060913,3.253568172454834,4.161542892456055,3.347407102584839,1.1981648206710815,1.0,1.0,0.5833333134651184,1.0,1.9949709177017207,0.0,4.507302946876735e-05,8.179080963134766,0.0,0.0443223118782043,0.2849766612052917,0.0,0.0,7.0,25.0,2.0,1.0,0.0,0.1678342372179031,-5.081180572509766
AIYOGAHHKKTAAV-VXLYETTFSA-N,AIYOGAHHKKTAAV,Fc1ccc(/C=N/Nc2cc(N3CCOCC3)ncn2)cc1,geom_drugs,True,batch2,-5.778259754180908,0.2528969943523407,3.995732545852661,5.19075870513916,2.0708181858062744,0.9512258172035216,1.0,0.8495286703109741,0.5909090638160706,1.0,1.9661157131195068,0.0,0.0,4.389922142028809,0.4862461686134338,0.0,1.0,0.0,0.0,10.0,18.0,5.0,2.0,0.036666665226221,0.5174041986465454,-5.778259754180908
AIYSNOAATXHFRO-ZROIWOOFSA-N,AIYSNOAATXHFRO,NC1=NC(=O)/C(=C/c2cccc(-c3ccc(S(N)(=O)=O)cc3)c2)S1,geom_drugs,True,batch2,-6.677844047546387,0.2324518412351608,2.2220325469970703,3.0534162521362305,3.164717435836792,1.04504656791687,1.0,1.0,0.6666666865348816,2.0,1.9824002981185915,0.0,0.0,7.571999549865723,0.2149309962987899,0.0,0.4835146069526672,1.0,0.9816235899925232,8.0,18.0,3.0,0.0,0.4634166657924652,0.2998572587966919,-6.677844047546387
AJARTUOIGCEMGP-UHFFFAOYSA-N,AJARTUOIGCEMGP,CC(C)(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1,geom_drugs,True,batch2,-5.938408851623535,0.2572535574436188,0.9206885695457458,2.037270784378052,3.110167980194092,1.063799262046814,1.0,1.0,0.7916666865348816,0.0,2.2522411346435547,0.0,0.012388284318149,0.7970933318138123,0.8935421705245972,0.0524699874222278,1.0,0.0,0.0,10.0,25.0,5.0,2.0,0.1061111092567443,0.1924754977226257,-5.938408851623535
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AJCHUNHYHLURST-UHFFFAOYSA-N,AJCHUNHYHLURST,O=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(O)cc1,geom_drugs,True,batch2,-5.148475646972656,0.3103684186935425,1.0244194269180298,2.3209786415100098,3.224078416824341,1.087311863899231,1.0,1.0,0.7083333134651184,0.0,2.1705379486083984,0.0,0.1318823099136352,2.9451253414154053,0.6561402678489685,0.1340416073799133,1.0,0.0,0.0,4.0,20.0,5.0,4.0,0.5369444489479065,0.2062004804611206,-5.148475646972656
AJDJFWFYAFPYBY-UHFFFAOYSA-N,AJDJFWFYAFPYBY,CN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch2,-5.649213790893555,0.2292940467596054,4.940983772277832,4.225802421569824,0.1955970972776413,0.9478136301040648,0.9027799963951112,0.6979365348815918,0.4545454680919647,1.0,1.8249105215072632,0.0,0.0,7.427162170410156,0.5863575339317322,0.0,0.8588749766349792,0.0,0.0,6.0,14.0,3.0,0.0,0.1570000052452087,0.2120782434940338,-5.649213790893555
AJGNIXQAFVRBAW-PBHICJAKSA-N,AJGNIXQAFVRBAW,N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccc(Br)cc2)C1(C#N)C#N,geom_drugs,True,batch2,-3.201865196228028,0.1633507311344146,5.9274492263793945,4.897194862365723,0.3718116283416748,1.0873692035675049,0.649322509765625,0.649322509765625,0.2916666567325592,0.0,2.475544214248657,0.0,0.0,5.620041370391846,0.7336991429328918,0.0,0.343433529138565,0.0,0.0,4.0,11.0,0.0,0.0,0.0,0.4218534827232361,-3.201865196228028
AJGRXCORJUCTII-UHFFFAOYSA-N,AJGRXCORJUCTII,CSc1ncccc1C(=O)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.312403678894043,0.2891481518745422,2.373499870300293,3.5365827083587646,2.4199743270874023,1.1459784507751465,1.0,1.0,0.7083333134651184,0.0,2.1896026134490967,0.0,0.0864058136940002,4.462847709655762,0.4275972545146942,0.1287343800067901,1.0,0.0,0.0,1.0,23.0,4.0,1.0,0.0,0.1071503311395645,-5.312403678894043
AJKLTOXJWZAGFC-UHFFFAOYSA-N,AJKLTOXJWZAGFC,CCNc1nc(NC(C)(C)C)nc(SC(C(C)=O)C(C)=O)n1,geom_drugs,True,batch2,-6.268702030181885,0.2310574501752853,2.530590772628784,3.805217981338501,2.5603976249694824,1.085706114768982,1.0,0.7716982960700989,0.6818181872367859,2.0,1.77708637714386,0.0,0.0,4.616048336029053,0.2649906575679779,0.0,0.5713330507278442,0.0,0.0,7.0,15.0,6.0,2.0,0.5267142653465271,0.1751947253942489,-6.268702030181885
AJMAIBOMZGOQKJ-UHFFFAOYSA-N,AJMAIBOMZGOQKJ,CCc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch2,-6.201420783996582,0.2515982687473297,1.2042393684387207,2.8885512351989746,2.6886801719665527,1.0661791563034058,1.0,1.0,0.7272727489471436,0.0,2.3132340908050537,0.0,0.0,2.8554060459136963,0.0,0.0,0.6247702240943909,0.0,0.0,10.0,24.0,2.0,2.0,0.0,0.2147168070077896,-6.201420783996582
AJNJVWGYJMZHRW-UHFFFAOYSA-N,AJNJVWGYJMZHRW,O=C(CN1CCCCCC1)Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch2,-6.061080932617188,0.2251474261283874,4.137176036834717,4.850543975830078,2.984483003616333,1.0072544813156128,0.9211735129356384,0.833734393119812,0.5454545617103577,2.0,2.0529444217681885,0.0,0.0218624398112297,2.9795713424682617,0.1308021694421768,0.0442592538893222,1.0,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.1642671823501587,-6.061080932617188
AJSXKTMPEQNQES-CVCOPPNTSA-N,AJSXKTMPEQNQES,CN(C)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1)C2=O,geom_drugs,True,batch2,-4.400381565093994,0.2096697688102722,4.638077735900879,5.624693393707275,2.011969804763794,1.070939064025879,0.8714034557342529,0.8714034557342529,0.375,1.0,2.08428692817688,0.0,0.0008254710701294,7.416455268859863,0.0491414330899715,0.1406072080135345,0.8204452395439148,0.0,0.0,3.0,17.0,0.0,0.0,0.0,0.1479267477989196,-4.400381565093994
AJUSSBWBBDZUPX-UHFFFAOYSA-N,AJUSSBWBBDZUPX,Cc1nn(CCC#N)c(N)c1C1(O)C(=O)Nc2c(Cl)cc(Cl)cc21,geom_drugs,True,batch2,-6.642631530761719,0.2166351079940796,4.2438178062438965,3.849961757659912,0.4490199685096741,1.0537633895874023,0.9783002138137816,0.8908610939979553,0.5,3.0,1.8500291109085083,0.0,0.0,5.704746246337891,0.1335671544075012,0.0,0.749592661857605,0.0,0.0,6.0,11.0,1.0,2.0,0.135619044303894,0.2743327021598816,-6.642631530761719
AJVSSGNKSYTTHY-UHFFFAOYSA-N,AJVSSGNKSYTTHY,COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,geom_drugs,True,batch2,-5.973471641540527,0.2780481576919555,1.720354437828064,2.833077907562256,3.042721033096313,1.1119999885559082,1.0,1.0,0.5833333134651184,0.0,2.205322265625,0.0,0.0610174238681793,5.056972026824951,0.5921340584754944,0.1444950997829437,0.4130060970783233,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.2452964782714843,-5.973471641540527
AJVWNWKMKOEJSP-UHFFFAOYSA-N,AJVWNWKMKOEJSP,CNC(=S)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1,geom_drugs,True,batch2,-6.237181186676025,0.2743421196937561,3.3951308727264404,2.0515873432159424,1.1832579374313354,1.1136630773544312,1.0,1.0,0.5454545617103577,1.0,1.9676971435546875,0.0,0.0750528126955032,1.8719823360443115,0.8867171406745911,0.116640880703926,1.0,1.0,0.9993137121200562,13.0,22.0,1.0,3.0,0.0,0.1197901517152786,-6.237181186676025
AJXJRICBQFSJJZ-UHFFFAOYSA-N,AJXJRICBQFSJJZ,Cc1ccc(CSC2=Nc3sccc3C3=NC(=O)CN23)cc1,geom_drugs,True,batch2,-4.972883224487305,0.2003119438886642,5.119234085083008,4.567271709442139,0.1750315725803375,0.9744229316711426,0.792447030544281,0.4944573938846588,0.4545454680919647,1.0,1.9624263048172,0.0,0.0073954155668616,5.473916530609131,0.2968848347663879,0.0538758151233196,0.621791422367096,0.0,0.0,3.0,7.0,3.0,0.0,0.0,0.2263199090957641,-4.972883224487305
AJXKDMVUTLCKPR-UHFFFAOYSA-N,AJXKDMVUTLCKPR,O=C(Nc1cc(Cl)cc(Cl)c1)C(c1ccccc1)N1CCCCC1,geom_drugs,True,batch2,-4.060658931732178,0.2613654434680938,5.116556644439697,6.210493087768555,2.0109241008758545,1.1454336643218994,0.9888547658920288,0.9014156460762024,0.375,0.0,2.124176263809204,0.0,0.0308503881096839,4.573029041290283,0.0,0.0988495200872421,0.4030250310897827,0.0,0.0,2.0,19.0,1.0,0.0,0.0,0.1504724770784378,-4.060658931732178
AKJUBTFFJQNMQZ-UHFFFAOYSA-N,AKJUBTFFJQNMQZ,O=C(O)c1cc(NCc2ccc(F)cc2)ccc1N1CCOCC1,geom_drugs,True,batch2,-5.671195030212402,0.2518477439880371,2.937502861022949,2.644425630569458,1.8078429698944087,1.0591254234313965,1.0,1.0,0.6666666865348816,0.0,2.286717653274536,0.0,0.0,4.743402004241943,0.8143483996391296,0.0,0.5635746717453003,0.0,0.0,6.0,21.0,5.0,5.0,0.0299999993294477,0.4184875786304474,-5.671195030212402
AKKSUUAPTQRECG-UHFFFAOYSA-N,AKKSUUAPTQRECG,O=C(NC(=S)Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1,geom_drugs,True,batch2,-4.04939603805542,0.2512611150741577,1.7092341184616089,0.9305148124694824,1.9299650192260744,1.0774767398834229,1.0,0.9151530861854552,0.75,0.0,2.232964277267456,0.0,0.0,3.629492998123169,0.838593602180481,0.0,0.3675639629364013,1.0,0.4157275557518005,8.0,15.0,5.0,3.0,0.3071666657924652,0.3093432784080505,-4.04939603805542
AKLSBHBNXOFVTL-UHFFFAOYSA-N,AKLSBHBNXOFVTL,CC1Cc2ccccc2N1C(=O)CSc1nc(N)cc(=O)[nH]1,geom_drugs,True,batch2,-7.2108330726623535,0.2486006319522857,1.5725066661834717,3.1861441135406494,2.435934066772461,0.9762867093086244,1.0,1.0,0.7272727489471436,1.0,2.0973479747772217,0.0,0.0,5.289558410644531,0.508289098739624,0.0,0.5276840329170227,0.0,0.0,5.0,23.0,3.0,2.0,0.2673333287239074,0.360222727060318,-7.2108330726623535
AKMKGSBWOLMTFY-UHFFFAOYSA-N,AKMKGSBWOLMTFY,Cc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2,geom_drugs,True,batch2,-5.078981399536133,0.2406967878341674,3.078536033630371,3.9269673824310303,2.169669389724731,1.1046595573425293,1.0,0.9192217588424684,0.5833333134651184,1.0,2.060981512069702,0.0,0.0,1.4935410022735596,0.5469439625740051,0.0,1.0,0.0,0.0,4.0,17.0,3.0,2.0,0.0615000016987323,0.1770049035549163,-5.078981399536133
AKMOKQKZJMTWSX-UHFFFAOYSA-N,AKMOKQKZJMTWSX,CC(C)(C)NC(=O)NC(=O)CN1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.961587429046631,0.2454010248184204,4.221318244934082,4.782605171203613,3.018462419509888,1.1747384071350098,1.0,1.0,0.5416666865348816,1.0,2.096383571624756,0.0,0.0117139713838696,5.412609577178955,0.1959999799728393,0.0796657279133796,0.3425557315349579,0.0,0.0,3.0,25.0,2.0,2.0,0.0260000005364418,0.155445247888565,-5.961587429046631
AKNANHFIDAISPZ-RCCKNPSSSA-N,AKNANHFIDAISPZ,COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(C)c(C)c2)cc1,geom_drugs,True,batch2,-4.757487773895264,0.2401827126741409,4.004848003387451,3.2945539951324463,0.4708681106567383,1.1611756086349487,1.0,0.8973469734191895,0.5,1.0,2.0505025386810303,0.0,0.0,4.325190544128418,0.5171211361885071,0.0,1.0,0.0,0.0,10.0,18.0,2.0,1.0,0.0,0.1474784314632415,-4.757487773895264
AKNBMTLPQVUEPW-UHFFFAOYSA-N,AKNBMTLPQVUEPW,COCCN(CCOC)Cc1cc(=O)oc2cc3c(cc12)CCC3,geom_drugs,True,batch2,-4.068329811096191,0.2731892168521881,3.956598997116089,3.986716270446777,1.224396824836731,1.135627269744873,1.0,1.0,0.5416666865348816,0.0,2.270855188369751,0.0,0.0507747866213321,4.053614616394043,0.4819309711456299,0.0609201751649379,0.8440809845924377,0.0,0.0,10.0,27.0,3.0,4.0,0.0,0.4006517231464386,-4.068329811096191
AKNCYVKXABJZHH-UHFFFAOYSA-N,AKNCYVKXABJZHH,O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccs1,geom_drugs,True,batch2,-5.892643451690674,0.2503182590007782,3.444174766540528,4.0245561599731445,1.9024847745895384,1.1384660005569458,1.0,1.0,0.5833333134651184,0.0,2.2227373123168945,0.0,0.0,7.120368480682373,0.3538768887519836,0.0,0.6029346585273743,0.0,0.0,8.0,25.0,2.0,1.0,0.0,0.1629015505313873,-5.892643451690674
AKPPGHUNDPTBMX-UHFFFAOYSA-N,AKPPGHUNDPTBMX,CCN1C(=O)C2CCCCN2c2ccc(C(=O)NCCOC)cc21,geom_drugs,True,batch2,-4.798070907592773,0.2504399418830871,3.440258264541626,4.631439685821533,2.386879205703736,1.1247599124908447,1.0,0.9970521926879884,0.5416666865348816,0.0,2.2933506965637207,0.0,0.0,2.2857463359832764,0.0,0.0,0.8256280422210693,0.0,0.0,7.0,20.0,3.0,2.0,0.0156666673719882,0.1530850976705551,-4.798070907592773
AKSLKFUICFVMBE-UHFFFAOYSA-N,AKSLKFUICFVMBE,CN(C)CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O,geom_drugs,True,batch2,-5.702338218688965,0.2453794330358505,3.590186357498169,4.559237957000732,2.775672674179077,1.0164874792099,1.0,1.0,0.5909090638160706,1.0,2.0779354572296143,0.0,0.0025410314556211,6.828498840332031,0.0,0.1366220712661743,1.0,0.0,0.0,4.0,19.0,2.0,1.0,0.0401666648685932,0.2609528005123138,-5.702338218688965
AKSOQEGASORDKK-UHFFFAOYSA-O,AKSOQEGASORDKK,CCC(=O)Nc1sc2c(c1C(N)=O)CC[NH+](Cc1ccccc1)C2,geom_drugs,True,batch2,-5.8023881912231445,0.2722830474376678,4.581291198730469,5.594525337219238,2.516045331954956,1.1234982013702393,1.0,1.0,0.4583333432674408,1.0,1.922246217727661,0.0,0.0707332864403724,3.7110300064086914,0.0,0.1510108113288879,1.0,0.0,0.0,5.0,23.0,1.0,2.0,0.0554333329200744,0.126544713973999,-5.8023881912231445
AKWHZMCHGZLRJT-UHFFFAOYSA-N,AKWHZMCHGZLRJT,O=P(CCN1CCCCC1)(c1ccccc1)c1ccccc1,geom_drugs,True,batch2,-4.029019832611084,0.251919686794281,4.153960704803467,4.566794395446777,1.367171287536621,1.0940501689910889,0.865169107913971,0.6979365348815918,0.409090906381607,0.0,2.2826895713806152,0.0,0.0772124975919723,4.126201629638672,0.6414564847946167,0.0956813842058181,1.0,0.0,0.0,8.0,14.0,1.0,2.0,0.0,0.1461818963289261,-4.029019832611084
AKXMXZBIFOJBPI-UHFFFAOYSA-N,AKXMXZBIFOJBPI,CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,geom_drugs,True,batch2,-7.910303592681885,0.2661997079849243,2.574212074279785,3.337941169738769,2.021853446960449,1.1496200561523438,1.0,1.0,0.7083333134651184,2.0,1.7424687147140503,0.0,0.0799037665128707,3.855331897735596,0.6111109852790833,0.0889601036906242,1.0,0.0,0.0,12.0,23.0,7.0,4.0,0.6928703784942627,0.1876906603574752,-7.910303592681885
AKYGOEVGMSSOLO-UHFFFAOYSA-N,AKYGOEVGMSSOLO,COc1ccccc1NC(=S)NNC(=O)c1cc(C)n(C)n1,geom_drugs,True,batch2,-4.96589994430542,0.2553671598434448,1.6319743394851685,2.747066020965576,2.8715341091156006,1.0034981966018677,1.0,0.6679243445396423,0.6818181872367859,0.0,2.1814522743225098,0.0,0.0,0.8698667287826538,0.8678962588310242,0.0,1.0,0.0,0.0,2.0,11.0,6.0,1.0,0.2887142896652221,0.129705399274826,-4.96589994430542
ALBKRSDVIHCTDC-UHFFFAOYSA-N,ALBKRSDVIHCTDC,CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch2,-5.569937229156494,0.2638078927993774,1.837052345275879,1.9758375883102417,3.181946516036988,1.159999966621399,1.0,1.0,0.6666666865348816,1.0,2.073608160018921,0.0,0.0524883531033992,5.191702842712402,0.3173372149467468,0.1415016502141952,0.1570344865322113,0.0,0.0,7.0,25.0,4.0,2.0,0.1804761886596679,0.1595561355352401,-5.569937229156494
ALCCOAQLOCWUPS-UHFFFAOYSA-O,ALCCOAQLOCWUPS,O=C(NCC[NH2+]CCO)c1c(O)c2cccc3c2n(c1=O)CCC3,geom_drugs,True,batch2,-5.076590061187744,0.2759354710578918,1.8799452781677248,3.206028699874878,2.4343128204345703,1.0716845989227295,1.0,0.8932783007621765,0.6666666865348816,3.0,1.6958922147750854,0.0,0.1211343482136726,2.370435237884521,0.7753969430923462,0.1438749730587005,1.0,1.0,0.99310564994812,11.0,16.0,6.0,5.0,0.6881428360939026,0.2011078298091888,-5.076590061187744
ALDHXMYCWAIJGB-ZHZULCJRSA-N,ALDHXMYCWAIJGB,NNC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,-4.781450271606445,0.1806232333183288,4.816811561584473,5.823845386505127,1.994277715682984,1.072544813156128,0.7568948864936829,0.6339035630226135,0.375,1.0,1.8238110542297363,0.0,0.0,7.015273571014404,0.2706823348999023,0.0,0.843930721282959,0.0,0.0,2.0,11.0,2.0,0.0,0.255476176738739,0.0873662456870079,-4.781450271606445
ALDSDAIKNKWZLV-UHFFFAOYSA-N,ALDSDAIKNKWZLV,CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)NC(C)(C)C,geom_drugs,True,batch2,-5.935466766357422,0.2085952460765838,3.196150064468384,3.849379777908325,1.5535976886749268,1.1731326580047607,0.986270546913147,0.7814270853996277,0.5,4.0,1.8342852592468264,0.0,0.0042054303921759,6.367678165435791,0.0,0.1033447161316871,0.3317255079746246,0.0,0.0,7.0,13.0,3.0,1.0,0.2102500051259994,0.2257265895605087,-5.935466766357422
ALERHQZDTZAZKN-UHFFFAOYSA-N,ALERHQZDTZAZKN,O=[N+]([O-])c1ccc(N2CCN(c3ccccn3)CC2)c(Cl)c1,geom_drugs,True,batch2,-6.944629192352295,0.3093712925910949,0.4250871539115906,1.654315948486328,3.3150577545166016,0.9762867093086244,1.0,1.0,0.6818181872367859,1.0,2.0103600025177,0.0,0.1350459307432174,3.155332565307617,0.7357943058013916,0.135113313794136,1.0,0.0,0.0,5.0,22.0,3.0,1.0,0.0209166668355464,0.1316426992416381,-6.944629192352295
ALIVYXMWXKJRRK-UHFFFAOYSA-N,ALIVYXMWXKJRRK,COc1ccccc1N1CCN(Cc2ccc(F)cc2)CC1,geom_drugs,True,batch2,-6.247495174407959,0.2994061410427093,2.2475950717926025,3.1670031547546387,1.7455865144729614,1.018580675125122,1.0,1.0,0.7272727489471436,1.0,2.0573818683624268,0.0,0.1229590326547622,2.5492289066314697,0.7585465908050537,0.1366915553808212,1.0,0.0,0.0,7.0,30.0,3.0,3.0,0.0,0.1570196449756622,-6.247495174407959
ALKSLVZJNZGOMN-UHFFFAOYSA-N,ALKSLVZJNZGOMN,Cc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch2,-6.069995403289795,0.2588106691837311,2.9158849716186523,3.368316888809204,1.3840210437774658,0.9854336977005004,1.0,0.949233889579773,0.6363636255264282,1.0,2.090824842453003,0.0,0.0254305191338062,4.698129177093506,0.336270272731781,0.0445694141089916,0.6835898160934448,0.0,0.0,4.0,20.0,5.0,3.0,0.0188888888806104,0.1569530367851257,-6.069995403289795
ALLNCBRRCOFRHF-UHFFFAOYSA-N,ALLNCBRRCOFRHF,Clc1nc(NCCN2CCOCC2)nc(NCc2ccccc2)n1,geom_drugs,True,batch2,-4.938082218170166,0.2392910271883011,2.610635757446289,2.518097162246704,2.211538314819336,1.1107383966445925,1.0,0.8932783007621765,0.5833333134651184,2.0,1.948233962059021,0.0,0.0192967616021633,5.5146355628967285,0.2886735796928406,0.1472996324300766,0.1535220593214035,0.0,0.0,2.0,16.0,4.0,4.0,0.1447619050741195,0.1115210875868797,-4.938082218170166
ALQCDKBKKNSDMG-UHFFFAOYSA-N,ALQCDKBKKNSDMG,O=C(Cc1ccccc1[N+](=O)[O-])NCCCN1CCOCC1,geom_drugs,True,batch2,-6.327334403991699,0.2519460916519165,1.1850810050964355,2.894892692565918,2.665957450866699,1.0193548202514648,1.0,1.0,0.8181818127632141,1.0,2.055282592773437,0.0,0.0176218263804912,5.446249485015869,0.1958282738924026,0.1244239509105682,1.0,0.0,0.0,9.0,24.0,6.0,2.0,0.3529999852180481,0.1165634542703628,-6.327334403991699
ALRGNTIVEUSRRL-UHFFFAOYSA-N,ALRGNTIVEUSRRL,Cc1cccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)c1C,geom_drugs,True,batch2,-6.010717391967773,0.2400373369455337,0.2114550620317459,1.5696018934249878,3.2448570728302,1.2215913534164429,1.0,1.0,0.6666666865348816,1.0,1.924926996231079,0.0,0.0,2.2239813804626465,0.8983976244926453,0.0,0.7451797723770142,0.0,0.0,7.0,20.0,4.0,3.0,0.0,0.1856613159179687,-6.010717391967773
ALSNWIVWTGYOCE-UHFFFAOYSA-N,ALSNWIVWTGYOCE,Cc1cc(Br)ccc1NC(=O)CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-6.1923604011535645,0.2819586098194122,3.981481552124024,2.7494089603424072,0.324133425951004,1.1342796087265017,1.0,1.0,0.5416666865348816,1.0,1.8140708208084104,0.0,0.0924599319696426,2.9319584369659424,0.7074636816978455,0.0941356569528579,1.0,1.0,0.7737633585929871,10.0,21.0,3.0,2.0,0.0,0.1356589347124099,-6.1923604011535645
ALTXFSRSHBYPCL-UHFFFAOYSA-N,ALTXFSRSHBYPCL,COCCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,geom_drugs,True,batch2,-5.661282539367676,0.2660361230373382,3.854401588439941,3.683948040008545,1.309324026107788,1.2056773900985718,1.0,1.0,0.5833333134651184,1.0,1.947713613510132,0.0,0.0577300116419792,4.087836742401123,0.2957772314548492,0.1406096816062927,0.7797725200653076,0.0,0.0,6.0,23.0,1.0,4.0,0.0,0.1361628770828247,-5.661282539367676
ALUAWMIKIFEMQG-UHFFFAOYSA-O,ALUAWMIKIFEMQG,C[NH+](C)CCOc1ccc2c(c1)Sc1ccccc1CC2=O,geom_drugs,True,batch2,-5.186152935028076,0.3043393492698669,2.964312791824341,4.324547290802002,2.680227756500244,1.0398852825164795,1.0,1.0,0.5909090638160706,0.0,2.338785648345948,0.0,0.1147235408425331,4.104864120483398,0.4534506201744079,0.1407830417156219,0.1335417628288269,0.0,0.0,6.0,23.0,2.0,2.0,0.0,0.1488298922777176,-5.186152935028076
ALYSEPMVWFCZKH-UHFFFAOYSA-N,ALYSEPMVWFCZKH,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Br)cc1,geom_drugs,True,batch2,-6.556977272033691,0.2785546481609344,3.750840187072754,4.289046287536621,3.140451192855835,1.098637938499451,1.0,0.949233889579773,0.5416666865348816,1.0,1.8230185508728027,0.0,0.0839060544967651,4.492754459381104,0.3938732743263244,0.1274216026067733,1.0,0.0,0.0,6.0,20.0,4.0,2.0,0.0643333345651626,0.2152405679225921,-6.556977272033691
AMBPIKSQPHQYTQ-UHFFFAOYSA-N,AMBPIKSQPHQYTQ,COc1ccccc1N1CCN(CCc2ccccc2)CC1,geom_drugs,True,batch2,-5.979609489440918,0.2649635970592499,1.943152666091919,3.219947099685669,2.425301074981689,1.060387134552002,1.0,1.0,0.7272727489471436,0.0,2.251202344894409,0.0,0.0292508844286203,5.023882389068604,0.0,0.1343829780817031,0.5376218557357788,0.0,0.0,6.0,31.0,3.0,2.0,0.0,0.1829615831375122,-5.979609489440918
AMBRSBURGNRVOV-UHFFFAOYSA-N,AMBRSBURGNRVOV,CN(C)CCCNC(=S)N1CCn2c(nc3ccccc32)C1,geom_drugs,True,batch2,-5.729861736297607,0.2636880278587341,2.385202169418335,3.915407180786133,2.568831443786621,1.066551923751831,1.0,1.0,0.7272727489471436,2.0,1.8865052461624143,0.0,0.0713379085063934,3.9786670207977295,0.0,0.1660278588533401,1.0,0.0,0.0,9.0,24.0,5.0,3.0,0.0,0.1207401379942894,-5.729861736297607
AMEOHHNHJQAZNI-XBXARRHUSA-N,AMEOHHNHJQAZNI,O=C(c1cccs1)N1CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch2,-6.579154968261719,0.2923099994659424,3.3303613662719727,3.805845975875856,2.0987772941589355,1.0447598695755005,1.0,0.949233889579773,0.5909090638160706,0.0,2.262066602706909,0.0,0.0885427147150039,4.074250221252441,0.5105319619178772,0.1071857661008834,1.0,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.2501647472381592,-6.579154968261719
AMGDLCZLNMBXEA-UHFFFAOYSA-N,AMGDLCZLNMBXEA,COCC(C)N=C1NN=C(c2ccc(NC(C)=O)cc2)CS1,geom_drugs,True,batch2,-5.20726490020752,0.2699492573738098,2.1138288974761963,2.919519186019897,1.981398105621338,1.0391684770584106,1.0,0.8932783007621765,0.6818181872367859,1.0,1.9859563112258911,0.0,0.0604382678866386,4.799452304840088,0.5239025950431824,0.1145698055624961,0.5466715693473816,0.0,0.0,10.0,16.0,4.0,2.0,0.1675555557012558,0.1108653023838996,-5.20726490020752
AMHCYPSCUUSKRO-LZYBPNLTSA-N,AMHCYPSCUUSKRO,O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1/C=N/NCCO,geom_drugs,True,batch2,-7.658360958099365,0.241667702794075,2.170126676559448,1.6998800039291382,2.759268522262573,0.9533476829528807,1.0,0.9929835200309752,0.7272727489471436,3.0,1.847729206085205,0.0,0.0204269979149103,1.500365972518921,0.7459284067153931,0.0420578643679618,1.0,0.0,0.0,4.0,18.0,5.0,2.0,0.6219791769981384,0.3143074512481689,-7.658360958099365
AMHDMNUWSHUTLS-UHFFFAOYSA-N,AMHDMNUWSHUTLS,Cc1cccc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1,geom_drugs,True,batch2,-5.808040618896484,0.2465768903493881,2.043710470199585,3.410902976989746,2.936862230300904,0.9919999837875366,1.0,1.0,0.6818181872367859,1.0,1.8378771543502808,0.0,0.0,2.132246494293213,0.0128079252317547,0.0,0.6424643993377686,0.0,0.0,6.0,19.0,5.0,2.0,0.0,0.2647813260555267,-5.808040618896484
AMHVISILGFPWNE-UHFFFAOYSA-N,AMHVISILGFPWNE,O=C(CNS(=O)(=O)c1cccs1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-5.564101219177246,0.2308040261268615,3.5837621688842773,4.924968242645264,2.9555726051330566,1.0982365608215332,1.0,1.0,0.5416666865348816,2.0,1.7613348960876465,0.0,0.0,8.790336608886719,0.0,0.0,0.4265379905700683,0.0,0.0,2.0,21.0,3.0,2.0,0.1615000069141388,0.1574073582887649,-5.564101219177246
AMHVJLFJKKQDCM-UHFFFAOYSA-N,AMHVJLFJKKQDCM,COCc1c(C#N)c(NCCc2ccccc2)nc(C)c1[N+](=O)[O-],geom_drugs,True,batch2,-5.457766532897949,0.2345592826604843,4.461149215698242,5.522628307342529,3.023123979568481,1.0715411901474,0.9725199937820436,0.8235852122306824,0.4166666567325592,1.0,1.892741322517395,0.0,0.0,7.890364170074463,0.0,0.0,0.5498281717300415,0.0,0.0,4.0,17.0,2.0,0.0,0.1956190466880798,0.1584484875202179,-5.457766532897949
AMJLPOOQDHBZPR-UHFFFAOYSA-O,AMJLPOOQDHBZPR,COc1ccc2c(c1)C(C1CC[NH+](C)CC1)Oc1ccccc1S2,geom_drugs,True,batch2,-4.571881294250488,0.2478010207414627,4.639039516448975,5.2958984375,1.8357224464416504,1.1410466432571411,0.9370409846305848,0.7935730814933777,0.4583333432674408,0.0,2.1879632472991943,0.0,0.0294258333742618,5.664303779602051,0.654559850692749,0.1342993825674057,1.0,0.0,0.0,3.0,14.0,1.0,2.0,0.0,0.1658721268177032,-4.571881294250488
AMLASYVMHLFSQE-UHFFFAOYSA-N,AMLASYVMHLFSQE,CCc1ccc(OCC(=O)O/N=C(\N)c2cccnc2)cc1,geom_drugs,True,batch2,-5.4885334968566895,0.2606852650642395,1.1545203924179075,1.772305965423584,3.3037171363830566,0.9849175810813904,1.0,0.94516521692276,0.6818181872367859,0.0,2.1244657039642334,0.0,0.0072287735529243,0.4993823766708374,0.960268497467041,0.0447639599442482,1.0,0.0,0.0,3.0,18.0,5.0,3.0,0.3722222149372101,0.2188091576099395,-5.4885334968566895
AMLCNIMBPGKJHH-UHFFFAOYSA-N,AMLCNIMBPGKJHH,Cc1cc(C)nc(N2CCC(C(=O)NC3CCCCCC3)CC2)n1,geom_drugs,True,batch2,-5.093416213989258,0.2501116394996643,0.6967052221298218,1.4412719011306765,3.295435667037964,1.1805877685546875,1.0,1.0,0.6666666865348816,0.0,2.3995883464813232,0.0,0.0,2.3619182109832764,0.7234117984771729,0.0,0.7039416432380676,0.0,0.0,6.0,22.0,5.0,2.0,0.0,0.1802667528390884,-5.093416213989258
AMLPRIYOXKCPCV-UHFFFAOYSA-N,AMLPRIYOXKCPCV,C=CCn1c(N)c(C(=O)OCC(C)C)c2nc3ccccc3nc21,geom_drugs,True,batch2,-5.400852203369141,0.2509290277957916,3.5427520275115967,4.441880226135254,2.086222887039185,1.072487473487854,1.0,0.9970521926879884,0.5833333134651184,2.0,1.7504452466964722,0.0,0.0433951690793037,3.860687017440796,0.0,0.0967975929379463,0.2684487402439117,0.0,0.0,9.0,20.0,4.0,3.0,0.2558888792991638,0.3240803182125091,-5.400852203369141
AMNFPRKGDZATTO-UHFFFAOYSA-N,AMNFPRKGDZATTO,N/C(=N\OC(=O)CC1CCCCC1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-4.867302894592285,0.1943556517362594,4.713253974914551,5.23468017578125,1.0278174877166748,0.9973620176315308,0.7934191823005676,0.6201061010360718,0.4545454680919647,1.0,2.009560823440552,0.0,3.193956581526436e-05,8.30040168762207,0.0772428661584854,0.0426386669278144,0.5666448473930359,0.0,0.0,2.0,11.0,3.0,0.0,0.3415714204311371,0.4714761972427368,-4.867302894592285
AMOOVLSHIXLLFK-UHFFFAOYSA-N,AMOOVLSHIXLLFK,COc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,geom_drugs,True,batch2,-4.94273567199707,0.2379747927188873,3.851384401321411,4.738975524902344,1.8499281406402588,1.004874587059021,0.9709548354148864,0.7716982960700989,0.5,1.0,1.91279411315918,0.0,0.0,4.734730243682861,0.157209888100624,0.0,0.7362989783287048,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1854830235242843,-4.94273567199707
AMORGMKKSNTPCK-UHFFFAOYSA-N,AMORGMKKSNTPCK,Cc1ccc(NC(=O)NCC(c2ccccc2)N(C)C)cc1,geom_drugs,True,batch2,-5.534882068634033,0.2616995871067047,3.361759185791016,4.533836364746094,2.9168405532836914,1.0586093664169312,1.0,0.9970521926879884,0.5909090638160706,0.0,2.115746021270752,0.0,0.0218495596200227,4.698392868041992,0.0,0.076602004468441,1.0,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.1585739254951477,-5.534882068634033
AMPDMRCJIODYTI-UHFFFAOYSA-O,AMPDMRCJIODYTI,CCc1nc([NH2+]CC2CCCO2)c2oc3ccccc3c2n1,geom_drugs,True,batch2,-5.696206569671631,0.2473488748073578,3.5236337184906006,3.586996793746948,1.0986591577529907,0.9855770468711852,1.0,0.8413913249969482,0.6363636255264282,1.0,1.7594242095947266,0.0,0.0,3.745600461959839,0.343975692987442,0.0,1.0,0.0,0.0,6.0,14.0,4.0,3.0,0.0634666681289672,0.1235258728265762,-5.696206569671631
AMPVOUMCXYCMAI-UHFFFAOYSA-N,AMPVOUMCXYCMAI,COc1cccc(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1,geom_drugs,True,batch2,-6.626991271972656,0.2661753892898559,3.439537048339844,3.578856468200684,1.3162295818328855,1.1616917848587036,1.0,1.0,0.5833333134651184,0.0,2.429089069366455,0.0,0.0355444811284542,3.923570156097412,0.0,0.0810300856828689,0.4875810146331787,0.0,0.0,10.0,32.0,1.0,1.0,0.0,0.1259807646274566,-6.626991271972656
AMQUKMMEHWTNIV-UHFFFAOYSA-N,AMQUKMMEHWTNIV,Cc1cc2nc(/N=C(\N)NC(=O)C(C)C)nc(C)c2cc1C,geom_drugs,True,batch2,-3.849500417709351,0.2638421952724457,2.728490114212036,3.8917531967163086,2.278950929641724,1.0182652473449707,1.0,0.8454599976539612,0.6818181872367859,0.0,2.2896411418914795,0.0,0.021652577444911,1.5311912298202517,0.4758770167827606,0.0434388928115367,1.0,0.0,0.0,7.0,15.0,6.0,0.0,0.5543333292007446,0.1423222422599792,-3.849500417709351
AMRRSEQMPXIWPA-UHFFFAOYSA-N,AMRRSEQMPXIWPA,CCCCn1c(O)c(C(C)=NCCN2CCOCC2)c(=O)[nH]c1=O,geom_drugs,True,batch2,-6.210521221160889,0.247337058186531,0.3842208087444305,1.6936665773391724,3.232001781463623,1.1386380195617676,1.0,0.9970521926879884,0.7083333134651184,1.0,2.090355634689331,0.0,0.0156002426519989,4.318015575408936,0.2808231115341186,0.0426455736160278,0.7942299842834473,0.0,0.0,8.0,20.0,7.0,1.0,0.5821666717529297,0.1820099651813507,-6.210521221160889
AMSLSGRRPQDLLZ-UHFFFAOYSA-O,AMSLSGRRPQDLLZ,OC(c1ccc(F)cc1)C(c1ccccc1)[NH+]1CCOCC1,geom_drugs,True,batch2,-5.2336931228637695,0.2072770148515701,4.471765518188477,5.233899593353272,1.6475062370300293,1.017032265663147,0.8523343801498413,0.7964256405830383,0.4545454680919647,1.0,1.806313157081604,0.0,0.0,2.8873226642608643,0.7737568020820618,0.0,1.0,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1610233932733535,-5.2336931228637695
AMZDXYMVLUSNAP-UHFFFAOYSA-N,AMZDXYMVLUSNAP,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(Cl)c1,geom_drugs,True,batch2,-5.205076217651367,0.2786324620246887,4.148394107818604,3.938105821609497,0.4218626022338867,1.1382938623428345,1.0,1.0,0.5416666865348816,0.0,2.3143908977508545,0.0,0.062917523086071,3.371734857559204,0.0,0.1267662793397903,0.5217671990394592,0.0,0.0,6.0,24.0,2.0,2.0,0.0,0.123426929116249,-5.205076217651367
AMZORTHDRNMFTE-UHFFFAOYSA-N,AMZORTHDRNMFTE,CCOc1ccc(NC2OCC(O)C(O)C2O)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-5.871091842651367,0.2503213584423065,0.8535146713256836,1.5359421968460083,3.201014518737793,0.9652186632156372,1.0,1.0,0.8181818127632141,1.0,1.9372402429580688,0.0,0.0,2.189038753509521,0.0,0.0,0.8291338682174683,0.0,0.0,9.0,19.0,7.0,5.0,0.9634073972702026,0.2853432893753052,-5.871091842651367
ANAOIPQAWFKTSG-UHFFFAOYSA-N,ANAOIPQAWFKTSG,COc1cccc(C2N=C(c3ccccc3C)NO2)c1OC,geom_drugs,True,batch2,-5.561859130859375,0.2574432790279388,2.664278745651245,3.6175503730773926,1.993830919265747,0.9848315119743348,1.0,1.0,0.7272727489471436,0.0,2.3507421016693115,0.0,0.0,4.366840839385986,0.1844643950462341,0.0,0.6002303957939148,0.0,0.0,5.0,20.0,4.0,2.0,0.0,0.1609164923429489,-5.561859130859375
ANCIYSVAHZBPLI-ATVHPVEESA-N,ANCIYSVAHZBPLI,CN(C)c1ccc(/C=C2\NC(=S)N(Cc3ccccc3)C2=O)cc1,geom_drugs,True,batch2,-5.693199634552002,0.2407003939151764,4.620174407958984,5.395418643951416,1.3072751760482788,1.104430079460144,1.0,1.0,0.4583333432674408,1.0,1.93760085105896,0.0,0.0,6.020306587219238,0.3410133719444275,0.0,0.6493428945541382,0.0,0.0,8.0,20.0,1.0,1.0,0.0,0.1800755560398101,-5.693199634552002
ANDZPQWJOWTPMK-UHFFFAOYSA-N,ANDZPQWJOWTPMK,Cc1cccc(OCC2CCCN(Cc3nc(C4CC4)no3)C2)c1,geom_drugs,True,batch2,-4.633113861083984,0.2775624096393585,3.996562004089356,4.229897499084473,2.727545738220215,1.1370608806610107,1.0,0.9014156460762024,0.5,0.0,2.194096326828003,0.0,0.0605183988809585,3.505688667297364,0.2290283143520355,0.1238976791501045,0.9211419224739076,0.0,0.0,4.0,20.0,4.0,3.0,0.0,0.1301999241113662,-4.633113861083984
ANGKOCUUWGHLCE-PKOBYXMFSA-N,ANGKOCUUWGHLCE,C[N+]1(C)CC[C@H](OC(=O)[C@@](O)(c2ccccc2)C2CCCC2)C1,geom_drugs,True,batch2,-5.066227436065674,0.24961718916893,3.226583480834961,3.724008798599243,1.5105311870574951,1.1347670555114746,1.0,1.0,0.52173912525177,1.0,1.910726547241211,0.0,0.0205990802496671,3.924258232116699,0.2912375032901764,0.046971034258604,0.624332845211029,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.1671460717916488,-5.066227436065674
ANGUYRQKNMEYQC-UHFFFAOYSA-N,ANGUYRQKNMEYQC,CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,geom_drugs,True,batch2,-4.92759370803833,0.25012868642807,2.82983946800232,3.819826602935791,2.916374444961548,1.1750537157058716,1.0,1.0,0.625,0.0,2.2335314750671387,0.0,0.0,1.960310697555542,0.3079328238964081,0.0,0.8433132767677307,0.0,0.0,8.0,23.0,4.0,0.0,0.2056666612625122,0.2137297689914703,-4.92759370803833
ANGVEPFEISKGIC-UHFFFAOYSA-N,ANGVEPFEISKGIC,CN(Cc1ccc(Br)cc1)CC(O)COc1cccc(Br)c1,geom_drugs,True,batch2,-5.403282642364502,0.250221848487854,4.414924144744873,5.590048789978027,3.416708469390869,1.1085591316223145,1.0,1.0,0.5,1.0,1.795493245124817,0.0,0.021296976134181,5.3245062828063965,0.2733904719352722,0.1316430419683456,0.4546232223510742,0.0,0.0,2.0,20.0,1.0,2.0,0.0,0.1635490357875824,-5.403282642364502
ANHCGXPONAGNRS-UHFFFAOYSA-N,ANHCGXPONAGNRS,Cc1cccc(OCC(O)CN2CC3(C)CC2CC(C)(C)C3)c1,geom_drugs,True,batch2,-5.888720989227295,0.2540465593338012,3.8520352840423584,4.567543983459473,2.069386005401612,1.1679140329360962,1.0,1.0,0.47826087474823,1.0,1.752705454826355,0.0,0.0308717247098684,5.307328701019287,0.3220971822738647,0.0936954170465469,1.0,0.0,0.0,6.0,22.0,1.0,2.0,0.0,0.3372648954391479,-5.888720989227295
ANHZFWMMEHONEN-UHFFFAOYSA-N,ANHZFWMMEHONEN,S=C(NCCN1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,-5.959336757659912,0.250083178281784,2.286954879760742,2.3339455127716064,1.6460466384887695,1.1918853521347046,1.0,1.0,0.625,0.0,2.246739149093628,0.0,0.0,4.339062213897705,0.2470716834068298,0.0,0.8284068703651428,0.0,0.0,11.0,23.0,3.0,4.0,0.0,0.1449612826108932,-5.959336757659912
ANJDTJVGOTZACW-UHFFFAOYSA-N,ANJDTJVGOTZACW,N=C1C(c2ccccc2)=C(O)CN1c1ccc2c(c1)OCO2,geom_drugs,True,batch2,-6.091462135314941,0.2706318795681,4.028210163116455,4.79640007019043,1.783997893333435,0.919713258743286,1.0,0.8454599976539612,0.5454545617103577,0.0,2.101731300354004,0.0,0.0,2.150690078735352,0.5170800089836121,0.0,0.3668826222419739,0.0,0.0,3.0,16.0,3.0,2.0,0.0577999986708164,0.1584390699863433,-6.091462135314941
ANKMOSXNTXJOHZ-UHFFFAOYSA-N,ANKMOSXNTXJOHZ,O=C(COc1ccccc1Cl)Nc1ccc(N2CCCC2)cc1,geom_drugs,True,batch2,-5.259420394897461,0.2418219447135925,2.773591995239258,3.3327105045318604,2.0290563106536865,1.0598136186599731,1.0,1.0,0.6086956262588501,1.0,1.82515561580658,0.0,0.0,4.836455821990967,0.2348647713661193,0.0,0.5405008792877197,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1723288744688034,-5.259420394897461
ANLIMUMINJIMNC-UHFFFAOYSA-N,ANLIMUMINJIMNC,COc1ccc(CCN(C)C(=S)Nc2cccc(C)c2)cc1OC,geom_drugs,True,batch2,-4.614846229553223,0.25014728307724,1.273495316505432,0.7502306699752808,2.515794038772583,1.169749140739441,1.0,0.9970521926879884,0.5416666865348816,0.0,2.2914693355560303,0.0,0.0,2.425997257232666,0.0,0.0,0.8483231663703918,0.0,0.0,5.0,19.0,2.0,4.0,0.0,0.1940642446279525,-4.614846229553223
ANLJYUKVTULJNV-UHFFFAOYSA-N,ANLJYUKVTULJNV,Cc1ccnc(N2CCCC(C(=O)Nc3ccc(C)c(C)c3)C2)n1,geom_drugs,True,batch2,-5.250191688537598,0.2404865026473999,3.834326982498169,4.937749862670898,1.9634991884231567,1.1204301118850708,1.0,0.8973469734191895,0.4583333432674408,1.0,1.847859501838684,0.0,0.0,4.072774887084961,0.4229053258895874,0.0,0.3792352378368377,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1273832023143768,-5.250191688537598
ANLZHCFUERYHGD-UHFFFAOYSA-N,ANLZHCFUERYHGD,NNc1nc(NCc2ccccc2)nc(N2CCOCC2)n1,geom_drugs,True,batch2,-6.032379150390625,0.2382241934537887,3.711349010467529,3.9437997341156006,1.1463388204574585,0.9789534211158752,1.0,0.7238799929618835,0.5909090638160706,2.0,1.7225472927093506,0.0,0.0,4.809687614440918,0.2362763583660125,0.0,0.8294315934181213,0.0,0.0,5.0,15.0,6.0,3.0,0.515250027179718,0.1491726189851761,-6.032379150390625
ANPBQRLTTXYNDB-UHFFFAOYSA-N,ANPBQRLTTXYNDB,O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccccc1F,geom_drugs,True,batch2,-4.631333827972412,0.2593483030796051,2.5423080921173096,3.554147481918335,2.635408639907837,0.9712688326835632,1.0,0.8661187291145325,0.6521739363670349,0.0,2.352078914642334,0.0,0.0,1.6689757108688354,0.398406982421875,0.0,0.6786421537399292,0.0,0.0,2.0,14.0,3.0,2.0,0.0,0.124766506254673,-4.631333827972412
ANTBFVQNFHSECY-UHFFFAOYSA-O,ANTBFVQNFHSECY,O=C(COc1ccc(Br)cc1)N1CC[NH+](Cc2ccncc2)CC1,geom_drugs,True,batch2,-5.341567993164063,0.2667647004127502,2.214253664016724,3.039348125457764,2.049745321273804,1.1351398229599,1.0,1.0,0.6666666865348816,0.0,2.181528329849243,0.0,0.0364892333745956,5.547577381134033,0.313046395778656,0.1447194516658783,0.1665404140949249,0.0,0.0,5.0,26.0,4.0,2.0,0.0,0.1875562220811844,-5.341567993164063
ANWGELFMPTZVER-UHFFFAOYSA-N,ANWGELFMPTZVER,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccco1,geom_drugs,True,batch2,-5.899311065673828,0.2372345775365829,3.856616735458374,4.726558208465576,2.0722877979278564,1.0262365341186523,0.9688716530799866,0.8199369311332703,0.5416666865348816,1.0,2.019792318344116,0.0,0.0033057229593396,0.9896783828735352,0.8476447463035583,0.0112125715240836,1.0,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.47421795129776,-5.899311065673828
ANYPJMIYSNPMPB-LPYMAVHISA-N,ANYPJMIYSNPMPB,C/C(=N\Nc1cc(N2CCCCC2)nc(C)n1)c1ccc(Br)cc1,geom_drugs,True,batch2,-4.587680339813232,0.2502488791942596,4.619753360748291,5.2008490562438965,3.029285430908203,1.1486451625823977,1.0,1.0,0.5416666865348816,0.0,2.226813316345215,0.0,0.0,6.276448249816895,0.4356011748313904,0.0,1.0,0.0,0.0,3.0,22.0,3.0,1.0,0.0,0.1273289322853088,-4.587680339813232
AOBFFOFZEQSMNS-UHFFFAOYSA-N,AOBFFOFZEQSMNS,O=C(NCCN1CCOCC1)c1cc(=O)[nH]c2ccc(Br)cc12,geom_drugs,True,batch2,-4.281983375549316,0.2419609874486923,4.56838321685791,4.5033278465271,1.2755334377288818,1.0562007427215576,1.0,0.9014156460762024,0.47826087474823,1.0,2.09693455696106,0.0,0.0,4.938068866729736,0.4235534071922302,0.0,0.4506998360157013,0.0,0.0,8.0,20.0,3.0,3.0,0.1202500015497207,0.1089968234300613,-4.281983375549316
AOHDVPPKHMBOEK-AWEZNQCLSA-N,AOHDVPPKHMBOEK,NCCCC[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1,geom_drugs,True,batch2,-6.48463249206543,0.2913772761821747,1.5131858587265017,3.048428058624268,2.5387990474700928,1.0361003875732422,1.0,1.0,0.8636363744735718,0.0,2.1120834350585938,0.0,0.0854577869176864,2.362868309020996,0.5712842345237732,0.1018213629722595,0.6960771083831787,0.0,0.0,18.0,30.0,5.0,3.0,0.2571666538715362,0.2232948243618011,-6.48463249206543
AOIZTFHFMFILKX-UHFFFAOYSA-N,AOIZTFHFMFILKX,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cn2)cc1,geom_drugs,True,batch2,-5.030105113983154,0.2536104023456573,0.9736148118972778,2.6112637519836426,2.6839914321899414,1.0250322818756104,1.0,0.9670400023460388,0.7727272510528564,0.0,2.340483903884888,0.0,0.0,3.225160598754883,0.0,0.0,0.93210107088089,0.0,0.0,2.0,17.0,5.0,3.0,0.054166667163372,0.3068230450153351,-5.030105113983154
AOJGIRBRVQFSSB-UHFFFAOYSA-N,AOJGIRBRVQFSSB,CN1CCc2nc(SCC(=O)OC(C)(C)C)c(C#N)cc2C1,geom_drugs,True,batch2,-4.803695201873779,0.2615389823913574,3.773827791213989,4.914525508880615,1.879241704940796,1.0640286207199097,1.0,1.0,0.6363636255264282,0.0,2.155064821243286,0.0,0.0219290535897016,4.857251167297363,0.0,0.0871455818414688,0.2044876813888549,0.0,0.0,6.0,22.0,2.0,1.0,0.0414666682481765,0.1166596859693527,-4.803695201873779
AOJLBVCPTWUHNV-UHFFFAOYSA-N,AOJLBVCPTWUHNV,N/C(CS(=O)(=O)c1ccccn1)=N\OC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,-5.371825695037842,0.2451654076576233,2.8618857860565186,3.817060470581055,3.230089902877808,1.0074552297592163,1.0,0.6719930768013,0.5652173757553101,1.0,1.97568953037262,0.0,0.0003725617134477,7.291869640350342,0.0,0.0489913411438465,0.3453931510448456,0.0,0.0,4.0,13.0,5.0,1.0,0.6155952215194702,0.3051980435848236,-5.371825695037842
AOKAWQZXCFGIEJ-UHFFFAOYSA-N,AOKAWQZXCFGIEJ,CCc1cccc(NC(=S)N(CCOC)C(C)c2ccco2)c1,geom_drugs,True,batch2,-4.179627418518066,0.2402987331151962,3.9144692420959473,4.2727813720703125,1.5067178010940552,1.141103982925415,1.0,0.8973469734191895,0.52173912525177,1.0,1.888005256652832,0.0,0.0,4.0804290771484375,0.444863885641098,0.0,0.7785519361495972,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1818166971206665,-4.179627418518066
AOLFEVCPUHDWDH-QJUDHZBZSA-O,AOLFEVCPUHDWDH,[NH3+]/C(=N\N=C/c1ccc(F)cc1)N/N=C\c1ccc(F)cc1,geom_drugs,True,batch2,-4.498990535736084,0.2565900981426239,4.01230525970459,3.396493911743164,0.9320029616355896,0.9389247298240662,0.9453604221343994,0.7704821825027466,0.5,1.0,2.0114529132843018,0.0,0.0326116271317005,4.284066200256348,0.5338019132614136,0.0437490008771419,0.8259539008140564,0.0,0.0,4.0,14.0,2.0,0.0,0.111666664481163,0.1646040976047516,-4.498990535736084
AOMCRLDHQBEALM-UHFFFAOYSA-N,AOMCRLDHQBEALM,N#Cc1c(N)sc2c1CCN(C(=O)OCc1ccccc1)C2,geom_drugs,True,batch2,-5.7540202140808105,0.2695353925228119,1.0772807598114014,2.593047857284546,2.8224010467529297,0.9777777791023254,1.0,1.0,0.7727272510528564,0.0,2.351020336151123,0.0,0.0247710738331079,1.672585368156433,0.3635839819908142,0.0443860627710819,1.0,0.0,0.0,9.0,26.0,3.0,2.0,0.1934999972581863,0.1243572980165481,-5.7540202140808105
AONWBQYJROPGGV-UHFFFAOYSA-O,AONWBQYJROPGGV,COc1ccc(C(C(=O)OC(C)C[NH+](C)C)c2ccccc2)cc1,geom_drugs,True,batch2,-4.094531536102295,0.2628592848777771,3.5313098430633545,4.187272071838379,1.8670406341552728,1.1695483922958374,1.0,1.0,0.5416666865348816,0.0,2.385206460952759,0.0,0.0282472260296344,2.162262201309204,0.0,0.0739483833312988,0.4650636613368988,0.0,0.0,6.0,24.0,3.0,2.0,0.0,0.1362286657094955,-4.094531536102295
AONWKZLKWQYGAS-UHFFFAOYSA-N,AONWKZLKWQYGAS,N#CCCN(Cc1cccnc1)C(=S)NC1CC2C=CC1C2,geom_drugs,True,batch2,-5.065251350402832,0.2422342598438263,4.3003644943237305,5.5057148933410645,2.378924608230591,1.0497204065322876,1.0,0.9232904314994812,0.5,1.0,1.9607599973678589,0.0,0.0,5.876871585845947,0.0790829211473465,0.0,0.3175960183143616,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.286268413066864,-5.065251350402832
AOPMQYFRYJEINB-UHFFFAOYSA-N,AOPMQYFRYJEINB,CCN1CCN(Cc2c(O)c(Cl)cc3c(C)cc(=O)oc23)CC1,geom_drugs,True,batch2,-4.567025661468506,0.2775981426239013,3.4473214149475098,3.669621467590332,1.494993805885315,1.077620029449463,1.0,1.0,0.6086956262588501,1.0,1.824711918830872,0.0,0.0807574540376663,3.179665327072144,0.5636417865753174,0.0807658061385154,0.7361376881599426,0.0,0.0,6.0,26.0,3.0,3.0,0.0,0.1585399210453033,-4.567025661468506
AOPXEMVTRDRQPY-UHFFFAOYSA-N,AOPXEMVTRDRQPY,O=c1[nH]c(NCCCO)nc2c1C1(CCCC1)Cc1ccccc1-2,geom_drugs,True,batch2,-3.3283395767211914,0.2410679757595062,3.897840976715088,4.547321319580078,1.568821907043457,1.085247278213501,1.0,0.7238799929618835,0.5,1.0,1.7795644998550415,0.0,0.0,4.032495498657227,0.0,0.0,0.597180187702179,1.0,0.3321174681186676,5.0,15.0,5.0,3.0,0.3001666665077209,0.2236498594284057,-3.3283395767211914
AOQKFTLGBUPGNR-UHFFFAOYSA-N,AOQKFTLGBUPGNR,CC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,geom_drugs,True,batch2,-5.204895496368408,0.2514241635799408,4.216471195220947,5.355818748474121,2.8139843940734863,1.0717132091522217,1.0,0.9232904314994812,0.4583333432674408,0.0,2.2924671173095703,0.0,0.0,5.6049113273620605,0.2896248698234558,0.0,0.6747220754623413,0.0,0.0,7.0,19.0,2.0,2.0,0.087277777493,0.2369068562984466,-5.204895496368408
AOSUBLAVBQWAMH-UHFFFAOYSA-N,AOSUBLAVBQWAMH,c1cncc(C(c2nnnn2C2CCCCC2)N2CCCCC2)c1,geom_drugs,True,batch2,-4.788322448730469,0.3000316619873047,3.409226655960083,2.64963173866272,2.2544291019439697,1.1335914134979248,1.0,1.0,0.5833333134651184,1.0,2.019259691238404,0.0,0.1326093673706054,3.273645162582397,0.8993958234786987,0.1327892988920211,1.0,1.0,0.9513094425201416,11.0,22.0,5.0,1.0,0.0,0.1795138567686081,-4.788322448730469
AOTLSYHIAFULIU-UHFFFAOYSA-N,AOTLSYHIAFULIU,N#Cc1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-6.265028476715088,0.2875423431396484,4.001938819885254,4.683128833770752,3.043022394180298,1.06933331489563,1.0,1.0,0.5,0.0,2.118566036224365,0.0,0.0801011472940445,4.536876678466797,0.3636503517627716,0.1252234876155853,0.7559947967529297,0.0,0.0,5.0,22.0,3.0,1.0,0.1021666675806045,0.1555980741977691,-6.265028476715088
AOVLQDUIYZEDHL-UHFFFAOYSA-N,AOVLQDUIYZEDHL,Cc1c(Cl)cccc1NC(=O)C1CCN(c2cnccn2)CC1,geom_drugs,True,batch2,-5.304249286651611,0.251915842294693,1.0209226608276367,2.2225496768951416,3.2636477947235107,1.0573476552963257,1.0,1.0,0.6086956262588501,0.0,2.289869785308838,0.0,0.0,3.100956678390503,0.0,0.0,0.7402765154838562,0.0,0.0,7.0,21.0,4.0,1.0,0.0,0.1329346299171447,-5.304249286651611
AOWZKTAGLHAXBR-DEDYPNTBSA-N,AOWZKTAGLHAXBR,Oc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.881679534912109,0.3007352650165558,1.5474863052368164,2.474331378936768,2.152040719985962,1.0904946327209473,1.0,1.0,0.6086956262588501,1.0,1.869720220565796,0.0,0.1328492015600204,2.994739294052124,0.7130758166313171,0.134255900979042,1.0,0.0,0.0,2.0,21.0,4.0,2.0,0.0,0.1479649096727371,-5.881679534912109
AOYBGADSRWIDOE-UHFFFAOYSA-N,AOYBGADSRWIDOE,COc1cc2c(cc1OC)C(c1cc([N+](=O)[O-])ccc1O)NCC2,geom_drugs,True,batch2,-4.985629081726074,0.1743368506431579,5.340188503265381,5.000394344329834,0.6063581705093384,1.0447598695755005,0.7196574211120605,0.5463443398475647,0.375,1.0,1.8635329008102417,0.0,0.004348233807832,6.551748275756836,0.0,0.1442388892173767,1.0,0.0,0.0,7.0,10.0,3.0,1.0,0.2418571412563324,0.1849234402179718,-4.985629081726074
AOYJILHCQKZGMN-UHFFFAOYSA-N,AOYJILHCQKZGMN,Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1,geom_drugs,True,batch2,-6.782077312469482,0.2255151718854904,2.678971529006958,3.864235162734986,2.626819610595703,1.0019785165786743,1.0,0.8235852122306824,0.7272727489471436,3.0,1.8598042726516724,0.0,0.0,2.475717306137085,0.088364265859127,0.0,0.7284788489341736,1.0,0.4826621413230896,8.0,17.0,7.0,2.0,0.5189999938011169,0.1995085775852203,-6.782077312469482
AOYWEYCGFMQFKX-UHFFFAOYSA-N,AOYWEYCGFMQFKX,c1ccc(CN2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc1,geom_drugs,True,batch2,-5.467503547668457,0.2495516240596771,3.663050413131714,4.587200164794922,2.970953941345215,1.1140931844711304,1.0,1.0,0.5416666865348816,1.0,1.95452094078064,0.0,0.019975172355771,5.332735538482666,0.0,0.1245587319135665,0.8107566237449646,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.099683828651905,-5.467503547668457
APAXEAKJMNJJLO-UHFFFAOYSA-N,APAXEAKJMNJJLO,CCN(CC)C(=O)C1CCCN(Cc2ccc(F)c(F)c2)C1,geom_drugs,True,batch2,-5.769960403442383,0.2914856374263763,1.5715242624282837,2.868558645248413,3.1204733848571777,1.0572903156280518,1.0,1.0,0.7272727489471436,0.0,2.251581907272339,0.0,0.0879278779029846,2.1104023456573486,0.9193060994148254,0.1183117106556892,1.0,0.0,0.0,8.0,33.0,3.0,2.0,0.0,0.1614709794521331,-5.769960403442383
APDGEIPZDPBAGB-UHFFFAOYSA-N,APDGEIPZDPBAGB,COC(=O)c1sc(N)c(C(=O)OC)c1Cn1ncc(Cl)c(Cl)c1=O,geom_drugs,True,batch2,-1.5541685819625854,0.0018384022405371,8.246146202087402,8.061437606811523,3.362652540206909,1.0595842599868774,0.0,0.0,0.0,0.0,2.6418657302856445,0.0,1.755092125677038e-05,8.566762924194336,0.0246795322746038,0.0470416769385337,1.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,1.0,-1.5541685819625854
APIPENOFULMXFA-UHFFFAOYSA-N,APIPENOFULMXFA,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F,geom_drugs,True,batch2,-5.093977928161621,0.2428394854068756,1.9532954692840576,3.4263219833374023,2.7334954738616943,1.0375627279281616,1.0,1.0,0.7083333134651184,1.0,1.909799575805664,0.0,0.0,5.0445475578308105,0.3049133718013763,0.0,0.5458434224128723,0.0,0.0,5.0,23.0,4.0,2.0,0.0,0.1696347445249557,-5.093977928161621
APLDNAXBEDLBDA-UHFFFAOYSA-N,APLDNAXBEDLBDA,CCN1CCCC(Sc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)C1,geom_drugs,True,batch2,-6.408985137939453,0.2596709430217743,2.2524216175079346,3.616549015045166,2.612600803375244,1.063254475593567,1.0,0.9751774072647096,0.5909090638160706,1.0,1.690033197402954,0.0,0.0399403199553489,3.1137137413024902,0.0,0.0800294652581214,1.0,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.1667848080396652,-6.408985137939453
APLGOPMDXTVZMI-UHFFFAOYSA-N,APLGOPMDXTVZMI,COCCCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch2,-6.342402935028076,0.2408680021762848,1.0395020246505735,2.726925611495972,2.866091251373291,1.0947669744491575,1.0,1.0,0.695652186870575,1.0,1.9283995628356927,0.0,0.0,2.6937410831451416,0.753450334072113,0.0,0.8394390344619751,0.0,0.0,8.0,24.0,4.0,2.0,0.1036190465092659,0.1687473356723785,-6.342402935028076
APMCMVDSNNTFQR-UHFFFAOYSA-N,APMCMVDSNNTFQR,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1,geom_drugs,True,batch2,-5.397401809692383,0.2534550130367279,3.86393141746521,2.639019250869751,1.6854223012924194,1.0273548364639282,1.0,1.0,0.5909090638160706,0.0,2.490760803222656,0.0,0.0,5.968614101409912,0.7717804908752441,0.0,0.5791275501251221,0.0,0.0,4.0,23.0,2.0,1.0,0.0,0.1641389280557632,-5.397401809692383
APMZAKSQAWPHHT-UHFFFAOYSA-N,APMZAKSQAWPHHT,Cc1cc(NC(=O)CCN2CCC(C(N)=O)CC2)ccc1Br,geom_drugs,True,batch2,-6.028875827789307,0.260358601808548,3.258033275604248,4.155592441558838,1.7218490839004517,1.0799427032470703,1.0,0.974381685256958,0.5909090638160706,1.0,1.985695123672485,0.0,0.0425820685923099,4.972283840179443,0.3342983424663543,0.0933803394436836,1.0,0.0,0.0,6.0,18.0,3.0,2.0,0.1543000042438507,0.1545645594596862,-6.028875827789307
APNRXQYMFAHRFU-XDJHFCHBSA-N,APNRXQYMFAHRFU,C/C(=N\N1CCN(c2ccccc2)CC1)c1ccc(O)cc1,geom_drugs,True,batch2,-6.3935160636901855,0.2537153661251068,0.7588717341423035,1.6482384204864502,3.4093117713928223,1.023512601852417,1.0,1.0,0.7272727489471436,0.0,2.414674997329712,0.0,0.0,7.74231481552124,0.5679376125335693,0.0,0.3992461860179901,0.0,0.0,4.0,28.0,3.0,1.0,0.0,0.1474224776029586,-6.3935160636901855
APRHKGIDSADXNO-UHFFFAOYSA-N,APRHKGIDSADXNO,O=C(c1cccnc1)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch2,-5.882451057434082,0.2580159604549408,1.139079213142395,1.4744666814804075,2.619243860244751,0.9804731011390686,1.0,1.0,0.7272727489471436,0.0,2.348138332366944,0.0,0.0,3.2008423805236816,0.0,0.0,0.7815181016921997,0.0,0.0,5.0,24.0,4.0,2.0,0.0,0.1884706318378448,-5.882451057434082
APSFEFOXJCUHPN-FNCQTZNRSA-N,APSFEFOXJCUHPN,NC(=O)CN(C/C=C/c1ccccc1)C/C=C/c1ccccc1,geom_drugs,True,batch2,-6.078623294830322,0.2682363986968994,3.445211410522461,4.567988395690918,2.111973762512207,1.0945663452148438,1.0,1.0,0.52173912525177,2.0,1.894732356071472,0.0,0.0830323174595832,3.996145486831665,0.5594747066497803,0.0972895696759224,1.0,0.0,0.0,5.0,22.0,1.0,2.0,0.0,0.1357978284358978,-6.078623294830322
APSMRPWKIJJWLP-UHFFFAOYSA-N,APSMRPWKIJJWLP,Cc1nc(Nc2cccc(C(F)(F)F)c2)nc2c1C(=O)CC(C)C2,geom_drugs,True,batch2,-4.941018104553223,0.2580062448978424,2.907850503921509,3.5092320442199707,1.6563410758972168,1.0145089626312256,1.0,1.0,0.7083333134651184,0.0,2.35520076751709,0.0,0.0080281216651201,2.293212890625,0.544550895690918,0.0098602967336773,0.529195249080658,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.1999192237854004,-4.941018104553223
APSOMBILXZWHQR-OWBHPGMISA-N,APSOMBILXZWHQR,N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1,geom_drugs,True,batch2,-5.365187168121338,0.2505918443202972,3.4355709552764893,4.235627174377441,2.7440335750579834,1.1118853092193604,1.0,1.0,0.5416666865348816,0.0,2.149106502532959,0.0,0.0,5.888440132141113,0.3153831958770752,0.0,0.1872190684080124,0.0,0.0,6.0,21.0,3.0,4.0,0.1541666686534881,0.1785079389810562,-5.365187168121338
APSOMBILXZWHQR-WYMLVPIESA-N,APSOMBILXZWHQR,N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)NC1CCCCC1,geom_drugs,True,batch2,-5.548046112060547,0.2406190484762191,3.8777334690094,3.80555272102356,3.3088817596435547,1.109906792640686,1.0,0.949233889579773,0.5,1.0,1.906328558921814,0.0,0.0,6.1629958152771,0.3914539515972137,0.0,0.264021098613739,0.0,0.0,3.0,20.0,3.0,4.0,0.1541666686534881,0.1632225811481475,-5.548046112060547
APWHYIPFRFZGGK-UHFFFAOYSA-N,APWHYIPFRFZGGK,Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1,geom_drugs,True,batch2,-6.165589809417725,0.3024829626083374,2.75765347480774,3.600579023361206,1.9901320934295648,1.0188387632369995,1.0,1.0,0.6363636255264282,0.0,2.210996150970459,0.0,0.10761758685112,3.2175772190093994,0.6033146381378174,0.1076259016990661,0.9924695491790771,0.0,0.0,8.0,26.0,1.0,2.0,0.0,0.1731808334589004,-6.165589809417725
APWMOWABPJKXTE-CAPFRKAQSA-N,APWMOWABPJKXTE,COc1cc2c(cc1OC)C1C/C(=N\O)C(CC(C)C)CN1CC2,geom_drugs,True,batch2,-5.849828243255615,0.2864830195903778,4.324355125427246,4.533664703369141,0.8728715181350708,1.1645878553390503,1.0,1.0,0.5833333134651184,0.0,2.256030321121216,0.0,0.08070058375597,4.52787971496582,0.536833643913269,0.1254066675901413,0.5236011743545532,0.0,0.0,10.0,22.0,3.0,4.0,0.0,0.1375079751014709,-5.849828243255615
APWRRECMLDGNQA-UHFFFAOYSA-N,APWRRECMLDGNQA,COc1c(C)cc(S(=O)(=O)NCCN2CCOCC2)c(C)c1C,geom_drugs,True,batch2,-4.770083427429199,0.2503403425216675,1.1131765842437744,0.9781606197357178,2.68002986907959,1.1356558799743652,1.0,1.0,0.739130437374115,0.0,2.268131971359253,0.0,0.0,1.5850355625152588,0.4509738683700561,0.0,1.0,0.0,0.0,6.0,26.0,4.0,1.0,0.0874444469809532,0.1802635341882705,-4.770083427429199
APXDXQYAJLYREW-UHFFFAOYSA-N,APXDXQYAJLYREW,COCCNC(=O)COc1ccc(Nc2ccccc2)cc1,geom_drugs,True,batch2,-4.746589660644531,0.2541336417198181,0.5546055436134338,2.043436288833618,3.2743093967437744,1.0178064107894895,1.0,1.0,0.6818181872367859,0.0,2.159550189971924,0.0,0.0,2.351170539855957,0.6501526236534119,0.0,0.4569258987903595,0.0,0.0,4.0,19.0,4.0,3.0,0.0,0.1814256310462951,-4.746589660644531
APXZOCUGSISNJL-UHFFFAOYSA-N,APXZOCUGSISNJL,Cc1ccc2c(C)c(C(=O)NCCN3CCCC(O)C3)oc2c1C,geom_drugs,True,batch2,-6.343469142913818,0.2785668671131134,0.4718751311302185,1.8672802448272705,3.34490704536438,1.1414194107055664,1.0,1.0,0.6666666865348816,1.0,1.8396695852279663,0.0,0.0850453451275825,1.8771319389343264,0.8556758761405945,0.1317201405763626,1.0,0.0,0.0,11.0,23.0,4.0,4.0,0.0761333331465721,0.1794274747371673,-6.343469142913818
AQAGQKVIWNPDQI-UHFFFAOYSA-N,AQAGQKVIWNPDQI,CC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1,geom_drugs,True,batch2,-4.897161483764648,0.2207739204168319,1.109710454940796,1.82833468914032,2.5232126712799072,1.09995698928833,1.0,0.6938678622245789,0.5416666865348816,3.0,1.9124256372451784,0.0,0.0,4.835963726043701,0.1941906064748764,0.0,0.6302370429039001,1.0,0.4279566407203674,7.0,12.0,4.0,3.0,0.2596666812896728,0.1651299744844436,-4.897161483764648
AQCHWTWZEMGIFD-UHFFFAOYSA-N,AQCHWTWZEMGIFD,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,geom_drugs,True,batch2,-7.862455368041992,0.2413727790117263,1.7323042154312134,2.935874938964844,2.906313180923462,1.0734623670578003,1.0,1.0,0.7916666865348816,1.0,2.071683168411255,0.0,0.0,2.153921604156494,0.0854917615652084,0.0,0.7471383810043335,0.0,0.0,9.0,29.0,3.0,1.0,0.2708333432674408,0.3406503796577453,-7.862455368041992
AQKZEEVMXFZKIY-DJKKODMXSA-N,AQKZEEVMXFZKIY,Cc1cccc(C)c1NC(=S)N/N=C/c1c(Cl)cccc1Cl,geom_drugs,True,batch2,-5.517683982849121,0.2519069314002991,3.109527826309204,3.842402219772339,2.945502996444702,1.0575770139694214,1.0,0.8689863085746765,0.5909090638160706,0.0,2.2012698650360107,0.0,0.0,4.890915393829346,0.0,0.0,0.4085114002227783,0.0,0.0,2.0,14.0,2.0,0.0,0.0,0.161709114909172,-5.517683982849121
AQMJQNVIYVALTQ-UHFFFAOYSA-N,AQMJQNVIYVALTQ,COc1ccccc1NC(=S)N1CCN(c2ccc(F)cc2)CC1,geom_drugs,True,batch2,-6.032871246337891,0.2407269477844238,2.9353535175323486,4.333284854888916,2.73483681678772,1.102766990661621,1.0,1.0,0.5833333134651184,1.0,2.081880569458008,0.0,0.0,5.095051765441895,0.2606351673603058,0.0,0.66482013463974,0.0,0.0,3.0,24.0,2.0,2.0,0.0,0.1634486317634582,-6.032871246337891
AQNHFPLJVRFLTF-UHFFFAOYSA-N,AQNHFPLJVRFLTF,Cn1nccc1C(=O)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-4.9530463218688965,0.2725288569927215,1.17076575756073,2.60308051109314,2.76636815071106,1.0290465354919434,1.0,1.0,0.7727272510528564,0.0,2.320499897003174,0.0,0.0426295697689056,4.508220672607422,0.0,0.130785122513771,0.741544783115387,0.0,0.0,2.0,22.0,5.0,1.0,0.0,0.0955860540270805,-4.9530463218688965
AQNJZXKWWFHXJM-UHFFFAOYSA-N,AQNJZXKWWFHXJM,COc1ccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,geom_drugs,True,batch2,-7.197109699249268,0.2603743076324463,1.113688588142395,2.478788614273072,2.852522611618042,0.9649032354354858,1.0,1.0,0.8636363744735718,0.0,2.2469167709350586,0.0,0.0,2.567751884460449,0.0,0.0,0.7234501242637634,0.0,0.0,12.0,26.0,4.0,2.0,0.0,0.1988751888275146,-7.197109699249268
AQQVKLDOOSEYSC-UHFFFAOYSA-N,AQQVKLDOOSEYSC,COc1ccc(C2=NCC(=S)Nc3ccc(Cl)cc32)cc1Cl,geom_drugs,True,batch2,-5.283553600311279,0.2426514625549316,3.776114940643311,2.8967764377593994,2.079673290252685,1.007741928100586,0.9507184028625488,0.8333140015602112,0.5,0.0,2.303576231002808,0.0,0.0,6.088587760925293,0.8722121119499207,0.0,0.4984979629516601,0.0,0.0,4.0,15.0,2.0,2.0,0.0,0.1374651938676834,-5.283553600311279
AQTIQNPHRVACPN-UHFFFAOYSA-N,AQTIQNPHRVACPN,CCOc1ccc(NC(=S)NC(=O)c2cccnc2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-4.679593563079834,0.2356180250644683,4.630967140197754,4.193288326263428,0.5630329251289368,1.0368459224700928,0.9709548354148864,0.7976417541503906,0.4583333432674408,1.0,2.055643081665039,0.0,0.0,4.478646278381348,0.2555903792381286,0.0,0.5787395238876343,0.0,0.0,7.0,16.0,3.0,2.0,0.2899374961853027,0.1121184900403022,-4.679593563079834
AQTPJCPHKJCIRX-UHFFFAOYSA-N,AQTPJCPHKJCIRX,OC(COC(c1ccccc1)c1ccccc1)CN1CCCCC1,geom_drugs,True,batch2,-5.236290454864502,0.2156065702438354,4.59581184387207,4.577694416046143,1.1429474353790283,1.168143391609192,0.9013687372207642,0.8454599976539612,0.4166666567325592,1.0,1.6837372779846191,0.0,0.0002466560690663,7.921907424926758,0.185782328248024,0.129994049668312,0.5435178279876709,0.0,0.0,4.0,16.0,1.0,0.0,0.0,0.2014636099338531,-5.236290454864502
AQUBWTGZNVJTJU-GIJQJNRQSA-N,AQUBWTGZNVJTJU,COC(=O)c1scc(C)c1N/N=C(\C)c1ccc(F)cc1F,geom_drugs,True,batch2,-4.334071636199951,0.2682045996189117,2.830867052078247,3.411491632461548,1.4451204538345337,0.965964138507843,1.0,0.8714034557342529,0.6363636255264282,0.0,2.1015868186950684,0.0,0.0177945327013731,2.165255308151245,0.286308228969574,0.0465121008455753,0.6415141224861145,0.0,0.0,4.0,15.0,4.0,1.0,0.0,0.4324928820133209,-4.334071636199951
AQUXPLOEEHNYET-UHFFFAOYSA-N,AQUXPLOEEHNYET,CCOc1ccc(C(=O)NC(=S)Nc2ccccn2)cc1[N+](=O)[O-],geom_drugs,True,batch2,-6.267350196838379,0.2563058137893677,4.317833423614502,3.190643787384033,0.2811658680438995,1.0367311239242554,1.0,0.8714034557342529,0.5416666865348816,2.0,1.972832441329956,0.0,0.0520445853471756,3.09968638420105,0.0,0.0521756783127784,0.6921918392181396,2.0,1.4162441492080688,9.0,17.0,4.0,2.0,0.3865833282470703,0.455836534500122,-6.267350196838379
AQVCRCLGQLNNOZ-RQZCQDPDSA-N,AQVCRCLGQLNNOZ,O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1/C=N/N1CCOCC1,geom_drugs,True,batch2,-6.427711009979248,0.2415193617343902,1.5413490533828735,2.650115489959717,3.229088544845581,1.068616509437561,1.0,0.9192217588424684,0.7083333134651184,1.0,2.0696141719818115,0.0,0.0,3.1298348903656006,0.0,0.0,0.6446707248687744,0.0,0.0,2.0,17.0,6.0,2.0,0.3264285624027252,0.3916303813457489,-6.427711009979248
AQXAIQHRLUPYLV-UHFFFAOYSA-N,AQXAIQHRLUPYLV,CCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1,geom_drugs,True,batch2,-4.458784103393555,0.2425726056098938,2.6945528984069824,1.3911179304122925,2.058828592300415,1.0426093339920044,1.0,1.0,0.6818181872367859,1.0,1.851981282234192,0.0,0.0,1.819579839706421,0.5771414637565613,0.0,1.0,0.0,0.0,10.0,22.0,3.0,3.0,0.0,0.1990662366151809,-4.458784103393555
AQXTYYASUILMSH-UHFFFAOYSA-N,AQXTYYASUILMSH,CCOC(=O)NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,geom_drugs,True,batch2,-7.002740859985352,0.2365521341562271,2.403016805648804,1.2707754373550415,2.0069262981414795,1.0902365446090698,1.0,1.0,0.7083333134651184,2.0,1.890091061592102,0.0,0.0124303121119737,5.454012393951416,0.8693399429321289,0.0442688390612602,0.7777384519577026,2.0,1.7353564500808716,10.0,23.0,5.0,2.0,0.3054166734218597,0.2692022025585174,-7.002740859985352
AQZOIOYKHMLLNV-UHFFFAOYSA-N,AQZOIOYKHMLLNV,NC(=O)C1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,geom_drugs,True,batch2,-5.997270107269287,0.2743831872940063,1.1310189962387085,2.340437889099121,2.6774144172668457,0.9876989126205444,1.0,1.0,0.5909090638160706,1.0,1.95437490940094,0.0,0.0606609992682933,3.283665418624878,0.0,0.1215344965457916,0.1211390495300293,0.0,0.0,5.0,24.0,3.0,3.0,0.1543000042438507,0.2389079481363296,-5.997270107269287
ARFVZRUNLOYXPA-UHFFFAOYSA-O,ARFVZRUNLOYXPA,Cc1c(Cl)cccc1NC(=O)CCN1CC[NH+](CCO)CC1,geom_drugs,True,batch2,-5.904632091522217,0.2496137470006942,0.7867226004600525,0.984337568283081,2.7632668018341064,1.100960612297058,1.0,1.0,0.6818181872367859,1.0,1.8101814985275269,0.0,0.0196820199489593,5.360595703125,0.243825688958168,0.1264561861753463,0.1877541542053222,0.0,0.0,10.0,24.0,4.0,3.0,0.0,0.2138136029243469,-5.904632091522217
ARHUQTPRUKXVDG-UHFFFAOYSA-N,ARHUQTPRUKXVDG,N/C(CSc1ccc(Cl)cc1)=N\S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,-5.941774845123291,0.252779871225357,1.6491401195526123,2.881376504898072,2.4726805686950684,1.0386523008346558,1.0,0.8195165395736694,0.6818181872367859,0.0,2.2815544605255127,0.0,0.0,1.5503956079483032,0.520839273929596,0.0,0.9114291071891784,0.0,0.0,5.0,15.0,4.0,1.0,0.2086666673421859,0.1467651575803756,-5.941774845123291
ARIGVURYRMAIFM-UHFFFAOYSA-N,ARIGVURYRMAIFM,Cc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)c(C)c1,geom_drugs,True,batch2,-6.434378623962402,0.2416719049215316,1.5269967317581177,3.045406103134156,2.2616288661956787,1.0640000104904177,1.0,1.0,0.8181818127632141,1.0,2.081132173538208,0.0,0.0,2.7910404205322266,0.0,0.0,0.5681718587875366,0.0,0.0,7.0,29.0,2.0,2.0,0.0,0.3257006108760834,-6.434378623962402
ARPHMXMCCZACNG-UHFFFAOYSA-N,ARPHMXMCCZACNG,Cc1ccc(NC(=S)NC2CCSc3ccccc32)cc1C,geom_drugs,True,batch2,-5.757490634918213,0.2313995212316513,4.070932388305664,5.024947166442871,2.9914660453796387,1.072544813156128,1.0,0.8973469734191895,0.5,2.0,1.976134777069092,0.0,0.0,4.812197685241699,0.0,0.0,0.2726894915103912,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1843996942043304,-5.757490634918213
ARTFBZDKQJHNGF-UHFFFAOYSA-N,ARTFBZDKQJHNGF,Cc1cc(C(=O)NNc2c(Cl)cccc2Cl)n(C(C)(C)C)n1,geom_drugs,True,batch2,-5.73674201965332,0.2521961331367492,2.559873580932617,3.8060362339019775,2.262327194213867,1.050580620765686,1.0,1.0,0.7272727489471436,0.0,2.2330973148345947,0.0,0.0,3.634349584579468,0.3896971642971039,0.0,0.4317522346973419,0.0,0.0,6.0,17.0,4.0,0.0,0.0,0.5560287833213806,-5.73674201965332
ASEAWSYVNYEBTQ-UHFFFAOYSA-N,ASEAWSYVNYEBTQ,CSc1ccccc1C(=O)C1CCCN(Cc2ccn[nH]2)C1,geom_drugs,True,batch2,-4.57046365737915,0.3028436601161957,3.915509223937988,3.955678939819336,1.2021973133087158,1.0523297786712646,1.0,1.0,0.5454545617103577,1.0,2.013021945953369,0.0,0.1349405795335769,2.807824850082397,0.6738172769546509,0.1402301341295242,1.0,1.0,0.4329799711704254,9.0,22.0,3.0,1.0,0.0,0.0941265523433685,-4.57046365737915
ASFBERBASNXFQG-DEDYPNTBSA-N,ASFBERBASNXFQG,COc1ccc(OC)c(/C=N/NC(=S)NCCc2ccccc2)c1,geom_drugs,True,batch2,-5.392106056213379,0.2303275465965271,2.3188369274139404,2.480433940887451,1.7318120002746582,1.1372616291046145,1.0,0.8454599976539612,0.625,2.0,1.9579206705093384,0.0,0.0,3.1177515983581543,0.5984340906143188,0.0,1.0,0.0,0.0,9.0,16.0,5.0,3.0,0.0,0.2264580428600311,-5.392106056213379
ASFGNNUHCFDVOM-UHFFFAOYSA-N,ASFGNNUHCFDVOM,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.695622444152832,0.3113729655742645,1.330092191696167,2.461802244186402,3.411126613616944,1.0667814016342163,1.0,1.0,0.5833333134651184,0.0,2.1789214611053467,0.0,0.1328767389059066,3.747995615005493,0.5028243660926819,0.143236443400383,1.0,0.0,0.0,2.0,22.0,3.0,2.0,0.0557500012218952,0.2147703915834427,-5.695622444152832
ASFQZUKBYFITHP-RYVZHVEOSA-N,ASFQZUKBYFITHP,CN(C)c1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,geom_drugs,True,batch2,-4.716837406158447,0.1979977190494537,4.073074817657471,4.515784740447998,1.6300418376922607,0.9454910159111024,0.8156130313873291,0.39475217461586,0.5,2.0,1.785094976425171,0.0,0.0,6.281910419464111,0.0,0.0,1.0,0.0,0.0,2.0,6.0,6.0,3.0,0.8277999758720398,0.2079164385795593,-4.716837406158447
ASGYLGLHJVMQSD-UHFFFAOYSA-N,ASGYLGLHJVMQSD,CC1CN(CC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)CC(C)O1,geom_drugs,True,batch2,-5.207057476043701,0.2403327375650406,3.933096885681152,2.6119346618652344,2.1579744815826416,1.1366021633148191,1.0,0.8811323046684265,0.5,1.0,1.835357546806336,0.0,0.0,5.182534694671631,0.7548177242279053,0.0,0.3038223683834076,1.0,0.6377716064453125,13.0,14.0,1.0,2.0,0.0,0.1590895354747772,-5.207057476043701
ASIGCNPYHBFNHJ-UHFFFAOYSA-N,ASIGCNPYHBFNHJ,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(CC)CC2)c1C,geom_drugs,True,batch2,-5.250133037567139,0.259796530008316,1.3100990056991575,2.87637710571289,2.614002227783203,1.0679283142089844,1.0,1.0,0.7727272510528564,1.0,2.037593364715576,0.0,0.0405672341585159,3.147721290588379,0.0,0.0811899229884147,0.2298725396394729,0.0,0.0,8.0,23.0,5.0,4.0,0.0783333331346511,0.0978775843977928,-5.250133037567139
ASIXXJPWMHNLIN-UHFFFAOYSA-O,ASIXXJPWMHNLIN,COc1ccc(CCNC2CC(C)[NH+](C)CC2C)cc1OC,geom_drugs,True,batch2,-6.0984883308410645,0.2532105147838592,2.4062931537628174,3.5639407634735107,2.6417274475097656,1.143025040626526,1.0,1.0,0.6818181872367859,0.0,2.135772466659546,0.0,0.0065006539225578,6.137310028076172,0.1139882579445838,0.1123925223946571,0.3624914884567261,0.0,0.0,2.0,27.0,3.0,2.0,0.0,0.1976200342178344,-6.0984883308410645
ASURSYIPBIIUED-UHFFFAOYSA-O,ASURSYIPBIIUED,CC(C)C[NH2+]CC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch2,-4.250680923461914,0.2898617386817932,4.238399982452393,5.211408615112305,2.113375902175904,1.05063796043396,1.0,0.7798356413841248,0.409090906381607,1.0,1.967049241065979,0.0,0.1059291958808898,2.5200140476226807,0.7243503928184509,0.118909902870655,1.0,0.0,0.0,7.0,18.0,3.0,1.0,0.0,0.1639045178890228,-4.250680923461914
ASVNSNPVRKVHPG-UHFFFAOYSA-N,ASVNSNPVRKVHPG,COCCN(CCOC)Cc1c(C)[nH]c2c(C)c(C)ccc2c1=O,geom_drugs,True,batch2,-4.51393985748291,0.2418584823608398,4.12694787979126,4.312829494476318,1.3724349737167358,1.1832832098007202,1.0,1.0,0.5416666865348816,1.0,2.067972183227539,0.0,0.0038985705468803,6.283388137817383,0.2925260663032532,0.0839799270033836,1.0,0.0,0.0,12.0,18.0,2.0,2.0,0.0,0.1109258905053138,-4.51393985748291
ASZIWDCSTSMRBY-UHFFFAOYSA-N,ASZIWDCSTSMRBY,CCCN1C2CCCC1CC(NC(=O)c1ccccc1F)C2,geom_drugs,True,batch2,-6.337393283843994,0.2661446630954742,1.5440069437026978,1.7696495056152344,3.023883819580078,1.0524157285690308,1.0,1.0,0.8181818127632141,0.0,2.163900136947632,0.0,0.0311732105910778,4.4449615478515625,0.2517144381999969,0.0918529331684112,0.4538687765598297,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.1364773362874984,-6.337393283843994
ATALUDPSYPCALV-LRNAUUFOSA-N,ATALUDPSYPCALV,Oc1c(Br)cccc1/C=N/Nc1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch2,-5.18412446975708,0.2782240509986877,1.859506249427796,3.225938081741333,2.7426247596740723,0.8728888630867004,1.0,1.0,0.7272727489471436,1.0,1.7124104499816897,0.0,0.0,3.2587778568267822,0.5766018629074097,0.0,0.4761771559715271,1.0,0.414055734872818,4.0,15.0,3.0,1.0,0.0,0.1989260762929916,-5.18412446975708
ATBNKPIMXGIIIV-UHFFFAOYSA-N,ATBNKPIMXGIIIV,CN1CCN(CC(C)(C)NS(=O)(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch2,-5.324814796447754,0.2750230729579925,0.45620197057724,1.3397343158721924,3.261438608169556,1.1140931844711304,1.0,1.0,0.8636363744735718,0.0,2.224900484085083,0.0,0.0543561689555645,5.141788482666016,0.7538064122200012,0.1395180076360702,0.4360660016536712,0.0,0.0,15.0,29.0,5.0,1.0,0.0,0.2806118726730346,-5.324814796447754
ATECQNVCCVLUKJ-UHFFFAOYSA-O,ATECQNVCCVLUKJ,C[NH+]1CCC(OC(=O)COc2ccc(C(C)(C)C)cc2)CC1,geom_drugs,True,batch2,-4.840235710144043,0.2674593925476074,1.2636367082595823,0.7950053811073303,2.434828996658325,1.1092185974121094,1.0,1.0,0.7272727489471436,0.0,2.3160171508789062,0.0,0.0374014005064964,3.82064151763916,0.0,0.082364484667778,1.0,0.0,0.0,8.0,25.0,3.0,2.0,0.0,0.1493757367134094,-4.840235710144043
ATEWHUKSFRTPJG-UHFFFAOYSA-N,ATEWHUKSFRTPJG,O=C(NNC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccccn1,geom_drugs,True,batch2,-7.394783973693848,0.2438871711492538,2.4493608474731445,3.114560604095459,3.235121488571167,1.0211039781570437,1.0,1.0,0.6666666865348816,1.0,1.7338178157806396,0.0,0.0,6.170847415924072,0.1879444569349289,0.0,1.0,0.0,0.0,2.0,18.0,5.0,0.0,0.3738095164299011,0.2587023675441742,-7.394783973693848
ATIKMUGSWMDTMI-UHFFFAOYSA-N,ATIKMUGSWMDTMI,Cc1cc(C)c(NC(=O)CCCSc2nnc(N)s2)c(C)c1,geom_drugs,True,batch2,-5.177786350250244,0.2412929534912109,2.4322242736816406,3.455919027328491,2.045607566833496,1.076301097869873,1.0,0.6979365348815918,0.6363636255264282,1.0,1.9969981908798216,0.0,0.0,3.4864721298217773,0.460355669260025,0.0,0.5900422930717468,1.0,0.3592180907726288,9.0,14.0,5.0,2.0,0.348333328962326,0.1946136355400085,-5.177786350250244
ATIQLYCTMQTITL-UHFFFAOYSA-N,ATIQLYCTMQTITL,NS(=O)(=O)c1ccc(CCNC(=S)NC2CCCCC2)cc1,geom_drugs,True,batch2,-6.196712493896484,0.2408060729503631,0.5719029903411865,1.6165188550949097,3.347144365310669,1.0981218814849854,1.0,1.0,0.6818181872367859,1.0,1.737026333808899,0.0,0.0,4.325497150421143,0.789849579334259,0.0,0.6224601864814758,1.0,0.9726995825767516,11.0,21.0,2.0,2.0,0.1614666730165481,0.3070676326751709,-6.196712493896484
ATIVCGWHOKFOCL-UHFFFAOYSA-N,ATIVCGWHOKFOCL,O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2)cc1,geom_drugs,True,batch2,-5.155270099639893,0.2493970543146133,2.5388195514678955,3.5138132572174072,1.7745158672332764,0.970953404903412,1.0,0.7976417541503906,0.5909090638160706,1.0,1.835070013999939,0.0,0.0,2.128013134002685,0.51315838098526,0.0,0.8637858629226685,0.0,0.0,1.0,16.0,5.0,1.0,0.4921428561210632,0.2054145336151123,-5.155270099639893
ATKYHVZXULZCIR-UHFFFAOYSA-N,ATKYHVZXULZCIR,OCCN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,geom_drugs,True,batch2,-6.138264179229736,0.2831174433231354,0.8690516948699951,0.981409192085266,2.638803482055664,1.1473835706710815,1.0,1.0,0.625,1.0,1.8577685356140137,0.0,0.0952462181448936,1.9478673934936523,0.9340644478797911,0.1409526914358139,1.0,1.0,0.6297025084495544,9.0,23.0,2.0,3.0,0.0,0.1175751388072967,-6.138264179229736
ATMAFVHDJOILER-UHFFFAOYSA-N,ATMAFVHDJOILER,Cc1c(C(=O)O/N=C(\N)c2ccccn2)cccc1[N+](=O)[O-],geom_drugs,True,batch2,-2.200194358825684,0.2822079956531524,1.6448930501937866,1.2879619598388672,2.542431354522705,0.9185089468955994,1.0,0.9151530861854552,0.7272727489471436,0.0,2.2085394859313965,0.0,0.0249348226934671,1.6650511026382446,0.6473986506462097,0.0449379384517669,1.0,0.0,0.0,4.0,15.0,5.0,2.0,0.6323958039283752,0.3795028626918793,-2.200194358825684
ATPBJMLEALQKOP-UHFFFAOYSA-N,ATPBJMLEALQKOP,Cc1ccc(NC2CC(=O)N(c3ccc(C)cc3)C2=O)cc1,geom_drugs,True,batch2,-7.047205448150635,0.2575830817222595,1.5577584505081177,2.8519127368927,2.921341896057129,0.9837419390678406,1.0,1.0,0.7727272510528564,0.0,2.2871439456939697,0.0,0.0,2.1090986728668213,0.0559990555047988,0.0,0.7891426086425781,0.0,0.0,6.0,21.0,4.0,1.0,0.0,0.2129094004631042,-7.047205448150635
ATRRHNVBCIXOJN-UHFFFAOYSA-N,ATRRHNVBCIXOJN,COc1ccccc1N(O)C1CC(=O)N(c2ccc(F)cc2)C1=O,geom_drugs,True,batch2,-7.128821849822998,0.2448999881744384,1.454830527305603,1.1984658241271973,2.860100507736206,1.0085448026657104,1.0,1.0,0.7916666865348816,1.0,1.806811571121216,0.0,0.0,1.696089506149292,0.4320439100265503,0.0,0.7726991176605225,0.0,0.0,7.0,18.0,6.0,1.0,0.1679999977350235,0.1636840403079986,-7.128821849822998
ATRZMNWPVCYNHP-UHFFFAOYSA-N,ATRZMNWPVCYNHP,O=C(CN1CCCCC1)NCCNC(=O)CN1CCCCC1,geom_drugs,True,batch2,-5.4268059730529785,0.2667498886585235,1.2711081504821775,1.3467286825180054,2.3239612579345703,1.1224945783615112,1.0,0.8017104268074036,0.5909090638160706,2.0,2.012551784515381,0.0,0.0806358307600021,1.898149013519287,0.6282541155815125,0.12318005412817,0.9427530169487,1.0,0.3673023581504822,10.0,18.0,6.0,4.0,0.0780000016093254,0.1534018516540527,-5.4268059730529785
ATSFEGMHYZSALP-YFHOEESVSA-N,ATSFEGMHYZSALP,NC(N)=NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccncc2)cc1,geom_drugs,True,batch2,-5.199475765228272,0.2425466030836105,3.8304247856140137,4.0277533531188965,1.4490870237350464,1.0431253910064695,1.0,0.6460495591163635,0.5416666865348816,1.0,1.6800915002822876,0.0,0.0,2.0846192836761475,0.0,0.0,1.0,0.0,0.0,1.0,12.0,5.0,3.0,0.838854193687439,0.2818143665790558,-5.199475765228272
ATTLEYLKIDJNPW-UHFFFAOYSA-O,ATTLEYLKIDJNPW,CCOc1c(Br)cc(C[NH2+]C2CCCCCCC2)cc1OC,geom_drugs,True,batch2,-5.565865993499756,0.2710836827754974,3.9197168350219727,4.468129634857178,1.2904016971588137,1.165362000465393,1.0,1.0,0.5454545617103577,2.0,1.8346707820892327,0.0,0.0909314677119255,4.316920280456543,0.36857670545578,0.1242112442851066,0.9607529640197754,0.0,0.0,12.0,26.0,1.0,2.0,0.0,0.1781632304191589,-5.565865993499756
AUABABGHDVXRNT-UHFFFAOYSA-N,AUABABGHDVXRNT,CCN(CC)CCCNC(=O)Cn1ncn2cccc2c1=O,geom_drugs,True,batch2,-6.09715747833252,0.2597262263298034,1.744566798210144,2.933793067932129,2.8611743450164795,1.0442724227905271,1.0,0.9232904314994812,0.6818181872367859,0.0,2.140001058578491,0.0,0.016081316396594,5.857011795043945,0.4052726626396179,0.0939333885908126,1.0,0.0,0.0,4.0,19.0,6.0,2.0,0.1662857085466385,0.4458152949810028,-6.09715747833252
AUCDUOPKHXIVNR-UHFFFAOYSA-N,AUCDUOPKHXIVNR,OC(CNCc1ccc2c(c1)OCO2)COc1ccccc1,geom_drugs,True,batch2,-6.333728313446045,0.2532507479190826,3.2192811965942383,3.291599035263061,1.3731508255004885,0.990709662437439,1.0,0.9711086750030518,0.5909090638160706,1.0,1.844313621520996,0.0,0.0144990682601928,5.626550674438477,0.0,0.1263768970966339,0.3385324478149414,0.0,0.0,7.0,19.0,3.0,4.0,0.0,0.229603499174118,-6.333728313446045
AUFCNIZMJPYWDN-UHFFFAOYSA-N,AUFCNIZMJPYWDN,CN(CCO)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch2,-6.769143104553223,0.2430486977100372,0.9734759330749512,1.0440893173217771,2.597285985946656,1.0873404741287231,1.0,1.0,0.7083333134651184,1.0,1.7816059589385986,0.0,0.0045065791346132,5.029426574707031,0.3129257261753082,0.0104045029729604,0.6747972369194031,0.0,0.0,7.0,25.0,3.0,3.0,0.0,0.2285047769546508,-6.769143104553223
AUFKHNWJZLGLEL-UHFFFAOYSA-N,AUFKHNWJZLGLEL,CN(CC1COc2ccccc2O1)C(=S)Nc1ccccc1,geom_drugs,True,batch2,-5.8307929039001465,0.2444496005773544,2.64432430267334,3.023089647293091,1.4300488233566284,1.013820767402649,1.0,1.0,0.6818181872367859,1.0,2.0710999965667725,0.0,0.0,4.578417778015137,0.3287718594074249,0.0,0.7009606957435608,0.0,0.0,5.0,23.0,4.0,4.0,0.0,0.1575376391410827,-5.8307929039001465
AUGSQSUZSQAKGI-UHFFFAOYSA-N,AUGSQSUZSQAKGI,CCn1c(C)c(C)c2cc(C(=O)NCCN3CCOCC3)ccc21,geom_drugs,True,batch2,-5.108189105987549,0.2684576213359833,1.083101511001587,1.6496100425720217,3.009465456008911,1.1579355001449585,1.0,1.0,0.625,0.0,2.199864864349365,0.0,0.0405768454074859,4.587244033813477,0.084865391254425,0.13129623234272,1.0,0.0,0.0,3.0,22.0,3.0,1.0,0.0,0.0805603936314582,-5.108189105987549
AUIFGNSEBLDJPR-UHFFFAOYSA-N,AUIFGNSEBLDJPR,COc1cccc(C(C)NC(=S)NCc2ccc(F)cc2)c1,geom_drugs,True,batch2,-5.7070722579956055,0.2427954673767089,4.531616687774658,5.113774299621582,2.313839673995972,1.038365602493286,1.0,0.949233889579773,0.5,1.0,2.070921897888184,0.0,0.0,5.815610885620117,0.200176864862442,0.0,0.6925191879272461,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.1819310337305069,-5.7070722579956055
AUIUIASGISLNMX-UHFFFAOYSA-N,AUIUIASGISLNMX,CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1,geom_drugs,True,batch2,-5.699679374694824,0.3078096807003021,0.3565289974212646,1.8412508964538568,3.288046836853028,1.120401382446289,1.0,1.0,0.6666666865348816,0.0,2.2504727840423584,0.0,0.1273841112852096,3.4684176445007324,0.5841118693351746,0.1296993345022201,1.0,0.0,0.0,3.0,24.0,4.0,1.0,0.0332222208380699,0.1425182670354843,-5.699679374694824
AUIVUOZPRHBJBL-UHFFFAOYSA-N,AUIVUOZPRHBJBL,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1,geom_drugs,True,batch2,-4.842559337615967,0.2449358105659485,1.661584973335266,2.705888509750366,2.8157780170440674,1.008143424987793,1.0,0.8413913249969482,0.6818181872367859,1.0,1.833317399024964,0.0,0.0,7.385890007019043,0.1563638895750045,0.0,0.3377683758735657,0.0,0.0,2.0,13.0,3.0,3.0,0.1023000031709671,0.1415334194898605,-4.842559337615967
AUIXSRCNKFUMFR-UHFFFAOYSA-N,AUIXSRCNKFUMFR,CCOC(=O)c1ccc(NC(=S)NN2CCN(C)CC2)cc1,geom_drugs,True,batch2,-5.134127616882324,0.2690196335315704,2.2086336612701416,3.367904663085937,1.9934334754943848,1.062136173248291,1.0,1.0,0.7272727489471436,2.0,1.83204197883606,0.0,0.0828496813774108,3.1270925998687744,0.5654447674751282,0.082959845662117,1.0,0.0,0.0,4.0,20.0,5.0,3.0,0.0,0.1389226168394088,-5.134127616882324
AUKVZJDZUISANR-UHFFFAOYSA-O,AUKVZJDZUISANR,CC1C[NH+](CCOc2cccc(Oc3ccccc3)c2)CC(C)O1,geom_drugs,True,batch2,-3.795269012451172,0.2895320355892181,1.426074743270874,2.6542768478393555,2.5934159755706787,1.1488171815872192,1.0,1.0,0.625,0.0,2.215325355529785,0.0,0.0872982293367385,4.400357246398926,0.3838438391685486,0.1251539438962936,1.0,0.0,0.0,5.0,21.0,3.0,4.0,0.0,0.1368681788444519,-3.795269012451172
AUQXYIJTBHWRPR-UHFFFAOYSA-N,AUQXYIJTBHWRPR,CCN(CC)C(=O)C1CCCN(Cc2nc(-c3cccs3)no2)C1,geom_drugs,True,batch2,-4.917933464050293,0.2466127276420593,3.785333871841431,4.584682464599609,1.6792773008346558,1.157734751701355,0.9384523034095764,0.6460495591163635,0.4583333432674408,0.0,2.1929097175598145,0.0,0.0262236315757036,5.168510913848877,0.2915375828742981,0.1381813734769821,0.9439217448234558,0.0,0.0,0.0,10.0,3.0,1.0,0.0205833334475755,0.1953218132257461,-4.917933464050293
AUSJWSQEKKHMAL-UHFFFAOYSA-N,AUSJWSQEKKHMAL,CC1(C)Cc2nc3sc(C(=O)NCCO)c(N)c3cc2CO1,geom_drugs,True,batch2,-5.4390788078308105,0.2456637769937515,3.195878505706787,2.56495213508606,1.818516969680786,1.0004874467849731,1.0,1.0,0.6818181872367859,1.0,2.093130350112915,0.0,0.0,5.986983299255371,0.5997212529182434,0.0,0.1358544379472732,0.0,0.0,2.0,23.0,2.0,2.0,0.2081666737794876,0.1385753154754638,-5.4390788078308105
AUSXQTVJSKTVIH-UHFFFAOYSA-N,AUSXQTVJSKTVIH,CC(C)CCN1CCN(Cc2nc3ccccc3s2)CC1CCO,geom_drugs,True,batch2,-6.418295383453369,0.2555462718009949,2.449105024337769,3.488288164138794,3.043159246444702,1.214738368988037,1.0,1.0,0.5833333134651184,1.0,1.7776954174041748,0.0,0.034447107464075,5.47528076171875,0.3377076685428619,0.1256688982248306,0.8922643661499023,0.0,0.0,0.0,22.0,2.0,0.0,0.0,0.1663185656070709,-6.418295383453369
AUSZIBBUZHVDLH-UHFFFAOYSA-O,AUSZIBBUZHVDLH,OC(CN1C2=NCC[NH+]2c2ccccc21)c1ccc2c(c1)OCO2,geom_drugs,True,batch2,-6.874392032623291,0.2489225715398788,3.0769917964935303,4.056856632232666,2.0654408931732178,1.022594928741455,1.0,0.8973469734191895,0.5416666865348816,1.0,2.0718045234680176,0.0,0.0114279147237539,5.638532161712647,0.3470210433006286,0.0505351461470127,0.8335129618644714,0.0,0.0,5.0,18.0,4.0,3.0,0.0,0.1557543724775314,-6.874392032623291
AUUJHYBGUQEKAX-UHFFFAOYSA-N,AUUJHYBGUQEKAX,Cc1cc(N2CCOCC2)nc2ccc(NC(=S)NC(C)C)cc12,geom_drugs,True,batch2,-4.562110900878906,0.250260591506958,0.5925514101982117,2.1835360527038574,3.0787041187286377,1.1467527151107788,1.0,1.0,0.6666666865348816,0.0,2.15529727935791,0.0,0.0,3.874518632888794,0.6315240859985352,0.0,0.4145378768444061,0.0,0.0,10.0,19.0,4.0,3.0,0.0,0.1836679428815841,-4.562110900878906
AUVHGHHJONYERF-UHFFFAOYSA-N,AUVHGHHJONYERF,O=c1cc(CSc2nnc(NC3CCCCC3)s2)nc2sccn12,geom_drugs,True,batch2,-6.182608127593994,0.2305841743946075,3.3840458393096924,3.0867674350738525,1.2667430639266968,1.1124588251113892,1.0,0.7198113203048706,0.5833333134651184,2.0,2.0498287677764893,0.0,0.0,2.9769179821014404,0.0,0.0,0.6232678890228271,0.0,0.0,4.0,13.0,3.0,1.0,0.1014999970793724,0.4396835267543793,-6.182608127593994
AUWMAOQAGKAHLI-UHFFFAOYSA-N,AUWMAOQAGKAHLI,CCCCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,geom_drugs,True,batch2,-4.598992347717285,0.2403217554092407,4.47151517868042,3.736642360687256,0.2176577299833297,1.1380071640014648,1.0,0.7498234510421753,0.5,1.0,2.05327582359314,0.0,0.0,4.149808406829834,0.3877695798873901,0.0,1.0,0.0,0.0,12.0,16.0,4.0,1.0,0.0806666687130928,0.1897225379943847,-4.598992347717285
AUXCHYJDVJZEPG-UHFFFAOYSA-N,AUXCHYJDVJZEPG,c1cc2c(cc1C1CCCCC1)c1c3n2CCNC3CCC1,geom_drugs,True,batch2,-6.270308494567871,0.256103366613388,2.7445297241210938,1.926082968711853,1.944660305976868,1.0500072240829468,1.0,1.0,0.6818181872367859,0.0,2.242751121520996,0.0,0.0086264265701174,6.608270645141602,0.7781333923339844,0.1574184745550155,0.9811524748802184,0.0,0.0,1.0,26.0,1.0,2.0,0.0,0.1231957972049713,-6.270308494567871
AVADFJITWUUBEP-UHFFFAOYSA-N,AVADFJITWUUBEP,O=C(CN1CCOCC1)NCCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,-6.448323726654053,0.2407979220151901,3.656634569168091,4.27808141708374,2.2105941772460938,1.0985805988311768,1.0,1.0,0.5454545617103577,1.0,2.023930072784424,0.0,0.0,6.362849235534668,0.2027378678321838,0.0,0.709326446056366,0.0,0.0,13.0,31.0,0.0,0.0,0.0,0.1880996227264404,-6.448323726654053
AVBAFXWFTJKTHL-UHFFFAOYSA-N,AVBAFXWFTJKTHL,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1,geom_drugs,True,batch2,-4.684001922607422,0.2539227902889251,0.8923255205154419,2.431709051132202,2.8559579849243164,1.0206165313720703,1.0,0.7198113203048706,0.5909090638160706,0.0,2.2582173347473145,0.0,0.0,4.114634990692139,0.2818175852298736,0.0,0.3720012903213501,0.0,0.0,8.0,13.0,4.0,1.0,0.0,0.1505778133869171,-4.684001922607422
AVCFCIONZNYWDA-UHFFFAOYSA-N,AVCFCIONZNYWDA,O=C(Nc1ccc(F)cc1)C(NC1CCCCC1)c1ccccc1,geom_drugs,True,batch2,-5.26137638092041,0.2650817632675171,5.005865097045898,4.046266555786133,0.0232148543000221,1.1122866868972778,0.9410364627838136,0.8276538848876953,0.3333333432674408,2.0,1.9556748867034912,0.0,0.109413705766201,2.715838670730591,0.7255522012710571,0.1160172894597053,1.0,1.0,0.8701210618019104,10.0,19.0,1.0,2.0,0.0,0.171243667602539,-5.26137638092041
AVDBYILHJWJVHU-UHFFFAOYSA-N,AVDBYILHJWJVHU,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nncc1=O,geom_drugs,True,batch2,-5.784256935119629,0.2633684873580932,2.320544481277466,1.5006879568099976,2.635850191116333,0.9108243584632874,1.0,0.5722878575325012,0.6363636255264282,1.0,2.046499013900757,0.0,0.0,3.743287086486816,0.3749721050262451,0.0,1.0,0.0,0.0,4.0,11.0,7.0,3.0,0.7954074144363403,0.178720623254776,-5.784256935119629
AVFGUWZHRCOPMQ-UHFFFAOYSA-N,AVFGUWZHRCOPMQ,COc1cc(C(=O)Nc2ccc(N(C)C)cc2)cc(OC)c1OC,geom_drugs,True,batch2,-5.511740207672119,0.2406566590070724,3.89186429977417,3.5989344120025635,0.6067119836807251,1.1072975397109983,1.0,0.9970521926879884,0.5416666865348816,1.0,2.0145952701568604,0.0,0.0,4.348606586456299,0.3511625230312347,0.0,0.2174055725336074,0.0,0.0,12.0,20.0,3.0,3.0,0.0002500000118743,0.1641955375671386,-5.511740207672119
AVKBIHOERYAKPW-UHFFFAOYSA-N,AVKBIHOERYAKPW,COc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1,geom_drugs,True,batch2,-6.399260997772217,0.2553790509700775,0.2221118360757827,1.9560317993164065,3.295321226119995,1.066953420639038,1.0,1.0,0.8181818127632141,0.0,2.2377631664276123,0.0,0.0084582902491092,6.041450023651123,0.0589083097875118,0.1273264288902282,0.2085019052028656,0.0,0.0,7.0,26.0,4.0,1.0,0.0,0.157705083489418,-6.399260997772217
AVKUERGKIZMTKX-NJBDSQKTSA-M,AVKUERGKIZMTKX,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-],geom_drugs,True,batch2,-6.2985005378723145,0.2410673201084137,1.339246392250061,2.595022201538086,3.242713689804077,1.0852760076522827,1.0,1.0,0.7916666865348816,1.0,1.9217702150344849,0.0,0.0,2.590049982070923,0.0,0.0,0.4540391862392425,0.0,0.0,9.0,21.0,7.0,5.0,0.9259999990463256,0.1690225303173065,-6.2985005378723145
AVKUERGKIZMTKX-NJBDSQKTSA-N,AVKUERGKIZMTKX,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,geom_drugs,True,batch2,-6.2985005378723145,0.2409168183803558,1.339246392250061,2.595022201538086,3.242713689804077,1.092272400856018,1.0,1.0,0.7916666865348816,1.0,1.9217702150344849,0.0,0.0,2.590049982070923,0.0,0.0,0.4540391862392425,0.0,0.0,9.0,21.0,7.0,5.0,0.8788333535194397,0.1690225303173065,-6.2985005378723145
AVKUERGKIZMTKX-UHFFFAOYSA-M,AVKUERGKIZMTKX,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)[O-],geom_drugs,True,batch2,-6.476677894592285,0.2310509234666824,1.931061625480652,1.831898093223572,2.797086000442505,1.0859928131103516,1.0,0.9970521926879884,0.7083333134651184,2.0,2.00826358795166,0.0,0.0,2.8023674488067627,0.0,0.0,0.7087159156799316,1.0,0.9941556453704834,10.0,20.0,6.0,4.0,0.7937142848968506,0.3402557969093323,-6.476677894592285
AVLKQJXYLBZMPQ-PJQLUOCWSA-N,AVLKQJXYLBZMPQ,COc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1O,geom_drugs,True,batch2,-5.0239458084106445,0.2241480946540832,4.77701473236084,4.086765289306641,-0.3871584832668304,0.9902222156524658,0.9094591736793518,0.7716982960700989,0.4166666567325592,1.0,2.00598406791687,0.0,0.0,1.150631308555603,0.8771663308143616,0.0,1.0,0.0,0.0,8.0,15.0,2.0,6.0,0.3077575862407684,0.2700738310813904,-5.0239458084106445
AVNVKUZOZVKUSC-UHFFFAOYSA-N,AVNVKUZOZVKUSC,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(OC)c1,geom_drugs,True,batch2,-4.523272037506104,0.2314977198839187,0.6532539129257202,2.3185439109802246,2.808502197265625,1.0693047046661377,1.0,0.8195165395736694,0.625,2.0,1.8313654661178589,0.0,0.0,5.023326396942139,0.1689357906579971,0.0,0.5327312350273132,1.0,0.5804885625839233,9.0,15.0,5.0,5.0,0.3880952298641205,0.2892144322395324,-4.523272037506104
AVOANIFJYDXWKE-UHFFFAOYSA-N,AVOANIFJYDXWKE,COc1ccc(OC)c(NC(=S)NC(=O)c2ccc(Br)o2)c1,geom_drugs,True,batch2,-4.500912189483643,0.2321669459342956,4.603196144104004,3.553999662399292,-0.1846854090690612,0.9980501532554626,0.94501131772995,0.7457547783851624,0.5,1.0,1.9337718486785889,0.0,0.0,5.451340675354004,0.6348230242729187,0.0,0.7464468479156494,0.0,0.0,7.0,14.0,3.0,3.0,0.106083333492279,0.1953756660223007,-4.500912189483643
AVOHPWHGCOAMEF-UHFFFAOYSA-N,AVOHPWHGCOAMEF,CCCC(O)(c1ccc(OC)cc1)C(CN(C)C)c1ccccc1,geom_drugs,True,batch2,-5.099295139312744,0.2327212989330291,4.372416973114014,5.074412822723389,1.8241750001907349,1.2061362266540527,1.0,0.8714034557342529,0.4583333432674408,2.0,1.7985559701919556,0.0,0.0059208464808762,6.715249538421631,0.0103838006034493,0.1300247311592102,1.0,1.0,0.4332689046859741,8.0,17.0,2.0,3.0,0.0,0.3333604335784912,-5.099295139312744
AVOKZYQEAMWHBY-UHFFFAOYSA-N,AVOKZYQEAMWHBY,O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc(O)cc1,geom_drugs,True,batch2,-5.096429347991943,0.2411243319511413,3.97448205947876,4.326683044433594,1.6510072946548462,0.9605734944343568,1.0,0.6938678622245789,0.5454545617103577,2.0,1.983880639076233,0.0,0.0,2.108280658721924,0.9136636257171632,0.0,1.0,1.0,0.9352889657020568,5.0,12.0,4.0,4.0,0.3384444415569305,0.1452251523733139,-5.096429347991943
AVOWKMJIPWMROS-UHFFFAOYSA-N,AVOWKMJIPWMROS,O=C(CCc1ccccn1)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch2,-5.000203609466553,0.2507749199867248,4.291724681854248,2.452186584472656,-0.5019235610961914,1.0998996496200562,1.0,1.0,0.5,0.0,2.11686110496521,0.0,0.0,5.471597671508789,0.5973937511444092,0.0,0.9164220690727234,0.0,0.0,12.0,21.0,1.0,2.0,0.0,0.1496779769659042,-5.000203609466553
AVQMBSVAIMKNJK-UHFFFAOYSA-N,AVQMBSVAIMKNJK,COc1cc(Br)c(CNCCc2ccc3c(c2)OCO3)cc1OC,geom_drugs,True,batch2,-5.525132656097412,0.2814920246601105,0.6375688910484314,2.244742155075073,3.254701375961304,1.1214910745620728,1.0,1.0,0.6666666865348816,0.0,2.1951112747192383,0.0,0.06892741471529,3.3413400650024414,0.0,0.1385450214147567,0.974873661994934,0.0,0.0,4.0,23.0,2.0,3.0,0.0,0.265176773071289,-5.525132656097412
AVRMPIHQDJCJJH-UHFFFAOYSA-N,AVRMPIHQDJCJJH,Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2cccnc2)c1,geom_drugs,True,batch2,-5.296123504638672,0.2676179111003876,1.8649333715438845,2.9398789405822754,2.802720308303833,0.9841720461845398,1.0,1.0,0.7272727489471436,0.0,2.112208127975464,0.0,0.0224228370934724,3.069565773010254,0.0,0.0450368225574493,0.6491664052009583,0.0,0.0,8.0,20.0,5.0,2.0,0.3722222149372101,0.4990588724613189,-5.296123504638672
AVTORZDIURWEKS-UHFFFAOYSA-N,AVTORZDIURWEKS,CC(NCc1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1,geom_drugs,True,batch2,-5.658785820007324,0.2155689001083374,3.0711379051208496,4.079354763031006,1.925186276435852,1.014365553855896,0.92465478181839,0.7198113203048706,0.5,2.0,1.949950814247132,0.0,0.0,4.495044231414795,0.0,0.0,0.2810889482498169,0.0,0.0,4.0,13.0,3.0,0.0,0.0615000016987323,0.181365355849266,-5.658785820007324
AVUYQFVOFWNSSH-UYRXBGFRSA-N,AVUYQFVOFWNSSH,COc1ccc(CNC(=S)N/N=C(/C)c2ccccc2)cc1,geom_drugs,True,batch2,-5.4672465324401855,0.2243793308734893,4.344067573547363,4.069664478302002,1.4344680309295654,1.0411756038665771,0.9669330716133118,0.8235852122306824,0.4545454680919647,2.0,2.042477369308472,0.0,0.0,5.119942665100098,0.5415253043174744,0.0,1.0,0.0,0.0,6.0,17.0,2.0,2.0,0.0,0.1860896050930023,-5.4672465324401855
AVXDBNXFCQQHLE-UHFFFAOYSA-N,AVXDBNXFCQQHLE,COc1cc(SC)ccc1C(=O)NCCNC(=O)c1nonc1N,geom_drugs,True,batch2,-6.118895530700684,0.2314605116844177,1.592571496963501,0.7212262749671936,2.3236775398254395,1.0705089569091797,1.0,1.0,0.625,2.0,2.024221181869507,0.0,0.0,4.307774066925049,0.7714545726776123,0.0,0.2526156604290008,1.0,0.9942331910133362,10.0,20.0,4.0,4.0,0.5360741019248962,0.1416496783494949,-6.118895530700684
AVXSHUHCOUQLEG-UHFFFAOYSA-N,AVXSHUHCOUQLEG,c1ccc(SCCOCCN2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,-5.238810062408447,0.2818405330181122,3.124770164489746,3.186382293701172,1.5062531232833862,1.0837275981903076,1.0,1.0,0.6363636255264282,1.0,2.0986592769622803,0.0,0.0905267596244812,4.39708948135376,0.5048430562019348,0.1295285373926162,1.0,0.0,0.0,11.0,25.0,2.0,2.0,0.0,0.1606755405664444,-5.238810062408447
AVYMSLGQELXGMM-UHFFFAOYSA-N,AVYMSLGQELXGMM,CCOC(=O)CNC(=S)N(Cc1ccco1)Cc1ccccc1Cl,geom_drugs,True,batch2,-4.335001468658447,0.2599660754203796,3.52317214012146,4.3617706298828125,1.8881621360778809,1.142308235168457,1.0,0.8495286703109741,0.5416666865348816,0.0,2.359102249145508,0.0,0.021501975134015,2.909872770309448,0.0,0.043918490409851,0.8302697539329529,0.0,0.0,5.0,18.0,4.0,3.0,0.0,0.1369731724262237,-4.335001468658447
AVZHPRSGDWHVBF-UHFFFAOYSA-N,AVZHPRSGDWHVBF,O=C1CC(c2ccccc2)CC2=C1C=Nc1ccccc1N2,geom_drugs,True,batch2,-7.677443027496338,0.2420984059572219,4.255659580230713,5.287248611450195,2.398228168487549,0.9553548097610474,1.0,1.0,0.5,2.0,1.6596791744232178,0.0,2.4552022296120413e-05,8.882360458374023,0.0,0.1573529690504074,0.4128558039665222,0.0,0.0,2.0,20.0,0.0,1.0,0.0,0.2184595912694931,-7.677443027496338
AWANKLNKBFFQQV-VCHYOVAHSA-N,AWANKLNKBFFQQV,N/C(=N\N=C\c1ccco1)SC1CC(=O)N(c2ccccc2)C1=O,geom_drugs,True,batch2,-6.851412773132324,0.2530351877212524,2.165090560913086,3.288181066513061,2.5589346885681152,1.034121870994568,1.0,0.9410965442657472,0.6666666865348816,0.0,2.2155301570892334,0.0,0.0,2.456083059310913,0.0,0.0,0.3236006498336792,0.0,0.0,2.0,16.0,4.0,1.0,0.3929523825645447,0.3132546842098236,-6.851412773132324
AWBPXODYFTUSHX-UHFFFAOYSA-N,AWBPXODYFTUSHX,CCOc1ccc(N/C(N)=N/c2nc(C)c(C)c(=O)[nH]2)cc1,geom_drugs,True,batch2,-6.108721733093262,0.2371278554201126,2.966031312942505,3.337918758392334,1.4214473962783811,0.987354815006256,1.0,0.8195165395736694,0.5454545617103577,2.0,1.9654394388198853,0.0,0.0,5.621580600738525,0.607946515083313,0.0,0.5277149081230164,0.0,0.0,5.0,15.0,3.0,2.0,0.3242142796516418,0.1721576601266861,-6.108721733093262
AWDZKABVKRLWAT-UHFFFAOYSA-N,AWDZKABVKRLWAT,CCN(CC)CCN=Cc1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,geom_drugs,True,batch2,-6.34792423248291,0.2645773589611053,0.6534483432769775,1.84994113445282,3.2127881050109863,1.1008172035217283,1.0,0.8973469734191895,0.625,1.0,2.0785765647888184,0.0,0.0529291406273841,1.8640787601470947,0.369790107011795,0.0826922133564949,0.5573440790176392,0.0,0.0,9.0,17.0,6.0,3.0,0.5478749871253967,0.1616572588682174,-6.34792423248291
AWEXCMREMRVOFW-UHFFFAOYSA-O,AWEXCMREMRVOFW,CCCc1ccc(OCC(O)C[NH+]2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,-5.730048656463623,0.2332574874162674,3.4761548042297363,4.640585899353027,3.372528076171875,1.1717849969863892,1.0,1.0,0.5416666865348816,2.0,1.9156348705291748,0.0,0.006928018759936,6.102665424346924,0.0,0.1138734370470047,0.8432331681251526,0.0,0.0,5.0,26.0,1.0,2.0,0.0,0.1393683701753616,-5.730048656463623
AWFFSMIFQFAWIB-UHFFFAOYSA-N,AWFFSMIFQFAWIB,CN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,geom_drugs,True,batch2,-5.042523384094238,0.2421666234731674,3.5667521953582764,4.478892803192139,2.1122074127197266,1.0632832050323486,1.0,0.927359104156494,0.5909090638160706,1.0,1.9721763134002688,0.0,0.0010440794285386,7.297565460205078,0.0,0.1389054656028747,0.3673316538333893,0.0,0.0,4.0,21.0,4.0,1.0,0.0,0.2846339046955108,-5.042523384094238
AWHMNWPJVCKANO-UHFFFAOYSA-O,AWHMNWPJVCKANO,CC(O)(c1ccc(Br)cc1)C(C[NH2+]CCCCO)c1ccccc1,geom_drugs,True,batch2,-5.034519672393799,0.2304152548313141,4.421586513519287,5.390344142913818,2.431161642074585,1.220043063163757,1.0,1.0,0.4583333432674408,2.0,1.9048476219177248,0.0,0.0008362101507373,7.412535667419434,0.0,0.141264721751213,0.3284439742565155,0.0,0.0,5.0,19.0,1.0,2.0,0.0,0.1626695990562439,-5.034519672393799
AWLAVUPHQVCYJT-UHFFFAOYSA-N,AWLAVUPHQVCYJT,CCn1c(=O)c2cc(C(=O)NCCN(C)C)sc2c2ccccc21,geom_drugs,True,batch2,-5.284683704376221,0.3038780093193054,3.1456568241119385,3.859796285629273,1.8062652349472048,1.1161003112792969,1.0,0.949233889579773,0.5416666865348816,0.0,2.151193618774414,0.0,0.1185344159603118,2.193013429641724,0.4396006166934967,0.1527356803417205,0.9672131538391112,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.153447151184082,-5.284683704376221
AWNUQFSUQMLYIE-UHFFFAOYSA-N,AWNUQFSUQMLYIE,COc1ccc(S(=O)(=O)N2CCN(C)CC2)c2ccccc12,geom_drugs,True,batch2,-4.570400238037109,0.2995599210262298,2.8451948165893555,3.9620440006256095,2.149347305297852,1.0213333368301392,1.0,1.0,0.6363636255264282,0.0,2.327751874923706,0.0,0.1015320122241973,2.1381137371063232,0.7281521558761597,0.1345956027507782,0.549882709980011,0.0,0.0,9.0,22.0,4.0,1.0,0.0,0.2533041834831238,-4.570400238037109
AWPDVLXZHUFYBN-UHFFFAOYSA-O,AWPDVLXZHUFYBN,COc1ccc(C[NH2+]C(C)C2COc3ccccc3O2)c(OC)c1,geom_drugs,True,batch2,-5.300447463989258,0.2395682632923126,3.692809581756592,4.869033336639404,1.917667269706726,1.1133476495742798,1.0,1.0,0.5833333134651184,2.0,1.7671921253204346,0.0,0.0199906639754772,5.417991161346436,0.0,0.1367677003145218,0.1228950843214988,0.0,0.0,6.0,22.0,3.0,3.0,0.0,0.1703541278839111,-5.300447463989258
AWRCFPCUTJOIKR-UHFFFAOYSA-N,AWRCFPCUTJOIKR,O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-5.221330642700195,0.260510116815567,0.7903521656990051,1.3237013816833496,3.2492477893829346,0.9641003608703612,1.0,1.0,0.7272727489471436,0.0,2.1923325061798096,0.0,0.0,3.914286136627197,0.4032545089721679,0.0,0.4966785013675689,0.0,0.0,4.0,16.0,4.0,0.0,0.2696666717529297,0.1643421202898025,-5.221330642700195
AWTIHXFFIIEHNK-UHFFFAOYSA-O,AWTIHXFFIIEHNK,Clc1ccc(CN2C3=NCCC[NH+]3c3ccccc32)c(Cl)c1,geom_drugs,True,batch2,-5.5770368576049805,0.2216648161411285,4.761068344116211,5.045025825500488,0.9706838130950928,1.010265231132507,0.8826636672019958,0.8211680054664612,0.4545454680919647,1.0,2.021192073822021,0.0,0.0138887427747249,5.442856311798096,0.505710244178772,0.0488463602960109,0.7577615976333618,0.0,0.0,3.0,14.0,1.0,0.0,0.0,0.3006866872310638,-5.5770368576049805
AWUPSQPXUIPKIA-UHFFFAOYSA-N,AWUPSQPXUIPKIA,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc(N)c1,geom_drugs,True,batch2,-6.292703628540039,0.2403473705053329,1.927923560142517,2.648719310760498,3.36014461517334,1.1347956657409668,1.0,0.9929835200309752,0.625,1.0,2.0108861923217773,0.0,0.0,5.601308345794678,0.1944054961204528,0.0,0.6105112433433533,0.0,0.0,2.0,18.0,3.0,2.0,0.2152500003576278,0.1540762186050415,-6.292703628540039
AWVKCDSFHOLILN-UHFFFAOYSA-N,AWVKCDSFHOLILN,O=C(NNC(=O)C1CCN(c2ncccn2)CC1)c1ccccc1,geom_drugs,True,batch2,-6.396614074707031,0.2519371807575226,2.599272012710572,3.6999337673187256,2.9619619846343994,1.0568028688430786,1.0,1.0,0.625,0.0,2.135439872741699,0.0,0.0,6.968103408813477,0.1520436853170395,0.0,0.52298504114151,0.0,0.0,4.0,21.0,5.0,1.0,0.3240476250648498,0.2300629317760467,-6.396614074707031
AWZGVVBGVKKUCT-UHFFFAOYSA-N,AWZGVVBGVKKUCT,CN(C)CCN=Cc1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,geom_drugs,True,batch2,-6.4891276359558105,0.2768041491508484,1.1772810220718384,1.1070250272750854,3.028890609741211,0.9776630997657776,1.0,0.9970521926879884,0.8181818127632141,0.0,2.1448068618774414,0.0,0.0408879332244396,3.0756044387817383,0.0,0.0820928364992141,0.2013079226016998,0.0,0.0,6.0,20.0,8.0,3.0,0.7304999828338623,0.1309802383184433,-6.4891276359558105
AXINRORZJNPDMX-UHFFFAOYSA-N,AXINRORZJNPDMX,CC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1ccccn1,geom_drugs,True,batch2,-6.130468845367432,0.2521752119064331,3.505274534225464,2.813607931137085,1.826691746711731,0.9548960328102112,1.0,0.9970521926879884,0.5909090638160706,1.0,1.661410927772522,0.0,0.0,2.933316946029663,0.6435665488243103,0.0,0.4511674344539642,1.0,0.3608781099319458,8.0,20.0,3.0,2.0,0.1058333367109298,0.310281753540039,-6.130468845367432
AXIYCFYPYAVROC-UHFFFAOYSA-N,AXIYCFYPYAVROC,COc1ccc(/C(N)=N/OC(=O)CSc2ccccc2)cc1,geom_drugs,True,batch2,-5.057788848876953,0.2552370727062225,4.008086681365967,5.195916175842285,2.880126953125,1.0058494806289673,1.0,0.7716982960700989,0.5,0.0,2.1345791816711426,0.0,0.0002047458983724,7.54044771194458,0.0,0.0454691089689731,0.3420931398868561,0.0,0.0,4.0,15.0,3.0,2.0,0.1391000002622604,0.2701424360275268,-5.057788848876953
AXLAIGJGNKHDPO-UHFFFAOYSA-N,AXLAIGJGNKHDPO,CCn1ccnc1CN1CCN(CC=C(C)C)C(CCO)C1,geom_drugs,True,batch2,-6.295092582702637,0.2612583339214325,1.891820788383484,3.4160497188568115,2.322042465209961,1.134623646736145,1.0,1.0,0.7272727489471436,2.0,2.0443055629730225,0.0,0.0686878859996795,1.4622445106506348,0.997505247592926,0.1461336016654968,1.0,0.0,0.0,9.0,30.0,4.0,1.0,0.0,0.1670482456684112,-6.295092582702637
AXNAZCFSQXGZQI-UHFFFAOYSA-N,AXNAZCFSQXGZQI,O=C(NC(=S)Nc1ccccc1C(=O)O)c1cncc(Br)c1,geom_drugs,True,batch2,-4.778835773468018,0.2500646412372589,4.103330612182617,3.260876178741455,0.1231975108385086,0.9667670130729676,1.0,0.6938678622245789,0.5909090638160706,1.0,1.8807507753372192,0.0,0.0,5.193386554718018,0.5647802352905273,0.0,0.3841984272003174,0.0,0.0,9.0,11.0,4.0,3.0,0.3479999899864197,0.8099431395530701,-4.778835773468018
AXNGJCOYCMDPQG-UHFFFAOYSA-N,AXNGJCOYCMDPQG,OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1,geom_drugs,True,batch2,-5.770724296569824,0.2541486620903015,3.102941513061523,4.18157434463501,3.0610716342926025,1.0754982233047483,1.0,1.0,0.6363636255264282,0.0,2.2176647186279297,0.0,0.0062968581914901,5.871421813964844,0.0,0.07498749345541,0.0513057895004749,0.0,0.0,3.0,27.0,2.0,1.0,0.0,0.2749808132648468,-5.770724296569824
AXRFHVSJXDUWGD-UHFFFAOYSA-O,AXRFHVSJXDUWGD,COc1ccccc1N1CC[NH+](Cc2cccc(Br)c2)CC1,geom_drugs,True,batch2,-6.017069339752197,0.2998548746109009,2.04781174659729,1.8327586650848389,3.402531147003174,1.0807455778121948,1.0,1.0,0.6818181872367859,0.0,2.1055166721343994,0.0,0.1081745699048042,2.179861307144165,0.9078639149665833,0.1403188109397888,1.0,1.0,0.9014050960540771,13.0,29.0,3.0,3.0,0.0,0.1420422941446304,-6.017069339752197
AXXGPBCMNOEILO-UHFFFAOYSA-N,AXXGPBCMNOEILO,O=C(c1ccc(F)c(F)c1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch2,-7.213002681732178,0.235078290104866,1.5178560018539429,3.13086485862732,2.489351987838745,1.0282723903656006,1.0,1.0,0.7083333134651184,2.0,1.7870488166809082,0.0,0.0037400792352855,6.797499656677246,0.2362642735242843,0.1901389062404632,0.4783380031585693,0.0,0.0,4.0,25.0,3.0,2.0,0.0102000003680586,0.1662198603153228,-7.213002681732178
AYBBFNQHHRWYQA-UHFFFAOYSA-N,AYBBFNQHHRWYQA,COC(=O)c1ccccc1NCC(=O)c1ccc(OC)cc1,geom_drugs,True,batch2,-4.981110095977783,0.2479555308818817,2.164912939071656,3.310296535491944,2.82775354385376,0.9824516177177428,1.0,1.0,0.6363636255264282,1.0,2.079740762710572,0.0,0.0004533512110356,7.177868366241455,0.1284506022930145,0.0473666451871395,0.574804425239563,0.0,0.0,4.0,19.0,3.0,1.0,0.0463000014424324,0.20020692050457,-4.981110095977783
AYBTYSCPHUKXCY-UHFFFAOYSA-N,AYBTYSCPHUKXCY,CC1CCCCC1Nc1nc2ccc(Cl)cc2n2cnnc12,geom_drugs,True,batch2,-4.939807891845703,0.2560718953609466,4.05967903137207,3.235462188720703,1.951980829238892,0.9965591430664062,1.0,1.0,0.5,0.0,2.359416961669922,0.0,0.0,4.185767650604248,0.5994631052017212,0.0,0.6006733775138855,0.0,0.0,8.0,22.0,2.0,1.0,0.0,0.1308909505605697,-4.939807891845703
AYBYPRNGUZVMQV-UHFFFAOYSA-N,AYBYPRNGUZVMQV,CN1CCN(CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch2,-5.11159610748291,0.2814292013645172,3.835026741027832,4.735097885131836,2.0675158500671387,1.1710680723190308,1.0,1.0,0.5,1.0,1.692670822143555,0.0,0.0917483195662498,1.9418253898620603,0.6460253596305847,0.1362920552492141,0.5589343905448914,1.0,0.3171146810054779,8.0,22.0,3.0,2.0,0.0,0.2536493241786957,-5.11159610748291
AYDUPCCWRUUAEP-UHFFFAOYSA-O,AYDUPCCWRUUAEP,O=C(CSc1cccc[n+]1[O-])Nc1ccc([NH+]2CCOCC2)cc1,geom_drugs,True,batch2,-5.755908012390137,0.2408173978328704,1.510279655456543,3.0780961513519287,2.3497564792633057,1.0974910259246826,1.0,0.8714034557342529,0.5,1.0,2.009172201156616,0.0,0.0,5.919501304626465,0.3719744086265564,0.0,0.9358418583869934,0.0,0.0,3.0,17.0,3.0,2.0,0.0809166654944419,0.1954696625471115,-5.755908012390137
AYDWZDJSUNISDD-UHFFFAOYSA-N,AYDWZDJSUNISDD,CN(C)c1cccc(C(=O)NC2CCCc3ccccc32)c1,geom_drugs,True,batch2,-6.070653438568115,0.2431098818778991,2.533920288085937,3.372464418411255,1.7469196319580078,1.0328601598739624,1.0,1.0,0.6818181872367859,1.0,1.995665073394776,0.0,0.0,3.988893985748291,0.2413562536239624,0.0,0.4370480477809906,0.0,0.0,12.0,23.0,2.0,2.0,0.0,0.307729035615921,-6.070653438568115
AYFBNDIGWZMZRY-UHFFFAOYSA-N,AYFBNDIGWZMZRY,CCCc1cn(S(=O)(=O)c2ccc(OC)cc2OC)nc1N,geom_drugs,True,batch2,-4.381967067718506,0.254001259803772,3.862947225570679,5.19517183303833,2.353062868118286,1.0195555686950684,1.0,0.6501182317733765,0.5454545617103577,0.0,2.32820463180542,0.0,0.0,4.99861478805542,0.2831088304519653,0.0,0.8201163411140442,0.0,0.0,5.0,14.0,5.0,2.0,0.4338095188140869,0.1258788555860519,-4.381967067718506
AYFUQSCVEADART-UHFFFAOYSA-O,AYFUQSCVEADART,O=C(NCCN1CC[NH+](c2ccccc2)CC1)c1cccc(Cl)c1,geom_drugs,True,batch2,-6.081838607788086,0.2538337111473083,3.47652554512024,4.126791477203369,3.147047996520996,1.148989200592041,1.0,1.0,0.5833333134651184,1.0,1.892288327217102,0.0,0.0301931444555521,4.888169288635254,0.1341321319341659,0.123130016028881,0.0284845791757106,0.0,0.0,3.0,28.0,2.0,3.0,0.0,0.1181248128414154,-6.081838607788086
AYIGQELYMYXZRR-UHFFFAOYSA-N,AYIGQELYMYXZRR,Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)NCC(C)C,geom_drugs,True,batch2,-5.614804744720459,0.2398261576890945,1.8247630596160889,2.5853872299194336,3.155402660369873,1.0156558752059937,1.0,0.8240056037902832,0.6818181872367859,2.0,1.8928788900375368,0.0,0.012276797555387,3.0778698921203613,0.7810688614845276,0.0123226623982191,0.3248937726020813,0.0,0.0,8.0,16.0,5.0,0.0,0.1525000035762787,0.2444033920764923,-5.614804744720459
AYORRPRMNPMAEG-UHFFFAOYSA-N,AYORRPRMNPMAEG,O=C(CN1CCc2ccccc21)NC(=O)NC1CCCCC1,geom_drugs,True,batch2,-6.43804407119751,0.2466300129890442,3.33427095413208,3.9971261024475098,2.283339023590088,1.031254529953003,1.0,0.9970521926879884,0.5909090638160706,1.0,2.0183451175689697,0.0,0.0076060974970459,5.830308437347412,0.3041433990001678,0.0428875274956226,0.548107385635376,0.0,0.0,6.0,19.0,3.0,2.0,0.0143999997526407,0.2475294768810272,-6.43804407119751
AYSBPUMCRPNTPR-SOFGYWHQSA-N,AYSBPUMCRPNTPR,CC(C)SC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2Cl)N1,geom_drugs,True,batch2,-6.083816051483154,0.2404865026473999,2.54198694229126,3.2104296684265137,1.8404316902160645,1.1204301118850708,1.0,1.0,0.5909090638160706,1.0,1.862098336219788,0.0,0.0,3.0560524463653564,0.7553519010543823,0.0,1.0,0.0,0.0,8.0,19.0,1.0,1.0,0.0,0.1310179084539413,-6.083816051483154
AYSGMRHNDVCLPJ-UHFFFAOYSA-O,AYSGMRHNDVCLPJ,Cc1ccc(C[NH+]2CCN(C(=O)c3ccncc3)CC2)cc1,geom_drugs,True,batch2,-5.508065700531006,0.2786510586738586,3.6027638912200928,4.115948677062988,1.877286553382873,1.032401442527771,1.0,1.0,0.5454545617103577,0.0,2.119980335235596,0.0,0.0566969364881515,4.14825439453125,0.0,0.141976848244667,1.0,0.0,0.0,5.0,25.0,1.0,0.0,0.0,0.1687613725662231,-5.508065700531006
AYWZQZYWYUQDMV-UHFFFAOYSA-N,AYWZQZYWYUQDMV,CN(C)CCNC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21,geom_drugs,True,batch2,-5.616431713104248,0.3022678196430206,3.233086109161377,3.472403764724731,1.6591262817382812,1.1672544479370115,1.0,1.0,0.625,1.0,1.9445747137069704,0.0,0.1380243301391601,3.155236005783081,0.364158421754837,0.138093501329422,0.320589542388916,0.0,0.0,6.0,24.0,5.0,3.0,0.0261111110448837,0.1495232880115509,-5.616431713104248
AYYPQRMTCMCFSL-UHFFFAOYSA-N,AYYPQRMTCMCFSL,N#CC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.821878910064697,0.2431896775960922,2.7694122791290283,3.253521680831909,1.7139501571655271,1.0315412282943726,1.0,1.0,0.6818181872367859,1.0,1.9404597282409668,0.0,0.0,3.136225938796997,0.7359932661056519,0.0,1.0,0.0,0.0,6.0,27.0,2.0,1.0,0.0,0.1293008476495742,-5.821878910064697
AYYSVBIYOZSNGC-UHFFFAOYSA-N,AYYSVBIYOZSNGC,Nc1nc(N)c(N=Nc2ccc(SCC(=O)O)cc2)c(=O)[nH]1,geom_drugs,True,batch2,-5.173861026763916,0.265723317861557,3.5285234451293945,4.546175003051758,1.988852500915528,0.9382939338684082,1.0,0.5422756671905518,0.6363636255264282,0.0,2.1466259956359863,0.0,0.0,2.7001936435699463,0.0,0.0,0.7723992466926575,1.0,0.8889329433441162,6.0,7.0,7.0,2.0,1.0,0.1523906290531158,-5.173861026763916
AZBNAGGNLZHEDV-UHFFFAOYSA-P,AZBNAGGNLZHEDV,O/N=C/c1cccc[n+]1CCCCCC[n+]1ccccc1/C=N/O,geom_drugs,True,batch2,-5.554917335510254,0.2748076319694519,0.7909102439880371,2.258197069168091,2.6627209186553955,1.1365734338760376,1.0,1.0,0.5416666865348816,1.0,1.842037320137024,0.0,0.0766103491187095,1.6226147413253784,0.9078927636146544,0.1427033990621566,1.0,1.0,0.8134480118751526,9.0,26.0,2.0,2.0,0.0718888863921165,0.1651512235403061,-5.554917335510254
AZCGPYGJRIQRDE-UHFFFAOYSA-N,AZCGPYGJRIQRDE,Cc1nn(C)c(C)c1CN(Cc1nc(CCC(C)C)no1)C(C)C,geom_drugs,True,batch2,-5.001618385314941,0.2984920442104339,3.404114961624145,4.515178203582764,2.174804210662842,1.224802851676941,1.0,1.0,0.5833333134651184,0.0,2.2443687915802,0.0,0.1076841726899147,3.97967529296875,0.5437521934509277,0.1253582835197448,1.0,0.0,0.0,11.0,27.0,4.0,2.0,0.0,0.1613532453775406,-5.001618385314941
AZFQVQKMJIYNSN-UHFFFAOYSA-O,AZFQVQKMJIYNSN,CC(C)[NH+]1CCc2c(sc(NC(=O)C3CCCCC3)c2C(N)=O)C1,geom_drugs,True,batch2,-6.642310619354248,0.2899933457374573,0.2926914393901825,1.4490965604782104,3.2176220417022705,1.184659481048584,1.0,1.0,0.8333333134651184,2.0,1.8478457927703853,0.0,0.1330952644348144,3.074657440185547,0.877246081829071,0.1336190551519394,0.9724780321121216,0.0,0.0,4.0,22.0,5.0,2.0,0.2771666646003723,0.1877633482217788,-6.642310619354248
AZIFLKKAEAXHHW-UHFFFAOYSA-O,AZIFLKKAEAXHHW,C[NH+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C(N)=O)C1,geom_drugs,True,batch2,-5.978771209716797,0.295407086610794,1.6394267082214355,3.068711519241333,3.0590806007385254,1.0246021747589111,1.0,0.9410965442657472,0.7083333134651184,0.0,2.246296644210815,0.0,0.0928161069750785,3.071394443511963,0.0,0.09320068359375,0.2813112437725067,1.0,0.4090695679187774,6.0,15.0,5.0,3.0,0.6750925779342651,0.6166282296180725,-5.978771209716797
AZKWOWCGFKBCNZ-UHFFFAOYSA-N,AZKWOWCGFKBCNZ,COc1cc(CNn2cnnc2)ccc1OCC(=O)NC(C)(C)C,geom_drugs,True,batch2,-6.141467571258545,0.2304341048002243,0.9903005361557008,1.2633014917373655,2.9055097103118896,1.125333309173584,1.0,0.9970521926879884,0.625,2.0,1.8118054866790767,0.0,0.0,3.0168535709381104,0.6827820539474487,0.0,0.8068205714225769,1.0,0.8639211058616638,10.0,20.0,5.0,4.0,0.3156250119209289,0.1702028065919876,-6.141467571258545
AZMFMMOPPPALAQ-UDWIEESQSA-N,AZMFMMOPPPALAQ,CC1(C)Cc2ccccc2C(N/N=C/c2cccc(F)c2)=N1,geom_drugs,True,batch2,-5.6461286544799805,0.2565027177333832,2.7845170497894287,3.976240158081055,2.64483380317688,0.9886738061904908,1.0,1.0,0.6363636255264282,1.0,2.078172206878662,0.0,0.0211892668157815,5.098926544189453,0.0,0.104388803243637,0.4623301923274994,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.1423746049404144,-5.6461286544799805
AZNCPCJYSLBFHV-UHFFFAOYSA-N,AZNCPCJYSLBFHV,CCC(=O)N(C1=C(NC(C)C)C(=O)c2ccccc2C1=O)C(C)C,geom_drugs,True,batch2,-4.625102996826172,0.2461993843317031,4.31033992767334,4.187775135040283,0.8109420537948608,1.1364014148712158,1.0,0.8413913249969482,0.5833333134651184,1.0,1.7760967016220093,0.0,0.0130334263667464,5.4733171463012695,0.5963782668113708,0.0474421121180057,0.8211886286735535,0.0,0.0,5.0,14.0,4.0,2.0,0.0864000022411346,0.3909350931644439,-4.625102996826172
AZQPFEWEYUIBOB-UHFFFAOYSA-N,AZQPFEWEYUIBOB,O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1ccccc1,geom_drugs,True,batch2,-4.237738132476807,0.230784997344017,4.553425312042236,3.860355138778688,0.0349767580628395,1.109362006187439,0.9206330180168152,0.7716982960700989,0.4166666567325592,0.0,2.16939115524292,0.0,0.0,6.075532913208008,0.5191036462783813,0.0,0.7915278673171997,0.0,0.0,9.0,15.0,2.0,0.0,0.0640555545687675,0.2273376733064651,-4.237738132476807
AZSCCUYSCQAZFI-UHFFFAOYSA-N,AZSCCUYSCQAZFI,COc1ccccc1Nc1ccc(C(=O)NC2CCCCC2)cn1,geom_drugs,True,batch2,-5.534472942352295,0.2406267374753952,2.617753028869629,3.3818399906158447,3.252208709716797,1.109362006187439,1.0,1.0,0.625,1.0,2.050328731536865,0.0,0.0,5.647883415222168,0.1804321110248565,0.0,0.4336552023887634,0.0,0.0,6.0,21.0,3.0,3.0,0.0324999988079071,0.2381120026111602,-5.534472942352295
AZWURYSNVASDSZ-UHFFFAOYSA-N,AZWURYSNVASDSZ,CSCc1ccc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)o1,geom_drugs,True,batch2,-5.877980709075928,0.2505052089691162,2.276015043258667,3.455162525177002,3.249711751937866,1.1187957525253296,1.0,1.0,0.6666666865348816,0.0,2.129179000854492,0.0,0.0,1.5187901258468628,0.5358665585517883,0.0,1.0,0.0,0.0,6.0,26.0,3.0,2.0,0.0,0.2143886536359787,-5.877980709075928
AZYBPQSWPOOMFP-UHFFFAOYSA-N,AZYBPQSWPOOMFP,CN(C)CCCSc1nc(-c2ccccc2)nc2c1CCC2,geom_drugs,True,batch2,-4.6589035987854,0.2418930232524871,3.746840238571167,4.995396137237549,2.363227128982544,1.0797419548034668,1.0,0.86733478307724,0.5909090638160706,1.0,1.84662663936615,0.0,0.0015360488323494,7.087247848510742,0.0,0.1342944651842117,0.2324494421482086,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.1572372168302536,-4.6589035987854
AZZVKKCELDLMPY-UHFFFAOYSA-N,AZZVKKCELDLMPY,CCOc1ccc2[nH]c3c(NCCN(CC)CC)ncnc3c2c1,geom_drugs,True,batch2,-5.730976104736328,0.2371815890073776,3.046938419342041,3.8822975158691406,1.6781470775604248,1.130207896232605,1.0,1.0,0.5833333134651184,2.0,1.7455493211746216,0.0,0.0150986444205045,5.899490833282471,0.3583727777004242,0.0933557897806167,1.0,0.0,0.0,9.0,19.0,3.0,3.0,0.0505833327770233,0.1708375066518783,-5.730976104736328
BAACYPRKJXEXEE-QGOAFFKASA-N,BAACYPRKJXEXEE,CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccs2)cc1,geom_drugs,True,batch2,-4.7336201667785645,0.2415541857481002,0.8452069759368896,2.2559521198272705,3.161447048187256,1.067526936531067,1.0,0.8454599976539612,0.5454545617103577,1.0,2.023045778274536,0.0,0.0,5.2489423751831055,0.2327506840229034,0.0,0.4844934046268463,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.636451780796051,-4.7336201667785645
BADFGEMQWQLWKG-UHFFFAOYSA-N,BADFGEMQWQLWKG,CSc1cccc(CN2CCCC(CNC(=O)c3ccco3)C2)c1,geom_drugs,True,batch2,-6.097994804382324,0.2509665191173553,4.23309850692749,5.007272243499756,3.240595817565918,1.1593692302703855,1.0,1.0,0.5,1.0,1.900792360305786,0.0,0.0239453613758087,5.254235744476318,0.0,0.1375369876623153,0.6414506435394287,0.0,0.0,7.0,22.0,1.0,0.0,0.0,0.1827660948038101,-6.097994804382324
BADSCWFHJCUJTF-UHFFFAOYSA-O,BADSCWFHJCUJTF,OC(C[NH2+]CC1COc2ccccc2O1)COc1ccc(Cl)cc1,geom_drugs,True,batch2,-6.547060966491699,0.2963683903217315,3.223960399627685,3.585734844207764,1.757016658782959,1.1111685037612915,1.0,1.0,0.5833333134651184,1.0,1.7425395250320437,0.0,0.1239262223243713,3.4368128776550293,0.6304734945297241,0.1256759166717529,0.9798492193222046,0.0,0.0,7.0,24.0,3.0,3.0,0.0452999994158744,0.2247070223093032,-6.547060966491699
BAELLRWCJJOBFS-UHFFFAOYSA-N,BAELLRWCJJOBFS,Cc1cc(C)cc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c1,geom_drugs,True,batch2,-6.057873249053955,0.2404929995536804,3.7686941623687744,4.53363037109375,2.8347160816192627,1.119856595993042,1.0,0.949233889579773,0.5416666865348816,1.0,1.9285011291503904,0.0,0.0,2.974804639816284,0.0,0.0,0.4457998871803283,0.0,0.0,2.0,20.0,4.0,2.0,0.0,0.2017477452754974,-6.057873249053955
BAFWMUGYCDOMKF-UHFFFAOYSA-N,BAFWMUGYCDOMKF,O=C(O)C1Nc2c(C(=O)N3CCOCC3)cccc2C2C=CCC12,geom_drugs,True,batch2,-4.72922420501709,0.2420387119054794,4.549846649169922,5.580817222595215,2.2498693466186523,1.0542795658111572,1.0,0.8973469734191895,0.5,1.0,1.8772457838058472,0.0,0.0,3.558767557144165,0.0,0.0,0.6085186004638672,0.0,0.0,3.0,18.0,3.0,1.0,0.1572500020265579,0.1865851879119873,-4.72922420501709
BAGOULQZYKWFAB-PKNBQFBNSA-N,BAGOULQZYKWFAB,COc1cc(N/C=C2\CC(=O)NC(C)=C2C#N)cc(OC)c1OC,geom_drugs,True,batch2,-5.061665058135986,0.2313953042030334,2.8990461826324463,3.943568229675293,2.4865798950195312,1.0726882219314575,1.0,1.0,0.5833333134651184,2.0,1.8395142555236816,0.0,0.0,8.246305465698242,0.0,0.0,0.1913771331310272,0.0,0.0,9.0,21.0,4.0,4.0,0.3105714321136474,0.7681228518486023,-5.061665058135986
BAHWXLHTUVXXKN-UHFFFAOYSA-N,BAHWXLHTUVXXKN,CN(Cc1ccccc1)C1=CC(=[N+]2CCCC2)CC(C)(C)C1,geom_drugs,True,batch2,-5.144202709197998,0.2504874765872955,2.79235577583313,4.006772994995117,2.581088066101074,1.1203440427780151,1.0,1.0,0.5909090638160706,0.0,2.3170366287231445,0.0,0.0,4.508940696716309,0.0,0.0,1.0,0.0,0.0,4.0,25.0,1.0,1.0,0.0,0.1461375057697296,-5.144202709197998
BALICKPKMLGATH-VCHYOVAHSA-N,BALICKPKMLGATH,O=[N+]([O-])c1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1,geom_drugs,True,batch2,-5.722171306610107,0.2438788414001464,4.183243751525879,5.523333549499512,2.656125545501709,1.0212186574935913,1.0,0.8495286703109741,0.5416666865348816,1.0,2.0190725326538086,0.0,0.0,10.028038024902344,0.0,0.0,0.3237330615520477,0.0,0.0,10.0,18.0,5.0,2.0,0.4238888919353485,0.2724043726921081,-5.722171306610107
CBOFLGIANBSBCN-UHFFFAOYSA-O,CBOFLGIANBSBCN,CN1CC[NH+](C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1,geom_drugs,True,batch2,-5.172651290893555,0.24118472635746,4.281246185302734,4.292333126068115,0.7896506786346436,1.0810608863830566,1.0,0.86733478307724,0.5,1.0,2.083588123321533,0.0,3.623143857112154e-05,8.712263107299805,0.1614608317613601,0.1442546546459198,0.4751615226268768,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.1927956044673919,-5.172651290893555
CBRMMKRVHFTYGY-UHFFFAOYSA-O,CBRMMKRVHFTYGY,Cc1cccc(OCC(=O)N2CC[NH+](Cc3ccncc3)CC2)c1,geom_drugs,True,batch2,-5.452267169952393,0.2898547053337097,2.1973392963409424,2.003959894180298,3.0328335762023926,1.1262222528457642,1.0,1.0,0.6666666865348816,0.0,2.261056900024414,0.0,0.0876211524009704,4.574633598327637,0.6594653129577637,0.1405308246612548,0.1430520862340927,0.0,0.0,7.0,25.0,4.0,3.0,0.0,0.2400922775268554,-5.452267169952393
CBUIVCYBJOKTCZ-UHFFFAOYSA-N,CBUIVCYBJOKTCZ,CC(C)OC(=O)CSc1nc(N)c(C#N)c(-c2ccco2)c1C#N,geom_drugs,True,batch2,-4.277706623077393,0.2123116254806518,5.190073013305664,5.94501543045044,2.712711811065674,1.0591827630996704,0.8016766309738159,0.6022999882698059,0.3333333432674408,1.0,1.8798472881317136,0.0,0.0445486530661582,3.249680757522583,0.4748005270957947,0.0445761494338512,0.6003431081771851,0.0,0.0,6.0,14.0,2.0,2.0,0.3139523863792419,0.8394851684570312,-4.277706623077393
CBURKUOQISWBOD-UHFFFAOYSA-O,CBURKUOQISWBOD,COc1ccc2[nH]c3c(c2c1)CC[NH2+]C3C1CC=C(C)CC1,geom_drugs,True,batch2,-6.520126819610596,0.2569880187511444,4.360492706298828,3.682848215103149,0.1885709911584854,1.0485447645187378,1.0,1.0,0.5454545617103577,1.0,1.7839175462722778,0.0,0.0326682813465595,4.841980934143066,0.0,0.1281981319189071,1.0,0.0,0.0,8.0,24.0,1.0,1.0,0.0,0.1594918817281723,-6.520126819610596
CCGRVBUPSPJKGA-UHFFFAOYSA-N,CCGRVBUPSPJKGA,COC(=O)Cc1ccc(NC(=S)NCc2ccc(OC)cc2)cc1,geom_drugs,True,batch2,-5.169780254364014,0.2404745221138,3.3567416667938232,3.479607343673706,1.3111896514892578,1.123526930809021,1.0,1.0,0.625,1.0,1.9757978916168213,0.0,4.833826096728444e-05,8.43871021270752,0.477167010307312,0.0461311936378479,1.0,0.0,0.0,7.0,19.0,3.0,3.0,0.0,0.2059652060270309,-5.169780254364014
CCGXEYHNENSIRR-UHFFFAOYSA-N,CCGXEYHNENSIRR,CC1Cc2ccccc2N1CC(=O)NC(=O)NCc1ccccc1,geom_drugs,True,batch2,-6.134260177612305,0.2421161979436874,3.3077034950256348,3.740469455718994,1.9660156965255733,1.0888028144836426,1.0,1.0,0.5833333134651184,1.0,1.9248672723770144,0.0,0.0025051874108612,6.140532970428467,0.163958340883255,0.043518841266632,0.6795781254768372,0.0,0.0,6.0,23.0,3.0,1.0,0.0143999997526407,0.375565618276596,-6.134260177612305
CCGZJDDMHMBMDT-UHFFFAOYSA-N,CCGZJDDMHMBMDT,CN(C)CCNC(=O)Cc1c(C(=O)O)n(C)c2ccccc12,geom_drugs,True,batch2,-3.20273756980896,0.1066570430994033,7.122014045715332,7.951429843902588,1.8501255512237549,1.0233978033065796,0.3906234502792358,0.3031843304634094,0.1363636404275894,1.0,1.8814079761505127,0.0,0.0339506454765796,4.929128646850586,0.0,0.143384039402008,1.0,0.0,0.0,0.0,8.0,1.0,0.0,0.0404722206294536,0.2018340975046157,-3.20273756980896
CCHABXUCPJKJAL-SFHVURJKSA-N,CCHABXUCPJKJAL,CC(C)C[C@@H](CO)N1CCN(Cc2cccc(C#N)c2)CCC1=O,geom_drugs,True,batch2,-6.1676106452941895,0.2618901133537292,1.828176736831665,3.1582608222961426,2.4301586151123047,1.1722151041030884,1.0,1.0,0.625,1.0,1.850674033164978,0.0,0.0483372397720813,4.28415060043335,0.0,0.129696249961853,0.4061818122863769,0.0,0.0,10.0,29.0,4.0,3.0,0.1009333357214927,0.1555732637643814,-6.1676106452941895
CCKHOZLCLWMZDK-UHFFFAOYSA-N,CCKHOZLCLWMZDK,Cc1cccc(C(C)C)c1NC(=O)CN(C)Cc1cccc(F)c1,geom_drugs,True,batch2,-4.61894416809082,0.2502273321151733,1.397800087928772,2.53906512260437,3.246861934661865,1.1523441076278689,1.0,1.0,0.6666666865348816,0.0,2.180460929870605,0.0,0.0,3.1663737297058105,0.0,0.0,0.8330828547477722,0.0,0.0,8.0,26.0,3.0,1.0,0.0,0.2013850212097168,-4.61894416809082
CCLRJKSBLKRJFN-UHFFFAOYSA-N,CCLRJKSBLKRJFN,CCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,geom_drugs,True,batch2,-5.488750457763672,0.3109621405601501,1.6034215688705444,3.05250883102417,2.3584439754486084,1.0623942613601685,1.0,0.9711086750030518,0.7083333134651184,0.0,2.2774863243103027,0.0,0.1316312402486801,3.21976089477539,0.7418390512466431,0.1316440850496292,0.6882134675979614,0.0,0.0,7.0,19.0,6.0,2.0,0.0,0.1802522987127304,-5.488750457763672
CCQWOIXWKAQARO-XYOKQWHBSA-N,CCQWOIXWKAQARO,CCN(CC)C(=O)C1CCCN(C/C=C/c2ccccc2)C1,geom_drugs,True,batch2,-5.288724422454834,0.3095658421516418,3.703558206558228,3.4853856563568115,1.1008658409118652,1.1184229850769043,1.0,1.0,0.5909090638160706,0.0,2.347130537033081,0.0,0.1312361806631088,2.8867459297180176,0.8863673806190491,0.1344954818487167,0.8384307622909546,0.0,0.0,10.0,28.0,3.0,2.0,0.0,0.1545242220163345,-5.288724422454834
CCRQIVPKRVZJGE-UHFFFAOYSA-N,CCRQIVPKRVZJGE,CCN1CCN(C(=O)C(C)Nc2cc(Cl)c(OC)cc2OC)CC1,geom_drugs,True,batch2,-5.387046813964844,0.3050678372383117,1.6056811809539795,3.085922241210937,2.5265791416168213,1.1809319257736206,1.0,1.0,0.625,0.0,2.2515292167663574,0.0,0.1221270859241485,3.7388103008270255,0.557604968547821,0.1313205659389495,0.4563726186752319,0.0,0.0,10.0,23.0,5.0,3.0,0.0,0.1463228315114975,-5.387046813964844
CCYGGZAWASCWBM-UHFFFAOYSA-N,CCYGGZAWASCWBM,COc1ccc(CN2CCN(CC3CC3)CC2CCO)c(C)c1C,geom_drugs,True,batch2,-6.366660118103027,0.2410628050565719,2.794477701187134,3.523167848587036,1.7473831176757812,1.2190680503845217,1.0,1.0,0.625,1.0,1.828718900680542,0.0,0.0022728510666638,6.849810600280762,0.1297556459903717,0.1270348876714706,0.4807677268981933,0.0,0.0,6.0,29.0,2.0,2.0,0.0,0.1732061505317688,-6.366660118103027
CDAJAHLLZBNYGW-UHFFFAOYSA-N,CDAJAHLLZBNYGW,COc1ccc(C(c2c(C)[nH]n(C(N)=S)c2=O)C(C#N)C#N)cc1,geom_drugs,True,batch2,-5.746912956237793,0.2314657866954803,3.7916743755340576,4.195084571838379,1.443626046180725,1.070336937904358,1.0,1.0,0.5,2.0,2.0047786235809326,0.0,0.0,5.119237899780273,0.4179959595203399,0.0,0.5903699398040771,0.0,0.0,5.0,20.0,1.0,2.0,0.1443333327770233,0.1678550243377685,-5.746912956237793
CDCXMGYOUSISGK-UHFFFAOYSA-N,CDCXMGYOUSISGK,CC(=O)Nc1ccc(S(=O)(=O)NNc2cccc(C)c2)cc1,geom_drugs,True,batch2,-5.666025161743164,0.245361641049385,3.9238109588623047,4.007849216461182,1.3493541479110718,1.0035555362701416,1.0,0.7716982960700989,0.5,1.0,1.7699344158172607,0.0,0.0,5.441330432891846,0.3621935248374939,0.0,0.6543150544166565,0.0,0.0,7.0,15.0,2.0,2.0,0.1516666710376739,0.2078084796667099,-5.666025161743164
CDDBUVWBAJKCFP-UHFFFAOYSA-N,CDDBUVWBAJKCFP,CC(Cc1ccccc1)NC(=O)Cc1ccc(N(C)C)cc1,geom_drugs,True,batch2,-5.457981586456299,0.2513636946678161,2.4855759143829346,3.484943628311157,2.6382851600646973,1.0737777948379517,1.0,1.0,0.6363636255264282,0.0,2.154314041137696,0.0,0.0,3.4672188758850098,0.4294956922531128,0.0,0.8963713645935059,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1400327831506729,-5.457981586456299
CDDHGLJZRCNWHS-UHFFFAOYSA-N,CDDHGLJZRCNWHS,COc1cccc(C2(O)CCN(Cc3ccncc3)CC2)c1,geom_drugs,True,batch2,-6.171539306640625,0.2989464998245239,3.1789114475250244,1.6969448328018188,1.2408740520477295,1.0300215482711792,1.0,1.0,0.6818181872367859,2.0,1.9143356084823608,0.0,0.1459169834852218,3.253431797027588,0.9314358234405518,0.1460211724042892,1.0,2.0,1.2746559381484983,9.0,24.0,3.0,3.0,0.0,0.1274729520082473,-6.171539306640625
CDESFTSRAZNPBO-UHFFFAOYSA-N,CDESFTSRAZNPBO,CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1,geom_drugs,True,batch2,-6.078614711761475,0.2789407074451446,1.110927700996399,2.7789363861083984,2.469669818878174,1.0201003551483154,1.0,1.0,0.7272727489471436,1.0,1.8450268507003784,0.0,0.0777331665158271,4.732865810394287,0.7014910578727722,0.1398683190345764,0.4404580891132355,0.0,0.0,9.0,22.0,4.0,3.0,0.0,0.1308078616857528,-6.078614711761475
CDGFTOARGCEWKI-IYOUNJFTSA-N,CDGFTOARGCEWKI,COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1CCC(=O)C3,geom_drugs,True,batch2,-3.961511850357056,0.2815351486206054,5.29103946685791,4.953382015228272,0.2417941093444824,1.0155985355377195,1.0,0.9711086750030518,0.5,0.0,2.127115488052368,0.0,0.060508869588375,3.3232240676879883,0.0,0.1214780062437057,1.0,0.0,0.0,4.0,19.0,1.0,3.0,0.0,0.1767230033874511,-3.961511850357056
CDJSHSKCJZHJRR-SNAWJCMRSA-N,CDJSHSKCJZHJRR,O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCN1CCOCC1,geom_drugs,True,batch2,-4.843151092529297,0.175494834780693,5.213569164276123,5.567328453063965,3.359825849533081,1.0013190507888794,0.7196574211120605,0.5463443398475647,0.409090906381607,1.0,1.8046040534973145,0.0,0.0,2.855843544006348,0.6353452801704407,0.0,0.8577561974525452,0.0,0.0,3.0,10.0,3.0,1.0,0.176499992609024,0.0917249470949173,-4.843151092529297
CDLXJHORIARGIH-UHFFFAOYSA-N,CDLXJHORIARGIH,O=C(Nc1ccc(N2CCCCC2)cc1)c1cncc(Br)c1,geom_drugs,True,batch2,-5.30194616317749,0.2533510327339172,1.190897822380066,2.5042150020599365,3.408139944076538,1.0289605855941772,1.0,1.0,0.6363636255264282,0.0,2.17463755607605,0.0,0.0,4.1898274421691895,0.28581103682518,0.0,0.3565492331981659,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.1331388354301452,-5.30194616317749
CDOPXJROUYJWKU-UHFFFAOYSA-O,CDOPXJROUYJWKU,COc1ccc(OC)c(C[NH+]2CCN(C(=O)c3cccs3)CC2)c1,geom_drugs,True,batch2,-5.915511608123779,0.2702730596065521,3.669482946395874,4.148043155670166,1.2307536602020264,1.136286735534668,1.0,0.9232904314994812,0.5416666865348816,1.0,1.931092619895935,0.0,0.0665284469723701,4.692116737365723,0.3886362612247467,0.1160745397210121,0.9146223664283752,0.0,0.0,3.0,19.0,3.0,1.0,0.0,0.1593431830406189,-5.915511608123779
CDOXKDCQRGUWEB-UHFFFAOYSA-N,CDOXKDCQRGUWEB,O=C(Cn1cc2c(n1)CCCCC2)NCCN1CCOCC1,geom_drugs,True,batch2,-5.740885257720947,0.2557279169559479,2.135727643966675,3.4189329147338867,2.099217653274536,1.064745545387268,1.0,1.0,0.6818181872367859,1.0,1.8877190351486208,0.0,0.0312923341989517,5.568892002105713,0.4675800204277038,0.1272667646408081,0.916278600692749,0.0,0.0,11.0,25.0,4.0,2.0,0.0,0.1731596738100052,-5.740885257720947
CDOZDBSBBXSXLB-HNNXBMFYSA-N,CDOZDBSBBXSXLB,CCN(CC)[C@@H](C)CN1c2ccccc2Sc2ccccc21,geom_drugs,True,batch2,-4.324377536773682,0.2707722187042236,4.200345516204834,5.281093120574951,2.187752485275269,1.091182827949524,1.0,1.0,0.4545454680919647,0.0,2.437195062637329,0.0,0.044074036180973,2.6707253456115723,0.0980070903897285,0.0945426374673843,0.4909690320491791,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.1637156009674072,-4.324377536773682
CDOZDBSBBXSXLB-UHFFFAOYSA-O,CDOZDBSBBXSXLB,CCN(CC)C(C)C[NH+]1c2ccccc2Sc2ccccc21,geom_drugs,True,batch2,-4.22903299331665,0.2725227475166321,5.059745788574219,5.526062965393066,1.3161548376083374,1.1029964685440063,1.0,0.9573712944984436,0.3636363744735718,0.0,2.277091264724731,0.0,0.048443391919136,3.5463500022888184,0.0,0.0998363867402076,0.5687183737754822,0.0,0.0,5.0,24.0,1.0,1.0,0.0,0.1197441443800926,-4.22903299331665
CDTISHZHBRKFIN-UHFFFAOYSA-N,CDTISHZHBRKFIN,OC(CNC1Cc2ccccc2C1)COc1ccc(Cl)cc1,geom_drugs,True,batch2,-6.289146423339844,0.2500636279582977,3.1144497394561768,3.89090633392334,3.312929630279541,1.0387383699417114,1.0,0.9849061965942384,0.5909090638160706,2.0,1.7224546670913696,0.0,0.0384186841547489,4.742776870727539,0.0,0.1393141001462936,1.0,0.0,0.0,5.0,19.0,3.0,3.0,0.0,0.2075575441122055,-6.289146423339844
CDTSNXYJIPLUPC-UHFFFAOYSA-N,CDTSNXYJIPLUPC,CC(C)c1ccc(NC2(C#N)C(=O)Nc3ccccc32)cc1,geom_drugs,True,batch2,-6.435648441314697,0.237487182021141,2.689895868301392,2.2070016860961914,1.7890321016311646,0.9844874739646912,1.0,1.0,0.6818181872367859,2.0,1.928035378456116,0.0,0.0,3.433274030685425,0.548898458480835,0.0,0.6682243943214417,1.0,0.4123747050762176,8.0,24.0,2.0,2.0,0.0410000011324882,0.2809494137763977,-6.435648441314697
CDVQOWBNNPSLBF-UHFFFAOYSA-O,CDVQOWBNNPSLBF,CC(=O)Nc1ccc(OCC(O)C[NH+]2CCCCC2C)cc1,geom_drugs,True,batch2,-6.141101360321045,0.258438229560852,0.9847831130027772,2.4741218090057373,2.843083143234253,1.0877705812454224,1.0,0.9970521926879884,0.6363636255264282,2.0,1.9250688552856443,0.0,0.0609488375484943,3.864898204803467,0.5485273599624634,0.0680714026093483,0.9894485473632812,0.0,0.0,5.0,19.0,4.0,4.0,0.0399999991059303,0.183066189289093,-6.141101360321045
CDWTXYBGOGVCDS-UHFFFAOYSA-N,CDWTXYBGOGVCDS,CNC(C)C#Cc1c(-c2cc(OC)c(OC)c(OC)c2)noc1C,geom_drugs,True,batch2,-3.698432445526123,0.1687121093273162,4.967650413513184,5.568752765655518,1.6169936656951904,1.1189390420913696,0.7115669846534729,0.59416264295578,0.375,1.0,1.7959234714508057,0.0,0.0007040413911454,7.519147872924805,0.0452975369989872,0.1493045538663864,0.3724513649940491,0.0,0.0,1.0,10.0,2.0,1.0,0.0319444462656974,0.1333344131708145,-3.698432445526123
CDYXOBCAZOYMKG-UHFFFAOYSA-N,CDYXOBCAZOYMKG,O=C1c2ccccc2CN1CCNC(=S)NC1CCCCC1,geom_drugs,True,batch2,-6.438544750213623,0.2416115999221801,0.5480093955993652,1.3050556182861328,3.2115423679351807,1.0657777786254885,1.0,1.0,0.8181818127632141,1.0,2.0559473037719727,0.0,0.0,3.071832656860352,0.0,0.0,0.6829513907432556,1.0,0.38803231716156,14.0,23.0,4.0,3.0,0.0,0.1946883797645568,-6.438544750213623
CECBTDTUWICXFJ-UHFFFAOYSA-N,CECBTDTUWICXFJ,CCc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,-5.688512802124023,0.2513333559036255,4.25177001953125,3.7799651622772217,1.3572629690170288,1.1368602514266968,1.0,0.8714034557342529,0.4583333432674408,2.0,1.9254515171051023,0.0,0.0466725975275039,4.7551445960998535,0.3869468867778778,0.0854367092251777,0.710878312587738,0.0,0.0,7.0,17.0,2.0,3.0,0.0,0.1771766692399978,-5.688512802124023
CEDZURSVVKNCSL-UHFFFAOYSA-O,CEDZURSVVKNCSL,Cc1noc(COc2ccccc2OCC(O)C[NH2+]C(C)(C)C)n1,geom_drugs,True,batch2,-4.135603904724121,0.1887844800949096,4.182159423828125,5.067291736602783,2.240533351898194,1.1458637714385986,0.8330399990081787,0.598231315612793,0.4166666567325592,2.0,1.834643840789795,0.0,0.0005737387691624,7.510289192199707,0.0472028367221355,0.1193684041500091,1.0,0.0,0.0,3.0,12.0,4.0,3.0,0.3259047567844391,0.1893748492002487,-4.135603904724121
CEEQZUMJDSZWSJ-UHFFFAOYSA-N,CEEQZUMJDSZWSJ,O=C(CSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-4.746372222900391,0.2880431115627289,0.7838197946548462,1.0170923471450806,2.92751145362854,1.142967700958252,1.0,1.0,0.6666666865348816,1.0,1.978527307510376,0.0,0.1061277762055397,4.16597318649292,0.739757239818573,0.1340107321739196,1.0,1.0,0.942634105682373,7.0,25.0,3.0,1.0,0.0,0.1503939777612686,-4.746372222900391
CEISZIKYHZZYME-UHFFFAOYSA-N,CEISZIKYHZZYME,Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2CCO)o1,geom_drugs,True,batch2,-6.4897003173828125,0.2815301418304443,2.686532735824585,4.0016961097717285,2.6115219593048096,1.1446021795272827,1.0,1.0,0.625,2.0,1.6270242929458618,0.0,0.1139013096690177,3.759985446929932,0.6251162886619568,0.123190052807331,1.0,1.0,0.8704943656921387,10.0,26.0,3.0,2.0,0.0007999999797903,0.1225688755512237,-6.4897003173828125
CEKLPOBZTRVJRC-UHFFFAOYSA-N,CEKLPOBZTRVJRC,COC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(C)c1C,geom_drugs,True,batch2,-3.6355366706848153,0.197757288813591,4.789709568023682,3.841842174530029,0.2510922253131866,0.9940645098686218,0.7100487351417542,0.598231315612793,0.3636363744735718,0.0,2.19409728050232,0.0,0.0308914873749017,1.9757684469223025,0.540212094783783,0.0449327267706394,0.7890993356704712,0.0,0.0,5.0,12.0,2.0,3.0,0.2055238038301468,1.0,-3.6355366706848153
CEKMDUFQVVQDFJ-UHFFFAOYSA-N,CEKMDUFQVVQDFJ,Cc1ccccc1NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-5.06289005279541,0.2477979362010955,3.34554672241211,2.358236789703369,0.8051081895828247,1.1110824346542358,1.0,0.8714034557342529,0.5454545617103577,1.0,1.9796457290649407,0.0,0.015989301726222,5.164586067199707,0.882811427116394,0.0419642962515354,0.993629276752472,0.0,0.0,5.0,17.0,2.0,4.0,0.0,0.1343554109334945,-5.06289005279541
CEMOOTYSHFFJLN-UHFFFAOYSA-N,CEMOOTYSHFFJLN,Cc1ccc(C2CCN(C(=S)Nc3cccc(Cl)c3)C2)cc1,geom_drugs,True,batch2,-5.630436420440674,0.2416847944259643,4.214404106140137,4.664587497711182,0.9726786613464355,1.0636272430419922,1.0,1.0,0.5454545617103577,1.0,2.039125680923462,0.0,0.0,5.824763774871826,0.3239142298698425,0.0,0.5536611080169678,0.0,0.0,6.0,24.0,1.0,2.0,0.0,0.1645653545856475,-5.630436420440674
CESGXMOSNLYWMO-UHFFFAOYSA-O,CESGXMOSNLYWMO,O=C(C[NH+]1CCCCCC1)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch2,-6.233139991760254,0.231578841805458,2.73671293258667,3.4378325939178467,3.388769626617432,1.1337921619415283,1.0,1.0,0.625,2.0,1.8878549337387085,0.0,0.0027179846074432,6.541982173919678,0.0,0.0886990055441856,0.6661189198493958,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.2070773690938949,-6.233139991760254
CEUPTVNFWMHQJB-ZMERPEMGSA-N,CEUPTVNFWMHQJB,N#C/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCCCC1,geom_drugs,True,batch2,-4.749726295471191,0.2599382698535919,2.363219976425171,3.581256628036499,2.044898271560669,0.9675412178039552,1.0,1.0,0.6818181872367859,0.0,2.222343921661377,0.0,0.0,6.665411949157715,0.3723115622997284,0.0,0.3550558388233185,0.0,0.0,7.0,21.0,5.0,3.0,0.6084374785423279,0.0835792198777198,-4.749726295471191
CFABBFJXGHNTPN-QGOAFFKASA-N,CFABBFJXGHNTPN,CCCCCCn1c(O)c(/C=N/N2CCCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch2,-5.852941513061523,0.2462635040283203,0.8733612895011902,2.0618772506713867,3.034850597381592,1.1634122133255005,1.0,0.9711086750030518,0.7083333134651184,1.0,2.0566177368164062,0.0,0.0135349333286285,4.5214948654174805,0.1607455909252166,0.0418883711099624,0.8290687203407288,0.0,0.0,8.0,17.0,7.0,1.0,0.5115000009536743,0.128037080168724,-5.852941513061523
CFBAFCZVFIUQQR-UHFFFAOYSA-N,CFBAFCZVFIUQQR,CC1(C)Cc2c(sc3c2C(=O)NC(c2cccnc2)N3)CO1,geom_drugs,True,batch2,-6.8798418045043945,0.2583119571208954,0.5462844967842102,2.0355031490325928,2.991339445114136,0.9783225655555724,1.0,1.0,0.8181818127632141,0.0,2.114687919616699,0.0,0.0,1.968148231506348,0.9674279093742372,0.0,0.6686971783638,0.0,0.0,5.0,18.0,4.0,2.0,0.0433333329856395,0.1665316522121429,-6.8798418045043945
CFCACPFQQNBFKU-UHFFFAOYSA-N,CFCACPFQQNBFKU,COc1ccc(C/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2)cc1,geom_drugs,True,batch2,-5.073883056640625,0.2487096488475799,4.171577453613281,2.6321563720703125,0.2673417031764984,1.027010798454285,1.0,0.8973469734191895,0.5,1.0,1.906439185142517,0.0,0.0116266459226608,5.530518054962158,0.7927325367927551,0.0452014133334159,0.8325880765914917,0.0,0.0,5.0,18.0,3.0,3.0,0.3565624952316284,0.4869770407676697,-5.073883056640625
CFFKDDLABFMJTH-UHFFFAOYSA-N,CFFKDDLABFMJTH,NC(N)=Nc1nc(CCN2C(=O)c3ccccc3C2=O)cs1,geom_drugs,True,batch2,-6.229940414428711,0.2663901746273041,1.672256588935852,2.8338112831115723,2.743373394012451,0.9386666417121888,1.0,1.0,0.7272727489471436,0.0,2.261373519897461,0.0,0.0016772664384916,6.796685218811035,0.3401691615581512,0.0425721853971481,0.6926309466362,0.0,0.0,1.0,20.0,4.0,0.0,0.5206666588783264,0.766153872013092,-6.229940414428711
CFGMNCGEJWLYDY-UHFFFAOYSA-O,CFGMNCGEJWLYDY,COc1cccc(C(=O)N2CC[NH+](Cc3ccco3)CC2)c1OC,geom_drugs,True,batch2,-4.952853679656982,0.3027873337268829,4.45839262008667,4.440829277038574,0.4811099469661712,1.1029964685440063,1.0,1.0,0.5,1.0,2.071773767471313,0.0,0.1379202157258987,2.8255178928375244,0.6287427544593811,0.1428413391113281,1.0,0.0,0.0,9.0,22.0,3.0,5.0,0.0,0.1433365941047668,-4.952853679656982
CFGVTDHZGNENDD-UHFFFAOYSA-N,CFGVTDHZGNENDD,COc1cc(C)cc(CN2CCC(Cc3ccccc3)CC2)c1O,geom_drugs,True,batch2,-6.065623283386231,0.245191752910614,3.8374502658844,4.546441078186035,3.1941676139831543,1.1624085903167725,1.0,1.0,0.5416666865348816,1.0,1.811666369438172,0.0,0.0111435102298855,5.685849189758301,0.0973396822810173,0.104466438293457,0.495539516210556,0.0,0.0,5.0,28.0,1.0,1.0,0.0,0.2049728780984878,-6.065623283386231
CFHNVNGRMKJVBV-UHFFFAOYSA-N,CFHNVNGRMKJVBV,COc1ccc(NC(=S)N(C)CC2COc3ccccc3O2)cc1,geom_drugs,True,batch2,-4.085695743560791,0.2294650673866272,4.33466100692749,4.862555980682373,1.2652426958084106,1.10422945022583,0.9150460958480836,0.7716982960700989,0.4166666567325592,0.0,2.2308335304260254,0.0,0.0,4.429853439331055,0.4745311737060547,0.0,0.6521577835083008,0.0,0.0,5.0,15.0,2.0,4.0,0.0,0.1485354453325271,-4.085695743560791
CFJMRBQWBDQYMK-UHFFFAOYSA-N,CFJMRBQWBDQYMK,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,geom_drugs,True,batch2,-5.36436128616333,0.2533029615879059,1.1277374029159546,1.3102102279663086,2.4278175830841064,1.2238279581069946,1.0,1.0,0.7916666865348816,2.0,1.921386122703552,0.0,0.0517063401639461,1.9410263299942017,0.694850504398346,0.0768483579158783,1.0,0.0,0.0,11.0,33.0,3.0,3.0,0.0,0.7568568587303162,-5.36436128616333
CFKRZWWYCBGLGU-UHFFFAOYSA-N,CFKRZWWYCBGLGU,CCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1,geom_drugs,True,batch2,-6.476594924926758,0.2407472282648086,0.8449617028236389,1.8730539083480835,3.41894268989563,1.1015340089797974,1.0,1.0,0.7272727489471436,1.0,1.848510146141052,0.0,0.0,2.673678636550904,0.0,0.0,0.8541398644447327,0.0,0.0,6.0,21.0,4.0,1.0,0.0,0.2804145514965057,-6.476594924926758
CFOPUQZLIFOWEG-UHFFFAOYSA-N,CFOPUQZLIFOWEG,CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1,geom_drugs,True,batch2,-5.855948448181152,0.2619535028934479,1.994240403175354,3.2377731800079346,2.227041006088257,0.9802437424659728,1.0,1.0,0.7727272510528564,0.0,2.241426706314087,0.0,0.0086809257045388,5.716693878173828,0.4131961464881897,0.0422906130552291,0.81620854139328,0.0,0.0,4.0,21.0,5.0,2.0,0.3610714375972748,0.2015033513307571,-5.855948448181152
CFSZTRVRRJDBLO-UHFFFAOYSA-N,CFSZTRVRRJDBLO,COCCCNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,geom_drugs,True,batch2,-4.816512107849121,0.2512247860431671,0.5642521977424622,1.8678098917007449,3.1509127616882324,1.0788530111312866,1.0,1.0,0.7727272510528564,0.0,2.1958253383636475,0.0,0.0,3.2475123405456543,0.504614531993866,0.0,0.5829692482948303,0.0,0.0,5.0,23.0,5.0,2.0,0.1020833328366279,0.168086901307106,-4.816512107849121
CFVWGVLWDKLFRJ-UHFFFAOYSA-N,CFVWGVLWDKLFRJ,Cc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n(N)c1=O,geom_drugs,True,batch2,-5.866239547729492,0.2190476357936859,4.268900871276856,5.039679527282715,2.234700918197632,1.113720417022705,0.9139201045036316,0.47258260846138,0.4583333432674408,1.0,2.089596033096313,0.0,0.0,1.6798510551452637,0.3671042621135711,0.0,0.9109317064285278,0.0,0.0,4.0,9.0,5.0,1.0,0.5107142925262451,0.2573439180850982,-5.866239547729492
CFXWNJUYXZQOSR-UHFFFAOYSA-N,CFXWNJUYXZQOSR,O=C(Nc1ccc(N2CCCCC2)cc1)c1cccnc1Cl,geom_drugs,True,batch2,-5.308927059173584,0.2448441386222839,1.286077857017517,2.92123818397522,2.302935838699341,1.0091756582260132,1.0,1.0,0.6363636255264282,1.0,1.9086986780166624,0.0,0.0,3.995431423187256,0.3874469995498657,0.0,0.2529039084911346,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.1239312589168548,-5.308927059173584
CFZCKHJWTJJPON-UHFFFAOYSA-N,CFZCKHJWTJJPON,Cc1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)c(C)c1,geom_drugs,True,batch2,-6.7931413650512695,0.2503682971000671,3.1832499504089355,3.112348794937134,1.2270467281341553,1.1323297023773191,1.0,1.0,0.625,0.0,2.194004535675049,0.0,0.0,4.452795028686523,0.4169784188270569,0.0,0.7891881465911865,0.0,0.0,6.0,24.0,3.0,3.0,0.0,0.19070565700531,-6.7931413650512695
CGBGEKHKMRZRRS-UHFFFAOYSA-N,CGBGEKHKMRZRRS,O=C(CCn1c(=O)oc2ccccc21)NCCCN1CCOCC1,geom_drugs,True,batch2,-5.933887481689453,0.2620399892330169,1.071068286895752,1.6977827548980713,3.096693992614746,1.1021648645401,1.0,1.0,0.75,0.0,2.2100679874420166,0.0,0.0251182168722152,1.159044861793518,0.7500631213188171,0.0711626335978508,1.0,0.0,0.0,12.0,26.0,5.0,4.0,0.198928564786911,0.3728635311126709,-5.933887481689453
CGCAAFFSAJJWHY-UHFFFAOYSA-N,CGCAAFFSAJJWHY,N#Cc1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch2,-6.173531532287598,0.2716832160949707,4.233702659606934,2.569627046585083,0.0641752257943153,1.0688172578811646,1.0,1.0,0.5416666865348816,2.0,1.858294486999512,0.0,0.0892671421170234,2.583157539367676,0.9278417229652404,0.0981755405664444,1.0,2.0,1.91914165019989,10.0,21.0,3.0,3.0,0.1021666675806045,0.1767227947711944,-6.173531532287598
CGDIDZPSACXQNJ-UHFFFAOYSA-N,CGDIDZPSACXQNJ,CC1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2N)CC1,geom_drugs,True,batch2,-6.2909464836120605,0.2500774264335632,2.4015650749206543,2.9123361110687256,1.6880426406860352,1.19460928440094,1.0,1.0,0.6666666865348816,0.0,2.1413605213165283,0.0,0.0,2.420662641525269,0.0,0.0,0.7038419246673584,0.0,0.0,14.0,25.0,3.0,2.0,0.0663999989628791,0.1913996487855911,-6.2909464836120605
CGETXASQRMRDAE-UHFFFAOYSA-N,CGETXASQRMRDAE,N=P(N1CCOCC1)(N1CCOCC1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,-6.311938762664795,0.2400643229484558,3.8701252937316895,4.4972991943359375,1.5497474670410156,1.201577067375183,1.0,1.0,0.5833333134651184,1.0,1.730515480041504,0.0,0.0,3.520296573638916,0.663520097732544,0.0,1.0,0.0,0.0,10.0,28.0,2.0,1.0,0.0,0.1765235513448715,-6.311938762664795
CGFLZKVDUVCDKT-UHFFFAOYSA-N,CGFLZKVDUVCDKT,Cc1cc(C(=O)NCCCN2CCOCC2)n(-c2ccccc2)n1,geom_drugs,True,batch2,-4.005805015563965,0.2625113427639007,2.539733648300171,3.4964849948883057,2.1017560958862305,1.1232401132583618,1.0,0.9751774072647096,0.5833333134651184,0.0,2.110691785812378,0.0,0.0267901122570037,0.7030981183052063,0.939098596572876,0.1273147761821746,1.0,0.0,0.0,9.0,20.0,5.0,3.0,0.0,0.1051465198397636,-4.005805015563965
CGFOAEFSQMBASA-UHFFFAOYSA-N,CGFOAEFSQMBASA,O=C(NCc1ccncc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-6.533287048339844,0.2522872984409332,2.801482915878296,3.0590951442718506,1.269161343574524,1.0485447645187378,1.0,1.0,0.7083333134651184,0.0,2.1369378566741943,0.0,0.0,2.202148914337158,0.0,0.0,0.668897807598114,0.0,0.0,9.0,21.0,6.0,2.0,0.4052857160568237,0.1337271630764007,-6.533287048339844
CGFQAUHJSUOIQO-UHFFFAOYSA-N,CGFQAUHJSUOIQO,O=C(NNC(=S)NC(=O)c1ccc(F)cc1)c1cccnc1,geom_drugs,True,batch2,-5.323169708251953,0.2573235630989074,0.6229657530784607,2.167694330215454,3.175827741622925,0.9317849278450012,1.0,0.6419808864593506,0.6363636255264282,1.0,1.974166989326477,0.0,0.0,3.877793550491333,0.3014752864837646,0.0,0.2912401556968689,0.0,0.0,2.0,10.0,5.0,3.0,0.321111112833023,0.2916206121444702,-5.323169708251953
CGGGUMSLSJHQGT-UHFFFAOYSA-O,CGGGUMSLSJHQGT,O=C(c1coc2ccc(O)c(C[NH+]3CCOCC3)c12)C1CC1,geom_drugs,True,batch2,-3.1863338947296143,0.2534813582897186,4.681502342224121,5.08404541015625,1.0819661617279053,0.9883871078491212,0.9832209348678588,0.8714034557342529,0.5,0.0,2.128591299057007,0.0,0.0014977478422224,7.07793664932251,0.1214474216103553,0.1286000907421112,0.7163236737251282,0.0,0.0,1.0,16.0,2.0,2.0,0.0274000000208616,0.1644468307495117,-3.1863338947296143
CGLQJZGTXNGVBC-UHFFFAOYSA-N,CGLQJZGTXNGVBC,COc1cccc(NC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1,geom_drugs,True,batch2,-5.226210594177246,0.24152572453022,4.1538286209106445,4.500051021575928,0.879162073135376,1.0684157609939575,1.0,0.9970521926879884,0.5416666865348816,1.0,1.907783269882202,0.0,0.0,7.895767688751221,0.4159231781959533,0.0,0.6214600801467896,0.0,0.0,3.0,20.0,3.0,3.0,0.2392857074737548,0.2142807245254516,-5.226210594177246
CGLUEQUBPIFWQM-UHFFFAOYSA-N,CGLUEQUBPIFWQM,CC(C)N(Cc1ccccc1)C(=S)NCCN1CCOCC1,geom_drugs,True,batch2,-4.324564933776856,0.2503606081008911,1.742034673690796,3.0847649574279785,2.5437498092651367,1.1332186460494995,1.0,1.0,0.7272727489471436,0.0,2.194608449935913,0.0,0.0,3.239271879196167,0.0,0.0,0.8503362536430359,0.0,0.0,12.0,28.0,4.0,3.0,0.0,0.1112587079405784,-4.324564933776856
CGQSWYPTWHVRIR-UHFFFAOYSA-N,CGQSWYPTWHVRIR,CC(C)(C)NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,geom_drugs,True,batch2,-6.291255950927734,0.2433337569236755,0.1838526129722595,1.6328966617584229,3.2946643829345703,1.100473165512085,1.0,1.0,0.7083333134651184,1.0,2.018517255783081,0.0,0.0057081505656242,0.6885745525360107,0.9322236776351928,0.0276246778666973,1.0,0.0,0.0,7.0,27.0,5.0,2.0,0.0,0.1286029368638992,-6.291255950927734
CGRAGOYECIKOMO-UHFFFAOYSA-N,CGRAGOYECIKOMO,Cc1ccccc1NC(=S)NCC(c1cccnc1)N(C)C,geom_drugs,True,batch2,-6.26227331161499,0.237735778093338,2.582249879837036,2.058675527572632,2.2002651691436768,1.0778207778930664,1.0,0.9711086750030518,0.5909090638160706,2.0,1.8940856456756592,0.0,0.0144085204228758,5.659492015838623,0.233620598912239,0.1307440996170044,0.0321627222001552,0.0,0.0,7.0,19.0,2.0,3.0,0.0,0.2354966551065445,-6.26227331161499
CGYBRQXAENMNHG-UHFFFAOYSA-N,CGYBRQXAENMNHG,O=C1CN(C(=O)CNCc2ccccc2)c2ccccc2N1,geom_drugs,True,batch2,-5.742424964904785,0.2595671415328979,2.945945501327514,3.859328031539917,1.92365038394928,0.969863772392273,1.0,1.0,0.6363636255264282,0.0,2.2236406803131104,0.0,0.0,5.310793399810791,0.5423133969306946,0.0,0.9432798027992249,0.0,0.0,5.0,22.0,3.0,1.0,0.0143999997526407,0.1373335868120193,-5.742424964904785
CHGVSESNVMZAQB-UHFFFAOYSA-N,CHGVSESNVMZAQB,OC1(c2cccs2)CN(c2ccc(Cl)cc2)C2=[N+]1CCCS2,geom_drugs,True,batch2,-5.681309223175049,0.2684648334980011,3.8670575618743896,2.936431646347046,1.1867778301239014,1.0331182479858398,1.0,0.9070757627487184,0.5454545617103577,1.0,1.9306892156600952,0.0,0.0563785657286644,3.5993146896362305,0.5946692824363708,0.0586713850498199,0.400638997554779,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.1686437129974365,-5.681309223175049
CHHJMBZCFHFPBH-UHFFFAOYSA-O,CHHJMBZCFHFPBH,COc1ccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)cc1OC,geom_drugs,True,batch2,-6.187596797943115,0.2729634940624237,0.9560180306434632,2.204238176345825,3.232023000717163,1.168917536735535,1.0,1.0,0.6666666865348816,0.0,2.153421640396118,0.0,0.0506957210600376,4.671937465667725,0.3539983034133911,0.0871378555893898,0.9367685317993164,0.0,0.0,5.0,22.0,5.0,4.0,0.0,0.4824665486812591,-6.187596797943115
CHKQHKZROSIDHS-UHFFFAOYSA-N,CHKQHKZROSIDHS,COc1ccc(OC)c(NC(=O)C(=S)NC2CCCCC2)c1,geom_drugs,True,batch2,-5.706092357635498,0.2317048162221908,4.484051704406738,5.060922622680664,3.0439975261688232,1.0630537271499634,1.0,0.7716982960700989,0.5454545617103577,2.0,1.8542896509170528,0.0,0.0,5.583313465118408,0.2442585378885269,0.0,0.7151820063591003,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.1926694065332412,-5.706092357635498
CHLYOUYAVJEDKQ-UHFFFAOYSA-O,CHLYOUYAVJEDKQ,Cc1cc(OCC(O)CN2CC[NH+](C)CC2)ccc1C(C)C,geom_drugs,True,batch2,-5.998002529144287,0.2349121123552322,1.9087927341461184,3.5778982639312744,2.4623889923095703,1.146236538887024,1.0,1.0,0.7272727489471436,2.0,1.903989315032959,0.0,0.0103293797001242,5.812429428100586,0.1164214164018631,0.113787904381752,0.3284182250499725,0.0,0.0,9.0,29.0,3.0,2.0,0.0,0.1922950893640518,-5.998002529144287
CHNRGYGZFHEISG-UHFFFAOYSA-N,CHNRGYGZFHEISG,COc1ccc(C(=O)NC(=S)NNC(=O)c2ccco2)cc1,geom_drugs,True,batch2,-4.5308451652526855,0.2617893517017364,1.1858397722244265,0.6646710634231567,2.6787023544311523,0.9569318890571594,1.0,0.6897991895675659,0.7272727489471436,0.0,2.229675531387329,0.0,0.0,3.5814833641052246,0.0,0.0,0.6914744973182678,0.0,0.0,1.0,10.0,6.0,3.0,0.4657142758369446,0.137697622179985,-4.5308451652526855
CHQKHXJPWDSTPY-UHFFFAOYSA-N,CHQKHXJPWDSTPY,NC(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch2,-6.646476268768311,0.2554076313972473,0.8916140198707581,1.7853256464004517,3.0634233951568604,0.9853190183639526,1.0,1.0,0.6818181872367859,1.0,1.929744005203247,0.0,0.0178359765559434,1.098626971244812,0.7774485349655151,0.0537938810884952,1.0,1.0,0.7178853154182434,9.0,27.0,3.0,4.0,0.0160000007599592,0.12079718708992,-6.646476268768311
CHXBKSJNNWCGPM-UHFFFAOYSA-N,CHXBKSJNNWCGPM,COc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3nnnn32)c1,geom_drugs,True,batch2,-4.685267448425293,0.2435374408960342,4.443164825439453,4.708359718322754,1.0254552364349363,1.0204731225967407,0.998416543006897,0.7935730814933777,0.5,1.0,1.7987607717514038,0.0,0.0,2.541562795639038,0.7478826642036438,0.0,1.0,1.0,0.2439368516206741,4.0,13.0,3.0,2.0,0.1947499960660934,0.5657346248626709,-4.685267448425293
CIDGSDYKLAORPA-ZROIWOOFSA-N,CIDGSDYKLAORPA,COc1ccc(N2C(=O)/C(=C/c3cccnc3)NC2=S)cc1,geom_drugs,True,batch2,-5.761686325073242,0.2520928382873535,0.940760612487793,2.674328088760376,2.8375821113586426,0.9553261399269104,1.0,1.0,0.7272727489471436,1.0,2.090932607650757,0.0,0.0,3.402055263519287,0.0,0.0,0.1983720958232879,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.1488785743713379,-5.761686325073242
CIEDSXFMNWPPIM-UHFFFAOYSA-N,CIEDSXFMNWPPIM,COC(=O)c1ccccc1NC(=O)CN1CCc2ccccc2C1,geom_drugs,True,batch2,-5.339742183685303,0.2375988215208053,4.81814432144165,5.342586994171143,3.20563006401062,1.0726882219314575,0.984786093235016,0.9232904314994812,0.4166666567325592,1.0,2.0329010486602783,0.0,1.5550544048892334e-05,8.578916549682617,0.0525508001446723,0.0430633910000324,0.8063780069351196,0.0,0.0,4.0,19.0,1.0,0.0,0.0,0.2278911769390106,-5.339742183685303
CIEKAAMVMFTZSC-UHFFFAOYSA-O,CIEKAAMVMFTZSC,Cc1ccc(NC(=O)CCN2CC[NH+](CCO)CC2)cc1Br,geom_drugs,True,batch2,-5.691361904144287,0.2754449546337127,1.4130525588989258,2.4903032779693604,3.320714235305786,1.1176774501800537,1.0,1.0,0.5909090638160706,2.0,1.6643226146697998,0.0,0.0998368114233017,3.840397357940674,0.3487004041671753,0.1106159389019012,0.412863552570343,0.0,0.0,6.0,22.0,4.0,3.0,0.0,0.1898060888051986,-5.691361904144287
CIELTRCVOPNZFB-UHFFFAOYSA-N,CIELTRCVOPNZFB,C=C1C(C(=O)N2CCN(C)CC2)C1C(=O)N1CCN(C)CC1,geom_drugs,True,batch2,-7.610851287841797,0.2726790606975555,0.0850090309977531,1.6725858449935913,3.370077610015869,1.07360577583313,1.0,1.0,0.7727272510528564,1.0,2.048532247543335,0.0,0.0695786848664283,1.531016826629639,0.5296602845191956,0.1396074444055557,0.8302446007728577,0.0,0.0,6.0,26.0,4.0,4.0,0.0,0.1499489247798919,-7.610851287841797
CIEQGDRRNMOZKC-UHFFFAOYSA-N,CIEQGDRRNMOZKC,O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccccc1,geom_drugs,True,batch2,-6.842523574829102,0.2527535855770111,3.532955884933472,4.466732501983643,3.385083675384521,1.039139747619629,1.0,1.0,0.5909090638160706,0.0,2.1190414428710938,0.0,0.0,7.239426612854004,0.0,0.0,0.248737096786499,0.0,0.0,8.0,26.0,1.0,0.0,0.0,0.1449549794197082,-6.842523574829102
CIEQXPVGNWIUSP-UHFFFAOYSA-N,CIEQXPVGNWIUSP,OC(COC(c1ccccc1)c1ccccc1)CN1CCOCC1,geom_drugs,True,batch2,-4.740088939666748,0.2242905646562576,4.424646854400635,4.280792713165283,0.7870595455169678,1.1432257890701294,0.9013687372207642,0.8454599976539612,0.4166666567325592,1.0,1.84585440158844,0.0,0.0192545391619205,5.976508617401123,0.6216557621955872,0.1322900205850601,0.8985912799835205,0.0,0.0,8.0,16.0,1.0,4.0,0.0,0.106494516134262,-4.740088939666748
CIESUIOXXQYVKY-UHFFFAOYSA-N,CIESUIOXXQYVKY,COc1cc(-c2[nH]ncc2CN2CCSCC2)cc(OC)c1OC,geom_drugs,True,batch2,-3.578008890151977,0.2785990238189697,4.805567741394043,5.655460357666016,3.108615636825561,1.135741949081421,1.0,0.7757669687271118,0.4166666567325592,0.0,2.22249698638916,0.0,0.0627986565232276,2.8585031032562256,0.0727539137005806,0.1293130069971084,1.0,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1008400544524192,-3.578008890151977
CIFIQJIGRXQZDP-KGENOOAVSA-N,CIFIQJIGRXQZDP,COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.157318115234375,0.311847984790802,1.8234492540359497,0.7907366156578064,2.323584079742432,1.157017946243286,1.0,1.0,0.6666666865348816,0.0,2.276336669921875,0.0,0.1369897574186325,3.612207174301148,0.8554425239562988,0.1429342627525329,0.3229624330997467,0.0,0.0,10.0,26.0,4.0,2.0,0.0,0.1409255713224411,-5.157318115234375
CIKLPZZOYFLLRA-UHFFFAOYSA-N,CIKLPZZOYFLLRA,CC1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1,geom_drugs,True,batch2,-6.557997226715088,0.2776406705379486,0.2779371738433838,1.6567683219909668,3.347454309463501,1.0584086179733276,1.0,1.0,0.6818181872367859,0.0,2.2404463291168213,0.0,0.0572571568191051,3.1801021099090576,0.2462718933820724,0.1145256534218788,0.2524887025356293,0.0,0.0,12.0,29.0,2.0,2.0,0.0,0.1246611028909683,-6.557997226715088
CIKUIMKRJSJDRZ-OVCLIPMQSA-N,CIKUIMKRJSJDRZ,Cc1cc(N/N=C/c2ccncc2)c([N+](=O)[O-])cc1[N+](=O)[O-],geom_drugs,True,batch2,-5.67479133605957,0.2996250689029693,0.3562662005424499,2.08624005317688,3.203749656677246,0.9030824303627014,1.0,0.8413913249969482,0.7272727489471436,0.0,2.2274258136749268,0.0,0.0525630488991737,3.14597487449646,0.4996762871742248,0.0526014193892478,1.0,0.0,0.0,4.0,14.0,6.0,0.0,0.7062222361564636,0.2936966121196747,-5.67479133605957
CIPLAOCVPWWWNA-CAOOACKPSA-N,CIPLAOCVPWWWNA,S=C(N/N=C/c1ccc2c(c1)OCO2)NC1CC2CCC1C2,geom_drugs,True,batch2,-5.003384590148926,0.2552794814109802,1.201208472251892,1.4602108001708984,2.4995338916778564,1.00441575050354,1.0,0.94516521692276,0.6363636255264282,0.0,2.3406667709350586,0.0,0.0,7.3312249183654785,0.6339317560195923,0.0,0.2459916174411773,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1733937561511993,-5.003384590148926
CIQMFYPWWZKZRP-UHFFFAOYSA-N,CIQMFYPWWZKZRP,COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c[nH]1,geom_drugs,True,batch2,-5.4528656005859375,0.2680794298648834,0.5294580459594727,1.7901759147644043,3.344612598419189,1.079627275466919,1.0,0.9970521926879884,0.6666666865348816,0.0,2.244666576385498,0.0,0.0374993123114109,4.139230728149414,0.8004276752471924,0.0467521958053112,0.5063266754150391,0.0,0.0,3.0,20.0,5.0,3.0,0.2703571319580078,0.1654047071933746,-5.4528656005859375
CIVGVODNLUBRQU-UHFFFAOYSA-N,CIVGVODNLUBRQU,Cc1ccc(S(=O)(=O)NCCCNc2ccc([N+](=O)[O-])cc2)cc1,geom_drugs,True,batch2,-5.124583721160889,0.2408840060234069,2.6609532833099365,3.8952713012695312,3.2627716064453125,1.093935489654541,1.0,0.8973469734191895,0.5416666865348816,1.0,2.011729001998902,0.0,0.0,9.51539707183838,0.0,0.0,0.0561013966798782,0.0,0.0,11.0,18.0,3.0,0.0,0.295285701751709,0.1775621622800827,-5.124583721160889
CIVJKCJNCZQMEZ-UHFFFAOYSA-N,CIVJKCJNCZQMEZ,CC(=O)N1CCc2cc(C(=O)CN3CCC(C)CC3)ccc21,geom_drugs,True,batch2,-6.233250617980957,0.2887773513793945,3.2891714572906494,2.07924222946167,1.8205187320709229,1.051125407218933,1.0,1.0,0.5909090638160706,1.0,2.0994222164154053,0.0,0.1035668030381202,3.873316764831543,0.8327664136886597,0.1159960031509399,1.0,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.1532505303621292,-6.233250617980957
CIXDNQPUJJKMFS-UHFFFAOYSA-N,CIXDNQPUJJKMFS,COc1cc(CN2C(=S)NC(C)(C)CC2(C)O)cc(OC)c1,geom_drugs,True,batch2,-5.324331283569336,0.241143599152565,3.9641270637512207,4.9276533126831055,1.7619822025299072,1.082064509391785,1.0,0.9751774072647096,0.5909090638160706,1.0,2.099738597869873,0.0,0.0,4.739771842956543,0.0,0.0,0.2308425307273864,0.0,0.0,10.0,21.0,3.0,3.0,0.0,0.5537572503089905,-5.324331283569336
CIYMYVMHWSYLLO-UHFFFAOYSA-N,CIYMYVMHWSYLLO,CN1CCC=C(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)C1,geom_drugs,True,batch2,-3.4115052223205566,0.1610344350337982,5.214774131774902,5.069586753845215,0.8483567237854004,1.095139741897583,0.6694557666778564,0.6079601049423218,0.3333333432674408,1.0,2.026991844177246,0.0,0.0062435241416096,6.369868755340576,0.0383997298777103,0.1539624631404876,0.2187491506338119,0.0,0.0,2.0,10.0,1.0,0.0,0.0,0.426947683095932,-3.4115052223205566
CJBMJRZOKRFJSF-UHFFFAOYSA-N,CJBMJRZOKRFJSF,Cn1c(CN2CCN(CCO)CC2)c(C#N)c2ccccc21,geom_drugs,True,batch2,-4.922241687774658,0.3002433180809021,3.1413686275482178,3.1974806785583496,1.261069893836975,1.0339211225509644,1.0,1.0,0.5909090638160706,1.0,1.887005090713501,0.0,0.1271029710769653,3.4110727310180664,0.4346378743648529,0.1285265535116195,0.8011826276779175,1.0,0.9493969678878784,10.0,25.0,4.0,3.0,0.0,0.2143685817718505,-4.922241687774658
CJDRUOGAGYHKKD-FYGXBCQKSA-N,CJDRUOGAGYHKKD,CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2C5O)N3[C@@H]1O,geom_drugs,True,batch2,-5.871448516845703,0.2944276332855224,4.226650238037109,4.508379459381104,1.220251202583313,1.0969462394714355,1.0,1.0,0.625,2.0,1.738296389579773,0.0,0.1413340717554092,2.857248544692993,0.6963907480239868,0.1455465704202652,1.0,1.0,0.5228225588798523,9.0,26.0,2.0,3.0,0.0,0.118993230164051,-5.871448516845703
CJDRUOGAGYHKKD-IMRLRPOPSA-N,CJDRUOGAGYHKKD,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3[C@@H]1O,geom_drugs,True,batch2,-5.871448516845703,0.2943871617317199,4.226650238037109,4.508379459381104,1.220251202583313,1.0992114543914795,1.0,1.0,0.625,2.0,1.738296389579773,0.0,0.1413340717554092,2.857248544692993,0.6963907480239868,0.1455465704202652,1.0,1.0,0.5228225588798523,9.0,26.0,2.0,3.0,0.0,0.118993230164051,-5.871448516845703
CJDRUOGAGYHKKD-RQBLFBSQSA-N,CJDRUOGAGYHKKD,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O,geom_drugs,True,batch2,-5.871448516845703,0.2943957149982452,4.226650238037109,4.508379459381104,1.220251202583313,1.0987240076065063,1.0,1.0,0.625,2.0,1.738296389579773,0.0,0.1413340717554092,2.857248544692993,0.6963907480239868,0.1455465704202652,1.0,1.0,0.5228225588798523,9.0,26.0,2.0,3.0,0.0,0.118993230164051,-5.871448516845703
CJDRUOGAGYHKKD-UHFFFAOYSA-N,CJDRUOGAGYHKKD,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O,geom_drugs,True,batch2,-5.730649948120117,0.295320987701416,4.198200225830078,4.444671630859375,1.1714320182800293,1.0980931520462036,1.0,1.0,0.625,2.0,1.786365032196045,0.0,0.1433653533458709,2.8940227031707764,0.6784192323684692,0.1467604637145996,1.0,0.0,0.0,7.0,26.0,2.0,3.0,0.0,0.1214797496795654,-5.730649948120117
CJFZFJAKMPPPFA-UHFFFAOYSA-N,CJFZFJAKMPPPFA,COc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1,geom_drugs,True,batch2,-5.9563069343566895,0.2405804544687271,2.649374485015869,3.552024602890014,1.8815335035324097,0.9244731068611144,1.0,0.6938678622245789,0.5909090638160706,3.0,1.7937190532684326,0.0,0.0029057059437036,6.538027286529541,0.1526943743228912,0.0471004843711853,0.401692271232605,1.0,0.999744176864624,6.0,12.0,5.0,3.0,0.6277499794960022,0.1328139752149582,-5.9563069343566895
CJGAHDGWPONGMN-UHFFFAOYSA-N,CJGAHDGWPONGMN,Cc1ccc(Cl)cc1NC(=S)N(Cc1cccs1)C1CCCC1,geom_drugs,True,batch2,-5.645028591156006,0.2392398715019226,4.014100551605225,4.077701091766357,1.070748209953308,1.1521720886230469,0.996046245098114,0.6719930768013,0.47826087474823,1.0,1.976529002189636,0.0,0.0,3.837978363037109,0.3660995364189148,0.0,1.0,0.0,0.0,6.0,13.0,2.0,2.0,0.0,0.1832278221845626,-5.645028591156006
CJGGBILLAFMHNS-UHFFFAOYSA-O,CJGGBILLAFMHNS,OC(COc1ccccc1)CN1C2=NCCC[NH+]2c2ccccc21,geom_drugs,True,batch2,-6.457588195800781,0.2420378029346466,3.762582540512085,3.929548740386963,1.1687971353530884,1.0828100442886353,1.0,0.949233889579773,0.5,2.0,1.734996318817139,0.0,0.0242496374994516,4.885136127471924,0.5765030384063721,0.0493196584284305,0.832900881767273,1.0,0.7284159064292908,5.0,20.0,3.0,1.0,0.0,0.2109445184469223,-6.457588195800781
CJHKLIXWKCUJHP-UHFFFAOYSA-N,CJHKLIXWKCUJHP,CN1C(=O)C2(NC(=O)c3ccccc3N2C)c2ccccc21,geom_drugs,True,batch2,-7.051476001739502,0.2073822319507599,2.1290409564971924,1.5054439306259155,2.2156853675842285,0.9315555691719056,1.0,1.0,0.8636363744735718,6.0,1.9479340314865112,0.0,0.0,2.6329832077026367,0.5136888027191162,0.0,0.5605354905128479,1.0,0.9977990984916688,11.0,21.0,5.0,3.0,0.0,0.3560583591461181,-7.051476001739502
CJHSQMBDTOUFKU-UHFFFAOYSA-N,CJHSQMBDTOUFKU,CC(C)CCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch2,-5.284961700439453,0.2677947282791137,2.706618309020996,3.498775720596313,1.7720115184783936,1.0243728160858154,1.0,0.7457547783851624,0.6818181872367859,0.0,2.1789333820343018,0.0,0.0314202457666397,2.061678409576416,0.304562360048294,0.0434406884014606,0.7704647779464722,0.0,0.0,7.0,14.0,7.0,2.0,0.2653333246707916,0.1643088310956955,-5.284961700439453
CJIZCXLRPUKRBJ-UHFFFAOYSA-N,CJIZCXLRPUKRBJ,COC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1,geom_drugs,True,batch2,-6.131444454193115,0.2423142045736313,2.4742605686187744,3.559659004211426,2.681299924850464,1.025261640548706,1.0,0.94516521692276,0.6363636255264282,2.0,1.8020038604736328,0.0,0.0193764884024858,1.338120698928833,0.8142126798629761,0.0460952073335647,0.8671290278434753,0.0,0.0,5.0,17.0,4.0,3.0,0.2739999890327453,0.3456352651119232,-6.131444454193115
CJKSMIXGEGEQGJ-UHFFFAOYSA-N,CJKSMIXGEGEQGJ,Cc1ccc(C2C(C(N)=S)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1,geom_drugs,True,batch2,-4.90168571472168,0.2188546657562255,4.605627536773682,5.193286895751953,1.3745447397232056,1.1323297023773191,0.8714034557342529,0.8714034557342529,0.375,0.0,2.286882162094116,0.0,0.0014122604625299,7.098610877990723,0.0,0.1262331306934356,0.3064252436161041,0.0,0.0,1.0,17.0,0.0,1.0,0.0,0.2123953849077224,-4.90168571472168
CJLHZQGCGMYBNT-UHFFFAOYSA-N,CJLHZQGCGMYBNT,COc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1OC,geom_drugs,True,batch2,-5.534519195556641,0.2419735640287399,3.794156312942505,4.562101364135742,2.677520513534546,1.0558853149414062,1.0,0.8973469734191895,0.5652173757553101,1.0,1.898884654045105,0.0,0.0,4.666937351226807,0.226357489824295,0.0,0.4905912578105926,0.0,0.0,6.0,18.0,4.0,2.0,0.0,0.1675362586975097,-5.534519195556641
CJMADAJQMPNXQR-UHFFFAOYSA-N,CJMADAJQMPNXQR,CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,geom_drugs,True,batch2,-5.649155616760254,0.254024863243103,2.327305793762207,3.5585179328918457,3.163545846939087,1.019240140914917,1.0,1.0,0.6818181872367859,0.0,2.1973748207092285,0.0,0.0,7.727786064147949,0.0,0.0,1.0,0.0,0.0,12.0,22.0,4.0,1.0,0.2641904652118683,0.1729311347007751,-5.649155616760254
CJMPKOBKQIVARG-CPNJWEJPSA-N,CJMPKOBKQIVARG,C=CCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1OC,geom_drugs,True,batch2,-4.856221675872803,0.2378827929496765,0.7205827832221985,1.0655030012130735,2.78887152671814,1.1460357904434204,1.0,0.8454599976539612,0.5,2.0,1.8327293395996087,0.0,0.0169280376285314,5.235747337341309,0.0,0.0954101979732513,0.161754235625267,0.0,0.0,2.0,16.0,3.0,1.0,0.0263333339244127,0.1377376466989517,-4.856221675872803
CJMRQBGPUKCMHJ-UHFFFAOYSA-N,CJMRQBGPUKCMHJ,O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1CCc1ccccc1,geom_drugs,True,batch2,-5.978992938995361,0.241848811507225,0.9094731211662292,0.9838470816612244,3.086647272109986,1.0590968132019043,1.0,1.0,0.6521739363670349,1.0,1.8012927770614624,0.0,0.0,1.9156588315963743,0.2770969271659851,0.0,0.8295923471450806,0.0,0.0,8.0,19.0,4.0,2.0,0.0,0.129016026854515,-5.978992938995361
CJMWJEAXXMAONJ-UHFFFAOYSA-N,CJMWJEAXXMAONJ,CN1C(=O)CC(N2CCC(c3nc4ccccc4s3)CC2)C1=O,geom_drugs,True,batch2,-6.314895153045654,0.2620167136192322,1.9431015253067017,3.413380146026612,2.2848896980285645,1.0409175157546997,1.0,1.0,0.6521739363670349,0.0,2.3470687866210938,0.0,0.0207938086241483,5.295248508453369,0.0,0.1246262565255165,0.6496182084083557,0.0,0.0,1.0,22.0,2.0,0.0,0.0,0.1394881159067154,-6.314895153045654
CJNLYKHDVGHATF-UHFFFAOYSA-N,CJNLYKHDVGHATF,CC(C)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,geom_drugs,True,batch2,-5.193335056304932,0.2546264231204986,3.314518451690674,4.480964660644531,2.149871826171875,1.081433653831482,1.0,0.8973469734191895,0.5652173757553101,1.0,1.8098008632659912,0.0,0.0299272555857896,4.964616775512695,0.0,0.1303711086511612,0.7302893996238708,0.0,0.0,3.0,18.0,4.0,3.0,0.0003333333297632,0.1690355241298675,-5.193335056304932
CJNQRSYYHLQVEF-UHFFFAOYSA-N,CJNQRSYYHLQVEF,COc1ccc(OC)c(NC(=S)NCCCN2CCOCC2)c1,geom_drugs,True,batch2,-4.984330177307129,0.2577790915966034,1.6043516397476196,2.900137424468994,2.4625320434570312,1.1311254501342771,1.0,1.0,0.739130437374115,1.0,2.077677965164185,0.0,0.0386670269072055,1.1499841213226318,0.8425586819648743,0.1105677559971809,1.0,0.0,0.0,11.0,26.0,5.0,5.0,0.0,0.1675567775964737,-4.984330177307129
CJOFXWAVKWHTFT-UHFFFAOYSA-N,CJOFXWAVKWHTFT,COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch2,-4.782312393188477,0.2568343579769134,2.870532751083374,4.02499532699585,2.286609649658203,1.033548355102539,1.0,0.9455856084823608,0.6363636255264282,1.0,2.0016584396362305,0.0,0.0305897779762744,4.719850540161133,0.2420659810304641,0.1089947372674942,0.9762904644012452,0.0,0.0,2.0,16.0,2.0,2.0,0.0,0.1514633744955063,-4.782312393188477
CJOFXWAVKWHTFT-XSFVSMFZSA-O,CJOFXWAVKWHTFT,COCCCC/C(=N\OCC[NH3+])c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch2,-4.782312393188477,0.2567505836486816,2.870532751083374,4.02499532699585,2.286609649658203,1.0349820852279663,1.0,0.9455856084823608,0.6363636255264282,1.0,2.0016584396362305,0.0,0.0305897779762744,4.719850540161133,0.2420659810304641,0.1089947372674942,0.9762904644012452,0.0,0.0,2.0,16.0,2.0,2.0,0.0,0.1514633744955063,-4.782312393188477
CJONOVRLBIHLIM-UHFFFAOYSA-N,CJONOVRLBIHLIM,CC1(C)Nc2ccccc2C(=O)N1NS(=O)(=O)c1ccccc1,geom_drugs,True,batch2,-5.492796421051025,0.2334343641996383,0.3480183482170105,1.6506727933883667,3.1164305210113525,1.0276702642440796,1.0,1.0,0.8260869383811951,2.0,1.8325107097625728,0.0,0.0,1.2882297039031982,0.7651095986366272,0.0,1.0,1.0,0.6319094300270081,11.0,20.0,6.0,1.0,0.3084999918937683,0.4201456904411316,-5.492796421051025
CJOWVGDYVAIVBQ-UHFFFAOYSA-O,CJOWVGDYVAIVBQ,C[NH+](C)CCCN(C(=O)c1ccco1)c1nc2c(F)cccc2s1,geom_drugs,True,batch2,-5.091845512390137,0.251116394996643,4.246293067932129,4.68468189239502,1.1948825120925903,1.0833548307418823,1.0,0.7445386648178101,0.5416666865348816,0.0,2.3624985218048096,0.0,8.940029147197492e-06,9.19403076171875,0.0,0.1423133462667465,0.3753469884395599,0.0,0.0,3.0,13.0,3.0,0.0,0.0,0.2086730152368545,-5.091845512390137
CJPCMJVZJRKGGB-UHFFFAOYSA-N,CJPCMJVZJRKGGB,CC(=O)NCC(=O)NNC1CC(=O)N(c2cccc(Cl)c2)C1=O,geom_drugs,True,batch2,-7.978772640228271,0.2348289936780929,2.1442792415618896,2.038097381591797,3.161413192749023,1.009347677230835,1.0,1.0,0.695652186870575,2.0,1.7933862209320068,0.0,0.0,4.833138942718506,0.6196691393852234,0.0,0.4720237851142883,0.0,0.0,3.0,18.0,5.0,1.0,0.4959374964237213,0.213206261396408,-7.978772640228271
CJPFOTNAEMUSQY-UHFFFAOYSA-N,CJPFOTNAEMUSQY,S=C(NCCc1ccccc1)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch2,-4.562026023864746,0.2399159073829651,4.54494047164917,5.470482349395752,3.157475709915161,1.1452903747558594,0.9985835552215576,0.8235852122306824,0.4166666567325592,1.0,1.949328899383545,0.0,0.0,5.608774185180664,0.2367482036352157,0.0,0.9184606075286864,0.0,0.0,2.0,17.0,1.0,1.0,0.0,0.2496997863054275,-4.562026023864746
CJUMSMMWZFHYSW-UHFFFAOYSA-N,CJUMSMMWZFHYSW,CCN(CC)CCCOC(=O)C1(c2ccccc2)CCCC1,geom_drugs,True,batch2,-5.667249202728272,0.2779149115085602,0.4457627832889557,1.6609429121017456,3.352461338043213,1.129605770111084,1.0,1.0,0.7727272510528564,0.0,2.3138632774353027,0.0,0.0611603632569313,2.316828489303589,0.5745876431465149,0.07432871311903,1.0,0.0,0.0,15.0,32.0,3.0,2.0,0.0,0.1348953694105148,-5.667249202728272
CJVBJJZJIGTCKJ-UHFFFAOYSA-N,CJVBJJZJIGTCKJ,O=C(NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch2,-5.807456016540527,0.2534982562065124,1.4075218439102173,2.5692410469055176,2.662013530731201,0.9792401194572448,1.0,0.9305870532989502,0.695652186870575,1.0,1.9887800216674805,0.0,0.0118081998080015,3.278583526611328,0.736125111579895,0.0118264434859156,0.5621238946914673,0.0,0.0,4.0,15.0,4.0,0.0,0.0,0.1799452155828476,-5.807456016540527
CJWMBOGVBOVVMS-UHFFFAOYSA-N,CJWMBOGVBOVVMS,CN1CCC(=NNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,geom_drugs,True,batch2,-5.557862281799316,0.2128070592880249,4.251151084899902,2.785727262496948,0.713359534740448,1.0467383861541748,0.9207531213760376,0.8073705434799194,0.4347825944423675,2.0,1.6779381036758425,0.0,0.0005505997105501,7.90273904800415,0.976864218711853,0.1386830508708953,0.6715373992919922,1.0,0.4185188710689544,10.0,14.0,1.0,0.0,0.0371666662395,0.1144549399614334,-5.557862281799316
CJXLVJDKLNNNIU-UHFFFAOYSA-N,CJXLVJDKLNNNIU,CN(C)c1ccc(C(=O)NCCCSc2ccccc2)cc1,geom_drugs,True,batch2,-5.237391471862793,0.2411400973796844,4.25502872467041,4.734632015228272,2.13750958442688,1.0822079181671145,1.0,0.9232904314994812,0.5,1.0,1.9930819272994995,0.0,0.0,5.077806949615479,0.1724636107683181,0.0,0.6341754198074341,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.1610600650310516,-5.237391471862793
CJYFVJFHTCQQSE-BQYQJAHWSA-N,CJYFVJFHTCQQSE,CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/N(C)C)CC1,geom_drugs,True,batch2,-4.0901594161987305,0.2502521872520447,4.117326259613037,5.061810493469238,3.001772165298462,1.1481003761291504,1.0,0.8276538848876953,0.4583333432674408,0.0,2.2336690425872803,0.0,0.0,5.404597282409668,0.3081984519958496,0.0,0.7434259653091431,0.0,0.0,3.0,19.0,3.0,1.0,0.2234375029802322,0.1456299722194671,-4.0901594161987305
CJYUHGVORHXDDH-UHFFFAOYSA-N,CJYUHGVORHXDDH,COC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1,geom_drugs,True,batch2,-5.522570610046387,0.2745008766651153,0.9744890332221984,2.372287034988404,2.714357852935791,1.0519856214523315,1.0,1.0,0.6818181872367859,1.0,2.0334267616271973,0.0,0.0719239115715026,2.7172446250915527,0.7999630570411682,0.0762389078736305,1.0,0.0,0.0,8.0,21.0,3.0,3.0,0.0419999994337558,0.1463174223899841,-5.522570610046387
CKBUUYNZCZQIKU-UHFFFAOYSA-N,CKBUUYNZCZQIKU,O=C(Nc1ccc(Cl)cc1)OC(CN1CCCCC1)C(F)(F)F,geom_drugs,True,batch2,-5.649430751800537,0.2631665766239166,0.6539294123649597,1.6752185821533203,3.202183485031128,1.037792086601257,1.0,0.9974725842475892,0.695652186870575,0.0,2.318760633468628,0.0,0.0229771621525287,1.4440706968307495,0.5570535063743591,0.0496661029756069,0.2040712535381317,0.0,0.0,9.0,19.0,4.0,2.0,0.0,0.1715072989463806,-5.649430751800537
CKDRIMCQYYURDN-UHFFFAOYSA-N,CKDRIMCQYYURDN,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2Cl)CC1,geom_drugs,True,batch2,-5.993260383605957,0.2432646602392196,4.372125148773193,5.21135950088501,2.70792007446289,1.159885287284851,1.0,0.953302562236786,0.5,2.0,1.80767285823822,0.0,0.0290577504783868,4.240545272827148,0.0,0.0761813074350357,0.2353236973285675,0.0,0.0,6.0,22.0,4.0,2.0,0.1185555532574653,0.1487413048744201,-5.993260383605957
CKDSNYBMKOKIRU-UHFFFAOYSA-N,CKDSNYBMKOKIRU,O=C(NCCNc1ccccc1[N+](=O)[O-])c1ccccc1F,geom_drugs,True,batch2,-5.469300270080566,0.2664903402328491,3.171383857727051,4.078526973724365,2.579272747039795,0.9351111054420472,1.0,0.9220743179321288,0.5909090638160706,0.0,2.3199265003204346,0.0,0.0,7.502617835998535,0.2454405575990677,0.0,0.3053495585918426,0.0,0.0,5.0,18.0,3.0,2.0,0.2022500038146972,0.1575942188501358,-5.469300270080566
CKEIFXSNZGOKPW-UHFFFAOYSA-N,CKEIFXSNZGOKPW,CCC1C(=NO)C(CC)C(c2ccccc2)NC1c1ccccc1,geom_drugs,True,batch2,-5.396620750427246,0.2529018521308899,4.086167335510254,4.233543395996094,0.8897412419319153,1.158078908920288,1.0,1.0,0.5,1.0,1.8573344945907595,0.0,0.0282322652637958,5.076083660125732,0.2642167806625366,0.1361197531223297,0.6746097207069397,0.0,0.0,9.0,24.0,1.0,1.0,0.0,0.1084744185209274,-5.396620750427246
CKEVQJNBTZDXDZ-UHFFFAOYSA-N,CKEVQJNBTZDXDZ,O=C(c1cccnc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,-5.565305709838867,0.3085235059261322,3.46549391746521,4.424818992614746,2.673248529434204,1.0494049787521362,1.0,1.0,0.625,0.0,2.166644811630249,0.0,0.1250558346509933,3.0807676315307617,0.6072575449943542,0.1255010813474655,1.0,0.0,0.0,3.0,24.0,3.0,3.0,0.0,0.1289620250463485,-5.565305709838867
CKFPJEAXCARGJQ-UHFFFAOYSA-N,CKFPJEAXCARGJQ,CSc1ccc(CN2CCN(C3CCCC3)C(CCO)C2)cc1,geom_drugs,True,batch2,-6.472440719604492,0.2746444344520569,2.283493995666504,3.6588034629821777,2.8311479091644287,1.192229390144348,1.0,1.0,0.6521739363670349,1.0,1.8380496501922607,0.0,0.0768044516444206,4.631779670715332,0.4496810436248779,0.1282217055559158,1.0,0.0,0.0,4.0,26.0,2.0,0.0,0.0,0.1269857734441757,-6.472440719604492
CKFRQCMJSIAWOM-UHFFFAOYSA-O,CKFRQCMJSIAWOM,OCCN1CC[NH+](CC(O)COCCOc2ccc(Br)cc2)CC1,geom_drugs,True,batch2,-5.184647560119629,0.289875715970993,4.567785739898682,5.246376514434815,2.73346209526062,1.2223656177520752,1.0,0.9792460799217224,0.4583333432674408,1.0,1.7143625020980835,0.0,0.1107537150382995,2.4528939723968506,0.7377278804779053,0.1273387521505355,1.0,0.0,0.0,6.0,22.0,3.0,4.0,0.0549999997019767,0.2060300856828689,-5.184647560119629
CKGPAOLBXWGICA-LDADJPATSA-N,CKGPAOLBXWGICA,COc1ccc(NC(=O)O/N=C/c2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch2,-5.242891788482666,0.2430045455694198,4.310643196105957,4.660095691680908,3.1430821418762207,1.0421504974365234,1.0,0.949233889579773,0.52173912525177,1.0,2.0297961235046387,0.0,0.000908063375391,6.7910237312316895,0.1320450901985168,0.045630183070898,0.2362795174121856,0.0,0.0,4.0,20.0,3.0,1.0,0.0263333339244127,0.2551629543304443,-5.242891788482666
CKJURQPLBQMSJF-UHFFFAOYSA-O,CKJURQPLBQMSJF,Cc1cccc(C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c1,geom_drugs,True,batch2,-6.055912017822266,0.300912857055664,1.8300676345825195,2.0046398639678955,3.023651599884033,1.1106235980987549,1.0,1.0,0.695652186870575,0.0,2.396437168121338,0.0,0.1117861717939376,2.474170684814453,0.9350282549858092,0.1275227665901184,1.0,1.0,0.7077995538711548,10.0,27.0,3.0,2.0,0.0,0.1440384984016418,-6.055912017822266
CKKFILVPGNKZMM-UHFFFAOYSA-N,CKKFILVPGNKZMM,COc1cccc(N2CCN(C(=S)Nc3ccccc3)CC2)c1,geom_drugs,True,batch2,-5.82266902923584,0.2410852760076522,2.015464305877685,3.3641510009765625,3.220308542251587,1.0845017433166504,1.0,1.0,0.695652186870575,1.0,2.053340673446656,0.0,0.0,4.760551452636719,0.2456997781991958,0.0,0.6917470097541809,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.2232000976800918,-5.82266902923584
CKKIENQBJWELKK-UHFFFAOYSA-N,CKKIENQBJWELKK,Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1C,geom_drugs,True,batch2,-5.2871994972229,0.2417352348566055,3.5065975189208984,4.526861667633057,2.036555290222168,1.062193512916565,1.0,0.9711086750030518,0.52173912525177,1.0,1.90972912311554,0.0,0.0,4.003335952758789,0.4177859127521515,0.0,0.3704452216625213,0.0,0.0,8.0,19.0,2.0,1.0,0.0,0.1402967125177383,-5.2871994972229
CKKLZEFQXNNZED-LJQANCHMSA-N,CKKLZEFQXNNZED,CCCCCCCN1CCC(=O)N([C@H](CO)c2ccccc2)CC1,geom_drugs,True,batch2,-5.50822114944458,0.2478604763746261,3.5999574661254883,4.654392719268799,2.2988922595977783,1.231827974319458,1.0,1.0,0.5833333134651184,1.0,1.8787000179290767,0.0,0.017405342310667,2.841695785522461,0.0,0.035946074873209,1.0,0.0,0.0,10.0,35.0,2.0,1.0,0.0,0.2614839076995849,-5.50822114944458
CKLLQGPXGIKQDN-UHFFFAOYSA-N,CKLLQGPXGIKQDN,N/C(=N\OC(=O)CCCC(=O)O)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,-4.633986473083496,0.2508062422275543,3.7835617065429688,5.139925003051758,2.3666014671325684,0.9657634496688844,1.0,0.6719930768013,0.5652173757553101,1.0,1.8244976997375488,0.0,0.0012796119553968,6.272639274597168,0.0,0.0271121487021446,0.1614231169223785,0.0,0.0,8.0,13.0,6.0,4.0,0.7838571667671204,0.2520441710948944,-4.633986473083496
CKNSYPMYJIIGLO-UHFFFAOYSA-N,CKNSYPMYJIIGLO,CCCC(=O)Nc1ccc(-c2csc(NNC(C)=O)n2)cc1,geom_drugs,True,batch2,-6.174795150756836,0.262526661157608,1.205461859703064,2.3242299556732178,3.1661763191223145,1.020186424255371,1.0,0.9192217588424684,0.6363636255264282,2.0,1.8010146617889404,0.0,0.0634938701987266,4.750622272491455,0.467075765132904,0.1158215627074241,0.6897426843643188,0.0,0.0,5.0,17.0,3.0,1.0,0.1926666647195816,0.1339568495750427,-6.174795150756836
CKOHDAKTFUNGGJ-KZZPEHCYSA-N,CKOHDAKTFUNGGJ,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCC(C)C)[C@H]3CC12,geom_drugs,True,batch2,-6.25670862197876,0.2640028893947601,2.5823240280151367,3.742536783218384,2.4086694717407227,1.1325877904891968,1.0,1.0,0.7272727489471436,1.0,2.086665391921997,0.0,0.0525263473391532,4.688082218170166,0.3993930220603943,0.091369517147541,1.0,0.0,0.0,14.0,35.0,1.0,2.0,0.0,0.155022844672203,-6.25670862197876
CKOQMISYMJEEDT-UHFFFAOYSA-N,CKOQMISYMJEEDT,CCOC(=O)CNc1nc(Cl)nc(Nc2ccc(C)cc2)n1,geom_drugs,True,batch2,-5.13105058670044,0.2464688569307327,3.688663244247437,4.901181697845459,2.735943555831909,0.9930609464645386,1.0,0.8454599976539612,0.5454545617103577,1.0,1.8541724681854248,0.0,2.7948301067226566e-05,8.35809326171875,0.0,0.0432600267231464,0.7485623955726624,0.0,0.0,3.0,16.0,3.0,1.0,0.2073571383953094,0.1350202858448028,-5.13105058670044
CKQIOEBVWGELGN-UHFFFAOYSA-N,CKQIOEBVWGELGN,CCN(CC)CCCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O,geom_drugs,True,batch2,-5.826000213623047,0.2681494951248169,2.8024919033050537,3.4398176670074463,1.7877047061920166,1.1693763732910156,1.0,1.0,0.7083333134651184,1.0,2.028301477432251,0.0,0.062223982065916,3.608104467391968,0.0,0.1297390311956405,0.3137226104736328,0.0,0.0,10.0,26.0,4.0,2.0,0.0,0.2005450129508972,-5.826000213623047
CKRMQYHBRMOFPX-UHFFFAOYSA-N,CKRMQYHBRMOFPX,Cc1cccc(CN2CCN(C(=S)Nc3ccccc3)CC2)c1,geom_drugs,True,batch2,-5.4853715896606445,0.2958969175815582,4.174123764038086,2.6505844593048096,0.1987584680318832,1.117275953292847,1.0,1.0,0.52173912525177,1.0,1.928935408592224,0.0,0.1230526715517044,2.994161605834961,0.4498349130153656,0.124363012611866,0.5144163966178894,0.0,0.0,8.0,24.0,1.0,3.0,0.0,0.2031899839639663,-5.4853715896606445
CKXMFNMWIIFQLD-MHWRWJLKSA-N,CKXMFNMWIIFQLD,Cc1ccc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)o1,geom_drugs,True,batch2,-4.249372959136963,0.2340536713600158,4.253158092498779,4.7891459465026855,1.2777997255325315,1.1148960590362549,0.9740044474601746,0.59416264295578,0.5,1.0,1.920691728591919,0.0,0.0,9.343668937683104,0.215880662202835,0.0,0.7139872908592224,0.0,0.0,5.0,10.0,4.0,2.0,0.2565714418888092,0.275502860546112,-4.249372959136963
CKYDUMAKNUMGNZ-UHFFFAOYSA-N,CKYDUMAKNUMGNZ,Cc1cccc(NC(=S)NC2CC3CCCC(C2)N3CC(C)C)c1,geom_drugs,True,batch2,-5.10752010345459,0.2518414258956909,1.4834290742874146,2.933416843414306,2.9256813526153564,1.2358423471450806,1.0,0.9192217588424684,0.5416666865348816,0.0,2.270123243331909,0.0,0.004036343190819,5.935034275054932,0.0,0.0523833855986595,0.8386375308036804,0.0,0.0,3.0,16.0,2.0,2.0,0.0,0.2319072782993316,-5.10752010345459
CKZCWPIAIASRSW-UHFFFAOYSA-N,CKZCWPIAIASRSW,Cc1ccccc1-n1c(=O)cc(NCC2CCCO2)[nH]c1=O,geom_drugs,True,batch2,-7.062324523925781,0.2659445703029632,1.7794792652130127,3.349009275436402,2.559934139251709,0.9822508692741394,1.0,1.0,0.7727272510528564,0.0,2.189746141433716,0.0,0.0181478932499885,2.3073184490203857,0.0410799868404865,0.0442972108721733,0.7115399241447449,0.0,0.0,2.0,20.0,5.0,1.0,0.2238888889551162,0.1283831596374511,-7.062324523925781
CLABUDOXONDKMD-UHFFFAOYSA-N,CLABUDOXONDKMD,CC(C)c1ccc(NC(=S)NNc2ccc(Cl)c(C(=O)O)c2)cc1,geom_drugs,True,batch2,-5.407743453979492,0.2404346913099289,3.911077260971069,3.283263683319092,0.4254553914070129,1.12527596950531,1.0,1.0,0.5416666865348816,1.0,1.944108247756958,0.0,0.0,5.337948799133301,0.2974875867366791,0.0,0.479172796010971,0.0,0.0,7.0,21.0,2.0,2.0,0.0892666652798652,0.2392862439155578,-5.407743453979492
CLBLKMZGYXJFIP-UHFFFAOYSA-N,CLBLKMZGYXJFIP,FC(F)Oc1ccc(NC(=S)NCc2ccccc2)cc1Cl,geom_drugs,True,batch2,-5.547757625579834,0.2591431438922882,2.828165531158448,3.528799772262573,1.908401370048523,0.9887885451316832,1.0,0.8827687501907349,0.6363636255264282,0.0,2.13801908493042,0.0,0.0048652817495167,1.8602895736694336,0.7518123388290405,0.0076204133220016,0.6162793636322021,0.0,0.0,6.0,15.0,3.0,3.0,0.0,0.2135849446058273,-5.547757625579834
CLEKDUYIPQKABN-UHFFFAOYSA-N,CLEKDUYIPQKABN,O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1ccco1,geom_drugs,True,batch2,-7.28012228012085,0.2673726677894592,2.311603307723999,3.26078462600708,2.405775547027588,0.9158996343612672,1.0,0.94516521692276,0.6818181872367859,1.0,1.940934896469116,0.0,0.0124420542269945,5.4624457359313965,0.3809724450111389,0.044734600931406,0.8218319416046143,0.0,0.0,3.0,18.0,5.0,1.0,0.3767857253551483,0.1708055287599563,-7.28012228012085
CLJIJIFISDTYTN-UHFFFAOYSA-N,CLJIJIFISDTYTN,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F,geom_drugs,True,batch2,-5.475667953491211,0.2402263730764389,3.417318105697632,3.706839799880981,1.3003050088882446,1.1525161266326904,1.0,0.8961308598518372,0.5833333134651184,1.0,2.0379855632781982,0.0,0.0,4.235431671142578,0.2374637871980667,0.0,1.0,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.204693391919136,-5.475667953491211
CLKHAOBENXLRAU-QGZVFWFLSA-N,CLKHAOBENXLRAU,CCCC[C@@H]1CNC(=S)N1CCc1cccc2ccccc12,geom_drugs,True,batch2,-6.440927505493164,0.2408890277147293,0.985897183418274,2.070871114730835,3.3430891036987305,1.0936774015426636,1.0,1.0,0.8636363744735718,1.0,1.8556091785430908,0.0,0.0,3.651842594146729,0.29404217004776,0.0,1.0,0.0,0.0,9.0,31.0,2.0,1.0,0.0,0.3795891404151916,-6.440927505493164
CLKIYRCBOURAQD-UHFFFAOYSA-N,CLKIYRCBOURAQD,CN(CC(=O)NC1CCCc2ccccc21)C1CCCCC1,geom_drugs,True,batch2,-5.444826602935791,0.2538951337337494,4.689276695251465,5.851584434509277,3.2206709384918213,1.0981792211532593,1.0,1.0,0.409090906381607,1.0,1.917109966278076,0.0,0.0290890987962484,4.637791633605957,0.0,0.0975457727909088,0.2847418785095215,0.0,0.0,5.0,24.0,1.0,0.0,0.0,0.1606656610965728,-5.444826602935791
CLKZQDXXVOOXTH-UHFFFAOYSA-N,CLKZQDXXVOOXTH,O=C(NC1CC1)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,geom_drugs,True,batch2,-4.667214393615723,0.2433770149946212,3.5631256103515625,3.4937169551849365,1.3709490299224854,1.0286738872528076,1.0,0.8235852122306824,0.5416666865348816,1.0,1.9877551794052124,0.0,1.691869147180114e-05,8.339730262756348,0.502612829208374,0.0124892871826887,0.4222766458988189,0.0,0.0,5.0,17.0,5.0,3.0,0.216805562376976,0.195700392127037,-4.667214393615723
CLKZQJVBFYJDQJ-UHFFFAOYSA-N,CLKZQJVBFYJDQJ,CN1CCc2nc(SCc3ccccc3Br)c(C#N)cc2C1,geom_drugs,True,batch2,-4.845883846282959,0.286504328250885,3.394052028656006,4.366677761077881,1.7749030590057373,1.050523281097412,1.0,0.9970521926879884,0.5909090638160706,0.0,2.414322853088379,0.0,0.0762348026037216,1.585671067237854,0.7415224313735962,0.1462522000074386,1.0,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.1358388811349868,-4.845883846282959
CLNLJBXCSNSBRR-UHFFFAOYSA-N,CLNLJBXCSNSBRR,Oc1ccc(Cl)cc1CN1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-6.143157005310059,0.2502749860286712,3.6758005619049072,4.478524208068848,2.13965106010437,1.0498350858688354,1.0,1.0,0.5909090638160706,1.0,1.7831034660339355,0.0,0.0178796593099832,5.534844398498535,0.2037853896617889,0.1397263258695602,0.3813571333885193,0.0,0.0,5.0,25.0,2.0,2.0,0.0,0.1324688345193863,-6.143157005310059
CLNNWMIGAJRIJS-UHFFFAOYSA-N,CLNNWMIGAJRIJS,NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1,geom_drugs,True,batch2,-5.497571468353272,0.2135333120822906,4.578342914581299,4.891173362731934,2.8132355213165283,1.101075291633606,0.9685714244842528,0.8195165395736694,0.4583333432674408,3.0,1.8372219800949097,0.0,0.0014123271685093,6.872374534606934,0.0498913750052452,0.0822669938206672,0.8387874960899353,0.0,0.0,6.0,14.0,1.0,1.0,0.0786666646599769,0.0819898769259452,-5.497571468353272
CLOAJTSRYRJHKK-UHFFFAOYSA-N,CLOAJTSRYRJHKK,C=CCN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,geom_drugs,True,batch2,-4.768056392669678,0.2441166341304779,3.945467233657837,4.32576322555542,1.1284347772598269,1.1640430688858032,1.0,1.0,0.5833333134651184,1.0,1.9953466653823853,0.0,0.0087701603770256,6.376177787780762,0.4418784081935882,0.109221875667572,1.0,0.0,0.0,9.0,22.0,4.0,2.0,0.0,0.3732598125934601,-4.768056392669678
CLQFBMFANQZQAW-UHFFFAOYSA-N,CLQFBMFANQZQAW,Cc1ccccc1S(=O)(=O)NNC(=O)C(=O)NNc1ccccn1,geom_drugs,True,batch2,-5.0508317947387695,0.2626234292984009,2.7173731327056885,2.0846107006073,1.2236933708190918,1.0445305109024048,1.0,0.8195165395736694,0.7083333134651184,1.0,2.0162947177886963,0.0,0.0447698682546615,2.872060060501098,0.7072427272796631,0.0459898859262466,0.1748277246952057,1.0,0.4068944752216339,6.0,15.0,7.0,0.0,0.8982037305831909,0.171732485294342,-5.0508317947387695
CLXACTSDNPOFJP-UHFFFAOYSA-N,CLXACTSDNPOFJP,CC1CCCC(C)N1C(=O)CSc1nc2ncnc(N)c2[nH]1,geom_drugs,True,batch2,-6.541019916534424,0.2340485751628875,0.3810777068138122,1.7711994647979736,3.357194185256958,1.0189247131347656,1.0,1.0,0.7727272510528564,2.0,1.8030154705047607,0.0,0.0,3.3083484172821045,0.0,0.0,0.3266360163688659,0.0,0.0,2.0,19.0,5.0,3.0,0.4855952262878418,0.288631796836853,-6.541019916534424
CMBKOHYFPKHKGK-UHFFFAOYSA-N,CMBKOHYFPKHKGK,S=C(Nc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-5.840397357940674,0.2530655562877655,2.8027098178863525,4.204442024230957,2.7116236686706543,1.033605694770813,1.0,1.0,0.6818181872367859,0.0,2.1314992904663086,0.0,0.0,4.782833576202393,0.2692239582538605,0.0,0.5561947822570801,0.0,0.0,1.0,22.0,4.0,2.0,0.0,0.1198922917246818,-5.840397357940674
CMCHQEWVBRLPGJ-UHFFFAOYSA-N,CMCHQEWVBRLPGJ,CCN(C(=S)Nc1ccc(OC(F)F)cc1)C1CCCCC1,geom_drugs,True,batch2,-4.356204032897949,0.237473264336586,3.8211729526519775,4.57725191116333,3.031201124191284,1.0605591535568235,0.9782983064651488,0.7473912835121155,0.5454545617103577,1.0,1.9947253465652464,0.0,0.0024539998266845,2.603163242340088,0.1721900105476379,0.0053651263006031,0.7687833905220032,0.0,0.0,3.0,13.0,2.0,2.0,0.0,0.294914960861206,-4.356204032897949
CMEKODSTGXFTTR-UHFFFAOYSA-N,CMEKODSTGXFTTR,COC(=O)C(NC(C)=O)(Nc1nc2ccc(C)cc2s1)C(F)(F)F,geom_drugs,True,batch2,-5.827267169952393,0.2502054572105407,2.627804517745972,3.790604591369629,2.062019824981689,1.01972758769989,1.0,0.8932783007621765,0.625,1.0,1.9122862815856927,0.0,0.0138156153261661,4.804895877838135,0.3779747188091278,0.0263040289282798,0.4684146344661712,0.0,0.0,6.0,16.0,4.0,2.0,0.2257777750492096,0.1916763484477996,-5.827267169952393
CMHHMUWAYWTMGS-UHFFFAOYSA-O,CMHHMUWAYWTMGS,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1[NH3+],geom_drugs,True,batch2,-4.991233825683594,0.255726009607315,1.595496654510498,2.758284568786621,2.942941665649414,1.1300358772277832,1.0,1.0,0.7727272510528564,0.0,2.2418148517608643,0.0,0.0118605131283402,0.5023258924484253,0.9680052399635316,0.0731546804308891,1.0,0.0,0.0,7.0,25.0,5.0,4.0,0.1068333312869072,0.1500351727008819,-4.991233825683594
CMLZXVGYIUYILQ-UHFFFAOYSA-N,CMLZXVGYIUYILQ,O=C(CN1CCOCC1)Nc1ccc(OCc2ccccc2)cc1,geom_drugs,True,batch2,-5.417027950286865,0.2407592535018921,3.224675178527832,2.6791975498199463,3.220175504684448,1.1008172035217283,1.0,1.0,0.5833333134651184,1.0,2.066179752349853,0.0,0.0,5.368827819824219,0.7018185257911682,0.0,0.4124442040920257,0.0,0.0,5.0,24.0,1.0,2.0,0.0,0.1573736518621444,-5.417027950286865
CMPQWJBFLCVOLK-UHFFFAOYSA-N,CMPQWJBFLCVOLK,CCCCOc1ccc(C(C)(O)CCN2CCOCC2)cc1,geom_drugs,True,batch2,-5.388439178466797,0.251849353313446,0.6580244898796082,1.7322174310684204,2.9160594940185547,1.1238422393798828,1.0,1.0,0.5909090638160706,1.0,2.063415050506592,0.0,0.0253331121057271,5.071881294250488,0.0,0.1216617301106453,0.833547830581665,0.0,0.0,10.0,22.0,3.0,2.0,0.0,0.1155502721667289,-5.388439178466797
CMPXQKHOCSYUJE-UHFFFAOYSA-N,CMPXQKHOCSYUJE,N/C(=N\OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1,geom_drugs,True,batch2,-6.410490989685059,0.2642728388309479,3.808963298797608,5.048282623291016,2.3973333835601807,0.9948673844337464,1.0,1.0,0.5909090638160706,1.0,1.9964730739593504,0.0,0.0400390811264514,4.069800853729248,0.3022025525569916,0.0483755432069301,0.746598482131958,0.0,0.0,8.0,26.0,2.0,0.0,0.1171333342790603,0.2118787318468094,-6.410490989685059
CMQGCYNSXFGVNR-UHFFFAOYSA-N,CMQGCYNSXFGVNR,Cn1c(CN2CCCC2)nc2cc(NC(=O)c3ccco3)ccc21,geom_drugs,True,batch2,-6.005435466766357,0.2952604591846466,1.1190170049667358,2.3444631099700928,2.9642574787139893,1.0607311725616455,1.0,1.0,0.6666666865348816,2.0,2.008664846420288,0.0,0.141049787402153,3.7116990089416495,0.6153454184532166,0.1505916565656662,0.4496096968650818,0.0,0.0,7.0,20.0,5.0,2.0,0.045833334326744,0.103463776409626,-6.005435466766357
CMRZIZXFAXBMRS-UHFFFAOYSA-N,CMRZIZXFAXBMRS,c1cncc(C2CCCCN2Cc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch2,-6.461184024810791,0.3024814426898956,1.1647069454193115,2.562509536743164,2.975651741027832,0.9946953654289246,1.0,1.0,0.8636363744735718,0.0,2.1102287769317627,0.0,0.1026828214526176,3.688103914260864,0.4902457296848297,0.1089845523238182,1.0,0.0,0.0,12.0,27.0,4.0,3.0,0.0,0.3313770592212677,-6.461184024810791
CMSGFZCQFRAWEX-UHFFFAOYSA-N,CMSGFZCQFRAWEX,COC(=O)c1ccc2c(c1)NC(=O)C(N(CC(C)C)CC(C)C)S2,geom_drugs,True,batch2,-5.245388984680176,0.2559328079223633,4.923860549926758,4.823599815368652,0.5450872182846069,1.1877275705337524,1.0,0.7457547783851624,0.5,1.0,1.78979754447937,0.0,0.0352001003921031,4.349839687347412,0.3659892678260803,0.0489883199334144,0.215108036994934,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.1411889791488647,-5.245388984680176
CMYAZMXYVDLQHR-UHFFFAOYSA-N,CMYAZMXYVDLQHR,COC(=O)C1=C(C)NC(=S)NC1c1ccc(-c2cccc(Cl)c2)o1,geom_drugs,True,batch2,-5.311590671539307,0.2442552596330642,3.6515309810638414,3.0857670307159424,2.0425615310668945,1.0787956714630127,1.0,0.9548940062522888,0.5,1.0,1.73136305809021,0.0,0.0067310910671949,5.984413623809815,0.6576512455940247,0.0467576086521148,0.5932995676994324,0.0,0.0,6.0,16.0,1.0,2.0,0.0116666667163372,0.2566722929477691,-5.311590671539307
CMZPZHFYNMSOMQ-UHFFFAOYSA-N,CMZPZHFYNMSOMQ,S=C(NCC1CCCO1)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,-6.081418991088867,0.2410162985324859,1.9418599605560305,1.4323023557662964,3.125628709793091,1.0875412225723269,1.0,1.0,0.7272727489471436,1.0,2.0816986560821533,0.0,0.0,3.0711636543273926,0.5950883030891418,0.0,0.4752865433692932,0.0,0.0,13.0,23.0,3.0,4.0,0.0,0.152490496635437,-6.081418991088867
CNANDDIGDUABJF-UHFFFAOYSA-N,CNANDDIGDUABJF,Cn1cc(CC(=O)NCCCN2CCCC2)c2ccccc21,geom_drugs,True,batch2,-5.047590255737305,0.2807918787002563,2.212348461151123,2.787600040435791,1.683722972869873,1.0656057596206665,1.0,1.0,0.6363636255264282,0.0,2.325939655303955,0.0,0.0648322701454162,2.911830425262451,0.1310915946960449,0.132384568452835,0.5684537887573242,0.0,0.0,7.0,24.0,4.0,3.0,0.0,0.1718703657388687,-5.047590255737305
CNBFEFLOBYVRIK-UHFFFAOYSA-N,CNBFEFLOBYVRIK,Cc1ccccc1NC(=O)CCN1CCc2ccccc2C1,geom_drugs,True,batch2,-5.773886680603027,0.2595091462135315,3.44165587425232,4.6850666999816895,3.077796936035156,1.0343512296676636,1.0,1.0,0.5454545617103577,0.0,2.2039761543273926,0.0,0.0144163342192769,5.766101360321045,0.0,0.1495645344257354,0.301601380109787,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1522029042243957,-5.773886680603027
CNDSKHYFTTZFHX-UHFFFAOYSA-N,CNDSKHYFTTZFHX,CCCCN(CCCC)CC(O)CN1C(=O)NC(C)(C)C1=O,geom_drugs,True,batch2,-6.185300827026367,0.2770182490348816,2.501434326171875,3.717069387435913,2.946526288986206,1.15045166015625,1.0,0.8754721879959106,0.5909090638160706,0.0,2.287968158721924,0.0,0.0595113895833492,3.2395341396331787,0.0,0.0595346465706825,0.8477123379707336,1.0,0.7748848795890808,6.0,19.0,5.0,2.0,0.1788888871669769,0.1220205649733543,-6.185300827026367
CNIGRVREYTWKRC-UHFFFAOYSA-N,CNIGRVREYTWKRC,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCCC2C)c1,geom_drugs,True,batch2,-4.560235500335693,0.2261627167463302,4.413557052612305,4.706029415130615,0.8654374480247498,1.131268858909607,0.94501131772995,0.7457547783851624,0.4583333432674408,2.0,1.9822165966033936,0.0,0.0211827680468559,3.855278730392456,0.2908031046390533,0.0471664443612098,0.5718233585357666,0.0,0.0,4.0,14.0,3.0,3.0,0.0655833333730697,0.1554139852523803,-4.560235500335693
CNJVYJYZILDVQT-UHFFFAOYSA-O,CNJVYJYZILDVQT,COc1cc(CNCC[NH+](C)C)c(Br)cc1OC1CCCC1,geom_drugs,True,batch2,-5.172380447387695,0.3069622814655304,2.442970514297486,3.600931167602539,2.6394848823547363,1.1585376262664795,1.0,1.0,0.6818181872367859,0.0,2.2496097087860107,0.0,0.126149296760559,3.816871881484986,0.5611520409584045,0.1387396156787872,0.0056638591922819,1.0,0.3143755793571472,8.0,25.0,3.0,2.0,0.0,0.1696804761886596,-5.172380447387695
CNKKPRAAYPZGRJ-UHFFFAOYSA-N,CNKKPRAAYPZGRJ,COCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,geom_drugs,True,batch2,-3.750877618789673,0.2233341336250305,4.39838171005249,5.100806713104248,2.056746482849121,1.0191254615783691,0.8905138969421387,0.6241747736930847,0.4545454680919647,1.0,1.7589329481124878,0.0,0.0148270837962627,5.48296594619751,0.3519373536109924,0.054567527025938,0.6705066561698914,0.0,0.0,5.0,11.0,4.0,3.0,0.5054073929786682,0.1491588801145553,-3.750877618789673
CNMBHJFVNCBAPN-UHFFFAOYSA-O,CNMBHJFVNCBAPN,CCOc1ccccc1CN1CCC([NH+]2CCOCC2)CC1,geom_drugs,True,batch2,-5.272177696228027,0.2757976353168487,1.559365153312683,2.997401237487793,2.436417579650879,1.102766990661621,1.0,1.0,0.6818181872367859,0.0,2.247456312179565,0.0,0.0557126067578792,1.4453917741775513,0.9485416412353516,0.1202856078743934,1.0,0.0,0.0,8.0,30.0,3.0,3.0,0.0,0.1324098110198974,-5.272177696228027
CNQIVIZEBHUGMV-UHFFFAOYSA-N,CNQIVIZEBHUGMV,COc1nc(Nc2cccc(C)c2)nc(N2CCCCC2)n1,geom_drugs,True,batch2,-5.751864433288574,0.2618207335472107,3.809945583343506,4.780466556549072,2.480253934860229,1.004960536956787,1.0,0.8495286703109741,0.5909090638160706,1.0,1.8013906478881836,0.0,0.0368727669119834,4.17613697052002,0.3723590970039367,0.0467906780540943,0.5282413363456726,0.0,0.0,6.0,18.0,5.0,3.0,0.044027779251337,0.2354687452316284,-5.751864433288574
CNQUKOJNLRDQBY-UHFFFAOYSA-N,CNQUKOJNLRDQBY,CCCS(=O)(=O)c1cn2cccc(N)c2c1S(=O)(=O)CCC,geom_drugs,True,batch2,-3.4435863494873047,0.1446920782327652,6.132418632507324,5.797049522399902,-0.139154851436615,1.039541244506836,0.6078400015830994,0.5463443398475647,0.3181818127632141,1.0,1.716801643371582,0.0,0.0,6.979757308959961,0.3900180757045746,0.0,0.853508710861206,0.0,0.0,1.0,10.0,1.0,2.0,0.1075277775526046,0.1776933372020721,-3.4435863494873047
CNRAIZKPBXFGHK-UHFFFAOYSA-N,CNRAIZKPBXFGHK,COc1cc(CNC2CCCCC2OC)cc(OC)c1OC,geom_drugs,True,batch2,-5.257421016693115,0.2695673704147339,3.94838809967041,4.723923683166504,1.6404988765716553,1.0931899547576904,1.0,1.0,0.5,1.0,2.091855764389038,0.0,0.0637084171175956,3.848567724227905,0.0,0.1415458768606186,0.1708051711320877,0.0,0.0,10.0,23.0,2.0,3.0,0.0,0.1593231260776519,-5.257421016693115
CNSGTWZSUDOORU-UHFFFAOYSA-N,CNSGTWZSUDOORU,O=C(NC(=S)Nc1cccc(F)c1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-4.824801921844482,0.2710726261138916,0.8227357268333435,1.6319255828857422,3.300182580947876,0.9182222485542296,1.0,0.8413913249969482,0.6363636255264282,0.0,2.262589693069458,0.0,0.0,3.6742095947265625,0.6551334261894226,0.0,0.4179666042327881,0.0,0.0,2.0,14.0,3.0,2.0,0.2022500038146972,0.1166793927550315,-4.824801921844482
CNWCJNMGCCIWMY-UHFFFAOYSA-N,CNWCJNMGCCIWMY,CCCCCCCC(=O)NC(Nc1ccccc1OC)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-3.8944790363311768,0.2348254024982452,5.291439056396484,5.879374980926514,2.6558990478515625,1.2564301490783691,0.9792460799217224,0.9792460799217224,0.3333333432674408,1.0,1.7808032035827637,0.0,0.0,7.310181617736816,0.409230887889862,0.0,0.9753010869026184,0.0,0.0,3.0,23.0,0.0,1.0,0.0,0.1875079572200775,-3.8944790363311768
COEDSEHQQKMYMJ-LBPRGKRZSA-N,COEDSEHQQKMYMJ,NC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccccc2F)no1,geom_drugs,True,batch2,-6.2025251388549805,0.2755740284919739,1.178917407989502,1.7752783298492432,3.048367738723755,0.9643871188163756,1.0,1.0,0.7272727489471436,1.0,1.9099050760269165,0.0,0.0558057352900505,3.903610467910767,0.293416827917099,0.1263165175914764,0.5776909589767456,0.0,0.0,3.0,20.0,4.0,3.0,0.2805555462837219,0.1170782372355461,-6.2025251388549805
COEXHAOWKMOWIK-UHFFFAOYSA-N,COEXHAOWKMOWIK,CCCN1CCN(C(=O)c2oc3c(Cl)cccc3c2C)CC1,geom_drugs,True,batch2,-6.36078405380249,0.2605237364768982,0.4868175387382507,1.812282681465149,3.204557180404663,1.0465949773788452,1.0,1.0,0.7727272510528564,0.0,2.3846843242645264,0.0,0.0181021858006715,5.394144535064697,0.0719444379210472,0.1206323653459549,0.1792174130678177,0.0,0.0,4.0,27.0,4.0,3.0,0.0,0.1811487227678299,-6.36078405380249
COIIFRBBUPMGIY-UHFFFAOYSA-N,COIIFRBBUPMGIY,CC(C)N1CCN(Cc2ccc(C#CCCO)cc2)CC1CCO,geom_drugs,True,batch2,-6.839602947235107,0.2555741369724273,1.2524367570877075,1.3338593244552612,3.0566635131835938,1.2112687826156616,1.0,1.0,0.5833333134651184,2.0,1.6579023599624634,0.0,0.0567213110625743,1.5412834882736206,0.9067583084106444,0.1128416061401367,1.0,1.0,0.8901197910308838,11.0,25.0,1.0,3.0,0.0,0.1551434695720672,-6.839602947235107
COJVLRRXDZMXMS-UHFFFAOYSA-N,COJVLRRXDZMXMS,CCNC(=S)Nc1ccc(NC(=O)c2ccccc2O)cc1,geom_drugs,True,batch2,-4.929605960845947,0.2453506290912628,1.743872880935669,2.72427749633789,2.8560194969177246,1.0036702156066897,1.0,0.6938678622245789,0.5909090638160706,1.0,2.06917953491211,0.0,0.0,4.831887722015381,0.509861171245575,0.0,1.0,0.0,0.0,4.0,12.0,4.0,4.0,0.1785333305597305,0.1426925361156463,-4.929605960845947
COLIGVBVJHAQHU-UHFFFAOYSA-N,COLIGVBVJHAQHU,O=C(COc1ccc(Cl)cc1Cl)NCCCN1CCOCC1,geom_drugs,True,batch2,-4.2738800048828125,0.293601393699646,1.2369890213012695,2.303793430328369,3.249716758728028,1.0742079019546509,1.0,0.9751774072647096,0.5909090638160706,0.0,2.304013729095459,0.0,0.0938888937234878,2.039174795150757,0.9489763975143432,0.1314979046583175,1.0,1.0,0.4818405508995056,9.0,21.0,4.0,4.0,0.0,0.0896552056074142,-4.2738800048828125
COLLHSCUIVBKPJ-UHFFFAOYSA-N,COLLHSCUIVBKPJ,O=C(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-5.215407371520996,0.2747509479522705,3.046010971069336,3.926903963088989,2.162948608398437,1.035068154335022,1.0,0.9970521926879884,0.5909090638160706,0.0,2.279123306274414,0.0,0.0483793690800666,4.414478778839111,0.0,0.1399045288562774,1.0,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.1259951293468475,-5.215407371520996
COOCNCVFJGNSCN-UHFFFAOYSA-N,COOCNCVFJGNSCN,O=C1NC2(CCC3(CC2)OCCO3)NN1c1ccc(Cl)cc1,geom_drugs,True,batch2,-6.829305171966553,0.2497158497571945,3.1739909648895264,3.709913730621338,1.8157097101211548,0.9872974753379822,1.0,0.9751774072647096,0.6363636255264282,1.0,2.0863540172576904,0.0,0.0057354331947863,5.516843795776367,0.1191211640834808,0.0438928715884685,0.2623000144958496,0.0,0.0,5.0,21.0,5.0,2.0,0.0393055565655231,0.2031002938747406,-6.829305171966553
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CZDJAOWKZQKIOG-UHFFFAOYSA-N,CZDJAOWKZQKIOG,CCN1CCN(Cc2ccc(NC(=O)Nc3cccs3)cc2)CC1,geom_drugs,True,batch2,-5.361730575561523,0.2680456936359405,1.0538649559020996,1.097415566444397,3.253080368041992,1.1506236791610718,1.0,0.8714034557342529,0.5416666865348816,0.0,2.1252596378326416,0.0,0.0395746193826198,1.4755784273147583,0.5628198385238647,0.0832289606332779,1.0,0.0,0.0,6.0,17.0,4.0,1.0,0.0,0.1240916028618812,-5.361730575561523
CZEBNRJIOGUQGK-UHFFFAOYSA-N,CZEBNRJIOGUQGK,CCN(CC(=O)NC(=O)NCc1ccccc1)Cc1ccccc1,geom_drugs,True,batch2,-5.093091011047363,0.2561833262443542,1.4341344833374023,2.65096116065979,3.183793783187866,1.131268858909607,1.0,0.9970521926879884,0.625,0.0,2.141914129257202,0.0,0.0129015110433101,4.646892547607422,0.2310176342725753,0.0435481034219265,0.5947961807250977,0.0,0.0,7.0,20.0,5.0,0.0,0.0240000002086162,0.1564384698867797,-5.093091011047363
CZECHQKILUCHGV-UHFFFAOYSA-N,CZECHQKILUCHGV,COC(CN(C)C(C(=O)NC1CCCCC1)c1ccccc1)OC,geom_drugs,True,batch2,-3.575915098190308,0.240056961774826,4.2808356285095215,5.267306804656982,2.068981647491455,1.206107497215271,1.0,0.8535974025726318,0.4166666567325592,1.0,2.060479640960694,0.0,0.0,5.898155212402344,0.0,0.0,0.8473185896873474,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.1503022909164428,-3.575915098190308
CZFJDFXSANIESH-UHFFFAOYSA-N,CZFJDFXSANIESH,Nc1nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n[nH]1,geom_drugs,True,batch2,-5.342702865600586,0.2318388372659683,3.869913339614868,4.057204246520996,1.1427565813064575,0.9807025194168092,0.9754157066345216,0.4206956624984741,0.5454545617103577,2.0,1.8678312301635744,0.0,0.0,7.545657634735107,0.4143796265125274,0.0,0.4843722879886627,0.0,0.0,4.0,7.0,6.0,2.0,0.8870000243186951,0.2681707143783569,-5.342702865600586
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CZJQOHGRBRUYOP-UHFFFAOYSA-N,CZJQOHGRBRUYOP,COc1cccc(C2CCCN2Cc2nc(CCC(C)C)no2)c1,geom_drugs,True,batch2,-4.90698766708374,0.2602753341197967,3.4590563774108887,4.44976282119751,3.2074649333953857,1.1665089130401611,1.0,1.0,0.5833333134651184,0.0,2.342311382293701,0.0,0.0224788542836904,5.186569213867188,0.0,0.1205827668309211,0.2100901752710342,0.0,0.0,7.0,26.0,4.0,1.0,0.0,0.1604041010141372,-4.90698766708374
CZLWUFZQTCVKEE-UHFFFAOYSA-N,CZLWUFZQTCVKEE,CC(NCC(O)COc1ccccc1)C1COc2ccccc2O1,geom_drugs,True,batch2,-6.400071144104004,0.2520916759967804,2.787680625915528,3.6010537147521973,1.95443594455719,1.1106235980987549,1.0,1.0,0.5833333134651184,1.0,1.82173490524292,0.0,0.0255168806761503,5.121810436248779,0.0,0.1284867823123932,0.3140742480754852,0.0,0.0,4.0,24.0,3.0,2.0,0.0,0.203309029340744,-6.400071144104004
CZLZGLVXYFSFJQ-UHFFFAOYSA-N,CZLZGLVXYFSFJQ,Cc1c(NC(=S)NC(=O)CC(C)C)c(=O)n(-c2ccccc2)n1C,geom_drugs,True,batch2,-6.399489879608154,0.2303134799003601,2.756959915161133,2.6438443660736084,3.353102922439575,1.139096736907959,1.0,1.0,0.625,2.0,1.8869820833206177,0.0,0.0,2.355570077896118,0.0231396965682506,0.0,0.5666183233261108,0.0,0.0,7.0,22.0,4.0,2.0,0.0895555540919303,0.122541919350624,-6.399489879608154
CZPKYQONXSXVEL-UHFFFAOYSA-N,CZPKYQONXSXVEL,COc1ccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)cc1,geom_drugs,True,batch2,-5.809076309204102,0.261328786611557,3.747230052947998,3.727649927139282,1.393253207206726,1.112057328224182,1.0,1.0,0.5833333134651184,2.0,1.808118462562561,0.0,0.0683094263076782,1.4850572347640991,0.5223763585090637,0.142494723200798,1.0,0.0,0.0,5.0,24.0,4.0,3.0,0.277999997138977,0.2850105166435241,-5.809076309204102
CZSZWIWQQIRQRU-UHFFFAOYSA-N,CZSZWIWQQIRQRU,CCCN1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1,geom_drugs,True,batch2,-5.524766445159912,0.2581274509429931,2.250115156173706,3.38775372505188,2.4199557304382324,1.0823512077331543,1.0,1.0,0.6818181872367859,1.0,1.9683070182800293,0.0,0.0377574637532234,5.415450572967529,0.414821594953537,0.1287971138954162,1.0,0.0,0.0,4.0,20.0,2.0,3.0,0.0,0.1510428488254547,-5.524766445159912
CZTXMNVYVFPXOZ-UHFFFAOYSA-N,CZTXMNVYVFPXOZ,Cc1ccccc1NC(=O)C(=O)NCCCN1CCOCC1,geom_drugs,True,batch2,-5.332656383514404,0.2503725588321686,3.2525362968444824,4.1892290115356445,2.4567880630493164,1.0460788011550903,1.0,0.8454599976539612,0.5909090638160706,1.0,1.8659272193908687,0.0,0.0177118517458438,4.802517890930176,0.2077576965093612,0.067315936088562,1.0,0.0,0.0,6.0,16.0,4.0,1.0,0.1185555532574653,0.138417899608612,-5.332656383514404
CZUYQIFSELCMQU-UHFFFAOYSA-N,CZUYQIFSELCMQU,CC(=O)NC1(c2cccc(F)c2)CCN(CC(=O)NC(C)C)CC1,geom_drugs,True,batch2,-5.383983135223389,0.2583324313163757,4.142333984375,3.518951416015625,0.4780079424381256,1.1514265537261963,1.0,0.995836079120636,0.5,3.0,1.8464720249176023,0.0,0.0846664682030677,3.6681971549987793,0.7681933045387268,0.0894358679652214,1.0,1.0,0.9939876794815063,12.0,19.0,1.0,2.0,0.0048000002279877,0.1193167269229888,-5.383983135223389
CZUYVTIUFCKFLQ-UHFFFAOYSA-N,CZUYVTIUFCKFLQ,CC1=NC(=O)C(N=Nc2cccc(O)c2)N1c1ccccc1,geom_drugs,True,batch2,-4.464395046234131,0.2031010240316391,4.351697444915772,4.669595241546631,1.3816879987716677,0.9401290416717528,0.7511878609657288,0.5463443398475647,0.409090906381607,0.0,2.449793100357056,0.0,2.1763711629319005e-05,9.215929985046388,0.1265901029109954,0.1849976778030395,0.2284354418516159,1.0,0.5747206807136536,3.0,10.0,3.0,1.0,0.1468333303928375,0.1420113742351532,-4.464395046234131
CZWSVMYPLKKOOE-CNHKJKLMSA-N,CZWSVMYPLKKOOE,CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(F)cc1F,geom_drugs,True,batch2,-5.340065956115723,0.2238772213459015,4.031635761260986,4.414358615875244,1.1576817035675049,1.0202150344848633,0.9182008504867554,0.795209527015686,0.5,1.0,1.8020528554916384,0.0,0.0008326511015184,6.868665218353272,0.2632554471492767,0.0481722466647625,0.5723394155502319,0.0,0.0,4.0,14.0,2.0,1.0,0.0978095233440399,0.1542783975601196,-5.340065956115723
CZXYSJYIXZQXRG-UHFFFAOYSA-N,CZXYSJYIXZQXRG,O=[N+]([O-])c1ccc(CN2CCN(c3ccc(F)cc3)CC2)o1,geom_drugs,True,batch2,-6.4938130378723145,0.292890340089798,1.7999532222747805,2.8531010150909424,2.2392048835754395,0.9513404965400696,1.0,1.0,0.7272727489471436,0.0,2.352210521697998,0.0,0.0667031556367874,4.079105854034424,0.562976062297821,0.0809198319911956,1.0,0.0,0.0,8.0,27.0,3.0,3.0,0.0230000000447034,0.1760889142751693,-6.4938130378723145
CZYMHGWYHILMFZ-UHFFFAOYSA-N,CZYMHGWYHILMFZ,CC1CC(C)CN(CC(=O)N2CCc3[nH]c4ccccc4c3C2)C1,geom_drugs,True,batch2,-6.946843147277832,0.2658837735652923,0.2407239377498626,1.6125844717025757,3.275763511657715,1.1424229145050049,1.0,1.0,0.75,1.0,1.8300211429595947,0.0,0.0568763725459575,1.5089781284332275,0.8845258355140686,0.1162529811263084,1.0,0.0,0.0,13.0,27.0,4.0,2.0,0.0,0.1317275464534759,-6.946843147277832
CZYZZIIBEYJQNT-IBGZPJMESA-N,CZYZZIIBEYJQNT,CC(C)C[C@@H](CO)N1CCN(CCCc2ccccc2)CCC1=O,geom_drugs,True,batch2,-6.147891044616699,0.2711865305900574,2.24071741104126,0.9226638674736024,2.221754312515259,1.230881690979004,1.0,1.0,0.625,1.0,1.6116997003555298,0.0,0.0692393407225608,2.276399850845337,0.8280847072601318,0.0856979116797447,1.0,0.0,0.0,11.0,28.0,4.0,3.0,0.0,0.146134614944458,-6.147891044616699
DABGHGJLVZKYCJ-UHFFFAOYSA-N,DABGHGJLVZKYCJ,N#Cc1ccccc1NC(=O)CNc1ccc(Cl)c(C(F)(F)F)c1,geom_drugs,True,batch2,-7.107503890991211,0.2172503173351287,4.537500381469727,5.066326141357422,3.278352737426758,1.0063655376434326,0.9211735129356384,0.833734393119812,0.5,2.0,1.8895294666290283,0.0,0.0041326992213726,1.1141542196273804,0.7812626361846924,0.0122633958235383,1.0,0.0,0.0,3.0,14.0,1.0,2.0,0.0205000005662441,0.3373191654682159,-7.107503890991211
DABHSSCZWAQBMZ-UHFFFAOYSA-N,DABHSSCZWAQBMZ,COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC,geom_drugs,True,batch2,-5.218400478363037,0.2381299436092376,4.494783401489258,4.219388008117676,0.4034285545349121,1.0291039943695068,0.9791522026062012,0.8413913249969482,0.5,1.0,2.009265184402466,0.0,0.0,2.5560617446899414,0.2625031471252441,0.0,0.5334041118621826,0.0,0.0,4.0,14.0,2.0,5.0,0.2096111178398132,0.1392549574375152,-5.218400478363037
DABOHXVIMFMYHO-UHFFFAOYSA-N,DABOHXVIMFMYHO,CCOC(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N,geom_drugs,True,batch2,-4.776011943817139,0.2660950422286987,2.393533229827881,3.4828109741210938,2.179783582687378,1.0467383861541748,1.0,0.9670400023460388,0.7272727489471436,0.0,2.168224573135376,0.0,0.0304978433996438,1.984569430351257,0.3595339655876159,0.0441226735711097,1.0,0.0,0.0,5.0,17.0,4.0,2.0,0.586555540561676,0.2391948252916336,-4.776011943817139
DABYACYEBJAZDI-UHFFFAOYSA-N,DABYACYEBJAZDI,CC(=O)N1CCC(N2CCCC(C(=O)c3cccc(Cl)c3)C2)CC1,geom_drugs,True,batch2,-5.958532810211182,0.288441002368927,0.843051552772522,2.4610931873321533,2.9602296352386475,1.1638423204421997,1.0,1.0,0.6666666865348816,0.0,2.20589017868042,0.0,0.085044614970684,2.519896507263184,0.7879990935325623,0.0954699143767356,1.0,0.0,0.0,6.0,30.0,2.0,1.0,0.0,0.1570107340812683,-5.958532810211182
DACOWPQTBNSSGQ-UHFFFAOYSA-N,DACOWPQTBNSSGQ,O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)c(Cl)c1,geom_drugs,True,batch2,-5.360940933227539,0.2409814894199371,2.8153939247131348,2.6967883110046387,1.5112394094467163,1.0891469717025757,1.0,0.9849061965942384,0.5833333134651184,1.0,1.9789226055145264,0.0,0.0,3.813120841979981,0.0,0.0,0.477102667093277,0.0,0.0,5.0,19.0,4.0,1.0,0.3937142789363861,0.1719087809324264,-5.360940933227539
DADOBSYRAHZLLW-UHFFFAOYSA-N,DADOBSYRAHZLLW,CCCc1[nH]nc2c1C(Cc1ccccc1)C(C#N)=C(N)O2,geom_drugs,True,batch2,-5.934554576873779,0.2469813823699951,3.9119367599487305,4.6486663818359375,2.021383285522461,0.9885591268539428,1.0,1.0,0.5454545617103577,1.0,1.8146291971206665,0.0,0.0,6.073741912841797,0.3535945117473602,0.0,0.7760392427444458,1.0,0.2674115896224975,5.0,19.0,1.0,2.0,0.0923999994993209,0.1389836221933365,-5.934554576873779
DADZHGIOGHADFE-UHFFFAOYSA-N,DADZHGIOGHADFE,Cc1cc(OCC(=O)O/N=C(\N)c2ccccc2)ccc1Cl,geom_drugs,True,batch2,-5.080248832702637,0.2656135261058807,1.8863284587860107,2.931806325912476,2.692911386489868,0.9937204122543336,1.0,0.8932783007621765,0.6363636255264282,1.0,1.976516604423523,0.0,0.0427361540496349,3.418732166290283,0.0,0.0432503893971443,0.6227393746376038,1.0,0.2705665230751037,7.0,16.0,4.0,3.0,0.1854666620492935,0.4308422803878784,-5.080248832702637
DAFNWPDRSMFIDA-IZZDOVSWSA-N,DAFNWPDRSMFIDA,Cc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1,geom_drugs,True,batch2,-4.853533744812012,0.243517592549324,4.803323268890381,3.779590606689453,2.8226513862609863,1.026408553123474,1.0,0.7716982960700989,0.5,1.0,2.0709240436553955,0.0,0.0,4.638321876525879,0.8081173896789551,0.0,0.4092646837234497,2.0,1.1969528198242188,7.0,15.0,2.0,1.0,0.0,0.1110047698020935,-4.853533744812012
DAJDMRZCODRJLG-UHFFFAOYSA-N,DAJDMRZCODRJLG,Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(CCO)CC3)cc21,geom_drugs,True,batch2,-8.207356452941895,0.2658687531948089,1.279407620429993,2.8447155952453613,2.5770599842071533,1.074093222618103,1.0,1.0,0.7083333134651184,2.0,1.721718192100525,0.0,0.0766979455947876,3.2697157859802246,0.4429539740085602,0.0767911970615387,0.758190393447876,0.0,0.0,11.0,23.0,6.0,3.0,0.4086666703224182,0.1239075735211372,-8.207356452941895
DAKYRIUIGYQQFY-UHFFFAOYSA-N,DAKYRIUIGYQQFY,CCN(CC)S(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21,geom_drugs,True,batch2,-6.68174409866333,0.2433163821697235,2.920572757720948,3.723757266998291,1.9555761814117432,1.0295053720474243,1.0,1.0,0.6818181872367859,1.0,1.8632969856262207,0.0,0.0,6.147678375244141,0.3377584218978882,0.0,0.7319416999816895,0.0,0.0,8.0,23.0,4.0,2.0,0.1080000028014183,0.2306223064661026,-6.68174409866333
DALFSXOGIRDIEK-UHFFFAOYSA-N,DALFSXOGIRDIEK,CC(C)OCCCNc1ncc2c(n1)CC(c1cccs1)CC2=O,geom_drugs,True,batch2,-4.041679859161377,0.2403072863817215,4.252034664154053,5.111282825469971,2.2621304988861084,1.1399283409118652,1.0,0.927359104156494,0.5,1.0,1.992392539978028,0.0,0.0,4.102034568786621,0.4004550576210022,0.0,0.6487511396408081,0.0,0.0,8.0,21.0,4.0,2.0,0.0548000000417232,0.1612024307250976,-4.041679859161377
DAMOVLLFLFVPGR-UHFFFAOYSA-N,DAMOVLLFLFVPGR,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccccc2O)CC1,geom_drugs,True,batch2,-6.798081874847412,0.2483401298522949,3.875086784362793,4.454547882080078,2.377577781677246,1.1462079286575315,1.0,1.0,0.5416666865348816,1.0,1.8889236450195312,0.0,0.0179467890411615,5.599806308746338,0.4099959433078766,0.0757303535938263,1.0,0.0,0.0,4.0,22.0,3.0,4.0,0.1779285669326782,0.1379802078008651,-6.798081874847412
DAOVDIVTXXWJGB-UHFFFAOYSA-O,DAOVDIVTXXWJGB,CNCC(=O)N1CC[NH+](c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch2,-7.462630271911621,0.2542128562927246,0.4555027782917022,1.6437608003616333,3.153428792953491,0.9900215268135072,1.0,1.0,0.7727272510528564,2.0,1.9367886781692505,0.0,0.0386797860264778,2.619290828704834,0.0340915955603122,0.0841642394661903,0.7278313040733337,0.0,0.0,4.0,23.0,4.0,2.0,0.0,0.161655992269516,-7.462630271911621
DARINAFSFGCDGD-UHFFFAOYSA-N,DARINAFSFGCDGD,CCOC(=O)C(NCc1ccccc1OC)(NC(C)=O)C(F)(F)F,geom_drugs,True,batch2,-5.368408203125,0.2468126267194748,3.894260883331299,3.2687673568725586,1.3828105926513672,1.0683584213256836,1.0,0.9711086750030518,0.5416666865348816,1.0,1.9512050151824951,0.0,0.0117446389049291,5.0807623863220215,0.5104831457138062,0.0284376461058855,0.4684802293777466,0.0,0.0,12.0,19.0,3.0,3.0,0.1388333290815353,0.4378954768180847,-5.368408203125
DATKXJJKVWMEFE-GOSISDBHSA-N,DATKXJJKVWMEFE,CC(C)[C@H]1CN(C)CCN1Cc1cn(C)nc1-c1cccc(Cl)c1,geom_drugs,True,batch2,-4.7816009521484375,0.2479714602231979,4.498858451843262,3.2325656414031982,0.1174523383378982,1.1985663175582886,0.8688662052154541,0.8073705434799194,0.4166666567325592,1.0,1.9806584119796755,0.0,0.0904115736484527,3.86645245552063,0.89884352684021,0.1010294407606124,0.2121590375900268,0.0,0.0,13.0,14.0,1.0,1.0,0.0,0.1579855978488922,-4.7816009521484375
DAXNQXUJJPOCCF-YBFXNURJSA-N,DAXNQXUJJPOCCF,CCNc1nc(NCC)nc(N/N=C/c2ccc(N(C)C)cc2)n1,geom_drugs,True,batch2,-5.291162967681885,0.2404086589813232,3.144142389297486,2.837303638458252,0.8989578485488892,1.1279139518737793,1.0,0.9192217588424684,0.5833333134651184,1.0,1.837539434432984,0.0,0.0,4.701983451843262,0.4529167115688324,0.0,0.7421601414680481,1.0,0.9695593118667604,11.0,16.0,4.0,2.0,0.2529999911785126,0.4171459078788757,-5.291162967681885
DAYGMQZFKGEJHM-UHFFFAOYSA-N,DAYGMQZFKGEJHM,CN(C)c1ccc(C(=O)OCC(=O)NCC2CCCO2)cc1,geom_drugs,True,batch2,-5.043015003204346,0.2626095116138458,0.5328518748283386,1.7454880475997925,3.2291975021362305,1.0349820852279663,1.0,0.9192217588424684,0.6363636255264282,0.0,2.2662153244018555,0.0,0.0213873572647571,2.558521747589112,0.0,0.0474094077944755,0.7784476280212402,0.0,0.0,4.0,17.0,4.0,3.0,0.0874444469809532,0.1711941212415695,-5.043015003204346
DAYLYXGTFXGDOM-UHFFFAOYSA-N,DAYLYXGTFXGDOM,COc1ccc(N2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)cc1,geom_drugs,True,batch2,-4.352651596069336,0.2116385698318481,5.18977689743042,4.296992301940918,0.5219310522079468,1.0754121541976929,0.8412843346595764,0.7238799929618835,0.375,0.0,2.220763921737671,0.0,0.0,8.612288475036621,0.8341192007064819,0.0,0.5028954148292542,0.0,0.0,6.0,15.0,2.0,2.0,0.0,0.2075415700674057,-4.352651596069336
DBBPRENTQXUXRM-UHFFFAOYSA-N,DBBPRENTQXUXRM,COc1ccccc1CCN=C(N)NS(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch2,-5.6719970703125,0.2312255203723907,3.6829752922058105,4.828117847442627,2.8534412384033203,1.0788244009017944,1.0,1.0,0.5833333134651184,2.0,2.011462926864624,0.0,0.0,7.196021556854248,0.1334029287099838,0.0,0.118625521659851,0.0,0.0,5.0,20.0,4.0,3.0,0.3753333389759063,0.2217061966657638,-5.6719970703125
DBCFFYPSQVSGNR-UHFFFAOYSA-N,DBCFFYPSQVSGNR,Nc1nc(C(=O)N2CCOCC2)nn1S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,-6.073077201843262,0.2426238358020782,3.1913437843322754,2.0678551197052,2.0663399696350098,1.0416057109832764,1.0,0.7238799929618835,0.5833333134651184,1.0,1.884155511856079,0.0,0.0,2.503450870513916,0.0,0.0,0.7728150486946106,0.0,0.0,8.0,15.0,7.0,3.0,0.7830926179885864,0.161664605140686,-6.073077201843262
DBEOMZGGGVXFHZ-UHFFFAOYSA-N,DBEOMZGGGVXFHZ,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1,geom_drugs,True,batch2,-5.942641258239746,0.2466827481985092,3.522566318511963,2.7479257583618164,1.95593011379242,0.9910824298858644,1.0,1.0,0.5909090638160706,1.0,2.047116994857788,0.0,0.0,4.217871189117432,0.5846168398857117,0.0,0.2085097432136535,0.0,0.0,9.0,23.0,2.0,2.0,0.1342500001192093,0.5363324880599976,-5.942641258239746
DBFWFFOOWIGBFY-UHFFFAOYSA-N,DBFWFFOOWIGBFY,O=C(CSCc1ccccc1)NNC(=S)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch2,-5.345719814300537,0.2301980406045913,3.3570432662963867,4.065516948699951,2.956995725631714,1.1579355001449585,1.0,0.8195165395736694,0.5416666865348816,2.0,1.8649890422821045,0.0,0.0,3.418152093887329,0.4125430285930633,0.0,0.9081193804740906,0.0,0.0,1.0,15.0,3.0,1.0,0.0,0.1947955042123794,-5.345719814300537
DBKPOXHCFHJRSA-UHFFFAOYSA-N,DBKPOXHCFHJRSA,COc1cccc(CN2CCN(C(=O)c3ccco3)CC2)c1OC,geom_drugs,True,batch2,-5.989991188049316,0.2763700485229492,3.443927764892578,3.7750086784362793,1.6950637102127075,1.0959713459014893,1.0,0.949233889579773,0.5416666865348816,0.0,2.354572296142578,0.0,0.0567216761410236,4.118985652923584,0.4999255537986755,0.0700556635856628,1.0,0.0,0.0,11.0,19.0,4.0,5.0,0.0,0.1274542063474655,-5.989991188049316
DBLBNXRGLQJJDG-UHFFFAOYSA-N,DBLBNXRGLQJJDG,Fc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch2,-5.847197532653809,0.2559956014156341,2.8059275150299072,4.194996356964111,2.716026544570923,0.99727600812912,1.0,1.0,0.6818181872367859,0.0,2.123945474624634,0.0,0.0,4.775169849395752,0.2710303962230682,0.0,0.5437980890274048,0.0,0.0,1.0,22.0,4.0,2.0,0.0,0.1090646758675575,-5.847197532653809
DBMSCJKEWSQOIA-UHFFFAOYSA-N,DBMSCJKEWSQOIA,Cc1ccc2c(c1)N(CC(=O)NCCCN1CCCC1)C(=O)CO2,geom_drugs,True,batch2,-5.691521644592285,0.2724877893924713,1.898304462432861,3.138643980026245,2.4867844581604004,1.1248458623886108,1.0,1.0,0.75,0.0,2.178957939147949,0.0,0.0489971227943897,1.2493565082550049,0.9051888585090636,0.1268511116504669,1.0,0.0,0.0,10.0,25.0,6.0,3.0,0.0313333347439765,0.1831232905387878,-5.691521644592285
DBOXAOCFSWUQRC-UHFFFAOYSA-O,DBOXAOCFSWUQRC,COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1cccc(C)c1,geom_drugs,True,batch2,-6.034059524536133,0.2506868839263916,3.1617119312286377,4.174306392669678,2.1332879066467285,0.9630681276321412,1.0,1.0,0.6818181872367859,1.0,1.8661229610443115,0.0,0.0,3.468264102935791,0.3972947001457214,0.0,0.8394193649291992,0.0,0.0,6.0,20.0,4.0,2.0,0.2414285689592361,0.1960494667291641,-6.034059524536133
DBTNATRUUIBRRF-UHFFFAOYSA-N,DBTNATRUUIBRRF,CCCCSc1nc(C)cc(NC(=S)Nc2ccc(OC)cc2)n1,geom_drugs,True,batch2,-4.234417915344238,0.230132520198822,4.030336856842041,4.964303016662598,1.9383703470230105,1.1739068031311035,1.0,0.7716982960700989,0.4583333432674408,2.0,1.947342872619629,0.0,0.0,8.34996223449707,0.1518660336732864,0.0,0.3566918671131134,0.0,0.0,2.0,15.0,2.0,2.0,0.0,0.2536419928073883,-4.234417915344238
DBUAJLPJJLNVRX-UHFFFAOYSA-N,DBUAJLPJJLNVRX,CNP(=O)(Oc1ccccc1)OC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,-6.253486156463623,0.2529698014259338,2.660064935684204,3.8034818172454834,2.669231414794922,1.0531612634658811,1.0,1.0,0.6363636255264282,1.0,1.7751463651657104,0.0,0.0241880062967538,3.929908275604248,0.4474948346614837,0.0276340413838624,0.4348416626453399,0.0,0.0,13.0,25.0,3.0,1.0,0.0,0.2608065009117126,-6.253486156463623
DBUQWANJMOJQOT-UHFFFAOYSA-N,DBUQWANJMOJQOT,O=C(NNc1ccccn1)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,-5.3478288650512695,0.2487989515066146,2.4643616676330566,3.753090143203736,2.9011266231536865,1.040745496749878,1.0,0.6938678622245789,0.5833333134651184,1.0,1.940265774726868,0.0,0.0136233028024435,4.692974090576172,0.2220562547445297,0.0475685484707355,0.1492739170789718,0.0,0.0,2.0,12.0,5.0,0.0,0.6415740847587585,0.2531900703907013,-5.3478288650512695
DBWUKIMJRWRTSX-UHFFFAOYSA-N,DBWUKIMJRWRTSX,CC(C)CN1CCN(Cc2ccccc2C(F)(F)F)CC1CCO,geom_drugs,True,batch2,-6.504237651824951,0.2482037097215652,2.879411220550537,1.8418056964874268,1.9284121990203853,1.1610609292984009,1.0,1.0,0.75,1.0,1.902276635169983,0.0,0.0178232882171869,2.5606820583343506,0.0539370849728584,0.0394816063344478,0.8203299045562744,0.0,0.0,14.0,27.0,2.0,2.0,0.0,0.4044888615608215,-6.504237651824951
DBWZSMKWALMPGA-UHFFFAOYSA-N,DBWZSMKWALMPGA,S=C(NCC1CCCCC1)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch2,-4.973277568817139,0.2501997351646423,2.562825918197632,3.2008519172668457,1.98777174949646,1.1575913429260254,1.0,1.0,0.625,0.0,2.2238903045654297,0.0,0.0,6.005650043487549,0.1030317470431327,0.0,0.7104812860488892,0.0,0.0,9.0,20.0,3.0,2.0,0.0,0.2088620215654373,-4.973277568817139
DBXLEYQEESQUFP-CPNJWEJPSA-N,DBXLEYQEESQUFP,COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch2,-5.232451915740967,0.2527259588241577,3.609795093536377,4.554202079772949,3.049264669418335,1.0396559238433838,1.0,1.0,0.5454545617103577,0.0,2.117124319076538,0.0,0.0,5.665509223937988,0.201430857181549,0.0,0.029389863833785,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1812232434749603,-5.232451915740967
DCAKBHFKBVUUKW-UHFFFAOYSA-N,DCAKBHFKBVUUKW,COc1ccc(C(=O)C2CCCN(C3CSCCSC3)C2)c(C)c1,geom_drugs,True,batch2,-6.073744297027588,0.2622604966163635,1.8577128648757928,2.766183376312256,3.2098355293273926,1.2223368883132937,1.0,1.0,0.6666666865348816,0.0,2.177556276321411,0.0,0.0271642990410327,4.849053859710693,0.0,0.1072213575243949,0.9845422506332396,0.0,0.0,5.0,28.0,3.0,1.0,0.0,0.435639351606369,-6.073744297027588
DCAZMIOQKYPICU-UHFFFAOYSA-N,DCAZMIOQKYPICU,C=CCN1CCN(C(=O)c2cc3c(s2)CCC(CC)C3)CC1,geom_drugs,True,batch2,-6.672843456268311,0.3051381111145019,0.865490198135376,2.097421407699585,2.925431489944458,1.110910415649414,1.0,1.0,0.6818181872367859,0.0,2.171403884887696,0.0,0.1211844235658645,3.8132307529449454,0.4561835825443268,0.1331300586462021,0.4527463018894195,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.1499562412500381,-6.672843456268311
DCEUDSZCDCVNKN-UHFFFAOYSA-N,DCEUDSZCDCVNKN,COc1cccc(N2C(=O)C3CCCN3C2c2cccs2)c1,geom_drugs,True,batch2,-4.412289619445801,0.2562402486801147,3.4814529418945312,4.659505844116211,2.4397690296173096,1.0006308555603027,1.0,0.9711086750030518,0.5909090638160706,0.0,2.2140040397644043,0.0,0.001313166343607,7.213839054107666,0.1218827813863754,0.1474241912364959,0.4918294847011566,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.2354245781898498,-4.412289619445801
DCJKJXAFXYOWLL-UHFFFAOYSA-N,DCJKJXAFXYOWLL,Cc1[nH]c2ccc(C(=O)NCCN3CCOCC3)cc2c1C,geom_drugs,True,batch2,-5.308229446411133,0.2737691402435303,0.4720982909202575,1.4571644067764282,2.9575035572052,1.036272406578064,1.0,1.0,0.6818181872367859,0.0,2.250661849975586,0.0,0.0463502518832683,4.484090805053711,0.0,0.1399935185909271,1.0,0.0,0.0,3.0,20.0,4.0,2.0,0.0,0.0844105631113052,-5.308229446411133
DCLASPXQWRYGQK-UHFFFAOYSA-N,DCLASPXQWRYGQK,CSc1cccc(N/C(=N/S(=O)(=O)c2ccccc2)NN)c1,geom_drugs,True,batch2,-6.367001056671143,0.2248486429452896,3.783784151077272,3.881199598312378,0.9094883799552916,1.0148817300796509,1.0,0.7716982960700989,0.5,3.0,1.780126690864563,0.0,0.0010780920274555,7.325278759002685,0.0,0.1518391072750091,0.3216428756713867,0.0,0.0,10.0,15.0,2.0,0.0,0.2032222151756286,0.2002771645784378,-6.367001056671143
DCLQMJMGZHPDRY-UHFFFAOYSA-N,DCLQMJMGZHPDRY,Cc1ccc2oc(C(=O)N3CCN(CCO)CC3)c(C)c2c1,geom_drugs,True,batch2,-7.060368537902832,0.2968193888664245,0.5818716287612915,2.143099546432495,2.8526525497436523,1.0249749422073364,1.0,1.0,0.8181818127632141,0.0,2.2354915142059326,0.0,0.0960112884640693,4.065067291259766,0.3770188391208648,0.1157637014985084,0.3939105570316314,0.0,0.0,12.0,27.0,4.0,3.0,0.0,0.2031683325767517,-7.060368537902832
DCNWNKJGIHKMCU-UHFFFAOYSA-N,DCNWNKJGIHKMCU,CN(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch2,-5.743058681488037,0.240483283996582,2.264658689498902,3.16183090209961,3.069755792617798,1.1207168102264404,1.0,0.9220743179321288,0.6666666865348816,1.0,1.661396622657776,0.0,0.0,2.7048819065093994,0.0,0.0,0.7909542918205261,0.0,0.0,5.0,18.0,5.0,1.0,0.2255952358245849,0.1488287597894668,-5.743058681488037
DCOSOCIFYJDVQE-UHFFFAOYSA-N,DCOSOCIFYJDVQE,CCOc1ccc(C(=O)NCCCN2CCOCC2)cc1OCC,geom_drugs,True,batch2,-5.058692932128906,0.307870864868164,0.8853558301925659,2.493062734603882,2.726529836654663,1.175254464149475,1.0,1.0,0.6666666865348816,0.0,2.164442539215088,0.0,0.1283173710107803,3.3394815921783447,0.6642993688583374,0.128942996263504,0.573311448097229,0.0,0.0,8.0,26.0,4.0,3.0,0.0003333333297632,0.1356673091650009,-5.058692932128906
DCQLGJARRHVZIE-PDGQHHTCSA-N,DCQLGJARRHVZIE,COc1ccc(/C(=C\Nc2ccc(C)c(C)c2)C(C)=O)cc1OC,geom_drugs,True,batch2,-4.7746405601501465,0.250388503074646,4.21776008605957,2.832981586456299,1.3723249435424805,1.1300644874572754,1.0,0.9232904314994812,0.4166666567325592,0.0,2.1107356548309326,0.0,0.0,2.107234239578247,0.9459055066108704,0.0,1.0,1.0,0.9381844997406006,9.0,19.0,1.0,3.0,0.0,0.1324706822633743,-4.7746405601501465
DCRDNMUOOIZERA-UHFFFAOYSA-O,DCRDNMUOOIZERA,CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C(C)(C)C)cc1,geom_drugs,True,batch2,-6.220185279846191,0.2567117810249328,0.6158974766731262,1.3468942642211914,2.860389232635498,1.1448315382003784,1.0,1.0,0.7272727489471436,0.0,2.2296924591064453,0.0,0.014308345504105,5.682729244232178,0.2905053496360779,0.1336168050765991,1.0,0.0,0.0,8.0,24.0,3.0,0.0,0.0,0.1740608662366867,-6.220185279846191
DCWMEZNRQOBYJB-KJXRKRIBSA-N,DCWMEZNRQOBYJB,CC(/C=N/NC(=O)Cn1nnc(N)n1)=C\c1ccc(C(C)C)cc1,geom_drugs,True,batch2,-4.749334335327148,0.2507568299770355,2.641221761703491,3.0339479446411133,3.214654445648194,1.100960612297058,1.0,1.0,0.5,0.0,2.263376235961914,0.0,0.0,6.795093536376953,0.2422798126935959,0.0,0.7095308303833008,0.0,0.0,4.0,21.0,1.0,0.0,0.1064166650176048,0.1431259363889694,-4.749334335327148
DCYQNEWXJCGFSI-UHFFFAOYSA-N,DCYQNEWXJCGFSI,CC1(C)Cc2c(C#N)c(NCCO)nc(-c3ccco3)c2CO1,geom_drugs,True,batch2,-4.670822143554688,0.1743279099464416,5.044579982757568,5.109794616699219,0.8718782067298889,1.0272114276885986,0.7634539604187012,0.6460495591163635,0.3913043439388275,2.0,1.7534220218658447,0.0,0.0,4.033288478851318,0.7497381567955017,0.0,1.0,1.0,0.9762201309204102,3.0,12.0,2.0,3.0,0.1739444434642791,0.1969586312770843,-4.670822143554688
DCZIXOHFCAHNKD-UHFFFAOYSA-O,DCZIXOHFCAHNKD,Clc1cccc2c1Sc1ccccc1CC2N1CC[NH2+]CC1,geom_drugs,True,batch2,-4.4486470222473145,0.2555841505527496,4.081918239593506,4.43987512588501,1.4743953943252563,1.0598996877670288,1.0,0.9192217588424684,0.5,0.0,2.28995680809021,0.0,0.0083675505593419,5.919440746307373,0.0,0.1063087955117225,0.647051215171814,0.0,0.0,3.0,17.0,0.0,1.0,0.0,0.1993038058280944,-4.4486470222473145
DDAPRYGZQUYYOW-UHFFFAOYSA-N,DDAPRYGZQUYYOW,CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCC2,geom_drugs,True,batch2,-4.956669330596924,0.2469619810581207,3.910663366317749,4.307925224304199,1.6383171081542969,1.087311863899231,1.0,0.7457547783851624,0.5454545617103577,2.0,1.8586955070495603,0.0,0.0354235880076885,4.8037285804748535,0.342364490032196,0.0673810690641403,1.0,0.0,0.0,5.0,13.0,3.0,3.0,0.0,0.1597485393285751,-4.956669330596924
DDARIBBPPDSUHZ-LICLKQGHSA-N,DDARIBBPPDSUHZ,Cc1cc(N/N=C/c2ccc(O)cc2O)nc(N2CCOCC2)n1,geom_drugs,True,batch2,-6.182460308074951,0.230681836605072,3.568123817443848,3.970039129257202,1.2967097759246826,1.052301049232483,0.9942408800125122,0.6201061010360718,0.5,2.0,1.6979038715362549,0.0,0.0,3.756805419921875,0.0,0.0,0.4031891226768493,0.0,0.0,10.0,10.0,5.0,4.0,0.4489583373069763,0.1707343906164169,-6.182460308074951
DDCLWACPWVVWHT-UHFFFAOYSA-N,DDCLWACPWVVWHT,COC(=O)c1ccc(NC(=O)CN(C)Cc2cccc(F)c2)cc1,geom_drugs,True,batch2,-4.53579044342041,0.2700628340244293,2.8566596508026123,4.376303195953369,2.732535123825073,1.0748387575149536,1.0,0.7935730814933777,0.5416666865348816,0.0,2.138713121414185,0.0,0.0416206382215023,2.5153133869171143,0.7162417769432068,0.0467958785593509,0.4892142117023468,0.0,0.0,2.0,14.0,4.0,2.0,0.0,0.1504391282796859,-4.53579044342041
DDCXDFCSGZSAMR-UHFFFAOYSA-O,DDCXDFCSGZSAMR,COc1cc(OC)cc(C(=O)N2CC[NH+](C3CCCCC3)CC2)c1,geom_drugs,True,batch2,-5.501556396484375,0.2761876583099365,3.7882041931152335,3.7417824268341056,0.7007492780685425,1.1704659461975098,1.0,1.0,0.5833333134651184,0.0,2.420459985733032,0.0,0.0578733384609222,3.2574195861816406,0.0,0.115842118859291,0.3453639447689056,0.0,0.0,5.0,29.0,3.0,1.0,0.0,0.2070647478103637,-5.501556396484375
DDEZSCOGXYTSKY-UHFFFAOYSA-N,DDEZSCOGXYTSKY,Cc1ccccc1C(=O)NNC(=S)NC(=O)COc1ccccc1,geom_drugs,True,batch2,-4.9299139976501465,0.2510879635810852,3.5369017124176025,4.621009826660156,2.579892158508301,1.0843870639801023,1.0,0.8454599976539612,0.5416666865348816,0.0,2.1894876956939697,0.0,0.0,3.30377459526062,0.0,0.0,0.3796438574790954,0.0,0.0,8.0,15.0,4.0,3.0,0.2162222266197204,0.1668010354042053,-4.9299139976501465
DDFOKSBIRZCFHF-UHFFFAOYSA-N,DDFOKSBIRZCFHF,OCc1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,geom_drugs,True,batch2,-5.062375545501709,0.2447366416454315,4.477652072906494,4.754667282104492,1.406542181968689,0.949390709400177,0.9588425755500792,0.8714034557342529,0.4545454680919647,1.0,1.91004490852356,0.0,0.0039004618301987,5.102458477020264,0.603462815284729,0.009640104137361,0.8184966444969177,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.1227034479379654,-5.062375545501709
DDGUCBCVEHBVFL-UHFFFAOYSA-N,DDGUCBCVEHBVFL,Cc1cccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1O,geom_drugs,True,batch2,-5.50279426574707,0.2397261559963226,3.9055776596069336,4.689180374145508,2.4474613666534424,0.9690609574317932,1.0,0.7457547783851624,0.52173912525177,2.0,1.865717530250549,0.0,7.12270921212621e-05,7.723027229309082,0.3031608164310455,0.0118527738377451,0.4548842310905456,0.0,0.0,3.0,14.0,4.0,2.0,0.2457333356142044,0.1471293717622757,-5.50279426574707
DDKGUFSNWAOROB-UHFFFAOYSA-N,DDKGUFSNWAOROB,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1,geom_drugs,True,batch2,-6.622657775878906,0.2854556739330292,3.584531784057617,2.559154748916626,0.6082570552825928,1.0387383699417114,1.0,1.0,0.5652173757553101,1.0,1.936890959739685,0.0,0.0948454141616821,2.809352159500122,0.7167299389839172,0.0985338166356086,1.0,1.0,0.4104674756526947,10.0,25.0,2.0,2.0,0.0,0.3622711598873138,-6.622657775878906
DDLAXRQZESSNJW-UHFFFAOYSA-N,DDLAXRQZESSNJW,Cc1occc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,geom_drugs,True,batch2,-6.30459451675415,0.2549641132354736,3.372509956359864,4.51104736328125,2.8681201934814453,1.0078279972076416,1.0,1.0,0.6086956262588501,0.0,2.217839479446411,0.0,0.0,1.658116579055786,0.452872484922409,0.0,0.6757471561431885,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.1606233566999435,-6.30459451675415
DDLCWFOEDHGEDE-UHFFFAOYSA-N,DDLCWFOEDHGEDE,CCN(CC)S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch2,-4.816267490386963,0.2502129077911377,3.517618179321289,4.928602695465088,2.5449318885803223,1.15501070022583,1.0,1.0,0.5833333134651184,0.0,2.33724594116211,0.0,0.0,1.950363516807556,0.2568135261535644,0.0,1.0,0.0,0.0,8.0,24.0,3.0,0.0,0.0143999997526407,0.2196622490882873,-4.816267490386963
DDLZLOKCJHBUHD-UJZLGWIISA-N,DDLZLOKCJHBUHD,O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N/O,geom_drugs,True,batch2,-6.008642673492432,0.2176005989313125,5.02697229385376,4.522405624389648,0.020950898528099,0.9215483665466307,0.8583416938781738,0.7709025740623474,0.4545454680919647,2.0,1.7419763803482056,0.0,0.0064796605147421,6.416121006011963,0.0767625272274017,0.17203089594841,0.6569883227348328,0.0,0.0,0.0,12.0,1.0,2.0,0.0457333326339721,0.2811254560947418,-6.008642673492432
DDLZLOKCJHBUHD-WAVHTBQISA-N,DDLZLOKCJHBUHD,O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O,geom_drugs,True,batch2,-5.30574893951416,0.2174269706010818,5.425247669219971,6.2397541999816895,2.012113571166992,0.920802891254425,0.7845799326896667,0.6971408128738403,0.409090906381607,0.0,2.10487699508667,0.0,0.0021502315066754,7.0711588859558105,0.0213054660707712,0.1822155565023422,0.9927991628646852,0.0,0.0,1.0,11.0,1.0,1.0,0.0457333326339721,0.3330730199813843,-5.30574893951416
DDNJBOPCKTYBIL-YMVOSSCXSA-N,DDNJBOPCKTYBIL,CCCC[C@@H]1CNC(=S)N1CCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,-5.503410816192627,0.2501890957355499,3.2757115364074707,3.767131567001343,1.3057349920272827,1.159799337387085,1.0,1.0,0.5909090638160706,0.0,2.279548406600952,0.0,0.0,5.641057014465332,0.4494848847389221,0.0,0.6360622644424438,0.0,0.0,12.0,31.0,1.0,1.0,0.0,0.4881996214389801,-5.503410816192627
DDNQJKAWFFVVKF-UHFFFAOYSA-N,DDNQJKAWFFVVKF,CCN=C1NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1,geom_drugs,True,batch2,-5.364522933959961,0.2527551054954529,3.063364028930664,4.311716079711914,2.4567220211029053,1.0391111373901367,1.0,0.94516521692276,0.6818181872367859,0.0,2.1250455379486084,0.0,0.0,1.4815094470977783,0.6099625825881958,0.0,1.0,0.0,0.0,3.0,18.0,4.0,2.0,0.0,0.1314741671085357,-5.364522933959961
DDOXIGPRAKULBX-UHFFFAOYSA-N,DDOXIGPRAKULBX,O=C(NCCCN1CCOCC1)c1sc2cc(F)ccc2c1Cl,geom_drugs,True,batch2,-5.948609828948975,0.2450868189334869,1.027621865272522,2.6968414783477783,2.936256170272827,1.070881724357605,1.0,1.0,0.739130437374115,1.0,1.9959745407104488,0.0,0.0080836424604058,6.058436870574951,0.0967955440282821,0.12466811388731,0.9028027653694152,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.1505319029092788,-5.948609828948975
DDRQYFIWVCPQSJ-UHFFFAOYSA-N,DDRQYFIWVCPQSJ,CCCNC(=S)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1,geom_drugs,True,batch2,-6.155905723571777,0.2302975058555603,2.941065788269043,3.56049919128418,1.9599995613098145,1.1412760019302368,1.0,1.0,0.739130437374115,2.0,1.8496416807174685,0.0,0.0,6.098628997802734,0.4250704944133758,0.0,0.5920480489730835,0.0,0.0,8.0,25.0,3.0,3.0,0.0,0.108098417520523,-6.155905723571777
DDRZOYPCABIDOL-UHFFFAOYSA-N,DDRZOYPCABIDOL,CC1=CC(c2ccccc2)n2nc(NC(=O)CCC(=O)O)nc2N1,geom_drugs,True,batch2,-5.2377119064331055,0.2431219071149826,3.3329532146453857,3.911712408065796,1.686254620552063,1.0326595306396484,1.0,0.5463443398475647,0.5833333134651184,1.0,1.7706334590911863,0.0,0.0,3.506427764892578,0.0,0.0,0.214677482843399,0.0,0.0,5.0,10.0,8.0,2.0,0.8190000057220459,0.2582961618900299,-5.2377119064331055
DDSVXYULRLRKFN-UHFFFAOYSA-N,DDSVXYULRLRKFN,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccccc2)CC1,geom_drugs,True,batch2,-4.950741291046143,0.2210943698883056,4.1122331619262695,4.650572776794434,1.348111271858215,1.086193561553955,0.8412843346595764,0.6979365348815918,0.375,1.0,1.9197962284088133,0.0,0.0438375584781169,5.32306718826294,0.6176142692565918,0.1352796852588653,1.0,1.0,0.3840344250202179,9.0,14.0,2.0,2.0,0.0,0.1587381064891815,-4.950741291046143
DDSZTCDLYPIRAN-UHFFFAOYSA-N,DDSZTCDLYPIRAN,CC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)NN,geom_drugs,True,batch2,-4.538408279418945,0.2029123604297638,4.736837863922119,5.15247917175293,1.0497841835021973,1.0558565855026243,0.8105233907699585,0.7490277290344238,0.3913043439388275,1.0,1.954031467437744,0.0,0.0184595696628093,5.579407215118408,0.0,0.1520371288061142,0.4952511489391327,0.0,0.0,2.0,13.0,1.0,0.0,0.0357333347201347,0.1350172907114029,-4.538408279418945
DDTIZZYMZTWWOH-UHFFFAOYSA-N,DDTIZZYMZTWWOH,COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC1CCCC1,geom_drugs,True,batch2,-5.410037994384766,0.2723478972911834,0.6087938547134399,1.4676588773727417,2.827868700027466,1.0228244066238403,1.0,0.94516521692276,0.6818181872367859,0.0,2.263747215270996,0.0,0.0412980951368808,3.058932065963745,0.5650212168693542,0.0415040664374828,0.7001650333404541,0.0,0.0,9.0,18.0,5.0,3.0,0.4256944358348846,0.1645058244466781,-5.410037994384766
DDTWRCSYRWXUMB-UHFFFAOYSA-N,DDTWRCSYRWXUMB,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1F,geom_drugs,True,batch2,-5.05140495300293,0.2593564093112945,2.56527042388916,3.9976415634155273,2.2408523559570312,0.9866380095481871,1.0,0.8442438840866089,0.6086956262588501,0.0,2.206338882446289,0.0,0.0047557926736772,6.231711864471436,0.3357735276222229,0.0473318137228488,1.0,0.0,0.0,7.0,15.0,3.0,1.0,0.0742999985814094,0.3907031416893005,-5.05140495300293
DDUHHVSVZVKCPO-WOJGMQOQSA-N,DDUHHVSVZVKCPO,O=C(CN1CCOCC1)N/N=C/c1c(O)ccc2ccccc12,geom_drugs,True,batch2,-5.341346263885498,0.2340248525142669,4.03009843826294,3.765711069107056,0.8989627361297607,1.019240140914917,1.0,0.9929835200309752,0.5652173757553101,2.0,1.8240835666656487,0.0,0.0,3.9721078872680655,0.6236408352851868,0.0,0.5108668208122253,0.0,0.0,5.0,18.0,2.0,2.0,0.0786666646599769,0.2390453815460205,-5.341346263885498
DDUKEKZWGVKFLZ-UHFFFAOYSA-N,DDUKEKZWGVKFLZ,CCOCc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1,geom_drugs,True,batch2,-2.124823808670044,0.0634313374757766,7.379806041717529,7.550281047821045,2.186971426010132,1.062652349472046,0.2868495583534241,0.1734669655561447,0.1304347813129425,1.0,1.967244029045105,0.0,0.0,9.126211166381836,0.0,0.0,0.6507923603057861,0.0,0.0,3.0,3.0,1.0,1.0,0.1123809516429901,0.2199417054653167,-2.124823808670044
DDUUDDUFATZRQQ-UHFFFAOYSA-N,DDUUDDUFATZRQQ,CCOc1ccc(NC(=S)Nc2ccccc2C2CC2)cc1,geom_drugs,True,batch2,-4.946866512298584,0.2522265911102295,3.2566840648651123,4.288517475128174,1.81907856464386,1.0498924255371094,1.0,0.7457547783851624,0.5454545617103577,0.0,2.118486166000366,0.0,0.0,4.766136646270752,0.1728589981794357,0.0,0.7616398334503174,0.0,0.0,5.0,14.0,3.0,2.0,0.0,0.1651809513568878,-4.946866512298584
DDVUMDPCZWBYRA-UHFFFAOYSA-N,DDVUMDPCZWBYRA,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1,geom_drugs,True,batch2,-5.224632740020752,0.2560796439647674,1.5883846282958984,2.6655983924865723,3.110758781433105,1.1423369646072388,1.0,1.0,0.7272727489471436,1.0,2.082000255584717,0.0,0.0350881032645702,3.6528639793396,0.0,0.0738680735230445,0.6884344816207886,0.0,0.0,8.0,28.0,3.0,2.0,0.0,0.2182430624961853,-5.224632740020752
DDVUZUDVWMZRBI-UHFFFAOYSA-N,DDVUZUDVWMZRBI,CCN(CC)CCC#CC(O)(c1ccccc1)C1CCCCC1,geom_drugs,True,batch2,-4.575671672821045,0.2407884895801544,4.387335777282715,4.746726512908936,1.1153689622879028,1.198767066001892,1.0,0.9751774072647096,0.4347825944423675,1.0,1.929076790809632,0.0,0.0015981389442458,7.023871421813965,0.2282822132110595,0.1236537545919418,0.5119075775146484,0.0,0.0,7.0,21.0,1.0,0.0,0.0,0.1481400728225708,-4.575671672821045
DDWTUHATLIIVDQ-FRKPEAEDSA-N,DDWTUHATLIIVDQ,O=C(CCl)c1c[nH]c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1,geom_drugs,True,batch2,-5.946853160858154,0.2799337208271026,0.8671562075614929,2.023038148880005,3.415016889572144,0.9918566346168518,1.0,0.9151530861854552,0.7083333134651184,0.0,2.1922712326049805,0.0,0.0518675483763217,3.170598030090332,0.4892227053642273,0.0518787615001201,1.0,1.0,0.5928277969360352,9.0,15.0,6.0,1.0,0.8353000283241272,0.618129312992096,-5.946853160858154
DEAMRLYRCANQMK-UHFFFAOYSA-N,DEAMRLYRCANQMK,CC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O,geom_drugs,True,batch2,-5.885105609893799,0.3045943975448608,3.448075771331787,2.376875638961792,1.0719343423843384,1.0145089626312256,1.0,0.94516521692276,0.5909090638160706,0.0,2.141976833343506,0.0,0.1115573197603225,4.134335994720459,0.7567720413208008,0.138765349984169,0.8637561202049255,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.2105141878128051,-5.885105609893799
DEDFOAOBUCKIBL-UHFFFAOYSA-N,DEDFOAOBUCKIBL,COc1ccccc1C(C)NCC(=O)NCc1ccc(C)cc1,geom_drugs,True,batch2,-5.369757652282715,0.2406579405069351,3.0735621452331543,4.190145969390869,2.230299472808838,1.1072114706039429,1.0,1.0,0.52173912525177,1.0,1.835864543914795,0.0,0.0,3.9302024841308594,0.2337682694196701,0.0,0.0718814060091972,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1154416427016258,-5.369757652282715
DEGIBWQHOTVXHO-UHFFFAOYSA-N,DEGIBWQHOTVXHO,CC(C)CCN1CCC(n2nccc2NC(=O)C2CCOC2)CC1,geom_drugs,True,batch2,-5.3348259925842285,0.2565974295139313,2.8192479610443115,4.16006326675415,3.049032688140869,1.186724066734314,1.0,1.0,0.6666666865348816,1.0,1.826805591583252,0.0,0.0366715490818023,1.21764874458313,0.7258402705192566,0.0979473739862442,1.0,0.0,0.0,11.0,30.0,3.0,1.0,0.0,0.1797739416360855,-5.3348259925842285
DEHKMJUSBPDGQE-UHFFFAOYSA-N,DEHKMJUSBPDGQE,CSc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1,geom_drugs,True,batch2,-4.597143173217773,0.2554535567760467,4.989098072052002,6.1685404777526855,2.8667333126068115,1.224143385887146,1.0,0.953302562236786,0.375,1.0,1.669381022453308,0.0,0.0342639461159706,4.346553325653076,0.0,0.0951911434531211,0.4847792983055115,0.0,0.0,5.0,21.0,1.0,0.0,0.0,0.1664214134216308,-4.597143173217773
DEHQHCLVODCJNO-UHFFFAOYSA-O,DEHQHCLVODCJNO,CCOC(=O)C1CC[NH+](CC(O)COCc2ccccc2)CC1,geom_drugs,True,batch2,-5.325794696807861,0.2731588780879974,4.191245079040527,4.791007041931152,3.1780354976654053,1.1410466432571411,1.0,0.953302562236786,0.47826087474823,1.0,2.0145375728607178,0.0,0.0730216056108474,3.1611032485961914,0.500069260597229,0.0730492323637008,1.0,0.0,0.0,6.0,22.0,3.0,3.0,0.0020000000949949,0.2389554530382156,-5.325794696807861
DEIIDUAOXMFROQ-UHFFFAOYSA-N,DEIIDUAOXMFROQ,CCN(Cc1nc(-c2cccc(Cl)c2)no1)CC1CCCO1,geom_drugs,True,batch2,-4.429457664489746,0.2721759676933288,1.4017525911331177,2.7384278774261475,2.58320951461792,1.038480281829834,1.0,1.0,0.6818181872367859,0.0,2.242016792297364,0.0,0.0430816784501075,4.553441524505615,0.0,0.1362097710371017,1.0,0.0,0.0,3.0,20.0,4.0,2.0,0.0,0.1770063638687133,-4.429457664489746
DEIZXTGKXXFXFL-UHFFFAOYSA-N,DEIZXTGKXXFXFL,COc1ccccc1N1CCN(Cc2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch2,-6.131645679473877,0.3111530244350433,2.3244118690490723,3.043788194656372,2.004435777664185,1.1092473268508911,1.0,1.0,0.695652186870575,0.0,2.1478748321533203,0.0,0.1344992071390152,2.754338502883911,0.7282271385192871,0.1413461565971374,1.0,0.0,0.0,4.0,30.0,3.0,3.0,0.0,0.1781576871871948,-6.131645679473877
DEJNNAROGRRGFG-UHFFFAOYSA-N,DEJNNAROGRRGFG,CCOc1nc(NCCO)nc(Nc2ccc([N+](=O)[O-])cc2)n1,geom_drugs,True,batch2,-5.601697444915772,0.2379663437604904,2.8479902744293213,4.120894432067871,2.567424774169922,0.986150562763214,1.0,0.6201061010360718,0.5652173757553101,2.0,1.8625566959381104,0.0,0.0015319894300773,6.499885559082031,0.1466531455516815,0.0466198250651359,0.6872287392616272,0.0,0.0,3.0,11.0,6.0,2.0,0.7533000111579895,0.1366175711154937,-5.601697444915772
DESKQVSDJBADCD-UHFFFAOYSA-N,DESKQVSDJBADCD,CCOC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1,geom_drugs,True,batch2,-4.340397834777832,0.2605001032352447,2.365003824234009,2.995220184326172,3.2563672065734863,1.1069247722625732,1.0,0.8413913249969482,0.625,1.0,2.054486036300659,0.0,0.0440842397511005,2.6662166118621826,0.6262367367744446,0.0473389513790607,0.3685624599456787,0.0,0.0,2.0,14.0,4.0,3.0,0.0,0.1859074085950851,-4.340397834777832
DEVIHGRDRYFCPT-GZTJUZNOSA-N,DEVIHGRDRYFCPT,COCCNC(=S)N/N=C(\C)CCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,-3.718682765960693,0.2520948648452759,4.389880180358887,4.417470455169678,1.280293583869934,1.0529319047927856,1.0,0.7020052075386047,0.5,0.0,2.229585886001587,0.0,0.0,10.046151161193848,0.2552523612976074,0.0,0.450893372297287,0.0,0.0,9.0,16.0,4.0,2.0,0.0456666648387908,0.1387297958135604,-3.718682765960693
DEVLNMLXLDBYGS-UHFFFAOYSA-N,DEVLNMLXLDBYGS,CN1CCSc2ccc(C(=O)NCc3cccc(Br)c3)cc21,geom_drugs,True,batch2,-6.154474258422852,0.2320612519979477,4.390762805938721,4.276628494262695,1.33949077129364,1.0537347793579102,1.0,0.9232904314994812,0.5,2.0,2.02724289894104,0.0,0.0,5.640060901641846,0.2763901948928833,0.0,0.6352254152297974,0.0,0.0,8.0,19.0,1.0,2.0,0.0,0.1276309788227081,-6.154474258422852
DEXMJDFRHYJXCM-UHFFFAOYSA-N,DEXMJDFRHYJXCM,O=C(COc1cccc(Cl)c1)NNC(=S)Nc1ccccc1,geom_drugs,True,batch2,-5.270867824554443,0.2451236695051193,3.252735137939453,4.035067558288574,2.880645513534546,1.006078839302063,1.0,0.8333140015602112,0.5909090638160706,1.0,1.9206807613372805,0.0,0.0,4.0880126953125,0.0,0.0,0.5960414409637451,0.0,0.0,5.0,15.0,4.0,1.0,0.0318666659295558,0.1385522782802581,-5.270867824554443
DFBIICMBLVCUCO-UHFFFAOYSA-N,DFBIICMBLVCUCO,CCOC(=O)c1ccc(NC(=S)NCC(O)c2ccccc2)cc1,geom_drugs,True,batch2,-4.944340229034424,0.2492346912622451,2.3870084285736084,3.804493188858032,2.611402750015259,1.121462345123291,1.0,0.6938678622245789,0.5416666865348816,2.0,1.8837476968765257,0.0,0.0416881628334522,2.5492265224456787,0.6960126161575317,0.0463440865278244,0.2306366264820099,0.0,0.0,1.0,12.0,4.0,2.0,0.1412000060081482,0.2349870055913925,-4.944340229034424
DFCSYAVULDGMRQ-XMHGGMMESA-N,DFCSYAVULDGMRQ,CNC(=S)N/N=C1\CC(c2ccccc2)Oc2ccccc21,geom_drugs,True,batch2,-5.745019912719727,0.2175149917602539,4.233328342437744,4.534670829772949,1.56704580783844,1.0002580881118774,0.927312195301056,0.8714034557342529,0.4545454680919647,2.0,1.9197691679000848,0.0,0.0,4.973142623901367,0.506339967250824,0.0,1.0,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.1892588883638382,-5.745019912719727
DFDNENYNQFSLEZ-UHFFFAOYSA-N,DFDNENYNQFSLEZ,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1cccc(Br)c1,geom_drugs,True,batch2,-4.972392082214356,0.2851476669311523,4.123015880584717,3.930899858474731,1.0935852527618408,0.9433118104934692,1.0,0.7198113203048706,0.5909090638160706,0.0,2.11769700050354,0.0,0.0457224734127521,3.645806074142456,0.4510933458805084,0.0480516143143177,1.0,0.0,0.0,3.0,13.0,5.0,4.0,0.3213889002799988,0.9339455366134644,-4.972392082214356
DFEKTQJALPKHPK-UHFFFAOYSA-N,DFEKTQJALPKHPK,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,-6.500918865203857,0.2323036938905716,3.261317253112793,3.6525585651397705,3.0572216510772705,1.1723010540008545,1.0,1.0,0.5833333134651184,2.0,1.9718496799469,0.0,0.0048125376924872,5.982151985168457,0.0,0.0666505992412567,0.6246594786643982,0.0,0.0,4.0,25.0,2.0,1.0,0.0260000005364418,0.1600064188241958,-6.500918865203857
DFELPKDQYCAPPM-UHFFFAOYSA-O,DFELPKDQYCAPPM,C=CCOc1ccc(Cl)cc1CNCCC[NH+]1CCOCC1,geom_drugs,True,batch2,-4.106755256652832,0.2421297430992126,3.2118239402771,3.806971311569214,1.511684536933899,1.120458722114563,1.0,0.953302562236786,0.5454545617103577,2.0,1.8569858074188232,0.0,0.0258745718747377,5.174130916595459,0.0,0.1370994001626968,0.3870406448841095,0.0,0.0,8.0,22.0,4.0,2.0,0.0,0.1480278074741363,-4.106755256652832
DFFHNAMBAZHZOK-UHFFFAOYSA-N,DFFHNAMBAZHZOK,CC1CCCC(NC(=O)COC(=O)c2ccc(N(C)C)cc2)C1C,geom_drugs,True,batch2,-4.865987777709961,0.2690453827381134,4.307971954345703,5.655512809753418,2.219583749771118,1.1788673400878906,1.0,0.9232904314994812,0.5,0.0,2.151506423950196,0.0,0.0420636907219886,3.888814210891724,0.4352745115756988,0.0473610982298851,0.9280983805656432,0.0,0.0,11.0,19.0,3.0,2.0,0.0,0.192992553114891,-4.865987777709961
DFGHHFFLULKYJW-UHFFFAOYSA-N,DFGHHFFLULKYJW,CCC(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)CC)CC1,geom_drugs,True,batch2,-5.924143314361572,0.2416077852249145,4.092207431793213,5.079087734222412,1.9692270755767824,1.065892457962036,1.0,0.927359104156494,0.5,1.0,2.089571952819824,0.0,0.0,8.00205135345459,0.0,0.0,0.7030780911445618,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.1922059804201126,-5.924143314361572
DFHGIYSWMLLZGP-UHFFFAOYSA-N,DFHGIYSWMLLZGP,C=CCn1c(O)c(C(C)=Nc2ccc(N(C)C)cc2)c(=O)[nH]c1=O,geom_drugs,True,batch2,-6.290637969970703,0.2475662976503372,0.9113967418670654,1.359959363937378,2.7043306827545166,1.0774480104446411,1.0,0.9929835200309752,0.7083333134651184,1.0,1.9705500602722168,0.0,0.0140097895637154,4.503013610839844,0.1936278790235519,0.0428353957831859,1.0,0.0,0.0,8.0,17.0,6.0,1.0,0.4384285807609558,0.1888518929481506,-6.290637969970703
DFIBLPWNKGOUGB-UHFFFAOYSA-N,DFIBLPWNKGOUGB,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1CC=CCC1,geom_drugs,True,batch2,-6.095206737518311,0.2430621683597564,3.4663922786712646,4.195504188537598,1.7064173221588137,1.033663034439087,1.0,1.0,0.6363636255264282,1.0,2.082925081253052,0.0,0.0,4.825839519500732,0.3887690305709839,0.0,0.8226186037063599,0.0,0.0,7.0,23.0,2.0,2.0,0.1342500001192093,0.3274288177490234,-6.095206737518311
DFMQSVXTJVZZLZ-UHFFFAOYSA-N,DFMQSVXTJVZZLZ,CCn1cc(C(=S)N2CCC(C(N)=O)CC2)c2ccccc21,geom_drugs,True,batch2,-5.874271869659424,0.2523954212665558,3.967119455337525,3.3934860229492188,1.0200388431549072,1.04622220993042,1.0,0.8235852122306824,0.5,0.0,2.12424373626709,0.0,0.0,2.039850950241089,0.1895502358675003,0.0,0.6561357378959656,0.0,0.0,5.0,16.0,3.0,3.0,0.0,0.16469207406044,-5.874271869659424
DFOXLRSUYMANKR-UHFFFAOYSA-N,DFOXLRSUYMANKR,CC(=O)N1CCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC1,geom_drugs,True,batch2,-6.087497234344482,0.2169779986143112,3.925198793411255,4.534999370574951,3.1708786487579346,1.0135914087295532,0.9603270888328552,0.7554835677146912,0.5454545617103577,3.0,1.7078250646591189,0.0,0.0053951647132635,6.152098655700684,0.0,0.0953326001763343,0.0686335936188697,0.0,0.0,3.0,12.0,3.0,1.0,0.1369999945163726,0.2361534833908081,-6.087497234344482
DFRVNZJVUMPULM-LICLKQGHSA-N,DFRVNZJVUMPULM,COc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccccc1,geom_drugs,True,batch2,-3.271035671234131,0.1505870521068573,5.421637535095215,6.015825271606445,1.3262494802474976,1.0757849216461182,0.5971052646636963,0.2472286969423294,0.2916666567325592,0.0,2.233009576797486,0.0,7.963505595398601e-06,8.666038513183594,0.0,0.027928726747632,0.6313781142234802,0.0,0.0,0.0,4.0,3.0,1.0,0.3072142899036407,0.1400844454765319,-3.271035671234131
DFSIBYDUUHDGLK-UHFFFAOYSA-N,DFSIBYDUUHDGLK,Cc1ccc(NC(=O)C(C)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,-5.154258728027344,0.2530234754085541,2.929579973220825,3.7954297065734863,2.154433250427246,1.0343226194381714,1.0,1.0,0.6363636255264282,0.0,2.2249159812927246,0.0,0.0,3.806144952774048,0.3027614057064056,0.0,0.3309914469718933,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.1123001500964164,-5.154258728027344
DFTFUAZRCCGEOV-UHFFFAOYSA-O,DFTFUAZRCCGEOV,COc1ccc(C[NH2+]CCNC(=O)c2cccs2)cc1OC,geom_drugs,True,batch2,-5.711221694946289,0.2489038556814193,3.990310668945313,4.118312358856201,2.8624186515808105,1.0478852987289429,1.0,0.949233889579773,0.5454545617103577,2.0,1.9204869270324707,0.0,0.0368584655225276,4.834845066070557,0.0,0.1437983363866806,0.8974732160568237,0.0,0.0,7.0,20.0,3.0,4.0,0.0417000018060207,0.1486846953630447,-5.711221694946289
DFUNAFNFAOIQED-UHFFFAOYSA-N,DFUNAFNFAOIQED,CSc1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,geom_drugs,True,batch2,-5.445994377136231,0.2404133677482605,1.9896540641784668,3.2428641319274902,3.202655076980591,1.1274265050888062,1.0,0.9711086750030518,0.5416666865348816,1.0,2.023704290390014,0.0,0.0,4.975299835205078,0.149278238415718,0.0,0.6602814197540283,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.1296897679567337,-5.445994377136231
DFXKVQWSDKQWIC-UHFFFAOYSA-N,DFXKVQWSDKQWIC,COc1ccc(N2CCCC2)c(NC(=O)COc2ccccc2)c1,geom_drugs,True,batch2,-4.758460521697998,0.2400430142879486,4.1270833015441895,3.7310404777526855,0.7789087891578674,1.0974336862564087,0.9968982934951782,0.7976417541503906,0.4583333432674408,1.0,2.0376930236816406,0.0,0.0,4.121819019317627,0.3318152725696563,0.0,1.0,0.0,0.0,3.0,16.0,3.0,4.0,0.0,0.1435801088809967,-4.758460521697998
DGCUDDLKLPZPBZ-UHFFFAOYSA-N,DGCUDDLKLPZPBZ,CC(C)(C)c1noc2c1C(c1cccnc1)C(C#N)=C(N)N2,geom_drugs,True,batch2,-4.950489044189453,0.1639489084482193,4.9295148849487305,3.94680428504944,0.9080647230148317,0.9734480381011964,0.6597269773483276,0.598231315612793,0.3181818127632141,1.0,1.9425228834152224,0.0,0.0,5.759920120239258,0.5177798271179199,0.0,0.168058842420578,0.0,0.0,8.0,12.0,1.0,1.0,0.1132222190499305,0.1359586119651794,-4.950489044189453
DGCZRGXXRVTDTM-UHFFFAOYSA-N,DGCZRGXXRVTDTM,COc1cc(C2N(C)C(=O)c3ccccc3N2C)ccc1O,geom_drugs,True,batch2,-5.325302600860596,0.2588764727115631,3.617675065994263,3.7300758361816406,1.362791895866394,0.9743942618370056,1.0,0.8714034557342529,0.5454545617103577,0.0,2.175137519836426,0.0,0.0,2.1189684867858887,0.5748419761657715,0.0,0.056160781532526,1.0,0.366134762763977,5.0,17.0,3.0,3.0,0.0,0.1377497762441635,-5.325302600860596
DGDPIUHYQDINOZ-UHFFFAOYSA-N,DGDPIUHYQDINOZ,COc1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-6.28984260559082,0.2957903742790222,3.7594187259674072,2.6716725826263428,0.4696871340274811,1.0948530435562134,1.0,1.0,0.5416666865348816,1.0,1.960863471031189,0.0,0.1220533847808837,3.0404984951019287,0.6492226719856262,0.122832141816616,0.3675847053527832,0.0,0.0,10.0,24.0,3.0,3.0,0.0,0.1741044223308563,-6.28984260559082
DGFIBNXWOXGZGH-UHFFFAOYSA-N,DGFIBNXWOXGZGH,Cc1ccc(NC2CCCN(C(=O)C3CCCC3)C2)cc1C,geom_drugs,True,batch2,-5.988846778869629,0.2507964074611664,3.453143119812012,3.359763860702514,0.7877125144004822,1.0986666679382324,1.0,1.0,0.6363636255264282,0.0,2.2398695945739746,0.0,0.0,2.8053171634674072,0.0,0.0,0.4930864870548248,0.0,0.0,7.0,28.0,3.0,2.0,0.0,0.1794865876436233,-5.988846778869629
DGGFCYMBRFFMSV-UHFFFAOYSA-N,DGGFCYMBRFFMSV,Cc1nc2sc(C(c3cccc(F)c3)N3CCCCC3)c(O)n2n1,geom_drugs,True,batch2,-5.108789443969727,0.2995139956474304,3.0752949714660645,2.447898626327514,1.9069441556930544,1.0790250301361084,1.0,0.6719930768013,0.5416666865348816,1.0,1.9124391078948968,0.0,0.1295415461063385,2.7105093002319336,0.948620617389679,0.1375382244586944,1.0,1.0,0.9971779584884644,9.0,13.0,5.0,2.0,0.0,0.151800274848938,-5.108789443969727
DGGGZZNYEXULJS-CAOOACKPSA-N,DGGGZZNYEXULJS,CCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1,geom_drugs,True,batch2,-4.601335525512695,0.2408817857503891,0.564704418182373,1.9025702476501465,3.1975347995758057,1.0940501689910889,1.0,0.9929835200309752,0.6666666865348816,1.0,2.03906774520874,0.0,0.0,2.5929207801818848,0.0,0.0,0.6305092573165894,1.0,0.8385656476020813,9.0,18.0,5.0,2.0,0.4321874976158142,0.2111960500478744,-4.601335525512695
DGGYTHGYVXUWNV-UHFFFAOYSA-N,DGGYTHGYVXUWNV,CCc1c(C)nc(N2CCN(c3ccccc3)CC2)[nH]c1=O,geom_drugs,True,batch2,-7.049844264984131,0.2436893731355667,2.390931844711304,3.2339792251586914,2.1269216537475586,1.0238852500915527,1.0,1.0,0.6818181872367859,1.0,1.9201886653900144,0.0,0.0,4.616685390472412,0.6187412738800049,0.0,0.6146689057350159,0.0,0.0,6.0,24.0,4.0,2.0,0.0,0.2058108150959015,-7.049844264984131
DGIULGMGZWHBSC-UHFFFAOYSA-N,DGIULGMGZWHBSC,CC1CCN(c2ccc(NC(=S)NC(=O)c3ccco3)cc2)CC1,geom_drugs,True,batch2,-5.141357421875,0.2506130337715149,3.495394468307495,4.453322410583496,2.176042318344116,1.1103368997573853,1.0,1.0,0.5416666865348816,0.0,2.325379610061645,0.0,0.0,7.482151031494141,0.2730351388454437,0.0,0.3747528493404388,0.0,0.0,11.0,28.0,1.0,2.0,0.0,0.0982283800840377,-5.141357421875
DGJAVMBYZVZEAL-UHFFFAOYSA-N,DGJAVMBYZVZEAL,COC(=O)c1ccc(OCC(O)CN(CCO)CCO)cc1,geom_drugs,True,batch2,-6.430380344390869,0.2451423406600952,1.367612361907959,2.687589168548584,3.272698879241944,1.052587866783142,1.0,0.9970521926879884,0.5909090638160706,2.0,1.6482088565826416,0.0,0.028962044045329,2.628608226776123,0.0,0.0628502890467643,0.0509537123143672,0.0,0.0,2.0,20.0,3.0,3.0,0.2818571329116821,0.1755636930465698,-6.430380344390869
DGJZZOKUSFMNMH-UHFFFAOYSA-N,DGJZZOKUSFMNMH,COc1cc(Cl)c(S(=O)(=O)NCCN2CCOCC2)cc1Cl,geom_drugs,True,batch2,-5.579381465911865,0.2516087293624878,0.3742046952247619,1.6769505739212036,3.1095707416534424,1.065863847732544,1.0,1.0,0.8181818127632141,0.0,2.2779462337493896,0.0,0.0,1.2876255512237549,0.6737537384033203,0.0,1.0,0.0,0.0,8.0,22.0,5.0,2.0,0.109305553138256,0.3624969124794006,-5.579381465911865
DGKRHVWAFCMQPU-UHFFFAOYSA-N,DGKRHVWAFCMQPU,O=C(NCCCN1CCOCC1)c1cc(C(=O)C2CC2)c[nH]1,geom_drugs,True,batch2,-5.608895778656006,0.2332646399736404,3.226212739944458,4.047316551208496,2.215209722518921,1.0435268878936768,1.0,0.8454599976539612,0.5909090638160706,2.0,1.9953923225402832,0.0,0.0016402283217757,7.036930084228516,0.0,0.130124345421791,1.0,0.0,0.0,6.0,16.0,4.0,2.0,0.1603333353996276,0.1375713497400283,-5.608895778656006
DGOYFIDOIXRNRT-UHFFFAOYSA-N,DGOYFIDOIXRNRT,CCOC(=O)C1(N(CC)CC)Sc2cc(C)ccc2NC1=O,geom_drugs,True,batch2,-5.165454864501953,0.2421581745147705,3.839365243911743,4.414858341217041,1.5265893936157229,1.070480227470398,1.0,0.8454599976539612,0.5,1.0,1.9431052207946773,0.0,0.0015483918832615,6.4681549072265625,0.1638580709695816,0.0447268038988113,0.4231567084789276,0.0,0.0,6.0,16.0,1.0,1.0,0.0,0.2141520529985427,-5.165454864501953
DGTSXRPKAIYORB-HTXNQAPBSA-N,DGTSXRPKAIYORB,CC1CN(C/C(=N\O)C23CC4CC(CC(C4)C2)C3)CC(C)O1,geom_drugs,True,batch2,-6.104204654693604,0.3003255426883697,2.763600349426269,1.9372326135635376,2.534829378128052,1.1003583669662476,1.0,1.0,0.7272727489471436,0.0,2.121617794036865,0.0,0.1101300045847892,4.625279426574707,0.5740205645561218,0.1830056011676788,0.3247426152229309,0.0,0.0,16.0,31.0,3.0,2.0,0.0,0.1631605923175811,-6.104204654693604
DGVVEBKDGWVKIA-UHFFFAOYSA-N,DGVVEBKDGWVKIA,COCCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1,geom_drugs,True,batch2,-4.797873020172119,0.2413481324911117,3.114779233932495,3.71381950378418,2.082185745239258,1.0743225812911987,1.0,1.0,0.6363636255264282,1.0,1.8433986902236936,0.0,0.0,2.7155063152313232,0.0,0.0,0.7203600406646729,0.0,0.0,3.0,21.0,4.0,5.0,0.0748888924717903,0.1305863261222839,-4.797873020172119
DGXRPHUJCIQPAT-UHFFFAOYSA-N,DGXRPHUJCIQPAT,CCOC(=O)c1[nH]cc(-c2ccccc2)c1N1CCOCC1,geom_drugs,True,batch2,-4.302086353302002,0.2274132370948791,4.847166538238525,3.878889560699463,1.5203081369400024,1.0019497871398926,0.8810122013092041,0.8195165395736694,0.4545454680919647,0.0,2.28635835647583,0.0,0.0036493458319455,6.371780872344971,0.6019174456596375,0.0451322197914123,0.162771001458168,0.0,0.0,5.0,15.0,1.0,3.0,0.0,0.1322666704654693,-4.302086353302002
DGZHDCOAURPHLR-UHFFFAOYSA-N,DGZHDCOAURPHLR,CC(=O)N1CCC(N2CCN(c3ccccc3F)CC2)CC1,geom_drugs,True,batch2,-7.539662837982178,0.2870340049266815,1.8606696128845213,3.105919361114502,2.4525952339172363,1.043899655342102,1.0,1.0,0.7272727489471436,0.0,2.2039523124694824,0.0,0.0767243653535842,3.178183078765869,0.5692786574363708,0.0767334997653961,1.0,0.0,0.0,6.0,29.0,2.0,3.0,0.0,0.1717022806406021,-7.539662837982178
DHEWUXZIQZOUPI-UHFFFAOYSA-N,DHEWUXZIQZOUPI,COc1cc(OC)cc(C(=O)O/N=C(\N)c2ccncc2)c1,geom_drugs,True,batch2,-1.621875286102295,0.2839766442775726,1.4538995027542114,2.916379451751709,2.82735013961792,0.9543225765228271,1.0,0.8413913249969482,0.6818181872367859,0.0,2.314777135848999,0.0,0.0482020005583763,3.1822381019592285,0.485789030790329,0.0482058003544807,1.0,0.0,0.0,2.0,14.0,5.0,2.0,0.4289285838603973,0.1320952177047729,-1.621875286102295
DHHGZVYUCARAFR-OUKQBFOZSA-N,DHHGZVYUCARAFR,Cc1ccccc1/C=C/C12NC(=O)CN1c1ccccc1C2(C)C,geom_drugs,True,batch2,-5.736812114715576,0.2507999539375305,3.5826478004455566,4.703165054321289,2.128039121627808,1.098465919494629,1.0,1.0,0.5,0.0,2.288299083709717,0.0,0.0,5.008944988250732,0.559787929058075,0.0,0.7149798274040222,0.0,0.0,10.0,23.0,1.0,1.0,0.0,0.1373380124568939,-5.736812114715576
DHHNIMNDKODRPF-UHFFFAOYSA-O,DHHNIMNDKODRPF,COc1cc(COCC(O)C[NH+]2CCOCC2)cc(OC)c1OC,geom_drugs,True,batch2,-4.233068943023682,0.2684506177902221,1.707121729850769,1.2598295211791992,2.6344473361968994,1.166078805923462,1.0,1.0,0.5416666865348816,0.0,2.2924861907958984,0.0,0.0406422838568687,4.263994693756104,0.0,0.1078754588961601,0.7604109644889832,0.0,0.0,2.0,23.0,3.0,2.0,0.0772857144474983,0.1317961364984512,-4.233068943023682
DHINARXJUHIUTC-UHFFFAOYSA-N,DHINARXJUHIUTC,CCn1nc(C)c(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1C,geom_drugs,True,batch2,-3.566494464874268,0.2011009752750396,4.840146541595459,5.603513240814209,1.5197473764419556,0.9819068312644958,0.7731095552444458,0.6501182317733765,0.3636363744735718,0.0,2.308223485946656,0.0,0.0,7.247476577758789,0.1879503279924392,0.0,0.5770655274391174,0.0,0.0,3.0,13.0,2.0,0.0,0.2168571501970291,0.2106952518224716,-3.566494464874268
DHODRICJAWWBRG-UHFFFAOYSA-N,DHODRICJAWWBRG,Cc1cc(C(C)c2ccccc2)c(O)c(CN2CCOCC2)c1C,geom_drugs,True,batch2,-5.418127059936523,0.2401852011680603,4.60886287689209,4.378608703613281,0.6693174242973328,1.1606308221817017,1.0,0.9711086750030518,0.4583333432674408,1.0,1.69004487991333,0.0,0.0,3.0327816009521484,0.7578291296958923,0.0,1.0,0.0,0.0,6.0,19.0,1.0,1.0,0.0,0.1568176299333572,-5.418127059936523
DHOWIUDKAWCXFP-UHFFFAOYSA-N,DHOWIUDKAWCXFP,Cc1ccc(C(=O)C2CN(C)CC2C(=O)c2ccc(C)cc2)cc1,geom_drugs,True,batch2,-4.797220230102539,0.2781717777252197,3.953126192092896,4.747928142547607,1.857529878616333,1.124186396598816,1.0,1.0,0.5,0.0,2.206053733825684,0.0,0.0616131201386451,4.966212272644043,0.635465681552887,0.1343906968832016,1.0,0.0,0.0,6.0,19.0,1.0,1.0,0.0,0.4664232432842254,-4.797220230102539
DHRDDRIHTXQAJH-UHFFFAOYSA-N,DHRDDRIHTXQAJH,CCN1CCN(C(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)CC1,geom_drugs,True,batch2,-6.322620868682861,0.2517234683036804,1.617512345314026,2.976539373397827,2.6223063468933105,1.129491090774536,1.0,1.0,0.8636363744735718,0.0,2.2159323692321777,0.0,0.0029548550955951,6.702345848083496,0.1420536637306213,0.1268751770257949,0.2961865067481994,0.0,0.0,16.0,34.0,3.0,0.0,0.0,0.4809339940547943,-6.322620868682861
DHSUYTOATWAVLW-RXOUDOFYSA-N,DHSUYTOATWAVLW,CC1(C)C[C@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O)C(=O)O,geom_drugs,True,batch2,-4.304129123687744,0.3089420199394226,3.608776330947876,4.652344226837158,3.23733901977539,1.2024658918380735,1.0,0.8754721879959106,0.5,1.0,1.9193739891052248,0.0,0.1530648916959762,3.099849462509156,0.4399308562278747,0.1534491926431656,0.6506010890007019,0.0,0.0,5.0,19.0,3.0,3.0,0.4979999959468841,0.2315122485160827,-4.304129123687744
DHSUYTOATWAVLW-WFVMDLQDSA-N,DHSUYTOATWAVLW,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,geom_drugs,True,batch2,-3.9234914779663086,0.3080778419971466,3.6852118968963614,4.889686107635498,3.066732406616211,1.2019498348236084,1.0,0.8017104268074036,0.4583333432674408,1.0,1.8315438032150269,0.0,0.1511425822973251,3.241940259933472,0.6561223268508911,0.1512090563774109,0.4603007137775421,0.0,0.0,4.0,18.0,3.0,3.0,0.4979999959468841,0.2387440651655197,-3.9234914779663086
DHTMATZGAZRBJP-UHFFFAOYSA-N,DHTMATZGAZRBJP,Cc1ccc(CN2CCN(C(=O)CCc3ccccc3)CC2)cc1,geom_drugs,True,batch2,-5.633817672729492,0.305543839931488,3.7418270111083984,4.92258358001709,2.677073240280152,1.158738374710083,1.0,1.0,0.5416666865348816,0.0,2.345041036605835,0.0,0.1229993179440498,2.54411244392395,0.7139815092086792,0.1369650661945343,1.0,0.0,0.0,5.0,27.0,1.0,1.0,0.0,0.2257023751735687,-5.633817672729492
DHXIGPMOFAFMES-UHFFFAOYSA-N,DHXIGPMOFAFMES,CC1=C(C(N)=O)C(c2ccccc2F)n2nc(CCCO)nc2N1,geom_drugs,True,batch2,-4.309879302978516,0.2426194101572036,3.673429965972901,2.859520673751831,1.212836503982544,1.041691780090332,1.0,0.8195165395736694,0.5833333134651184,1.0,2.0617685317993164,0.0,0.0,2.408965349197388,0.4868462383747101,0.0,1.0,0.0,0.0,5.0,15.0,5.0,3.0,0.5483333468437195,0.1480295956134796,-4.309879302978516
DHXSBIDLCWKDPQ-UHFFFAOYSA-N,DHXSBIDLCWKDPQ,CCN(CCNC(=O)Nc1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch2,-5.390437602996826,0.2411314249038696,4.3534111976623535,3.7088139057159424,0.4961704909801483,1.0503512620925903,1.0,1.0,0.5454545617103577,2.0,2.0237371921539307,0.0,0.0198337566107511,4.929619312286377,0.5237816572189331,0.0418997965753078,0.6211722493171692,0.0,0.0,9.0,20.0,2.0,3.0,0.0,0.2547807395458221,-5.390437602996826
DHXVEOJIDJUIEQ-UHFFFAOYSA-N,DHXVEOJIDJUIEQ,N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2O)CC1,geom_drugs,True,batch2,-7.882915496826172,0.243314579129219,0.3308424651622772,1.477733135223389,3.2171103954315186,1.029534101486206,1.0,1.0,0.7916666865348816,1.0,1.5533238649368286,0.0,0.0,4.526096820831299,0.0358800292015075,0.0,0.4660040140151977,0.0,0.0,6.0,25.0,4.0,3.0,0.3203809559345245,0.3537075817584991,-7.882915496826172
DIAQKSHFXBKNPI-UHFFFAOYSA-N,DIAQKSHFXBKNPI,CN(C)c1nc(NCc2ccccc2)nc(SCC(N)=O)n1,geom_drugs,True,batch2,-5.879476070404053,0.2146290242671966,4.091371536254883,4.984770774841309,1.8229893445968628,1.0135626792907717,0.9206330180168152,0.7716982960700989,0.4545454680919647,2.0,1.8021588325500488,0.0,0.0,6.00423526763916,0.3707520961761474,0.0,0.1671439409255981,0.0,0.0,5.0,15.0,2.0,2.0,0.176333338022232,0.1604305058717727,-5.879476070404053
DIGKFLUHLAOROL-UHFFFAOYSA-N,DIGKFLUHLAOROL,CN(C)c1ccc(C(CNC(=O)c2cccs2)N(C)C)cc1,geom_drugs,True,batch2,-6.47174882888794,0.3051959574222564,3.3524293899536133,4.32329797744751,2.7505850791931152,1.0875985622406006,1.0,1.0,0.5909090638160706,1.0,2.021596670150757,0.0,0.1426242738962173,3.272534370422364,0.6811986565589905,0.1428119838237762,1.0,0.0,0.0,5.0,25.0,2.0,3.0,0.0,0.15638068318367,-6.47174882888794
DIJNOOIJWNLANI-UHFFFAOYSA-N,DIJNOOIJWNLANI,COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCOCC1,geom_drugs,True,batch2,-5.99046516418457,0.2363108247518539,4.271735668182373,5.379898071289063,2.371289253234864,1.0760717391967771,1.0,0.8932783007621765,0.5,2.0,1.8488309383392327,0.0,0.0111368438228964,5.587829113006592,0.3054298460483551,0.0463254153728485,0.5620388388633728,0.0,0.0,4.0,16.0,2.0,2.0,0.1126666665077209,0.1498195379972458,-5.99046516418457
DINSINZNUWRYTA-UHFFFAOYSA-N,DINSINZNUWRYTA,N#Cc1ccsc1NC(=O)CN1CCN(c2ccccc2O)CC1,geom_drugs,True,batch2,-6.755600929260254,0.2806511223316192,3.5558078289031982,4.260580062866211,3.2383978366851807,1.0822365283966064,1.0,1.0,0.5416666865348816,1.0,2.0985095500946045,0.0,0.0878038480877876,4.4540629386901855,0.3755887746810913,0.1300961673259735,1.0,0.0,0.0,5.0,23.0,3.0,2.0,0.1633333265781402,0.1918860375881195,-6.755600929260254
DIPBIKKKLNWSEW-UHFFFAOYSA-N,DIPBIKKKLNWSEW,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccn2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-6.277533054351807,0.3195466697216034,3.314453363418579,3.673201322555542,1.409268498420715,0.8469964265823364,1.0,0.7935730814933777,0.6363636255264282,0.0,2.1087124347686768,0.0,0.0399870164692401,4.291245460510254,0.4027973413467407,0.0538530424237251,1.0,0.0,0.0,3.0,14.0,5.0,1.0,0.7146969437599182,0.2819137871265411,-6.277533054351807
DIPRJQOYKSPXDD-UHFFFAOYSA-N,DIPRJQOYKSPXDD,O=[N+]([O-])c1ccc(N2CCN(Cc3ccncc3)CC2)cc1,geom_drugs,True,batch2,-6.1174726486206055,0.3145831525325775,0.7597429156303406,2.110188245773315,2.898364543914795,0.982967734336853,1.0,1.0,0.6818181872367859,0.0,2.219089984893799,0.0,0.1264430433511734,2.5226588249206543,0.7463002800941467,0.1418102383613586,1.0,0.0,0.0,7.0,26.0,3.0,2.0,0.0209166668355464,0.1529974192380905,-6.1174726486206055
DIPSEAFNDRHTHL-UHFFFAOYSA-N,DIPSEAFNDRHTHL,CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCOCC3)cc21,geom_drugs,True,batch2,-4.281143665313721,0.2130973786115646,5.241049289703369,4.277840614318848,0.6798048615455627,1.0453907251358032,0.8426487445831299,0.468513935804367,0.4583333432674408,0.0,2.171952247619629,0.0,0.0,1.4955384731292725,0.5332064032554626,0.0,0.6948299407958984,0.0,0.0,2.0,7.0,5.0,1.0,0.3522619009017944,0.1508529931306839,-4.281143665313721
DIQXSQBRJVYNJI-UHFFFAOYSA-N,DIQXSQBRJVYNJI,COCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2C)n1,geom_drugs,True,batch2,-4.397058486938477,0.273632138967514,3.428251028060913,3.669816493988037,1.1836644411087036,0.988473117351532,1.0,0.9711086750030518,0.5909090638160706,0.0,2.228186845779419,0.0,0.0369786024093627,3.761783838272095,0.3861254751682281,0.040014412254095,0.7583443522453308,0.0,0.0,8.0,18.0,3.0,0.0,0.3242142796516418,0.168486401438713,-4.397058486938477
DISFOFHRXVIELB-UHFFFAOYSA-N,DISFOFHRXVIELB,COc1cc(CNc2ccc3c(c2)CCC3)cc(OC)c1O,geom_drugs,True,batch2,-6.2453484535217285,0.2444425672292709,2.834522724151612,2.5705087184906006,2.392742395401001,1.0139068365097046,1.0,1.0,0.6363636255264282,1.0,1.9416232109069824,0.0,0.0,7.253435134887695,0.4030203819274902,0.0,0.5173043012619019,1.0,0.9947546124458312,7.0,25.0,1.0,3.0,0.0,0.1501003354787826,-6.2453484535217285
DIXHZOQDZWHDET-UHFFFAOYSA-N,DIXHZOQDZWHDET,Cc1ccc(C2=NNC(C(O)C(O)C(O)C(O)CO)S2)cc1,geom_drugs,True,batch2,-7.401872158050537,0.2233602106571197,0.8278643488883972,1.634175419807434,3.4171316623687744,1.0288171768188477,1.0,0.9670400023460388,0.7272727489471436,3.0,1.771279215812683,0.0,0.0,3.494629383087158,0.1438587009906768,0.0,0.232659175992012,1.0,0.6269806623458862,7.0,17.0,4.0,4.0,0.6241904497146606,0.1908905655145645,-7.401872158050537
DJBARJXKFZWMOY-UHFFFAOYSA-N,DJBARJXKFZWMOY,C=CCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch2,-5.843985557556152,0.2574679255485534,0.8777496218681335,1.6942516565322876,2.6746068000793457,1.0146809816360474,1.0,1.0,0.6818181872367859,0.0,2.162941217422486,0.0,0.006862764712423,4.6944499015808105,0.6392606496810913,0.0119945891201496,0.2517605423927307,0.0,0.0,3.0,22.0,3.0,2.0,0.0,0.1944242864847183,-5.843985557556152
DJDMRVXDWZOFSB-UHFFFAOYSA-N,DJDMRVXDWZOFSB,O=[N+]([O-])c1ccc(NC(=S)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,-6.082761287689209,0.2486047446727752,4.887372016906738,5.227630138397217,0.7442901730537415,0.9762580394744872,1.0,0.9970521926879884,0.5454545617103577,1.0,2.0782365798950195,0.0,0.0,9.193719863891602,0.291964441537857,0.0,0.6210130453109741,0.0,0.0,6.0,20.0,2.0,2.0,0.0,0.1438406407833099,-6.082761287689209
DJDQRHHPFUJFGF-UHFFFAOYSA-N,DJDQRHHPFUJFGF,CCOc1ccc(NC(=O)CCN2C(=S)NC(C)(C)CC2C)cc1,geom_drugs,True,batch2,-6.323173522949219,0.240075334906578,0.5032079219818115,1.925612092018128,3.33317232131958,1.1956415176391602,1.0,1.0,0.75,1.0,1.911554813385009,0.0,0.0,0.8378292322158813,0.8783302307128906,0.0,1.0,1.0,0.3856634199619293,6.0,24.0,4.0,2.0,0.0,0.160197451710701,-6.323173522949219
DJDVPDRDTFFCDM-UHFFFAOYSA-N,DJDVPDRDTFFCDM,O=C(CN1CCOc2ccccc21)NCc1ccc(F)cc1,geom_drugs,True,batch2,-5.684009552001953,0.2602113485336303,2.342472791671753,3.66485047340393,2.571084976196289,0.965878129005432,1.0,1.0,0.6818181872367859,0.0,2.2679474353790283,0.0,0.0,3.8234951496124254,0.2206858694553375,0.0,1.0,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1473304629325866,-5.684009552001953
DJEWTHPWHALYFT-UHFFFAOYSA-N,DJEWTHPWHALYFT,CCN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1,geom_drugs,True,batch2,-4.912009239196777,0.3052765727043152,2.65309739112854,3.7566580772399902,3.114121437072754,1.070881724357605,1.0,0.6719930768013,0.5,1.0,2.0292022228240967,0.0,0.1418386548757553,3.191197633743286,0.4009680449962616,0.1418413966894149,0.5604446530342102,0.0,0.0,8.0,13.0,4.0,1.0,0.0410000011324882,0.1714468896389007,-4.912009239196777
DJFHXCQDOPXQJX-UHFFFAOYSA-N,DJFHXCQDOPXQJX,Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCN(C)C)CC2,geom_drugs,True,batch2,-4.49257230758667,0.19631128013134,4.737411022186279,4.942135810852051,1.0954666137695312,1.0855053663253784,0.7690408825874329,0.6460495591163635,0.375,0.0,2.131406307220459,0.0,0.0066422568634152,6.322941303253174,0.4238863587379455,0.0760691240429878,0.931165099143982,0.0,0.0,4.0,12.0,2.0,2.0,0.0,0.2354839742183685,-4.49257230758667
DJKJVWJQAVGLHJ-YPMHNXCESA-N,DJKJVWJQAVGLHJ,Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1,geom_drugs,True,batch2,-5.522900581359863,0.2509451806545257,4.918947696685791,3.933007001876831,1.2216148376464844,1.0941648483276367,1.0,1.0,0.4583333432674408,0.0,2.118748426437378,0.0,0.0001457832549931,8.340415954589844,0.6559309363365173,0.1078060865402221,0.0299838986247777,0.0,0.0,6.0,21.0,1.0,1.0,0.0452777780592441,0.1224235221743583,-5.522900581359863
DJQPANGAHQCECF-UHFFFAOYSA-N,DJQPANGAHQCECF,CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1ccc(C#N)s1,geom_drugs,True,batch2,-5.473911762237549,0.2661156356334686,4.012359619140625,3.1454105377197266,1.8924314975738523,1.0443583726882937,1.0,1.0,0.5416666865348816,0.0,2.1573686599731445,0.0,0.030289364978671,4.634860038757324,0.5192286372184753,0.0506785325706005,0.4222340881824493,0.0,0.0,10.0,23.0,2.0,2.0,0.2821428477764129,0.168447345495224,-5.473911762237549
DJQQMCZKZUCDHE-UHFFFAOYSA-N,DJQQMCZKZUCDHE,COc1ccc(OC)c(NC(=S)NCCN2CCOCC2)c1,geom_drugs,True,batch2,-4.635854721069336,0.2514745891094208,1.960986971855164,3.2644686698913574,2.525097846984864,1.0700501203536987,1.0,0.949233889579773,0.6363636255264282,0.0,2.3218319416046143,0.0,0.0,3.5263354778289795,0.0,0.0,0.7249470353126526,0.0,0.0,12.0,20.0,4.0,3.0,0.0,0.0943025574088096,-4.635854721069336
DJTPXVULNONQRD-UHFFFAOYSA-N,DJTPXVULNONQRD,N/C(=N/O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1,geom_drugs,True,batch2,-5.227119445800781,0.2449683547019958,4.418588161468506,4.819594860076904,1.3879742622375488,1.0109246969223022,1.0,0.8495286703109741,0.5,1.0,1.8187512159347528,0.0,0.0006137873861007,7.51249361038208,0.0316965654492378,0.1283089369535446,0.4774734079837799,0.0,0.0,3.0,18.0,3.0,2.0,0.273499995470047,0.1360285133123397,-5.227119445800781
DJTSRFHJMSSTSS-UHFFFAOYSA-O,DJTSRFHJMSSTSS,OC(COc1c(F)cc(Br)cc1F)C[NH+]1CCc2ccccc2C1,geom_drugs,True,batch2,-6.941808223724365,0.2900779843330383,2.9055726528167725,3.2970104217529297,1.810414433479309,1.101075291633606,1.0,1.0,0.625,1.0,1.8266867399215696,0.0,0.1096068024635315,3.858386754989624,0.5136765837669373,0.1221521869301796,1.0,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.2236086279153823,-6.941808223724365
DJUFVMOZLWPIIP-UHFFFAOYSA-N,DJUFVMOZLWPIIP,Cc1ccc(NC2CCCN(C(=O)CN3CCOC3=O)C2)cc1C,geom_drugs,True,batch2,-6.2207746505737305,0.2510203719139099,3.200117826461792,3.139242887496948,1.079697847366333,1.1283727884292605,1.0,1.0,0.6666666865348816,1.0,1.86327600479126,0.0,0.0235913023352623,1.5417858362197876,0.6191267371177673,0.0469130873680114,0.7396339774131775,0.0,0.0,5.0,22.0,6.0,3.0,0.0313333347439765,0.1724639683961868,-6.2207746505737305
DJUHCNIOYKAEKS-UHFFFAOYSA-N,DJUHCNIOYKAEKS,O=C1C2CCCN2C(c2ccc(Cl)cc2)N1c1ccccn1,geom_drugs,True,batch2,-4.237818241119385,0.2461052536964416,4.443724155426025,5.095098495483398,1.514628529548645,0.9805878400802612,0.7336087822914124,0.7336087822914124,0.3636363744735718,1.0,1.8893917798995967,0.0,0.1437836438417434,3.021164894104004,0.7497726678848267,0.1449378728866577,1.0,0.0,0.0,5.0,13.0,0.0,1.0,0.0,0.1691867262125015,-4.237818241119385
DJWRJDGOSLAKAG-UHFFFAOYSA-N,DJWRJDGOSLAKAG,Cc1ccccc1C(=O)NC(=S)NCC(=O)c1ccccc1,geom_drugs,True,batch2,-4.578993797302246,0.2552171945571899,1.9395259618759155,3.314680576324463,2.4213767051696777,1.005075216293335,1.0,0.9192217588424684,0.6818181872367859,0.0,2.4212019443511963,0.0,0.0,5.051966667175293,0.2107841372489929,0.0,0.3817265331745147,0.0,0.0,5.0,17.0,4.0,1.0,0.0,0.0973175093531608,-4.578993797302246
DJWSPPLIMRUHDU-LBPRGKRZSA-O,DJWSPPLIMRUHDU,CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N([NH3+])CC(=O)N21,geom_drugs,True,batch2,-5.961843490600586,0.2389334291219711,4.469616413116455,4.853148460388184,1.401728272438049,0.9657061100006104,0.9547739028930664,0.86733478307724,0.5,1.0,1.913906812667847,0.0,0.0,7.306087017059326,0.1789515316486358,0.0,0.4557892680168152,0.0,0.0,5.0,15.0,1.0,1.0,0.0668055564165115,0.2007353603839874,-5.961843490600586
DJXRUZNCINQKPH-PTNGSMBKSA-N,DJXRUZNCINQKPH,COc1ccc(/C=C2\N=C(c3ccccc3)NNC2=O)cc1,geom_drugs,True,batch2,-5.038431167602539,0.2238825559616089,4.655098915100098,5.680209159851074,3.419809579849243,0.9493619799613952,0.882423460483551,0.6460495591163635,0.4545454680919647,1.0,2.004325151443481,0.0,0.0,5.810067176818848,0.308305561542511,0.0,0.3943344354629516,0.0,0.0,3.0,12.0,3.0,0.0,0.0272000003606081,0.1630019396543502,-5.038431167602539
DJYNISJHTBZJKX-UHFFFAOYSA-N,DJYNISJHTBZJKX,O=C(Nc1cccc(Cl)c1)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch2,-5.249634742736816,0.2457481324672699,4.511412620544434,4.841862201690674,0.7808502912521362,0.9996559023857116,1.0,0.9711086750030518,0.5909090638160706,1.0,2.010143518447876,0.0,0.0,5.63192892074585,0.3746110498905182,0.0,0.9288080334663392,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.1460260152816772,-5.249634742736816
DKAXCXMOXXOTKQ-UHFFFAOYSA-N,DKAXCXMOXXOTKQ,S=C(Nc1ccccc1Oc1ccccc1)NC1CCCC1,geom_drugs,True,batch2,-5.811959743499756,0.2326654642820358,4.261927604675293,4.663843631744385,0.8980661034584045,1.040802836418152,1.0,0.8932783007621765,0.5454545617103577,2.0,1.818962812423706,0.0,0.0,6.6237406730651855,0.262769877910614,0.0,0.2849775552749634,0.0,0.0,3.0,16.0,2.0,3.0,0.0,0.198445126414299,-5.811959743499756
DKCSDHNRKBEQHY-UHFFFAOYSA-N,DKCSDHNRKBEQHY,COc1ccc(F)cc1C(=O)C1CCCN(Cc2cnc(C)s2)C1,geom_drugs,True,batch2,-3.8251140117645264,0.2918480932712555,4.570254802703857,4.625257968902588,0.6046006679534912,1.1167598962783811,1.0,0.8754721879959106,0.4583333432674408,0.0,2.271995306015014,0.0,0.0918191969394683,3.921975135803223,0.5054910778999329,0.1045989394187927,1.0,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1643606126308441,-3.8251140117645264
DKCVZWQRTVXRGB-UHFFFAOYSA-N,DKCVZWQRTVXRGB,CCN(CC)c1nc(C)c(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)s1,geom_drugs,True,batch2,-4.693173885345459,0.2502964735031128,4.665987014770508,4.625240325927734,0.4003486633300781,1.1414194107055664,1.0,0.949233889579773,0.5416666865348816,0.0,2.157231330871582,0.0,0.0,7.647945404052734,0.517626941204071,0.0,0.4029079973697662,0.0,0.0,11.0,20.0,3.0,2.0,0.0941666662693023,0.2213412821292877,-4.693173885345459
DKFDCHYVRSKAQJ-UHFFFAOYSA-N,DKFDCHYVRSKAQJ,Cc1cccc(OCC(=O)Nc2ccccc2N2CCCCC2)c1,geom_drugs,True,batch2,-4.837343215942383,0.2504405379295349,2.642862319946289,3.8159356117248535,2.7337446212768555,1.1247024536132812,1.0,0.9929835200309752,0.5833333134651184,0.0,2.3844709396362305,0.0,0.0,3.216219902038574,0.4772689640522003,0.0,0.6346758604049683,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1422924399375915,-4.837343215942383
DKFMYTUWVPWBLF-UHFFFAOYSA-N,DKFMYTUWVPWBLF,O=C(CC(Nc1cccc(Cl)c1Cl)C(=O)O)c1ccccc1,geom_drugs,True,batch2,-5.582465171813965,0.2556234300136566,1.6189286708831787,3.0612902641296387,2.6443378925323486,1.0008889436721802,1.0,1.0,0.8181818127632141,0.0,2.423369646072388,0.0,0.0,3.0142455101013184,0.0,0.0,0.6995159387588501,0.0,0.0,6.0,23.0,4.0,3.0,0.1066666692495346,0.1786293387413025,-5.582465171813965
DKJCDZLSNIOTLE-UHFFFAOYSA-N,DKJCDZLSNIOTLE,COc1ccccc1CNC(=O)CN(C)Cc1ccc(SC)cc1,geom_drugs,True,batch2,-4.902220249176025,0.2401276677846908,4.425337791442871,4.800713062286377,3.3232038021087646,1.175369143486023,1.0,1.0,0.5,1.0,1.7832841873168943,0.0,0.0,6.619131565093994,0.1402311325073242,0.0,0.2762868702411651,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.0962948054075241,-4.902220249176025
DKKXIGYOCFLWSS-UHFFFAOYSA-N,DKKXIGYOCFLWSS,CCCN1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch2,-5.765249729156494,0.2637701034545898,0.7548147439956665,2.122142791748047,3.203472852706909,0.9997705817222596,1.0,1.0,0.7272727489471436,0.0,2.2430975437164307,0.0,0.0178525876253843,1.9410651922225952,0.1902084499597549,0.0530653893947601,1.0,0.0,0.0,8.0,25.0,4.0,3.0,0.0,0.1626864373683929,-5.765249729156494
DKLSLEXXMKHUHL-UHFFFAOYSA-N,DKLSLEXXMKHUHL,C=CCNc1nc(Cl)nc(Nc2ccc(OC)cc2OC)n1,geom_drugs,True,batch2,-5.106601238250732,0.2366528213024139,3.126089811325073,4.336500644683838,2.280314922332764,0.9913405179977416,1.0,0.8973469734191895,0.6363636255264282,2.0,1.936380743980408,0.0,0.0,4.902606964111328,0.2378116250038147,0.0,0.6277049779891968,0.0,0.0,4.0,18.0,5.0,3.0,0.2522619068622589,0.1341318041086197,-5.106601238250732
DKMHMWBVBCASKE-UHFFFAOYSA-O,DKMHMWBVBCASKE,COc1cccc(C[NH+]2CCC(C(=O)N3CCC(C)CC3)CC2)c1,geom_drugs,True,batch2,-5.992857456207275,0.2963680624961853,2.448138236999512,3.5180470943450928,2.607651948928833,1.201577067375183,1.0,1.0,0.625,0.0,2.246938943862915,0.0,0.1028971821069717,4.168395519256592,0.4305196702480316,0.1300836652517318,1.0,0.0,0.0,7.0,31.0,3.0,1.0,0.0,0.1648842990398407,-5.992857456207275
DKODWWWXNVZULB-UONOGXRCSA-N,DKODWWWXNVZULB,N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccsc2)[C@H]2COCC=C12,geom_drugs,True,batch2,-3.46951961517334,0.1262232661247253,6.215137004852295,6.007751941680908,0.2446174770593643,0.9606308341026306,0.46043661236763,0.3728773891925812,0.2272727340459823,0.0,2.35784912109375,0.0,0.0,6.902446746826172,0.1547708362340927,0.0,0.5367671847343445,0.0,0.0,4.0,7.0,0.0,1.0,0.0,0.1426622420549392,-3.46951961517334
DKRCUFUCLBTBDH-UHFFFAOYSA-N,DKRCUFUCLBTBDH,O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(Br)cc1,geom_drugs,True,batch2,-5.991557121276856,0.2479418665170669,3.996320009231568,4.823324680328369,3.4011921882629395,1.1278280019760132,1.0,0.9751774072647096,0.5416666865348816,1.0,2.095222234725952,0.0,0.0167386326938867,5.283003330230713,0.0,0.0990467742085456,0.3418119847774505,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.2169913947582245,-5.991557121276856
DKTLINJHZYTANH-UHFFFAOYSA-N,DKTLINJHZYTANH,CC(C)CN1CCN(Cc2cccc3cccnc23)CC1CCO,geom_drugs,True,batch2,-6.378419399261475,0.2428752779960632,2.276829481124878,1.4581847190856934,2.1511597633361816,1.184000015258789,1.0,1.0,0.6666666865348816,3.0,1.826134443283081,0.0,0.050606794655323,4.054527759552002,0.1359397172927856,0.121484600007534,0.1263016462326049,0.0,0.0,15.0,24.0,3.0,2.0,0.0,0.1631637811660766,-6.378419399261475
DKUBBFRXGFQXFP-UHFFFAOYSA-N,DKUBBFRXGFQXFP,COc1ccc(CN(C)CC(=O)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,-4.290797233581543,0.3015873730182647,3.315684080123902,4.423785209655762,2.1543900966644287,1.127397894859314,1.0,1.0,0.625,0.0,2.108548879623413,0.0,0.1137194111943245,3.6316094398498535,0.5044919848442078,0.1191407814621925,1.0,0.0,0.0,5.0,23.0,4.0,3.0,0.0,0.1469156146049499,-4.290797233581543
DKUXDICLAGEQET-UHFFFAOYSA-N,DKUXDICLAGEQET,Cc1cc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])cc1C,geom_drugs,True,batch2,-5.225405216217041,0.2070673406124115,4.170310020446777,5.056106090545654,3.209757328033448,0.9797849655151368,0.8758305907249451,0.3469339311122894,0.5,2.0,1.9614765644073489,0.0,0.0,7.768559455871582,0.0,0.0,0.5563564896583557,1.0,0.4981649219989776,3.0,5.0,5.0,1.0,0.6670833230018616,0.1483394652605056,-5.225405216217041
DKWIBALOEWHKTG-UHFFFAOYSA-O,DKWIBALOEWHKTG,OCC[NH+](CCO)CC(O)Cn1c2ccccc2c2ccccc21,geom_drugs,True,batch2,-4.697103023529053,0.2865952551364898,3.6173717975616455,4.5249924659729,2.001270771026612,1.1287741661071775,1.0,0.8795408606529236,0.4583333432674408,1.0,2.007991075515747,0.0,0.1026550456881523,2.2414419651031494,0.1270002126693725,0.1291639804840088,0.3779452443122864,1.0,0.2986803948879242,10.0,21.0,4.0,3.0,0.1341333389282226,0.1738054752349853,-4.697103023529053
DKXWGEJLERNXJL-UHFFFAOYSA-N,DKXWGEJLERNXJL,CCCC1=C(C(=O)OCC)C(c2ccco2)C(C#N)=C(N)O1,geom_drugs,True,batch2,-3.239748954772949,0.2105357348918914,4.87584114074707,4.606170654296875,0.4025934040546417,0.9954408407211304,0.7730626463890076,0.5422756671905518,0.4545454680919647,0.0,2.218316555023194,0.0,0.0246166680008173,4.820813655853272,0.6610920429229736,0.0474740304052829,0.8836770057678223,0.0,0.0,4.0,8.0,3.0,4.0,0.3206666707992553,0.1764941960573196,-3.239748954772949
DKYAQMJDJVNJCH-UHFFFAOYSA-O,DKYAQMJDJVNJCH,CCC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2ccc(Cl)nn2)cc1,geom_drugs,True,batch2,-4.099006652832031,0.2570787370204925,3.661654233932495,3.6469569206237793,1.3437672853469849,0.9877562522888184,1.0,0.8973469734191895,0.5,0.0,2.5311849117279053,0.0,0.0,5.731683254241943,0.340911716222763,0.0,0.7851685881614685,0.0,0.0,3.0,18.0,2.0,1.0,0.2172857075929641,0.1199627071619033,-4.099006652832031
DKYPMUVYJDVIAD-UHFFFAOYSA-N,DKYPMUVYJDVIAD,O=c1c2cc(F)ccc2[nH]c(=S)n1CCCN1CCOCC1,geom_drugs,True,batch2,-5.8691182136535645,0.2907446324825287,1.6580866575241089,3.119647264480591,2.921149969100952,0.9998279809951782,1.0,1.0,0.8181818127632141,1.0,1.746160626411438,0.0,0.1000311896204948,2.158125877380371,0.8503167629241943,0.1312176585197448,0.4814472794532776,0.0,0.0,11.0,26.0,5.0,3.0,0.0,0.1073383465409278,-5.8691182136535645
DKYQNXVTHXTNJP-UHFFFAOYSA-N,DKYQNXVTHXTNJP,Cc1ccccc1C(=O)NC(=S)N(C)CCc1ccccn1,geom_drugs,True,batch2,-4.379287242889404,0.2499432265758514,3.979620933532715,4.386565208435059,1.253692865371704,1.0393692255020142,0.9888078570365906,0.8454599976539612,0.5,0.0,2.1456527709960938,0.0,0.0,3.9641904830932617,0.2925328612327575,0.0,0.8216875195503235,0.0,0.0,9.0,15.0,2.0,1.0,0.0,0.2276065200567245,-4.379287242889404
DKYWNOCPDXGMIP-UHFFFAOYSA-N,DKYWNOCPDXGMIP,NS(=O)(=O)c1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch2,-5.515495777130127,0.2419125139713287,2.340806484222412,3.791680812835693,2.774880886077881,1.0574337244033811,1.0,0.9192217588424684,0.625,1.0,1.8095052242279053,0.0,0.0,8.378929138183594,0.0,0.0,0.9402962923049928,0.0,0.0,5.0,17.0,4.0,4.0,0.4064761996269226,0.2765883803367615,-5.515495777130127
DLAVOLMRESVKFN-UHFFFAOYSA-N,DLAVOLMRESVKFN,CCc1cccc(C)c1NC(=S)N1CCCCC1c1cccnc1,geom_drugs,True,batch2,-5.167284965515137,0.2201322317123413,4.08447265625,4.634309768676758,1.648003339767456,1.1739928722381592,1.0,0.8235852122306824,0.5,3.0,1.883065104484558,0.0,0.0,4.116631984710693,0.3329587578773498,0.0,0.8336718678474426,0.0,0.0,7.0,17.0,3.0,2.0,0.0,0.1947366893291473,-5.167284965515137
DLETVWZIMQKSRP-UHFFFAOYSA-N,DLETVWZIMQKSRP,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1,geom_drugs,True,batch2,-4.90172004699707,0.2283702790737152,3.8337206840515137,4.507114410400391,2.0353074073791504,1.123612880706787,0.946696639060974,0.7716982960700989,0.4545454680919647,1.0,1.8557868003845213,0.0,0.0027649973053485,6.764658451080322,0.0,0.1325400173664093,0.6547030806541443,0.0,0.0,9.0,15.0,1.0,2.0,0.0,0.1931205838918686,-4.90172004699707
DLHANEPQCKBCFI-UHFFFAOYSA-N,DLHANEPQCKBCFI,O=C(CCC1CCN(Cc2ccccc2Cl)CC1)NC1CC1,geom_drugs,True,batch2,-5.743686676025391,0.2813321053981781,3.181910276412964,2.88222074508667,1.0709288120269775,1.1063799858093262,1.0,1.0,0.6363636255264282,0.0,2.2898356914520264,0.0,0.0681372061371803,3.2982072830200195,0.0,0.1366033852100372,0.3719100654125213,0.0,0.0,10.0,27.0,1.0,2.0,0.0,0.250689297914505,-5.743686676025391
DLIMQMFEKLIBNI-UHFFFAOYSA-O,DLIMQMFEKLIBNI,CCN(CC)CC[NH+]1CCn2c3c(c4cc(C)ccc42)CCCC31,geom_drugs,True,batch2,-5.3136162757873535,0.2876349687576294,0.5054284930229187,1.985109210014344,3.325366735458374,1.202924728393555,1.0,1.0,0.7916666865348816,1.0,2.0602431297302246,0.0,0.1057176068425178,3.4557478427886963,0.6070914268493652,0.1074604839086532,0.6478409767150879,0.0,0.0,19.0,33.0,3.0,2.0,0.0,0.2011417895555496,-5.3136162757873535
DLJABJIMQXRAGE-UHFFFAOYSA-N,DLJABJIMQXRAGE,COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1Br,geom_drugs,True,batch2,-5.274203777313232,0.2304939925670623,4.604030132293701,5.001344680786133,3.172699451446533,1.0213333368301392,0.9864938855171204,0.8487329483032227,0.5,2.0,1.987028241157532,0.0,0.0,4.697600841522217,0.3110679388046264,0.0,0.699302613735199,0.0,0.0,4.0,14.0,2.0,1.0,0.0216666664928197,0.1523447036743164,-5.274203777313232
DLKPJVHDHSJTNE-UHFFFAOYSA-N,DLKPJVHDHSJTNE,COCCCN(C(=S)Nc1cccc(Cl)c1)C(C)c1ccncc1,geom_drugs,True,batch2,-3.251208543777466,0.2501071095466614,4.793847560882568,4.312860012054443,0.2595685422420501,1.1821935176849363,1.0,0.927359104156494,0.4166666567325592,0.0,2.25028133392334,0.0,0.0,4.449981212615967,0.475929856300354,0.0,0.824551522731781,0.0,0.0,5.0,21.0,2.0,3.0,0.0,0.197700098156929,-3.251208543777466
DLKWQLBJRDEHDN-UHFFFAOYSA-N,DLKWQLBJRDEHDN,CC(=O)Nc1ccc(NC(=O)CN2CCCC(C)C2)c(Cl)c1,geom_drugs,True,batch2,-6.129687309265137,0.2514724135398865,2.144483804702759,2.4755568504333496,1.808157205581665,1.0640000104904177,1.0,0.85518878698349,0.6818181872367859,3.0,1.8646842241287231,0.0,0.0662233904004097,4.325205326080322,0.5624719858169556,0.0908814072608947,1.0,0.0,0.0,10.0,14.0,5.0,3.0,0.0240000002086162,0.1715911775827407,-6.129687309265137
DLKYYKCXGYDUHW-UHFFFAOYSA-N,DLKYYKCXGYDUHW,CCc1nnc(NC(=O)CN2CCN(c3ccc(Cl)cc3)CC2)s1,geom_drugs,True,batch2,-5.63468599319458,0.2925200760364532,3.1705007553100586,3.96345329284668,3.143920660018921,1.1351971626281738,1.0,1.0,0.5833333134651184,0.0,2.2931861877441406,0.0,0.0937244892120361,4.284963607788086,0.4234358370304107,0.1257940530776977,0.9219200611114502,0.0,0.0,6.0,25.0,2.0,1.0,0.0075555555522441,0.2394979894161224,-5.63468599319458
DLNNPIBRKXGQJO-UHFFFAOYSA-N,DLNNPIBRKXGQJO,Cc1ccccc1CCNC(=O)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch2,-4.99245548248291,0.2504234611988067,4.32631254196167,4.286287307739258,0.6599124670028687,1.126394271850586,1.0,1.0,0.5,0.0,2.236145496368408,0.0,0.0,4.625807762145996,0.4333130717277527,0.0,1.0,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.1988757401704788,-4.99245548248291
DLNVOOZGDOEQHZ-CAPFRKAQSA-N,DLNVOOZGDOEQHZ,CC(=O)/C(=N\Nc1cccc(C)c1)C(=S)Nc1ccccc1,geom_drugs,True,batch2,-5.64215612411499,0.1954191625118255,4.550156593322754,4.657654762268066,1.747580885887146,1.023713231086731,0.8468713164329529,0.6979365348815918,0.409090906381607,2.0,1.9105228185653689,0.0,0.0,4.457260608673096,0.0,0.0,0.5697321891784668,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.3352681398391723,-5.64215612411499
DLQKITNVXLVJOA-UHFFFAOYSA-O,DLQKITNVXLVJOA,Cc1cc(C)c(C)c(S(=O)(=O)N(C)C2CC[NH+](C)CC2)c1C,geom_drugs,True,batch2,-4.089674949645996,0.2677821815013885,4.188468456268311,3.760800361633301,0.5966012477874756,1.1388673782348633,1.0,0.9792460799217224,0.5454545617103577,0.0,2.185410022735596,0.0,0.0388154834508895,0.9812695384025574,0.8328059911727905,0.1328884959220886,1.0,0.0,0.0,8.0,23.0,3.0,1.0,0.0,0.1847513020038604,-4.089674949645996
DLSBUQPZQQUCMO-UHFFFAOYSA-O,DLSBUQPZQQUCMO,O=C(C[NH2+]Cc1ccccc1)NC1C2CC3CC(C2)CC1C3,geom_drugs,True,batch2,-6.084309577941895,0.2660442292690277,3.605534791946411,3.790388584136963,1.9273794889450075,1.0691039562225342,1.0,1.0,0.6363636255264282,1.0,1.684863805770874,0.0,0.0545338578522205,5.185868740081787,0.4229363799095154,0.1461656242609024,1.0,0.0,0.0,8.0,28.0,2.0,2.0,0.0,0.1479055136442184,-6.084309577941895
DLUIAEYYQAKCEL-UHFFFAOYSA-N,DLUIAEYYQAKCEL,COc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c1,geom_drugs,True,batch2,-4.908761501312256,0.2509036660194397,3.9803333282470703,5.07792854309082,2.744013547897339,1.092931866645813,1.0,0.9232904314994812,0.4583333432674408,0.0,2.2612175941467285,0.0,0.0,5.738176345825195,0.3074258863925934,0.0,0.7040188312530518,0.0,0.0,7.0,19.0,2.0,2.0,0.0437222234904766,0.1338037848472595,-4.908761501312256
DLUSHUOUCXORQQ-UHFFFAOYSA-N,DLUSHUOUCXORQQ,CCOc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1,geom_drugs,True,batch2,-5.123720169067383,0.2501799762248993,4.939236164093018,5.445021152496338,3.0058624744415283,1.1617777347564695,1.0,1.0,0.5,0.0,2.173151731491089,0.0,0.0,6.199677467346191,0.2200731635093689,0.0,0.3036468029022217,0.0,0.0,6.0,24.0,1.0,2.0,0.0,0.1747984886169433,-5.123720169067383
FMFVWJWZRXZWQT-UHFFFAOYSA-N,FMFVWJWZRXZWQT,Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C,geom_drugs,True,batch2,-4.601129531860352,0.2462899684906005,3.463154554367065,3.833293676376343,1.9720709323883057,0.994551956653595,1.0,0.8235852122306824,0.6363636255264282,1.0,2.000345230102539,0.0,0.0,6.596807956695557,0.4513162076473236,0.0,0.6102225184440613,0.0,0.0,9.0,16.0,4.0,3.0,0.2616190612316131,0.2093111723661422,-4.601129531860352
FMLAYTGETSAEDD-UHFFFAOYSA-N,FMLAYTGETSAEDD,CC(C)(CSc1nncn1N)NS(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,-6.0207839012146,0.2423388063907623,0.7866743803024292,2.1885125637054443,2.9507288932800293,1.0474265813827517,1.0,1.0,0.7727272510528564,1.0,1.8790160417556765,0.0,0.0,1.0116546154022217,0.8156634569168091,0.0,1.0,0.0,0.0,11.0,22.0,4.0,1.0,0.4085714221000671,0.3475725650787353,-6.0207839012146
FMLUAKSJMUPACD-XYOKQWHBSA-N,FMLUAKSJMUPACD,O=C1NC(=S)N/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-5.784417629241943,0.2582114934921264,4.061521530151367,4.244136333465576,1.5128986835479736,0.9136917591094972,0.9805635213851928,0.7457547783851624,0.5454545617103577,1.0,1.7319382429122925,0.0,0.0013639909448102,7.381803512573242,0.3486588895320892,0.1080165952444076,0.4708152711391449,0.0,0.0,3.0,14.0,4.0,0.0,0.2780952453613281,0.1428959518671035,-5.784417629241943
FMLZAWVULLUWJZ-UHFFFAOYSA-N,FMLZAWVULLUWJZ,COCc1cc(=O)[nH]c(/N=C(\N)Nc2c(F)cccc2F)n1,geom_drugs,True,batch2,-5.628234386444092,0.2544612884521484,2.907320261001587,2.6610095500946045,1.0358963012695312,0.9074981808662416,1.0,0.6719930768013,0.6363636255264282,2.0,1.90784239768982,0.0,0.0,1.989330172538757,0.1959664970636367,0.0,0.5519466400146484,0.0,0.0,10.0,13.0,7.0,1.0,0.7565000057220459,0.1346988081932068,-5.628234386444092
FMNDGZLUOKVKKK-UHFFFAOYSA-O,FMNDGZLUOKVKKK,CCOC(=O)C([NH3+])CSC1CC(=O)N(c2ccc(OC)cc2)C1=O,geom_drugs,True,batch2,-7.47631311416626,0.2408637404441833,1.2004512548446655,2.437919855117798,3.3277008533477783,1.1106523275375366,1.0,1.0,0.6666666865348816,1.0,2.0617477893829346,0.0,0.0005668120575137,7.036489009857178,0.1206482499837875,0.0449289120733737,0.8252979516983032,0.0,0.0,3.0,20.0,4.0,1.0,0.3861904740333557,0.1949520409107208,-7.47631311416626
FMNNHWMRDFJLSD-UHFFFAOYSA-N,FMNNHWMRDFJLSD,O=C(c1ccccc1)N1CCN(CC#CC2(O)CCCCC2)CC1,geom_drugs,True,batch2,-5.368698596954346,0.2502308785915375,4.045691013336182,4.479064464569092,1.9684245586395264,1.151713252067566,1.0,1.0,0.5416666865348816,0.0,2.3804233074188232,0.0,0.0,7.5030035972595215,0.1700194329023361,0.0,0.57989102602005,0.0,0.0,6.0,26.0,2.0,1.0,0.0,0.1592896878719329,-5.368698596954346
FMNRIZRBSYZAJO-UHFFFAOYSA-N,FMNRIZRBSYZAJO,CCOC(=O)c1cnc(SCC(=O)Nc2nc(C)c(C)s2)nc1N,geom_drugs,True,batch2,-5.1072845458984375,0.2587668597698211,0.941840648651123,1.5327779054641724,3.373132467269897,1.1005878448486328,1.0,0.6679243445396423,0.5833333134651184,1.0,1.8691043853759768,0.0,0.0400082729756832,4.0120625495910645,0.7532111406326294,0.0471789427101612,0.4438519775867462,0.0,0.0,0.0,11.0,5.0,3.0,0.6259375214576721,0.2133831977844238,-5.1072845458984375
FMOLFXQEBYPNDX-UHFFFAOYSA-N,FMOLFXQEBYPNDX,Cc1cc(C)c2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1,geom_drugs,True,batch2,-6.680290699005127,0.310659110546112,1.89409863948822,1.8416990041732788,2.5163049697875977,1.074035882949829,1.0,1.0,0.75,1.0,1.7354788780212402,0.0,0.1540062576532364,3.879542350769043,0.5552328824996948,0.172852337360382,0.4962354004383087,0.0,0.0,4.0,21.0,5.0,3.0,0.1408333331346511,0.2090750485658645,-6.680290699005127
FMQLZMBQLMHZLP-UHFFFAOYSA-N,FMQLZMBQLMHZLP,COc1ccc(OC)c(N/C(N)=N/c2nc(C)cc(C)n2)c1,geom_drugs,True,batch2,-4.302995204925537,0.2468715012073516,3.58481502532959,3.910400867462158,1.0789986848831177,0.9894766807556152,1.0,0.6979365348815918,0.5454545617103577,1.0,1.9361399412155151,0.0,0.0,2.7004854679107666,0.0,0.0,0.7407863736152649,0.0,0.0,7.0,14.0,5.0,2.0,0.4124999940395355,0.1265286356210708,-4.302995204925537
FMQMNOCXDFKACZ-UHFFFAOYSA-N,FMQMNOCXDFKACZ,Cc1cc(O)c(CN2CCN(c3ccccc3)CC2)cc1C,geom_drugs,True,batch2,-7.012801647186279,0.3022188544273376,3.152289867401123,2.5457284450531006,0.9206575751304626,1.0525591373443604,1.0,1.0,0.5909090638160706,1.0,1.7218914031982422,0.0,0.1335738450288772,3.635169982910156,0.3060847222805023,0.1400497555732727,0.4722667634487152,0.0,0.0,6.0,24.0,2.0,3.0,0.0,0.1922538727521896,-7.012801647186279
FMSVNJWEDDJFCV-WBMJQRKESA-N,FMSVNJWEDDJFCV,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccco1,geom_drugs,True,batch2,-5.877823352813721,0.2310567945241928,1.3242915868759155,1.662326097488403,3.167177438735962,1.085734724998474,1.0,1.0,0.7083333134651184,2.0,2.0527751445770264,0.0,0.0,1.849833607673645,0.3417974412441253,0.0,0.7270262241363525,2.0,1.818951964378357,8.0,21.0,6.0,4.0,0.3894999921321869,0.1395702809095382,-5.877823352813721
FMYWSDMFFLZXRQ-LDADJPATSA-N,FMYWSDMFFLZXRQ,COc1cc(N/C=C(\C(C)=O)c2ccccc2)cc(OC)c1,geom_drugs,True,batch2,-5.019497394561768,0.2548567652702331,4.383330345153809,5.18084716796875,1.4414191246032717,1.0090322494506836,1.0,0.9192217588424684,0.5454545617103577,0.0,2.114246368408203,0.0,0.0,6.083207607269287,0.0860801115632057,0.0,0.5691075325012207,0.0,0.0,4.0,17.0,2.0,0.0,0.0,0.1970833241939544,-5.019497394561768
FNBPTAPLLAZPCA-UHFFFAOYSA-N,FNBPTAPLLAZPCA,CCCCN(C)C(=S)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch2,-4.709753513336182,0.241215094923973,2.092099905014038,2.993699550628662,2.8762407302856445,1.079225778579712,1.0,1.0,0.6818181872367859,1.0,1.9867323637008667,0.0,0.0,5.607531547546387,0.2424578219652176,0.0,0.91573566198349,0.0,0.0,3.0,19.0,2.0,2.0,0.0,0.1643903702497482,-4.709753513336182
FNDDDNOJWPQCBZ-ZDUSSCGKSA-N,FNDDDNOJWPQCBZ,CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1,geom_drugs,True,batch2,-6.513823986053467,0.2687214612960815,2.079497814178467,1.264290690422058,2.3565402030944824,1.0926164388656616,1.0,1.0,0.7083333134651184,0.0,2.24215316772461,0.0,0.0395811535418033,3.982767820358277,0.6163130402565002,0.0461332723498344,0.5815780758857727,1.0,0.7801686525344849,8.0,25.0,3.0,2.0,0.0156666673719882,0.1928600668907165,-6.513823986053467
FNEJQEBATASNNC-UTVFFRKMSA-N,FNEJQEBATASNNC,N=C1/C(=C\c2coc3ccc(O)cc3c2=O)C(=O)N=C2SC=CN12,geom_drugs,True,batch2,-7.706471920013428,0.2414188683032989,1.820852398872376,3.1673951148986816,2.3722643852233887,0.9589390754699708,1.0,1.0,0.7083333134651184,2.0,1.966222047805786,0.0,0.0,3.882965087890625,0.6931552290916443,0.0,0.7570926547050476,1.0,0.409857839345932,6.0,18.0,4.0,2.0,0.4472380876541137,0.1577094793319702,-7.706471920013428
FNHBKSGFXNXDLJ-UHFFFAOYSA-N,FNHBKSGFXNXDLJ,Oc1ccccc1CN1CCCC(N2CCc3ccccc3C2)C1,geom_drugs,True,batch2,-6.606072425842285,0.2608179450035095,3.269763708114624,3.979614496231079,2.7014927864074707,1.1388100385665894,1.0,1.0,0.625,1.0,1.6882990598678589,0.0,0.0455606617033481,5.319120407104492,0.3385873436927795,0.1400098204612732,1.0,0.0,0.0,4.0,29.0,1.0,2.0,0.0,0.0884818062186241,-6.606072425842285
FNICAFNVQCPFDE-UHFFFAOYSA-N,FNICAFNVQCPFDE,CC(C)c1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2,geom_drugs,True,batch2,-4.979560375213623,0.2401869297027588,3.39361310005188,4.000126838684082,1.688674807548523,1.1602580547332764,1.0,0.9711086750030518,0.5833333134651184,1.0,2.0925967693328857,0.0,0.0,3.5548741817474365,0.4782977402210235,0.0,0.8762648701667786,0.0,0.0,4.0,19.0,4.0,2.0,0.0956000015139579,0.250714361667633,-4.979560375213623
FNJSNHDAJOXDGA-UHFFFAOYSA-N,FNJSNHDAJOXDGA,OCCN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1,geom_drugs,True,batch2,-4.612037658691406,0.2428729087114334,3.647249698638916,2.842731237411499,2.2859697341918945,1.0369606018066406,1.0,0.9014156460762024,0.5454545617103577,1.0,1.860727071762085,0.0,0.0,2.9448184967041016,0.7481378316879272,0.0,1.0,0.0,0.0,9.0,20.0,4.0,2.0,0.0,0.1028214693069458,-4.612037658691406
FNKHNBXJOKKZGR-UHFFFAOYSA-N,FNKHNBXJOKKZGR,COc1ccc(CN2CCC(Cc3ccccc3)CC2)c(C)c1C,geom_drugs,True,batch2,-5.730888843536377,0.3017588257789612,3.749539852142334,4.558916091918945,1.6542925834655762,1.194035887718201,1.0,1.0,0.5416666865348816,0.0,2.132566452026367,0.0,0.1148449778556823,2.6038668155670166,0.7421721816062927,0.1255152076482772,1.0,0.0,0.0,7.0,28.0,1.0,1.0,0.0,0.193728432059288,-5.730888843536377
FNLMDTDEIGYCKU-UHFFFAOYSA-N,FNLMDTDEIGYCKU,O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-5.387689113616943,0.1721535921096801,5.331318378448486,4.25526762008667,2.660590887069702,0.9754264950752258,0.6937139630317688,0.520400881767273,0.375,1.0,1.930308818817139,0.0,0.0,1.9913467168807983,0.3724848330020904,0.0,1.0,1.0,0.8035160899162292,5.0,9.0,3.0,3.0,0.3931666612625122,0.1245465204119682,-5.387689113616943
FNMLNEMTPXXWQJ-UHFFFAOYSA-N,FNMLNEMTPXXWQJ,CN(C)CCCNC(=O)c1cc(C(=O)c2cccc(Cl)c2Cl)c[nH]1,geom_drugs,True,batch2,-5.371870994567871,0.2953053712844848,3.1918232440948486,3.4093074798583984,1.092787742614746,1.1415627002716064,1.0,0.9751774072647096,0.5416666865348816,1.0,1.944005250930786,0.0,0.1222442314028739,3.922077655792236,0.681520938873291,0.1392637938261032,0.3270246982574463,0.0,0.0,10.0,21.0,4.0,2.0,0.069333329796791,0.1522687673568725,-5.371870994567871
FNMWNPWNORJRBW-UHFFFAOYSA-N,FNMWNPWNORJRBW,O=C(NNc1nccc(C(F)(F)F)n1)Nc1cccc(Cl)c1,geom_drugs,True,batch2,-5.038043975830078,0.2791846692562103,1.4060183763504028,0.8479868769645691,2.639005661010742,0.8979784846305847,1.0,0.8892095685005188,0.7727272510528564,1.0,1.8335487842559808,0.0,0.0252904016524553,2.6375155448913574,0.8605844974517822,0.0273720435798168,1.0,0.0,0.0,5.0,14.0,6.0,1.0,0.3156666755676269,0.2605328559875488,-5.038043975830078
FNPLGUOFZNEWCZ-UHFFFAOYSA-N,FNPLGUOFZNEWCZ,CCCN(CCC)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1,geom_drugs,True,batch2,-5.354708671569824,0.2301108241081237,3.5967788696289062,2.750694990158081,3.0095858573913574,1.180874586105347,1.0,1.0,0.5833333134651184,2.0,1.9325761795043943,0.0,0.0,3.624227523803711,0.7510175704956055,0.0,0.3491949439048767,0.0,0.0,4.0,21.0,1.0,0.0,0.0,0.2127373218536377,-5.354708671569824
FNPUYOVZKMKXSP-UHFFFAOYSA-N,FNPUYOVZKMKXSP,Cc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O,geom_drugs,True,batch2,-5.006260871887207,0.2593649327754974,3.850443124771118,4.88331937789917,2.5734758377075195,1.0267239809036257,1.0,0.9929835200309752,0.5909090638160706,1.0,1.903051495552063,0.0,0.035262893885374,4.04892110824585,0.0,0.0844487845897674,0.222095251083374,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.135806456208229,-5.006260871887207
FNRZBOJFRDVEOG-PXNMLYILSA-N,FNRZBOJFRDVEOG,CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)O)c1csc(N)n1,geom_drugs,True,batch2,-3.6012990474700928,0.2632143199443817,1.1938585042953491,1.5718834400177002,2.65013074874878,1.0371038913726809,1.0,0.9970521926879884,0.7727272510528564,0.0,2.2670257091522217,0.0,0.0229986831545829,2.996924638748169,0.0,0.0464740470051765,0.6579444408416748,0.0,0.0,6.0,20.0,7.0,4.0,0.9347916841506958,0.5156029462814331,-3.6012990474700928
FNVWMJUDHJWJJQ-UHFFFAOYSA-N,FNVWMJUDHJWJJQ,CN(Cc1cn(C)nc1-c1cccc(Cl)c1)C1CCOCC1,geom_drugs,True,batch2,-4.921478271484375,0.2415480613708496,4.222647190093994,4.895101547241211,1.97713589668274,1.0628530979156494,0.9563053250312804,0.8333140015602112,0.5,0.0,2.1722347736358643,0.0,0.0016885875957086,6.859890460968018,0.2338961958885193,0.0961336195468902,0.8537676930427551,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.1423430740833282,-4.921478271484375
FNWHIVKHHPRKDH-UHFFFAOYSA-N,FNWHIVKHHPRKDH,CCCCNC(NCCCC)=C(S(=O)(=O)CC)S(=O)(=O)CC,geom_drugs,True,batch2,-3.097517728805542,0.2286976277828216,4.334194660186768,4.511216640472412,1.0230354070663452,1.1865519285202026,0.9944078922271729,0.7020052075386047,0.4545454680919647,2.0,1.896670699119568,0.0,0.0,3.944023609161377,0.5219681859016418,0.0,1.0,0.0,0.0,7.0,16.0,3.0,1.0,0.2694999873638153,0.2867623567581177,-3.097517728805542
FNWQADSOYBNCTI-UHFFFAOYSA-N,FNWQADSOYBNCTI,Nc1nc(NCc2ccco2)nc(N2CCCCCC2)c1[N+](=O)[O-],geom_drugs,True,batch2,-7.1889848709106445,0.2436453849077224,2.451261043548584,3.468656539916992,3.106757640838623,1.0578638315200806,1.0,1.0,0.7083333134651184,2.0,1.7690398693084717,0.0,0.026110066100955,3.394634962081909,0.0,0.0527170412242412,0.5323494076728821,0.0,0.0,7.0,22.0,7.0,3.0,0.8212037086486816,0.5693842768669128,-7.1889848709106445
FNWVYHYOJUGYRN-UHFFFAOYSA-N,FNWVYHYOJUGYRN,CCC(C)NC(=O)C1CCCN(c2nc(C)cc(OC)n2)C1,geom_drugs,True,batch2,-4.757922649383545,0.2413047701120376,1.319320797920227,1.0854120254516602,2.53385591506958,1.0758709907531738,1.0,0.9751774072647096,0.6363636255264282,1.0,2.05123519897461,0.0,0.0,2.5075693130493164,0.7678397297859192,0.0,0.4994736909866333,0.0,0.0,7.0,20.0,5.0,2.0,0.1020833328366279,0.2474005967378616,-4.757922649383545
FNXHVYLDAVUDRW-UHFFFAOYSA-N,FNXHVYLDAVUDRW,O=C(CN1CCN(c2ccc(F)cc2)CC1)c1ccc(O)cc1O,geom_drugs,True,batch2,-5.211569309234619,0.2420815974473953,1.1499251127243042,2.721787214279175,2.4759652614593506,1.053247332572937,1.0,1.0,0.75,1.0,1.9339927434921265,0.0,0.0,3.763938188552856,0.4818460047245025,0.0,1.0,0.0,0.0,2.0,25.0,4.0,2.0,0.0534666664898395,0.1403997391462326,-5.211569309234619
FNZSXLBRCNKAPY-UHFFFAOYSA-N,FNZSXLBRCNKAPY,CNC(=S)N(CCCn1ccnc1)Cc1c(F)cccc1Cl,geom_drugs,True,batch2,-4.512331485748291,0.288824200630188,4.322139263153076,5.289089679718018,2.209289789199829,1.0548243522644043,0.960253894329071,0.7498234510421753,0.4545454680919647,0.0,2.2371809482574463,0.0,0.1038762927055358,1.6271710395812988,0.9095189571380616,0.1927990466356277,0.4364508390426636,0.0,0.0,9.0,16.0,3.0,1.0,0.0,0.0903773605823516,-4.512331485748291
FODPYHULBQFFFJ-WDYCEAGBSA-N,FODPYHULBQFFFJ,CCC[C@H](CN[C@@H](CNC)[C@H](C)O)NCCc1ccc(OC)cc1,geom_drugs,True,batch2,-6.371914386749268,0.2337471693754196,3.277750492095948,3.98355484008789,2.0886363983154297,1.2805447578430176,1.0,1.0,0.5,2.0,1.828614592552185,0.0,0.0083119617775082,5.952179908752441,0.0,0.1104393228888511,0.2260451316833496,0.0,0.0,4.0,21.0,2.0,4.0,0.0370000004768371,0.2226949036121368,-6.371914386749268
FOGHUQXOINFYBB-UHFFFAOYSA-N,FOGHUQXOINFYBB,CCn1ncc(NC(=S)NCCc2ccccc2)c1C(N)=O,geom_drugs,True,batch2,-6.315701484680176,0.2332444638013839,3.287945032119751,4.525346279144287,2.354904890060425,1.0306522846221924,1.0,0.6719930768013,0.5909090638160706,2.0,1.9022314548492432,0.0,0.0,2.4782874584198,0.1420606076717376,0.0,0.6899363994598389,0.0,0.0,7.0,13.0,6.0,2.0,0.4161666631698608,0.1805716305971145,-6.315701484680176
FOICDFLCFWTYPY-UHFFFAOYSA-O,FOICDFLCFWTYPY,Cc1ccc(Cl)cc1N1CC[NH+](CC(O)COC(C)C)CC1,geom_drugs,True,batch2,-6.694959163665772,0.2524306178092956,2.619503259658813,3.86822509765625,2.8881568908691406,1.1373189687728882,1.0,1.0,0.6363636255264282,1.0,1.7658660411834717,0.0,0.0268966816365718,4.963936805725098,0.0,0.1170988455414772,0.3917103111743927,0.0,0.0,5.0,26.0,2.0,1.0,0.0,0.1627896875143051,-6.694959163665772
FOLAJRNPXSXJSK-RQZCQDPDSA-N,FOLAJRNPXSXJSK,CC/C(=N\NC(=O)Nc1nonc1N)c1ccc(OC)c(OC)c1,geom_drugs,True,batch2,-4.9113874435424805,0.2426676005125045,3.886473417282105,4.182644367218018,1.6661661863327026,1.0459928512573242,1.0,1.0,0.5416666865348816,1.0,1.86299467086792,0.0,0.0005805864930152,6.850667953491211,0.2844357490539551,0.0325011387467384,0.3537380397319793,0.0,0.0,7.0,21.0,3.0,3.0,0.3844499886035919,1.0,-4.9113874435424805
FOMQQZFCNFLKIW-UHFFFAOYSA-N,FOMQQZFCNFLKIW,Cc1cccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)c1C,geom_drugs,True,batch2,-5.988182067871094,0.2559738457202911,3.7018556594848633,2.889228105545044,2.824330568313598,1.1392688751220703,1.0,0.9711086750030518,0.5416666865348816,1.0,1.8703001737594604,0.0,0.0348036661744117,5.492846965789795,0.7258093357086182,0.1295425295829773,0.7046206593513489,0.0,0.0,9.0,19.0,3.0,3.0,0.166333332657814,0.1338919103145599,-5.988182067871094
FOPAARCVOOUFKZ-UHFFFAOYSA-N,FOPAARCVOOUFKZ,COc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1,geom_drugs,True,batch2,-5.049152851104736,0.242243230342865,0.7694833278656006,2.0638866424560547,3.313727855682373,1.049519658088684,1.0,0.8195165395736694,0.6363636255264282,1.0,1.8224576711654663,0.0,0.0,2.7271478176116943,0.0,0.0,0.310485690832138,0.0,0.0,7.0,15.0,3.0,2.0,0.0,0.1669094115495681,-5.049152851104736
FOPVQBVOYPXPLU-UHFFFAOYSA-N,FOPVQBVOYPXPLU,CN(CCc1nc2ccc(Cl)cc2[nH]1)Cc1nc(CC2CC2)no1,geom_drugs,True,batch2,-5.248504638671875,0.2849050462245941,4.31656551361084,2.816258192062378,1.417033314704895,1.108903169631958,1.0,0.9751774072647096,0.5416666865348816,1.0,1.900852918624878,0.0,0.0983817055821418,4.239327430725098,0.624291718006134,0.1288830190896988,0.179145872592926,1.0,0.711674153804779,12.0,21.0,4.0,3.0,0.1204444468021392,0.0869517102837562,-5.248504638671875
FORFCNAFUWTYPN-HYARGMPZSA-O,FORFCNAFUWTYPN,C[NH+]1CCN(/N=C/c2c3ccccc3c(Cl)c3ccccc23)CC1,geom_drugs,True,batch2,-4.667033672332764,0.2977737784385681,4.269035339355469,4.989011764526367,1.715723752975464,1.1145232915878296,1.0,0.927359104156494,0.4583333432674408,0.0,2.2938060760498047,0.0,0.1049255058169364,2.10606336593628,0.5424840450286865,0.1415177136659622,0.502217710018158,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.1223209723830223,-4.667033672332764
FORQKQOWBXTKAS-UHFFFAOYSA-N,FORQKQOWBXTKAS,CCOc1ccccc1C(=O)NC1CC2CCCC(C1)N2C1CC1,geom_drugs,True,batch2,-6.390754222869873,0.2641220092773437,2.208876371383667,3.5163965225219727,2.2384467124938965,1.1592544317245483,1.0,1.0,0.6666666865348816,1.0,1.825763821601868,0.0,0.0531785599887371,2.4614362716674805,0.1764010936021804,0.1218964159488678,0.2761938869953155,0.0,0.0,12.0,31.0,3.0,2.0,0.0,0.1664223372936248,-6.390754222869873
FOSBDBKWQJNOPG-UHFFFAOYSA-N,FOSBDBKWQJNOPG,CCN(C(=O)CSc1nc(N)cc(N)n1)C1CCS(=O)(=O)C1,geom_drugs,True,batch2,-6.983479022979736,0.2328095436096191,0.4899158477783203,1.532914400100708,3.424788475036621,1.0381075143814087,1.0,1.0,0.7727272510528564,2.0,1.780703067779541,0.0,0.0,2.763934850692749,0.0,0.0,0.690739095211029,0.0,0.0,8.0,23.0,5.0,3.0,0.7528125047683716,0.4731088876724243,-6.983479022979736
FOSILCCZOQUSSZ-XDHOZWIPSA-N,FOSILCCZOQUSSZ,Cc1cccc(NC(=S)N/N=C/C(C)c2ccccc2)c1C,geom_drugs,True,batch2,-5.721839904785156,0.2414914667606353,4.13838529586792,4.5187764167785645,2.136535167694092,1.0695053339004517,1.0,0.8973469734191895,0.5,1.0,1.887953877449036,0.0,0.0,5.665013313293457,0.0,0.0,0.5415735244750977,0.0,0.0,8.0,18.0,1.0,1.0,0.0,0.1728714406490326,-5.721839904785156
FOWFSMMJTRKOJL-UHFFFAOYSA-N,FOWFSMMJTRKOJL,Nc1c(NCCCN2CCOCC2)c2ccccc2oc1=O,geom_drugs,True,batch2,-5.095448017120361,0.2576301991939544,2.8134632110595703,3.917746782302856,2.59769344329834,1.009290337562561,1.0,1.0,0.5909090638160706,1.0,1.813376545906067,0.0,0.0284359119832515,4.210220336914063,0.0,0.0734009146690368,0.5068401098251343,0.0,0.0,8.0,23.0,4.0,4.0,0.2303333282470703,0.1833696216344833,-5.095448017120361
FOWSNFKJHDEAHG-UHFFFAOYSA-N,FOWSNFKJHDEAHG,Cc1ccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)cc1Cl,geom_drugs,True,batch2,-5.56418514251709,0.2428308576345443,1.155773043632507,2.662050247192383,2.803746223449707,1.0780788660049438,1.0,1.0,0.6666666865348816,1.0,2.010037660598755,0.0,0.003523901104927,6.7122344970703125,0.0,0.1539555490016937,1.0,0.0,0.0,2.0,19.0,3.0,2.0,0.3592142760753631,0.1987920701503753,-5.56418514251709
FOYOIWNKPGCFIE-UHFFFAOYSA-N,FOYOIWNKPGCFIE,CCn1c(C)c(C)c2cc(C(=O)NCCCN3CCCC3)ccc21,geom_drugs,True,batch2,-5.661382675170898,0.2549572885036468,0.9289384484291076,1.7016918659210205,3.060377597808838,1.18577778339386,1.0,1.0,0.625,0.0,2.1365978717803955,0.0,0.0107993353158235,5.900686740875244,0.2511838376522064,0.1337615698575973,0.7930519580841064,0.0,0.0,4.0,21.0,4.0,2.0,0.0,0.1580718755722046,-5.661382675170898
FPDMRJZACKFKTP-UHFFFAOYSA-N,FPDMRJZACKFKTP,COc1ccc(CCN=C(N)NS(=O)(=O)c2cccs2)cc1OC,geom_drugs,True,batch2,-5.564623832702637,0.2305002212524414,3.770960092544556,2.58120059967041,0.0360285826027393,1.1192258596420288,1.0,0.5722878575325012,0.5416666865348816,2.0,2.053757429122925,0.0,0.0,2.307624101638794,0.0,0.0,0.60080486536026,0.0,0.0,11.0,11.0,5.0,3.0,0.5120238065719604,0.2072538286447525,-5.564623832702637
FPDMXLIDOJCXGJ-PXLXIMEGSA-N,FPDMXLIDOJCXGJ,C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C(C)(C)C)cc1,geom_drugs,True,batch2,-5.426192283630371,0.2400906234979629,3.8427035808563232,2.125366449356079,0.0967465192079544,1.1886165142059326,1.0,1.0,0.5833333134651184,1.0,1.9071273803710933,0.0,0.0,5.932681083679199,0.3893553912639618,0.0,0.2949857711791992,1.0,0.3892793953418731,16.0,25.0,2.0,1.0,0.0,0.1375765949487686,-5.426192283630371
FPDWKSDUHWWBCL-UHFFFAOYSA-O,FPDWKSDUHWWBCL,Cc1ccccc1C(O)(Cc1ccccc1)C1C[NH+]2CCC1CC2,geom_drugs,True,batch2,-5.181784629821777,0.262207418680191,4.104423999786377,4.590458869934082,1.423789620399475,1.1645591259002686,1.0,1.0,0.5,1.0,2.0039448738098145,0.0,0.0489767789840698,1.0783491134643557,0.8420141935348511,0.1509120166301727,1.0,0.0,0.0,5.0,25.0,2.0,2.0,0.0,0.1742739677429199,-5.181784629821777
FPEJLRXAFSOLOG-QHHAFSJGSA-N,FPEJLRXAFSOLOG,CNc1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1=O,geom_drugs,True,batch2,-5.269912242889404,0.251932680606842,3.1602532863616943,4.295234680175781,3.1975700855255127,1.0569175481796265,1.0,0.9192217588424684,0.5,0.0,2.3446121215820312,0.0,0.0,3.007920503616333,0.4827955663204193,0.0,0.6025787591934204,0.0,0.0,1.0,17.0,2.0,2.0,0.0308666657656431,0.1801585704088211,-5.269912242889404
FPIKUQZNKFCULG-UHFFFAOYSA-N,FPIKUQZNKFCULG,CCCN(Cc1ccccc1)C(=S)Nc1ccc(SC(F)F)cc1,geom_drugs,True,batch2,-4.154407501220703,0.2502197623252868,3.196940898895264,4.090941429138184,3.2076990604400635,1.1537203788757324,1.0,0.8211530447006226,0.5416666865348816,0.0,2.213275671005249,0.0,0.0,2.731123447418213,0.7794457674026489,0.0,1.0,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.1615048199892044,-4.154407501220703
FPOJNXYBFPHMSF-XSFVSMFZSA-N,FPOJNXYBFPHMSF,Clc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,-5.209941387176514,0.2662289440631866,1.2548835277557373,2.292896032333374,3.26758337020874,1.0481719970703125,1.0,0.9751774072647096,0.5454545617103577,0.0,2.2749171257019043,0.0,0.0309435166418552,4.997814178466797,0.0,0.1388431042432785,0.5720381736755371,0.0,0.0,3.0,21.0,3.0,0.0,0.0,0.1273262202739715,-5.209941387176514
FPQIRLAHUWZINC-UHFFFAOYSA-N,FPQIRLAHUWZINC,CN(C)N1C(N)=C(C#N)C(c2ccc(F)cc2)C2=C1CCCC2=O,geom_drugs,True,batch2,-5.001558303833008,0.1917660385370254,4.682260513305664,4.954590797424316,1.3711665868759155,1.0645161867141724,0.800447404384613,0.7445386648178101,0.4166666567325592,1.0,1.9812976121902464,0.0,0.0,5.088277339935303,0.4936170876026153,0.0,1.0,0.0,0.0,4.0,13.0,1.0,1.0,0.044533334672451,0.2354642003774643,-5.001558303833008
FPQMWKLIZGKXSQ-UHFFFAOYSA-N,FPQMWKLIZGKXSQ,CCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch2,-5.280989170074463,0.2447913438081741,4.016843318939209,4.34165620803833,3.087498426437378,1.0097777843475342,1.0,0.8973469734191895,0.5454545617103577,1.0,1.950630784034729,0.0,0.0,4.370987415313721,0.3250375092029571,0.0,0.8735718727111816,0.0,0.0,6.0,18.0,3.0,1.0,0.0324999988079071,0.142082393169403,-5.280989170074463
FPSAUIPGRMZFIX-KRWDZBQOSA-N,FPSAUIPGRMZFIX,CC(C)C[C@@H](CO)N1CCN(Cc2ccccc2)CCC1=O,geom_drugs,True,batch2,-6.163643836975098,0.2926472425460815,3.5472488403320312,4.66627836227417,1.9701722860336304,1.1114552021026611,1.0,1.0,0.5909090638160706,1.0,1.833034634590149,0.0,0.1156657487154007,2.847653865814209,0.6219629645347595,0.1193119436502456,1.0,0.0,0.0,5.0,25.0,2.0,3.0,0.0,0.1192598566412925,-6.163643836975098
FPTNOAVHYADGRJ-UHFFFAOYSA-N,FPTNOAVHYADGRJ,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccnc1,geom_drugs,True,batch2,-4.950374603271484,0.247262641787529,3.957746982574463,4.713845252990723,1.702317476272583,0.986265242099762,1.0,0.7457547783851624,0.5454545617103577,1.0,1.863964319229126,0.0,0.0,3.9389431476593018,0.2560643553733825,0.0,0.5620847940444946,0.0,0.0,3.0,14.0,4.0,2.0,0.0,0.209481194615364,-4.950374603271484
FPTUCFRNRGCGOG-UHFFFAOYSA-O,FPTUCFRNRGCGOG,O=C(C[NH+]1CCOCC1)Nc1c2c(nc3c1CCC3)CCC2,geom_drugs,True,batch2,-4.863548755645752,0.2533762156963348,2.9178171157836914,4.066588878631592,2.062658309936523,1.0292760133743286,1.0,1.0,0.6818181872367859,0.0,2.180941581726074,0.0,0.0001006173770292,8.43509292602539,0.0449491664767265,0.1902361959218979,0.0967671647667884,0.0,0.0,8.0,24.0,4.0,2.0,0.0,0.0881173536181449,-4.863548755645752
FPUQPGSEJRDRMP-XYOKQWHBSA-N,FPUQPGSEJRDRMP,CNc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1[N+](=O)[O-],geom_drugs,True,batch2,-5.226116180419922,0.2551396191120147,1.2989672422409058,2.8362627029418945,2.666435956954956,1.0059068202972412,1.0,0.9151530861854552,0.625,0.0,2.411218404769897,0.0,0.0,5.284446716308594,0.3529289662837982,0.0,0.2199384421110153,0.0,0.0,6.0,14.0,4.0,1.0,0.5079166889190674,0.1422569900751114,-5.226116180419922
FPVBGMRDDZLHFB-UHFFFAOYSA-N,FPVBGMRDDZLHFB,Cn1cccc1CC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch2,-5.751699447631836,0.2328665256500244,3.245431900024414,4.2870612144470215,2.8592400550842285,1.0370752811431885,1.0,0.7976417541503906,0.5909090638160706,2.0,2.064329147338867,0.0,0.0,2.3612728118896484,0.8165808320045471,0.0,1.0,0.0,0.0,5.0,16.0,5.0,1.0,0.0,0.2009226083755493,-5.751699447631836
FPVUQGJENNYUHU-UHFFFAOYSA-N,FPVUQGJENNYUHU,CCCCn1c(O)c(C(C)=NCCCN(CC)CC)c(=O)[nH]c1=O,geom_drugs,True,batch2,-6.236025333404541,0.2696096897125244,0.2796086966991424,1.629199504852295,3.394710063934326,1.2030967473983765,1.0,1.0,0.6666666865348816,0.0,2.155019998550415,0.0,0.0434398129582405,1.665982723236084,0.4063006937503814,0.0782319903373718,1.0,0.0,0.0,12.0,22.0,6.0,2.0,0.4384285807609558,0.2994637191295624,-6.236025333404541
FPWCSKYRBFILLH-UHFFFAOYSA-N,FPWCSKYRBFILLH,Nc1nc(CN2CCCCCC2)nc(Nc2ccccc2)n1,geom_drugs,True,batch2,-5.499415397644043,0.2358635365962982,3.877708673477173,4.495196342468262,2.083903789520264,1.0198709964752195,1.0,0.7198113203048706,0.5909090638160706,2.0,1.829801678657532,0.0,0.0041905622929334,6.494378566741943,0.0,0.1263700574636459,0.964081645011902,0.0,0.0,2.0,12.0,5.0,3.0,0.277222216129303,0.090921863913536,-5.499415397644043
FPWGGTZNLQQSQH-UHFFFAOYSA-N,FPWGGTZNLQQSQH,CCOC(=O)c1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1,geom_drugs,True,batch2,-5.520082950592041,0.2413909584283828,4.386345863342285,3.9537861347198486,2.5129215717315674,1.069734811782837,1.0,0.8973469734191895,0.5,2.0,1.902979850769043,0.0,0.0220147259533405,1.4513654708862305,0.569707989692688,0.0472825914621353,1.0,0.0,0.0,3.0,18.0,3.0,3.0,0.45762500166893,0.2464016079902649,-5.520082950592041
FQDOFDZMBRWBRP-UHFFFAOYSA-N,FQDOFDZMBRWBRP,O=C1CCCc2nc(N3CCN(Cc4ccccc4)CC3)ncc21,geom_drugs,True,batch2,-5.687955856323242,0.2996568083763122,0.9600393772125244,2.12331223487854,3.4188790321350098,1.0883727073669434,1.0,1.0,0.625,0.0,2.203500986099243,0.0,0.1081303432583808,4.221888542175293,0.36158487200737,0.1403867900371551,0.6388816237449646,0.0,0.0,4.0,24.0,4.0,2.0,0.0,0.1278141438961029,-5.687955856323242
FQHOEIMAVGDPET-UHFFFAOYSA-N,FQHOEIMAVGDPET,CCOC(=O)N1CCN(CC(=O)c2ccc(O)cc2O)CC1,geom_drugs,True,batch2,-5.368499279022217,0.2494342923164367,0.386491447687149,2.076838731765747,3.3268284797668457,0.998365581035614,1.0,1.0,0.8181818127632141,1.0,1.963734984397888,0.0,0.0078957909718155,5.264089584350586,0.2095798850059509,0.0458141714334487,0.125605970621109,0.0,0.0,5.0,24.0,5.0,3.0,0.3608333468437195,0.2339083105325698,-5.368499279022217
FQIDYNXWMIMEMA-XMHGGMMESA-N,FQIDYNXWMIMEMA,COc1ccc(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])cc1,geom_drugs,True,batch2,-5.38304328918457,0.2560016512870788,1.4864801168441772,2.895822525024414,2.527916193008423,0.9972186088562012,1.0,0.9151530861854552,0.625,0.0,2.277604579925537,0.0,0.0,5.3848185539245605,0.4447408616542816,0.0,0.8248109817504883,0.0,0.0,4.0,15.0,4.0,1.0,0.4801666736602783,0.1298487186431884,-5.38304328918457
FQJSUNDICFQRTC-UHFFFAOYSA-N,FQJSUNDICFQRTC,Cc1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,-4.538708209991455,0.2760789096355438,4.593047618865967,4.562499523162842,1.4521541595458984,1.1718136072158811,1.0,1.0,0.4583333432674408,0.0,2.2967145442962646,0.0,0.0576424971222877,3.8103277683258057,0.0,0.1265366822481155,1.0,0.0,0.0,4.0,23.0,1.0,0.0,0.0,0.1138259917497634,-4.538708209991455
FQMHTZXPVLIGAN-UHFFFAOYSA-N,FQMHTZXPVLIGAN,Fc1ccc(NC(=S)N2CCCC(c3ccccc3)=N2)cc1,geom_drugs,True,batch2,-4.796061038970947,0.2051563411951065,4.713129997253418,5.368979454040527,2.6736316680908203,0.989591419696808,0.8331938982009888,0.7716982960700989,0.409090906381607,1.0,2.081737756729126,0.0,0.0,6.581248760223389,0.1914788782596588,0.0,0.6593946218490601,0.0,0.0,3.0,15.0,1.0,0.0,0.0,0.1711810082197189,-4.796061038970947
FQMOJCYACXVCKC-UHFFFAOYSA-N,FQMOJCYACXVCKC,COc1ccccc1Nc1nc(NCC(C)C)nc(N)c1[N+](=O)[O-],geom_drugs,True,batch2,-6.87008810043335,0.2605648636817932,1.5914230346679688,2.7758309841156006,2.968604803085327,1.0689032077789309,1.0,0.9929835200309752,0.7916666865348816,1.0,1.7335704565048218,0.0,0.0423434413969516,3.021697998046875,0.5550318360328674,0.0426813252270221,1.0,0.0,0.0,5.0,18.0,8.0,4.0,1.0,0.9249809980392456,-6.87008810043335
FQNONIJFFAEDNK-UHFFFAOYSA-N,FQNONIJFFAEDNK,O=C(C[N+]12CCC(CC1)C(CO)C2)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-6.947606086730957,0.244828999042511,0.923747420310974,2.41807508468628,3.107389211654663,1.009347677230835,1.0,1.0,0.7272727489471436,1.0,1.6943738460540771,0.0,0.0,2.80314564704895,0.661626935005188,0.0,0.8289965391159058,0.0,0.0,3.0,25.0,3.0,1.0,0.1703333407640457,0.2165750712156295,-6.947606086730957
FQOZTQPYGDCDIK-UHFFFAOYSA-N,FQOZTQPYGDCDIK,Cn1c(CNc2ccc(Cl)cc2)nnc1SCCN1CCCCC1,geom_drugs,True,batch2,-5.945082664489746,0.2993285059928894,1.0539891719818115,1.4140266180038452,3.3479866981506348,1.1878422498703003,1.0,0.8973469734191895,0.625,1.0,1.8994677066802976,0.0,0.1316356062889099,3.038017511367798,0.9298585057258606,0.1325019150972366,1.0,1.0,0.7979029417037964,13.0,18.0,5.0,3.0,0.0,0.1712285876274109,-5.945082664489746
FQQSWJTVOBOWCS-UHFFFAOYSA-N,FQQSWJTVOBOWCS,C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OCC,geom_drugs,True,batch2,-3.5124292373657227,0.1955542117357254,5.117439270019531,5.35060453414917,1.0214184522628784,1.1035985946655271,0.8193626403808594,0.6201061010360718,0.4166666567325592,1.0,1.9351519346237185,0.0,0.0,6.762519359588623,0.3747925162315368,0.0,0.5356743335723877,0.0,0.0,4.0,11.0,3.0,3.0,0.0778999999165535,0.1619396209716797,-3.5124292373657227
FQSSLTJMEOYBMA-UHFFFAOYSA-N,FQSSLTJMEOYBMA,COc1cc(OC)c2c(c1)S(=O)(=O)C(c1ccccc1)=C2N,geom_drugs,True,batch2,-3.9900970458984375,0.2610733211040497,4.182328224182129,3.7024407386779785,0.4810076355934143,0.9608601927757264,1.0,0.8932783007621765,0.5454545617103577,0.0,2.3264520168304443,0.0,0.0,4.784149169921875,0.2263107299804687,0.0,0.8253633975982666,0.0,0.0,4.0,16.0,1.0,3.0,0.0620666667819023,0.282726377248764,-3.9900970458984375
FQUYYBAWMSLRFZ-RQZCQDPDSA-N,FQUYYBAWMSLRFZ,COC(=O)c1sc(N/N=C/c2ccc(C(C)C)cc2)nc1C,geom_drugs,True,batch2,-5.022566318511963,0.2428074926137924,2.224141836166382,3.1905763149261475,3.007554769515991,1.0383368730545044,1.0,0.8454599976539612,0.5454545617103577,1.0,1.8964297771453853,0.0,2.327144284208771e-05,8.451148986816406,0.1227485686540603,0.0458905920386314,0.364942193031311,0.0,0.0,3.0,16.0,3.0,0.0,0.0357999987900257,0.0873678773641586,-5.022566318511963
FQWMFLSBHOZDAB-UHFFFAOYSA-N,FQWMFLSBHOZDAB,CC(C)=CCN1CCNC(=O)C1CC(=O)NCc1nc(C)c(C)s1,geom_drugs,True,batch2,-5.445168495178223,0.2568330466747284,2.0186383724212646,3.514613151550293,2.281010389328003,1.1846882104873655,1.0,0.86733478307724,0.625,1.0,1.7504814863204956,0.0,0.0371836274862289,5.498757362365723,0.3584031462669372,0.1393432170152664,0.8633796572685242,0.0,0.0,7.0,15.0,4.0,2.0,0.1592222154140472,0.1492896080017089,-5.445168495178223
FQWYZLYUAHEXFV-NFOMZHRRSA-N,FQWYZLYUAHEXFV,CC(C)OCC(O)CN1CC2C[C@@H](C1)Cn1c2cccc1=O,geom_drugs,True,batch2,-5.170727252960205,0.2477123439311981,5.107484817504883,4.9284749031066895,0.7027088403701782,1.0662078857421875,1.0,0.8795408606529236,0.4545454680919647,1.0,1.8937439918518064,0.0,0.0135889602825045,5.709372043609619,0.2667906284332275,0.1311893910169601,1.0,0.0,0.0,8.0,21.0,3.0,2.0,0.0,0.1685071736574173,-5.170727252960205
FQYREURHZKTELY-UHFFFAOYSA-O,FQYREURHZKTELY,CN(C)S(=O)(=O)c1cccc(NC(=O)C[NH2+]Cc2ccccn2)c1,geom_drugs,True,batch2,-6.229327201843262,0.2305368185043335,4.1530046463012695,4.27501392364502,1.8702392578125,1.1161576509475708,1.0,0.8495286703109741,0.5,2.0,1.8429863452911377,0.0,0.0,1.9450873136520384,0.1405503153800964,0.0,0.8580742478370667,0.0,0.0,8.0,18.0,3.0,2.0,0.2569999992847442,0.1274038702249527,-6.229327201843262
FRAJUEUFFIWCSY-UHFFFAOYSA-N,FRAJUEUFFIWCSY,O=C(CC1NCCNC1=O)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch2,-6.7650017738342285,0.2490883469581604,2.215859651565552,2.883439302444458,1.918733716011048,1.0562293529510498,1.0,1.0,0.7083333134651184,3.0,1.774446725845337,0.0,0.060285560786724,4.132826328277588,0.2011265009641647,0.1498719006776809,0.1834996938705444,0.0,0.0,8.0,19.0,5.0,3.0,0.2702777683734894,0.3247591555118561,-6.7650017738342285
FRAVPKGKOUNVSD-UHFFFAOYSA-N,FRAVPKGKOUNVSD,CC(C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCCC1,geom_drugs,True,batch2,-5.497961044311523,0.3024822771549225,1.124323844909668,1.2692368030548096,3.3764843940734863,1.1279139518737793,1.0,1.0,0.625,0.0,2.148634433746338,0.0,0.1157191693782806,4.051472187042236,0.8674209713935852,0.138714462518692,0.995735228061676,1.0,0.4845066964626312,6.0,19.0,3.0,3.0,0.0,0.194710299372673,-5.497961044311523
FRBBRTZSUHKCCB-UHFFFAOYSA-N,FRBBRTZSUHKCCB,CN1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,geom_drugs,True,batch2,-6.259575843811035,0.2981189489364624,1.948534607887268,3.481461763381958,2.224302291870117,1.0270394086837769,1.0,1.0,0.6818181872367859,1.0,2.083160161972046,0.0,0.1214293390512466,3.93625545501709,0.6945566534996033,0.1390523612499237,0.2592861652374267,0.0,0.0,9.0,22.0,4.0,3.0,0.0,0.1603802740573883,-6.259575843811035
FRDKJMCFDIEXLF-UHFFFAOYSA-N,FRDKJMCFDIEXLF,NC(=O)C1CCN(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])CC1,geom_drugs,True,batch2,-5.419610500335693,0.2510806024074554,4.171494007110596,4.346047401428223,1.4432157278060913,1.084702491760254,1.0,1.0,0.5,0.0,2.132660150527954,0.0,0.0,5.054163455963135,0.3272776901721954,0.0,0.8053995370864868,0.0,0.0,6.0,21.0,2.0,4.0,0.1747500002384185,0.1699407696723938,-5.419610500335693
FREFSOFNVOFSET-PKNBQFBNSA-N,FREFSOFNVOFSET,C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(C(=O)O)cc1C,geom_drugs,True,batch2,-3.843238115310669,0.2570962607860565,3.0819664001464844,2.8696744441986084,1.002671241760254,0.9876129031181335,1.0,1.0,0.6363636255264282,0.0,2.293475389480591,0.0,0.0,2.7422893047332764,0.0,0.0,0.5936489701271057,0.0,0.0,8.0,21.0,3.0,3.0,0.1953999996185302,0.1626691669225692,-3.843238115310669
FRFFHGBERKKNNH-UHFFFAOYSA-N,FRFFHGBERKKNNH,CCCCNC(=S)N1CCn2cccc2C1c1ccccc1,geom_drugs,True,batch2,-4.6033935546875,0.2312773317098617,4.03712797164917,4.458642959594727,1.589779496192932,1.0768744945526123,1.0,0.8973469734191895,0.5,2.0,1.7963162660598757,0.0,0.0,5.484833240509033,0.2412719130516052,0.0,0.5921817421913147,0.0,0.0,6.0,18.0,2.0,3.0,0.0,0.1658247113227844,-4.6033935546875
FRGFCZYAPCUCGG-UHFFFAOYSA-O,FRGFCZYAPCUCGG,CC(C)(C)NC(=O)COc1ccc(C[NH2+]Cc2ccccn2)cc1,geom_drugs,True,batch2,-5.355038642883301,0.2960465848445892,0.4748869836330414,1.3375345468521118,3.1077568531036377,1.1606308221817017,1.0,0.94516521692276,0.5416666865348816,1.0,1.9902188777923584,0.0,0.1241364106535911,2.2956020832061768,0.937498152256012,0.15230193734169,1.0,1.0,0.9125595092773438,6.0,18.0,3.0,2.0,0.0782999992370605,0.1711052507162094,-5.355038642883301
FRIIXXSFULMALB-UHFFFAOYSA-N,FRIIXXSFULMALB,O=S(=O)(CC(CN1CCCCC1)N1CCCCC1)c1ccccc1,geom_drugs,True,batch2,-3.976648569107056,0.2443133443593979,4.865684509277344,5.202517986297607,1.1221970319747925,1.2114121913909912,1.0,0.9792460799217224,0.4166666567325592,1.0,1.946821331977844,0.0,0.0094755440950393,5.765249729156494,0.0995530039072036,0.0981982201337814,1.0,0.0,0.0,3.0,23.0,2.0,0.0,0.0,0.3992704153060913,-3.976648569107056
FRJNADGQNLMKMU-UHFFFAOYSA-N,FRJNADGQNLMKMU,Cc1ccccc1C(=O)NC(NCC1CCCO1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-5.556828498840332,0.2095068544149398,4.204298496246338,4.888796329498291,2.004868268966675,1.1016486883163452,0.9150460958480836,0.7716982960700989,0.4545454680919647,2.0,1.8643640279769893,0.0,0.0,4.124758720397949,0.2928555309772491,0.0,0.7113792300224304,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.195835068821907,-5.556828498840332
FRPCKTMDUPTDTP-UHFFFAOYSA-N,FRPCKTMDUPTDTP,OC1(c2ccc(Br)cc2)CN(c2ccccc2)C2=[N+]1CCS2,geom_drugs,True,batch2,-5.465028285980225,0.2446791678667068,4.00016975402832,5.156248569488525,2.11264705657959,1.0250322818756104,1.0,0.8746764659881592,0.5,1.0,2.001106977462769,0.0,0.0023750262334942,6.40251350402832,0.0609925389289855,0.0616935119032859,0.1218698546290397,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.176476389169693,-5.465028285980225
FRQYGZGFTQKREU-VIZOYTHASA-O,FRQYGZGFTQKREU,COc1ccc(/C=N/Nc2nnc(C)n2[NH3+])cc1OC(C)=O,geom_drugs,True,batch2,-6.2283196449279785,0.2534632086753845,0.6963364481925964,1.525174856185913,3.3974039554595947,0.9630681276321412,1.0,0.7198113203048706,0.5909090638160706,2.0,1.7648208141326904,0.0,0.0283918157219886,4.471873283386231,0.6653534173965454,0.0425430424511432,0.6648118495941162,0.0,0.0,4.0,13.0,5.0,3.0,0.5395370125770569,0.1548477560281753,-6.2283196449279785
FRRADMUJMLHDED-UHFFFAOYSA-N,FRRADMUJMLHDED,C=CCNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C,geom_drugs,True,batch2,-6.149816513061523,0.2651938199996948,3.4588990211486816,4.473055839538574,3.3502843379974365,0.9919999837875366,1.0,0.9711086750030518,0.5909090638160706,0.0,2.19497013092041,0.0,0.0191487278789281,5.235707759857178,0.0,0.1079221218824386,0.3280450403690338,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.1338138282299041,-6.149816513061523
FRRWUUVFTQGBDJ-UHFFFAOYSA-N,FRRWUUVFTQGBDJ,Cc1cc(Cl)ccc1NC(=S)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.866092681884766,0.2801961302757263,4.073616981506348,4.262495040893555,1.725301742553711,1.1701505184173584,1.0,1.0,0.5416666865348816,0.0,2.1385498046875,0.0,0.0667784810066223,3.3773584365844727,0.0,0.1346113979816436,1.0,0.0,0.0,5.0,25.0,2.0,3.0,0.0,0.1885180622339248,-5.866092681884766
FRUFJKKPSRHSHX-UHFFFAOYSA-N,FRUFJKKPSRHSHX,O=C(CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(O)cc1O,geom_drugs,True,batch2,-5.793488025665283,0.2409729659557342,0.643731415271759,1.4084079265594482,3.39217758178711,1.0895483493804932,1.0,1.0,0.7083333134651184,1.0,1.9623053073883057,0.0,0.0,3.656739234924317,0.5329535007476807,0.0,1.0,0.0,0.0,10.0,25.0,4.0,2.0,0.0534666664898395,0.1928436011075973,-5.793488025665283
FRUXRPWKBWGSKB-UHFFFAOYSA-N,FRUXRPWKBWGSKB,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1,geom_drugs,True,batch2,-4.7726359367370605,0.2447932660579681,4.298460006713867,5.427744388580322,2.82478404045105,0.955526888370514,0.9709548354148864,0.7716982960700989,0.5,1.0,2.0767080783843994,0.0,0.0,8.642309188842773,0.0,0.0,0.3578393757343292,0.0,0.0,1.0,15.0,3.0,1.0,0.2328571379184723,0.1195833310484886,-4.7726359367370605
FRYZFXTXCUFHBO-UHFFFAOYSA-N,FRYZFXTXCUFHBO,COc1cc(OC)cc(C(=O)NC(=S)Nc2cccnc2)c1,geom_drugs,True,batch2,-4.541885852813721,0.238232135772705,4.2704854011535645,4.127500534057617,1.3774080276489258,0.9788960814476012,1.0,0.8714034557342529,0.5454545617103577,2.0,1.9133963584899905,0.0,0.0,4.930213451385498,0.2067623436450958,0.0,0.556430995464325,0.0,0.0,8.0,16.0,3.0,3.0,0.1040000021457672,0.4764810502529144,-4.541885852813721
FSAFRCNYUVBZLK-UHFFFAOYSA-N,FSAFRCNYUVBZLK,CCc1cc(C(=O)OC)c(NC(=O)CC2NCCNC2=O)s1,geom_drugs,True,batch2,-4.641821384429932,0.2089792340993881,4.952021598815918,5.820165634155273,2.432490348815918,1.0188387632369995,0.8469914197921753,0.6719930768013,0.409090906381607,1.0,1.7273621559143066,0.0,0.0070585156790912,6.063043594360352,0.0,0.1095780059695243,0.3756287693977356,0.0,0.0,6.0,13.0,1.0,1.0,0.0869761928915977,0.0800798684358596,-4.641821384429932
FSHQFBZJQKUFSY-UHFFFAOYSA-N,FSHQFBZJQKUFSY,O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCOCC2)[nH]1,geom_drugs,True,batch2,-4.466409206390381,0.2542090713977813,4.047377109527588,5.29170036315918,2.545706033706665,1.0168315172195437,1.0,0.8973469734191895,0.5909090638160706,0.0,2.135255813598633,0.0,0.0,4.999475479125977,0.3728349208831787,0.0,0.7733615636825562,0.0,0.0,6.0,18.0,4.0,2.0,0.0,0.1069176942110061,-4.466409206390381
FSNRQCJVVLNRHY-UHFFFAOYSA-O,FSNRQCJVVLNRHY,O=C(C1CCC[NH+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCCCC1,geom_drugs,True,batch2,-6.0469069480896,0.3096605241298675,3.59756088256836,3.2100298404693604,2.808279514312744,1.13734769821167,1.0,1.0,0.5833333134651184,0.0,2.148238182067871,0.0,0.1318525671958923,3.625796794891357,0.3646744787693023,0.1379663795232772,0.3672478795051574,0.0,0.0,9.0,29.0,3.0,2.0,0.0657500028610229,0.1355432718992233,-6.0469069480896
FSRBVJHOSUMFQA-UHFFFAOYSA-O,FSRBVJHOSUMFQA,Cc1cccc(C[NH+]2CCCC(C(=O)N3CCCCC3)C2)c1,geom_drugs,True,batch2,-6.029105186462402,0.2579045593738556,3.1117517948150635,4.213287830352783,1.955063939094544,1.1056630611419678,1.0,1.0,0.6818181872367859,0.0,2.320111036300659,0.0,0.0160517655313015,5.603928089141846,0.0734268575906753,0.1361400038003921,0.2190036922693252,0.0,0.0,10.0,32.0,3.0,2.0,0.0,0.1398037374019622,-6.029105186462402
FSRZQVBKGFMZNG-UHFFFAOYSA-N,FSRZQVBKGFMZNG,S=C(NC1CC2CCC1C2)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch2,-6.385960578918457,0.2422151118516922,2.5920817852020264,3.7116522789001465,3.149501085281372,1.0501505136489868,1.0,0.949233889579773,0.6818181872367859,1.0,1.9891870021820068,0.0,0.0,1.8728830814361568,0.3045093715190887,0.0,1.0,0.0,0.0,1.0,20.0,5.0,2.0,0.0,0.1847870498895645,-6.385960578918457
FSSMNMJYMDGYBK-UHFFFAOYSA-N,FSSMNMJYMDGYBK,CCCCNc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,geom_drugs,True,batch2,-4.704501628875732,0.2516937851905823,3.4594171047210693,4.373898029327393,1.9265536069869995,1.0633691549301147,1.0,1.0,0.6818181872367859,0.0,2.1065773963928223,0.0,0.0,5.375667572021484,0.177801102399826,0.0,0.7251129150390625,0.0,0.0,10.0,24.0,4.0,1.0,0.0,0.3189728558063507,-4.704501628875732
FSTWYAXJPYDRBV-UHFFFAOYSA-N,FSTWYAXJPYDRBV,Cc1ccc2c(=O)c(CN3CCCCCC3)c(C)[nH]c2c1C,geom_drugs,True,batch2,-5.654938220977783,0.2486992478370666,3.5188465118408203,3.3952736854553223,0.9859891533851624,1.0755555629730225,1.0,1.0,0.6363636255264282,1.0,1.847545266151428,0.0,0.0164127629250288,2.416233539581299,0.0,0.038274310529232,0.5834369659423828,0.0,0.0,8.0,29.0,2.0,2.0,0.0,0.2311910092830658,-5.654938220977783
FSVMCDLIEBONRV-GOSISDBHSA-N,FSVMCDLIEBONRV,CC(C)(C)CN1CCNC[C@H]1Cc1cccc2ccccc12,geom_drugs,True,batch2,-5.530021667480469,0.2411062568426132,4.463389873504639,5.047100067138672,2.0889363288879395,1.1096774339675903,1.0,1.0,0.5,1.0,1.809290051460266,0.0,0.0010755063267424,7.295694351196289,0.0,0.1425391286611557,0.1904432326555252,0.0,0.0,3.0,20.0,0.0,0.0,0.0,0.1705554574728012,-5.530021667480469
FSXSHPXIVMFPOJ-UHFFFAOYSA-O,FSXSHPXIVMFPOJ,COc1cccc(C[NH+]2CCN(C(=O)c3ccco3)CC2)c1,geom_drugs,True,batch2,-6.241611003875732,0.3086564540863037,3.03865647315979,4.324214458465576,2.6341493129730225,1.0160000324249268,1.0,1.0,0.6363636255264282,0.0,2.224919557571411,0.0,0.1208491548895835,3.887629270553589,0.5240190029144287,0.1360131502151489,1.0,0.0,0.0,6.0,22.0,4.0,3.0,0.0,0.1415516585111618,-6.241611003875732
FSZYTUWZCVMYGD-UHFFFAOYSA-N,FSZYTUWZCVMYGD,O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1CCc1ccccc1,geom_drugs,True,batch2,-7.229145050048828,0.2321961373090744,0.9227153062820436,2.077369928359986,3.158940553665161,1.050580620765686,1.0,1.0,0.7083333134651184,2.0,1.7590378522872925,0.0,0.0,6.160690307617188,0.0,0.0,0.551160454750061,0.0,0.0,4.0,20.0,4.0,1.0,0.1285333335399627,0.1655522435903549,-7.229145050048828
FTECPQPNOZGHIP-UHFFFAOYSA-N,FTECPQPNOZGHIP,COCC1CCCN(Cc2cn[nH]c2-c2cc3ccccc3o2)C1,geom_drugs,True,batch2,-5.84752368927002,0.2420170605182647,4.114374160766602,4.984213352203369,2.067246437072754,1.099469542503357,1.0,0.9192217588424684,0.5,1.0,1.773368239402771,0.0,0.0027438083197921,6.738413333892822,0.0,0.125535175204277,1.0,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.135866567492485,-5.84752368927002
FTFQJIHTGAJLTO-UHFFFAOYSA-N,FTFQJIHTGAJLTO,CC1CCN(Cc2c(C(=O)O)nnn2-c2nonc2N)CC1,geom_drugs,True,batch2,-4.710156440734863,0.2130748182535171,4.29849910736084,5.15522575378418,1.780146837234497,0.9524587988853456,0.8659347891807556,0.4206956624984741,0.5454545617103577,2.0,1.838507413864136,0.0,0.0087564634159207,6.042770385742188,0.0137042244896292,0.1320624500513076,0.5762273669242859,0.0,0.0,0.0,7.0,7.0,2.0,0.8888833522796631,0.3169236779212951,-4.710156440734863
FTNDDDBPZLMNHS-UHFFFAOYSA-N,FTNDDDBPZLMNHS,Cc1cccc(NC(=S)NNC(=S)NCc2ccccc2)c1,geom_drugs,True,batch2,-5.671026706695557,0.2186835557222366,4.550414562225342,4.822850227355957,2.65271520614624,1.054996371269226,0.946696639060974,0.7716982960700989,0.4545454680919647,2.0,1.8076658248901367,0.0,0.0,5.563058376312256,0.0,0.0,0.4026536345481872,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.129844844341278,-5.671026706695557
FTOJRUCGDZBCQV-UHFFFAOYSA-N,FTOJRUCGDZBCQV,c1cncc(C(c2nnnn2C2CCCC2)N2CCCC2)c1,geom_drugs,True,batch2,-4.483122825622559,0.2620151937007904,3.2205452919006348,2.532431125640869,1.7087459564208984,1.0196415185928345,1.0,0.949233889579773,0.5909090638160706,1.0,1.789208173751831,0.0,0.0400452353060245,4.727656841278076,0.1490257978439331,0.1435366868972778,0.1995457708835601,0.0,0.0,12.0,20.0,4.0,1.0,0.0,0.1286630481481552,-4.483122825622559
FTSWBFLFFYJFSB-UHFFFAOYSA-O,FTSWBFLFFYJFSB,CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1N1CC[NH+](C)CC1,geom_drugs,True,batch2,-4.838114738464356,0.2647831737995147,4.265244007110596,3.33499526977539,0.9021418690681458,1.1327311992645264,1.0,0.9905663132667542,0.5833333134651184,0.0,2.140652894973755,0.0,0.0320408307015895,5.150389671325684,0.6588127017021179,0.0829315856099128,0.2166274189949035,0.0,0.0,2.0,14.0,2.0,3.0,0.0,0.9330262541770936,-4.838114738464356
FTTZVUUWVKTDRK-UHFFFAOYSA-O,FTTZVUUWVKTDRK,O=C(C1CCC[NH+](Cc2ccc(F)cc2)C1)N1CCCCC1,geom_drugs,True,batch2,-6.200783729553223,0.3115434646606445,2.840271234512329,3.422320604324341,1.5056456327438354,1.0647741556167605,1.0,1.0,0.6818181872367859,0.0,2.1827311515808105,0.0,0.133106842637062,3.4224743843078613,0.5729349255561829,0.1347641050815582,1.0,0.0,0.0,9.0,32.0,3.0,2.0,0.0,0.1372774392366409,-6.200783729553223
FTVQIRKWWNOSJN-UHFFFAOYSA-N,FTVQIRKWWNOSJN,O=C(NC1C2CCCC1CN(C1CC1)C2)c1ccc(Cl)cc1,geom_drugs,True,batch2,-5.935732364654541,0.2814662754535675,1.7974563837051392,1.0566085577011108,2.480198383331299,1.0669820308685305,1.0,1.0,0.7727272510528564,0.0,2.207184076309204,0.0,0.0664320066571235,2.9024693965911865,0.6019524931907654,0.0679186135530471,1.0,1.0,0.4222922623157501,12.0,32.0,3.0,1.0,0.0,0.1230272725224495,-5.935732364654541
FTWGCUYRUQHUKP-UHFFFAOYSA-N,FTWGCUYRUQHUKP,CCOC(=O)N1CCN(CC(=O)c2c(C)[nH]c3ccccc23)CC1,geom_drugs,True,batch2,-5.740675926208496,0.2419760972261428,0.771700918674469,2.391421318054199,3.1281442642211914,1.1072114706039429,1.0,1.0,0.7083333134651184,1.0,1.9278043508529663,0.0,0.0029292644467204,6.030184745788574,0.1662930399179458,0.0433967784047126,0.2321882992982864,0.0,0.0,6.0,26.0,4.0,2.0,0.0626666694879531,0.1225905194878578,-5.740675926208496
FTXHIWXQEQZCKC-UHFFFAOYSA-N,FTXHIWXQEQZCKC,COc1ccc(CN2CCN(c3ccccc3F)CC2)c(OC)c1,geom_drugs,True,batch2,-6.701115131378174,0.3021481037139892,2.4874870777130127,3.35862135887146,2.1176741123199463,1.108157753944397,1.0,1.0,0.6666666865348816,0.0,2.2438666820526123,0.0,0.1144534721970558,3.016507863998413,0.6367194056510925,0.1154209300875663,1.0,0.0,0.0,9.0,28.0,2.0,3.0,0.0,0.144826740026474,-6.701115131378174
FUIHHMORQOEWCP-UHFFFAOYSA-N,FUIHHMORQOEWCP,CCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1,geom_drugs,True,batch2,-6.230726718902588,0.2420398890972137,0.284446120262146,1.7330398559570312,3.2245514392852783,1.054250955581665,1.0,1.0,0.7083333134651184,1.0,1.8738908767700195,0.0,0.0,3.5961360931396484,0.3564050495624542,0.0,0.7734015583992004,0.0,0.0,3.0,17.0,5.0,3.0,0.2702777683734894,0.2065459340810775,-6.230726718902588
FULAEIXJHHYJQB-KNTRCKAVSA-N,FULAEIXJHHYJQB,C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccco1,geom_drugs,True,batch2,-5.575035095214844,0.2855439484119415,2.677852392196656,3.790418863296509,2.595642328262329,1.0501792430877686,1.0,1.0,0.6363636255264282,0.0,2.233601331710815,0.0,0.0740668848156929,4.8218512535095215,0.3462736904621124,0.1429605931043625,0.9927901029586792,0.0,0.0,7.0,22.0,4.0,1.0,0.0,0.1521467715501785,-5.575035095214844
FUPIXWKXEKNCSC-UHFFFAOYSA-N,FUPIXWKXEKNCSC,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,geom_drugs,True,batch2,-4.245830535888672,0.2639468014240265,4.129490375518799,4.475232124328613,1.418819546699524,0.9488458633422852,0.9572774171829224,0.8454599976539612,0.5,0.0,2.315075397491455,0.0,0.0249866358935832,4.793367862701416,0.6251913905143738,0.047136440873146,0.8709069490432739,0.0,0.0,2.0,15.0,2.0,3.0,0.1750555485486984,0.8773749470710754,-4.245830535888672
FUUDJZSCPFEYRE-UHFFFAOYSA-N,FUUDJZSCPFEYRE,CCOC(=O)C(NC(=O)CC(C)C)(Nc1cc(C)on1)C(F)(F)F,geom_drugs,True,batch2,-4.28747034072876,0.2217296510934829,4.342920780181885,4.653478145599365,0.9157220721244812,1.07816481590271,0.8945356607437134,0.5463443398475647,0.4583333432674408,1.0,1.814767956733704,0.0,0.0152286663651466,4.677282810211182,0.4018850922584533,0.0262790136039257,0.5783873200416565,0.0,0.0,3.0,10.0,5.0,3.0,0.398333340883255,0.1853975504636764,-4.28747034072876
FUWFPSBMQILPQH-HNNXBMFYSA-N,FUWFPSBMQILPQH,COc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)NN)cc1,geom_drugs,True,batch2,-5.823448657989502,0.2470295429229736,3.6275794506073,3.872657060623169,1.160019040107727,1.0829534530639648,1.0,0.7716982960700989,0.5,2.0,1.8366680145263672,0.0,0.0353500768542289,4.0976972579956055,0.3971947133541107,0.043239988386631,0.2871263027191162,0.0,0.0,4.0,15.0,4.0,3.0,0.4331428706645965,0.1708223521709442,-5.823448657989502
FUWJLLMBPIVROU-SFHVURJKSA-N,FUWJLLMBPIVROU,CC(C)C[C@H]1CN=C(N(C)C)N1CCCCc1ccccc1,geom_drugs,True,batch2,-5.296894073486328,0.2582301199436188,0.3202523291110992,1.7361745834350586,3.392081022262573,1.1558709144592283,1.0,1.0,0.7727272510528564,1.0,2.0328080654144287,0.0,0.0400482229888439,3.135128259658813,0.5075017213821411,0.0400903783738613,1.0,0.0,0.0,16.0,35.0,3.0,0.0,0.0,0.747580349445343,-5.296894073486328
FVABUMKGVYCADC-UHFFFAOYSA-N,FVABUMKGVYCADC,NC(=O)C1CCN(C(=O)CN2CCCc3ccccc32)CC1,geom_drugs,True,batch2,-5.88173770904541,0.2531791627407074,1.5093196630477903,3.0402987003326416,2.754557609558105,1.0317132472991943,1.0,1.0,0.7272727489471436,0.0,2.125252723693848,0.0,0.0,3.0032830238342285,0.0,0.0,0.817038357257843,1.0,0.3788157403469085,11.0,25.0,5.0,3.0,0.1106666699051857,0.147491380572319,-5.88173770904541
FVFRURDAEAIGGF-UHFFFAOYSA-N,FVFRURDAEAIGGF,Oc1ccc(C=Nc2ccc(N3CCOCC3)cc2)c(O)c1,geom_drugs,True,batch2,-6.609041213989258,0.2987810373306274,1.7190595865249634,3.2326583862304688,2.20357084274292,0.9750251173973083,1.0,1.0,0.5909090638160706,1.0,1.6148195266723633,0.0,0.1111051589250564,2.5971245765686035,0.7372691631317139,0.1216735690832138,1.0,0.0,0.0,5.0,20.0,2.0,2.0,0.0352666676044464,0.1290638893842697,-6.609041213989258
FVFVMOHRRPOOMK-UHFFFAOYSA-N,FVFVMOHRRPOOMK,CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(O)cc12,geom_drugs,True,batch2,-3.4849209785461426,0.2667960524559021,4.979267120361328,6.089953899383545,2.29850435256958,1.1493046283721924,0.9888547658920288,0.9014156460762024,0.375,0.0,2.249541521072388,0.0,0.0429721474647522,4.7743682861328125,0.3231905400753021,0.0798548758029937,0.4001607000827789,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.1250518411397934,-3.4849209785461426
FVGBVZPZELYCND-UHFFFAOYSA-N,FVGBVZPZELYCND,CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CN(C)C,geom_drugs,True,batch2,-4.42734956741333,0.2459254115819931,4.089285850524902,4.77633810043335,1.8576409816741943,1.0436702966690063,1.0,0.8714034557342529,0.5909090638160706,1.0,2.037829160690308,0.0,0.0075689209625124,5.9243483543396,0.1344047039747238,0.0968067124485969,0.3733439445495605,0.0,0.0,8.0,15.0,3.0,1.0,0.0,0.1717555075883865,-4.42734956741333
FVLMPRHVNJXADJ-UHFFFAOYSA-N,FVLMPRHVNJXADJ,COc1ccc(C2=NN(C(N)=S)C(c3ccccc3)C2)cc1,geom_drugs,True,batch2,-5.916648864746094,0.2452279925346374,2.72407341003418,3.7636234760284415,2.273800134658813,1.004960536956787,1.0,1.0,0.6363636255264282,1.0,1.860414266586304,0.0,0.0,5.006193161010742,0.4496932029724121,0.0,0.7714115381240845,1.0,0.287314236164093,6.0,19.0,3.0,2.0,0.0,0.1579853296279907,-5.916648864746094
FVNNYBWGXRDHNG-UHFFFAOYSA-N,FVNNYBWGXRDHNG,COCc1cc(C)nc2sc(C(=O)N3CCCCC3)c(N)c12,geom_drugs,True,batch2,-5.836653232574463,0.253031849861145,2.029279947280884,3.471376180648804,2.3889942169189453,1.0341792106628418,1.0,1.0,0.8181818127632141,0.0,2.225050449371338,0.0,0.0,1.7713143825531006,0.2946978807449341,0.0,1.0,0.0,0.0,9.0,24.0,4.0,2.0,0.1126666665077209,0.1685193181037902,-5.836653232574463
FVNXUDNXRWMPSG-UHFFFAOYSA-N,FVNXUDNXRWMPSG,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1,geom_drugs,True,batch2,-6.537701606750488,0.2620563507080078,3.0702240467071533,3.065951347351074,1.3892000913619995,1.003870964050293,1.0,1.0,0.6363636255264282,1.0,1.889399170875549,0.0,0.0371665991842746,4.569458961486816,0.1920952945947647,0.1187965124845504,0.3153351545333862,0.0,0.0,7.0,25.0,3.0,3.0,0.0,0.1754468232393264,-6.537701606750488
FVXDMCLIXYBLHJ-UHFFFAOYSA-N,FVXDMCLIXYBLHJ,COc1ccc(NC(=O)NCCN2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,-5.512857913970947,0.2327694147825241,3.995213270187378,5.00736665725708,3.1774649620056152,1.1089318990707395,1.0,0.7716982960700989,0.5,2.0,1.7636264562606812,0.0,0.0047478778287768,6.181387901306152,0.0,0.0876203328371048,0.9288160800933838,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.1441757678985595,-5.512857913970947
FVXZEIOBVBIUHA-UHFFFAOYSA-O,FVXZEIOBVBIUHA,CC1CC[NH+](CCOc2ccccc2-c2ccccc2)CC1,geom_drugs,True,batch2,-3.6335952281951904,0.3033430576324463,4.430478096008301,4.084853172302246,0.4159956276416778,1.0850752592086792,1.0,0.9792460799217224,0.4545454680919647,0.0,2.232849836349488,0.0,0.1161580309271812,3.5394461154937744,0.4610221087932586,0.119552731513977,0.9768481254577636,0.0,0.0,9.0,22.0,2.0,2.0,0.0,0.1406047493219375,-3.6335952281951904
FWBZVRDQSZPTTO-UHFFFAOYSA-N,FWBZVRDQSZPTTO,CCn1cc(S(=O)(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1,geom_drugs,True,batch2,-5.36008358001709,0.3079708516597748,1.5689501762390137,2.6162683963775635,3.162142515182495,1.1033117771148682,1.0,0.8754721879959106,0.625,0.0,2.227809190750122,0.0,0.127228245139122,3.464712142944336,0.5843244194984436,0.1294766813516616,1.0,0.0,0.0,5.0,19.0,6.0,1.0,0.0,0.1780402660369873,-5.36008358001709
FWCXWRNANHZFAU-UHFFFAOYSA-N,FWCXWRNANHZFAU,CCN(CC)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O,geom_drugs,True,batch2,-3.8338468074798575,0.2782990634441376,3.1946001052856445,4.431330680847168,2.346098184585572,1.0614479780197144,1.0,1.0,0.5909090638160706,0.0,2.240220308303833,0.0,0.0589712411165237,2.947591781616211,0.0446005053818225,0.1198360472917556,0.2550525665283203,0.0,0.0,8.0,26.0,3.0,1.0,0.0,0.3384844064712524,-3.8338468074798575
FWEZGKIGXSIFTI-GZTJUZNOSA-N,FWEZGKIGXSIFTI,C=CCn1c(O)c(/C(C)=N/N2CCCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch2,-6.42543888092041,0.2619994580745697,0.165637657046318,1.7947726249694824,3.4049859046936035,1.0212472677230835,1.0,1.0,0.7727272510528564,1.0,2.0673954486846924,0.0,0.0402726680040359,2.69608211517334,0.6231131553649902,0.0429122075438499,0.7638128399848938,0.0,0.0,6.0,20.0,7.0,1.0,0.5115000009536743,0.2192808836698532,-6.42543888092041
FWMLSXBSPIIDFE-UHFFFAOYSA-N,FWMLSXBSPIIDFE,CC(C)CCSc1cc(NCCO)c([N+](=O)[O-])c2nonc12,geom_drugs,True,batch2,-5.714369297027588,0.236429825425148,4.4609150886535645,4.979788780212402,1.7147516012191772,1.0195268392562866,1.0,0.9014156460762024,0.4545454680919647,2.0,1.7771098613739014,0.0,0.0053920499049127,6.227338790893555,0.3200492262840271,0.0533098094165325,0.8531570434570312,0.0,0.0,7.0,20.0,1.0,1.0,0.1131666675209999,0.1691400706768036,-5.714369297027588
FWMMJXAXTDSXGW-UHFFFAOYSA-N,FWMMJXAXTDSXGW,Fc1ccc(N=C2NN=C(c3cc(F)ccc3F)CS2)cc1,geom_drugs,True,batch2,-5.662388801574707,0.263544887304306,0.2042597830295562,1.6077605485916138,3.28276801109314,0.9102795720100404,1.0,1.0,0.8181818127632141,1.0,1.96762216091156,0.0,0.0,0.4829544723033905,0.9619364738464355,0.0,1.0,1.0,0.5275871157646179,2.0,19.0,3.0,1.0,0.0,0.0890043675899505,-5.662388801574707
FWSCBLCZMLOYER-UHFFFAOYSA-N,FWSCBLCZMLOYER,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,geom_drugs,True,batch2,-5.310236930847168,0.2401187866926193,4.30418586730957,4.752848148345947,1.5487293004989624,1.1781792640686035,1.0,0.8754721879959106,0.4166666567325592,1.0,1.7254905700683594,0.0,0.0,4.969194412231445,0.3382501304149627,0.0,0.8743204474449158,0.0,0.0,11.0,18.0,1.0,2.0,0.0088666668161749,0.1911334544420242,-5.310236930847168
FWSZKWIFPQBSHK-UHFFFAOYSA-N,FWSZKWIFPQBSHK,c1ccc(C(c2nnnn2C2CCCC2)N2CCCCCC2)nc1,geom_drugs,True,batch2,-4.333252906799316,0.2926109433174133,3.673475980758667,4.039196968078613,1.4621487855911257,1.135340452194214,1.0,0.8754721879959106,0.5416666865348816,1.0,2.027893781661988,0.0,0.1161512434482574,3.3627383708953857,0.7241454124450684,0.1169228255748748,1.0,0.0,0.0,12.0,19.0,5.0,1.0,0.0,0.1482615619897842,-4.333252906799316
FWTINNJZDBUYSY-UHFFFAOYSA-N,FWTINNJZDBUYSY,COc1cccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)c1,geom_drugs,True,batch2,-5.080074310302734,0.2314397692680359,3.666764497756958,3.803002834320069,1.521465539932251,1.0775914192199707,0.94501131772995,0.7457547783851624,0.4583333432674408,1.0,1.892448902130127,0.0,0.0087308268994092,6.235032558441162,0.4157134294509887,0.0873319283127784,1.0,0.0,0.0,3.0,14.0,3.0,1.0,0.1668571382761001,0.1395605504512787,-5.080074310302734
FWUPWBJHMSKKIU-UHFFFAOYSA-N,FWUPWBJHMSKKIU,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cnc[nH]2)CC1,geom_drugs,True,batch2,-5.54032039642334,0.2542113065719604,2.733828067779541,4.030661106109619,2.1482388973236084,1.0168029069900513,1.0,0.7498234510421753,0.6363636255264282,0.0,2.266472578048706,0.0,0.0,1.7316142320632937,0.3273109197616577,0.0,0.9114530682563782,0.0,0.0,5.0,16.0,6.0,2.0,0.1550000011920929,0.1069463863968849,-5.54032039642334
FWZFIRRSDKNWBE-REZTVBANSA-N,FWZFIRRSDKNWBE,CCOC(=O)c1sc(N/N=C/c2cc(Br)c(O)c(OC)c2)nc1C,geom_drugs,True,batch2,-5.014800548553467,0.2445186078548431,0.3746983408927917,1.4053723812103271,3.2849509716033936,1.1104803085327148,1.0,0.8154478669166565,0.625,1.0,1.8127520084381104,0.0,0.0086834458634257,5.1361284255981445,0.2849343717098236,0.044332318007946,0.7137472629547119,0.0,0.0,1.0,13.0,4.0,4.0,0.3146666586399078,0.1615586727857589,-5.014800548553467
FXAAXYFTTPOBPH-UHFFFAOYSA-N,FXAAXYFTTPOBPH,CN(C)c1ccc(C(CNC(=O)c2ccco2)N2CCCC2)cc1,geom_drugs,True,batch2,-5.350966453552246,0.2540259063243866,4.152890682220459,4.765340328216553,1.926164507865905,1.1380358934402466,1.0,1.0,0.5416666865348816,1.0,2.080091714859009,0.0,0.030454147607088,5.012831211090088,0.0,0.1385121941566467,0.3801756799221039,0.0,0.0,7.0,26.0,2.0,1.0,0.0,0.4802000820636749,-5.350966453552246
FXDMDBVSJALYPJ-FBMGVBCBSA-N,FXDMDBVSJALYPJ,COc1ccc(N/N=C(/Oc2ccc([N+](=O)[O-])cc2)C(C)=O)cc1,geom_drugs,True,batch2,-3.836415529251098,0.2534587681293487,0.7613979578018188,1.882638931274414,3.114984035491944,1.0272974967956543,1.0,1.0,0.6666666865348816,0.0,2.3561160564422607,0.0,0.0,1.715370774269104,0.1828623861074447,0.0,1.0,0.0,0.0,8.0,17.0,4.0,1.0,0.3588333427906036,0.2734338045120239,-3.836415529251098
FXEXJPWSNQIZHC-UHFFFAOYSA-N,FXEXJPWSNQIZHC,CCc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)s1,geom_drugs,True,batch2,-5.003444194793701,0.2051715701818466,4.702349185943604,5.230897903442383,1.604477882385254,1.133620023727417,0.8592575192451477,0.7716982960700989,0.375,1.0,1.9532928466796875,0.0,0.0,6.816186904907227,0.0825414061546325,0.0,0.6977773308753967,0.0,0.0,4.0,15.0,0.0,0.0,0.0,0.2554043233394623,-5.003444194793701
FXHKSDYHDCSYSK-UHFFFAOYSA-N,FXHKSDYHDCSYSK,Cc1ccc(C)c(N2CCN(C(=S)NC3CCCCC3)CC2)c1,geom_drugs,True,batch2,-6.2544684410095215,0.2401217967271804,2.20698356628418,2.5153398513793945,1.6049593687057495,1.1772042512893677,1.0,1.0,0.6086956262588501,1.0,1.7570840120315552,0.0,0.0,4.261975765228272,0.4262481927871704,0.0,0.6995403170585632,0.0,0.0,10.0,26.0,2.0,3.0,0.0,0.1652313768863678,-6.2544684410095215
FXJAEQYVUIYOGT-UHFFFAOYSA-O,FXJAEQYVUIYOGT,COCC[NH2+]CCCCOc1ccccc1-c1ccccc1,geom_drugs,True,batch2,-2.528066873550415,0.2093227058649063,6.192395687103272,7.163840770721436,1.4592341184616089,1.0968315601348877,0.7975347638130188,0.6282434463500977,0.3181818127632141,1.0,2.014495849609375,0.0,0.0424658060073852,4.621272563934326,0.0,0.1407309770584106,0.2149673700332641,0.0,0.0,1.0,15.0,2.0,1.0,0.0,0.137405663728714,-2.528066873550415
FXJLTTMMLBWKDB-UHFFFAOYSA-N,FXJLTTMMLBWKDB,Fc1ccccc1CN1CCCN(C(=S)Nc2cccc(Cl)c2)C1,geom_drugs,True,batch2,-5.631163597106934,0.277798056602478,4.301575660705566,3.3223772048950195,0.2314048260450363,1.1255913972854614,1.0,1.0,0.5833333134651184,0.0,2.164872169494629,0.0,0.0608145929872989,5.04063606262207,0.0,0.1418564021587371,0.1690620929002761,1.0,0.4928319156169891,9.0,23.0,2.0,2.0,0.0,0.0759975910186767,-5.631163597106934
FXJRWTYEBRFESL-UHFFFAOYSA-N,FXJRWTYEBRFESL,O=C(c1cccnc1NCc1ccccc1)N1CCOCC1,geom_drugs,True,batch2,-4.743470668792725,0.2351069003343582,4.238335132598877,5.482829570770264,2.749166488647461,0.9926021695137024,0.9943947792053224,0.8454599976539612,0.5,2.0,2.0599477291107178,0.0,0.0,7.428952693939209,0.0,0.0,0.4808956980705261,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.1568077802658081,-4.743470668792725
FXLMJOJNRSLCFI-UHFFFAOYSA-N,FXLMJOJNRSLCFI,CC1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1,geom_drugs,True,batch2,-5.056208610534668,0.250601977109909,1.3087762594223022,2.982075929641724,2.3865177631378174,1.1111397743225098,1.0,1.0,0.695652186870575,0.0,2.237610578536988,0.0,0.0,4.566619396209717,0.297029048204422,0.0,0.6178784370422363,0.0,0.0,6.0,17.0,3.0,3.0,0.0,0.1488880962133407,-5.056208610534668
FXMJOLASLFXALA-UHFFFAOYSA-N,FXMJOLASLFXALA,O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(Cl)cc2)C1,geom_drugs,True,batch2,-6.060687065124512,0.2486580610275268,2.7799479961395264,2.81367826461792,3.0698235034942627,1.1230968236923218,1.0,1.0,0.6666666865348816,1.0,1.828796625137329,0.0,0.0182238426059484,6.027961730957031,0.4060660898685455,0.134568378329277,1.0,0.0,0.0,5.0,20.0,4.0,2.0,0.020888889208436,0.1120640486478805,-6.060687065124512
FXPIJJAIQMWGQQ-UHFFFAOYSA-N,FXPIJJAIQMWGQQ,O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccccc1,geom_drugs,True,batch2,-4.362595081329346,0.2357026487588882,1.578818678855896,2.2187201976776123,2.7647383213043213,1.0715985298156738,1.0,0.6201061010360718,0.5652173757553101,2.0,2.0314950942993164,0.0,0.0095001496374607,5.909975051879883,0.0,0.1191574707627296,0.7224944233894348,0.0,0.0,4.0,10.0,5.0,3.0,0.2702381014823913,0.0938279628753662,-4.362595081329346
FXQBJGLZBHSROX-UHFFFAOYSA-N,FXQBJGLZBHSROX,Cc1ccccc1NC(=S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-5.0886640548706055,0.2400872260332107,3.901787281036377,3.457528114318848,0.5371242165565491,1.190078854560852,1.0,0.8454599976539612,0.52173912525177,1.0,1.9650548696517944,0.0,0.0,6.24148416519165,0.4025907814502716,0.0,0.6207559704780579,0.0,0.0,11.0,16.0,2.0,3.0,0.0,0.1349430531263351,-5.0886640548706055
FXQQNYZQTADODM-UHFFFAOYSA-N,FXQQNYZQTADODM,O=C(NC(=O)c1ccccc1)OCC1CCCN2CCCCC12,geom_drugs,True,batch2,-5.248797416687012,0.263570636510849,1.5041775703430176,2.813107490539551,2.958661794662476,1.0804014205932615,1.0,1.0,0.6521739363670349,0.0,2.2817482948303223,0.0,0.0275235977023839,4.289118766784668,0.0,0.0740496441721916,0.3863493800163269,0.0,0.0,1.0,21.0,4.0,1.0,0.0,0.1473654210567474,-5.248797416687012
FXQRYZNCQKECNT-UHFFFAOYSA-N,FXQRYZNCQKECNT,COc1ccc(O)c(CN2CCCC(C(=O)c3sccc3C)C2)c1,geom_drugs,True,batch2,-6.820621967315674,0.3017740547657013,4.015186309814453,3.464148998260498,0.4032970666885376,1.137835144996643,1.0,1.0,0.5833333134651184,1.0,1.925920844078064,0.0,0.1365577280521392,3.3596646785736084,0.6465956568717957,0.1374308168888092,1.0,1.0,0.7976968884468079,7.0,23.0,2.0,2.0,0.0,0.1496199369430542,-6.820621967315674
FXQSPBGOYOZCPZ-UHFFFAOYSA-N,FXQSPBGOYOZCPZ,CCC(Oc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-4.847254753112793,0.2907380759716034,3.197944402694702,4.160773754119873,2.4402763843536377,1.1139211654663086,1.0,1.0,0.5833333134651184,1.0,2.05721116065979,0.0,0.1114956736564636,2.29973578453064,0.4041385650634765,0.1365382373332977,0.493365615606308,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.1631450057029724,-4.847254753112793
FXRXVYFGNAXCPP-UHFFFAOYSA-N,FXRXVYFGNAXCPP,Cn1c(N)c(C(=O)COc2ccc(Cl)cc2Cl)c(=O)n(C)c1=O,geom_drugs,True,batch2,-5.23615312576294,0.2575370371341705,2.9805922508239746,3.161533832550049,1.443516492843628,1.017261624336243,1.0,0.9686915278434752,0.5652173757553101,0.0,2.3000407218933105,0.0,0.0074698128737509,5.827659606933594,0.5751924514770508,0.0419726818799972,0.7756807208061218,0.0,0.0,4.0,16.0,2.0,2.0,0.1729523837566375,0.1945569366216659,-5.23615312576294
FXSDYUXIDOAUCM-UHFFFAOYSA-N,FXSDYUXIDOAUCM,N/C(=N\OC(=O)CSc1ccccc1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-4.791429042816162,0.2476783394813537,3.832717180252075,4.990855693817139,3.1463463306427,1.0018351078033447,0.9682974219322203,0.6201061010360718,0.52173912525177,0.0,2.1139729022979736,0.0,0.0001659467816352,7.630599021911621,0.0,0.0449077561497688,0.2795677781105041,0.0,0.0,3.0,11.0,5.0,1.0,0.5692856907844543,0.7019113302230835,-4.791429042816162
FXSVNCBUPHSAAE-UHFFFAOYSA-N,FXSVNCBUPHSAAE,CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(C)cc2)N1,geom_drugs,True,batch2,-5.180281162261963,0.2421461939811706,3.982725381851196,4.861338138580322,2.4028191566467285,1.0517276525497437,1.0,0.8333140015602112,0.5,1.0,2.038985013961792,0.0,0.0,6.464256763458252,0.0,0.0,0.2800849974155426,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1417095363140106,-5.180281162261963
FXTYSFLXNCTLMF-UHFFFAOYSA-N,FXTYSFLXNCTLMF,Cc1ccc(NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch2,-5.353282928466797,0.2306076884269714,3.818567514419556,4.984476089477539,2.7246627807617188,1.11423659324646,1.0,0.7716982960700989,0.5,2.0,1.8574024438858032,0.0,0.0001038340415107,7.82710075378418,0.0287458375096321,0.0438467934727668,0.3877952694892883,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.283920407295227,-5.353282928466797
FXWAORWTZYSEBU-UHFFFAOYSA-N,FXWAORWTZYSEBU,CN(C)c1nc(SCc2ccccc2Cl)nc2c1CCCC2,geom_drugs,True,batch2,-5.636086463928223,0.2825565338134765,3.1544294357299805,3.4930899143218994,1.4325826168060305,1.070939064025879,1.0,0.9070757627487184,0.5909090638160706,1.0,1.7816685438156128,0.0,0.0913535803556442,3.904301881790161,0.4892932474613189,0.1034147664904594,1.0,0.0,0.0,3.0,15.0,2.0,0.0,0.0,0.1938979923725128,-5.636086463928223
FXWZXAMYPOULGR-UHFFFAOYSA-N,FXWZXAMYPOULGR,CN(C)c1nc(SCc2ccc(Cl)cc2)nc2c1CCCC2,geom_drugs,True,batch2,-5.09956169128418,0.2536877691745758,2.972903251647949,3.866436004638672,2.017618417739868,1.071111083030701,1.0,0.93301922082901,0.5909090638160706,1.0,1.8357445001602173,0.0,0.0272123347967863,4.808167457580566,0.0,0.1038936823606491,0.4369498491287231,0.0,0.0,0.0,17.0,2.0,1.0,0.0,0.2116980105638504,-5.09956169128418
FXXVGPJUFBEBEC-UHFFFAOYSA-N,FXXVGPJUFBEBEC,CC(C)N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O,geom_drugs,True,batch2,-6.265105247497559,0.2515040040016174,0.2036590576171875,1.8069099187850952,3.2978336811065674,1.0691039562225342,1.0,1.0,0.695652186870575,0.0,2.305869102478028,0.0,0.0,4.205070972442627,0.159391313791275,0.0,1.0,0.0,0.0,4.0,22.0,4.0,3.0,0.020888889208436,0.1486640125513076,-6.265105247497559
FXYUFCNBXPWDEU-UHFFFAOYSA-N,FXYUFCNBXPWDEU,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccccn1,geom_drugs,True,batch2,-6.377809524536133,0.2694972157478332,1.4906389713287354,2.9260518550872803,2.59560775756836,0.9174480438232422,1.0,0.8932783007621765,0.7727272510528564,1.0,2.0477986335754395,0.0,0.0182063318789005,2.274402379989624,0.0,0.0451097935438156,0.6969234347343445,0.0,0.0,3.0,16.0,7.0,1.0,0.8853541612625122,0.331102579832077,-6.377809524536133
FXZFKGDBRDZYRV-UHFFFAOYSA-N,FXZFKGDBRDZYRV,FC(F)(F)c1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1,geom_drugs,True,batch2,-5.68155574798584,0.2448247820138931,0.8382506966590881,2.182339191436768,3.4048938751220703,1.079827904701233,1.0,1.0,0.7083333134651184,1.0,2.001504182815552,0.0,0.0080559542402625,4.294783592224121,0.549006462097168,0.010870462283492,0.2388251274824142,0.0,0.0,2.0,22.0,4.0,1.0,0.0,0.1837066262960434,-5.68155574798584
FYAJFNNIDSCACB-UHFFFAOYSA-O,FYAJFNNIDSCACB,Cc1ccc(OCC(=O)N2CC[NH+](Cc3cccnc3)CC2)cc1,geom_drugs,True,batch2,-5.668036460876465,0.2975271940231323,1.7631386518478394,0.6504042744636536,2.0038177967071533,1.1260502338409424,1.0,1.0,0.6666666865348816,1.0,2.0384678840637207,0.0,0.1268895864486694,2.768176794052124,0.9400395154953004,0.1329449415206909,0.9950169324874878,1.0,0.9356861114501952,9.0,24.0,4.0,3.0,0.0,0.1522018015384674,-5.668036460876465
FYCKFNSMDWLAEQ-UHFFFAOYSA-N,FYCKFNSMDWLAEQ,O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1cncc(Br)c1,geom_drugs,True,batch2,-5.008827686309815,0.2518970072269439,2.0551562309265137,3.013090133666992,3.191868543624878,0.9563584327697754,1.0,0.6938678622245789,0.6818181872367859,1.0,1.995460867881775,0.0,0.0,1.2766824960708618,0.7232111692428589,0.0,1.0,0.0,0.0,4.0,12.0,6.0,1.0,0.5308571457862854,0.5212950110435486,-5.008827686309815
FYCYBNNFOJAZJQ-UHFFFAOYSA-N,FYCYBNNFOJAZJQ,CN1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1,geom_drugs,True,batch2,-4.721651077270508,0.2551289796829223,3.072136402130127,2.19241714477539,1.9394268989562988,1.006021499633789,1.0,1.0,0.695652186870575,0.0,2.207592725753784,0.0,0.0,6.694503307342529,0.7101473212242126,0.0,0.5131340026855469,0.0,0.0,5.0,24.0,4.0,1.0,0.1080000028014183,0.1261995583772659,-4.721651077270508
FYDVTIGGGKTQHE-UHFFFAOYSA-N,FYDVTIGGGKTQHE,O=C(NCC(c1cccnc1)N1CCOCC1)NC1CCCCC1,geom_drugs,True,batch2,-4.936086654663086,0.2110463827848434,4.567684650421143,4.494945526123047,1.0761853456497192,1.1631828546524048,0.9206330180168152,0.7716982960700989,0.4166666567325592,2.0,1.9275599718093872,0.0,0.0015874523669481,6.4261474609375,0.2434554100036621,0.0428319722414016,0.7146745920181274,0.0,0.0,4.0,15.0,2.0,3.0,0.0360555537045002,0.1279936879873275,-4.936086654663086
FYDXTSDJPHQUMZ-UHFFFAOYSA-N,FYDXTSDJPHQUMZ,CC1(C)Cc2ccccc2C(NNC(=O)c2ccccn2)=N1,geom_drugs,True,batch2,-5.123576641082764,0.2576276957988739,3.0479226112365723,3.776221990585327,1.85798180103302,0.9833978414535522,1.0,0.7198113203048706,0.5909090638160706,0.0,2.336829423904419,0.0,0.0,1.8886151313781736,0.2446338087320327,0.0,0.6440954804420471,0.0,0.0,2.0,12.0,5.0,1.0,0.1063333302736282,0.16730996966362,-5.123576641082764
FYEKBVDGRTWTGQ-UHFFFAOYSA-N,FYEKBVDGRTWTGQ,O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)NCc1ccccc1,geom_drugs,True,batch2,-6.974860668182373,0.2402023077011108,3.504854679107666,2.1513805389404297,0.3987741768360138,1.15707528591156,1.0,1.0,0.5833333134651184,1.0,1.8634248971939087,0.0,0.0,4.214128017425537,0.3480846881866455,0.0,0.830508828163147,1.0,0.9556385278701782,18.0,29.0,2.0,2.0,0.0,0.2293505817651748,-6.974860668182373
FYFMMYDSPMPQTP-UHFFFAOYSA-N,FYFMMYDSPMPQTP,Cc1cccc(C)c1NC(=S)NCCSc1ccc(Cl)cc1,geom_drugs,True,batch2,-5.092078685760498,0.2506591975688934,2.499238967895508,3.070176362991333,1.816640853881836,1.1071254014968872,1.0,0.8714034557342529,0.5454545617103577,0.0,2.114877939224243,0.0,0.0,5.324029922485352,0.1652304381132125,0.0,0.6401389837265015,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1798731535673141,-5.092078685760498
FYFRKLHNAOOZII-UHFFFAOYSA-O,FYFRKLHNAOOZII,O=C(C1CCC[NH+](Cc2ccccc2F)C1)N1CCCCC1,geom_drugs,True,batch2,-6.152047157287598,0.269774466753006,2.7338321208953857,3.8283028602600098,2.3373985290527344,1.0639712810516355,1.0,1.0,0.6818181872367859,0.0,2.2489442825317383,0.0,0.040225725620985,4.690603733062744,0.0,0.1402082741260528,1.0,0.0,0.0,10.0,32.0,3.0,2.0,0.0,0.1321196109056472,-6.152047157287598
FYGREZKTJIXWIH-UHFFFAOYSA-N,FYGREZKTJIXWIH,OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccc(F)c1,geom_drugs,True,batch2,-7.077528476715088,0.3083163201808929,1.592866063117981,1.164275884628296,2.485175132751465,0.9548386931419371,1.0,1.0,0.8636363744735718,0.0,2.2575385570526123,0.0,0.1025113388895988,2.2936222553253174,0.3150557279586792,0.1258830726146698,0.4747186601161957,1.0,0.4329696595668793,10.0,33.0,2.0,2.0,0.0,0.1717064529657364,-7.077528476715088
FYHJPPHHIBKPHB-UHFFFAOYSA-N,FYHJPPHHIBKPHB,Cc1cccc(OCCNC(=S)NC(=O)c2cccnc2)c1,geom_drugs,True,batch2,-5.424667835235596,0.2347143143415451,4.344171047210693,2.401459217071533,-0.3247672617435455,1.0106666088104248,1.0,0.949233889579773,0.5,2.0,1.8914363384246824,0.0,0.0,5.380405902862549,0.7869092226028442,0.0,0.569983184337616,1.0,0.9973798394203186,10.0,20.0,2.0,2.0,0.0216666664928197,0.1868702471256256,-5.424667835235596
FYIHYQLXQZFXTR-UHFFFAOYSA-N,FYIHYQLXQZFXTR,CC(C)CCN(C)C1CCN(C(=O)Nc2c(F)cccc2F)CC1,geom_drugs,True,batch2,-6.775509357452393,0.2766324877738952,3.0820846557617188,1.6456023454666138,1.5000841617584229,1.1580501794815063,1.0,1.0,0.7083333134651184,0.0,2.181365489959717,0.0,0.0587444379925727,2.2825732231140137,0.9296126961708068,0.0725020244717598,1.0,1.0,0.7876418232917786,7.0,21.0,3.0,3.0,0.0,0.1559818238019943,-6.775509357452393
FYIZGUYXUWGGRN-UHFFFAOYSA-N,FYIZGUYXUWGGRN,CCC1CCCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-4.618471145629883,0.1915060877799987,4.853954315185547,3.842682838439941,-0.3733915090560913,1.0321720838546753,0.7934191823005676,0.6201061010360718,0.4545454680919647,1.0,1.9882259368896484,0.0,0.0,3.037376880645752,0.0,0.0,0.8188197612762451,0.0,0.0,9.0,11.0,3.0,1.0,0.1289999932050705,0.1805857121944427,-4.618471145629883
FYIZVHHLHNVTLQ-RGEXLXHISA-N,FYIZVHHLHNVTLQ,CN(C)CCCNCCCNC(=O)/C(=N\O)c1ccccn1,geom_drugs,True,batch2,-4.455846786499023,0.2654692530632019,0.5198124647140503,2.067033052444458,3.3701164722442627,1.0860501527786257,1.0,0.6979365348815918,0.5909090638160706,1.0,1.9238481521606443,0.0,0.0542658418416976,4.28633451461792,0.0,0.1457762271165847,1.0,0.0,0.0,4.0,14.0,6.0,3.0,0.4264285862445831,0.155773252248764,-4.455846786499023
FYJMPRCYFCWMCU-UHFFFAOYSA-N,FYJMPRCYFCWMCU,Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)C(C)(C)C,geom_drugs,True,batch2,-4.299372673034668,0.2601994276046753,4.161757469177246,4.349432945251465,1.5334032773971558,1.1169319152832031,1.0,0.7757669687271118,0.4583333432674408,0.0,2.255096435546875,0.0,0.0214935149997472,2.528959274291992,0.0,0.0481091476976871,0.5673524737358093,0.0,0.0,7.0,17.0,4.0,3.0,0.3412222266197204,0.2379927635192871,-4.299372673034668
FYJNZHPFVLWURE-CAPFRKAQSA-N,FYJNZHPFVLWURE,CCOC(=O)/C(=N\Nc1ccccc1Cl)N(C)C1CCCCC1,geom_drugs,True,batch2,-4.36063814163208,0.2492124438285827,2.9880504608154297,4.372172832489014,2.260141611099243,1.1294050216674805,1.0,1.0,0.6086956262588501,1.0,2.0779342651367188,0.0,0.0195952244102954,3.9853782653808594,0.0,0.0457246638834476,0.7079306244850159,0.0,0.0,12.0,22.0,5.0,1.0,0.0,0.2492875605821609,-4.36063814163208
FYKHBBWYNPHTRP-UHFFFAOYSA-N,FYKHBBWYNPHTRP,O=C(CC1Nc2ccccc2NC1=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch2,-6.614222526550293,0.2569159567356109,0.5238791704177856,1.5335794687271118,3.313472986221313,0.98910391330719,1.0,1.0,0.7916666865348816,0.0,2.132630586624145,0.0,0.0,2.8369829654693604,0.0,0.0,0.5780972838401794,0.0,0.0,2.0,20.0,5.0,4.0,0.3415476083755493,0.1882726401090622,-6.614222526550293
FYKHMVHCYSCVJG-UHFFFAOYSA-N,FYKHMVHCYSCVJG,C=C(C)c1cccc(C(C)(C)NC(=O)NCCN(CC)CC)c1,geom_drugs,True,batch2,-4.261836528778076,0.2539843916893005,2.630828857421875,3.5561940670013428,2.763507604598999,1.2014909982681274,1.0,1.0,0.6521739363670349,1.0,2.085484266281128,0.0,0.0309331603348255,1.326186180114746,0.6693792939186096,0.0744124501943588,1.0,0.0,0.0,12.0,31.0,4.0,2.0,0.0,0.1603079587221145,-4.261836528778076
FYKSUAVLSLEKNU-UHFFFAOYSA-N,FYKSUAVLSLEKNU,COc1ccc(OCC(=O)O/N=C(\N)c2ccc(OC)cc2)cc1,geom_drugs,True,batch2,-5.004835605621338,0.2519215643405914,1.74586284160614,3.0165414810180664,2.37299919128418,1.0610178709030151,1.0,0.9192217588424684,0.625,1.0,2.049574375152588,0.0,0.0225421637296676,3.2269928455352783,0.0,0.0450925417244434,0.5944163203239441,0.0,0.0,3.0,17.0,5.0,3.0,0.385357141494751,0.452071875333786,-5.004835605621338
FYLUKCVCKGVMPZ-UHFFFAOYSA-N,FYLUKCVCKGVMPZ,O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,geom_drugs,True,batch2,-4.417557239532471,0.2468787580728531,1.4604723453521729,1.4977869987487793,2.97678542137146,1.1426522731781006,1.0,0.7198113203048706,0.5833333134651184,1.0,1.9232635498046875,0.0,0.0146465804427862,5.611955165863037,0.2446262091398239,0.1254284977912902,0.8266690969467163,0.0,0.0,3.0,13.0,5.0,4.0,0.2702381014823913,0.1344945281744003,-4.417557239532471
FYOQYIXESROLGZ-UHFFFAOYSA-N,FYOQYIXESROLGZ,CN1CCC(N(C)C(=S)Nc2ccc(SC(F)F)cc2)CC1,geom_drugs,True,batch2,-5.659523963928223,0.3036486506462097,2.0965137481689453,3.266062021255493,2.996546506881714,1.0827813148498535,1.0,1.0,0.6363636255264282,0.0,2.210388660430908,0.0,0.116716668009758,2.318960189819336,0.8930138349533081,0.1417134553194046,1.0,1.0,0.448717713356018,8.0,24.0,3.0,2.0,0.0,0.2142498940229416,-5.659523963928223
FYTYNQBPEZIVJX-GZTJUZNOSA-N,FYTYNQBPEZIVJX,O=S1(=O)N=C(N(CCO)/N=C/c2ccncc2)c2ccccc21,geom_drugs,True,batch2,-5.434922218322754,0.2460168749094009,3.503506183624268,4.68734884262085,2.1830055713653564,0.9970752596855164,1.0,0.7976417541503906,0.47826087474823,1.0,1.8492966890335083,0.0,0.0,7.752330780029297,0.0,0.0,0.3611924648284912,0.0,0.0,6.0,15.0,3.0,1.0,0.2515714168548584,0.1530434936285019,-5.434922218322754
FYXJNIGRTLZKGK-UHFFFAOYSA-O,FYXJNIGRTLZKGK,CSc1ccc(OC2CC[NH+](Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,-5.567485809326172,0.2593261301517486,2.7352895736694336,3.6531901359558105,3.280470132827759,1.0910967588424685,1.0,1.0,0.6818181872367859,0.0,2.1943957805633545,0.0,0.0186343565583229,5.530433654785156,0.0,0.1448769271373748,0.7045031785964966,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.1537853777408599,-5.567485809326172
FYZDPCXQOMLROI-UHFFFAOYSA-N,FYZDPCXQOMLROI,CCn1cc(C2N3CC4(C)CN2CC(C)(C3)C4=O)c2ccccc21,geom_drugs,True,batch2,-4.726482391357422,0.2767116129398346,2.229559421539306,3.617985010147095,2.3285701274871826,1.1081290245056152,1.0,1.0,0.75,0.0,2.143059253692627,0.0,0.057927019894123,3.127609968185425,0.1245448812842369,0.1160059124231338,0.3837770819664001,0.0,0.0,11.0,31.0,4.0,2.0,0.0,0.1576044708490371,-4.726482391357422
FYZKTBZTLDBJBM-UHFFFAOYSA-N,FYZKTBZTLDBJBM,Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])o1,geom_drugs,True,batch2,-4.664680480957031,0.2600975930690765,2.884176731109619,3.7035303115844727,2.169358253479004,0.9665663242340088,1.0,0.7976417541503906,0.5454545617103577,0.0,2.3763973712921143,0.0,0.0,5.736425399780273,0.4405677318572998,0.0,0.866568386554718,0.0,0.0,4.0,16.0,4.0,3.0,0.3562857210636139,0.2007517963647842,-4.664680480957031
FZACXQZFKOSSKN-UHFFFAOYSA-N,FZACXQZFKOSSKN,CCCOP(=O)(OCCC)C1(Nc2ccc(C)cc2)CCCCC1,geom_drugs,True,batch2,-3.538540840148926,0.2119664400815963,4.542943477630615,4.890169620513916,1.035111665725708,1.2541648149490356,0.885080873966217,0.7976417541503906,0.375,1.0,2.0643832683563232,0.0,0.0015142196789383,6.245986461639404,0.2800069451332092,0.0308012757450342,0.4332849979400635,0.0,0.0,8.0,16.0,1.0,2.0,0.0,0.1376928091049194,-3.538540840148926
FZAFKFPNETYCFL-UHFFFAOYSA-N,FZAFKFPNETYCFL,CCCc1nnc(SCC(=O)Nc2ccc(OC)cc2)n1N,geom_drugs,True,batch2,-6.166623592376709,0.2332125604152679,0.9980480074882508,1.2125203609466553,3.140904188156128,1.0311684608459473,1.0,0.6201061010360718,0.6363636255264282,2.0,1.778072476387024,0.0,0.0,1.616623044013977,0.6402455568313599,0.0,1.0,0.0,0.0,8.0,11.0,6.0,2.0,0.5008571147918701,0.3515444099903106,-6.166623592376709
FZCGIRNYLGVUGK-UHFFFAOYSA-N,FZCGIRNYLGVUGK,CC(C(=O)N1CCN(C)CC1)N1C(=O)c2ccccc2C1=O,geom_drugs,True,batch2,-7.755569458007812,0.2743692994117737,0.8631010055541992,1.046736240386963,3.003456115722656,0.9864372611045836,1.0,1.0,0.8636363744735718,0.0,2.239614725112915,0.0,0.0380624122917652,5.512407779693604,0.7292701005935669,0.1448986828327179,0.5345025062561035,0.0,0.0,9.0,24.0,5.0,2.0,0.0129166664555668,0.5980728268623352,-7.755569458007812
FZCHILGWCTZSJZ-UHFFFAOYSA-O,FZCHILGWCTZSJZ,CC1CC[NH+](CCC(=O)Nc2ccc3c(c2)OCCO3)CC1,geom_drugs,True,batch2,-4.661994457244873,0.2688280344009399,2.7313427925109863,3.294076681137085,1.473997950553894,1.0459067821502686,1.0,1.0,0.6363636255264282,0.0,2.318653106689453,0.0,0.0364835262298584,1.801306128501892,0.0429414249956607,0.1189965084195137,0.2871764898300171,0.0,0.0,10.0,27.0,3.0,3.0,0.0,0.228328451514244,-4.661994457244873
FZCWTWSCBMTFPT-UHFFFAOYSA-N,FZCWTWSCBMTFPT,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cc(Br)ccc1Cl,geom_drugs,True,batch2,-4.737775802612305,0.2402099072933197,1.971835732460022,1.6254968643188477,2.5514016151428223,1.1555842161178589,1.0,1.0,0.6666666865348816,1.0,1.709802269935608,0.0,0.0,1.7192884683609009,0.4625175595283508,0.0,0.5499681234359741,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1273973286151886,-4.737775802612305
FZFOPZBSSGNNEB-UHFFFAOYSA-N,FZFOPZBSSGNNEB,C=CCn1c(O)c(C(C)=NCCN2CCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch2,-6.076417922973633,0.2369649410247802,4.04156494140625,5.053048133850098,1.7097903490066528,1.0862221717834473,1.0,0.7198113203048706,0.6086956262588501,2.0,1.9295365810394287,0.0,0.0131538091227412,5.213273048400879,0.0,0.0724702104926109,0.2301473617553711,0.0,0.0,5.0,13.0,6.0,1.0,0.4384285807609558,0.1259550154209137,-6.076417922973633
FZGRXTVTOMMHAH-UHFFFAOYSA-N,FZGRXTVTOMMHAH,COC(=O)c1sccc1NC(=S)Nc1cc(C)ccc1OC,geom_drugs,True,batch2,-5.031475067138672,0.2041511684656143,4.89142370223999,6.213351726531982,2.405983686447144,1.021906852722168,0.8412843346595764,0.6979365348815918,0.409090906381607,1.0,1.9715445041656487,0.0,2.061447730739019e-06,9.308826446533203,0.0,0.0464437082409858,0.5039574503898621,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.1444054245948791,-5.031475067138672
FZGWAYRIGMHCRR-UHFFFAOYSA-N,FZGWAYRIGMHCRR,C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OC)n1,geom_drugs,True,batch2,-4.999385356903076,0.2573734819889068,2.7057759761810303,3.956110715866089,2.7020063400268555,0.9355985522270204,1.0,0.6938678622245789,0.5909090638160706,1.0,2.0146284103393555,0.0,0.0022278514225035,6.273016452789307,0.2337324917316436,0.0472305975854396,0.7033423185348511,0.0,0.0,5.0,12.0,5.0,1.0,0.510185182094574,0.1145275682210922,-4.999385356903076
FZJRGVBAIKUEGS-UHFFFAOYSA-N,FZJRGVBAIKUEGS,COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccoc1,geom_drugs,True,batch2,-5.192092418670654,0.2513162493705749,1.6653144359588623,2.763046264648437,2.978372573852539,1.1103368997573853,1.0,0.9970521926879884,0.6666666865348816,1.0,1.694306492805481,0.0,0.0237848963588476,1.6928654909133911,0.2332862168550491,0.0839365795254707,0.8872371315956116,0.0,0.0,6.0,20.0,6.0,4.0,0.5109999775886536,0.1781637072563171,-5.192092418670654
FZNVACKUQNNXCV-UHFFFAOYSA-N,FZNVACKUQNNXCV,CC1CCCCN1CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,geom_drugs,True,batch2,-5.7027506828308105,0.2652009725570678,0.4801127314567566,1.6648075580596924,3.1448566913604736,1.1204301118850708,1.0,0.8973469734191895,0.5833333134651184,0.0,2.2178754806518555,0.0,0.0326988361775875,2.957911491394043,0.0,0.0663629174232482,1.0,0.0,0.0,8.0,18.0,4.0,1.0,0.2338095307350158,0.2096502929925918,-5.7027506828308105
FZQYLHARHNRWSR-UHFFFAOYSA-N,FZQYLHARHNRWSR,Clc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2,geom_drugs,True,batch2,-4.9674835205078125,0.2627076208591461,3.27842116355896,3.736678123474121,1.3583067655563354,0.952172040939331,1.0,0.9548940062522888,0.6363636255264282,0.0,2.1357903480529785,0.0,0.0,4.247163772583008,0.2892155051231384,0.0,1.0,0.0,0.0,3.0,16.0,3.0,3.0,0.0,0.2505394518375397,-4.9674835205078125
FZRMCIRAEKFIGO-UHFFFAOYSA-N,FZRMCIRAEKFIGO,Cc1cc(C)c(O)c(NC(=S)NC(=O)Cc2ccccc2)c1,geom_drugs,True,batch2,-5.859752655029297,0.2442202568054199,3.49447250366211,4.427853584289551,2.5354936122894287,1.0166882276535034,1.0,0.8454599976539612,0.5454545617103577,1.0,1.8332946300506592,0.0,0.0,6.639610290527344,0.0,0.0,0.8990540504455566,0.0,0.0,4.0,16.0,2.0,2.0,0.0113333333283662,0.1355160623788833,-5.859752655029297
FZUQKJXVPLEVDN-UHFFFAOYSA-N,FZUQKJXVPLEVDN,Cc1ccc(C(=O)NC(NCc2ccccc2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch2,-5.338656902313232,0.2192026525735855,4.721441268920898,5.4303717613220215,2.404522180557251,1.124645113945007,0.9150460958480836,0.7716982960700989,0.4347825944423675,1.0,2.0280511379241943,0.0,0.0,4.215324878692627,0.3432423770427704,0.0,0.6620054841041565,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.177341803908348,-5.338656902313232
FZXACDJFYNZVBL-UHFFFAOYSA-N,FZXACDJFYNZVBL,CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCC2)c1,geom_drugs,True,batch2,-5.965404510498047,0.2426176816225052,3.80242133140564,4.596134185791016,3.020625114440918,1.0620214939117432,1.0,0.8235852122306824,0.5454545617103577,1.0,1.9231311082839968,0.0,0.001947340904735,6.8806986808776855,0.0353927090764045,0.1151802092790603,0.8470287322998047,0.0,0.0,7.0,17.0,3.0,1.0,0.0810000002384185,0.2177161276340484,-5.965404510498047
GAEDELVKKHGNDT-UHFFFAOYSA-N,GAEDELVKKHGNDT,O=C(CN1CCOCC1)Nc1ccccc1Sc1ccc(Cl)cc1,geom_drugs,True,batch2,-5.164944648742676,0.240392729640007,4.650211811065674,4.257356643676758,0.8679212927818298,1.129605770111084,1.0,0.9548940062522888,0.5,1.0,2.0777575969696045,0.0,0.0,5.744609832763672,0.6197247505187988,0.0,0.5013857483863831,0.0,0.0,4.0,16.0,0.0,1.0,0.0,0.2202900052070617,-5.164944648742676
GAEYHGFYHXRLLR-UHFFFAOYSA-N,GAEYHGFYHXRLLR,COc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1Cl,geom_drugs,True,batch2,-5.664790153503418,0.2409608960151672,1.611709475517273,2.704904794692993,2.76131558418274,1.090121865272522,1.0,1.0,0.625,1.0,2.090062379837036,0.0,0.0,3.0214195251464844,0.5548083782196045,0.0,0.8386355638504028,0.0,0.0,10.0,21.0,5.0,2.0,0.1020833328366279,0.1604416370391845,-5.664790153503418
GAGMVBNVXIKREK-UHFFFAOYSA-N,GAGMVBNVXIKREK,CCCc1c(C)nc(N2CCN(c3ccccc3F)CC2)[nH]c1=O,geom_drugs,True,batch2,-7.05464506149292,0.2507246136665344,2.9201016426086426,2.745600700378418,1.0375460386276243,1.102910399436951,1.0,1.0,0.6666666865348816,0.0,2.233156681060791,0.0,0.0,4.821686744689941,0.6659821271896362,0.0,0.740649402141571,0.0,0.0,7.0,24.0,4.0,2.0,0.0,0.1427082419395446,-7.05464506149292
GAIBEXYPWQHFBN-UHFFFAOYSA-N,GAIBEXYPWQHFBN,O=[N+]([O-])c1c(NCCO)cc(N2CCCCC2)c2nonc12,geom_drugs,True,batch2,-5.082088947296143,0.2444634735584259,4.638860702514648,3.5968170166015625,0.6397950649261475,0.9550681114196776,0.9369677901268004,0.8754721879959106,0.409090906381607,1.0,1.8238528966903689,0.0,0.0179540403187274,5.256345272064209,0.7791326642036438,0.0516739748418331,0.6978906989097595,0.0,0.0,8.0,19.0,1.0,3.0,0.1065925955772399,0.2169757038354873,-5.082088947296143
GAKCBJCFHBDGKB-UHFFFAOYSA-O,GAKCBJCFHBDGKB,CC1(C)CC([NH+](CCc2ccccc2)Cc2ccccc2)CCO1,geom_drugs,True,batch2,-4.809110164642334,0.3005728721618652,4.264132976531982,4.736129760742188,1.5454277992248535,1.2054193019866943,1.0,1.0,0.4583333432674408,0.0,2.2032992839813232,0.0,0.112255223095417,3.128197193145752,0.6215154528617859,0.1124000027775764,1.0,0.0,0.0,5.0,21.0,1.0,1.0,0.0,0.157306283712387,-4.809110164642334
GAKFKKUTHKEDDT-UHFFFAOYSA-N,GAKFKKUTHKEDDT,Cc1ccc(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,geom_drugs,True,batch2,-6.305659294128418,0.2500019967556,3.8526129722595215,4.455796241760254,3.330065965652466,1.087254524230957,1.0,0.9751774072647096,0.5416666865348816,1.0,1.8931268453598025,0.0,0.0199540983885526,5.396510601043701,0.2030379623174667,0.1333191990852356,0.2586478888988495,0.0,0.0,3.0,21.0,4.0,4.0,0.0643333345651626,0.2435657083988189,-6.305659294128418
GAOQRGXWQHQIHL-UHFFFAOYSA-O,GAOQRGXWQHQIHL,COc1ccc2ccccc2c1CNCC[NH+]1CCOCC1,geom_drugs,True,batch2,-4.727566242218018,0.2822352945804596,4.716795921325684,4.929009914398193,1.7456492185592651,1.0594122409820557,1.0,0.9929835200309752,0.5454545617103577,0.0,2.172678232192993,0.0,0.0675519108772277,4.853058815002441,0.4408155977725982,0.1337600350379943,1.0,0.0,0.0,3.0,18.0,1.0,1.0,0.0,0.2041374444961547,-4.727566242218018
GAPXCKFDPIHPLY-JTQLQIEISA-O,GAPXCKFDPIHPLY,C[C@@H](C(=O)N1CCNCC1)n1cc(CCCN=C(N)[NH3+])nn1,geom_drugs,True,batch2,-5.857402801513672,0.267048180103302,1.2753384113311768,2.7959094047546387,2.748894691467285,1.0485734939575195,1.0,1.0,0.8636363744735718,2.0,1.968086123466492,0.0,0.0772492811083793,2.0865566730499268,0.3849365413188934,0.1053171828389167,0.5310020446777344,0.0,0.0,10.0,25.0,7.0,2.0,0.8953518271446228,0.2366883158683776,-5.857402801513672
GARRORWWYRTQDA-UHFFFAOYSA-N,GARRORWWYRTQDA,COc1cc(NC(=S)N2CCCCC2C)cc(OC)c1OC,geom_drugs,True,batch2,-5.559301376342773,0.2510188221931457,3.173145294189453,3.984299659729004,2.030847549438477,1.0874265432357788,1.0,1.0,0.6363636255264282,0.0,2.345156192779541,0.0,0.0,6.403320789337158,0.3135207295417785,0.0,0.3011455535888672,0.0,0.0,11.0,24.0,2.0,3.0,0.0,0.2043365687131881,-5.559301376342773
GASMLERTNCQZBV-UHFFFAOYSA-O,GASMLERTNCQZBV,Cc1ccc(C)c(N2CCN(CC[NH+]3CCCCC3)CC2)c1,geom_drugs,True,batch2,-6.008144378662109,0.3024481832981109,1.5292433500289917,2.6112186908721924,2.0938022136688232,1.1481003761291504,1.0,1.0,0.6818181872367859,0.0,2.1647510528564453,0.0,0.1159910932183265,3.464279890060425,0.6900779604911804,0.118034191429615,1.0,0.0,0.0,10.0,30.0,2.0,2.0,0.0,0.1398287117481231,-6.008144378662109
GASUZZGMDXMSFJ-UHFFFAOYSA-N,GASUZZGMDXMSFJ,c1ccc(N2CCN(Cc3cnc(N4CCOCC4)s3)CC2)cc1,geom_drugs,True,batch2,-5.072882652282715,0.3048195540904999,2.9562509059906006,3.3022265434265137,1.951509714126587,1.1397275924682615,1.0,1.0,0.5833333134651184,0.0,2.285943984985352,0.0,0.1211350634694099,2.466512680053711,0.7506287693977356,0.1385743468999862,1.0,0.0,0.0,8.0,27.0,2.0,2.0,0.0,0.1881670653820037,-5.072882652282715
GASXTRAPCWRQAH-UHFFFAOYSA-N,GASXTRAPCWRQAH,CCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1,geom_drugs,True,batch2,-5.728075981140137,0.2401964962482452,0.8298613429069519,1.883085012435913,2.8639347553253174,1.15825092792511,1.0,1.0,0.625,1.0,1.9442976713180544,0.0,0.0,1.7011855840682983,0.2315320819616317,0.0,1.0,0.0,0.0,7.0,21.0,3.0,3.0,0.0,0.1518593728542328,-5.728075981140137
GATDIJHMIZJTKV-UHFFFAOYSA-N,GATDIJHMIZJTKV,CSc1nc(N)nc(SCCS(=O)(=O)c2ccc(Cl)cc2)c1C#N,geom_drugs,True,batch2,-5.859237194061279,0.2404842525720596,2.334442615509033,3.4562437534332275,3.2423646450042725,1.1206308603286743,1.0,0.8714034557342529,0.5833333134651184,1.0,1.7157236337661743,0.0,0.0,7.116629123687744,0.0,0.0,0.2761517167091369,0.0,0.0,1.0,17.0,3.0,0.0,0.4144166707992553,0.1428006589412689,-5.859237194061279
GAUVTANYBPNLLZ-XDHOZWIPSA-N,GAUVTANYBPNLLZ,CC(C)(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1,geom_drugs,True,batch2,-5.02842378616333,0.2436103969812393,2.088534355163574,3.7330996990203857,2.4317450523376465,1.0250322818756104,1.0,1.0,0.5909090638160706,1.0,1.940812826156616,0.0,0.0,2.8226921558380127,0.7386286854743958,0.0,1.0,0.0,0.0,6.0,20.0,2.0,0.0,0.0140833333134651,0.1659929156303405,-5.02842378616333
GAYYQWIDKZEVLM-UHFFFAOYSA-N,GAYYQWIDKZEVLM,CCCS(=O)(=O)N1CCC(C(=O)NCCN2CCCC2)CC1,geom_drugs,True,batch2,-6.08265495300293,0.2443261295557022,2.475768566131592,3.332582712173462,3.177672863006592,1.1316989660263062,1.0,1.0,0.6363636255264282,1.0,2.099666118621826,0.0,0.0087829120457172,6.148960590362549,0.0,0.1544773429632187,0.7984590530395508,0.0,0.0,5.0,23.0,4.0,0.0,0.1080000028014183,0.1436019837856292,-6.08265495300293
GAZRFUBNVCVHEV-UHFFFAOYSA-N,GAZRFUBNVCVHEV,Cc1ccc(CN(Cc2ccco2)C(=S)NCC(=O)O)cc1,geom_drugs,True,batch2,-5.0025811195373535,0.2434287518262863,3.737098217010498,4.597436904907227,1.706446409225464,1.0277562141418457,1.0,1.0,0.5,1.0,2.079561233520508,0.0,0.0,6.201826095581055,0.0513512156903743,0.0,0.169428601861,0.0,0.0,4.0,21.0,1.0,1.0,0.019033333286643,0.2357243746519088,-5.0025811195373535
GBBLTMNYIAPFOL-UHFFFAOYSA-O,GBBLTMNYIAPFOL,CC([NH2+]CC1COc2ccccc2O1)C(=O)NCc1ccccc1,geom_drugs,True,batch2,-5.916590213775635,0.2406382262706756,3.37619423866272,2.570651054382324,0.6775578260421753,1.1085591316223145,1.0,1.0,0.625,1.0,2.0651371479034424,0.0,0.0,5.092673778533936,0.4589236378669739,0.0,0.7875497937202454,0.0,0.0,7.0,24.0,3.0,4.0,0.0417000018060207,0.156185582280159,-5.916590213775635
GBCZXAVNHUOSQP-UHFFFAOYSA-N,GBCZXAVNHUOSQP,Cc1cc(C)c2c(n1)sc1c(N3CCN(CCO)CC3)ncnc12,geom_drugs,True,batch2,-4.762665748596191,0.2582616806030273,4.316783428192139,4.449213027954102,1.238572597503662,1.0980072021484375,1.0,0.9751774072647096,0.5416666865348816,1.0,1.821245193481445,0.0,0.0387857072055339,1.0813229084014893,0.8113338351249695,0.1191341355443,1.0,1.0,0.9175497889518738,5.0,21.0,4.0,2.0,0.0597777776420116,0.1651706397533416,-4.762665748596191
GBDLUGDZKHILOD-MOSHPQCFSA-N,GBDLUGDZKHILOD,C/C(=N/NC(=O)CNc1ccc(C)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch2,-5.36060094833374,0.2207996845245361,4.785916805267334,3.876086473464966,0.8115051984786987,1.0339784622192385,0.9110243320465088,0.8235852122306824,0.409090906381607,1.0,2.073234796524048,0.0,0.0,5.610410690307617,0.2872727215290069,0.0,0.4833870232105255,0.0,0.0,8.0,17.0,1.0,1.0,0.0,0.1815870702266693,-5.36060094833374
GBFSFYSCDBSPJY-UHFFFAOYSA-N,GBFSFYSCDBSPJY,O=[N+]([O-])c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1,geom_drugs,True,batch2,-4.425551414489746,0.2590171694755554,2.936285972595215,3.654604911804199,3.2604987621307373,0.9734480381011964,1.0,0.6201061010360718,0.5909090638160706,0.0,2.2395713329315186,0.0,0.0,1.4613837003707886,0.7122101783752441,0.0,1.0,0.0,0.0,4.0,11.0,5.0,2.0,0.1199999973177909,0.2042957991361618,-4.425551414489746
GBIFHYUCWCYBLY-UHFFFAOYSA-N,GBIFHYUCWCYBLY,CCOC(=O)c1cnc2cc(F)c(F)cc2c1N1CCN(C)CC1,geom_drugs,True,batch2,-4.842597484588623,0.230204090476036,4.2909016609191895,3.539553165435791,1.9758055210113523,1.0503225326538086,0.8785799741744995,0.8170843124389648,0.5,0.0,2.196619033813477,0.0,0.0185590852051973,5.66160774230957,0.4814604818820953,0.0844228118658065,0.1302734911441803,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.3500365018844604,-4.842597484588623
GBMPGUYPAGBEAV-LICLKQGHSA-N,GBMPGUYPAGBEAV,COc1cc(/C(C)=N/NC(=S)NC(C)C)cc(OC)c1OC,geom_drugs,True,batch2,-4.910623073577881,0.2509139478206634,2.7258803844451904,3.353546380996704,1.6740132570266724,1.0924158096313477,1.0,1.0,0.6363636255264282,0.0,2.2480268478393555,0.0,0.0,5.906461715698242,0.3821997344493866,0.0,0.744186520576477,1.0,0.424830824136734,5.0,21.0,3.0,2.0,0.0342499986290931,0.5051402449607849,-4.910623073577881
GBOHJUQDELAZTL-UHFFFAOYSA-N,GBOHJUQDELAZTL,CN(C)c1ccc(C2N(C)C(=O)c3ccccc3N2C)cc1,geom_drugs,True,batch2,-4.840576648712158,0.2798122763633728,3.505093574523926,4.207091808319092,1.556146264076233,1.0182652473449707,1.0,1.0,0.5,0.0,2.1572518348693848,0.0,0.0571416243910789,2.549769639968872,0.0678031146526336,0.1270244866609573,0.0413174591958522,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.1485816389322281,-4.840576648712158
GBOMJGJESBMUBL-UHFFFAOYSA-O,GBOMJGJESBMUBL,OC(c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12)C1CCCC[NH2+]1,geom_drugs,True,batch2,-5.228087902069092,0.2755562365055084,5.026974678039551,4.581170082092285,1.4911401271820068,1.075240135192871,1.0,0.8495286703109741,0.4166666567325592,1.0,1.7450073957443235,0.0,0.076075479388237,3.868743419647217,0.4204682111740112,0.0850747600197792,0.5030957460403442,1.0,0.8626088500022888,6.0,18.0,2.0,2.0,0.0,0.1536331623792648,-5.228087902069092
GBOXRLPNNFCFHS-UHFFFAOYSA-N,GBOXRLPNNFCFHS,Cc1ccc(S(=O)(=O)NC(N)=NCCc2ccc(Cl)cc2)cc1C,geom_drugs,True,batch2,-5.675317764282227,0.2502917945384979,2.07258677482605,3.629828691482544,2.6492648124694824,1.142078876495361,1.0,0.8932783007621765,0.6666666865348816,0.0,2.2445671558380127,0.0,0.0,2.895549774169922,0.6810962557792664,0.0,0.6453790664672852,0.0,0.0,4.0,16.0,5.0,2.0,0.4091666638851166,0.3648585379123688,-5.675317764282227
GBSKPTZPLQAXKO-UHFFFAOYSA-N,GBSKPTZPLQAXKO,O=C(NNC(=S)NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-5.05048942565918,0.1741122454404831,5.2764153480529785,6.133832931518555,2.573615312576294,1.016974925994873,0.7196574211120605,0.5463443398475647,0.375,1.0,1.834800720214844,0.0,0.0,2.9872543811798096,0.5700930953025818,0.0,0.6668054461479187,0.0,0.0,2.0,10.0,3.0,0.0,0.3335624933242798,0.1752272844314575,-5.05048942565918
GBWZKWXAMNEFFC-UHFFFAOYSA-O,GBWZKWXAMNEFFC,CCCCCSc1cc(O)c(C(C[NH2+]C)C(C)C)cc1OC,geom_drugs,True,batch2,-6.099432468414307,0.246152177453041,2.0159478187561035,3.3306527137756348,2.432881593704224,1.200028657913208,1.0,1.0,0.6363636255264282,1.0,1.8020561933517456,0.0,0.0135225309059023,5.78856086730957,0.0,0.1444113701581955,1.0,0.0,0.0,10.0,25.0,1.0,2.0,0.0,0.1986038386821746,-6.099432468414307
GBZKQZZTZXLOFG-UHFFFAOYSA-N,GBZKQZZTZXLOFG,CCOc1cc(Cl)c(S(=O)(=O)NCCCN2CCOCC2)cc1Cl,geom_drugs,True,batch2,-4.693438529968262,0.2839414477348327,0.8312032222747803,1.630775809288025,3.146801710128784,1.1862365007400513,1.0,0.9589627385139464,0.625,1.0,1.966534972190857,0.0,0.0974333733320236,3.9046847820281982,0.5805867314338684,0.110312134027481,1.0,0.0,0.0,6.0,17.0,4.0,3.0,0.0874444469809532,0.24699766933918,-4.693438529968262
GCBNHXWNEWVMBQ-UHFFFAOYSA-N,GCBNHXWNEWVMBQ,CCOc1cc(CNc2ccc3c(c2)OCCO3)cc(Br)c1OC,geom_drugs,True,batch2,-5.597651481628418,0.2404871433973312,3.167543649673462,3.734231472015381,1.4365452527999878,1.1203727722167969,1.0,1.0,0.5833333134651184,1.0,1.8027675151824951,0.0,0.0,6.306775569915772,0.3311873376369476,0.0,0.6848414540290833,0.0,0.0,3.0,19.0,3.0,4.0,0.0,0.1918260008096695,-5.597651481628418
GCCBUYICDHCAMT-UHFFFAOYSA-N,GCCBUYICDHCAMT,Cc1ccccc1C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-5.681893825531006,0.2418123632669448,3.53289532661438,4.359698295593262,2.017705202102661,1.0600717067718506,1.0,1.0,0.6363636255264282,1.0,1.950169324874878,0.0,0.0,3.2845845222473145,0.0,0.0,0.3791199028491974,0.0,0.0,5.0,20.0,2.0,0.0,0.0,0.214577317237854,-5.681893825531006
GCDGOKUEFLWBAT-UHFFFAOYSA-O,GCDGOKUEFLWBAT,O=C1CN=C([NH2+]c2cccc(C(F)(F)F)c2)N1C1CCCC1,geom_drugs,True,batch2,-5.4558634757995605,0.2540261745452881,4.080915451049805,5.196497917175293,1.9401488304138184,0.9528602361679076,1.0,0.8754721879959106,0.5454545617103577,1.0,2.096083402633667,0.0,0.0032329226378351,5.793901443481445,0.0119175296276807,0.0347651354968547,0.1094513982534408,0.0,0.0,4.0,19.0,4.0,0.0,0.0,0.1585702151060104,-5.4558634757995605
GCGMLBYPUYKAJU-UHFFFAOYSA-N,GCGMLBYPUYKAJU,Cc1ccc2c(C(=O)CN3CC(C)CC(C)C3)c(C)[nH]c2c1,geom_drugs,True,batch2,-6.215523719787598,0.2585336565971374,0.3951229751110077,2.002366542816162,3.381220817565918,1.0795985460281372,1.0,1.0,0.7727272510528564,1.0,1.899008750915528,0.0,0.0385070443153381,4.713535308837891,0.0,0.1365493088960647,0.7285682559013367,0.0,0.0,4.0,25.0,3.0,1.0,0.0,0.1543553918600082,-6.215523719787598
GCIPCQNZRKQFJN-UHFFFAOYSA-O,GCIPCQNZRKQFJN,O=C(CN1C2=NCC[NH+]2c2ccccc21)c1ccc(Br)cc1,geom_drugs,True,batch2,-5.598313808441162,0.2544303238391876,3.397465944290161,3.884143114089966,1.5847772359848022,0.9869247078895568,1.0,0.9224947094917296,0.5909090638160706,1.0,2.035733699798584,0.0,0.0161100383847951,5.327794551849365,0.3520650863647461,0.0499648563563823,0.6412437558174133,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.128624677658081,-5.598313808441162
GCLAASLSAIINIF-SAPNQHFASA-N,GCLAASLSAIINIF,N#CC(C#N)=C/C(C#N)=C(/N)N1CCN(c2ccc(Cl)cc2)CC1,geom_drugs,True,batch2,-7.258074283599853,0.2411358952522277,2.508747816085815,1.33723783493042,1.6578713655471802,1.082379937171936,1.0,1.0,0.625,1.0,2.065917491912842,0.0,0.0,5.564403057098389,0.3460457921028137,0.0,0.1442026495933532,0.0,0.0,7.0,25.0,3.0,3.0,0.3655833303928375,0.2756755948066711,-7.258074283599853
GCODKRONMMOXPJ-UHFFFAOYSA-N,GCODKRONMMOXPJ,COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1,geom_drugs,True,batch2,-4.803547859191895,0.2213152199983596,4.716673851013184,5.697450637817383,2.6346304416656494,1.00779926776886,0.9053905010223388,0.7676295638084412,0.4583333432674408,1.0,1.869323492050171,0.0,1.975769009732176e-06,9.55559539794922,0.0,0.0480192191898822,0.3649097084999084,1.0,0.2461815923452377,4.0,13.0,2.0,3.0,0.2531666755676269,0.2140417098999023,-4.803547859191895
GCPUSCUQUWESST-UHFFFAOYSA-N,GCPUSCUQUWESST,CC1CC(C)(C)NC(=S)N1CCC(=O)N1CCc2ccccc2C1,geom_drugs,True,batch2,-7.211387634277344,0.2400967180728912,0.2503500580787658,1.4985462427139282,3.2651596069335938,1.1861218214035034,1.0,1.0,0.75,1.0,2.0995121002197266,0.0,0.0,2.708529233932495,0.7009731531143188,0.0,0.3422854244709015,0.0,0.0,10.0,26.0,4.0,2.0,0.0,0.33407923579216,-7.211387634277344
GCRXGEMRISJXQX-UHFFFAOYSA-N,GCRXGEMRISJXQX,CCCOC1CCCN(Cc2cn(C)nc2-c2ccccc2F)C1,geom_drugs,True,batch2,-4.581999778747559,0.2685270011425018,3.634751319885254,3.9067561626434326,1.3030519485473633,1.146638035774231,1.0,1.0,0.5,0.0,2.4057822227478027,0.0,0.0405903495848178,4.5493998527526855,0.0,0.1279830038547516,0.2405051440000534,0.0,0.0,8.0,26.0,2.0,1.0,0.0,0.1854813247919082,-4.581999778747559
GCSJHFTXUYLBSB-UHFFFAOYSA-N,GCSJHFTXUYLBSB,O=C1CC(NCc2ccccc2F)C(=O)N1c1ccccc1,geom_drugs,True,batch2,-7.246220588684082,0.2645279765129089,1.4938126802444458,2.9050848484039307,2.559027671813965,0.9435125589370728,1.0,1.0,0.7727272510528564,0.0,2.1061699390411377,0.0,0.0,3.1339614391326904,0.0,0.0,0.3053345382213592,0.0,0.0,5.0,21.0,4.0,1.0,0.0,0.1705921739339828,-7.246220588684082
GCYLOSBHOCQBTH-UHFFFAOYSA-N,GCYLOSBHOCQBTH,Cc1cccc(N=C2NN=C(c3ccccc3F)CS2)c1C,geom_drugs,True,batch2,-5.706469535827637,0.3086145520210266,2.3217694759368896,3.5259296894073486,2.331283569335937,0.9903082251548768,1.0,0.9439491033554076,0.6818181872367859,0.0,2.28030014038086,0.0,0.1152029931545257,3.5631422996521,0.5228203535079956,0.1190643161535263,1.0,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.059581559151411,-5.706469535827637
GCYPOLJMUIRBDS-UHFFFAOYSA-N,GCYPOLJMUIRBDS,CCc1ccc2oc(C(=O)N3CCN(C)CC3)cc(=O)c2c1,geom_drugs,True,batch2,-4.936455726623535,0.276319146156311,2.443031311035156,1.6390414237976074,2.440418243408203,0.9997419118881226,1.0,1.0,0.6818181872367859,0.0,2.189053058624268,0.0,0.045732844620943,4.340451240539551,0.0,0.1266112178564071,0.0906111896038055,0.0,0.0,4.0,21.0,4.0,3.0,0.0,0.3941344618797302,-4.936455726623535
GCYYTBFDBWGEKX-WDZFZDKYSA-N,GCYYTBFDBWGEKX,CCOC(=O)COc1ccc(Br)cc1/C=C1\SC(N)=NC1=O,geom_drugs,True,batch2,-4.343343734741211,0.2272083163261413,3.880872964859009,3.35349440574646,2.5194742679595947,1.0094050168991089,0.8865653276443481,0.5682191252708435,0.5,0.0,2.1898019313812256,0.0,0.0016511640278622,6.840888023376465,0.3759832978248596,0.0453993007540702,0.196571871638298,0.0,0.0,2.0,9.0,3.0,2.0,0.2581666707992553,0.7891800999641418,-4.343343734741211
GDBNSLWPOCNRLO-RELWKKBWSA-N,GDBNSLWPOCNRLO,Cc1cc(C)c2c(c1)/C(=N/NC(=S)Nc1ccc(F)cc1)CCC2,geom_drugs,True,batch2,-4.107359409332275,0.2406900972127914,1.8950687646865845,3.06125545501709,2.032832384109497,1.1050896644592283,1.0,0.9410965442657472,0.625,1.0,2.082392692565918,0.0,0.0,3.605567455291748,0.3458494246006012,0.0,0.5632666945457458,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.2907155752182007,-4.107359409332275
GDECUEKBKQJNIF-UHFFFAOYSA-N,GDECUEKBKQJNIF,Cc1ccc(NC(=S)NNC(=O)c2ccccc2O)c(C)c1,geom_drugs,True,batch2,-5.361950874328613,0.2353948205709457,0.6655974388122559,2.080972194671631,3.1711127758026123,1.003211498260498,1.0,0.7416861057281494,0.6818181872367859,2.0,1.7408639192581177,0.0,0.0,2.7290639877319336,0.8393185138702393,0.0,0.3235542476177215,1.0,0.2993394732475281,5.0,12.0,5.0,2.0,0.2231666594743728,0.1550850421190261,-5.361950874328613
GDGLGEQNEGYESW-UHFFFAOYSA-N,GDGLGEQNEGYESW,CC(C)CNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,geom_drugs,True,batch2,-4.160754203796387,0.2314527034759521,4.576079368591309,5.46384859085083,2.235439777374268,1.044559121131897,0.9479877948760986,0.676061749458313,0.4545454680919647,1.0,1.8425644636154173,0.0,0.0044003785587847,5.902817726135254,0.2583853304386139,0.054660614579916,0.5843116641044617,0.0,0.0,4.0,15.0,4.0,2.0,0.4916666746139526,0.1202067732810974,-4.160754203796387
GDJBOBHRRBPJPD-UHFFFAOYSA-N,GDJBOBHRRBPJPD,CC(Oc1ccc(Br)cc1)C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-4.674327373504639,0.2416645884513855,1.5588504076004028,2.74936318397522,3.272535800933838,1.1245018243789673,1.0,1.0,0.7083333134651184,1.0,2.038717031478882,0.0,0.0027155040297657,6.779743671417236,0.0,0.1337224096059799,0.6809588670730591,0.0,0.0,4.0,26.0,4.0,2.0,0.0,0.1417706161737442,-4.674327373504639
GDKCAAWSNQLXNX-UHFFFAOYSA-N,GDKCAAWSNQLXNX,Cc1cc(NC2CCCCC2)nc(NCc2ccccc2)n1,geom_drugs,True,batch2,-4.606626510620117,0.227674663066864,4.430500030517578,5.406982898712158,2.91943907737732,1.0518136024475098,0.98212867975235,0.7716982960700989,0.5,2.0,1.832049012184143,0.0,0.0,4.392963409423828,0.4011870324611664,0.0,0.4622801840305328,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1258722245693206,-4.606626510620117
GDLIGKIOYRNHDA-UHFFFAOYSA-O,GDLIGKIOYRNHDA,CN(C)CCC[NH+]1c2ccccc2CCc2ccc(Cl)cc21,geom_drugs,True,batch2,-3.757735729217529,0.2918904423713684,4.638412952423096,5.110662460327148,1.3998782634735107,1.0860215425491333,1.0,0.8535974025726318,0.409090906381607,0.0,2.31299090385437,0.0,0.0907559096813201,1.874783277511597,0.8772189021110535,0.1407835185527801,1.0,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1311072558164596,-3.757735729217529
GDLYESHVJHYNEC-CIAFOILYSA-N,GDLYESHVJHYNEC,Oc1c(Br)cc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-4.643962383270264,0.2996317744255066,1.1502684354782104,2.4676761627197266,2.40657901763916,1.1607455015182495,1.0,0.9970521926879884,0.5833333134651184,1.0,1.7273492813110352,0.0,0.1321046203374862,2.8464725017547607,0.7274088263511658,0.1362974494695663,1.0,1.0,0.7356797456741333,4.0,20.0,4.0,2.0,0.0,0.0997791513800621,-4.643962383270264
GDMIJDZZTCVIPW-UHFFFAOYSA-N,GDMIJDZZTCVIPW,O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-5.93245792388916,0.2465341985225677,0.883948028087616,2.5756630897521973,2.927633762359619,1.0456486940383911,1.0,1.0,0.7083333134651184,1.0,1.754744052886963,0.0,0.0091364551335573,6.018956184387207,0.1002994179725647,0.1332261264324188,0.6018039584159851,0.0,0.0,4.0,23.0,5.0,3.0,0.0,0.2501872181892395,-5.93245792388916
GDNIOFUCYNICDJ-UHFFFAOYSA-N,GDNIOFUCYNICDJ,CSCCC(=O)N1CCCC(N(C)CCc2ccccc2)C1,geom_drugs,True,batch2,-6.176758289337158,0.2576711475849151,3.254808187484741,4.38003396987915,2.416899442672729,1.1456917524337769,1.0,1.0,0.5909090638160706,0.0,2.289225578308105,0.0,0.0164527911692857,5.477993011474609,0.2465934604406356,0.1204163655638694,0.38253054022789,0.0,0.0,9.0,26.0,3.0,2.0,0.0,0.340707778930664,-6.176758289337158
GDRYSJVBGVKDKN-UHFFFAOYSA-N,GDRYSJVBGVKDKN,CN(C)CCCNC(=O)CC(c1ccccc1)c1ccccc1O,geom_drugs,True,batch2,-5.30249547958374,0.3011246621608734,3.3181846141815186,4.167325973510742,2.088432788848877,1.1672258377075195,1.0,1.0,0.5416666865348816,1.0,1.913555145263672,0.0,0.1354836970567703,3.465604543685913,0.5534282922744751,0.137894332408905,0.1459965258836746,0.0,0.0,10.0,25.0,3.0,3.0,0.0,0.1899499893188476,-5.30249547958374
GDTAMLHDEHESCG-UHFFFAOYSA-N,GDTAMLHDEHESCG,CC(=O)Nc1cccc(N/C(N)=N/c2nc(C)cc(C)n2)c1,geom_drugs,True,batch2,-4.67563009262085,0.2480548918247223,2.3689098358154297,3.656695604324341,2.687504529953003,0.980186402797699,1.0,0.6938678622245789,0.5909090638160706,1.0,1.9842263460159304,0.0,0.0,6.307865619659424,0.029148006811738,0.0,0.4969581961631775,1.0,0.4294138848781585,8.0,12.0,5.0,3.0,0.5391666889190674,0.1003677099943161,-4.67563009262085
GDULYWQJTPDQKS-FRKPEAEDSA-N,GDULYWQJTPDQKS,CNC(=S)N/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1,geom_drugs,True,batch2,-5.400001049041748,0.242352157831192,1.0350711345672607,2.5990891456604004,3.2148141860961914,0.972014307975769,0.9724730849266052,0.7935730814933777,0.5454545617103577,1.0,1.897555947303772,0.0,0.0,4.973656177520752,0.4173416495323181,0.0,0.5018715858459473,0.0,0.0,3.0,14.0,3.0,2.0,0.2335714250802993,0.1443613618612289,-5.400001049041748
GDWAATRVTDFZJP-UHFFFAOYSA-N,GDWAATRVTDFZJP,COc1ccc(N2CCCC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1,geom_drugs,True,batch2,-4.826964378356934,0.2432987689971923,4.953852653503418,4.989060401916504,1.2274422645568848,1.0300788879394531,1.0,0.7716982960700989,0.5,1.0,2.0039448738098145,0.0,4.11471955885645e-05,8.535996437072754,0.3204889595508575,0.0507857128977775,0.3314181268215179,0.0,0.0,2.0,15.0,4.0,2.0,0.3154166638851166,0.2310546636581421,-4.826964378356934
GDXFUVLRYKRSIQ-UHFFFAOYSA-N,GDXFUVLRYKRSIQ,CCC(=O)N1CCN(CCN=CC2=C(O)CC(C)(C)CC2=O)CC1,geom_drugs,True,batch2,-5.605649948120117,0.2500973045825958,2.726109266281128,4.019989013671875,2.066198348999023,1.1858924627304075,1.0,1.0,0.6666666865348816,0.0,2.200438499450684,0.0,0.0,7.890395164489746,0.2001891136169433,0.0,0.3296315670013428,0.0,0.0,9.0,26.0,4.0,1.0,0.1467777788639068,0.1254438459873199,-5.605649948120117
GDZFYLJPBLDKOU-RMKNXTFCSA-N,GDZFYLJPBLDKOU,COc1ccc(/C=C/C(=O)NC(=S)NCC2CCCO2)cc1,geom_drugs,True,batch2,-5.298464298248291,0.2208562046289444,4.723079204559326,3.753282308578491,-0.981950044631958,1.0432114601135254,0.9532556533813475,0.8973469734191895,0.4545454680919647,2.0,1.9235877990722656,0.0,0.0,4.760167121887207,0.7481133341789246,0.0,0.4635174572467804,0.0,0.0,6.0,18.0,1.0,3.0,0.0,0.1247853338718414,-5.298464298248291
GECGJEGOIUQLGS-UHFFFAOYSA-N,GECGJEGOIUQLGS,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc(Br)ccc1Cl,geom_drugs,True,batch2,-5.073175430297852,0.2840606570243835,1.6026954650878906,2.790070056915283,2.274383783340454,1.1318422555923462,1.0,1.0,0.5833333134651184,1.0,2.0772178173065186,0.0,0.0970847010612487,1.966374158859253,0.9500145316123962,0.1420305222272873,1.0,1.0,0.4432037770748138,9.0,20.0,3.0,3.0,0.0,0.1092329248785972,-5.073175430297852
GECJJLLXFQZEGD-UHFFFAOYSA-N,GECJJLLXFQZEGD,COc1ccc(/C(N)=N/OC(=O)CCc2ccccc2)cc1OC,geom_drugs,True,batch2,-4.381135940551758,0.260911613702774,2.6863083839416504,3.66214919090271,2.958193302154541,1.090179204940796,1.0,0.94516521692276,0.5833333134651184,0.0,2.131518602371216,0.0,0.0221154000610113,3.4728057384490967,0.0,0.0450614504516124,1.0,0.0,0.0,11.0,18.0,4.0,2.0,0.2571111023426056,0.312962144613266,-4.381135940551758
GECYRADSXYZERF-UHFFFAOYSA-N,GECYRADSXYZERF,OCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1,geom_drugs,True,batch2,-5.441899299621582,0.2266322821378708,4.179022789001465,5.108086109161377,2.0269854068756104,1.0014910697937012,0.9642756581306458,0.7238799929618835,0.5,2.0,1.7341547012329102,0.0,0.0,5.59567403793335,0.1909288167953491,0.0,0.6813745498657227,0.0,0.0,4.0,15.0,4.0,3.0,0.2657037079334259,0.1323973387479782,-5.441899299621582
GEEMOHKKRDWXNU-UHFFFAOYSA-N,GEEMOHKKRDWXNU,CC(=O)Nc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1,geom_drugs,True,batch2,-5.513636589050293,0.233209028840065,2.699432849884033,3.573211908340454,2.5354435443878174,1.0312258005142212,1.0,0.6938678622245789,0.5909090638160706,2.0,1.841742753982544,0.0,0.0,3.0077064037323,0.7072104811668396,0.0,0.2715180814266205,1.0,0.9409364461898804,8.0,12.0,4.0,3.0,0.0,0.1663395762443542,-5.513636589050293
GEEWVEUUFRCQEK-UHFFFAOYSA-N,GEEWVEUUFRCQEK,CCC1(c2ccccc2)NC(=S)N(c2cccc(C)c2C)N1,geom_drugs,True,batch2,-5.411748886108398,0.2419002801179886,4.268376350402832,4.36898946762085,1.393181562423706,1.0577491521835327,1.0,0.8714034557342529,0.5454545617103577,1.0,2.05664324760437,0.0,0.0,6.094497680664063,0.0944506153464317,0.0,0.2801069021224975,0.0,0.0,5.0,17.0,3.0,0.0,0.0,0.1508727520704269,-5.411748886108398
GEGMMRMICSJTHI-UHFFFAOYSA-N,GEGMMRMICSJTHI,CCOC(=O)c1sc2ncnc(N3CCN(C)CC3)c2c1C,geom_drugs,True,batch2,-3.77331280708313,0.2483755499124527,4.7413330078125,5.421535015106201,1.3672199249267578,1.0272114276885986,0.9383791089057922,0.7279486656188965,0.409090906381607,0.0,2.132443189620972,0.0,0.0229252055287361,4.77023458480835,0.2647147178649902,0.0849270969629287,0.5111400485038757,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.2653318345546722,-3.77331280708313
GEGYFCFGPDHYCO-UHFFFAOYSA-N,GEGYFCFGPDHYCO,O=C(c1c(F)cccc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-6.832576751708984,0.2610235810279846,2.176788330078125,3.586764574050904,2.739984035491944,0.97416490316391,1.0,1.0,0.7272727489471436,0.0,2.2122201919555664,0.0,0.0046958979219198,6.483001708984375,0.1059456095099449,0.1389843672513961,0.3885517716407776,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.1504849195480346,-6.832576751708984
GEHAMAGTWMETHT-UHFFFAOYSA-N,GEHAMAGTWMETHT,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1,geom_drugs,True,batch2,-4.495331764221191,0.2506473958492279,2.319281101226806,3.05191707611084,1.610506296157837,0.9632974863052368,1.0,0.6938678622245789,0.7272727489471436,1.0,1.786110281944275,0.0,0.0,5.0509538650512695,0.4466585516929626,0.0,0.5521848201751709,1.0,0.9660789966583252,8.0,12.0,6.0,1.0,0.7739999890327454,0.256774365901947,-4.495331764221191
GELQSVSBFNOPKO-WMZJFQQLSA-N,GELQSVSBFNOPKO,COCCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)NC1=S,geom_drugs,True,batch2,-5.456768035888672,0.2395230531692505,4.480095863342285,5.0021514892578125,2.099461078643799,0.9935483932495116,0.9724861979484558,0.6241747736930847,0.5,1.0,1.9655444622039795,0.0,0.0,4.00346565246582,0.366520881652832,0.0,0.8112360835075378,0.0,0.0,4.0,13.0,4.0,2.0,0.0003333333297632,0.1623454093933105,-5.456768035888672
GEMVZPHXNBBWMU-RCCKNPSSSA-N,GEMVZPHXNBBWMU,CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1,geom_drugs,True,batch2,-5.0317912101745605,0.2226855009794235,1.950255870819092,2.603553056716919,3.2673985958099365,1.1761720180511477,0.9302417039871216,0.7198113203048706,0.4583333432674408,1.0,1.9443163871765137,0.0,0.0,3.2107138633728027,0.6230911612510681,0.0,1.0,0.0,0.0,3.0,12.0,3.0,2.0,0.0,0.149912029504776,-5.0317912101745605
GENCPWXJGXUIOZ-UHFFFAOYSA-N,GENCPWXJGXUIOZ,O=C(Nc1ccc(F)cc1)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch2,-6.057931900024414,0.275650143623352,2.779936075210572,3.34471082687378,1.4478628635406494,0.9457204341888428,1.0,0.949233889579773,0.6818181872367859,0.0,2.176353454589844,0.0,0.0257894247770309,4.618716239929199,0.300300270318985,0.0426553823053836,0.6260679960250854,0.0,0.0,5.0,20.0,6.0,3.0,0.0226666666567325,0.1872061789035797,-6.057931900024414
GEODLOCLSVYMAH-UHFFFAOYSA-N,GEODLOCLSVYMAH,CCOCCCNC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,geom_drugs,True,batch2,-5.478619575500488,0.2403620779514312,2.267263174057007,3.1674447059631348,2.2028186321258545,1.1330466270446775,1.0,0.9970521926879884,0.625,1.0,2.018391370773315,0.0,0.0,1.9599480628967283,0.2886490225791931,0.0,0.6979495286941528,0.0,0.0,13.0,20.0,4.0,3.0,0.3510476052761078,0.402083158493042,-5.478619575500488
GEPDNRHBPMKRSY-PFHNUVSISA-N,GEPDNRHBPMKRSY,CC1=CSC2=NC(=O)/C(=C\c3cccn3-c3ccccc3)C(=N)N12,geom_drugs,True,batch2,-4.79168701171875,0.2134515047073364,5.41304349899292,5.023588180541992,-0.2289817482233047,1.031397819519043,0.8810122013092041,0.8195165395736694,0.4166666567325592,1.0,1.973402500152588,0.0,0.0,5.724904537200928,0.5493984818458557,0.0,0.620642364025116,0.0,0.0,2.0,15.0,1.0,0.0,0.0048333331942558,0.1230003908276557,-4.79168701171875
GEPVKIMZGROPKJ-DHZHZOJOSA-N,GEPVKIMZGROPKJ,C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccc(OC)cc1,geom_drugs,True,batch2,-4.186198711395264,0.2414250075817108,3.5393717288970947,3.5792675018310547,1.3892145156860352,1.0716845989227295,1.0,0.9711086750030518,0.5454545617103577,1.0,1.9007906913757324,0.0,0.0,4.073575496673584,0.5431177616119385,0.0,0.5829967856407166,0.0,0.0,4.0,19.0,2.0,2.0,0.0,0.1784205138683319,-4.186198711395264
GERPWQVNLLHBOO-UHFFFAOYSA-N,GERPWQVNLLHBOO,COc1ccc(NC(=S)NCc2ccccc2Cl)c(OC)c1,geom_drugs,True,batch2,-5.948619365692139,0.2525959014892578,2.243415355682373,3.332170248031616,2.263422966003418,1.0421504974365234,1.0,1.0,0.6818181872367859,0.0,2.269632577896118,0.0,0.0,3.0004358291625977,0.574411153793335,0.0,0.8023988008499146,0.0,0.0,7.0,19.0,2.0,3.0,0.0,0.3281892538070678,-5.948619365692139
GEVRVCBYCRVMLP-UHFFFAOYSA-N,GEVRVCBYCRVMLP,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1,geom_drugs,True,batch2,-5.907894134521484,0.2610098123550415,1.783625602722168,3.2425286769866943,2.6886909008026123,1.1128028631210327,1.0,1.0,0.75,0.0,2.234181880950928,0.0,0.0231782086193561,4.936608791351318,0.0,0.0985252112150192,0.6459141373634338,0.0,0.0,7.0,25.0,4.0,0.0,0.0,0.0869189798831939,-5.907894134521484
GEXQSVJTIOAQTN-UHFFFAOYSA-N,GEXQSVJTIOAQTN,CN(NC(=O)c1ccccc1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,-6.068722724914551,0.2730062007904053,0.6014894843101501,1.7293957471847534,3.282851219177246,0.931326150894165,1.0,1.0,0.8181818127632141,0.0,2.2990193367004395,0.0,0.0123669756576418,3.564595937728882,0.7763262391090393,0.0127848675474524,0.3563590943813324,0.0,0.0,6.0,20.0,4.0,0.0,0.0,0.2312631607055664,-6.068722724914551
GFBBEJWSQGQSEB-UHFFFAOYSA-N,GFBBEJWSQGQSEB,Cc1ccc(CN2CCC(CO)(CC3CCCCO3)CC2)o1,geom_drugs,True,batch2,-5.483789443969727,0.2421341091394424,3.786991596221924,5.15552282333374,2.4469072818756104,1.104430079460144,1.0,1.0,0.5909090638160706,1.0,1.959608554840088,0.0,0.0031860363669693,6.634302616119385,0.0,0.1215752586722374,1.0,0.0,0.0,9.0,30.0,2.0,2.0,0.0,0.1252181231975555,-5.483789443969727
GFBOTTQGSQLMPM-UHFFFAOYSA-N,GFBOTTQGSQLMPM,S=C(NCc1ccccc1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,-6.535598278045654,0.2420612424612045,2.8812334537506104,3.6889278888702393,2.9474005699157715,1.0537347793579102,1.0,1.0,0.6363636255264282,1.0,2.0954525470733643,0.0,0.0,4.622180461883545,0.2847356796264648,0.0,0.5702272653579712,0.0,0.0,5.0,24.0,3.0,3.0,0.0,0.178523913025856,-6.535598278045654
GFEAQWUSIZRJEB-UHFFFAOYSA-O,GFEAQWUSIZRJEB,CCOc1ccc(OCC(O)C[NH+]2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,-5.211029529571533,0.2450565099716186,2.691424369812012,3.593271970748902,2.713791608810425,1.1470394134521484,1.0,1.0,0.5416666865348816,1.0,1.9821447134017944,0.0,0.0106615992262959,5.942597389221191,0.2624276578426361,0.1398059874773025,0.5261948108673096,0.0,0.0,7.0,21.0,3.0,3.0,0.0,0.1487415134906768,-5.211029529571533
GFHWGLZCBJSBAL-QPJJXVBHSA-N,GFHWGLZCBJSBAL,COc1ccc(/C=C/C(=O)c2cc3c(cc2N)OCO3)cc1,geom_drugs,True,batch2,-5.628407001495361,0.2542503178119659,2.9911656379699707,4.261929988861084,2.85216760635376,0.9447742104530334,1.0,1.0,0.5909090638160706,1.0,2.009243965148926,0.0,0.0,9.908927917480469,0.0,0.0,0.1479994058609008,0.0,0.0,6.0,20.0,2.0,2.0,0.0718666687607765,0.1684827655553817,-5.628407001495361
GFJAXVWEWHNGEF-UHFFFAOYSA-N,GFJAXVWEWHNGEF,NC(=O)NC(=O)COC(=O)c1cccnc1Nc1ccccc1F,geom_drugs,True,batch2,-4.565694332122803,0.2551806569099426,3.23507308959961,4.127340316772461,2.2780354022979736,0.9842007160186768,1.0,0.6679243445396423,0.5833333134651184,1.0,1.849931240081787,0.0,0.0170149356126785,1.2087397575378418,0.8646379113197327,0.0458498001098632,1.0,1.0,0.9841285347938538,7.0,11.0,6.0,3.0,0.7926250100135803,0.2076368331909179,-4.565694332122803
GFJGWBGVLQJDFB-UHFFFAOYSA-N,GFJGWBGVLQJDFB,O=c1[nH]c(N2CCN(c3ccccc3)CC2)nc2c1CCC2,geom_drugs,True,batch2,-7.032418251037598,0.2470787465572357,1.873449683189392,2.027412414550781,3.215083360671997,0.9877562522888184,1.0,1.0,0.6818181872367859,1.0,2.02471923828125,0.0,0.0,5.146915435791016,0.372459352016449,0.0,0.2413610070943832,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.1804209798574447,-7.032418251037598
GOAPNQZJEWYVEH-UHFFFAOYSA-N,GOAPNQZJEWYVEH,NC(CCCCCP(=O)(c1ccccc1)c1ccccc1)C(=O)O,geom_drugs,True,batch2,-4.075605392456055,0.3025796115398407,2.960012674331665,3.877465963363648,2.0509026050567627,1.175856590270996,1.0,0.9014156460762024,0.5416666865348816,1.0,1.892624258995056,0.0,0.1387856155633926,3.712594747543335,0.2214948236942291,0.1482083052396774,0.2390420287847519,1.0,0.2679337561130523,8.0,20.0,4.0,3.0,0.3398333191871643,0.2053811103105545,-4.075605392456055
GOBGNVRQFPLWEE-UHFFFAOYSA-N,GOBGNVRQFPLWEE,COc1ccc(CNC(=O)CN(C)Cc2ccc(SC)cc2)cc1,geom_drugs,True,batch2,-5.169346809387207,0.2401299327611923,4.590761184692383,5.032900333404541,3.174689054489136,1.1746809482574463,1.0,1.0,0.5,1.0,1.645646333694458,0.0,0.0,6.640621662139893,0.0772497728466987,0.0,0.2909181416034698,0.0,0.0,6.0,23.0,1.0,0.0,0.0,0.148740217089653,-5.169346809387207
GOCMETWPMPECCN-UHFFFAOYSA-O,GOCMETWPMPECCN,c1ccc(-c2ccccc2OCCCC[NH+]2CCCCCC2)cc1,geom_drugs,True,batch2,-4.07865047454834,0.2480094581842422,4.793905735015869,3.444715976715088,-0.5326849818229675,1.202609300613403,0.8754252195358276,0.8195165395736694,0.4166666567325592,0.0,2.160175085067749,0.0,0.0646457076072692,4.732825756072998,0.8567935228347778,0.1163159608840942,1.0,0.0,0.0,13.0,15.0,1.0,2.0,0.0,0.1238062381744384,-4.07865047454834
GODJDYSJSRKVEO-UHFFFAOYSA-N,GODJDYSJSRKVEO,CCN(c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)C(C)C,geom_drugs,True,batch2,-4.325779438018799,0.2401252537965774,1.8172283172607424,1.8307398557662964,3.043137311935425,1.1761146783828735,1.0,1.0,0.625,1.0,1.8660606145858765,0.0,0.0,3.567065954208374,0.6790509819984436,0.0,0.8177182674407959,1.0,0.2461615800857544,7.0,23.0,3.0,1.0,0.0,0.2503573298454284,-4.325779438018799
GOEMGAFJFRBGGG-UHFFFAOYSA-O,GOEMGAFJFRBGGG,CCCC(=O)Nc1ccc(OCC(O)C[NH2+]C(C)C)c(C(C)=O)c1,geom_drugs,True,batch2,-5.4159698486328125,0.2845492362976074,1.3121154308319092,2.4579131603240967,2.15180778503418,1.191799283027649,1.0,1.0,0.625,0.0,2.2541799545288086,0.0,0.076590821146965,4.616645812988281,0.5846332907676697,0.1264944523572921,0.2669228315353393,1.0,0.2708487212657928,15.0,24.0,4.0,4.0,0.3582222163677215,0.2139037996530532,-5.4159698486328125
GOFABEGNOJDTOE-UHFFFAOYSA-N,GOFABEGNOJDTOE,CCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1,geom_drugs,True,batch2,-6.805548667907715,0.2422355413436889,0.6173824667930603,1.965645670890808,3.326038122177124,1.0496917963027954,1.0,0.9929835200309752,0.6666666865348816,1.0,1.8413796424865725,0.0,0.0,1.9118406772613523,0.2682570815086365,0.0,0.7394113540649414,0.0,0.0,2.0,18.0,5.0,1.0,0.1400000005960464,0.3661749958992004,-6.805548667907715
GOGQIAVGOBOFOQ-UHFFFAOYSA-N,GOGQIAVGOBOFOQ,OC(COCc1cccs1)CN1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch2,-7.028203964233398,0.2544878125190735,2.856102466583252,3.938939332962036,1.8265451192855835,1.1748530864715576,1.0,1.0,0.5833333134651184,1.0,1.8903751373291016,0.0,0.0319076441228389,4.594167709350586,0.0,0.1037432104349136,0.3351118266582489,0.0,0.0,4.0,25.0,2.0,2.0,0.0,0.1574626713991165,-7.028203964233398
GOGRYXZITYMYQP-UHFFFAOYSA-O,GOGRYXZITYMYQP,c1ccc(-c2ccccc2OCCOCCN2CC[NH2+]CC2)cc1,geom_drugs,True,batch2,-4.024068355560303,0.3018542826175689,2.664868831634521,4.037174701690674,2.774938106536865,1.165362000465393,1.0,1.0,0.5833333134651184,0.0,2.2924909591674805,0.0,0.1148661151528358,4.269112586975098,0.6038448810577393,0.1528592407703399,0.2478774040937423,0.0,0.0,8.0,25.0,4.0,2.0,0.0,0.1398611366748809,-4.024068355560303
GOGXRCKGYWLSGH-MDZDMXLPSA-N,GOGXRCKGYWLSGH,O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCCC2)cc1,geom_drugs,True,batch2,-5.073172569274902,0.2509065270423889,3.6790826320648193,4.3150739669799805,3.316172361373902,1.092788577079773,1.0,1.0,0.5,0.0,2.3829100131988525,0.0,0.0,7.611410140991211,0.0,0.0,0.5575921535491943,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.1511165797710418,-5.073172569274902
GOHMJSRTRMQFNI-UHFFFAOYSA-N,GOHMJSRTRMQFNI,O=C1CC(C(=O)Nc2ccc(F)c(Cl)c2)N=C(N2CCCCC2)N1,geom_drugs,True,batch2,-5.786542892456055,0.1865695565938949,5.13279914855957,5.000497341156006,1.5869861841201782,1.0657777786254885,0.8198318481445312,0.7323927283287048,0.4166666567325592,2.0,2.001041412353516,0.0,0.0,8.605219841003418,0.1674674898386001,0.0,0.6322866082191467,0.0,0.0,4.0,12.0,1.0,3.0,0.0383333340287208,0.1884960234165191,-5.786542892456055
GOIRILTYCHBWTA-UHFFFAOYSA-N,GOIRILTYCHBWTA,CC1(C)NC(=O)N(CC(O)CNC23CC4CC(CC(C4)C2)C3)C1=O,geom_drugs,True,batch2,-7.035254955291748,0.2774024307727813,3.0404534339904785,3.917163372039795,2.19338607788086,1.150537610054016,1.0,0.9014156460762024,0.5833333134651184,1.0,1.8769770860672,0.0,0.0825884267687797,3.5794684886932373,0.0,0.0856157019734382,0.625985860824585,1.0,0.7288661599159241,7.0,20.0,6.0,3.0,0.3611666560173034,0.1348797380924224,-7.035254955291748
GOJANQILHWLMMS-UHFFFAOYSA-O,GOJANQILHWLMMS,CC1CC[NH+](CC(O)COC2CC(C)CCC2C(C)C)CC1,geom_drugs,True,batch2,-4.750145435333252,0.2578447461128235,3.2900285720825195,3.984658479690552,1.5685831308364868,1.2200716733932495,1.0,1.0,0.6363636255264282,1.0,1.91760778427124,0.0,0.0395684689283371,2.107483148574829,0.0,0.1066527292132377,1.0,0.0,0.0,11.0,28.0,3.0,2.0,0.0,0.1520498245954513,-4.750145435333252
GOMVVNFFLAEYBO-UHFFFAOYSA-N,GOMVVNFFLAEYBO,CCOC(=O)C(NCCc1ccccc1F)(NC(C)=O)C(F)(F)F,geom_drugs,True,batch2,-6.59483003616333,0.2341579645872116,3.530672311782837,3.8626351356506334,1.2566627264022827,1.0551111698150637,1.0,0.9220743179321288,0.4583333432674408,2.0,1.70265793800354,0.0,0.0047849551774561,5.8816237449646,0.3459092676639557,0.0288829933851957,0.1139690279960632,0.0,0.0,11.0,18.0,1.0,1.0,0.0247666668146848,0.1241477876901626,-6.59483003616333
GOMXOOBWXAXNNW-UHFFFAOYSA-N,GOMXOOBWXAXNNW,CC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1,geom_drugs,True,batch2,-5.795977115631104,0.2251396030187606,3.7417633533477774,4.694926261901856,3.337996244430542,1.0059068202972412,1.0,0.9970521926879884,0.5909090638160706,3.0,1.793256759643555,0.0,0.0,2.657416343688965,0.7691525816917419,0.0,1.0,0.0,0.0,7.0,19.0,2.0,1.0,0.0949999988079071,0.1463953256607055,-5.795977115631104
GONSDUOKIWUVBQ-UHFFFAOYSA-N,GONSDUOKIWUVBQ,CCN1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1,geom_drugs,True,batch2,-3.966714382171631,0.2993843853473663,2.256098508834839,3.286421775817871,3.0898630619049072,1.129491090774536,1.0,1.0,0.7083333134651184,0.0,2.1896867752075195,0.0,0.1088679730892181,2.4221105575561523,0.7782617211341858,0.1266483068466186,0.5634813904762268,0.0,0.0,14.0,26.0,5.0,3.0,0.0,0.283974826335907,-3.966714382171631
GOOGNNJDJPBQBT-RQZCQDPDSA-N,GOOGNNJDJPBQBT,COc1cc(/C=N/NC(=S)NC2CC3CCC2C3)ccc1O,geom_drugs,True,batch2,-4.877960681915283,0.2527830004692077,0.9674195051193236,1.5947661399841309,2.6469972133636475,1.0385949611663818,1.0,0.6938678622245789,0.5454545617103577,0.0,2.201824903488159,0.0,0.0,7.074505805969238,0.5662420392036438,0.0,0.5343915224075317,0.0,0.0,0.0,12.0,3.0,0.0,0.0588000006973743,0.1740828901529312,-4.877960681915283
GORSRZQECPDYEL-UHFFFAOYSA-O,GORSRZQECPDYEL,COc1ccc(OCCOCC(O)C[NH+]2CCOCC2)cc1,geom_drugs,True,batch2,-4.213301181793213,0.2831678092479706,1.7858670949935913,1.0328819751739502,1.8205591440200808,1.0767024755477903,1.0,1.0,0.6363636255264282,1.0,1.8945564031600952,0.0,0.0930795893073082,4.336212158203125,0.8234999179840088,0.1285347640514373,1.0,0.0,0.0,8.0,23.0,3.0,4.0,0.0132499998435378,0.212059736251831,-4.213301181793213
GORYSNULXHXGCZ-UDWIEESQSA-N,GORYSNULXHXGCZ,CCCCCOc1ccc(Br)cc1/C(C)=N/NC1=NCCN1,geom_drugs,True,batch2,-3.2829818725585938,0.238899365067482,4.626251697540283,5.667632579803467,2.0401270389556885,1.1009892225265503,0.9524599313735962,0.896551251411438,0.5,0.0,2.2907419204711914,0.0,6.225198740139604e-05,8.049531936645508,0.0,0.0445259921252727,0.5496692061424255,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.1667272001504898,-3.2829818725585938
GOVQDJGMGYRYDZ-UHFFFAOYSA-N,GOVQDJGMGYRYDZ,Cc1cccc(Cl)c1NNC(=O)Nc1c([N+](=O)[O-])c(C)nn1C,geom_drugs,True,batch2,-5.718508243560791,0.2552540898323059,3.901726007461548,4.323906898498535,1.2249796390533447,1.0080573558807373,1.0,0.598231315612793,0.6086956262588501,1.0,1.8623288869857788,0.0,0.0229123700410127,3.6864774227142334,0.2935316860675812,0.048617772758007,1.0,0.0,0.0,5.0,12.0,8.0,0.0,0.8017777800559998,0.1507515758275985,-5.718508243560791
GOVSEPMGKUNAPT-MDZDMXLPSA-N,GOVSEPMGKUNAPT,C/C(N)=C(/C#N)C(=O)CSc1nnc(COc2ccccc2Cl)o1,geom_drugs,True,batch2,-3.894050121307373,0.2512827813625335,0.8073793649673462,2.4049220085144043,2.941906213760376,1.0766738653182983,1.0,0.9929835200309752,0.7083333134651184,0.0,2.379077911376953,0.0,0.0,2.3970963954925537,0.0,0.0,0.6219301223754883,0.0,0.0,2.0,18.0,5.0,2.0,0.6551190614700317,0.1853851228952407,-3.894050121307373
GOYDAAIMPZHDCU-CPNJWEJPSA-N,GOYDAAIMPZHDCU,CCCCCCC/C=N/Nc1nnc(Cc2ccccc2)c(=O)[nH]1,geom_drugs,True,batch2,-4.299895763397217,0.2202233672142028,2.4916906356811523,3.0798590183258057,2.302435398101806,1.1530609130859375,1.0,0.86733478307724,0.625,3.0,1.892665982246399,0.0,0.0,2.405805349349976,0.9225489497184752,0.0,0.5441908836364746,0.0,0.0,10.0,15.0,5.0,0.0,0.3198611140251159,0.3610621392726898,-4.299895763397217
GOYGFMIHLKTKFD-UHFFFAOYSA-N,GOYGFMIHLKTKFD,CCOc1ccccc1NC(=S)N1CCCc2ccccc21,geom_drugs,True,batch2,-4.756275653839111,0.252707690000534,3.7895336151123047,5.01099157333374,2.7919046878814697,1.0399999618530271,1.0,0.8973469734191895,0.5454545617103577,0.0,2.229804277420044,0.0,0.0,4.948350429534912,0.1760431230068206,0.0,0.762917697429657,0.0,0.0,8.0,18.0,2.0,1.0,0.0,0.3106701374053955,-4.756275653839111
GOYRIMSLTRVNGY-UHFFFAOYSA-N,GOYRIMSLTRVNGY,S=C(Nc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch2,-5.914867401123047,0.2934111356735229,3.802648782730103,2.830208778381348,0.4548766016960144,1.1134337186813354,1.0,1.0,0.5909090638160706,1.0,2.099918842315674,0.0,0.1174217835068702,3.0878939628601074,0.0,0.1177912950515747,0.5011967420578003,1.0,0.4489596486091614,8.0,29.0,2.0,3.0,0.0,0.1819766610860824,-5.914867401123047
GOZYRNYYGBYTPV-LFIBNONCSA-N,GOZYRNYYGBYTPV,CC(C)(C)S(=O)(=O)/C(C#N)=N/Nc1ccc(S(N)(=O)=O)cc1,geom_drugs,True,batch2,-4.460655212402344,0.2186132967472076,4.872581005096436,5.907716274261475,1.9390404224395752,1.02179217338562,0.8591036200523376,0.5463443398475647,0.4545454680919647,0.0,2.47177529335022,0.0,0.0,2.391951084136963,0.0,0.0,0.5919315218925476,0.0,0.0,3.0,10.0,3.0,0.0,0.515500009059906,0.1383791118860244,-4.460655212402344
GPDICJNIZMOBQW-UHFFFAOYSA-N,GPDICJNIZMOBQW,CC(C)CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,-5.860565662384033,0.3086729347705841,3.168403148651123,2.400212049484253,1.279210090637207,1.0467383861541748,1.0,0.8973469734191895,0.5454545617103577,0.0,2.15754508972168,0.0,0.1251153796911239,2.499549150466919,0.8784304261207581,0.1414426118135452,1.0,0.0,0.0,5.0,18.0,3.0,4.0,0.0,0.1524457782506942,-5.860565662384033
GPGOBHNXOJZYLA-UHFFFAOYSA-N,GPGOBHNXOJZYLA,CC(C)(CO)NCc1ccccc1OCC(=O)Nc1ccccc1,geom_drugs,True,batch2,-5.200649261474609,0.2254744917154312,5.03652286529541,6.001607418060303,2.309342622756958,1.1310107707977295,0.9669330716133118,0.7976417541503906,0.4166666567325592,2.0,1.9104344844818115,0.0,0.0074695190414786,5.956010341644287,0.0031629542354494,0.0997708290815353,0.5321714282035828,0.0,0.0,1.0,16.0,2.0,2.0,0.0706000030040741,0.2716162800788879,-5.200649261474609
GPGTUHFDGMJMMN-UHFFFAOYSA-O,GPGTUHFDGMJMMN,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CC[NH+](C)CC1,geom_drugs,True,batch2,-5.65286922454834,0.2585716545581817,2.442033529281616,3.4834177494049072,2.896763563156128,1.0059641599655151,1.0,1.0,0.6818181872367859,1.0,1.8806133270263672,0.0,0.0298608168959617,3.339176654815674,0.0,0.0600115396082401,0.8729170560836792,0.0,0.0,2.0,22.0,2.0,1.0,0.0,0.3071211278438568,-5.65286922454834
GPGWGTNBTXZUPV-UHFFFAOYSA-N,GPGWGTNBTXZUPV,CCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12,geom_drugs,True,batch2,-4.630427360534668,0.2770485877990722,3.3686747550964355,3.827682733535767,1.6723552942276,1.02973473072052,1.0,1.0,0.6363636255264282,1.0,1.8819941282272337,0.0,0.0749926269054412,3.946634531021118,0.3902730643749237,0.0862073674798011,1.0,0.0,0.0,6.0,20.0,2.0,2.0,0.0,0.2569853663444519,-4.630427360534668
GPHVZLQVSOUYKD-UHFFFAOYSA-N,GPHVZLQVSOUYKD,Cc1cccc(NCC(=O)NNC(=S)Nc2ccccc2)c1,geom_drugs,True,batch2,-5.802027702331543,0.2335405945777893,4.607812881469727,2.485015392303467,-0.6877080202102661,1.0260645151138306,1.0,0.8973469734191895,0.5,2.0,1.863919258117676,0.0,0.0,4.619967937469482,0.5028005242347717,0.0,0.8139732480049133,1.0,0.7341023683547974,10.0,18.0,2.0,2.0,0.0346000008285045,0.2252110540866851,-5.802027702331543
GPNCRUMEQSTZJC-CAPFRKAQSA-N,GPNCRUMEQSTZJC,CCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(F)cc1)C2,geom_drugs,True,batch2,-5.963143825531006,0.2838868200778961,4.06148624420166,4.767437934875488,2.7584216594696045,1.0865375995635986,1.0,1.0,0.5833333134651184,0.0,2.188592433929444,0.0,0.0729959607124328,1.6096341609954834,0.9290072917938232,0.1373757719993591,1.0,0.0,0.0,9.0,27.0,3.0,1.0,0.0,0.1693256944417953,-5.963143825531006
GPRNGWLUVNVWHD-UHFFFAOYSA-N,GPRNGWLUVNVWHD,CCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C,geom_drugs,True,batch2,-5.6507568359375,0.2605811953544616,1.818553447723389,2.688072443008423,2.954313039779663,1.0427240133285522,1.0,0.6501182317733765,0.5909090638160706,1.0,1.882728576660156,0.0,0.0400319583714008,2.422266721725464,0.5171604156494141,0.046567153185606,1.0,0.0,0.0,5.0,14.0,6.0,3.0,0.150666669011116,0.1625066101551056,-5.6507568359375
GPSRTHRZQOONCJ-UHFFFAOYSA-N,GPSRTHRZQOONCJ,COc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1,geom_drugs,True,batch2,-5.295832633972168,0.298366516828537,1.205108642578125,2.4033803939819336,3.252272844314575,1.1102222204208374,1.0,1.0,0.6666666865348816,0.0,2.264219284057617,0.0,0.1061153039336204,4.087406635284424,0.4589841067790985,0.1292048096656799,0.7755483984947205,0.0,0.0,5.0,23.0,4.0,2.0,0.0304444450885057,0.1849133521318435,-5.295832633972168
GPUNBVSXFWAYQC-UHFFFAOYSA-N,GPUNBVSXFWAYQC,CCOCCCNC(=S)N1CCC(NC(=O)C2CCCCC2)CC1,geom_drugs,True,batch2,-5.167865753173828,0.2400117367506027,2.700158834457397,2.887537717819214,3.271490335464477,1.262164831161499,1.0,1.0,0.625,1.0,2.0427942276000977,0.0,0.0,1.9469090700149536,0.1245729997754097,0.0,0.6844274997711182,0.0,0.0,8.0,27.0,3.0,4.0,0.0,0.1831604391336441,-5.167865753173828
GPZIYJGKLROXKP-UHFFFAOYSA-N,GPZIYJGKLROXKP,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,geom_drugs,True,batch2,-4.952786445617676,0.2406777590513229,3.2370433807373047,4.212797164916992,1.6498295068740845,1.1058924198150637,1.0,0.9410965442657472,0.625,1.0,1.8468058109283447,0.0,0.0,0.6821998953819275,0.991313338279724,0.0,1.0,0.0,0.0,4.0,16.0,4.0,3.0,0.2596666812896728,0.1594049781560897,-4.952786445617676
GQAHDJSGLJVWPS-UHFFFAOYSA-N,GQAHDJSGLJVWPS,Cc1cc(OCC(=O)NNC(=S)NC(=O)c2cccs2)ccc1Cl,geom_drugs,True,batch2,-4.674720287322998,0.2407410442829132,2.2927017211914062,3.654978275299072,2.9730329513549805,1.1019067764282229,1.0,0.9808375239372252,0.625,1.0,1.9812986850738523,0.0,0.0,3.358834981918335,0.4150730669498443,0.0,1.0,0.0,0.0,4.0,17.0,4.0,3.0,0.2162222266197204,0.1456655710935592,-4.674720287322998
GQFUYSHWMLTFPZ-UHFFFAOYSA-N,GQFUYSHWMLTFPZ,Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1,geom_drugs,True,batch2,-4.598747253417969,0.207101821899414,5.320488452911377,6.143233776092529,1.963943362236023,1.1018208265304563,0.9054374098777772,0.8235852122306824,0.375,2.0,1.958459496498108,0.0,0.0,5.518677711486816,0.2094716131687164,0.0,0.607686460018158,0.0,0.0,2.0,17.0,1.0,2.0,0.0,0.1616726666688919,-4.598747253417969
GQJNFXXFTZTBLZ-UHFFFAOYSA-O,GQJNFXXFTZTBLZ,OC(C[NH2+]C1CCCc2ccccc21)COc1c(Cl)cccc1Cl,geom_drugs,True,batch2,-6.516607284545898,0.2462701648473739,3.5603103637695312,4.148460865020752,3.1392312049865723,1.160401463508606,1.0,1.0,0.5416666865348816,1.0,1.9513356685638428,0.0,0.0135197732597589,5.54828691482544,0.0,0.1073305308818817,0.6880725622177124,0.0,0.0,7.0,19.0,2.0,3.0,0.0,0.1469124406576156,-6.516607284545898
GQJPXFDHAKFIDG-KPKJPENVSA-N,GQJPXFDHAKFIDG,COc1ccc(/C(N)=N/OC(=O)/C=C/c2ccccc2)cc1,geom_drugs,True,batch2,-4.837820529937744,0.2520178854465484,4.211612224578857,3.3058865070343018,-0.1287301778793335,0.9782652258872986,1.0,0.7716982960700989,0.5454545617103577,1.0,2.022794008255005,0.0,0.0082175806164741,5.822010517120361,0.4979116320610046,0.0458332858979702,0.8171787261962891,0.0,0.0,8.0,15.0,4.0,3.0,0.1854666620492935,0.2046794146299362,-4.837820529937744
GQLALWXRNCEAEI-UHFFFAOYSA-N,GQLALWXRNCEAEI,CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2)cc1,geom_drugs,True,batch2,-4.718257904052734,0.2596123218536377,0.7522609233856201,2.091836452484131,3.263148069381714,0.9695770740509032,1.0,0.6938678622245789,0.5454545617103577,0.0,2.106893539428711,0.0,0.0,4.855508327484131,0.1416566371917724,0.0,0.6634231209754944,0.0,0.0,3.0,12.0,3.0,3.0,0.1926666647195816,0.1118562668561935,-4.718257904052734
GUCWFLKUIVDOTI-UHFFFAOYSA-N,GUCWFLKUIVDOTI,CCC(=O)NC(Nc1cc(C)ccn1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch2,-4.248103141784668,0.2885878086090088,3.657305955886841,4.113945960998535,1.5603394508361816,0.9082150459289552,1.0,0.8470965027809143,0.5909090638160706,0.0,2.241177082061768,0.0,0.0319227986037731,4.5867767333984375,0.3339363038539886,0.0516302622854709,0.2938356697559356,0.0,0.0,4.0,16.0,3.0,0.0,0.0,0.1456568092107772,-4.248103141784668
GUDVQJXODNJRIJ-CALCHBBNSA-O,GUDVQJXODNJRIJ,C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)[NH2+]1,geom_drugs,True,batch2,-4.549975872039795,0.2882020175457001,3.589182615280152,4.267094612121582,1.9156056642532349,1.1641004085540771,1.0,1.0,0.5,0.0,2.278780698776245,0.0,0.0845159664750099,1.914888381958008,0.7423877716064453,0.1277171969413757,0.1425840854644775,0.0,0.0,10.0,26.0,3.0,2.0,0.0,0.1587291955947876,-4.549975872039795
GUFZIHGTOANXTK-UHFFFAOYSA-O,GUFZIHGTOANXTK,CCN(CC)CCC[NH2+]CC(=O)Nc1ccc(OC)c(Cl)c1,geom_drugs,True,batch2,-5.0362701416015625,0.2611032128334045,1.1046074628829956,2.039362668991089,3.2114202976226807,1.1396989822387695,1.0,0.9970521926879884,0.5909090638160706,1.0,1.869760513305664,0.0,0.0462093837559223,4.409185409545898,0.2995012402534485,0.1332014352083206,0.3777288496494293,0.0,0.0,0.0,20.0,3.0,4.0,0.0,0.1116171553730964,-5.0362701416015625
GUGPYLPNNMTUHI-UHFFFAOYSA-N,GUGPYLPNNMTUHI,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,geom_drugs,True,batch2,-3.7762184143066406,0.2505879998207092,2.403167247772217,2.8469624519348145,1.8330878019332888,1.11217200756073,1.0,0.7676295638084412,0.625,0.0,2.101722955703736,0.0,0.0,2.8319084644317627,0.0,0.0,0.6299639344215393,0.0,0.0,8.0,13.0,4.0,2.0,0.3827618956565857,0.5240430235862732,-3.7762184143066406
GUHCWPAQANNICY-UHFFFAOYSA-N,GUHCWPAQANNICY,CCNc1nc(Oc2c(Cl)cccc2Cl)cc(C(F)(F)F)n1,geom_drugs,True,batch2,-5.807422637939453,0.2439058572053909,2.522150993347168,3.7882981300354,2.3102569580078125,0.9468960762023926,1.0,1.0,0.7272727489471436,2.0,1.7956174612045288,0.0,0.0002506842138245,6.7561140060424805,0.1395626962184906,0.0118351336568593,0.4431440532207489,0.0,0.0,6.0,15.0,4.0,2.0,0.0,0.4040419161319732,-5.807422637939453
GUJRSXAPGDDABA-NSHDSACASA-O,GUJRSXAPGDDABA,CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,geom_drugs,True,batch2,-4.179408550262451,0.2626170516014099,3.7390856742858887,4.788453578948975,2.67841911315918,1.1018781661987305,1.0,0.953302562236786,0.5,1.0,1.8272441625595093,0.0,0.0486123114824295,2.2037315368652344,0.0,0.1246066093444824,0.2830752730369568,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.1588637679815292,-4.179408550262451
GUKVCKWRSCBKDA-UHFFFAOYSA-N,GUKVCKWRSCBKDA,CCOC(=O)N1CCN(CC(=O)c2c[nH]c3ccc(F)cc23)CC1,geom_drugs,True,batch2,-5.416932582855225,0.2458303421735763,0.4674234390258789,2.0182573795318604,3.4152989387512207,1.066351294517517,1.0,1.0,0.625,1.0,1.7291371822357178,0.0,0.009417250752449,5.701024532318115,0.3109529018402099,0.0449847839772701,0.7590970993041992,0.0,0.0,0.0,21.0,4.0,1.0,0.0626666694879531,0.2610031366348266,-5.416932582855225
GULQDIGCAOVCEH-UHFFFAOYSA-N,GULQDIGCAOVCEH,Cc1ccc(Nc2nc(Cl)nc(NC3CCCCC3)n2)cc1,geom_drugs,True,batch2,-5.420864105224609,0.2219736129045486,3.825300693511963,3.509779930114746,0.7897655963897705,1.028587818145752,0.9943947792053224,0.8454599976539612,0.5,3.0,1.923680305480957,0.0,0.0,4.955087661743164,0.137275755405426,0.0,0.6073474884033203,0.0,0.0,10.0,16.0,2.0,2.0,0.0182000007480382,0.1422644406557083,-5.420864105224609
GUMQOTKFTONCKX-UHFFFAOYSA-N,GUMQOTKFTONCKX,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,geom_drugs,True,batch2,-5.364805698394775,0.2413620501756668,3.804069995880127,4.690654754638672,2.118257522583008,1.0738351345062256,1.0,0.9014156460762024,0.4545454680919647,1.0,1.7217679023742676,0.0,0.0,4.614781856536865,0.3942446708679199,0.0,0.8739324808120728,0.0,0.0,6.0,19.0,1.0,2.0,0.0,0.2190632969141006,-5.364805698394775
GUNCRVBMEANRFI-UHFFFAOYSA-N,GUNCRVBMEANRFI,CCNC(=S)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch2,-4.741739273071289,0.2522659599781036,4.608717441558838,4.420665740966797,0.9120144248008728,1.0971755981445312,1.0,0.8276538848876953,0.4583333432674408,0.0,2.3291032314300537,0.0,0.0032062898389995,5.536073684692383,0.6784476041793823,0.0125462869182229,0.696505606174469,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.1374475061893463,-4.741739273071289
GUOBUCYMINOGNV-GOSISDBHSA-N,GUOBUCYMINOGNV,S=C1NC[C@H](c2ccccc2)N1CCCCC1CCCCC1,geom_drugs,True,batch2,-5.978619575500488,0.250336617231369,1.413963794708252,2.461294174194336,3.2432937622070312,1.1361147165298462,1.0,1.0,0.7272727489471436,0.0,2.1693148612976074,0.0,0.0,3.3170385360717773,0.4578875601291656,0.0,1.0,0.0,0.0,13.0,31.0,2.0,2.0,0.0,0.3980675339698791,-5.978619575500488
GUOSOPFOVFOUAQ-UHFFFAOYSA-N,GUOSOPFOVFOUAQ,CCc1ccccc1NC(=O)CC(NCc1ccccc1)C(=O)O,geom_drugs,True,batch2,-5.145359992980957,0.3046428561210632,0.5145930051803589,1.8079094886779783,3.078059673309326,1.115326166152954,1.0,1.0,0.7083333134651184,0.0,2.242887020111084,0.0,0.1202126964926719,2.5088205337524414,0.7289684414863586,0.1354625225067138,1.0,0.0,0.0,8.0,23.0,5.0,4.0,0.3071666657924652,0.2037553191184997,-5.145359992980957
GURFEJXMHQFUDX-NBVRZTHBSA-N,GURFEJXMHQFUDX,O=S(=O)(N/N=C/c1ccc(N2CCOCC2)cc1)c1ccccc1,geom_drugs,True,batch2,-5.086631774902344,0.2509284019470215,2.616900682449341,3.722155332565308,2.2278940677642822,1.0916988849639893,1.0,1.0,0.5833333134651184,0.0,2.512807607650757,0.0,0.0,6.51796817779541,0.3687482476234436,0.0,0.6264693140983582,0.0,0.0,4.0,22.0,3.0,2.0,0.0916666686534881,0.2239673286676406,-5.086631774902344
GURGQBQXFIGFML-UHFFFAOYSA-N,GURGQBQXFIGFML,CC(=O)Nc1ccc(N=Nc2c(C)[nH]n(C(N)=S)c2=O)cc1,geom_drugs,True,batch2,-5.244449615478516,0.2636505663394928,2.245161533355713,3.4979734420776367,2.307990550994873,0.9689748883247375,1.0,0.7935730814933777,0.7272727489471436,1.0,1.8503646850585933,0.0,0.0309839490801095,1.9362950325012207,0.3533479869365692,0.0461873896420002,0.8158580660820007,0.0,0.0,4.0,13.0,6.0,1.0,0.7203750014305115,0.0724149197340011,-5.244449615478516
GURMGIOPAOSVHN-UHFFFAOYSA-N,GURMGIOPAOSVHN,COc1ccccc1C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-5.899932384490967,0.2506605982780456,1.822553753852844,3.205698013305664,2.1419873237609863,0.9935197234153748,1.0,1.0,0.7727272510528564,1.0,1.8395172357559204,0.0,0.0094575267285108,6.023857116699219,0.1732825636863708,0.1388647705316543,0.8501956462860107,0.0,0.0,8.0,28.0,4.0,2.0,0.0,0.1334726512432098,-5.899932384490967
GUSVFDAJWCEEOF-UHFFFAOYSA-N,GUSVFDAJWCEEOF,O=C(NCCN1CCOCC1)C(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch2,-5.723150730133057,0.2469537705183029,0.602717936038971,1.5102434158325195,3.038014411926269,0.9887885451316832,1.0,0.9929835200309752,0.7272727489471436,1.0,1.815826296806336,0.0,0.0,1.9182367324829104,0.300622284412384,0.0,0.7864505648612976,1.0,0.2621617615222931,7.0,18.0,5.0,3.0,0.2004166692495346,0.0759935975074768,-5.723150730133057
GUVUHTMVVFVFMD-UHFFFAOYSA-N,GUVUHTMVVFVFMD,CN(CC(=O)NCc1ccc(F)cc1)Cc1ccc(Br)cc1,geom_drugs,True,batch2,-5.151653289794922,0.2523629069328308,0.5336174368858337,1.5671615600585938,3.3659369945526123,1.0469104051589966,1.0,1.0,0.6363636255264282,0.0,2.2287158966064453,0.0,0.0,3.261067152023315,0.0,0.0,0.7731056213378906,0.0,0.0,3.0,22.0,3.0,1.0,0.0,0.1696347892284393,-5.151653289794922
GUWAKMINTJJVIB-UHFFFAOYSA-N,GUWAKMINTJJVIB,CC(C)NC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1N,geom_drugs,True,batch2,-7.226820468902588,0.2414920032024383,3.447887897491455,4.334298133850098,3.242344617843628,1.0700788497924805,1.0,0.7445386648178101,0.5833333134651184,1.0,1.8144704103469849,0.0,4.064692257088609e-05,8.214529037475586,0.0,0.0436712615191936,0.6801254749298096,0.0,0.0,3.0,12.0,4.0,1.0,0.457749992609024,0.1706451177597046,-7.226820468902588
GUXNQYPBCOCOQE-OWBHPGMISA-N,GUXNQYPBCOCOQE,CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(OC)cc21,geom_drugs,True,batch2,-4.575743198394775,0.2507255673408508,4.589430332183838,3.431002616882324,0.898262083530426,1.1028530597686768,1.0,0.5463443398475647,0.5416666865348816,0.0,2.30346417427063,0.0,0.0,2.315880060195923,0.5505396723747253,0.0,0.6992735266685486,0.0,0.0,2.0,10.0,5.0,1.0,0.0261111110448837,0.1559711098670959,-4.575743198394775
GUYGERJMIZAHJW-AERZKKPOSA-N,GUYGERJMIZAHJW,Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccccc1C(F)(F)F,geom_drugs,True,batch2,-5.786726951599121,0.274064689874649,3.41832971572876,4.72108268737793,2.6940271854400635,0.9101935625076294,1.0,0.8718238472938538,0.5833333134651184,0.0,2.277656555175781,0.0,0.0010930753778666,5.693498134613037,0.0,0.0103452308103442,0.7587268352508545,0.0,0.0,7.0,15.0,3.0,1.0,0.1326999962329864,0.1363858431577682,-5.786726951599121
GVASVTRINDKDAH-UHFFFAOYSA-N,GVASVTRINDKDAH,CCn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21,geom_drugs,True,batch2,-4.692419052124023,0.3097739219665527,1.1873923540115356,2.595060110092163,3.069904327392578,1.1073261499404907,1.0,0.94516521692276,0.6666666865348816,0.0,2.2146108150482178,0.0,0.1313726603984832,2.6961090564727783,0.4878685772418976,0.1399821043014526,1.0,0.0,0.0,7.0,18.0,5.0,2.0,0.0,0.1444997936487198,-4.692419052124023
GVEHFRJJZJPJEI-UHFFFAOYSA-N,GVEHFRJJZJPJEI,COc1cc(C(=O)NC(=S)NCc2ccco2)cc(OC)c1OC,geom_drugs,True,batch2,-4.762428283691406,0.2510825991630554,3.96489930152893,4.985020160675049,2.9393789768218994,1.0846165418624878,1.0,0.6460495591163635,0.5,0.0,2.253109931945801,0.0,0.0,5.234722137451172,0.077924944460392,0.0,0.7833192348480225,0.0,0.0,2.0,12.0,4.0,2.0,0.2091428637504577,0.1208831593394279,-4.762428283691406
GVFPEPDLOMZJOH-UHFFFAOYSA-N,GVFPEPDLOMZJOH,Cc1cc(C)nc(/N=C(\N)Nc2ccc(C)c([N+](=O)[O-])c2)n1,geom_drugs,True,batch2,-4.1747636795043945,0.2475447058677673,5.20565938949585,4.625978469848633,0.5520849823951721,0.9548960328102112,0.9068017601966858,0.6719930768013,0.5,0.0,2.183499574661255,0.0,0.0192645695060491,5.044372081756592,0.5276235342025757,0.0450915358960628,0.7587262988090515,1.0,0.3581787645816803,7.0,13.0,4.0,0.0,0.4944166541099548,0.2714131772518158,-4.1747636795043945
GVKYUWAZDGNSMI-UHFFFAOYSA-N,GVKYUWAZDGNSMI,Cc1cc(C)nc(/N=C(\NC(=O)C(C)(C)C)Nc2ccccc2)n1,geom_drugs,True,batch2,-3.659104347229004,0.2596370577812195,4.346621036529541,4.284642696380615,0.675920844078064,1.1229246854782104,1.0,0.7716982960700989,0.5833333134651184,0.0,2.221428394317627,0.0,0.0203953422605991,4.903076648712158,0.3298662304878235,0.0421158485114574,0.9870643615722656,0.0,0.0,7.0,14.0,6.0,0.0,0.3211666643619537,0.2059272527694702,-3.659104347229004
GVNOSYYZDLGDHX-UHFFFAOYSA-N,GVNOSYYZDLGDHX,O=C1CN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CCN1,geom_drugs,True,batch2,-4.599508762359619,0.2344247251749038,4.411009788513184,3.632293224334717,0.7777650952339172,0.9658207893371582,0.9287234544754028,0.7238799929618835,0.4545454680919647,1.0,2.082993030548096,0.0,0.0044955238699913,6.266396999359131,0.332309752702713,0.0471710301935672,0.3525547385215759,0.0,0.0,7.0,15.0,3.0,1.0,0.0254999995231628,0.134558692574501,-4.599508762359619
GVONEXCQCPEQNQ-UHFFFAOYSA-N,GVONEXCQCPEQNQ,C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)OCC,geom_drugs,True,batch2,-5.7480316162109375,0.248815506696701,0.884319543838501,1.9018701314926147,3.209371566772461,1.0411756038665771,1.0,0.9711086750030518,0.7272727489471436,1.0,1.8245354890823364,0.0,0.0137098599225282,5.37059497833252,0.3291118443012237,0.0445221103727817,0.1750746816396713,0.0,0.0,9.0,19.0,4.0,3.0,0.3420952260494232,0.2646732926368713,-5.7480316162109375
GVPMEJDOHTYMEW-UHFFFAOYSA-N,GVPMEJDOHTYMEW,CCCN1C2CCCC1CC(NC(=O)c1cccc(Cl)c1)C2,geom_drugs,True,batch2,-5.656626224517822,0.2545591592788696,1.3749425411224363,2.758350372314453,3.2745490074157715,1.0930752754211426,1.0,1.0,0.7727272510528564,0.0,2.2376458644866943,0.0,0.0081295799463987,5.823949813842773,0.0,0.0909158661961555,0.6000450253486633,0.0,0.0,3.0,25.0,3.0,1.0,0.0,0.1475611627101898,-5.656626224517822
GVRBUCUPANHIAQ-UHFFFAOYSA-N,GVRBUCUPANHIAQ,CCN(CC)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1,geom_drugs,True,batch2,-4.9778900146484375,0.2192445695400238,4.462234020233154,4.17603063583374,0.8104483485221863,1.13617205619812,0.9013687372207642,0.8195165395736694,0.4166666567325592,2.0,2.0033743381500244,0.0,0.0301471389830112,5.473348140716553,0.4790591895580292,0.1097404137253761,1.0,0.0,0.0,7.0,15.0,1.0,2.0,0.0,0.1904358714818954,-4.9778900146484375
GVVIDCHBANDFPM-UHFFFAOYSA-N,GVVIDCHBANDFPM,CCN(CC)c1ccc(N=Cc2c(O)[nH]c(=O)[nH]c2=O)cc1,geom_drugs,True,batch2,-5.187587738037109,0.2742486894130707,2.5967938899993896,3.709582090377808,2.549436569213867,0.9788674116134644,1.0,0.6679243445396423,0.6363636255264282,0.0,2.5068745613098145,0.0,0.03558349609375,2.389909744262696,0.5950316190719604,0.0419275686144828,0.8142325282096863,0.0,0.0,5.0,10.0,6.0,1.0,0.5935714244842529,0.2779878675937652,-5.187587738037109
GWLRDSXEAJOUHI-UHFFFAOYSA-N,GWLRDSXEAJOUHI,Cn1c2c(c(=O)n(C)c1=O)NC1(N2)C(=O)Nc2ccccc21,geom_drugs,True,batch2,-7.121687889099121,0.2595938146114349,4.192044734954834,4.794401168823242,1.3382066488265991,0.8945949673652649,1.0,0.7676295638084412,0.5909090638160706,2.0,1.7569173574447632,0.0,0.0011622227029874,7.02749490737915,0.3985482454299927,0.0452753864228725,0.017666783183813,0.0,0.0,7.0,13.0,4.0,2.0,0.3096666634082794,0.2261330783367157,-7.121687889099121
GWMVOJKOCSNOJL-UHFFFAOYSA-N,GWMVOJKOCSNOJL,CCOC(=O)CNC(=S)N(Cc1cccs1)C1CCCCC1,geom_drugs,True,batch2,-4.1635565757751465,0.2648322880268097,3.131157875061035,4.421424865722656,2.368614912033081,1.1250178813934326,1.0,0.8495286703109741,0.5909090638160706,0.0,2.245283603668213,0.0,0.0319888181984424,2.112557411193848,0.3122430443763733,0.0429922267794609,1.0,0.0,0.0,8.0,18.0,4.0,3.0,0.0,0.1297735124826431,-4.1635565757751465
GXHHYNSSIHHJHD-UHFFFAOYSA-N,GXHHYNSSIHHJHD,O=C(NC(=S)NNS(=O)(=O)c1ccccc1)c1cccnc1,geom_drugs,True,batch2,-4.869370460510254,0.2601117789745331,1.8241287469863887,3.332341194152832,2.920516967773437,0.966480314731598,1.0,0.5682191252708435,0.6818181872367859,0.0,2.120712280273437,0.0,0.0,4.993010997772217,0.3788706362247467,0.0,0.7744874954223633,0.0,0.0,2.0,9.0,6.0,2.0,0.5741428732872009,0.2655202448368072,-4.869370460510254
GXKIHWMMQAFNLJ-UHFFFAOYSA-N,GXKIHWMMQAFNLJ,Cc1sc(NC(=O)c2ccco2)c(CN2CCCCC2)c1C,geom_drugs,True,batch2,-4.523421764373779,0.3019552230834961,4.792479515075684,4.514751434326172,0.9978548884391784,1.0537347793579102,1.0,1.0,0.5,1.0,1.855878233909607,0.0,0.1330977231264114,3.3209826946258545,0.5328615307807922,0.1335856467485427,1.0,0.0,0.0,5.0,23.0,1.0,2.0,0.0,0.1701691895723343,-4.523421764373779
GXLDVUUHPNMKGP-UHFFFAOYSA-N,GXLDVUUHPNMKGP,COCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,-5.590839862823486,0.2936134338378906,0.8347668647766113,1.2601773738861084,3.305598258972168,1.129089593887329,1.0,1.0,0.5833333134651184,1.0,1.972200512886048,0.0,0.1182575896382331,2.2808077335357666,0.5253949165344238,0.1460711359977722,1.0,0.0,0.0,11.0,23.0,3.0,2.0,0.0,0.205535352230072,-5.590839862823486
GXZTYQUEABMZSU-UHFFFAOYSA-N,GXZTYQUEABMZSU,Cc1cc(N(CCO)CCO)ccc1N=Nc1cc(F)ccc1F,geom_drugs,True,batch2,-6.137202739715576,0.2315906882286071,0.5562434792518616,1.6623914241790771,3.085273504257202,1.066408634185791,1.0,1.0,0.6666666865348816,2.0,1.8121763467788696,0.0,0.0,6.865201473236084,0.0180343687534332,0.0,1.0,0.0,0.0,7.0,23.0,4.0,2.0,0.1122666671872139,0.1661683022975921,-6.137202739715576
GYANLPFLRDPZDK-UHFFFAOYSA-N,GYANLPFLRDPZDK,COc1ccccc1N1CCN(Cc2c(F)cccc2Cl)CC1,geom_drugs,True,batch2,-5.972302913665772,0.2828548550605774,2.977884292602539,3.082580327987671,1.347427248954773,1.07257342338562,1.0,1.0,0.6521739363670349,0.0,2.280501365661621,0.0,0.0699026510119438,3.4866178035736084,0.0,0.1427062302827835,0.4422130286693573,0.0,0.0,8.0,25.0,2.0,3.0,0.0,0.1248173713684082,-5.972302913665772
GYBHSJDARJTSAO-UHFFFAOYSA-N,GYBHSJDARJTSAO,CC1(C)CC2(CC(C)(C)N1)OC(=O)N1CCc3ccccc3C12C,geom_drugs,True,batch2,-4.248439311981201,0.1295966207981109,5.802700996398926,4.726916790008545,1.4092984199523926,1.152774214744568,0.5463443398475647,0.5463443398475647,0.25,1.0,2.039238452911377,0.0,0.0061901714652776,6.425558567047119,0.7541361451148987,0.0834309756755828,0.4222355484962463,0.0,0.0,7.0,10.0,0.0,1.0,0.0,0.2322368025779724,-4.248439311981201
GYBXAGDWMCJZJK-UHFFFAOYSA-N,GYBXAGDWMCJZJK,CCN(CC)CCCCN1c2ccccc2Oc2ccc(Cl)cc21,geom_drugs,True,batch2,-4.068397521972656,0.2722034156322479,4.642826557159424,5.331713676452637,1.4444366693496704,1.1727311611175537,1.0,1.0,0.4166666567325592,0.0,2.418508052825928,0.0,0.0490374974906444,3.1429595947265625,0.0,0.0981548056006431,0.2337094694375991,0.0,0.0,7.0,26.0,2.0,1.0,0.0,0.1524836719036102,-4.068397521972656
GYBZOYBUEVPXNR-UHFFFAOYSA-N,GYBZOYBUEVPXNR,CN(C)c1cccc(C(=O)NNC(=O)NC2CCCCC2)c1,geom_drugs,True,batch2,-4.595237731933594,0.2714607417583465,0.5788671970367432,1.8317192792892456,3.030139684677124,1.052759885787964,1.0,0.86733478307724,0.6818181872367859,0.0,2.1135082244873047,0.0,0.0430191084742546,3.2071211338043213,0.4847371578216553,0.0430196523666381,1.0,0.0,0.0,3.0,15.0,5.0,1.0,0.1870833337306976,0.1804607510566711,-4.595237731933594
GYHFMHWWJHIHEW-UHFFFAOYSA-N,GYHFMHWWJHIHEW,O=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Br)o3)CC2)cc1,geom_drugs,True,batch2,-6.012025356292725,0.2996193766593933,1.6650770902633667,2.988137006759644,2.9955105781555176,1.0041576623916626,1.0,1.0,0.6818181872367859,0.0,2.347360372543335,0.0,0.098478615283966,4.32871675491333,0.3930462598800659,0.1354144066572189,0.6066182255744934,0.0,0.0,4.0,25.0,4.0,1.0,0.0306666661053895,0.1674579232931137,-6.012025356292725
GYKKBFWURFTCIN-UHFFFAOYSA-N,GYKKBFWURFTCIN,CCCCCCCCCC[n+]1cccc2c3ccccc3ccc21,geom_drugs,True,batch2,-4.466740131378174,0.2500575482845306,3.819503784179688,3.401098728179932,1.4739060401916504,1.2057347297668457,1.0,1.0,0.4583333432674408,0.0,2.2833621501922607,0.0,0.0,4.719898223876953,0.539094865322113,0.0,0.6290332674980164,0.0,0.0,11.0,30.0,1.0,0.0,0.0,0.2968591451644897,-4.466740131378174
GYLBFNOJMLTPTF-UHFFFAOYSA-O,GYLBFNOJMLTPTF,COC(=O)c1ccc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)c1,geom_drugs,True,batch2,-5.333279609680176,0.2610573768615722,0.9876466989517212,2.398827314376831,2.676804304122925,1.0151398181915283,1.0,1.0,0.6666666865348816,0.0,2.301857709884644,0.0,0.0149213401600718,1.6583251953125,0.4165480136871338,0.0270309541374444,1.0,0.0,0.0,1.0,20.0,4.0,3.0,0.0945555567741394,0.2496062517166137,-5.333279609680176
GYLSGLQQOWKZHD-UHFFFAOYSA-N,GYLSGLQQOWKZHD,CCOC(=O)c1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(C)N2,geom_drugs,True,batch2,-5.167733669281006,0.2705292105674743,3.860249996185303,2.8629488945007324,1.0245345830917358,0.9113978743553162,0.9942408800125122,0.6979365348815918,0.5454545617103577,1.0,1.8638132810592647,0.0,0.0195223540067672,3.945416927337648,0.7419573664665222,0.0224316231906414,0.4094303548336029,0.0,0.0,1.0,14.0,5.0,2.0,0.0,0.1498891562223434,-5.167733669281006
GYNOJTHAPXYBHX-UHFFFAOYSA-N,GYNOJTHAPXYBHX,O=C(Nc1ccccc1N1CCCC1)c1cccc(Cl)c1Cl,geom_drugs,True,batch2,-5.2704925537109375,0.2219311445951461,3.539114475250244,4.0711164474487305,1.456717014312744,1.0226809978485107,0.9126288890838624,0.7692810893058777,0.5,1.0,1.962567925453186,0.0,0.0,3.809789896011353,0.3532387018203735,0.0,0.7832560539245605,0.0,0.0,6.0,12.0,2.0,1.0,0.0,0.16626538336277,-5.2704925537109375
GYPCODDYZJFILL-LCYFTJDESA-N,GYPCODDYZJFILL,COc1ccccc1/C=C1\NC(=S)N(CC2CCCO2)C1=O,geom_drugs,True,batch2,-5.6315083503723145,0.2547539472579956,3.4709362983703613,3.6203906536102295,1.0257034301757812,1.0102078914642334,1.0,0.9232904314994812,0.6363636255264282,0.0,2.103322505950928,0.0,0.0,4.293105125427246,0.2643744051456451,0.0,1.0,0.0,0.0,7.0,19.0,4.0,2.0,0.0,0.1901850700378418,-5.6315083503723145
GYSDXOFEWCSTAV-UHFFFAOYSA-N,GYSDXOFEWCSTAV,O=C(Nc1ccc(F)cc1)c1cccnc1N1CCCCC1,geom_drugs,True,batch2,-4.910275936126709,0.2490214556455612,3.77562952041626,3.5636062622070312,0.807287871837616,0.9734193682670592,1.0,0.8701874017715454,0.5454545617103577,1.0,1.946460723876953,0.0,0.0,4.309872150421143,0.3388376235961914,0.0,0.2071935534477234,0.0,0.0,5.0,16.0,2.0,2.0,0.0,0.2118581235408783,-4.910275936126709
GYVBTQCCLGXEQO-UHFFFAOYSA-N,GYVBTQCCLGXEQO,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCCCC1,geom_drugs,True,batch2,-5.81943416595459,0.2775186896324157,1.0405843257904053,2.5611939430236816,2.766723871231079,1.123612880706787,1.0,1.0,0.6666666865348816,0.0,2.287719964981079,0.0,0.0601484701037406,3.7631444931030273,0.2418201118707656,0.1302227079868316,0.8900105953216553,0.0,0.0,7.0,23.0,6.0,3.0,0.0313333347439765,0.1385717839002609,-5.81943416595459
GYZCAXDKPHVTRN-UHFFFAOYSA-N,GYZCAXDKPHVTRN,COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1,geom_drugs,True,batch2,-4.951628684997559,0.2281531691551208,4.815418243408203,4.635551929473877,0.286184161901474,1.021906852722168,0.9369208812713624,0.7676295638084412,0.4583333432674408,1.0,1.7299598455429075,0.0,0.0002084487350657,7.855825424194336,0.5148698687553406,0.04704549908638,0.6567682027816772,0.0,0.0,3.0,13.0,2.0,4.0,0.2853333353996277,0.1366771310567855,-4.951628684997559
GYZVSZRBAATHFB-UHFFFAOYSA-N,GYZVSZRBAATHFB,O=C(Nc1ccc(N2CCCC2)cc1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch2,-5.454587936401367,0.2438168078660965,2.1816153526306152,2.9532415866851807,1.7202019691467283,1.0220788717269895,1.0,1.0,0.6818181872367859,1.0,1.8623422384262085,0.0,0.0,4.276134490966797,0.3816794753074646,0.0,0.2158229053020477,0.0,0.0,10.0,22.0,3.0,2.0,0.0,0.134236067533493,-5.454587936401367
GZAGAPOMOKIMDM-CSKARUKUSA-N,GZAGAPOMOKIMDM,Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccccc2)c1,geom_drugs,True,batch2,-4.918680191040039,0.2356176823377609,3.5068905353546143,3.8894567489624015,1.877841114997864,1.000946283340454,1.0,0.9192217588424684,0.5454545617103577,2.0,1.868749976158142,0.0,0.0,6.986462116241455,0.0139160100370645,0.0,1.0,0.0,0.0,2.0,16.0,2.0,2.0,0.0113333333283662,0.1128049939870834,-4.918680191040039
GZANWKKCKFWEGF-UHFFFAOYSA-N,GZANWKKCKFWEGF,CCN1CCN(CC(=O)N2N=CCC2c2ccccc2)CC1,geom_drugs,True,batch2,-6.210705280303955,0.2803569734096527,0.6762688755989075,1.0819566249847412,2.935850143432617,1.0556845664978027,1.0,1.0,0.8636363744735718,0.0,2.210872173309326,0.0,0.0630563721060752,4.870988845825195,0.5990658402442932,0.126732662320137,0.4507890343666076,0.0,0.0,9.0,27.0,5.0,1.0,0.0,0.1712793111801147,-6.210705280303955
GZAQONOPJLTZTC-VOTSOKGWSA-N,GZAQONOPJLTZTC,Cc1cc(N2CCN(C(=O)/C=C/C(=O)O)CC2)c2ccccc2n1,geom_drugs,True,batch2,-5.642246723175049,0.2518180012702942,2.214174509048462,3.507884740829468,2.748816728591919,1.0614193677902222,1.0,0.9751774072647096,0.5416666865348816,0.0,2.2166106700897217,0.0,0.0001221915154019,8.289804458618164,0.1510873287916183,0.158778429031372,0.3283720016479492,0.0,0.0,3.0,21.0,4.0,3.0,0.1526666730642318,0.1558771431446075,-5.642246723175049
GZCBPCGRCGQXFC-UHFFFAOYSA-N,GZCBPCGRCGQXFC,CC1CN(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC(C)O1,geom_drugs,True,batch2,-5.292166233062744,0.2608924806118011,0.430408239364624,1.6446465253829956,3.1159703731536865,1.0589534044265747,1.0,1.0,0.6666666865348816,0.0,2.4123003482818604,0.0,0.0200850218534469,2.391365528106689,0.0,0.0473039560019969,0.6853710412979126,0.0,0.0,4.0,21.0,4.0,3.0,0.4814814925193786,0.1683199554681778,-5.292166233062744
GZCVGXUZKBNWBN-UHFFFAOYSA-N,GZCVGXUZKBNWBN,CC1CCCCC1NC(=O)CCNS(=O)(=O)c1cc(Br)cnc1N,geom_drugs,True,batch2,-5.265116214752197,0.2301161885261535,2.098418951034546,3.369901180267334,2.243713855743408,1.179039478302002,1.0,1.0,0.625,2.0,1.7136564254760742,0.0,0.0,5.437197208404541,0.3422849476337433,0.0,0.6569087505340576,1.0,0.2427826970815658,11.0,27.0,3.0,1.0,0.3869999945163727,0.2876538634300232,-5.265116214752197
GZFBOMZAQBAFPC-UHFFFAOYSA-O,GZFBOMZAQBAFPC,COc1cc(C[NH2+]CCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl,geom_drugs,True,batch2,-5.995922565460205,0.2636035084724426,1.1344128847122192,1.063274621963501,2.764767646789551,1.1686021089553833,1.0,1.0,0.625,3.0,1.872540712356568,0.0,0.0965597033500671,4.552756309509277,0.3545319437980652,0.1525738686323166,1.0,0.0,0.0,7.0,21.0,3.0,3.0,0.0,0.2639093995094299,-5.995922565460205
HCTYMYLIYVGJHL-CGOBSMCZSA-N,HCTYMYLIYVGJHL,CCCCNC(=S)N(C)/N=C/c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch2,-4.350357532501221,0.2603550255298614,4.323728561401367,4.953369617462158,2.1628546714782715,0.9650179147720336,1.0,0.8017104268074036,0.5,0.0,2.102935791015625,0.0,0.0,9.065638542175291,0.0912592932581901,0.0,0.4573391377925873,0.0,0.0,7.0,18.0,3.0,1.0,0.0,0.2238164842128753,-4.350357532501221
HDKJDEMEEAAECW-UHFFFAOYSA-N,HDKJDEMEEAAECW,Nc1nc(NCC(=O)O)nc(NC2CCCCC2)c1[N+](=O)[O-],geom_drugs,True,batch2,-4.114701271057129,0.2397261559963226,4.588382720947266,5.012506008148193,1.0436782836914062,0.9656774401664734,0.9506452083587646,0.8017104268074036,0.409090906381607,1.0,1.865706205368042,0.0,0.004044746980071,5.950237274169922,0.2117138355970382,0.0535982921719551,0.475843608379364,0.0,0.0,4.0,18.0,2.0,2.0,0.3210000097751617,0.1946795284748077,-4.114701271057129
HDOZVRUNCMBHFH-UHFFFAOYSA-N,HDOZVRUNCMBHFH,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch2,-3.702504396438599,0.2743182778358459,4.415972232818604,4.600011348724365,1.124385952949524,1.0541361570358276,1.0,0.9014156460762024,0.4545454680919647,0.0,2.303186655044556,0.0,0.0494970083236694,2.104740858078003,0.0519785434007644,0.1336143463850021,0.5431124567985535,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1436374485492706,-3.702504396438599
HDPKAIMJSCKPJW-UHFFFAOYSA-O,HDPKAIMJSCKPJW,O=C(NCC(c1cccs1)[NH+]1CCOCC1)c1ccc(Cl)s1,geom_drugs,True,batch2,-4.684151649475098,0.2099046260118484,4.826648235321045,5.864551067352295,2.1969895362854004,1.0640286207199097,0.872934877872467,0.7238799929618835,0.409090906381607,1.0,1.8702313899993896,0.0,0.0,7.035393238067627,0.0808174833655357,0.0,0.4420457184314728,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.2443967908620834,-4.684151649475098
HDPRCSYTSRPGLU-UHFFFAOYSA-N,HDPRCSYTSRPGLU,CN1CCCC1CCNc1ccc2c(=O)c3ccccc3oc2c1,geom_drugs,True,batch2,-6.418781757354736,0.260170578956604,1.9958584308624268,1.4606815576553345,2.253035068511963,1.0892043113708496,1.0,1.0,0.6666666865348816,1.0,2.0141594409942627,0.0,0.0426451340317726,4.809906959533691,0.4952985346317291,0.0815212279558181,0.8503623008728027,0.0,0.0,9.0,23.0,3.0,3.0,0.0,0.5099669694900513,-6.418781757354736
HDRKLLZZTGGXBO-UHFFFAOYSA-N,HDRKLLZZTGGXBO,O=C(CCC1CCN(Cc2ccccc2O)CC1)NC1CC1,geom_drugs,True,batch2,-6.179706573486328,0.275174081325531,0.7919732928276062,0.982576310634613,2.826811075210572,1.0788817405700684,1.0,1.0,0.6818181872367859,2.0,1.649345636367798,0.0,0.0976667776703834,2.9913387298583984,0.6023985147476196,0.0987356752157211,1.0,1.0,0.892008364200592,10.0,27.0,3.0,3.0,0.0,0.2788653969764709,-6.179706573486328
HDWCVVQXUFELFN-UHFFFAOYSA-O,HDWCVVQXUFELFN,CN(C)c1cc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1,geom_drugs,True,batch2,-6.111807346343994,0.2521915733814239,0.3035836815834045,1.7681301832199097,3.233396530151367,1.0584372282028198,1.0,1.0,0.7083333134651184,0.0,2.386857032775879,0.0,0.0007060968200676,6.110788822174072,0.2531745731830597,0.0117437010630965,0.6482746005058289,0.0,0.0,10.0,20.0,3.0,2.0,0.0,0.1311415433883667,-6.111807346343994
HDXHTMRMDSYHKZ-UHFFFAOYSA-N,HDXHTMRMDSYHKZ,CCOC(=O)c1sc2nc3c(cc2c1N)COC(C(C)C)C3,geom_drugs,True,batch2,-6.324996948242188,0.2437562197446823,2.8618667125701904,4.178334712982178,2.39204216003418,1.024659514427185,1.0,1.0,0.6363636255264282,1.0,2.069446325302124,0.0,0.0002673823037184,7.4267258644104,0.1382113695144653,0.0465428791940212,0.3874519765377044,0.0,0.0,8.0,25.0,2.0,1.0,0.0962666645646095,0.2045366913080215,-6.324996948242188
HDXRFIMXLOBKRF-UHFFFAOYSA-O,HDXRFIMXLOBKRF,Cc1cc2nc(C3CCN(C(=S)[NH2+]CC(C)C)CC3)[nH]c2cc1C,geom_drugs,True,batch2,-6.452220916748047,0.2300493866205215,3.170135259628296,4.2030134201049805,2.913203716278076,1.2113834619522097,1.0,1.0,0.625,2.0,1.9152803421020508,0.0,0.0,7.327919960021973,0.0816636681556701,0.0,0.2382453680038452,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.1230390220880508,-6.452220916748047
HDYCWCBCHFNBTQ-UHFFFAOYSA-N,HDYCWCBCHFNBTQ,S=C(NCCCN1CCOCC1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,-5.918233394622803,0.2711402773857116,2.866560935974121,1.4737733602523804,1.7703007459640503,1.1957275867462158,1.0,1.0,0.5416666865348816,2.0,1.941540002822876,0.0,0.0912557914853096,4.368406772613525,0.9794812202453612,0.1283755600452423,0.9969623684883118,1.0,0.9896159768104552,15.0,24.0,2.0,5.0,0.0,0.150512084364891,-5.918233394622803
HDYWRAMWUIRGAH-UHFFFAOYSA-N,HDYWRAMWUIRGAH,C=CCSc1nc2c(c(-c3ccsc3)c1C#N)CN(C)CC2,geom_drugs,True,batch2,-3.07814621925354,0.2398994117975235,5.169543266296387,5.008638381958008,0.6147251725196838,1.0443871021270752,0.8249964714050293,0.676061749458313,0.3636363744735718,0.0,2.347411632537842,0.0,0.0692583918571472,2.952493667602539,0.0,0.1406544744968414,0.8483572006225586,0.0,0.0,9.0,15.0,2.0,1.0,0.0,0.1215129196643829,-3.07814621925354
HEBNAYZDCNQROW-UHFFFAOYSA-N,HEBNAYZDCNQROW,CC(NCC1COc2ccccc2O1)C1COc2ccccc2O1,geom_drugs,True,batch2,-6.145334720611572,0.2485038936138153,4.342764854431152,5.767690658569336,2.4493954181671143,1.0710537433624268,1.0,0.949233889579773,0.5,1.0,2.053825855255127,0.0,0.0156887397170066,5.374042987823486,0.2131739556789398,0.1022791638970375,0.4484149813652038,0.0,0.0,3.0,20.0,3.0,3.0,0.0,0.1419574916362762,-6.145334720611572
HEBPYSVMBGABRS-UHFFFAOYSA-N,HEBPYSVMBGABRS,COc1ccc(NC(=S)NNC(=O)c2ccco2)c(OC)c1,geom_drugs,True,batch2,-5.749844074249268,0.253545880317688,0.8127094507217407,2.2873151302337646,3.053922653198242,0.977491021156311,1.0,0.8195165395736694,0.6818181872367859,1.0,1.966574549674988,0.0,0.0113711319863796,4.902796745300293,0.2037069052457809,0.0469509847462177,0.7353518605232239,0.0,0.0,5.0,15.0,5.0,2.0,0.2947618961334228,0.2456695437431335,-5.749844074249268
HEEAETKHWXZSSM-UHFFFAOYSA-N,HEEAETKHWXZSSM,COc1ccccc1C1=NNC(=NCc2ccccc2)SC1,geom_drugs,True,batch2,-5.264771461486816,0.2450814098119735,0.728853702545166,2.3554797172546387,3.013987302780152,1.006537675857544,1.0,1.0,0.8636363744735718,1.0,2.0695505142211914,0.0,0.0,2.824625492095948,0.0,0.0,0.362752228975296,0.0,0.0,6.0,22.0,4.0,2.0,0.0,0.0966225638985633,-5.264771461486816
HEHXSQYXUWZJIL-CPNJWEJPSA-N,HEHXSQYXUWZJIL,CCN(CC)c1ccc(/C=N/NC(=O)c2ccccn2)cc1,geom_drugs,True,batch2,-4.554322719573975,0.2533943355083465,0.3554860651493072,1.5339064598083496,3.18991494178772,1.022451639175415,0.998416543006897,0.7935730814933777,0.5454545617103577,0.0,2.2101197242736816,0.0,0.0,3.8423898220062256,0.0,0.0,0.7283981442451477,0.0,0.0,2.0,13.0,3.0,0.0,0.0,0.2163734287023544,-4.554322719573975
HEIAFELOAHACED-UHFFFAOYSA-O,HEIAFELOAHACED,O=C(c1cccs1)N1CC[NH+](CCCc2ccccc2)CC1,geom_drugs,True,batch2,-5.282581329345703,0.2617316842079162,3.22699236869812,2.7666385173797607,0.9170820116996764,1.0771899223327637,1.0,0.949233889579773,0.5909090638160706,0.0,2.2889504432678223,0.0,0.0232507865875959,5.192404270172119,0.1663043051958084,0.1254497021436691,0.2072376459836959,0.0,0.0,9.0,20.0,3.0,2.0,0.0,0.1710076332092285,-5.282581329345703
HEIQUICBMLVKRZ-UHFFFAOYSA-O,HEIQUICBMLVKRZ,CC1C[NH+](CC(O)COc2ccccc2C(C)(C)C)CC(C)O1,geom_drugs,True,batch2,-4.046279430389404,0.2393266558647155,4.670235633850098,5.790736198425293,2.9239978790283203,1.1887311935424805,0.9969452023506165,0.8795408606529236,0.3913043439388275,1.0,2.0137314796447754,0.0,0.0,5.525918006896973,0.0,0.0,0.8323153257369995,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.1383589059114456,-4.046279430389404
HEIRQJHDFYXJON-UHFFFAOYSA-N,HEIRQJHDFYXJON,O=[N+]([O-])c1ccc(N2CCCC2)cc1NCc1ccccc1,geom_drugs,True,batch2,-4.826476573944092,0.2567799389362335,3.645944118499756,4.738552570343018,2.3735451698303223,0.9902508854866028,1.0,1.0,0.5454545617103577,0.0,2.3293914794921875,0.0,0.0,4.323290824890137,0.4356164932250976,0.0,1.0,0.0,0.0,4.0,21.0,2.0,2.0,0.0,0.2531008124351501,-4.826476573944092
HEJYDCLMVPYVQC-UHFFFAOYSA-N,HEJYDCLMVPYVQC,O=C(CCn1c(=O)oc2ccccc21)NCCN1CCOCC1,geom_drugs,True,batch2,-5.858336925506592,0.287313312292099,0.7458055019378662,2.45622992515564,2.885044574737549,1.0430680513381958,1.0,1.0,0.8260869383811951,0.0,2.225260734558105,0.0,0.0772529765963554,2.9334700107574463,0.5896007418632507,0.0786372050642967,1.0,0.0,0.0,5.0,24.0,6.0,4.0,0.2387142926454544,0.1422611325979232,-5.858336925506592
HELCSESNNDZLFM-UHFFFAOYSA-N,HELCSESNNDZLFM,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,geom_drugs,True,batch2,-4.685906887054443,0.2502922117710113,3.747910737991333,2.1731197834014893,1.0386017560958862,1.1420215368270874,1.0,1.0,0.6086956262588501,0.0,2.293507575988769,0.0,0.0,5.094525337219238,0.8573758602142334,0.0,0.2919479310512543,1.0,0.5199436545372009,10.0,27.0,2.0,1.0,0.0,0.0910730212926864,-4.685906887054443
HEMSUNYVNAQAIP-UHFFFAOYSA-N,HEMSUNYVNAQAIP,O=C(NCc1ccccc1)c1cccnc1N1CCOCC1,geom_drugs,True,batch2,-4.784665584564209,0.2568306624889374,3.6769611835479736,4.354427814483643,1.48431396484375,0.9898207783699036,1.0,0.94516521692276,0.5454545617103577,0.0,2.220874309539795,0.0,0.0,4.29300594329834,0.2611897587776184,0.0,1.0,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.3188809156417846,-4.784665584564209
HEMZSSJKQWROBJ-UHFFFAOYSA-N,HEMZSSJKQWROBJ,COc1ccc(C2=NOC(C(=O)NCCN3CCOCC3)C2)cc1,geom_drugs,True,batch2,-5.446611881256104,0.2373037934303283,1.1815526485443115,2.119713068008423,3.23859977722168,1.1040860414505005,1.0,0.9929835200309752,0.625,2.0,2.031221628189087,0.0,0.0146621828898787,5.543969631195068,0.0,0.1158118769526481,0.8470278978347778,0.0,0.0,4.0,18.0,4.0,3.0,0.1180000007152557,0.1923002153635025,-5.446611881256104
HENJOABPYIXRJA-UHFFFAOYSA-N,HENJOABPYIXRJA,O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccco1,geom_drugs,True,batch2,-5.231476306915283,0.2830559611320495,1.642593264579773,2.5874595642089844,3.3196258544921875,1.1130036115646362,1.0,0.9711086750030518,0.5416666865348816,0.0,2.215412855148315,0.0,0.0721755176782608,3.260351657867432,0.2930077314376831,0.1444825381040573,0.6668278574943542,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1161518022418022,-5.231476306915283
HENNNNYYTVSMEH-UHFFFAOYSA-N,HENNNNYYTVSMEH,CC(=O)c1cccc(CN2CCN(CC(C)C)C(CCO)C2)c1,geom_drugs,True,batch2,-6.108851432800293,0.252703309059143,2.7405622005462646,3.437660455703736,1.6031734943389893,1.176917552947998,1.0,1.0,0.6521739363670349,1.0,1.8268404006958008,0.0,0.0279569141566753,4.519872188568115,0.1709213703870773,0.0864293500781059,0.2477051764726638,0.0,0.0,7.0,27.0,2.0,1.0,0.0,0.1127977296710014,-6.108851432800293
HEOAYOJFWWSGBM-UHFFFAOYSA-O,HEOAYOJFWWSGBM,c1ccc(-c2ccccc2OCCC[NH+]2CCCCCC2)cc1,geom_drugs,True,batch2,-4.532160758972168,0.2780394256114959,4.525656700134277,3.454452991485596,-0.1763710379600525,1.1375197172164917,0.9491869807243348,0.8932783007621765,0.47826087474823,0.0,2.149308681488037,0.0,0.0898158550262451,4.206356525421143,0.8131400346755981,0.1156941354274749,1.0,0.0,0.0,11.0,16.0,1.0,2.0,0.0,0.174570545554161,-4.532160758972168
HEPTVPLZGLYIDF-UHFFFAOYSA-N,HEPTVPLZGLYIDF,O=C(CNC(=S)NC(=O)c1ccccc1Br)c1ccccc1,geom_drugs,True,batch2,-5.890399932861328,0.244340494275093,2.116161823272705,2.849821090698242,1.778562307357788,1.0151684284210205,1.0,0.9962564706802368,0.7272727489471436,1.0,2.0595080852508545,0.0,0.0,1.336793065071106,0.656315803527832,0.0,1.0,0.0,0.0,3.0,17.0,4.0,1.0,0.0,0.3083782792091369,-5.890399932861328
HERJJANLULEEHY-UHFFFAOYSA-N,HERJJANLULEEHY,CCCCn1c(O)c(C(C)=NCCN2CCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch2,-6.781706809997559,0.263908326625824,0.2877943217754364,1.4938971996307373,3.339876413345337,1.1696630716323853,1.0,0.9970521926879884,0.7083333134651184,0.0,2.122117519378662,0.0,0.0305793415755033,2.135247707366944,0.0,0.0811984464526176,0.5918274521827698,0.0,0.0,14.0,19.0,7.0,2.0,0.5115000009536743,0.1357664912939071,-6.781706809997559
HEULRMMFXLYWJT-UHFFFAOYSA-N,HEULRMMFXLYWJT,Cc1ccc(NC(=S)C2=C(O)c3ccccc3N(C)S2(=O)=O)cc1,geom_drugs,True,batch2,-4.815733909606934,0.2280403226613998,4.786171913146973,5.156670093536377,1.593721866607666,1.073691725730896,0.946696639060974,0.7716982960700989,0.4166666567325592,1.0,2.065649032592773,0.0,0.0,7.528891563415527,0.0,0.0,0.2489989548921585,0.0,0.0,4.0,15.0,1.0,1.0,0.0321333333849906,0.1957491934299469,-4.815733909606934
HEUQRPLODPGAAR-UHFFFAOYSA-N,HEUQRPLODPGAAR,O=S(=O)(NC1CCCCC1NCc1ccco1)c1ccc(Cl)cc1,geom_drugs,True,batch2,-4.132333278656006,0.25794717669487,4.87492036819458,5.343624114990234,2.190943956375122,1.140157699584961,1.0,0.8495286703109741,0.4166666567325592,1.0,2.0518627166748047,0.0,0.0392035022377967,4.228031158447266,0.0,0.1021176278591156,0.4147059023380279,0.0,0.0,3.0,18.0,2.0,2.0,0.0755999982357025,0.1692287921905517,-4.132333278656006
HFAFFKANHPJHCW-UHFFFAOYSA-N,HFAFFKANHPJHCW,O=[N+]([O-])c1ccc(C2NS(=O)(=O)N=C3CCCCCN32)cc1,geom_drugs,True,batch2,-4.875437736511231,0.3063079714775085,4.569174766540527,5.570840835571289,2.3160645961761475,0.9583656191825868,1.0,0.8017104268074036,0.5,1.0,1.729074478149414,0.0,0.1217427253723144,4.369109630584717,0.447108507156372,0.1713339239358902,1.0,0.0,0.0,2.0,18.0,3.0,1.0,0.2806875109672546,0.1791549324989318,-4.875437736511231
HFAWBSXRZUDLSR-UHFFFAOYSA-N,HFAWBSXRZUDLSR,Cc1cc(C)c2[nH]c(C)c(CN3CCCCCC3)c(=O)c2c1,geom_drugs,True,batch2,-6.487430095672607,0.2627359926700592,0.5107746720314026,1.4248017072677612,3.2695837020874023,1.0755841732025146,1.0,1.0,0.8181818127632141,0.0,2.163858652114868,0.0,0.0253850892186164,3.79669189453125,0.0,0.055496472865343,0.8640225529670715,0.0,0.0,3.0,27.0,3.0,1.0,0.0,0.3510996103286743,-6.487430095672607
HFECGJUKVOVOJL-XSFVSMFZSA-N,HFECGJUKVOVOJL,CCN(CC)c1ccc(C(=O)N/N=C(\C)c2ccc(O)cc2)cc1,geom_drugs,True,batch2,-4.082720756530762,0.2315759509801864,4.745224952697754,3.961069107055664,3.1370460987091064,1.127541184425354,0.92465478181839,0.7198113203048706,0.4583333432674408,0.0,2.250550031661988,0.0,0.0,3.812603950500488,0.344352662563324,0.0,0.1495542675256729,1.0,0.4603410065174103,4.0,13.0,3.0,2.0,0.0493000000715255,0.182247906923294,-4.082720756530762
HFEKSIAWANDSHK-UHFFFAOYSA-N,HFEKSIAWANDSHK,CCNc1nc(SCCOc2ccccc2)nc(N(C)C)n1,geom_drugs,True,batch2,-5.198637008666992,0.2420684099197387,2.0298104286193848,3.420363664627075,2.373844623565674,1.0535627603530884,1.0,0.9711086750030518,0.7272727489471436,1.0,1.843447208404541,0.0,0.0,5.515588760375977,0.2715134918689728,0.0,0.7814123630523682,0.0,0.0,5.0,19.0,5.0,2.0,0.044027779251337,0.2097178995609283,-5.198637008666992
HFEQTENZBXONEC-UHFFFAOYSA-N,HFEQTENZBXONEC,CCCN(CCC)CC(O)Cn1c2ccccc2c2ccccc21,geom_drugs,True,batch2,-5.116689682006836,0.2645669877529144,4.649521827697754,4.606613636016846,0.7093333005905151,1.1792974472045898,1.0,1.0,0.4583333432674408,0.0,2.1017000675201416,0.0,0.0321146063506603,2.60118055343628,0.0,0.0702530890703201,1.0,0.0,0.0,8.0,27.0,2.0,1.0,0.0,0.1579717248678207,-5.116689682006836
HFGGCZHJOIVDRT-GDNBJRDFSA-N,HFGGCZHJOIVDRT,N#Cc1ccc(/C=C2\NC(=S)N(CCCn3ccnc3)C2=O)cc1,geom_drugs,True,batch2,-5.737666130065918,0.275062084197998,3.936045646667481,2.816516160964966,1.169053077697754,1.059268832206726,0.942507803440094,0.7935730814933777,0.4583333432674408,2.0,1.969923734664917,0.0,0.1279839873313903,4.490931034088135,0.5766801238059998,0.1941305249929428,1.0,1.0,0.997838258743286,7.0,14.0,2.0,1.0,0.0775000005960464,0.1258890628814697,-5.737666130065918
HGMHOFLXGOOWRI-UHFFFAOYSA-N,HGMHOFLXGOOWRI,CCC1CCCCN1CC(=O)c1c(C)[nH]c2cc(C)ccc12,geom_drugs,True,batch2,-6.071239471435547,0.2912521958351135,0.3789404034614563,1.8596830368041992,3.150848627090454,1.0796558856964111,1.0,1.0,0.8636363744735718,1.0,2.08555006980896,0.0,0.1112181842327117,2.3021016120910645,0.7919919490814209,0.1360536515712738,1.0,0.0,0.0,9.0,29.0,3.0,2.0,0.0,0.1778345555067062,-6.071239471435547
HGMIYBAZNFHVQE-UHFFFAOYSA-N,HGMIYBAZNFHVQE,CCOc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1F,geom_drugs,True,batch2,-4.468716144561768,0.281922698020935,0.603308916091919,2.242560148239136,3.103863477706909,1.097347617149353,1.0,1.0,0.695652186870575,1.0,1.9806129932403564,0.0,0.0913393497467041,4.264805316925049,0.3251042664051056,0.1212717965245246,0.4716585576534271,0.0,0.0,7.0,21.0,4.0,1.0,0.0874444469809532,0.1318334192037582,-4.468716144561768
HICDIXCPXTXYDT-UHFFFAOYSA-N,HICDIXCPXTXYDT,FC(F)(F)c1ccccc1NC(=S)NN=C1CCCCCC1,geom_drugs,True,batch2,-5.395628929138184,0.245442733168602,4.2333807945251465,3.949329614639282,0.9937105178833008,1.0043010711669922,1.0,0.9014156460762024,0.5,1.0,1.823877096176148,0.0,0.0003385963209439,6.96755313873291,0.4449996948242187,0.0117713380604982,0.7457629442214966,0.0,0.0,7.0,20.0,3.0,1.0,0.0,0.1560879647731781,-5.395628929138184
HICUZMVGUXLIAN-UHFFFAOYSA-N,HICUZMVGUXLIAN,CCCN1C2CCCC1CC(NC(=O)c1cccc([N+](=O)[O-])c1)C2,geom_drugs,True,batch2,-5.732804775238037,0.2797726392745971,1.005025029182434,2.3604440689086914,2.6320443153381348,1.126422882080078,1.0,1.0,0.625,1.0,2.0952930450439453,0.0,0.0874432325363159,3.4441213607788086,0.6727982759475708,0.0887557864189148,1.0,0.0,0.0,7.0,24.0,3.0,2.0,0.1289999932050705,0.1671614199876785,-5.732804775238037
HIEOLCFWYJVLFW-UHFFFAOYSA-N,HIEOLCFWYJVLFW,CC(C)c1ccc(NC2CCCN(C(=O)CC3CCCC3)C2)cc1,geom_drugs,True,batch2,-6.029980659484863,0.2400398105382919,3.640468120574951,4.549185276031494,3.2488393783569336,1.219268798828125,1.0,1.0,0.5833333134651184,1.0,1.9115945100784304,0.0,0.0,2.6931703090667725,0.0,0.0,0.5970534682273865,0.0,0.0,8.0,32.0,2.0,1.0,0.0,0.2835548818111419,-6.029980659484863
HIFUXKJUQAFAJU-UHFFFAOYSA-O,HIFUXKJUQAFAJU,Cc1ccc(CN2CC[NH+](Cc3ccccc3F)CC2)cc1,geom_drugs,True,batch2,-5.670143127441406,0.2899312078952789,2.804128170013428,1.56318461894989,1.692074179649353,1.0552544593811035,1.0,1.0,0.6363636255264282,0.0,2.2296037673950195,0.0,0.0842939168214798,4.51219367980957,0.36258465051651,0.1296414732933044,0.4960194826126098,0.0,0.0,8.0,25.0,2.0,1.0,0.0,0.1068154573440551,-5.670143127441406
HIGCHVZJHGVARA-XNTDXEJSSA-N,HIGCHVZJHGVARA,C/C(CCC(C)C)=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-],geom_drugs,True,batch2,-5.193755149841309,0.2328252792358398,0.9844195246696472,1.154223918914795,3.057389974594116,1.037820816040039,1.0,0.7935730814933777,0.7727272510528564,2.0,2.0088706016540527,0.0,0.0,2.492849826812744,0.0,0.0,0.5316596627235413,0.0,0.0,14.0,13.0,7.0,0.0,0.9871458411216736,0.1927264630794525,-5.193755149841309
HIGMQFBAGGGECD-UHFFFAOYSA-O,HIGMQFBAGGGECD,CC[NH+](CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,geom_drugs,True,batch2,-4.264606952667236,0.2646764516830444,3.3615505695343018,4.278395652770996,1.851922869682312,1.125677466392517,1.0,1.0,0.5833333134651184,0.0,2.2497692108154297,0.0,0.0316573642194271,2.199449300765991,0.0,0.0813201144337654,0.5239425897598267,0.0,0.0,11.0,26.0,3.0,2.0,0.0,0.1720287203788757,-4.264606952667236
HIHLYOHDJQCISQ-UHFFFAOYSA-N,HIHLYOHDJQCISQ,C=CCNC(=S)/C(=C(/[O-])c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1,geom_drugs,True,batch2,-5.70395040512085,0.2037127017974853,4.739709377288818,5.358710289001465,1.722877860069275,1.0712831020355225,0.8891026377677917,0.7457547783851624,0.4166666567325592,2.0,1.7061898708343506,0.0,0.0,4.49205493927002,0.0369859673082828,0.0,0.4574026465415954,0.0,0.0,4.0,14.0,2.0,1.0,0.1228333339095115,0.254866749048233,-5.70395040512085
HIHQXJPAYXNYGV-UHFFFAOYSA-N,HIHQXJPAYXNYGV,CCSc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c(C)o1,geom_drugs,True,batch2,-4.1859660148620605,0.2106418013572693,4.734403610229492,3.9435784816741934,0.305113673210144,0.9902795553207396,0.8154609799385071,0.6719930768013,0.409090906381607,0.0,2.33280611038208,0.0,0.0,6.14043664932251,0.6650030016899109,0.0,0.5240786671638489,0.0,0.0,5.0,13.0,1.0,2.0,0.1134999990463256,0.1442865282297134,-4.1859660148620605
HITPZRKXMGJIPL-MDZDMXLPSA-N,HITPZRKXMGJIPL,CN(C)c1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,geom_drugs,True,batch2,-4.890115261077881,0.244655430316925,3.7168948650360094,2.655192375183105,0.4456744194030761,1.0113548040390017,1.0,0.9232904314994812,0.5454545617103577,1.0,2.0166690349578857,0.0,0.0,4.810384273529053,0.5848628878593445,0.0,0.7699726223945618,0.0,0.0,10.0,19.0,3.0,3.0,0.0,0.177784115076065,-4.890115261077881
HITUVXZYKUKEPQ-UHFFFAOYSA-N,HITUVXZYKUKEPQ,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NN1CCCCCC1,geom_drugs,True,batch2,-4.841224670410156,0.2404175549745559,4.017350673675537,4.589347362518311,1.9500659704208367,1.126996397972107,1.0,1.0,0.5,1.0,2.0765814781188965,0.0,0.0,4.048656463623047,0.3665484488010406,0.0,0.2506918311119079,0.0,0.0,8.0,22.0,3.0,0.0,0.0,0.2005072981119156,-4.841224670410156
HIWZFNBWDQSGOQ-UHFFFAOYSA-O,HIWZFNBWDQSGOQ,CC[NH+](CC)CCOC(=O)c1c(C)oc2ccc(OC)cc12,geom_drugs,True,batch2,-5.687251567840576,0.269452840089798,0.3092553615570068,1.9992648363113403,3.2050509452819824,1.0559139251708984,1.0,1.0,0.8181818127632141,0.0,2.295576572418213,0.0,0.0388453751802444,1.5133676528930664,0.6255581974983215,0.0791046172380447,1.0,0.0,0.0,9.0,23.0,4.0,4.0,0.0,0.1417904794216156,-5.687251567840576
HIXBRALZYPDXBM-UHFFFAOYSA-N,HIXBRALZYPDXBM,OCC1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1,geom_drugs,True,batch2,-5.724922180175781,0.2302956581115722,1.5768442153930664,2.487797498703003,3.2610185146331787,1.1415340900421145,1.0,0.8932783007621765,0.5416666865348816,2.0,1.8745309114456177,0.0,0.0,6.643937587738037,0.2874528169631958,0.0,1.0,0.0,0.0,7.0,16.0,2.0,3.0,0.0,0.1867697685956955,-5.724922180175781
HIXITYNFFXCAKX-UHFFFAOYSA-N,HIXITYNFFXCAKX,COc1ccc(C(O)(CCN2CCOCC2)c2ccccc2)cc1,geom_drugs,True,batch2,-5.262285709381104,0.2419695407152176,3.902366876602173,4.732249736785889,1.7574928998947144,1.1341935396194458,1.0,1.0,0.5416666865348816,1.0,1.8164448738098145,0.0,0.0035937246866524,6.473949909210205,0.2222566604614257,0.104796826839447,0.147370770573616,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.1012762114405632,-5.262285709381104
HIXMLAOMOWYBAW-UHFFFAOYSA-N,HIXMLAOMOWYBAW,O=C(NC(C(=O)c1ccccc1)N1CCCCC1)c1ccccc1,geom_drugs,True,batch2,-4.975265979766846,0.231399118900299,4.595048427581787,5.425641059875488,1.765694499015808,1.10554838180542,0.962864339351654,0.8454599976539612,0.4583333432674408,1.0,2.04722547531128,0.0,0.0,7.435738563537598,0.039506260305643,0.0,0.5882056355476379,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.3010145425796509,-4.975265979766846
HIYNHSYASMYYPP-UHFFFAOYSA-N,HIYNHSYASMYYPP,CCCCn1nnnc1NCc1ccc(N2CCCC2)cc1,geom_drugs,True,batch2,-5.438261032104492,0.2420852035284042,2.339503049850464,1.3129451274871826,1.7717889547348022,1.0531612634658811,1.0,1.0,0.6363636255264282,1.0,2.0090789794921875,0.0,0.0,4.560133934020996,0.6283125877380371,0.0,0.7143660187721252,0.0,0.0,13.0,24.0,2.0,2.0,0.0,0.1930940449237823,-5.438261032104492
HIZKBVJHZSOTLT-UHFFFAOYSA-N,HIZKBVJHZSOTLT,O=C(NN1CCOCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,geom_drugs,True,batch2,-6.324920177459717,0.2404530793428421,3.172367572784424,1.9985265731811523,2.357123374938965,1.1234982013702393,1.0,1.0,0.625,1.0,1.8653852939605715,0.0,0.0,4.591764450073242,0.786858081817627,0.0,0.4846375286579132,1.0,0.2664989233016968,9.0,24.0,3.0,0.0,0.1353571414947509,0.2252735346555709,-6.324920177459717
HIZMHZJVBVKXFK-UHFFFAOYSA-N,HIZMHZJVBVKXFK,Nc1c(C(=O)NCC2CCCO2)sc(=S)n1-c1ccccc1,geom_drugs,True,batch2,-5.433213233947754,0.2438580691814422,2.8976428508758545,3.954583168029785,2.3095896244049072,1.021505355834961,1.0,0.8973469734191895,0.6818181872367859,1.0,1.960915327072144,0.0,0.0,3.502243757247925,0.0,0.0,0.5638139843940735,0.0,0.0,7.0,18.0,5.0,3.0,0.1546666622161865,0.2423616796731948,-5.433213233947754
HJCHWUNTOVHOFC-UHFFFAOYSA-N,HJCHWUNTOVHOFC,Cc1cc(C)c(NC(=O)CCCN2CCN(C)CC2)c(C)c1,geom_drugs,True,batch2,-4.876103401184082,0.2763719260692596,0.8672236204147339,2.3117802143096924,3.247107744216919,1.122580647468567,1.0,1.0,0.5909090638160706,0.0,2.299304485321045,0.0,0.0575757324695587,5.100594520568848,0.5930748581886292,0.1420481204986572,0.0272303260862827,0.0,0.0,8.0,25.0,3.0,1.0,0.0,0.1333760470151901,-4.876103401184082
HJEJFNWWUNIBLV-HMMYKYKNSA-N,HJEJFNWWUNIBLV,C/C(=N\NC(=O)c1ccccc1)c1ccc(N2CCOCC2)cc1,geom_drugs,True,batch2,-5.380830764770508,0.2508957684040069,2.9338912963867188,1.7874910831451416,1.191502332687378,1.09333336353302,1.0,1.0,0.5833333134651184,0.0,2.392266273498535,0.0,0.0,6.097537040710449,0.7846101522445679,0.0,0.1682817786931991,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.1382863968610763,-5.380830764770508
HJFXLLDTHKAWLC-UHFFFAOYSA-N,HJFXLLDTHKAWLC,CCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1,geom_drugs,True,batch2,-4.873861789703369,0.272337257862091,0.8436660766601562,2.324696779251098,2.794309377670288,1.015426516532898,1.0,0.9929835200309752,0.6521739363670349,0.0,2.1244804859161377,0.0,0.0400386676192283,2.368284225463867,0.6425336599349976,0.0475976578891277,0.7500964403152466,0.0,0.0,7.0,18.0,4.0,2.0,0.3272380828857422,0.1274567544460296,-4.873861789703369
HJGDEHOGKDNHRY-UHFFFAOYSA-N,HJGDEHOGKDNHRY,CN1C(=O)CC(N2CCC(C(N)=O)(N3CCCCC3)CC2)C1=O,geom_drugs,True,batch2,-6.901155948638916,0.2658436596393585,2.2890219688415527,3.430903434753418,2.062357187271118,1.0915555953979492,1.0,1.0,0.6521739363670349,1.0,1.8643840551376345,0.0,0.0553607568144798,4.066527843475342,0.5028278231620789,0.0667923539876937,0.8573535680770874,0.0,0.0,7.0,23.0,5.0,2.0,0.3208333253860473,0.0935985520482063,-6.901155948638916
HJHREIVXNSLCQG-UHFFFAOYSA-N,HJHREIVXNSLCQG,CCOc1ccc2[nH]c(C)c(CN3CCN(CC)CC3)c(=O)c2c1,geom_drugs,True,batch2,-6.292288303375244,0.2959858775138855,0.9930016398429872,2.018383502960205,3.210033416748047,1.1552975177764893,1.0,1.0,0.7083333134651184,0.0,2.113325595855713,0.0,0.1017210930585861,4.218451976776123,0.6158035397529602,0.1318342983722686,0.3278135359287262,0.0,0.0,15.0,27.0,4.0,2.0,0.0,0.1570866703987121,-6.292288303375244
HJIPNYHJZRQCIQ-UHFFFAOYSA-N,HJIPNYHJZRQCIQ,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2(C)C)cc1,geom_drugs,True,batch2,-5.687126159667969,0.2410541921854019,0.9784565567970276,1.7496144771575928,2.9158356189727783,1.085849404335022,1.0,1.0,0.7916666865348816,1.0,2.09309720993042,0.0,0.0,3.263742685317993,0.0,0.0,0.1717555820941925,0.0,0.0,7.0,19.0,6.0,1.0,0.3084999918937683,0.3225675821304321,-5.687126159667969
HJKCPMKJPILODA-UHFFFAOYSA-N,HJKCPMKJPILODA,CCC1C(=O)NCCN1Cc1nc(-c2ccc(C)s2)oc1C,geom_drugs,True,batch2,-5.410904407501221,0.2854086458683014,3.475348234176636,2.184803009033203,0.7696624994277954,1.0458494424819946,1.0,0.8714034557342529,0.5454545617103577,2.0,1.965664267539978,0.0,0.1177676916122436,3.770887136459351,0.8655790686607361,0.1277649253606796,0.8676277995109558,0.0,0.0,6.0,16.0,2.0,3.0,0.0,0.1226351112127304,-5.410904407501221
HJKVKJIUEPNLHI-UHFFFAOYSA-N,HJKVKJIUEPNLHI,CC(C)CC1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,geom_drugs,True,batch2,-5.510765552520752,0.2470160126686096,4.600217342376709,4.189002513885498,0.5200461745262146,0.9882724285125732,1.0,0.9192217588424684,0.5,1.0,1.898022413253784,0.0,0.0,5.48878812789917,0.4192945063114166,0.0,0.4860823452472687,0.0,0.0,3.0,17.0,1.0,0.0,0.0923999994993209,0.1561228036880493,-5.510765552520752
HJLKJTHYIKXTNX-UHFFFAOYSA-N,HJLKJTHYIKXTNX,O=[N+]([O-])c1cccc(S(=O)(=O)NCCCN2CCOCC2)c1,geom_drugs,True,batch2,-4.988134384155273,0.2646130621433258,0.9265460968017578,1.528908371925354,3.042020559310913,1.016573429107666,1.0,0.8973469734191895,0.6363636255264282,0.0,2.3004510402679443,0.0,0.0230751801282167,5.052993297576904,0.2739557325839996,0.1088859364390373,1.0,0.0,0.0,3.0,18.0,4.0,1.0,0.348166674375534,0.154909536242485,-4.988134384155273
HJLQDQMWVYCMCF-UHFFFAOYSA-N,HJLQDQMWVYCMCF,N#CC1=C(N)OC2=C(C(=O)CCC2)C1CCc1ccccc1,geom_drugs,True,batch2,-5.567467212677002,0.2468035668134689,3.596151828765869,4.160309791564941,1.519917130470276,0.990050196647644,1.0,1.0,0.5909090638160706,1.0,1.830464482307434,0.0,0.0,4.86438512802124,0.0,0.0,0.4315684735774994,0.0,0.0,7.0,20.0,2.0,2.0,0.1342500001192093,0.2673013508319855,-5.567467212677002
HJMCTKUDSUZMQO-UHFFFAOYSA-N,HJMCTKUDSUZMQO,Cc1cccc(C)c1NC(=O)CC(NCc1ccco1)C(=O)O,geom_drugs,True,batch2,-5.111032009124756,0.2462947964668274,4.275064945220947,3.853915452957153,0.653791069984436,1.0468816757202148,1.0,0.8973469734191895,0.47826087474823,2.0,1.8997918367385864,0.0,0.0309567358344793,5.670589447021484,0.3785155415534973,0.1423862427473068,0.3469728827476501,0.0,0.0,7.0,17.0,2.0,3.0,0.1753888875246048,0.2009414136409759,-5.111032009124756
HJOOBEFXFAZJNR-UHFFFAOYSA-N,HJOOBEFXFAZJNR,CN(Cc1nc(Cc2cccc(F)c2)no1)CC1CCOCC1,geom_drugs,True,batch2,-5.13452672958374,0.3129716515541076,1.2639626264572144,1.829318165779113,3.3126113414764404,1.0627096891403198,1.0,1.0,0.6521739363670349,0.0,2.189768075942993,0.0,0.1361216157674789,2.943882465362549,0.5980010032653809,0.1383722722530365,0.7887091636657715,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.116795390844345,-5.13452672958374
HJQHTLAEPSKXQJ-UHFFFAOYSA-N,HJQHTLAEPSKXQJ,O=C(O)C(Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],geom_drugs,True,batch2,-5.391528606414795,0.2461180686950683,0.5723989605903625,2.010481595993042,3.1233222484588623,0.996129035949707,1.0,1.0,0.9583333134651184,1.0,1.8438009023666384,0.0,0.0,2.1639020442962646,0.9698309302330016,0.0,1.0,0.0,0.0,12.0,26.0,8.0,2.0,1.0,0.4857394695281982,-5.391528606414795
HJRRHPQXXWIXOM-UHFFFAOYSA-N,HJRRHPQXXWIXOM,N=C1c2ccccc2CN1NC(=O)CC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,-5.620518207550049,0.3167566955089569,2.69527530670166,3.414372682571411,1.9503651857376096,1.1051756143569946,1.0,1.0,0.625,0.0,2.1229755878448486,0.0,0.1468176394701004,2.379339694976806,0.759699821472168,0.1737403720617294,1.0,0.0,0.0,8.0,19.0,4.0,0.0,0.0,0.1336860358715057,-5.620518207550049
HJRXUPVKRJWYPO-UHFFFAOYSA-N,HJRXUPVKRJWYPO,CCN1CCCC1Cn1cnc2c([nH]c3cc(OC)ccc32)c1=O,geom_drugs,True,batch2,-7.714179515838623,0.3036067485809326,0.7621040344238281,2.236682415008545,3.1090686321258545,1.079627275466919,1.0,1.0,0.6666666865348816,0.0,2.1094586849212646,0.0,0.1164488866925239,4.156752586364746,0.5302329659461975,0.1463932245969772,0.2219768166542053,0.0,0.0,7.0,21.0,5.0,2.0,0.0437499992549419,0.1384893059730529,-7.714179515838623
HJSCLBBTNDGTOZ-QPJJXVBHSA-N,HJSCLBBTNDGTOZ,Cc1ccnc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1,geom_drugs,True,batch2,-5.10468053817749,0.2435907870531082,4.809317111968994,4.238708019256592,1.0907442569732666,1.0118995904922483,0.9959261417388916,0.6719930768013,0.5,1.0,1.8345272541046145,0.0,0.0,5.605602741241455,0.4642468392848968,0.0,0.3917394280433655,0.0,0.0,7.0,13.0,3.0,1.0,0.0,0.2988364100456238,-5.10468053817749
HJSKHLNCDVQKAX-UHFFFAOYSA-N,HJSKHLNCDVQKAX,COc1ccccc1NC(=S)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,-5.894555568695068,0.2577590942382812,1.963821053504944,3.4196488857269287,2.342848539352417,0.982394278049469,1.0,0.9192217588424684,0.6818181872367859,0.0,2.182605504989624,0.0,0.0,3.242828369140625,0.6561020016670227,0.0,0.3027147054672241,0.0,0.0,4.0,17.0,4.0,4.0,0.0,0.2787804007530212,-5.894555568695068
HJUSYPHCYYEJDP-UHFFFAOYSA-N,HJUSYPHCYYEJDP,COCCN(C(=S)Nc1cc(C)ccc1C)C(C)c1cccnc1,geom_drugs,True,batch2,-4.406281471252441,0.2297991961240768,5.266395092010498,4.494673728942871,-0.4857070446014404,1.1895053386688232,0.9588425755500792,0.8973469734191895,0.4166666567325592,1.0,1.9558684825897217,0.0,0.0,4.982571125030518,0.4105783700942993,0.0,0.2214957773685455,0.0,0.0,9.0,17.0,1.0,3.0,0.0,0.1890190094709396,-4.406281471252441
HJUUUGDRRUIJBR-CPNJWEJPSA-N,HJUUUGDRRUIJBR,CCCCCC1CC1C(=O)N/N=C/c1ccc(N(C)C)cc1,geom_drugs,True,batch2,-4.562765598297119,0.2405657619237899,1.894404053688049,3.135809421539306,2.270259618759156,1.113863825798035,1.0,0.8454599976539612,0.5909090638160706,1.0,1.8536866903305047,0.0,0.0,4.433526992797852,0.4147761464118957,0.0,0.2546401023864746,0.0,0.0,6.0,16.0,4.0,1.0,0.0,0.139584943652153,-4.562765598297119
HJWKHHJSEVMOKI-UHFFFAOYSA-N,HJWKHHJSEVMOKI,CC(=O)NN1C(=O)c2ccccc2NC1c1ccc(N(C)C)cc1,geom_drugs,True,batch2,-6.674108028411865,0.2413628697395324,3.6803035736083984,4.521955490112305,1.865390658378601,1.0738064050674438,1.0,0.949233889579773,0.4583333432674408,1.0,1.844738841056824,0.0,0.0,6.498991966247559,0.1018408611416816,0.0,0.6690739989280701,0.0,0.0,7.0,20.0,2.0,2.0,0.0260000005364418,0.2163414657115936,-6.674108028411865
HJXLUSSJVGFKAU-UHFFFAOYSA-N,HJXLUSSJVGFKAU,Cc1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)n(C)n1,geom_drugs,True,batch2,-5.747071743011475,0.2720782458782196,3.984229803085327,2.8563039302825928,0.0915936306118965,1.1440860033035278,1.0,0.9849061965942384,0.4583333432674408,1.0,1.90082323551178,0.0,0.0706671699881553,3.305934429168701,0.2354044914245605,0.1417314261198043,0.8467828035354614,0.0,0.0,5.0,19.0,1.0,2.0,0.0,0.1578670293092727,-5.747071743011475
HJXOFAKZYDRKCL-UHFFFAOYSA-N,HJXOFAKZYDRKCL,O=C(NC1CC2CCCC(C1)N2C(=S)Nc1ccccc1)C1CC1,geom_drugs,True,batch2,-5.736278533935547,0.2401997298002243,1.2224003076553345,2.2929718494415283,3.113502025604248,1.1575913429260254,1.0,1.0,0.75,1.0,1.9314430952072144,0.0,0.0,2.705369472503662,0.6120063662528992,0.0,0.2646008431911468,0.0,0.0,11.0,28.0,4.0,3.0,0.0,0.3879790008068084,-5.736278533935547
HJYZZLGIVFRMBI-UHFFFAOYSA-O,HJYZZLGIVFRMBI,Cc1cccc2cc(C#N)c(SCC[NH+]3CCCCC3)nc12,geom_drugs,True,batch2,-5.6244988441467285,0.252461314201355,3.723662853240967,5.0475687980651855,2.425337791442871,1.0672115087509155,1.0,1.0,0.5909090638160706,0.0,2.2227425575256348,0.0,0.0019931208807975,6.97276782989502,0.0,0.1399511098861694,0.4297861158847809,0.0,0.0,4.0,19.0,1.0,0.0,0.0,0.1566374599933624,-5.6244988441467285
HJZGPTVNPWCNHA-UHFFFAOYSA-N,HJZGPTVNPWCNHA,CC(C)N1CCC(NC(=O)Nc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,-5.368025302886963,0.2655391097068786,2.1132571697235107,3.095879316329956,3.126736879348755,1.0266666412353516,1.0,1.0,0.6363636255264282,0.0,2.217578411102295,0.0,0.0267526097595691,1.193089485168457,0.9608991146087646,0.0732262805104255,1.0,0.0,0.0,8.0,23.0,4.0,2.0,0.0314444452524185,0.1544217467308044,-5.368025302886963
HKCHGIXSRUTEDU-UHFFFAOYSA-N,HKCHGIXSRUTEDU,O=C(c1ccc(NC(=S)NCc2ccco2)cc1)N1CCCCC1,geom_drugs,True,batch2,-6.064983367919922,0.2505149841308594,3.1787405014038086,4.506186008453369,3.06548285484314,1.1179641485214231,1.0,1.0,0.5833333134651184,0.0,2.2846641540527344,0.0,0.0,2.280884027481079,0.0,0.0,0.3256918489933014,0.0,0.0,6.0,26.0,2.0,1.0,0.0,0.2673448622226715,-6.064983367919922
HKFMACJXWOCHAM-UHFFFAOYSA-N,HKFMACJXWOCHAM,CC(C)CC(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch2,-3.702385425567627,0.2422298341989517,4.925285339355469,4.178852081298828,-0.2079208642244339,1.1798709630966189,0.9684644341468812,0.676061749458313,0.4166666567325592,0.0,2.189716100692749,0.0,0.0,3.5829663276672363,0.3003040552139282,0.0,0.8265109062194824,0.0,0.0,11.0,15.0,3.0,2.0,0.0,0.3303819894790649,-3.702385425567627
HKFOBKHXPHNEOD-UHFFFAOYSA-N,HKFOBKHXPHNEOD,Cc1cc(C)cc(NCc2cc3c(cc2[N+](=O)[O-])OCO3)c1,geom_drugs,True,batch2,-5.248961448669434,0.2331137359142303,4.290535926818848,2.982835054397583,1.1550277471542358,0.9540358185768129,0.9230896234512328,0.6938678622245789,0.5454545617103577,1.0,1.9390937089920044,0.0,0.0,2.588896036148072,0.669015645980835,0.0,0.6230279207229614,0.0,0.0,6.0,12.0,4.0,3.0,0.1514444500207901,0.1724226921796798,-5.248961448669434
HKFVGXGSQFZZDY-UHFFFAOYSA-N,HKFVGXGSQFZZDY,NS(=O)(=O)c1ccc(CCNc2ccccc2[N+](=O)[O-])cc1,geom_drugs,True,batch2,-6.234652996063232,0.2391553670167923,1.4813822507858276,3.012760162353516,2.5326292514801025,0.972530484199524,1.0,0.9711086750030518,0.6363636255264282,2.0,1.9890446662902832,0.0,0.0,5.708930492401123,0.3709577918052673,0.0,0.7222816944122314,1.0,0.9820988774299622,6.0,19.0,3.0,1.0,0.3952142894268036,0.1635923236608505,-6.234652996063232
HKGIWXJLRXGZLY-UHFFFAOYSA-N,HKGIWXJLRXGZLY,Cc1c(C(=O)NC(=S)Nc2cccnc2)cccc1[N+](=O)[O-],geom_drugs,True,batch2,-4.491430759429932,0.2640139758586883,1.3021609783172607,2.7951769828796387,2.634591817855835,0.9458637833595276,1.0,0.9929835200309752,0.6818181872367859,0.0,2.2596025466918945,0.0,0.0,5.738019943237305,0.2849037647247314,0.0,0.6321105360984802,0.0,0.0,1.0,17.0,3.0,2.0,0.2654285728931427,0.2121750265359878,-4.491430759429932
HKJRMOGVNNTONV-UHFFFAOYSA-N,HKJRMOGVNNTONV,COc1cccc(NC(=O)CN2CCc3ccccc3C2)c1,geom_drugs,True,batch2,-4.572067737579346,0.2551236748695373,1.6895350217819214,2.8814167976379395,2.771434783935547,1.006078839302063,1.0,0.9970521926879884,0.6363636255264282,0.0,2.1855924129486084,0.0,0.0,3.338896989822388,0.0,0.0,0.5541941523551941,0.0,0.0,3.0,20.0,4.0,2.0,0.0,0.120707519352436,-4.572067737579346
HKKJZAZBBRQYEK-UHFFFAOYSA-N,HKKJZAZBBRQYEK,Cc1c(Cl)cccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,-5.958798408508301,0.2562486827373504,0.9134125709533693,2.338894844055176,2.723252058029175,1.0590680837631226,1.0,1.0,0.75,0.0,2.271210193634033,0.0,0.0097750574350357,3.842771291732788,0.6634606122970581,0.0108386967331171,0.2693601250648498,0.0,0.0,6.0,16.0,4.0,1.0,0.0,0.1925629824399948,-5.958798408508301
HKNVXYDHMZZSGS-UHFFFAOYSA-N,HKNVXYDHMZZSGS,O=C(NCc1ccccc1)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch2,-5.211617946624756,0.2222101092338562,4.350246429443359,4.533405780792236,0.6173313856124878,1.006136178970337,0.9083669185638428,0.7238799929618835,0.4545454680919647,1.0,1.8476389646530151,0.0,0.0,5.9305572509765625,0.3426603972911834,0.0,0.7376431822776794,0.0,0.0,2.0,15.0,3.0,2.0,0.0,0.1664611101150512,-5.211617946624756
HKOILBCQRPQYMT-UHFFFAOYSA-N,HKOILBCQRPQYMT,CCN(CC)c1ccc(CC(=O)NC(C)Cc2ccccc2)cc1,geom_drugs,True,batch2,-4.937628269195557,0.2500713169574737,2.071084260940552,2.392770528793335,1.6897929906845093,1.19770610332489,1.0,1.0,0.5833333134651184,0.0,2.371465921401977,0.0,0.0,3.52543568611145,0.4448869228363037,0.0,1.0,0.0,0.0,10.0,23.0,3.0,2.0,0.0,0.1034369021654129,-4.937628269195557
HKRIRQZBPUMRDO-UHFFFAOYSA-N,HKRIRQZBPUMRDO,Cc1nn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1Br,geom_drugs,True,batch2,-5.278858184814453,0.2304740697145462,5.262730598449707,5.463191509246826,2.2579140663146973,1.121548414230347,1.0,0.8787451386451721,0.4166666567325592,2.0,1.9625998735427856,0.0,0.0,6.664238929748535,0.0,0.0,0.3145014941692352,0.0,0.0,4.0,17.0,2.0,0.0,0.0610000006854534,0.2674115300178528,-5.278858184814453
HKTCWSWENKTXLV-UHFFFAOYSA-N,HKTCWSWENKTXLV,Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl,geom_drugs,True,batch2,-5.680099010467529,0.280900239944458,1.4254850149154663,1.0942974090576172,2.26888394355774,1.0155699253082275,1.0,1.0,0.6818181872367859,1.0,1.996988296508789,0.0,0.0813151001930236,4.636855125427246,0.6511361002922058,0.1362470686435699,0.5545617341995239,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.1449682712554931,-5.680099010467529
HKWJVYODLRVFQB-UHFFFAOYSA-N,HKWJVYODLRVFQB,N#Cc1cc(C#N)c(SCC(=O)NCC2CCCO2)nc1N,geom_drugs,True,batch2,-6.255703926086426,0.2462019473314285,0.3429568707942962,1.8730895519256592,3.2867743968963623,0.9953548312187196,1.0,0.7935730814933777,0.6818181872367859,1.0,1.7906479835510254,0.0,0.0,2.066062688827514,0.4597087204456329,0.0,0.5589142441749573,1.0,0.2486696243286132,4.0,14.0,5.0,3.0,0.7716666460037231,0.1744761765003204,-6.255703926086426
HKZBLWIFCZADHE-UHFFFAOYSA-N,HKZBLWIFCZADHE,CC(C)=CCN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO,geom_drugs,True,batch2,-6.187315940856934,0.2426895648241043,3.8672595024108887,4.738286018371582,3.196036577224731,1.1794695854187012,1.0,1.0,0.5416666865348816,1.0,2.003079414367676,0.0,0.005721450317651,6.309558391571045,0.0,0.1283431649208068,1.0,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.1479800194501876,-6.187315940856934
HLBRHTFSMMEHPK-UHFFFAOYSA-N,HLBRHTFSMMEHPK,CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1,geom_drugs,True,batch2,-4.863950252532959,0.2643479704856872,4.558797836303711,5.651335716247559,2.1486504077911377,1.0129605531692505,0.9629113078117372,0.8754721879959106,0.409090906381607,0.0,2.388102769851685,0.0,0.0424436889588832,1.79551899433136,0.0,0.1389990597963333,1.0,0.0,0.0,2.0,19.0,1.0,1.0,0.0,0.1254264265298843,-4.863950252532959
HLCDMZNVBJQEFI-UHFFFAOYSA-O,HLCDMZNVBJQEFI,CCCOc1ccc2nc(C)c(CCC)c(SC(=N)[NH3+])c2c1,geom_drugs,True,batch2,-4.843939304351807,0.2849655449390411,3.103217363357544,2.544243574142456,2.433380603790283,1.0929605960845947,1.0,1.0,0.6363636255264282,1.0,1.7174426317214966,0.0,0.0979165434837341,4.457198619842529,0.7565581798553467,0.1453657001256942,0.9471126198768616,1.0,0.6595593094825745,7.0,22.0,2.0,1.0,0.113416664302349,0.1379585415124893,-4.843939304351807
HLCSEJKHTHKPSZ-UHFFFAOYSA-N,HLCSEJKHTHKPSZ,CCOC(=O)Cc1[nH]nc2c1C(C1C=CCCC1)C(C#N)=C(N)O2,geom_drugs,True,batch2,-4.663089275360107,0.2054967433214187,4.751428127288818,4.109573841094971,1.478709697723389,1.0710824728012085,0.8234313130378723,0.6241747736930847,0.375,1.0,2.015996217727661,0.0,0.0182129237800836,1.3732191324234009,0.6963666081428528,0.041947279125452,0.7348320484161377,1.0,0.9756512641906738,8.0,13.0,3.0,1.0,0.3858571350574493,0.1977457553148269,-4.663089275360107
HLFGOFXINHLIBE-UHFFFAOYSA-N,HLFGOFXINHLIBE,N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccn1,geom_drugs,True,batch2,-5.661668300628662,0.2811256647109985,0.5708343386650085,1.9717726707458496,3.313782930374145,0.9133476614952089,1.0,0.85518878698349,0.6363636255264282,0.0,2.29660439491272,0.0,0.0190242603421211,2.267951726913452,0.0,0.0472777970135211,0.6702982783317566,0.0,0.0,2.0,14.0,4.0,1.0,0.5059166550636292,0.6076135039329529,-5.661668300628662
HLGBCSKWGZGQJA-UHFFFAOYSA-N,HLGBCSKWGZGQJA,O=S(=O)(Cc1ccccc1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,-5.538330078125,0.2531322538852691,0.8482478260993958,2.392389297485352,3.150057315826416,1.0324875116348269,1.0,1.0,0.6363636255264282,0.0,2.2849838733673096,0.0,0.0,1.7403558492660522,0.2261045724153518,0.0,1.0,0.0,0.0,5.0,22.0,4.0,1.0,0.0,0.1309267878532409,-5.538330078125
HLGVKBFWWKJZNN-UHFFFAOYSA-N,HLGVKBFWWKJZNN,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1,geom_drugs,True,batch2,-5.335348129272461,0.2565203905105591,2.64253830909729,3.059573173522949,1.5376784801483154,1.131956934928894,1.0,1.0,0.6666666865348816,0.0,2.192248582839966,0.0,0.0136641059070825,5.350290298461914,0.1988093256950378,0.0868217125535011,0.3300448954105377,0.0,0.0,10.0,23.0,6.0,2.0,0.1108333319425582,0.2505443692207336,-5.335348129272461
HLHWFRAOSSKVMM-UHFFFAOYSA-N,HLHWFRAOSSKVMM,COc1cc(C(=O)O/N=C(\N)c2ccncc2)cc(OC)c1OC,geom_drugs,True,batch2,-1.6169027090072632,0.2850721776485443,2.669508695602417,3.767679214477539,2.7976419925689697,1.043899655342102,1.0,0.7676295638084412,0.5833333134651184,0.0,2.2954447269439697,0.0,0.072364792227745,2.062685012817383,0.3786689043045044,0.0999921038746833,0.3573014438152313,0.0,0.0,2.0,13.0,5.0,2.0,0.4714583456516266,0.1400700211524963,-1.6169027090072632
HLIKMPYBPSBSSF-UHFFFAOYSA-O,HLIKMPYBPSBSSF,COc1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1OC,geom_drugs,True,batch2,-5.66205358505249,0.2688066363334656,3.3463592529296875,3.36182165145874,1.0195298194885254,1.174652338027954,1.0,1.0,0.5833333134651184,0.0,2.292998075485229,0.0,0.0415035486221313,4.532565116882324,0.0,0.1293935626745224,1.0,0.0,0.0,8.0,29.0,1.0,1.0,0.0,0.1515839397907257,-5.66205358505249
HLINZDDCEAFZGB-UHFFFAOYSA-N,HLINZDDCEAFZGB,CCC(C)N=C1Sc2nc3ccc(C)cc3cc2CN1CCOC,geom_drugs,True,batch2,-5.407964706420898,0.260323703289032,2.533167600631714,3.764038324356079,2.254955530166626,1.1676559448242188,1.0,1.0,0.625,0.0,2.237722873687744,0.0,0.0225964523851871,5.467560291290283,0.3283838629722595,0.0817160531878471,0.343285322189331,0.0,0.0,10.0,20.0,2.0,0.0,0.0,0.141047790646553,-5.407964706420898
HLKWJRAMINOCQH-UHFFFAOYSA-N,HLKWJRAMINOCQH,CCc1c(C)sc(NC(=S)Nc2cccnc2)c1C(=O)OC,geom_drugs,True,batch2,-4.56084680557251,0.2191971540451049,4.705276012420654,5.1749653816223145,1.0729690790176392,1.0321147441864014,0.944039225578308,0.6201061010360718,0.5,2.0,1.95543372631073,0.0,7.24182536941953e-05,8.007648468017578,0.0751531198620796,0.0468158200383186,0.5624793767929077,0.0,0.0,1.0,11.0,3.0,2.0,0.0324999988079071,0.7139583230018616,-4.56084680557251
HLNDVSRRVIOSDC-UHFFFAOYSA-N,HLNDVSRRVIOSDC,CCCOc1ccc(CSCCNC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch2,-4.957076549530029,0.2300561815500259,3.3313417434692383,3.9081039428710938,3.4173572063446045,1.206623673439026,1.0,1.0,0.5,2.0,2.0234813690185547,0.0,0.0,7.193609237670898,0.1387998312711715,0.0,0.3907726109027862,0.0,0.0,11.0,20.0,1.0,2.0,0.0,0.2163147181272506,-4.957076549530029
HLNPLOGXQLSRBL-ZRDIBKRKSA-N,HLNPLOGXQLSRBL,C/C(N)=C(/C#N)C(=O)COC(=O)COc1ccc(Cl)cc1C,geom_drugs,True,batch2,-3.9446542263031006,0.2745906412601471,2.953226327896118,2.0018553733825684,1.4751620292663574,1.006537675857544,1.0,0.6719930768013,0.5454545617103577,0.0,2.218012809753418,0.0,0.043353833258152,3.15390944480896,0.6773896217346191,0.0433768667280674,0.3711305260658264,0.0,0.0,8.0,13.0,5.0,2.0,0.5890277624130249,0.5424063801765442,-3.9446542263031006
HLOOUMPHESVHAN-UHFFFAOYSA-O,HLOOUMPHESVHAN,OCCN1CCN(C(=S)[NH2+]c2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch2,-6.019924640655518,0.2602452933788299,1.1432915925979614,0.8858218193054199,2.3436245918273926,1.0174050331115725,1.0,1.0,0.7272727489471436,1.0,1.9569116830825808,0.0,0.0357350185513496,1.7877378463745115,0.6348068118095398,0.0588358975946903,0.5307418704032898,0.0,0.0,2.0,22.0,3.0,3.0,0.0,0.1621648669242859,-6.019924640655518
HRCVQBCIZRAPLS-UHFFFAOYSA-N,HRCVQBCIZRAPLS,CCNc1nc(NC(C)C)nc(NS(=O)(=O)c2ccc(C)cc2)n1,geom_drugs,True,batch2,-3.330970525741577,0.2122411727905273,5.1761474609375,3.67272686958313,0.6292059421539307,1.1198279857635498,0.8469914197921753,0.6979365348815918,0.375,0.0,2.14224624633789,0.0,0.0,4.145007133483887,0.5880112648010254,0.0,0.2103724330663681,0.0,0.0,9.0,14.0,1.0,4.0,0.1018749997019767,0.189983993768692,-3.330970525741577
HRDNTRCDDBJJSC-UHFFFAOYSA-N,HRDNTRCDDBJJSC,Cc1cc2oc(=O)cc(CN3CCOCC3)c2cc1C(C)C,geom_drugs,True,batch2,-5.223369598388672,0.254019170999527,3.992720603942871,4.140970706939697,0.9134987592697144,1.0415483713150024,1.0,1.0,0.5,0.0,2.113931179046631,0.0,0.0030942137818783,6.454554557800293,0.2847420871257782,0.0874190032482147,0.8029158115386963,0.0,0.0,12.0,24.0,0.0,2.0,0.0,0.2150814980268478,-5.223369598388672
HRECKFXDNBLVNK-UHFFFAOYSA-N,HRECKFXDNBLVNK,CCN(CCO)C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C,geom_drugs,True,batch2,-5.838689804077148,0.2406817078590393,3.953188419342041,4.627989292144775,1.40344500541687,1.1056344509124756,1.0,0.8235852122306824,0.5909090638160706,1.0,1.724189043045044,0.0,0.0,2.475517749786377,0.0,0.0,0.7050333023071289,0.0,0.0,7.0,17.0,4.0,0.0,0.1431111097335815,0.3193686902523041,-5.838689804077148
HREGNJSBSZZDHT-UHFFFAOYSA-N,HREGNJSBSZZDHT,CN(C)S(=O)(=O)c1cccc(NC(=S)NCc2ccco2)c1,geom_drugs,True,batch2,-6.09999418258667,0.2332143187522888,4.231143474578857,4.571118354797363,1.9407559633255005,1.0311397314071655,1.0,0.8495286703109741,0.5454545617103577,2.0,1.8350120782852173,0.0,0.0,2.238431692123413,0.0,0.0,0.6917970180511475,0.0,0.0,7.0,18.0,3.0,2.0,0.1215000003576278,0.3822499811649322,-6.09999418258667
HRFDBSYTMSLANE-UHFFFAOYSA-N,HRFDBSYTMSLANE,CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)N(C)C1CCN(C)CC1,geom_drugs,True,batch2,-5.4468994140625,0.3012630343437195,2.1523919105529785,2.7419607639312744,1.8093254566192627,1.1811612844467163,1.0,1.0,0.5833333134651184,0.0,2.376711368560791,0.0,0.1136733815073967,4.096155166625977,0.3421846032142639,0.1389484107494354,0.5496652126312256,0.0,0.0,11.0,26.0,4.0,2.0,0.1080000028014183,0.1590208113193512,-5.4468994140625
HRFUJFXTUJVSIE-UHFFFAOYSA-N,HRFUJFXTUJVSIE,O=C1OCC(CO)(CO)N=C1NNc1ccccc1[N+](=O)[O-],geom_drugs,True,batch2,-5.947965145111084,0.2627951204776764,3.423915147781372,3.8857250213623047,1.67002534866333,0.9241290092468262,1.0,0.6201061010360718,0.5909090638160706,2.0,1.913936734199524,0.0,0.029836468398571,5.385674476623535,0.212143063545227,0.0984968468546867,0.8335922360420227,1.0,0.2601175904273987,9.0,10.0,6.0,2.0,0.8632000088691711,0.2067770957946777,-5.947965145111084
HRJJJRHAWVSTIC-UHFFFAOYSA-N,HRJJJRHAWVSTIC,NNC(=O)CC(=O)NC1(Cc2ccc(O)cc2)CCCCC1,geom_drugs,True,batch2,-6.179709434509277,0.24264457821846,1.1577348709106443,1.3071105480194092,2.681644916534424,1.0412043333053589,1.0,1.0,0.7727272510528564,1.0,2.094762086868286,0.0,0.0,6.7836761474609375,0.7751760482788086,0.0,0.7040582299232483,0.0,0.0,10.0,28.0,4.0,1.0,0.4938888847827911,0.3514166474342346,-6.179709434509277
HRJKIETVGTXDQL-UHFFFAOYSA-N,HRJKIETVGTXDQL,CCCCOc1cccc(C(=O)NNC(=S)NC2CCCCC2)c1,geom_drugs,True,batch2,-5.391135692596436,0.2300740182399749,4.342729568481445,4.893247604370117,3.1904191970825195,1.1963011026382446,1.0,1.0,0.4583333432674408,2.0,1.85442054271698,0.0,0.0,5.80404806137085,0.166288286447525,0.0,0.5138083696365356,0.0,0.0,7.0,23.0,1.0,1.0,0.0079666664823889,0.258325457572937,-5.391135692596436
HRKJPXBXOKWMRX-UHFFFAOYSA-N,HRKJPXBXOKWMRX,Nc1cccc2c1C(=O)N(C(=O)c1cccc(Cl)c1Cl)C2=O,geom_drugs,True,batch2,-5.942129135131836,0.2595534026622772,2.8933262825012207,4.094340801239014,2.4848361015319824,0.9234695434570312,1.0,0.9168045520782472,0.6818181872367859,1.0,1.8521487712860107,0.0,0.0,4.7919464111328125,0.0,0.0,0.5740545988082886,0.0,0.0,5.0,13.0,4.0,1.0,0.2729333341121673,0.203122079372406,-5.942129135131836
HRLXLJKVPAVREE-UHFFFAOYSA-O,HRLXLJKVPAVREE,Cc1nc2c3cc(Cl)ccc3n(CC[NH+]3CCCCC3)c2s1,geom_drugs,True,batch2,-3.875316381454468,0.2948934435844421,4.710522174835205,4.374287128448486,0.4280872046947479,1.0635125637054443,1.0,0.953302562236786,0.4545454680919647,0.0,2.3341333866119385,0.0,0.0960103496909141,3.572216272354126,0.4338589310646057,0.0993940457701683,0.8935543298721313,0.0,0.0,5.0,22.0,2.0,0.0,0.0,0.1390018314123153,-3.875316381454468
HRRVXHDUCMWQLA-UHFFFAOYSA-N,HRRVXHDUCMWQLA,Cc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1,geom_drugs,True,batch2,-6.305580139160156,0.2419793009757995,1.2548847198486328,2.4856977462768555,3.323560237884521,1.0557419061660769,1.0,1.0,0.7727272510528564,1.0,1.960412621498108,0.0,0.0,3.6675949096679688,0.560813844203949,0.0,1.0,0.0,0.0,8.0,26.0,3.0,3.0,0.0,0.1890110373497009,-6.305580139160156
HRSBUDQDZCRYCG-UHFFFAOYSA-N,HRSBUDQDZCRYCG,COc1ccc(CC(=O)NNC(=S)NC(=O)c2cccnc2)cc1,geom_drugs,True,batch2,-4.902222633361816,0.2514950335025787,3.1093266010284424,4.476885795593262,2.5051698684692383,1.0693906545639038,1.0,0.8454599976539612,0.5416666865348816,0.0,2.1207640171051025,0.0,0.0,3.586369276046753,0.3541384041309356,0.0,0.95647931098938,0.0,0.0,4.0,16.0,4.0,3.0,0.308095246553421,0.1409215629100799,-4.902222633361816
HRVKEYMNMMLMRU-UHFFFAOYSA-N,HRVKEYMNMMLMRU,Cc1cccc(/C(N)=N/OC(=O)CCCc2ccccc2)c1,geom_drugs,True,batch2,-3.215855121612549,0.23015758395195,4.602231502532959,5.2817702293396,2.8868799209594727,1.0276129245758057,0.9465764760971068,0.7716982960700989,0.4545454680919647,1.0,2.077643156051636,0.0,0.0001674497325439,7.608860969543457,0.0178031995892524,0.0431891269981861,0.1701592057943344,0.0,0.0,4.0,14.0,2.0,1.0,0.0390000008046627,0.4799630343914032,-3.215855121612549
HRWZLSGNASCXOO-UHFFFAOYSA-O,HRWZLSGNASCXOO,C[NH+](C)CCCN(C(=O)c1ccco1)c1nc2ccc(Cl)cc2s1,geom_drugs,True,batch2,-4.796494960784912,0.2593853771686554,3.995948314666748,4.655972480773926,1.8407496213912964,1.1189390420913696,1.0,0.7716982960700989,0.5,0.0,2.169086456298828,0.0,0.0197373982518911,5.984898567199707,0.496766597032547,0.1371987164020538,0.4703689217567444,0.0,0.0,5.0,15.0,4.0,2.0,0.0,0.2329768985509872,-4.796494960784912
HRWZXJJYEKWYGK-UHFFFAOYSA-N,HRWZXJJYEKWYGK,NC(=O)c1ccc(NC(=O)CNCc2ccccc2Cl)cc1,geom_drugs,True,batch2,-6.155131816864014,0.2257101833820343,2.452728509902954,3.7093658447265625,2.6249780654907227,1.0000287294387815,1.0,0.8454599976539612,0.5909090638160706,3.0,1.8874213695526123,0.0,0.0,3.004013538360596,0.5889674425125122,0.0,0.6171120405197144,0.0,0.0,2.0,16.0,4.0,2.0,0.3229333460330963,0.21480093896389,-6.155131816864014
HRXFKGFAASAQSY-UHFFFAOYSA-N,HRXFKGFAASAQSY,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc([N+](=O)[O-])o1,geom_drugs,True,batch2,-4.564221382141113,0.1671460717916488,5.228075981140137,3.858868598937988,-0.8267941474914551,1.0232257843017578,0.6499174237251282,0.4206956624984741,0.375,1.0,1.8886075019836424,0.0,0.0242916643619537,2.7283384799957275,0.0,0.0513618998229503,0.7712928652763367,0.0,0.0,6.0,7.0,4.0,4.0,0.3154166638851166,0.2253731936216354,-4.564221382141113
HSEAINOXYUZJRJ-UHFFFAOYSA-N,HSEAINOXYUZJRJ,Cc1cc2nnc(SCC(=O)N3CCCCCC3)n2c(N)n1,geom_drugs,True,batch2,-6.285155296325684,0.2542023658752441,1.0303781032562256,2.5600292682647705,3.041926145553589,1.0169175863265991,1.0,1.0,0.8636363744735718,0.0,2.165510416030884,0.0,0.0,1.2710453271865845,0.7437834739685059,0.0,1.0,0.0,0.0,8.0,24.0,6.0,2.0,0.4201428592205047,0.3905191421508789,-6.285155296325684
HSHGBMFDEQKSKG-PFHXIJNMSA-O,HSHGBMFDEQKSKG,Cc1ccc2cc(/C=N/NC(=O)[C@@H]3CCC[NH2+]3)c(Cl)nc2c1,geom_drugs,True,batch2,-6.804432392120361,0.2716935575008392,0.8124852776527405,2.33202862739563,2.693151473999023,1.009347677230835,1.0,0.7554835677146912,0.5909090638160706,2.0,1.840246200561524,0.0,0.0819212645292282,4.630013942718506,0.5061026811599731,0.1365913152694702,0.525635302066803,0.0,0.0,3.0,12.0,4.0,1.0,0.1461333334445953,0.1907005310058593,-6.804432392120361
HSIBHLNGBRKVEA-UHFFFAOYSA-N,HSIBHLNGBRKVEA,CCCN(CCC)Cc1c(C(=O)OCC)nnn1-c1nonc1N,geom_drugs,True,batch2,-4.657263278961182,0.2532381117343902,3.47332501411438,4.38180685043335,1.8412894010543823,1.1152400970458984,1.0,0.7238799929618835,0.5833333134651184,1.0,2.0420479774475098,0.0,0.0281997434794902,4.0893096923828125,0.2493550926446914,0.068729467689991,1.0,0.0,0.0,6.0,15.0,7.0,2.0,0.7605500221252441,0.1127218380570411,-4.657263278961182
HSIPLJUPFIEVMQ-UHFFFAOYSA-N,HSIPLJUPFIEVMQ,Cc1ccc(N2C(=S)N(C(=O)c3ccccc3)CC2O)cc1,geom_drugs,True,batch2,-4.879638671875,0.2561583220958709,3.9131290912628174,3.6879899501800537,0.9876425266265868,0.9957562685012816,1.0,0.9192217588424684,0.6363636255264282,0.0,2.180835723876953,0.0,0.0,3.5614142417907715,0.0,0.0,0.2756166458129883,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.5431872010231018,-4.879638671875
HSNPUHXGLVDAAL-UHFFFAOYSA-N,HSNPUHXGLVDAAL,N#Cc1c(NCCCO)nc(-c2ccco2)c2c1CCCC2,geom_drugs,True,batch2,-4.746382713317871,0.1770156025886535,4.88670539855957,5.392848968505859,1.199116587638855,0.9958136081695556,0.7634539604187012,0.6460495591163635,0.409090906381607,2.0,1.7594265937805176,0.0,0.0,8.364219665527344,0.0,0.0,1.0,0.0,0.0,1.0,12.0,2.0,3.0,0.1472000032663345,0.2391103953123092,-4.746382713317871
HSOJTAOVWXJBPA-UHFFFAOYSA-N,HSOJTAOVWXJBPA,CC1CCN(CCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1,geom_drugs,True,batch2,-5.7968430519104,0.2616444230079651,2.652463674545288,3.869561910629273,2.801056385040283,1.0928459167480469,1.0,1.0,0.7083333134651184,1.0,1.94036328792572,0.0,0.0460867434740066,1.6477288007736206,0.3569643497467041,0.0841761752963066,1.0,0.0,0.0,10.0,27.0,4.0,2.0,0.0,0.2258306890726089,-5.7968430519104
HSOJWICESYHYSM-UHFFFAOYSA-N,HSOJWICESYHYSM,O=C(CCN1CCCCC1c1cccnc1)NCc1ccccc1,geom_drugs,True,batch2,-5.292822360992432,0.2520671784877777,3.024427890777588,3.9199256896972656,2.0143654346466064,1.142308235168457,1.0,1.0,0.5,0.0,2.3260788917541504,0.0,0.0039488230831921,6.415562629699707,0.0,0.1047446578741073,0.360626220703125,0.0,0.0,4.0,21.0,2.0,0.0,0.0,0.189798966050148,-5.292822360992432
HSUZCJBKRXUKKI-UHFFFAOYSA-N,HSUZCJBKRXUKKI,CCN1CCCC1Cn1cnc2c([nH]c3cccc(Cl)c32)c1=O,geom_drugs,True,batch2,-7.506135940551758,0.2726499736309051,1.141901969909668,2.608781099319458,2.994946956634521,1.0421504974365234,1.0,1.0,0.8695651888847351,1.0,1.9485520124435425,0.0,0.0667867809534072,2.7058920860290527,0.1914605498313903,0.1419802606105804,0.5410994291305542,0.0,0.0,12.0,28.0,5.0,2.0,0.0,0.1737091243267059,-7.506135940551758
HSVMLVFEKDULOI-UHFFFAOYSA-N,HSVMLVFEKDULOI,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c(C)c1,geom_drugs,True,batch2,-5.0835490226745605,0.2429000288248062,4.189762115478516,4.007521629333496,1.242687463760376,1.047283172607422,1.0,0.9711086750030518,0.5,1.0,1.8617137670516968,0.0,0.0012323216069489,6.215345859527588,0.6364139914512634,0.011964900419116,0.5825031399726868,0.0,0.0,7.0,19.0,2.0,1.0,0.0,0.1091432645916938,-5.0835490226745605
HSXGMYSYAOOYPM-UHFFFAOYSA-N,HSXGMYSYAOOYPM,Cc1ccccc1N1CCN(CC(=O)Nc2nccs2)CC1,geom_drugs,True,batch2,-6.353950500488281,0.2686083316802978,3.392279863357544,2.8951733112335205,1.0737866163253784,1.0328315496444702,1.0,1.0,0.5909090638160706,2.0,1.9910690784454343,0.0,0.0788816064596176,3.984747648239136,0.5169134140014648,0.0920107364654541,1.0,0.0,0.0,6.0,25.0,2.0,2.0,0.0,0.1160322651267051,-6.353950500488281
HSYCMGWPPRTNKH-UHFFFAOYSA-N,HSYCMGWPPRTNKH,CNC(=O)COC(=O)NCCC1CCN(c2cccc(C)n2)CC1,geom_drugs,True,batch2,-6.174131870269775,0.2634691596031189,2.1433346271514893,2.546916961669922,1.876656174659729,1.144630789756775,1.0,1.0,0.5833333134651184,1.0,1.8178699016571045,0.0,0.0515440069139003,1.8091291189193728,0.8705570697784424,0.0836019068956375,1.0,0.0,0.0,8.0,26.0,2.0,3.0,0.1121904775500297,0.2641367614269256,-6.174131870269775
HSYIRQBEOMLGQY-UHFFFAOYSA-N,HSYIRQBEOMLGQY,CCN1CCN(C(=O)c2cc(=O)c3cc(C)ccc3o2)CC1,geom_drugs,True,batch2,-5.335001468658447,0.2617730498313904,2.3925201892852783,1.1315521001815796,1.761052489280701,1.002666711807251,1.0,1.0,0.7272727489471436,0.0,2.437445640563965,0.0,0.0140563147142529,6.186698913574219,0.8177101016044617,0.1307339817285537,0.5237058401107788,0.0,0.0,7.0,19.0,4.0,3.0,0.0,0.3097842633724212,-5.335001468658447
HSYNSYPASKNBOH-UHFFFAOYSA-N,HSYNSYPASKNBOH,CCN1CCN(C(=O)c2ccc(COc3ccc(Cl)cc3)o2)CC1,geom_drugs,True,batch2,-6.060205459594727,0.2993775904178619,0.997076451778412,2.2482595443725586,3.361298084259033,1.1198279857635498,1.0,1.0,0.7083333134651184,0.0,2.1746809482574463,0.0,0.108631707727909,4.118838787078857,0.6877363324165344,0.134159505367279,0.3638253509998321,0.0,0.0,6.0,24.0,5.0,3.0,0.0,0.1451736241579055,-6.060205459594727
HSYSJASKYAXAMU-UHFFFAOYSA-N,HSYSJASKYAXAMU,O=C(Nc1cccnc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-7.3405680656433105,0.2437516152858734,3.344477891921997,4.235289096832275,3.0063910484313965,1.022996425628662,1.0,1.0,0.625,1.0,1.8615299463272093,0.0,0.0,2.929494380950928,0.0,0.0,0.5590770840644836,0.0,0.0,9.0,21.0,5.0,2.0,0.3916666805744171,0.189954474568367,-7.3405680656433105
HSZKTDQSQSWPCV-IFRROFPPSA-N,HSZKTDQSQSWPCV,COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(OC)c1O,geom_drugs,True,batch2,-4.6248393058776855,0.2396926134824752,3.367338895797729,2.334733724594116,2.005417585372925,1.0001434087753296,0.9566055536270142,0.7461751699447632,0.5416666865348816,1.0,2.048773288726806,0.0,0.0107614696025848,3.802737951278688,0.3651354908943176,0.0117846215143799,0.8109863996505737,1.0,0.3039097785949707,4.0,13.0,3.0,0.0,0.1330833286046981,0.2131705582141876,-4.6248393058776855
HTARQTYEBUSCTQ-UHFFFAOYSA-N,HTARQTYEBUSCTQ,CCOC(=O)CC(=O)CSc1ncc(C(=O)OCC)c(N)n1,geom_drugs,True,batch2,-5.382236480712891,0.25420743227005,1.1845345497131348,2.5467991828918457,2.78365445137024,1.0126738548278809,1.0,0.86733478307724,0.7727272510528564,1.0,2.0997893810272217,0.0,0.0214735902845859,2.653984785079956,0.0,0.046270478516817,1.0,0.0,0.0,8.0,15.0,6.0,3.0,0.7683749794960022,0.160628005862236,-5.382236480712891
HTCDBGQRFYGWGB-UHFFFAOYSA-N,HTCDBGQRFYGWGB,O=S(=O)(NC1CCCCC1N1CCC(O)CC1)c1ccc(Cl)cc1,geom_drugs,True,batch2,-2.189445734024048,0.2350001335144043,4.423588275909424,3.973574638366699,1.3313871622085571,1.1777777671813965,0.9466628432273864,0.6339035630226135,0.4583333432674408,2.0,1.948203086853028,0.0,0.0404764339327812,5.192729949951172,0.4404345452785492,0.1092307791113853,0.7119391560554504,0.0,0.0,5.0,11.0,3.0,2.0,0.096400000154972,0.1856369227170944,-2.189445734024048
HTCXOWDCVVSXNB-UHFFFAOYSA-N,HTCXOWDCVVSXNB,ON1C2CCCCC2N(O)C1c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch2,-7.253751754760742,0.2445311099290847,3.3732669353485107,2.7956700325012207,2.548271656036377,0.8927311897277832,0.9389777779579164,0.7956299185752869,0.6363636255264282,2.0,1.7939614057540894,0.0,0.0,3.360342741012573,0.9639010429382324,0.0,1.0,1.0,0.9285240769386292,7.0,12.0,2.0,2.0,0.0,0.1259669214487075,-7.253751754760742
HTEVUIFIPQXZPI-UHFFFAOYSA-N,HTEVUIFIPQXZPI,CCCCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1,geom_drugs,True,batch2,-3.988718032836914,0.2415954172611236,1.3323237895965576,2.157650947570801,3.254997730255127,1.0662652254104614,1.0,0.9410965442657472,0.7727272510528564,1.0,1.8365492820739744,0.0,0.0,3.134173393249512,0.5071818232536316,0.0,0.7646656036376953,0.0,0.0,3.0,16.0,5.0,2.0,0.4110000133514404,0.124347411096096,-3.988718032836914
HTIJSHDEAFZJCF-UHFFFAOYSA-O,HTIJSHDEAFZJCF,CC(C)(C)c1ccc(-c2csc(N[NH2+]C3=NCCCCC3)n2)cc1,geom_drugs,True,batch2,-6.0184736251831055,0.2425192147493362,2.258471727371216,3.4052884578704834,3.086149215698242,1.1908529996871948,1.0,1.0,0.625,1.0,1.9837146997451784,0.0,0.0054083173163235,6.479024410247803,0.1757777482271194,0.1590287685394287,0.298520565032959,0.0,0.0,7.0,22.0,1.0,0.0,0.0,0.1471343338489532,-6.0184736251831055
HTINYGJUDBUCFN-UHFFFAOYSA-N,HTINYGJUDBUCFN,COc1cc(C)c(CNc2ccc(OC)c(OC)c2)cc1C,geom_drugs,True,batch2,-5.523929119110107,0.252022236585617,1.1062114238739014,2.5988268852233887,3.061032772064209,1.0546810626983645,1.0,1.0,0.7272727489471436,0.0,2.3408472537994385,0.0,0.0,5.638066291809082,0.1654450595378875,0.0,0.5303983092308044,0.0,0.0,4.0,25.0,2.0,2.0,0.0,0.144117534160614,-5.523929119110107
HTMFZKRSIQONFZ-UHFFFAOYSA-N,HTMFZKRSIQONFZ,O=C(CCn1cnnn1)NC1CCCN(Cc2ccccc2F)C1,geom_drugs,True,batch2,-6.57796573638916,0.3094689548015594,3.9089062213897705,4.74437427520752,3.045530319213867,1.0821218490600586,1.0,1.0,0.5,0.0,2.15740180015564,0.0,0.1296150237321853,3.387823343276977,0.6026274561882019,0.1307632029056549,1.0,0.0,0.0,7.0,21.0,1.0,1.0,0.0379523821175098,0.1441193521022796,-6.57796573638916
HTMPOPZDCKLWDK-UHFFFAOYSA-O,HTMPOPZDCKLWDK,CC([NH2+]Cc1ccccc1C(F)(F)F)C(O)c1ccccc1,geom_drugs,True,batch2,-6.960572719573975,0.2628346085548401,2.5857725143432617,3.5942697525024414,1.9153791666030884,0.9925161004066468,1.0,1.0,0.6818181872367859,1.0,1.6740301847457886,0.0,0.0362591780722141,2.7629716396331787,0.0,0.0760649889707565,0.8882952332496643,0.0,0.0,4.0,22.0,1.0,0.0,0.0,0.1918894350528717,-6.960572719573975
HTMYDRATGWUHEP-UHFFFAOYSA-O,HTMYDRATGWUHEP,OCCN(CCO)CC(O)C[NH+](c1ccccc1)c1ccccc1,geom_drugs,True,batch2,-5.463128566741943,0.2037811279296875,4.490756988525391,4.948624610900879,1.6141327619552612,1.164415717124939,0.9328991174697876,0.8714034557342529,0.4166666567325592,3.0,1.6626646518707275,0.0,0.0008619236759841,7.239286422729492,0.0,0.101851649582386,0.3990195095539093,0.0,0.0,7.0,17.0,1.0,3.0,0.0278999991714954,0.28251913189888,-5.463128566741943
HTNZFSOKMZMQTM-UHFFFAOYSA-O,HTNZFSOKMZMQTM,CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC[NH+](C)C)cc1,geom_drugs,True,batch2,-6.196170806884766,0.2407668679952621,2.893748998641968,4.265215873718262,2.846444606781006,1.10996413230896,1.0,1.0,0.6363636255264282,1.0,1.9024784564971924,0.0,0.0003302768745925,7.827423095703125,0.0,0.1395725309848785,0.5830050706863403,0.0,0.0,8.0,24.0,3.0,0.0,0.090999998152256,0.2438677996397018,-6.196170806884766
HVUDMFVFFKHEQP-UHFFFAOYSA-N,HVUDMFVFFKHEQP,Cc1ccccc1C(=O)NC1CCCN(Cc2ccccc2F)C1,geom_drugs,True,batch2,-6.338930606842041,0.3034904897212982,4.14453649520874,4.754393577575684,3.087376356124878,1.1161863803863523,1.0,1.0,0.5,1.0,1.8712660074234009,0.0,0.1398978531360626,3.3096091747283936,0.5448482036590576,0.140318676829338,1.0,0.0,0.0,4.0,21.0,1.0,2.0,0.0,0.134475365281105,-6.338930606842041
HVUSCPODFBEQJZ-UHFFFAOYSA-O,HVUSCPODFBEQJZ,CC12CCC(C(=O)N(CC(O)C[NH+]3CCCCCC3)C1=O)C2(C)C,geom_drugs,True,batch2,-7.778678894042969,0.2661581337451935,2.2541136741638184,3.159596443176269,1.887575387954712,1.2067670822143557,1.0,1.0,0.7083333134651184,1.0,1.841897249221801,0.0,0.0580048114061355,3.66013503074646,0.5980411767959595,0.0611577779054641,1.0,0.0,0.0,20.0,33.0,4.0,2.0,0.0273333340883255,0.1501526981592178,-7.778678894042969
HVVXBSVAIPJESK-UHFFFAOYSA-N,HVVXBSVAIPJESK,CC(=O)c1ccc(N2CCN(CC3CCCCC3)CC2)cc1,geom_drugs,True,batch2,-6.443140029907227,0.2889541387557983,1.919179320335388,2.961655378341675,3.32718563079834,1.10113263130188,1.0,1.0,0.6363636255264282,0.0,2.3553786277771,0.0,0.0848892927169799,4.455642223358154,0.4046521186828613,0.1259024441242218,0.928212344646454,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.1951775997877121,-6.443140029907227
HVWCSLREAAORCW-UHFFFAOYSA-N,HVWCSLREAAORCW,COc1cc(NC(=S)NCCCN2CCOCC2)c(OC)cc1Cl,geom_drugs,True,batch2,-5.198498249053955,0.2794992327690124,2.1338536739349365,3.39857029914856,2.2561380863189697,1.1812186241149902,1.0,1.0,0.6666666865348816,1.0,2.081417322158813,0.0,0.087531991302967,2.1053953170776367,0.4210710227489471,0.1181014776229858,0.4951828718185425,0.0,0.0,10.0,24.0,4.0,5.0,0.0,0.1646211147308349,-5.198498249053955
HVWSWVLRDDKKDR-UHFFFAOYSA-O,HVWSWVLRDDKKDR,CN(C)c1cc(NC(=O)C[NH+]2CCCC2)c2ccccc2n1,geom_drugs,True,batch2,-5.164408683776856,0.2676868438720703,3.5833561420440674,4.294576644897461,1.920401215553284,1.0335770845413208,1.0,1.0,0.5909090638160706,1.0,1.855594515800476,0.0,0.0547102056443691,2.173555612564087,0.0,0.1423935294151306,0.2410125881433487,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1425905972719192,-5.164408683776856
HVYNFUNWUJTEIA-UHFFFAOYSA-N,HVYNFUNWUJTEIA,COc1ccc(NC(=S)N2CCc3ccccc32)cc1OC,geom_drugs,True,batch2,-5.184764385223389,0.2445514947175979,4.482556343078613,5.421267509460449,3.0393760204315186,1.0125877857208252,1.0,0.8714034557342529,0.5454545617103577,1.0,2.0617029666900635,0.0,0.0,4.596566200256348,0.2582713961601257,0.0,0.6912475824356079,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1826231181621551,-5.184764385223389
HWEULVNWMJACHM-UHFFFAOYSA-N,HWEULVNWMJACHM,CCOC(=O)CN1CCC(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,geom_drugs,True,batch2,-5.047695636749268,0.2403986901044845,2.2730956077575684,3.648474931716919,3.299033641815185,1.1337060928344729,1.0,1.0,0.5833333134651184,1.0,1.997281193733216,0.0,9.38192315516062e-05,8.088665008544922,0.0,0.0738120898604393,0.6637780070304871,0.0,0.0,2.0,20.0,2.0,0.0,0.0,0.0681247487664222,-5.047695636749268
HWFYFSNVLANFJX-UHFFFAOYSA-N,HWFYFSNVLANFJX,COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1,geom_drugs,True,batch2,-6.936137199401856,0.2512618899345398,3.081125259399414,2.313425302505493,1.01180899143219,1.0774480104446411,1.0,1.0,0.6666666865348816,0.0,2.2315948009490967,0.0,0.0,2.1346089839935303,0.0,0.0,0.842072069644928,0.0,0.0,1.0,24.0,4.0,2.0,0.0,0.1742368936538696,-6.936137199401856
HWHFEJQLGMXDPF-UHFFFAOYSA-N,HWHFEJQLGMXDPF,O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch2,-6.310910224914551,0.2862220406532287,3.771055698394776,2.43860387802124,0.2893479168415069,1.1138924360275269,1.0,1.0,0.5416666865348816,1.0,2.0103554725646973,0.0,0.1014592126011848,3.314758062362671,0.5901892781257629,0.1017938032746315,1.0,1.0,0.4725342988967895,6.0,21.0,3.0,2.0,0.0,0.1380831450223922,-6.310910224914551
HWHPLXMPDFDEHU-CPNJWEJPSA-N,HWHPLXMPDFDEHU,C/C(CC(=O)NCCN1CCOCC1)=N\NC(=O)c1ccncc1,geom_drugs,True,batch2,-4.149349689483643,0.2598423361778259,2.663207054138184,3.29363751411438,2.100210189819336,1.1172473430633545,1.0,0.94516521692276,0.5833333134651184,0.0,2.171425104141236,0.0,0.0207084454596042,5.887911796569824,0.6420689225196838,0.1260601282119751,1.0,0.0,0.0,10.0,18.0,4.0,2.0,0.2993333339691162,0.2171661853790283,-4.149349689483643
HWKROQUZSKPIKQ-MRXNPFEDSA-O,HWKROQUZSKPIKQ,CC1CCN(CC[C@H]2CCC[NH+]2S(=O)(=O)c2cccc(O)c2)CC1,geom_drugs,True,batch2,-7.556525230407715,0.2803424298763275,1.310839295387268,2.5432944297790527,2.9808177947998047,1.1915699243545532,1.0,1.0,0.75,1.0,1.762152075767517,0.0,0.0894634500145912,4.346001625061035,0.5715821385383606,0.1242331564426422,0.9119420051574708,0.0,0.0,12.0,27.0,5.0,2.0,0.0341666676104068,0.1796899586915969,-7.556525230407715
HWMPEXNQLRDKOT-UHFFFAOYSA-N,HWMPEXNQLRDKOT,CC1(C)Cc2ccccc2C(NNC(=O)c2cccnc2)=N1,geom_drugs,True,batch2,-3.7458887100219727,0.2280995100736618,5.428200721740723,5.094031810760498,0.6671860218048096,0.9817347526550292,0.8810122013092041,0.8195165395736694,0.4545454680919647,0.0,2.2464599609375,0.0,0.0,6.838969707489014,0.3980424702167511,0.0,0.6181008219718933,0.0,0.0,2.0,15.0,1.0,1.0,0.0212666671723127,0.1476379185914993,-3.7458887100219727
HWRAWYGCOWASEC-UHFFFAOYSA-N,HWRAWYGCOWASEC,CC1OC(Nc2ccc(OC(F)(F)F)cc2)C(O)C(O)C1O,geom_drugs,True,batch2,-6.17438268661499,0.2496428340673446,1.9081605672836304,3.372688770294189,2.6919403076171875,0.93677419424057,1.0,1.0,0.7272727489471436,2.0,1.833205819129944,0.0,0.0079042967408895,2.6410441398620605,0.6990160346031189,0.0085464362055063,0.8695019483566284,0.0,0.0,6.0,20.0,3.0,4.0,0.2598333358764648,0.1690018028020858,-6.17438268661499
HWUBDYLSBCBIEV-UHFFFAOYSA-N,HWUBDYLSBCBIEV,COc1cc(CN2CCCN(C)CC2)c([N+](=O)[O-])cc1OC,geom_drugs,True,batch2,-7.055536270141602,0.2681179940700531,0.9893324971199036,1.163099765777588,2.863823413848877,1.0403441190719604,1.0,1.0,0.8181818127632141,0.0,2.162088394165039,0.0,0.0342855118215084,4.889871597290039,0.0,0.1400202065706253,0.3803894817829132,0.0,0.0,8.0,28.0,5.0,3.0,0.0961904749274253,0.3084962964057922,-7.055536270141602
HWVFVHDGSBAWOW-UHFFFAOYSA-N,HWVFVHDGSBAWOW,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1,geom_drugs,True,batch2,-6.177640438079834,0.2464304566383361,2.956568479537964,1.5662055015563965,1.5970107316970823,0.9932903051376344,1.0,0.8495286703109741,0.6521739363670349,1.0,2.0493617057800293,0.0,0.0,5.873934268951416,0.9296428561210632,0.0,0.8391519784927368,0.0,0.0,9.0,18.0,6.0,2.0,0.5826666951179504,0.1428025513887405,-6.177640438079834
HWVIQRRKUPKQBD-UHFFFAOYSA-N,HWVIQRRKUPKQBD,CCOC(=O)c1[nH]c2ccc(C)cc2c1N=CN(CC)CC,geom_drugs,True,batch2,-5.235218048095703,0.2615015804767608,3.760082244873047,4.527331829071045,1.8971937894821167,1.052731156349182,0.9943947792053224,0.8195165395736694,0.5,1.0,1.7818235158920288,0.0,0.0462212041020393,4.793838024139404,0.3113684952259063,0.0872274115681648,0.6070604920387268,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.1382910758256912,-5.235218048095703
HXBXSQSAZNYHCQ-UHFFFAOYSA-N,HXBXSQSAZNYHCQ,CCc1c(C)sc(NC(NC(C)=O)(C(=O)OC)C(F)(F)F)c1C#N,geom_drugs,True,batch2,-4.879291534423828,0.2434969693422317,4.095692157745361,4.235706806182861,0.9250657558441162,1.0681864023208618,1.0,0.8714034557342529,0.5,1.0,1.7581807374954224,0.0,0.0043643149547278,5.8371453285217285,0.3556359708309173,0.0248310603201389,0.115002304315567,0.0,0.0,10.0,17.0,2.0,2.0,0.1734444499015808,0.3002466559410095,-4.879291534423828
HXFPAKGMNBNTBT-UHFFFAOYSA-O,HXFPAKGMNBNTBT,CC([NH2+]CC(O)COC1CCC(C(C)(C)C)CC1)c1ccccc1,geom_drugs,True,batch2,-5.834475994110107,0.2375866174697876,2.488722562789917,3.487435340881348,3.3315351009368896,1.2756129503250122,1.0,1.0,0.625,2.0,1.821773886680603,0.0,0.0168416760861873,5.424765586853027,0.0,0.1160938665270805,0.868706464767456,0.0,0.0,15.0,33.0,2.0,3.0,0.0,0.1564946770668029,-5.834475994110107
HXGHHMVEEJLYLB-UHFFFAOYSA-N,HXGHHMVEEJLYLB,CCCC(NC(=S)NCC1CCCO1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,-4.6683030128479,0.250016838312149,3.420409917831421,4.141135215759277,1.8526686429977417,1.2498064041137695,1.0,1.0,0.5416666865348816,0.0,2.183547258377075,0.0,0.0,3.098268747329712,0.0,0.0,0.8624475002288818,0.0,0.0,10.0,22.0,3.0,2.0,0.0,0.2260520309209823,-4.6683030128479
HXGOVOUPMOAEHF-UHFFFAOYSA-N,HXGOVOUPMOAEHF,Fc1ccc(N2CCN(C(=S)NCC3CCCO3)CC2)cc1,geom_drugs,True,batch2,-6.3496527671813965,0.2421936094760894,2.2201895713806152,3.0557305812835693,3.0495879650115967,1.05063796043396,1.0,1.0,0.7272727489471436,1.0,1.9691461324691768,0.0,0.0,4.721951961517334,0.2365428805351257,0.0,0.7968962788581848,0.0,0.0,6.0,24.0,3.0,3.0,0.0,0.2478263229131698,-6.3496527671813965
HXKCQCXVJJIJLN-UHFFFAOYSA-N,HXKCQCXVJJIJLN,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C1C=CCCC1,geom_drugs,True,batch2,-6.134497165679932,0.2431201934814453,3.3639841079711914,4.107540607452393,1.7284817695617676,1.0326881408691406,1.0,1.0,0.6818181872367859,1.0,2.0384175777435303,0.0,0.0,4.727945327758789,0.3913350999355316,0.0,0.8140659332275391,0.0,0.0,7.0,26.0,2.0,2.0,0.1342500001192093,0.1398483514785766,-6.134497165679932
HXKNLFRSCIHHAD-UHFFFAOYSA-N,HXKNLFRSCIHHAD,O=C(c1ccc(Cl)cc1)C(CN1CCCC1)c1ccccc1,geom_drugs,True,batch2,-5.091780662536621,0.2968115210533142,3.865055322647095,4.464914321899414,1.6250941753387451,1.050580620765686,1.0,0.8973469734191895,0.5,0.0,2.151494026184082,0.0,0.0991453230381012,4.05560302734375,0.463164746761322,0.1190568134188652,1.0,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.2177994698286056,-5.091780662536621
HXNIOASGZNEFKP-UHFFFAOYSA-N,HXNIOASGZNEFKP,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl,geom_drugs,True,batch2,-5.454209327697754,0.2436993420124054,3.3558509349823,4.681613922119141,2.469749212265014,1.0237419605255127,1.0,0.6857905387878418,0.5454545617103577,1.0,1.957537651062012,0.0,0.0,2.734908103942871,0.0,0.0,0.6985149383544922,0.0,0.0,6.0,12.0,5.0,0.0,0.1525000035762787,0.1872237920761108,-5.454209327697754
HXOQPDBCIZUPLU-UHFFFAOYSA-N,HXOQPDBCIZUPLU,CC(C)(C)c1ccc(C(=O)NNc2cc(Cl)cc(Cl)c2)cc1,geom_drugs,True,batch2,-5.559560775756836,0.2416828125715255,1.164113998413086,1.0975637435913086,2.576260805130005,1.063684582710266,1.0,1.0,0.7272727489471436,1.0,1.8659911155700684,0.0,0.0,1.6253838539123535,0.5156406760215759,0.0,1.0,0.0,0.0,8.0,21.0,3.0,0.0,0.0,0.1375962942838668,-5.559560775756836
HXPZIFSWLLXYFM-UHFFFAOYSA-N,HXPZIFSWLLXYFM,Cc1ccc(C(=O)O)cc1NC(=S)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch2,-4.24918794631958,0.2176584601402282,5.534421920776367,5.916652202606201,0.6368460059165955,1.014709711074829,0.8931244015693665,0.6938678622245789,0.5,1.0,1.842337965965271,0.0,0.0,6.2032389640808105,0.2604368031024933,0.0,0.1322620660066604,0.0,0.0,2.0,12.0,3.0,4.0,0.0170000009238719,0.1608918160200119,-4.24918794631958
HXQOWRHOMDDCSS-UHFFFAOYSA-N,HXQOWRHOMDDCSS,CC1=CC(C)(C)NC(=S)N1c1cccc2cc(S(=O)(=O)O)ccc12,geom_drugs,True,batch2,-4.159624576568604,0.1946769505739212,4.595390319824219,4.8732781410217285,0.8867493271827698,1.1010465621948242,0.7756862640380859,0.520400881767273,0.4166666567325592,0.0,2.348989486694336,0.0,0.0,6.2219719886779785,0.4819036424160003,0.0,0.9956273436546326,0.0,0.0,0.0,9.0,3.0,2.0,0.096400000154972,0.1346820890903473,-4.159624576568604
HXRGOBKCUCYMOX-UHFFFAOYSA-N,HXRGOBKCUCYMOX,CCn1cc(CCC(=O)NCCN2CCOCC2)c2ccccc21,geom_drugs,True,batch2,-4.551238536834717,0.2705963551998138,1.3758671283721924,1.7644506692886353,2.919029235839844,1.1591684818267822,1.0,1.0,0.5833333134651184,0.0,2.2145729064941406,0.0,0.0453428700566291,4.498405933380127,0.1518988907337188,0.1382224857807159,1.0,0.0,0.0,5.0,22.0,3.0,3.0,0.0,0.095016174018383,-4.551238536834717
HXRJELCRGDMZQB-UFFVCSGVSA-N,HXRJELCRGDMZQB,CCNC(=S)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1,geom_drugs,True,batch2,-5.289803981781006,0.2405449897050857,0.4888263046741485,1.7631032466888428,3.129491090774536,1.115498185157776,1.0,0.9698926210403442,0.5416666865348816,1.0,2.066359281539917,0.0,0.0,4.706620216369629,0.3829597234725952,0.0,0.2528637945652008,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1833156198263168,-5.289803981781006
HXTUIQQJNPPULL-UHFFFAOYSA-N,HXTUIQQJNPPULL,COC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1,geom_drugs,True,batch2,-4.967674255371094,0.2717213332653045,1.7536245584487915,3.3545541763305664,2.364908218383789,1.023512601852417,1.0,0.8973469734191895,0.6363636255264282,0.0,2.268000364303589,0.0,0.0400132983922958,4.304225921630859,0.0,0.108547493815422,0.4963668584823608,0.0,0.0,10.0,18.0,4.0,2.0,0.090888887643814,0.1891605108976364,-4.967674255371094
HXUICTWMWMKWSJ-UHFFFAOYSA-N,HXUICTWMWMKWSJ,CN(C)CCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O,geom_drugs,True,batch2,-4.863406181335449,0.3019040822982788,3.661198377609253,2.6365408897399902,1.4310369491577148,1.0349820852279663,1.0,1.0,0.5833333134651184,0.0,2.196945905685425,0.0,0.1087086722254753,3.4003565311431885,0.3839878141880035,0.109805129468441,1.0,0.0,0.0,3.0,21.0,4.0,1.0,0.2262857109308242,0.3256566822528839,-4.863406181335449
HXVYFQPQCWTLBN-UHFFFAOYSA-N,HXVYFQPQCWTLBN,C=CCc1ccc(OCCOCCNCCOC)c(OC)c1,geom_drugs,True,batch2,-4.272871971130371,0.2917674779891968,2.156707763671875,2.4403722286224365,1.7088088989257812,1.1140931844711304,1.0,1.0,0.6363636255264282,1.0,1.809629321098328,0.0,0.1137881502509117,4.049807548522949,0.7691187262535095,0.1363031715154647,1.0,1.0,0.9637494087219238,18.0,25.0,3.0,5.0,0.0,0.1984024345874786,-4.272871971130371
HXWMJCVKQZTZNF-UHFFFAOYSA-N,HXWMJCVKQZTZNF,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1F,geom_drugs,True,batch2,-6.462221622467041,0.2827081382274627,4.118185997009277,5.460907459259033,2.4613890647888184,1.0415197610855105,1.0,1.0,0.5416666865348816,1.0,2.0614445209503174,0.0,0.0890663638710975,4.356245040893555,0.3854085803031921,0.1244130954146385,0.8255884051322937,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.1692210882902145,-6.462221622467041
HXWUHNOLJOYJSW-UHFFFAOYSA-N,HXWUHNOLJOYJSW,CCOC(=O)C1(CCOC)CCN(Cc2ccncc2)CC1,geom_drugs,True,batch2,-4.879452705383301,0.2627712488174438,3.193121671676636,4.101442337036133,1.81633722782135,1.085189938545227,1.0,1.0,0.5909090638160706,0.0,2.386864185333252,0.0,0.0260043572634458,4.535099506378174,0.2474965155124664,0.0812096446752548,0.6052356362342834,0.0,0.0,5.0,23.0,2.0,2.0,0.0,0.1579181998968124,-4.879452705383301
HXZWYBBHOKXVIN-UHFFFAOYSA-N,HXZWYBBHOKXVIN,O=C(Nc1cccc(F)c1)c1cccnc1N1CCOCC1,geom_drugs,True,batch2,-3.159244537353516,0.2298481166362762,4.199288368225098,4.119605541229248,0.6692342758178711,0.9487025141716005,0.9057395458221436,0.8183004260063171,0.5,1.0,1.9506711959838867,0.0,0.0,4.7185587882995605,0.3399081528186798,0.0,0.4340706765651703,0.0,0.0,7.0,14.0,1.0,3.0,0.0,0.4586178362369537,-3.159244537353516
HXZZKTRUJKHCJT-UHFFFAOYSA-N,HXZZKTRUJKHCJT,O=C(Cn1cnc2ccccc21)NCCCN1CCOCC1,geom_drugs,True,batch2,-6.014070510864258,0.2542052567005157,2.81007981300354,4.257518291473389,2.7437548637390137,1.0231971740722656,1.0,0.94516521692276,0.6363636255264282,0.0,2.337277173995972,0.0,0.0010395237477496,7.246109485626221,0.0,0.1245441809296608,0.5270307660102844,0.0,0.0,2.0,18.0,4.0,2.0,0.0,0.3090905845165252,-6.014070510864258
HYBMZZFBUHWONT-UHFFFAOYSA-N,HYBMZZFBUHWONT,CCN(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO,geom_drugs,True,batch2,-5.1003098487854,0.2304122447967529,3.6711747646331774,4.2856621742248535,1.5125653743743896,1.127541184425354,1.0,1.0,0.5,2.0,1.927809238433838,0.0,0.0,2.93853759765625,0.7564328908920288,0.0,1.0,1.0,0.9999253153800964,11.0,23.0,3.0,2.0,0.0,0.1929990947246551,-5.1003098487854
HYELSROIZDFATA-NTUHNPAUSA-N,HYELSROIZDFATA,NC(=O)CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,geom_drugs,True,batch2,-6.187434673309326,0.2424076944589615,0.5570836067199707,1.1947336196899414,2.962796449661255,1.0459641218185425,1.0,1.0,0.6818181872367859,1.0,1.8049821853637693,0.0,0.0,2.7744669914245605,0.0,0.0,0.328197717666626,1.0,0.4023673832416534,10.0,22.0,4.0,2.0,0.2634444534778595,0.1288306713104248,-6.187434673309326
IDHGEPCDBZJWTM-UHFFFAOYSA-N,IDHGEPCDBZJWTM,S=C(Nc1ccccc1Cl)N1CCCC(c2ccccc2)=N1,geom_drugs,True,batch2,-5.349152088165283,0.2436953485012054,4.431459426879883,5.18817138671875,2.7121946811676025,1.0237993001937866,1.0,0.9232904314994812,0.5,1.0,2.009411096572876,0.0,0.0,6.14225435256958,0.2059695720672607,0.0,0.6266248822212219,0.0,0.0,4.0,19.0,2.0,0.0,0.0,0.1431405246257782,-5.349152088165283
IDMZMCJIJIJDQE-UHFFFAOYSA-N,IDMZMCJIJIJDQE,COc1cccc(NC(=O)C(NC2CCCC2)c2ccccc2)c1,geom_drugs,True,batch2,-5.540332794189453,0.241052895784378,4.246716976165772,4.040807247161865,1.1863064765930176,1.1271110773086548,0.9709548354148864,0.7716982960700989,0.4583333432674408,2.0,1.816566705703736,0.0,0.039772804826498,5.382943153381348,0.3746774792671203,0.1309078186750412,1.0,0.0,0.0,3.0,15.0,3.0,3.0,0.0,0.1502530425786972,-5.540332794189453
IDOCAFDEDCINIC-UHFFFAOYSA-O,IDOCAFDEDCINIC,COc1ccc(C[NH+]2CCN(C(=O)c3cccs3)CC2)cc1,geom_drugs,True,batch2,-6.089140892028809,0.3021426200866699,3.706623792648315,3.172981977462769,3.043227434158325,1.0442724227905271,1.0,0.949233889579773,0.5909090638160706,0.0,2.171863555908203,0.0,0.1103399693965911,4.17381477355957,0.5118477940559387,0.1398604214191436,0.4818173050880432,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.1996211111545562,-6.089140892028809
IDQSLXPWVRGAEJ-UHFFFAOYSA-N,IDQSLXPWVRGAEJ,CN(C)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,geom_drugs,True,batch2,-5.376092433929443,0.2620503008365631,3.1110880374908447,3.8402273654937744,1.817476987838745,1.0948817729949951,1.0,1.0,0.625,0.0,2.2357685565948486,0.0,0.0248544048517942,0.7308312654495239,0.9423274397850036,0.1141180619597435,1.0,0.0,0.0,7.0,25.0,4.0,3.0,0.0,0.1338210254907608,-5.376092433929443
IDQYDMZUGLSWKW-UHFFFAOYSA-N,IDQYDMZUGLSWKW,CCNc1nc(SC(C)C(=O)Nc2ccccc2)nc(N(C)C)n1,geom_drugs,True,batch2,-4.89359712600708,0.2403452396392822,1.067050576210022,2.439085006713867,3.2020633220672607,1.1350537538528442,1.0,0.7457547783851624,0.625,1.0,1.9398584365844729,0.0,0.0,1.3749475479125977,0.6329107880592346,0.0,1.0,0.0,0.0,4.0,13.0,6.0,2.0,0.3291428685188293,0.1979761570692062,-4.89359712600708
IDSJCUTUFIJKLA-UHFFFAOYSA-N,IDSJCUTUFIJKLA,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCC(C)C2)c1,geom_drugs,True,batch2,-4.6427836418151855,0.2043445855379104,4.317627906799316,5.190008640289307,2.428499221801758,1.1320430040359497,0.8575721979141235,0.7457547783851624,0.4166666567325592,2.0,1.7655595541000366,0.0,0.021290548145771,3.899226903915405,0.2614427208900451,0.0481172129511833,0.679928719997406,0.0,0.0,2.0,14.0,2.0,2.0,0.0437222234904766,0.1967378407716751,-4.6427836418151855
IDSRCVYHOIRABQ-UHFFFAOYSA-N,IDSRCVYHOIRABQ,Nc1nnc(SCC(=O)OCC(=O)Nc2ccccc2F)s1,geom_drugs,True,batch2,-5.553579330444336,0.2615043520927429,3.8142597675323486,3.888120651245117,1.637459635734558,0.9547526836395264,0.9958924055099488,0.4466391503810882,0.5454545617103577,2.0,1.97400963306427,0.0,0.0451744645833969,3.5731961727142334,0.3692622184753418,0.0467750914394855,0.5441499352455139,1.0,0.9447458386421204,4.0,8.0,5.0,3.0,0.561904788017273,0.163636177778244,-5.553579330444336
IDTAFJDKZFOCOY-UHFFFAOYSA-N,IDTAFJDKZFOCOY,NC(=O)CN1CCOCCOCCOCCOCCOCC1,geom_drugs,True,batch2,-3.761634826660156,0.2298438400030136,5.570029258728027,4.54298210144043,-0.5509690046310425,1.106752634048462,0.7811999917030334,0.5244695544242859,0.3636363744735718,0.0,2.25988245010376,0.0,0.0752868130803108,4.393435955047607,0.4521994590759277,0.1074877902865409,0.8268225193023682,0.0,0.0,2.0,11.0,3.0,7.0,0.2029999941587448,0.1439728587865829,-3.761634826660156
IDTDOIBQZXCQIN-UHFFFAOYSA-N,IDTDOIBQZXCQIN,Cc1ccc(NC(=O)C(c2ccc(Cl)cc2)N2CCOCC2)cc1,geom_drugs,True,batch2,-4.989347457885742,0.2504473626613617,3.846153736114502,4.825418472290039,2.2476844787597656,1.1240429878234863,1.0,0.8973469734191895,0.4583333432674408,0.0,2.226292133331299,0.0,0.0,4.553933143615723,0.1617066860198974,0.0,0.5249294638633728,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.2010564655065536,-4.989347457885742
IDTQCNLPWMYNNQ-UHFFFAOYSA-N,IDTQCNLPWMYNNQ,CCC(NC(=S)NCc1ccc(F)cc1)c1ccc(C(C)C)cc1,geom_drugs,True,batch2,-6.0871901512146,0.2400950789451599,4.250998497009277,4.834890365600586,2.34757924079895,1.186781406402588,1.0,1.0,0.5416666865348816,1.0,2.000765323638916,0.0,0.0,6.213834285736084,0.168936625123024,0.0,0.6810941100120544,0.0,0.0,5.0,28.0,1.0,1.0,0.0,0.1882140338420868,-6.0871901512146
IDUTZPOBTCPWKT-UHFFFAOYSA-N,IDUTZPOBTCPWKT,COc1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1,geom_drugs,True,batch2,-4.63542366027832,0.2560826241970062,3.164543628692627,1.7438548803329468,0.7582563757896423,1.073634386062622,1.0,0.7721186280250549,0.5416666865348816,0.0,2.2790122032165527,0.0,0.0104773603379726,1.3356913328170776,0.9811275005340576,0.0249813217669725,1.0,0.0,0.0,6.0,13.0,1.0,2.0,0.0,0.1470235288143158,-4.63542366027832
IDYBEJSFHUJABT-UHFFFAOYSA-N,IDYBEJSFHUJABT,CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CN1CCOCC1,geom_drugs,True,batch2,-4.923751831054688,0.2601246237754822,3.1976301670074463,4.216584205627441,2.6885151863098145,1.1349390745162964,1.0,0.9751774072647096,0.5416666865348816,1.0,1.958909034729004,0.0,0.0439520739018917,2.892171621322632,0.6271528601646423,0.0450057089328765,1.0,0.0,0.0,9.0,21.0,4.0,3.0,0.3707500100135803,0.2721759676933288,-4.923751831054688
IDYDMROROFLLRI-UHFFFAOYSA-O,IDYDMROROFLLRI,Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1C,geom_drugs,True,batch2,-6.038032054901123,0.2978523671627044,2.3876841068267822,3.2039458751678467,3.1043293476104736,1.148301124572754,1.0,1.0,0.6666666865348816,0.0,2.239372730255127,0.0,0.1057808771729469,4.204681396484375,0.6285607814788818,0.1361443847417831,0.3527965247631073,0.0,0.0,11.0,23.0,4.0,3.0,0.0,0.1482360810041427,-6.038032054901123
IEBSMYXHBGUZAM-UHFFFAOYSA-N,IEBSMYXHBGUZAM,CN(C)CC(C)(C)CNC(=S)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,-5.507038593292236,0.2831573784351349,1.7519899606704712,1.1763784885406494,3.0247957706451416,1.1019355058670044,1.0,1.0,0.6818181872367859,0.0,2.2449936866760254,0.0,0.0720373541116714,4.53427791595459,0.3726020753383636,0.1124219596385955,1.0,0.0,0.0,8.0,27.0,3.0,4.0,0.0,0.2016207724809646,-5.507038593292236
IEJNSGVYJIOYRR-UHFFFAOYSA-N,IEJNSGVYJIOYRR,CCOc1ccc(C2Sc3ccccc3NC3=C2C(=O)OC3)cc1,geom_drugs,True,batch2,-4.288186073303223,0.2231678515672683,4.66534948348999,3.598637342453003,1.5462558269500732,1.0621649026870728,0.8794939517974854,0.8235852122306824,0.375,0.0,2.565343856811523,0.0,0.0034624761901795,6.422577381134033,0.344601035118103,0.046443436294794,0.1538726091384887,0.0,0.0,6.0,17.0,1.0,2.0,0.0,0.1447541117668151,-4.288186073303223
IELRCRVJYMJVIW-UHFFFAOYSA-O,IELRCRVJYMJVIW,COc1ccc(C[NH+]2CCCC(C(=O)N3CCCC3)C2)cc1,geom_drugs,True,batch2,-5.846245765686035,0.3093742728233337,3.1583313941955566,3.836348533630371,2.019501209259033,1.0786809921264648,1.0,1.0,0.5909090638160706,0.0,2.242231607437134,0.0,0.1292111426591873,3.8188068866729736,0.4461903274059295,0.142192006111145,1.0,0.0,0.0,4.0,27.0,3.0,2.0,0.0,0.2079083621501922,-5.846245765686035
IESPSMKGNBHIGL-UHFFFAOYSA-N,IESPSMKGNBHIGL,CCc1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1,geom_drugs,True,batch2,-5.547187805175781,0.2539359331130981,4.354758262634277,4.984311580657959,1.950698614120484,0.9448888897895812,0.9588425755500792,0.8973469734191895,0.4545454680919647,0.0,2.1097252368927,0.0,0.0,4.435713768005371,0.5198186039924622,0.0,1.0,0.0,0.0,4.0,18.0,1.0,0.0,0.1361944377422332,0.1373535245656967,-5.547187805175781
IESPXOJBGIZSPC-NXVVXOECSA-N,IESPXOJBGIZSPC,CN1CCN(C/C(=C2/N=C(c3ccccc3)OC2=O)N(C)C)CC1,geom_drugs,True,batch2,-5.3166913986206055,0.2389352321624755,0.3892182111740112,1.683954119682312,3.242283821105957,1.1206881999969482,1.0,1.0,0.75,3.0,2.060744285583496,0.0,0.0410036221146583,2.9886178970336914,0.2766783833503723,0.0829284489154815,0.9738208651542664,0.0,0.0,14.0,23.0,5.0,3.0,0.0,0.4744057655334472,-5.3166913986206055
IESWMFRLFQDMQM-UHFFFAOYSA-O,IESWMFRLFQDMQM,COc1ccc(C2N=C(N)N=C(N)[NH+]2c2ccccc2)cc1OC,geom_drugs,True,batch2,-3.387845754623413,0.1685621589422226,5.45771598815918,6.427259922027588,2.0400702953338623,1.0638853311538696,0.7075452208518982,0.6460495591163635,0.3333333432674408,1.0,2.0951387882232666,0.0,0.0,5.146229267120361,0.5154324173927307,0.0,0.6353403925895691,0.0,0.0,1.0,10.0,1.0,0.0,0.0944285690784454,0.1354974657297134,-3.387845754623413
IEXAGVMLVUVKQB-UHFFFAOYSA-N,IEXAGVMLVUVKQB,NS(=O)(=O)c1ccccc1NC(=S)Nc1ccccc1S(N)(=O)=O,geom_drugs,True,batch2,-3.032264232635498,0.1499310880899429,6.127042293548584,6.47971248626709,1.7316884994506836,1.0697060823440552,0.6337834596633911,0.5463443398475647,0.2916666567325592,1.0,1.7698431015014648,0.0,0.0,9.385930061340332,0.0,0.0,0.6714472770690918,0.0,0.0,1.0,10.0,1.0,2.0,0.1757916659116745,0.2145098000764846,-3.032264232635498
IEXVJACTIFDGKO-UHFFFAOYSA-N,IEXVJACTIFDGKO,O=C(Nc1ccnn1C1CCN(C2CCC2)CC1)c1ccccc1,geom_drugs,True,batch2,-5.833074569702148,0.2679631412029266,3.651956558227539,4.542504787445068,3.220078468322754,1.1150680780410769,1.0,1.0,0.5416666865348816,1.0,2.0834944248199463,0.0,0.0609172396361827,2.3504223823547363,0.0,0.1459273546934127,0.4915028512477875,0.0,0.0,4.0,26.0,3.0,1.0,0.0,0.2138404250144958,-5.833074569702148
IEYYHPDRNFTJJI-UHFFFAOYSA-N,IEYYHPDRNFTJJI,N#CNC(=Nc1ccccc1)SCc1ccc(C(=O)O)cc1,geom_drugs,True,batch2,-4.695949077606201,0.2586793005466461,3.491276264190674,4.595631122589111,2.4137954711914062,0.9757419228553772,1.0,0.7457547783851624,0.5454545617103577,0.0,2.2229764461517334,0.0,0.0,2.612147331237793,0.0397757142782211,0.0,0.4554065763950348,0.0,0.0,5.0,14.0,3.0,1.0,0.2547999918460846,0.1846979409456253,-4.695949077606201
IEZYRBSIUKLLAL-UHFFFAOYSA-N,IEZYRBSIUKLLAL,CN(C)N1C(N)=C(C#N)C(c2ccc(Cl)cc2)C2=C1CCCC2=O,geom_drugs,True,batch2,-4.716485500335693,0.1761257797479629,4.683347225189209,3.614849328994751,1.4986289739608765,1.1002436876296997,0.7814270853996277,0.7814270853996277,0.375,2.0,1.939849853515625,0.0,0.0,4.997654438018799,0.5897223949432373,0.0,1.0,0.0,0.0,8.0,13.0,0.0,1.0,0.0,0.1709164977073669,-4.716485500335693
IFAFCECVQPUVJH-UHFFFAOYSA-N,IFAFCECVQPUVJH,CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCC(C)CC1,geom_drugs,True,batch2,-3.599120855331421,0.3053208589553833,4.515254020690918,5.123115062713623,1.7459685802459717,1.1731326580047607,1.0,0.927359104156494,0.375,0.0,2.341116189956665,0.0,0.1226349100470542,3.2095754146575928,0.5845352411270142,0.1226377189159393,1.0,0.0,0.0,5.0,20.0,1.0,1.0,0.0,0.1187292784452438,-3.599120855331421
IFCUXJZPWXXULG-UHFFFAOYSA-N,IFCUXJZPWXXULG,Cc1cc(Br)c(NC(=O)CN(C)CCOc2ccccc2)c(Br)c1,geom_drugs,True,batch2,-5.576002597808838,0.2648968398571014,2.642888307571411,3.531522989273072,3.132784128189087,1.188243746757507,1.0,1.0,0.625,0.0,2.2457497119903564,0.0,0.0329007394611835,4.431938171386719,0.2331587821245193,0.0961644873023033,1.0,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.204382061958313,-5.576002597808838
IFDGOEYBKUBECO-UHFFFAOYSA-N,IFDGOEYBKUBECO,COc1ccc(C2NC(=S)NC(C)=C2C(=O)N2CCOCC2)cc1,geom_drugs,True,batch2,-4.994772434234619,0.240649476647377,3.359596014022827,4.18671178817749,1.689123511314392,1.1077849864959717,1.0,1.0,0.5833333134651184,1.0,1.997557997703552,0.0,0.0,3.5970191955566406,0.0,0.0,0.5648783445358276,0.0,0.0,11.0,23.0,4.0,4.0,0.0314444452524185,0.1599660664796829,-4.994772434234619
IFDHPVUYHKWBBF-UHFFFAOYSA-N,IFDHPVUYHKWBBF,CCCN1C(=O)c2ccccc2NC1c1ccc(O)c(OCC)c1,geom_drugs,True,batch2,-5.767076015472412,0.2408517301082611,3.539458036422729,4.61575984954834,2.272246122360229,1.0956271886825562,1.0,0.94516521692276,0.5416666865348816,1.0,1.8654528856277464,0.0,0.0,9.335166931152344,0.1591464877128601,0.0,0.0658997595310211,0.0,0.0,7.0,18.0,3.0,2.0,0.0179999992251396,0.1513294130563736,-5.767076015472412
IFHZHCXWUMUXSF-UHFFFAOYSA-N,IFHZHCXWUMUXSF,Cc1ccc(SCC(=O)Nc2ccccc2N2CCOCC2)cc1,geom_drugs,True,batch2,-5.124832630157471,0.2503528594970703,3.243220806121826,3.2884349822998047,1.3755124807357788,1.134136199951172,1.0,0.9711086750030518,0.5416666865348816,0.0,2.221235752105713,0.0,0.0,3.6891720294952393,0.361880213022232,0.0,0.9455456733703612,0.0,0.0,10.0,19.0,2.0,3.0,0.0,0.1625985652208328,-5.124832630157471
IFJCCPHFKOCIFW-UHFFFAOYSA-N,IFJCCPHFKOCIFW,CNC(=S)N(CCc1c(C)[nH]c2ccc(Cl)cc12)Cc1cccs1,geom_drugs,True,batch2,-5.456610679626465,0.2322617322206497,4.426262378692627,4.693236827850342,1.6185243129730225,1.1781505346298218,0.9685714244842528,0.8811323046684265,0.4583333432674408,1.0,1.701167345046997,0.0,0.0,7.88399076461792,0.0,0.0,0.7921731472015381,0.0,0.0,4.0,14.0,1.0,2.0,0.0,0.2003654390573501,-5.456610679626465
IFJRSAFWRBMUOI-UHFFFAOYSA-N,IFJRSAFWRBMUOI,CCC(Oc1ccccc1)C(=O)NCCCN1CCOCC1,geom_drugs,True,batch2,-5.158209800720215,0.2627749741077423,0.9847388863563538,2.055974245071411,3.421938896179199,1.086910367012024,1.0,1.0,0.6363636255264282,0.0,2.319546222686768,0.0,0.0260993372648954,5.138250350952148,0.0,0.1335212737321853,0.7796458005905151,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.1471280306577682,-5.158209800720215
IFKLAQQSCNILHL-QHAWAJNXSA-N,IFKLAQQSCNILHL,Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3,geom_drugs,True,batch2,-5.468408584594727,0.2769122719764709,4.606841087341309,5.015947341918945,1.2036999464035034,1.154551982879639,1.0,1.0,0.4583333432674408,2.0,1.860161185264588,0.0,0.1037710383534431,2.690486431121826,0.7565885782241821,0.1107292398810386,1.0,0.0,0.0,7.0,22.0,2.0,2.0,0.0,0.1913121938705444,-5.468408584594727
IFMJBHPQPAUJRR-UHFFFAOYSA-N,IFMJBHPQPAUJRR,CCOC(=O)c1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1,geom_drugs,True,batch2,-5.841792583465576,0.2494284361600875,2.827343463897705,3.982974052429199,2.357550859451294,0.9719569683074952,1.0,0.7935730814933777,0.6818181872367859,1.0,2.0307774543762207,0.0,0.0004128464788664,7.554042339324951,0.171429768204689,0.0472164377570152,0.2345778197050094,1.0,0.9748358130455016,6.0,14.0,5.0,2.0,0.6053571701049805,0.1219007894396781,-5.841792583465576
IFNHLOQJJALAGF-UHFFFAOYSA-N,IFNHLOQJJALAGF,Cc1ccc2oc(C(=O)NCC(c3ccco3)N(C)C)c(C)c2c1,geom_drugs,True,batch2,-5.922404766082764,0.3161976039409637,0.9019882678985596,1.2112690210342407,2.569923639297486,1.1046308279037476,1.0,1.0,0.7083333134651184,0.0,2.341290235519409,0.0,0.1455563604831695,3.217606782913208,0.3351418077945709,0.1455676406621933,1.0,0.0,0.0,9.0,21.0,4.0,4.0,0.0,0.125053197145462,-5.922404766082764
IFNZQRRLTADPGF-UHFFFAOYSA-N,IFNZQRRLTADPGF,CCNS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,geom_drugs,True,batch2,-4.036388397216797,0.2516202330589294,4.034950733184815,3.270314931869507,0.2862169146537781,1.0655196905136108,1.0,0.8235852122306824,0.5454545617103577,0.0,2.2557060718536377,0.0,0.0,2.6247482299804688,0.0,0.0,0.5533627867698669,1.0,0.5323140621185303,10.0,17.0,3.0,3.0,0.1621666699647903,0.3294799029827118,-4.036388397216797
IFOPSBBKUCWPSA-UHFFFAOYSA-N,IFOPSBBKUCWPSA,O=C(CN1CCCCC1)Nc1ccccc1Oc1ccccc1,geom_drugs,True,batch2,-5.494066715240479,0.2413771599531173,4.456557750701904,4.30889892578125,0.3075526654720306,1.0669820308685305,1.0,0.8932783007621765,0.52173912525177,2.0,1.8419946432113647,0.0,0.0217895284295082,5.664975166320801,0.5459138751029968,0.0995295792818069,1.0,0.0,0.0,6.0,16.0,2.0,3.0,0.0,0.1412810385227203,-5.494066715240479
IFQGGAHTPJSUOS-UHFFFAOYSA-N,IFQGGAHTPJSUOS,Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1,geom_drugs,True,batch2,-4.6890482902526855,0.2514763474464416,0.6580793857574463,1.833061575889588,3.1030280590057373,1.0699927806854248,1.0,0.6938678622245789,0.625,0.0,2.3144357204437256,0.0,0.0,4.2052764892578125,0.3405658304691314,0.0,0.730894148349762,0.0,0.0,7.0,12.0,6.0,4.0,0.4621428549289703,0.1901988238096237,-4.6890482902526855
IFROUXZTWMUQPG-UHFFFAOYSA-N,IFROUXZTWMUQPG,CSc1ccc(CN2CCCC(CO)(Cc3ccccc3)C2)cc1,geom_drugs,True,batch2,-5.9312744140625,0.2706757187843323,4.343328952789307,3.0989253520965576,0.2311563789844513,1.2035555839538574,1.0,1.0,0.5,1.0,1.7890913486480713,0.0,0.0680327266454696,4.781071186065674,0.5082123279571533,0.1270950436592102,1.0,0.0,0.0,9.0,22.0,1.0,2.0,0.0,0.1939399987459182,-5.9312744140625
IFSWCUVROCICDI-UHFFFAOYSA-N,IFSWCUVROCICDI,CN1CCC(CNC(=O)Nc2ccccc2)(c2ccccc2)CC1,geom_drugs,True,batch2,-4.226363182067871,0.2609894275665283,4.7065253257751465,3.75841236114502,2.479431629180908,1.137949824333191,1.0,1.0,0.4166666567325592,1.0,1.9828897714614868,0.0,0.0459271818399429,4.659506320953369,0.5796548128128052,0.0782255753874778,0.219892606139183,1.0,0.9524447321891784,12.0,21.0,0.0,3.0,0.0,0.1622238457202911,-4.226363182067871
IFTHHVIKAXMTQT-XMHGGMMESA-N,IFTHHVIKAXMTQT,O=[N+]([O-])c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,-5.311323165893555,0.2778310775756836,1.2813698053359983,2.3706204891204834,3.3497209548950195,1.0837275981903076,1.0,1.0,0.5833333134651184,0.0,2.208836078643799,0.0,0.0593945905566215,5.011582851409912,0.307270348072052,0.1349172294139862,0.851447582244873,0.0,0.0,8.0,23.0,3.0,0.0,0.016499999910593,0.1239972040057182,-5.311323165893555
IFTMJNPGJMLAFH-UHFFFAOYSA-N,IFTMJNPGJMLAFH,COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1CCCCC1,geom_drugs,True,batch2,-5.395911693572998,0.2496895045042038,3.862886667251587,3.997852087020874,0.8709378838539124,1.1167311668395996,1.0,0.8714034557342529,0.5416666865348816,2.0,1.9062200784683228,0.0,0.0425771176815032,4.571786880493164,0.4829145073890686,0.068153791129589,1.0,0.0,0.0,6.0,17.0,4.0,5.0,0.1628571450710296,0.1710291504859924,-5.395911693572998
IFUYBZODTUOOKR-UHFFFAOYSA-O,IFUYBZODTUOOKR,CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)ccc1OC,geom_drugs,True,batch2,-5.447033882141113,0.2675837278366089,2.8467044830322266,3.504441499710083,1.8252902030944824,1.0594981908798218,1.0,1.0,0.6521739363670349,0.0,2.2287213802337646,0.0,0.0349999964237213,4.9846720695495605,0.0,0.155206874012947,0.0966711044311523,0.0,0.0,7.0,26.0,3.0,2.0,0.0,0.1501170098781585,-5.447033882141113
IFZHSFXLDNNMOM-UHFFFAOYSA-N,IFZHSFXLDNNMOM,COc1ccc(CN2CCN(c3ncccn3)CC2)c(C)c1C,geom_drugs,True,batch2,-5.709665775299072,0.2630481719970703,3.019917726516724,3.061479091644287,1.3229563236236572,1.087197184562683,1.0,1.0,0.6086956262588501,0.0,2.289224624633789,0.0,0.0267205573618412,4.518380641937256,0.0,0.0825259163975715,0.1990991234779358,0.0,0.0,5.0,23.0,4.0,3.0,0.0,0.133789449930191,-5.709665775299072
IGBHXTQLGVRFFX-UHFFFAOYSA-N,IGBHXTQLGVRFFX,O=C(Nc1ccc2c(c1)CN(Cc1ccco1)CC2)C1CCCO1,geom_drugs,True,batch2,-5.841311454772949,0.3158403933048248,1.176119685173035,0.9271166920661926,2.993804693222046,1.084100365638733,1.0,1.0,0.5833333134651184,0.0,2.1254096031188965,0.0,0.1438793838024139,3.279621839523315,0.3800587058067322,0.1441075950860977,0.4314002692699432,0.0,0.0,11.0,21.0,3.0,4.0,0.0,0.1288499236106872,-5.841311454772949
IGCFWHRVLUAMOM-UHFFFAOYSA-N,IGCFWHRVLUAMOM,COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C)cs1)C(F)(F)F,geom_drugs,True,batch2,-4.424505233764648,0.209638625383377,4.509850978851318,4.220470905303955,0.7907058000564575,1.0001720190048218,0.8524244427680969,0.47258260846138,0.4166666567325592,1.0,2.085007905960083,0.0,0.00185970030725,5.954659938812256,0.1944089233875274,0.0247939601540565,0.0159982722252607,0.0,0.0,7.0,9.0,4.0,3.0,0.3186666667461395,1.0,-4.424505233764648
IGEFMKNAQJPRFA-YBFXNURJSA-N,IGEFMKNAQJPRFA,COc1cc(/C=N/Nc2ccccn2)ccc1OCC(C)C,geom_drugs,True,batch2,-4.787638187408447,0.2431374341249466,1.2650054693222046,2.4374942779541016,2.808835506439209,1.032401442527771,1.0,0.8195165395736694,0.5909090638160706,1.0,2.098087310791016,0.0,0.0,3.729971885681152,0.0,0.0,0.23267462849617,0.0,0.0,6.0,15.0,4.0,1.0,0.0,0.2498741596937179,-4.787638187408447
IGFDWKFTWISJQF-UHFFFAOYSA-N,IGFDWKFTWISJQF,CNC(=S)N1N=C(c2ccc(OC)cc2)CC1c1ccccc1Cl,geom_drugs,True,batch2,-5.391972064971924,0.2404631525278091,3.098259925842285,4.220846652984619,2.3797764778137207,1.1225519180297852,1.0,0.9711086750030518,0.5416666865348816,1.0,1.777612328529358,0.0,0.0,6.216512203216553,0.1335280090570449,0.0,0.4879182875156402,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1305430978536605,-5.391972064971924
IGFITIBRCPPFTB-UHFFFAOYSA-N,IGFITIBRCPPFTB,CCOC(=O)c1sc2nc(C)nc(NC3CCC(O)CC3)c2c1C,geom_drugs,True,batch2,-5.2419023513793945,0.249873399734497,3.0228404998779297,3.991888999938965,2.537442922592163,1.125935435295105,1.0,0.94516521692276,0.6666666865348816,1.0,1.9878475666046145,0.0,0.0209896825253963,1.386052131652832,0.6090613007545471,0.0477812252938747,0.6393742561340332,0.0,0.0,6.0,17.0,5.0,3.0,0.3380555510520935,0.4426556825637817,-5.2419023513793945
IGIZMOMXCYQAAX-UHFFFAOYSA-N,IGIZMOMXCYQAAX,Cc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2ncnn21,geom_drugs,True,batch2,-5.9252095222473145,0.2459774017333984,3.67629599571228,2.8111846446990967,1.5662126541137695,0.9974480271339417,1.0,1.0,0.6363636255264282,1.0,1.6959291696548462,0.0,0.0,2.911939144134521,0.7169731259346008,0.0,0.4974955022335052,1.0,0.3486947119235992,9.0,22.0,3.0,2.0,0.0,0.2455053031444549,-5.9252095222473145
IGJSJSQDHSUTAK-VCHYOVAHSA-N,IGJSJSQDHSUTAK,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(F)cc1,geom_drugs,True,batch2,-4.689311027526856,0.2517609596252441,1.3255877494812012,2.110081672668457,3.110502481460572,1.061476707458496,1.0,0.7716982960700989,0.5833333134651184,0.0,2.2761940956115723,0.0,0.0,3.12618088722229,0.0,0.0,0.7052391767501831,0.0,0.0,4.0,15.0,5.0,2.0,0.094722218811512,0.1509745717048645,-4.689311027526856
IGOJKWAEYOPVQD-UHFFFAOYSA-N,IGOJKWAEYOPVQD,CC(C)=CCN1CCN(Cc2ccc3nsnc3c2)CC1CCO,geom_drugs,True,batch2,-5.716457843780518,0.2760228812694549,2.6024057865142822,1.676740050315857,1.632850170135498,1.1809605360031128,1.0,1.0,0.6666666865348816,1.0,1.8009765148162842,0.0,0.0798051431775093,4.690228462219238,0.6241807341575623,0.1390429884195327,0.4866217076778412,1.0,0.9343128204345704,13.0,23.0,4.0,2.0,0.0,0.1148292869329452,-5.716457843780518
IGTLUDLAIIJCHP-UHFFFAOYSA-N,IGTLUDLAIIJCHP,CCOC(=O)N1CCc2c(sc3nc(SC(C)C)n(N)c(=O)c23)C1,geom_drugs,True,batch2,-6.57488489151001,0.2492633461952209,0.5938488245010376,1.582572340965271,2.983644962310791,1.1221505403518677,1.0,0.9192217588424684,0.7083333134651184,2.0,1.9367327690124512,0.0,0.0417685583233833,3.7042949199676514,0.6852163672447205,0.0445103719830513,0.3937644958496094,0.0,0.0,7.0,16.0,6.0,3.0,0.4350000023841858,0.8802706599235535,-6.57488489151001
IGTSQBLWOUAGOA-UHFFFAOYSA-N,IGTSQBLWOUAGOA,CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2CC1C,geom_drugs,True,batch2,-5.639214038848877,0.2936282455921173,3.030003070831299,3.358538627624512,1.5094596147537231,1.1499067544937134,1.0,1.0,0.5833333134651184,1.0,1.9892758131027224,0.0,0.118637628853321,3.8308162689208975,0.8535683155059814,0.1310469955205917,1.0,1.0,0.8605461120605469,14.0,27.0,2.0,2.0,0.0051666665822267,0.2546199560165405,-5.639214038848877
IGUGITXZXOZVEI-UHFFFAOYSA-N,IGUGITXZXOZVEI,O=C(NC(=S)NCCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-4.660337448120117,0.3019819557666778,0.4937207102775574,1.972143292427063,3.243368148803711,1.1053476333618164,1.0,0.94516521692276,0.625,0.0,2.222414493560791,0.0,0.1139907464385032,4.023492336273193,0.4655267000198364,0.135050967335701,1.0,1.0,0.6903687715530396,5.0,18.0,4.0,3.0,0.3061666786670685,0.0910743847489357,-4.660337448120117
IGVAYTZHBVOCSO-UHFFFAOYSA-O,IGVAYTZHBVOCSO,O=C(C[N+]12CCN(CC1)CC2)NCCc1ccc(Cl)cc1Cl,geom_drugs,True,batch2,-6.50502872467041,0.2509295642375946,0.8451609015464783,2.420597076416016,3.0786900520324707,1.091641545295715,1.0,1.0,0.7727272510528564,0.0,2.1847431659698486,0.0,0.0,3.204718589782715,0.4713376760482788,0.0,0.588090181350708,0.0,0.0,3.0,25.0,3.0,1.0,0.0,0.4036796689033508,-6.50502872467041
IGVGRNICLSNTAA-UHFFFAOYSA-N,IGVGRNICLSNTAA,CCC(C)Nc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,geom_drugs,True,batch2,-7.765906810760498,0.2565573155879974,2.27001690864563,3.400247097015381,2.7515718936920166,1.04504656791687,1.0,1.0,0.7727272510528564,2.0,1.735944151878357,0.0,0.0535677038133144,3.215612411499023,0.4777047038078308,0.0535709671676158,1.0,0.0,0.0,9.0,22.0,7.0,3.0,0.7322291731834412,0.4832440018653869,-7.765906810760498
IGVPPRFLTFDATE-UHFFFAOYSA-N,IGVPPRFLTFDATE,CCCCN1CNC(=S)N(c2ccc(C(=O)OCC)cc2)C1,geom_drugs,True,batch2,-4.570652961730957,0.2412540912628173,4.709652900695801,5.529707431793213,2.423657178878784,1.0777634382247925,1.0,0.8535974025726318,0.4545454680919647,1.0,1.898185968399048,0.0,1.3755601457887678e-06,9.442211151123049,0.0,0.0467844791710376,0.4702751636505127,0.0,0.0,8.0,20.0,3.0,1.0,0.0,0.1415015608072281,-4.570652961730957
ITSIPQHOTOMCRU-UHFFFAOYSA-N,ITSIPQHOTOMCRU,CCOc1ccccc1N1CN(C2CCCCC2)CNC1=S,geom_drugs,True,batch2,-5.681562900543213,0.2410182058811187,3.4897773265838623,4.582974433898926,2.3481662273406982,1.087455153465271,1.0,1.0,0.5454545617103577,1.0,2.0267155170440674,0.0,0.0,4.612762451171875,0.4136693775653839,0.0,0.7145131826400757,0.0,0.0,4.0,24.0,3.0,2.0,0.0,0.1765772551298141,-5.681562900543213
ITVDYLHXQXSRMF-UHFFFAOYSA-N,ITVDYLHXQXSRMF,CC(C)OC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,geom_drugs,True,batch2,-4.894712924957275,0.2621534764766693,2.932821035385132,2.197754144668579,2.3205509185791016,1.0927598476409912,1.0,0.9711086750030518,0.625,0.0,2.348005533218384,0.0,0.024991936981678,1.6747506856918335,0.473258912563324,0.0447078719735145,0.7567102313041687,0.0,0.0,3.0,18.0,4.0,2.0,0.586555540561676,0.2293245196342468,-4.894712924957275
ITWYPWSXGRNXEO-UHFFFAOYSA-O,ITWYPWSXGRNXEO,CC(C)c1ccc([NH2+]C2=NCC(=O)N2Cc2cccs2)cc1,geom_drugs,True,batch2,-4.875810146331787,0.2725571393966675,2.429828405380249,2.0030150413513184,2.8343405723571777,1.03621506690979,1.0,1.0,0.6818181872367859,0.0,2.4374101161956787,0.0,0.0436497032642364,3.703554391860962,0.5630913972854614,0.0465063229203224,0.3525267541408539,0.0,0.0,6.0,23.0,3.0,0.0,0.0,0.1308373063802719,-4.875810146331787
ITYFHHUQFCMESC-OQLLNIDSSA-N,ITYFHHUQFCMESC,COc1ccccc1N/C=C1/Sc2cc(Cl)ccc2NC1=O,geom_drugs,True,batch2,-5.846033573150635,0.2586585283279419,0.4773763418197632,1.3003431558609009,3.009181261062622,0.9758853316307068,1.0,1.0,0.7727272510528564,0.0,2.202951192855835,0.0,0.0,1.368571162223816,0.6869583129882812,0.0,1.0,0.0,0.0,2.0,17.0,4.0,3.0,0.0,0.1886689662933349,-5.846033573150635
ITYVQBODKFOESK-UHFFFAOYSA-N,ITYVQBODKFOESK,CC(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1,geom_drugs,True,batch2,-4.28926944732666,0.2555039823055267,0.8662418723106384,1.7545925378799438,2.761884927749634,1.0794552564620972,1.0,0.9232904314994812,0.5909090638160706,1.0,2.076876640319824,0.0,0.0317662470042705,5.532318115234375,0.0,0.123758427798748,0.7881038188934326,1.0,0.676450252532959,5.0,19.0,3.0,2.0,0.0,0.1458523720502853,-4.28926944732666
IUFFLARXVMCHAA-UHFFFAOYSA-N,IUFFLARXVMCHAA,COC(=O)CN(C)C(=O)CC1C(=O)NCCN1CC(C)(C)C,geom_drugs,True,batch2,-6.357572555541992,0.254290759563446,2.1609718799591064,1.5979728698730469,1.92328417301178,1.1029964685440063,1.0,0.8495286703109741,0.6818181872367859,1.0,1.6833877563476562,0.0,0.0301500912755727,1.4287188053131104,0.6101722121238708,0.0660589262843132,1.0,0.0,0.0,8.0,18.0,7.0,4.0,0.3158333301544189,0.2563493549823761,-6.357572555541992
IUFNRUQKRBKPFP-UHFFFAOYSA-N,IUFNRUQKRBKPFP,CCN1CCN(C(c2cccs2)C(C)NC(=O)c2ccco2)CC1,geom_drugs,True,batch2,-4.250182628631592,0.2796537578105926,4.523545742034912,4.466339588165283,1.337619066238403,1.167713284492493,1.0,0.953302562236786,0.4166666567325592,1.0,1.9001989364624023,0.0,0.0877748355269432,4.1511430740356445,0.326983630657196,0.1100509166717529,0.6004446148872375,0.0,0.0,6.0,22.0,2.0,3.0,0.0,0.1387172937393188,-4.250182628631592
IUGHYWZTMURKAN-DEDYPNTBSA-N,IUGHYWZTMURKAN,Cc1ccc(C)c(/C=N/NC(=S)NCCc2ccccc2)c1,geom_drugs,True,batch2,-5.458748817443848,0.2414692938327789,2.594036817550659,3.855599880218506,2.457226276397705,1.07022225856781,1.0,0.9192217588424684,0.6363636255264282,1.0,2.044227838516236,0.0,0.0,2.7347590923309326,0.7055509090423584,0.0,1.0,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.1472104638814926,-5.458748817443848
IUHPWOOFODCLOQ-UHFFFAOYSA-N,IUHPWOOFODCLOQ,O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1Cl,geom_drugs,True,batch2,-4.549483776092529,0.2424900829792022,4.703870296478272,4.608502864837647,0.9260531663894652,1.0094623565673828,0.9506846070289612,0.6339035630226135,0.5454545617103577,0.0,2.254513740539551,0.0,0.0,2.9094412326812744,0.0,0.0,0.5471130013465881,0.0,0.0,3.0,11.0,4.0,0.0,0.348166674375534,0.1824593693017959,-4.549483776092529
IUHWGWXSXUCYMP-UHFFFAOYSA-N,IUHWGWXSXUCYMP,Cc1ccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c(Cl)c1,geom_drugs,True,batch2,-4.7358479499816895,0.2633822858333587,1.2639048099517822,2.3903048038482666,3.0197854042053223,1.0510107278823853,1.0,1.0,0.75,0.0,2.1367759704589844,0.0,0.0248999986797571,1.6316313743591309,0.4995446801185608,0.0460539162158966,0.8732315897941589,0.0,0.0,1.0,19.0,4.0,2.0,0.4554285705089569,0.2695376873016357,-4.7358479499816895
IUKYQHIEPAGFLF-UHFFFAOYSA-N,IUKYQHIEPAGFLF,O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1,geom_drugs,True,batch2,-6.6214141845703125,0.2406424134969711,3.288210153579712,4.725759029388428,2.6129496097564697,1.1113978624343872,1.0,1.0,0.625,1.0,1.7871108055114746,0.0,9.769865573616698e-05,8.434682846069336,0.0,0.1845197081565857,0.2596659362316131,0.0,0.0,8.0,24.0,3.0,0.0,0.2205000072717666,0.2450204789638519,-6.6214141845703125
IULBNVXXQDEHIA-UHFFFAOYSA-N,IULBNVXXQDEHIA,Cc1cc(C)cc(NC(=O)CN2CCc3ccccc3C2)c1,geom_drugs,True,batch2,-4.726757526397705,0.2364992350339889,4.713945388793945,5.141115665435791,3.0663187503814697,1.034121870994568,1.0,0.8973469734191895,0.5,2.0,1.932951092720032,0.0,0.0076978695578873,6.223989009857178,0.0,0.1514443457126617,0.2596884667873382,0.0,0.0,8.0,18.0,2.0,1.0,0.0,0.0867937803268432,-4.726757526397705
IULMBDJZTBAWQT-UHFFFAOYSA-N,IULMBDJZTBAWQT,CC(C)c1nnc(SCC(=O)NCCC2=CCCCC2)n1N,geom_drugs,True,batch2,-6.252846717834473,0.2407260239124298,0.508884608745575,1.2988542318344116,3.102705717086792,1.102824330329895,1.0,0.94516521692276,0.7727272510528564,1.0,1.7588218450546265,0.0,0.0,1.2620388269424438,0.7229399681091309,0.0,0.786076545715332,0.0,0.0,7.0,18.0,6.0,2.0,0.4305000007152557,0.2119639068841934,-6.252846717834473
IUMPKKHXRMESGY-UHFFFAOYSA-N,IUMPKKHXRMESGY,O=C(CN1CCCCC1)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch2,-4.736981391906738,0.2297217100858688,4.995140552520752,5.438755035400391,0.8570420145988464,1.0354121923446655,0.9069556593894958,0.8195165395736694,0.4545454680919647,0.0,2.1348118782043457,0.0,4.96453358209692e-05,8.546089172363281,0.2539768517017364,0.1258968114852905,0.4675604403018951,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1449660211801529,-4.736981391906738
IUNCAZBAFSCGKT-UHFFFAOYSA-N,IUNCAZBAFSCGKT,CN1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1,geom_drugs,True,batch2,-5.215270042419434,0.234765812754631,3.786454916000366,3.129887104034424,3.321141004562378,1.0332616567611694,1.0,0.8195165395736694,0.5454545617103577,3.0,1.8348360061645508,0.0,0.0259552616626024,5.498775482177734,0.5997294783592224,0.0972676426172256,0.5628698468208313,1.0,0.656609833240509,5.0,14.0,2.0,1.0,0.0,0.0916934609413147,-5.215270042419434
IUQGATGMKRAERC-UHFFFAOYSA-N,IUQGATGMKRAERC,O=C(CCN1C(=O)COc2ccccc21)NCCCN1CCCC1,geom_drugs,True,batch2,-5.497154235839844,0.2879893481731415,1.3119311332702637,2.6618130207061768,2.794064283370972,1.1273118257522583,1.0,1.0,0.6666666865348816,0.0,2.159168004989624,0.0,0.0834997147321701,4.600221157073975,0.6163377165794373,0.1363190561532974,0.2840076982975006,0.0,0.0,9.0,24.0,6.0,4.0,0.0313333347439765,0.1576028615236282,-5.497154235839844
IUQYLYYXKZJRJM-MQPNBRSBSA-N,IUQYLYYXKZJRJM,CC1(C)C(CC2OCC(CN3CCCCC3)O2)[C@H]2CC[C@@H]1C2,geom_drugs,True,batch2,-6.071356773376465,0.2480177134275436,2.8682239055633545,2.734779119491577,2.891289710998535,1.140702486038208,1.0,1.0,0.6818181872367859,1.0,1.915635228157044,0.0,0.0171468444168567,5.492652416229248,0.1578313410282135,0.1276159286499023,0.7853051424026489,0.0,0.0,14.0,32.0,2.0,3.0,0.0,0.1709524989128112,-6.071356773376465
IUTIIKZMCJPNSB-UHFFFAOYSA-N,IUTIIKZMCJPNSB,O=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1cccs1,geom_drugs,True,batch2,-5.381048679351807,0.2405891567468643,3.310302257537842,4.486140727996826,2.924114942550659,1.112086057662964,1.0,0.6938678622245789,0.5416666865348816,1.0,2.075655221939087,0.0,0.0,2.163195371627808,0.0516795292496681,0.0,0.5654091238975525,0.0,0.0,4.0,12.0,3.0,1.0,0.0,0.2251439392566681,-5.381048679351807
IUVFYRIBOQBQNS-UHFFFAOYSA-N,IUVFYRIBOQBQNS,O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1cccnc1,geom_drugs,True,batch2,-4.984750270843506,0.2613927721977234,1.732061743736267,2.797070264816284,3.367926359176636,0.9590824246406556,1.0,0.8454599976539612,0.6818181872367859,0.0,2.2421951293945312,0.0,0.0,1.5026531219482422,0.5790033340454102,0.0,0.8661035299301147,0.0,0.0,5.0,16.0,6.0,2.0,0.5308571457862854,0.1996243149042129,-4.984750270843506
IUWNVIZFFAAYND-UHFFFAOYSA-N,IUWNVIZFFAAYND,CCCC(=O)NC(=S)Nc1nc(-c2ccc(OC)cc2)cs1,geom_drugs,True,batch2,-5.1100897789001465,0.2430486530065536,2.6880550384521484,3.511075258255005,2.127994537353516,1.0338925123214722,1.0,0.8932783007621765,0.5909090638160706,1.0,1.9920380115509035,0.0,0.0,6.369624137878418,0.5084332227706909,0.0,0.7606950998306274,0.0,0.0,5.0,15.0,2.0,3.0,0.0216666664928197,0.0905864983797073,-5.1100897789001465
IUXPMIPMLASIDI-UHFFFAOYSA-N,IUXPMIPMLASIDI,Oc1[nH]c2ccc(Br)cc2c1N=NC(=S)NCC1CCCO1,geom_drugs,True,batch2,-5.470413684844971,0.2295962572097778,4.622215270996094,5.215980529785156,1.108361840248108,1.0161433219909668,0.9813329577445984,0.7709025740623474,0.5454545617103577,2.0,1.8771843910217283,0.0,0.0,5.979972839355469,0.2907776832580566,0.0,0.8329623341560364,0.0,0.0,3.0,12.0,3.0,2.0,0.1833333373069763,0.1622445881366729,-5.470413684844971
IVBBPUCRCSFDLZ-UHFFFAOYSA-N,IVBBPUCRCSFDLZ,COc1ccc(NC2CS(=O)(=O)CC2NCc2ccccc2)cc1,geom_drugs,True,batch2,-5.678350925445557,0.2404877990484237,3.9356393814086914,5.343424320220947,2.281477928161621,1.120315432548523,1.0,0.9970521926879884,0.5,1.0,1.839097499847412,0.0,0.0,5.049185276031494,0.0345160253345966,0.0,0.326992779970169,0.0,0.0,3.0,20.0,2.0,2.0,0.0495333336293697,0.1848596632480621,-5.678350925445557
IVHIPLRGVAMLTG-UHFFFAOYSA-N,IVHIPLRGVAMLTG,Cc1occc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch2,-6.215842247009277,0.2466960847377777,1.0632842779159546,0.8754235506057739,2.803156852722168,0.9909677505493164,1.0,1.0,0.7272727489471436,1.0,1.940844178199768,0.0,0.0,2.747847080230713,0.0,0.0,0.7305325269699097,1.0,0.5875332355499268,10.0,23.0,4.0,3.0,0.0,0.1605772376060485,-6.215842247009277
IVICYBOWSBXURO-UHFFFAOYSA-N,IVICYBOWSBXURO,CCNc1nc(NC(C)(C)C)nc(N(CC)n2cnnc2)n1,geom_drugs,True,batch2,-4.766341209411621,0.2226453125476837,3.981039047241211,5.112368106842041,2.159460067749023,1.0383082628250122,0.9193869233131408,0.5504130125045776,0.5,1.0,1.906311273574829,0.0,0.0,4.531668663024902,0.1886078119277954,0.0,0.6733182668685913,0.0,0.0,8.0,12.0,6.0,0.0,0.4075555503368377,0.1720381826162338,-4.766341209411621
IVJSEOQGXQYGDY-UHFFFAOYSA-N,IVJSEOQGXQYGDY,Cn1cc(CNCCN2CCCCC2=O)c(-c2cccc(Cl)c2)n1,geom_drugs,True,batch2,-5.949823379516602,0.2772678434848785,3.591191291809082,4.975845813751221,2.4800078868865967,1.145089626312256,1.0,1.0,0.5,1.0,2.0193936824798584,0.0,0.0822144746780395,4.620054244995117,0.3095601201057434,0.1361108869314193,1.0,0.0,0.0,9.0,23.0,3.0,2.0,0.0,0.2174440920352935,-5.949823379516602
IVKKTHHOCWGGHX-UHFFFAOYSA-N,IVKKTHHOCWGGHX,Cc1ccc(Cl)cc1NC(=S)N1CCC(c2ccccc2)C1,geom_drugs,True,batch2,-5.778952121734619,0.2515925765037536,4.188728332519531,4.883132457733154,2.755920886993408,1.066351294517517,1.0,1.0,0.5,0.0,2.1074554920196533,0.0,0.0,5.847209930419922,0.2030589133501052,0.0,0.3796200752258301,0.0,0.0,4.0,22.0,1.0,2.0,0.0,0.2041295319795608,-5.778952121734619
IVLHCENRXRAXEK-UHFFFAOYSA-N,IVLHCENRXRAXEK,CC(c1ccccc1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch2,-5.027103424072266,0.2506047189235687,3.961056470870972,3.272427082061768,1.6737220287322998,1.1109390258789062,1.0,1.0,0.5,0.0,2.2946977615356445,0.0,0.0,3.824376821517944,0.7687068581581116,0.0,0.691038966178894,0.0,0.0,7.0,22.0,2.0,2.0,0.1342500001192093,0.2071330398321151,-5.027103424072266
IVMYVAWIWOCGTR-UHFFFAOYSA-N,IVMYVAWIWOCGTR,Cc1cccc(NC(=S)NCCc2ccc3c(c2)OCCO3)c1C,geom_drugs,True,batch2,-5.519399642944336,0.2403969913721084,4.507429122924805,5.2223310470581055,2.623322010040283,1.129146933555603,1.0,0.8973469734191895,0.4583333432674408,1.0,1.866677522659301,0.0,0.0,4.944182872772217,0.14813132584095,0.0,0.9830899834632874,0.0,0.0,8.0,18.0,1.0,1.0,0.0,0.1163298413157463,-5.519399642944336
IVOMOUWHDPKRLL-UHFFFAOYSA-N,IVOMOUWHDPKRLL,Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1O,geom_drugs,True,batch2,-7.227332592010498,0.2698867917060852,1.8857741355896,1.7695564031600952,2.8078341484069824,0.8924731016159058,1.0,0.8195165395736694,0.7727272510528564,1.0,1.7503960132598877,0.0,0.0,5.778642654418945,0.5928530693054199,0.0,0.2860285639762878,0.0,0.0,5.0,14.0,8.0,4.0,1.0,0.2272598445415496,-7.227332592010498
IVQOFBKHQCTVQV-UHFFFAOYSA-O,IVQOFBKHQCTVQV,CC[NH+](CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch2,-4.02472734451294,0.2523837983608246,3.418263912200928,3.864927053451538,1.5807723999023438,1.1599140167236328,1.0,1.0,0.5833333134651184,1.0,2.0925095081329346,0.0,0.0271005984395742,1.9526854753494265,0.1488880366086959,0.0799699872732162,0.7439277172088623,0.0,0.0,11.0,26.0,3.0,2.0,0.0,0.1555806249380111,-4.02472734451294
IVRGLVBQTOAEGU-UHFFFAOYSA-O,IVRGLVBQTOAEGU,Cc1ccc(S(=O)(=O)N2CCC(N3CC[NH+](C)CC3)CC2)cc1Cl,geom_drugs,True,batch2,-6.006180763244629,0.2964906394481659,0.573978841304779,2.269237518310547,3.2006781101226807,1.2056773900985718,1.0,1.0,0.75,0.0,2.263091325759888,0.0,0.1031844913959503,3.892537832260132,0.5644207000732422,0.1163288131356239,0.985673189163208,0.0,0.0,5.0,26.0,4.0,1.0,0.0,0.1568508595228195,-6.006180763244629
IVUNHUYTLCBANJ-UHFFFAOYSA-N,IVUNHUYTLCBANJ,COc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1,geom_drugs,True,batch2,-5.1414971351623535,0.2409202754497528,2.2310941219329834,3.229220628738404,1.8925315141677856,1.0921003818511963,1.0,1.0,0.6666666865348816,1.0,2.023841142654419,0.0,0.0,5.393136501312256,0.2292749136686325,0.0,0.6437147855758667,0.0,0.0,6.0,22.0,3.0,3.0,0.0655833333730697,0.1798499822616577,-5.1414971351623535
IVVLDNNTNMUFHJ-UHFFFAOYSA-N,IVVLDNNTNMUFHJ,CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1,geom_drugs,True,batch2,-6.351759433746338,0.2308560460805893,2.0088798999786377,3.476760149002075,2.7874550819396973,1.0953978300094604,1.0,1.0,0.7083333134651184,2.0,1.843759536743164,0.0,0.0,3.9134559631347656,0.290269672870636,0.0,0.680122435092926,0.0,0.0,6.0,19.0,6.0,2.0,0.4873749911785126,0.6763856410980225,-6.351759433746338
IVZMEVTZCNEYMJ-UHFFFAOYSA-O,IVZMEVTZCNEYMJ,Cc1nc2c3cc(F)ccc3n(CC[NH+]3CCCCC3)c2s1,geom_drugs,True,batch2,-3.934335231781006,0.3054181933403015,4.782487869262695,4.083081245422363,0.297557920217514,1.027985692024231,1.0,0.927359104156494,0.5,0.0,2.358898878097534,0.0,0.1155652478337287,3.2972357273101807,0.520118236541748,0.1158387288451194,1.0,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.1087497919797897,-3.934335231781006
IWDXXTGTBGEVLM-KPSZGOFPSA-N,IWDXXTGTBGEVLM,Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)c1O,geom_drugs,True,batch2,-5.102306842803955,0.2743961215019226,4.297775268554688,5.317856311798096,2.952371835708618,1.1003010272979736,1.0,0.7716982960700989,0.5,1.0,2.06379771232605,0.0,0.0747290775179863,3.59871244430542,0.0,0.1555176675319671,0.4873856008052826,0.0,0.0,5.0,15.0,4.0,2.0,0.3307777643203735,0.0988126993179321,-5.102306842803955
IWELQSHVPXXCIO-UHFFFAOYSA-N,IWELQSHVPXXCIO,CN(C)C1(CNC(=O)Nc2ccc(Cl)c(Cl)c2)CCCCC1,geom_drugs,True,batch2,-6.300469398498535,0.259571373462677,1.2035564184188845,2.5081727504730225,3.2739856243133545,1.1109390258789062,1.0,1.0,0.7727272510528564,0.0,2.308136463165283,0.0,0.0199258960783481,0.9204096794128418,0.8815372586250305,0.0730506628751754,1.0,1.0,0.383667528629303,13.0,31.0,4.0,3.0,0.0,0.2072793990373611,-6.300469398498535
IWGBPRQEMFHACJ-UHFFFAOYSA-N,IWGBPRQEMFHACJ,O=[n+]1c2c(n([O-])c3cc(F)c(N4CCCC4)cc31)CCCC2,geom_drugs,True,batch2,-5.690089225769043,0.2866426706314087,4.288887023925781,3.080965757369995,0.7903143167495728,0.9619784951210022,1.0,1.0,0.5454545617103577,0.0,2.462836503982544,0.0,0.0572589077055454,5.314162731170654,0.7722647786140442,0.1750381588935852,1.0,0.0,0.0,2.0,21.0,1.0,2.0,0.0,0.1563077121973037,-5.690089225769043
IWHNJFYYLFNRIG-UHFFFAOYSA-N,IWHNJFYYLFNRIG,COc1nc(NCCO)nc(Nc2cc(Cl)ccc2OC)n1,geom_drugs,True,batch2,-6.191924571990967,0.253631442785263,1.162700891494751,1.32226300239563,2.634859085083008,0.9836559295654296,1.0,0.8932783007621765,0.7272727489471436,2.0,1.85150682926178,0.0,0.0356382466852664,2.1918179988861084,0.686055600643158,0.0459487698972225,0.3726581931114197,0.0,0.0,5.0,16.0,6.0,5.0,0.5177500247955322,0.2564797103404999,-6.191924571990967
IWIHIAPXZKRZJV-UHFFFAOYSA-N,IWIHIAPXZKRZJV,CC(C)(C)c1[nH]nc2c1C(c1ccncc1)C(C#N)=C(N)O2,geom_drugs,True,batch2,-3.71935772895813,0.1610590070486068,4.977586269378662,4.898731231689453,0.5176783800125122,0.9729032516479492,0.6078400015830994,0.5463443398475647,0.3181818127632141,0.0,2.376938819885254,0.0,0.0,5.962711811065674,0.3864375948905945,0.0,0.7602494359016418,0.0,0.0,5.0,10.0,1.0,0.0,0.1128055527806282,0.2393847703933715,-3.71935772895813
IWJCPXSOMVMPTO-MKMNVTDBSA-N,IWJCPXSOMVMPTO,CCOC(=O)CC(=O)N/N=C/c1c(N)n(C)c(=O)n(C)c1=O,geom_drugs,True,batch2,-4.338189601898193,0.2525018453598022,4.0116400718688965,3.947223663330078,1.3703398704528809,0.967512547969818,0.94083571434021,0.6241747736930847,0.5,1.0,1.899402022361756,0.0,0.0385555475950241,3.850817203521729,0.4806179404258728,0.0428622178733348,1.0,0.0,0.0,4.0,13.0,5.0,2.0,0.6481666564941406,0.1474176943302154,-4.338189601898193
IWJZMWXXLWXWNA-UHFFFAOYSA-N,IWJZMWXXLWXWNA,CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccs1,geom_drugs,True,batch2,-4.4875807762146,0.2515654265880584,3.933561086654663,4.650382518768311,2.541924953460694,1.1287455558776855,1.0,0.9751774072647096,0.5833333134651184,1.0,1.8985906839370728,0.0,0.0248103644698858,1.6484614610671997,0.4568231701850891,0.0452896915376186,0.7202407121658325,0.0,0.0,8.0,21.0,5.0,3.0,0.3302381038665771,0.1271037012338638,-4.4875807762146
IWLCLZPNLIMEAS-UHFFFAOYSA-N,IWLCLZPNLIMEAS,Cc1[nH]c2ccccc2c1C(=O)CN1CCCCC1CCO,geom_drugs,True,batch2,-6.7095136642456055,0.2856322824954986,0.6893402934074402,2.3332173824310303,2.921212911605835,1.0535913705825806,1.0,1.0,0.8181818127632141,2.0,1.8432706594467163,0.0,0.1190334782004356,2.622290134429932,0.7200948596000671,0.1293914020061493,1.0,0.0,0.0,6.0,28.0,3.0,3.0,0.0,0.1234689131379127,-6.7095136642456055
IWLNQHMTSAKSQU-UHFFFAOYSA-N,IWLNQHMTSAKSQU,Cc1ccc(C(C(=O)NC2CCCCC2)N2CCCC2)cc1,geom_drugs,True,batch2,-5.351673603057861,0.2869964838027954,4.314751625061035,4.715581893920898,1.062291979789734,1.1014193296432495,1.0,0.9711086750030518,0.5454545617103577,3.0,1.995570421218872,0.0,0.147216334939003,3.169384241104126,0.6918327212333679,0.1472508311271667,1.0,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.1223445534706115,-5.351673603057861
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IWQBFACHNUUVAN-UHFFFAOYSA-N,IWQBFACHNUUVAN,Cc1cc(C(=O)O/N=C(\N)c2ccncc2)ccc1[N+](=O)[O-],geom_drugs,True,batch2,-4.84839391708374,0.2574424147605896,4.936490058898926,4.352656841278076,2.6635241508483887,0.9196559190750122,0.9190678596496582,0.7457547783851624,0.5,1.0,1.8153859376907349,0.0,0.0378371700644493,4.215285301208496,0.5808941721916199,0.0489594861865043,0.180506482720375,0.0,0.0,4.0,14.0,3.0,1.0,0.379437506198883,0.8245866894721985,-4.84839391708374
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IYVPUYIOLUAHBW-UHFFFAOYSA-N,IYVPUYIOLUAHBW,COc1ccc(N2CCC(N3CCN(C)C(CCO)C3)CC2)cc1,geom_drugs,True,batch2,-6.647920608520508,0.2556387484073639,1.6156208515167236,2.5232081413269043,3.396270513534546,1.1996846199035645,1.0,1.0,0.5833333134651184,1.0,1.862017035484314,0.0,0.0346024371683597,4.641751289367676,0.0,0.1163651496171951,1.0,0.0,0.0,4.0,27.0,2.0,3.0,0.0,0.140789195895195,-6.647920608520508
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IZEKSTWQWPVKEQ-UHFFFAOYSA-N,IZEKSTWQWPVKEQ,NC(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,geom_drugs,True,batch2,-6.659933567047119,0.3000397384166717,0.7688180804252625,1.6829755306243896,2.781928539276123,0.9926021695137024,1.0,1.0,0.6818181872367859,1.0,1.9683587551116943,0.0,0.1189589872956276,3.30010986328125,0.8106997609138489,0.1192574128508567,0.4206737577915191,0.0,0.0,8.0,22.0,3.0,3.0,0.0245999991893768,0.1471526026725769,-6.659933567047119
IZFLSEIGJMOVRV-UHFFFAOYSA-O,IZFLSEIGJMOVRV,CCC(O)(c1ccccc1)C(C[NH+]1CCOCC1)c1ccccc1,geom_drugs,True,batch2,-4.16284704208374,0.2564818859100342,4.594497680664063,4.426913261413574,0.8957728743553162,1.1729031801223757,0.9532556533813475,0.8714034557342529,0.4166666567325592,2.0,1.9008163213729856,0.0,0.0845155864953994,3.818395614624024,0.7548596262931824,0.0929943993687629,1.0,0.0,0.0,7.0,17.0,1.0,3.0,0.0,0.1159390732645988,-4.16284704208374
IZILDOUKGIHPDI-UHFFFAOYSA-N,IZILDOUKGIHPDI,O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(F)cc2)C1,geom_drugs,True,batch2,-6.12005615234375,0.2410144060850143,2.4398467540740967,3.0511703491210938,3.3696422576904297,1.0876272916793823,1.0,1.0,0.6666666865348816,1.0,1.9271897077560425,0.0,0.0,3.237301588058472,0.0,0.0,0.260800153017044,0.0,0.0,9.0,21.0,4.0,2.0,0.020888889208436,0.111396238207817,-6.12005615234375
IZKJGHFASQBOJV-UHFFFAOYSA-N,IZKJGHFASQBOJV,CCCCCCn1c(O)c(C=NC2CCCCC2N)c(=O)[nH]c1=O,geom_drugs,True,batch2,-6.115414142608643,0.294708788394928,0.6980236172676086,1.0736404657363892,2.823064088821411,1.162150502204895,1.0,1.0,0.75,0.0,2.18428921699524,0.0,0.0989566370844841,3.977125644683838,0.3858175873756408,0.115084059536457,0.7728776931762695,0.0,0.0,6.0,20.0,6.0,2.0,0.7638571262359619,0.1289454102516174,-6.115414142608643
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IZVZWIFXQDHETF-UHFFFAOYSA-O,IZVZWIFXQDHETF,CN(C)CCN(Cc1ccccc1)c1nccc([NH+](C)C)c1C#N,geom_drugs,True,batch2,-5.719170093536377,0.2751223742961883,4.389002323150635,5.230320930480957,2.2382712364196777,1.173161268234253,1.0,0.9232904314994812,0.4583333432674408,1.0,1.7504233121871948,0.0,0.0777495503425598,4.752153396606445,0.4850595593452453,0.1419944316148758,0.4397768676280975,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.1498560756444931,-5.719170093536377
IZWZFHSUSMQVQX-UHFFFAOYSA-N,IZWZFHSUSMQVQX,CCC1CCCN1Cn1cnc2c([nH]c3ccccc32)c1=O,geom_drugs,True,batch2,-7.686830043792725,0.2909809052944183,0.2718824744224548,1.958049178123474,3.1591267585754395,0.9870107769966124,1.0,1.0,0.8181818127632141,0.0,2.123619079589844,0.0,0.0751349478960037,3.0504403114318848,0.2310413271188736,0.1511125564575195,0.4607617855072021,0.0,0.0,6.0,21.0,5.0,2.0,0.0,0.1212274357676506,-7.686830043792725
IZXQHLSQCLBTDK-UHFFFAOYSA-N,IZXQHLSQCLBTDK,O=S(=O)(N1CCCCC1)N1CCN(c2ccc(F)cc2)CC1,geom_drugs,True,batch2,-6.457939147949219,0.2528969943523407,1.8362693786621087,3.2876315116882324,2.887102127075196,1.0365304946899414,1.0,1.0,0.7272727489471436,0.0,2.285804033279419,0.0,0.0,1.365485906600952,0.6244964003562927,0.0,1.0,0.0,0.0,10.0,29.0,5.0,1.0,0.0,0.1661228537559509,-6.457939147949219
IZYFRIYFNIIZEI-UHFFFAOYSA-N,IZYFRIYFNIIZEI,CN1CCCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch2,-6.437514305114746,0.2702124416828155,0.7812403440475464,2.070268392562866,3.057832717895508,0.9886164665222168,1.0,1.0,0.7272727489471436,0.0,2.235860109329224,0.0,0.0294177550822496,2.6682028770446777,0.0121318958699703,0.0631458833813667,0.3251263797283172,0.0,0.0,2.0,25.0,3.0,2.0,0.0,0.1963412761688232,-6.437514305114746
IZYRVFIITKBJMX-BOPFTXTBSA-N,IZYRVFIITKBJMX,O=C1N=C(N2CCc3ccccc3C2)S/C1=C\c1cccc(O)c1,geom_drugs,True,batch2,-5.412325382232666,0.2244842201471328,4.592056274414063,4.688160419464111,0.6252431869506836,1.050982117652893,0.8892227411270142,0.7198113203048706,0.4166666567325592,0.0,2.3296027183532715,0.0,0.0,3.4351282119750977,0.4635160863399505,0.0,0.3326227366924286,1.0,0.6978005170822144,5.0,13.0,1.0,1.0,0.0,0.1501503884792328,-5.412325382232666
JAAPWFFNIWONNM-UHFFFAOYSA-N,JAAPWFFNIWONNM,CCC1CCCN1Cn1cnc2c([nH]c3ccc(OC)cc32)c1=O,geom_drugs,True,batch2,-7.7919487953186035,0.2860284149646759,0.5909057855606079,2.1057043075561523,3.1555826663970947,1.077505350112915,1.0,1.0,0.75,0.0,2.132512092590332,0.0,0.0772623717784881,3.303618192672729,0.2096375375986099,0.1549400836229324,0.4480053782463074,0.0,0.0,6.0,21.0,5.0,2.0,0.0437499992549419,0.137253999710083,-7.7919487953186035
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JACUQVHAUUJCLO-UHFFFAOYSA-N,JACUQVHAUUJCLO,COc1cc(NC(=S)N2CCN(CCO)CC2)cc(OC)c1,geom_drugs,True,batch2,-6.085719108581543,0.2853230237960815,1.6122334003448486,2.72801160812378,2.8971405029296875,1.0734623670578003,1.0,0.9751774072647096,0.5909090638160706,1.0,1.9022496938705444,0.0,0.0976672396063804,2.251696825027466,0.907675325870514,0.1222888529300689,0.9446828365325928,2.0,1.096096754074097,9.0,20.0,3.0,4.0,0.0,0.199113667011261,-6.085719108581543
JADDQZYHOWSFJD-FLNNQWSLSA-N,JADDQZYHOWSFJD,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,geom_drugs,True,batch2,-7.545172691345215,0.2478423565626144,2.315438032150269,3.532820701599121,2.020357608795166,0.9297778010368348,1.0,0.7676295638084412,0.7727272510528564,2.0,1.97201669216156,0.0,0.0,5.674355506896973,0.4079123139381408,0.0,0.3163517117500305,0.0,0.0,5.0,13.0,8.0,5.0,1.0,0.222447320818901,-7.545172691345215
JADDQZYHOWSFJD-UHFFFAOYSA-N,JADDQZYHOWSFJD,CCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O,geom_drugs,True,batch2,-7.759568691253662,0.2369603812694549,1.873350739479065,3.376986503601074,2.921276569366455,0.9332186579704284,1.0,0.8195165395736694,0.7727272510528564,3.0,1.7031047344207764,0.0,0.0,6.182363510131836,0.1631932705640792,0.0,0.1289818584918975,0.0,0.0,2.0,14.0,8.0,3.0,1.0,0.3041909039020538,-7.759568691253662
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JAERPLWJWROTBY-UHFFFAOYSA-N,JAERPLWJWROTBY,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch2,-5.17709493637085,0.2406055033206939,1.90497088432312,1.669859766960144,2.8517730236053467,1.1108816862106323,1.0,0.9970521926879884,0.625,1.0,1.8670018911361688,0.0,0.0,3.69737720489502,0.7057867646217346,0.0,0.7896624207496643,0.0,0.0,5.0,20.0,4.0,1.0,0.0,0.244123488664627,-5.17709493637085
JAKLKHIASZNQMS-UHFFFAOYSA-N,JAKLKHIASZNQMS,O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1F,geom_drugs,True,batch2,-5.995194911956787,0.2889168560504913,3.270048141479492,2.7736642360687256,0.9326542615890504,1.0980072021484375,1.0,1.0,0.5833333134651184,1.0,2.076688289642334,0.0,0.1069083213806152,3.7675297260284415,0.4876991212368011,0.1158729195594787,0.9888012409210204,0.0,0.0,11.0,25.0,3.0,3.0,0.0,0.0981540977954864,-5.995194911956787
JALAFJZIDKJNRI-UHFFFAOYSA-O,JALAFJZIDKJNRI,CCOC(=O)C1CCC[NH+](CCC(=O)Nc2ccc(F)c(F)c2)C1,geom_drugs,True,batch2,-5.350153923034668,0.2587638795375824,5.302776336669922,5.634984970092773,2.4445831775665283,1.1027096509933472,1.0,0.953302562236786,0.4583333432674408,1.0,1.752160906791687,0.0,0.0400800183415412,3.482504606246948,0.0,0.0817754715681076,0.1726713627576828,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.141905665397644,-5.350153923034668
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JANVEQMYWYPFNU-IDUWFGFVSA-N,JANVEQMYWYPFNU,COc1cc(/C=N\NC(=O)c2sc(N)nc2C)cc(OC)c1OC,geom_drugs,True,batch2,-5.938640117645264,0.2511261701583862,3.0473415851593018,4.2930402755737305,2.213562250137329,1.0827813148498535,1.0,0.7198113203048706,0.5833333134651184,0.0,2.126391649246216,0.0,0.0,3.0393662452697754,0.0,0.0,0.3622903525829315,1.0,0.893312931060791,11.0,13.0,5.0,2.0,0.5006250143051147,0.2649362087249756,-5.938640117645264
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JAPHQRWPEGVNBT-UTUOFQBUSA-N,JAPHQRWPEGVNBT,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1,geom_drugs,True,batch2,-5.1314377784729,0.2419383078813552,3.854812383651733,5.046688079833984,2.6571316719055176,1.0567741394042969,1.0,0.8333140015602112,0.5833333134651184,1.0,1.884315729141236,0.0,0.0,3.8132054805755615,0.398043692111969,0.0,0.5947434306144714,0.0,0.0,4.0,15.0,5.0,3.0,0.6277381181716919,0.1398274302482605,-5.1314377784729
JARWIKAZBWJPCJ-UHFFFAOYSA-N,JARWIKAZBWJPCJ,CCc1ccc2[nH]c(C)c(CN3CCCCCC3)c(=O)c2c1,geom_drugs,True,batch2,-6.441132068634033,0.2608126699924469,0.5771347284317017,1.990539789199829,3.3166608810424805,1.0772186517715454,1.0,1.0,0.8181818127632141,0.0,2.212099313735962,0.0,0.021210266277194,2.667503833770752,0.2181046605110168,0.0455367863178253,0.4179893434047699,0.0,0.0,10.0,28.0,3.0,2.0,0.0,0.187946617603302,-6.441132068634033
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JATJLVXZQDGKBZ-UHFFFAOYSA-N,JATJLVXZQDGKBZ,CCC(Oc1ccccc1F)C(=O)NCCN1CCOCC1,geom_drugs,True,batch2,-6.592486381530762,0.2708957195281982,1.8544604778289795,3.334894180297852,2.404008626937866,1.0422078371047974,1.0,1.0,0.7272727489471436,1.0,1.807782530784607,0.0,0.0628949329257011,4.719419956207275,0.3259653449058532,0.1120140999555587,0.8361683487892151,0.0,0.0,9.0,23.0,4.0,3.0,0.0,0.2190016806125641,-6.592486381530762
JAUOIFJMECXRGI-UHFFFAOYSA-O,JAUOIFJMECXRGI,Clc1ccc2c(c1)CCc1cccnc1C2=C1CC[NH2+]CC1,geom_drugs,True,batch2,-4.67548942565918,0.1869853287935257,5.117821216583252,5.908705711364746,1.9864290952682493,1.027584195137024,0.7336087822914124,0.7336087822914124,0.3636363744735718,0.0,2.213350534439087,0.0,0.0003181087377015,8.16562557220459,0.3881733417510986,0.1512595415115356,0.30070960521698,0.0,0.0,0.0,13.0,0.0,0.0,0.0,0.1842823028564453,-4.67548942565918
JAVBDEYKCUKKTE-UHFFFAOYSA-N,JAVBDEYKCUKKTE,O=C(Cc1ccsc1)NCC(c1ccco1)N1CCCCC1,geom_drugs,True,batch2,-5.022592067718506,0.2530613243579864,3.24812912940979,4.369892597198486,2.197592258453369,1.0617921352386477,1.0,0.8714034557342529,0.5454545617103577,0.0,2.189415216445923,0.0,0.002914953045547,6.682305335998535,0.0,0.1208577156066894,1.0,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.1297278404235839,-5.022592067718506
JAXSTDPBMDZYEX-UHFFFAOYSA-N,JAXSTDPBMDZYEX,CN(C)c1ccc(C(=O)NC2CCCc3ccccc32)cc1,geom_drugs,True,batch2,-5.61760950088501,0.2429703325033188,3.728142023086548,4.548215866088867,3.3124091625213623,1.0352401733398438,1.0,0.9232904314994812,0.5454545617103577,1.0,2.0937016010284424,0.0,0.0,4.395634174346924,0.3103458285331726,0.0,0.6660863757133484,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1716989278793335,-5.61760950088501
JAYOSQAIXWXBSA-UHFFFAOYSA-N,JAYOSQAIXWXBSA,CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,geom_drugs,True,batch2,-5.945451259613037,0.297234833240509,1.9946112632751465,2.120827436447144,2.984015703201294,1.0539355278015137,1.0,1.0,0.5909090638160706,0.0,2.234661817550659,0.0,0.1004042252898216,4.326942443847656,0.4036124646663666,0.1379241794347763,0.91913640499115,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.1453579664230346,-5.945451259613037
JBBUTFIOWUCHJG-UHFFFAOYSA-N,JBBUTFIOWUCHJG,COc1cccc(N2CCN(CC(=O)NCc3cccs3)CC2)c1,geom_drugs,True,batch2,-5.945146560668945,0.2623969912528991,3.544506311416626,2.83447003364563,1.5732288360595703,1.1409893035888672,1.0,0.8235852122306824,0.5,1.0,1.952797770500183,0.0,0.0491053760051727,4.211174488067627,0.1649980098009109,0.1268156021833419,0.5176832675933838,0.0,0.0,8.0,17.0,3.0,2.0,0.0,0.2793624401092529,-5.945146560668945
JBEDJYDIYZFRRT-UHFFFAOYSA-N,JBEDJYDIYZFRRT,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1,geom_drugs,True,batch2,-3.2646234035491943,0.2524602115154266,3.778076887130737,3.1230759620666504,1.4773532152175903,1.0448745489120483,1.0,0.7716982960700989,0.5416666865348816,0.0,2.180690288543701,0.0,0.0,6.91425371170044,0.5784965753555298,0.0,0.3188323080539703,0.0,0.0,3.0,15.0,4.0,3.0,0.4792500138282776,0.5256868600845337,-3.2646234035491943
JBHLYIVFFLNISJ-UHFFFAOYSA-N,JBHLYIVFFLNISJ,CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1,geom_drugs,True,batch2,-5.521470546722412,0.2519495487213135,1.1640983819961548,2.204173803329468,3.3502354621887207,1.2262651920318604,1.0,1.0,0.75,0.0,2.128123998641968,0.0,0.0042594601400196,6.489825248718262,0.1280498504638672,0.1274886280298233,0.4392165541648865,0.0,0.0,4.0,30.0,3.0,2.0,0.0,0.1253713965415954,-5.521470546722412
JBJXFVMXTOQXQK-WBTNUNKFSA-N,JBJXFVMXTOQXQK,O=C(O)c1ccc(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)cc1,geom_drugs,True,batch2,-3.914324760437012,0.2902836501598358,0.4335132241249084,2.05454683303833,3.365722894668579,0.9097061157226562,1.0,0.86733478307724,0.5909090638160706,0.0,2.213395357131958,0.0,0.0367822237312793,4.356021881103516,0.6698727011680603,0.0513729304075241,0.6160961389541626,0.0,0.0,4.0,14.0,3.0,1.0,0.3623124957084656,0.1156755909323692,-3.914324760437012
JBKHBQLYWOUEDY-UHFFFAOYSA-O,JBKHBQLYWOUEDY,O=C(CC[NH+]1CCc2ccccc2C1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch2,-5.874168395996094,0.2448934018611908,3.821658611297608,4.621170520782471,3.045397996902466,1.0818064212799072,1.0,0.9711086750030518,0.5416666865348816,1.0,1.7924065589904783,0.0,0.0083188097923994,6.075263977050781,0.0,0.1314271092414856,0.655556857585907,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.2013576924800872,-5.874168395996094
JBLACDPVLDUQIL-UHFFFAOYSA-N,JBLACDPVLDUQIL,CCCOc1ccc(CN(CCO)CCO)cc1C(=O)OC,geom_drugs,True,batch2,-6.782360076904297,0.2363972961902618,0.6776676774024963,1.3524471521377563,2.879547595977783,1.0827239751815796,1.0,1.0,0.7272727489471436,2.0,1.7191781997680664,0.0,0.0117105776444077,0.5079303979873657,0.9587110877037048,0.0716864839196205,1.0,0.0,0.0,10.0,26.0,4.0,5.0,0.2136666625738144,0.5877850651741028,-6.782360076904297
JBMKSILOCSVHGX-UHFFFAOYSA-N,JBMKSILOCSVHGX,NC(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1,geom_drugs,True,batch2,-5.489526271820068,0.2592426538467407,3.4424524307250977,4.293243408203125,1.9532324075698853,0.9719569683074952,1.0,0.9849061965942384,0.6363636255264282,0.0,2.308715581893921,0.0,0.0,1.6806055307388306,0.5555744767189026,0.0,0.6993589997291565,0.0,0.0,3.0,19.0,4.0,1.0,0.2729333341121673,0.1789596974849701,-5.489526271820068
JBMQNNFYQZYVCA-UHFFFAOYSA-N,JBMQNNFYQZYVCA,COCC1CCN(Cc2cn(C)nc2-c2cccc(Cl)c2)C1,geom_drugs,True,batch2,-4.895924091339111,0.3093728125095367,3.4195306301116943,3.5750539302825928,1.4232099056243896,1.066064476966858,1.0,1.0,0.5909090638160706,0.0,2.294416666030884,0.0,0.1283794194459915,2.455589771270752,0.7404422760009766,0.1474555432796478,1.0,0.0,0.0,8.0,26.0,2.0,2.0,0.0,0.1485036313533783,-4.895924091339111
JBNDTFQCMJRWCP-UHFFFAOYSA-N,JBNDTFQCMJRWCP,CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1ccc(Cl)cc1,geom_drugs,True,batch2,-4.932236671447754,0.1854988485574722,4.580723285675049,4.957245349884033,1.3967645168304443,1.06580650806427,0.7336087822914124,0.7336087822914124,0.3636363744735718,1.0,1.9619711637496948,0.0,0.0233022309839725,4.9070963859558105,0.5586531162261963,0.04828367754817,1.0,0.0,0.0,4.0,13.0,0.0,1.0,0.0,0.1892456412315368,-4.932236671447754
JBPDRVHTSPXTOM-UHFFFAOYSA-N,JBPDRVHTSPXTOM,O=C(c1ccc2c3c(cccc13)CC2)C1CCCN(CC2CC2)C1,geom_drugs,True,batch2,-4.743005275726318,0.2802824974060058,2.9255175590515137,4.285732269287109,2.403296947479248,1.1255053281784058,1.0,1.0,0.5833333134651184,0.0,2.377618312835694,0.0,0.0663336142897605,1.5625945329666138,0.7086725831031799,0.1296671628952026,0.5151234269142151,0.0,0.0,9.0,29.0,2.0,1.0,0.0,0.1834106594324112,-4.743005275726318
JBTJTOUYICDBPV-UHFFFAOYSA-N,JBTJTOUYICDBPV,CN(C)CCCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21,geom_drugs,True,batch2,-5.265326976776123,0.2080141901969909,4.223606586456299,4.626861572265625,1.5264601707458496,0.9594838619232178,0.6885530352592468,0.4425704479217529,0.4545454680919647,1.0,1.754406213760376,0.0,0.0767910033464431,4.644364833831787,0.6898221969604492,0.1293646097183227,1.0,1.0,0.2686853110790252,7.0,6.0,4.0,1.0,0.5945000052452087,0.114007219672203,-5.265326976776123
JBWFQVOWADATKL-UHFFFAOYSA-N,JBWFQVOWADATKL,Cn1c2ccccc2c2ncn(CCCN3CCOCC3)c(=O)c21,geom_drugs,True,batch2,-6.705767154693604,0.3077749609947204,0.6604015827178955,2.248409032821656,2.7685539722442627,1.0828386545181274,1.0,1.0,0.6666666865348816,0.0,2.1813108921051025,0.0,0.1258893013000488,3.783398151397705,0.4995735585689544,0.1370699405670166,0.4905208647251129,0.0,0.0,7.0,22.0,5.0,2.0,0.0,0.141062930226326,-6.705767154693604
JBWIWJUZCYKWRZ-UHFFFAOYSA-N,JBWIWJUZCYKWRZ,COc1cccc(OCC(=O)O/N=C(\N)c2ccncc2)c1,geom_drugs,True,batch2,-5.328281879425049,0.280752420425415,1.0235083103179932,1.46849262714386,2.7137715816497803,0.9539784789085388,1.0,0.9192217588424684,0.7272727489471436,0.0,2.1384010314941406,0.0,0.0408887639641761,2.558645486831665,0.0,0.0453173145651817,1.0,1.0,0.9424225687980652,5.0,17.0,6.0,3.0,0.5147143006324768,0.2294804453849792,-5.328281879425049
JBXQVVZADRIEFT-UHFFFAOYSA-O,JBXQVVZADRIEFT,O=C(NCCN1CC[NH+](c2ccccc2)CC1)c1ccccc1F,geom_drugs,True,batch2,-5.856277942657471,0.3012407124042511,3.781616687774658,2.538893222808838,-0.064393050968647,1.1069533824920654,1.0,1.0,0.5416666865348816,1.0,1.85128140449524,0.0,0.1346198916435241,2.933158159255981,0.702094554901123,0.1370377391576767,1.0,0.0,0.0,14.0,25.0,2.0,2.0,0.0,0.0765235647559166,-5.856277942657471
JBYKHFPIMBVYDK-UHFFFAOYSA-N,JBYKHFPIMBVYDK,COc1ccc(CN=C2NN=C(c3ccc(Cl)cc3)CS2)cc1,geom_drugs,True,batch2,-5.202023506164551,0.2517671883106231,0.9097980856895448,1.979123830795288,3.3756582736968994,1.0613046884536743,1.0,0.9929835200309752,0.6521739363670349,0.0,2.1060500144958496,0.0,0.0,3.372390985488892,0.0,0.0,0.8759459853172302,0.0,0.0,2.0,18.0,3.0,1.0,0.0,0.0791002810001373,-5.202023506164551
JBZJSTRRKVRICQ-ZZXKWVIFSA-N,JBZJSTRRKVRICQ,O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)c1cnccn1,geom_drugs,True,batch2,-5.14134693145752,0.244122639298439,1.373167872428894,1.7116729021072388,3.4131510257720947,1.0179498195648191,1.0,0.6679243445396423,0.5833333134651184,1.0,1.806274652481079,0.0,0.0,5.032447338104248,0.244132399559021,0.0,0.2396875917911529,0.0,0.0,6.0,11.0,5.0,3.0,0.4286904633045196,0.26801797747612,-5.14134693145752
JCAAXTHZODTZFD-UHFFFAOYSA-O,JCAAXTHZODTZFD,OC(C[NH2+]CCc1ccc(Cl)cc1Cl)COc1ccccc1,geom_drugs,True,batch2,-6.265783309936523,0.2862985730171203,2.9117636680603027,4.128841876983643,2.691033363342285,1.0820932388305664,1.0,1.0,0.5454545617103577,2.0,1.8339838981628416,0.0,0.1225681602954864,3.27635145187378,0.6597582101821899,0.1227469146251678,1.0,0.0,0.0,5.0,20.0,1.0,1.0,0.0,0.3312452733516693,-6.265783309936523
JCCLICNLXSQJGA-UHFFFAOYSA-N,JCCLICNLXSQJGA,COc1ccc(C/C(N)=N/OC(=O)c2ccco2)cc1OC,geom_drugs,True,batch2,-3.768728494644165,0.268564760684967,2.378929615020752,3.6020140647888184,2.556521415710449,0.9665089845657348,1.0,0.8195165395736694,0.6363636255264282,0.0,2.1034185886383057,0.0,0.0187948960810899,2.251652717590332,0.0576219297945499,0.0470670461654663,0.7865764498710632,0.0,0.0,5.0,15.0,5.0,3.0,0.4319047629833221,0.4144327044486999,-3.768728494644165
JCEXGMGLZFNPCC-UHFFFAOYSA-N,JCEXGMGLZFNPCC,O=C(CSc1ccccc1)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch2,-5.387351989746094,0.2413571178913116,1.5074268579483032,2.9515626430511475,2.93579626083374,1.0740071535110474,1.0,1.0,0.739130437374115,1.0,2.003859758377075,0.0,0.0,4.416250228881836,0.2904095947742462,0.0,0.4413721561431885,0.0,0.0,8.0,23.0,4.0,3.0,0.0,0.1263260394334793,-5.387351989746094
JCFIOQRTKLVPAV-UHFFFAOYSA-N,JCFIOQRTKLVPAV,O=C(NC(C(=O)c1ccccc1)N1CCOCC1)c1cccs1,geom_drugs,True,batch2,-5.304660797119141,0.2523374855518341,4.08554744720459,4.837235927581787,1.5797131061553955,1.0474551916122437,1.0,0.8714034557342529,0.52173912525177,0.0,2.1815521717071533,0.0,0.0,6.526547908782959,0.2387265115976333,0.0,0.6206340193748474,0.0,0.0,4.0,17.0,3.0,0.0,0.0,0.2342296689748764,-5.304660797119141
JCHMFMSWRWHRFI-HMMYKYKNSA-N,JCHMFMSWRWHRFI,CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CC(C)OC(C)C1,geom_drugs,True,batch2,-3.811040163040161,0.262388527393341,4.330986499786377,5.176974296569824,2.484363555908203,1.158222198486328,1.0,0.9014156460762024,0.5,0.0,2.161660432815552,0.0,0.0270931180566549,4.3609137535095215,0.5020904541015625,0.0379477404057979,0.961967408657074,0.0,0.0,9.0,20.0,4.0,3.0,0.0351111106574535,0.1115919053554534,-3.811040163040161
JCHPOTOEIRYEPD-UHFFFAOYSA-N,JCHPOTOEIRYEPD,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccs1,geom_drugs,True,batch2,-4.348268032073975,0.2609460353851318,4.035066604614258,4.242969989776611,1.386142611503601,1.094021558761597,1.0,0.8973469734191895,0.52173912525177,1.0,1.8598641157150269,0.0,0.0445859618484973,3.680221319198608,0.5365941524505615,0.0472320243716239,1.0,0.0,0.0,9.0,18.0,3.0,3.0,0.0463000014424324,0.126191034913063,-4.348268032073975
JCIQEOGHFVAJAJ-UHFFFAOYSA-N,JCIQEOGHFVAJAJ,Cc1c(C(=O)NCCN2CCCC(O)C2)oc2c(F)cccc12,geom_drugs,True,batch2,-6.130252361297607,0.2652140259742737,0.5211840271949768,1.5790168046951294,3.405644178390503,1.0416057109832764,1.0,1.0,0.695652186870575,1.0,2.016765594482422,0.0,0.0502004325389862,4.414916515350342,0.0,0.1452093422412872,1.0,0.0,0.0,4.0,22.0,4.0,4.0,0.0761333331465721,0.1547471731901168,-6.130252361297607
JCJIUUMGVATHPI-UHFFFAOYSA-N,JCJIUUMGVATHPI,COc1ccc(Br)cc1S(=O)(=O)NCCCN1CCOCC1,geom_drugs,True,batch2,-4.668809413909912,0.2994270026683807,0.8897716999053955,1.2625877857208252,2.65482759475708,1.0872257947921753,1.0,1.0,0.8181818127632141,0.0,2.195375680923462,0.0,0.107563816010952,2.628393650054932,0.8728535175323486,0.1167188137769699,1.0,0.0,0.0,11.0,23.0,5.0,3.0,0.109305553138256,0.4850258529186249,-4.668809413909912
JCJYZOLORQHTDS-UHFFFAOYSA-N,JCJYZOLORQHTDS,CCOC(=O)c1c(C)n(C)c2ccc(OCCN(C)C)cc12,geom_drugs,True,batch2,-5.048787593841553,0.2682386934757232,2.969637155532837,4.102841854095459,2.474000930786133,1.0623942613601685,1.0,1.0,0.6363636255264282,0.0,2.2524213790893555,0.0,0.0366902016103267,2.4090230464935303,0.1546251326799392,0.085804209113121,0.3029313087463379,0.0,0.0,4.0,24.0,3.0,4.0,0.0,0.1874666363000869,-5.048787593841553
JCLZWUALAGMGNG-UHFFFAOYSA-N,JCLZWUALAGMGNG,COc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,geom_drugs,True,batch2,-5.126643657684326,0.2409122288227081,3.9384822845458975,4.696496486663818,1.5322153568267822,1.0925017595291138,1.0,0.8973469734191895,0.4583333432674408,1.0,1.899352550506592,0.0,0.0,5.531866550445557,0.3788529336452484,0.0,0.7666404843330383,0.0,0.0,5.0,18.0,2.0,1.0,0.0437222234904766,0.1413076668977737,-5.126643657684326
JCNBXSCMTYCJSD-UHFFFAOYSA-N,JCNBXSCMTYCJSD,N/C(=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccn1,geom_drugs,True,batch2,-5.393272399902344,0.2679465413093567,1.066242218017578,2.484583854675293,3.377681493759156,0.9218924641609192,1.0,0.8454599976539612,0.5454545617103577,1.0,2.0776922702789307,0.0,0.0176574382930994,2.266410112380981,0.0754069536924362,0.043912623077631,0.7155186533927917,0.0,0.0,1.0,15.0,3.0,2.0,0.379437506198883,0.3623256981372833,-5.393272399902344
JCPIWTOZSRDACY-UHFFFAOYSA-N,JCPIWTOZSRDACY,COc1ccccc1N1CCN(C(=S)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch2,-5.821670055389404,0.2506816983222961,2.172092914581299,3.17227554321289,2.826149225234986,1.1056344509124756,1.0,1.0,0.7083333134651184,0.0,2.198839902877808,0.0,0.0,4.312619209289551,0.3310993015766144,0.0,0.5115898251533508,0.0,0.0,4.0,25.0,4.0,4.0,0.0,0.1791890114545822,-5.821670055389404
JCRRRLPOWKNTDW-UHFFFAOYSA-N,JCRRRLPOWKNTDW,CCCCCc1c(C)nc(N2CCc3ccccc32)[nH]c1=O,geom_drugs,True,batch2,-5.875258922576904,0.2526880204677582,1.7208807468414309,3.1530683040618896,2.4159963130950928,1.0403727293014526,1.0,1.0,0.7272727489471436,0.0,2.240314245223999,0.0,0.0,2.571051359176636,0.7907646894454956,0.0,0.7250036597251892,0.0,0.0,11.0,25.0,4.0,1.0,0.0,0.1861340999603271,-5.875258922576904
JCTOPHRZYRAFTP-UHFFFAOYSA-N,JCTOPHRZYRAFTP,Clc1ccc(CN=C(Nc2ccccc2)NC2CCCCC2)cc1,geom_drugs,True,batch2,-4.293140411376953,0.2636754810810089,3.841317892074585,4.810657978057861,1.908438920974732,1.1615771055221558,1.0,0.8592575192451477,0.5,0.0,2.285801887512207,0.0,0.0299879740923643,4.511734962463379,0.3656550347805023,0.0461067147552967,0.4416203498840332,0.0,0.0,6.0,16.0,3.0,0.0,0.0,0.1273984014987945,-4.293140411376953
JCUFETFRAJGEOW-CMDGGOBGSA-N,JCUFETFRAJGEOW,O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)Cc1cccs1,geom_drugs,True,batch2,-5.154491424560547,0.2265683710575103,3.88539719581604,4.83683967590332,3.257635593414306,1.0563440322875977,0.9384523034095764,0.6460495591163635,0.47826087474823,1.0,1.9939197301864624,0.0,0.0,2.634103775024414,0.7050060629844666,0.0,1.0,0.0,0.0,3.0,12.0,3.0,2.0,0.1023000031709671,0.2681270539760589,-5.154491424560547
JCUQLBFYUSWHNG-UHFFFAOYSA-N,JCUQLBFYUSWHNG,N#CC1=C(S)N(c2ccc(F)cc2)C(c2ccco2)NC1=O,geom_drugs,True,batch2,-4.062276363372803,0.1573768854141235,5.736316204071045,5.577387809753418,0.7421510815620422,0.9201146960258484,0.5874496698379517,0.2950469851493835,0.3636363744735718,1.0,1.929224133491516,0.0,0.0,4.038962841033936,0.0,0.0,0.3311043381690979,0.0,0.0,2.0,4.0,3.0,2.0,0.0926999971270561,0.1712501943111419,-4.062276363372803
JCXXGEORUOJXTQ-UHFFFAOYSA-N,JCXXGEORUOJXTQ,Cc1ccc(S(=O)(=O)N2CCN(C(C)CC(=O)O)CC2)cc1,geom_drugs,True,batch2,-5.706779479980469,0.2651521563529968,1.4270591735839844,2.680042028427124,3.175131559371948,1.0555698871612549,1.0,1.0,0.7272727489471436,0.0,2.220139265060425,0.0,0.0292576216161251,4.796713829040527,0.0,0.1106819808483123,0.7986255884170532,0.0,0.0,7.0,23.0,4.0,1.0,0.1991111040115356,0.1511555165052414,-5.706779479980469
JCZPTOPPTOWQOQ-UHFFFAOYSA-N,JCZPTOPPTOWQOQ,O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-6.373987674713135,0.2491481155157089,1.3898108005523682,2.6024832725524902,2.719130039215088,1.0432114601135254,1.0,1.0,0.7916666865348816,1.0,1.9901437759399407,0.0,0.014679635874927,5.688406944274902,0.2445067018270492,0.1380548179149627,1.0,0.0,0.0,10.0,24.0,6.0,1.0,0.279714286327362,0.3178126215934753,-6.373987674713135
JCZYFHHWNCHRGK-UHFFFAOYSA-N,JCZYFHHWNCHRGK,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1,geom_drugs,True,batch2,-4.671018123626709,0.2527597546577453,0.2760455310344696,1.9291411638259888,3.4125425815582275,1.039025068283081,1.0,0.9670400023460388,0.6363636255264282,0.0,2.1191678047180176,0.0,0.0,5.3309431076049805,0.4892856478691101,0.0,0.0023306175135076,0.0,0.0,3.0,16.0,2.0,2.0,0.1614666730165481,0.355526864528656,-4.671018123626709
JDASVOYLBUGEDX-UHFFFAOYSA-N,JDASVOYLBUGEDX,O=C(NNC(=O)C1CCN(Cc2ccccc2)CC1)c1cccs1,geom_drugs,True,batch2,-6.020482063293457,0.2652861773967743,3.9910342693328857,5.244743347167969,2.808265209197998,1.1177921295166016,1.0,1.0,0.5416666865348816,1.0,1.912230849266052,0.0,0.0550425797700881,3.734771490097046,0.0,0.118243895471096,1.0,0.0,0.0,6.0,27.0,1.0,1.0,0.0048000002279877,0.1608704328536987,-6.020482063293457
JDBFIVBYRGNWOL-UHFFFAOYSA-N,JDBFIVBYRGNWOL,Cc1ccc(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cn2)cc1,geom_drugs,True,batch2,-2.716737747192383,0.2648700475692749,1.8474245071411133,3.1227400302886963,2.5883007049560547,0.9480429887771606,1.0,0.8892095685005188,0.695652186870575,1.0,2.007965564727783,0.0,0.0251536928117275,3.981099843978882,0.4547423720359802,0.0292984321713447,1.0,0.0,0.0,2.0,14.0,5.0,2.0,0.2928333282470703,0.3465747833251953,-2.716737747192383
JDCFPOZCQIHVEV-UHFFFAOYSA-N,JDCFPOZCQIHVEV,CC(C)CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1,geom_drugs,True,batch2,-6.326806545257568,0.2650062143802643,2.795703887939453,3.655313014984131,2.056411027908325,1.117534041404724,1.0,1.0,0.6521739363670349,0.0,2.329908847808838,0.0,0.0321913659572601,4.803783893585205,0.0,0.1224712431430816,1.0,0.0,0.0,5.0,28.0,1.0,1.0,0.0,0.4937704503536224,-6.326806545257568
JDCLNWJYLXPUTD-UHFFFAOYSA-N,JDCLNWJYLXPUTD,O=C(NNC(=S)NC(=O)c1cccnc1)c1ccc(F)cc1,geom_drugs,True,batch2,-5.489348411560059,0.2483427375555038,2.2007577419281006,3.183530330657959,2.692584753036499,0.9278852939605712,1.0,0.6679243445396423,0.6818181872367859,2.0,2.022263288497925,0.0,0.0,5.304626941680908,0.2069567292928695,0.0,0.7341174483299255,0.0,0.0,6.0,11.0,6.0,3.0,0.3853333294391632,0.2777385711669922,-5.489348411560059
JDDIBMIRASUCGF-AWQFTUOYSA-N,JDDIBMIRASUCGF,C/C(CC(=O)Nc1ccc(Br)cc1)=N\NC(=O)Cc1csc(N)n1,geom_drugs,True,batch2,-4.554458141326904,0.2305777221918106,3.4293675422668457,2.420324325561523,2.746689558029175,1.1129462718963623,1.0,0.7457547783851624,0.5833333134651184,2.0,1.836865186691284,0.0,0.0,2.072629928588867,0.0688760727643966,0.0,0.8493044972419739,1.0,0.2800222337245941,5.0,13.0,5.0,5.0,0.5889285802841187,0.1976268887519836,-4.554458141326904
JDGAUQQEDVAFFB-UHFFFAOYSA-N,JDGAUQQEDVAFFB,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,geom_drugs,True,batch2,-5.239903926849365,0.2490942627191543,4.473579406738281,4.39214563369751,2.3573906421661377,1.0795412063598633,1.0,0.8535974025726318,0.4583333432674408,1.0,1.9847493171691888,0.0,0.0175273548811674,2.226271152496338,0.0,0.044431421905756,0.8592662215232849,0.0,0.0,13.0,20.0,4.0,3.0,0.020888889208436,0.1704760789871215,-5.239903926849365
JDIXJTOGZIFVTO-UHFFFAOYSA-N,JDIXJTOGZIFVTO,CN(C)CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3,geom_drugs,True,batch2,-5.319540500640869,0.25409135222435,3.924449920654297,4.826924800872803,1.928972840309143,1.0816631317138672,1.0,0.8495286703109741,0.5909090638160706,1.0,1.8630931377410889,0.0,0.0287508238106966,0.6756408214569092,0.9270744919776917,0.1414241790771484,1.0,0.0,0.0,4.0,18.0,4.0,2.0,0.056933332234621,0.1821710914373397,-5.319540500640869
JDJIWCZWIJBATK-UHFFFAOYSA-N,JDJIWCZWIJBATK,Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1,geom_drugs,True,batch2,-5.352692127227783,0.3037873208522796,1.911810040473938,3.0328898429870605,2.803310871124268,1.0972329378128052,1.0,0.9232904314994812,0.695652186870575,0.0,2.146689414978028,0.0,0.1177005097270011,3.870797634124756,0.3671032190322876,0.1317143738269806,0.3552853465080261,0.0,0.0,10.0,19.0,5.0,3.0,0.0,0.1570772528648376,-5.352692127227783
JDJXVIDQGFMBLJ-UHFFFAOYSA-O,JDJXVIDQGFMBLJ,CCOCCC[NH2+]CC(=O)Nc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch2,-4.914614200592041,0.2506370842456817,0.8796535730361938,2.06351900100708,2.739010572433472,1.002752661705017,1.0,0.9192217588424684,0.6363636255264282,2.0,2.0285985469818115,0.0,0.0337727703154087,1.2918916940689087,0.733540415763855,0.0839208588004112,1.0,0.0,0.0,8.0,17.0,4.0,4.0,0.0555999986827373,0.138832613825798,-4.914614200592041
JDLRDFZOHFQIOF-UHFFFAOYSA-N,JDLRDFZOHFQIOF,CCCC(=O)NC(Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-6.132465362548828,0.1997097432613372,4.146307945251465,4.068449020385742,1.1914739608764648,1.0443010330200195,0.8595577478408813,0.7721186280250549,0.5,2.0,1.931101679801941,0.0,0.0051823514513671,1.396660089492798,0.602252721786499,0.0116845518350601,1.0,0.0,0.0,5.0,14.0,1.0,2.0,0.0,0.214000329375267,-6.132465362548828
JDLSRXWHEBFHNC-UHFFFAOYSA-N,JDLSRXWHEBFHNC,CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch2,-4.039373874664307,0.2425563633441925,4.7643208503723145,5.495911598205566,2.59948992729187,1.0556272268295288,1.0,0.9232904314994812,0.4583333432674408,1.0,2.0287024974823,0.0,0.0012721355305984,6.320952415466309,0.0,0.0290474407374858,0.6573154926300049,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1536221653223037,-4.039373874664307
JDMKKOYOYDCFQV-LDADJPATSA-N,JDMKKOYOYDCFQV,CCOC(=O)CCCc1ccc(/C(C)=N/NC(=S)NC)cc1,geom_drugs,True,batch2,-4.895749092102051,0.2507270276546478,0.4332019090652466,1.7711952924728394,3.12726092338562,1.097261667251587,1.0,1.0,0.5909090638160706,1.0,2.0972776412963867,0.0,0.0220121815800666,4.836496829986572,0.6235758662223816,0.0429968386888504,0.1170748844742775,0.0,0.0,7.0,23.0,2.0,0.0,0.018133332952857,0.1483052372932434,-4.895749092102051
JDOQGFBLNVPFOA-UHFFFAOYSA-N,JDOQGFBLNVPFOA,O=C(CN1CCN(c2ccccc2F)CC1)NCc1ccccc1,geom_drugs,True,batch2,-7.402740955352783,0.2934834063053131,3.072861909866333,4.094247817993164,2.8717710971832275,1.0996989011764526,1.0,1.0,0.5833333134651184,1.0,2.0126564502716064,0.0,0.1171223148703575,4.021639347076416,0.415904551744461,0.1386553943157196,0.7708759903907776,0.0,0.0,4.0,26.0,2.0,2.0,0.0,0.2065798640251159,-7.402740955352783
JDQOVMAMOOVZBM-UHFFFAOYSA-N,JDQOVMAMOOVZBM,CCCCN(C)CCCNC(=O)CC1Oc2ccccc2NC1=O,geom_drugs,True,batch2,-6.015308856964111,0.2417444884777069,0.9963340759277344,2.1300036907196045,3.0606143474578857,1.160544753074646,1.0,0.94516521692276,0.625,1.0,2.028712749481201,0.0,0.0034641975071281,7.031178951263428,0.1302439123392105,0.1359060853719711,0.0891715660691261,1.0,0.275635153055191,4.0,18.0,5.0,3.0,0.1481944471597671,0.3688125014305115,-6.015308856964111
JDRNEJVRCPPRPZ-UHFFFAOYSA-O,JDRNEJVRCPPRPZ,O=C(c1cccc(Cl)c1)N1CC[NH+](C2CCCCCC2)CC1,geom_drugs,True,batch2,-6.507103443145752,0.2760975062847137,1.6516236066818235,1.3423752784729004,2.45058822631836,1.1047168970108032,1.0,1.0,0.7272727489471436,0.0,2.310122013092041,0.0,0.0564479902386665,2.8425419330596924,0.8374729752540588,0.058280274271965,0.979651689529419,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.279377818107605,-6.507103443145752
JDSLZGVSHXLKQO-UHFFFAOYSA-N,JDSLZGVSHXLKQO,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccco2)CC1,geom_drugs,True,batch2,-4.710310935974121,0.1928116828203201,4.333251953125,4.726449489593506,1.2326267957687378,1.0699641704559326,0.8330399990081787,0.5722878575325012,0.4347825944423675,2.0,1.954427719116211,0.0,0.0068320771679282,6.212386608123779,0.2368619889020919,0.1320782452821731,1.0,0.0,0.0,5.0,11.0,4.0,3.0,0.0,0.1338565200567245,-4.710310935974121
JDSMDRJDIMAIHD-UHFFFAOYSA-N,JDSMDRJDIMAIHD,COc1ccc2c(c1)C1=C(CC2)C(c2ccc(C)cc2)NC(=S)N1,geom_drugs,True,batch2,-5.883523941040039,0.2408426254987716,4.585052013397217,4.199833393096924,0.7839836478233337,1.0961147546768188,1.0,1.0,0.5,1.0,1.8967846632003784,0.0,0.0,4.760698318481445,0.5928764343261719,0.0,0.8004372715950012,0.0,0.0,4.0,21.0,1.0,2.0,0.0,0.1435005217790603,-5.883523941040039
JDSOCLFZVCMCRY-UHFFFAOYSA-O,JDSOCLFZVCMCRY,COc1ccc(OC)c(NC(=O)CC[NH+]2CCC(C)CC2)c1,geom_drugs,True,batch2,-4.890562057495117,0.2338042259216308,4.779204368591309,5.852889537811279,1.7768876552581787,1.089175581932068,0.9709548354148864,0.7716982960700989,0.5,1.0,1.7522401809692385,0.0,0.0001880999770946,7.939863204956055,0.0278408546000719,0.1034347862005233,0.0817780941724777,0.0,0.0,5.0,15.0,3.0,3.0,0.0,0.2180788666009903,-4.890562057495117
JDTZAGLGBRRCJT-UHFFFAOYSA-N,JDTZAGLGBRRCJT,CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CCC(O)C3,geom_drugs,True,batch2,-4.649553298950195,0.2494650036096573,3.0051803588867188,3.9403347969055176,1.9678212404251096,1.042810082435608,1.0,0.9670400023460388,0.6521739363670349,1.0,1.9139655828475952,0.0,0.0153389815241098,1.88260018825531,0.2735439538955688,0.0473435297608375,0.6129117012023926,0.0,0.0,6.0,17.0,4.0,2.0,0.3391999900341034,0.1391191482543945,-4.649553298950195
JDUCMBYBGXMHJY-UHFFFAOYSA-N,JDUCMBYBGXMHJY,CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccs2)CC1,geom_drugs,True,batch2,-4.901991367340088,0.1944668442010879,4.462981700897217,3.644210815429688,0.7560745477676392,1.1007598638534546,0.7772514224052429,0.5463443398475647,0.3913043439388275,1.0,1.7422196865081787,0.0,0.0208750218152999,5.889997005462647,0.517120897769928,0.1274308711290359,1.0,0.0,0.0,4.0,10.0,2.0,3.0,0.0,0.1205074936151504,-4.901991367340088
JDXTYWIAQLDZER-UHFFFAOYSA-N,JDXTYWIAQLDZER,COc1ccccc1Nc1nc(N)nc(CN2CCCCCC2)n1,geom_drugs,True,batch2,-5.904236316680908,0.2561112940311432,3.087523460388184,3.70214581489563,1.5030676126480105,1.1097921133041382,1.0,1.0,0.625,2.0,1.7724870443344116,0.0,0.0566458627581596,1.3713849782943726,0.67393958568573,0.130683347582817,0.5817745923995972,0.0,0.0,8.0,24.0,5.0,4.0,0.3474999964237213,0.1401326209306717,-5.904236316680908
JDYCICJALHBSHQ-UHFFFAOYSA-O,JDYCICJALHBSHQ,CC(C[NH+]1CCCCC1)OC(=O)c1ccc2c(c1)OCCO2,geom_drugs,True,batch2,-5.392124652862549,0.2847758531570434,0.4358703792095184,1.3245854377746582,3.2051303386688232,1.0348386764526367,1.0,1.0,0.6818181872367859,0.0,2.296916484832764,0.0,0.0706274881958961,3.059351921081543,0.5394060015678406,0.0709776431322097,1.0,0.0,0.0,2.0,22.0,4.0,3.0,0.0,0.1372124254703521,-5.392124652862549
JDYXFMUXYCXJMQ-UHFFFAOYSA-N,JDYXFMUXYCXJMQ,COc1ccc(NC(=S)N2CCCCC2c2cccnc2)cc1,geom_drugs,True,batch2,-4.801308155059815,0.2410554885864257,4.173761367797852,4.922992706298828,1.589753031730652,1.085792064666748,1.0,0.8714034557342529,0.52173912525177,1.0,1.9366761445999143,0.0,0.0,5.722831726074219,0.1272192299365997,0.0,0.7972622513771057,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.2031811028718948,-4.801308155059815
JDZUVFBVAMBPEP-UHFFFAOYSA-N,JDZUVFBVAMBPEP,Cc1ccc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1Cl,geom_drugs,True,batch2,-6.01778507232666,0.2500849664211273,1.6550012826919556,2.713230609893799,3.2230257987976074,1.19108247756958,1.0,1.0,0.7083333134651184,0.0,2.1934149265289307,0.0,0.0,2.6417202949523926,0.0,0.0,0.8742604851722717,0.0,0.0,9.0,27.0,5.0,1.0,0.0,0.1361716389656067,-6.01778507232666
JEBDQPSYGBYXBQ-QGOAFFKASA-N,JEBDQPSYGBYXBQ,CN1CCN(/C=N/c2c(C#N)cnn2-c2ccccc2)CC1,geom_drugs,True,batch2,-4.0364179611206055,0.2838782072067261,4.218170166015625,3.369723081588745,2.237917900085449,0.9918279647827148,0.9902660250663756,0.7798356413841248,0.409090906381607,0.0,2.4487555027008057,0.0,0.0660334825515747,2.5695621967315674,0.0,0.1458636224269867,1.0,0.0,0.0,12.0,19.0,3.0,2.0,0.0037499999161809,0.1481394916772842,-4.0364179611206055
JEBNHROQOLOTBV-UHFFFAOYSA-N,JEBNHROQOLOTBV,COc1ccccc1N1CCN(Cc2cccc(OC)c2O)CC1,geom_drugs,True,batch2,-6.521793365478516,0.2932522594928741,2.206960678100586,3.2011513710021973,3.1664845943450928,1.1200573444366455,1.0,1.0,0.6666666865348816,1.0,1.816695213317871,0.0,0.1172479018568992,2.8370981216430664,0.6793698072433472,0.1211724802851677,1.0,0.0,0.0,10.0,30.0,3.0,3.0,0.0,0.1852756738662719,-6.521793365478516
JECCPFFOZKIMAO-UHFFFAOYSA-N,JECCPFFOZKIMAO,Cc1cc(OCC(=O)NC2CCN(C)CC2)ccc1[N+](=O)[O-],geom_drugs,True,batch2,-5.339870452880859,0.312566339969635,0.551835834980011,1.9409384727478027,3.2551465034484863,1.0188673734664917,1.0,1.0,0.7272727489471436,0.0,2.252357721328736,0.0,0.1300299018621444,3.575106620788574,0.7411868572235107,0.1346852630376815,1.0,0.0,0.0,8.0,25.0,3.0,3.0,0.176499992609024,0.1978203654289245,-5.339870452880859
JEDOKSRNJYCYSV-UHFFFAOYSA-N,JEDOKSRNJYCYSV,O=C(NCC(=O)N1CCN(c2ccccc2)CC1)c1cccs1,geom_drugs,True,batch2,-6.180488109588623,0.2419058233499527,3.173266887664795,4.2339372634887695,3.16743278503418,1.0576057434082031,1.0,1.0,0.6086956262588501,1.0,2.034745931625366,0.0,0.0,7.635419368743896,0.0,0.0,0.5512422323226929,0.0,0.0,1.0,23.0,3.0,2.0,0.0,0.21424001455307,-6.180488109588623
JEEPBTWHGGAFCL-UHFFFAOYSA-O,JEEPBTWHGGAFCL,COc1ccc(C[NH2+]CCc2ccc(Cl)cc2)c(OC)c1OC,geom_drugs,True,batch2,-5.553933143615723,0.3023287951946258,3.2270750999450684,3.826469659805298,1.913707971572876,1.1150680780410769,1.0,1.0,0.52173912525177,1.0,1.9766781330108645,0.0,0.137285366654396,3.722277164459229,0.5628050565719604,0.1469739079475402,1.0,0.0,0.0,11.0,20.0,1.0,3.0,0.0,0.2210639864206314,-5.553933143615723
JEFNDTXEEJIKII-UHFFFAOYSA-N,JEFNDTXEEJIKII,O=C(NN=C1CCN(Cc2ccccc2)CC1)c1ccccc1,geom_drugs,True,batch2,-5.639789581298828,0.2794123888015747,4.04841423034668,3.684903621673584,1.22415292263031,1.0596415996551514,1.0,1.0,0.5652173757553101,0.0,2.358991861343384,0.0,0.0612978413701057,3.874742746353149,0.0,0.1373745650053024,1.0,0.0,0.0,6.0,26.0,1.0,1.0,0.0,0.128064215183258,-5.639789581298828
JEIGLUDPIDMVLU-UHFFFAOYSA-N,JEIGLUDPIDMVLU,CCc1c(C)sc(NC(=S)NC(C)C2CCCO2)c1C(=O)OC,geom_drugs,True,batch2,-4.745224475860596,0.2575676143169403,3.3574042320251465,3.1787214279174805,0.9473267197608948,1.1503368616104126,1.0,0.8754721879959106,0.5652173757553101,0.0,2.335606575012207,0.0,0.0162862762808799,5.278022766113281,0.5843403935432434,0.0479360371828079,0.8969561457633972,0.0,0.0,8.0,19.0,3.0,4.0,0.0,0.2210641950368881,-4.745224475860596
JEKLRUHIAPGZEG-UHFFFAOYSA-N,JEKLRUHIAPGZEG,Cc1ccccc1CN1CCN(C(=O)c2cccc(F)c2)CC1,geom_drugs,True,batch2,-5.9835405349731445,0.3078860938549042,2.135040283203125,1.9145859479904173,2.3594679832458496,1.056573510169983,1.0,1.0,0.695652186870575,0.0,2.296969413757324,0.0,0.1243108287453651,2.761854648590088,0.8503976464271545,0.1304223388433456,1.0,0.0,0.0,8.0,25.0,3.0,2.0,0.0,0.1521366983652115,-5.9835405349731445
JELXXKVFQGTPND-UHFFFAOYSA-N,JELXXKVFQGTPND,COc1cc(C(=O)NC(=S)Nc2nccs2)cc(OC)c1OC,geom_drugs,True,batch2,-3.702888250350952,0.1823203265666961,5.474567413330078,6.2283430099487305,3.145924568176269,1.0398852825164795,0.7584262490272522,0.3469339311122894,0.3913043439388275,1.0,2.097777843475342,0.0,0.0,6.226090431213379,0.1055857241153717,0.0,0.742652952671051,0.0,0.0,2.0,6.0,3.0,1.0,0.155071422457695,0.1627973318099975,-3.702888250350952
JEMTWDLGKLDSJI-UHFFFAOYSA-N,JEMTWDLGKLDSJI,O=C(CN1CCN(c2ncccn2)CC1)NCc1ccccc1,geom_drugs,True,batch2,-6.334388732910156,0.2575946152210235,3.154469013214112,3.528214931488037,1.7269269227981567,1.0510680675506592,1.0,1.0,0.6086956262588501,1.0,1.9355820417404173,0.0,0.0342662818729877,4.806638717651367,0.1359985619783401,0.1306642442941665,0.3345322906970978,0.0,0.0,6.0,23.0,4.0,3.0,0.0151111111044883,0.235973373055458,-6.334388732910156
JENDXUQVOYTXAD-UHFFFAOYSA-N,JENDXUQVOYTXAD,Cc1cccc(NCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1C,geom_drugs,True,batch2,-5.781224727630615,0.2529624104499817,3.5320777893066406,4.509108543395996,1.831226825714112,1.0366164445877075,1.0,1.0,0.6086956262588501,0.0,2.1943588256835938,0.0,0.0001560627715662,7.647459983825684,0.0805680751800537,0.043843425810337,0.5231229662895203,0.0,0.0,10.0,23.0,2.0,2.0,0.1862857192754745,0.2510513365268707,-5.781224727630615
JEOAQTNLXBCMAF-UHFFFAOYSA-N,JEOAQTNLXBCMAF,O=[N+]([O-])c1ccc(N2CCN(c3ccccc3O)CC2)c(Cl)c1,geom_drugs,True,batch2,-7.529661178588867,0.2541711926460266,0.87860107421875,2.409409523010254,3.0211634635925293,1.0173189640045166,1.0,1.0,0.739130437374115,0.0,2.1749825477600098,0.0,0.0,6.176677703857422,0.0,0.0,0.7542436122894287,0.0,0.0,6.0,25.0,4.0,1.0,0.1094444468617439,0.1706796288490295,-7.529661178588867
JERFSNBUZIQBCL-UHFFFAOYSA-N,JERFSNBUZIQBCL,COc1ccc(C(=S)N2CCN(c3ccccc3C)CC2)cc1,geom_drugs,True,batch2,-5.072568893432617,0.2654719352722168,3.716410636901856,3.39510464668274,1.700270414352417,1.1039140224456787,1.0,1.0,0.5652173757553101,0.0,2.312911033630371,0.0,0.0328075774013996,1.0360547304153442,0.9739647507667542,0.1057760640978813,1.0,0.0,0.0,12.0,24.0,2.0,1.0,0.0,0.1312922090291977,-5.072568893432617
JESAYHKOBLPFKF-UHFFFAOYSA-N,JESAYHKOBLPFKF,CCCCC(=O)Nc1ccc(C(=O)NCCN2CCOCC2)cc1,geom_drugs,True,batch2,-4.88771915435791,0.2401615977287292,3.576580762863159,3.640587091445923,1.6668469905853271,1.166078805923462,1.0,1.0,0.5833333134651184,1.0,1.92439877986908,0.0,0.0,4.704168319702148,0.543444812297821,0.0,0.8153245449066162,0.0,0.0,7.0,25.0,2.0,3.0,0.0592777766287326,0.1201297789812088,-4.88771915435791
JESXXJDWYDIVFK-UHFFFAOYSA-N,JESXXJDWYDIVFK,O=[N+]([O-])c1ccc(C(O)CNC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch2,-5.714676380157471,0.2175260484218597,4.241032600402832,3.412314176559448,-0.0964047759771347,0.982394278049469,0.9190678596496582,0.7457547783851624,0.5,2.0,1.915014147758484,0.0,0.0,1.8879510164260864,0.0,0.0,0.7882590889930725,1.0,0.9690059423446656,8.0,13.0,3.0,2.0,0.2285833358764648,0.1625804901123047,-5.714676380157471
JETNPWIMHULIBO-UHFFFAOYSA-N,JETNPWIMHULIBO,O=C(CCc1ccccc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-4.903347969055176,0.3058289289474487,0.335852712392807,1.8302618265151973,3.225709915161133,1.022451639175415,1.0,1.0,0.7272727489471436,1.0,1.967177510261536,0.0,0.1378638595342636,3.153849124908448,0.7406071424484253,0.1379372924566269,1.0,0.0,0.0,10.0,26.0,4.0,1.0,0.0,0.141426220536232,-4.903347969055176
JEUJJWQYXKPAKN-UZYVYHOESA-N,JEUJJWQYXKPAKN,COC(=O)/C(=N/Nc1ccc(C)cc1)N1CCCc2ccccc21,geom_drugs,True,batch2,-4.652234554290772,0.2529870569705963,3.836361885070801,3.7435221672058105,1.1043050289154053,1.091211438179016,1.0,0.7716982960700989,0.5,0.0,2.427122116088867,0.0,0.0045526986941695,5.773451805114746,0.2941491901874542,0.0476808995008468,0.6880209445953369,0.0,0.0,5.0,15.0,4.0,2.0,0.0,0.1114919334650039,-4.652234554290772
JEWJHTTZILLULZ-UHFFFAOYSA-N,JEWJHTTZILLULZ,O=C1c2ccccc2C(=O)c2c1cccc2N(CCO)CCO,geom_drugs,True,batch2,-3.697826385498047,0.2455747723579406,4.769214630126953,4.430896759033203,0.3342590034008026,1.001376390457153,1.0,0.8235852122306824,0.52173912525177,1.0,2.099640369415283,0.0,0.0,2.3847761154174805,0.3798406720161438,0.0,1.0,1.0,0.8136074542999268,5.0,17.0,4.0,3.0,0.2378666698932647,0.1848461478948593,-3.697826385498047
JEWNHEWDQGXKSB-UHFFFAOYSA-N,JEWNHEWDQGXKSB,c1ccc(Oc2cccc(OCCCCN3CCCC3)c2)cc1,geom_drugs,True,batch2,-4.872743606567383,0.2547006607055664,0.8663914203643799,2.3469955921173096,2.8787717819213867,1.1067813634872437,1.0,1.0,0.695652186870575,0.0,2.1703522205352783,0.0,0.0089695826172828,5.731553554534912,0.2110339105129242,0.0890481621026992,0.5921254754066467,0.0,0.0,6.0,24.0,3.0,3.0,0.0,0.1535023003816604,-4.872743606567383
JEXNGXDZDIAILR-UHFFFAOYSA-O,JEXNGXDZDIAILR,CCOc1cccc(C[NH2+]CCO)c1OCc1ccc(Cl)cc1Cl,geom_drugs,True,batch2,-5.256667613983154,0.2405891269445419,3.610063076019287,4.260213375091553,1.667120337486267,1.1705520153045654,1.0,0.9686915278434752,0.5416666865348816,3.0,1.7955820560455322,0.0,0.0454328805208206,5.363584041595459,0.3364919126033783,0.1464245170354843,1.0,0.0,0.0,7.0,16.0,2.0,3.0,0.0,0.1945284605026245,-5.256667613983154
JEYRGHGYBAVUFD-UHFFFAOYSA-N,JEYRGHGYBAVUFD,CC1CCCCN1CCCNc1c(C=O)c(=O)[nH]c2ccccc12,geom_drugs,True,batch2,-5.260162353515625,0.2576242089271545,3.652876615524292,3.838442325592041,1.1915044784545898,1.1281147003173828,1.0,1.0,0.5,1.0,2.047729969024658,0.0,0.0382610037922859,1.0659505128860474,0.790643572807312,0.1194589734077453,1.0,0.0,0.0,9.0,29.0,2.0,2.0,0.0346666648983955,0.1561186462640762,-5.260162353515625
JFCDMGGMCUKHST-UHFFFAOYSA-N,JFCDMGGMCUKHST,Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1,geom_drugs,True,batch2,-6.149124622344971,0.2487337589263916,4.077317714691162,4.871767520904541,2.916990280151367,1.0783655643463137,1.0,1.0,0.52173912525177,1.0,2.088319063186645,0.0,0.0166582502424716,5.257017612457275,0.0,0.095955342054367,0.7619028091430664,0.0,0.0,2.0,22.0,2.0,0.0,0.0,0.1666922271251678,-6.149124622344971
JFCSHXMHEAGXLU-UHFFFAOYSA-N,JFCSHXMHEAGXLU,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NNC(=O)C(N)=O,geom_drugs,True,batch2,-6.925107479095459,0.2215998917818069,4.101360321044922,4.883862495422363,1.3987419605255127,1.0661505460739136,1.0,0.8235852122306824,0.5652173757553101,3.0,1.905928373336792,0.0,1.5077044963618391e-06,9.409523010253906,0.0523240603506565,0.0463177412748336,0.2740476429462433,0.0,0.0,7.0,17.0,4.0,2.0,0.5454074144363403,0.5636924505233765,-6.925107479095459
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JFKMKSXVWJRHHF-UHFFFAOYSA-N,JFKMKSXVWJRHHF,O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccc(F)cc1,geom_drugs,True,batch2,-5.270284652709961,0.2512968778610229,3.296208620071411,4.185845375061035,3.284723281860352,1.0761576890945437,1.0,1.0,0.5416666865348816,0.0,2.141659736633301,0.0,0.0,6.97035551071167,0.1033021435141563,0.0,0.3869054913520813,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.2269866317510604,-5.270284652709961
JFLOLSPEDIXOBO-UHFFFAOYSA-N,JFLOLSPEDIXOBO,Nc1nc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1,geom_drugs,True,batch2,-4.933382034301758,0.2867985665798187,3.3505306243896484,3.381796836853028,1.1467188596725464,0.8775913715362549,1.0,0.5422756671905518,0.6521739363670349,0.0,2.377046823501587,0.0,0.0015806939918547,5.950623035430908,0.524592936038971,0.0104787098243832,0.696308970451355,0.0,0.0,2.0,8.0,7.0,1.0,1.0,0.6476492881774902,-4.933382034301758
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JFQASHVZFSYYCB-UHFFFAOYSA-N,JFQASHVZFSYYCB,Cc1cc(N=Nc2ccc(Cl)cc2)cc(CN2CCCC2)c1O,geom_drugs,True,batch2,-4.873102188110352,0.2484244257211685,2.4877731800079346,2.43031907081604,2.995894193649292,1.073491096496582,1.0,1.0,0.6086956262588501,1.0,1.8698498010635376,0.0,0.0156721789389848,5.736809730529785,0.1120456531643867,0.1566298156976699,0.3997962772846222,0.0,0.0,0.0,18.0,2.0,1.0,0.0,0.1306342184543609,-4.873102188110352
JFSLNMJMFONGOX-UHFFFAOYSA-N,JFSLNMJMFONGOX,COc1ccc(NC(=S)Nc2ccc(N(C)C(C)=O)cc2)cc1,geom_drugs,True,batch2,-4.923154354095459,0.2514807879924774,4.530620098114014,5.147871494293213,3.385136127471924,1.0698494911193848,1.0,0.9232904314994812,0.52173912525177,0.0,2.123943567276001,0.0,0.0,0.8546775579452515,0.8809367418289185,0.0,1.0,0.0,0.0,8.0,19.0,3.0,1.0,0.0,0.3747549951076507,-4.923154354095459
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JFVXGMCWCRFNIA-UHFFFAOYSA-O,JFVXGMCWCRFNIA,Cc1ccc(OCCCC[NH2+]C2CCCC(C)C2C)c(C)c1,geom_drugs,True,batch2,-5.101474285125732,0.2341638356447219,3.6086621284484863,4.3349127769470215,3.3542673587799072,1.1858351230621338,1.0,1.0,0.5454545617103577,2.0,1.970873475074768,0.0,0.0090363984927535,5.8961567878723145,0.0,0.111243724822998,0.3606027960777282,0.0,0.0,9.0,25.0,1.0,2.0,0.0,0.1321518123149871,-5.101474285125732
JFZRXJSPFDMTIE-NTEUORMPSA-N,JFZRXJSPFDMTIE,O=S(=O)(/C=C/c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,-6.004042148590088,0.250432938337326,0.9615897536277772,0.7788171172142029,2.747857570648194,1.1254479885101318,1.0,0.949233889579773,0.5833333134651184,0.0,2.4148173332214355,0.0,0.0,2.7824912071228027,0.0,0.0,0.2377360314130783,0.0,0.0,8.0,20.0,4.0,1.0,0.0,0.148876205086708,-6.004042148590088
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JGBIDOIXYMPSKV-UHFFFAOYSA-N,JGBIDOIXYMPSKV,Cc1cccc(NC2CCCCC2NS(=O)(=O)c2ccccc2)c1,geom_drugs,True,batch2,-5.2066755294799805,0.2402868121862411,4.360281944274902,5.0296950340271,2.174923896789551,1.1427956819534302,1.0,1.0,0.5,1.0,1.841827392578125,0.0,0.0,6.904320240020752,0.3687697052955627,0.0,0.4113564789295196,0.0,0.0,8.0,22.0,1.0,1.0,0.0,0.2100323438644409,-5.2066755294799805
JGBLWVCVESRLRS-UHFFFAOYSA-N,JGBLWVCVESRLRS,CCOc1ccc(CNCCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch2,-5.307856559753418,0.2564044296741485,2.98500657081604,4.09071683883667,2.772514581680298,1.0204731225967407,1.0,0.8973469734191895,0.5,1.0,2.0165553092956543,0.0,0.027713619172573,5.229710578918457,0.0916953831911087,0.1552447080612182,0.0558966733515262,0.0,0.0,3.0,18.0,2.0,2.0,0.0,0.154274508357048,-5.307856559753418
JGDXDIBUSQYNIJ-UHFFFAOYSA-N,JGDXDIBUSQYNIJ,Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1,geom_drugs,True,batch2,-5.328165054321289,0.2431426346302032,3.627958059310913,3.985994100570679,1.467767596244812,1.032315373420715,1.0,0.9711086750030518,0.5909090638160706,1.0,1.8977447748184204,0.0,0.0,3.921242713928223,0.0,0.0,0.2883747816085815,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.1888385117053985,-5.328165054321289
JGEQKAPUIBGVKY-UHFFFAOYSA-N,JGEQKAPUIBGVKY,COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch2,-6.01788330078125,0.2488080859184265,1.3591275215148926,2.9800467491149902,2.955033779144287,0.9914265275001526,1.0,1.0,0.7272727489471436,1.0,1.9555259943008425,0.0,0.0048115556128323,6.4734320640563965,0.0,0.1401912122964859,0.3882851004600525,0.0,0.0,6.0,25.0,3.0,2.0,0.0,0.135023608803749,-6.01788330078125
JGJDTUVUWZFEGG-UHFFFAOYSA-N,JGJDTUVUWZFEGG,CCOC(=O)CNc1nc(Cl)nc(Nc2ccc(Cl)cc2)n1,geom_drugs,True,batch2,-4.802039623260498,0.2201772332191467,3.756136417388916,4.540821552276611,1.5503966808319092,0.9869247078895568,0.930361807346344,0.7814270853996277,0.5,2.0,1.977683901786804,0.0,0.0009021377773024,7.118763446807861,0.3900973200798034,0.0419378578662872,0.3733200132846832,0.0,0.0,5.0,13.0,2.0,2.0,0.1382381021976471,0.1302493959665298,-4.802039623260498
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JGKXJDKTQVVMSE-UHFFFAOYSA-N,JGKXJDKTQVVMSE,COCCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,geom_drugs,True,batch2,-4.659014701843262,0.2118832170963287,4.605420112609863,5.178303718566895,1.9567021131515503,1.0727168321609497,0.9206330180168152,0.7716982960700989,0.4166666567325592,2.0,2.002240896224976,0.0,0.000734438013751,7.006900787353516,0.0088199032470583,0.0550158135592937,0.0503523796796798,0.0,0.0,4.0,15.0,2.0,2.0,0.2527036964893341,0.1445012986660003,-4.659014701843262
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JGQCBZDLRONWOG-UHFFFAOYSA-N,JGQCBZDLRONWOG,O=C(CCCCCNC(=S)Nc1ccc(Cl)cc1)C[N+](=O)[O-],geom_drugs,True,batch2,-4.214191913604736,0.2415954172611236,3.139686107635498,3.253615379333496,1.0979437828063965,1.0662652254104614,1.0,0.8754721879959106,0.5909090638160706,1.0,1.9963420629501345,0.0,0.0,2.3591573238372803,0.3821776807308197,0.0,0.7751601338386536,0.0,0.0,11.0,19.0,5.0,3.0,0.3370833396911621,0.2797176539897918,-4.214191913604736
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JGQUNNCRGONTTB-UHFFFAOYSA-O,JGQUNNCRGONTTB,c1ccc(-c2ccccc2OCCOCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch2,-2.868025064468384,0.27652108669281,2.269178628921509,3.243035316467285,3.294917583465576,1.1537491083145142,1.0,1.0,0.625,0.0,2.284311294555664,0.0,0.0584477223455905,2.527876138687134,0.2861411869525909,0.1308717131614685,1.0,0.0,0.0,7.0,27.0,4.0,4.0,0.0,0.1493886858224868,-2.868025064468384
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JHRXPPYVCZSHFQ-UHFFFAOYSA-N,JHRXPPYVCZSHFQ,O=C(NC(C(=O)c1ccccc1)N1CCOCC1)c1ccccc1,geom_drugs,True,batch2,-4.967926025390625,0.2511879205703735,3.9626662731170654,4.082545280456543,0.9540892839431764,1.080286741256714,1.0,0.9192217588424684,0.5416666865348816,0.0,2.26342248916626,0.0,0.0,5.384677886962891,0.3908207416534424,0.0,0.3429577350616455,0.0,0.0,8.0,17.0,3.0,1.0,0.0,0.188372790813446,-4.967926025390625
JHRYGTLAOSZTOJ-UHFFFAOYSA-N,JHRYGTLAOSZTOJ,CCN(CC)CC#CC(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch2,-5.018261432647705,0.2291968762874603,4.49530839920044,4.408853530883789,0.571394145488739,1.0748387575149536,0.9491869807243348,0.86733478307724,0.5,2.0,1.765199065208435,0.0,0.0234813094139099,5.825012683868408,0.487400621175766,0.1314830332994461,1.0,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.1755594313144683,-5.018261432647705
JHRZAMFRSIKIOP-UHFFFAOYSA-O,JHRZAMFRSIKIOP,O=C(c1cccc(Cl)c1)N1CC[NH+](CCCc2ccccc2)CC1,geom_drugs,True,batch2,-5.465911865234375,0.2559111714363098,1.959764122962952,3.3241190910339355,2.6893904209136963,1.1641290187835691,1.0,1.0,0.625,0.0,2.343746900558472,0.0,0.0127588240429759,4.976931571960449,0.0,0.0561901703476905,0.1664615124464035,0.0,0.0,4.0,25.0,3.0,1.0,0.0,0.169121578335762,-5.465911865234375
JHSJBKOPQJXJGT-UHFFFAOYSA-N,JHSJBKOPQJXJGT,O=C(NC(=Nc1ccccc1)N1CCOCC1)Nc1ccccc1,geom_drugs,True,batch2,-4.650149822235107,0.2153416126966476,4.810615062713623,5.1247100830078125,0.870306670665741,1.074150562286377,0.882423460483551,0.6460495591163635,0.4166666567325592,1.0,2.002937793731689,0.0,0.0075171622447669,5.2971720695495605,0.2886600792407989,0.0451445095241069,0.2436930239200592,0.0,0.0,2.0,12.0,3.0,0.0,0.0496666654944419,0.2250880151987075,-4.650149822235107
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JIJJTBPMXYXKNT-UHFFFAOYSA-N,JIJJTBPMXYXKNT,CCOc1ccc(N)c(SSc2cc(OCC)ccc2N)c1,geom_drugs,True,batch2,-5.650761127471924,0.2412270158529281,2.68200945854187,4.004812717437744,2.5597548484802246,1.0787670612335205,1.0,0.8714034557342529,0.5909090638160706,1.0,2.0206995010375977,0.0,0.0,4.503868103027344,0.0,0.0,0.2328932881355285,0.0,0.0,4.0,16.0,2.0,3.0,0.0874999985098838,0.2423749268054962,-5.650761127471924
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JILSLUDMEKLBRA-UHFFFAOYSA-N,JILSLUDMEKLBRA,CC1(C)CC(=O)C(C(O)c2ccc([N+](=O)[O-])cc2)C(C)(C)N1,geom_drugs,True,batch2,-7.067295074462891,0.2452246695756912,1.9904052019119265,3.3764514923095703,2.475349187850952,1.031254529953003,1.0,1.0,0.7727272510528564,1.0,1.6747093200683594,0.0,0.0044831284321844,6.343124866485596,0.2381608039140701,0.1059828028082847,0.135594442486763,0.0,0.0,8.0,20.0,5.0,0.0,0.4509722292423248,0.413152128458023,-7.067295074462891
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JIZJRSNIKWMADT-UFFVCSGVSA-N,JIZJRSNIKWMADT,CCOc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(Cl)cc1,geom_drugs,True,batch2,-3.5757620334625244,0.2534546554088592,3.4877872467041016,3.642931699752808,1.0456403493881226,1.1063799858093262,1.0,0.6938678622245789,0.5,1.0,1.9975229501724243,0.0,0.0284095034003257,1.9510804414749143,0.7539474368095398,0.0419581905007362,0.0942388474941253,2.0,1.2936683893203735,8.0,12.0,4.0,0.0,0.3913333415985107,0.1318589597940445,-3.5757620334625244
JJASTWDKIAYLRV-UHFFFAOYSA-O,JJASTWDKIAYLRV,C=CC[NH2+]CCOc1ccc(C(C)(C)c2ccccc2)cc1,geom_drugs,True,batch2,-3.2320868968963623,0.3107447028160095,1.913501739501953,3.0905470848083496,3.0076122283935547,1.10422945022583,1.0,1.0,0.7272727489471436,0.0,2.181804180145264,0.0,0.1334247887134552,2.70023775100708,0.707638680934906,0.142021507024765,1.0,0.0,0.0,13.0,30.0,2.0,2.0,0.0,0.1912918239831924,-3.2320868968963623
JJCFRYNCJDLXIK-UHFFFAOYSA-O,JJCFRYNCJDLXIK,C[NH+]1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,geom_drugs,True,batch2,-4.587349891662598,0.2847501635551452,4.386144161224365,5.083013534545898,1.692712426185608,1.0307670831680298,1.0,0.927359104156494,0.409090906381607,0.0,2.2927911281585693,0.0,0.0700284540653228,1.5576611757278442,0.6802430152893066,0.1374445855617523,1.0,0.0,0.0,6.0,21.0,1.0,1.0,0.0,0.1493528932332992,-4.587349891662598
JJDXOAXEXBMLHF-UHFFFAOYSA-N,JJDXOAXEXBMLHF,CCN(CC)CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,geom_drugs,True,batch2,-4.614738941192627,0.2767571806907654,3.3906915187835693,4.557883262634277,2.5197629928588867,1.1041433811187744,1.0,1.0,0.5416666865348816,0.0,2.2020339965820312,0.0,0.0578939281404018,1.4884682893753052,0.906964898109436,0.1204154342412948,0.4525536298751831,0.0,0.0,10.0,24.0,4.0,1.0,0.2056666612625122,0.28920778632164,-4.614738941192627
JJEUIPUVRNDLSY-KAMYIIQDSA-N,JJEUIPUVRNDLSY,N#C/C(=C(/O)CSC(=S)N1CCOCC1)c1nc2ccccc2[nH]1,geom_drugs,True,batch2,-6.924306869506836,0.2409753948450088,2.767932891845703,2.474232912063598,1.0155733823776243,1.089433670043945,1.0,0.9232904314994812,0.5833333134651184,1.0,1.689389705657959,0.0,0.0,4.5974297523498535,0.6049327254295349,0.0,1.0,1.0,0.804451048374176,8.0,19.0,3.0,3.0,0.2097499966621399,0.2101677805185318,-6.924306869506836
JJEXYTGDQNIOLN-UHFFFAOYSA-N,JJEXYTGDQNIOLN,CN(C)C(CNC(=S)Nc1ccccc1Cl)c1cccnc1,geom_drugs,True,batch2,-6.023875713348389,0.2591862082481384,3.06438946723938,4.096190452575684,2.0185468196868896,1.0710824728012085,1.0,0.93301922082901,0.5909090638160706,0.0,2.140187978744507,0.0,0.0172069333493709,5.523777961730957,0.0,0.1327470391988754,0.8800258636474609,0.0,0.0,1.0,17.0,2.0,2.0,0.0,0.1265755891799926,-6.023875713348389
JJFHYFRHANDDTO-UHFFFAOYSA-N,JJFHYFRHANDDTO,COc1cccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)c1,geom_drugs,True,batch2,-4.664588928222656,0.2583209574222564,1.744173288345337,3.438339948654175,2.470219373703003,1.1047742366790771,1.0,0.6979365348815918,0.5833333134651184,0.0,2.151921272277832,0.0,0.0169465858489274,4.214439392089844,0.2227673232555389,0.0438373200595378,0.3826662600040436,0.0,0.0,4.0,14.0,6.0,2.0,0.2768571376800537,0.2061535269021988,-4.664588928222656
JJHKEBUGJLPZIF-UHFFFAOYSA-N,JJHKEBUGJLPZIF,CCOc1ccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1,geom_drugs,True,batch2,-6.793484687805176,0.2405750900506973,2.3013229370117188,3.468097448348999,2.799607515335083,1.1131469011306765,1.0,1.0,0.7083333134651184,1.0,1.959979772567749,0.0,0.0,1.7603602409362793,0.3952881693840027,0.0,0.7387154698371887,0.0,0.0,6.0,23.0,4.0,1.0,0.0,0.1939797401428222,-6.793484687805176
JJIWESADTBLXAR-UHFFFAOYSA-O,JJIWESADTBLXAR,CCC(CC)[NH2+]Cc1ccc2c(c1)c1ccccc1n2CC,geom_drugs,True,batch2,-5.632571220397949,0.2605880498886108,2.3263583183288574,3.683382272720337,2.4756124019622803,1.0972329378128052,1.0,1.0,0.6818181872367859,0.0,2.177816390991211,0.0,0.0217021331191062,0.572705090045929,0.995231032371521,0.1218852773308754,1.0,1.0,0.5969781875610352,13.0,29.0,2.0,1.0,0.0,0.158290296792984,-5.632571220397949
JJJAZEISKYWVDO-UHFFFAOYSA-N,JJJAZEISKYWVDO,CC(C)(C)c1cc(C(=O)NCCN2CCCC2)cc(C(C)(C)C)c1,geom_drugs,True,batch2,-5.116327285766602,0.2634989023208618,2.810250997543335,3.892756938934326,2.167063474655152,1.2586092948913574,1.0,1.0,0.5833333134651184,0.0,2.264179944992065,0.0,0.0299686286598444,0.7853908538818359,0.9047484397888184,0.1287323534488678,1.0,0.0,0.0,13.0,26.0,3.0,2.0,0.0,0.1406745761632919,-5.116327285766602
JJOCTOOFUKJZEG-UHFFFAOYSA-O,JJOCTOOFUKJZEG,C[NH+](C)CCCNC(=O)c1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch2,-3.996358156204224,0.2522682249546051,1.9560034275054927,3.634575128555298,2.3402092456817627,1.0500072240829468,1.0,1.0,0.7272727489471436,0.0,2.254704475402832,0.0,0.0001038499613059,8.306439399719238,0.1532021462917328,0.1407901048660278,0.669297993183136,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1576108336448669,-3.996358156204224
JJPYDYBPZUXWLA-UHFFFAOYSA-N,JJPYDYBPZUXWLA,OCCC1CN(Cc2cccc3c2OCO3)CCN1C1CCCC1,geom_drugs,True,batch2,-6.284794807434082,0.2420971542596817,2.839988946914673,3.677662134170532,1.8932690620422363,1.1517993211746216,1.0,1.0,0.5833333134651184,1.0,1.897990107536316,0.0,0.004148350097239,6.43944787979126,0.1700841337442398,0.114361397922039,0.38308185338974,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.1525786519050598,-6.284794807434082
JJRPAPNYKNNKPN-UHFFFAOYSA-N,JJRPAPNYKNNKPN,CC1(C)Cc2ccccc2C(NNC(=O)c2ccncc2)=N1,geom_drugs,True,batch2,-4.65769100189209,0.257618248462677,3.22282338142395,4.271218776702881,2.2348313331604004,0.9831398129463196,0.999827802181244,0.6460495591163635,0.5454545617103577,0.0,2.3431143760681152,0.0,0.0,2.494744777679444,0.0,0.0,0.5681115984916687,0.0,0.0,2.0,11.0,5.0,0.0,0.1063333302736282,0.4527429044246673,-4.65769100189209
JJSOBWTWTRCBJL-LJQANCHMSA-N,JJSOBWTWTRCBJL,CCCC[C@@H]1CNCCN1CCc1cccc2ccccc12,geom_drugs,True,batch2,-5.345432758331299,0.2520752549171448,1.8041108846664429,3.0227389335632324,2.7634875774383545,1.1099355220794678,1.0,1.0,0.7272727489471436,0.0,2.159454822540283,0.0,0.0032368826214224,6.781942367553711,0.0,0.1600258946418762,0.5275221467018127,0.0,0.0,5.0,27.0,1.0,0.0,0.0,0.1849127113819122,-5.345432758331299
JJWPYPQVFPQHBU-VOTSOKGWSA-N,JJWPYPQVFPQHBU,Cc1cc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)n[nH]1,geom_drugs,True,batch2,-4.041582584381104,0.2413230836391449,3.8682429790496826,4.061967372894287,2.3234379291534424,1.075211524963379,1.0,0.5463443398475647,0.5,1.0,2.0926513671875,0.0,0.0,1.9398114681243896,0.2124537378549575,0.0,1.0,0.0,0.0,1.0,10.0,5.0,3.0,0.4632142782211303,0.1170715615153312,-4.041582584381104
JJXLXZXTPJZPFL-UHFFFAOYSA-N,JJXLXZXTPJZPFL,Cc1ccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)cc1Cl,geom_drugs,True,batch2,-6.098196983337402,0.2508246898651123,0.4427222609519958,2.1633167266845703,3.214677572250366,1.0970896482467651,1.0,1.0,0.8181818127632141,0.0,2.138476848602295,0.0,0.0,2.196293592453003,0.9749763011932372,0.0,1.0,0.0,0.0,7.0,24.0,4.0,3.0,0.0,0.185063898563385,-6.098196983337402
JJXWUNMHOADVIX-XMHGGMMESA-N,JJXWUNMHOADVIX,C/C(=N\Nc1ccccn1)c1ccc(N2CCOCC2)cc1,geom_drugs,True,batch2,-5.711631774902344,0.2550998628139496,1.5936089754104614,3.1621627807617188,2.743692874908448,1.0063369274139404,1.0,1.0,0.7272727489471436,0.0,2.263293743133545,0.0,0.0,3.125190019607544,0.5985804796218872,0.0,0.9981063008308412,0.0,0.0,4.0,21.0,3.0,0.0,0.0,0.1826585233211517,-5.711631774902344
JKAUEJKKIQTCJJ-KTKRTIGZSA-N,JKAUEJKKIQTCJJ,NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc(F)cc2)cc1,geom_drugs,True,batch2,-5.766887664794922,0.2525149285793304,0.2125923037528991,1.901705026626587,3.3234102725982666,0.9531469345092772,1.0,1.0,0.6818181872367859,1.0,1.7292941808700562,0.0,0.0,4.718008995056152,0.698951780796051,0.0,0.5803307890892029,1.0,0.9994387626647948,5.0,20.0,2.0,1.0,0.1950666606426239,0.2005318701267242,-5.766887664794922
JKEVCKARBFJSSC-UHFFFAOYSA-N,JKEVCKARBFJSSC,CC(=O)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1,geom_drugs,True,batch2,-6.073833465576172,0.2751795947551727,2.138066053390503,0.8634845018386841,1.8669368028640747,1.0989820957183838,1.0,1.0,0.625,1.0,1.812394857406616,0.0,0.0764194354414939,4.600093841552734,0.4136894345283508,0.1247488632798194,0.4702746272087097,0.0,0.0,11.0,21.0,4.0,3.0,0.0,0.1396112740039825,-6.073833465576172
JKFWNNDJNDXZMX-UHFFFAOYSA-N,JKFWNNDJNDXZMX,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)c(F)c1,geom_drugs,True,batch2,-5.202669620513916,0.2516144812107086,2.5675535202026367,3.953306436538696,2.21383285522461,1.0656917095184326,1.0,1.0,0.6666666865348816,0.0,2.400026559829712,0.0,0.0,5.284577369689941,0.3627643585205078,0.0,0.6569350361824036,0.0,0.0,6.0,22.0,3.0,1.0,0.0,0.1297090798616409,-5.202669620513916
JKICJQKNLPETJK-UHFFFAOYSA-N,JKICJQKNLPETJK,CC1CN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC(C)O1,geom_drugs,True,batch2,-5.228808403015137,0.2533638775348663,0.9392423033714294,1.5147433280944824,3.408673048019409,1.0287598371505735,1.0,1.0,0.6818181872367859,0.0,2.282520532608032,0.0,0.0,4.171353340148926,0.3588244318962097,0.0,0.8581715822219849,0.0,0.0,7.0,20.0,4.0,1.0,0.2353333383798599,0.1608529686927795,-5.228808403015137
JKJGCAYXOUPLHM-UHFFFAOYSA-N,JKJGCAYXOUPLHM,COc1cc(CNC(C)(C)CO)ccc1OCC(=O)NC(C)(C)C,geom_drugs,True,batch2,-6.63299036026001,0.2694801986217499,0.7040278315544128,1.917323112487793,3.0754547119140625,1.2126164436340332,1.0,1.0,0.6666666865348816,3.0,1.718575954437256,0.0,0.1098499000072479,2.317371129989624,0.8980498909950256,0.1334695369005203,1.0,1.0,0.992489457130432,15.0,21.0,5.0,5.0,0.2752777636051178,0.1664656996726989,-6.63299036026001
JKKLJBXTQRNNDJ-UHFFFAOYSA-N,JKKLJBXTQRNNDJ,C=CCNCC(=O)NN=C(c1ccccc1)c1ccccc1,geom_drugs,True,batch2,-1.6176389455795288,0.2792006433010101,3.781363725662232,4.124817848205566,1.1277645826339722,1.022508978843689,0.9683443307876588,0.6501182317733765,0.4545454680919647,0.0,2.33028531074524,0.0,0.0740631967782974,1.5236549377441406,0.5952566266059875,0.1495232433080673,1.0,0.0,0.0,7.0,14.0,4.0,1.0,0.0,0.1486494094133377,-1.6176389455795288
JKLHVPOVQPNOLM-UHFFFAOYSA-N,JKLHVPOVQPNOLM,O=C(Cc1ccccc1)Nc1ccc(N2CCCCC2)cc1,geom_drugs,True,batch2,-5.206810474395752,0.2429703325033188,1.694638967514038,2.59500789642334,3.368229389190674,1.0352401733398438,1.0,0.9970521926879884,0.5909090638160706,1.0,2.0294151306152344,0.0,0.0,4.594824314117432,0.2415943592786789,0.0,0.5148602724075317,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.1503993421792984,-5.206810474395752
JKNCBDOZPMOPLE-MHWRWJLKSA-N,JKNCBDOZPMOPLE,CCN(CC)c1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1,geom_drugs,True,batch2,-3.99951696395874,0.2530034482479095,2.784322738647461,3.998645544052124,2.3748350143432617,1.034666657447815,1.0,1.0,0.5909090638160706,0.0,2.283364534378052,0.0,0.0,7.389795303344727,0.0074039534665644,0.0,0.3398312926292419,0.0,0.0,8.0,24.0,2.0,1.0,0.0348888896405696,0.1646376997232437,-3.99951696395874
JKNLGMFKGWOASH-UHFFFAOYSA-N,JKNLGMFKGWOASH,Cc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1C,geom_drugs,True,batch2,-5.341681480407715,0.2546044290065765,4.061118125915527,3.9213364124298096,0.7216281294822693,1.0119569301605225,1.0,0.8973469734191895,0.5,0.0,2.189161777496338,0.0,0.0,9.20273494720459,0.5036291480064392,0.0,0.350104421377182,0.0,0.0,10.0,18.0,2.0,1.0,0.0,0.2694983780384063,-5.341681480407715
JKNNPLGRPYUOCT-UHFFFAOYSA-N,JKNNPLGRPYUOCT,Cc1cc(S(=O)(=O)NCCCN2CCOCC2)c(C)cc1Cl,geom_drugs,True,batch2,-5.497888088226318,0.2659254968166351,1.4948134422302246,1.96658992767334,3.143304347991944,1.1003583669662476,1.0,1.0,0.7272727489471436,1.0,1.9549626111984253,0.0,0.0559076890349388,4.786550045013428,0.3722800612449646,0.1048978641629219,0.6531577706336975,0.0,0.0,9.0,23.0,3.0,1.0,0.0,0.2719429135322571,-5.497888088226318
JKRZCVYVJJOMJQ-IRNAAHPTSA-N,JKRZCVYVJJOMJQ,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC1CCCO1,geom_drugs,True,batch2,-5.728959560394287,0.2403935343027115,1.3107552528381348,2.8334274291992188,2.67956805229187,1.1295197010040283,1.0,1.0,0.6666666865348816,1.0,2.066313028335572,0.0,0.0,1.959201693534851,0.2327752858400344,0.0,1.0,0.0,0.0,8.0,23.0,5.0,3.0,0.2702777683734894,0.1036531925201416,-5.728959560394287
JKRZCVYVJJOMJQ-TYVLWQRCSA-N,JKRZCVYVJJOMJQ,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCC1CCCO1,geom_drugs,True,batch2,-5.691664218902588,0.2403903603553772,1.7769553661346436,3.41208291053772,2.37674331665039,1.1298638582229614,1.0,1.0,0.6666666865348816,1.0,1.994544506072998,0.0,0.0,1.970322132110596,0.297283411026001,0.0,0.7125180959701538,1.0,0.2823507487773895,9.0,22.0,6.0,4.0,0.3243333399295807,0.1550991833209991,-5.691664218902588
JKRZKHCIMKZLTP-UHFFFAOYSA-N,JKRZKHCIMKZLTP,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccco1,geom_drugs,True,batch2,-4.26033878326416,0.2723043262958526,3.954747676849365,4.125668525695801,1.052718162536621,0.9602293968200684,1.0,0.8195165395736694,0.5909090638160706,1.0,2.0555052757263184,0.0,0.0469300523400306,3.326504230499268,0.4085597991943359,0.0471181869506835,1.0,0.0,0.0,5.0,15.0,4.0,4.0,0.3528888821601867,0.1450962126255035,-4.26033878326416
JKSHOGLJLZHTIS-UHFFFAOYSA-N,JKSHOGLJLZHTIS,Cc1oc(-c2ccccc2Cl)nc1CN1CCCCC1CO,geom_drugs,True,batch2,-6.377248287200928,0.2404908090829849,2.87909197807312,3.932924747467041,2.538684844970703,1.049376368522644,1.0,1.0,0.6363636255264282,2.0,1.994995355606079,0.0,0.0183136500418186,5.471447944641113,0.2331445962190628,0.1330417543649673,0.7179256677627563,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.1525911837816238,-6.377248287200928
JKVLJNLOJVJRFM-UHFFFAOYSA-N,JKVLJNLOJVJRFM,CC(C)Nc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(C)C)n1,geom_drugs,True,batch2,-6.271345138549805,0.2301852107048034,3.0830647945404053,3.726918458938599,1.5924111604690552,1.1606308221817017,1.0,0.9232904314994812,0.6666666865348816,2.0,1.970252513885498,0.0,0.0,3.668931722640991,0.3766062557697296,0.0,1.0,0.0,0.0,7.0,19.0,7.0,2.0,0.649055540561676,0.222183957695961,-6.271345138549805
JKXZTOWNNCLHEX-UHFFFAOYSA-N,JKXZTOWNNCLHEX,O=C(CN1CCCc2ccccc21)Nc1ccc(F)cc1[N+](=O)[O-],geom_drugs,True,batch2,-5.354889392852783,0.2541734278202057,1.9785887002944944,3.466809034347534,2.499418973922729,1.0172903537750244,1.0,0.9439491033554076,0.7083333134651184,0.0,2.21058201789856,0.0,0.0,1.4770610332489014,0.5415685176849365,0.0,0.834662914276123,0.0,0.0,7.0,17.0,6.0,2.0,0.257999986410141,0.1530676633119583,-5.354889392852783
JLEMQLBSRKEYKP-UHFFFAOYSA-N,JLEMQLBSRKEYKP,O=C1C=C(Nc2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1,geom_drugs,True,batch2,-7.3332438468933105,0.2527361810207367,1.3396530151367188,3.010415554046631,2.434447288513184,0.9520286917686462,1.0,1.0,0.7272727489471436,1.0,2.06963324546814,0.0,0.0,2.9958457946777344,0.0,0.0,0.3068955838680267,0.0,0.0,5.0,17.0,4.0,1.0,0.0,0.1466231942176818,-7.3332438468933105
JLICFWOVWLMQBJ-UHFFFAOYSA-N,JLICFWOVWLMQBJ,N#CCc1c(C#N)c(N)nc(N2CCN(C=O)CC2)c1C#N,geom_drugs,True,batch2,-7.690994262695312,0.2545406818389892,1.9594656229019165,3.3663339614868164,2.4496781826019287,0.9434552192687988,1.0,1.0,0.7727272510528564,1.0,1.8229938745498653,0.0,0.0,2.441436529159546,0.7604964375495911,0.0,0.3605048954486847,0.0,0.0,5.0,22.0,5.0,3.0,0.7690625190734863,0.1764378845691681,-7.690994262695312
JLJLNIVXUPAMTC-UHFFFAOYSA-N,JLJLNIVXUPAMTC,O=C(Nc1ccccc1N1CCOCC1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-4.949107646942139,0.2271309196949005,3.996459722518921,4.391797065734863,1.1735706329345703,1.0357849597930908,0.9367669820785522,0.6201061010360718,0.5,1.0,1.9524109363555908,0.0,0.0,1.6991971731185913,0.2314505726099014,0.0,0.7999573349952698,0.0,0.0,6.0,10.0,5.0,1.0,0.2941666543483734,0.2923121154308319,-4.949107646942139
JLNMWZOAVAJRGI-LICLKQGHSA-N,JLNMWZOAVAJRGI,Cc1nc(N/N=C/c2ccc(O)cc2O)cc(N2CCOCC2)n1,geom_drugs,True,batch2,-5.837160110473633,0.2422833889722824,3.240622043609619,4.596689224243164,2.419928550720215,1.0486308336257937,1.0,0.7935730814933777,0.5416666865348816,1.0,2.0969700813293457,0.0,0.0,2.770078420639038,0.0,0.0,0.6776646971702576,0.0,0.0,4.0,14.0,4.0,2.0,0.3591666519641876,0.1270835399627685,-5.837160110473633
JLPIWKNGEVSKFT-UHFFFAOYSA-N,JLPIWKNGEVSKFT,S=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.136980056762695,0.2773783206939697,4.120751857757568,4.295147895812988,1.5340118408203125,1.0860788822174072,1.0,1.0,0.5,0.0,2.160197734832764,0.0,0.0585096478462219,4.075433731079102,0.0,0.1417315751314163,1.0,0.0,0.0,4.0,22.0,1.0,0.0,0.0,0.1678857654333114,-5.136980056762695
JLQCGZCRAKDWET-UHFFFAOYSA-N,JLQCGZCRAKDWET,Cc1cc2c(OCC(O)CNC3CCCCC3)cccc2[nH]1,geom_drugs,True,batch2,-5.798177242279053,0.2771221101284027,1.8962373733520508,1.46485698223114,3.1377460956573486,1.071828007698059,1.0,1.0,0.6363636255264282,1.0,1.889550805091858,0.0,0.0793363898992538,4.216088771820068,0.5047109723091125,0.1026993691921234,0.4729746580123901,1.0,0.9908829927444458,7.0,20.0,3.0,4.0,0.0,0.2107203751802444,-5.798177242279053
JLQKIPRBSDZAAV-UHFFFAOYSA-N,JLQKIPRBSDZAAV,Nc1nc(NCc2ccco2)nc(N2CCCC2)c1[N+](=O)[O-],geom_drugs,True,batch2,-6.057392597198486,0.2648446559906006,3.2962188720703125,3.834115982055664,1.817762851715088,0.9427670240402222,1.0,0.7976417541503906,0.6818181872367859,1.0,1.656169056892395,0.0,0.022556809708476,3.974731922149658,0.0,0.0524172931909561,0.6814451813697815,0.0,0.0,8.0,16.0,7.0,4.0,0.8212037086486816,0.5849209427833557,-6.057392597198486
JLVSTIDDZNQQSP-YBEGLDIGSA-N,JLVSTIDDZNQQSP,CCOc1cc(/C=C2\SC(N3CCCC(C)C3)=NC2=O)ccc1O,geom_drugs,True,batch2,-5.141794681549072,0.2504443824291229,3.355210304260254,4.411457061767578,2.7047536373138428,1.1243298053741455,1.0,0.9711086750030518,0.5416666865348816,0.0,2.125772953033448,0.0,0.0,2.90523362159729,0.4028478562831878,0.0,0.5338519215583801,0.0,0.0,6.0,19.0,2.0,2.0,0.0142000000923872,0.2367904186248779,-5.141794681549072
JLXVIIHLNXSRMH-UHFFFAOYSA-N,JLXVIIHLNXSRMH,CNC(=S)N1N=C2c3ccccc3CCC2C1c1ccccc1Cl,geom_drugs,True,batch2,-6.151278018951416,0.2406600713729858,3.3295724391937256,2.374006509780884,1.5669920444488523,1.1070680618286133,1.0,1.0,0.5416666865348816,1.0,1.733259916305542,0.0,0.0,4.777369022369385,0.5724676847457886,0.0,0.2784497737884521,0.0,0.0,10.0,21.0,2.0,1.0,0.0,0.1912301629781723,-6.151278018951416
JLYWCHLTLCGOMW-GJZGRUSLSA-N,JLYWCHLTLCGOMW,COc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(OC)cc3[C@H](C2)N1C,geom_drugs,True,batch2,-5.760540008544922,0.3124611675739288,3.7601914405822754,5.06431245803833,2.3196463584899902,1.0639139413833618,1.0,1.0,0.5833333134651184,0.0,2.139189004898072,0.0,0.1350806951522827,3.274758100509644,0.7109930515289307,0.1352695524692535,1.0,0.0,0.0,5.0,19.0,3.0,3.0,0.0216000005602836,0.2199925780296325,-5.760540008544922
JMAFPAHNCACANZ-UHFFFAOYSA-N,JMAFPAHNCACANZ,Cc1cc(F)ccc1N1CCC(N2CCN(C)C(CCO)C2)CC1,geom_drugs,True,batch2,-7.4411702156066895,0.2463523596525192,2.588071346282959,3.793316125869751,3.260742425918579,1.1865806579589844,1.0,1.0,0.625,1.0,1.855391502380371,0.0,0.0139039624482393,5.314655303955078,0.0,0.0850520133972168,0.4591524600982666,0.0,0.0,3.0,28.0,2.0,0.0,0.0,0.1805498450994491,-7.4411702156066895
JMAXQMPBFQPLQH-UHFFFAOYSA-N,JMAXQMPBFQPLQH,Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(N)cc1,geom_drugs,True,batch2,-5.902022838592529,0.2403145581483841,2.1283562183380127,2.755669116973877,3.0855116844177246,1.138953447341919,1.0,0.9192217588424684,0.5833333134651184,1.0,1.8554925918579104,0.0,0.0,6.045553684234619,0.1099816933274269,0.0,0.6473798155784607,0.0,0.0,6.0,17.0,3.0,2.0,0.2152500003576278,0.1603922396898269,-5.902022838592529
JMDPYGDHPMIGOJ-UHFFFAOYSA-N,JMDPYGDHPMIGOJ,COc1ccc(COCC(O)CN2CCCC(C(F)(F)F)C2)cc1,geom_drugs,True,batch2,-5.653742790222168,0.2517916858196258,2.2925350666046143,3.7339134216308594,2.154874801635742,1.1180214881896973,1.0,1.0,0.625,0.0,2.266940355300904,0.0,0.0028386272024363,6.116154670715332,0.2181008905172348,0.0475821420550346,0.8805513978004456,0.0,0.0,11.0,24.0,4.0,4.0,0.0,0.161457359790802,-5.653742790222168
JMDWGHPOWRAOAW-UHFFFAOYSA-N,JMDWGHPOWRAOAW,Cc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)cc1C,geom_drugs,True,batch2,-5.088314533233643,0.2754192054271698,1.1278873682022097,2.349947690963745,3.179073572158813,0.982967734336853,1.0,0.8195165395736694,0.6363636255264282,0.0,2.150010585784912,0.0,0.0394120588898658,2.546856641769409,0.7642986178398132,0.0438476428389549,0.8762229084968567,0.0,0.0,3.0,15.0,5.0,2.0,0.3722222149372101,0.180016204714775,-5.088314533233643
JMGIVNAZXZTUGV-UHFFFAOYSA-N,JMGIVNAZXZTUGV,CCOc1ccccc1N1CCN(C(=O)NC2CCCCC2)CC1,geom_drugs,True,batch2,-5.143956661224365,0.2605772018432617,2.7207376956939697,1.4107540845870972,1.76754629611969,1.173448085784912,1.0,1.0,0.625,0.0,2.297768831253052,0.0,0.0232069622725248,1.6327147483825684,0.4626499712467193,0.0428861118853092,1.0,0.0,0.0,5.0,28.0,4.0,4.0,0.0,0.1624723076820373,-5.143956661224365
JMHSNITUKIQCAQ-UHFFFAOYSA-N,JMHSNITUKIQCAQ,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C,geom_drugs,True,batch2,-4.118188858032227,0.23762908577919,4.3661932945251465,4.046412467956543,0.653817355632782,1.0464229583740234,0.9643957614898682,0.6719930768013,0.5,1.0,2.089040517807007,0.0,0.009209462441504,5.023431301116943,0.1919853240251541,0.0422922633588314,0.7020862102508545,0.0,0.0,2.0,12.0,3.0,3.0,0.0,0.2978322505950928,-4.118188858032227
JMIKETZXJPBZNZ-GIJQJNRQSA-N,JMIKETZXJPBZNZ,COc1cc(/C=N/NC(=S)NCC2CCCO2)cc(OC)c1OC,geom_drugs,True,batch2,-4.645251750946045,0.2502728402614593,1.9642778635025024,3.228623628616333,2.494762420654297,1.1448602676391602,1.0,0.7457547783851624,0.5416666865348816,0.0,2.2608659267425537,0.0,0.0,6.241292953491211,0.3385469317436218,0.0,0.5504421591758728,1.0,0.618014395236969,6.0,14.0,4.0,3.0,0.1270476132631302,0.131924495100975,-4.645251750946045
JMKGTANZMBGADG-UHFFFAOYSA-O,JMKGTANZMBGADG,OC(CC#CC[NH+]1CCCCCC1)(c1ccccc1)C1CCCC1,geom_drugs,True,batch2,-6.315878391265869,0.2738732695579529,0.4849262237548828,2.146678924560547,3.026965379714966,1.227039456367493,1.0,1.0,0.7083333134651184,0.0,2.141319274902344,0.0,0.0529804043471813,4.074166297912598,0.3117254078388214,0.0641333013772964,1.0,1.0,0.3672115802764892,14.0,33.0,2.0,2.0,0.0,0.3456928431987762,-6.315878391265869
JMOQHXGEMPHAGA-UHFFFAOYSA-N,JMOQHXGEMPHAGA,Cc1cc(C)nc(/N=C(\N)Nc2ccc(S(N)(=O)=O)cc2)n1,geom_drugs,True,batch2,-5.0738911628723145,0.2661969661712646,2.236154317855835,3.8508458137512207,2.4461591243743896,0.9740214943885804,1.0,0.6201061010360718,0.6818181872367859,0.0,2.1238794326782227,0.0,0.0161451138556003,4.267953872680664,0.1916897296905517,0.0429439581930637,0.4689040780067444,0.0,0.0,7.0,11.0,7.0,0.0,1.0,0.2004968523979187,-5.0738911628723145
JMRAPTPJCJTJOG-UHFFFAOYSA-N,JMRAPTPJCJTJOG,Cc1ccc(O)c(C(=O)c2cnc(/N=C(\N)N(C)C)nc2)c1,geom_drugs,True,batch2,-5.636683940887451,0.2498964667320251,1.8649678230285645,1.952962636947632,3.279719829559326,0.9677993059158324,1.0,1.0,0.7272727489471436,1.0,1.942767143249512,0.0,0.0,0.8135685920715332,0.8970713019371033,0.0,1.0,1.0,0.2375673502683639,5.0,19.0,4.0,2.0,0.4257142841815948,0.3814407885074615,-5.636683940887451
JMTKRDBWAABAMB-UHFFFAOYSA-N,JMTKRDBWAABAMB,O=C(N/C=N/O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1,geom_drugs,True,batch2,-4.879758834838867,0.2559079527854919,1.3954659700393677,2.39471173286438,2.7010974884033203,0.9918853044509888,1.0,0.8195165395736694,0.625,2.0,1.9431997537612915,0.0,0.0429286956787109,1.8672159910202024,0.6780106425285339,0.0669280961155891,1.0,1.0,0.9847137928009032,8.0,15.0,6.0,4.0,0.6025000214576721,0.2794400155544281,-4.879758834838867
JMVMHHLBUPGJQX-UHFFFAOYSA-N,JMVMHHLBUPGJQX,Cc1cccc(NC(=S)NNC(=O)c2csc(C(C)C)c2)c1,geom_drugs,True,batch2,-4.667341709136963,0.2514781355857849,0.3993335664272308,1.8006227016448977,3.423162937164306,1.0699354410171509,1.0,0.6679243445396423,0.5909090638160706,0.0,2.2864811420440674,0.0,0.0,3.377339124679565,0.0,0.0,0.6599084138870239,0.0,0.0,7.0,11.0,4.0,1.0,0.0,0.1746302396059036,-4.667341709136963
JMVYTEPRPHUMBV-OVCLIPMQSA-N,JMVYTEPRPHUMBV,CCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1OC,geom_drugs,True,batch2,-4.147310256958008,0.2280020117759704,4.473414897918701,5.386263847351074,2.677048444747925,0.9728458523750304,0.8619130253791809,0.4466391503810882,0.5,1.0,1.965436220169068,0.0,0.0298135504126548,1.8754361867904663,0.3672182559967041,0.0462277494370937,1.0,0.0,0.0,0.0,8.0,6.0,0.0,0.518625020980835,0.1496908366680145,-4.147310256958008
JMVYXOPKPKIJOX-UHFFFAOYSA-N,JMVYXOPKPKIJOX,CC1CN(C2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC(C)O1,geom_drugs,True,batch2,-5.608328819274902,0.2550580501556396,1.73583722114563,3.102517604827881,3.125386476516724,1.189075231552124,1.0,1.0,0.625,0.0,2.220494508743286,0.0,0.0110411513596773,5.607970237731934,0.0,0.0940998941659927,0.6671335697174072,0.0,0.0,3.0,23.0,4.0,0.0,0.0,0.1695930957794189,-5.608328819274902
JMXROBQVPVRGQM-UHFFFAOYSA-N,JMXROBQVPVRGQM,O=C1CCCN2N=C(SCC(=O)Nc3ccc(F)cc3F)SC2=N1,geom_drugs,True,batch2,-5.712952136993408,0.2436162680387497,3.284140348434448,4.268122673034668,3.28017520904541,1.024946212768555,1.0,0.6979365348815918,0.5416666865348816,1.0,1.845262885093689,0.0,0.0,1.751428723335266,0.7926071286201477,0.0,0.4344440102577209,0.0,0.0,5.0,14.0,4.0,0.0,0.1570000052452087,0.097519651055336,-5.712952136993408
JMXVXXYHXWIOOS-UHFFFAOYSA-N,JMXVXXYHXWIOOS,CN(C)C=NC(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1,geom_drugs,True,batch2,-6.1025824546813965,0.2450436949729919,1.1033562421798706,1.81048321723938,3.241128206253052,1.1326165199279783,1.0,1.0,0.6666666865348816,1.0,2.0065839290618896,0.0,0.0103953266516327,5.511407375335693,0.2134579271078109,0.0790558382868766,0.7061818242073059,0.0,0.0,5.0,19.0,3.0,1.0,0.0553000010550022,0.6075020432472229,-6.1025824546813965
JMYQPHVQYYQNOG-UHFFFAOYSA-O,JMYQPHVQYYQNOG,CC1CCCC(C)[NH+]1CC(O)COc1c(F)cc(Br)cc1F,geom_drugs,True,batch2,-4.954399108886719,0.2769021689891815,3.8261618614196777,5.068356513977051,2.498518228530884,1.0804301500320437,1.0,1.0,0.5,2.0,1.8460924625396729,0.0,0.10159532725811,2.927032232284546,0.6122340559959412,0.1035055592656135,1.0,0.0,0.0,11.0,26.0,2.0,1.0,0.0,0.1730254888534546,-4.954399108886719
JMYTXWSBHSDZNI-UHFFFAOYSA-N,JMYTXWSBHSDZNI,Cc1cc(C)c2c(n1)sc1c(N3CCN(C)CC3)ncnc12,geom_drugs,True,batch2,-4.729726791381836,0.2551741898059845,2.837174415588379,4.27078104019165,2.2439560890197754,1.0059641599655151,1.0,0.9929835200309752,0.6818181872367859,0.0,2.187517642974853,0.0,8.868694567354396e-05,8.349626541137695,0.0,0.1343123018741607,0.8839853405952454,0.0,0.0,9.0,17.0,3.0,0.0,0.0,0.2411598712205886,-4.729726791381836
JNCJVINHYDUXLL-UHFFFAOYSA-N,JNCJVINHYDUXLL,Cc1ccc(F)cc1NC(=O)CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-6.603619575500488,0.2983168661594391,3.64702582359314,2.2157857418060303,0.8537434935569763,1.0808029174804688,1.0,1.0,0.5833333134651184,1.0,1.7778874635696411,0.0,0.1269821524620056,3.23808217048645,0.5509821176528931,0.1270281970500946,0.3507230579853058,1.0,0.8959401845932007,14.0,25.0,3.0,3.0,0.0,0.1546309441328048,-6.603619575500488
JNDCLUTZOMIMQG-RGVLZGJSSA-N,JNDCLUTZOMIMQG,C/C(=N\NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch2,-3.6539363861083984,0.2521130740642547,2.49039363861084,3.9994056224823,2.6365268230438232,1.0525017976760864,1.0,0.86733478307724,0.5833333134651184,0.0,2.233418703079224,0.0,0.0,2.4372503757476807,0.7423299551010132,0.0,1.0,0.0,0.0,5.0,14.0,3.0,1.0,0.0,0.6087809801101685,-3.6539363861083984
JNDONVBYUGJASL-UHFFFAOYSA-O,JNDONVBYUGJASL,CC(C)(c1ccccc1)c1ccc(OCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch2,-4.082465171813965,0.2827698290348053,1.2391778230667114,2.6291019916534424,2.7031688690185547,1.1776916980743408,1.0,1.0,0.5833333134651184,0.0,2.347273349761963,0.0,0.0725545063614845,1.77271568775177,0.8381401300430298,0.120738036930561,1.0,0.0,0.0,9.0,24.0,2.0,3.0,0.0,0.1140475422143936,-4.082465171813965
JNEWRCACYCRUNG-UHFFFAOYSA-N,JNEWRCACYCRUNG,NC(=O)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1,geom_drugs,True,batch2,-5.772753715515137,0.2458692491054535,4.265641689300537,4.731930732727051,1.282496213912964,0.998480260372162,1.0,0.927359104156494,0.5,1.0,2.0991978645324707,0.0,0.0,6.438692569732666,0.3069094717502594,0.0,0.7214870452880859,0.0,0.0,5.0,21.0,3.0,2.0,0.1211000010371208,0.1335252076387405,-5.772753715515137
JNHCIKVGMVQAGZ-UHFFFAOYSA-N,JNHCIKVGMVQAGZ,COC1(OC)N=C(N)C2(C#N)C(c3ccc(C)cc3)C12C#N,geom_drugs,True,batch2,-4.784177780151367,0.2583924233913421,4.60384464263916,4.505598545074463,0.8377169966697693,0.9777491092681884,1.0,1.0,0.5,0.0,2.367276906967163,0.0,0.0,5.852504730224609,0.5152607560157776,0.0,0.8027783036231995,0.0,0.0,4.0,19.0,0.0,2.0,0.0,0.2006778866052627,-4.784177780151367
JNJQPGQRNYZXRG-UHFFFAOYSA-N,JNJQPGQRNYZXRG,CC(Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-])c1ccccc1,geom_drugs,True,batch2,-4.441316604614258,0.2511261701583862,4.849919319152832,4.760448455810547,0.2556574046611786,1.0827813148498535,1.0,0.9970521926879884,0.4583333432674408,0.0,2.294861078262329,0.0,0.0,5.17441463470459,0.595607340335846,0.0,0.8601794242858887,0.0,0.0,4.0,20.0,1.0,1.0,0.0212222225964069,0.2303596436977386,-4.441316604614258
JNLRHJSRCGDGQG-UHFFFAOYSA-N,JNLRHJSRCGDGQG,Cc1nc(C(F)(F)F)c(C(=O)N/N=C(\N)c2cccnc2)s1,geom_drugs,True,batch2,-6.133111953735352,0.2939668893814087,1.0510188341140747,2.4586081504821777,3.156207799911499,0.9114265441894532,1.0,0.6942881941795349,0.7272727489471436,0.0,2.399868965148926,0.0,0.0462048351764678,3.167741537094116,0.0,0.092433713376522,0.8122610449790955,0.0,0.0,2.0,11.0,5.0,3.0,0.461944431066513,0.1714087724685669,-6.133111953735352
JNNOSTQEZICQQP-UHFFFAOYSA-N,JNNOSTQEZICQQP,Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,geom_drugs,True,batch2,-5.331246852874756,0.2414703518152237,3.9974215030670166,4.657290458679199,1.8176753520965576,0.9891613125801086,0.9781801104545592,0.8292453289031982,0.5454545617103577,1.0,1.9156782627105715,0.0,3.606183599913493e-05,8.738180160522461,0.2247128188610077,0.154236301779747,0.1767061948776245,0.0,0.0,2.0,12.0,2.0,2.0,0.0,0.1852492541074752,-5.331246852874756
JNPCSNWYTDDDSK-UHFFFAOYSA-N,JNPCSNWYTDDDSK,Cc1cc(NCCNC2=CC(=O)CCC2)nc2ccccc12,geom_drugs,True,batch2,-4.538575172424316,0.2341867536306381,2.7266085147857666,4.058287620544434,2.3580310344696045,1.0171183347702026,1.0,0.9232904314994812,0.5909090638160706,2.0,1.85628354549408,0.0,0.0,3.319382905960083,0.8426401615142822,0.0,0.172749251127243,0.0,0.0,5.0,19.0,4.0,3.0,0.0,0.1111556142568588,-4.538575172424316
JNPKOHLNIZJFBY-UHFFFAOYSA-N,JNPKOHLNIZJFBY,COc1ccc(NC2CCCN(C(=O)C3(C)CCCCC3)C2)cc1,geom_drugs,True,batch2,-6.569308757781982,0.2500927448272705,3.309361219406128,4.2691330909729,3.115692138671875,1.1877275705337524,1.0,1.0,0.625,0.0,2.160128593444824,0.0,0.0,3.079812526702881,0.0,0.0,0.294889897108078,0.0,0.0,8.0,30.0,2.0,2.0,0.0,0.243497148156166,-6.569308757781982
JNZMHFFFQPMHBG-UHFFFAOYSA-N,JNZMHFFFQPMHBG,CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2,geom_drugs,True,batch2,-5.290443420410156,0.2502430081367492,4.299952507019043,4.938243389129639,1.4991514682769775,1.180129051208496,1.0,0.8454599976539612,0.5,0.0,2.164893627166748,0.0,0.0002889759780373,7.828471183776855,0.2362464815378189,0.1224155575037002,0.1183897331357002,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.4831550717353821,-5.290443420410156
JOBDUCMCHAIVCJ-UHFFFAOYSA-N,JOBDUCMCHAIVCJ,C=CCn1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1=O,geom_drugs,True,batch2,-5.741630554199219,0.2552931010723114,3.118166446685791,4.295517444610596,1.95434832572937,1.0042724609375,1.0,1.0,0.6818181872367859,0.0,2.1158769130706787,0.0,0.0,2.711420774459839,0.0,0.0,0.7053498029708862,0.0,0.0,6.0,19.0,4.0,1.0,0.0,0.3639526665210724,-5.741630554199219
JOBNSMMJJGRSBT-UBKPWBPPSA-N,JOBNSMMJJGRSBT,COC(=O)c1cc(C(O)(C(=O)OC)C(F)(F)F)c(/N=C/N(C)C)s1,geom_drugs,True,batch2,-4.107971668243408,0.2049577087163925,4.589809894561768,5.008482456207275,1.3672035932540894,1.0469964742660522,0.8331601023674011,0.5722878575325012,0.4166666567325592,1.0,1.8316848278045648,0.0,0.0095750866457819,5.216568946838379,0.2786451876163482,0.0529288835823535,0.835651695728302,0.0,0.0,3.0,11.0,3.0,2.0,0.2030714303255081,0.2094332873821258,-4.107971668243408
JOHBRKNKBISPMB-UHFFFAOYSA-N,JOHBRKNKBISPMB,COc1ccc(C)cc1NCC(=O)Nc1ccc(C(C)(C)C)cc1,geom_drugs,True,batch2,-5.385612487792969,0.2401841580867767,2.851928472518921,4.173065662384033,2.749960422515869,1.1608601808547974,1.0,1.0,0.5833333134651184,1.0,1.8724178075790403,0.0,0.0,4.178953647613525,0.3123684227466583,0.0,0.3961055278778076,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.2733984589576721,-5.385612487792969
JOHZAPLUFVACFG-UHFFFAOYSA-N,JOHZAPLUFVACFG,O=C(NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1,geom_drugs,True,batch2,-4.935800552368164,0.2402720898389816,1.2124119997024536,1.796842336654663,3.169532537460327,1.144974946975708,1.0,1.0,0.6666666865348816,1.0,1.828982830047608,0.0,0.0,4.827385902404785,0.2527327239513397,0.0,0.5278710126876831,0.0,0.0,9.0,26.0,3.0,1.0,0.0,0.0815002098679542,-4.935800552368164
JOHZPMXAZQZXHR-UHFFFAOYSA-N,JOHZPMXAZQZXHR,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,geom_drugs,True,batch2,-5.431892395019531,0.3273921608924866,3.6419193744659424,4.674366474151611,1.975158929824829,0.9527454972267152,1.0,0.8495286703109741,0.5454545617103577,0.0,2.1276466846466064,0.0,0.1439959406852722,2.726648092269897,0.3738700151443481,0.1522921323776245,0.630942702293396,0.0,0.0,8.0,18.0,4.0,2.0,0.3362500071525574,0.1655323654413223,-5.431892395019531
JOIDIVUDKPRTIS-UHFFFAOYSA-O,JOIDIVUDKPRTIS,O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccccc3)CC2)nc1,geom_drugs,True,batch2,-6.07455587387085,0.308446317911148,0.5841557383537292,1.910382628440857,3.187382459640503,0.9914265275001526,1.0,1.0,0.6363636255264282,0.0,2.2877089977264404,0.0,0.1151187196373939,2.4618375301361084,0.7506600618362427,0.131918579339981,1.0,0.0,0.0,9.0,24.0,3.0,2.0,0.030916666612029,0.1581899374723434,-6.07455587387085
JOLLLVCKFLZDBC-UHFFFAOYSA-O,JOLLLVCKFLZDBC,COC(=O)c1c(C(=O)OC)n(CCC[NH3+])c2ccc(C)cc12,geom_drugs,True,batch2,-4.452996253967285,0.2166126519441604,4.761654853820801,4.732071876525879,0.758242130279541,1.0136200189590454,0.8810122013092041,0.8195165395736694,0.4545454680919647,1.0,2.096404552459717,0.0,0.004207894206047,6.334644794464111,0.1319346874952316,0.0981610119342804,0.5648703575134277,0.0,0.0,5.0,15.0,1.0,3.0,0.0699166655540466,0.1565980017185211,-4.452996253967285
JOMCDZRNPJSYQF-UHFFFAOYSA-N,JOMCDZRNPJSYQF,CCN1CCCC1CNC(=O)C(=O)Nc1ccc(OC)cc1,geom_drugs,True,batch2,-5.231680393218994,0.2653821110725403,0.7080479860305786,1.4944961071014404,2.786929130554199,1.0459067821502686,1.0,1.0,0.7272727489471436,0.0,2.23477840423584,0.0,0.0288259703665971,2.8041131496429443,0.0,0.0599556751549243,0.9836785197257996,0.0,0.0,10.0,21.0,5.0,3.0,0.1481944471597671,0.1665175706148147,-5.231680393218994
JOPVMTPXKOAVLA-UHFFFAOYSA-N,JOPVMTPXKOAVLA,Cc1nc(N2CCC(C(N)=O)CC2)c2c(-c3cccs3)csc2n1,geom_drugs,True,batch2,-5.6137542724609375,0.2408045381307602,1.3963583707809448,1.533897876739502,3.094547748565674,1.0982078313827517,1.0,1.0,0.875,1.0,2.013345241546631,0.0,0.0,3.3427324295043945,0.5198872685432434,0.0,0.4810771942138672,0.0,0.0,12.0,27.0,4.0,2.0,0.1614666730165481,0.2845179736614227,-5.6137542724609375
JORKITRVEQABSC-UHFFFAOYSA-O,JORKITRVEQABSC,Cc1nc2c(o1)CCc1ccccc1C2N1CC[NH+](C)CC1,geom_drugs,True,batch2,-3.910822868347168,0.2710508108139038,4.102114200592041,4.816625595092773,1.620712399482727,1.039025068283081,1.0,0.8535974025726318,0.409090906381607,0.0,2.3636090755462646,0.0,0.0406468361616134,1.766560435295105,0.2065034061670303,0.1358777284622192,1.0,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1046910658478736,-3.910822868347168
JOTVELZBXPTAKS-UHFFFAOYSA-N,JOTVELZBXPTAKS,Fc1cc(F)cc(NC(=S)N2CCC(c3ccccc3)C2)c1,geom_drugs,True,batch2,-5.820563793182373,0.2569606602191925,4.193805694580078,4.443471908569336,0.7826083302497864,0.9887312054634094,1.0,1.0,0.5909090638160706,0.0,2.20090389251709,0.0,0.0,5.440435409545898,0.3080320358276367,0.0,0.6767240762710571,0.0,0.0,0.0,22.0,2.0,1.0,0.0,0.1703141778707504,-5.820563793182373
JOUZFXXXZCAYBR-UHFFFAOYSA-N,JOUZFXXXZCAYBR,CCN1CCN(C(=O)CN2C(=O)c3cccc4cccc2c34)CC1,geom_drugs,True,batch2,-6.094836711883545,0.3073929250240326,1.8479841947555544,3.2653541564941406,2.775360107421875,1.0738351345062256,1.0,1.0,0.7083333134651184,0.0,2.1186368465423584,0.0,0.1245130747556686,2.9227683544158936,0.7460516691207886,0.1269286423921585,0.8032784461975098,0.0,0.0,6.0,25.0,5.0,2.0,0.0,0.148051232099533,-6.094836711883545
JOVLCNGBCDYTQP-UHFFFAOYSA-N,JOVLCNGBCDYTQP,CN(C)CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,geom_drugs,True,batch2,-4.857052326202393,0.3037003874778747,3.199737310409546,4.299045562744141,2.1180944442749023,0.9817347526550292,1.0,0.9014156460762024,0.5909090638160706,0.0,2.2808096408843994,0.0,0.1018976122140884,2.130991220474243,0.8082614541053772,0.1355937719345092,0.5167791247367859,0.0,0.0,7.0,20.0,4.0,1.0,0.2056666612625122,0.2058712989091873,-4.857052326202393
JOWXEBIOVMVJTB-UHFFFAOYSA-N,JOWXEBIOVMVJTB,Cc1cc(C)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch2,-5.127223491668701,0.2447266727685928,4.439803600311279,5.754562854766846,2.55190110206604,1.0105233192443848,1.0,0.8973469734191895,0.5,1.0,1.9899420738220213,0.0,0.0,11.153676986694336,0.0,0.0,0.7077137231826782,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.1744347512722015,-5.127223491668701
JOXNGBVJZJQWAV-CPNJWEJPSA-N,JOXNGBVJZJQWAV,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1cccs1,geom_drugs,True,batch2,-5.022127151489258,0.257669597864151,4.672919750213623,4.204862594604492,0.9944093823432922,1.134680986404419,1.0,1.0,0.5416666865348816,0.0,2.276071310043335,0.0,0.0162695031613111,5.545321941375732,0.0,0.1287115216255188,0.2827678024768829,0.0,0.0,7.0,23.0,2.0,0.0,0.0,0.2303195297718048,-5.022127151489258
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JQTXFWSBYJZDFF-UHFFFAOYSA-O,JQTXFWSBYJZDFF,OCCN1CC[NH+](CCCc2c3c(cc4c2CCC4)CCC3)CC1,geom_drugs,True,batch2,-5.062211513519287,0.2888300120830536,2.514609098434448,1.4906139373779297,2.071871995925904,1.2164300680160522,1.0,1.0,0.625,1.0,1.7114585638046265,0.0,0.1084154993295669,2.6424872875213623,0.7168868780136108,0.1171758919954299,1.0,0.0,0.0,12.0,29.0,3.0,2.0,0.0,0.1359287053346634,-5.062211513519287
JQUVGLLRFOSZIX-UHFFFAOYSA-N,JQUVGLLRFOSZIX,CC(Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-])c1ccccc1,geom_drugs,True,batch2,-5.750434875488281,0.3190273940563202,3.811396360397339,4.380649089813232,1.2691987752914429,1.0958852767944336,1.0,1.0,0.5416666865348816,0.0,2.214484930038452,0.0,0.1515122354030609,3.04563856124878,0.4344109892845154,0.1524174660444259,0.1956021785736084,0.0,0.0,7.0,21.0,3.0,3.0,0.0869999974966049,0.3061977326869964,-5.750434875488281
JQUVJZSBCNRBLW-UHFFFAOYSA-N,JQUVJZSBCNRBLW,COc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,geom_drugs,True,batch2,-5.44489860534668,0.2403526157140731,3.874887228012085,4.644327163696289,2.728004693984986,1.1341649293899536,1.0,1.0,0.5416666865348816,1.0,1.8354648351669312,0.0,0.0,2.8907384872436523,0.0,0.0,0.5663095116615295,0.0,0.0,3.0,24.0,4.0,2.0,0.0,0.2509515583515167,-5.44489860534668
JQZDVWHMNQJWHM-UHFFFAOYSA-N,JQZDVWHMNQJWHM,CN(C)c1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1,geom_drugs,True,batch2,-5.961956977844238,0.2582535445690155,0.7005168795585632,2.313886404037476,2.998562812805176,1.121405005455017,1.0,1.0,0.7272727489471436,0.0,2.229173183441162,0.0,0.0172842163592576,5.640644073486328,0.3518537580966949,0.0766293108463287,0.4740798473358154,0.0,0.0,8.0,23.0,4.0,3.0,0.0,0.1604471057653427,-5.961956977844238
JRWKPTKVZSGESL-UHFFFAOYSA-N,JRWKPTKVZSGESL,CC1Cc2ccccc2N1CC(=O)NCc1ccccc1Cl,geom_drugs,True,batch2,-5.774316310882568,0.2432231605052948,3.2969279289245605,4.54090690612793,2.2980051040649414,1.0309964418411257,1.0,1.0,0.6363636255264282,1.0,1.992899298667908,0.0,0.0,4.258601665496826,0.382047176361084,0.0,0.7159321308135986,0.0,0.0,5.0,22.0,3.0,1.0,0.0,0.155883252620697,-5.774316310882568
JSAVCWTWXLBEQH-UHFFFAOYSA-N,JSAVCWTWXLBEQH,O=C(NCc1ccco1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-6.875716209411621,0.2431704401969909,3.109912633895874,3.963424444198608,1.5991053581237793,1.031856656074524,1.0,0.9970521926879884,0.625,1.0,1.9168643951416016,0.0,0.0,3.287706136703491,0.4351926743984222,0.0,1.0,0.0,0.0,7.0,20.0,5.0,3.0,0.3942708373069763,0.2518738210201263,-6.875716209411621
JSCHDMDXTYLNBN-UHFFFAOYSA-N,JSCHDMDXTYLNBN,CC(C)(C)OC(=O)NC1CC2CCCC(C1)N2Cc1ccccc1,geom_drugs,True,batch2,-5.261691570281982,0.2368459999561309,3.24177885055542,3.2739179134368896,1.247061848640442,1.1910251379013062,1.0,1.0,0.6666666865348816,2.0,1.9389640092849727,0.0,0.0150242699310183,5.00378942489624,0.2918204367160797,0.0677773430943489,0.6621837019920349,0.0,0.0,12.0,31.0,2.0,2.0,0.0,0.1690450012683868,-5.261691570281982
JSFUMEKZWNJZDE-VBKFSLOCSA-N,JSFUMEKZWNJZDE,CC1=NN(c2ccccc2)C(=O)/C1=C\N(O)c1ccccc1,geom_drugs,True,batch2,-5.8087992668151855,0.2533062696456909,3.29398775100708,4.247798442840576,2.6450657844543457,0.9492186307907104,1.0,0.9670400023460388,0.6363636255264282,1.0,1.9943562746047967,0.0,0.0,3.703527688980103,0.3369792103767395,0.0,0.7512709498405457,0.0,0.0,4.0,17.0,3.0,0.0,0.0,0.1919037401676178,-5.8087992668151855
JSGRMCRCOIHKTI-UHFFFAOYSA-N,JSGRMCRCOIHKTI,S=c1[nH]nc(-c2ccc(Cl)cc2)n1CCCN1CCOCC1,geom_drugs,True,batch2,-4.39433479309082,0.2578156292438507,4.126030445098877,3.0829644203186035,1.165621042251587,1.0524444580078125,0.9344305396080016,0.7854957580566406,0.4545454680919647,0.0,2.328938245773315,0.0,0.049094408750534,4.472405910491943,0.7627344727516174,0.0735892876982688,0.7859264016151428,0.0,0.0,8.0,14.0,2.0,3.0,0.0,0.160731092095375,-4.39433479309082
JSGXZVTVKZNLSL-UHFFFAOYSA-O,JSGXZVTVKZNLSL,O=C(COc1ccc(Cl)cc1)N1CC[NH+](C2CCCC2)CC1,geom_drugs,True,batch2,-6.066985130310059,0.2671401798725128,1.4063602685928345,2.831061840057373,2.538691520690918,1.0809175968170166,1.0,1.0,0.7272727489471436,0.0,2.184656381607056,0.0,0.0354848131537437,5.476856708526611,0.3043101131916046,0.1296870112419128,0.2931410074234009,0.0,0.0,5.0,23.0,4.0,2.0,0.0,0.1784301251173019,-6.066985130310059
JSIFDUAOMPCNMK-UHFFFAOYSA-N,JSIFDUAOMPCNMK,Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2)cc1,geom_drugs,True,batch2,-5.045034408569336,0.2376053631305694,3.158560276031494,3.6895267963409424,1.906325936317444,0.9835699200630188,1.0,0.8454599976539612,0.5909090638160706,2.0,1.89871883392334,0.0,0.0,5.411011219024658,0.5982309579849243,0.0,0.2895509302616119,1.0,0.2450446188449859,10.0,15.0,3.0,3.0,0.1023000031709671,0.1451400071382522,-5.045034408569336
JSLWRERGPGOSLW-UHFFFAOYSA-O,JSLWRERGPGOSLW,COc1ccc(C(C)=O)cc1CC(C(=O)c1ccccc1)[NH+](C)C,geom_drugs,True,batch2,-4.8485107421875,0.2752042710781097,3.206129550933838,4.473577499389648,2.2543704509735107,1.1420501470565796,1.0,1.0,0.625,0.0,2.179929256439209,0.0,0.0553606078028678,3.3805363178253174,0.1233827248215675,0.1116270944476127,0.3597916662693023,0.0,0.0,10.0,27.0,2.0,2.0,0.0,0.149908497929573,-4.8485107421875
JSQLAPKQBSSMRP-UHFFFAOYSA-O,JSQLAPKQBSSMRP,CCCCCc1c(O)nc(SCC[NH+]2CCOCC2)[nH]c1=O,geom_drugs,True,batch2,-4.183020114898682,0.291170209646225,2.1240456104278564,1.7844237089157104,2.0946855545043945,1.1018781661987305,1.0,0.8973469734191895,0.6818181872367859,0.0,2.106894016265869,0.0,0.0898415520787239,4.401473522186279,0.582000732421875,0.1288865208625793,0.1904637366533279,0.0,0.0,9.0,17.0,5.0,3.0,0.2729166746139526,0.1358986645936966,-4.183020114898682
JSQMCAYNFLJWNH-UHFFFAOYSA-O,JSQMCAYNFLJWNH,CC[NH2+]Cc1cc(Br)c(OCC(=O)Nc2ccccc2)c(OC)c1,geom_drugs,True,batch2,-5.524400234222412,0.2577864229679107,2.496861457824707,2.510076999664306,2.946089506149292,1.1565017700195312,1.0,1.0,0.625,0.0,2.1346001625061035,0.0,0.0168471802026033,5.630926609039307,0.0,0.1476259529590606,0.0677594542503357,0.0,0.0,4.0,24.0,3.0,3.0,0.0417000018060207,0.2215957194566726,-5.524400234222412
JSQQZZKZFHXRRY-UHFFFAOYSA-N,JSQQZZKZFHXRRY,COc1ccc(NC(=S)NC2CC3CCCC(C2)N3C2CC2)cc1,geom_drugs,True,batch2,-4.678805351257324,0.2559791803359985,0.6421287059783936,2.280451536178589,3.060028553009033,1.180702567100525,1.0,0.94516521692276,0.5833333134651184,0.0,2.2775769233703613,0.0,0.0130396671593189,5.465395450592041,0.0,0.0940801948308944,0.5871468782424927,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1871074140071869,-4.678805351257324
JSRIXEZLYJIODV-UHFFFAOYSA-N,JSRIXEZLYJIODV,CCc1cc(C(=O)N2CCN(c3ccccn3)CC2)sc1C,geom_drugs,True,batch2,-6.0291852951049805,0.2484002113342285,1.2672377824783323,2.2916600704193115,3.2614307403564453,1.0491182804107666,1.0,0.8973469734191895,0.5909090638160706,1.0,1.7284811735153198,0.0,0.0136420559138059,5.74501895904541,0.0,0.137769877910614,0.6368935108184814,0.0,0.0,5.0,18.0,3.0,0.0,0.0,0.2099347114562988,-6.0291852951049805
JSSHRKNOQSYJDV-UHFFFAOYSA-O,JSSHRKNOQSYJDV,COc1ccccc1CN1CC[NH+](S(=O)(=O)c2ccccc2)CC1,geom_drugs,True,batch2,-5.570823192596436,0.2643813192844391,2.2528984546661377,3.6621291637420654,2.173746347427368,1.1292330026626587,1.0,1.0,0.7083333134651184,0.0,2.2447221279144287,0.0,0.0310780853033065,4.887431144714356,0.2256039232015609,0.1266599893569946,0.4345576167106628,0.0,0.0,6.0,23.0,4.0,1.0,0.0,0.1926773637533188,-5.570823192596436
JSUMINOYTNFNDX-UHFFFAOYSA-N,JSUMINOYTNFNDX,CC1(C)C(C=C(Cl)Cl)C1C(=O)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.326120376586914,0.3099144697189331,4.077904224395752,5.278965950012207,2.0044703483581543,1.2024658918380735,1.0,1.0,0.5416666865348816,0.0,2.135343551635742,0.0,0.1330036669969558,3.113255500793457,0.5586913824081421,0.1332540959119796,1.0,0.0,0.0,4.0,25.0,2.0,2.0,0.0,0.2694481313228607,-5.326120376586914
JSYKVXTWTOXMDN-UHFFFAOYSA-N,JSYKVXTWTOXMDN,O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-6.229032039642334,0.264841616153717,1.5887004137039185,3.2212178707122803,2.552343368530273,1.0104659795761108,1.0,1.0,0.7272727489471436,1.0,1.9938658475875848,0.0,0.0446888878941535,5.323091506958008,0.3618239462375641,0.1379104107618332,1.0,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.2344315201044082,-6.229032039642334
JTAPXUXKTORBBV-UHFFFAOYSA-N,JTAPXUXKTORBBV,O=C(O)CCN1CC2([N+](=O)[O-])CC=C(OCCO)C([N+](=O)[O-])(C1)C2,geom_drugs,True,batch2,-4.251470565795898,0.188510462641716,4.894781112670898,5.52691650390625,1.6450774669647217,1.0499211549758911,0.7756130695343018,0.5763565301895142,0.3333333432674408,1.0,1.7885135412216189,0.0,0.005293084308505,5.825775146484375,0.1291823536157608,0.0593363456428051,0.4085953831672668,0.0,0.0,1.0,13.0,3.0,2.0,0.4376363754272461,0.2437805533409118,-4.251470565795898
JTBBTFZTBGTMMH-UHFFFAOYSA-N,JTBBTFZTBGTMMH,CC(C)C(c1nnnn1Cc1ccco1)N1CCC(C(N)=O)CC1,geom_drugs,True,batch2,-5.354925155639648,0.2405062168836593,3.3318207263946533,3.5430357456207275,1.434357523918152,1.118709683418274,1.0,1.0,0.625,1.0,2.055339097976685,0.0,0.0,1.6961538791656494,0.5295757055282593,0.0,1.0,1.0,0.2517005503177643,15.0,27.0,4.0,1.0,0.3589166700839996,0.2864764332771301,-5.354925155639648
JTFAPYUEBOLXAA-UHFFFAOYSA-O,JTFAPYUEBOLXAA,CC1CCC(C(C)C)C(OCC(O)C[NH2+]C(C)c2ccccc2)C1,geom_drugs,True,batch2,-5.44764518737793,0.2221550047397613,5.932228088378906,6.1012468338012695,3.203061103820801,1.277448058128357,0.9369677901268004,0.8235852122306824,0.375,3.0,1.8661140203475952,0.0,0.0397902466356754,4.604382038116455,0.0,0.1303002387285232,0.7818059325218201,0.0,0.0,3.0,17.0,1.0,2.0,0.0,0.1439235806465149,-5.44764518737793
JTFWJZSDIREVFS-UHFFFAOYSA-O,JTFWJZSDIREVFS,CSc1ccccc1OC1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.197944164276123,0.3063143789768219,3.685009002685547,3.5963573455810547,0.7013987898826599,1.0935627222061155,1.0,1.0,0.5909090638160706,0.0,2.4121992588043213,0.0,0.1231624558568,2.754079818725586,0.6519328355789185,0.1294397413730621,1.0,0.0,0.0,8.0,26.0,1.0,2.0,0.0,0.1167274639010429,-5.197944164276123
JTGMTOAHWAOHKW-UHFFFAOYSA-N,JTGMTOAHWAOHKW,COc1ccc(NC(=S)NCCc2ccccc2OC)c(OC)c1,geom_drugs,True,batch2,-5.028628349304199,0.2403141260147094,1.71963632106781,2.9886298179626465,2.625150680541992,1.1390107870101929,1.0,1.0,0.75,1.0,1.9900288581848145,0.0,0.0,2.8289120197296143,0.6295823454856873,0.0,0.5351799726486206,0.0,0.0,7.0,24.0,4.0,4.0,0.0,0.2295637130737304,-5.028628349304199
JTKCFGDTNWNPAO-WOJGMQOQSA-N,JTKCFGDTNWNPAO,O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2F)c2ccccc21,geom_drugs,True,batch2,-6.490242958068848,0.2435850501060485,3.3677961826324463,4.598184108734131,2.390533924102783,1.0254050493240356,1.0,0.8961308598518372,0.5416666865348816,1.0,1.8613297939300537,0.0,0.0,7.213212490081787,0.0970558375120163,0.0,0.3319983780384063,0.0,0.0,5.0,16.0,3.0,1.0,0.1860833317041397,0.1320520341396331,-6.490242958068848
JTNCDKNSZQZFBG-UHFFFAOYSA-N,JTNCDKNSZQZFBG,COc1ccc(N2C(=O)C(Cc3ccccc3)NC2=S)cc1,geom_drugs,True,batch2,-6.336704254150391,0.246527761220932,3.3233890533447266,4.095709800720215,2.0785415172576904,0.9924300909042358,1.0,0.94516521692276,0.5909090638160706,1.0,1.8501135110855105,0.0,0.0,4.0739617347717285,0.0,0.0,0.5677462816238403,0.0,0.0,3.0,18.0,3.0,0.0,0.0,0.2931056022644043,-6.336704254150391
JTONJFUVEFZKSP-UHFFFAOYSA-N,JTONJFUVEFZKSP,S=C1SCN(CCN2CCOCC2)CN1Cc1ccccc1,geom_drugs,True,batch2,-4.974253177642822,0.2759196162223816,2.619356632232666,3.015307903289795,1.3918678760528564,1.09995698928833,1.0,1.0,0.6818181872367859,0.0,2.173424005508423,0.0,0.0558793060481548,4.945451736450195,0.5558678507804871,0.1196827664971351,1.0,0.0,0.0,8.0,23.0,2.0,3.0,0.0,0.3287248015403747,-4.974253177642822
JTPGIHABNWZBMU-UHFFFAOYSA-N,JTPGIHABNWZBMU,O=C(NC1CCCN(Cc2ccccc2F)C1)c1cccs1,geom_drugs,True,batch2,-6.326574325561523,0.2968610525131225,3.9103052616119385,4.898671627044678,3.405846357345581,1.0210179090499878,1.0,1.0,0.5454545617103577,1.0,2.034407377243042,0.0,0.1177058219909668,3.858811616897583,0.5213586688041687,0.1311965584754943,1.0,0.0,0.0,7.0,21.0,1.0,1.0,0.0,0.1594391763210296,-6.326574325561523
JTXKHRKSOOYKLQ-QLOJAFMTSA-N,JTXKHRKSOOYKLQ,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCC(C)CC1,geom_drugs,True,batch2,-3.913054466247559,0.2522531151771545,4.484950065612793,5.3335137367248535,2.042621374130249,1.2330322265625,0.98212867975235,0.7457547783851624,0.4583333432674408,0.0,2.312963962554932,0.0,0.0148751493543386,4.509773254394531,0.2139785587787628,0.0456825233995914,0.6753247976303101,0.0,0.0,4.0,14.0,3.0,0.0,0.0,0.1321833580732345,-3.913054466247559
JTYVIWRZJWAYAF-ACCUITESSA-N,JTYVIWRZJWAYAF,O=C1/C(=C/Nc2cccc([N+](=O)[O-])c2)CCc2ccccc21,geom_drugs,True,batch2,-6.39661979675293,0.3175272941589355,2.452431917190552,3.541815757751465,2.725885391235352,0.93677419424057,1.0,0.7935730814933777,0.6363636255264282,1.0,1.7103759050369265,0.0,0.1365364342927932,3.934164762496948,0.2733966112136841,0.1562318354845047,1.0,1.0,0.3355931937694549,6.0,14.0,5.0,1.0,0.2039999961853027,0.1899110823869705,-6.39661979675293
JUAIWHXYTTXXIR-UHFFFAOYSA-N,JUAIWHXYTTXXIR,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Br)o1,geom_drugs,True,batch2,-5.1239914894104,0.3049849271774292,1.6189192533493042,0.8124827742576599,2.0636258125305176,1.0160859823226929,1.0,1.0,0.6363636255264282,0.0,2.112983226776123,0.0,0.1127052679657936,4.186413764953613,0.0,0.1437433212995529,0.987963080406189,1.0,0.8724808096885681,7.0,20.0,3.0,1.0,0.0,0.0833538472652435,-5.1239914894104
JUDSOGDBSDWBSP-UHFFFAOYSA-O,JUDSOGDBSDWBSP,CCc1ccc(NC(=O)C[NH2+]Cc2ccc(OC)c(OC)c2)cc1,geom_drugs,True,batch2,-5.467950344085693,0.2302753180265426,4.5257182121276855,5.168407917022705,2.208362102508545,1.1444875001907349,1.0,0.8973469734191895,0.4583333432674408,2.0,1.7636343240737915,0.0,0.0,4.674508094787598,0.1957902461290359,0.0,0.4704655706882477,0.0,0.0,4.0,18.0,2.0,1.0,0.0277999993413686,0.138963520526886,-5.467950344085693
JUEHXSNIFLLHDY-UHFFFAOYSA-N,JUEHXSNIFLLHDY,Cc1ccccc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1,geom_drugs,True,batch2,-6.543121814727783,0.2864218056201935,3.617453098297119,2.9409849643707275,0.3897094130516052,1.0855053663253784,1.0,1.0,0.5833333134651184,1.0,2.093117475509644,0.0,0.1007994562387466,3.89725923538208,0.5480675101280212,0.1138265207409858,1.0,1.0,0.2875532507896423,8.0,22.0,4.0,4.0,0.0643333345651626,0.1886653453111648,-6.543121814727783
JUEIAJWYHNTPIA-UHFFFAOYSA-N,JUEIAJWYHNTPIA,COc1cccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1,geom_drugs,True,batch2,-5.860654830932617,0.2306004017591476,3.8504581451416016,4.467208385467529,1.4568161964416504,1.1112544536590576,1.0,0.9970521926879884,0.5,2.0,1.6532331705093384,0.0,0.0,4.79581880569458,0.147809088230133,0.0,0.5021893978118896,0.0,0.0,6.0,20.0,2.0,2.0,0.0176666658371686,0.2653809189796448,-5.860654830932617
JUFQMVUIEBENSU-UHFFFAOYSA-N,JUFQMVUIEBENSU,C=CCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch2,-4.012400150299072,0.2065275013446808,5.323869705200195,4.095746994018555,-0.2124572694301605,0.9997705817222596,0.7744739055633545,0.4466391503810882,0.4545454680919647,1.0,1.669185757637024,0.0,0.0381613112986087,2.4846439361572266,0.3457256853580475,0.0433694720268249,0.7429283857345581,0.0,0.0,4.0,8.0,5.0,2.0,0.1895238161087036,0.0879290252923965,-4.012400150299072
JUHRKQCWPGLEAC-UHFFFAOYSA-N,JUHRKQCWPGLEAC,COc1ccccc1NC(=O)CC(NCCN(C)C)C(=O)O,geom_drugs,True,batch2,-5.090638160705566,0.2683822214603424,0.8967090845108032,1.25236713886261,3.1647040843963623,1.054795742034912,1.0,1.0,0.8181818127632141,0.0,2.185927391052246,0.0,0.036365907639265,5.518517971038818,0.3262262940406799,0.139423131942749,0.4248235523700714,0.0,0.0,11.0,21.0,7.0,6.0,0.5149999856948853,0.1605659872293472,-5.090638160705566
JUIFZOFNYLBZOW-UHFFFAOYSA-N,JUIFZOFNYLBZOW,CCCCc1ccc(NC(=S)NCCN2CCOCC2)cc1,geom_drugs,True,batch2,-4.978106498718262,0.2403964549303054,2.867476463317871,3.665150165557861,2.9935994148254395,1.129204273223877,1.0,0.9970521926879884,0.5909090638160706,1.0,1.9503552913665767,0.0,0.0,4.167607307434082,0.3817294538021087,0.0,0.7844786643981934,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.1550666391849517,-4.978106498718262
JUIJVKKVWVXVLH-UHFFFAOYSA-N,JUIJVKKVWVXVLH,O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2Cl)CC1,geom_drugs,True,batch2,-6.150580883026123,0.2986934781074524,3.1554722785949707,4.085302352905273,2.469557523727417,0.9879283308982848,1.0,0.949233889579773,0.5909090638160706,0.0,2.1823413372039795,0.0,0.0925237908959388,4.277194023132324,0.4630662798881531,0.1236620768904686,1.0,0.0,0.0,5.0,20.0,4.0,3.0,0.0,0.1480025649070739,-6.150580883026123
JUJGYXJBRJKXNV-UHFFFAOYSA-N,JUJGYXJBRJKXNV,Cc1ccc(S(=O)(=O)NCC(c2cccnc2)N(C)C)cc1,geom_drugs,True,batch2,-5.069118022918701,0.2869714796543121,1.673099398612976,1.3541189432144165,2.760884046554565,1.054939031600952,1.0,0.94516521692276,0.6818181872367859,1.0,2.083991050720215,0.0,0.0999105870723724,4.258958339691162,0.3626749813556671,0.1322407275438308,0.2134037166833877,1.0,0.2823500335216522,10.0,18.0,4.0,1.0,0.0306666661053895,0.1808361262083053,-5.069118022918701
JUJHMOKRRJGJPV-UHFFFAOYSA-N,JUJHMOKRRJGJPV,CN1CCN(c2ccc(C(=O)c3ccc(F)cc3)cc2)CC1,geom_drugs,True,batch2,-6.336758613586426,0.308309257030487,1.4539566040039062,2.6326773166656494,3.1182119846343994,0.998394250869751,1.0,1.0,0.7272727489471436,0.0,2.1648690700531006,0.0,0.1165134906768798,4.007604598999023,0.7098110318183899,0.137148380279541,0.441385805606842,0.0,0.0,10.0,24.0,3.0,2.0,0.0,0.1425334215164184,-6.336758613586426
JUKIRNRZAOGYJX-UHFFFAOYSA-N,JUKIRNRZAOGYJX,CSc1ccc(CN(C)CC(=O)NCc2ccccc2)cc1,geom_drugs,True,batch2,-5.100152969360352,0.2411082684993744,4.128823280334473,5.108950138092041,3.016175508499145,1.083526849746704,1.0,1.0,0.5454545617103577,1.0,1.8768551349639893,0.0,0.0,7.128207683563232,0.0,0.0,0.5162579417228699,0.0,0.0,6.0,22.0,1.0,0.0,0.0,0.1049061715602874,-5.100152969360352
JULGDQCQOZORRV-UHFFFAOYSA-N,JULGDQCQOZORRV,NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1,geom_drugs,True,batch2,-4.5394206047058105,0.232644572854042,2.0846588611602783,2.875816583633423,3.211910009384156,1.0412043333053589,1.0,0.6201061010360718,0.6363636255264282,2.0,1.840037107467652,0.0,0.0,3.3196170330047607,0.6519820094108582,0.0,0.1603071391582489,0.0,0.0,3.0,11.0,5.0,2.0,0.5734722018241882,0.18650883436203,-4.5394206047058105
JUPNSSPHDMCSGV-UHFFFAOYSA-N,JUPNSSPHDMCSGV,CCCc1cc(N2CCC(C(N)=O)CC2)nc(-c2ccccc2)n1,geom_drugs,True,batch2,-6.072350025177002,0.2404349744319915,3.452096700668335,4.050183773040772,1.6950284242630005,1.125247359275818,1.0,0.9970521926879884,0.5833333134651184,1.0,1.972328186035156,0.0,0.0,1.0057264566421509,0.8499606847763062,0.0,1.0,1.0,0.9609403610229492,8.0,20.0,4.0,2.0,0.1614666730165481,0.1113235354423523,-6.072350025177002
JUQCOSYBFONDNV-UHFFFAOYSA-N,JUQCOSYBFONDNV,Cc1cc(C)c(C(N)=O)c(Nc2ccc3c(c2)OCCO3)n1,geom_drugs,True,batch2,-6.064359188079834,0.2515342533588409,3.3780503273010254,4.33709192276001,2.148195266723633,0.958308219909668,1.0,0.8454599976539612,0.5909090638160706,1.0,2.0391182899475098,0.0,0.0,7.512063503265381,0.0,0.0,0.341117799282074,0.0,0.0,7.0,16.0,4.0,4.0,0.2941111028194427,0.1276933848857879,-6.064359188079834
JUTVYLYWKQBDJI-UHFFFAOYSA-N,JUTVYLYWKQBDJI,CC1=C(C(=O)Nc2ccccc2)C2(CCCCC2)C(C#N)=C(S)N1,geom_drugs,True,batch2,-4.5356855392456055,0.2292403429746627,5.045656204223633,6.130408763885498,2.5555078983306885,1.1211183071136477,0.9150460958480836,0.7716982960700989,0.4166666567325592,0.0,2.1065826416015625,0.0,0.0,5.142537593841553,0.1273382604122162,0.0,1.0,0.0,0.0,4.0,15.0,2.0,0.0,0.0410000011324882,0.1826777011156082,-4.5356855392456055
JUUFBMODXQKSTD-UHFFFAOYSA-O,JUUFBMODXQKSTD,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1[NH3+],geom_drugs,True,batch2,-5.332907676696777,0.254010409116745,0.8185505270957947,0.9618993997573853,2.838679552078247,0.9707527160644532,1.0,0.86733478307724,0.6818181872367859,1.0,1.9403536319732664,0.0,0.0101826917380094,4.857223510742188,0.2288637906312942,0.0404648631811142,0.6209949254989624,0.0,0.0,7.0,15.0,5.0,2.0,0.4290277659893036,0.1768113672733307,-5.332907676696777
JUUPROSNCWGZHL-UHFFFAOYSA-O,JUUPROSNCWGZHL,CCN(CC)c1ccc(C[NH2+]CCc2ccccc2F)cc1,geom_drugs,True,batch2,-5.743099212646484,0.2682880163192749,2.124865770339966,3.496697425842285,2.5579187870025635,1.0876559019088743,1.0,1.0,0.5909090638160706,0.0,2.26806116104126,0.0,0.0383871905505657,4.861158847808838,0.0,0.1530451774597168,0.923315703868866,0.0,0.0,8.0,24.0,2.0,2.0,0.0,0.1484851688146591,-5.743099212646484
JUWDSDKJBMFLHE-UHFFFAOYSA-N,JUWDSDKJBMFLHE,Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1,geom_drugs,True,batch2,-5.989632606506348,0.2962250411510467,1.55551016330719,0.7614614963531494,2.093883752822876,1.021992802619934,1.0,1.0,0.7272727489471436,1.0,2.0905332565307617,0.0,0.1164490431547164,4.213223934173584,0.9050584435462952,0.1505220383405685,0.8334319591522217,0.0,0.0,9.0,27.0,2.0,2.0,0.0,0.2105980813503265,-5.989632606506348
JUXQXUIKVZLMLU-UHFFFAOYSA-N,JUXQXUIKVZLMLU,CCN1CC(CN(C)Cc2nc(-c3cccs3)no2)CC1=O,geom_drugs,True,batch2,-5.326320171356201,0.3049220740795135,2.980400800704956,1.552709460258484,1.4590048789978027,1.04063081741333,1.0,0.7716982960700989,0.5909090638160706,0.0,2.205729961395264,0.0,0.116105780005455,2.688055515289306,0.7837828397750854,0.1239679902791976,1.0,0.0,0.0,8.0,15.0,4.0,3.0,0.0274444445967674,0.1240208223462104,-5.326320171356201
JVDXMMHVGVLLNX-DHZHZOJOSA-N,JVDXMMHVGVLLNX,C/C(N)=C(/C#N)C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch2,-5.00503396987915,0.2647909522056579,2.826853513717652,1.849270820617676,1.1378040313720703,1.083584189414978,1.0,0.8454599976539612,0.625,0.0,2.2028040885925293,0.0,0.030409000813961,2.01082730293274,0.5387378931045532,0.0433051511645317,0.7155418395996094,1.0,0.9888997077941896,9.0,16.0,6.0,3.0,0.8897143006324768,0.1345461010932922,-5.00503396987915
JVIXAYVAZGZMCB-UHFFFAOYSA-N,JVIXAYVAZGZMCB,CCc1cc(C(=O)OC)c(NC(=O)CC2SC(N)=NC2=O)s1,geom_drugs,True,batch2,-4.72503662109375,0.2484789043664932,3.887630224227905,3.775897741317749,0.7124224305152893,1.0020931959152222,0.9561514258384703,0.520400881767273,0.5454545617103577,0.0,2.1841158866882324,0.0,0.0087492847815155,5.774637222290039,0.6440527439117432,0.0458860583603382,0.5400740504264832,0.0,0.0,9.0,8.0,5.0,3.0,0.6053571701049805,0.1829443722963333,-4.72503662109375
JVKHTMOGDVLAFZ-UHFFFAOYSA-N,JVKHTMOGDVLAFZ,CCOC(=O)c1c(CN(CC)CC)oc2ccc(OC)cc12,geom_drugs,True,batch2,-5.6962056159973145,0.2624267935752868,0.7691293954849243,2.19036602973938,3.3668153285980225,1.0517562627792358,1.0,1.0,0.9090909361839294,0.0,2.107781410217285,0.0,0.0228485148400068,1.5888272523880005,0.4804368019104004,0.0437221825122833,1.0,0.0,0.0,15.0,32.0,4.0,3.0,0.0,0.4078504741191864,-5.6962056159973145
JVOFNBBDUCBYOB-UHFFFAOYSA-N,JVOFNBBDUCBYOB,Cc1ccc(N2CC(O)(c3cccs3)[N+]3=C2CCCC3)cc1,geom_drugs,True,batch2,-6.934115409851074,0.2430638670921325,3.450091361999512,4.441728591918945,2.2656078338623047,1.0336344242095947,1.0,1.0,0.6818181872367859,1.0,1.741022706031799,0.0,0.0,5.097509384155273,0.334785908460617,0.0,0.8401826024055481,0.0,0.0,7.0,23.0,3.0,1.0,0.0,0.197474867105484,-6.934115409851074
JVPFLGAVHMWNSY-UHFFFAOYSA-N,JVPFLGAVHMWNSY,O=[N+]([O-])NC1=NCN(Cc2ccco2)CN1Cc1ccco1,geom_drugs,True,batch2,-2.314439296722412,0.2398678660392761,5.01127290725708,5.427573204040527,1.2426358461380005,0.9283440709114076,0.7184113264083862,0.2731721699237823,0.4545454680919647,1.0,2.0881905555725098,0.0,0.1156547144055366,4.161005973815918,0.5535879135131836,0.1456916332244873,1.0,0.0,0.0,2.0,5.0,7.0,3.0,0.5222777724266052,1.0,-2.314439296722412
JVVOVNIIDBZSJC-UHFFFAOYSA-N,JVVOVNIIDBZSJC,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch2,-5.261396408081055,0.2622085809707641,4.253443717956543,5.146069526672363,3.379718065261841,1.0019211769104004,1.0,0.8535974025726318,0.5,1.0,1.97436797618866,0.0,0.0370839238166809,3.0227925777435303,0.0,0.0747523978352546,0.8631386160850525,0.0,0.0,4.0,20.0,4.0,1.0,0.020888889208436,0.1247520074248313,-5.261396408081055
JVWIAEWOATZGMQ-UHFFFAOYSA-N,JVWIAEWOATZGMQ,CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21,geom_drugs,True,batch2,-5.66651725769043,0.2579037547111511,1.966798186302185,3.323161363601685,2.501821756362915,1.073691725730896,1.0,1.0,0.7083333134651184,0.0,2.1799209117889404,0.0,0.0145279737189412,1.8826528787612915,0.2755830287933349,0.0448388084769248,0.573035478591919,0.0,0.0,3.0,20.0,5.0,1.0,0.2181944400072097,0.4851682782173157,-5.66651725769043
JVWPRRCYHZWGAO-UHFFFAOYSA-N,JVWPRRCYHZWGAO,Cc1ccc(S(=O)(=O)NCC(C)NC(=O)CN2CCOCC2)cc1,geom_drugs,True,batch2,-4.975717544555664,0.2401850819587707,2.8496429920196533,2.416081190109253,1.2609747648239136,1.1606595516204834,1.0,0.8973469734191895,0.5833333134651184,1.0,1.8351471424102783,0.0,0.0,2.647912979125977,0.0,0.0,0.7344532608985901,0.0,0.0,12.0,18.0,4.0,2.0,0.2641904652118683,0.3453685045242309,-4.975717544555664
JVZGHYYZYUAISW-UHFFFAOYSA-N,JVZGHYYZYUAISW,Cc1ccc(SCc2cc(=O)[nH]c(N3CCOCC3)n2)cc1,geom_drugs,True,batch2,-4.907646656036377,0.2538374066352844,4.013827323913574,3.722277402877808,0.5185455679893494,1.02179217338562,1.0,0.8714034557342529,0.5,0.0,2.32206392288208,0.0,0.0,5.090644359588623,0.7060537338256836,0.0,0.8505158424377441,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.1393306255340576,-4.907646656036377
JWAHHLZNABIIDF-UHFFFAOYSA-O,JWAHHLZNABIIDF,O=C(CN1CCCCC1)N[NH+](Cc1ccccc1)c1ccccc1,geom_drugs,True,batch2,-5.518673896789551,0.2433504611253738,4.340190410614014,4.0339226722717285,1.0051453113555908,1.149390697479248,1.0,0.8714034557342529,0.4583333432674408,2.0,1.9724669456481927,0.0,0.0291246175765991,5.371041774749756,0.5219562649726868,0.0946266502141952,1.0,0.0,0.0,6.0,17.0,2.0,1.0,0.0,0.2035424709320068,-5.518673896789551
JWBDUUGGKCBZSH-UHFFFAOYSA-N,JWBDUUGGKCBZSH,COc1ccc(C2NN=C(c3ccc(C)cc3)S2)cc1OC,geom_drugs,True,batch2,-6.485008716583252,0.244184523820877,1.6779882907867432,3.1242616176605225,2.9888336658477783,1.0171469449996948,1.0,1.0,0.6818181872367859,1.0,1.985462546348572,0.0,0.0,2.7099125385284424,0.6970091462135315,0.0,1.0,0.0,0.0,2.0,18.0,2.0,0.0,0.0,0.2197261154651641,-6.485008716583252
JWINMZUEEZZWTK-UHFFFAOYSA-N,JWINMZUEEZZWTK,c1csc(-c2csc3ncnc(NCCCN4CCOCC4)c23)c1,geom_drugs,True,batch2,-3.842778205871582,0.2884933054447174,3.923425674438477,3.710775852203369,1.0362000465393066,1.119856595993042,1.0,0.953302562236786,0.5,0.0,2.120333433151245,0.0,0.0844451710581779,1.8667261600494385,0.475677341222763,0.1316974461078643,1.0,0.0,0.0,7.0,22.0,4.0,3.0,0.0,0.1244264245033264,-3.842778205871582
JWIVKVKWVXWVQF-UHFFFAOYSA-N,JWIVKVKWVXWVQF,CC(CCc1ccccc1)NC(=O)CN(C)Cc1ccc(F)cc1,geom_drugs,True,batch2,-4.696130752563477,0.2502076923847198,2.763315439224243,3.994296550750733,3.025779962539673,1.156014323234558,1.0,1.0,0.6666666865348816,0.0,2.2306973934173584,0.0,0.0,3.685683012008667,0.3984846770763397,0.0,0.4973494410514831,0.0,0.0,5.0,28.0,3.0,1.0,0.0,0.1367025226354599,-4.696130752563477
JWLGIVOTYIFNMS-UHFFFAOYSA-N,JWLGIVOTYIFNMS,Cn1c(N)c(C(=O)COC(=O)c2cncc(Br)c2)c(=O)n(C)c1=O,geom_drugs,True,batch2,-5.491097450256348,0.252000629901886,1.2825278043746948,2.804011583328247,2.715858697891236,1.033060908317566,1.0,0.9410965442657472,0.7083333134651184,1.0,1.9094074964523315,0.0,0.019783828407526,3.862710475921631,0.2688841223716736,0.0441595092415809,0.5845032334327698,0.0,0.0,2.0,16.0,6.0,2.0,0.7364444732666016,0.5075339078903198,-5.491097450256348
JWOISOBDJCDXMW-UHFFFAOYSA-N,JWOISOBDJCDXMW,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccsc1,geom_drugs,True,batch2,-5.637938022613525,0.2304225713014602,3.772370576858521,4.816263675689697,2.042634963989258,1.1433978080749512,1.0,0.9970521926879884,0.5,2.0,1.723493218421936,0.0,0.0003108914534095,7.379274368286133,0.0,0.0489803440868854,0.4540554583072662,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.1377292573451995,-5.637938022613525
JWSRJFBZZLXWFB-UHFFFAOYSA-N,JWSRJFBZZLXWFB,Cc1ccccc1N1CCN(C(=S)c2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch2,-5.985684871673584,0.2508106827735901,3.109002113342285,2.6730995178222656,1.4896118640899658,1.097863793373108,1.0,1.0,0.625,0.0,2.308416843414306,0.0,0.0,6.825263023376465,0.5208294987678528,0.0,0.5489364266395569,0.0,0.0,10.0,28.0,2.0,2.0,0.0,0.1388800889253616,-5.985684871673584
JWWHLDSWTPNVCQ-UHFFFAOYSA-N,JWWHLDSWTPNVCQ,COc1cc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)ccc1O,geom_drugs,True,batch2,-5.8680830001831055,0.2404164224863052,2.3592689037323,3.7666175365448,2.14769983291626,1.1271110773086548,1.0,1.0,0.5833333134651184,1.0,1.982008695602417,0.0,0.0,8.835227966308594,0.2168987840414047,0.0,0.3902801275253296,0.0,0.0,6.0,24.0,2.0,2.0,0.0,0.5079498887062073,-5.8680830001831055
JWXSJWMGWGUZFI-UHFFFAOYSA-N,JWXSJWMGWGUZFI,Cc1cc(C)cc(NC(=O)CN2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch2,-6.045529365539551,0.2858116328716278,3.795622825622559,2.501863479614258,0.3014083504676819,1.123727560043335,1.0,1.0,0.5833333134651184,1.0,1.965209603309632,0.0,0.1008021309971809,3.3945460319519043,0.5768536329269409,0.101760447025299,1.0,1.0,0.4638691246509552,6.0,22.0,3.0,3.0,0.0,0.1420286297798156,-6.045529365539551
JWYIQHLBEMOMCS-UHFFFAOYSA-N,JWYIQHLBEMOMCS,O=C(NC(=S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-4.751744747161865,0.2609617412090301,0.3584343194961548,1.6048781871795654,3.087402582168579,0.961491048336029,1.0,1.0,0.7272727489471436,0.0,2.395987272262573,0.0,0.0,3.7631239891052246,0.7049239277839661,0.0,0.1786792874336242,0.0,0.0,2.0,18.0,3.0,2.0,0.2022500038146972,0.0745831131935119,-4.751744747161865
JWYJPIWLRBWIAB-UHFFFAOYSA-N,JWYJPIWLRBWIAB,Cc1ncc(CN2CCC(CO)(CCOc3ccccc3)CC2)s1,geom_drugs,True,batch2,-5.333693981170654,0.2936333417892456,4.1476593017578125,4.762991428375244,3.191199779510498,1.178064465522766,1.0,1.0,0.5416666865348816,1.0,1.8316887617111208,0.0,0.1189204379916191,3.8137171268463135,0.0,0.1306623965501785,1.0,1.0,0.2637217342853546,3.0,22.0,2.0,1.0,0.0,0.1274943798780441,-5.333693981170654
JWYJYJWDFHHNRC-GKRQJNALSA-N,JWYJYJWDFHHNRC,CN(C)c1ccc(N=C/C=C2\N(C)c3ccccc3C2(C)C)cc1,geom_drugs,True,batch2,-5.6955342292785645,0.2502372860908508,1.957065224647522,3.3633952140808105,2.956972599029541,1.15059494972229,1.0,1.0,0.7083333134651184,0.0,2.115467071533203,0.0,0.0,1.6840698719024658,0.6101589202880859,0.0,0.835665762424469,0.0,0.0,11.0,29.0,2.0,1.0,0.0,0.1513304561376571,-5.6955342292785645
JWYJYJWDFHHNRC-ZFQGXMPGSA-N,JWYJYJWDFHHNRC,CN(C)c1ccc(N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1,geom_drugs,True,batch2,-5.6955342292785645,0.2502414882183075,1.957065224647522,3.3633952140808105,2.956972599029541,1.1498781442642212,1.0,1.0,0.7083333134651184,0.0,2.115467071533203,0.0,0.0,1.6840698719024658,0.6101589202880859,0.0,0.835665762424469,0.0,0.0,11.0,29.0,2.0,1.0,0.0,0.1513304561376571,-5.6955342292785645
KUTWZXZBMQCIMM-UHFFFAOYSA-N,KUTWZXZBMQCIMM,FC(F)(F)c1ccc2c(c1)NP(=S)(N1CCOCC1)c1nccn1-2,geom_drugs,True,batch2,-6.843420505523682,0.2371682375669479,4.302420616149902,4.643161296844482,1.0803461074829102,1.0303369760513306,0.8691664338111877,0.7461751699447632,0.5,1.0,1.880565524101257,0.0,0.0591389052569866,4.222140312194824,0.450766772031784,0.0767905563116073,1.0,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.1588636189699173,-6.843420505523682
KUUDCXGUWLYZPK-UHFFFAOYSA-N,KUUDCXGUWLYZPK,CC(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2,geom_drugs,True,batch2,-2.51816725730896,0.2408163100481033,4.545190334320068,4.514632225036621,1.2871921062469482,1.12954843044281,1.0,1.0,0.4583333432674408,1.0,2.093201160430908,0.0,0.0009400843409821,7.460020542144775,0.2895231544971466,0.1756169348955154,0.3286958336830139,0.0,0.0,5.0,22.0,1.0,3.0,0.0956904739141464,0.2478231936693191,-2.51816725730896
KUWCUCUJPXRTBK-UHFFFAOYSA-N,KUWCUCUJPXRTBK,Cc1ccc(NC2c3ncccc3C(=O)N2C2CCCCC2)cc1,geom_drugs,True,batch2,-5.202247619628906,0.2507325708866119,4.360749244689941,5.107933044433594,2.1235740184783936,1.1024229526519775,1.0,0.9711086750030518,0.5,0.0,2.1561686992645264,0.0,0.0,6.609975337982178,0.3076927363872528,0.0,0.8595916032791138,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1576857715845108,-5.202247619628906
LKBRXLLEVKIBLH-UHFFFAOYSA-N,LKBRXLLEVKIBLH,CCc1[nH]nc(C(=O)N2CCCC(Nc3cccc(F)c3)C2)c1C,geom_drugs,True,batch2,-5.972301483154297,0.2406507432460785,1.8370354175567627,3.11055064201355,2.178546667098999,1.107698917388916,1.0,1.0,0.7083333134651184,1.0,1.8922762870788568,0.0,0.0,2.6640050411224365,0.0,0.0,0.6156719923019409,0.0,0.0,12.0,27.0,5.0,2.0,0.0170000009238719,0.1011726781725883,-5.972301483154297
LKCZVVICHYTTFG-UHFFFAOYSA-N,LKCZVVICHYTTFG,CCOc1ccccc1NC(=O)C1CC(=O)n2ncnc2N1,geom_drugs,True,batch2,-6.3115715980529785,0.2414039969444275,4.101658821105957,3.508220672607422,0.3299045860767364,0.9311541318893432,0.935674786567688,0.5463443398475647,0.5454545617103577,1.0,2.044364213943481,0.0,0.0,2.247628927230835,0.1123396977782249,0.0,0.7159039378166199,0.0,0.0,6.0,10.0,6.0,3.0,0.476749986410141,0.1397600620985031,-6.3115715980529785
LKECPCGNMHWOHY-UHFFFAOYSA-O,LKECPCGNMHWOHY,CCC(C([NH3+])=NCCc1ccc(OC)c(OC)c1)c1ccccc1,geom_drugs,True,batch2,-5.283563137054443,0.2897328734397888,3.0419514179229736,3.793256282806397,2.071364402770996,1.175827980041504,1.0,1.0,0.625,1.0,2.085174083709717,0.0,0.1102371141314506,4.139731407165527,0.5312885046005249,0.1374702453613281,1.0,0.0,0.0,7.0,24.0,4.0,2.0,0.0,0.1502841114997863,-5.283563137054443
LKESMAAVRLRSPF-UHFFFAOYSA-N,LKESMAAVRLRSPF,O=C(CC1CCCC1)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch2,-6.228405475616455,0.2418326437473297,3.1219849586486816,2.462944746017456,1.4162161350250244,1.0595269203186035,1.0,1.0,0.6363636255264282,1.0,1.8044356107711792,0.0,0.0,2.566137790679932,0.0,0.0,1.0,0.0,0.0,12.0,32.0,2.0,2.0,0.0,0.1524931043386459,-6.228405475616455
LKFMODNHNRMNJU-UHFFFAOYSA-N,LKFMODNHNRMNJU,Cc1cccc(NC(=S)Nc2ccc(N3CCOCC3)cc2)c1C,geom_drugs,True,batch2,-5.257615089416504,0.2402799427509308,2.015136480331421,3.165333271026612,2.274513006210327,1.1437993049621582,1.0,1.0,0.7083333134651184,1.0,2.0993475914001465,0.0,0.0,4.391661167144775,0.3816379606723785,0.0,0.838009774684906,0.0,0.0,12.0,23.0,4.0,4.0,0.0,0.3010856211185455,-5.257615089416504
LKLOFDVJENKKDX-UHFFFAOYSA-N,LKLOFDVJENKKDX,O=C(NC(=S)NNC(=O)c1ccccc1O)c1cccnc1,geom_drugs,True,batch2,-4.532371997833252,0.2166009247303009,4.427043437957764,5.612756252288818,2.8542349338531494,0.9402150511741638,0.8453060984611511,0.6201061010360718,0.4545454680919647,1.0,1.8811737298965447,0.0,0.0,3.831299066543579,0.3460651636123657,0.0,1.0,0.0,0.0,3.0,11.0,3.0,3.0,0.3096428513526916,0.0999639183282852,-4.532371997833252
LKSAZHYQFHXVBD-UHFFFAOYSA-O,LKSAZHYQFHXVBD,CC(C)(C)c1ccc(OCC(=O)NCC[NH+]2CCCC2)cc1,geom_drugs,True,batch2,-5.727293491363525,0.2526365220546722,1.8441593647003167,3.0030934810638428,2.689528703689575,1.114265203475952,1.0,1.0,0.6818181872367859,1.0,1.8424701690673828,0.0,0.0268353801220655,5.58010721206665,0.3852995932102203,0.1106031537055969,0.9214231967926024,0.0,0.0,6.0,23.0,3.0,1.0,0.0,0.2254804074764251,-5.727293491363525
LKSVCIZTFNRRMT-RQZCQDPDSA-N,LKSVCIZTFNRRMT,COc1cccc(/C=N/NC(=S)NCc2ccco2)c1OC,geom_drugs,True,batch2,-5.338401317596436,0.2445109784603119,2.091386556625366,3.077171802520752,2.063382387161255,1.0130752325057983,1.0,0.94516521692276,0.6818181872367859,1.0,1.9786282777786253,0.0,0.0,4.7906012535095215,0.0,0.0,0.2850925326347351,0.0,0.0,5.0,18.0,5.0,4.0,0.1113888919353485,0.2582084238529205,-5.338401317596436
LKVLOUPJJQVJHS-UHFFFAOYSA-N,LKVLOUPJJQVJHS,COc1ccc(N2C(=O)CC(NNC(=O)c3ccco3)C2=O)cc1,geom_drugs,True,batch2,-7.264604091644287,0.2457686811685562,1.7317209243774414,2.5161292552948,3.2401909828186035,1.0071684122085571,1.0,0.9192217588424684,0.625,1.0,2.017375230789185,0.0,0.0016553531168028,6.427062511444092,0.0,0.0447300225496292,0.2848062813282013,0.0,0.0,1.0,17.0,5.0,1.0,0.4258333444595337,0.2097722142934799,-7.264604091644287
LKWCJCYQYFZSQT-UHFFFAOYSA-N,LKWCJCYQYFZSQT,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1,geom_drugs,True,batch2,-4.997757911682129,0.2507597506046295,2.7931466102600098,4.083735942840576,2.8099205493927,1.1007884740829468,1.0,1.0,0.5833333134651184,0.0,2.186957597732544,0.0,0.0,5.039314270019531,0.3789184093475342,0.0,0.7828266024589539,1.0,0.4513698220252991,8.0,21.0,3.0,3.0,0.2055000066757202,0.1135890632867813,-4.997757911682129
LLAWTBLIBJUONA-UHFFFAOYSA-O,LLAWTBLIBJUONA,OC(c1cccc(Cl)c1)(c1cccc(Cl)c1)C1C[NH+]2CCC1CC2,geom_drugs,True,batch2,-5.551446914672852,0.2742457985877991,3.9254870414733887,4.163674354553223,1.1270877122879028,1.1541504859924316,1.0,1.0,0.5416666865348816,1.0,1.8586755990982056,0.0,0.0756185203790664,3.039526462554932,0.0,0.152213841676712,0.5463255047798157,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.139862835407257,-5.551446914672852
LLKNJUWGIBHQFW-UHFFFAOYSA-N,LLKNJUWGIBHQFW,O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-6.262932777404785,0.2498323619365692,1.5339374542236328,3.188162088394165,2.384772300720215,1.011010766029358,1.0,1.0,0.8181818127632141,1.0,2.021559953689575,0.0,0.0114390412345528,5.899162769317627,0.2002370357513427,0.1413938701152801,0.9875576496124268,0.0,0.0,6.0,26.0,4.0,1.0,0.0,0.144665852189064,-6.262932777404785
LLLBEKZVWWQWAQ-UHFFFAOYSA-N,LLLBEKZVWWQWAQ,COCc1cc(CN2CCN(C)CC2)c(O)c2ncccc12,geom_drugs,True,batch2,-4.676898002624512,0.2990995049476623,4.099079608917236,4.675574779510498,1.7515923976898191,1.035268783569336,1.0,1.0,0.5,1.0,1.822068452835083,0.0,0.1247351542115211,3.233499050140381,0.0,0.1247701495885849,0.99591064453125,1.0,0.5500195026397705,9.0,23.0,2.0,2.0,0.0,0.1430308073759079,-4.676898002624512
LLNUVHJGJJANEG-UHFFFAOYSA-N,LLNUVHJGJJANEG,N/C(=N\OC(=O)CCC1CCCC1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-4.549076557159424,0.2326645404100418,4.426910877227783,4.670502662658691,0.7146385908126831,0.9995125532150269,0.942353904247284,0.6201061010360718,0.5454545617103577,1.0,1.8507349491119385,0.0,0.0029183668084442,6.489632606506348,0.4703674018383026,0.0436605550348758,0.7770349979400635,0.0,0.0,5.0,11.0,5.0,1.0,0.5692856907844543,0.4607426226139068,-4.549076557159424
LLPGQOJUSXJAJH-XBXARRHUSA-O,LLPGQOJUSXJAJH,O=C(c1ccco1)N1CC[NH+](C/C=C/c2ccccc2)CC1,geom_drugs,True,batch2,-5.962111473083496,0.3094374537467956,3.2379496097564697,4.560216426849365,3.0581719875335693,1.0238566398620603,1.0,1.0,0.6363636255264282,0.0,2.280179738998413,0.0,0.1238802224397659,3.677584648132324,0.5947509407997131,0.1311493664979934,1.0,0.0,0.0,4.0,21.0,4.0,3.0,0.0,0.153865098953247,-5.962111473083496
LLPXRNHIXGARPK-UHFFFAOYSA-N,LLPXRNHIXGARPK,CCOc1ccccc1NC(=S)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,-6.350332736968994,0.24027781188488,2.766538381576538,3.1386780738830566,1.3775081634521484,1.1441147327423096,1.0,1.0,0.625,1.0,1.9855656623840328,0.0,0.0,4.352786540985107,0.3033798336982727,0.0,0.7771374583244324,0.0,0.0,7.0,24.0,3.0,4.0,0.0,0.1958759427070617,-6.350332736968994
LLWBZGOISSXWHX-UHFFFAOYSA-N,LLWBZGOISSXWHX,Cc1ccc(NC(=S)NNC(=O)C2CC2c2ccc(C)cc2)cc1,geom_drugs,True,batch2,-5.180805683135986,0.2403670400381088,5.156890392303467,4.283451080322266,0.5183261632919312,1.132473111152649,1.0,0.7716982960700989,0.4583333432674408,1.0,2.014531373977661,0.0,0.0,6.3189802169799805,0.4209112226963043,0.0,0.6868235468864441,0.0,0.0,7.0,15.0,2.0,1.0,0.0,0.2751733660697937,-5.180805683135986
LLXNZOXXRXBPLI-UHFFFAOYSA-N,LLXNZOXXRXBPLI,CCCNC(=S)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1,geom_drugs,True,batch2,-5.5088605880737305,0.2552940547466278,3.901110410690308,4.939533233642578,3.23634672164917,1.1974194049835205,1.0,1.0,0.5416666865348816,1.0,2.053792953491211,0.0,0.0338270887732505,4.695888519287109,0.0,0.118371695280075,1.0,0.0,0.0,6.0,20.0,1.0,0.0,0.0,0.2032681554555893,-5.5088605880737305
LLXVBUCFZAKJMD-UHFFFAOYSA-N,LLXVBUCFZAKJMD,Cc1ccc(C(=O)NNc2cc(=O)n(C)c(=O)n2C)cc1C,geom_drugs,True,batch2,-5.760157585144043,0.2675037980079651,3.9825191497802734,5.243435382843018,2.6866719722747803,0.9832258224487304,1.0,0.6241747736930847,0.5454545617103577,0.0,2.1605658531188965,0.0,0.0218971166759729,3.154972076416016,0.0,0.0438164360821247,0.4910184144973755,0.0,0.0,4.0,13.0,6.0,0.0,0.3589999973773956,0.2141832858324051,-5.760157585144043
LMBJMGRJFVFATD-VAWYXSNFSA-N,LMBJMGRJFVFATD,O=C(/C=C/c1ccccc1)NC(=S)NNS(=O)(=O)c1ccccc1,geom_drugs,True,batch2,-4.238155841827393,0.2366003096103668,1.5714845657348633,2.389344453811645,3.0999302864074707,1.0848745107650757,0.9820948839187622,0.5463443398475647,0.5,1.0,1.884239673614502,0.0,0.0,5.926828861236572,0.1219338998198509,0.0,0.8100460171699524,0.0,0.0,4.0,10.0,5.0,1.0,0.3791666626930237,0.1726447194814682,-4.238155841827393
LMBROFMDQOXBNM-UHFFFAOYSA-N,LMBROFMDQOXBNM,O=C(CN1CCN(c2cccc(Cl)n2)CC1)N1CC(O)CO1,geom_drugs,True,batch2,-5.930596828460693,0.2715318202972412,2.4232430458068848,3.710857629776001,3.0090157985687256,1.0129605531692505,1.0,1.0,0.6363636255264282,1.0,1.728225827217102,0.0,0.0600252039730548,2.1967618465423584,0.8839926719665527,0.0771989822387695,0.7571176290512085,0.0,0.0,7.0,22.0,5.0,2.0,0.1088095232844352,0.1609647423028946,-5.930596828460693
LMERAXUOVUHKGC-UHFFFAOYSA-N,LMERAXUOVUHKGC,CCOC(=O)c1cc(C#N)c(N2CCCNCC2)nc1C(F)(F)F,geom_drugs,True,batch2,-6.670943737030029,0.2526112198829651,2.697871446609497,4.1879048347473145,2.309610843658448,1.0359283685684204,1.0,0.9715290665626526,0.6666666865348816,1.0,2.0899534225463867,0.0,0.0215115807950496,4.771254062652588,0.1520823538303375,0.0797541067004203,0.5351437330245972,0.0,0.0,8.0,18.0,4.0,1.0,0.2027777731418609,0.1623355597257614,-6.670943737030029
LMGIGNXABOUWPF-UHFFFAOYSA-N,LMGIGNXABOUWPF,CCOC(CNc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C)OCC,geom_drugs,True,batch2,-5.168991088867188,0.2447780817747116,2.8652782440185547,3.923469305038452,2.699723958969116,1.0035555362701416,1.0,0.7238799929618835,0.6818181872367859,2.0,1.8123435974121087,0.0,0.0209254045039415,2.550161123275757,0.0,0.0465107634663581,0.2765082418918609,0.0,0.0,9.0,15.0,8.0,1.0,0.7684000134468079,0.2585591971874237,-5.168991088867188
LMKKHCNOZUYZJB-UHFFFAOYSA-N,LMKKHCNOZUYZJB,COC(=O)c1sc(S(=O)(=O)NCCCN(C)C)c(C(=O)OC)c1C,geom_drugs,True,batch2,-3.566091537475586,0.2466334402561187,4.419492721557617,5.591140270233154,2.9000396728515625,1.1572473049163818,1.0,0.6801304221153259,0.4166666567325592,1.0,1.646875262260437,0.0,0.0142933279275894,5.102752208709717,0.0,0.0706724897027015,0.7732771635055542,0.0,0.0,4.0,17.0,4.0,1.0,0.3500833213329315,0.1538622975349426,-3.566091537475586
LMLXCQUPUNFYRB-UHFFFAOYSA-O,LMLXCQUPUNFYRB,CC(C(=O)NCC1(c2ccccc2)CCOCC1)[NH+]1CCOCC1,geom_drugs,True,batch2,-4.619661331176758,0.2501145005226135,2.2677977085113525,3.6691734790802,2.1811416149139404,1.1796128749847412,1.0,1.0,0.6666666865348816,0.0,2.2934906482696533,0.0,0.0,2.817193508148194,0.0,0.0,0.4930848777294159,0.0,0.0,7.0,26.0,4.0,2.0,0.0,0.136948212981224,-4.619661331176758
LMOJKIYTTKVIHC-XDHOZWIPSA-N,LMOJKIYTTKVIHC,CC(C)(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1,geom_drugs,True,batch2,-5.0227789878845215,0.2435967326164245,1.6683145761489868,2.6044366359710693,3.2121384143829346,1.025233030319214,1.0,1.0,0.5909090638160706,1.0,1.986939072608948,0.0,0.0,3.474430799484253,0.5609737038612366,0.0,1.0,0.0,0.0,4.0,19.0,2.0,0.0,0.0140833333134651,0.1616636365652084,-5.0227789878845215
LMPYIFVYUWGIHC-UHFFFAOYSA-N,LMPYIFVYUWGIHC,O=C(NC1CCCCC1)c1ccc(CNc2ccccc2)o1,geom_drugs,True,batch2,-3.92173433303833,0.2432605326175689,2.8254711627960205,1.710662007331848,2.1712467670440674,1.0303943157196045,1.0,1.0,0.6363636255264282,1.0,1.999147295951844,0.0,0.0,1.3577909469604492,0.6438965201377869,0.0,1.0,0.0,0.0,2.0,24.0,3.0,3.0,0.0,0.1815486699342727,-3.92173433303833
LMTDGZRXGIDDOY-UHFFFAOYSA-N,LMTDGZRXGIDDOY,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1,geom_drugs,True,batch2,-5.262157440185547,0.25638547539711,2.119143486022949,3.5251705646514893,2.126240968704224,0.9936917424201964,1.0,0.9711086750030518,0.6818181872367859,0.0,2.178990602493286,0.0,0.0,4.497251510620117,0.3664354383945465,0.0,0.7484176754951477,0.0,0.0,6.0,19.0,5.0,3.0,0.0,0.1421529054641723,-5.262157440185547
LMUVRXJUPIHWKA-UHFFFAOYSA-N,LMUVRXJUPIHWKA,CCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CCS(=O)(=O)C1,geom_drugs,True,batch2,-5.934338092803955,0.2576283514499664,1.5019123554229736,1.4645328521728516,2.2006309032440186,1.1167598962783811,1.0,1.0,0.625,0.0,2.130533695220948,0.0,0.0157753285020589,1.92146384716034,0.1887502819299698,0.0474776029586792,0.6575528383255005,0.0,0.0,5.0,19.0,4.0,3.0,0.4454285800457001,0.1502468138933181,-5.934338092803955
LMWLXPZXZTZSNA-UHFFFAOYSA-N,LMWLXPZXZTZSNA,O=C(NCc1ccccc1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,-6.045485973358154,0.2585505247116089,3.023953676223755,3.8308475017547607,2.3624186515808105,1.019182801246643,1.0,1.0,0.6363636255264282,0.0,2.155487537384033,0.0,0.0100474953651428,4.8932785987854,0.2874982059001922,0.0411518327891826,0.4814615249633789,0.0,0.0,3.0,24.0,3.0,3.0,0.0,0.1594323068857193,-6.045485973358154
LNBAWWJKTKKANZ-UHFFFAOYSA-N,LNBAWWJKTKKANZ,Cc1ccc(C23CC4CC(CC(NC(=O)NN)(C4)C2)C3)cc1,geom_drugs,True,batch2,-6.095566749572754,0.2435051351785659,2.9067440032958984,3.699940443038941,1.640806794166565,1.041835069656372,1.0,1.0,0.8181818127632141,1.0,1.7762317657470703,0.0,0.0019846551585942,6.66065788269043,0.3488167524337768,0.0396259240806102,0.3254833817481994,0.0,0.0,7.0,31.0,1.0,1.0,0.0297916661947965,0.1621960401535034,-6.095566749572754
LNBVFVNCNKZBRN-UHFFFAOYSA-N,LNBVFVNCNKZBRN,CCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C,geom_drugs,True,batch2,-3.0565226078033447,0.2256685048341751,4.562022686004639,5.408836841583252,1.9342840909957888,1.1182795763015747,0.906848669052124,0.7020052075386047,0.375,1.0,2.0674920082092285,0.0,0.0187668297439813,5.021597862243652,0.2322205752134323,0.0860383287072181,0.4949531257152557,0.0,0.0,4.0,16.0,3.0,2.0,0.0893125012516975,0.1470251232385635,-3.0565226078033447
LNCUXAQLYCWHBZ-UHFFFAOYSA-N,LNCUXAQLYCWHBZ,CN1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,geom_drugs,True,batch2,-6.129753589630127,0.3042154610157013,0.970080316066742,2.267059564590454,2.9737048149108887,1.0694479942321775,1.0,1.0,0.8181818127632141,0.0,2.1456897258758545,0.0,0.1171604618430137,4.023452281951904,0.6407977342605591,0.1388040035963058,0.2503525912761688,0.0,0.0,10.0,27.0,6.0,2.0,0.0154999997466802,0.3109723031520843,-6.129753589630127
LNEFWEVPXMONGI-UHFFFAOYSA-N,LNEFWEVPXMONGI,NC(=O)C1(N2CCCCC2)CCN(C(=O)NC2CCCCC2)CC1,geom_drugs,True,batch2,-7.101877212524414,0.2511283159255981,2.4394466876983643,1.5376099348068235,2.287755966186523,1.195154070854187,1.0,1.0,0.625,1.0,1.77271831035614,0.0,0.0245599970221519,1.504269242286682,0.9064877033233644,0.0504001788794994,0.617645263671875,1.0,0.4180231392383575,9.0,31.0,3.0,4.0,0.1555833369493484,0.1381866782903671,-7.101877212524414
LNEPHJDEGGSBDP-UHFFFAOYSA-N,LNEPHJDEGGSBDP,O=C(NCCNc1ccccc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl,geom_drugs,True,batch2,-5.370144844055176,0.2547838389873504,1.6393238306045532,2.8253979682922363,2.7678089141845703,1.0098638534545898,1.0,1.0,0.625,0.0,2.2851216793060303,0.0,0.0,5.704845428466797,0.3819722235202789,0.0,0.8656613230705261,0.0,0.0,3.0,18.0,3.0,2.0,0.2022500038146972,0.1592653840780258,-5.370144844055176
LNEZRLXAIAJLMI-UHFFFAOYSA-N,LNEZRLXAIAJLMI,C=CCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,geom_drugs,True,batch2,-4.952734470367432,0.2551807761192322,3.076466083526612,3.3594865798950195,1.3979495763778689,0.9367455244064332,1.0,1.0,0.7272727489471436,2.0,1.7064812183380127,0.0,0.0201955158263444,2.4343066215515137,0.0,0.0467670708894729,0.6235697269439697,0.0,0.0,6.0,20.0,4.0,2.0,0.3984444439411163,0.2751960456371307,-4.952734470367432
LNGLAVNYIGVDPC-UHFFFAOYSA-N,LNGLAVNYIGVDPC,Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1,geom_drugs,True,batch2,-4.685871601104736,0.2290658503770828,4.034860610961914,3.970324993133545,0.9633079767227172,1.124215006828308,0.994481086730957,0.7076653242111206,0.5,2.0,1.9632281064987185,0.0,0.0,4.608846187591553,0.2846575975418091,0.0,0.505589485168457,0.0,0.0,7.0,11.0,3.0,1.0,0.1543000042438507,0.2523017525672912,-4.685871601104736
LNIVKEZMQMFOIO-UHFFFAOYSA-N,LNIVKEZMQMFOIO,CN1CCC(OC(=O)c2cc3cc(Br)ccc3oc2=O)CC1,geom_drugs,True,batch2,-6.084856986999512,0.2731340229511261,0.696934163570404,2.15592360496521,3.2792673110961914,1.0016343593597412,1.0,1.0,0.8181818127632141,0.0,2.407510995864868,0.0,0.0390774980187416,1.6693851947784424,0.4141477644443512,0.0701925531029701,0.4370411336421966,0.0,0.0,8.0,21.0,5.0,3.0,0.0,0.1415454149246215,-6.084856986999512
LNODDWDJEMYDND-UHFFFAOYSA-N,LNODDWDJEMYDND,Cc1cc(C)c(S(=O)(=O)NCCCN2CCOCC2)cc1Br,geom_drugs,True,batch2,-5.420739650726318,0.2386562675237655,1.167656660079956,2.150994777679444,3.1465091705322266,1.1138064861297607,1.0,1.0,0.6363636255264282,2.0,1.979891657829285,0.0,0.0179772768169641,5.277413368225098,0.0,0.1057594791054725,0.634448230266571,0.0,0.0,7.0,22.0,3.0,0.0,0.0,0.212173044681549,-5.420739650726318
LNQHVRCKKKMURC-UHFFFAOYSA-N,LNQHVRCKKKMURC,CC(C)(C)C(=O)Oc1cc(N)n(S(=O)(=O)c2ccccc2)n1,geom_drugs,True,batch2,-4.66723108291626,0.265738308429718,3.2196364402771,3.015042304992676,2.6476194858551025,0.9957275986671448,1.0,0.8495286703109741,0.5454545617103577,0.0,2.320752620697021,0.0,0.0212819129228591,2.4369328022003174,0.0,0.0492334179580211,0.574373185634613,0.0,0.0,2.0,18.0,4.0,2.0,0.4217142760753631,0.1298298239707946,-4.66723108291626
LNRVLZVUMSYSLA-UHFFFAOYSA-N,LNRVLZVUMSYSLA,Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)nc2)c(=O)n(C)c1=O,geom_drugs,True,batch2,-5.632646560668945,0.2525490820407867,1.4525251388549805,2.888250827789306,2.898782968521118,1.0155125856399536,1.0,0.9410965442657472,0.7083333134651184,1.0,1.865779519081116,0.0,0.018302408978343,4.106127262115479,0.2098112255334854,0.0449453145265579,0.4950212836265564,0.0,0.0,5.0,16.0,6.0,2.0,0.7364444732666016,0.3004588484764099,-5.632646560668945
LNTHMGXCMJVKFO-VCHYOVAHSA-N,LNTHMGXCMJVKFO,CCOC(=O)C/C(C)=N/NC(=O)CNc1cccc(Cl)c1C,geom_drugs,True,batch2,-3.9317662715911865,0.2450825870037078,4.714622497558594,5.102429866790772,3.3976104259490967,1.057175636291504,0.972640097141266,0.8852009773254395,0.4545454680919647,0.0,2.2547993659973145,0.0,0.0,5.853162288665772,0.166411891579628,0.0,0.6193308234214783,0.0,0.0,7.0,16.0,1.0,1.0,0.0549722239375114,0.1462371796369552,-3.9317662715911865
LNWNSZQYKALKJS-UHFFFAOYSA-N,LNWNSZQYKALKJS,CCCCCCCCS(=O)c1sc2nc3c(cc2c1N)CCCC3,geom_drugs,True,batch2,-5.248795986175537,0.2400335371494293,3.797593355178833,4.605732440948486,3.41935396194458,1.2254623174667358,1.0,0.9711086750030518,0.5416666865348816,1.0,2.03572964668274,0.0,0.0,5.702903270721436,0.1919228136539459,0.0,0.9789182543754578,0.0,0.0,7.0,19.0,2.0,1.0,0.0,0.1542360633611679,-5.248795986175537
LNYMJMGDLOPINF-BQYQJAHWSA-N,LNYMJMGDLOPINF,O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(C(=O)O)cc1,geom_drugs,True,batch2,-3.049100875854492,0.1964717805385589,4.883716106414795,4.8758392333984375,1.6009879112243652,0.948329746723175,0.731923520565033,0.6201061010360718,0.409090906381607,0.0,2.2968907356262207,0.0,0.0,7.419952869415283,0.2043672651052475,0.0,0.6969893574714661,0.0,0.0,3.0,11.0,2.0,3.0,0.1753888875246048,0.1520091891288757,-3.049100875854492
LNYPMXZONAVEOY-UHFFFAOYSA-O,LNYPMXZONAVEOY,CCc1ccccc1[NH2+]C1=NCC(=O)N1Cc1ccc(OC)cc1,geom_drugs,True,batch2,-5.713870525360107,0.2593785226345062,2.7733845710754395,3.730812549591065,2.7293894290924072,1.100415825843811,1.0,1.0,0.6666666865348816,0.0,2.1013734340667725,0.0,0.0191387794911861,4.062065601348877,0.2766900360584259,0.0460926331579685,1.0,0.0,0.0,6.0,21.0,5.0,1.0,0.0,0.1382155269384384,-5.713870525360107
LNZPLJSDAXOPFX-UHFFFAOYSA-N,LNZPLJSDAXOPFX,CCn1c(C)c(C(C)=O)c(N2CCC(C(N)=O)CC2)nc1=S,geom_drugs,True,batch2,-6.882930278778076,0.2316917777061462,1.619280457496643,1.2675073146820068,2.8009307384490967,1.063426494598389,1.0,1.0,0.8181818127632141,2.0,2.0670089721679688,0.0,0.0,3.6537928581237793,0.4387486279010772,0.0,0.4748997092247009,0.0,0.0,13.0,24.0,6.0,3.0,0.3536666631698608,0.2020962685346603,-6.882930278778076
LOAVLVYGYCOWPU-UHFFFAOYSA-N,LOAVLVYGYCOWPU,CCOC(=O)c1ccc(-n2ncc(C(=O)OCC)c2N)cc1,geom_drugs,True,batch2,-5.399331092834473,0.2669681906700134,4.102094650268555,3.9133141040802,0.9950340390205384,0.9751684665679932,1.0,0.8973469734191895,0.5454545617103577,1.0,1.9648829698562624,0.0,0.0404565595090389,3.960304021835327,0.4892195761203766,0.0467467345297336,0.7901772260665894,1.0,0.5491905212402344,6.0,18.0,3.0,2.0,0.2602857053279876,0.1640506237745285,-5.399331092834473
LOCIGFDPZFJXFT-UHFFFAOYSA-O,LOCIGFDPZFJXFT,Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCC[NH+](C)C)cc12,geom_drugs,True,batch2,-6.012429714202881,0.2730790674686432,2.5948472023010254,3.8744266033172607,2.658937454223633,1.2078852653503418,1.0,1.0,0.625,0.0,2.27979040145874,0.0,0.0511661656200885,3.0036845207214355,0.0,0.1033230647444725,1.0,0.0,0.0,9.0,23.0,3.0,2.0,0.0,0.1606584042310714,-6.012429714202881
LOCVBHFHSSMDTC-UHFFFAOYSA-N,LOCVBHFHSSMDTC,CC(C)N1CCN(Cc2cccn2-c2cccnc2)CC1CCO,geom_drugs,True,batch2,-5.235239028930664,0.2469893991947174,4.880012035369873,4.263335704803467,-0.1883533000946045,1.1706093549728394,0.956185221672058,0.7457547783851624,0.4583333432674408,2.0,1.7498929500579834,0.0,0.0617755018174648,4.560609340667725,0.4808526635169983,0.0981327667832374,1.0,1.0,0.9865168333053588,9.0,14.0,3.0,2.0,0.0,0.1805964261293411,-5.235239028930664
LOENJXIMEGQTNI-UHFFFAOYSA-N,LOENJXIMEGQTNI,COc1ccc(Cl)cc1NC(=S)NNC(=O)c1cccnc1,geom_drugs,True,batch2,-5.260254859924316,0.2566362619400024,0.4666043221950531,1.7465101480484009,3.199950695037842,0.9914838671684264,1.0,0.9151530861854552,0.7727272510528564,0.0,2.1181640625,0.0,0.0,2.1683483123779297,0.507295548915863,0.0,0.5494754314422607,0.0,0.0,1.0,15.0,5.0,2.0,0.2122222185134887,0.2054817676544189,-5.260254859924316
LOLYAWJJLWNGPU-UHFFFAOYSA-N,LOLYAWJJLWNGPU,COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(C)CC1,geom_drugs,True,batch2,-3.2921957969665527,0.2506859004497528,4.935483455657959,5.741051197052002,1.7844496965408323,1.105949878692627,1.0,1.0,0.4545454680919647,0.0,2.3053343296051025,0.0,2.001365646719933e-05,8.918306350708008,0.0,0.142104685306549,0.3164711892604828,0.0,0.0,2.0,21.0,0.0,0.0,0.0,0.2150853872299194,-3.2921957969665527
LOQMXCXHODKEKF-UHFFFAOYSA-O,LOQMXCXHODKEKF,COC(=O)c1c(NC(C)=O)sc2c1CC[NH+](Cc1ccccc1)C2,geom_drugs,True,batch2,-4.692786693572998,0.2528026700019836,4.667058944702148,5.770623683929443,2.4941940307617188,1.1122007369995115,1.0,1.0,0.4583333432674408,0.0,2.326328992843628,0.0,0.0049223620444536,6.158870220184326,0.1953386217355728,0.0878528878092765,0.5489908456802368,0.0,0.0,6.0,21.0,1.0,1.0,0.0,0.1119221448898315,-4.692786693572998
LOSCDTRQVBWMKQ-UHFFFAOYSA-N,LOSCDTRQVBWMKQ,CC(C)CCN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO,geom_drugs,True,batch2,-6.043882846832275,0.2534473538398742,3.807729959487915,4.817326545715332,2.4820685386657715,1.2030681371688845,1.0,0.9711086750030518,0.5,1.0,1.7973158359527588,0.0,0.0297456290572881,5.614902496337891,0.3624476194381714,0.1278197318315506,0.5190293192863464,0.0,0.0,7.0,19.0,2.0,3.0,0.0,0.102079302072525,-6.043882846832275
LOUPRKONTZGTKE-AFHBHXEDSA-N,LOUPRKONTZGTKE,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12,geom_drugs,True,batch2,-3.878599405288696,0.2565503418445587,6.030222892761231,5.292413711547852,-0.3559349179267883,1.1108243465423584,0.8632060885429382,0.7757669687271118,0.3333333432674408,1.0,2.052300930023194,0.0,0.1114278435707092,2.7996888160705566,0.7482927441596985,0.1159825176000595,0.5762530565261841,0.0,0.0,10.0,17.0,1.0,2.0,0.0,0.2309437692165374,-3.878599405288696
LOUPRKONTZGTKE-LHHVKLHASA-O,LOUPRKONTZGTKE,C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,geom_drugs,True,batch2,-5.085561752319336,0.2074057906866073,5.226512908935547,5.448488235473633,0.5994730591773987,1.1222939491271973,0.8631591796875,0.7457547783851624,0.4166666567325592,1.0,1.7056618928909302,0.0,0.0025556930340826,7.2185959815979,0.0595384128391742,0.144835963845253,0.5378771424293518,1.0,0.8834896683692932,5.0,14.0,2.0,2.0,0.0,0.2845128178596496,-5.085561752319336
LOUPRKONTZGTKE-UHFFFAOYSA-O,LOUPRKONTZGTKE,C=CC1C[NH+]2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,geom_drugs,True,batch2,-6.117203712463379,0.3020507097244262,3.662754774093628,3.6909313201904297,1.149696707725525,1.120401382446289,1.0,1.0,0.5833333134651184,1.0,2.0005719661712646,0.0,0.1368086189031601,2.753262758255005,0.6759371161460876,0.1438076347112655,0.927627444267273,0.0,0.0,5.0,29.0,1.0,2.0,0.0,0.1690007597208023,-6.117203712463379
LOUPRKONTZGTKE-VOMFEXJBSA-N,LOUPRKONTZGTKE,C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,geom_drugs,True,batch2,-6.040836811065674,0.2545008361339569,4.144610404968262,5.178689956665039,2.0781731605529785,1.1111397743225098,1.0,1.0,0.4583333432674408,1.0,1.7289456129074097,0.0,0.0308863390237092,5.043188095092773,0.0,0.1444302350282669,0.3003287315368652,0.0,0.0,5.0,25.0,1.0,1.0,0.0,0.2482491284608841,-6.040836811065674
LOUPRKONTZGTKE-WZBLMQSHSA-O,LOUPRKONTZGTKE,C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,geom_drugs,True,batch2,-6.040836811065674,0.2543685138225555,4.144610404968262,5.178689956665039,2.0781731605529785,1.1219497919082642,1.0,1.0,0.4583333432674408,1.0,1.7289456129074097,0.0,0.0308863390237092,5.043188095092773,0.0,0.1444302350282669,0.3003287315368652,0.0,0.0,5.0,25.0,1.0,1.0,0.0,0.2482491284608841,-6.040836811065674
LOUPRKONTZGTKE-ZHEWUBEISA-O,LOUPRKONTZGTKE,C=C[C@@H]1C[NH+]2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,geom_drugs,True,batch2,-6.577240943908691,0.259199321269989,2.9357845783233643,3.633458614349365,1.8749481439590447,1.1227240562438965,1.0,1.0,0.625,2.0,1.9635316133499143,0.0,0.0638622194528579,2.677170991897583,0.1930208355188369,0.1367579698562622,0.2826032638549804,0.0,0.0,8.0,29.0,2.0,2.0,0.0,0.2559122741222381,-6.577240943908691
LOWAPHXTKWFKIU-UHFFFAOYSA-N,LOWAPHXTKWFKIU,Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)o1,geom_drugs,True,batch2,-4.874029159545898,0.2591757476329803,2.78480076789856,4.217312812805176,2.3701272010803223,1.0312258005142212,1.0,1.0,0.625,0.0,2.211409330368042,0.0,0.0132593475282192,4.622450351715088,0.2202285081148147,0.0439780764281749,0.3961404860019684,0.0,0.0,8.0,19.0,4.0,2.0,0.4928148090839386,0.1143815591931343,-4.874029159545898
LOZMAUVVWDBWMB-UHFFFAOYSA-N,LOZMAUVVWDBWMB,Cc1ccccc1-c1ccc(CN2CCN(C)C(CCO)C2)cc1,geom_drugs,True,batch2,-6.437554836273193,0.2682968080043793,0.678931713104248,1.977313756942749,3.329185724258423,1.175971269607544,1.0,1.0,0.5833333134651184,1.0,1.7895994186401367,0.0,0.0626024529337883,3.813998222351074,0.0,0.1375792473554611,0.3109460473060608,0.0,0.0,5.0,27.0,1.0,1.0,0.0,0.1011606380343437,-6.437554836273193
LOZNUSRYBQAASV-UHFFFAOYSA-N,LOZNUSRYBQAASV,Cc1c(Cl)cccc1NC(=S)N(CCN(C)C)C(C)c1ccco1,geom_drugs,True,batch2,-4.780912399291992,0.2427630573511123,4.14110279083252,4.662060260772705,1.835862755775452,1.201577067375183,1.0,0.8333140015602112,0.4583333432674408,1.0,2.050424098968506,0.0,0.0059971734881401,6.305332183837891,0.0,0.1336476951837539,1.0,0.0,0.0,7.0,14.0,1.0,1.0,0.0,0.1539948135614395,-4.780912399291992
LPDLXMOYYAIUBL-UHFFFAOYSA-N,LPDLXMOYYAIUBL,O=C(Nc1cc(Cl)cc(Cl)c1)C(NCCO)c1ccccc1,geom_drugs,True,batch2,-4.424569129943848,0.1478005200624466,6.360586643218994,6.811498165130615,0.6649057269096375,1.0348100662231443,0.5940556526184082,0.3988208770751953,0.2727272808551788,3.0,1.7889063358306885,0.0,0.0584255009889602,4.947112560272217,0.3060832321643829,0.1253178119659423,0.7031328082084656,0.0,0.0,0.0,7.0,2.0,2.0,0.0113333333283662,0.264160692691803,-4.424569129943848
LPFGWSRDJVSZKN-UHFFFAOYSA-O,LPFGWSRDJVSZKN,CCCC[NH2+]Cc1cc(Br)c(OCc2cccs2)c(OC)c1,geom_drugs,True,batch2,-5.144984245300293,0.2505046129226684,2.8681468963623047,4.177603244781494,2.7639877796173096,1.1332472562789917,1.0,1.0,0.6818181872367859,0.0,2.1690688133239746,0.0,0.0003205428947694,7.827818870544434,0.0,0.1355831623077392,0.2979686558246612,0.0,0.0,7.0,18.0,2.0,2.0,0.0,0.2265820354223251,-5.144984245300293
LPLHISIAAPYRSG-UHFFFAOYSA-N,LPLHISIAAPYRSG,CC(C)Oc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch2,-4.964224815368652,0.2525009512901306,0.3189326524734497,2.020890712738037,3.314295768737793,1.0440430641174316,1.0,1.0,0.6818181872367859,0.0,2.360098361968994,0.0,0.0,1.8569653034210205,0.1924731880426406,0.0,0.6720277070999146,0.0,0.0,4.0,19.0,2.0,2.0,0.0,0.1370699256658554,-4.964224815368652
LPOLGRFDIFKGEE-UHFFFAOYSA-N,LPOLGRFDIFKGEE,CCN1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,geom_drugs,True,batch2,-6.793926239013672,0.2605848312377929,1.7853800058364868,2.6786229610443115,3.102858066558838,1.0592401027679443,1.0,1.0,0.7272727489471436,0.0,2.2472705841064453,0.0,0.0194253847002983,4.917311668395996,0.0,0.0812083333730697,0.3150502443313598,0.0,0.0,11.0,26.0,5.0,1.0,0.0186111107468605,0.1031806766986846,-6.793926239013672
LPPWHJXJKQPRQL-UHFFFAOYSA-O,LPPWHJXJKQPRQL,CN(C)S(=O)(=O)c1ccc(C(=O)OC2CCC[NH+](C)C2)cc1,geom_drugs,True,batch2,-6.05778694152832,0.2701227366924286,1.2887641191482544,1.646308183670044,3.055246591567993,1.0658351182937622,1.0,1.0,0.6818181872367859,0.0,2.366695165634156,0.0,0.0411400832235813,3.5226385593414307,0.0,0.0844495221972465,0.6582280993461609,0.0,0.0,2.0,21.0,3.0,1.0,0.0676666647195816,0.1622502952814102,-6.05778694152832
LPWAULMQYSGMEX-UHFFFAOYSA-N,LPWAULMQYSGMEX,S=C(NC1CCCCC1)N1CCn2cccc2C1c1cccnc1,geom_drugs,True,batch2,-5.055981159210205,0.2502755224704742,4.171417713165283,4.26857852935791,0.9475753307342528,1.1444587707519531,1.0,1.0,0.5,0.0,2.299869537353516,0.0,0.0,3.723639249801636,0.3839103877544403,0.0,1.0,0.0,0.0,8.0,22.0,2.0,2.0,0.0,0.1735349595546722,-5.055981159210205
LPWFEDGLJDFTSH-MDWZMJQESA-N,LPWFEDGLJDFTSH,O=C1OC(/C(=C\Nc2cc(Cl)ccc2O)[N+](=O)[O-])c2ccccc21,geom_drugs,True,batch2,-5.0141119956970215,0.2495482414960861,4.431323051452637,4.027434349060059,0.3210761845111847,0.9882150292396544,0.9766618609428406,0.8333140015602112,0.4583333432674408,1.0,1.8248282670974727,0.0,0.0185773503035306,5.315023899078369,0.4598472416400909,0.0568419396877288,1.0,0.0,0.0,5.0,15.0,2.0,3.0,0.198571428656578,0.1023723483085632,-5.0141119956970215
LPXYGVAQIOTYKW-UHFFFAOYSA-N,LPXYGVAQIOTYKW,CN1/C(=C\C=[N+](C)c2ccccc2)C(C)(C)c2ccccc21,geom_drugs,True,batch2,-6.866662502288818,0.2518914341926574,1.7432111501693726,2.743414163589477,2.0007174015045166,1.0579785108566284,1.0,1.0,0.7272727489471436,0.0,2.2231900691986084,0.0,0.0,4.438287734985352,0.598925769329071,0.0,1.0,0.0,0.0,11.0,30.0,2.0,1.0,0.0,0.131694421172142,-6.866662502288818
LPYJMGCDGWUASB-UHFFFAOYSA-N,LPYJMGCDGWUASB,CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1OC,geom_drugs,True,batch2,-5.643252849578857,0.2508410215377807,3.609760046005249,4.403369426727295,2.0120441913604736,1.096200704574585,1.0,0.94516521692276,0.5416666865348816,0.0,2.219921588897705,0.0,0.0,3.485652208328247,0.3613934814929962,0.0,0.8214820623397827,0.0,0.0,6.0,18.0,3.0,3.0,0.0,0.2838556170463562,-5.643252849578857
LQATXTUALLIZHD-UHFFFAOYSA-N,LQATXTUALLIZHD,COc1ccc(NC2CCCN(C(=O)CCN3CCCO3)C2)cc1,geom_drugs,True,batch2,-5.252127170562744,0.240237295627594,4.286764144897461,5.33550500869751,2.790059328079224,1.15059494972229,1.0,0.8714034557342529,0.4583333432674408,1.0,1.841833472251892,0.0,0.0,7.932088851928711,0.059502575546503,0.0,0.1189369261264801,0.0,0.0,5.0,17.0,2.0,2.0,0.0,0.1428359895944595,-5.252127170562744
LQAVGONZGDEMMY-UHFFFAOYSA-N,LQAVGONZGDEMMY,NNC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch2,-7.3005757331848145,0.2612785398960113,0.4170048236846924,1.7440571784973145,3.369361162185669,0.9657061100006104,1.0,1.0,0.7272727489471436,1.0,1.9982434511184688,0.0,0.0245302319526672,1.2746121883392334,0.6921625137329102,0.0619722008705139,1.0,0.0,0.0,1.0,25.0,3.0,2.0,0.1207500025629997,0.1543806195259094,-7.3005757331848145
LQCBYQAQSZUBRW-UHFFFAOYSA-N,LQCBYQAQSZUBRW,COc1cccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1,geom_drugs,True,batch2,-5.45865535736084,0.3055711388587951,4.460869789123535,5.102152347564697,2.85806655883789,1.1465519666671753,1.0,1.0,0.5416666865348816,0.0,2.224600315093994,0.0,0.1229094788432121,2.632061004638672,0.691373348236084,0.1332313120365142,1.0,0.0,0.0,3.0,25.0,2.0,2.0,0.0,0.1209313571453094,-5.45865535736084
LQDXVMKNUWKNGU-UHFFFAOYSA-N,LQDXVMKNUWKNGU,COC(=O)c1ccccc1NC(=S)NC(=O)C1CCCCC1,geom_drugs,True,batch2,-5.0117926597595215,0.2429855614900589,3.6194489002227774,4.659826278686523,2.779872179031372,1.0355556011199951,1.0,0.8754721879959106,0.5454545617103577,1.0,2.054472208023072,0.0,7.400610047625378e-05,8.004922866821289,0.0,0.0475299842655658,0.1929360032081604,0.0,0.0,9.0,19.0,3.0,0.0,0.0742999985814094,0.3415432572364807,-5.0117926597595215
LQEYAKMZBSIHFM-FMIVXFBMSA-N,LQEYAKMZBSIHFM,CN1c2ccccc2C(=O)/C(=C\Nc2ncccn2)S1(=O)=O,geom_drugs,True,batch2,-4.710293769836426,0.2412535399198532,3.993711471557617,4.472021102905273,1.4734609127044678,0.92315411567688,0.8864452242851257,0.6201061010360718,0.5,0.0,2.170664072036743,0.0,0.0,6.538150310516357,0.127532348036766,0.0,0.3261022865772247,0.0,0.0,2.0,11.0,4.0,1.0,0.3072381019592285,0.2635727524757385,-4.710293769836426
LQGIQJACWAZACY-UHFFFAOYSA-N,LQGIQJACWAZACY,CCNC(=S)Nc1scc(-c2ccccc2)c1C(=O)OCC,geom_drugs,True,batch2,-3.908125162124634,0.2459886968135833,4.40741777420044,3.473384618759156,0.844386875629425,1.0457921028137207,0.9053905010223388,0.7935730814933777,0.5,0.0,2.181199550628662,0.0,0.0382781140506267,3.9032833576202393,0.5681586265563965,0.0433163493871688,0.5880622267723083,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.1873059868812561,-3.908125162124634
LQHKAFZIFFSDIR-UHFFFAOYSA-N,LQHKAFZIFFSDIR,CC(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccc(Cl)cc1,geom_drugs,True,batch2,-3.8362247943878174,0.2483737617731094,4.108105659484863,4.580358028411865,1.806312203407288,0.9981075525283812,0.9698625802993774,0.6979365348815918,0.5,0.0,2.1850600242614746,0.0,0.0,3.395950555801392,0.0,0.0,0.7138193249702454,0.0,0.0,9.0,14.0,4.0,1.0,0.2141111046075821,0.1091663315892219,-3.8362247943878174
LQJFOLOHSFCUQS-UHFFFAOYSA-N,LQJFOLOHSFCUQS,CCOc1ccc2nc(NC3=NC(C)(C)C=C(C)N3)nc(C)c2c1,geom_drugs,True,batch2,-5.451854228973389,0.2407316267490387,0.6827149987220764,2.185988187789917,3.2360684871673584,1.1024802923202517,1.0,0.9929835200309752,0.7083333134651184,1.0,1.8162708282470703,0.0,0.0,2.9251456260681152,0.0,0.0,0.8197444677352905,0.0,0.0,10.0,18.0,6.0,2.0,0.1905000060796737,0.2785746455192566,-5.451854228973389
LQJJUXXQTJGLEL-UHFFFAOYSA-N,LQJJUXXQTJGLEL,COc1cccc(CN2CCN(C(=O)c3cccs3)CC2)c1OC,geom_drugs,True,batch2,-6.065617084503174,0.2739578187465668,3.6559863090515137,4.31711483001709,2.057474136352539,1.1286882162094116,1.0,0.949233889579773,0.5416666865348816,0.0,2.3067169189453125,0.0,0.0523477979004383,4.645777702331543,0.3996909856796264,0.0882768630981445,1.0,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.1793118268251419,-6.065617084503174
LQJPHZXMKIKHNK-LDADJPATSA-N,LQJPHZXMKIKHNK,CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1,geom_drugs,True,batch2,-4.951826572418213,0.2518947422504425,4.927498817443848,4.160369873046875,0.1393608599901199,1.0578924417495728,1.0,1.0,0.5454545617103577,0.0,2.36661696434021,0.0,0.0,7.064026355743408,0.5845343470573425,0.0,0.7001256942749023,0.0,0.0,5.0,25.0,1.0,1.0,0.0,0.735977828502655,-4.951826572418213
LQJUGEARUBJRTE-UHFFFAOYSA-N,LQJUGEARUBJRTE,Cc1ccc(C)c(NNC(=O)C(=O)NNc2cc(C)ccc2C)c1,geom_drugs,True,batch2,-5.591243267059326,0.2494351714849472,2.7658138275146484,3.501631736755371,1.8361064195632928,1.1130895614624023,1.0,0.9711086750030518,0.625,1.0,1.9417176246643064,0.0,0.0196874197572469,4.078775405883789,0.0,0.0477600060403347,0.0303682088851928,0.0,0.0,11.0,19.0,5.0,0.0,0.309166669845581,0.2046176195144653,-5.591243267059326
LQJWEDDWWRQTQX-UHFFFAOYSA-N,LQJWEDDWWRQTQX,CCNC(=S)Nc1cccc(NC(=O)c2ccccc2O)c1,geom_drugs,True,batch2,-5.399877071380615,0.2353423684835434,1.8299602270126345,2.785550117492676,2.6067748069763184,1.0037562847137451,1.0,1.0,0.7727272510528564,2.0,1.9126927852630613,0.0,0.0,3.033480405807495,0.5479451417922974,0.0,0.2400026023387909,0.0,0.0,3.0,18.0,4.0,4.0,0.1785333305597305,0.3299192786216736,-5.399877071380615
LQLJKFQIQRAIOP-UHFFFAOYSA-N,LQLJKFQIQRAIOP,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,geom_drugs,True,batch2,-6.318877696990967,0.2752382457256317,3.962184190750122,3.106477975845337,1.4349318742752075,1.078566312789917,1.0,1.0,0.5416666865348816,1.0,1.6683512926101685,0.0,0.0755688101053237,4.911655902862549,0.8497782945632935,0.1571947038173675,0.901138722896576,2.0,1.0041172504425049,12.0,21.0,3.0,3.0,0.0,0.1454284340143203,-6.318877696990967
LQNKMSHVUMGDPS-UHFFFAOYSA-N,LQNKMSHVUMGDPS,CC(C)c1cccc(C(C)C)c1OCCCCN1CCCC1,geom_drugs,True,batch2,-5.2073283195495605,0.293191134929657,0.507773220539093,1.5639246702194214,3.295461654663086,1.1788100004196167,1.0,1.0,0.7727272510528564,0.0,2.1686837673187256,0.0,0.095720574259758,4.416937828063965,0.4762941896915436,0.1386104673147201,0.812008798122406,0.0,0.0,13.0,35.0,2.0,2.0,0.0,0.4439263343811035,-5.2073283195495605
LQVJZDWTGCAAAV-UHFFFAOYSA-N,LQVJZDWTGCAAAV,CCCc1[nH]nc2c1C(c1ccccc1OCC)C(C#N)=C(N)O2,geom_drugs,True,batch2,-3.019537925720215,0.1378191113471985,5.405757904052734,5.734648704528809,1.495025634765625,1.0785375833511353,0.5463443398475647,0.5463443398475647,0.25,0.0,2.178702116012573,0.0,0.0,7.749720096588135,0.1255353689193725,0.0,0.7890826463699341,0.0,0.0,2.0,10.0,0.0,3.0,0.0,0.1987356096506118,-3.019537925720215
LQXRRIYPKGOAKS-UHFFFAOYSA-O,LQXRRIYPKGOAKS,CCOc1ccc([NH2+]C2=NCC(=O)N2CCc2ccccc2)cc1,geom_drugs,True,batch2,-4.357357025146484,0.2657847702503204,2.960357666015625,4.206016540527344,2.1274185180664062,1.1025663614273071,1.0,1.0,0.6666666865348816,0.0,2.421008348464966,0.0,0.0334545820951461,4.353470802307129,0.4243609309196472,0.0466565079987049,0.5621770024299622,0.0,0.0,5.0,21.0,4.0,1.0,0.0,0.1683772504329681,-4.357357025146484
LRCGMNONHUFSSM-UHFFFAOYSA-N,LRCGMNONHUFSSM,COc1ccc(C2=NCN(c3ccc(C)cc3)C(=S)N2)cc1,geom_drugs,True,batch2,-6.3568315505981445,0.2453782111406326,1.9279353618621824,3.133785963058472,2.0196869373321533,1.0033835172653198,1.0,1.0,0.7272727489471436,1.0,1.945536971092224,0.0,0.0,2.362047910690308,0.0,0.0,0.8495948910713196,0.0,0.0,3.0,20.0,3.0,1.0,0.0,0.1307841837406158,-6.3568315505981445
LRDBXJXSQCFIQO-UHFFFAOYSA-N,LRDBXJXSQCFIQO,Cc1ccc(C2N(c3cccc(Cl)c3)C(=O)C3CCCN32)o1,geom_drugs,True,batch2,-4.250334739685059,0.2707057297229767,4.239636421203613,4.513723850250244,1.0500237941741943,0.9908244013786316,0.9765417575836182,0.7716982960700989,0.5,0.0,2.280299186706543,0.0,0.0441278405487537,4.6824564933776855,0.0,0.1528806239366531,1.0,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.1910589337348938,-4.250334739685059
LRFMDQXTUVCHCQ-UHFFFAOYSA-N,LRFMDQXTUVCHCQ,COc1ccc(CC(=O)O/N=C(\N)Cc2ccc(OC)cc2)cc1,geom_drugs,True,batch2,-5.146428108215332,0.2420247495174408,4.254549026489258,5.047039031982422,1.330183029174805,1.0904085636138916,1.0,0.8973469734191895,0.5416666865348816,1.0,1.808861255645752,0.0,0.0023774115834385,6.643341541290283,0.2170580923557281,0.0460700243711471,0.4811502695083618,1.0,0.3288554251194,8.0,18.0,4.0,3.0,0.2571111023426056,0.2955720424652099,-5.146428108215332
LRGBKQAXMKYMHJ-UHFFFAOYSA-N,LRGBKQAXMKYMHJ,S=C1NC(c2ccccc2)N2C(=S)NC(c3ccccc3)N12,geom_drugs,True,batch2,-4.9500274658203125,0.1958739459514618,5.303972244262695,5.704668045043945,0.7908337116241455,0.987354815006256,0.7949843406677246,0.6719930768013,0.409090906381607,1.0,1.873013257980347,0.0,0.0,5.102423191070557,0.5322423577308655,0.0,0.489428848028183,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.1341813504695892,-4.9500274658203125
LRHXUJPBTHCMTK-UHFFFAOYSA-N,LRHXUJPBTHCMTK,Cc1ccc2c(c1)[nH]c1c(=O)n(CCCN3CCOCC3)cnc12,geom_drugs,True,batch2,-7.347322463989258,0.3001892566680908,0.6680502891540527,1.748856544494629,3.01082706451416,1.080114722251892,1.0,1.0,0.7083333134651184,1.0,2.021835803985596,0.0,0.131104364991188,2.860098123550415,0.7980107069015503,0.1349463164806366,1.0,0.0,0.0,9.0,23.0,5.0,2.0,0.0437499992549419,0.1200470551848411,-7.347322463989258
LRJNRDVRFJJAKQ-UHFFFAOYSA-N,LRJNRDVRFJJAKQ,CN1CCN(S(=O)(=O)c2ccc(N(C)Cc3cccs3)nc2)CC1,geom_drugs,True,batch2,-4.543994903564453,0.2646079957485199,2.1570305824279785,1.6256489753723145,2.8216919898986816,1.1495914459228516,1.0,1.0,0.7083333134651184,0.0,2.27832555770874,0.0,0.0319217965006828,4.936934471130371,0.2268357276916504,0.1357305347919464,0.3917751610279083,0.0,0.0,8.0,21.0,6.0,2.0,0.0,0.1663451045751571,-4.543994903564453
LRKQBHOIUNSART-UHFFFAOYSA-N,LRKQBHOIUNSART,CCOC(=O)C1C(=O)NC(N2CCCCC2)=NC1c1ccccc1,geom_drugs,True,batch2,-3.564640760421753,0.2446086108684539,4.01367712020874,4.318532466888428,1.395459771156311,1.1025663614273071,1.0,0.9751774072647096,0.5,1.0,1.9866167306900024,0.0,0.0086186397820711,5.821670055389404,0.4436941742897033,0.0480487160384655,0.5984490513801575,0.0,0.0,6.0,21.0,3.0,2.0,0.0916666686534881,0.1541814506053924,-3.564640760421753
LRMOXDZWZFSOSA-UHFFFAOYSA-N,LRMOXDZWZFSOSA,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)s1,geom_drugs,True,batch2,-5.015803813934326,0.2535676062107086,1.7031867504119873,2.884039163589477,2.1911380290985107,1.025663137435913,1.0,1.0,0.7727272510528564,0.0,2.2045109272003174,0.0,0.0,5.243298053741455,0.2247553914785385,0.0,0.806783139705658,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.1597808450460434,-5.015803813934326
LRQARDBRBYBTLE-UHFFFAOYSA-N,LRQARDBRBYBTLE,CC1=C(C(=O)Nc2cccc(C)c2C)C(c2cccs2)NC(=S)N1,geom_drugs,True,batch2,-5.605491638183594,0.2404414266347885,3.840965986251831,4.106292247772217,1.5163785219192505,1.1246165037155151,1.0,0.9970521926879884,0.5,1.0,2.0536022186279297,0.0,0.0,3.963990688323975,0.3856484889984131,0.0,0.2984899580478668,0.0,0.0,12.0,20.0,2.0,3.0,0.0,0.1631334125995636,-5.605491638183594
LRSXGTIRCZSFBF-UHFFFAOYSA-N,LRSXGTIRCZSFBF,O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1,geom_drugs,True,batch2,-5.564126491546631,0.2565966248512268,2.180607318878174,1.5255699157714844,2.9843828678131104,0.9918279647827148,1.0,1.0,0.6818181872367859,0.0,2.1439743041992188,0.0,0.0,3.620224714279175,0.6172493696212769,0.0,0.2559064626693725,1.0,0.8441540002822876,8.0,22.0,3.0,2.0,0.0,0.1635178327560424,-5.564126491546631
LSDJYKNINCJROA-QPEQYQDCSA-N,LSDJYKNINCJROA,CN(C)CC/C=C1/c2ccccc2Sc2c(O)cc(Cl)cc21,geom_drugs,True,batch2,-4.807764530181885,0.2408315688371658,4.67600154876709,4.633952617645264,0.7472862005233765,1.052731156349182,0.9548940062522888,0.86733478307724,0.5,0.0,2.224302053451538,0.0,1.04934697446879e-05,9.128155708312988,0.0,0.137263610959053,0.1192662194371223,0.0,0.0,0.0,15.0,0.0,1.0,0.0,0.163685992360115,-4.807764530181885
LSEROQGCBKTCNC-UHFFFAOYSA-N,LSEROQGCBKTCNC,COc1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1OC,geom_drugs,True,batch2,-5.171557426452637,0.2426356673240661,4.552102565765381,4.5550713539123535,0.558962881565094,1.0413763523101809,1.0,0.8413913249969482,0.5,1.0,1.9727318286895752,0.0,0.0,5.495862483978272,0.1338317692279815,0.0,0.4772171378135681,0.0,0.0,4.0,14.0,2.0,4.0,0.2417777776718139,0.12809519469738,-5.171557426452637
LSEXBWUDHXGDAP-UHFFFAOYSA-N,LSEXBWUDHXGDAP,CCOc1ccc(C(=O)NC(=S)NCCCN2CCOCC2)cc1,geom_drugs,True,batch2,-4.831229209899902,0.2408579885959625,3.262424230575561,4.2232441902160645,2.5338733196258545,1.169347643852234,1.0,0.8195165395736694,0.5,1.0,1.9830081462860107,0.0,0.0015759876696392,7.049169063568115,0.0,0.1280031055212021,1.0,0.0,0.0,5.0,15.0,3.0,2.0,0.0235833339393138,0.0959447845816612,-4.831229209899902
LSGMUZJXGGSYAO-UHFFFAOYSA-O,LSGMUZJXGGSYAO,O=C(C1CCC[NH+](Cc2ccccc2[N+](=O)[O-])C1)N1CCCCC1,geom_drugs,True,batch2,-6.117229461669922,0.2672604620456695,3.1199698448181152,4.238943576812744,2.310791015625,1.1310107707977295,1.0,1.0,0.5833333134651184,0.0,2.274803638458252,0.0,0.0375122912228107,4.758077144622803,0.0,0.1376503854990005,0.9342254996299744,0.0,0.0,8.0,30.0,3.0,1.0,0.0657500028610229,0.1387960314750671,-6.117229461669922
LSHBAEJOXUKBDP-UHFFFAOYSA-N,LSHBAEJOXUKBDP,Cc1ccc(OCC(=O)O/N=C(\N)c2ccccn2)cc1C,geom_drugs,True,batch2,-4.721160411834717,0.2612433433532715,1.577921986579895,1.7648028135299685,2.5053629875183105,0.9825089573860168,1.0,0.8932783007621765,0.6363636255264282,0.0,2.316089391708374,0.0,0.0077763912267982,0.5910605788230896,0.9441843628883362,0.0426374785602092,1.0,0.0,0.0,5.0,16.0,4.0,3.0,0.297777771949768,0.1884462088346481,-4.721160411834717
LSJRRRNUMMUDPM-XSFVSMFZSA-O,LSJRRRNUMMUDPM,Clc1ccccc1/C=N/N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.843225955963135,0.3032877743244171,3.1418111324310303,1.7007020711898804,1.116075873374939,1.060387134552002,1.0,1.0,0.6818181872367859,0.0,2.2298474311828613,0.0,0.1144156977534294,3.8584072589874254,0.9275733232498168,0.1275123506784439,0.9292052984237672,1.0,0.740583598613739,7.0,22.0,3.0,1.0,0.0,0.1797620356082916,-5.843225955963135
LSJZUANNPWNIDE-UHFFFAOYSA-N,LSJZUANNPWNIDE,COc1ccc(CCNC(=S)Nc2cccc(C)c2C)cc1,geom_drugs,True,batch2,-5.402364730834961,0.2412804514169693,3.605475425720215,3.652302265167236,0.7970576286315918,1.0767598152160645,1.0,0.8973469734191895,0.5454545617103577,1.0,1.9006308317184448,0.0,0.0,4.473567485809326,0.1656975597143173,0.0,0.7915292978286743,0.0,0.0,11.0,18.0,2.0,2.0,0.0,0.1348695904016494,-5.402364730834961
LSLYOANBFKQKPT-UHFFFAOYSA-O,LSLYOANBFKQKPT,CC(Cc1ccc(O)cc1)[NH2+]CC(O)c1cc(O)cc(O)c1,geom_drugs,True,batch2,-7.911372184753418,0.2679143249988556,3.563146114349365,3.681074619293213,0.9620044231414796,1.031999945640564,1.0,1.0,0.5454545617103577,3.0,1.63079571723938,0.0,0.0994502156972885,3.398925542831421,0.6333317160606384,0.1004389449954032,1.0,2.0,1.1604093313217163,13.0,21.0,2.0,4.0,0.2502000033855438,0.1918238848447799,-7.911372184753418
LSLYTNAOMGBHIT-UHFFFAOYSA-N,LSLYTNAOMGBHIT,CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12,geom_drugs,True,batch2,-4.531331539154053,0.2758130431175232,4.612106800079346,3.9058430194854736,0.1983076632022857,1.034093141555786,1.0,0.9232904314994812,0.5,1.0,1.574901819229126,0.0,0.0728359296917915,3.627783298492432,0.5343192219734192,0.0762455463409423,1.0,0.0,0.0,6.0,19.0,2.0,3.0,0.0,0.1528600752353668,-4.531331539154053
LSMARVXLIZYPIP-UHFFFAOYSA-N,LSMARVXLIZYPIP,CN(CCc1ccccn1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,geom_drugs,True,batch2,-7.140829086303711,0.3071317672729492,1.791171669960022,0.9104790687561036,2.0304958820343018,1.0860788822174072,1.0,1.0,0.7083333134651184,0.0,2.25309681892395,0.0,0.1246284246444702,2.440923929214477,0.845760703086853,0.1439384520053863,1.0,1.0,0.7646210789680481,10.0,24.0,4.0,1.0,0.0,0.186288982629776,-7.140829086303711
LSMIXSYAXJNILX-DJKKODMXSA-N,LSMIXSYAXJNILX,C=CCNC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1,geom_drugs,True,batch2,-5.432157516479492,0.2429522573947906,1.937011361122132,2.448361158370972,3.3125438690185547,1.0355556011199951,1.0,1.0,0.6363636255264282,1.0,1.9388806819915767,0.0,0.0,5.552440166473389,0.0,0.0,0.5683599710464478,0.0,0.0,2.0,16.0,2.0,1.0,0.0,0.3228245079517364,-5.432157516479492
LSNYVGMRRIFSQQ-UHFFFAOYSA-N,LSNYVGMRRIFSQQ,COc1cccc2[nH]c3c(N4CCC(C)CC4)ncnc3c12,geom_drugs,True,batch2,-6.104014873504639,0.2472376525402069,4.022660732269287,4.5014848709106445,1.6840122938156128,0.9864659309387208,1.0,1.0,0.6363636255264282,1.0,1.8880616426467896,0.0,0.0,5.034225463867188,0.0,0.0,0.3042486906051636,0.0,0.0,8.0,22.0,4.0,2.0,0.0,0.1509385854005813,-6.104014873504639
LSPKTCDNEYNTJW-UHFFFAOYSA-N,LSPKTCDNEYNTJW,FC(F)(F)Oc1ccc(NC(=S)NCc2ccccc2)cc1,geom_drugs,True,batch2,-4.9162211418151855,0.265668123960495,2.1508147716522217,3.0776824951171875,2.160970449447632,0.9528602361679076,1.0,0.845880389213562,0.6818181872367859,0.0,2.102059125900269,0.0,0.0068817296996712,3.1079084873199463,0.5965675711631775,0.0068963356316089,0.700341522693634,0.0,0.0,8.0,15.0,3.0,3.0,0.0,0.193928524851799,-4.9162211418151855
LSQJOTMPWZJCFX-FYJGNVAPSA-N,LSQJOTMPWZJCFX,COCCNC(=S)N/N=C/c1c2ccccc2cc2ccccc12,geom_drugs,True,batch2,-3.914506435394287,0.2398324310779571,4.760598659515381,4.687642574310303,1.1425392627716064,1.0994408130645752,0.9561983346939088,0.5763565301895142,0.4166666567325592,0.0,2.2827608585357666,0.0,0.0,4.047629833221436,0.441629946231842,0.0,0.5802704095840454,0.0,0.0,8.0,13.0,4.0,2.0,0.0,0.1848013997077942,-3.914506435394287
LSSRUNFRSANWCV-UHFFFAOYSA-N,LSSRUNFRSANWCV,CCCc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,geom_drugs,True,batch2,-5.115003108978272,0.250442624092102,2.94395399093628,2.5874927043914795,2.227450370788574,1.1245018243789673,1.0,1.0,0.5416666865348816,0.0,2.2504961490631104,0.0,0.0,2.4930756092071533,0.7056372165679932,0.0,0.7219446897506714,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.1294095516204834,-5.115003108978272
LSTMQXHIFRUHAC-UHFFFAOYSA-N,LSTMQXHIFRUHAC,COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)c1,geom_drugs,True,batch2,-5.276153087615967,0.2479647397994995,4.17756462097168,4.452097415924072,1.0960650444030762,0.9809605479240416,1.0,0.9232904314994812,0.4583333432674408,1.0,2.078945636749268,0.0,3.25373221130576e-05,7.672886371612549,0.0,0.0096741514280438,0.7188788056373596,0.0,0.0,7.0,19.0,2.0,4.0,0.090999998152256,0.3022586703300476,-5.276153087615967
LSWZSXFGDDEGJK-UHFFFAOYSA-N,LSWZSXFGDDEGJK,CCCNC(=O)COC(=O)c1cccnc1Nc1ccccc1F,geom_drugs,True,batch2,-4.009281635284424,0.2627198696136474,3.012906551361084,4.017040729522705,2.463246583938598,1.0550251007080078,1.0,0.9970521926879884,0.5833333134651184,0.0,2.2393546104431152,0.0,0.0238036680966615,3.275846242904663,0.0,0.0476758517324924,0.7942598462104797,0.0,0.0,5.0,20.0,4.0,3.0,0.2257777750492096,0.1374792009592056,-4.009281635284424
LSYTXSVHHDVOFU-DJKKODMXSA-N,LSYTXSVHHDVOFU,O=C(O)c1ccc(N/N=C/c2ccc(C(F)(F)F)cc2)cc1,geom_drugs,True,batch2,-5.025291919708252,0.2709700465202331,1.6505008935928345,3.2861077785491943,2.672255277633667,0.9029390811920166,1.0,0.9439491033554076,0.5909090638160706,1.0,1.8150346279144287,0.0,0.0109959049150347,3.649986982345581,0.7289524674415588,0.0115668699145317,0.4437440037727356,0.0,0.0,5.0,17.0,2.0,0.0,0.0140833333134651,0.1638862341642379,-5.025291919708252
LSZBTTUUXXSZNE-LICLKQGHSA-N,LSZBTTUUXXSZNE,Cc1cccc(-n2c(O)c(/C=N/N3CCOCC3)c(=O)[nH]c2=S)c1,geom_drugs,True,batch2,-6.294246196746826,0.2414666563272476,1.4606889486312866,2.59628963470459,3.1641592979431152,1.0703082084655762,1.0,0.9192217588424684,0.7083333134651184,1.0,2.069117546081543,0.0,0.0,3.136112928390503,0.0,0.0,0.6425941586494446,0.0,0.0,2.0,17.0,6.0,2.0,0.3264285624027252,0.1524124592542648,-6.294246196746826
LTADXZKUHAHAGS-UHFFFAOYSA-N,LTADXZKUHAHAGS,CCC(C)c1ccc(NC(=O)NCCN2CCCCC2)cc1,geom_drugs,True,batch2,-5.2919230461120605,0.2538834810256958,2.524816036224365,2.971222162246704,3.3774969577789307,1.121376395225525,1.0,1.0,0.6363636255264282,1.0,1.9923665523529053,0.0,0.0297944713383913,4.362614631652832,0.2897840142250061,0.0835452377796173,0.3216884136199951,0.0,0.0,4.0,22.0,3.0,3.0,0.0,0.1425509303808212,-5.2919230461120605
LTBJLNLMZKOMEY-UHFFFAOYSA-N,LTBJLNLMZKOMEY,Nn1c(SCC(=O)N2CCCc3ccccc32)nncc1=O,geom_drugs,True,batch2,-4.773338317871094,0.2157482355833053,3.926369428634644,4.900689125061035,2.4750349521636963,0.9657061100006104,0.8620331287384033,0.4206956624984741,0.5,1.0,2.022970199584961,0.0,0.0,1.4701776504516602,0.5350053906440735,0.0,0.7356908321380615,0.0,0.0,2.0,7.0,5.0,0.0,0.4060714244842529,0.1639506965875625,-4.773338317871094
LTBKQXXYJUVLHQ-UHFFFAOYSA-N,LTBKQXXYJUVLHQ,CCC(CC)N1CCN(CCc2ccccc2)C(CCO)C1,geom_drugs,True,batch2,-5.817474842071533,0.2794466316699981,3.5180704593658447,2.459907531738281,1.3253706693649292,1.1657634973526,1.0,1.0,0.5,1.0,1.882869005203247,0.0,0.0872972011566162,3.946582317352295,0.9249199032783508,0.1003500670194625,1.0,0.0,0.0,7.0,21.0,1.0,1.0,0.0,0.1111154332756996,-5.817474842071533
LTDCUAMVUPUCAE-UHFFFAOYSA-O,LTDCUAMVUPUCAE,COc1ccc(C[NH2+]c2ccc(C)c(C)c2)c(OC)c1OC,geom_drugs,True,batch2,-5.878864765167236,0.241848811507225,3.380089044570923,3.863003492355346,1.4907644987106323,1.0590968132019043,1.0,1.0,0.5909090638160706,1.0,1.9466447830200195,0.0,0.0,6.077493667602539,0.4157022535800934,0.0,0.8178040385246277,0.0,0.0,6.0,25.0,1.0,2.0,0.0,0.154510349035263,-5.878864765167236
LTEVNLLSOUKNPE-UHFFFAOYSA-N,LTEVNLLSOUKNPE,CCN1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1,geom_drugs,True,batch2,-6.47775936126709,0.3074621558189392,1.3535643815994265,1.4063094854354858,3.230151653289795,1.051039457321167,1.0,1.0,0.7727272510528564,0.0,2.3526928424835205,0.0,0.1228580623865127,2.552186250686645,0.7836192846298218,0.136448249220848,1.0,0.0,0.0,7.0,26.0,1.0,1.0,0.0,0.111140102148056,-6.47775936126709
LTGJJOLOFIAMQW-UVTDQMKNSA-N,LTGJJOLOFIAMQW,O=C(O)c1ccc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)cc1,geom_drugs,True,batch2,-5.629953384399414,0.2423162311315536,0.3784898519515991,2.004046678543091,3.404170036315918,1.0479140281677246,1.0,0.9151530861854552,0.6666666865348816,1.0,1.8980927467346191,0.0,0.0,3.433403491973877,0.0,0.0,0.1393386125564575,0.0,0.0,5.0,14.0,3.0,2.0,0.096400000154972,0.275299072265625,-5.629953384399414
LTGXNARYWUHEEE-SDNWHVSQSA-N,LTGXNARYWUHEEE,Cc1ccsc1/C=C(\C#N)C(=O)NCCCN1CCOCC1,geom_drugs,True,batch2,-5.223694324493408,0.2528582513332367,1.0437581539154053,2.7678122520446777,2.7372865676879883,1.065405011177063,1.0,1.0,0.6363636255264282,0.0,2.209041118621826,0.0,0.0027425680309534,6.7522382736206055,0.0,0.1285915225744247,0.4231930077075958,0.0,0.0,6.0,22.0,3.0,1.0,0.0535999983549118,0.0937291830778122,-5.223694324493408
LTHOMLDLQXMSTF-UHFFFAOYSA-O,LTHOMLDLQXMSTF,COc1cccc(C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)c1,geom_drugs,True,batch2,-5.951461791992188,0.3088126480579376,1.9853544235229488,3.055433988571167,1.9769697189331048,1.1003583669662476,1.0,1.0,0.6666666865348816,0.0,2.256225109100342,0.0,0.1289902031421661,3.433614730834961,0.6173744201660156,0.1307622045278549,1.0,0.0,0.0,9.0,26.0,4.0,3.0,0.0,0.1308914572000503,-5.951461791992188
LTHRDWZFYIVADH-UHFFFAOYSA-N,LTHRDWZFYIVADH,CN1CCN(C(=O)c2cccn(Cc3cccc(Cl)c3)c2=O)CC1,geom_drugs,True,batch2,-6.302637577056885,0.3006090521812439,1.7373610734939575,1.7024867534637451,2.28914475440979,1.1093907356262207,1.0,1.0,0.75,0.0,2.2471022605896,0.0,0.111072689294815,4.1721625328063965,0.5186245441436768,0.1406760811805725,1.0,0.0,0.0,7.0,26.0,5.0,3.0,0.0,0.1456176340579986,-6.302637577056885
LTLJSCLASHJQEJ-UHFFFAOYSA-N,LTLJSCLASHJQEJ,O=C(O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1,geom_drugs,True,batch2,-3.726232767105103,0.2497672885656356,3.3163435459136963,4.18341588973999,3.392749547958374,0.9686021208763124,1.0,0.6938678622245789,0.5909090638160706,1.0,2.091789484024048,0.0,0.0,6.726272106170654,0.0576137900352478,0.0,0.6879866123199463,0.0,0.0,1.0,12.0,4.0,3.0,0.3479999899864197,0.4875862002372741,-3.726232767105103
LTMMZMCZQACHGJ-UHFFFAOYSA-O,LTMMZMCZQACHGJ,C[NH+](CCOc1ccccc1)CC(=O)Nc1cccc(Br)c1,geom_drugs,True,batch2,-5.526840686798096,0.2478699684143066,4.020417213439941,4.843945026397705,2.73880934715271,1.0666379928588867,1.0,1.0,0.5454545617103577,1.0,2.01145339012146,0.0,0.0139707326889038,5.687268733978272,0.2367942333221435,0.1312019973993301,0.2836896479129791,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.1613813191652298,-5.526840686798096
LTPFVDLZFHHLSK-UHFFFAOYSA-N,LTPFVDLZFHHLSK,N#CC1=C(N)OC2=C(CCc3ccccc32)C1c1ccccc1Cl,geom_drugs,True,batch2,-5.525370121002197,0.2422253042459488,4.398807525634766,3.8133044242858887,1.857727527618408,1.0499211549758911,1.0,0.94516521692276,0.4583333432674408,1.0,1.7394192218780518,0.0,0.0,4.83402156829834,0.5627484917640686,0.0,0.4312977492809295,0.0,0.0,5.0,18.0,1.0,2.0,0.0,0.161993458867073,-5.525370121002197
LTQJKHIHHJDLLD-UHFFFAOYSA-O,LTQJKHIHHJDLLD,CC1CC(C)C[NH+](CC(=O)Nc2ccc3c(c2)OCCO3)C1,geom_drugs,True,batch2,-5.694941997528076,0.2537431716918945,2.9185233116149902,1.93383538722992,2.1150410175323486,1.0518423318862915,1.0,0.9192217588424684,0.6363636255264282,1.0,1.991668701171875,0.0,0.0257820449769496,5.686869144439697,0.880520224571228,0.1210020706057548,0.4628270864486694,0.0,0.0,9.0,17.0,4.0,4.0,0.0,0.291250467300415,-5.694941997528076
LTTUBZGAAXCKRI-UHFFFAOYSA-N,LTTUBZGAAXCKRI,CCCOCC(O)CC(CC)C(=O)NNC(=S)Nc1ccccc1,geom_drugs,True,batch2,-4.449149131774902,0.2400564849376678,1.8570318222045896,2.920884847640991,3.153269529342652,1.2064229249954224,1.0,0.9670400023460388,0.6666666865348816,1.0,1.9941763877868648,0.0,0.0,3.598340511322021,0.390818178653717,0.0,0.3953507244586944,0.0,0.0,4.0,17.0,4.0,2.0,0.2513333261013031,0.1689402610063552,-4.449149131774902
LTXWDWPZWRRTLB-UHFFFAOYSA-N,LTXWDWPZWRRTLB,O=C(NNc1cccc(Cl)n1)c1ccccc1CC[N+](=O)[O-],geom_drugs,True,batch2,-5.45147180557251,0.2510936856269836,3.2979848384857178,3.91178035736084,1.756386399269104,0.9607455134391784,1.0,0.8714034557342529,0.6363636255264282,1.0,1.9548407793045044,0.0,0.0,3.36042594909668,0.0,0.0,0.4687252342700958,0.0,0.0,8.0,17.0,5.0,0.0,0.4423809647560119,0.4105656445026397,-5.45147180557251
LTYFHISWXIVMKT-UHFFFAOYSA-N,LTYFHISWXIVMKT,CC(C)OP(=O)(OC(C)C)C(Nc1ccccc1)c1cccnc1,geom_drugs,True,batch2,-4.211998462677002,0.2340046763420105,4.467325210571289,5.01256799697876,1.2726749181747437,1.179784893989563,0.9328991174697876,0.8454599976539612,0.4166666567325592,0.0,2.174194574356079,0.0,0.0014797941548749,6.25427770614624,0.2691293060779571,0.0304840300232172,0.9304386377334596,0.0,0.0,4.0,16.0,1.0,2.0,0.0015000000130385,0.1557708829641342,-4.211998462677002
LUAXUEONOWBTON-UHFFFAOYSA-N,LUAXUEONOWBTON,CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1,geom_drugs,True,batch2,-5.697468280792236,0.2409778386354446,0.4981681406497955,2.2361083030700684,3.080202341079712,1.0893189907073977,1.0,1.0,0.625,1.0,2.0696229934692383,0.0,0.0,4.31464147567749,0.3711040019989013,0.0,0.72288978099823,0.0,0.0,8.0,20.0,4.0,3.0,0.0,0.1321163922548294,-5.697468280792236
LUCANNOQYKZQNR-UHFFFAOYSA-N,LUCANNOQYKZQNR,Cc1cccc(NC(=S)NNC(=O)c2csc3c2CCC(C)C3)c1,geom_drugs,True,batch2,-4.707586765289307,0.2502520084381103,1.950750112533569,2.954937219619751,2.182058095932007,1.1481289863586426,1.0,0.8413913249969482,0.625,0.0,2.175097703933716,0.0,0.0,3.694746971130371,0.3982719779014587,0.0,0.5008993744850159,0.0,0.0,3.0,14.0,4.0,1.0,0.0,0.2263158410787582,-4.707586765289307
LUCCKCFGYZYUAN-UHFFFAOYSA-N,LUCCKCFGYZYUAN,OC(CNC1Cc2ccccc2C1)COc1ccc(F)cc1,geom_drugs,True,batch2,-6.265599727630615,0.2496708035469055,3.4366323947906494,4.073900699615479,3.098224878311157,1.0055627822875977,1.0,0.9480178356170654,0.5909090638160706,2.0,1.9108798503875728,0.0,0.0322204679250717,4.960509777069092,0.2924672961235046,0.1398538053035736,1.0,0.0,0.0,1.0,19.0,3.0,3.0,0.0,0.1662060916423797,-6.265599727630615
LUDCJZFHHCUOKD-UHFFFAOYSA-N,LUDCJZFHHCUOKD,CCOC(=O)c1ccccc1NC(=S)N1CC(C)CC(C)C1,geom_drugs,True,batch2,-3.743025779724121,0.1694523096084594,5.110651969909668,5.417068004608154,0.7531020045280457,1.088544845581055,0.7075452208518982,0.6201061010360718,0.3636363744735718,1.0,1.901741862297058,0.0,0.003492402145639,5.997162342071533,0.0,0.0493909157812595,0.4294366538524627,0.0,0.0,0.0,11.0,1.0,2.0,0.0,0.2445163875818252,-3.743025779724121
LUDFMDONZJCSHW-UHFFFAOYSA-N,LUDFMDONZJCSHW,COc1ccc(Br)cc1CNC(=O)c1ccc2c(c1)N(C)CCS2,geom_drugs,True,batch2,-6.045815467834473,0.2402734160423278,4.982672691345215,5.519964218139648,0.9654794931411744,1.1447741985321045,1.0,0.9711086750030518,0.5,1.0,1.9377270936965945,0.0,0.0,5.522381782531738,0.3138109445571899,0.0,0.705147922039032,0.0,0.0,4.0,19.0,1.0,2.0,0.0,0.1711871027946472,-6.045815467834473
LUFDVAVCYSBELF-UHFFFAOYSA-N,LUFDVAVCYSBELF,COc1ccc(NC(=S)Nc2ccc(OC(F)F)cc2)cn1,geom_drugs,True,batch2,-3.702144145965576,0.2645970284938812,3.5834405422210693,4.676397323608398,3.144646406173706,0.951684594154358,1.0,0.8211530447006226,0.5909090638160706,0.0,2.2801921367645264,0.0,0.0039824922569096,1.5610923767089844,0.884701669216156,0.0077944532968103,1.0,0.0,0.0,7.0,15.0,3.0,2.0,0.0,0.4111535847187042,-3.702144145965576
LUFQHHDIWUTTOJ-UHFFFAOYSA-N,LUFQHHDIWUTTOJ,Cc1c(C(=O)C(=O)N2CCN(C)CC2)c2ccccc2n1C,geom_drugs,True,batch2,-5.190133571624756,0.3137533366680145,1.7015199661254885,3.018947124481201,2.7942216396331787,1.0171756744384766,1.0,1.0,0.8181818127632141,0.0,2.1945669651031494,0.0,0.1323800832033157,2.8014841079711914,0.8396188616752625,0.1377417892217636,1.0,0.0,0.0,9.0,27.0,5.0,3.0,0.0,0.185899332165718,-5.190133571624756
LUHHSDDWZHYGPI-UHFFFAOYSA-N,LUHHSDDWZHYGPI,CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)N(CC)CC,geom_drugs,True,batch2,-3.299680233001709,0.2400519102811813,5.400546550750732,5.515303611755371,1.0237199068069458,1.1753405332565308,0.9491869807243348,0.8932783007621765,0.4583333432674408,0.0,2.128121852874756,0.0,0.0058386735618114,5.552989959716797,0.1459572911262512,0.046608880162239,0.7189568281173706,0.0,0.0,2.0,16.0,1.0,0.0,0.0,1.0,-3.299680233001709
LUINACVPCULOHO-UHFFFAOYSA-N,LUINACVPCULOHO,COc1ccc(C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-],geom_drugs,True,batch2,-5.3632988929748535,0.2508659958839416,4.385988712310791,5.117446899414063,3.1962335109710693,0.9926595091819764,0.9749765992164612,0.7457547783851624,0.5454545617103577,1.0,1.955672264099121,0.0,0.0236003752797842,2.6398208141326904,0.0,0.0510527789592742,0.529353678226471,0.0,0.0,2.0,14.0,4.0,2.0,0.2828333377838135,0.0817063376307487,-5.3632988929748535
LULPXNLMGSBWQQ-UHFFFAOYSA-O,LULPXNLMGSBWQQ,CC(=O)c1cc2c(cc1NC(=O)C[NH+]1CCCCC1C)OCO2,geom_drugs,True,batch2,-5.643447399139404,0.2400764375925064,4.250892162322998,4.264936447143555,0.5915011763572693,1.058666706085205,1.0,0.7676295638084412,0.5652173757553101,2.0,1.7945364713668823,0.0,0.0182474199682474,5.585901260375977,0.4945087730884552,0.0757285207509994,1.0,0.0,0.0,5.0,13.0,4.0,4.0,0.1007777750492096,0.1626906394958496,-5.643447399139404
LULYIBTXNBZBRX-ACCUITESSA-N,LULYIBTXNBZBRX,CN(C)/C=C/C(=O)c1ccc(OCCN(C)c2ccccn2)cc1,geom_drugs,True,batch2,-4.9363532066345215,0.3081998527050018,1.0128905773162842,1.5974606275558472,3.088791608810425,1.132960557937622,1.0,1.0,0.625,0.0,2.2157368659973145,0.0,0.1285267323255539,3.457144260406494,0.9276036024093628,0.1306690424680709,1.0,1.0,0.8467829823493958,10.0,25.0,3.0,1.0,0.0,0.1918428689241409,-4.9363532066345215
LUMLOKXMIIUACQ-UHFFFAOYSA-N,LUMLOKXMIIUACQ,CCCN1CCC(=O)N(CCSc2ccc(NC(C)=O)cc2)CC1,geom_drugs,True,batch2,-6.2815022468566895,0.2597646713256836,0.2593810558319092,1.9464482069015503,3.379822015762329,1.200487494468689,1.0,1.0,0.75,0.0,2.187755823135376,0.0,0.0215520821511745,5.8594584465026855,0.2938013672828674,0.126299038529396,0.3707442879676819,1.0,0.4695571064949035,9.0,26.0,4.0,2.0,0.0,0.1618584990501403,-6.2815022468566895
LUMWIKURSWMBBN-UHFFFAOYSA-N,LUMWIKURSWMBBN,COCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1ccco1,geom_drugs,True,batch2,-4.315228462219238,0.2503003776073456,4.407828330993652,4.460315227508545,1.3119477033615112,1.1408745050430298,1.0,0.8973469734191895,0.52173912525177,0.0,2.190609931945801,0.0,0.0,4.609827995300293,0.4249434471130371,0.0,1.0,0.0,0.0,10.0,17.0,2.0,3.0,0.0,0.3189291954040527,-4.315228462219238
LUMXUOAJHAEEOY-UHFFFAOYSA-N,LUMXUOAJHAEEOY,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1,geom_drugs,True,batch2,-6.155293941497803,0.2408273071050644,3.4898836612701416,3.729001760482788,1.789659857749939,1.0969462394714355,1.0,1.0,0.6086956262588501,1.0,2.0197811126708984,0.0,0.0,2.405482769012451,0.0,0.0,0.4788683354854584,0.0,0.0,5.0,25.0,4.0,3.0,0.0,0.1779854595661163,-6.155293941497803
LUNKHULIQKIEID-XMHGGMMESA-N,LUNKHULIQKIEID,CN(C)CCCN(CCCNC(=O)/C=N/O)Cc1ccccc1,geom_drugs,True,batch2,-4.391629219055176,0.2802812755107879,3.702491998672485,4.742774963378906,1.882168889045716,1.1618924140930176,0.8889956474304199,0.6022999882698059,0.3913043439388275,1.0,1.7818388938903809,0.0,0.1507842093706131,3.249631404876709,0.0,0.1508770883083343,1.0,1.0,0.8907034993171692,4.0,14.0,4.0,3.0,0.0907777771353721,0.1577142626047134,-4.391629219055176
LURCYJYDIPFUQL-RGVLZGJSSA-N,LURCYJYDIPFUQL,S=C(NCCc1ccccc1)N/N=C/c1c(Cl)cccc1Cl,geom_drugs,True,batch2,-5.992557048797607,0.2518705725669861,3.4555368423461914,4.594245433807373,3.086242198944092,1.0585232973098757,1.0,0.8689863085746765,0.5909090638160706,0.0,2.225575685501098,0.0,0.0,4.715754508972168,0.2432341128587722,0.0,0.527696430683136,0.0,0.0,1.0,13.0,2.0,0.0,0.0,0.1671305149793625,-5.992557048797607
LURQPROMVJIBBE-UHFFFAOYSA-N,LURQPROMVJIBBE,CC(C)c1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1,geom_drugs,True,batch2,-6.336806774139404,0.2601023316383362,0.7352046370506287,2.3766636848449707,3.2197651863098145,0.9665376543998718,1.0,1.0,0.7727272510528564,0.0,2.327749967575073,0.0,0.0,3.3984463214874268,0.4052086174488067,0.0,0.8783965110778809,0.0,0.0,6.0,20.0,4.0,1.0,0.3607777655124664,0.2932814061641693,-6.336806774139404
LUTVJJLASVXKQL-UHFFFAOYSA-N,LUTVJJLASVXKQL,O=C(CN1CCN(c2ccccc2F)CC1)Nc1cccnc1Cl,geom_drugs,True,batch2,-7.4479079246521,0.2802066206932068,3.4510343074798584,2.38893461227417,0.5799676775932312,1.0779354572296145,1.0,1.0,0.5833333134651184,1.0,1.8514012098312376,0.0,0.0865727290511131,2.842458486557007,0.7223503589630127,0.0893841907382011,1.0,1.0,0.74088054895401,9.0,24.0,2.0,2.0,0.0,0.1770444810390472,-7.4479079246521
LUUZEOJMIHNBFS-UHFFFAOYSA-O,LUUZEOJMIHNBFS,Cc1ccc2c(c1)c1c(n2CC(O)C[NH2+]C(C)(C)C)CCCC1,geom_drugs,True,batch2,-5.314273357391357,0.2173857539892196,4.785289764404297,5.679121494293213,2.406700849533081,1.1668243408203125,0.9069556593894958,0.8454599976539612,0.4347825944423675,1.0,1.6380034685134888,0.0,0.0010850147809833,7.15749979019165,0.0801548585295677,0.1088740304112434,1.0,0.0,0.0,4.0,16.0,1.0,0.0,0.0,0.1867927312850952,-5.314273357391357
LUVCAYQYPBEADW-UHFFFAOYSA-N,LUVCAYQYPBEADW,Cc1ccc(Nc2nc(N)nc(CN3CCC(C)CC3)n2)c(C)c1,geom_drugs,True,batch2,-6.193746566772461,0.2420058846473693,2.749537944793701,3.755902051925659,2.9409003257751465,1.140186429023743,1.0,1.0,0.7083333134651184,1.0,1.932059407234192,0.0,0.0037788595072925,6.610560894012451,0.2381084710359573,0.1384557485580444,1.0,0.0,0.0,8.0,22.0,5.0,2.0,0.277222216129303,0.1750432103872299,-6.193746566772461
LUWIPHNURGMMLT-UHFFFAOYSA-N,LUWIPHNURGMMLT,COc1ccc(CCNC(=O)CN2CCC(C(N)=O)CC2)cc1,geom_drugs,True,batch2,-6.442461967468262,0.2763141393661499,1.1038187742233276,2.3550493717193604,3.149097681045532,1.1031397581100464,1.0,1.0,0.695652186870575,1.0,1.814961075782776,0.0,0.0790960714221,4.516692638397217,0.4703271687030792,0.1220075860619545,1.0,0.0,0.0,4.0,26.0,3.0,2.0,0.2055000066757202,0.440273642539978,-6.442461967468262
LUXHROLGPZZXIX-UHFFFAOYSA-N,LUXHROLGPZZXIX,N#Cc1cc(C#N)c(N2CCN(c3cccc(Cl)n3)CC2)nc1N,geom_drugs,True,batch2,-7.485347270965576,0.2525193989276886,0.1197110787034034,1.7819159030914309,3.3351709842681885,1.0436702966690063,1.0,1.0,0.75,0.0,2.25441837310791,0.0,0.0,6.667774677276611,0.222003549337387,0.0,0.5120056867599487,0.0,0.0,4.0,23.0,5.0,3.0,0.5459523797035217,0.1737529039382934,-7.485347270965576
LVASCWIMLIKXLA-CABCVRRESA-N,LVASCWIMLIKXLA,O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,geom_drugs,True,batch2,-7.689101219177246,0.2345157414674759,0.8320319652557373,2.44851016998291,3.2703604698181152,1.1076128482818604,1.0,1.0,0.7083333134651184,2.0,1.9522730112075808,0.0,0.0085860919207334,6.138843536376953,0.0,0.1487833708524704,0.5820614099502563,0.0,0.0,2.0,21.0,4.0,1.0,0.2691110968589782,0.2677107155323028,-7.689101219177246
LVDVVBGFVFGWHY-UHFFFAOYSA-N,LVDVVBGFVFGWHY,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1,geom_drugs,True,batch2,-4.671916961669922,0.2648877203464508,3.945340156555176,4.861261367797852,2.0963380336761475,1.0914409160614014,1.0,0.8714034557342529,0.5652173757553101,0.0,2.134530782699585,0.0,0.03100904263556,4.555521965026856,0.5002619028091431,0.0490891858935356,0.8421033024787903,0.0,0.0,8.0,17.0,4.0,4.0,0.0003333333297632,0.1855930387973785,-4.671916961669922
LVEFSULZQJUCEF-UHFFFAOYSA-N,LVEFSULZQJUCEF,S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCCC1,geom_drugs,True,batch2,-5.482497215270996,0.2302041798830032,1.8297436237335205,2.523568630218506,3.2126803398132324,1.1567025184631348,1.0,0.9410965442657472,0.5833333134651184,2.0,2.0773987770080566,0.0,0.0,4.445743083953857,0.3226079940795898,0.0,1.0,0.0,0.0,4.0,16.0,2.0,3.0,0.0,0.1598416715860366,-5.482497215270996
LVGGFOXOVWQYJG-UHFFFAOYSA-N,LVGGFOXOVWQYJG,O=C(c1ccc(F)cc1)C1CCN(C(=S)NCC2CCCO2)CC1,geom_drugs,True,batch2,-6.175776958465576,0.2403336465358734,1.9863735437393188,2.085040807723999,2.432651996612549,1.1364874839782717,1.0,1.0,0.7083333134651184,1.0,2.027132034301758,0.0,0.0,3.400409698486328,0.7046768069267273,0.0,0.3076077699661255,0.0,0.0,10.0,25.0,3.0,2.0,0.0,0.1696500480175018,-6.175776958465576
LVGPCKYLFFFSIU-UHFFFAOYSA-O,LVGPCKYLFFFSIU,COc1cccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)c1,geom_drugs,True,batch2,-6.219621181488037,0.2556504309177398,1.823945999145508,3.041331052780152,2.8580162525177,1.077419400215149,1.0,1.0,0.6818181872367859,0.0,2.26775860786438,0.0,0.0097506130114197,5.701778888702393,0.1312152594327926,0.093242309987545,0.2318899631500244,0.0,0.0,5.0,24.0,4.0,2.0,0.0,0.1715796887874603,-6.219621181488037
LVHTUQSUYMWMGX-UHFFFAOYSA-O,LVHTUQSUYMWMGX,CC(=O)OC1(Cc2ccccc2)C[NH+]2CCC1c1ccccc12,geom_drugs,True,batch2,-5.44235897064209,0.2656495273113251,2.526066780090332,3.570034980773926,2.187612771987915,1.0562866926193235,1.0,1.0,0.739130437374115,0.0,2.1530261039733887,0.0,0.0304265785962343,4.402691841125488,0.0,0.0873637571930885,0.498177707195282,0.0,0.0,12.0,28.0,3.0,1.0,0.0,0.4632606506347656,-5.44235897064209
LVKJCTLMQYHIII-UHFFFAOYSA-N,LVKJCTLMQYHIII,NS(=O)(=O)c1ccc(NC(=S)N2CCc3ccccc32)cc1,geom_drugs,True,batch2,-5.689833164215088,0.2361242473125457,2.585562467575073,3.472736120223999,3.2042744159698486,0.9960716962814332,1.0,0.6460495591163635,0.5909090638160706,2.0,1.982768058776856,0.0,0.0,2.470945119857788,0.6587444543838501,0.0,0.5513007044792175,0.0,0.0,5.0,12.0,4.0,1.0,0.2057333290576934,0.3509351909160614,-5.689833164215088
LVKPSJYPXBVNCF-UHFFFAOYSA-N,LVKPSJYPXBVNCF,CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(N)ccc21,geom_drugs,True,batch2,-4.805124282836914,0.2290240675210952,4.307377338409424,3.427815198898315,2.13116717338562,1.0097490549087524,0.9369208812713624,0.7676295638084412,0.47826087474823,1.0,1.983837366104126,0.0,0.0,3.59947156906128,0.743830680847168,0.0,0.7613417506217957,0.0,0.0,6.0,13.0,2.0,4.0,0.2285999953746795,0.1476547867059707,-4.805124282836914
LVLWIIQGCKVQCF-UHFFFAOYSA-N,LVLWIIQGCKVQCF,Nc1cccc2c1C(=O)N(C(=O)c1cc(Br)ccc1Cl)C2=O,geom_drugs,True,batch2,-5.620968341827393,0.2656016945838928,1.7634646892547607,3.1483402252197266,2.454754590988159,0.9388100504875184,1.0,1.0,0.7727272510528564,0.0,2.1170687675476074,0.0,0.0,4.085110664367676,0.3433936834335327,0.0,0.6617923974990845,0.0,0.0,6.0,16.0,4.0,0.0,0.2729333341121673,0.5642321705818176,-5.620968341827393
LVNZMKRPSOCWKE-UHFFFAOYSA-O,LVNZMKRPSOCWKE,COCCOCC(O)CN1CC[NH+](c2ccc(C)cc2)CC1,geom_drugs,True,batch2,-6.170633316040039,0.2844296395778656,2.085800647735596,3.6762890815734863,2.6525871753692627,1.1182795763015747,1.0,1.0,0.6818181872367859,1.0,2.0995540618896484,0.0,0.0975963845849037,2.478166580200196,0.756803572177887,0.1111745312809944,1.0,0.0,0.0,8.0,28.0,2.0,3.0,0.0,0.1892847269773483,-6.170633316040039
LVOGOCJFCUYRJW-UHFFFAOYSA-N,LVOGOCJFCUYRJW,CCN(CC)C(=O)CSc1nnc(-c2ccc(F)cc2)n1N,geom_drugs,True,batch2,-6.227546215057373,0.2440920025110244,2.10274624824524,1.4706345796585083,2.1248159408569336,1.0183511972427368,1.0,0.9232904314994812,0.7272727489471436,1.0,2.032752990722656,0.0,0.0,2.339362621307373,0.0616193078458309,0.0,0.6381573677062988,0.0,0.0,4.0,19.0,6.0,2.0,0.2840000092983246,0.4896055161952972,-6.227546215057373
LVQRDBUVPTWWCF-LICLKQGHSA-N,LVQRDBUVPTWWCF,O=C(CNc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-5.900666236877441,0.2433715462684631,1.5145379304885864,2.556691169738769,3.021385908126831,0.9489032030105592,1.0,0.8714034557342529,0.6818181872367859,2.0,1.841484427452088,0.0,0.0,2.37037205696106,0.7562921047210693,0.0,0.8072476387023926,0.0,0.0,2.0,17.0,6.0,0.0,0.5232856869697571,0.2557371258735657,-5.900666236877441
LVRAITWSCKVRDF-UHFFFAOYSA-N,LVRAITWSCKVRDF,Cc1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch2,-5.254075050354004,0.2202739864587783,3.887920618057251,3.70738673210144,1.272329807281494,1.1446881294250488,1.0,0.8454599976539612,0.5,3.0,1.740950107574463,0.0,0.0,6.529888153076172,0.3394547402858734,0.0,0.3038518726825714,0.0,0.0,6.0,16.0,2.0,4.0,0.0419999994337558,0.262968361377716,-5.254075050354004
LVRGXZZAWTVKTA-UHFFFAOYSA-N,LVRGXZZAWTVKTA,COc1ccc(NC(=O)CSc2nnc(C3CC3)n2N)cc1,geom_drugs,True,batch2,-5.678067684173584,0.2450525164604187,1.69332754611969,2.597337484359741,3.407923936843872,1.006853103637695,1.0,0.7198113203048706,0.6818181872367859,1.0,2.031745433807373,0.0,0.0,3.2158803939819336,0.0,0.0,0.6988221406936646,0.0,0.0,4.0,13.0,6.0,2.0,0.5008571147918701,0.2145856618881225,-5.678067684173584
LVRJAAYFABGRLJ-UHFFFAOYSA-N,LVRJAAYFABGRLJ,Cc1nc(/C(N)=N/OC(=O)c2ccc(Cl)cc2)c(C(F)(F)F)o1,geom_drugs,True,batch2,-4.826087474822998,0.278527170419693,2.7785511016845703,3.29726243019104,1.451565861701965,0.93677419424057,1.0,0.845880389213562,0.695652186870575,0.0,2.350088119506836,0.0,0.027647266164422,3.418036699295044,0.4550845921039581,0.0279778148978948,0.8467704057693481,0.0,0.0,5.0,15.0,5.0,3.0,0.4265277683734894,0.7434484362602234,-4.826087474822998
LVRJYOIKHPLLSZ-UHFFFAOYSA-N,LVRJYOIKHPLLSZ,O=CN(CCN(C=O)CN1CCCCC1)CN1CCCCC1,geom_drugs,True,batch2,-6.215662479400635,0.2804165482521057,0.9495646357536316,2.0330944061279297,3.4184703826904297,1.1229820251464844,1.0,1.0,0.7727272510528564,0.0,2.1553969383239746,0.0,0.0665733143687248,2.8122191429138184,0.0,0.1382473558187484,1.0,0.0,0.0,12.0,32.0,6.0,1.0,0.0,0.110693022608757,-6.215662479400635
LVSJROUQVIAFST-UHFFFAOYSA-O,LVSJROUQVIAFST,CC[NH+](CC)CCOc1nc(C)nc2c1oc1ccccc12,geom_drugs,True,batch2,-5.262624740600586,0.2786968052387237,3.0566203594207764,2.0038042068481445,2.2413721084594727,1.021534085273743,1.0,0.86733478307724,0.6363636255264282,1.0,1.9581711292266848,0.0,0.0774239972233772,4.4918131828308105,0.7918587923049927,0.1175063028931617,1.0,0.0,0.0,7.0,14.0,4.0,3.0,0.0,0.2242273837327957,-5.262624740600586
LVUNXLQSNWTIHG-UHFFFAOYSA-N,LVUNXLQSNWTIHG,Cc1ccc(C2CC3CCC(C2)N3Cc2ccccc2F)cc1,geom_drugs,True,batch2,-6.092433452606201,0.310635358095169,3.181169509887696,3.144380569458008,1.388443946838379,1.0837563276290894,1.0,1.0,0.6521739363670349,0.0,2.4532432556152344,0.0,0.1322945058345794,3.131153106689453,0.6875821352005005,0.1324513554573059,1.0,0.0,0.0,5.0,29.0,1.0,1.0,0.0,0.1453974097967147,-6.092433452606201
LVVVWJLQYOQHGY-UHFFFAOYSA-N,LVVVWJLQYOQHGY,Cc1ccc(/C(N)=N/OC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1,geom_drugs,True,batch2,-5.2687859535217285,0.2517389357089996,1.80702805519104,2.569199562072754,3.1406948566436768,1.0536774396896362,1.0,0.94516521692276,0.5833333134651184,1.0,1.9952300786972048,0.0,0.0215006452053785,2.59254002571106,0.0,0.0471569783985614,0.9566082954406738,0.0,0.0,2.0,18.0,4.0,0.0,0.4554285705089569,0.5971307754516602,-5.2687859535217285
LVWDGRHUAJXZKL-UDWIEESQSA-N,LVWDGRHUAJXZKL,C/C(=N\NC(=S)Nc1ccccc1)C1Cc2ccccc2C(=O)O1,geom_drugs,True,batch2,-6.547338008880615,0.2502232193946838,2.809462070465088,2.9952175617218018,1.1820217370986938,1.0772759914398191,1.0,1.0,0.625,1.0,1.9128044843673704,0.0,0.0199038181453943,1.4559276103973389,0.6170437335968018,0.0425788946449756,1.0,0.0,0.0,7.0,20.0,4.0,2.0,0.036266665905714,0.2035465389490127,-6.547338008880615
LVYDELZFKNPPPV-UHFFFAOYSA-N,LVYDELZFKNPPPV,Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1,geom_drugs,True,batch2,-4.664792537689209,0.2512315213680267,4.197229385375977,5.125751495361328,2.9133615493774414,1.0785949230194092,1.0,0.8454599976539612,0.5,0.0,2.136620044708252,0.0,0.0,3.3171491622924805,0.4567014873027801,0.0,1.0,0.0,0.0,5.0,15.0,3.0,2.0,0.1621666699647903,0.1419140100479126,-4.664792537689209
LVYXOTFOSSEBLW-UHFFFAOYSA-N,LVYXOTFOSSEBLW,CC(=O)c1ccc(N2CCN(C(=S)NCCCN(C)C)CC2)cc1,geom_drugs,True,batch2,-6.579548358917236,0.2402196824550628,1.7286972999572754,2.6700830459594727,3.184638977050781,1.2134480476379397,1.0,1.0,0.6666666865348816,1.0,2.0689680576324463,0.0,0.0003844301390927,7.76498556137085,0.0,0.1407417804002761,1.0,0.0,0.0,3.0,23.0,4.0,3.0,0.0,0.2194442749023437,-6.579548358917236
LWAKHHWPJTVHFQ-UHFFFAOYSA-N,LWAKHHWPJTVHFQ,COc1ccc(NC2CCCN(C(=O)CCn3cccn3)C2)cc1,geom_drugs,True,batch2,-5.235782146453857,0.2404933273792266,4.147419452667236,2.9665887355804443,0.1427824646234512,1.1198279857635498,1.0,0.8714034557342529,0.4583333432674408,1.0,2.0681369304656982,0.0,0.0,5.635232925415039,0.5632967948913574,0.0,0.696343719959259,0.0,0.0,12.0,17.0,2.0,3.0,0.0,0.147994115948677,-5.235782146453857
LWARZHCBOZLZEI-UHFFFAOYSA-N,LWARZHCBOZLZEI,CC1Cc2ccccc2N1CC(=O)Nc1ccc(S(N)(=O)=O)cc1,geom_drugs,True,batch2,-5.945767402648926,0.231170579791069,1.748119592666626,1.5963022708892822,2.679983377456665,1.0809749364852903,1.0,0.8932783007621765,0.6666666865348816,2.0,1.81661856174469,0.0,0.0,2.356097459793091,0.5115908980369568,0.0,0.6095747351646423,1.0,0.4681373238563537,11.0,15.0,5.0,2.0,0.4513888955116272,0.2640920877456665,-5.945767402648926
LWBZVRUFDRCWEP-UHFFFAOYSA-N,LWBZVRUFDRCWEP,CN1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1,geom_drugs,True,batch2,-6.331795692443848,0.273233562707901,1.3221030235290527,0.9862942099571228,2.546745777130127,1.0610466003417969,1.0,1.0,0.7272727489471436,0.0,2.2756712436676025,0.0,0.0476822443306446,1.983090043067932,0.1988245844841003,0.138092502951622,0.28729248046875,0.0,0.0,8.0,26.0,4.0,4.0,0.0,0.0789032131433487,-6.331795692443848
LWDQYUXLCIKSPU-IBGZPJMESA-N,LWDQYUXLCIKSPU,S=C1NC[C@H](Cc2cccc3ccccc23)N1CC1CCCCC1,geom_drugs,True,batch2,-6.599974155426025,0.2501382529735565,3.9086153507232666,4.51685094833374,1.3434361219406128,1.1722437143325806,1.0,1.0,0.5833333134651184,0.0,2.197166204452514,0.0,0.0,3.2024991512298584,0.0,0.0,0.6375771164894104,0.0,0.0,7.0,28.0,2.0,2.0,0.0,0.2234783321619033,-6.599974155426025
LWDTUJMKPIIVAQ-UHFFFAOYSA-N,LWDTUJMKPIIVAQ,OCCN(CC#CCn1c2ccccc2c2ccccc21)CCO,geom_drugs,True,batch2,-4.92572546005249,0.2405872344970703,3.7235028743743896,4.821686744689941,2.2408151626586914,1.112229347229004,1.0,1.0,0.5833333134651184,1.0,1.899781823158264,0.0,0.0,2.463383436203003,0.7543073296546936,0.0,1.0,1.0,0.9172467589378356,6.0,22.0,4.0,2.0,0.0,0.2749099731445312,-4.92572546005249
LWFKHQKALBEEOQ-UHFFFAOYSA-N,LWFKHQKALBEEOQ,N=C(N)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O,geom_drugs,True,batch2,-5.098339557647705,0.2666626572608948,3.91357946395874,4.331134796142578,1.31125807762146,1.114322543144226,1.0,0.949233889579773,0.5416666865348816,0.0,2.144951581954956,0.0,0.035784013569355,4.015718460083008,0.3797259032726288,0.0422603972256183,1.0,0.0,0.0,9.0,20.0,4.0,0.0,0.5152381062507629,0.3776544034481048,-5.098339557647705
LWHZXHXWPGGLJN-UHFFFAOYSA-N,LWHZXHXWPGGLJN,Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1C,geom_drugs,True,batch2,-5.162412643432617,0.2412992417812347,0.4904573261737823,1.7812048196792605,3.2221250534057617,1.0760717391967771,1.0,0.86733478307724,0.7272727489471436,1.0,1.7930094003677368,0.0,0.0,2.23183012008667,0.2044545114040374,0.0,0.3218529224395752,1.0,0.4071842432022095,8.0,14.0,4.0,1.0,0.0,0.1400339305400848,-5.162412643432617
LWICIUXSYAKXRD-UHFFFAOYSA-N,LWICIUXSYAKXRD,CCCOc1ccc(C(=O)CCNc2ccc(C)c(Cl)c2)cc1,geom_drugs,True,batch2,-4.72790002822876,0.2505343556404114,0.2657764852046966,1.659749984741211,3.393033266067505,1.1163583993911743,1.0,1.0,0.6521739363670349,0.0,2.326533317565918,0.0,0.0,1.0839389562606812,0.7862154841423035,0.0,0.963127076625824,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.1459656357765197,-4.72790002822876
LWIFXZQVDGGALR-UHFFFAOYSA-N,LWIFXZQVDGGALR,COCCCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,geom_drugs,True,batch2,-3.8372883796691895,0.2044788897037506,5.172547817230225,6.166855335235596,2.0724799633026123,1.0526164770126345,0.8809052109718323,0.676061749458313,0.3913043439388275,2.0,1.78591787815094,0.0,0.0047653098590672,6.322199821472168,0.3467674553394317,0.0545106269419193,0.109688401222229,0.0,0.0,4.0,14.0,3.0,3.0,0.3873000144958496,0.1467413455247879,-3.8372883796691895
LWJCPHYISVLVAT-UHFFFAOYSA-N,LWJCPHYISVLVAT,O=C(c1cccc(Cl)c1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-5.082028388977051,0.3014585375785827,2.443998336791992,3.45129132270813,2.8802497386932373,1.0100932121276855,1.0,1.0,0.6363636255264282,0.0,2.318476915359497,0.0,0.103765919804573,2.0474154949188232,0.5861233472824097,0.1446403712034225,0.5117712020874023,0.0,0.0,4.0,23.0,4.0,1.0,0.0,0.1625417917966842,-5.082028388977051
LWJFMESFTFRMBE-UHFFFAOYSA-N,LWJFMESFTFRMBE,O=C(COc1ccccc1)NC(=S)N1CCc2ccccc21,geom_drugs,True,batch2,-3.99802303314209,0.2567094266414642,2.632148265838623,3.1296727657318115,1.5851740837097168,0.9908530712127686,1.0,0.94516521692276,0.6363636255264282,0.0,2.295743465423584,0.0,0.0,3.3976778984069824,0.0,0.0,0.6866274476051331,0.0,0.0,4.0,18.0,4.0,1.0,0.0,0.1448884904384613,-3.99802303314209
LWJGQEMCXCVVPG-KRWDZBQOSA-N,LWJGQEMCXCVVPG,CC(C)C[C@@H](CN=[N+]=[N-])N1CCN(Cc2ccccc2)CCC1=O,geom_drugs,True,batch2,-5.1598968505859375,0.2742311060428619,3.927543878555298,3.975602149963379,0.8020796179771423,1.175827980041504,1.0,1.0,0.5,0.0,2.197872400283813,0.0,0.0535664856433868,3.885021686553955,0.0,0.1204680278897285,0.4614292681217193,0.0,0.0,7.0,23.0,2.0,2.0,0.0683888867497444,0.1382656693458557,-5.1598968505859375
LWLKKOVCOWEYDI-UHFFFAOYSA-N,LWLKKOVCOWEYDI,CC(C)(C)c1cc(CN(CCO)CCO)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch2,-4.903079032897949,0.2214596718549728,5.509382724761963,5.642189979553223,1.067050576210022,1.2144802808761597,0.9012617468833924,0.676061749458313,0.3913043439388275,2.0,1.5678329467773438,0.0,0.0357751995325088,4.643062114715576,0.0,0.120422825217247,0.0888848975300788,0.0,0.0,3.0,13.0,3.0,2.0,0.049125000834465,0.2584602832794189,-4.903079032897949
LWLSVCFJVFVSIP-UHFFFAOYSA-N,LWLSVCFJVFVSIP,CCn1c(O)c(C=NCCN2CCOCC2)c(=O)n(CC)c1=S,geom_drugs,True,batch2,-4.448415279388428,0.2505500316619873,3.325727701187134,3.8378307819366455,1.5968012809753418,1.1150968074798584,1.0,1.0,0.695652186870575,0.0,2.198728322982788,0.0,0.0,5.070060729980469,0.371753454208374,0.0,0.6327778697013855,0.0,0.0,10.0,23.0,6.0,2.0,0.1712857186794281,0.2228919565677642,-4.448415279388428
LWLUTXFFXVFYMD-UHFFFAOYSA-N,LWLUTXFFXVFYMD,Cc1ccccc1CN(C)C(C)C(=O)NCc1ccccc1,geom_drugs,True,batch2,-4.053544044494629,0.24126036465168,4.206732273101807,5.12341833114624,3.118792772293091,1.077505350112915,1.0,1.0,0.5454545617103577,1.0,1.8384276628494265,0.0,0.0,6.772287368774414,0.0174326840788126,0.0,0.3206856846809387,0.0,0.0,7.0,24.0,1.0,0.0,0.0,0.1624476015567779,-4.053544044494629
LWLWWVULVLBARG-UHFFFAOYSA-N,LWLWWVULVLBARG,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(Cl)cc1Cl,geom_drugs,True,batch2,-4.346502780914307,0.1456636190414428,5.4770588874816895,4.414000511169434,0.9446708559989928,1.059268832206726,0.6079601049423218,0.6079601049423218,0.3181818127632141,1.0,1.8111968040466309,0.0,0.0040694745257496,6.330721855163574,0.5341439843177795,0.0471752323210239,0.2590503692626953,1.0,0.9648808240890504,4.0,10.0,0.0,2.0,0.0,0.1970639824867248,-4.346502780914307
LWPXJPFOEPMIRG-UHFFFAOYSA-N,LWPXJPFOEPMIRG,OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1,geom_drugs,True,batch2,-4.722592353820801,0.2232947647571563,4.489663124084473,3.714872121810913,2.157238006591797,1.0350106954574585,0.927312195301056,0.8454599976539612,0.4545454680919647,2.0,1.8387237787246704,0.0,0.0188515167683362,6.093174934387207,0.4697953462600708,0.1528120636940002,1.0,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.0955200865864753,-4.722592353820801
LWQDKRRUELJQKU-UHFFFAOYSA-N,LWQDKRRUELJQKU,OC1(c2ccc(F)cc2)CN(c2ccccc2)C2=[N+]1CCS2,geom_drugs,True,batch2,-6.045827865600586,0.2312837243080139,4.578335762023926,4.325254440307617,0.4395971894264221,0.973677396774292,0.9069556593894958,0.8454599976539612,0.4545454680919647,1.0,1.8891632556915283,0.0,0.0123598342761397,5.029864311218262,0.2120339423418045,0.0570940636098384,0.4797732830047607,0.0,0.0,3.0,16.0,1.0,0.0,0.0,0.1465331465005874,-6.045827865600586
LWQIGAPFPHBXGY-UHFFFAOYSA-N,LWQIGAPFPHBXGY,COc1ccccc1NC(=S)NNC(=O)c1ccc(O)cc1,geom_drugs,True,batch2,-5.092781066894531,0.2481018453836441,1.489446997642517,2.6867101192474365,3.210357904434204,0.9798423051834106,1.0,0.7457547783851624,0.5909090638160706,1.0,2.004501342773437,0.0,0.0,5.571223258972168,0.4842830896377563,0.0,0.28101447224617,0.0,0.0,0.0,14.0,4.0,0.0,0.2513333261013031,0.2295019626617431,-5.092781066894531
LWQWUEGBUXNATO-UHFFFAOYSA-O,LWQWUEGBUXNATO,CN1CC[NH+](CC(O)Cn2c3ccccc3c3ccccc32)CC1,geom_drugs,True,batch2,-5.335132122039795,0.287689059972763,4.297125339508057,3.993337869644165,0.4661982357501983,1.1345375776290894,1.0,0.953302562236786,0.5,1.0,1.6493927240371704,0.0,0.1051990017294883,4.011662006378174,0.0,0.1240336075425148,0.503793478012085,1.0,0.2497860044240951,12.0,22.0,4.0,3.0,0.0,0.1988602429628372,-5.335132122039795
LWQZLAMXGZTLMM-UHFFFAOYSA-N,LWQZLAMXGZTLMM,O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch2,-5.58040189743042,0.2438353300094604,2.292471647262573,3.131683349609375,3.217158317565918,1.0218207836151123,1.0,1.0,0.6363636255264282,1.0,1.866226077079773,0.0,0.0,4.667250633239746,0.2418770492076873,0.0,0.4542964994907379,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.1292392164468765,-5.58040189743042
LWSCMNNJVIMFRK-UHFFFAOYSA-N,LWSCMNNJVIMFRK,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1sccc1C,geom_drugs,True,batch2,-3.946460962295532,0.2521313428878784,4.318478584289551,4.366357326507568,1.1472022533416748,1.0512688159942627,0.9572774171829224,0.8454599976539612,0.47826087474823,0.0,2.202508449554444,0.0,0.0236576199531555,4.873106002807617,0.6391834020614624,0.0476320646703243,0.8628239035606384,0.0,0.0,5.0,16.0,2.0,3.0,0.1241333335638046,0.1543923169374466,-3.946460962295532
LWTNLTMWHJQZKP-UHFFFAOYSA-N,LWTNLTMWHJQZKP,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccncc1,geom_drugs,True,batch2,-6.513801097869873,0.2703278064727783,1.113640308380127,2.70527720451355,2.6326255798339844,0.9169031977653505,1.0,1.0,0.8636363744735718,1.0,1.9676579236984253,0.0,0.0196870975196361,2.439314603805542,0.0,0.0455026775598526,0.6098728775978088,0.0,0.0,2.0,19.0,7.0,2.0,0.8853541612625122,0.2357730418443679,-6.513801097869873
LWUHBOOSZNTMQV-UHFFFAOYSA-N,LWUHBOOSZNTMQV,CCCCOc1ccc(C(=O)CCNC(C(=O)O)C(C)CC)cc1,geom_drugs,True,batch2,-4.429728031158447,0.2504862844944,3.1514482498168945,4.448079586029053,3.069969654083252,1.2096630334854126,1.0,1.0,0.5833333134651184,0.0,2.1672887802124023,0.0,0.0009656650363467,7.254253387451172,0.0,0.1176190748810768,0.6951204538345337,0.0,0.0,6.0,26.0,2.0,1.0,0.1041999980807304,0.1480454057455063,-4.429728031158447
LWULRPYIMPIYQD-UHFFFAOYSA-N,LWULRPYIMPIYQD,COc1ccc(NC(=S)NCCN2CCC(C)CC2)cc1Cl,geom_drugs,True,batch2,-4.83653450012207,0.3017896115779876,1.2025630474090576,0.9736403226852416,2.478006362915039,1.1193978786468506,1.0,1.0,0.7272727489471436,0.0,2.341047525405884,0.0,0.1139808148145675,3.151642322540283,0.4976237416267395,0.1140474677085876,1.0,0.0,0.0,7.0,26.0,3.0,3.0,0.0,0.2843659520149231,-4.83653450012207
LXBBJJVRKTVACG-UHFFFAOYSA-N,LXBBJJVRKTVACG,O=C(NCCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1,geom_drugs,True,batch2,-5.738890647888184,0.240462839603424,1.2391273975372314,1.5581787824630735,3.155466318130493,1.122580647468567,1.0,1.0,0.625,1.0,1.9847644567489624,0.0,0.0,1.8670337200164795,0.5706620812416077,0.0,0.4002679288387298,0.0,0.0,9.0,23.0,4.0,1.0,0.0,0.1811714023351669,-5.738890647888184
LXBHCGHRFHYMCH-UHFFFAOYSA-N,LXBHCGHRFHYMCH,CC1=CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1,geom_drugs,True,batch2,-7.051914691925049,0.2441978901624679,3.086933851242065,4.144670486450195,2.302840232849121,1.016974925994873,1.0,0.7198113203048706,0.625,1.0,1.806276559829712,0.0,0.0,2.7556777000427246,0.0,0.0,0.2715782225131988,0.0,0.0,4.0,13.0,7.0,1.0,0.3353333473205566,0.2463535964488983,-7.051914691925049
LXDNBRNGJNBVTQ-UHFFFAOYSA-N,LXDNBRNGJNBVTQ,COc1cccc(C(=O)O/N=C(\N)c2ccccn2)c1OC,geom_drugs,True,batch2,-5.590259552001953,0.2721100449562073,0.8167767524719238,1.3031437397003174,2.8622853755950928,0.953892469406128,1.0,0.9929835200309752,0.8181818127632141,0.0,2.139422416687012,0.0,0.0216463133692741,2.9924960136413574,0.0,0.0437611676752567,0.7281680703163147,0.0,0.0,2.0,18.0,7.0,4.0,0.6004999876022339,0.5943633317947388,-5.590259552001953
LXHMJWPLIBKDMA-UHFFFAOYSA-N,LXHMJWPLIBKDMA,O=C(Cn1c(NCCO)nc2ccccc21)NCC(F)(F)F,geom_drugs,True,batch2,-5.681099891662598,0.2368815690279007,4.119991302490234,4.0762152671813965,0.8140976428985596,0.9314695596694946,0.9684513211250304,0.8195165395736694,0.5,3.0,1.6899842023849487,0.0,0.016365485265851,4.661756992340088,0.5604628920555115,0.0279204063117504,1.0,0.0,0.0,5.0,15.0,2.0,1.0,0.1065555587410926,0.0870715603232383,-5.681099891662598
LXKYCQKMBZUNJK-UHFFFAOYSA-N,LXKYCQKMBZUNJK,COc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(OC)c1,geom_drugs,True,batch2,-5.692859172821045,0.2525813281536102,0.7478259801864624,2.4079062938690186,3.232915163040161,1.0424373149871826,1.0,1.0,0.8181818127632141,0.0,2.101154327392578,0.0,0.0,2.369746923446656,0.0,0.0,0.8499414920806885,0.0,0.0,8.0,21.0,4.0,4.0,0.0,0.2533288896083832,-5.692859172821045
LXMLOIRSOZXBQO-UHFFFAOYSA-N,LXMLOIRSOZXBQO,CN(CCOc1ccccc1)C(=S)Nc1ccc(OC(F)F)cc1,geom_drugs,True,batch2,-4.292886257171631,0.2426076531410217,3.918465614318848,4.371750354766846,2.291393280029297,1.0914695262908936,1.0,0.8211530447006226,0.5416666865348816,1.0,1.9778590202331543,0.0,0.0037213354371488,2.5449039936065674,0.3497772812843323,0.0041427933610975,0.8088626861572266,0.0,0.0,6.0,15.0,2.0,3.0,0.0,0.2130236178636551,-4.292886257171631
LXPYGAGTSLSHRA-UHFFFAOYSA-N,LXPYGAGTSLSHRA,C=CCn1c(O)c(C(C)=NCCCN2CCOCC2)c(=O)[nH]c1=O,geom_drugs,True,batch2,-6.477936744689941,0.2424814105033874,1.080126166343689,1.284717321395874,3.418025016784668,1.1177634000778198,1.0,0.9970521926879884,0.6666666865348816,2.0,1.946455955505371,0.0,0.0265867374837398,1.994627833366394,0.2614277005195617,0.0764617249369621,1.0,0.0,0.0,11.0,20.0,6.0,2.0,0.4990000128746032,0.1362601816654205,-6.477936744689941
LXTSJPKCJLEAOK-UHFFFAOYSA-N,LXTSJPKCJLEAOK,O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,geom_drugs,True,batch2,-5.090984344482422,0.2467261701822281,4.107213020324707,4.022754669189453,1.0696637630462646,0.990709662437439,1.0,0.8454599976539612,0.5909090638160706,1.0,1.8645095825195312,0.0,0.0,3.660383701324463,0.0,0.0,0.2872748076915741,0.0,0.0,5.0,15.0,3.0,0.0,0.0,0.8290432691574097,-5.090984344482422
LXUAVIPUGDDUJH-UHFFFAOYSA-N,LXUAVIPUGDDUJH,CCOC(=O)c1oc2nc(CC(C)C)c3c(c2c1N)CCC3,geom_drugs,True,batch2,-4.782224178314209,0.2628742158412933,3.4587416648864746,3.825325727462769,1.3109533786773682,1.02311110496521,1.0,0.7935730814933777,0.6363636255264282,0.0,2.2436835765838623,0.0,0.0202903971076011,2.4896132946014404,0.0,0.0460375435650348,0.4429091513156891,0.0,0.0,8.0,14.0,5.0,3.0,0.3058333396911621,0.1356021612882614,-4.782224178314209
LXVGVXNRKSJPEM-UHFFFAOYSA-N,LXVGVXNRKSJPEM,CC(C)C1C(=O)CC(c2ccccc2)NC1c1ccccc1,geom_drugs,True,batch2,-5.44384241104126,0.2949299812316894,4.279885768890381,4.104215621948242,0.5170445442199707,1.0541075468063354,1.0,0.9711086750030518,0.5,1.0,1.9430402517318728,0.0,0.1175203993916511,3.5220816135406494,0.5855993032455444,0.1206080541014671,1.0,0.0,0.0,7.0,19.0,1.0,1.0,0.0,0.0893556475639343,-5.44384241104126
LXVIRNFYZXYNHX-UHFFFAOYSA-N,LXVIRNFYZXYNHX,CCOC(=O)NC(Nc1ncccn1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch2,-3.66744065284729,0.2664295434951782,4.499711513519287,4.554121017456055,0.7350587844848633,0.8635699152946472,0.8865634799003601,0.5998677611351013,0.5,0.0,2.141530752182007,0.0,0.0046072299592196,5.027285575866699,0.1891887187957763,0.0212321653962135,0.8330292701721191,0.0,0.0,3.0,12.0,4.0,2.0,0.1793333292007446,0.4584350883960724,-3.66744065284729
LXXWKTMDVBORIZ-UHFFFAOYSA-O,LXXWKTMDVBORIZ,CN1CC[NH+](C2=Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1,geom_drugs,True,batch2,-4.670995235443115,0.2362774163484573,4.305998802185059,5.115487575531006,2.079077243804932,1.1177634000778198,0.9427480697631836,0.85518878698349,0.4583333432674408,0.0,2.3214457035064697,0.0,0.000162292344612,8.413947105407715,0.3563227951526642,0.1451771706342697,0.450808584690094,0.0,0.0,4.0,14.0,0.0,1.0,0.0,0.1707369834184646,-4.670995235443115
LXYNZMQDKYMLAO-ZRDIBKRKSA-N,LXYNZMQDKYMLAO,N#C/C(=C\Nc1ccc2c(c1)OCCO2)C(=O)NCc1ccco1,geom_drugs,True,batch2,-5.542634963989258,0.2441051006317138,4.263595581054688,4.027719974517822,1.477602481842041,1.018179178237915,1.0,0.8714034557342529,0.5,1.0,2.0285024642944336,0.0,0.0,6.407504558563232,0.4736650586128235,0.0,0.742058515548706,0.0,0.0,6.0,17.0,3.0,5.0,0.2608571350574493,0.2697338163852691,-5.542634963989258
LXZNLIFWDLPZFL-YRNVUSSQSA-N,LXZNLIFWDLPZFL,C/C(=C\c1ccco1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch2,-5.612607479095459,0.2410726100206375,3.6108202934265137,2.8176398277282715,2.4230852127075195,1.085046648979187,1.0,1.0,0.625,1.0,2.00964903831482,0.0,0.0,3.328591108322144,0.7524783611297607,0.0,0.7948944568634033,0.0,0.0,10.0,26.0,2.0,2.0,0.1949999928474426,0.25620037317276,-5.612607479095459
LYAYWBUMVXVDBT-UHFFFAOYSA-N,LYAYWBUMVXVDBT,CCN(CC)CCCNC(=O)CC1Oc2ccc(C)cc2NC1=O,geom_drugs,True,batch2,-6.029325485229492,0.2925058901309967,1.7683905363082886,2.8396096229553223,3.19478440284729,1.1644444465637207,1.0,0.949233889579773,0.625,1.0,1.7564746141433716,0.0,0.1163056269288063,2.67493748664856,0.911469578742981,0.1246044188737869,1.0,1.0,0.4029730558395386,7.0,20.0,6.0,3.0,0.1778333336114883,0.1601109951734542,-6.029325485229492
LYDAVIJQUKFNLJ-UHFFFAOYSA-N,LYDAVIJQUKFNLJ,CCCn1c(N)c(C(=O)CSc2nc(C)cs2)c(=O)[nH]c1=O,geom_drugs,True,batch2,-6.760646343231201,0.2373224347829818,1.65176260471344,3.022888898849488,2.8527514934539795,1.012759804725647,1.0,0.8154478669166565,0.8181818127632141,2.0,1.7587683200836182,0.0,0.0061895051039755,5.431365966796875,0.240239679813385,0.0429806858301162,0.7542926073074341,0.0,0.0,6.0,13.0,6.0,1.0,0.7262856960296631,0.3140747547149658,-6.760646343231201
LYDVKJBWLIXPBX-UHFFFAOYSA-N,LYDVKJBWLIXPBX,Cc1sc(NC(=O)c2ccccc2)c(C(=O)NCCN(C)C)c1C,geom_drugs,True,batch2,-4.961392402648926,0.1788212060928344,5.058649063110352,5.783724308013916,1.8980265855789185,1.1513118743896484,0.7893974184989929,0.6460495591163635,0.375,2.0,1.8889060020446773,0.0,0.0027526491321623,6.7664947509765625,0.2480581551790237,0.1323807388544082,1.0,0.0,0.0,3.0,12.0,2.0,1.0,0.0096000004559755,0.1985254287719726,-4.961392402648926
LYGAAHYMZHBKOM-UHFFFAOYSA-N,LYGAAHYMZHBKOM,Cc1ccc(OCCCCNC(C)c2ccccc2)c(C)c1,geom_drugs,True,batch2,-3.778191089630127,0.2513994872570038,2.918172597885132,3.6110141277313232,2.109933614730835,1.1136057376861572,1.0,1.0,0.6363636255264282,1.0,1.7427505254745483,0.0,0.0240675508975982,5.183679580688477,0.0,0.1287352591753006,1.0,0.0,0.0,6.0,28.0,2.0,2.0,0.0,0.1623927652835846,-3.778191089630127
LYJLSUIDABKXMN-UHFFFAOYSA-N,LYJLSUIDABKXMN,CCC(C)c1ccc(NC(=S)NCCn2cc(Br)cn2)cc1,geom_drugs,True,batch2,-5.540757179260254,0.2505992352962494,3.0247278213500977,3.578193426132202,1.3025784492492676,1.1113405227661133,1.0,1.0,0.6363636255264282,0.0,2.120104551315308,0.0,0.0,4.063416957855225,0.4290654361248016,0.0,0.5812216997146606,0.0,0.0,9.0,22.0,2.0,2.0,0.0,0.2092406749725341,-5.540757179260254
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MAVOZPJIXPYZGF-UHFFFAOYSA-N,MAVOZPJIXPYZGF,COc1ccc(CC2(CO)CCN(Cc3ccncc3)CC2)cc1,geom_drugs,True,batch2,-6.127803802490234,0.2562391459941864,3.525852918624878,4.360190391540527,3.1219167709350586,1.152258038520813,1.0,1.0,0.5833333134651184,1.0,1.8474804162979128,0.0,0.0355807617306709,5.565567493438721,0.0,0.144139677286148,0.3562133312225342,1.0,0.3033753633499145,6.0,27.0,1.0,2.0,0.0,0.1327545940876007,-6.127803802490234
MBCIKLANSDAENL-UHFFFAOYSA-N,MBCIKLANSDAENL,Cc1c(Cl)cccc1NC(=S)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.854833602905273,0.2674124240875244,4.411666870117188,3.666309595108032,0.6352722644805908,1.1690609455108645,1.0,1.0,0.5416666865348816,1.0,2.027012586593628,0.0,0.0605834238231182,4.036469459533691,0.0,0.1443280428647995,1.0,0.0,0.0,8.0,24.0,2.0,3.0,0.0,0.1477183550596237,-5.854833602905273
MBCWRIQQZQGSLH-UHFFFAOYSA-N,MBCWRIQQZQGSLH,O=C1CC(NCc2ccncc2)C(=O)N1c1ccc(Cl)cc1,geom_drugs,True,batch2,-7.161401271820068,0.2502734065055847,1.5024570226669312,1.6251654624938965,3.119804859161377,0.9655053615570068,1.0,1.0,0.6818181872367859,1.0,2.0541810989379883,0.0,0.0,1.696831464767456,0.4387940466403961,0.0,0.7515470385551453,1.0,0.9405269622802734,7.0,19.0,4.0,1.0,0.0306666661053895,0.2013987749814987,-7.161401271820068
MBCXFSWKYQOLQH-UHFFFAOYSA-N,MBCXFSWKYQOLQH,Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,-6.173838138580322,0.2418650984764099,1.0242568254470823,1.895851373672485,3.070892095565796,1.058666706085205,1.0,1.0,0.7916666865348816,1.0,2.068235397338867,0.0,0.0,1.7422425746917725,0.2973691523075104,0.0,0.8609986901283264,0.0,0.0,7.0,22.0,7.0,2.0,0.6757916808128357,0.3068481683731079,-6.173838138580322
MBFDHHKTIBKZNR-UHFFFAOYSA-O,MBFDHHKTIBKZNR,c1ccc(C(OCCN2CC[NH2+]CC2)c2ccccc2)cc1,geom_drugs,True,batch2,-4.592889785766602,0.1983730494976043,4.2573747634887695,5.048086643218994,1.662492752075195,1.0710824728012085,0.8276069760322571,0.7716982960700989,0.409090906381607,1.0,1.7801175117492676,0.0,6.26739056315273e-05,8.525392532348633,0.0,0.1503985822200775,1.0,0.0,0.0,5.0,15.0,1.0,1.0,0.0,0.1831581890583038,-4.592889785766602
MBGSMOUVBQVGNH-UHFFFAOYSA-N,MBGSMOUVBQVGNH,CC(NC(=O)Nc1ccccc1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch2,-4.6288371086120605,0.1940702646970749,5.152218818664551,5.087350845336914,0.4253391921520233,1.1418781280517578,0.7732296586036682,0.6241747736930847,0.3333333432674408,0.0,2.145143508911133,0.0,0.0010436385637149,6.677896976470947,0.157357707619667,0.0429399199783802,1.0,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.1713734418153762,-4.6288371086120605
MBKTVCARNRQDBQ-UHFFFAOYSA-N,MBKTVCARNRQDBQ,Cn1cccc1C(=O)NCC(c1ccc(F)cc1)N1CCOCC1,geom_drugs,True,batch2,-5.234514236450195,0.2508346736431122,3.2249674797058105,4.042293071746826,1.7917773723602295,1.096544861793518,1.0,0.9970521926879884,0.5416666865348816,0.0,2.2107248306274414,0.0,0.0,2.81459903717041,0.0,0.0,0.2429533302783966,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.1460369080305099,-5.234514236450195
MBMJQKOVFIPRDH-UHFFFAOYSA-N,MBMJQKOVFIPRDH,CCNC(=S)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,geom_drugs,True,batch2,-5.714306354522705,0.2712093889713287,3.93192195892334,2.971765756607056,0.4731781184673309,1.0996702909469604,1.0,0.953302562236786,0.5454545617103577,2.0,1.999008655548096,0.0,0.0898455753922462,3.833305597305298,0.5045896172523499,0.0993214324116706,0.8956607580184937,0.0,0.0,10.0,21.0,3.0,4.0,0.0,0.2076466381549835,-5.714306354522705
MBRXEOWIRYGQIH-UHFFFAOYSA-N,MBRXEOWIRYGQIH,CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCCCC2)CC1,geom_drugs,True,batch2,-4.365723133087158,0.2506306767463684,4.506571292877197,5.145547389984131,1.5928665399551392,1.1129462718963623,1.0,0.9014156460762024,0.4166666567325592,0.0,2.1932291984558105,0.0,0.0001176931109512,8.24070930480957,0.0,0.1350520700216293,0.724324107170105,0.0,0.0,5.0,20.0,2.0,1.0,0.0472857132554054,0.1650930494070053,-4.365723133087158
MBSXNOVOZXJLHZ-UHFFFAOYSA-N,MBSXNOVOZXJLHZ,CCc1ccccc1NC(=O)C1CCCN(c2nccc(C)n2)C1,geom_drugs,True,batch2,-5.060995578765869,0.2241091430187225,4.626987934112549,5.955408573150635,2.691723346710205,1.11658775806427,0.9343103766441344,0.7498234510421753,0.4166666567325592,1.0,1.8535064458847048,0.0,0.0,7.191109657287598,0.0338364019989967,0.0,0.5223596096038818,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1747331470251083,-5.060995578765869
MBTNKZFHRMPONA-UHFFFAOYSA-N,MBTNKZFHRMPONA,O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch2,-6.036314487457275,0.2640087604522705,2.704979181289673,3.3372981548309326,1.4980064630508425,0.9801290035247804,1.0,0.949233889579773,0.6818181872367859,0.0,2.1554696559906006,0.0,0.0132134286686778,4.575808525085449,0.2967594861984253,0.0424188636243343,0.6412834525108337,0.0,0.0,5.0,20.0,6.0,3.0,0.0226666666567325,0.1733346879482269,-6.036314487457275
MBTUAQMXFMRTDV-UZYVYHOESA-N,MBTUAQMXFMRTDV,COC(=O)/C(=N/Nc1cccc(C)c1)N1CCCc2ccccc21,geom_drugs,True,batch2,-4.953121185302734,0.2280519157648086,4.010360240936279,4.069854736328125,1.3139575719833374,1.091240167617798,0.9465764760971068,0.7976417541503906,0.4166666567325592,1.0,2.0713565349578857,0.0,0.0010445589432492,6.730932712554932,0.0,0.0471631847321987,0.4915336966514587,0.0,0.0,7.0,16.0,2.0,1.0,0.0,0.1873332113027572,-4.953121185302734
MBWGFSRYJBLOSB-UHFFFAOYSA-N,MBWGFSRYJBLOSB,CCc1sc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1C,geom_drugs,True,batch2,-5.174633502960205,0.2401419281959533,4.110522270202637,5.089406967163086,2.114473581314087,1.1712114810943604,1.0,0.8235852122306824,0.4583333432674408,1.0,2.0314416885375977,0.0,0.0,4.143142223358154,0.3228343427181244,0.0,0.7199143767356873,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1301814168691635,-5.174633502960205
MBWMKKSHOGJMGA-UHFFFAOYSA-N,MBWMKKSHOGJMGA,Cc1ccc(C(C)C)c(OCC(=O)NC2CCN(C)CC2)c1,geom_drugs,True,batch2,-4.801292419433594,0.3119333982467651,2.357443332672119,3.5984065532684326,2.5951383113861084,1.1112544536590576,1.0,1.0,0.5909090638160706,0.0,2.4306752681732178,0.0,0.1362955719232559,3.001274347305298,0.4561786651611328,0.1376478821039199,0.5178209543228149,0.0,0.0,7.0,23.0,4.0,3.0,0.0,0.148268237709999,-4.801292419433594
MBXPATKMEOQCMQ-UHFFFAOYSA-N,MBXPATKMEOQCMQ,CC(C)Oc1ccc(CCNC(=O)CC2C(=O)NCCN2C)cc1,geom_drugs,True,batch2,-5.8720316886901855,0.2446421831846237,0.6094735264778137,1.5507746934890747,2.9953393936157227,1.1666810512542725,1.0,1.0,0.7083333134651184,1.0,1.8470064401626587,0.0,0.009962267242372,5.992839813232422,0.0526458546519279,0.140041708946228,0.252834677696228,0.0,0.0,5.0,22.0,5.0,2.0,0.1481944471597671,0.1623852699995041,-5.8720316886901855
MBYDLAPKIMBAJI-NVNXTCNLSA-N,MBYDLAPKIMBAJI,CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(C)cc1,geom_drugs,True,batch2,-4.944284915924072,0.2329552620649337,5.1529741287231445,4.407581806182861,2.2863688468933105,1.0520429611206057,0.9232904314994812,0.9232904314994812,0.375,0.0,2.263011693954468,0.0,0.0,8.50427532196045,0.6771339178085327,0.0,0.5216213464736938,0.0,0.0,10.0,19.0,0.0,0.0,0.0,1.0,-4.944284915924072
MBZWWIZQGZFLOT-UHFFFAOYSA-N,MBZWWIZQGZFLOT,N#CC1=C(S)N(c2ccc(Cl)cc2)C2(CCCCC2)NC1=O,geom_drugs,True,batch2,-3.928286552429199,0.1713247299194336,5.458604335784912,5.283574104309082,0.1275356560945511,1.0201003551483154,0.6694557666778564,0.6079601049423218,0.3636363744735718,0.0,2.2936177253723145,0.0,0.0,6.425447463989258,0.4628692865371704,0.0,0.8434288501739502,0.0,0.0,1.0,10.0,1.0,3.0,0.0,0.1757798641920089,-3.928286552429199
MCCCVWFADSQLAH-UHFFFAOYSA-N,MCCCVWFADSQLAH,COc1ccccc1C(=O)Nc1ccc(CN2CCCCC2)cc1,geom_drugs,True,batch2,-5.460385322570801,0.3062214851379394,1.4813464879989624,2.98002552986145,2.365598678588867,1.1194552183151243,1.0,1.0,0.625,0.0,2.218008041381836,0.0,0.1238308772444725,3.698700904846192,0.6710526943206787,0.1317745447158813,0.3271178901195526,0.0,0.0,10.0,23.0,3.0,2.0,0.0,0.1594357341527938,-5.460385322570801
MKFMLVWKOZGXFL-UHFFFAOYSA-N,MKFMLVWKOZGXFL,O=S(=O)(CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,geom_drugs,True,batch2,-5.119991302490234,0.2579644322395324,1.463565707206726,0.5304972529411316,2.393702507019043,1.0945663452148438,1.0,1.0,0.625,1.0,2.08955454826355,0.0,0.037983551621437,4.6999382972717285,0.0,0.1333202421665191,0.3697897493839264,0.0,0.0,8.0,24.0,4.0,0.0,0.0,0.1332682818174362,-5.119991302490234
MKGIJYSPNRXIQI-UHFFFAOYSA-N,MKGIJYSPNRXIQI,CC1=C(C(N)=O)C(c2ccc(Br)cc2)n2nc(CCCO)nc2N1,geom_drugs,True,batch2,-4.778073310852051,0.2508817911148071,3.5997748374938965,2.83193588256836,2.3640477657318115,1.0940501689910889,1.0,0.7976417541503906,0.5416666865348816,0.0,2.2604875564575195,0.0,0.0,1.5179390907287598,0.806071400642395,0.0,1.0,0.0,0.0,5.0,16.0,5.0,3.0,0.5483333468437195,0.2560649812221527,-4.778073310852051
MRZPUHWOCOJGFJ-UHFFFAOYSA-O,MRZPUHWOCOJGFJ,CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cc(C)cc1C,geom_drugs,True,batch2,-5.873518466949463,0.2532614171504974,2.17228364944458,3.5555100440979004,2.1654982566833496,1.1464372873306274,1.0,1.0,0.8636363744735718,0.0,2.143596887588501,0.0,0.0066640470176935,6.094855308532715,0.2166986763477325,0.1083017438650131,0.323295384645462,0.0,0.0,11.0,30.0,3.0,1.0,0.0,0.1731495261192321,-5.873518466949463
MSBLBAKADLJWQI-UHFFFAOYSA-N,MSBLBAKADLJWQI,O=C(NCCCN1CCOCC1)c1cc(-c2cccc(O)c2)on1,geom_drugs,True,batch2,-5.699985504150391,0.2799558937549591,0.6849765777587891,1.3545784950256348,3.299550294876098,1.0821218490600586,1.0,0.94516521692276,0.5833333134651184,1.0,1.9593346118927,0.0,0.0862526521086692,4.446866512298584,0.5455318689346313,0.1272240579128265,0.9070608615875244,1.0,0.2549349069595337,5.0,17.0,4.0,4.0,0.2650476098060608,0.1174659132957458,-5.699985504150391
MSBXQIKBVSRMRB-FLIBITNWSA-N,MSBXQIKBVSRMRB,COc1ccc(/C=C2\SC(=O)N(CCc3nnc(N)s3)C2=O)cc1,geom_drugs,True,batch2,-5.782570838928223,0.2517755031585693,0.8964358568191528,1.8018957376480105,3.4248745441436768,1.061075210571289,1.0,0.8195165395736694,0.625,0.0,2.2716078758239746,0.0,0.0,1.881835579872132,0.2740306258201599,0.0,1.0,0.0,0.0,8.0,15.0,4.0,1.0,0.3658095300197601,0.1570509672164917,-5.782570838928223
MSFNFFYSKMPWAH-UHFFFAOYSA-N,MSFNFFYSKMPWAH,COC(=O)c1c(NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)sc2c1CCC2,geom_drugs,True,batch2,-4.634119033813477,0.2455006241798401,4.003984928131104,4.408796787261963,1.1404293775558472,1.1926594972610474,1.0,0.7457547783851624,0.5,2.0,1.77596116065979,0.0,0.034264713525772,3.898658037185669,0.4510987401008606,0.0387118905782699,0.7989735007286072,0.0,0.0,11.0,13.0,3.0,2.0,0.0742999985814094,0.5728746056556702,-4.634119033813477
MSHCIYRCQOHSLO-UHFFFAOYSA-N,MSHCIYRCQOHSLO,O=C(NC1CCN(c2ncccn2)CC1)c1ccccc1F,geom_drugs,True,batch2,-5.79210901260376,0.2420054823160171,3.2084200382232666,1.9186594486236568,1.2525732517242432,0.9557849168777466,1.0,0.9751774072647096,0.5909090638160706,2.0,2.0608255863189697,0.0,0.0,4.458384037017822,0.8130028247833252,0.0,0.3518708646297455,1.0,0.9236637949943542,12.0,21.0,4.0,2.0,0.0,0.1170200183987617,-5.79210901260376
MSHMGIVYOUMUBT-UHFFFAOYSA-N,MSHMGIVYOUMUBT,COC(=O)c1ccc2[nH]c(C)c(CN3CCCC3)c(=O)c2c1,geom_drugs,True,batch2,-6.017357349395752,0.251248687505722,1.7361222505569458,0.94230717420578,2.00058650970459,1.0008028745651243,1.0,0.9670400023460388,0.6818181872367859,2.0,1.96925950050354,0.0,0.034703642129898,1.3616478443145752,0.715112566947937,0.0807799845933914,1.0,0.0,0.0,5.0,17.0,4.0,2.0,0.0320000015199184,0.1648556143045425,-6.017357349395752
MSIDXFQYDPOFTD-UHFFFAOYSA-N,MSIDXFQYDPOFTD,Cc1ccc2[nH]c3c(=O)n(CCCN4CCOCC4)cnc3c2c1,geom_drugs,True,batch2,-7.367751598358154,0.2574362456798553,0.5160603523254395,1.5232685804367063,3.3732123374938965,1.080774188041687,1.0,1.0,0.7083333134651184,1.0,1.871901154518128,0.0,0.0361347757279872,5.432370185852051,0.0,0.1256028264760971,0.9697228074073792,1.0,0.4207747280597687,7.0,22.0,5.0,2.0,0.0437499992549419,0.1272255629301071,-7.367751598358154
MSIHBCSZLYZUMT-UHFFFAOYSA-N,MSIHBCSZLYZUMT,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1,geom_drugs,True,batch2,-4.680946350097656,0.2417010813951492,4.59174394607544,5.790710926055908,2.466205596923828,1.013218641281128,0.9888078570365906,0.8454599976539612,0.5,1.0,2.069790363311768,0.0,0.0,7.605141162872314,0.1367834359407425,0.0,0.2642352879047394,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1385568380355835,-4.680946350097656
MSOPOOPVNYZACV-UHFFFAOYSA-N,MSOPOOPVNYZACV,N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCCCC2,geom_drugs,True,batch2,-4.015607833862305,0.1915256232023239,5.168443202972412,4.238171577453613,0.9375594258308412,1.053792119026184,0.7578669786453247,0.6460495591163635,0.375,0.0,2.3666677474975586,0.0,0.0,1.6592535972595217,0.4055660963058471,0.0,0.8111444711685181,0.0,0.0,4.0,12.0,2.0,2.0,0.1410666704177856,0.1669147759675979,-4.015607833862305
MSQMSFZBKHWHKW-UHFFFAOYSA-N,MSQMSFZBKHWHKW,O=C1CCCC2=C1C(c1cccnc1)Nc1ccccc1N2,geom_drugs,True,batch2,-5.593619346618652,0.2515553534030914,4.102278709411621,4.780529499053955,1.652226209640503,0.95819354057312,1.0,0.8195165395736694,0.5454545617103577,1.0,1.83467960357666,0.0,0.0,3.453742027282715,0.190782219171524,0.0,0.1457954794168472,0.0,0.0,2.0,15.0,3.0,3.0,0.0,0.2049736976623535,-5.593619346618652
MSUKWTIJCGOBAD-UHFFFAOYSA-N,MSUKWTIJCGOBAD,O=C(CCC(=O)N1CCN(c2ccc(O)cc2)CC1)c1cccs1,geom_drugs,True,batch2,-6.402552604675293,0.240685224533081,2.553574085235596,2.692206621170044,1.3192052841186523,1.1054049730300903,1.0,1.0,0.6666666865348816,1.0,2.030067443847656,0.0,0.0,5.045479774475098,0.2536157667636871,0.0,0.3058591485023498,0.0,0.0,9.0,25.0,4.0,3.0,0.0113333333283662,0.2533271312713623,-6.402552604675293
MSZDSTOAKXVQCK-UHFFFAOYSA-N,MSZDSTOAKXVQCK,COc1cccc(CNC(=O)C2CCN(c3cnccn3)CC2)c1,geom_drugs,True,batch2,-5.469725608825684,0.250814825296402,1.4258224964141846,2.539679765701294,3.382463455200196,1.0976344347000122,1.0,1.0,0.7083333134651184,0.0,2.3189260959625244,0.0,0.0,3.43166446685791,0.0,0.0,0.7311751246452332,0.0,0.0,7.0,25.0,5.0,2.0,0.1020833328366279,0.1906876415014267,-5.469725608825684
MSZOTFGJKQSETK-FBMGVBCBSA-O,MSZOTFGJKQSETK,C/C(=C\c1ccccc1)C[NH+]1CCC(C(=O)N2CCCCC2)CC1,geom_drugs,True,batch2,-6.00153112411499,0.3014785051345825,3.204669237136841,4.1717729568481445,2.7545435428619385,1.207197189331055,1.0,1.0,0.5833333134651184,0.0,2.361666679382324,0.0,0.1142737343907356,3.621469736099243,0.6262420415878296,0.1194629147648811,1.0,0.0,0.0,8.0,30.0,3.0,2.0,0.0,0.1336753070354461,-6.00153112411499
MSZVPRVICYHAEH-UHFFFAOYSA-O,MSZVPRVICYHAEH,CCC(C)[NH+]1CCCCC1C(=O)Nc1c(C)cc(C)cc1C,geom_drugs,True,batch2,-5.907531261444092,0.2679599523544311,2.269519805908203,1.8983542919158936,2.7564942836761475,1.146093249320984,1.0,1.0,0.6818181872367859,0.0,2.23006010055542,0.0,0.0393225587904453,5.013277530670166,0.6969625353813171,0.089460052549839,0.1581292003393173,0.0,0.0,15.0,26.0,2.0,2.0,0.0,0.1479151546955108,-5.907531261444092
MTAQOUFKTSAFTA-UHFFFAOYSA-N,MTAQOUFKTSAFTA,C=CCC1(Cl)C(=O)C(Cl)=C(N2CCN(C)CC2)C1(OC)OC,geom_drugs,True,batch2,-3.2494051456451416,0.2737066149711609,4.65729570388794,5.435641765594482,1.731260061264038,1.104344129562378,0.9765886664390564,0.8276538848876953,0.409090906381607,0.0,2.2996299266815186,0.0,0.0641282349824905,2.52537202835083,0.0,0.1437122076749801,0.9366679191589355,0.0,0.0,5.0,19.0,2.0,3.0,0.0,0.1424591690301895,-3.2494051456451416
MTBNPFXAPPCARC-UHFFFAOYSA-N,MTBNPFXAPPCARC,CCOC(=O)c1sc2nc(C(C)C)c3c(c2c1N)CC(C)(C)OC3,geom_drugs,True,batch2,-4.910629749298096,0.2593352496623993,2.961658477783203,3.846082925796509,1.9290063381195068,1.1416200399398804,1.0,0.9670400023460388,0.6666666865348816,0.0,2.195250988006592,0.0,0.0200893320143222,1.357616901397705,0.6247945427894592,0.0469359010457992,0.6021097898483276,1.0,0.7990411520004272,5.0,15.0,4.0,2.0,0.192533329129219,0.1603923439979553,-4.910629749298096
MTCQSHONQUVLPE-UHFFFAOYSA-N,MTCQSHONQUVLPE,COc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1,geom_drugs,True,batch2,-5.670010566711426,0.241205483675003,1.4333572387695312,1.5687047243118286,2.73735785484314,1.0795985460281372,1.0,0.94516521692276,0.6363636255264282,1.0,2.079846143722534,0.0,0.0,1.959607481956482,0.5623582005500793,0.0,0.719076931476593,0.0,0.0,6.0,18.0,2.0,3.0,0.0,0.467364639043808,-5.670010566711426
MTJBUZCNVULVSR-UHFFFAOYSA-O,MTJBUZCNVULVSR,CCc1ccccc1NC(=O)C[NH+]1CCC(NC(=O)COC)CC1,geom_drugs,True,batch2,-5.173902988433838,0.2301365584135055,0.4987094402313232,1.971169352531433,3.38598370552063,1.1727311611175537,1.0,1.0,0.625,2.0,2.046011447906494,0.0,0.0,3.963578224182129,0.8507535457611084,0.0,0.4393537938594818,1.0,0.4975798428058624,19.0,24.0,4.0,3.0,0.1318888962268829,0.1819721460342407,-5.173902988433838
MTNJZCYGMLHWAY-UHFFFAOYSA-N,MTNJZCYGMLHWAY,CN(C)C(CNC(=O)Nc1cccc(Cl)c1)c1cccnc1,geom_drugs,True,batch2,-5.355041980743408,0.2706708610057831,1.8775255680084229,3.027139186859131,2.080674886703491,1.0376774072647097,1.0,0.8714034557342529,0.5909090638160706,0.0,2.28303861618042,0.0,0.0396393053233623,3.292215585708618,0.0,0.079447329044342,0.9655048847198486,0.0,0.0,2.0,17.0,4.0,2.0,0.0,0.148601233959198,-5.355041980743408
MTNOVHZFXLRZKJ-UHFFFAOYSA-N,MTNOVHZFXLRZKJ,COc1ccc(CC(=O)NCC(C)(C)N2CCOCC2)cc1,geom_drugs,True,batch2,-5.206494331359863,0.3045293390750885,1.0781536102294922,2.733185052871704,2.5040597915649414,1.0859928131103516,1.0,1.0,0.6363636255264282,0.0,2.2312204837799072,0.0,0.1188408881425857,3.1647837162017822,0.6881670951843262,0.1188777387142181,1.0,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.0935932397842407,-5.206494331359863
MTPWGSFRTDJEFJ-UHFFFAOYSA-N,MTPWGSFRTDJEFJ,O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-6.669316291809082,0.2491648346185684,1.1481717824935913,2.174721002578736,3.4094772338867188,1.0433261394500732,1.0,1.0,0.6666666865348816,1.0,1.7714234590530396,0.0,0.0147295240312814,5.699350357055664,0.0,0.1404271721839904,0.8351590037345886,0.0,0.0,7.0,23.0,4.0,1.0,0.1864761859178543,0.164560779929161,-6.669316291809082
MTROIGXNHBRXPK-UHFFFAOYSA-N,MTROIGXNHBRXPK,OCC1CCCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)C1,geom_drugs,True,batch2,-5.728729248046875,0.2403812259435653,2.2417445182800293,1.884609818458557,3.259613513946533,1.1308673620224,1.0,1.0,0.6666666865348816,1.0,1.9428857564926147,0.0,0.0,5.931924343109131,0.6740671992301941,0.0,0.9618366956710817,0.0,0.0,1.0,20.0,2.0,3.0,0.0,0.2044871151447296,-5.728729248046875
MTTKTWXJJTWGAO-UHFFFAOYSA-N,MTTKTWXJJTWGAO,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccco1)C2=O,geom_drugs,True,batch2,-5.681254863739014,0.2661294341087341,4.174280166625977,3.3915462493896484,1.7069793939590454,1.059440851211548,1.0,0.8973469734191895,0.5454545617103577,1.0,1.977751612663269,0.0,0.0539856776595115,4.389036178588867,0.1421303302049636,0.1537484526634216,0.3892592489719391,0.0,0.0,8.0,18.0,3.0,2.0,0.0,0.1409415900707245,-5.681254863739014
MTULERJINJLZOA-UHFFFAOYSA-N,MTULERJINJLZOA,CCOC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(C)OC3,geom_drugs,True,batch2,-4.95673942565918,0.2630986869335174,2.6848301887512207,3.6541748046875,2.0914227962493896,1.023168444633484,1.0,0.9670400023460388,0.7272727489471436,0.0,2.180625438690185,0.0,0.0207982379943132,1.391977071762085,0.6016721129417419,0.0470920838415622,0.6214171648025513,1.0,0.8280923962593079,5.0,16.0,4.0,2.0,0.192533329129219,0.1617238372564315,-4.95673942565918
MTYVGABJFDXAGR-UHFFFAOYSA-N,MTYVGABJFDXAGR,CCC(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1,geom_drugs,True,batch2,-5.248598098754883,0.2949457168579101,3.0452587604522705,2.232451200485229,1.2849314212799072,1.068071722984314,1.0,1.0,0.6363636255264282,1.0,1.8081605434417725,0.0,0.1186867579817771,2.9772987365722656,0.6445923447608948,0.1201675087213516,1.0,0.0,0.0,11.0,23.0,5.0,2.0,0.3563095331192016,0.1250013560056686,-5.248598098754883
MUBLVRDCZSXMPI-UHFFFAOYSA-O,MUBLVRDCZSXMPI,Cc1ccsc1C[NH+]1CCC(C(=O)NCc2ccccc2Cl)CC1,geom_drugs,True,batch2,-5.914594650268555,0.259695291519165,4.694297790527344,5.250401496887207,3.253817319869995,1.1880143880844116,1.0,1.0,0.4583333432674408,1.0,1.9487724304199217,0.0,0.0435627400875091,3.656625270843506,0.0,0.0917874947190284,0.6876881122589111,0.0,0.0,6.0,21.0,1.0,0.0,0.0,0.2596191763877868,-5.914594650268555
MUDDVHOMTPFFFN-UHFFFAOYSA-O,MUDDVHOMTPFFFN,O=C(CNCc1ccco1)Nc1ccc([NH+]2CCCCCC2)cc1,geom_drugs,True,batch2,-5.445469379425049,0.2837385833263397,2.015898942947388,1.678633213043213,1.462063550949097,1.1429390907287598,1.0,1.0,0.625,1.0,1.9938597679138184,0.0,0.0965617299079895,4.415775299072266,0.713358998298645,0.1397297233343124,0.3788447380065918,0.0,0.0,6.0,23.0,3.0,3.0,0.0,0.100913718342781,-5.445469379425049
MUDRVGIGKNSODE-UHFFFAOYSA-N,MUDRVGIGKNSODE,N#CC1=C(N)C(C#N)(C#N)C(c2ccc[nH]2)C2CCCC=C12,geom_drugs,True,batch2,-4.277138233184815,0.1626555025577545,5.587242603302002,4.4136481285095215,0.0601810291409492,0.9663942456245422,0.6501182317733765,0.6501182317733765,0.2727272808551788,1.0,1.9402856826782229,0.0,0.0,5.404069423675537,0.8549824953079224,0.0,0.3824303448200226,0.0,0.0,5.0,14.0,0.0,2.0,0.0,0.3193090558052063,-4.277138233184815
MUGVAGINEMPZRJ-UHFFFAOYSA-O,MUGVAGINEMPZRJ,CCCS(=O)(=O)N1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1,geom_drugs,True,batch2,-5.446868896484375,0.2702478766441345,2.7061729431152344,3.28000545501709,1.7396506071090698,1.052903175354004,1.0,1.0,0.7272727489471436,0.0,2.3163626194000244,0.0,0.040337361395359,4.5068840980529785,0.0,0.1236446574330329,0.5650709867477417,0.0,0.0,6.0,27.0,4.0,0.0,0.2377142906188964,0.2398122102022171,-5.446868896484375
MUGYDDVBSUJQOX-UHFFFAOYSA-N,MUGYDDVBSUJQOX,O=C(COc1ccc(Br)cc1Cl)NC(=S)N1CCc2ccccc21,geom_drugs,True,batch2,-4.198513507843018,0.2404842525720596,2.773515224456787,4.065125465393066,3.0012402534484863,1.1206308603286743,1.0,0.9841104745864868,0.625,1.0,1.905320405960083,0.0,0.0,3.5828123092651367,0.0,0.0,0.7080007791519165,0.0,0.0,4.0,16.0,3.0,1.0,0.0,0.143781691789627,-4.198513507843018
MUHBZXWIFFRFDF-PXNMLYILSA-N,MUHBZXWIFFRFDF,Cc1ccc(NCC(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1,geom_drugs,True,batch2,-4.968846797943115,0.2461675256490707,4.481550216674805,3.0141139030456543,-0.3384275734424591,0.9384946227073668,0.9110243320465088,0.8235852122306824,0.409090906381607,0.0,2.140462636947632,0.0,0.0060789328999817,6.129719734191895,0.9796491265296936,0.0519688166677951,1.0,0.0,0.0,9.0,17.0,1.0,2.0,0.1036875024437904,0.1599811166524887,-4.968846797943115
MUODJIXOHLXKDE-UHFFFAOYSA-N,MUODJIXOHLXKDE,CCNc1nc(NCC)nc(SCCOC(=O)c2ccccc2)n1,geom_drugs,True,batch2,-4.2535600662231445,0.2442279309034347,1.9362419843673704,3.3692376613616943,2.8774805068969727,1.1251612901687622,1.0,0.8195165395736694,0.5833333134651184,1.0,2.093773603439331,0.0,0.0084268357604742,0.5693560242652893,0.9493483901023864,0.0475362837314605,1.0,0.0,0.0,4.0,15.0,4.0,1.0,0.2764762043952942,0.1432001590728759,-4.2535600662231445
MUUWOXGLZLOSIV-UHFFFAOYSA-N,MUUWOXGLZLOSIV,CN(CCOc1ccccc1)CC(O)COCc1ccccc1F,geom_drugs,True,batch2,-5.595064640045166,0.2438464909791946,3.4577877521514893,4.547548770904541,3.2679662704467773,1.1364587545394895,1.0,1.0,0.5416666865348816,1.0,2.091100692749023,0.0,0.007805794943124,5.881486415863037,0.0,0.0942175164818763,0.6770156621932983,0.0,0.0,8.0,23.0,2.0,2.0,0.0,0.1404105126857757,-5.595064640045166
MUVDHQOACGCKFM-UHFFFAOYSA-N,MUVDHQOACGCKFM,COc1ccc(C)cc1NC(=S)N1CCN(S(C)(=O)=O)CC1,geom_drugs,True,batch2,-5.727209091186523,0.2413711249828338,4.307508945465088,4.282830715179443,1.2745238542556765,1.0735197067260742,1.0,0.7279486656188965,0.5454545617103577,1.0,1.911370873451233,0.0,0.0,2.626930475234986,0.0,0.0,0.8107284903526306,0.0,0.0,5.0,17.0,5.0,3.0,0.0261111110448837,0.178712785243988,-5.727209091186523
MUVUJRGEJMJUIA-UHFFFAOYSA-N,MUVUJRGEJMJUIA,CCNc1nc(NC(C)CC)nc(Oc2ccc(=O)[nH]n2)n1,geom_drugs,True,batch2,-4.97698974609375,0.2653402090072632,2.7013838291168213,3.847521305084229,2.110539674758911,0.9893333315849304,1.0,0.5682191252708435,0.6818181872367859,1.0,1.8301047086715696,0.0,0.0410036779940128,2.943977832794189,0.5927702784538269,0.0416811369359493,0.5249190926551819,0.0,0.0,0.0,8.0,8.0,3.0,0.854962944984436,0.1672523766756057,-4.97698974609375
MUZYQEYOOJEQDO-UHFFFAOYSA-N,MUZYQEYOOJEQDO,COc1ccc(NC(=O)CN2CCC(C)CC2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-6.1514434814453125,0.3069020509719848,0.9136379361152648,1.5006506443023682,3.3305275440216064,1.0121864080429075,1.0,0.8714034557342529,0.7272727489471436,0.0,2.3056235313415527,0.0,0.1162598729133606,3.7348153591156006,0.3171080648899078,0.1248776987195015,0.580158531665802,0.0,0.0,8.0,17.0,7.0,3.0,0.4118333458900451,0.6743083596229553,-6.1514434814453125
MVDYHLLNMWSHLF-UHFFFAOYSA-N,MVDYHLLNMWSHLF,CC(O)CCC(=O)NNC1CC(=O)N(c2ccccc2)C1=O,geom_drugs,True,batch2,-8.104719161987305,0.2261676490306854,2.40119743347168,3.3079748153686523,2.743149280548096,0.9956702589988708,1.0,0.94516521692276,0.6818181872367859,3.0,1.7214372158050537,0.0,0.0,2.630053997039795,0.0,0.0,0.7417739033699036,0.0,0.0,3.0,18.0,5.0,1.0,0.4611904621124267,0.2482530027627945,-8.104719161987305
MVHCNXGBUJPGBG-UHFFFAOYSA-N,MVHCNXGBUJPGBG,Cc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch2,-5.166543960571289,0.2878647744655609,1.3692764043807983,0.9291678071022034,2.791245937347412,1.021906852722168,1.0,1.0,0.6818181872367859,1.0,1.915966272354126,0.0,0.0978569760918617,4.312710285186768,0.6999307870864868,0.1333581209182739,0.7148159146308899,1.0,0.3467384278774261,6.0,26.0,3.0,1.0,0.0,0.1384922713041305,-5.166543960571289
MVHLJUGWXBEORK-FYJGNVAPSA-O,MVHLJUGWXBEORK,C[N+](C)(C)CC(=O)N/N=C/c1c2ccccc2cc2ccccc12,geom_drugs,True,batch2,-4.588099479675293,0.2506226897239685,4.062695503234863,4.394656181335449,1.5875617265701294,1.1096487045288086,1.0,0.8535974025726318,0.4583333432674408,0.0,2.348450899124145,0.0,0.0,1.8827039003372192,0.1760181635618209,0.0,1.0,0.0,0.0,7.0,20.0,4.0,1.0,0.0,0.1389902085065841,-4.588099479675293
MVJXXNZOXRYWIH-LZYBPNLTSA-N,MVJXXNZOXRYWIH,CNC(=O)N(O)C1N(/N=C/c2cccnc2)C(=S)SC1(C)C,geom_drugs,True,batch2,-5.66640043258667,0.1724974960088729,4.097159862518311,4.845060348510742,1.647615671157837,1.036272406578064,0.7567747831344604,0.5722878575325012,0.409090906381607,2.0,1.6670219898223877,0.0,0.0008717069867998,6.771098613739014,0.0918919295072555,0.0422680526971817,0.997035562992096,0.0,0.0,3.0,11.0,3.0,0.0,0.1504285782575607,0.1877351999282837,-5.66640043258667
MVMQESMQSYOVGV-UHFFFAOYSA-N,MVMQESMQSYOVGV,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,geom_drugs,True,batch2,-4.42126989364624,0.2417459338903427,4.362665176391602,4.815768718719482,1.2541128396987915,1.0677562952041626,1.0,1.0,0.5,1.0,1.7661442756652832,0.0,0.000442538090283,7.679179668426514,0.0,0.1334439218044281,1.0,0.0,0.0,3.0,21.0,1.0,0.0,0.0,0.0767000243067741,-4.42126989364624
MVOHETXWYAQBNN-UHFFFAOYSA-N,MVOHETXWYAQBNN,CC1(C)Cc2c(c(N3CCOCC3)nc3snc(N)c23)CO1,geom_drugs,True,batch2,-3.672751665115357,0.2096135765314102,4.778613090515137,5.0551066398620605,1.001461386680603,1.0072544813156128,0.8183904886245728,0.4944573938846588,0.4545454680919647,0.0,2.196797132492065,0.0,0.0,3.4762678146362305,0.2007538229227066,0.0,0.210558146238327,1.0,0.5040013790130615,4.0,8.0,3.0,2.0,0.1124999970197677,0.1531364470720291,-3.672751665115357
MVPCNOUXPUVTFY-UHFFFAOYSA-N,MVPCNOUXPUVTFY,Cc1c(Cl)cccc1NC(=S)N1CCN(C(=O)C2CCCO2)CC1,geom_drugs,True,batch2,-5.87562370300293,0.2402041852474212,3.918241024017334,4.766885757446289,3.1799004077911377,1.1567025184631348,1.0,1.0,0.5416666865348816,1.0,2.051408290863037,0.0,0.0,2.767788887023926,0.0,0.0,0.259938508272171,0.0,0.0,2.0,23.0,4.0,1.0,0.0,0.1250728964805603,-5.87562370300293
MVQCFTNGQZWSCJ-UHFFFAOYSA-N,MVQCFTNGQZWSCJ,CC1=C(C(=O)Nc2ccc(F)c(F)c2)C(c2cccs2)NC(=S)N1,geom_drugs,True,batch2,-5.542692184448242,0.2022097408771515,4.055339336395264,3.896055221557617,0.7699383497238159,1.0441290140151978,0.8388521671295166,0.6955043077468872,0.4583333432674408,1.0,1.796772837638855,0.0,0.0,4.233638763427734,0.4146275818347931,0.0,0.2199696600437164,0.0,0.0,5.0,12.0,2.0,3.0,0.0,0.1901879757642746,-5.542692184448242
MVRBEGGWIUWYER-UHFFFAOYSA-N,MVRBEGGWIUWYER,CN(C)CCCNC(=O)c1cc(C(=O)Cc2ccc(Cl)cc2)c[nH]1,geom_drugs,True,batch2,-6.238291263580322,0.2613200545310974,1.537921667098999,2.7132434844970703,2.6838083267211914,1.1481863260269165,1.0,1.0,0.625,2.0,1.968024015426636,0.0,0.0690408423542976,4.556192874908447,0.5406231880187988,0.1093455478549003,1.0,0.0,0.0,10.0,19.0,2.0,2.0,0.0346666648983955,0.2843181490898132,-6.238291263580322
MVVKCVKGFBKBRI-UHFFFAOYSA-N,MVVKCVKGFBKBRI,Cc1ccc(C)c(NC(=S)NCc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch2,-5.703139781951904,0.2545467317104339,1.7168866395950315,2.932889461517334,2.178628444671631,1.0126451253890991,1.0,1.0,0.7272727489471436,0.0,2.206127405166626,0.0,0.0,5.360962867736816,0.7429827451705933,0.0,1.0,0.0,0.0,5.0,23.0,2.0,4.0,0.0,0.1381459385156631,-5.703139781951904
MWAUQHLNXGQFJC-UHFFFAOYSA-O,MWAUQHLNXGQFJC,Clc1ccc(CN2C3=NCCC[NH+]3c3ccccc32)cc1Cl,geom_drugs,True,batch2,-5.976536273956299,0.2455833554267883,4.034497261047363,5.1396803855896,2.24183988571167,1.010408639907837,1.0,0.9946349859237672,0.5454545617103577,1.0,2.0041098594665527,0.0,0.0018817496020346,6.421844482421875,0.1275650113821029,0.0504215806722641,0.1876068860292434,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.1446840018033981,-5.976536273956299
MWBBCOXGBPZONI-UHFFFAOYSA-N,MWBBCOXGBPZONI,COc1cccc(CN(C)CC(=O)NC(=O)NCc2ccco2)c1,geom_drugs,True,batch2,-5.406065940856934,0.240842193365097,4.301952362060547,5.122616291046143,2.875124931335449,1.09774911403656,1.0,0.949233889579773,0.4583333432674408,1.0,1.8612529039382928,0.0,6.543844210682437e-05,8.019261360168457,0.0,0.0435026288032531,0.2461137473583221,0.0,0.0,5.0,20.0,2.0,1.0,0.113380953669548,0.1911399364471435,-5.406065940856934
MWCKTMHFLWUHMI-UHFFFAOYSA-O,MWCKTMHFLWUHMI,COc1cccc(C[NH+](C)CC(O)COc2cc(Cl)ccc2Cl)c1,geom_drugs,True,batch2,-6.06929874420166,0.2585872411727905,3.672314405441284,4.459568977355957,1.6425179243087769,1.1772042512893677,1.0,0.949233889579773,0.4583333432674408,1.0,1.724000096321106,0.0,0.0410343334078788,4.529600143432617,0.0,0.1276784986257553,0.1031328663229942,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1779651045799255,-6.06929874420166
MWCMHYVNKZANHZ-UHFFFAOYSA-N,MWCMHYVNKZANHZ,O=C(COc1ccccc1)NCC1(N2CCCCC2)CCCCC1,geom_drugs,True,batch2,-5.271878719329834,0.2516270279884338,3.287081956863404,4.420266151428223,2.3099772930145264,1.1872974634170532,1.0,0.8973469734191895,0.5,0.0,2.3282899856567383,0.0,0.0034071863628923,6.573544025421143,0.1085949838161468,0.117241270840168,0.6936635375022888,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1467478275299072,-5.271878719329834
MWCWBAUCUVGEDP-UHFFFAOYSA-O,MWCWBAUCUVGEDP,O=C(c1ccccc1)c1ccc(OCCC[NH+]2CCCCC2)cc1,geom_drugs,True,batch2,-5.051523685455322,0.2644213438034057,0.6405112743377686,1.4112380743026731,2.826435804367065,1.15397846698761,1.0,1.0,0.6666666865348816,0.0,2.276655912399292,0.0,0.0315621234476566,4.735657691955566,0.2031739950180053,0.1138254329562187,1.0,0.0,0.0,3.0,24.0,3.0,1.0,0.0,0.1356398165225982,-5.051523685455322
MWGNRNUQIJDUBT-UHFFFAOYSA-O,MWGNRNUQIJDUBT,CCOC(=O)C1CC[NH+](CCCSc2ccc(C)cc2)CC1,geom_drugs,True,batch2,-4.976038455963135,0.2716037929058075,3.034571886062622,1.8008407354354858,0.7508645057678223,1.1442867517471311,1.0,1.0,0.5909090638160706,0.0,2.311452388763428,0.0,0.0473936311900615,4.615968227386475,0.8331964612007141,0.0782359689474105,0.7277680039405823,0.0,0.0,10.0,24.0,1.0,2.0,0.0,0.1140954867005348,-4.976038455963135
MWIURXZTDKTKFN-UHFFFAOYSA-N,MWIURXZTDKTKFN,O=C(CN1CCCc2ccccc21)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,-5.551512241363525,0.2517661452293396,2.7462761402130127,4.02541971206665,2.333354949951172,1.0613332986831665,1.0,0.9711086750030518,0.5833333134651184,0.0,2.335428476333618,0.0,0.0,3.983263492584229,0.3155989348888397,0.0,0.7444573044776917,0.0,0.0,4.0,19.0,4.0,3.0,0.0,0.1919839680194854,-5.551512241363525
MWJWDTJRFYHACU-UHFFFAOYSA-N,MWJWDTJRFYHACU,CC(C)(C)c1ccc(NC(=S)NCCc2ccccn2)cc1,geom_drugs,True,batch2,-4.7523040771484375,0.2509330511093139,2.4842312335968018,3.639231204986572,3.20544171333313,1.0914695262908936,1.0,1.0,0.6363636255264282,0.0,2.3031210899353027,0.0,0.0,4.517319679260254,0.1501080989837646,0.0,0.994955599308014,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.2626312971115112,-4.7523040771484375
MWKOPWFJYCNEMT-UHFFFAOYSA-N,MWKOPWFJYCNEMT,CC12CCC(C(=O)NNc3ccccc3)(C(=O)C1=O)C2(C)C,geom_drugs,True,batch2,-6.4124627113342285,0.2555010616779327,1.893303632736206,3.3398752212524414,2.897555351257324,1.0021218061447144,1.0,1.0,0.7272727489471436,0.0,2.186537981033325,0.0,0.0,3.5613901615142822,0.3219465017318725,0.0,0.6120379567146301,0.0,0.0,13.0,24.0,5.0,0.0,0.25450000166893,0.1747215539216995,-6.4124627113342285
MWLNXCATBQOBEM-UHFFFAOYSA-N,MWLNXCATBQOBEM,COc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1OC,geom_drugs,True,batch2,-5.110055446624756,0.2970820069313049,2.375495195388794,3.332124710083008,2.580609083175659,1.1104803085327148,1.0,0.8195165395736694,0.5833333134651184,0.0,2.360888719558716,0.0,0.1032687947154045,2.323659896850586,0.9402746558189392,0.1251268684864044,1.0,1.0,0.8757739663124084,10.0,15.0,5.0,3.0,0.280357152223587,0.1330664902925491,-5.110055446624756
MWOBDCMWTKXZNU-UHFFFAOYSA-N,MWOBDCMWTKXZNU,Nc1nc(SCC(=O)NCCCO)nc2sc3c(c12)CCC3,geom_drugs,True,batch2,-5.586784839630127,0.2335482984781265,2.740429401397705,3.3652899265289307,1.7046692371368408,1.0259498357772827,1.0,0.8714034557342529,0.6818181872367859,2.0,1.793712496757507,0.0,0.0,2.6986656188964844,0.0,0.0,1.0,1.0,0.9400844573974608,4.0,16.0,5.0,2.0,0.5712500214576721,0.1779670268297195,-5.586784839630127
MWOZOSPUWHZPLU-UHFFFAOYSA-N,MWOZOSPUWHZPLU,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(OC)cc1,geom_drugs,True,batch2,-5.452808380126953,0.2501647770404815,0.3195415139198303,1.5015689134597778,3.1421866416931152,1.1653046607971191,1.0,1.0,0.7916666865348816,0.0,2.2430715560913086,0.0,0.0,1.2211662530899048,0.7128587365150452,0.0,1.0,1.0,0.2686567008495331,10.0,26.0,3.0,2.0,0.0,0.1944872289896011,-5.452808380126953
MWPYAYQWMTWWTC-UHFFFAOYSA-N,MWPYAYQWMTWWTC,CC(c1ccccc1)C1C(C#N)=C(N)OC2=C1C(=O)CCC2,geom_drugs,True,batch2,-4.553414821624756,0.1745390892028808,4.846231460571289,4.851880073547363,0.602260172367096,0.992315411567688,0.6719930768013,0.6719930768013,0.3181818127632141,0.0,2.129455089569092,0.0,0.0,6.760189533233643,0.0898249074816703,0.0,0.446336418390274,0.0,0.0,5.0,13.0,0.0,0.0,0.0,0.2102003544569015,-4.553414821624756
MWSNPCFFVHDJAF-UHFFFAOYSA-N,MWSNPCFFVHDJAF,CC(C)CCN1CCN(Cc2nc3c(s2)CCCC3)CC1CCO,geom_drugs,True,batch2,-5.972344398498535,0.2446374148130417,2.551522970199585,3.823866367340088,3.01228928565979,1.2580071687698364,1.0,1.0,0.625,1.0,1.801888346672058,0.0,0.0102759152650833,5.935634613037109,0.2412578910589218,0.1334696859121322,0.9256376028060912,0.0,0.0,5.0,27.0,2.0,0.0,0.0,0.136289969086647,-5.972344398498535
MWSWWEJOYHZNOA-CPNJWEJPSA-N,MWSWWEJOYHZNOA,O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccco1,geom_drugs,True,batch2,-5.077005863189697,0.2581056356430053,4.67631721496582,4.192793846130371,0.9616703987121582,1.1046595573425293,1.0,1.0,0.5416666865348816,0.0,2.285098075866699,0.0,0.0164640750735998,5.535201072692871,0.0,0.1287173330783844,0.2821432650089264,0.0,0.0,7.0,23.0,2.0,0.0,0.006000000052154,0.1431602537631988,-5.077005863189697
MWSZKVGNCOPHEV-UHFFFAOYSA-N,MWSZKVGNCOPHEV,Cc1cccc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)c1,geom_drugs,True,batch2,-5.372382164001465,0.2553398609161377,1.8151854276657104,3.009373664855957,2.096341133117676,0.992831528186798,1.0,1.0,0.7272727489471436,1.0,2.047758817672729,0.0,0.0196836721152067,2.5209035873413086,0.0,0.044178120791912,0.641008734703064,0.0,0.0,3.0,19.0,5.0,3.0,0.2318333387374878,0.32541424036026,-5.372382164001465
MWTPCPRKXVJBQQ-UHFFFAOYSA-N,MWTPCPRKXVJBQQ,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2)n1,geom_drugs,True,batch2,-4.217678546905518,0.2660914063453674,1.9153790473937988,3.04610276222229,3.2157952785491943,0.9404444694519044,1.0,0.7198113203048706,0.6818181872367859,1.0,1.943586707115173,0.0,0.0241553653031587,1.661771535873413,0.363063782453537,0.0436430126428604,0.9223557710647584,0.0,0.0,7.0,13.0,7.0,2.0,0.9108750224113464,0.1365979760885238,-4.217678546905518
MWUIMBMCANNBGA-UHFFFAOYSA-N,MWUIMBMCANNBGA,CCCCC(=O)Nc1cc(OCC)c(NC(=S)NC)cc1OCC,geom_drugs,True,batch2,-4.450125217437744,0.2400624752044677,4.503032207489014,4.1510515213012695,0.8205116391181946,1.2026666402816772,1.0,0.8495286703109741,0.4583333432674408,1.0,1.890988111495972,0.0,0.0,2.7296481132507324,0.0,0.0,0.7192965149879456,1.0,0.9883316159248352,11.0,18.0,3.0,4.0,0.0968333333730697,0.2463232725858688,-4.450125217437744
MWXLRVWATSVVLI-UHFFFAOYSA-N,MWXLRVWATSVVLI,CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN(CC)CC,geom_drugs,True,batch2,-4.171838283538818,0.2714600563049316,4.378339767456055,3.862657308578491,0.3893308341503143,1.1727598905563354,1.0,0.9014156460762024,0.5,1.0,1.908974528312683,0.0,0.0696080029010772,3.101719379425049,0.5886808633804321,0.0697762966156005,1.0,0.0,0.0,14.0,20.0,3.0,3.0,0.0,0.2164344787597656,-4.171838283538818
MXAVGRBCNKFZPB-UHFFFAOYSA-N,MXAVGRBCNKFZPB,Cc1ccccc1NC(=S)N(CCN(C)C)C(C)c1cccnc1,geom_drugs,True,batch2,-5.23727560043335,0.2510600090026855,3.421699285507202,4.634487628936768,2.229419469833374,1.1976487636566162,1.0,0.8973469734191895,0.5,0.0,2.158064365386963,0.0,0.0021968835499137,6.891010761260986,0.2441325634717941,0.1324329823255539,1.0,0.0,0.0,9.0,18.0,2.0,1.0,0.0,0.1718606650829315,-5.23727560043335
MXAWWWLKTMPTOC-UHFFFAOYSA-N,MXAWWWLKTMPTOC,CN1CCc2nc3sc(C(=O)NC(C)(C)C)c(N)c3cc2C1,geom_drugs,True,batch2,-6.019895076751709,0.2883201241493225,3.4078457355499268,4.173814296722412,1.877743005752564,1.0443583726882937,1.0,1.0,0.6363636255264282,1.0,1.9142359495162964,0.0,0.1018548682332038,2.032449722290039,0.6605749726295471,0.1432143449783325,0.405894786119461,0.0,0.0,11.0,21.0,2.0,2.0,0.0750000029802322,0.1648193597793579,-6.019895076751709
MXBNOXVVADBBNM-UHFFFAOYSA-O,MXBNOXVVADBBNM,COc1ccc(C[NH2+]C2CCCc3ccccc32)cc1OC,geom_drugs,True,batch2,-5.745761394500732,0.3099607229232788,3.324024677276612,4.1947855949401855,2.0747859477996826,1.0525591373443604,1.0,1.0,0.6363636255264282,0.0,2.1675307750701904,0.0,0.1285557746887207,2.9178144931793213,0.615385115146637,0.1311405897140503,1.0,0.0,0.0,8.0,25.0,1.0,1.0,0.0,0.1397119760513305,-5.745761394500732
MXGKYZLVOLYDGS-UHFFFAOYSA-N,MXGKYZLVOLYDGS,Cc1cccc(NC2=C(Cl)C(=O)OC2NC(=O)c2ccccc2)c1,geom_drugs,True,batch2,-5.806880950927734,0.2488389015197754,4.169335842132568,5.523622512817383,2.3814916610717773,1.0482293367385864,1.0,1.0,0.5,1.0,1.7504174709320068,0.0,0.01452705450356,5.346353530883789,0.4670982658863067,0.045957688242197,0.8493202924728394,0.0,0.0,5.0,19.0,1.0,1.0,0.0247666668146848,0.2363089472055435,-5.806880950927734
MXOBYRJTTRONIV-UHFFFAOYSA-O,MXOBYRJTTRONIV,Cc1ccc2c(c1)c(C)c(C)n2CC(O)C[NH+]1CCOCC1,geom_drugs,True,batch2,-4.825201034545898,0.1993533223867416,5.156324863433838,5.91635799407959,2.820392847061157,1.0858207941055298,0.8331938982009888,0.7716982960700989,0.409090906381607,1.0,1.7279831171035769,0.0,0.0,6.125999927520752,0.0,0.0,0.867791473865509,0.0,0.0,2.0,15.0,1.0,1.0,0.0,0.1056166812777519,-4.825201034545898
MXUDKLRFYNOHHW-UHFFFAOYSA-N,MXUDKLRFYNOHHW,COc1ccc(N2CCN(CC(=O)Nc3nc(C)cs3)CC2)cc1,geom_drugs,True,batch2,-6.225543975830078,0.2962746620178222,2.7515289783477783,2.513916015625,3.256787300109864,1.123584270477295,1.0,1.0,0.5833333134651184,1.0,1.9721204042434688,0.0,0.1240500062704086,3.43567156791687,0.5379467010498047,0.1257844865322113,0.3292285501956939,0.0,0.0,11.0,25.0,3.0,3.0,0.0,0.1377391070127487,-6.225543975830078
MXVWIOVKTCDWPA-UHFFFAOYSA-N,MXVWIOVKTCDWPA,COc1ccc(C(=O)O/N=C(\N)Cc2cccs2)cc1OC,geom_drugs,True,batch2,-3.9825267791748047,0.2727669775485992,0.7751919627189636,2.1479969024658203,3.118602514266968,0.9981075525283812,1.0,0.9670400023460388,0.6818181872367859,0.0,2.2082183361053467,0.0,0.0374641269445419,2.212620258331299,0.1109243035316467,0.0478042028844356,0.6408483386039734,1.0,0.4988888502120971,6.0,17.0,4.0,3.0,0.2571111023426056,0.2461578547954559,-3.9825267791748047
MXWDSZWTBOCWBK-UHFFFAOYSA-N,MXWDSZWTBOCWBK,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,geom_drugs,True,batch2,-5.176110744476318,0.2310879528522491,1.0802738666534424,1.6190834045410156,3.069939136505127,1.0843870639801023,1.0,1.0,0.5909090638160706,2.0,1.8191031217575075,0.0,0.0,2.2816238403320312,0.0,0.0,0.794221043586731,0.0,0.0,4.0,23.0,2.0,2.0,0.120388887822628,0.173408105969429,-5.176110744476318
MYAIDYCNLTUAQH-UHFFFAOYSA-N,MYAIDYCNLTUAQH,CCN(C(C)=O)c1nc(CSc2nnc(NC(C)C)s2)cs1,geom_drugs,True,batch2,-5.274559497833252,0.2409365624189376,2.0047550201416016,2.0738821029663086,2.465585708618164,1.0912975072860718,1.0,0.7198113203048706,0.6818181872367859,1.0,1.9218928813934328,0.0,0.0,6.813155174255371,0.3182640373706817,0.0,0.5874083042144775,0.0,0.0,4.0,13.0,4.0,0.0,0.1223333328962326,0.150761216878891,-5.274559497833252
MYASWCGVHYNIQU-UHFFFAOYSA-O,MYASWCGVHYNIQU,CCN1CCCC1C[NH2+]Cc1cc(OC)c(OC)c(OC)c1,geom_drugs,True,batch2,-5.208189964294434,0.2738337218761444,3.209939956665039,4.065227031707764,2.093318223953247,1.1125447750091553,1.0,1.0,0.5909090638160706,1.0,1.7994683980941772,0.0,0.0738904401659965,3.24436092376709,0.0,0.147853597998619,0.1606273353099823,0.0,0.0,11.0,27.0,2.0,3.0,0.0,0.1552023142576217,-5.208189964294434
MYCRIBRZFAXQDT-UHFFFAOYSA-N,MYCRIBRZFAXQDT,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,geom_drugs,True,batch2,-5.705872058868408,0.2511254549026489,3.324658870697021,4.721778869628906,2.514389753341675,1.0828100442886353,1.0,0.949233889579773,0.6086956262588501,0.0,2.1919236183166504,0.0,0.0,1.847041368484497,0.2075359523296356,0.0,1.0,0.0,0.0,1.0,20.0,4.0,2.0,0.0,0.1883308440446853,-5.705872058868408
MYCZMPJQZOSEFK-UHFFFAOYSA-O,MYCZMPJQZOSEFK,Cc1cccc(OCC(O)C[NH+]2CCc3ccccc3C2)c1,geom_drugs,True,batch2,-5.65667724609375,0.2945233583450317,4.043187618255615,2.561983346939087,0.2746180891990661,1.0535913705825806,1.0,0.9970521926879884,0.5,1.0,1.774195671081543,0.0,0.1165692135691642,3.529858589172364,0.8615284562110901,0.1197836101055145,1.0,1.0,0.5072680115699768,12.0,20.0,1.0,3.0,0.0,0.1392231285572052,-5.65667724609375
MYEOACLALNDWBH-XOPDNANZSA-N,MYEOACLALNDWBH,C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNC(CC)CO)[C@H]3CC12,geom_drugs,True,batch2,-7.01629114151001,0.2752040028572082,2.6486103534698486,2.232067823410034,2.75991153717041,1.162207841873169,1.0,1.0,0.6521739363670349,1.0,1.7327042818069458,0.0,0.0778354406356811,3.9761223793029785,0.5834147930145264,0.0904853865504264,0.6670716404914856,0.0,0.0,12.0,34.0,1.0,3.0,0.0,0.1835440993309021,-7.01629114151001
MYJYNGIQDJFHMW-GDNBJRDFSA-N,MYJYNGIQDJFHMW,COc1cc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)ccc1O,geom_drugs,True,batch2,-4.923258304595947,0.2416788339614868,3.265798807144165,4.158233165740967,2.255444049835205,1.063799262046814,1.0,0.9192217588424684,0.5652173757553101,1.0,1.8556934595108032,0.0,0.0,2.659199953079224,0.7885494232177734,0.0,0.5380364060401917,0.0,0.0,4.0,17.0,2.0,2.0,0.0142000000923872,0.1948287039995193,-4.923258304595947
MYMDEOZVGRYQND-UHFFFAOYSA-O,MYMDEOZVGRYQND,c1ccc(-c2ccc(OCCC[NH2+]C3CCCC3)cc2)cc1,geom_drugs,True,batch2,-4.05800724029541,0.2472245544195175,0.9754398465156556,1.8761489391326904,3.341097593307495,1.0787956714630127,1.0,1.0,0.5909090638160706,1.0,1.9298721551895144,0.0,0.0133295152336359,5.808742046356201,0.0,0.1461322456598281,1.0,0.0,0.0,3.0,24.0,1.0,1.0,0.0,0.1357952654361724,-4.05800724029541
MYNIKCMGSZIZQP-UHFFFAOYSA-O,MYNIKCMGSZIZQP,COc1cc(C[NH2+]C2CCCc3ccccc32)cc(OC)c1OC,geom_drugs,True,batch2,-5.945349216461182,0.2776566743850708,3.408577442169189,3.6050188541412354,1.2815743684768677,1.1454623937606812,1.0,1.0,0.5833333134651184,0.0,2.2161459922790527,0.0,0.060861736536026,3.722287178039551,0.0,0.1303141266107559,0.2657913863658905,0.0,0.0,11.0,25.0,1.0,4.0,0.0,0.1776905357837677,-5.945349216461182
MYOAFEBHIMLHPU-UHFFFAOYSA-N,MYOAFEBHIMLHPU,CCOC(=O)C(C(=O)c1ccccc1)C1CC(C)NC(=S)N1,geom_drugs,True,batch2,-5.251646995544434,0.2588985860347748,2.97196626663208,3.8582379817962646,2.0038037300109863,1.0418925285339355,1.0,0.94516521692276,0.6363636255264282,0.0,2.1791937351226807,0.0,0.01397664565593,4.601963996887207,0.1370240300893783,0.045691430568695,0.7105260491371155,0.0,0.0,3.0,17.0,4.0,2.0,0.0990666672587394,0.1976304799318313,-5.251646995544434
MYOMSSVIKOOHLM-UHFFFAOYSA-N,MYOMSSVIKOOHLM,CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1,geom_drugs,True,batch2,-5.889975070953369,0.2927626073360443,1.978694200515747,1.085739254951477,2.406302690505981,1.064114689826965,1.0,1.0,0.6818181872367859,0.0,2.188785552978516,0.0,0.0913214907050132,4.458395957946777,0.3664888739585876,0.1356768906116485,0.5549202561378479,0.0,0.0,7.0,24.0,4.0,1.0,0.0,0.1191272735595703,-5.889975070953369
MYRWAYRWPCFSRY-WIYYLYMNSA-N,MYRWAYRWPCFSRY,CNC[C@@H](C)NC[C@@H](Cc1ccccc1)NCCc1ccccc1,geom_drugs,True,batch2,-5.9454779624938965,0.256528377532959,3.584418535232544,4.195099353790283,1.7442114353179932,1.2332329750061035,1.0,1.0,0.5,1.0,1.8366947174072263,0.0,0.0366697274148464,4.764735221862793,0.2171472609043121,0.1352598518133163,1.0,0.0,0.0,5.0,23.0,1.0,1.0,0.0,0.4968012869358063,-5.9454779624938965
MYRYEHQHXYLMED-UHFFFAOYSA-N,MYRYEHQHXYLMED,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(N2CCCCC2)CC1,geom_drugs,True,batch2,-5.342447757720947,0.2612461149692535,0.7300137877464294,1.2390581369400024,2.7013189792633057,1.098465919494629,1.0,1.0,0.6666666865348816,0.0,2.2575929164886475,0.0,0.0232136622071266,1.2010738849639893,0.8362603187561035,0.0630335658788681,1.0,1.0,0.456312745809555,14.0,23.0,4.0,3.0,0.1516190469264984,0.2208063155412674,-5.342447757720947
MYSWGUAQZAJSOK-UHFFFAOYSA-O,MYSWGUAQZAJSOK,O=C(O)c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O,geom_drugs,True,batch2,-6.384803295135498,0.2761904299259186,3.491830348968506,2.5423407554626465,1.6126400232315063,1.0443583726882937,1.0,1.0,0.5833333134651184,0.0,2.19019103050232,0.0,0.0526777915656566,4.409209728240967,0.0,0.1518492400646209,0.1396583020687103,0.0,0.0,3.0,21.0,3.0,2.0,0.1595833301544189,0.1160748451948165,-6.384803295135498
MYTRQYCYPXKAQI-UHFFFAOYSA-N,MYTRQYCYPXKAQI,CCNC(=S)NNC(=O)c1cc(CC(C)C)nc2ccccc12,geom_drugs,True,batch2,-4.546000003814697,0.1983450353145599,5.243322849273682,6.006913185119629,1.2803723812103271,1.1039713621139526,0.8305496573448181,0.424764335155487,0.3913043439388275,1.0,1.996007919311524,0.0,0.0,4.841427803039551,0.2465178221464157,0.0,0.427135705947876,0.0,0.0,6.0,9.0,4.0,1.0,0.0806666687130928,0.1507522612810135,-4.546000003814697
MYUQNASXBBODRG-UHFFFAOYSA-N,MYUQNASXBBODRG,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCCC1,geom_drugs,True,batch2,-5.217079639434815,0.2517250478267669,3.622926712036133,3.954602718353272,1.2784708738327026,1.062480330467224,1.0,1.0,0.5909090638160706,0.0,2.268962860107422,0.0,0.0,2.835935115814209,0.6367470622062683,0.0,0.9037233591079712,0.0,0.0,10.0,22.0,3.0,3.0,0.0,0.1288393586874008,-5.217079639434815
MYYKONKSMIJGBU-LDADJPATSA-N,MYYKONKSMIJGBU,CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccs2)c(O)c1,geom_drugs,True,batch2,-5.204761981964111,0.2409139573574066,0.8866011500358582,1.822875022888184,3.07170033454895,1.0924158096313477,1.0,0.8413913249969482,0.6521739363670349,1.0,1.863638997077942,0.0,0.0,0.498363584280014,0.975152313709259,0.0,1.0,0.0,0.0,4.0,13.0,5.0,1.0,0.082166664302349,0.4131514132022857,-5.204761981964111
MYZDSOYSODXKHU-UHFFFAOYSA-N,MYZDSOYSODXKHU,O=C(c1ccc2c(c1)OCO2)N1CCNc2ccccc2C1,geom_drugs,True,batch2,-6.409868240356445,0.2651884853839874,0.2290182411670684,1.7170016765594482,3.352762460708618,0.9405878186225892,1.0,1.0,0.8181818127632141,0.0,2.1792080402374268,0.0,0.0,1.0384833812713623,0.8041718602180481,0.0,1.0,0.0,0.0,6.0,23.0,4.0,3.0,0.0,0.1507235616445541,-6.409868240356445
MYZYVHYBPIOXCQ-UHFFFAOYSA-N,MYZYVHYBPIOXCQ,Cc1ccc(C(c2sc3ncnn3c2O)N2CCC(C)CC2)cc1,geom_drugs,True,batch2,-4.870785713195801,0.2543590366840362,3.541602611541748,4.253747940063477,1.7716501951217651,1.1210609674453735,1.0,0.6938678622245789,0.5833333134651184,1.0,1.9648070335388184,0.0,0.0308434963226318,4.9994659423828125,0.0,0.1386000663042068,0.9107624888420104,0.0,0.0,2.0,12.0,5.0,1.0,0.0,0.231339618563652,-4.870785713195801
MZARBBXWEPWNRA-UHFFFAOYSA-N,MZARBBXWEPWNRA,CC(C(=O)O/N=C(\N)c1cccnc1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-5.400433540344238,0.2568926513195038,1.484980225563049,2.269627809524536,3.0000109672546387,0.9800429940223694,1.0,0.94516521692276,0.6521739363670349,1.0,1.9614968299865725,0.0,0.0195960588753223,2.365533828735352,0.0,0.0466446913778781,0.8588470816612244,0.0,0.0,7.0,18.0,5.0,2.0,0.6323958039283752,0.5858100652694702,-5.400433540344238
MZECNBQXBCFDJN-UHFFFAOYSA-N,MZECNBQXBCFDJN,CC(C)(C)NC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1,geom_drugs,True,batch2,-5.307165622711182,0.2423605471849441,1.3190449476242063,2.203065156936645,3.213663101196289,1.1378637552261353,1.0,0.9232904314994812,0.5833333134651184,1.0,1.98608148097992,0.0,0.0045281872153282,5.70030689239502,0.1969572901725769,0.0432221107184886,0.5453869104385376,0.0,0.0,10.0,19.0,4.0,1.0,0.0151111111044883,0.1756451278924942,-5.307165622711182
MZEXDLWWLVOXMC-UHFFFAOYSA-N,MZEXDLWWLVOXMC,O=C(CSc1ccccn1)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch2,-5.410186290740967,0.2420410811901092,1.2410051822662354,2.6822409629821777,3.131747245788574,1.0542222261428833,1.0,1.0,0.6521739363670349,1.0,2.0772392749786377,0.0,0.0,4.391768932342529,0.2342340350151062,0.0,0.4738001227378845,0.0,0.0,7.0,21.0,4.0,3.0,0.0,0.1523546576499939,-5.410186290740967
MZFNLDNFJPDTDR-DHZHZOJOSA-N,MZFNLDNFJPDTDR,C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(NC(N)=O)cc1,geom_drugs,True,batch2,-5.853695869445801,0.2558047473430633,0.3643873333930969,1.4929263591766355,3.141295909881592,0.9546953439712524,1.0,0.9670400023460388,0.7272727489471436,2.0,1.7945433855056765,0.0,0.0302021037787199,1.954686403274536,0.6852342486381531,0.0445055104792118,1.0,1.0,0.3175781667232513,5.0,17.0,5.0,4.0,0.9197916388511658,0.5961916446685791,-5.853695869445801
MZFWKCFDTIUADH-UHFFFAOYSA-N,MZFWKCFDTIUADH,CCOc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1,geom_drugs,True,batch2,-4.659555435180664,0.2775131464004516,3.324488401412964,3.35005521774292,1.0476576089859009,1.0996702909469604,1.0,0.978450357913971,0.5454545617103577,0.0,2.261294364929199,0.0,0.0594095028936862,3.91796350479126,0.0,0.135161355137825,0.2141661047935485,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.1449868083000183,-4.659555435180664
MZFYTSHAKNPBIR-UHFFFAOYSA-N,MZFYTSHAKNPBIR,O=C(NCC(=O)N1CCC(N2CCCCC2)CC1)C1CCCCC1,geom_drugs,True,batch2,-6.262773990631104,0.2564725577831268,0.6579585075378418,2.010380506515503,3.153027296066284,1.2168315649032593,1.0,1.0,0.75,0.0,2.201977491378784,0.0,0.0142888501286506,5.547245502471924,0.2450927346944809,0.1132974848151207,1.0,0.0,0.0,10.0,28.0,5.0,3.0,0.0,0.1503782421350479,-6.262773990631104
MZGDYPYPJYRXIN-UHFFFAOYSA-N,MZGDYPYPJYRXIN,Cc1cc(NCCCN(C)C)n2c(nc3ccccc32)c1C#N,geom_drugs,True,batch2,-4.69735860824585,0.227869376540184,4.561543941497803,5.522228717803955,1.968474268913269,1.0613332986831665,0.9042982459068298,0.6938678622245789,0.47826087474823,0.0,2.13419246673584,0.0,6.372945790644735e-05,8.488733291625977,0.0,0.138755589723587,0.6937590837478638,0.0,0.0,2.0,11.0,3.0,1.0,0.0,0.2060467153787613,-4.69735860824585
MZHJDIIALSJEHS-FMIVXFBMSA-N,MZHJDIIALSJEHS,CN(C(=S)NC(=O)/C=C/c1ccc(F)cc1)C1CCCCC1,geom_drugs,True,batch2,-5.088695049285889,0.2518326640129089,2.817123889923096,4.245128154754639,2.152335405349731,1.0595269203186035,1.0,1.0,0.6818181872367859,0.0,2.2771756649017334,0.0,0.0,4.652317523956299,0.1359832882881164,0.0,0.7676507234573364,0.0,0.0,7.0,25.0,3.0,1.0,0.0,0.221166506409645,-5.088695049285889
MZHRIEHYGIGWNY-UHFFFAOYSA-N,MZHRIEHYGIGWNY,Fc1cccc(F)c1CN1CCN(c2ccc(Cl)cc2)CC1,geom_drugs,True,batch2,-5.801220893859863,0.3155799806118011,1.882121443748474,2.921964168548584,2.125044107437134,1.001146912574768,1.0,1.0,0.6363636255264282,0.0,2.212998867034912,0.0,0.1332941055297851,2.665452003479004,0.7274869084358215,0.1431643664836883,1.0,0.0,0.0,6.0,26.0,2.0,2.0,0.0,0.1477016061544418,-5.801220893859863
MZIMLQVEPVPJHW-LICLKQGHSA-N,MZIMLQVEPVPJHW,COc1cccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)c1,geom_drugs,True,batch2,-4.207743167877197,0.2382165342569351,5.03687047958374,3.860914707183838,-0.727918267250061,1.0184946060180664,0.9765417575836182,0.7976417541503906,0.47826087474823,1.0,1.9984413385391235,0.0,0.0,4.139922618865967,0.5736113786697388,0.0,0.5670320987701416,0.0,0.0,6.0,16.0,3.0,2.0,0.1912499964237213,0.2583501935005188,-4.207743167877197
MZONKCXQSXGSCC-UHFFFAOYSA-N,MZONKCXQSXGSCC,CC1CCCC(C)N1NC(=S)Nc1ccc(OC(F)F)cc1,geom_drugs,True,batch2,-5.4394850730896,0.2735808789730072,2.653947591781616,2.8603062629699707,1.5515727996826172,1.043956995010376,1.0,0.873039960861206,0.6363636255264282,0.0,2.173992156982422,0.0,0.0468348786234855,2.422544002532959,0.8104408383369446,0.0544747710227966,1.0,0.0,0.0,4.0,17.0,4.0,2.0,0.0,0.499589204788208,-5.4394850730896
MZPHBLOUELJFPN-UHFFFAOYSA-O,MZPHBLOUELJFPN,FC(F)(F)c1ccc(N2CCOCC2)c([NH2+]C2=NCCCCC2)c1,geom_drugs,True,batch2,-5.386594772338867,0.2568767666816711,3.970462560653688,4.810998439788818,1.6975014209747314,1.089175581932068,0.9948151707649232,0.845880389213562,0.5416666865348816,1.0,2.066930294036865,0.0,0.0382046289741992,4.129386425018311,0.1864715069532394,0.0948259904980659,0.2282498925924301,0.0,0.0,2.0,15.0,2.0,0.0,0.0,0.2571926116943359,-5.386594772338867
MZPMDVCEFFLUOO-UHFFFAOYSA-O,MZPMDVCEFFLUOO,CC[NH+](CC#CCC(O)(c1ccccc1)c1ccccc1)C(C)C,geom_drugs,True,batch2,-5.3504958152771,0.2662709653377533,2.821859359741211,3.66661524772644,1.803061604499817,1.2031254768371582,1.0,1.0,0.625,1.0,2.005694627761841,0.0,0.0582428015768528,2.991293907165528,0.0426065772771835,0.1177610158920288,0.2102462649345398,0.0,0.0,8.0,29.0,2.0,1.0,0.0,0.2821735441684723,-5.3504958152771
MZRLTHQLKKLCSS-UHFFFAOYSA-O,MZRLTHQLKKLCSS,COc1ccc(CN2C(=O)CN=C2[NH2+]c2ccc(C)cc2C)cc1,geom_drugs,True,batch2,-5.153261661529541,0.2661569714546203,3.537763357162476,4.794486045837402,2.147290229797364,1.0997562408447266,1.0,1.0,0.625,0.0,2.2783873081207275,0.0,0.0341768413782119,4.296750545501709,0.3532743155956268,0.046166930347681,0.6359059810638428,0.0,0.0,8.0,22.0,3.0,0.0,0.0,0.1424780189990997,-5.153261661529541
MZSXGKOSUWHBMT-UHFFFAOYSA-N,MZSXGKOSUWHBMT,N/C(=N\OC(=O)c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-4.850868225097656,0.24066261947155,4.001237392425537,3.4371590614318848,0.7646422982215881,0.946035861968994,0.942353904247284,0.6201061010360718,0.5454545617103577,1.0,1.87658166885376,0.0,0.0024381671100854,6.645547866821289,0.4058581590652466,0.0474272370338439,0.8255754113197327,0.0,0.0,7.0,11.0,5.0,0.0,0.5692856907844543,0.3476750552654266,-4.850868225097656
MZUCGUFYHJDMIU-UHFFFAOYSA-N,MZUCGUFYHJDMIU,CC(=O)NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch2,-3.915625810623169,0.2524022459983825,4.672714710235596,4.985233783721924,1.7681901454925537,1.0460788011550903,1.0,0.7457547783851624,0.5652173757553101,0.0,2.309944629669189,0.0,0.0,7.481119632720947,0.2480106502771377,0.0,0.6411422491073608,0.0,0.0,5.0,14.0,4.0,2.0,0.3033333420753479,0.5672038793563843,-3.915625810623169
MZUGOPKOENUTFX-XNTDXEJSSA-N,MZUGOPKOENUTFX,CN1c2ccccc2C(=O)/C(=C\Nc2ccc(F)cc2)S1(=O)=O,geom_drugs,True,batch2,-4.897023677825928,0.2707881033420563,4.7627716064453125,5.007155418395996,0.7495759725570679,0.9734480381011964,0.8319777846336365,0.7445386648178101,0.4347825944423675,2.0,1.6537137031555176,0.0,0.1639477759599685,3.3108601570129395,0.6608138084411621,0.1644522845745086,1.0,1.0,0.987541675567627,4.0,13.0,1.0,1.0,0.0216000005602836,0.1241567134857177,-4.897023677825928
MZVDBDZUJDCBSC-LICLKQGHSA-N,MZVDBDZUJDCBSC,CN(C)c1cc(N/N=C/c2ccc(Cl)cc2)nc(N(C)C)n1,geom_drugs,True,batch2,-5.543216228485107,0.2432531863451004,2.748934745788574,3.747457504272461,3.086588859558105,1.0353548526763916,1.0,0.9070757627487184,0.5454545617103577,1.0,1.891174793243408,0.0,0.000643192732241,7.001795291900635,0.0,0.0477151311933994,0.4182324111461639,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.1756975203752517,-5.543216228485107
MZWFZPWOMBYKKZ-PKNBQFBNSA-N,MZWFZPWOMBYKKZ,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2ccccc2)s1,geom_drugs,True,batch2,-5.527871131896973,0.2355804741382599,1.0739965438842771,2.1934597492218018,3.364188432693481,1.0013190507888794,1.0,0.5682191252708435,0.6363636255264282,2.0,1.891383171081543,0.0,0.0,3.982768058776856,0.0,0.0,0.4883309602737427,0.0,0.0,2.0,9.0,5.0,2.0,0.6206944584846497,0.2785655558109283,-5.527871131896973
MZWRNXQPXJJJSO-UHFFFAOYSA-N,MZWRNXQPXJJJSO,CC1(C)Cc2nc3sc(C(=O)NCCCO)c(N)c3cc2CS1,geom_drugs,True,batch2,-5.756863594055176,0.2408856749534607,3.5052762031555176,4.568095684051514,2.785428047180176,1.0938494205474854,1.0,1.0,0.5652173757553101,1.0,2.0147740840911865,0.0,0.0,7.738879680633545,0.0469993837177753,0.0,0.2858376502990722,0.0,0.0,9.0,22.0,1.0,0.0,0.0941333323717117,0.2086659073829651,-5.756863594055176
MZXQZQFSQQBJOG-UHFFFAOYSA-N,MZXQZQFSQQBJOG,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccccc1,geom_drugs,True,batch2,-5.161834716796875,0.2458484172821045,0.3517455756664276,1.917850971221924,3.1858606338500977,0.9986810088157654,1.0,1.0,0.8181818127632141,1.0,1.733307957649231,0.0,0.0,4.316067218780518,0.5173628330230713,0.0,1.0,0.0,0.0,7.0,22.0,4.0,3.0,0.3334444463253021,0.2794190347194671,-5.161834716796875
MZZHJYYTODDKDF-UHFFFAOYSA-N,MZZHJYYTODDKDF,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1,geom_drugs,True,batch2,-6.061564922332764,0.24651600420475,3.60698676109314,3.988532304763794,1.3402045965194702,0.9497634172439576,1.0,0.8454599976539612,0.5454545617103577,2.0,1.8010330200195312,0.0,0.0073818871751427,6.0251970291137695,0.3005841970443725,0.0542967319488525,0.7753188610076904,0.0,0.0,6.0,16.0,3.0,3.0,0.4401666522026062,0.125642642378807,-6.061564922332764
MZZSQPIRVIUDFP-UHFFFAOYSA-N,MZZSQPIRVIUDFP,O=C(NC1CCCCC1)N1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch2,-6.846038818359375,0.2557834982872009,2.209764242172241,3.223989248275757,2.957395315170288,1.0766165256500244,1.0,1.0,0.6818181872367859,0.0,2.44130539894104,0.0,0.0099981017410755,4.940957546234131,0.2158578336238861,0.0426605939865112,0.5766609311103821,0.0,0.0,1.0,24.0,3.0,2.0,0.0,0.1485706716775894,-6.846038818359375
NACNNHVAISEEKJ-UHFFFAOYSA-O,NACNNHVAISEEKJ,CCOc1ccc([NH2+]C2=NCC(=O)N2Cc2cccs2)cc1,geom_drugs,True,batch2,-4.351517200469971,0.2565459012985229,3.0739500522613525,3.548291206359864,1.353650450706482,1.0084301233291626,1.0,0.8973469734191895,0.5454545617103577,0.0,2.32031798362732,0.0,0.0036348882131278,5.915465831756592,0.1025756746530532,0.0459321029484272,0.3381825387477875,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1469183564186096,-4.351517200469971
NADHHEKDSYZLQN-UHFFFAOYSA-N,NADHHEKDSYZLQN,O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cncc(Br)c1,geom_drugs,True,batch2,-2.965196132659912,0.2021425068378448,4.935511589050293,5.905234336853027,2.0017218589782715,1.0229103565216064,0.79353928565979,0.6817218661308289,0.4347825944423675,0.0,2.297025680541992,0.0,0.0,8.003985404968262,0.1493120044469833,0.0,0.1145153939723968,0.0,0.0,3.0,11.0,2.0,3.0,0.1739999949932098,0.2494741529226303,-2.965196132659912
NAEMRRRYBSQVFH-UHFFFAOYSA-N,NAEMRRRYBSQVFH,O=C(NNc1ccc([N+](=O)[O-])cc1)C1CC1c1ccccc1,geom_drugs,True,batch2,-5.717381000518799,0.2517198324203491,2.399102210998535,3.606398344039917,3.074448585510254,0.9573046565055848,1.0,1.0,0.6818181872367859,1.0,1.9996775388717647,0.0,0.0,7.9805588722229,0.0,0.0,0.4262034595012665,0.0,0.0,8.0,22.0,3.0,0.0,0.2022500038146972,0.3907550275325775,-5.717381000518799
NAEPNAFHUFJAQM-UHFFFAOYSA-N,NAEPNAFHUFJAQM,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1,geom_drugs,True,batch2,-4.928645610809326,0.2248242199420929,4.616682052612305,5.860744476318359,2.474813938140869,0.9966451525688172,0.9150460958480836,0.7716982960700989,0.4545454680919647,1.0,2.045140027999878,0.0,0.0,7.95656681060791,0.0395146384835243,0.0,0.3896908164024353,0.0,0.0,2.0,15.0,2.0,1.0,0.0,0.1868786811828613,-4.928645610809326
NAINWHJYNPJNMV-UHFFFAOYSA-N,NAINWHJYNPJNMV,Cc1cccc(OCC(=O)N2CCC(N3CCOCC3)CC2)c1,geom_drugs,True,batch2,-5.661208152770996,0.2527536749839782,1.688359618186951,3.173367738723755,2.9535632133483887,1.1041719913482666,1.0,1.0,0.695652186870575,0.0,2.185967206954956,0.0,0.0045538353733718,6.155323505401611,0.0,0.0808504447340965,0.8439308404922485,0.0,0.0,4.0,26.0,3.0,2.0,0.0,0.1806539297103881,-5.661208152770996
NAKPTCJEUFGRFS-UHFFFAOYSA-N,NAKPTCJEUFGRFS,c1ccc2sc(NC3=NCN(C4CCCCCC4)CN3)nc2c1,geom_drugs,True,batch2,-5.215879440307617,0.2529931962490082,4.472090721130371,5.769402027130127,2.166632652282715,1.0822938680648804,1.0,1.0,0.5652173757553101,0.0,2.23823356628418,0.0,0.0041226739995181,5.751577377319336,0.0550424754619598,0.041983887553215,0.4596243500709533,0.0,0.0,7.0,27.0,3.0,0.0,0.0,0.1564100086688995,-5.215879440307617
NARHAGIVSFTMIG-UHFFFAOYSA-O,NARHAGIVSFTMIG,CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)[NH+](C)C,geom_drugs,True,batch2,-4.922974586486816,0.2797562479972839,3.9985556602478014,4.609209537506104,1.7755720615386963,1.0780788660049438,1.0,0.9192217588424684,0.5454545617103577,1.0,1.9103238582611084,0.0,0.085580289363861,4.550172805786133,0.7544466257095337,0.1349894404411316,1.0,0.0,0.0,9.0,17.0,2.0,1.0,0.0,0.1679365783929824,-4.922974586486816
NASQCRQPULOMCM-FLIBITNWSA-N,NASQCRQPULOMCM,COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)NN)cc1OC,geom_drugs,True,batch2,-5.450738430023193,0.2415103018283844,3.556159257888794,4.436083793640137,1.8680671453475952,1.0689032077789309,1.0,0.9970521926879884,0.5416666865348816,1.0,2.046686172485352,0.0,0.0,6.199605941772461,0.3391623497009277,0.0,0.6191419363021851,0.0,0.0,5.0,20.0,3.0,2.0,0.3048571348190307,0.2106585204601287,-5.450738430023193
NAUILPVDRCGUNI-UHFFFAOYSA-N,NAUILPVDRCGUNI,COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(C)CC1,geom_drugs,True,batch2,-4.328714370727539,0.2966339886188507,3.1056272983551025,3.206849813461304,1.2158658504486084,1.105032205581665,1.0,0.9014156460762024,0.6363636255264282,1.0,2.099905490875244,0.0,0.124317742884159,2.6994898319244385,0.4588621854782104,0.1323524415493011,0.2267193645238876,0.0,0.0,14.0,20.0,5.0,2.0,0.0,0.1582803428173065,-4.328714370727539
NAUNIWOZOCONJY-UHFFFAOYSA-N,NAUNIWOZOCONJY,S=C(NCc1ccco1)N1CCC(c2nc3ccccc3o2)CC1,geom_drugs,True,batch2,-5.762554168701172,0.241143599152565,3.3825151920318604,2.1978204250335693,2.425171136856079,1.082064509391785,1.0,1.0,0.625,1.0,1.946577191352844,0.0,0.0,2.1687257289886475,0.220635250210762,0.0,0.0973002836108207,1.0,0.7440874576568604,11.0,21.0,3.0,4.0,0.0,0.1488136053085327,-5.762554168701172
NAVSQDYWJRVZRQ-UHFFFAOYSA-N,NAVSQDYWJRVZRQ,CCN1CCN(C2CCCCC2NS(=O)(=O)c2ccccc2)CC1,geom_drugs,True,batch2,-4.119566917419434,0.2536740005016327,4.798201084136963,5.950039863586426,2.20552921295166,1.1990824937820437,1.0,0.9792460799217224,0.4166666567325592,1.0,1.84937596321106,0.0,0.030233884230256,4.311431407928467,0.0,0.0823460519313812,0.8204225301742554,0.0,0.0,4.0,23.0,2.0,1.0,0.0,0.2490707784891128,-4.119566917419434
NAWFAHJZVQYELZ-UHFFFAOYSA-N,NAWFAHJZVQYELZ,CC(=O)c1cccc(NC(=O)C(C)N2CCc3ccccc3C2)c1,geom_drugs,True,batch2,-5.450448036193848,0.2506958842277527,4.608617305755615,5.463567733764648,3.316646337509156,1.1047168970108032,1.0,1.0,0.5,0.0,2.184435606002808,0.0,0.0,6.65373420715332,0.0690077990293502,0.0,0.671632707118988,0.0,0.0,6.0,23.0,1.0,0.0,0.0,0.1818057298660278,-5.450448036193848
NAWRTAFSXVAZIX-UHFFFAOYSA-N,NAWRTAFSXVAZIX,CCOC(=O)c1ccc(NC(=S)NCCCN2CCCCC2)cc1,geom_drugs,True,batch2,-4.859212875366211,0.2592962086200714,2.080495357513428,3.0785698890686035,2.1407809257507324,1.1958709955215454,1.0,0.7935730814933777,0.5833333134651184,2.0,2.017004013061523,0.0,0.0649362877011299,2.530832529067993,0.7622067332267761,0.0726281702518463,1.0,0.0,0.0,5.0,14.0,4.0,3.0,0.0,0.324480801820755,-4.859212875366211
NAWUVGVTDMMZCQ-UHFFFAOYSA-N,NAWUVGVTDMMZCQ,COc1cc(Nc2ccccc2Cl)c([N+](=O)[O-])nc1[N+](=O)[O-],geom_drugs,True,batch2,-7.10969352722168,0.2941192984580993,1.48887300491333,2.983530759811402,2.735600471496582,0.9074408411979676,1.0,1.0,0.7727272510528564,0.0,2.2720541954040527,0.0,0.0436418168246746,3.9566729068756095,0.3003939092159271,0.0503578372299671,0.585721492767334,0.0,0.0,5.0,17.0,5.0,4.0,0.5595370531082153,0.7010951638221741,-7.10969352722168
NAZMQEVBLHJZJN-UHFFFAOYSA-N,NAZMQEVBLHJZJN,Cc1sc(NC(=O)CSc2nc(N)cc(N)n2)c(C#N)c1C,geom_drugs,True,batch2,-5.539392471313477,0.2256062179803848,2.901371479034424,4.285157203674316,2.720542907714844,1.001060962677002,1.0,0.520400881767273,0.5909090638160706,3.0,1.7022064924240112,0.0,0.0,4.488365650177002,0.1655140668153762,0.0,0.916007936000824,0.0,0.0,3.0,9.0,6.0,2.0,1.0,0.2187250256538391,-5.539392471313477
NBAPZTQKBHEQEF-UHFFFAOYSA-N,NBAPZTQKBHEQEF,CCN(CC)c1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,geom_drugs,True,batch2,-5.85638427734375,0.2494188100099563,3.4534387588500977,2.6139063835144043,2.0875368118286133,1.1584515571594238,1.0,0.94516521692276,0.5833333134651184,1.0,2.099149227142334,0.0,0.0204961821436882,6.018558025360107,0.5740348100662231,0.1493519842624664,0.1416170448064804,0.0,0.0,10.0,18.0,4.0,3.0,0.0,0.1840780824422836,-5.85638427734375
NBCOXONDCOLSMW-UHFFFAOYSA-N,NBCOXONDCOLSMW,CCN(CC)CCN1CNC(=S)N(c2ccccc2OC)C1,geom_drugs,True,batch2,-5.211659908294678,0.2688561379909515,2.416989803314209,3.442150592803955,1.898240685462952,1.1122580766677856,1.0,1.0,0.5909090638160706,1.0,1.9460008144378664,0.0,0.0628206506371498,3.406181812286377,0.0699660331010818,0.1269837021827697,0.2807927131652832,0.0,0.0,7.0,24.0,4.0,3.0,0.0,0.1785754859447479,-5.211659908294678
NBCPNQGOYNJJFV-UHFFFAOYSA-N,NBCPNQGOYNJJFV,COc1cccc(C(=O)C2CCCN(C3CCOCC3)C2)c1,geom_drugs,True,batch2,-6.0198845863342285,0.2610142230987549,1.3267062902450562,2.434246063232422,3.198619842529297,1.058924674987793,1.0,1.0,0.6818181872367859,0.0,2.213734865188598,0.0,0.0203531142324209,5.041391849517822,0.0,0.095017597079277,0.6191598176956177,0.0,0.0,4.0,26.0,3.0,1.0,0.0,0.1667660772800445,-6.0198845863342285
NBIVRGLKGOPAIK-UHFFFAOYSA-N,NBIVRGLKGOPAIK,CN(C)CCNC(=O)c1nn(C)c2c1CCc1ccccc1-2,geom_drugs,True,batch2,-4.782392501831055,0.2722434997558594,3.139051675796509,4.223923206329346,2.17945408821106,1.029132604598999,1.0,1.0,0.6363636255264282,0.0,2.265246629714966,0.0,0.0420076213777065,2.177581310272217,0.2868472039699554,0.1091074645519256,0.5843722820281982,0.0,0.0,4.0,22.0,5.0,2.0,0.0,0.148371934890747,-4.782392501831055
NBJBXFLLQSQLPV-UHFFFAOYSA-N,NBJBXFLLQSQLPV,COc1ccc(CCC(C)NCc2ccc(C(F)(F)F)cc2)cc1,geom_drugs,True,batch2,-5.353762626647949,0.2414598613977432,3.930114984512329,5.070635795593262,3.187532901763916,1.112057328224182,1.0,1.0,0.5,1.0,1.924485445022583,0.0,0.0019340481376275,6.71058464050293,0.0,0.0842520967125892,1.0,0.0,0.0,7.0,26.0,1.0,2.0,0.0,0.1654715836048126,-5.353762626647949
NBJVCTQBIHIHGE-UHFFFAOYSA-N,NBJVCTQBIHIHGE,CC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1,geom_drugs,True,batch2,-4.801409721374512,0.2342585027217865,3.06740140914917,2.1819493770599365,1.018337607383728,1.0162006616592407,1.0,0.8932783007621765,0.6363636255264282,2.0,1.9291629791259768,0.0,0.0,3.573703527450561,0.4675540924072265,0.0,0.7845423817634583,0.0,0.0,12.0,16.0,3.0,2.0,0.0,0.2718642055988312,-4.801409721374512
NBPNAMVUWVUGLJ-UHFFFAOYSA-N,NBPNAMVUWVUGLJ,O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.988915920257568,0.2607916295528412,2.0389304161071777,3.4930737018585205,2.40523648262024,1.0496057271957395,1.0,1.0,0.6818181872367859,0.0,2.320778608322144,0.0,0.0190050285309553,5.503262996673584,0.0,0.1431804746389389,0.4122856259346008,0.0,0.0,3.0,25.0,3.0,1.0,0.0,0.1734584718942642,-5.988915920257568
NBQUAKXLTFLOAI-UHFFFAOYSA-N,NBQUAKXLTFLOAI,O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCC1CCCO1,geom_drugs,True,batch2,-5.390716075897217,0.320602536201477,3.8177435398101807,4.33659029006958,1.293964147567749,1.0155699253082275,1.0,1.0,0.5909090638160706,0.0,2.153916120529175,0.0,0.1473202109336853,2.829559326171875,0.3932477831840515,0.1524619460105896,0.9735934734344482,0.0,0.0,8.0,21.0,3.0,2.0,0.1404999941587448,0.603656530380249,-5.390716075897217
NBRKDVRDARBNRM-UHFFFAOYSA-N,NBRKDVRDARBNRM,CCCCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,geom_drugs,True,batch2,-5.645493984222412,0.2500938773155212,0.514472246170044,2.172604322433472,2.91592788696289,1.187268853187561,1.0,1.0,0.6666666865348816,0.0,2.101490974426269,0.0,0.0,5.15625,0.2601918578147888,0.0,0.5112379193305969,0.0,0.0,16.0,22.0,4.0,2.0,0.1080000028014183,0.1771122217178344,-5.645493984222412
NBWKMXREYMZDEI-UHFFFAOYSA-N,NBWKMXREYMZDEI,CCOC(=O)C1CCN(Cc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch2,-4.74798583984375,0.2749154269695282,3.735661268234253,4.208282947540283,1.336423397064209,1.0025233030319214,1.0,0.953302562236786,0.5,0.0,2.3121562004089355,0.0,0.0432304553687572,3.897773265838623,0.5061672925949097,0.0488261990249156,1.0,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.1262993514537811,-4.74798583984375
NBYVHZCBQXBVFZ-UHFFFAOYSA-N,NBYVHZCBQXBVFZ,CC(NCc1nc2ccccc2n1C)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,-6.2036638259887695,0.2468343079090118,4.43472957611084,5.496714115142822,3.1050119400024414,1.1550967693328855,1.0,0.8973469734191895,0.5,1.0,1.8210673332214355,0.0,0.0147152468562126,5.458695411682129,0.0,0.1053678318858146,0.3659683167934418,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.1482410430908203,-6.2036638259887695
NBZALXVSQHNHAD-UHFFFAOYSA-N,NBZALXVSQHNHAD,Nc1cccc(C(=O)NCCNC(=O)c2cccc(N)c2)c1,geom_drugs,True,batch2,-4.162165641784668,0.2266230285167694,2.6582937240600586,1.617192268371582,1.3670177459716797,0.9915985465049744,1.0,0.94516521692276,0.6363636255264282,3.0,1.9521217346191408,0.0,0.0,4.526914119720459,0.7267658114433289,0.0,0.2024468034505844,1.0,0.4228177964687347,7.0,18.0,4.0,4.0,0.558222234249115,0.2334474474191665,-4.162165641784668
NBZBKNQATXSMDF-UHFFFAOYSA-N,NBZBKNQATXSMDF,CCCCCCn1c(=O)[nH]c2nc3cc(N)c(C)cc3nc2c1=O,geom_drugs,True,batch2,-4.5159125328063965,0.2700614035129547,1.3718266487121582,1.2602618932724,2.8555779457092285,1.0752688646316528,1.0,0.94516521692276,0.6666666865348816,0.0,2.408719301223755,0.0,0.0416442826390266,2.6519148349761963,0.7891343832015991,0.04489216953516,0.6923970580101013,0.0,0.0,2.0,18.0,6.0,2.0,0.6665714383125305,0.1337990462779998,-4.5159125328063965
NCCREFDYOVYRJL-UHFFFAOYSA-N,NCCREFDYOVYRJL,Cc1ccc(NC2CCCN(C(=O)Cc3nonc3C)C2)cc1C,geom_drugs,True,batch2,-5.5154314041137695,0.2304329425096511,4.287487030029297,4.581621646881104,1.937835693359375,1.1254479885101318,1.0,1.0,0.5,2.0,2.0300393104553223,0.0,0.0,7.392154693603516,0.1859000772237777,0.0,0.1625037491321563,0.0,0.0,8.0,24.0,1.0,1.0,0.0312777794897556,0.1422533392906189,-5.5154314041137695
NCHZLYXRPCLWNK-UHFFFAOYSA-N,NCHZLYXRPCLWNK,O=C(Nc1ccccc1N1CCOCC1)c1csc2c1CCCC2,geom_drugs,True,batch2,-5.045215606689453,0.2505845725536346,3.3689279556274414,3.462819576263428,1.2759532928466797,1.1124300956726074,1.0,0.9711086750030518,0.5416666865348816,0.0,2.2362308502197266,0.0,0.0,3.7376558780670166,0.0,0.0,0.3608697652816772,0.0,0.0,10.0,18.0,2.0,3.0,0.0,0.1841622292995453,-5.045215606689453
NCICFNVNQYOTNT-UHFFFAOYSA-N,NCICFNVNQYOTNT,Cn1c(NNC(=O)c2ccc(C(C)(C)C)cc2)cc(=O)n(C)c1=O,geom_drugs,True,batch2,-6.074793338775635,0.2506186962127685,4.9133405685424805,4.859286785125732,1.6346582174301147,1.1026523113250732,1.0,0.6241747736930847,0.5,1.0,2.0495612621307373,0.0,0.0219774972647428,3.267200469970703,0.0,0.0440046489238739,0.4574860036373138,0.0,0.0,3.0,13.0,6.0,0.0,0.3589999973773956,0.1929104477167129,-6.074793338775635
NCJJLRANBARYRC-UHFFFAOYSA-O,NCJJLRANBARYRC,CCc1ccc(OCCOCC(O)C[NH2+]C2CCCC2)cc1,geom_drugs,True,batch2,-5.129652976989746,0.2314817905426025,3.013054609298706,3.90300726890564,2.640429735183716,1.1284013986587524,1.0,1.0,0.5909090638160706,2.0,1.8419147729873653,0.0,0.0023950554896146,6.883026123046875,0.0,0.1422696709632873,1.0,0.0,0.0,9.0,24.0,2.0,2.0,0.0,0.2536048293113708,-5.129652976989746
NCKYQEWGHOIVAA-UHFFFAOYSA-N,NCKYQEWGHOIVAA,O=C(Nc1ccccc1N1CCCC1)c1cc(Cl)ccc1Cl,geom_drugs,True,batch2,-4.395823955535889,0.2110716104507446,4.883735179901123,5.199277400970459,0.8418181538581848,1.0211325883865356,0.8687461018562317,0.7198113203048706,0.4545454680919647,1.0,1.7459611892700195,0.0,0.0,5.104465007781982,0.3893862068653106,0.0,0.7307345271110535,0.0,0.0,1.0,13.0,2.0,1.0,0.0,0.1675823330879211,-4.395823955535889
NCLYBYYGNAYUJB-UHFFFAOYSA-N,NCLYBYYGNAYUJB,CC(C)CC(=O)NC(=S)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch2,-4.945362567901611,0.2413432449102401,1.4950295686721802,2.1428589820861816,2.970529317855835,1.0744946002960205,1.0,0.9711086750030518,0.6363636255264282,1.0,1.997755527496338,0.0,0.0,5.3068528175354,0.5072292685508728,0.0,0.3863965570926666,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.1953887343406677,-4.945362567901611
NCPHHYWEMBBLFI-UHFFFAOYSA-N,NCPHHYWEMBBLFI,CC(C)C(=O)Nc1ccccc1N1CCN(S(C)(=O)=O)CC1,geom_drugs,True,batch2,-5.689760208129883,0.241625040769577,3.916769742965698,4.473242282867432,1.893562912940979,1.0653764009475708,1.0,0.753892183303833,0.5,1.0,2.0710155963897705,0.0,0.0,6.759859561920166,0.3598659932613373,0.0,0.693774402141571,0.0,0.0,2.0,18.0,4.0,2.0,0.1080000028014183,0.1309691220521927,-5.689760208129883
NCPKQIBFJUKLNI-UHFFFAOYSA-N,NCPKQIBFJUKLNI,O=C(CN1CCN(c2ccccn2)CC1)NCCc1ccccc1,geom_drugs,True,batch2,-6.236052989959717,0.2682549059391022,3.912477493286133,4.450709342956543,1.9212852716445925,1.125734806060791,1.0,0.9751774072647096,0.5,1.0,1.9608395099639893,0.0,0.06183298304677,4.936076641082764,0.3088796734809875,0.131358116865158,0.9576905369758606,0.0,0.0,8.0,21.0,3.0,1.0,0.0,0.2248033732175827,-6.236052989959717
NCPOCSSDFMPHIS-UHFFFAOYSA-N,NCPOCSSDFMPHIS,CN(C(=O)c1ccncc1)C1CCCN(Cc2ccccc2F)C1,geom_drugs,True,batch2,-6.079026222229004,0.258823812007904,2.6335103511810303,3.708556652069092,3.0674962997436523,1.1002724170684814,1.0,1.0,0.6666666865348816,0.0,2.4403371810913086,0.0,0.017900638282299,5.503231525421143,0.0,0.1348553150892257,0.6673918962478638,0.0,0.0,2.0,26.0,4.0,1.0,0.0,0.1581227779388427,-6.079026222229004
NCUODXILFTXELX-UHFFFAOYSA-O,NCUODXILFTXELX,O=C(C[NH+]1CCSC1=NCc1ccccc1)c1ccccc1,geom_drugs,True,batch2,-5.560890197753906,0.282772034406662,3.033642053604126,4.377161979675293,2.264044046401977,1.035727620124817,1.0,1.0,0.6818181872367859,0.0,2.1882448196411133,0.0,0.0662879571318626,4.305504322052002,0.4370854198932647,0.0899760127067565,0.8768211007118225,0.0,0.0,4.0,19.0,3.0,0.0,0.0,0.1497287303209304,-5.560890197753906
NDAPSSVOIVJURB-VXLYETTFSA-N,NDAPSSVOIVJURB,Fc1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1,geom_drugs,True,batch2,-5.898524761199951,0.2528623938560486,4.13273811340332,2.920133352279663,0.1957707405090332,0.9513978362083436,1.0,0.8495286703109741,0.5909090638160706,1.0,1.8920056819915767,0.0,0.0,4.034129619598389,0.6063550710678101,0.0,0.7817236185073853,0.0,0.0,2.0,18.0,5.0,2.0,0.036666665226221,0.4063150286674499,-5.898524761199951
NDDAHWYSQHTHNT-JTQLQIEISA-N,NDDAHWYSQHTHNT,C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,geom_drugs,True,batch2,-5.140491008758545,0.2398420572280883,4.950556755065918,5.593997955322266,1.0955262184143066,1.0789676904678345,0.994481086730957,0.6557783484458923,0.5,1.0,2.0205118656158447,0.0,0.0,5.491980075836182,0.3411999940872192,0.0,0.7437744140625,0.0,0.0,2.0,10.0,3.0,0.0,0.2708333432674408,0.1333533376455307,-5.140491008758545
NDDAHWYSQHTHNT-UHFFFAOYSA-N,NDDAHWYSQHTHNT,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,geom_drugs,True,batch2,-5.140491008758545,0.2398791015148162,4.950556755065918,5.593997955322266,1.0955262184143066,1.077562689781189,0.994481086730957,0.6557783484458923,0.5,1.0,2.0205118656158447,0.0,0.0,5.491980075836182,0.3411999940872192,0.0,0.7437744140625,0.0,0.0,2.0,10.0,3.0,0.0,0.2708333432674408,0.1333533376455307,-5.140491008758545
NDDSZOUTLURYTL-UHFFFAOYSA-N,NDDSZOUTLURYTL,CCOc1cc(CNc2ccc3c(c2)CCC3)ccc1OC,geom_drugs,True,batch2,-5.99641752243042,0.2425726056098938,2.9856321811676025,4.210148334503174,2.931467056274414,1.0426093339920044,1.0,1.0,0.5909090638160706,1.0,1.898202538490296,0.0,0.0,7.516708850860596,0.0,0.0,0.2001255750656128,0.0,0.0,4.0,24.0,1.0,1.0,0.0,0.1389560103416443,-5.99641752243042
NDESNAGGEMBXFS-UHFFFAOYSA-O,NDESNAGGEMBXFS,Cc1ccc(OCCCC[NH+]2CCCC(C)C2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-5.944201469421387,0.2577249705791473,1.5938786268234253,2.5288052558898926,3.205128192901612,1.0941648483276367,1.0,1.0,0.6363636255264282,1.0,1.89876401424408,0.0,0.0374342091381549,2.601436853408813,0.0505090020596981,0.0818838328123092,0.8440349102020264,0.0,0.0,4.0,21.0,4.0,1.0,0.0,0.1733630746603012,-5.944201469421387
NDHQXIIVAUUZKN-UHFFFAOYSA-N,NDHQXIIVAUUZKN,COc1ccc(CN2CCNC(=O)C2CC(=O)O)c(OC)c1,geom_drugs,True,batch2,-3.768510818481445,0.3164950311183929,3.4114580154418945,2.24302339553833,0.8987982869148254,1.0040717124938965,1.0,1.0,0.5909090638160706,1.0,2.099021673202514,0.0,0.158184066414833,3.50296401977539,0.7673813104629517,0.1618558466434478,0.3050199151039123,0.0,0.0,8.0,24.0,3.0,5.0,0.2007142901420593,0.2191364169120788,-3.768510818481445
NDJUDXUDSBCCCO-UHFFFAOYSA-N,NDJUDXUDSBCCCO,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCOCC3)cc12,geom_drugs,True,batch2,-5.429741382598877,0.2787697613239288,0.97633296251297,1.88027572631836,2.8725838661193848,1.1578494310379028,1.0,1.0,0.5833333134651184,1.0,1.7825969457626345,0.0,0.0857139974832534,4.346757411956787,0.6702582240104675,0.1190780624747276,0.6432768702507019,0.0,0.0,9.0,20.0,3.0,3.0,0.0,0.1348568499088287,-5.429741382598877
NDLABIRJJDRIQU-SRZZPIQSSA-N,NDLABIRJJDRIQU,O=C(CN1CCCc2ccccc21)N/N=C/c1ccc(F)cc1F,geom_drugs,True,batch2,-6.114181041717529,0.2429002225399017,2.9314088821411133,3.703402757644653,1.6769535541534424,1.0364731550216677,1.0,0.9208582043647766,0.5833333134651184,1.0,2.083045721054077,0.0,0.0,5.0686235427856445,0.1669265478849411,0.0,0.8034522533416748,0.0,0.0,1.0,16.0,3.0,0.0,0.0,0.2264474779367447,-6.114181041717529
NDMWZLKZJLVEAZ-UHFFFAOYSA-N,NDMWZLKZJLVEAZ,Cn1cc(CCC(=O)N2CCCC(Nc3ccc(F)cc3)C2)cn1,geom_drugs,True,batch2,-5.741568088531494,0.2306440323591232,3.513827323913574,4.029040336608887,1.2623790502548218,1.108157753944397,1.0,1.0,0.5833333134651184,2.0,2.0461699962615967,0.0,0.0,3.268175840377808,0.0,0.0,0.7089874148368835,0.0,0.0,5.0,24.0,4.0,1.0,0.0,0.150891900062561,-5.741568088531494
NDNLOGFEEIBEMS-UHFFFAOYSA-N,NDNLOGFEEIBEMS,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch2,-5.504236221313477,0.2749517560005188,1.6595301628112793,3.087472438812256,2.1885225772857666,0.913118302822113,1.0,0.9410965442657472,0.8181818127632141,1.0,2.051585912704468,0.0,0.0273662433028221,3.4756112098693848,0.513218104839325,0.0278909057378768,1.0,0.0,0.0,3.0,15.0,6.0,1.0,0.4754999876022339,0.0979884043335914,-5.504236221313477
NDQMXJGIRLZKDY-GVXVVHGQSA-O,NDQMXJGIRLZKDY,CC[C@H](C)[C@@H](C(=O)N1CCNCC1)n1cc([C@@H]([NH3+])CO)nn1,geom_drugs,True,batch2,-6.599819660186768,0.2651439607143402,0.9088884592056274,1.9533884525299072,3.261206865310669,1.082064509391785,1.0,1.0,0.8181818127632141,1.0,2.0083367824554443,0.0,0.0533341169357299,2.021455764770508,0.0,0.150952473282814,0.6162099838256836,0.0,0.0,13.0,27.0,6.0,3.0,0.6365000009536743,0.279479831457138,-6.599819660186768
NDSKNSYQFVBUKC-UHFFFAOYSA-N,NDSKNSYQFVBUKC,CCCN1CC2CCCC3(C1)C(=O)NC1(CCCCC1)N=C23,geom_drugs,True,batch2,-4.335975170135498,0.2805377840995788,4.998412609100342,5.804102420806885,1.7752522230148315,1.0849605798721311,0.9629113078117372,0.8754721879959106,0.409090906381607,0.0,2.2174787521362305,0.0,0.0860785916447639,2.731764793395996,0.6938083171844482,0.0909283384680748,1.0,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.1341018825769424,-4.335975170135498
NDTLIXTXZSLPIO-UHFFFAOYSA-N,NDTLIXTXZSLPIO,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,geom_drugs,True,batch2,-6.019800186157227,0.3025954663753509,2.095468044281006,3.1562485694885254,2.6688199043273926,1.1372042894363403,1.0,1.0,0.6818181872367859,0.0,2.180234432220459,0.0,0.1161499395966529,3.574467897415161,0.611264705657959,0.1202939674258232,1.0,0.0,0.0,9.0,24.0,3.0,1.0,0.0,0.1883355230093002,-6.019800186157227
NDVOXAWNJXIRLQ-UHFFFAOYSA-N,NDVOXAWNJXIRLQ,CCOC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch2,-5.504539489746094,0.2607350647449493,3.283992052078247,3.6248719692230233,1.1446096897125244,0.9685447812080384,1.0,1.0,0.6363636255264282,0.0,2.10243558883667,0.0,0.0021302453242242,6.711434841156006,0.5008302927017212,0.046468798071146,0.6421956419944763,0.0,0.0,2.0,19.0,3.0,4.0,0.0,0.1494049429893493,-5.504539489746094
NDZBJQPEBQEDNN-UHFFFAOYSA-N,NDZBJQPEBQEDNN,CCCCCCCC(O)CC(CC1CCCCC1)C(=O)NN,geom_drugs,True,batch2,-4.413030624389648,0.2300448268651962,4.67691707611084,5.578437328338623,2.434277296066284,1.2149391174316406,1.0,1.0,0.409090906381607,2.0,1.9588419198989868,0.0,0.0,6.839794635772705,0.1357695758342743,0.0,0.661065936088562,0.0,0.0,10.0,24.0,1.0,1.0,0.0639583319425582,0.1445424109697342,-4.413030624389648
NEAUFXJUOGPPIH-UHFFFAOYSA-N,NEAUFXJUOGPPIH,O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1ccccc1Cl,geom_drugs,True,batch2,-7.381114482879639,0.2430436015129089,2.73427963256836,3.654885292053223,2.4006948471069336,1.0339784622192385,1.0,0.94516521692276,0.6666666865348816,1.0,1.8233962059021,0.0,0.0,5.472578048706055,0.3299090564250946,0.0,0.8234073519706726,0.0,0.0,4.0,18.0,6.0,0.0,0.3084999918937683,0.1786622554063797,-7.381114482879639
NEBPCHVKKHQZPO-UHFFFAOYSA-N,NEBPCHVKKHQZPO,OCCC1CN(CC2CC2)CCN1Cc1ccc(F)c(F)c1,geom_drugs,True,batch2,-6.508706092834473,0.2355225831270218,3.527321577072144,4.877345085144043,2.42004656791687,1.0534193515777588,1.0,1.0,0.5909090638160706,2.0,1.680109977722168,0.0,0.0076626455411314,6.530599117279053,0.0,0.1226800456643104,0.7990050911903381,1.0,0.781728208065033,7.0,22.0,1.0,1.0,0.0,0.2304702252149582,-6.508706092834473
NEECBCIDWXRODK-UHFFFAOYSA-N,NEECBCIDWXRODK,CCOC(=O)c1c(C)[nH]c(C2=NNC(=NC3CC3)SC2)c1C,geom_drugs,True,batch2,-6.256793975830078,0.2436061650514602,2.950716733932495,3.499364137649536,1.5363693237304688,1.037964105606079,1.0,0.9192217588424684,0.6818181872367859,1.0,1.8307418823242188,0.0,0.0017528148600831,6.823018550872803,0.3024992346763611,0.0466554015874862,0.5000262260437012,0.0,0.0,3.0,17.0,4.0,2.0,0.2093333303928375,0.2458599358797073,-6.256793975830078
NEFKVRDLCZFKED-UHFFFAOYSA-N,NEFKVRDLCZFKED,CCN(CC)c1cc(C)c2cc(NC(=O)CNC(C)=O)ccc2n1,geom_drugs,True,batch2,-4.972810745239258,0.253399908542633,4.08959436416626,3.90467381477356,0.8654345273971558,1.1278280019760132,1.0,0.9192217588424684,0.5833333134651184,0.0,2.3247220516204834,0.0,0.0066453968174755,6.595265865325928,0.3793636858463287,0.1186149343848228,0.5216909646987915,0.0,0.0,5.0,17.0,4.0,2.0,0.1592222154140472,0.198912426829338,-4.972810745239258
NEMGRZFTLSKBAP-LBPRGKRZSA-O,NEMGRZFTLSKBAP,C[C@H]([NH2+]Cc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,geom_drugs,True,batch2,-6.142562389373779,0.2342292219400406,0.8093152642250061,1.4972530603408811,3.414130926132202,1.016573429107666,1.0,1.0,0.6363636255264282,2.0,1.8421777486801147,0.0,0.0,6.054479122161865,0.3943062126636505,0.0,0.6814236044883728,0.0,0.0,10.0,21.0,2.0,3.0,0.0744166672229766,0.1086214333772659,-6.142562389373779
NEOSSPVSHVYLME-UHFFFAOYSA-N,NEOSSPVSHVYLME,CC(=O)c1cccc(CN2CCN(CC=C(C)C)C(CCO)C2)c1,geom_drugs,True,batch2,-5.56849479675293,0.291126400232315,1.9536770582199097,3.203660249710083,2.2629847526550293,1.2113548517227173,1.0,1.0,0.625,1.0,1.924676775932312,0.0,0.1135043799877166,4.086008548736572,0.5919618606567383,0.1381160318851471,0.9993066787719728,0.0,0.0,11.0,27.0,2.0,1.0,0.0,0.1895734518766403,-5.56849479675293
NERJZUSCPGEKKA-UHFFFAOYSA-N,NERJZUSCPGEKKA,O=C(CCC(=O)c1cccs1)Nc1ccc(N2CCCCC2)cc1,geom_drugs,True,batch2,-4.813903331756592,0.2404251843690872,1.458241581916809,3.154850006103516,2.5154740810394287,1.1262222528457642,1.0,0.9711086750030518,0.5833333134651184,1.0,2.0598864555358887,0.0,0.0,4.349528789520264,0.0,0.0,0.2989391088485718,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.1043371856212616,-4.813903331756592
NERMGOLFRVSVAQ-UHFFFAOYSA-N,NERMGOLFRVSVAQ,CC(C)OC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N,geom_drugs,True,batch2,-5.730232238769531,0.2624707221984863,2.703604459762573,3.490681409835815,2.1272506713867188,1.1689748764038086,1.0,0.7457547783851624,0.625,0.0,2.1174449920654297,0.0,0.0273789130151271,1.830483675003052,0.564636766910553,0.0437576696276664,1.0,0.0,0.0,8.0,14.0,6.0,2.0,0.3838333189487457,0.2006194144487381,-5.730232238769531
NESZUUSZWXHIBH-UHFFFAOYSA-N,NESZUUSZWXHIBH,COc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1OC,geom_drugs,True,batch2,-4.997435092926025,0.2302107959985733,3.423305034637451,4.5201921463012695,2.7479686737060547,1.155412197113037,1.0,0.8714034557342529,0.5416666865348816,2.0,1.977046012878418,0.0,0.0,4.824127197265625,0.0,0.0,0.1774032562971115,0.0,0.0,4.0,17.0,3.0,3.0,0.0,0.1879617422819137,-4.997435092926025
NEUSVAOJNUQRTM-UHFFFAOYSA-N,NEUSVAOJNUQRTM,CCCCCCCCCCCCCCCC[n+]1ccccc1,geom_drugs,True,batch2,-3.2235944271087646,0.2342555969953537,4.707669258117676,4.953768730163574,1.3886933326721191,1.2570035457611084,0.9369677901268004,0.8754721879959106,0.409090906381607,0.0,2.1459639072418213,0.0,0.0,2.335978746414185,0.0,0.0,0.3435201644897461,0.0,0.0,7.0,19.0,1.0,0.0,0.0,0.1742247194051742,-3.2235944271087646
NEWYVECYIRUPJC-UHFFFAOYSA-N,NEWYVECYIRUPJC,CC(=O)c1ccc(N2CCN(CC(O)c3ccccc3)CC2)cc1,geom_drugs,True,batch2,-6.749719142913818,0.2403728067874908,0.8798875212669373,2.5043318271636963,2.973012208938598,1.131813645362854,1.0,1.0,0.7083333134651184,1.0,1.718754768371582,0.0,0.0,3.719117164611816,0.6518269181251526,0.0,1.0,1.0,0.3359175026416778,5.0,27.0,3.0,2.0,0.0,0.2247873246669769,-6.749719142913818
NEYKIJZWZYMNKF-JXMROGBWSA-N,NEYKIJZWZYMNKF,O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch2,-5.236403465270996,0.2507306933403015,0.9047833681106568,1.013537883758545,2.7912468910217285,1.1025376319885254,1.0,1.0,0.8333333134651184,0.0,2.2487266063690186,0.0,0.0,1.43259596824646,0.695443332195282,0.0,1.0,0.0,0.0,16.0,30.0,4.0,3.0,0.0,0.3609538674354553,-5.236403465270996
NEYNGVZPWCJUMP-XBXARRHUSA-O,NEYNGVZPWCJUMP,C/C=C/c1ccc(OCCCCN2CC[NH+](CC)CC2)c(OC)c1,geom_drugs,True,batch2,-4.774287700653076,0.3071669042110443,1.1530017852783203,1.2270662784576416,2.442244052886963,1.2461649179458618,1.0,1.0,0.6666666865348816,0.0,2.2275583744049072,0.0,0.1269960254430771,3.545649528503418,0.7592186331748962,0.1308464109897613,1.0,0.0,0.0,7.0,29.0,3.0,3.0,0.0,0.097293883562088,-4.774287700653076
NEZRLPMMZSHZIU-UHFFFAOYSA-N,NEZRLPMMZSHZIU,Cc1cccc(C)c1NC(=O)CN(C)c1ccc(C(F)(F)F)cn1,geom_drugs,True,batch2,-5.625651836395264,0.2541105151176452,0.4220417141914367,1.7886837720870972,3.141809463500977,1.0492329597473145,1.0,1.0,0.7083333134651184,0.0,2.209709644317627,0.0,0.0041208756156265,5.209548473358154,0.4972252249717712,0.0113094309344887,0.1760478615760803,0.0,0.0,5.0,24.0,4.0,2.0,0.0,0.1496219187974929,-5.625651836395264
NFBDXWPADNGGCZ-UHFFFAOYSA-N,NFBDXWPADNGGCZ,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccc(Cl)cc1,geom_drugs,True,batch2,-4.324679374694824,0.2595296502113342,4.1228532791137695,4.725635051727295,1.7442783117294312,1.0408315658569336,0.9928296208381652,0.7935730814933777,0.5,0.0,2.254047155380249,0.0,0.019240628927946,5.124125003814697,0.5926817655563354,0.0485497191548347,0.7896767258644104,0.0,0.0,5.0,14.0,3.0,4.0,0.2867499887943268,0.2534067928791046,-4.324679374694824
NFDRPXJGHKJRLJ-UHFFFAOYSA-N,NFDRPXJGHKJRLJ,O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,geom_drugs,True,batch2,-0.993295967578888,0.2307668477296829,4.729797840118408,5.221733093261719,1.0238152742385864,1.160430073738098,1.0,0.4766512811183929,0.4583333432674408,2.0,1.9630093574523928,0.0,0.0012904715258628,7.118470668792725,0.0858325436711311,0.1199119389057159,0.3237196207046509,0.0,0.0,2.0,11.0,5.0,5.0,1.0,1.0,-0.993295967578888
NFEWLSJQKKWJHM-UHFFFAOYSA-N,NFEWLSJQKKWJHM,O=C(CCc1ccccc1)NC(=S)Nc1ccc2c(c1)C(=O)OC2,geom_drugs,True,batch2,-5.005487442016602,0.1978392004966735,6.040467262268066,6.335554599761963,2.444775581359864,1.056659460067749,0.8235852122306824,0.8235852122306824,0.3333333432674408,1.0,1.7629424333572388,0.0,1.68878187878363e-07,10.29600715637207,0.3274143636226654,0.0495012514293193,0.7408308982849121,0.0,0.0,4.0,17.0,0.0,2.0,0.0,0.3322701752185821,-5.005487442016602
NFFDKGBHPMHXAA-UHFFFAOYSA-N,NFFDKGBHPMHXAA,Cc1cc(C)nc(N2CCCC(C(=O)Nc3cccc(Cl)c3)C2)n1,geom_drugs,True,batch2,-4.797160625457764,0.2032911628484726,4.342330455780029,3.471525192260742,0.9087930917739868,1.116071701049805,0.85101318359375,0.7076653242111206,0.4166666567325592,1.0,2.033485651016236,0.0,0.0,3.2688002586364746,0.5574788451194763,0.0,0.7867156267166138,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.171222299337387,-4.797160625457764
NFGUWEKKKKXKOM-PXLXIMEGSA-N,NFGUWEKKKKXKOM,C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc(F)cc1,geom_drugs,True,batch2,-5.997556686401367,0.2825065553188324,1.9182907342910769,3.0180585384368896,2.971874713897705,1.1272830963134766,1.0,1.0,0.625,0.0,2.2339541912078857,0.0,0.0713151320815086,4.777914047241211,0.3533206284046173,0.1328953355550766,0.8363608717918396,0.0,0.0,5.0,25.0,3.0,0.0,0.0,0.1598522365093231,-5.997556686401367
NFKBCJKYYLOKHN-UHFFFAOYSA-N,NFKBCJKYYLOKHN,CC(=O)N1CC2(NC(=O)c3ccccc3N2)c2ccccc21,geom_drugs,True,batch2,-7.038900852203369,0.2677450776100158,2.663058519363404,1.7381619215011597,1.7591776847839355,0.9301505088806152,1.0,1.0,0.7272727489471436,0.0,2.1647050380706787,0.0,0.0,2.8195483684539795,0.0,0.0,0.702865719795227,1.0,0.7382293343544006,8.0,19.0,4.0,3.0,0.019200000911951,0.306234061717987,-7.038900852203369
NFMFEJZSGDREAX-UHFFFAOYSA-N,NFMFEJZSGDREAX,COc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c(OC)c1,geom_drugs,True,batch2,-6.66849946975708,0.2695995569229126,1.1010534763336182,2.701474905014038,2.9439451694488525,1.1050035953521729,1.0,1.0,0.75,0.0,2.251970052719116,0.0,0.042018037289381,5.462234020233154,0.4684912264347076,0.1510369777679443,0.6188142895698547,0.0,0.0,7.0,23.0,5.0,5.0,0.0,0.1292627900838852,-6.66849946975708
NFPHDSCYIDUVIT-UHFFFAOYSA-N,NFPHDSCYIDUVIT,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cc(Br)ccc1Cl,geom_drugs,True,batch2,-5.445558547973633,0.2814669907093048,1.5400738716125488,2.781942129135132,2.248841524124145,1.158795714378357,1.0,1.0,0.5833333134651184,1.0,2.051764488220215,0.0,0.0917180627584457,1.8813419342041016,0.9302810430526732,0.14166060090065,1.0,0.0,0.0,8.0,21.0,3.0,2.0,0.0,0.1803508251905441,-5.445558547973633
NFSMEYMZCSXINM-UHFFFAOYSA-N,NFSMEYMZCSXINM,COc1ccc(-c2cc(C#N)nc(N3CCNCC3)n2)cc1,geom_drugs,True,batch2,-5.661259651184082,0.2592557668685913,3.4046332836151123,2.592970132827759,1.5550930500030518,0.9734193682670592,1.0,0.94516521692276,0.5454545617103577,0.0,2.181339979171753,0.0,0.0005206772475503,7.970395088195801,0.6619247198104858,0.1539368033409118,0.2043402940034866,0.0,0.0,3.0,18.0,2.0,2.0,0.078166663646698,0.116270825266838,-5.661259651184082
NFYYATWFXNPTRM-QJICHLCESA-N,NFYYATWFXNPTRM,C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32,geom_drugs,True,batch2,-5.031909942626953,0.1875856667757034,5.230208396911621,5.207273483276367,0.8704838752746582,1.0585520267486572,0.7813069820404053,0.6938678622245789,0.375,1.0,1.6613470315933228,0.0,0.0008654557168483,7.665298938751221,0.3534997105598449,0.1264977306127548,0.3032686114311218,0.0,0.0,3.0,12.0,1.0,1.0,0.0,0.1664949059486389,-5.031909942626953
NFYZZXXTHXRSJI-UHFFFAOYSA-N,NFYZZXXTHXRSJI,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-4.406679153442383,0.1955025643110275,4.709491729736328,4.887477397918701,1.4736648797988892,0.9388673901557922,0.7196574211120605,0.5463443398475647,0.409090906381607,0.0,2.292663335800171,0.0,0.0,3.015674352645874,0.5579740405082703,0.0,0.9093880653381348,0.0,0.0,1.0,10.0,3.0,1.0,0.4232142865657806,0.209603875875473,-4.406679153442383
NFZCLBTZYVJDML-UHFFFAOYSA-N,NFZCLBTZYVJDML,O=C(CN1CCCCC1)N1c2ccccc2CCc2ccccc21,geom_drugs,True,batch2,-4.715211391448975,0.2706766724586487,3.72761607170105,4.168581008911133,1.4510252475738523,1.1146667003631592,1.0,0.9014156460762024,0.4583333432674408,0.0,2.211726665496826,0.0,0.044713769108057,2.1535298824310303,0.0,0.1175899505615234,1.0,0.0,0.0,10.0,20.0,3.0,1.0,0.0,0.1386091262102127,-4.715211391448975
NGADTXDJANFHPR-UHFFFAOYSA-N,NGADTXDJANFHPR,Cc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1C,geom_drugs,True,batch2,-6.010203361511231,0.2449848055839538,3.848299741744995,5.152477264404297,2.524466037750244,1.0075985193252563,1.0,0.5463443398475647,0.5454545617103577,1.0,1.996625661849976,0.0,0.0,1.5364196300506592,0.4946913421154022,0.0,1.0,0.0,0.0,4.0,10.0,5.0,1.0,0.5107142925262451,0.1977958083152771,-6.010203361511231
NGBFQHCMQULJNZ-UHFFFAOYSA-N,NGBFQHCMQULJNZ,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,geom_drugs,True,batch2,-1.6802597045898438,0.2404564470052719,5.0096611976623535,6.002884387969971,3.179019927978516,1.101620078086853,0.9588425755500792,0.8714034557342529,0.4166666567325592,0.0,2.4173953533172607,0.0,0.0,8.071919441223145,0.0,0.0,0.386527270078659,0.0,0.0,5.0,16.0,1.0,0.0,0.0956904739141464,0.1634743511676788,-1.6802597045898438
NGDCVXNXMXTBTC-UHFFFAOYSA-N,NGDCVXNXMXTBTC,Cc1cc(C)cc(NC(=O)C2CCN(c3nccs3)CC2)c1,geom_drugs,True,batch2,-5.287384986877441,0.2526430785655975,1.2909834384918213,2.5390162467956543,2.814199924468994,1.041232943534851,1.0,1.0,0.7727272510528564,0.0,2.1149253845214844,0.0,0.0,2.966184616088867,0.5799435377120972,0.0,0.866294264793396,0.0,0.0,6.0,22.0,4.0,2.0,0.0,0.1960482597351074,-5.287384986877441
NGJTVXIBVGPTKY-XSFVSMFZSA-N,NGJTVXIBVGPTKY,Cc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)cc1,geom_drugs,True,batch2,-5.1830153465271,0.2664712965488434,1.7972939014434814,2.924155712127685,2.820002794265747,1.0399140119552612,1.0,1.0,0.6818181872367859,0.0,2.2123918533325195,0.0,0.0305756721645593,4.938788414001465,0.1251217573881149,0.1302164793014526,0.1638361066579818,0.0,0.0,5.0,24.0,4.0,1.0,0.0,0.1587366759777069,-5.1830153465271
NGLHEMSPEZEPLJ-UHFFFAOYSA-N,NGLHEMSPEZEPLJ,Cc1cc(SCC(=O)NN=C2CCN(C(C)C)CC2)c(C)cc1Br,geom_drugs,True,batch2,-4.713538646697998,0.2500197887420654,2.4247395992279053,3.255879163742065,2.408799886703491,1.2441864013671875,1.0,0.8454599976539612,0.5416666865348816,0.0,2.2902231216430664,0.0,0.0,3.113146543502808,0.0,0.0,0.5026592016220093,0.0,0.0,6.0,16.0,3.0,0.0,0.0,0.1084750294685363,-4.713538646697998
NGLRNUNKVSWXJC-UHFFFAOYSA-N,NGLRNUNKVSWXJC,Cc1ccc(C2=NN(C(=O)CNCCO)C(c3cccs3)C2)cc1,geom_drugs,True,batch2,-6.345876693725586,0.2341042459011078,3.495466947555542,4.657944679260254,2.2209701538085938,1.1232688426971436,1.0,1.0,0.5416666865348816,2.0,1.853468537330628,0.0,0.0081083234399557,6.0899834632873535,0.0,0.1308483779430389,0.5166265964508057,0.0,0.0,4.0,20.0,2.0,1.0,0.0328666679561138,0.2074701488018036,-6.345876693725586
NGPUMDFMDVHJTF-XMHGGMMESA-N,NGPUMDFMDVHJTF,CC(C)(C)c1ccc(N/N=C(\C#N)S(=O)(=O)C(C)(C)C)cc1,geom_drugs,True,batch2,-4.521196365356445,0.2508625388145447,2.893706083297729,3.809788227081299,1.868757247924805,1.095053791999817,1.0,1.0,0.5909090638160706,0.0,2.167490720748902,0.0,0.0,5.169970989227295,0.4216221868991852,0.0,0.6251733303070068,0.0,0.0,11.0,25.0,2.0,0.0,0.1488000005483627,0.1619409769773483,-4.521196365356445
NGQAIKFRTLKGBS-UHFFFAOYSA-O,NGQAIKFRTLKGBS,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](Cc2ccsc2)CC1,geom_drugs,True,batch2,-3.5737314224243164,0.3125821053981781,5.475226879119873,5.903489589691162,1.7300796508789062,1.0919283628463743,1.0,0.9232904314994812,0.4583333432674408,0.0,2.1917595863342285,0.0,0.1370186060667038,3.2923693656921387,0.5033588409423828,0.1373111754655838,1.0,0.0,0.0,4.0,19.0,1.0,1.0,0.0594285726547241,0.3169265985488891,-3.5737314224243164
NGSOHACVLXMUCO-UHFFFAOYSA-N,NGSOHACVLXMUCO,CCC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(OC)cc1,geom_drugs,True,batch2,-4.374577045440674,0.2309002727270126,4.222304344177246,3.955159902572632,0.4768919348716736,1.0931038856506348,1.0,0.7716982960700989,0.4583333432674408,2.0,2.009352207183838,0.0,0.0,4.988329887390137,0.6591793894767761,0.0,1.0,0.0,0.0,8.0,15.0,3.0,2.0,0.2035714238882064,0.1438495516777038,-4.374577045440674
NGTHSYDHCFTZHM-UHFFFAOYSA-N,NGTHSYDHCFTZHM,COc1ccccc1N1CCN(C2CC(=O)N(C)C2=O)CC1,geom_drugs,True,batch2,-5.82373571395874,0.2783721387386322,3.5609772205352783,4.030375480651856,1.4589800834655762,1.0091183185577393,1.0,0.9014156460762024,0.5454545617103577,0.0,2.321452140808105,0.0,0.0522732064127922,4.122929096221924,0.0,0.1293575912714004,0.5152175426483154,0.0,0.0,5.0,20.0,4.0,0.0,0.0,0.1246620640158653,-5.82373571395874
NGTIGGLDTVHXJM-UHFFFAOYSA-N,NGTIGGLDTVHXJM,CC(C)(C)C1CCC2(CC1)Nc1cccc3cccc(c13)N2,geom_drugs,True,batch2,-6.239802837371826,0.2416590899229049,3.544739246368408,4.108964443206787,1.4668748378753662,1.0643727779388428,1.0,1.0,0.5909090638160706,1.0,2.077347755432129,0.0,0.0,3.999800205230713,0.5784885883331299,0.0,1.0,0.0,0.0,13.0,28.0,2.0,1.0,0.0,0.1622292101383209,-6.239802837371826
NGZZPFOJYLVPKJ-UHFFFAOYSA-N,NGZZPFOJYLVPKJ,O=C(NCCN1CCOCC1)c1sc2cc(Cl)ccc2c1Cl,geom_drugs,True,batch2,-5.645246505737305,0.2898920774459839,0.5457348823547363,2.234202146530152,3.0673720836639404,1.043440818786621,1.0,1.0,0.7727272510528564,0.0,2.231452465057373,0.0,0.0830250009894371,4.143009185791016,0.3360333740711212,0.1036954596638679,0.5255275368690491,0.0,0.0,1.0,18.0,3.0,2.0,0.0,0.0849509239196777,-5.645246505737305
NHAMYHXRNZPFDZ-UHFFFAOYSA-N,NHAMYHXRNZPFDZ,Cc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc(F)cc1,geom_drugs,True,batch2,-4.884292602539063,0.2613857090473175,0.916606903076172,2.553555011749268,3.0215003490448,1.0216487646102903,1.0,0.6938678622245789,0.625,0.0,2.2605888843536377,0.0,0.0167510900646448,5.285467624664307,0.385206937789917,0.0496876873075962,0.4988156855106354,0.0,0.0,5.0,12.0,6.0,3.0,0.6013333201408386,0.1586625874042511,-4.884292602539063
NHBVVFWBZKXRFM-UHFFFAOYSA-N,NHBVVFWBZKXRFM,OC(COCc1ccccc1)CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,-6.243287086486816,0.2820479869842529,3.585258722305298,3.896915197372437,2.543121814727783,1.153032302856445,1.0,1.0,0.5416666865348816,1.0,1.748633623123169,0.0,0.0929432660341262,3.5982003211975098,0.3049175441265106,0.0967016220092773,0.4610678851604461,0.0,0.0,7.0,25.0,2.0,3.0,0.0,0.1560605019330978,-6.243287086486816
NHDFWJZTWPNQNJ-UHFFFAOYSA-O,NHDFWJZTWPNQNJ,OCC[NH+](CCO)CC(O)COCCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,-5.85344934463501,0.2648223042488098,0.5344515442848206,1.4364875555038452,3.4110684394836426,1.2447311878204346,1.0,1.0,0.5833333134651184,2.0,1.5667667388916016,0.0,0.0773396119475364,3.9579265117645264,0.5553309321403503,0.0892837420105934,1.0,1.0,0.262394368648529,10.0,27.0,3.0,5.0,0.1436000019311905,0.1443443745374679,-5.85344934463501
NHGOPUUUGHBRSD-LDADJPATSA-N,NHGOPUUUGHBRSD,C=C(C)CNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1,geom_drugs,True,batch2,-4.53187370300293,0.2414772361516952,2.1660096645355225,3.6091601848602295,2.3760781288146973,1.0699641704559326,1.0,0.8932783007621765,0.6363636255264282,1.0,2.0848195552825928,0.0,0.0,2.663094997406006,0.6896921992301941,0.0,1.0,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1981944590806961,-4.53187370300293
NHLONAYRLFLAQD-UHFFFAOYSA-N,NHLONAYRLFLAQD,Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3cc(C)on3)sc2n1,geom_drugs,True,batch2,-4.5710954666137695,0.2331556677818298,4.4679484367370605,4.896864414215088,1.451763391494751,0.9703512787818908,0.8946557641029358,0.5463443398475647,0.4583333432674408,0.0,2.108107805252075,0.0,2.201327106376993e-06,8.804949760437012,0.1214213818311691,0.0113397892564535,0.623690128326416,0.0,0.0,2.0,10.0,4.0,3.0,0.3782222270965576,0.1716297566890716,-4.5710954666137695
NHNXQSZGTZWFIW-UHFFFAOYSA-N,NHNXQSZGTZWFIW,CCNc1nc(Oc2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1,geom_drugs,True,batch2,-5.150897979736328,0.2539096474647522,2.8430657386779785,4.037657260894775,2.2429039478302,0.9465233087539672,1.0,0.9427480697631836,0.6363636255264282,1.0,1.83350682258606,0.0,8.25189272291027e-05,7.338890552520752,0.1206528097391128,0.0119534907862544,0.387712299823761,0.0,0.0,2.0,15.0,3.0,2.0,0.0,0.2192798554897308,-5.150897979736328
NHOJPYNZTXRVNF-UHFFFAOYSA-N,NHOJPYNZTXRVNF,Nc1nc2ccc(C(=O)NCCOC(=O)C3CCCCC3)cc2s1,geom_drugs,True,batch2,-5.650199890136719,0.204213336110115,4.632728576660156,3.921708822250366,0.9878327250480652,1.104544758796692,0.930361807346344,0.6679243445396423,0.4583333432674408,3.0,1.890271663665772,0.0,0.0020539630204439,6.729624271392822,0.6293007731437683,0.0462625622749328,1.0,1.0,0.4004281759262085,6.0,11.0,2.0,3.0,0.1906111091375351,0.1499819308519363,-5.650199890136719
NHPGADRSDBMPHX-UHFFFAOYSA-N,NHPGADRSDBMPHX,O=C(Nc1ccccc1N1CCCCC1)c1cccc(Cl)c1,geom_drugs,True,batch2,-5.168488025665283,0.2127300798892974,4.291091442108154,5.097598075866699,1.800475001335144,1.0268100500106812,0.8769566416740417,0.7336087822914124,0.4545454680919647,1.0,1.9610018730163568,0.0,0.0,4.29841947555542,0.3104832470417022,0.0,0.8001340627670288,0.0,0.0,2.0,13.0,2.0,0.0,0.0,0.1896030157804489,-5.168488025665283
NHXUUHQBQCYVAY-UHFFFAOYSA-O,NHXUUHQBQCYVAY,O=C(CN1C2=NCC[NH+]2c2ccccc21)c1ccc2c(c1)OCO2,geom_drugs,True,batch2,-5.867064952850342,0.2568123042583465,3.4172844886779785,4.636754989624023,2.2830145359039307,1.0017204284667969,1.0,0.8454599976539612,0.5,0.0,2.100499629974365,0.0,0.0028258962556719,6.152918338775635,0.2205105274915695,0.0499940663576126,1.0,0.0,0.0,2.0,16.0,3.0,2.0,0.0,0.1130972430109977,-5.867064952850342
NHYNJGLOYJMKJH-UHFFFAOYSA-N,NHYNJGLOYJMKJH,Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1C1CCCCC1,geom_drugs,True,batch2,-6.61500883102417,0.2408619970083236,3.720847845077514,3.663574457168579,1.6120243072509766,1.095082402229309,1.0,0.8754721879959106,0.5416666865348816,1.0,1.86355984210968,0.0,0.0,6.231197357177734,0.3009034991264343,0.0,1.0,0.0,0.0,10.0,19.0,4.0,2.0,0.2870000004768371,0.2137290239334106,-6.61500883102417
NHZBQJDEXLJZPQ-UHFFFAOYSA-O,NHZBQJDEXLJZPQ,COc1cc(C[NH+]2CCC(C)CC2)ccc1OCc1ccccc1,geom_drugs,True,batch2,-5.669139862060547,0.2818244397640228,2.814629077911377,1.4839776754379272,1.1905672550201416,1.1743083000183103,1.0,1.0,0.6666666865348816,0.0,2.114649534225464,0.0,0.0704294666647911,4.637139797210693,0.8512139916419983,0.1180318221449852,0.8833245038986206,0.0,0.0,7.0,26.0,2.0,3.0,0.0,0.3337085545063019,-5.669139862060547
NICHJVDQFWARSF-UHFFFAOYSA-N,NICHJVDQFWARSF,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O,geom_drugs,True,batch2,-5.863709926605225,0.1706185042858123,4.593604564666748,5.124818801879883,1.6440902948379517,1.0326595306396484,0.7893974184989929,0.6460495591163635,0.375,3.0,1.7481087446212769,0.0,0.0003272191097494,7.309955596923828,0.0,0.0446545183658599,0.3629221618175506,0.0,0.0,4.0,12.0,2.0,2.0,0.1471428573131561,0.4284540712833404,-5.863709926605225
NICWIFFDVCKZGG-UHFFFAOYSA-N,NICWIFFDVCKZGG,CCNC(=O)CC1C(=O)N(C)C(=S)N1NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,-5.540266513824463,0.193402349948883,4.498039722442627,4.671602249145508,0.8507400155067444,1.107813596725464,0.85101318359375,0.7076653242111206,0.4166666567325592,2.0,1.8019673824310305,0.0,0.0,4.575687408447266,0.2137583643198013,0.0,0.8970058560371399,1.0,0.600705623626709,8.0,12.0,2.0,1.0,0.1035714298486709,0.1554781347513198,-5.540266513824463
NIGJPTCHWRQBHJ-UHFFFAOYSA-O,NIGJPTCHWRQBHJ,CCOC(=O)C1CCC[NH+](CCC(=O)Nc2cc(C)ccc2C)C1,geom_drugs,True,batch2,-5.317009925842285,0.2696864902973175,2.371374130249023,3.457071781158448,2.525704860687256,1.1844013929367063,1.0,1.0,0.625,0.0,2.198613405227661,0.0,0.0435229912400245,4.840001583099365,0.3919412493705749,0.085258737206459,1.0,0.0,0.0,6.0,25.0,3.0,2.0,0.0,0.1680582463741302,-5.317009925842285
NIPUPOUEGOSAAO-OWOJBTEDSA-N,NIPUPOUEGOSAAO,Oc1cc(CNC(=S)/C=C/c2cc(O)c(O)c(Br)c2)cc(O)c1O,geom_drugs,True,batch2,-5.937579154968262,0.2210745960474014,0.767760157585144,1.2074410915374756,3.292506217956543,1.0849605798721311,1.0,1.0,0.5416666865348816,3.0,1.7420673370361328,0.0,0.0,7.275210857391357,0.1690520346164703,0.0,0.2808490693569183,0.0,0.0,5.0,18.0,1.0,2.0,0.1477222293615341,0.1374456137418747,-5.937579154968262
NITFWLKPVKKRHZ-UHFFFAOYSA-N,NITFWLKPVKKRHZ,O=C1NCCCC2c3c(cc(Br)c(O)c3Br)OC12N1CCCCC1,geom_drugs,True,batch2,-4.238309860229492,0.2402870059013366,4.135504245758057,4.403398513793945,0.9729936718940736,1.142767071723938,1.0,0.949233889579773,0.5416666865348816,1.0,1.9358470439910889,0.0,0.0,8.516303062438965,0.2783520221710205,0.0,0.6798396110534668,0.0,0.0,6.0,20.0,4.0,2.0,0.0240000002086162,0.3248991370201111,-4.238309860229492
NITXILIYZADBDB-GOSISDBHSA-N,NITXILIYZADBDB,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1,geom_drugs,True,batch2,-5.198872089385986,0.2520131766796112,3.704629898071289,3.3860182762146,1.2028069496154783,1.2052186727523804,1.0,1.0,0.5416666865348816,0.0,2.116707324981689,0.0,0.0043440558947622,5.759641170501709,0.1748011708259582,0.0446965396404266,0.6187161803245544,0.0,0.0,10.0,20.0,3.0,1.0,0.0231250002980232,0.1588503569364547,-5.198872089385986
NITXILIYZADBDB-SFHVURJKSA-N,NITXILIYZADBDB,NC1=NC[C@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1,geom_drugs,True,batch2,-4.991546630859375,0.2527456283569336,3.9655332565307617,3.0264949798583984,-0.0622534938156604,1.206623673439026,1.0,0.9970521926879884,0.5,1.0,1.946698784828186,0.0,0.0281988102942705,4.550666332244873,0.6625084280967712,0.0444940105080604,0.3832857310771942,0.0,0.0,10.0,20.0,2.0,1.0,0.0154166668653488,0.1462675482034683,-4.991546630859375
NIYGHLFZKWUHJC-UHFFFAOYSA-N,NIYGHLFZKWUHJC,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=C(N)N1CCCC1,geom_drugs,True,batch2,-6.43688440322876,0.2363478541374206,2.4021944999694824,3.463782548904419,2.413206100463867,1.0837849378585815,1.0,1.0,0.7083333134651184,2.0,1.8554513454437256,0.0,0.0116571281105279,4.799046039581299,0.2400698810815811,0.0441813170909881,0.6672784090042114,0.0,0.0,6.0,18.0,4.0,1.0,0.2746666669845581,0.685949981212616,-6.43688440322876
NIYQTWPDFVNTLC-UHFFFAOYSA-N,NIYQTWPDFVNTLC,O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,-4.979291915893555,0.2610021531581878,0.595094621181488,2.0411434173583984,3.329899549484253,1.0739785432815552,1.0,0.8973469734191895,0.5833333134651184,0.0,2.357875347137451,0.0,0.0214316044002771,2.6740410327911377,0.0,0.0459324568510055,1.0,0.0,0.0,8.0,18.0,5.0,3.0,0.3034375011920929,0.0905732363462448,-4.979291915893555
NJBRCEYVYCSGRP-UHFFFAOYSA-N,NJBRCEYVYCSGRP,Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NCCN)n2)cc1,geom_drugs,True,batch2,-7.257537364959717,0.2479061037302017,1.3331401348114014,1.441565990447998,3.0459742546081543,1.0178351402282717,1.0,0.8413913249969482,0.7272727489471436,1.0,1.8914144039154053,0.0,0.0083881607279181,6.216059684753418,0.1929057091474533,0.1630607396364212,0.4527031183242798,0.0,0.0,2.0,14.0,5.0,3.0,0.5952380895614624,0.1523114889860153,-7.257537364959717
NJCAKELJHNGMBR-UHFFFAOYSA-N,NJCAKELJHNGMBR,O=C(CN1CCN(c2ccc(Cl)cc2)CC1)NCc1ccccc1,geom_drugs,True,batch2,-6.324099540710449,0.2950531840324402,3.11898159980774,1.7244817018508911,1.82072389125824,1.137175679206848,1.0,1.0,0.5833333134651184,0.0,2.1016488075256348,0.0,0.0993888229131698,2.547849655151367,0.8606662750244141,0.1105385944247245,1.0,1.0,0.9993792176246644,17.0,26.0,2.0,3.0,0.0,0.1910639703273773,-6.324099540710449
NJEFZJLRKRWAHK-LBPRGKRZSA-N,NJEFZJLRKRWAHK,NC(=O)[C@@H]1CCCN1Cc1nc(Cc2ccccc2Cl)no1,geom_drugs,True,batch2,-6.397500514984131,0.2492200285196304,2.1154630184173584,2.2109017372131348,2.273547649383545,1.0002293586730957,1.0,1.0,0.6818181872367859,2.0,1.7609782218933103,0.0,0.0300670694559812,4.844473838806152,0.2791830599308014,0.118232287466526,0.2809622585773468,0.0,0.0,4.0,18.0,4.0,3.0,0.2805555462837219,0.138575866818428,-6.397500514984131
NJGFDHQBEXHXPZ-UHFFFAOYSA-N,NJGFDHQBEXHXPZ,COc1ccc2c(Cl)c(C(=O)NN3CCN(C)CC3)sc2c1,geom_drugs,True,batch2,-5.832310199737549,0.2801549434661865,0.4716213047504425,1.4960685968399048,2.975926160812378,1.0314265489578247,1.0,1.0,0.7272727489471436,0.0,2.277461767196656,0.0,0.0599072016775608,5.017425060272217,0.7971193194389343,0.1368048042058944,0.6104922890663147,1.0,0.2786885201931,7.0,17.0,3.0,1.0,0.0,0.1546386629343032,-5.832310199737549
NJGYKWVVSHWJLC-UHFFFAOYSA-N,NJGYKWVVSHWJLC,CCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCC,geom_drugs,True,batch2,-4.188623428344727,0.25,0.4379286170005798,2.0307111740112305,3.022279500961304,1.4948530197143557,1.0,1.0,0.5833333134651184,0.0,2.100950002670288,0.0,0.0,3.3040921688079834,0.3082372546195984,0.0,0.4378145039081573,0.0,0.0,13.0,30.0,2.0,2.0,0.0,0.2462159246206283,-4.188623428344727
NJHGBSAICIYFRC-UHFFFAOYSA-N,NJHGBSAICIYFRC,O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccccc1,geom_drugs,True,batch2,-5.633882522583008,0.240830972790718,1.455195426940918,2.628702163696289,3.3166959285736084,1.096745491027832,1.0,1.0,0.625,1.0,2.088243007659912,0.0,0.0,6.057369232177734,0.0666963681578636,0.0,0.7749909162521362,0.0,0.0,6.0,24.0,3.0,0.0,0.0648000016808509,0.1609055250883102,-5.633882522583008
NJHXMJNYZDCUGW-KAMYIIQDSA-N,NJHXMJNYZDCUGW,O=C1/C(=C/c2ccccc2)NC(=S)N1CCCn1ccnc1,geom_drugs,True,batch2,-6.428482532501221,0.3323889374732971,2.623823404312134,3.650763273239136,3.097298622131348,0.994637966156006,1.0,0.8973469734191895,0.6818181872367859,1.0,1.963022828102112,0.0,0.1913521289825439,2.977735996246338,0.8346283435821533,0.1937300413846969,0.4416551291942596,1.0,0.8899288177490234,8.0,18.0,5.0,1.0,0.0,0.1090094372630119,-6.428482532501221
NJJZSOGGXHHVNO-VLGSPTGOSA-N,NJJZSOGGXHHVNO,CC1=CS/C(=C(/C#N)C(=O)NCc2ccco2)N1c1ccccc1,geom_drugs,True,batch2,-3.5991365909576416,0.2517372667789459,3.0734753608703613,3.9713642597198486,1.8747905492782595,1.062136173248291,1.0,0.86733478307724,0.5833333134651184,0.0,2.576469659805298,0.0,0.0,3.140706777572632,0.0,0.0,0.6350240707397461,0.0,0.0,5.0,15.0,4.0,2.0,0.123599998652935,0.1985995918512344,-3.5991365909576416
NJLGZVPQXPZQFS-UHFFFAOYSA-N,NJLGZVPQXPZQFS,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)Nc1cccnc1,geom_drugs,True,batch2,-4.343090534210205,0.2015656530857086,4.835498332977295,5.564550399780273,2.0433666706085205,1.120974898338318,0.8443340063095093,0.5463443398475647,0.4166666567325592,1.0,2.043030261993408,0.0,3.895919689966831e-06,9.474690437316896,0.0,0.1466804593801498,0.136243999004364,0.0,0.0,4.0,10.0,3.0,1.0,0.0,0.1963115632534027,-4.343090534210205
NJNXEQZYMFOLLB-UHFFFAOYSA-N,NJNXEQZYMFOLLB,CC1CCCC(NC(=S)Nc2ccc(SC(F)F)cc2)C1C,geom_drugs,True,batch2,-4.852791786193848,0.2408829033374786,2.418131828308105,3.398589611053467,2.919899702072144,1.093992829322815,1.0,0.7704821825027466,0.5909090638160706,1.0,1.966205358505249,0.0,0.0,3.579399824142456,0.5895406603813171,0.0,0.902082622051239,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.1440588980913162,-4.852791786193848
NJQVMMGRZUNSCI-UHFFFAOYSA-N,NJQVMMGRZUNSCI,CC(C)CC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-4.515818119049072,0.1712191253900528,4.518462181091309,4.214651584625244,0.7588964700698853,1.0758709907531738,0.7196574211120605,0.5463443398475647,0.409090906381607,1.0,1.979729413986206,0.0,0.0,3.066845655441284,0.0,0.0,0.6633636951446533,0.0,0.0,9.0,10.0,3.0,2.0,0.2022500038146972,0.2234420925378799,-4.515818119049072
NJRVSPYIBGUOCS-UHFFFAOYSA-N,NJRVSPYIBGUOCS,Cc1cc(C)nc(/N=C(\N)Nc2ccc(OCCC(C)C)cc2)n1,geom_drugs,True,batch2,-3.616352796554565,0.2647824883460998,2.9246644973754883,3.775281429290772,2.738397121429444,1.1385233402252195,1.0,1.0,0.625,0.0,2.234755754470825,0.0,0.0321437455713748,4.32423210144043,0.4836199879646301,0.0440882034599781,0.5918461680412292,0.0,0.0,10.0,26.0,3.0,1.0,0.2118333280086517,0.1508956402540207,-3.616352796554565
NJTZRESWTZTRPX-UHFFFAOYSA-N,NJTZRESWTZTRPX,Cc1cc(C)c(C)c(S(=O)(=O)NCCN2CCOCC2)c1C,geom_drugs,True,batch2,-4.3965044021606445,0.2407544255256652,4.094876766204834,4.45352840423584,1.6389673948287964,1.101103901863098,1.0,0.7798356413841248,0.4545454680919647,1.0,1.903964161872864,0.0,0.0,5.08463716506958,0.4495795369148254,0.0,0.5079082250595093,0.0,0.0,8.0,19.0,3.0,1.0,0.0,0.1870031505823135,-4.3965044021606445
NJURGPKKWIJLMG-UHFFFAOYSA-N,NJURGPKKWIJLMG,COc1cc(CN2CC=C(c3ccc(F)cc3)CC2)cc(OC)c1,geom_drugs,True,batch2,-5.922276020050049,0.3128893375396728,2.673956871032715,3.080129623413086,1.869399785995484,1.1049748659133911,1.0,1.0,0.625,0.0,2.3670361042022705,0.0,0.1382165700197219,2.884812116622925,0.6552428007125854,0.1416922807693481,1.0,0.0,0.0,5.0,25.0,1.0,2.0,0.0,0.162112221121788,-5.922276020050049
NJWBFGWEGFZQPI-UHFFFAOYSA-N,NJWBFGWEGFZQPI,N/C(=N\OC(=O)c1ccccc1F)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-4.9612016677856445,0.2365725189447403,4.78819465637207,4.62888765335083,0.1962827295064926,0.8915555477142334,0.8193626403808594,0.6201061010360718,0.4545454680919647,0.0,2.194799423217773,0.0,0.0033045038580894,6.475330829620361,0.5669291019439697,0.048290479928255,0.6024880409240723,0.0,0.0,3.0,11.0,3.0,2.0,0.3415714204311371,0.2227082103490829,-4.9612016677856445
NJZWRVOHAWZMCW-UHFFFAOYSA-N,NJZWRVOHAWZMCW,S=C(NCc1ccco1)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,-5.912806987762451,0.2424435168504715,2.1913366317749023,3.229055404663086,3.120037794113159,1.045218586921692,1.0,1.0,0.6818181872367859,1.0,2.066716194152832,0.0,0.0,5.004266738891602,0.1635222882032394,0.0,0.4291113317012787,0.0,0.0,4.0,24.0,2.0,1.0,0.0,0.1467738300561905,-5.912806987762451
NKBBUUNAVOMVER-INIZCTEOSA-N,NKBBUUNAVOMVER,COc1cc2c(cc1OC)[C@H](Cc1ccc(O)cc1)NCC2,geom_drugs,True,batch2,-6.294398784637451,0.2666408121585846,3.807527542114258,4.922861099243164,2.39377498626709,1.0151684284210205,1.0,0.94516521692276,0.5454545617103577,1.0,2.042280673980713,0.0,0.0495562814176082,4.324275016784668,0.2209857106208801,0.1359456032514572,1.0,0.0,0.0,3.0,18.0,2.0,2.0,0.0,0.1696550399065017,-6.294398784637451
NKBBUUNAVOMVER-UHFFFAOYSA-N,NKBBUUNAVOMVER,COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)NCC2,geom_drugs,True,batch2,-6.201830863952637,0.313647449016571,3.893162965774536,4.727250576019287,2.0536675453186035,1.0150537490844729,1.0,0.94516521692276,0.5454545617103577,0.0,2.1821882724761963,0.0,0.131772831082344,3.668021440505981,0.4546757936477661,0.1391900926828384,1.0,0.0,0.0,1.0,18.0,2.0,2.0,0.0,0.1324835866689682,-6.201830863952637
NKERTIBVESTPFT-UHFFFAOYSA-N,NKERTIBVESTPFT,CSc1nc(-c2ccccc2)nc(N2CCN(C)CC2)c1C(C)=O,geom_drugs,True,batch2,-5.335246562957764,0.2779657244682312,3.1216044425964355,4.10016679763794,2.629948139190674,1.134136199951172,1.0,1.0,0.7083333134651184,0.0,2.158261775970459,0.0,0.0613619424402713,1.3876347541809082,0.99931001663208,0.1394849568605423,0.3914748132228851,1.0,0.8756445050239563,11.0,25.0,5.0,2.0,0.0,0.213675245642662,-5.335246562957764
NKETVSNWDVDZFI-UHFFFAOYSA-N,NKETVSNWDVDZFI,CCN(CC1COc2ccccc2O1)C(=S)NC1CC2CCC1C2,geom_drugs,True,batch2,-5.651877403259277,0.2401731461286544,2.6300606727600098,4.091857433319092,2.691778421401977,1.1633261442184448,1.0,1.0,0.7083333134651184,1.0,1.9833482503890991,0.0,0.0,5.02672815322876,0.1714317500591278,0.0,0.7087129950523376,0.0,0.0,7.0,26.0,4.0,2.0,0.0,0.2923139929771423,-5.651877403259277
NKGHPSGMQBDRGQ-UHFFFAOYSA-N,NKGHPSGMQBDRGQ,CCOc1ccc(Nc2nc(CC(=O)OC)cc(=O)[nH]2)cc1,geom_drugs,True,batch2,-5.673957824707031,0.2529022395610809,2.771595001220703,2.16064715385437,2.004359483718872,0.9738208055496216,1.0,0.9711086750030518,0.5909090638160706,1.0,1.8823339939117432,0.0,0.0087571190670132,5.7103447914123535,0.4992561638355255,0.0423227474093437,0.7860399484634399,1.0,0.8017629981040955,7.0,19.0,3.0,3.0,0.237928569316864,0.2834412753582001,-5.673957824707031
NKGPQCKQPBCEIH-UHFFFAOYSA-N,NKGPQCKQPBCEIH,C=C(C)CNC(=S)NN=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch2,-4.470194339752197,0.2482049912214279,4.017233371734619,4.90791130065918,1.8585010766983032,1.0109246969223022,0.9740513563156128,0.6501182317733765,0.4545454680919647,0.0,2.346419095993042,0.0,0.0,3.291897773742676,0.588167667388916,0.0,1.0,0.0,0.0,9.0,14.0,3.0,1.0,0.0,0.2261231988668441,-4.470194339752197
NKIITIVYWXGABX-UHFFFAOYSA-N,NKIITIVYWXGABX,COc1ccccc1C1CCN(Cc2ccc(C)cc2)CC1,geom_drugs,True,batch2,-5.505148410797119,0.3079726994037628,3.6145052909851074,4.071444988250732,1.7299317121505735,1.0733476877212524,1.0,1.0,0.5909090638160706,0.0,2.3365955352783203,0.0,0.1257701963186264,2.7805962562561035,0.6463102102279663,0.1314243376255035,1.0,0.0,0.0,7.0,26.0,1.0,1.0,0.0,0.1577578336000442,-5.505148410797119
NKKNWVXKSZKAHO-UHFFFAOYSA-N,NKKNWVXKSZKAHO,O=C(CCc1ccncc1)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch2,-5.453049659729004,0.2507734298706054,1.1455258131027222,2.17531681060791,3.279048681259156,1.0999857187271118,1.0,1.0,0.6666666865348816,0.0,2.215407609939575,0.0,0.0,1.4379960298538208,0.5995898842811584,0.0,1.0,0.0,0.0,12.0,29.0,3.0,2.0,0.0,0.2107687145471573,-5.453049659729004
NKLBRRASKVTKIJ-UHFFFAOYSA-O,NKLBRRASKVTKIJ,C[NH+](CCOC(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1,geom_drugs,True,batch2,-5.103682994842529,0.2700112760066986,0.8981683850288391,2.554161310195923,3.080021858215332,1.093878149986267,1.0,1.0,0.625,0.0,2.267998695373535,0.0,0.0425025448203086,2.980905294418335,0.0,0.0860313475131988,1.0,0.0,0.0,4.0,21.0,3.0,4.0,0.0,0.1398215889930725,-5.103682994842529
NKLGHVMBNHXNNG-FQEVSTJZSA-N,NKLGHVMBNHXNNG,Oc1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1,geom_drugs,True,batch2,-5.8602447509765625,0.2667172849178314,4.099063873291016,5.423351287841797,2.4733476638793945,1.2441864013671875,1.0,0.9970521926879884,0.5416666865348816,1.0,2.054164171218872,0.0,0.059327807277441,5.131697177886963,0.3781813383102417,0.1507980525493621,1.0,1.0,0.9906606078147888,3.0,20.0,3.0,2.0,0.0,0.1770465075969696,-5.8602447509765625
NKLGHVMBNHXNNG-HXUWFJFHSA-N,NKLGHVMBNHXNNG,Oc1ccc(C[C@@H]2CNCCN2CCCCC2CCCCC2)cc1,geom_drugs,True,batch2,-5.892796039581299,0.2911220788955688,3.8718221187591553,4.51685094833374,2.9056215286254883,1.2421791553497314,1.0,1.0,0.5833333134651184,2.0,1.91599702835083,0.0,0.1357803046703338,3.775639533996582,0.630436360836029,0.1475074142217636,1.0,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.1588698476552963,-5.892796039581299
NKNMHYWYHRTWCN-UHFFFAOYSA-N,NKNMHYWYHRTWCN,COC(=O)CCC(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O,geom_drugs,True,batch2,-5.202456951141357,0.2523804306983948,2.652884721755981,3.672475099563599,2.072282791137696,1.029792070388794,1.0,0.8454599976539612,0.7272727489471436,1.0,1.8235728740692136,0.0,0.0201825704425573,2.6273000240325928,0.0,0.0438144169747829,0.7608070373535156,0.0,0.0,10.0,16.0,6.0,3.0,0.7217142581939697,0.1734658628702163,-5.202456951141357
NKRBLHPWVSJWBV-UHFFFAOYSA-N,NKRBLHPWVSJWBV,Cc1cccc(CCNC(=O)C2CCCN(c3cnccn3)C2)c1,geom_drugs,True,batch2,-4.892179489135742,0.2404155880212783,4.625321865081787,5.7227983474731445,3.1166746616363525,1.1271971464157104,1.0,0.8235852122306824,0.4583333432674408,1.0,1.810805439949036,0.0,0.0,6.80619478225708,0.0577989891171455,0.0,0.4425086081027984,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.1308337748050689,-4.892179489135742
NKRZKHUJLKKVKC-UHFFFAOYSA-N,NKRZKHUJLKKVKC,CCCC#CCN1CCN(C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch2,-6.377015113830566,0.2693002223968506,3.0120322704315186,4.15517520904541,3.2126080989837646,1.1344802379608154,1.0,1.0,0.6363636255264282,0.0,2.271585702896118,0.0,0.042111687362194,4.233727931976318,0.0,0.1100154668092727,0.2391927689313888,0.0,0.0,9.0,32.0,1.0,0.0,0.0,0.1195002794265747,-6.377015113830566
NKSHZWHMKGRDEP-UHFFFAOYSA-N,NKSHZWHMKGRDEP,CCc1ccc(-c2nc(CN3CCCC(C(=O)O)C3)c(C)o2)cc1,geom_drugs,True,batch2,-5.337084770202637,0.294689804315567,3.0834014415740967,1.930963635444641,0.7595053911209106,1.1247599124908447,1.0,1.0,0.5416666865348816,1.0,1.970325231552124,0.0,0.1205552518367767,3.8457531929016113,0.8022205233573914,0.1338015049695968,0.9454976916313172,0.0,0.0,3.0,20.0,2.0,3.0,0.0438000001013278,0.1195840686559677,-5.337084770202637
NKTVEIOKRCFGBI-UHFFFAOYSA-N,NKTVEIOKRCFGBI,CN(C)CC1CCCCC1OC(=O)Cc1ccc(Cl)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-5.220983028411865,0.2720907330513,1.0392167568206787,1.297095775604248,2.9983747005462646,1.1523441076278689,1.0,1.0,0.6666666865348816,1.0,2.010201930999756,0.0,0.0708075240254402,2.466928720474243,0.5157339572906494,0.0809890255331993,0.8568756580352783,0.0,0.0,7.0,20.0,4.0,2.0,0.1408888846635818,0.1521498262882232,-5.220983028411865
NKTXGFKBAKGWTK-UHFFFAOYSA-O,NKTXGFKBAKGWTK,COc1ccc(OCCCC[NH+](C)Cc2ccccc2)cc1,geom_drugs,True,batch2,-4.774654865264893,0.2675252556800842,1.7027987241744995,3.132486343383789,2.885964870452881,1.096688151359558,1.0,1.0,0.5909090638160706,0.0,2.3316779136657715,0.0,0.037096057087183,4.7453131675720215,0.0,0.1347816586494445,1.0,0.0,0.0,9.0,23.0,3.0,3.0,0.0,0.1641924232244491,-4.774654865264893
NKWQKUFXMMJQHI-UHFFFAOYSA-N,NKWQKUFXMMJQHI,CC(C)C(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-4.133184909820557,0.2156767547130584,4.644640922546387,4.2966508865356445,2.7525782585144043,1.0930752754211426,0.8591036200523376,0.5463443398475647,0.4545454680919647,0.0,2.282299280166626,0.0,0.0,1.3165345191955566,0.6535141468048096,0.0,1.0,0.0,0.0,2.0,10.0,3.0,1.0,0.3440833389759063,0.1552976369857788,-4.133184909820557
NKZWAUXPSDPBMX-UHFFFAOYSA-N,NKZWAUXPSDPBMX,O=C(NC(C(=O)c1ccccc1)N1CCCCCC1)c1ccco1,geom_drugs,True,batch2,-4.908968448638916,0.222593143582344,4.342145442962647,5.193480491638184,1.870744109153748,1.100473165512085,0.927312195301056,0.8714034557342529,0.4166666567325592,1.0,1.9204978942871087,0.0,0.0,6.946717739105225,0.0955768525600433,0.0,0.4343262612819671,0.0,0.0,2.0,17.0,1.0,0.0,0.0085000004619359,0.1644993275403976,-4.908968448638916
NLCOQMMLXJBPFU-UHFFFAOYSA-N,NLCOQMMLXJBPFU,O=C(CCN1CCOCC1)NNC(=O)Nc1cccc(Cl)c1,geom_drugs,True,batch2,-4.834101676940918,0.2689188122749328,2.0839173793792725,2.967519998550415,2.947009325027466,1.0241433382034302,1.0,0.8495286703109741,0.6818181872367859,0.0,2.1043403148651123,0.0,0.0338829755783081,4.196675777435303,0.3338677287101745,0.0434344746172428,0.1374513804912567,0.0,0.0,12.0,18.0,7.0,2.0,0.3783333301544189,0.1467698216438293,-4.834101676940918
OAXVLVAYDHVLJI-UHFFFAOYSA-N,OAXVLVAYDHVLJI,O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)nc1,geom_drugs,True,batch2,-4.784210681915283,0.2200399339199066,3.673602342605591,4.686132907867432,2.0513675212860107,0.9853190183639526,0.8906340003013611,0.6857905387878418,0.4545454680919647,1.0,1.7823635339736938,0.0,0.0,4.086508750915527,0.243480697274208,0.0,0.5779131054878235,0.0,0.0,2.0,13.0,3.0,1.0,0.0,0.1619913429021835,-4.784210681915283
OYCJQUVRJNGLKX-UHFFFAOYSA-N,OYCJQUVRJNGLKX,COc1cccc(NC(=O)C(c2ccccc2)N2CCCCC2)c1,geom_drugs,True,batch2,-5.172828197479248,0.2766115963459015,2.577573537826538,2.045339107513428,2.5525829792022705,1.1254479885101318,1.0,1.0,0.5833333134651184,1.0,2.06003212928772,0.0,0.0803970247507095,4.418401718139648,0.4054989814758301,0.1165246590971946,0.1409700363874435,0.0,0.0,5.0,19.0,3.0,3.0,0.0,0.1743593364953994,-5.172828197479248
OYDRDBFQHXTWNQ-UHFFFAOYSA-N,OYDRDBFQHXTWNQ,CC(C)c1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)n[nH]1,geom_drugs,True,batch2,-6.002772808074951,0.2406643480062484,0.9031529426574708,2.474199056625366,2.8743932247161865,1.1067813634872437,1.0,1.0,0.6666666865348816,1.0,1.862171530723572,0.0,0.0,1.9567140340805047,0.2568791210651397,0.0,0.776004433631897,0.0,0.0,9.0,22.0,5.0,1.0,0.0170000009238719,0.0896756500005722,-6.002772808074951
OYGQNZSBCYBWDD-UHFFFAOYSA-N,OYGQNZSBCYBWDD,CNS(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,geom_drugs,True,batch2,-6.0968122482299805,0.2772057354450226,1.854289531707764,1.915255188941956,3.042938232421875,1.1187957525253296,1.0,1.0,0.75,2.0,1.845479130744934,0.0,0.1037789061665535,4.269917964935303,0.3816673755645752,0.1381643414497375,0.8556528687477112,1.0,0.5252361297607422,13.0,27.0,4.0,3.0,0.3014285862445831,0.2161521911621093,-6.0968122482299805
OYILQPNEWGSQHK-UHFFFAOYSA-N,OYILQPNEWGSQHK,CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)CCC3)CC1,geom_drugs,True,batch2,-5.657960414886475,0.2904641628265381,5.154586791992188,3.281629800796509,-0.7639525532722473,1.034121870994568,1.0,0.8017104268074036,0.4545454680919647,1.0,2.0091757774353027,0.0,0.1053977087140083,3.387035131454468,0.5992807149887085,0.1063235104084014,1.0,1.0,0.907319188117981,12.0,18.0,3.0,3.0,0.0,0.1252257674932479,-5.657960414886475
OYLJDKZZHNKQAX-UHFFFAOYSA-N,OYLJDKZZHNKQAX,CCCc1ccc(OCc2ccc(C(=O)NN)o2)c(OC)c1,geom_drugs,True,batch2,-6.135841369628906,0.2639668583869934,0.5551959872245789,1.5881595611572266,3.043323040008545,1.0170035362243652,1.0,1.0,0.8181818127632141,1.0,2.069925308227539,0.0,0.0439359694719314,3.2025325298309326,0.7531838417053223,0.0439360402524471,0.5517575144767761,1.0,0.9618013501167296,9.0,23.0,5.0,3.0,0.371111124753952,0.340501070022583,-6.135841369628906
OYMHAPWTYNOOOP-UHFFFAOYSA-N,OYMHAPWTYNOOOP,CS(=O)(=O)NNP(=O)(NNS(C)(=O)=O)NC(=O)c1ccc(Br)cc1,geom_drugs,True,batch2,-4.76121711730957,0.2151445299386978,4.227850437164307,5.183040618896484,2.062868356704712,1.1247599124908447,0.9553970098495485,0.1515921652317047,0.4583333432674408,3.0,1.8862712383270264,0.0,0.0130118485540151,4.075566291809082,0.2189849615097046,0.0315212421119213,0.9863073825836182,0.0,0.0,7.0,4.0,8.0,0.0,1.0,0.2080818712711334,-4.76121711730957
OYOQIJPHFVGZAX-UHFFFAOYSA-N,OYOQIJPHFVGZAX,CN1C2CCC1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2,geom_drugs,True,batch2,-5.046146392822266,0.2866896986961365,1.7648035287857056,3.210042715072632,2.4048502445220947,1.0006308555603027,1.0,1.0,0.7727272510528564,0.0,2.196234226226806,0.0,0.0689785629510879,1.6677082777023315,0.7892218232154846,0.1240612342953682,1.0,1.0,0.4430675208568573,9.0,27.0,4.0,1.0,0.013600000180304,0.1341994702816009,-5.046146392822266
OYRHOCSGNKHCRS-UHFFFAOYSA-N,OYRHOCSGNKHCRS,CCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2C)C1,geom_drugs,True,batch2,-5.028976917266846,0.2419852614402771,3.925938367843628,3.870840072631836,1.1449321508407593,1.0883153676986694,1.0,0.8333140015602112,0.5,1.0,2.013176918029785,0.0,0.0021908460184931,6.656066417694092,0.4584696292877197,0.0433968231081962,0.6314058899879456,0.0,0.0,11.0,14.0,1.0,3.0,0.0,0.1379174292087555,-5.028976917266846
OYSCHVIBYPFAIX-UHFFFAOYSA-N,OYSCHVIBYPFAIX,O=C1CCN(Cc2ccccc2)CCN1CCOc1ccccc1,geom_drugs,True,batch2,-5.283454418182373,0.2993945777416229,4.048984527587891,4.970919609069824,3.3279449939727783,1.12954843044281,1.0,1.0,0.5,0.0,2.2602617740631104,0.0,0.1088917925953865,2.4828665256500244,0.7307093143463135,0.1238318681716919,1.0,0.0,0.0,3.0,25.0,1.0,1.0,0.0,0.2204929143190384,-5.283454418182373
OYSIKABTKLFMDM-VOTSOKGWSA-N,OYSIKABTKLFMDM,O=C(/C=C/c1ccccc1)NC(N1CCOCC1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-5.415592193603516,0.2025255709886551,4.823442459106445,5.427766799926758,2.8354647159576416,1.081376314163208,0.8454599976539612,0.8454599976539612,0.409090906381607,1.0,1.7927050590515137,0.0,0.0,5.4980974197387695,0.1707559525966644,0.0,0.7159023284912109,0.0,0.0,3.0,16.0,0.0,1.0,0.0,0.1266883462667465,-5.415592193603516
OYTMJMGKJHXVGJ-UHFFFAOYSA-N,OYTMJMGKJHXVGJ,O=C(c1ccc(Br)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,-5.817228317260742,0.2903841137886047,3.437511682510376,4.732645988464356,2.2790534496307373,1.0715985298156738,1.0,0.9232904314994812,0.5416666865348816,0.0,2.1881637573242188,0.0,0.0865700617432594,4.590434074401856,0.4176967144012451,0.1403698474168777,0.7839151620864868,0.0,0.0,5.0,19.0,4.0,2.0,0.0,0.1684978604316711,-5.817228317260742
OYTPWRCGKXGOBJ-UHFFFAOYSA-O,OYTPWRCGKXGOBJ,CCOc1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch2,-5.550695419311523,0.2527443468570709,0.9454940557479858,1.214416742324829,2.588085651397705,1.0393118858337402,1.0,1.0,0.6818181872367859,0.0,2.3580846786499023,0.0,0.0,1.6794075965881348,0.49817955493927,0.0,0.5913066267967224,0.0,0.0,10.0,21.0,3.0,1.0,0.0,0.1365988701581955,-5.550695419311523
OYYIDMYCYILPNZ-UHFFFAOYSA-N,OYYIDMYCYILPNZ,COC(=O)c1cc(NC(=O)CSc2nnc(N)s2)ccc1Cl,geom_drugs,True,batch2,-5.007243633270264,0.2580020129680633,3.4259939193725586,2.5010857582092285,0.6900909543037415,0.988473117351532,1.0,0.4466391503810882,0.5454545617103577,0.0,2.1122312545776367,0.0,0.0022450436372309,6.686715602874756,0.5398954749107361,0.0469001643359661,0.6142038106918335,1.0,0.7329972386360168,5.0,8.0,5.0,2.0,0.561904788017273,0.1403811424970626,-5.007243633270264
OYZJLCWNBCGNBL-UHFFFAOYSA-N,OYZJLCWNBCGNBL,O=C(Cc1c(F)cccc1Cl)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch2,-4.686678886413574,0.2406742721796035,5.394290447235107,6.101372718811035,2.7977983951568604,1.1061218976974487,1.0,0.949233889579773,0.4166666567325592,1.0,2.054877281188965,0.0,0.0,7.040029525756836,0.1124909520149231,0.0,0.6581951379776001,0.0,0.0,5.0,19.0,1.0,1.0,0.0,0.2540783584117889,-4.686678886413574
OZDKLSXJLYJSQW-UHFFFAOYSA-N,OZDKLSXJLYJSQW,Cc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1C,geom_drugs,True,batch2,-5.263896942138672,0.2406773269176483,3.309057235717773,3.827799081802368,1.7514864206314087,1.1059211492538452,1.0,0.8973469734191895,0.5454545617103577,1.0,1.732551336288452,0.0,0.0,4.473111152648926,0.0,0.0,0.1516652852296829,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1693099439144134,-5.263896942138672
OZEFPPKPFJGKSL-UHFFFAOYSA-N,OZEFPPKPFJGKSL,COc1cccc(OC)c1C(=O)O/N=C(\N)c1ccncc1,geom_drugs,True,batch2,-5.009516716003418,0.2704613208770752,1.895141839981079,3.172086715698242,2.2536771297454834,0.9520000219345092,1.0,1.0,0.7727272510528564,0.0,2.1919167041778564,0.0,0.0171542856842279,2.1244356632232666,0.1371728181838989,0.0458146929740905,0.588848888874054,0.0,0.0,10.0,19.0,6.0,3.0,0.5147143006324768,0.6444026231765747,-5.009516716003418
OZGSOKDOBADRDJ-UHFFFAOYSA-N,OZGSOKDOBADRDJ,O=[N+]([O-])c1ccc(N2CCCCC2)c(Cl)c1N1CCCCC1,geom_drugs,True,batch2,-5.281073093414307,0.2520648241043091,3.5738766193389893,4.276255130767822,1.8745492696762085,1.0536487102508545,1.0,1.0,0.5909090638160706,0.0,2.4205713272094727,0.0,0.0,5.243532180786133,0.3187697231769562,0.0,0.8456294536590576,0.0,0.0,5.0,24.0,1.0,1.0,0.0,0.1736072897911071,-5.281073093414307
OZJAFRKWWJNGFI-UHFFFAOYSA-N,OZJAFRKWWJNGFI,CCN1CCN(C(=O)CN(CC)S(=O)(=O)c2ccc(F)cc2)CC1,geom_drugs,True,batch2,-5.792173862457275,0.2533532083034515,0.4807548224925995,1.7092610597610474,3.3979103565216064,1.1492472887039185,1.0,1.0,0.8333333134651184,0.0,2.279297351837158,0.0,0.0069065643474459,6.1806960105896,0.2725056111812591,0.1273267120122909,0.3288758099079132,0.0,0.0,12.0,28.0,5.0,1.0,0.0129166664555668,0.376556783914566,-5.792173862457275
OZJSIZWZVYVUQC-UHFFFAOYSA-N,OZJSIZWZVYVUQC,S=C(Nc1ccccc1)N1CCN(C(=S)Nc2ccccc2)CC1,geom_drugs,True,batch2,-5.309194087982178,0.250310480594635,1.513824462890625,2.5417940616607666,2.642172336578369,1.139498233795166,1.0,0.8235852122306824,0.5833333134651184,0.0,2.2427868843078613,0.0,0.0,4.183879375457764,0.4122026562690735,0.0,0.7380710244178772,0.0,0.0,7.0,17.0,4.0,4.0,0.0,0.260363757610321,-5.309194087982178
OZKNLHUHDSYABU-UHFFFAOYSA-O,OZKNLHUHDSYABU,O=C(C[NH2+]CCc1ccccc1)N1CCc2ccccc2C1,geom_drugs,True,batch2,-5.959610939025879,0.2762261629104614,1.4305423498153689,2.589287281036377,2.231663703918457,1.0445878505706787,1.0,1.0,0.7272727489471436,0.0,2.1456046104431152,0.0,0.0527821667492389,4.2773118019104,0.0,0.1411002576351165,0.5412445664405823,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.1661985218524933,-5.959610939025879
OZLINPQJPZYEMP-UHFFFAOYSA-N,OZLINPQJPZYEMP,CCC(C)(C)n1nnnc1C(CC(C)C)N1CCC(C(N)=O)CC1,geom_drugs,True,batch2,-4.242294788360596,0.2500349581241607,4.033472537994385,4.3923659324646,1.2209503650665283,1.2239713668823242,1.0,0.949233889579773,0.5,0.0,2.2536683082580566,0.0,0.0,0.7859407663345337,0.9357467889785768,0.0,1.0,1.0,0.5243847370147705,9.0,19.0,3.0,1.0,0.213785707950592,0.0980095639824867,-4.242294788360596
OZMZBFYVNNVZIM-GHRIWEEISA-N,OZMZBFYVNNVZIM,C/C(=C\c1ccccc1)CN1CCN(C(C)C)C(CCO)C1,geom_drugs,True,batch2,-6.613109111785889,0.2548697888851166,2.784422874450684,3.958057165145874,2.7689132690429688,1.136229395866394,1.0,1.0,0.5909090638160706,1.0,1.8037900924682613,0.0,0.0322979390621185,4.939666748046875,0.0,0.1376563906669616,1.0,0.0,0.0,3.0,26.0,1.0,1.0,0.0,0.1775515228509903,-6.613109111785889
OZOKUTKRMHAFKF-UHFFFAOYSA-N,OZOKUTKRMHAFKF,Cc1cc(C)c(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)o1,geom_drugs,True,batch2,-5.840939044952393,0.2502357959747314,3.0880863666534424,4.289071083068848,2.008183479309082,1.1508530378341677,1.0,1.0,0.6666666865348816,0.0,2.335999727249145,0.0,0.0,2.741990804672241,0.8036084771156311,0.0,0.6965316534042358,0.0,0.0,8.0,25.0,4.0,3.0,0.0,0.1463221609592437,-5.840939044952393
OZRQIATWUAJNHF-UHFFFAOYSA-N,OZRQIATWUAJNHF,CCN(CC)S(=O)(=O)c1cccc(NC2=NCCCCC2)c1,geom_drugs,True,batch2,-4.898249626159668,0.250908225774765,3.2083725929260254,4.028743267059326,2.350599527359009,1.0927025079727173,1.0,1.0,0.6363636255264282,0.0,2.1188058853149414,0.0,0.0,1.3200621604919434,0.6704785227775574,0.0,1.0,0.0,0.0,10.0,24.0,3.0,1.0,0.0176999997347593,0.1191833466291427,-4.898249626159668
OZRQMWIPQPVTRT-UHFFFAOYSA-N,OZRQMWIPQPVTRT,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,geom_drugs,True,batch2,-6.122051239013672,0.2409614622592926,3.978250503540039,4.4221510887146,1.4740208387374878,1.0203297138214111,0.984786093235016,0.9232904314994812,0.4545454680919647,1.0,1.7391666173934937,0.0,0.0018246353138238,6.352561950683594,0.1888400763273239,0.0437805242836475,0.7853515148162842,0.0,0.0,9.0,19.0,1.0,2.0,0.0296388883143663,0.1608156263828277,-6.122051239013672
OZWRNLUDQVRONC-UHFFFAOYSA-N,OZWRNLUDQVRONC,OCC1(CCc2ccccc2)CCN(Cc2ccccc2Cl)CC1,geom_drugs,True,batch2,-5.974440574645996,0.2661382257938385,3.970316410064697,3.236330270767212,0.6881992816925049,1.1895626783370972,1.0,1.0,0.5,2.0,1.765851974487305,0.0,0.0801106989383697,4.6204023361206055,0.5764809250831604,0.1326607763767242,1.0,0.0,0.0,7.0,25.0,0.0,1.0,0.0,0.1317593306303024,-5.974440574645996
OZXJRYIPSBLOOT-UHFFFAOYSA-N,OZXJRYIPSBLOOT,COC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)N1CCOCC1,geom_drugs,True,batch2,-5.744874000549316,0.2335421293973922,4.508978843688965,5.341212749481201,2.0302445888519287,1.0735197067260742,0.998416543006897,0.7676295638084412,0.5,2.0,1.920471668243408,0.0,0.0057041486725211,5.571577072143555,0.2364310026168823,0.0465457364916801,0.4834405183792114,0.0,0.0,4.0,13.0,3.0,3.0,0.1689999997615814,0.1443272829055786,-5.744874000549316
OZZIJTXTYXPEJY-UHFFFAOYSA-O,OZZIJTXTYXPEJY,CCCCCCCc1c(O)nc(SCC[NH+]2CCOCC2)[nH]c1=O,geom_drugs,True,batch2,-3.8495781421661377,0.2602649629116058,1.140976905822754,1.848569631576538,3.3464226722717285,1.2249462604522705,1.0,1.0,0.6666666865348816,0.0,2.113664627075196,0.0,0.0227354113012552,5.791215896606445,0.3015697300434112,0.1218174844980239,0.4159388542175293,1.0,0.8276039958000183,6.0,24.0,4.0,2.0,0.2183333337306976,0.1616759449243545,-3.8495781421661377
PABJGQHFHNANMW-UHFFFAOYSA-N,PABJGQHFHNANMW,S=C1NCN(CCc2ccccc2)CN1Cc1ccccc1,geom_drugs,True,batch2,-5.781493186950684,0.2420387119054794,3.2345118522644043,4.152591228485107,1.7694082260131836,1.0542795658111572,1.0,1.0,0.6363636255264282,1.0,1.8495582342147827,0.0,0.0,5.567821502685547,0.1587600708007812,0.0,0.565364420413971,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.1512961536645889,-5.781493186950684
PADVCUJHQUFPMP-UHFFFAOYSA-N,PADVCUJHQUFPMP,O=C(c1ccccc1)N1CCN(CCc2ccccn2)CC1,geom_drugs,True,batch2,-5.916473865509033,0.3007699251174927,2.513305902481079,1.520405650138855,1.7478327751159668,1.024200677871704,1.0,1.0,0.6818181872367859,0.0,2.2387943267822266,0.0,0.1046720221638679,3.1114323139190674,0.787351131439209,0.1048774942755699,0.9899170398712158,0.0,0.0,11.0,26.0,3.0,2.0,0.0,0.2047201097011566,-5.916473865509033
PADWIGXECYZADR-UHFFFAOYSA-N,PADWIGXECYZADR,Cc1ccc(-n2c(=O)cc(N3CCCCCC3)[nH]c2=O)cc1,geom_drugs,True,batch2,-7.627821445465088,0.2712886035442352,0.9867375493049622,1.2488421201705933,2.8665881156921387,1.0069677829742432,1.0,0.9929835200309752,0.7272727489471436,0.0,2.106521844863892,0.0,0.0361034795641899,2.336862802505493,0.0,0.0434947684407234,0.7505351305007935,1.0,0.4412630796432495,8.0,18.0,5.0,1.0,0.0,0.160112515091896,-7.627821445465088
PAIOUHGNWUEYKC-UHFFFAOYSA-N,PAIOUHGNWUEYKC,OCC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,geom_drugs,True,batch2,-6.67508602142334,0.252674400806427,2.202726125717163,3.1029417514801025,3.416471004486084,1.0375053882598877,1.0,1.0,0.6363636255264282,1.0,1.9796794652938845,0.0,0.0218483377248048,5.258391857147217,0.0,0.1260295361280441,0.8938583731651306,0.0,0.0,3.0,20.0,3.0,1.0,0.0239000003784894,0.2581722140312195,-6.67508602142334
PAJAFJXPYSPZBO-UHFFFAOYSA-N,PAJAFJXPYSPZBO,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccc(Cl)cc1,geom_drugs,True,batch2,-5.414867877960205,0.2489263713359832,3.832995891571045,3.6254048347473145,0.9548323154449464,1.0195555686950684,1.0,1.0,0.5909090638160706,1.0,2.007848024368286,0.0,0.0109447073191404,5.538722515106201,0.641731858253479,0.0429596602916717,0.767750084400177,0.0,0.0,8.0,18.0,2.0,4.0,0.0592777766287326,0.2570028007030487,-5.414867877960205
PAKQAHNCXZCIGZ-UHFFFAOYSA-N,PAKQAHNCXZCIGZ,O=[N+]([O-])c1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,-5.54682207107544,0.2505353987216949,3.953907012939453,5.169300556182861,2.033965349197388,1.1162724494934082,1.0,1.0,0.5416666865348816,0.0,2.28955340385437,0.0,0.0,8.993800163269043,0.0,0.0,0.5236979722976685,0.0,0.0,5.0,27.0,1.0,1.0,0.0,0.1588168740272522,-5.54682207107544
PALAJFUMXSBILM-UHFFFAOYSA-N,PALAJFUMXSBILM,O=S(=O)(c1ccccc1)N1CCC(N2CCCCCC2)CC1,geom_drugs,True,batch2,-6.512922763824463,0.2900417447090149,0.9687435626983644,2.6075308322906494,2.9336471557617188,1.0924158096313477,1.0,1.0,0.8181818127632141,0.0,2.3224050998687744,0.0,0.0869506672024726,4.096645832061768,0.5237871408462524,0.1063073351979255,0.9448603987693788,0.0,0.0,6.0,25.0,4.0,1.0,0.0,0.214802086353302,-6.512922763824463
PALXEUVWNGHGKV-UHFFFAOYSA-N,PALXEUVWNGHGKV,Oc1cc2c(cc1C(c1ccc(Cl)c(Cl)c1)N1CCCC1)OCO2,geom_drugs,True,batch2,-5.868199348449707,0.2325287759304046,4.261502742767334,4.742449760437012,1.1479473114013672,1.0880286693572998,0.9612991809844972,0.7676295638084412,0.5,1.0,1.749969244003296,0.0,0.002663014922291,6.784970760345459,0.0,0.132371187210083,0.7161687612533569,0.0,0.0,3.0,12.0,3.0,3.0,0.0,0.1177417933940887,-5.868199348449707
PAOOBIYLRVXJOM-UHFFFAOYSA-N,PAOOBIYLRVXJOM,Cc1ccnc(NC2(C(F)(F)F)N=C(c3ccccc3)NC2=O)c1,geom_drugs,True,batch2,-5.991788864135742,0.2697664201259613,0.282810240983963,1.7103840112686155,3.3523988723754883,0.980673849582672,1.0,1.0,0.8333333134651184,1.0,2.010361671447754,0.0,0.0483947657048702,3.301941633224488,0.0,0.0970413163304328,0.4953473210334778,0.0,0.0,8.0,17.0,5.0,2.0,0.1063333302736282,0.5717633962631226,-5.991788864135742
PAPGUHQDPFIYQU-UHFFFAOYSA-O,PAPGUHQDPFIYQU,O=C(C1CCC[NH+](Cc2ccc(Cl)cc2)C1)N1CCCCC1,geom_drugs,True,batch2,-6.153954029083252,0.2682419717311859,2.890439987182617,3.920830249786377,2.48649001121521,1.1005878448486328,1.0,1.0,0.6818181872367859,0.0,2.24079966545105,0.0,0.0388418659567832,4.706795692443848,0.0,0.137037456035614,1.0,0.0,0.0,9.0,32.0,3.0,2.0,0.0,0.1329109072685241,-6.153954029083252
PARMKERRNYZWEM-UHFFFAOYSA-N,PARMKERRNYZWEM,COc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1OC,geom_drugs,True,batch2,-6.373411178588867,0.2479501068592071,0.8495039343833923,2.3375964164733887,2.924334049224853,0.9809605479240416,1.0,0.9929835200309752,0.7272727489471436,1.0,1.7559632062911987,0.0,0.0,2.5380704402923584,0.0,0.0,0.8217514157295227,2.0,1.2258340120315552,9.0,18.0,5.0,4.0,0.5141666531562805,0.1860112845897674,-6.373411178588867
PATDWCYBNWFRDO-UHFFFAOYSA-N,PATDWCYBNWFRDO,CN(C)CCN=Cc1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch2,-6.400155544281006,0.230406105518341,1.641945481300354,3.317346811294556,2.528411388397217,1.14824378490448,1.0,1.0,0.75,3.0,1.9418463706970213,0.0,0.0225661825388669,4.601995944976807,0.1368065923452377,0.0737733766436576,0.5506806969642639,0.0,0.0,7.0,21.0,6.0,1.0,0.4384285807609558,0.1284146010875702,-6.400155544281006
PATGJBRXGOWEMN-UHFFFAOYSA-N,PATGJBRXGOWEMN,Fc1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2,geom_drugs,True,batch2,-5.073221206665039,0.2260485738515854,4.803567409515381,3.89204216003418,-0.1047885492444038,1.038881778717041,0.8931244015693665,0.6938678622245789,0.4583333432674408,0.0,2.101012706756592,0.0,0.0,2.5422492027282715,0.0,0.0,0.7831385135650635,0.0,0.0,6.0,12.0,3.0,3.0,0.0,0.1467237323522567,-5.073221206665039
PAVUUPCGSDKDRN-UHFFFAOYSA-N,PAVUUPCGSDKDRN,Fc1ccc(CN2CCN3CCCC3C2C2CCCCC2)cc1F,geom_drugs,True,batch2,-5.732976913452148,0.2600557208061218,3.8112096786499023,5.0217108726501465,2.4896223545074463,1.1524873971939087,1.0,0.8989834189414978,0.5,0.0,2.391697645187378,0.0,0.0218426212668418,5.319806098937988,0.2168865799903869,0.1343441754579544,1.0,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.1090309917926788,-5.732976913452148
PAWJOLDYSVNDLF-UHFFFAOYSA-N,PAWJOLDYSVNDLF,CCCCCCOc1ccc(CN2CCN(CC)CC2)cc1,geom_drugs,True,batch2,-4.748746871948242,0.3079666197299957,0.7819094061851501,1.4637765884399414,3.217268466949463,1.1649032831192017,1.0,1.0,0.7272727489471436,0.0,2.273024320602417,0.0,0.1284448653459549,2.76405668258667,0.685596764087677,0.1346947848796844,1.0,0.0,0.0,10.0,28.0,2.0,2.0,0.0,0.0912997052073478,-4.748746871948242
PAZAYSWJIZATQD-UHFFFAOYSA-N,PAZAYSWJIZATQD,COc1ccc(CC(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1,geom_drugs,True,batch2,-4.876591682434082,0.2504810392856598,3.030733346939087,4.163646697998047,2.666586399078369,1.120917558670044,1.0,0.8714034557342529,0.5,0.0,2.245161771774292,0.0,0.0,3.905803442001343,0.0,0.0,0.1502008438110351,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.1287739425897598,-4.876591682434082
PBAUFUVAPZRWLA-UHFFFAOYSA-N,PBAUFUVAPZRWLA,CC(C(=O)Nc1cccc(C#N)c1)N(C)CCOc1ccccc1,geom_drugs,True,batch2,-5.568727970123291,0.2485171109437942,4.5014328956604,4.983335971832275,2.372905969619751,1.1119426488876345,1.0,1.0,0.5,1.0,1.727073073387146,0.0,0.0176133979111909,5.492777824401856,0.0,0.1311070621013641,0.4138638973236084,0.0,0.0,4.0,22.0,2.0,2.0,0.0357333347201347,0.3190482854843139,-5.568727970123291
PBBAGHKMIHSPJP-VQLDENSZSA-N,PBBAGHKMIHSPJP,CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)Cn1nnnc1N,geom_drugs,True,batch2,-6.430974006652832,0.2307592630386352,3.745490789413452,4.371845722198486,3.407200574874878,1.1008172035217283,1.0,1.0,0.5416666865348816,2.0,2.042806625366211,0.0,0.0,7.434113502502441,0.0,0.0,0.3714203238487243,0.0,0.0,6.0,27.0,0.0,0.0,0.0,0.1869305968284607,-6.430974006652832
PBBNFPFIUACSDL-UHFFFAOYSA-N,PBBNFPFIUACSDL,CCOC(=O)N1CCN(Cc2oc(CO)cc(=O)c2O)CC1,geom_drugs,True,batch2,-5.502466201782227,0.2706545889377594,3.913631439208984,4.065582275390625,0.8406702280044556,0.997734785079956,1.0,0.8535974025726318,0.5,2.0,1.7948845624923706,0.0,0.0771275758743286,3.631980657577514,0.0,0.080810971558094,0.0716653615236282,1.0,0.9287778735160828,8.0,20.0,4.0,4.0,0.3620833456516266,0.088599793612957,-5.502466201782227
PBBWYCAMPRXCHF-UHFFFAOYSA-O,PBBWYCAMPRXCHF,COc1ccc(-c2csc(N[NH2+]C3=NCCCCC3)n2)cc1,geom_drugs,True,batch2,-5.859635829925537,0.2663207948207855,2.7946670055389404,3.027306318283081,1.4024356603622437,1.0421218872070312,1.0,0.7935730814933777,0.5909090638160706,1.0,1.846616506576538,0.0,0.0527187101542949,5.327672004699707,0.4723993241786957,0.1634843349456787,0.8745085597038269,0.0,0.0,6.0,13.0,3.0,1.0,0.031199999153614,0.3722609877586365,-5.859635829925537
PBBXBCYFLZBTIC-UHFFFAOYSA-N,PBBXBCYFLZBTIC,C=CCNC(=S)N1CCC(C(=O)c2ccc(OC)cc2)CC1,geom_drugs,True,batch2,-5.98559045791626,0.2413628697395324,1.1137303113937378,2.3633432388305664,3.304780960083008,1.0738064050674438,1.0,1.0,0.6363636255264282,1.0,1.9617571830749512,0.0,0.0,5.821993350982666,0.1390995979309082,0.0,0.2836615741252899,0.0,0.0,2.0,25.0,2.0,2.0,0.0,0.2365675866603851,-5.98559045791626
PBDIMGYCWCHOGE-UHFFFAOYSA-O,PBDIMGYCWCHOGE,CC1CCN(CC(=O)Nc2ccc(S(=O)(=O)[NH2+]C3CC3)cc2)CC1,geom_drugs,True,batch2,-4.831862926483154,0.273630142211914,0.8953117728233337,0.9672345519065856,2.803396463394165,1.1631253957748413,1.0,0.9970521926879884,0.5416666865348816,0.0,2.226036310195923,0.0,0.0521247312426567,5.028360843658447,0.0,0.1202250346541404,0.80064457654953,1.0,0.8262075781822205,4.0,20.0,3.0,1.0,0.1924166679382324,0.1364071816205978,-4.831862926483154
PBEBCFQXCNGADO-UHFFFAOYSA-N,PBEBCFQXCNGADO,Cc1cc(C)cc(OCC(=O)NNC(=S)NC(=O)C2CC2)c1,geom_drugs,True,batch2,-4.796687602996826,0.2528986036777496,3.30747938156128,4.161213874816895,2.9128713607788086,1.0365017652511597,1.0,1.0,0.5909090638160706,0.0,2.109090566635132,0.0,0.0,4.025215148925781,0.3678324520587921,0.0,0.6975018382072449,0.0,0.0,7.0,21.0,3.0,1.0,0.1621666699647903,0.1480070054531097,-4.796687602996826
PBFQITVDCZVKMR-UHFFFAOYSA-N,PBFQITVDCZVKMR,CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)NC1CCCC1,geom_drugs,True,batch2,-5.74208402633667,0.2551997900009155,2.688458204269409,3.498199224472046,2.8760812282562256,1.153261661529541,1.0,1.0,0.5833333134651184,1.0,1.940812945365905,0.0,0.0332834050059318,4.327508926391602,0.2732400894165039,0.0914712995290756,1.0,0.0,0.0,8.0,21.0,3.0,2.0,0.0143999997526407,0.1480437815189361,-5.74208402633667
PBFRGEGTZRVYPI-UHFFFAOYSA-N,PBFRGEGTZRVYPI,Cc1ccc(CNC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1,geom_drugs,True,batch2,-5.742966175079346,0.2400331348180771,0.3497785329818725,1.86724066734314,3.266652584075928,1.225892424583435,1.0,1.0,0.625,1.0,1.9367588758468628,0.0,0.0,2.501635789871216,0.0,0.0,0.8221747279167175,0.0,0.0,9.0,22.0,4.0,2.0,0.0,0.2455394715070724,-5.742966175079346
PBFYXGZMUFFNNM-UHFFFAOYSA-N,PBFYXGZMUFFNNM,COc1ccc(OC)c2c(C)cc(N3CCCCCC3)nc12,geom_drugs,True,batch2,-5.238609790802002,0.2852008938789367,4.206166744232178,4.070765972137451,0.8854771852493286,1.0456486940383911,1.0,1.0,0.5909090638160706,0.0,2.441654682159424,0.0,0.0728402286767959,4.585331439971924,0.3165886700153351,0.1176900342106819,1.0,0.0,0.0,8.0,25.0,2.0,1.0,0.0,0.1209074035286903,-5.238609790802002
PBIDASPWDOYNKT-LPYMAVHISA-N,PBIDASPWDOYNKT,N#CC1=CN(Cc2ccccc2)C=C(/C=N/Nc2ccccc2)C1,geom_drugs,True,batch2,-4.817654609680176,0.1965939998626709,5.156967639923096,5.855058670043945,3.122126817703247,1.0738351345062256,0.8209277987480164,0.6719930768013,0.375,1.0,2.007657289505005,0.0,0.0,2.2289834022521973,0.8078073263168335,0.0,1.0,0.0,0.0,3.0,13.0,2.0,0.0,0.0,0.1454404592514038,-4.817654609680176
PBIHNXAJBLOCMX-UHFFFAOYSA-N,PBIHNXAJBLOCMX,Cc1ccc(Cl)cc1NC(=S)NCCCSC1CCCCC1,geom_drugs,True,batch2,-5.095147132873535,0.2401517331600189,1.5149255990982056,2.939969062805176,2.637733221054077,1.1685734987258911,1.0,1.0,0.6818181872367859,1.0,1.8908815383911133,0.0,0.0,3.3133223056793213,0.4677492976188659,0.0,0.8894177079200745,0.0,0.0,10.0,21.0,2.0,1.0,0.0,0.1655905842781067,-5.095147132873535
PBJHOGNIQFLWPL-UHFFFAOYSA-N,PBJHOGNIQFLWPL,Cc1ccnc(N2CCCC(C(=O)NCc3cccs3)C2)n1,geom_drugs,True,batch2,-4.931881427764893,0.2433602064847946,4.057309150695801,2.972447156906128,0.3180713355541229,1.0288171768188477,1.0,0.949233889579773,0.5454545617103577,1.0,2.000014305114746,0.0,0.0,3.04817008972168,0.0,0.0,0.6322572231292725,0.0,0.0,12.0,20.0,3.0,2.0,0.0,0.1685375273227691,-4.931881427764893
PBKMOQKLVMSLBX-UHFFFAOYSA-N,PBKMOQKLVMSLBX,CN(C)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,geom_drugs,True,batch2,-5.797300338745117,0.2511478066444397,2.130906820297241,1.872232913970948,3.136396884918213,1.081892490386963,1.0,1.0,0.6818181872367859,0.0,2.234827756881714,0.0,0.0,2.7398219108581543,0.0,0.0,0.7232580184936523,1.0,0.383234828710556,7.0,25.0,3.0,1.0,0.0390000008046627,0.2106175869703292,-5.797300338745117
PBLKYWYSALBZSA-UHFFFAOYSA-N,PBLKYWYSALBZSA,CCC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1cccc(OC)c1,geom_drugs,True,batch2,-4.563693046569824,0.2509365677833557,4.082356929779053,5.214641571044922,2.6503243446350098,1.0912975072860718,1.0,0.7716982960700989,0.4583333432674408,0.0,2.105429172515869,0.0,0.0,7.531391620635986,0.0,0.0,0.3629324734210968,0.0,0.0,8.0,15.0,3.0,1.0,0.2035714238882064,0.1592872142791748,-4.563693046569824
PBLSLAYXBLOYBO-UHFFFAOYSA-N,PBLSLAYXBLOYBO,COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1N1CCCC1,geom_drugs,True,batch2,-3.952141523361206,0.221430167555809,4.954115867614746,5.653578758239746,2.056956052780152,1.1458351612091064,0.92465478181839,0.7198113203048706,0.4583333432674408,1.0,1.8440361022949217,0.0,0.0,5.54119348526001,0.2227280437946319,0.0,0.6912779808044434,0.0,0.0,3.0,13.0,3.0,2.0,0.0,0.170841097831726,-3.952141523361206
PBMKKGSVSNVDKN-UHFFFAOYSA-N,PBMKKGSVSNVDKN,O=C(NC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1,geom_drugs,True,batch2,-5.953226089477539,0.2439193725585937,4.024449348449707,4.839084625244141,2.998632431030273,0.9602580666542052,0.9709548354148864,0.7716982960700989,0.5,1.0,2.038093328475952,0.0,0.0,8.193246841430664,0.0,0.0,0.4548415541648865,0.0,0.0,2.0,15.0,3.0,2.0,0.0,0.2690480947494507,-5.953226089477539
PBNJGMAIWKFONB-UHFFFAOYSA-N,PBNJGMAIWKFONB,COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccc(F)cc1,geom_drugs,True,batch2,-4.204540252685547,0.2007032036781311,4.946802616119385,4.497159004211426,0.190953329205513,0.982422947883606,0.7445386648178101,0.7445386648178101,0.375,0.0,2.3615684509277344,0.0,0.0151404971256852,5.3203654289245605,0.5692836046218872,0.0465888231992721,1.0,0.0,0.0,1.0,13.0,0.0,2.0,0.0,0.1494462341070175,-4.204540252685547
PBPLMXZTKKHCIJ-UHFFFAOYSA-O,PBPLMXZTKKHCIJ,CCOc1ccc(Cl)cc1C[NH2+]CCCSc1nc(C)cc(C)n1,geom_drugs,True,batch2,-4.259119510650635,0.2591245472431183,1.534953236579895,3.0576531887054443,2.39021372795105,1.209376335144043,1.0,0.9929835200309752,0.625,1.0,1.873020052909851,0.0,0.0423831231892108,4.602776050567627,0.0,0.1386347115039825,0.7526499032974243,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.1647854149341583,-4.259119510650635
PBQOMWDSAYDUSJ-UHFFFAOYSA-N,PBQOMWDSAYDUSJ,COc1cccc(C(=O)C2CCCN(Cc3ccc(F)cc3)C2)c1,geom_drugs,True,batch2,-6.020725727081299,0.2732512354850769,1.795085906982422,2.8820033073425293,2.863638639450073,1.1037418842315674,1.0,1.0,0.625,0.0,2.1242012977600098,0.0,0.0500888377428054,4.393558025360107,0.0,0.1430351883172989,0.9670563340187072,0.0,0.0,5.0,28.0,2.0,2.0,0.0,0.3326835334300995,-6.020725727081299
PBUKUBONNQAXMX-UHFFFAOYSA-O,PBUKUBONNQAXMX,CCOC(=O)c1cnc2c(Cl)cccc2c1NCC[NH+](C)C,geom_drugs,True,batch2,-5.382808685302734,0.2444184422492981,4.050856590270996,4.35929536819458,1.2703381776809692,1.0503512620925903,0.9781801104545592,0.8292453289031982,0.5454545617103577,2.0,1.9188755750656128,0.0,0.0392603799700737,4.92331075668335,0.4755445718765259,0.0824890881776809,1.0,0.0,0.0,7.0,13.0,2.0,2.0,0.0,0.1781321465969085,-5.382808685302734
PBYDVOJPMHDHHT-UHFFFAOYSA-N,PBYDVOJPMHDHHT,CC1(NC(=S)Nc2ccc3ccccc3c2)CCS(=O)(=O)C1,geom_drugs,True,batch2,-6.341894149780273,0.243228480219841,2.829974412918091,2.927939891815185,1.3016144037246704,1.0309103727340698,1.0,0.9929835200309752,0.6363636255264282,1.0,2.031031847000122,0.0,0.0,3.893008232116699,0.4640544950962066,0.0,0.4206096529960632,0.0,0.0,7.0,18.0,2.0,2.0,0.0,0.1754045188426971,-6.341894149780273
PBYUVGZTMHHJAK-UHFFFAOYSA-N,PBYUVGZTMHHJAK,O=C(CN1CCN(c2ccccc2)CC1)NCc1ccc(F)cc1,geom_drugs,True,batch2,-6.324600696563721,0.2815232574939728,3.915860414505005,2.935598373413086,0.231521800160408,1.101562738418579,1.0,1.0,0.5416666865348816,1.0,2.042367458343506,0.0,0.0906144827604293,3.650238037109375,0.5393295288085938,0.0953250527381897,1.0,1.0,0.532396674156189,7.0,23.0,2.0,3.0,0.0,0.1705155670642852,-6.324600696563721
PBZFNQKIGGFCMA-UHFFFAOYSA-N,PBZFNQKIGGFCMA,CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1,geom_drugs,True,batch2,-5.504090309143066,0.3103448152542114,2.448655128479004,2.158688545227051,3.2063100337982178,1.1499067544937134,1.0,1.0,0.625,0.0,2.1233556270599365,0.0,0.1335633397102356,3.310014247894287,0.6253824830055237,0.1339680850505828,1.0,0.0,0.0,8.0,27.0,3.0,2.0,0.0077499998733401,0.1675472855567932,-5.504090309143066
PCDJYWDCDHAQKE-FNORWQNLSA-N,PCDJYWDCDHAQKE,O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccccn1,geom_drugs,True,batch2,-6.187389373779297,0.235102504491806,3.932439088821411,4.512521266937256,2.830780506134033,1.0063081979751587,1.0,0.9686915278434752,0.5454545617103577,2.0,1.814438343048096,0.0,0.0,5.183716773986816,0.1342124938964843,0.0,0.766147792339325,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1498411893844604,-6.187389373779297
PCFYVQPMXRBNFB-UHFFFAOYSA-N,PCFYVQPMXRBNFB,Cc1ccccc1NC(=S)N1CCCN(Cc2ccc(F)cc2)C1,geom_drugs,True,batch2,-5.560152053833008,0.2523614764213562,4.429760932922363,5.213337421417236,2.990823268890381,1.132473111152649,1.0,0.9480178356170654,0.4583333432674408,2.0,2.012481212615967,0.0,0.0488765649497509,4.455798625946045,0.0,0.1449955105781555,0.2077846974134445,0.0,0.0,3.0,19.0,1.0,0.0,0.0,0.1390757113695144,-5.560152053833008
PCKGDQQDSSOEMM-UHFFFAOYSA-N,PCKGDQQDSSOEMM,O=[N+]([O-])c1ccc(N2CCN(CCOCCO)CC2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-7.460712432861328,0.2966941893100738,0.9334608316421508,2.649035692214966,2.952533483505249,1.0728315114974976,1.0,1.0,0.7083333134651184,1.0,1.6800270080566406,0.0,0.1228957399725914,2.8131308555603027,0.7274866104125977,0.127581238746643,1.0,0.0,0.0,5.0,24.0,6.0,2.0,0.6222000122070312,0.2970571517944336,-7.460712432861328
PCLFLMXZOWJNHB-UHFFFAOYSA-N,PCLFLMXZOWJNHB,Cc1nc(N2CCN(c3ccccc3F)CC2)[nH]c(=O)c1C,geom_drugs,True,batch2,-7.338103771209717,0.2477364242076873,2.202336549758911,3.0013718605041504,1.8501605987548828,0.9825662970542908,1.0,1.0,0.7272727489471436,1.0,2.0333187580108643,0.0,0.0,5.184779644012451,0.5807807445526123,0.0,0.5669762492179871,0.0,0.0,5.0,24.0,4.0,2.0,0.0,0.1303393393754959,-7.338103771209717
PCLHKGUXLPVCAI-UDWIEESQSA-N,PCLHKGUXLPVCAI,N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1ccsc1,geom_drugs,True,batch2,-5.714926719665527,0.2750482261180877,2.533355474472046,3.425497770309448,2.558765411376953,0.9065232872962952,1.0,0.7676295638084412,0.6363636255264282,0.0,2.2497947216033936,0.0,0.000576352875214,6.667215347290039,0.4227872192859649,0.0116389887407422,0.8046541213989258,0.0,0.0,2.0,12.0,4.0,0.0,0.0874999985098838,0.1763076931238174,-5.714926719665527
PCLJRUFFIAQPFH-UHFFFAOYSA-N,PCLJRUFFIAQPFH,OCCC1CN(Cc2ccon2)CCN1Cc1ccccc1,geom_drugs,True,batch2,-5.916981220245361,0.2597982287406921,3.974096775054932,4.887481212615967,1.835132479667664,1.0448458194732666,1.0,1.0,0.5454545617103577,1.0,1.8922728300094604,0.0,0.0385258682072162,4.485782146453857,0.0,0.1164877414703369,0.368040919303894,0.0,0.0,7.0,22.0,1.0,2.0,0.0,0.2154628634452819,-5.916981220245361
PCNBTDSMRUMXKS-UHFFFAOYSA-N,PCNBTDSMRUMXKS,COc1ccc(N/C(N)=N/c2nc(C)cc(C)n2)c(OC)c1,geom_drugs,True,batch2,-4.287517547607422,0.2743677198886871,1.9909114837646484,3.541952848434448,2.310984373092652,0.9902222156524658,1.0,0.94516521692276,0.6818181872367859,0.0,2.105272054672241,0.0,0.0390764661133289,3.601957082748413,0.3490663766860962,0.0406871661543846,0.4384520351886749,0.0,0.0,11.0,18.0,5.0,2.0,0.4124999940395355,0.097457081079483,-4.287517547607422
PCNZNIVBYSJFKW-UHFFFAOYSA-N,PCNZNIVBYSJFKW,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Cl)c1Cl,geom_drugs,True,batch2,-6.3226094245910645,0.2967788577079773,3.77774977684021,2.512639045715332,0.5244219899177551,1.1141505241394043,1.0,1.0,0.5833333134651184,1.0,1.9398757219314573,0.0,0.1249261870980262,3.173550844192505,0.5649430751800537,0.124948039650917,0.2854525744915008,0.0,0.0,13.0,24.0,4.0,3.0,0.0,0.1389895528554916,-6.3226094245910645
PCOBBVZJEWWZFR-UHFFFAOYSA-O,PCOBBVZJEWWZFR,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1[NH3+],geom_drugs,True,batch2,-4.720340251922607,0.2753342688083648,1.0101970434188845,2.303598403930664,3.2701611518859863,0.9869821071624756,1.0,0.8932783007621765,0.6818181872367859,0.0,2.260582447052002,0.0,0.0403567254543304,2.553255081176758,0.6753950119018555,0.0448053628206253,0.7265538573265076,0.0,0.0,5.0,16.0,5.0,3.0,0.3000000119209289,0.2055864781141281,-4.720340251922607
PCPGFUCJDSXMAF-UHFFFAOYSA-N,PCPGFUCJDSXMAF,O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc(F)cc1,geom_drugs,True,batch2,-6.272918701171875,0.2512012124061584,4.079290866851807,3.3849027156829834,0.1170780956745147,0.9601433873176576,1.0,0.9751774072647096,0.5454545617103577,1.0,2.0896310806274414,0.0,0.0,5.083660125732422,0.5858421921730042,0.0,0.6521669626235962,0.0,0.0,10.0,21.0,3.0,2.0,0.0,0.1525057703256607,-6.272918701171875
PCPIXIZIQACFDK-UHFFFAOYSA-N,PCPIXIZIQACFDK,CCCCCCN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,geom_drugs,True,batch2,-5.211705207824707,0.2110321670770645,4.030867099761963,4.960975646972656,2.523607015609741,1.0216773748397827,0.8687461018562317,0.6938678622245789,0.4545454680919647,1.0,1.8840065002441408,0.0,0.0,6.212400913238525,0.1100239530205726,0.0,0.5245276689529419,0.0,0.0,3.0,12.0,2.0,2.0,0.1066666692495346,0.2206906527280807,-5.211705207824707
PCQZHJBMIAHXRZ-BJMVGYQFSA-N,PCQZHJBMIAHXRZ,CCOc1cc(/C=C(\C#N)c2[nH]nc(N)c2C#N)ccc1O,geom_drugs,True,batch2,-5.838369846343994,0.2557368874549866,4.455007553100586,4.769627094268799,1.6800369024276731,0.9382365345954896,1.0,0.94516521692276,0.5454545617103577,1.0,1.7806451320648191,0.0,0.0,3.12548828125,0.0,0.0,0.6255276799201965,1.0,0.4950873553752899,6.0,18.0,2.0,2.0,0.3416190445423126,0.3408266901969909,-5.838369846343994
PCRMKKMKFBAEKN-UHFFFAOYSA-N,PCRMKKMKFBAEKN,CCN(CC)C(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,geom_drugs,True,batch2,-5.4916276931762695,0.2529601156711578,2.315643548965454,3.226330280303955,1.89669406414032,1.1859498023986816,1.0,0.8495286703109741,0.5416666865348816,0.0,2.252031087875366,0.0,0.0063621080480515,6.158755779266357,0.2077236920595169,0.1135298535227775,0.2020347267389297,0.0,0.0,5.0,17.0,4.0,0.0,0.0,0.1882615983486175,-5.4916276931762695
PCSZMBNFDRKOBH-UHFFFAOYSA-N,PCSZMBNFDRKOBH,Cc1ccc2c(c1)c1cccc3c1n2CCN3CCC(N)=O,geom_drugs,True,batch2,-4.714988708496094,0.2533283829689026,4.995795726776123,5.821239948272705,1.819786787033081,0.9794982075691224,0.9807174205780028,0.9192217588424684,0.5,0.0,2.253013849258423,0.0,0.0,9.863411903381348,0.0,0.0,0.1284244209527969,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.124204620718956,-4.714988708496094
PCTRYMLLRKWXGF-UHFFFAOYSA-O,PCTRYMLLRKWXGF,CCCC[NH2+]c1c(C(=O)OCC)c(C)nc2c1cnn2CC,geom_drugs,True,batch2,-4.231964588165283,0.244271233677864,4.403425693511963,4.494473934173584,0.8437503576278687,1.0655196905136108,1.0,0.7457547783851624,0.5454545617103577,1.0,1.825319766998291,0.0,0.0058911060914397,6.0253424644470215,0.4016692340373993,0.0433403439819812,0.7235233187675476,0.0,0.0,6.0,14.0,4.0,2.0,0.1513333320617675,0.1594678908586502,-4.231964588165283
PCTYBBRBVZHYJH-UHFFFAOYSA-N,PCTYBBRBVZHYJH,CCCCCC(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1,geom_drugs,True,batch2,-5.290224075317383,0.2400441616773605,3.1700599193573,2.753643274307251,0.6867696642875671,1.2154839038848877,1.0,1.0,0.5833333134651184,1.0,2.0751190185546875,0.0,0.0,5.775439262390137,0.5720798969268799,0.0,0.6924763321876526,0.0,0.0,15.0,24.0,2.0,3.0,0.0,0.1603536754846573,-5.290224075317383
PCWIIXOPLHDBSJ-UHFFFAOYSA-N,PCWIIXOPLHDBSJ,COCCN(C(=S)Nc1ccccc1C)C(C)c1ccco1,geom_drugs,True,batch2,-4.895933628082275,0.2413351535797119,3.050450563430786,3.5312392711639404,1.5758447647094729,1.0747814178466797,1.0,0.9711086750030518,0.5909090638160706,1.0,2.070375442504883,0.0,0.0,3.4741668701171875,0.41902956366539,0.0,0.6609675288200378,0.0,0.0,10.0,19.0,2.0,4.0,0.0,0.2230717539787292,-4.895933628082275
PCWMEJCLLUUVOT-UHFFFAOYSA-N,PCWMEJCLLUUVOT,CNS(=O)(=O)c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch2,-4.141175746917725,0.2480423003435135,4.608073711395264,5.296787738800049,1.2450075149536133,1.0589534044265747,0.9847522974014282,0.6979365348815918,0.4583333432674408,0.0,2.340581178665161,0.0,0.0,1.5922569036483765,0.4279875755310058,0.0,1.0,0.0,0.0,5.0,14.0,3.0,0.0,0.2049285769462585,0.2506884932518005,-4.141175746917725
PCYOBDVYBZDLGQ-UHFFFAOYSA-N,PCYOBDVYBZDLGQ,O=C(CN1CCCC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,geom_drugs,True,batch2,-5.487391948699951,0.268947571516037,2.7551791667938232,1.6565381288528442,2.524390459060669,1.1493046283721924,1.0,1.0,0.625,0.0,2.122442960739136,0.0,0.0415614694356918,5.436575412750244,0.8753209114074707,0.1451461315155029,1.0,1.0,0.3453444540500641,8.0,25.0,3.0,2.0,0.0810000002384185,0.1798098534345626,-5.487391948699951
PDFNQFKOWIQHLD-UHFFFAOYSA-N,PDFNQFKOWIQHLD,c1ccc(CN2CCC3(CC2)Nc2ccccc2CO3)cc1,geom_drugs,True,batch2,-6.092633724212647,0.3145543038845062,2.6068177223205566,1.7852776050567627,1.5789952278137207,1.0189247131347656,1.0,1.0,0.7272727489471436,0.0,2.305581569671631,0.0,0.1344572007656097,3.458414316177368,0.7860219478607178,0.1367207467555999,0.3523553609848022,0.0,0.0,9.0,27.0,3.0,3.0,0.0,0.0842975825071334,-6.092633724212647
PDGOQJHRISOWIS-CSKARUKUSA-N,PDGOQJHRISOWIS,C/C(N)=C(/C#N)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,geom_drugs,True,batch2,-5.428957939147949,0.2543404996395111,2.839637279510498,4.091270446777344,2.005396604537964,1.0151684284210205,1.0,0.7935730814933777,0.6666666865348816,0.0,2.1040024757385254,0.0,0.0,3.504066705703736,0.0,0.0,0.5549277067184448,0.0,0.0,5.0,14.0,6.0,1.0,0.8032500147819519,0.4088694453239441,-5.428957939147949
PDGWLXMAHRVODU-UHFFFAOYSA-N,PDGWLXMAHRVODU,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2C#Cc1ccccc1,geom_drugs,True,batch2,-5.450151920318604,0.2415403574705124,3.997246742248535,3.1818528175354004,2.2433178424835205,1.067957043647766,1.0,1.0,0.5416666865348816,1.0,2.0332508087158203,0.0,0.0,4.16156816482544,0.6122815608978271,0.0,0.3217059373855591,0.0,0.0,4.0,22.0,2.0,2.0,0.1342500001192093,0.2913583815097809,-5.450151920318604
PDIQWISRAALROZ-UHFFFAOYSA-O,PDIQWISRAALROZ,COc1ccc(C[NH2+]Cc2cccc(OC)c2OC)cc1Br,geom_drugs,True,batch2,-5.149570465087891,0.2875618934631347,3.899648427963257,4.698783874511719,1.8796043395996087,1.072028636932373,1.0,1.0,0.5454545617103577,1.0,1.9015172719955444,0.0,0.10254917293787,4.035850524902344,0.6345974802970886,0.1221199855208396,1.0,0.0,0.0,5.0,18.0,2.0,2.0,0.0,0.1468137800693512,-5.149570465087891
PDKLWPSFFQESMQ-UHFFFAOYSA-N,PDKLWPSFFQESMQ,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,geom_drugs,True,batch2,-5.196630001068115,0.2516049146652221,1.350021481513977,2.716790199279785,3.0703494548797607,1.0659785270690918,1.0,0.7676295638084412,0.6818181872367859,0.0,2.1968982219696045,0.0,0.0,1.0599910020828247,0.8088338971138,0.0,0.9001814126968384,0.0,0.0,3.0,13.0,4.0,1.0,0.0,0.1390198171138763,-5.196630001068115
PDLFBOJFVSJZHB-HMMYKYKNSA-N,PDLFBOJFVSJZHB,Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,-5.543821811676025,0.2863949835300445,1.8270478248596191,2.829686403274536,3.292000293731689,1.0551685094833374,1.0,1.0,0.6363636255264282,0.0,2.2016725540161133,0.0,0.0764278993010521,4.738034248352051,0.331716388463974,0.1380664408206939,0.965884804725647,0.0,0.0,7.0,22.0,3.0,0.0,0.0,0.1829128414392471,-5.543821811676025
PDLUASJINXEMLY-UHFFFAOYSA-N,PDLUASJINXEMLY,Cc1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)n[nH]1,geom_drugs,True,batch2,-5.333954334259033,0.2333971112966537,2.3372790813446045,3.330935001373291,3.3447296619415283,1.0282437801361084,1.0,1.0,0.6363636255264282,2.0,1.8400733470916748,0.0,0.0,6.147985935211182,0.1140232682228088,0.0,0.7357203364372253,0.0,0.0,7.0,25.0,2.0,0.0,0.006800000090152,0.0901283845305442,-5.333954334259033
PDMHICMFOPITJO-UHFFFAOYSA-N,PDMHICMFOPITJO,Cc1cc(C)cc(NC(=O)Nc2ccccc2N2CCCCC2)c1,geom_drugs,True,batch2,-4.838298797607422,0.2446353733539581,4.647083282470703,5.330166339874268,2.9646663665771484,1.1348243951797483,1.0,0.8973469734191895,0.4583333432674408,1.0,1.8311830759048464,0.0,0.0095294257625937,5.013181209564209,0.2020369321107864,0.0433556959033012,0.6053543090820312,0.0,0.0,8.0,18.0,2.0,1.0,0.0,0.1241122707724571,-4.838298797607422
PDNQEQLPPGCQPW-UHFFFAOYSA-N,PDNQEQLPPGCQPW,O=C(NNc1ccccc1)C(CCO)C(=O)NNc1ccccc1,geom_drugs,True,batch2,-6.448545455932617,0.2213166803121566,3.908376693725586,4.144785404205322,1.5556892156600952,1.0754408836364746,1.0,0.9192217588424684,0.5416666865348816,3.0,1.7334282398223877,0.0,0.0,3.627130031585693,0.3962829709053039,0.0,1.0,0.0,0.0,3.0,17.0,3.0,0.0,0.3034999966621399,0.160260871052742,-6.448545455932617
PDNZQQNYZWNULD-WOJGMQOQSA-N,PDNZQQNYZWNULD,CN1CCN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CC1,geom_drugs,True,batch2,-5.175520896911621,0.3117774426937103,3.032899618148804,3.848424911499024,3.3078885078430176,1.0722581148147583,1.0,1.0,0.5833333134651184,0.0,2.2600393295288086,0.0,0.1341544091701507,3.2233567237854004,0.7169924974441528,0.1341727077960968,0.5414315462112427,0.0,0.0,8.0,23.0,4.0,2.0,0.1439999938011169,0.139541283249855,-5.175520896911621
PDOHPXFQSLXGKB-MKMNVTDBSA-N,PDOHPXFQSLXGKB,COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)cc(OC)c1O,geom_drugs,True,batch2,-4.039950847625732,0.2859745919704437,2.853381395339966,2.08419418334961,2.295283555984497,0.9413046836853028,1.0,0.6460495591163635,0.5909090638160706,0.0,2.183030128479004,0.0,0.0465559661388397,3.4910213947296143,0.4434414207935333,0.0475522242486476,0.5212972164154053,0.0,0.0,3.0,12.0,6.0,0.0,0.6857777833938599,0.1342575699090957,-4.039950847625732
PDOOHGJKJOJDBE-UHFFFAOYSA-N,PDOOHGJKJOJDBE,CN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1,geom_drugs,True,batch2,-5.621509552001953,0.3014783561229706,1.84115207195282,3.417531728744507,2.2754688262939453,1.057060956954956,1.0,1.0,0.6363636255264282,0.0,2.220209836959839,0.0,0.110114000737667,4.096372604370117,0.4302973449230194,0.1346107423305511,0.3233948349952698,0.0,0.0,10.0,21.0,3.0,3.0,0.0,0.2036245614290237,-5.621509552001953
PDPJCNBRQBVQGQ-UHFFFAOYSA-N,PDPJCNBRQBVQGQ,O=C(NC1CCN(Cc2ccccc2)CC1)c1c(F)cccc1F,geom_drugs,True,batch2,-6.052483558654785,0.2871302962303161,3.2660069465637207,3.636146306991577,1.9574540853500368,1.0687024593353271,1.0,1.0,0.625,0.0,2.1121037006378174,0.0,0.0791414529085159,4.45368766784668,0.5837895274162292,0.1172337681055069,1.0,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.1382868736982345,-6.052483558654785
PDTAZOCERJJOKM-UHFFFAOYSA-N,PDTAZOCERJJOKM,C=CCN(CC=C)Cc1c(C)[nH]c2c(C)c(C)ccc2c1=O,geom_drugs,True,batch2,-4.816858291625977,0.2705726325511932,0.8967525959014893,1.160106897354126,2.938096284866333,1.075297474861145,1.0,1.0,0.8181818127632141,0.0,2.183626174926758,0.0,0.0427821241319179,3.7479567527771,0.0,0.0922342613339424,0.4070718884468078,0.0,0.0,9.0,27.0,3.0,2.0,0.0,0.6622315049171448,-4.816858291625977
PDVHJMJFGRFDBY-UHFFFAOYSA-N,PDVHJMJFGRFDBY,N/C(=N\OC(=O)c1ccccc1F)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-5.089814186096191,0.2414197623729705,4.479741096496582,3.776644945144653,0.0931862667202949,0.8915842175483704,0.880858302116394,0.6201061010360718,0.5,1.0,1.939651608467102,0.0,0.0021590925753116,6.702030658721924,0.6822963356971741,0.0463278330862522,0.4602032303810119,1.0,0.9968857169151306,8.0,11.0,4.0,1.0,0.4554285705089569,0.3292829096317291,-5.089814186096191
PDVJTRHIVRRMOT-UHFFFAOYSA-N,PDVJTRHIVRRMOT,N#Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,geom_drugs,True,batch2,-5.813882350921631,0.2567177414894104,1.890547275543213,3.252915382385254,2.352591037750244,1.1617491245269775,1.0,1.0,0.5833333134651184,0.0,2.2047879695892334,0.0,0.0145280910655856,5.645068168640137,0.372875839471817,0.0647590607404708,0.4262655079364776,0.0,0.0,9.0,20.0,3.0,2.0,0.0,0.1803464293479919,-5.813882350921631
PDWYZDGUWZRHTB-UHFFFAOYSA-N,PDWYZDGUWZRHTB,COc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2,geom_drugs,True,batch2,-4.439874649047852,0.2525755167007446,2.04111385345459,1.5678304433822632,3.142625570297241,1.0425519943237305,1.0,0.9192217588424684,0.625,0.0,2.300906181335449,0.0,0.0,2.2024524211883545,0.8144236207008362,0.0,0.4822460412979126,1.0,0.5546572208404541,12.0,17.0,4.0,2.0,0.0979999974370002,0.1985534280538559,-4.439874649047852
PDYFVULYMMSZNY-UHFFFAOYSA-N,PDYFVULYMMSZNY,CN1CCN(C(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1,geom_drugs,True,batch2,-7.456782817840576,0.2661056518554687,0.8353049755096436,2.563821315765381,2.926415205001831,1.054853081703186,1.0,1.0,0.875,0.0,2.219744682312012,0.0,0.0313120670616626,2.9571382999420166,0.0,0.0635543912649154,1.0,0.0,0.0,9.0,26.0,6.0,2.0,0.1115000024437904,0.5476467609405518,-7.456782817840576
PDYSEFFJGYJEDY-UHFFFAOYSA-N,PDYSEFFJGYJEDY,Cc1cc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)ccc1Br,geom_drugs,True,batch2,-5.002252578735352,0.2403459399938583,2.0868844985961914,3.1631414890289307,1.9594018459320068,1.1349676847457886,1.0,1.0,0.7083333134651184,1.0,1.904455184936524,0.0,0.0,5.219718456268311,0.2422550618648529,0.0,0.5405112504959106,0.0,0.0,8.0,21.0,4.0,2.0,0.0,0.2368959188461303,-5.002252578735352
PDZNUYPGXCZLNO-UHFFFAOYSA-N,PDZNUYPGXCZLNO,N#CC1=C(S)N(c2ccc(F)cc2)C2(CCCCC2)NC1=O,geom_drugs,True,batch2,-4.161110877990723,0.172067329287529,5.311502933502197,4.755799770355225,-0.1312718540430069,0.9848602414131165,0.6585108637809753,0.5970152020454407,0.3636363744735718,0.0,2.295671939849853,0.0,0.0,5.307960033416748,0.6734970211982727,0.0,1.0,0.0,0.0,3.0,11.0,1.0,3.0,0.0,0.190522089600563,-4.161110877990723
PEBCCOUHSYFYRR-UHFFFAOYSA-N,PEBCCOUHSYFYRR,CC(C)c1ccccc1N=C1SCCN1C1CCS(=O)(=O)C1,geom_drugs,True,batch2,-5.432724952697754,0.2765626013278961,3.891779661178589,4.630780220031738,1.5104846954345703,1.0780788660049438,1.0,0.8017104268074036,0.5909090638160706,0.0,2.281555414199829,0.0,0.0562611073255538,4.497777938842773,0.3418671488761902,0.0857177898287773,0.9614437222480774,0.0,0.0,3.0,18.0,4.0,0.0,0.0,0.1761533766984939,-5.432724952697754
PECMYVLJPLAFKN-UHFFFAOYSA-N,PECMYVLJPLAFKN,CC(C(=O)NCC1CCCCC1)N(C)Cc1ccc(Cl)cc1,geom_drugs,True,batch2,-4.953797340393066,0.2503567039966583,0.4636630117893219,1.559119462966919,3.089311361312866,1.133677363395691,1.0,1.0,0.6818181872367859,0.0,2.239718675613404,0.0,0.0,2.35542893409729,0.0,0.0,0.2747590541839599,0.0,0.0,11.0,28.0,3.0,1.0,0.0,0.1277091205120086,-4.953797340393066
PEDWTSPDIWXPOU-UHFFFAOYSA-N,PEDWTSPDIWXPOU,COc1ccc(NC2=NCC(Cc3ccc(Br)cc3)S2)cc1,geom_drugs,True,batch2,-4.403642177581787,0.2785132527351379,0.542266845703125,2.1979236602783203,3.0953614711761475,1.053247332572937,1.0,1.0,0.6818181872367859,0.0,2.401910781860352,0.0,0.0587370060384273,3.427707433700561,0.0,0.1190067008137703,0.0752855539321899,0.0,0.0,9.0,20.0,2.0,0.0,0.0,0.1112934798002243,-4.403642177581787
PEFBDWNRLGOSPE-UHFFFAOYSA-N,PEFBDWNRLGOSPE,Cc1ccc(N(c2ncnc(N)c2[N+](=O)[O-])C2CCCCC2)cc1,geom_drugs,True,batch2,-4.365548610687256,0.2677154541015625,3.982037544250488,4.281126499176025,1.384687900543213,1.0800000429153442,1.0,0.8714034557342529,0.5,0.0,2.245816469192505,0.0,0.036711685359478,4.396609783172607,0.5426684617996216,0.0525131672620773,1.0,1.0,0.3257286548614502,7.0,17.0,3.0,2.0,0.2727142870426178,0.2639839053153991,-4.365548610687256
PEGBPTHNDSZBQP-UHFFFAOYSA-N,PEGBPTHNDSZBQP,CC1CC(C)CN(CCCNC(=O)c2csc3c2CCCCC3)C1,geom_drugs,True,batch2,-4.763796806335449,0.2643987238407135,4.235853672027588,3.44856071472168,0.617514967918396,1.2454767227172852,1.0,1.0,0.4166666567325592,1.0,2.041166305541992,0.0,0.0541770048439502,3.864345073699951,0.2303150743246078,0.1209941655397415,0.4187529683113098,0.0,0.0,14.0,27.0,1.0,2.0,0.0,0.1406910270452499,-4.763796806335449
PEKLBBLTPDWNAA-UHFFFAOYSA-N,PEKLBBLTPDWNAA,COc1cccc(N2C(=O)CC(NNC(=O)c3cccs3)C2=O)c1,geom_drugs,True,batch2,-6.762896060943604,0.242697075009346,1.799117088317871,2.5517406463623047,3.126784086227417,1.0402007102966309,1.0,0.8932783007621765,0.6666666865348816,1.0,1.9844982624053955,0.0,0.0,6.3756256103515625,0.0,0.0,0.3016455173492431,0.0,0.0,0.0,16.0,6.0,1.0,0.3962857127189636,0.138404831290245,-6.762896060943604
PEKUDMBLQRHYFI-UHFFFAOYSA-N,PEKUDMBLQRHYFI,CCOc1ccc(CN(C)C(C)C(=O)NCc2ccccc2)cc1,geom_drugs,True,batch2,-4.8985981941223145,0.2501516342163086,3.8523430824279785,3.063889503479004,1.084633708000183,1.1686021089553833,1.0,0.9751774072647096,0.4583333432674408,0.0,2.1348466873168945,0.0,0.0,5.278977870941162,0.5082626938819885,0.0,0.4120842516422272,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.1335725039243698,-4.8985981941223145
PEKWLLJAECDNDK-UHFFFAOYSA-N,PEKWLLJAECDNDK,O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1cc(Cl)cc(Cl)c1,geom_drugs,True,batch2,-5.915370941162109,0.2475760281085968,4.338320255279541,5.331955909729004,2.072262048721313,0.969835102558136,1.0,0.7433376312255859,0.5909090638160706,2.0,1.7427760362625122,0.0,0.0177874863147735,5.0919575691223145,0.3372335433959961,0.0435265377163887,0.4160107672214508,0.0,0.0,3.0,11.0,4.0,1.0,0.0,0.1400723755359649,-5.915370941162109
PELOEQDOYIGWOO-UHFFFAOYSA-N,PELOEQDOYIGWOO,COc1cccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])c1,geom_drugs,True,batch2,-4.594695568084717,0.257501870393753,3.3642261028289795,3.5263381004333496,1.1492937803268433,0.9843727350234984,1.0,0.8973469734191895,0.5454545617103577,0.0,2.3065860271453857,0.0,0.0,5.147759437561035,0.5763859152793884,0.0,1.0,0.0,0.0,4.0,18.0,3.0,3.0,0.1135833337903022,0.1331039816141128,-4.594695568084717
PEMFJPKNRUCSFH-UHFFFAOYSA-N,PEMFJPKNRUCSFH,Cc1ccccc1NC(=S)NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-5.55886697769165,0.2302732169628143,3.688756465911865,4.630938529968262,3.087219715118408,1.144802808761597,1.0,0.7976417541503906,0.4583333432674408,2.0,2.0798051357269287,0.0,0.0,7.327201843261719,0.0,0.0,0.6187635660171509,0.0,0.0,5.0,15.0,2.0,2.0,0.0419999994337558,0.1898914724588394,-5.55886697769165
PEMMICOLBWLJSH-UHFFFAOYSA-N,PEMMICOLBWLJSH,C=CCNC(=S)NNC(=O)C(CCCC)CC(O)COCC(C)C,geom_drugs,True,batch2,-4.610942363739014,0.240005150437355,3.2258098125457764,3.463815689086914,1.487867832183838,1.289548397064209,1.0,0.8235852122306824,0.5416666865348816,1.0,1.7843286991119385,0.0,0.0,3.311209201812744,0.490159809589386,0.0,0.5575159788131714,0.0,0.0,6.0,17.0,4.0,1.0,0.2513333261013031,0.1828792840242386,-4.610942363739014
PENRCLWAKGETBX-UHFFFAOYSA-O,PENRCLWAKGETBX,C[NH+](C)CCCN(C(=O)c1ccco1)c1nc2ccc(Br)cc2s1,geom_drugs,True,batch2,-4.401529788970947,0.250478982925415,4.036420822143555,4.882187366485596,1.784364104270935,1.135225772857666,1.0,0.7716982960700989,0.5,0.0,2.1311161518096924,0.0,0.0003003410529345,7.866833209991455,0.1549901664257049,0.1390931010246276,0.2178934663534164,0.0,0.0,5.0,14.0,4.0,1.0,0.0,0.1744275540113449,-4.401529788970947
PEOVEFUTTKNYHF-UHFFFAOYSA-N,PEOVEFUTTKNYHF,CSC1=NC(NCCCO)c2c(sc3c2CC(C)(C)OC3)N1,geom_drugs,True,batch2,-5.0074334144592285,0.2480011135339737,4.5518903732299805,4.743123531341553,0.9563944935798644,1.086738348007202,1.0,0.9232904314994812,0.5,1.0,1.5861256122589111,0.0,0.0154821826145052,6.148563385009766,0.3050458431243896,0.1360736489295959,0.9285576939582824,0.0,0.0,7.0,19.0,1.0,4.0,0.0196000002324581,0.1148927509784698,-5.0074334144592285
PERKQRIVWKEKQF-UHFFFAOYSA-N,PERKQRIVWKEKQF,Cn1c2c(c(=O)n(C)c1=O)CN(CCN1CCNCC1)CN2,geom_drugs,True,batch2,-6.242778301239014,0.2651950120925903,3.4916203022003174,3.010422706604004,1.4030935764312744,1.0298207998275757,1.0,1.0,0.5909090638160706,1.0,1.7816574573516846,0.0,0.0486633963882923,2.606795310974121,0.0,0.1062768250703811,0.6997972130775452,0.0,0.0,9.0,24.0,4.0,3.0,0.1211666688323021,0.1651582717895507,-6.242778301239014
PESXSTASGYSYLF-UHFFFAOYSA-N,PESXSTASGYSYLF,CC(C)N(C)Cc1nnnn1CC(=O)N(C)Cc1cccc(Cl)c1,geom_drugs,True,batch2,-4.56186580657959,0.276028424501419,2.290353775024414,2.487346649169922,1.4648549556732178,1.1574480533599854,1.0,1.0,0.7083333134651184,0.0,2.178729295730591,0.0,0.05739551410079,3.655295133590698,0.1991211771965026,0.1208967342972755,0.204415887594223,0.0,0.0,10.0,27.0,7.0,2.0,0.1191666647791862,0.1389515250921249,-4.56186580657959
PEXRCWHIPZNXAH-UHFFFAOYSA-N,PEXRCWHIPZNXAH,Cn1cc(CC(=O)NCCN2CCOCC2)c2ccccc21,geom_drugs,True,batch2,-4.646270751953125,0.2632703185081482,1.47534441947937,2.767817258834839,2.686339855194092,1.0388243198394775,1.0,1.0,0.7727272510528564,0.0,2.184690475463867,0.0,0.0233327653259038,0.8572072386741638,0.9089778065681458,0.0920220389962196,1.0,0.0,0.0,10.0,27.0,5.0,4.0,0.0,0.1245519891381263,-4.646270751953125
PEZPMAYDXJQYRV-UHFFFAOYSA-O,PEZPMAYDXJQYRV,NCCNc1ccc(NCC[NH3+])c2c1C(=O)c1ccncc1C2=O,geom_drugs,True,batch2,-3.2910356521606445,0.1633145064115524,5.4996418952941895,6.28603458404541,1.7113499641418457,1.0542795658111572,0.6378052234649658,0.520400881767273,0.3333333432674408,0.0,2.148997068405152,0.0,0.004054416436702,6.5741963386535645,0.2704398036003113,0.1396660059690475,1.0,0.0,0.0,1.0,9.0,2.0,0.0,0.3083333373069763,0.1630449146032333,-3.2910356521606445
PFALCCNINAPKLZ-UHFFFAOYSA-N,PFALCCNINAPKLZ,COc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccco2)cc1,geom_drugs,True,batch2,-4.610692024230957,0.250447928905487,3.960158348083496,5.079734325408936,2.2705612182617188,1.1781505346298218,1.0,0.7716982960700989,0.4583333432674408,0.0,2.134648561477661,0.0,0.0007312258821912,7.460434913635254,0.2047411203384399,0.1367207765579223,0.7429097890853882,0.0,0.0,6.0,15.0,2.0,1.0,0.0,0.3119305968284607,-4.610692024230957
PFCARVIFJNRSDH-UHFFFAOYSA-N,PFCARVIFJNRSDH,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccsc3)CC2)cc1,geom_drugs,True,batch2,-5.607357501983643,0.3079982697963714,1.0564664602279663,2.3650872707366943,3.179895162582397,1.0602437257766724,1.0,1.0,0.7272727489471436,0.0,2.2227516174316406,0.0,0.1248717010021209,3.528757333755493,0.5707609057426453,0.1282917708158493,1.0,0.0,0.0,3.0,24.0,4.0,1.0,0.0,0.137776181101799,-5.607357501983643
PFDOMIHOTPTBDC-UHFFFAOYSA-O,PFDOMIHOTPTBDC,COc1ccccc1COCC(O)C[NH+]1CCCCC1CO,geom_drugs,True,batch2,-6.181375980377197,0.2828260362148285,2.1256003379821777,3.240618228912353,2.124173164367676,1.0948243141174316,1.0,1.0,0.7272727489471436,2.0,1.9709784984588623,0.0,0.1154647320508956,3.795151233673096,0.6748851537704468,0.1261556297540664,1.0,0.0,0.0,8.0,27.0,4.0,4.0,0.0447999984025955,0.1418324112892151,-6.181375980377197
PFENFDGYVLAFBR-UHFFFAOYSA-O,PFENFDGYVLAFBR,CCOC(=O)c1c(N)sc2c1CC[NH+](Cc1ccccc1)C2,geom_drugs,True,batch2,-5.1280436515808105,0.2637681365013122,3.872087240219116,4.899214267730713,1.84078061580658,1.042896032333374,1.0,1.0,0.5454545617103577,0.0,2.357054710388184,0.0,0.0249111428856849,5.444040775299072,0.3147790133953094,0.087728351354599,0.6223925948143005,0.0,0.0,5.0,23.0,1.0,1.0,0.0,0.1276260167360305,-5.1280436515808105
PFFUBHFIRMDASU-UHFFFAOYSA-N,PFFUBHFIRMDASU,CC(CNC(=O)c1ccc(-c2ccccc2)cc1)CN(C)C,geom_drugs,True,batch2,-4.348230361938477,0.2667944133281708,1.0934005975723269,0.9169207215309144,2.891418218612671,1.0754408836364746,1.0,1.0,0.6818181872367859,0.0,2.2866969108581543,0.0,0.0343949235975742,4.868358135223389,0.0,0.1379527151584625,1.0,0.0,0.0,5.0,22.0,3.0,2.0,0.0,0.1694712787866592,-4.348230361938477
PFHTZKMKDNHSOG-UHFFFAOYSA-N,PFHTZKMKDNHSOG,CNC(=S)NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O,geom_drugs,True,batch2,-6.185558795928955,0.2507458031177521,0.723242998123169,2.3861663341522217,3.228078603744507,1.101620078086853,1.0,1.0,0.75,0.0,2.2128353118896484,0.0,0.0,3.958718776702881,0.333077996969223,0.0,1.0,0.0,0.0,5.0,19.0,5.0,1.0,0.2105555534362793,0.3300204277038574,-6.185558795928955
PFIGCXLRAWKJBQ-UHFFFAOYSA-N,PFIGCXLRAWKJBQ,COc1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1,geom_drugs,True,batch2,-4.816877365112305,0.2435444444417953,4.719087600708008,5.325559616088867,2.235349416732788,1.0260071754455566,1.0,0.7716982960700989,0.5,1.0,2.03706169128418,0.0,0.0,6.742213726043701,0.0977355912327766,0.0,0.1035066843032836,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1912994682788849,-4.816877365112305
PFKNKSUTUCWPSC-UHFFFAOYSA-N,PFKNKSUTUCWPSC,CCCCOC(=O)c1ccc(NC(=O)C(=O)NCCN(C)C)cc1,geom_drugs,True,batch2,-5.05368185043335,0.2404649406671524,1.891451716423035,2.891385793685913,2.987671136856079,1.1533763408660889,1.0,0.8195165395736694,0.5416666865348816,2.0,1.7677429914474487,0.0,0.0227628909051418,4.390313625335693,0.0,0.0648768171668052,0.5456122756004333,0.0,0.0,6.0,15.0,4.0,1.0,0.2641904652118683,0.2170162200927734,-5.05368185043335
PFNGDDGMMBUOKF-UHFFFAOYSA-N,PFNGDDGMMBUOKF,CCC(CC)C(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1,geom_drugs,True,batch2,-5.768350124359131,0.2508646845817566,3.5072264671325684,4.304611682891846,2.165938138961792,1.1920573711395264,1.0,1.0,0.5,0.0,2.130195140838623,0.0,0.0017375270836055,6.690401077270508,0.2411727011203766,0.0730639621615409,1.0,0.0,0.0,10.0,23.0,2.0,1.0,0.0801666676998138,0.2324131280183792,-5.768350124359131
PFNYRSXPOORDMA-UHFFFAOYSA-N,PFNYRSXPOORDMA,N/C(=N\OC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccncc1,geom_drugs,True,batch2,-4.3864521980285645,0.2550411820411682,0.5481881499290466,2.147090196609497,3.42195200920105,1.091784954071045,1.0,0.7716982960700989,0.5416666865348816,1.0,1.852866172790528,0.0,0.0313656292855739,1.94530999660492,0.3332597017288208,0.046491727232933,0.7884947061538696,1.0,0.9805000424385072,7.0,15.0,5.0,3.0,0.3722222149372101,0.1524358540773391,-4.3864521980285645
PFPIHGXINPSFSQ-UHFFFAOYSA-N,PFPIHGXINPSFSQ,CCCCN(CC)CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,geom_drugs,True,batch2,-5.566042900085449,0.2943384945392608,0.5244235396385193,1.778117299079895,3.297449350357056,1.1365160942077637,1.0,1.0,0.7727272510528564,1.0,2.00892186164856,0.0,0.1200112700462341,3.320326089859009,0.4227474927902221,0.1204464510083198,0.2393097877502441,0.0,0.0,10.0,29.0,4.0,3.0,0.069333329796791,0.1500383764505386,-5.566042900085449
PFPORCXOCGBIOO-MYFVLZFPSA-N,PFPORCXOCGBIOO,CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)[C@H](c3ccccc3)[C@H]2C1,geom_drugs,True,batch2,-4.402429580688477,0.1761159300804138,5.0491790771484375,4.132175445556641,0.424719363451004,1.0651756525039673,0.6979365348815918,0.6979365348815918,0.2916666567325592,0.0,2.2758777141571045,0.0,0.0,5.039825439453125,0.532421886920929,0.0,0.237079307436943,0.0,0.0,6.0,14.0,0.0,2.0,0.0,0.1779185980558395,-4.402429580688477
PFPORCXOCGBIOO-UHFFFAOYSA-N,PFPORCXOCGBIOO,CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1,geom_drugs,True,batch2,-3.3321950435638428,0.1346635818481445,6.273467540740967,5.426448822021484,0.1562352031469345,1.0663799047470093,0.5722878575325012,0.5722878575325012,0.25,1.0,2.086910486221313,0.0,0.0,5.537759780883789,0.7588610053062439,0.0,0.7819699645042419,0.0,0.0,2.0,11.0,0.0,1.0,0.0,0.1446845978498459,-3.3321950435638428
PFRXJEDCOMKDBZ-UHFFFAOYSA-N,PFRXJEDCOMKDBZ,CCOC(=O)c1ccc(NCc2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch2,-5.338281154632568,0.2533088326454162,3.243793487548828,2.4583959579467773,0.9119328260421752,1.04490327835083,1.0,1.0,0.6363636255264282,0.0,2.170344829559326,0.0,0.001888929400593,6.780182361602783,0.5879731178283691,0.0465458109974861,0.412462830543518,1.0,0.8812873363494873,6.0,25.0,2.0,1.0,0.0,0.1306096762418747,-5.338281154632568
PFYVONRGUIIHOU-UHFFFAOYSA-N,PFYVONRGUIIHOU,CCn1cc(CN2CCN(C)C(CCO)C2)c2ccccc21,geom_drugs,True,batch2,-4.890934944152832,0.3022947609424591,2.8772196769714355,4.119194030761719,2.2017264366149902,1.0902079343795776,1.0,1.0,0.5909090638160706,1.0,1.9516723155975344,0.0,0.136301502585411,3.214503765106201,0.4796372354030609,0.1363086700439453,1.0,0.0,0.0,7.0,26.0,3.0,3.0,0.0,0.0824476033449173,-4.890934944152832
PGBIHVUBAREEGJ-UHFFFAOYSA-N,PGBIHVUBAREEGJ,CN(NC(=O)c1ccc(Cl)cc1Cl)C1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch2,-5.542604923248291,0.2519621253013611,1.924559473991394,3.2245261669158936,2.760770797729492,1.056172013282776,1.0,1.0,0.625,0.0,2.431570053100586,0.0,0.0,6.118910312652588,0.1912684887647628,0.0,0.719380259513855,0.0,0.0,3.0,18.0,4.0,0.0,0.2093333303928375,0.1349885761737823,-5.542604923248291
PGEUPHCPTIVPMT-UHFFFAOYSA-N,PGEUPHCPTIVPMT,S=C(NCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,-6.647428512573242,0.2410270869731903,3.5424623489379883,4.055956840515137,1.2538098096847534,1.0870537757873535,1.0,1.0,0.5909090638160706,1.0,1.9801543951034544,0.0,0.0,4.937575817108154,0.1635863631963729,0.0,0.9390474557876588,0.0,0.0,9.0,27.0,1.0,0.0,0.0,0.3161254823207855,-6.647428512573242
PGJASAYGTAHNBI-UHFFFAOYSA-N,PGJASAYGTAHNBI,O=C(NCCNC1CCN(Cc2ccccc2)CC1)c1cccs1,geom_drugs,True,batch2,-6.216423511505127,0.2372034043073654,3.7727112770080566,4.361629009246826,2.68277907371521,1.1691182851791382,1.0,1.0,0.5833333134651184,2.0,1.9804553985595703,0.0,0.0156749803572893,5.316652774810791,0.0,0.0960883051156997,0.4899057447910309,0.0,0.0,4.0,28.0,2.0,0.0,0.0,0.3613339066505432,-6.216423511505127
PGLWMWSPUUOAMJ-UHFFFAOYSA-N,PGLWMWSPUUOAMJ,CC1CN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC(C)O1,geom_drugs,True,batch2,-3.5679807662963867,0.1754351705312729,4.641167640686035,5.7214436531066895,3.161073446273804,1.0019211769104004,0.7196574211120605,0.5463443398475647,0.409090906381607,1.0,2.0537850856781006,0.0,0.0,2.7714974880218506,0.0,0.0,0.7366166710853577,0.0,0.0,3.0,10.0,3.0,0.0,0.176499992609024,0.1883193850517273,-3.5679807662963867
PGMHSTPSDGMBHS-UHFFFAOYSA-N,PGMHSTPSDGMBHS,COc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1,geom_drugs,True,batch2,-7.148364067077637,0.2505195438861847,1.694038152694702,1.7250100374221802,3.022395133972168,1.0804014205932615,1.0,1.0,0.6666666865348816,2.0,1.903926134109497,0.0,0.0429656133055686,5.620198249816895,0.6657886505126953,0.1858128756284713,0.167839378118515,0.0,0.0,7.0,24.0,4.0,3.0,0.1138888895511627,0.1298430562019348,-7.148364067077637
PGQUAIGZSLCGHZ-UHFFFAOYSA-N,PGQUAIGZSLCGHZ,CC1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1,geom_drugs,True,batch2,-4.851651191711426,0.24264457821846,4.466854572296143,3.809821844100952,-0.0114291673526167,1.0412043333053589,1.0,1.0,0.4545454680919647,1.0,1.8618675470352173,0.0,0.0,5.406553745269775,0.5577753186225891,0.0,0.5105230212211609,0.0,0.0,8.0,22.0,1.0,3.0,0.0,0.2626281678676605,-4.851651191711426
PGRXTAWOUHFOEW-UHFFFAOYSA-O,PGRXTAWOUHFOEW,COc1ccc(CN2C(=O)CN=C2[NH2+]c2cc(C)ccc2C)cc1,geom_drugs,True,batch2,-5.735307216644287,0.2496311217546463,2.685981273651123,3.625980854034424,2.609428882598877,1.1013619899749756,1.0,1.0,0.6666666865348816,1.0,2.040039300918579,0.0,0.0197355914860963,4.017411708831787,0.2682170271873474,0.046647123992443,1.0,0.0,0.0,5.0,21.0,5.0,1.0,0.0,0.1860537678003311,-5.735307216644287
PGUZBJZWWCSVFU-OTNCPAORSA-N,PGUZBJZWWCSVFU,CON/C=C(\C=Nc1ccccc1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,-4.535630226135254,0.2304586768150329,3.9656713008880615,5.0248870849609375,2.615708351135254,1.0325734615325928,0.8952300548553467,0.833734393119812,0.5,0.0,2.31294846534729,0.0,0.0078312940895557,1.817824959754944,0.3101853430271148,0.012625640258193,0.5733847618103027,0.0,0.0,1.0,13.0,1.0,0.0,0.0,0.1485931426286697,-4.535630226135254
PHEGRILWIARXIP-UHFFFAOYSA-N,PHEGRILWIARXIP,CC(=O)N1CCN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1,geom_drugs,True,batch2,-5.679226875305176,0.2717009484767914,2.373218536376953,3.769668102264404,2.329729080200196,0.9914551973342896,1.0,1.0,0.6818181872367859,1.0,1.814474940299988,0.0,0.0556919574737548,2.8915815353393555,0.0,0.1140644252300262,0.2726671099662781,0.0,0.0,5.0,24.0,5.0,3.0,0.1291666626930236,0.110165536403656,-5.679226875305176
PHEKNLFVOLMIKW-QPSGOUHRSA-N,PHEKNLFVOLMIKW,CN(C)/C=N/c1ncc(-c2ncc(C(F)(F)F)cc2Cl)cn1,geom_drugs,True,batch2,-5.2802734375,0.2796700894832611,0.3797241747379303,1.489910125732422,3.285508155822754,0.932301104068756,1.0,0.9289505481719972,0.6818181872367859,0.0,2.597754716873169,0.0,0.0277288276702165,1.4299198389053345,0.691085696220398,0.0606893673539161,1.0,0.0,0.0,5.0,14.0,4.0,0.0,0.0,0.1752020120620727,-5.2802734375
PHHLYNIUZKJDFR-UHFFFAOYSA-N,PHHLYNIUZKJDFR,CCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(Cl)c1Cl,geom_drugs,True,batch2,-4.366670608520508,0.1990313231945037,4.65722131729126,4.811547756195068,1.0005638599395752,1.0596415996551514,0.7952245473861694,0.7952245473861694,0.409090906381607,1.0,1.932311534881592,0.0,0.0186596047133207,4.982391357421875,0.5746139883995056,0.0412887819111347,1.0,0.0,0.0,4.0,13.0,0.0,1.0,0.0,0.1472396105527877,-4.366670608520508
PHKGKIJYKOSSCR-UHFFFAOYSA-O,PHKGKIJYKOSSCR,CCCCCCOc1ccc(N2C(=O)CC(SCC[NH3+])C2=O)cc1,geom_drugs,True,batch2,-6.641188144683838,0.2703822553157806,1.681951642036438,0.8880804777145386,2.310680627822876,1.1963870525360107,1.0,1.0,0.625,1.0,2.082768201828003,0.0,0.0673519670963287,5.070034980773926,0.6122398972511292,0.1614491045475006,1.0,1.0,0.2716982662677765,8.0,19.0,3.0,2.0,0.1424999982118606,0.1223435997962951,-6.641188144683838
PHKZSVQUEDQOOI-UHFFFAOYSA-N,PHKZSVQUEDQOOI,Nc1cc(N)cc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)c1,geom_drugs,True,batch2,-6.137674331665039,0.2577828764915466,0.8609189987182617,2.286861181259156,2.8651318550109863,0.8980358242988586,1.0,1.0,0.6818181872367859,2.0,1.7929542064666748,0.0,0.0,5.19148063659668,0.3837867677211761,0.0,0.7002829909324646,0.0,0.0,2.0,18.0,2.0,3.0,0.3205237984657287,0.1755814552307129,-6.137674331665039
PHMYFGQJEZNORV-UHFFFAOYSA-N,PHMYFGQJEZNORV,CN(C)N1C(N)=C(C#N)C(c2ccc(Br)cc2)C2=C1CCCC2=O,geom_drugs,True,batch2,-4.294093132019043,0.1962420046329498,4.716144561767578,5.4118757247924805,1.484900712966919,1.1155269145965576,0.8227894902229309,0.8227894902229309,0.375,1.0,1.9801400899887085,0.0,0.0,6.251123905181885,0.0,0.0,1.0,0.0,0.0,1.0,14.0,0.0,1.0,0.0,0.1743554025888443,-4.294093132019043
PHNFGKNEABHJPK-UHFFFAOYSA-N,PHNFGKNEABHJPK,CCOC(=O)c1ccc(NC(=S)NCCc2ccccc2F)cc1,geom_drugs,True,batch2,-4.291421413421631,0.2583400905132293,3.970508575439453,4.995917797088623,2.6189584732055664,1.1071254014968872,1.0,0.8973469734191895,0.5,0.0,2.373512983322144,0.0,0.0170686021447181,2.0456349849700928,0.1582633554935455,0.0476330779492855,0.3625170886516571,0.0,0.0,5.0,18.0,3.0,3.0,0.0,0.1975112110376358,-4.291421413421631
PHSZHZSCLXMSJC-UHFFFAOYSA-N,PHSZHZSCLXMSJC,Nc1nc(NCC(=O)O)nc(N2CCCCCC2)c1[N+](=O)[O-],geom_drugs,True,batch2,-7.660828113555908,0.2641182839870453,2.230416774749756,3.294205904006958,2.859341144561768,0.9657061100006104,1.0,1.0,0.7727272510528564,2.0,1.760021686553955,0.0,0.0530629828572273,3.1764256954193115,0.4884723722934723,0.0530703552067279,1.0,0.0,0.0,9.0,22.0,7.0,3.0,1.0,0.4958770871162414,-7.660828113555908
PHUNHSXROCDOLH-UHFFFAOYSA-N,PHUNHSXROCDOLH,Cc1ccc(NC(NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1C,geom_drugs,True,batch2,-5.078013896942139,0.2187406420707702,4.521144866943359,5.517910957336426,2.663151979446411,1.089003562927246,0.9110243320465088,0.8235852122306824,0.409090906381607,1.0,1.7700176239013672,0.0,0.0,7.521981716156006,0.0,0.0,0.6259313821792603,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.1402047574520111,-5.078013896942139
PHVDAIORHFPGQX-UHFFFAOYSA-N,PHVDAIORHFPGQX,Cc1cc(NC(=O)CN2CCC(O)(c3cccc(F)c3)CC2)no1,geom_drugs,True,batch2,-6.255908966064453,0.2860133945941925,3.192162036895752,1.6004585027694702,0.8944365978240967,1.0668960809707642,1.0,1.0,0.625,1.0,1.837133884429932,0.0,0.0987527221441268,2.3522212505340576,0.9371166825294496,0.1181908994913101,1.0,3.0,2.094622850418091,11.0,24.0,2.0,4.0,0.103333331644535,0.1206178143620491,-6.255908966064453
PHWVFBMAYVHVPQ-UHFFFAOYSA-N,PHWVFBMAYVHVPQ,O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2ccco2)CC1,geom_drugs,True,batch2,-5.8248162269592285,0.2668094336986542,1.1896247863769531,2.8459372520446777,2.765601396560669,1.040602207183838,1.0,1.0,0.7272727489471436,0.0,2.2491464614868164,0.0,0.0314076766371727,4.895938396453857,0.0,0.1289276182651519,0.7835857272148132,0.0,0.0,6.0,22.0,4.0,1.0,0.0,0.311752587556839,-5.8248162269592285
PHZMLRPCLYFJLD-UHFFFAOYSA-N,PHZMLRPCLYFJLD,COc1ccccc1-c1nc(C#N)c(N2CCC(C(N)=O)CC2)o1,geom_drugs,True,batch2,-4.895088195800781,0.2321948707103729,4.711139678955078,5.750128269195557,1.919461727142334,1.0506093502044678,1.0,0.8235852122306824,0.4583333432674408,2.0,1.9992625713348389,0.0,0.0,4.996816158294678,0.2448005080223083,0.0,0.2808237373828888,1.0,0.9272279739379884,6.0,16.0,3.0,2.0,0.3241428434848785,0.1531532406806945,-4.895088195800781
PHZNVZQXTLLUPY-UHFFFAOYSA-N,PHZNVZQXTLLUPY,COCCCNC(NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-4.866490364074707,0.2333391010761261,4.147891521453857,4.823885440826416,2.464676856994629,1.1112544536590576,0.9709548354148864,0.7716982960700989,0.5,1.0,1.92964780330658,0.0,0.0,4.558171272277832,0.2598442733287811,0.0,0.8958457112312317,0.0,0.0,7.0,15.0,3.0,3.0,0.0,0.1760420203208923,-4.866490364074707
PHZXRTSKKZLQKC-UHFFFAOYSA-N,PHZXRTSKKZLQKC,CN(C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1,geom_drugs,True,batch2,-6.306813716888428,0.2789505124092102,1.8226985931396484,3.066740036010742,2.127540349960327,1.003268837928772,1.0,1.0,0.7272727489471436,1.0,1.9359747171401973,0.0,0.0745805278420448,3.026639938354492,0.5692504048347473,0.0751429870724678,1.0,1.0,0.302131175994873,7.0,27.0,4.0,1.0,0.0,0.2751056253910064,-6.306813716888428
PIAXJFQBSMIWLR-UHFFFAOYSA-N,PIAXJFQBSMIWLR,Nc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-],geom_drugs,True,batch2,-5.269896984100342,0.2623268663883209,0.2515441179275512,1.6670255661010742,3.220432996749878,1.0249749422073364,1.0,0.9929835200309752,0.625,0.0,2.290297031402588,0.0,0.0193612165749073,2.289037704467773,0.0288950223475694,0.0476499795913696,0.7076528668403625,0.0,0.0,6.0,18.0,4.0,2.0,0.6579999923706055,0.1540538668632507,-5.269896984100342
PIDSSJXYDRPMFC-UHFFFAOYSA-N,PIDSSJXYDRPMFC,O=C(c1ccco1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,geom_drugs,True,batch2,-6.10594367980957,0.2578223347663879,3.661794900894165,3.993250131607056,1.0091129541397097,1.0304802656173706,1.0,0.9232904314994812,0.5416666865348816,0.0,2.210793256759644,0.0,0.0101492423564195,5.890326976776123,0.4019777476787567,0.0619832426309585,1.0,0.0,0.0,2.0,19.0,4.0,2.0,0.0,0.1417407244443893,-6.10594367980957
PIIMDINTTDAQQE-UHFFFAOYSA-O,PIIMDINTTDAQQE,Clc1ccc(OCCCC[NH+]2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,-5.278465270996094,0.2515379786491394,3.047909736633301,3.855589866638184,3.323817491531372,1.0795412063598633,1.0,1.0,0.5454545617103577,1.0,1.9314030408859253,0.0,0.0229578651487827,5.249027729034424,0.0,0.1311624199151992,1.0,0.0,0.0,4.0,23.0,1.0,1.0,0.0,0.1399720311164856,-5.278465270996094
PIIUPWCGTSCLSW-UHFFFAOYSA-N,PIIUPWCGTSCLSW,CC(=O)N1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1,geom_drugs,True,batch2,-5.884592533111572,0.2407778799533844,0.5242086052894592,1.4642491340637207,2.9697580337524414,1.0997276306152344,1.0,1.0,0.5833333134651184,1.0,2.090718507766724,0.0,0.0,6.229094982147217,0.615460991859436,0.0,0.4542544484138489,0.0,0.0,4.0,24.0,2.0,3.0,0.0,0.0651739612221717,-5.884592533111572
PIKNGVJZUILGDT-UHFFFAOYSA-N,PIKNGVJZUILGDT,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1c(Cl)cccc1Cl,geom_drugs,True,batch2,-5.368584156036377,0.2501103281974792,2.805481672286988,3.902458667755127,2.763719081878662,1.1810466051101685,1.0,1.0,0.6666666865348816,0.0,2.1142807006835938,0.0,0.0,3.977702617645264,0.0,0.0,0.3889012634754181,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.2242673188447952,-5.368584156036377
PIMYSBWAQQENMR-UHFFFAOYSA-N,PIMYSBWAQQENMR,Cc1nnc(Sc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)s1,geom_drugs,True,batch2,-4.534680843353272,0.2114014327526092,4.406493186950684,4.160423755645752,0.4371844530105591,1.0333763360977173,0.8444541096687317,0.5463443398475647,0.4166666567325592,1.0,1.7730859518051147,0.0,0.0160195045173168,5.364229202270508,0.5581673383712769,0.0516649149358272,1.0,0.0,0.0,2.0,10.0,2.0,1.0,0.2669999897480011,0.1638057082891464,-4.534680843353272
PINAWXPROPBDBN-UHFFFAOYSA-N,PINAWXPROPBDBN,C=C(C)CNC(=S)Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2,geom_drugs,True,batch2,-4.436921119689941,0.252770185470581,4.414583683013916,5.618354797363281,2.3708951473236084,1.1891039609909058,1.0,0.7716982960700989,0.5416666865348816,0.0,2.237586498260498,0.0,0.0059571121819317,5.531383514404297,0.1450308412313461,0.0463661774992942,0.592930018901825,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1562968492507934,-4.436921119689941
PIONSLKGVXUVDT-UHFFFAOYSA-O,PIONSLKGVXUVDT,O=S(=O)(c1ccc(F)cc1)N1CC[NH+](CC2CC3C=CC2C3)CC1,geom_drugs,True,batch2,-6.03376579284668,0.266678124666214,1.6471625566482544,2.74898624420166,2.8447747230529785,1.1250752210617063,1.0,1.0,0.6666666865348816,0.0,2.206730604171753,0.0,0.0360919572412967,4.442826747894287,0.0,0.1062050610780716,0.6947827935218811,0.0,0.0,6.0,22.0,4.0,1.0,0.0,0.1798995286226272,-6.03376579284668
PIPAJLPNWZMYQA-RYTJFDOTSA-N,Methylatropine nitrate,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,labeled,True,batch0|batch2,-6.344225883483887,0.2560833394527435,1.4604064226150513,1.3766220808029177,3.0428311824798584,1.0726308822631836,1.0,1.0,0.7272727489471436,1.0,1.8750863075256348,0.0,0.0326363667845726,2.099114894866944,0.4399218261241913,0.0441862717270851,0.7010127305984497,0.0,0.0,8.0,34.0,3.0,3.0,0.0,0.2509433627128601,-6.344225883483887
PIPAJLPNWZMYQA-UHFFFAOYSA-N,PIPAJLPNWZMYQA,C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,geom_drugs,True,batch2,-5.962486743927002,0.259846031665802,1.93277645111084,3.39534068107605,2.346271514892578,1.073491096496582,1.0,1.0,0.7272727489471436,1.0,1.6404805183410645,0.0,0.0410535037517547,3.857226610183716,0.3480795323848724,0.0457349568605423,0.1397477686405182,0.0,0.0,10.0,30.0,3.0,3.0,0.0,0.1531508564949035,-5.962486743927002
PIPAJLPNWZMYQA-WFVVYAPDSA-N,PIPAJLPNWZMYQA,C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,geom_drugs,True,batch2,-6.307038307189941,0.2551063001155853,1.719663143157959,1.1052473783493042,2.215249300003052,1.069734811782837,1.0,1.0,0.7727272510528564,1.0,1.821431279182434,0.0,0.0302710179239511,1.90669858455658,0.62744140625,0.0459865033626556,0.7321884036064148,0.0,0.0,9.0,35.0,3.0,3.0,0.0,0.2174944281578064,-6.307038307189941
PIPBPNUAAOGTCA-UHFFFAOYSA-N,PIPBPNUAAOGTCA,CCCN1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1,geom_drugs,True,batch2,-4.10343074798584,0.279069721698761,2.722431182861328,3.666691780090332,2.162550687789917,1.2403440475463867,1.0,0.9751774072647096,0.5416666865348816,0.0,2.3618948459625244,0.0,0.064550369977951,3.4388537406921387,0.1103935241699218,0.1309552788734436,0.2760069370269775,0.0,0.0,12.0,21.0,4.0,1.0,0.0,0.1434419453144073,-4.10343074798584
PIQPPZIADQBYNC-UHFFFAOYSA-N,PIQPPZIADQBYNC,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1,geom_drugs,True,batch2,-5.721007347106934,0.2320292890071869,3.788783550262451,3.844969987869263,1.5566258430480957,1.054508924484253,1.0,1.0,0.5909090638160706,2.0,1.8375415802001955,0.0,0.0,4.078104972839356,0.4674540162086487,0.0,0.7930790185928345,0.0,0.0,11.0,23.0,2.0,1.0,0.0,0.1164612397551536,-5.721007347106934
PIRAZAGTGLMJDK-UHFFFAOYSA-N,PIRAZAGTGLMJDK,CCC(C(=O)Nc1c(C)cc(C)cc1C)N1CCCCCC1,geom_drugs,True,batch2,-6.387040615081787,0.2503239214420318,2.2926933765411377,3.2676167488098145,2.964341163635254,1.1355125904083252,1.0,1.0,0.6818181872367859,1.0,1.88690197467804,0.0,0.0221831556409597,5.197098255157471,0.0,0.1202509552240371,0.8215851783752441,0.0,0.0,9.0,27.0,2.0,0.0,0.0,0.1665529161691665,-6.387040615081787
PIVFVYHJMFUBPM-UHFFFAOYSA-N,PIVFVYHJMFUBPM,CCOC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1,geom_drugs,True,batch2,-5.265840530395508,0.2507396340370178,3.4271047115325928,3.8533146381378174,1.4698610305786133,1.1716989278793335,1.0,0.9220743179321288,0.5416666865348816,0.0,2.1418168544769287,0.0,0.0013321336591616,6.536899089813232,0.2350445240736007,0.0431056097149848,0.7321812510490417,0.0,0.0,5.0,18.0,2.0,1.0,0.0,0.292413055896759,-5.265840530395508
PIWGBIFSPGSXQO-UHFFFAOYSA-O,PIWGBIFSPGSXQO,CC1CCN(CC(=O)Nc2ccc([NH+]3CCCCCC3)cc2)CC1,geom_drugs,True,batch2,-6.0068359375,0.2506146728992462,2.264760971069336,3.345872402191162,1.826977014541626,1.210580587387085,1.0,1.0,0.6666666865348816,2.0,1.7851392030715942,0.0,0.0456981994211673,4.866696834564209,0.5312333703041077,0.091517336666584,1.0,0.0,0.0,10.0,26.0,3.0,3.0,0.0,0.2611747682094574,-6.0068359375
PIWNUPZBJFRMIY-UHFFFAOYSA-N,PIWNUPZBJFRMIY,O=C(CN1CCOCC1)NCCNS(=O)(=O)c1ccccc1,geom_drugs,True,batch2,-4.61790657043457,0.242697075009346,2.431501865386963,3.463164091110229,2.67579197883606,1.0402007102966309,1.0,0.953302562236786,0.5909090638160706,1.0,2.082132577896118,0.0,0.0,6.72659158706665,0.132057175040245,0.0,0.82961106300354,0.0,0.0,7.0,22.0,5.0,2.0,0.3302381038665771,0.218154177069664,-4.61790657043457
PJAMRTSMBXZGCY-UHFFFAOYSA-N,PJAMRTSMBXZGCY,Cn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21,geom_drugs,True,batch2,-5.655754566192627,0.2942273616790771,1.3712583780288696,2.632293462753296,3.032945394515991,1.088229417800903,1.0,0.9711086750030518,0.6666666865348816,0.0,2.184943437576294,0.0,0.096058003604412,2.0987143516540527,0.7118935585021973,0.1300813257694244,1.0,0.0,0.0,9.0,19.0,5.0,2.0,0.0,0.1299894005060196,-5.655754566192627
PJJAUJKDOPWQDR-UHFFFAOYSA-N,PJJAUJKDOPWQDR,CCC(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N,geom_drugs,True,batch2,-5.459721088409424,0.2437415122985839,3.4516494274139404,4.526360511779785,3.095780372619629,1.0231398344039917,1.0,1.0,0.5909090638160706,1.0,1.856360912322998,0.0,0.0,9.084195137023926,0.0,0.0,0.4552223980426788,0.0,0.0,8.0,21.0,1.0,0.0,0.0593666657805442,0.1994625926017761,-5.459721088409424
PJOZXWARRPIHPM-UHFFFAOYSA-N,PJOZXWARRPIHPM,COc1ccc(OC)c(S(=O)(=O)N2CCN3CCCC3C2)c1,geom_drugs,True,batch2,-4.417348861694336,0.2945822477340698,3.963430404663086,3.641613483428955,0.6770559549331665,1.0398279428482056,1.0,0.953302562236786,0.5,0.0,2.3035366535186768,0.0,0.0930343121290206,1.9003372192382808,0.8631757497787476,0.1419179737567901,1.0,0.0,0.0,8.0,22.0,2.0,3.0,0.0,0.1892715841531753,-4.417348861694336
PJPPJJNKGPZZRO-UHFFFAOYSA-N,PJPPJJNKGPZZRO,O=C(CN1C(=O)COc2ccccc21)NCCN1CCCC1,geom_drugs,True,batch2,-6.153017520904541,0.3174572288990021,2.1034321784973145,1.4097994565963743,2.093470335006714,1.0069390535354614,1.0,1.0,0.7272727489471436,0.0,2.244537353515625,0.0,0.1386946141719818,3.27826189994812,0.5372374653816223,0.1389071494340896,1.0,0.0,0.0,9.0,26.0,5.0,3.0,0.0261111110448837,0.1809763014316558,-6.153017520904541
PJQJDLUIIPVZRU-UHFFFAOYSA-N,PJQJDLUIIPVZRU,Fc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2)cc1,geom_drugs,True,batch2,-5.108643054962158,0.2542962431907654,3.3474435806274414,3.922206401824951,2.056152105331421,0.9552401304244996,1.0,0.8211530447006226,0.5909090638160706,1.0,1.9134714603424072,0.0,0.0048599382862448,3.0179357528686523,0.3745033740997314,0.0049003791064023,1.0,0.0,0.0,4.0,15.0,2.0,2.0,0.0,0.5725906491279602,-5.108643054962158
PJRBIUKCMMJUOL-UHFFFAOYSA-N,PJRBIUKCMMJUOL,Cc1ccc(O)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1,geom_drugs,True,batch2,-7.517021656036377,0.2322535365819931,1.5694708824157717,2.839728116989136,2.7917373180389404,1.0492902994155884,1.0,1.0,0.75,2.0,1.8674904108047483,0.0,0.0,6.266183376312256,0.0,0.0,0.6388025283813477,0.0,0.0,4.0,19.0,4.0,1.0,0.1285333335399627,0.2153254598379135,-7.517021656036377
PJSTUIZLMYTBTM-DHZHZOJOSA-N,PJSTUIZLMYTBTM,O=C(/C=C/c1ccccc1)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch2,-5.319448471069336,0.3039605617523193,1.762597918510437,2.679607391357422,1.8538419008255005,1.1087311506271362,1.0,1.0,0.5833333134651184,1.0,2.0187039375305176,0.0,0.1407218426465988,2.9462928771972656,0.4663967192173004,0.1430046409368515,0.7289987802505493,0.0,0.0,10.0,21.0,3.0,3.0,0.0,0.1441718488931656,-5.319448471069336
PJWHWXPUWHBNRU-UHFFFAOYSA-N,PJWHWXPUWHBNRU,CC(C(c1cccs1)c1c(N)n(C)c(=O)n(C)c1=O)[N+](=O)[O-],geom_drugs,True,batch2,-4.618119239807129,0.1930886358022689,4.655564308166504,3.5212082862854004,1.094523310661316,0.984602153301239,0.7635740637779236,0.6201061010360718,0.409090906381607,1.0,2.035783529281616,0.0,0.0104946885257959,5.593220233917236,0.9019758105278016,0.0439364872872829,0.712192714214325,1.0,0.733727216720581,7.0,10.0,1.0,1.0,0.1107499971985817,0.3552736937999725,-4.618119239807129
PJWYNIUPIPOBMF-UHFFFAOYSA-N,PJWYNIUPIPOBMF,COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)cc1,geom_drugs,True,batch2,-6.692230224609375,0.2419180870056152,3.778801441192627,4.552682399749756,1.902199625968933,1.0572903156280518,1.0,0.8195165395736694,0.5833333134651184,1.0,1.858591794967652,0.0,0.0,3.681663990020752,0.284623920917511,0.0,0.7936679124832153,0.0,0.0,7.0,15.0,4.0,1.0,0.2641904652118683,0.545413076877594,-6.692230224609375
PJYRYVJULUFHMD-UHFFFAOYSA-O,PJYRYVJULUFHMD,OC(COCc1cccs1)CN1CC[NH+](c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,-6.0005364418029785,0.2823617160320282,2.2459285259246826,3.201167583465576,3.049675941467285,1.1856343746185305,1.0,1.0,0.5833333134651184,1.0,1.9163239002227783,0.0,0.093919463455677,2.3946805000305176,0.765934407711029,0.1104510650038719,1.0,0.0,0.0,7.0,27.0,2.0,3.0,0.0,0.1456856876611709,-6.0005364418029785
PJYTUHQZUFFQLZ-UHFFFAOYSA-O,PJYTUHQZUFFQLZ,Cc1ccc(C)c(C(=O)CN2C3=NCCC[NH+]3c3ccccc32)c1,geom_drugs,True,batch2,-5.923044204711914,0.2418792247772216,3.6025595664978027,4.280542373657227,1.8684719800949097,1.0910394191741943,1.0,1.0,0.5416666865348816,1.0,1.9948495626449585,0.0,0.0020830377470701,6.324203014373779,0.1747253835201263,0.047805268317461,0.6256387829780579,0.0,0.0,7.0,23.0,2.0,0.0,0.0,0.2226459830999374,-5.923044204711914
PKADYRONFOJIFK-UHFFFAOYSA-N,PKADYRONFOJIFK,COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O,geom_drugs,True,batch2,-4.4558305740356445,0.2331491112709045,4.991913795471191,4.909101486206055,0.3533046245574951,0.967627227306366,0.9328991174697876,0.8714034557342529,0.4545454680919647,1.0,1.963972091674805,0.0,0.0,8.148303985595703,0.5646806955337524,0.0,0.7307863831520081,0.0,0.0,2.0,16.0,1.0,2.0,0.1071999967098236,0.1754948198795318,-4.4558305740356445
PKAIJGXARQUEAV-UHFFFAOYSA-N,PKAIJGXARQUEAV,O=C(Cc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.070043563842773,0.2946286499500274,2.9569761753082275,1.7225168943405151,2.426614284515381,1.1692616939544678,1.0,1.0,0.5833333134651184,1.0,2.0026309490203857,0.0,0.121065616607666,3.9427762031555176,0.9147387146949768,0.1389705091714859,1.0,1.0,0.951178014278412,9.0,22.0,2.0,2.0,0.0,0.143917828798294,-5.070043563842773
PKBVRCYCEXZQOA-UHFFFAOYSA-O,PKBVRCYCEXZQOA,COc1cc(C(=O)NCC[NH+]2CCCC2)cc(OC)c1OC,geom_drugs,True,batch2,-5.221161365509033,0.2659057080745697,2.4992551803588867,3.751671552658081,2.242871046066284,1.065347671508789,1.0,1.0,0.5909090638160706,0.0,2.378537654876709,0.0,0.0317326672375202,0.7636467814445496,0.8985111713409424,0.1399521976709365,1.0,0.0,0.0,9.0,23.0,3.0,2.0,0.010250000283122,0.1231547445058822,-5.221161365509033
PKCORTFBEQEALM-UHFFFAOYSA-N,PKCORTFBEQEALM,CN(C)S(=O)(=O)c1cccc(NC(=S)NC2CCCCC2)c1,geom_drugs,True,batch2,-5.555651664733887,0.2508179247379303,3.941551685333252,2.7809998989105225,1.7073230743408203,1.0974624156951904,1.0,0.8235852122306824,0.5454545617103577,0.0,2.119328022003174,0.0,0.0,2.6459572315216064,0.0,0.0,0.9125734567642212,0.0,0.0,11.0,17.0,3.0,2.0,0.0143999997526407,0.1708455234766006,-5.555651664733887
PKEHLSAURISJRP-UHFFFAOYSA-N,PKEHLSAURISJRP,N/C(=N\OC(=O)COc1ccccc1Cl)c1ccc(Cl)cc1,geom_drugs,True,batch2,-6.163566112518311,0.2656859159469604,2.241100549697876,3.3920722007751465,1.9542351961135864,0.9871254563331604,1.0,1.0,0.7727272510528564,1.0,1.966922402381897,0.0,0.0411774776875972,2.488298416137696,0.0402354598045349,0.0467363037168979,0.5787659883499146,1.0,0.3055061399936676,7.0,19.0,5.0,3.0,0.2318333387374878,0.5830234289169312,-6.163566112518311
PKILJLBAEIAUAF-UHFFFAOYSA-N,PKILJLBAEIAUAF,CCS(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch2,-6.462308406829834,0.253326267004013,3.5057334899902344,4.614598751068115,1.9520517587661743,1.0294480323791504,1.0,0.8535974025726318,0.5454545617103577,0.0,2.4149789810180664,0.0,1.3889778529119212e-05,9.09334659576416,0.0,0.1639281064271927,0.3185101747512817,0.0,0.0,2.0,20.0,4.0,1.0,0.0,0.1526442170143127,-6.462308406829834
PKIXCYYYKYEXOY-UHFFFAOYSA-N,PKIXCYYYKYEXOY,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cnccn1,geom_drugs,True,batch2,-4.730038166046143,0.2068980485200882,4.715673446655273,5.329711437225342,1.7839504480361938,0.972014307975769,0.8306565880775452,0.6817218661308289,0.4545454680919647,1.0,2.027670621871948,0.0,0.0,5.855636596679688,0.2544358968734741,0.0,0.708432137966156,0.0,0.0,2.0,11.0,2.0,2.0,0.040833331644535,0.1870886832475662,-4.730038166046143
PKLFGDBGUNXASS-UHFFFAOYSA-N,PKLFGDBGUNXASS,COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1OC,geom_drugs,True,batch2,-5.084801197052002,0.2508200109004974,3.3306872844696045,4.354482173919678,2.4608283042907715,1.097347617149353,1.0,1.0,0.5833333134651184,0.0,2.261831760406494,0.0,0.0,4.769260883331299,0.316819816827774,0.0,0.5964886546134949,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.1188841983675956,-5.084801197052002
PKNFTRYZNWKASG-UHFFFAOYSA-O,PKNFTRYZNWKASG,CCc1ccc(OCCCC[NH+](C)Cc2ccccc2)cc1,geom_drugs,True,batch2,-3.2549049854278564,0.2860678434371948,2.6542632579803467,2.1813883781433105,1.2693125009536743,1.12306809425354,1.0,1.0,0.6363636255264282,1.0,1.8722573518753047,0.0,0.101355992257595,4.356363773345947,0.5516490936279297,0.1415896713733673,1.0,0.0,0.0,10.0,26.0,2.0,2.0,0.0,0.1388102024793625,-3.2549049854278564
PKNMGNVMKCLCTL-UHFFFAOYSA-N,PKNMGNVMKCLCTL,CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccco2)CC1,geom_drugs,True,batch2,-5.145609855651856,0.2233333736658096,4.072824478149414,4.678947448730469,1.6067686080932615,1.041232943534851,0.9190678596496582,0.7198113203048706,0.4583333432674408,1.0,1.834952592849732,0.0,0.0020518261007964,6.936944484710693,0.0279036629945039,0.1347021460533142,0.636648952960968,0.0,0.0,1.0,13.0,3.0,2.0,0.1991250067949295,0.1500873267650604,-5.145609855651856
PKNUEDARTUTGLI-UHFFFAOYSA-N,PKNUEDARTUTGLI,CC1CCN(c2nnc(N3CCC(C)CC3)c3ccccc23)CC1,geom_drugs,True,batch2,-6.122691631317139,0.2452700287103653,4.126672267913818,4.598377704620361,1.7854143381118774,1.1572760343551636,1.0,1.0,0.5,1.0,1.602300047874451,0.0,0.0112638296559453,5.6219987869262695,0.1916394084692001,0.0976376831531524,0.9392794370651244,0.0,0.0,4.0,22.0,3.0,0.0,0.0,0.1642779409885406,-6.122691631317139
PKOLGWMPCNWXLU-UHFFFAOYSA-N,PKOLGWMPCNWXLU,Cc1ccsc1-c1nc(CN(C)C(C2CC2)C2CC2)c(C)o1,geom_drugs,True,batch2,-5.068553924560547,0.2737347185611725,3.618053913116455,4.446534633636475,1.573878049850464,1.0949677228927612,1.0,0.8932783007621765,0.6363636255264282,0.0,2.270467519760132,0.0,0.0508234091103076,5.22641658782959,0.3437822163105011,0.1418752521276474,1.0,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.1248182207345962,-5.068553924560547
PKQFZNMZWKOVRZ-UHFFFAOYSA-N,PKQFZNMZWKOVRZ,COC(=O)c1cc(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c[nH]1,geom_drugs,True,batch2,-5.957431793212891,0.2605315148830414,0.9029977917671204,1.925276041030884,3.1422626972198486,1.1421648263931274,1.0,0.949233889579773,0.6666666865348816,0.0,2.109668493270874,0.0,0.0227562375366687,1.181036353111267,0.7624955773353577,0.063047781586647,1.0,0.0,0.0,11.0,20.0,6.0,2.0,0.3244285583496094,0.1846896559000015,-5.957431793212891
PKQXZEBBMUPTPF-UHFFFAOYSA-N,PKQXZEBBMUPTPF,CN(C)CCNc1nc(-c2ccccc2)nnc1C(F)(F)F,geom_drugs,True,batch2,-5.800187587738037,0.2587386071681976,2.990543842315674,2.2224135398864746,1.533194899559021,0.9574193358421326,1.0,0.8454599976539612,0.5909090638160706,2.0,1.939943790435791,0.0,0.0378669314086437,4.619863986968994,0.6047424077987671,0.0626824721693992,0.1991979479789734,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.16133813560009,-5.800187587738037
PKSJCVCCSZSDHK-UHFFFAOYSA-N,PKSJCVCCSZSDHK,CCC(O)CNc1nc(SC)nc2sc3c(c12)CCN(C)C3,geom_drugs,True,batch2,-4.332183837890625,0.1977553814649582,5.417602062225342,5.929104804992676,1.820872187614441,1.0804874897003174,0.7635008692741394,0.676061749458313,0.3181818127632141,2.0,1.6881853342056274,0.0,0.0571052022278308,4.1800689697265625,0.0,0.1452092975378036,0.4423994421958923,0.0,0.0,2.0,15.0,1.0,2.0,0.004266666714102,0.1039380356669426,-4.332183837890625
PKSLHFCJUAFEKU-UHFFFAOYSA-N,PKSLHFCJUAFEKU,COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnnn1C,geom_drugs,True,batch2,-2.917731761932373,0.1906248480081558,5.235979080200195,4.27272891998291,-0.1137084737420082,0.9800143241882324,0.6460158228874207,0.4466391503810882,0.3636363744735718,0.0,2.1489923000335693,0.0,0.0467612408101558,3.163346290588379,0.7222641110420227,0.0467769503593444,0.4953120946884155,0.0,0.0,1.0,8.0,2.0,2.0,0.2304444462060928,0.9946359395980836,-2.917731761932373
PKTGVFUDJKNDAG-VIZOYTHASA-N,PKTGVFUDJKNDAG,NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-5.352418899536133,0.2468646764755249,3.224894762039185,4.0164947509765625,2.0131282806396484,0.9895340204238892,1.0,0.7935730814933777,0.5416666865348816,1.0,1.9974507093429563,0.0,0.0,5.096086502075195,0.4638122022151947,0.0,0.928779363632202,1.0,0.4865458607673645,3.0,14.0,4.0,2.0,0.7210000157356262,0.2695800364017486,-5.352418899536133
PKXCNXYVQNXMJX-UHFFFAOYSA-N,PKXCNXYVQNXMJX,CCCS(=O)(=O)n1nc(-c2ccc(OC)cc2OC)cc1N,geom_drugs,True,batch2,-5.524888038635254,0.2542135417461395,3.382246255874634,3.87781834602356,1.5550023317337036,1.0167741775512695,1.0,0.8235852122306824,0.6363636255264282,0.0,2.287529468536377,0.0,0.0,1.80161726474762,0.378834456205368,0.0,1.0,0.0,0.0,6.0,17.0,5.0,2.0,0.4338095188140869,0.1521484106779098,-5.524888038635254
PKYJCWPNSOOWDJ-UHFFFAOYSA-O,PKYJCWPNSOOWDJ,CC(=O)c1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch2,-6.095513820648193,0.2441756427288055,2.361777782440185,3.327547788619995,2.9972169399261475,1.017261624336243,1.0,1.0,0.6818181872367859,1.0,1.9679694175720213,0.0,0.0,3.8834147453308105,0.0,0.0,0.96472829580307,0.0,0.0,4.0,21.0,4.0,1.0,0.0,0.1491915136575698,-6.095513820648193
PLFGRBPWZRSCHW-UHFFFAOYSA-N,PLFGRBPWZRSCHW,COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1O,geom_drugs,True,batch2,-6.685511589050293,0.2735509574413299,0.4632844030857086,1.291321873664856,3.0651164054870605,1.1062078475952148,1.0,1.0,0.75,1.0,1.7077486515045166,0.0,0.0730621814727783,1.5226324796676636,0.4884811043739319,0.1476288437843322,1.0,0.0,0.0,8.0,28.0,2.0,3.0,0.0,0.2315237075090408,-6.685511589050293
PLHAHOKYJUCUBH-UHFFFAOYSA-N,PLHAHOKYJUCUBH,Cc1cc2c(c(=O)o1)C(Cc1ccccc1)C(C#N)=C(N)O2,geom_drugs,True,batch2,-5.7231764793396,0.2584298849105835,3.3403308391571045,4.04971170425415,1.91781485080719,0.9412760138511658,1.0,0.9192217588424684,0.6363636255264282,2.0,1.8429265022277832,0.0,0.0297754518687725,1.7864429950714111,0.3754191100597381,0.0490686409175396,1.0,0.0,0.0,6.0,17.0,4.0,3.0,0.3899999856948852,0.2469607442617416,-5.7231764793396
PLKWEVUMSNPOQP-BZQJJPTISA-N,PLKWEVUMSNPOQP,C#CC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,geom_drugs,True,batch2,-5.894072532653809,0.2540649771690368,1.406604528427124,1.532758355140686,2.7126951217651367,1.1541218757629397,1.0,1.0,0.75,1.0,1.943875074386597,0.0,0.0307719446718692,1.9068294763565063,0.7067478895187378,0.0467435345053672,0.5409246683120728,0.0,0.0,6.0,34.0,3.0,2.0,0.0,0.1830885410308838,-5.894072532653809
PLMNCKIJMKXVSM-UHFFFAOYSA-N,PLMNCKIJMKXVSM,Cc1cccc(C(=O)NC(=S)N2CCc3ccccc3C2)c1,geom_drugs,True,batch2,-4.870361328125,0.2514853775501251,4.2634124755859375,5.4000773429870605,2.78926968574524,1.015885353088379,0.9888078570365906,0.8454599976539612,0.5,0.0,2.162187099456787,0.0,0.0,3.7659177780151367,0.3330035209655761,0.0,0.5225531458854675,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.1702638566493988,-4.870361328125
PLPCLAOEGGMJPZ-UHFFFAOYSA-N,PLPCLAOEGGMJPZ,CCCC(C)NC(=O)CSc1nc(-c2ccccc2)cn1N,geom_drugs,True,batch2,-5.23784065246582,0.2413071393966674,3.160369873046875,4.368903160095215,2.032414197921753,1.0757849216461182,1.0,0.927359104156494,0.5909090638160706,1.0,1.9220170974731443,0.0,0.0,2.1441338062286377,0.1446557641029358,0.0,0.7967344522476196,1.0,0.3049549758434295,11.0,21.0,4.0,2.0,0.1725333333015442,0.1276882141828537,-5.23784065246582
PLRUFJPPMTZOML-UHFFFAOYSA-N,PLRUFJPPMTZOML,O=C1N(Nc2ccccc2)C(c2ccc(Br)cc2)C12CCCCC2,geom_drugs,True,batch2,-5.300529003143311,0.2279632687568664,4.267287254333496,4.190372943878174,0.8568927049636841,1.1390681266784668,0.9505982398986816,0.7457547783851624,0.4583333432674408,1.0,1.9854412078857424,0.0,0.0,4.574885845184326,0.0,0.0,0.5074076652526855,0.0,0.0,9.0,14.0,3.0,0.0,0.0,0.1527809649705886,-5.300529003143311
PLSAMUQDFADICC-UHFFFAOYSA-N,PLSAMUQDFADICC,CCNc1nc(NCc2ccccc2)nc(SCC(N)=O)n1,geom_drugs,True,batch2,-6.263954639434815,0.2298841476440429,3.9100260734558105,4.8447465896606445,1.795339822769165,1.0150251388549805,0.98212867975235,0.7716982960700989,0.5,2.0,1.7444651126861572,0.0,0.0,4.556029319763184,0.3061339259147644,0.0,0.1149618029594421,1.0,0.9951754808425904,9.0,15.0,3.0,2.0,0.3272857069969177,0.2932855486869812,-6.263954639434815
PLTDUXXHYQOSGF-UHFFFAOYSA-N,PLTDUXXHYQOSGF,CC(C)c1ccc(NC(=S)NNC(=O)c2cccnc2)cc1,geom_drugs,True,batch2,-5.826522350311279,0.2435656636953354,3.438649654388428,4.437376499176025,3.263469219207764,1.0256917476654053,1.0,1.0,0.5909090638160706,1.0,2.000276803970337,0.0,0.0,7.251729488372803,0.0,0.0,0.2284287959337234,0.0,0.0,9.0,21.0,2.0,1.0,0.0403333343565464,0.1954347342252731,-5.826522350311279
PLUVEORYWCKIHC-UHFFFAOYSA-N,PLUVEORYWCKIHC,CCc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccco1,geom_drugs,True,batch2,-5.322803497314453,0.2399644404649734,3.037775039672852,3.877129554748535,2.0862057209014893,1.210293889045715,1.0,1.0,0.5833333134651184,2.0,1.9506281614303589,0.0,0.0220301654189825,5.853041648864746,0.4160120785236358,0.1280050724744796,1.0,0.0,0.0,12.0,21.0,2.0,3.0,0.0,0.4962270855903625,-5.322803497314453
PLVZPXQDJZJWLW-UHFFFAOYSA-N,PLVZPXQDJZJWLW,CS(=O)(=O)c1ccc(NCCN2CCOCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-6.013535976409912,0.2646562755107879,0.5916568040847778,1.4720373153686523,3.1276533603668213,1.0122723579406738,1.0,1.0,0.7272727489471436,0.0,2.280059337615967,0.0,0.0223964191973209,5.272753715515137,0.0,0.1311216205358505,0.6618829369544983,0.0,0.0,7.0,21.0,5.0,1.0,0.4352083206176758,0.1972896754741668,-6.013535976409912
PLWCFMWYVHEBMD-UHFFFAOYSA-N,PLWCFMWYVHEBMD,Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1,geom_drugs,True,batch2,-4.920670509338379,0.2255383431911468,4.818645477294922,4.276481628417969,1.9749410152435305,1.012042999267578,0.8810122013092041,0.8195165395736694,0.4545454680919647,0.0,2.1547510623931885,0.0,0.0015291793970391,7.439037799835205,0.4625522494316101,0.1366047710180282,0.2114323824644088,0.0,0.0,2.0,15.0,1.0,1.0,0.0,0.2987911403179168,-4.920670509338379
PLYDPSBFHBWKOI-UHFFFAOYSA-N,PLYDPSBFHBWKOI,Cc1nn(C)c(C)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2,geom_drugs,True,batch2,-4.330003261566162,0.2414970099925995,4.456653594970703,4.678610801696777,0.9195122122764589,0.9832544922828674,0.9354026317596436,0.8235852122306824,0.4545454680919647,0.0,2.240969657897949,0.0,0.0,6.416379451751709,0.0,0.0,0.5026649236679077,0.0,0.0,6.0,17.0,2.0,0.0,0.1885000020265579,0.4295894205570221,-4.330003261566162
PLZATTPCONYGHF-UHFFFAOYSA-N,PLZATTPCONYGHF,COc1ccc(C(=O)NC2CC3CCCC(C2)N3CC(C)C)cc1,geom_drugs,True,batch2,-5.803993225097656,0.2533766627311706,1.332370400428772,2.739388227462769,3.0883922576904297,1.1898494958877563,1.0,1.0,0.75,0.0,2.180352687835694,0.0,0.007308701518923,5.713045597076416,0.0,0.0708852633833885,0.4946695566177368,0.0,0.0,4.0,26.0,3.0,2.0,0.0,0.1693711578845977,-5.803993225097656
PMBFDFNYRHHPFJ-UHFFFAOYSA-N,PMBFDFNYRHHPFJ,Cc1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)c(C)o1,geom_drugs,True,batch2,-5.51694393157959,0.2468477189540863,4.534260272979736,5.01924467086792,0.9176512956619264,1.146523356437683,1.0,1.0,0.5,1.0,2.036817789077759,0.0,0.0146347880363464,5.628620147705078,0.1474885642528534,0.127880647778511,0.2933630347251892,0.0,0.0,6.0,21.0,1.0,1.0,0.0,0.1484264433383941,-5.51694393157959
PMBKITOFUPVZRX-UHFFFAOYSA-N,PMBKITOFUPVZRX,CCC1CCCCN1CC(C)(C)NS(=O)(=O)c1ccccc1,geom_drugs,True,batch2,-5.0828537940979,0.2687191367149353,1.8000537157058716,3.431145429611206,2.3785860538482666,1.1329892873764038,1.0,1.0,0.7272727489471436,0.0,2.248032093048096,0.0,0.0407923199236393,4.495711326599121,0.257911205291748,0.1241335496306419,0.8567555546760559,0.0,0.0,9.0,25.0,4.0,1.0,0.0,0.2779070734977722,-5.0828537940979
PMCQJXAADVRAQY-UHFFFAOYSA-O,PMCQJXAADVRAQY,COC(=O)c1ccc(OCCCC[NH+](C)Cc2ccccc2)cc1,geom_drugs,True,batch2,-4.477511882781982,0.2730035781860351,2.405437707901001,3.43665075302124,2.6258060932159424,1.1671111583709717,1.0,1.0,0.5833333134651184,0.0,2.2220935821533203,0.0,0.050769168883562,1.78708016872406,0.4106643199920654,0.0836277082562446,1.0,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1273280829191208,-4.477511882781982
PMDNDGJFOFHLCJ-UHFFFAOYSA-N,PMDNDGJFOFHLCJ,Cc1ccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)cc1,geom_drugs,True,batch2,-5.934701442718506,0.2814480364322662,2.1850531101226807,0.8942402601242065,2.040604829788208,1.1899641752243042,1.0,1.0,0.7083333134651184,1.0,1.9508453607559204,0.0,0.0919123664498329,3.748003244400024,0.957253634929657,0.0990784987807273,1.0,1.0,0.9950053691864014,12.0,25.0,4.0,3.0,0.0,0.1390935331583023,-5.934701442718506
PMEHWZFCKXIFSV-UHFFFAOYSA-N,PMEHWZFCKXIFSV,Cc1ccc(C(=O)N2CCC3(CC2)NCCc2[nH]cnc23)cc1C,geom_drugs,True,batch2,-6.959343910217285,0.230801448225975,2.067453622817993,3.5564751625061035,2.220853090286255,1.1091899871826172,1.0,1.0,0.6666666865348816,2.0,1.8125252723693848,0.0,0.0003828059125225,7.881778717041016,0.0,0.1835860162973404,0.1496154963970184,0.0,0.0,7.0,28.0,2.0,2.0,0.006800000090152,0.109403096139431,-6.959343910217285
PMFFOAKEJDQVMG-UHFFFAOYSA-N,PMFFOAKEJDQVMG,COC(=O)C(NC(=O)c1ccccc1)(Nc1nccs1)C(F)(F)F,geom_drugs,True,batch2,-5.4337239265441895,0.2266196608543396,4.407304763793945,5.483657836914063,2.581732749938965,1.003813624382019,0.9219204187393188,0.7226638793945312,0.4583333432674408,1.0,1.9530695676803589,0.0,0.0017837021732702,6.028121948242188,0.1833306401968002,0.0263483691960573,0.8382975459098816,0.0,0.0,3.0,14.0,3.0,1.0,0.1693333387374878,0.2965352535247803,-5.4337239265441895
PMRHWLZPQVBMDA-XDHOZWIPSA-N,PMRHWLZPQVBMDA,Cc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)o1,geom_drugs,True,batch2,-5.089107036590576,0.2660797238349914,2.087116479873657,3.30098032951355,2.442924976348877,1.04401433467865,1.0,1.0,0.6363636255264282,0.0,2.279182910919189,0.0,0.0301718916743993,4.975924968719482,0.1868704259395599,0.1327589750289917,0.0982546061277389,0.0,0.0,3.0,21.0,4.0,2.0,0.0,0.1566559076309204,-5.089107036590576
PMRKFRFDZLLUHF-GZTJUZNOSA-N,PMRKFRFDZLLUHF,CC(=O)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch2,-3.62755823135376,0.2706617712974548,2.900930404663086,2.8286380767822266,1.5169357061386108,0.9922294020652772,0.9805635213851928,0.7198113203048706,0.5454545617103577,0.0,2.2615437507629395,0.0,0.0421560853719711,3.556337356567383,0.4522671401500702,0.0435157567262649,0.1157137528061866,0.0,0.0,6.0,13.0,4.0,2.0,0.036266665905714,0.6656105518341064,-3.62755823135376
PMSFYEBPIBXFAM-QGMBQPNBSA-N,PMSFYEBPIBXFAM,CC/C(C)=N/Nc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,geom_drugs,True,batch2,-5.414748191833496,0.2536993622779846,0.8815433382987976,1.2369022369384766,2.7361505031585693,1.0237419605255127,1.0,0.7676295638084412,0.7272727489471436,0.0,2.142612934112549,0.0,0.0,1.871867299079895,0.3967962563037872,0.0,0.4629610478878021,0.0,0.0,5.0,13.0,6.0,1.0,0.3228333294391632,0.1619685292243957,-5.414748191833496
PMSOMNNQJZCLEV-UHFFFAOYSA-N,PMSOMNNQJZCLEV,Nc1nonc1-c1nc2ccccc2n1CC(=O)NC1CCCC1,geom_drugs,True,batch2,-6.2936787605285645,0.2123167663812637,4.25215482711792,4.386389255523682,1.251739263534546,1.0317705869674685,0.9165643453598022,0.7935730814933777,0.4583333432674408,2.0,1.717737317085266,0.0,0.0,5.364814758300781,0.3356669247150421,0.0,1.0,0.0,0.0,4.0,14.0,2.0,2.0,0.2160833328962326,0.1528530567884445,-6.2936787605285645
PMUBPCAHYRLYBT-UHFFFAOYSA-N,PMUBPCAHYRLYBT,CC1Cc2cc(C3(O)C(=O)c4ccccc4C3=O)ccc2N1,geom_drugs,True,batch2,-7.348336696624756,0.2659071981906891,1.0765082836151123,1.5026066303253174,2.951281309127808,0.9375197291374208,1.0,1.0,0.8636363744735718,0.0,2.1773223876953125,0.0,0.0,1.659546136856079,0.3297761976718902,0.0,0.8224300146102905,0.0,0.0,4.0,23.0,3.0,2.0,0.0799999982118606,0.1588106304407119,-7.348336696624756
PMZQGQSTVUSAED-UHFFFAOYSA-N,PMZQGQSTVUSAED,CN(C)CCN1C(=O)NC(C)(c2ccc([N+](=O)[O-])cc2)C1=O,geom_drugs,True,batch2,-6.870140552520752,0.2758800387382507,2.135540246963501,1.069568753242493,2.084981679916382,0.9842867255210876,1.0,1.0,0.7272727489471436,0.0,2.3121590614318848,0.0,0.0408158339560031,3.2730307579040527,0.0,0.0817405804991722,0.3014093339443207,0.0,0.0,12.0,26.0,5.0,2.0,0.3728125095367431,0.1278123408555984,-6.870140552520752
PMZYELKWWVNYCK-UHFFFAOYSA-N,PMZYELKWWVNYCK,CCCOc1ccc(CNC(=S)Nc2ccccc2)cc1Cl,geom_drugs,True,batch2,-5.339457035064697,0.2414181679487228,3.793162345886232,4.26975679397583,3.18057918548584,1.0719139575958252,1.0,1.0,0.5454545617103577,1.0,1.8781853914260864,0.0,0.0,6.7811055183410645,0.1316739171743393,0.0,0.6839219927787781,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.2334857136011123,-5.339457035064697
PNEFFBLLDPIINJ-UHFFFAOYSA-O,PNEFFBLLDPIINJ,C[NH+](C)CCN(C(=O)C1=COCCO1)c1nc2ccc(Cl)cc2s1,geom_drugs,True,batch2,-5.33386754989624,0.2879534661769867,1.7570242881774902,1.4399266242980957,2.587402105331421,1.1109390258789062,1.0,1.0,0.625,0.0,2.137193202972412,0.0,0.0829972028732299,4.643794059753418,0.6770262122154236,0.1397621929645538,0.4050783514976501,0.0,0.0,6.0,18.0,3.0,3.0,0.0,0.3864929676055908,-5.33386754989624
PNEJUAWZCCLRSJ-UHFFFAOYSA-N,PNEJUAWZCCLRSJ,COc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch2,-5.112437725067139,0.2575350105762481,1.0804016590118408,1.4001014232635498,2.549480438232422,0.984114706516266,1.0,1.0,0.7727272510528564,0.0,2.3859293460845947,0.0,0.0,4.668598175048828,0.5417819619178772,0.0,1.0,0.0,0.0,3.0,18.0,4.0,4.0,0.0,0.2355696111917495,-5.112437725067139
PNIGNJADFNQPCZ-UHFFFAOYSA-N,PNIGNJADFNQPCZ,Cc1ccccc1C(=O)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch2,-5.054762840270996,0.2531582415103912,3.830809116363525,4.532671451568604,1.7647994756698608,1.0320574045181274,1.0,0.8973469734191895,0.5,0.0,2.116473436355591,0.0,0.0,3.600153684616089,0.3968052566051483,0.0,0.9142122268676758,0.0,0.0,9.0,18.0,2.0,1.0,0.0,0.189521387219429,-5.054762840270996
PNJFUMIHCZPRCG-UHFFFAOYSA-N,PNJFUMIHCZPRCG,CC(C)Oc1cccc(C(=O)C2CCCN(C3CCOCC3)C2)c1,geom_drugs,True,batch2,-5.837790966033936,0.2887096107006073,0.7256463170051575,2.355093002319336,3.315894603729248,1.1806738376617432,1.0,1.0,0.7083333134651184,0.0,2.246119737625122,0.0,0.0857737958431243,3.5733470916748047,0.5283036828041077,0.0888154432177543,1.0,0.0,0.0,6.0,28.0,3.0,3.0,0.0,0.1538544446229934,-5.837790966033936
PNJIZAARSJFIJX-VQHVLOKHSA-N,PNJIZAARSJFIJX,CCNc1ccc(Br)cc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1=O,geom_drugs,True,batch2,-5.670363903045654,0.2403208762407302,2.987550973892212,4.429259777069092,2.265932321548462,1.1381218433380127,1.0,1.0,0.625,1.0,1.8379968404769893,0.0,0.0,5.281718254089356,0.2942769825458526,0.0,0.4132890105247497,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1660287678241729,-5.670363903045654
PNLBNWNLELQWQX-UHFFFAOYSA-N,PNLBNWNLELQWQX,COc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1OC,geom_drugs,True,batch2,-5.116564750671387,0.1997619122266769,4.974061489105225,4.869378089904785,1.5718984603881836,0.9952974915504456,0.8142148852348328,0.3469339311122894,0.4545454680919647,1.0,1.887501001358032,0.0,0.0,4.758584976196289,0.2590924203395843,0.0,0.7387716770172119,1.0,0.7241255640983582,3.0,6.0,5.0,3.0,0.5744791626930237,0.1144235208630561,-5.116564750671387
PNQCPIOPGWASOW-UHFFFAOYSA-N,PNQCPIOPGWASOW,N/C(=N\OC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccn1,geom_drugs,True,batch2,-5.130650520324707,0.2604418098926544,1.6619560718536377,3.2907979488372803,2.721351623535156,1.094939112663269,1.0,1.0,0.6666666865348816,1.0,1.9463082551956177,0.0,0.0435046143829822,3.1941146850585938,0.4762927293777466,0.0435049906373024,0.6787185668945312,0.0,0.0,10.0,21.0,4.0,3.0,0.297777771949768,0.6904284358024597,-5.130650520324707
PNTFSYPTVODFOR-UHFFFAOYSA-N,PNTFSYPTVODFOR,O=C(O)CCCNc1ccc([N+](=O)[O-])c(NCCCC(=O)O)n1,geom_drugs,True,batch2,-3.608612060546875,0.1607911437749862,4.87788200378418,6.18435001373291,2.217118978500366,1.019297480583191,0.6977826356887817,0.5244695544242859,0.3478260934352875,2.0,1.7725998163223269,0.0,0.0051664961501955,6.252303600311279,0.3976550996303558,0.0530552566051483,0.6860949397087097,0.0,0.0,1.0,11.0,3.0,3.0,0.4734500050544739,0.1873150020837783,-3.608612060546875
PNTHFXOWJLZFBP-UHFFFAOYSA-N,PNTHFXOWJLZFBP,CCOC(=O)C1CCN(Cc2oc(CO)cc(=O)c2O)CC1,geom_drugs,True,batch2,-5.868337154388428,0.2515191435813904,2.4874203205108643,3.5045855045318604,1.9841231107711792,1.0149390697479248,1.0,1.0,0.6818181872367859,2.0,1.6670587062835691,0.0,0.03813386708498,2.489511489868164,0.0,0.0865262970328331,0.8025557398796082,0.0,0.0,11.0,26.0,4.0,3.0,0.3829523921012878,0.1320259869098663,-5.868337154388428
PNTTYTFEXVOBKE-UHFFFAOYSA-N,PNTTYTFEXVOBKE,COc1ccc2[nH]cc(C3N4CC5(C)CN3CC(C)(C4)C5=O)c2c1,geom_drugs,True,batch2,-5.364219665527344,0.251271903514862,2.495373249053955,3.102595806121826,1.866730570793152,1.0770752429962158,1.0,1.0,0.6666666865348816,0.0,2.209960699081421,0.0,0.0,6.650776386260986,0.0,0.0,0.2547026872634887,0.0,0.0,16.0,29.0,3.0,1.0,0.0,0.0767391994595527,-5.364219665527344
PNUMRTFMOWKRRT-UHFFFAOYSA-N,PNUMRTFMOWKRRT,CCCN1CCC(N2CCN(c3ccccc3OC)CC2)CC1,geom_drugs,True,batch2,-6.693165302276611,0.2633339762687683,1.637747883796692,2.8444392681121826,2.538861989974976,1.1673117876052856,1.0,1.0,0.695652186870575,0.0,2.226407527923584,0.0,0.0292829237878322,4.8214030265808105,0.2206983566284179,0.113000102341175,0.7585417628288269,0.0,0.0,14.0,31.0,3.0,3.0,0.0,0.1378802955150604,-6.693165302276611
PNUUMNMNQPEBBR-UHFFFAOYSA-N,PNUUMNMNQPEBBR,O=C(NCCN1CCOCC1)c1cc2ccccc2oc1=O,geom_drugs,True,batch2,-5.653300762176514,0.2745015919208526,0.2793695032596588,1.531725525856018,3.286582469940185,0.972501814365387,1.0,1.0,0.7727272510528564,0.0,2.188675165176392,0.0,0.0340930260717868,2.2044432163238525,0.0,0.0873587653040885,1.0,0.0,0.0,8.0,21.0,5.0,2.0,0.1636111140251159,0.1222390756011009,-5.653300762176514
PNWANAPQVIFWRQ-IBGZPJMESA-N,PNWANAPQVIFWRQ,Oc1ccc(C[C@H]2CNCCN2CC2(c3ccccc3)CC2)cc1,geom_drugs,True,batch2,-5.84840726852417,0.2682920396327972,3.846456527709961,3.07273006439209,1.0732685327529907,1.1540645360946655,1.0,0.8973469734191895,0.4583333432674408,3.0,1.916333556175232,0.0,0.1068313717842102,4.362662315368652,0.505303680896759,0.149784505367279,0.7753974199295044,0.0,0.0,8.0,18.0,2.0,2.0,0.0,0.0769853442907333,-5.84840726852417
PNWANAPQVIFWRQ-LJQANCHMSA-N,PNWANAPQVIFWRQ,Oc1ccc(C[C@@H]2CNCCN2CC2(c3ccccc3)CC2)cc1,geom_drugs,True,batch2,-5.933677673339844,0.2342786341905594,3.97977352142334,5.052325248718262,2.309906482696533,1.1526308059692385,1.0,0.8973469734191895,0.4583333432674408,2.0,1.8914155960083008,0.0,0.0090064378455281,5.962611198425293,0.1111596450209617,0.1214000955224037,0.2762543261051178,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.0883204564452171,-5.933677673339844
PNWMQQKQDQGVLS-UHFFFAOYSA-N,PNWMQQKQDQGVLS,OC(CN1CCN(c2ccccc2Cl)CC1)c1ccccc1,geom_drugs,True,batch2,-6.929022789001465,0.2420624345541,2.8124334812164307,3.821680068969727,1.8796367645263672,1.0537060499191284,1.0,1.0,0.5909090638160706,1.0,1.8518415689468384,0.0,0.0,6.849193572998047,0.0,0.0,1.0,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1594529151916504,-6.929022789001465
PNYCZIXWKNKHFO-UHFFFAOYSA-N,PNYCZIXWKNKHFO,CCOc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-],geom_drugs,True,batch2,-3.916800022125244,0.225821778178215,5.421048164367676,5.832301139831543,1.9469023942947388,0.937347650527954,0.8794939517974854,0.8235852122306824,0.409090906381607,1.0,2.033919095993042,0.0,0.0,7.667801380157471,0.0,0.0,0.2249117344617843,0.0,0.0,2.0,17.0,1.0,2.0,0.099285714328289,0.1804843991994857,-3.916800022125244
PNZDGYGQGGIIRP-WOJGMQOQSA-N,PNZDGYGQGGIIRP,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/N(C)C,geom_drugs,True,batch2,-2.675500631332397,0.2832101285457611,1.0702654123306274,1.556389093399048,3.3288464546203613,1.0859068632125854,1.0,1.0,0.739130437374115,0.0,2.1922640800476074,0.0,0.0714605525135994,2.2712395191192627,0.8881235718727112,0.0886587426066398,0.8481701612472534,0.0,0.0,7.0,23.0,4.0,1.0,0.0,1.0,-2.675500631332397
POAXCXKNVAVZQP-PQEZBVRXSA-N,POAXCXKNVAVZQP,COc1ccc(NCC(=O)N/N=C/C=C\c2ccccc2)cc1,geom_drugs,True,batch2,-5.619214057922363,0.213976502418518,4.58491325378418,5.3624677658081055,2.178712844848633,1.049519658088684,0.9669330716133118,0.8235852122306824,0.4347825944423675,3.0,1.9238884449005127,0.0,0.0,7.057676792144775,0.0,0.0,0.1522626131772995,0.0,0.0,3.0,17.0,2.0,1.0,0.018133332952857,0.1727821081876754,-5.619214057922363
POBMZBFWGBUDPK-UHFFFAOYSA-N,POBMZBFWGBUDPK,O=C1CCCCN1CCC(=O)N1CCCC(Nc2ccccc2)C1,geom_drugs,True,batch2,-4.989492893218994,0.2399405539035797,5.2277350425720215,6.278720378875732,3.018503427505493,1.1518852710723877,0.9588425755500792,0.8714034557342529,0.4166666567325592,0.0,2.114720106124878,0.0,0.0,7.612141132354736,0.052135095000267,0.0,0.6205700039863586,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1351047605276107,-4.989492893218994
POCCWDXEMQOTQF-UHFFFAOYSA-O,POCCWDXEMQOTQF,COc1ccc(Br)cc1C[NH+]1CCCC(C(=O)N2CCCCC2)C1,geom_drugs,True,batch2,-5.711508274078369,0.3079804480075836,2.987391948699951,3.9441165924072266,2.233994722366333,1.2055914402008057,1.0,1.0,0.5833333134651184,0.0,2.3261260986328125,0.0,0.1287170797586441,3.835996866226196,0.4458509087562561,0.1424142122268676,1.0,0.0,0.0,5.0,30.0,3.0,2.0,0.0,0.1381024271249771,-5.711508274078369
POCRBDYXSXNIKI-UHFFFAOYSA-N,POCRBDYXSXNIKI,COc1cccc(CN2CCN(Cc3ccon3)CC2CCO)c1,geom_drugs,True,batch2,-6.20124101638794,0.26108318567276,3.138955593109131,3.502958297729492,1.4033968448638916,1.1338207721710205,1.0,1.0,0.5833333134651184,1.0,1.8649693727493288,0.0,0.0460614971816539,4.143322467803955,0.0,0.1150755509734153,0.2468754351139068,0.0,0.0,6.0,24.0,3.0,3.0,0.0164166670292615,0.2413578927516937,-6.20124101638794
POEJNBCTRBLOCD-UHFFFAOYSA-N,POEJNBCTRBLOCD,Cc1ccc(-c2cc(C(F)F)nc(NCC3CCCO3)n2)cc1,geom_drugs,True,batch2,-6.006907939910889,0.2437759488821029,3.2865407466888428,3.561409950256348,1.3437423706054688,1.0226523876190186,1.0,1.0,0.6086956262588501,1.0,1.944332480430603,0.0,0.0,6.449416637420654,0.0,0.0,0.1759935617446899,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.1346408426761627,-6.006907939910889
POGWPEBLHVDLIE-UHFFFAOYSA-N,POGWPEBLHVDLIE,O=C1CC(N(O)c2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1,geom_drugs,True,batch2,-6.344189167022705,0.2450472712516784,3.018846035003662,2.1013331413269043,2.4491078853607178,1.0069104433059692,1.0,0.9192217588424684,0.6521739363670349,1.0,2.057301044464112,0.0,0.0,1.6882048845291138,0.8310180902481079,0.0,0.8657586574554443,1.0,0.9075831770896912,8.0,17.0,5.0,0.0,0.0141666671261191,0.1797687709331512,-6.344189167022705
POISWBUJONFAHJ-VXLYETTFSA-N,POISWBUJONFAHJ,CCOC(=O)/C(C)=N/Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,geom_drugs,True,batch2,-5.758625030517578,0.2409251928329467,3.5170769691467285,3.9410560131073,3.414294719696045,1.0923584699630735,1.0,0.94516521692276,0.5416666865348816,1.0,1.8118221759796145,0.0,2.2424415874411352e-05,8.461017608642578,0.0,0.0453821495175361,0.3084810674190521,0.0,0.0,4.0,18.0,3.0,3.0,0.2334285676479339,0.154899775981903,-5.758625030517578
PONSHDDSJATREK-UHFFFAOYSA-N,PONSHDDSJATREK,CC(CCc1ccccc1)NC(=O)CN1CCSc2ccccc21,geom_drugs,True,batch2,-5.377718448638916,0.2401753962039947,2.186600685119629,3.5378942489624023,2.797957181930542,1.1628100872039795,1.0,1.0,0.625,1.0,2.0014448165893555,0.0,0.0,3.96189022064209,0.0,0.0,0.4656144380569458,0.0,0.0,9.0,27.0,2.0,1.0,0.0,0.1680336892604828,-5.377718448638916
POOIUUYFRGBPBS-UHFFFAOYSA-N,POOIUUYFRGBPBS,N#CC(C#N)=Cc1ccc(-c2ccc(S(=O)(=O)N=C(N)N)cc2)o1,geom_drugs,True,batch2,-6.067504405975342,0.2552091479301452,4.084623336791992,3.756594181060791,2.529166460037231,1.0051612854003906,1.0,0.6201061010360718,0.5416666865348816,0.0,2.108782291412353,0.0,0.0,1.520658016204834,0.5355839133262634,0.0,1.0,0.0,0.0,3.0,11.0,5.0,1.0,1.0,0.1850937306880951,-6.067504405975342
PORKINHGDKZPQZ-UHFFFAOYSA-N,PORKINHGDKZPQZ,CCN(CC)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1,geom_drugs,True,batch2,-4.644711017608643,0.2401747703552246,3.274893283843994,4.334141254425049,3.0267820358276367,1.1629533767700195,1.0,1.0,0.5833333134651184,1.0,1.900285005569458,0.0,0.0,6.984231948852539,0.0095607228577137,0.0,0.0786977186799049,0.0,0.0,11.0,23.0,3.0,2.0,0.0,0.2405224591493606,-4.644711017608643
PORWVOMZVPCLCA-UHFFFAOYSA-O,PORWVOMZVPCLCA,OCCN1CC[NH+](CC(O)COc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,-5.226665019989014,0.2550227642059326,4.992997169494629,5.532558917999268,2.869124412536621,1.081921100616455,1.0,0.8795408606529236,0.4347825944423675,2.0,1.900472640991211,0.0,0.0530569739639759,4.76765775680542,0.0,0.098077118396759,0.3677009642124176,1.0,0.98167484998703,7.0,21.0,3.0,1.0,0.1130714267492294,0.169269323348999,-5.226665019989014
POSCETJONNOEJC-UHFFFAOYSA-N,POSCETJONNOEJC,CN1N=C(c2ccc(F)c(F)c2)CSC1=NCc1ccccc1,geom_drugs,True,batch2,-5.854389667510986,0.2751602530479431,0.6041873097419739,1.3257876634597778,3.3246545791625977,1.0144516229629517,1.0,1.0,0.6521739363670349,0.0,2.2836530208587646,0.0,0.04613783583045,3.8084325790405273,0.0,0.1012232080101966,0.0502693094313144,0.0,0.0,4.0,21.0,3.0,0.0,0.0,0.1484235823154449,-5.854389667510986
POSNGDLBTYORSA-UHFFFAOYSA-N,POSNGDLBTYORSA,Cc1c(Cl)cccc1NC(=O)CCN1CCC(C(N)=O)CC1,geom_drugs,True,batch2,-6.149506568908691,0.2595122158527374,0.7616599798202515,1.9820200204849243,3.2422122955322266,1.0630251169204712,1.0,1.0,0.6363636255264282,2.0,1.851962685585022,0.0,0.0617919825017452,3.086787700653076,0.1061856374144554,0.1239805966615676,0.1917222887277603,0.0,0.0,8.0,27.0,3.0,3.0,0.1543000042438507,0.1808178722858429,-6.149506568908691
POTJZGUSBNKKTG-UHFFFAOYSA-N,POTJZGUSBNKKTG,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc3c(c2)OCCO3)n1,geom_drugs,True,batch2,-3.867103815078736,0.2585062086582184,2.223106622695923,1.3735617399215698,2.130690097808838,0.976946234703064,1.0,0.9410965442657472,0.782608687877655,0.0,2.354620218276977,0.0,0.0,2.3805248737335205,0.170945331454277,0.0,0.7218923568725586,0.0,0.0,8.0,16.0,6.0,4.0,0.7416250109672546,0.269371747970581,-3.867103815078736
POVUFKZWIFBOOV-UHFFFAOYSA-N,POVUFKZWIFBOOV,CC1Cc2ccccc2N1C(=O)CN1CCc2ccccc2C1,geom_drugs,True,batch2,-5.672115802764893,0.2788851857185364,3.267113208770752,2.592496156692505,0.9991231560707092,1.0582939386367798,1.0,1.0,0.6086956262588501,2.0,1.8723106384277344,0.0,0.1044574454426765,4.152790546417236,0.5333849787712097,0.1310700923204422,0.6395898461341858,0.0,0.0,10.0,23.0,3.0,2.0,0.0,0.1936668008565902,-5.672115802764893
POWGFLURHYGMQK-UHFFFAOYSA-N,POWGFLURHYGMQK,CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,geom_drugs,True,batch2,-5.113203048706055,0.250236302614212,1.992693543434143,1.6166400909423828,1.9730900526046755,1.1507669687271118,1.0,1.0,0.625,0.0,2.1733851432800293,0.0,0.0,1.311586856842041,0.6644134521484375,0.0,1.0,0.0,0.0,6.0,22.0,4.0,3.0,0.2071428596973419,0.0761477649211883,-5.113203048706055
POWHYXYHDZNKLQ-UHFFFAOYSA-N,POWHYXYHDZNKLQ,CC1CCN(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)CC1,geom_drugs,True,batch2,-5.363458633422852,0.2542557418346405,0.6704054474830627,1.436246037483215,3.073923826217652,1.0451899766921997,1.0,1.0,0.8181818127632141,1.0,1.7741683721542358,0.0,0.0262463018298149,1.7613617181777954,0.5397087335586548,0.0440332554280757,1.0,0.0,0.0,3.0,22.0,5.0,3.0,0.2105000019073486,0.1733196377754211,-5.363458633422852
POYQWZQRLXLHRL-UHFFFAOYSA-N,POYQWZQRLXLHRL,COC(=O)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch2,-6.006669998168945,0.2638207077980041,2.551719903945923,3.789740562438965,2.24686050415039,1.1114264726638794,1.0,1.0,0.625,1.0,1.8292499780654907,0.0,0.051605898886919,4.41547155380249,0.4627733528614044,0.0746625661849975,0.8800916075706482,0.0,0.0,7.0,27.0,3.0,4.0,0.0,0.1791311502456665,-6.006669998168945
POZSDOMOSSHYLS-UHFFFAOYSA-N,POZSDOMOSSHYLS,COC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(C)C)c2c1N,geom_drugs,True,batch2,-3.92413067817688,0.1794390678405761,5.106986999511719,6.042099475860596,2.021700620651245,1.019842267036438,0.741746187210083,0.6282434463500977,0.2727272808551788,1.0,2.048387050628662,0.0,5.0249633204657584e-05,8.168381690979004,0.0,0.0481152981519699,0.5182410478591919,0.0,0.0,2.0,15.0,0.0,1.0,0.0,0.1541703939437866,-3.92413067817688
PPANOPSHRGASNI-UHFFFAOYSA-N,PPANOPSHRGASNI,Cc1ccccc1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-2.825965404510498,0.275381475687027,2.1322646141052246,3.127785444259644,2.1799511909484863,0.9333906769752502,1.0,0.9670400023460388,0.6818181872367859,0.0,2.1197290420532227,0.0,0.0188094489276409,2.2068448066711426,0.0,0.0481391474604606,0.8286808133125305,0.0,0.0,5.0,16.0,4.0,2.0,0.4554285705089569,0.2888514399528503,-2.825965404510498
PPAVDIXJQINVHU-UHFFFAOYSA-N,PPAVDIXJQINVHU,CCCCN(C)C(=O)c1nc2ccccn2c1CNC1CCC1,geom_drugs,True,batch2,-4.621576309204102,0.24410380423069,3.7812340259552,4.766062736511231,2.028914451599121,1.1169319152832031,1.0,1.0,0.5652173757553101,1.0,2.0309643745422363,0.0,0.0079476628452539,6.135711193084717,0.0,0.1370882987976074,0.2982339560985565,0.0,0.0,8.0,22.0,4.0,2.0,0.0,0.1546901911497116,-4.621576309204102
PPAWWNLXCKGWES-UHFFFAOYSA-N,PPAWWNLXCKGWES,COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1,geom_drugs,True,batch2,-5.16527795791626,0.2417465150356292,3.883385419845581,3.985764265060425,0.8597550392150879,1.0618780851364136,1.0,0.949233889579773,0.5652173757553101,1.0,1.7031408548355105,0.0,0.0,3.97991681098938,0.2433311492204666,0.0,1.0,0.0,0.0,3.0,20.0,4.0,2.0,0.2883333265781402,0.1252726465463638,-5.16527795791626
PPBBWBWEKMLMHL-UHFFFAOYSA-N,PPBBWBWEKMLMHL,CCN(CC)c1ccc(C=Nc2ccc(C#N)cc2)c(O)c1,geom_drugs,True,batch2,-6.01632833480835,0.2443107217550277,1.944084644317627,3.3132619857788086,2.542137622833252,1.0155411958694458,1.0,1.0,0.6363636255264282,1.0,1.8054313659667969,0.0,0.0,4.00763463973999,0.4693594872951507,0.0,1.0,0.0,0.0,2.0,19.0,2.0,1.0,0.0,0.5896124243736267,-6.01632833480835
PPBJWIWNHCYDBJ-UHFFFAOYSA-N,PPBJWIWNHCYDBJ,O=c1oc2ccccc2c(N2CCCCC2)c1CN1CCCC1,geom_drugs,True,batch2,-4.175556182861328,0.2695904970169067,4.185276031494141,4.953747272491455,1.9070388078689573,1.0746092796325684,1.0,0.8495286703109741,0.47826087474823,0.0,2.2192978858947754,0.0,0.0405566319823265,3.1899025440216064,0.0,0.0811153352260589,0.318823903799057,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1972294896841049,-4.175556182861328
PPFNPANBWYSGCR-UHFFFAOYSA-N,PPFNPANBWYSGCR,CCOc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1,geom_drugs,True,batch2,-5.816198825836182,0.2408320307731628,3.6137943267822266,3.743684053421021,1.3808809518814087,1.096688151359558,1.0,1.0,0.5833333134651184,1.0,1.9344477653503416,0.0,0.0,4.752566337585449,0.6021834015846252,0.0,0.8191034197807312,0.0,0.0,6.0,24.0,2.0,3.0,0.0,0.1308290362358093,-5.816198825836182
PPFVANTUCBVZTB-UHFFFAOYSA-N,PPFVANTUCBVZTB,O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1,geom_drugs,True,batch2,-6.022518634796143,0.2517807185649872,2.296654462814331,3.140948534011841,2.152669906616211,1.060931921005249,1.0,1.0,0.6666666865348816,0.0,2.3504843711853027,0.0,0.0,6.243437767028809,0.4930905997753143,0.0,0.697144627571106,0.0,0.0,6.0,21.0,4.0,1.0,0.2262857109308242,0.2185115665197372,-6.022518634796143
PPGODFBSZQYZCY-UHFFFAOYSA-N,PPGODFBSZQYZCY,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccco1,geom_drugs,True,batch2,-5.069706439971924,0.2434587776660919,1.952872395515442,2.8132987022399902,2.1931726932525635,1.0272974967956543,1.0,1.0,0.695652186870575,1.0,1.8055427074432373,0.0,0.0,5.611142635345459,0.4408054947853088,0.0,0.3624327182769775,0.0,0.0,10.0,21.0,4.0,4.0,0.0748888924717903,0.1888661533594131,-5.069706439971924
PPIYTGBVCIRTTE-UDWIEESQSA-N,PPIYTGBVCIRTTE,COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(Cl)cc2)cc1,geom_drugs,True,batch2,-5.030535697937012,0.2508873641490936,2.771578788757324,1.696662664413452,1.9393833875656128,1.0937634706497192,1.0,1.0,0.5652173757553101,0.0,2.102224111557007,0.0,0.0,4.344491004943848,0.2769667208194732,0.0,0.2273267060518264,0.0,0.0,15.0,22.0,3.0,1.0,0.0,0.4582073390483856,-5.030535697937012
PPPIWWASDORZEQ-UHFFFAOYSA-N,PPPIWWASDORZEQ,CCN(CC)CCNC(=O)CCc1n[nH]c(=O)c2ccccc12,geom_drugs,True,batch2,-5.857810974121094,0.2494435757398605,1.58829927444458,1.5766831636428833,2.687481641769409,1.0971755981445312,1.0,1.0,0.6086956262588501,1.0,1.911526799201965,0.0,0.0191565658897161,5.336803913116455,0.0795031413435936,0.1199740394949913,0.3162805140018463,0.0,0.0,6.0,24.0,4.0,2.0,0.2010000050067901,0.1717127561569214,-5.857810974121094
PPQCANWQAHTDLB-UHFFFAOYSA-N,PPQCANWQAHTDLB,Cc1ccc(-n2nc(C(=O)NN)c(C)c(C#N)c2=O)cc1Cl,geom_drugs,True,batch2,-5.980878829956055,0.2524587213993072,3.609662532806397,2.5301592350006104,0.9369444251060486,0.9534336924552916,1.0,0.8333140015602112,0.5454545617103577,1.0,1.7697124481201172,0.0,0.0,3.1696643829345703,0.6687791347503662,0.0,0.6540241241455078,0.0,0.0,5.0,15.0,3.0,0.0,0.3842857182025909,0.1393911391496658,-5.980878829956055
PPSHNPBLICUCOZ-INIZCTEOSA-N,PPSHNPBLICUCOZ,CCCN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.205715179443359,0.2517370283603668,4.175938606262207,5.216697216033936,2.283077955245972,1.1152114868164062,1.0,1.0,0.52173912525177,0.0,2.2999982833862305,0.0,0.002641006372869,6.705868244171143,0.0,0.1141011714935302,0.7669473886489868,0.0,0.0,5.0,23.0,1.0,0.0,0.0341944433748722,0.1447987705469131,-5.205715179443359
PPTIHCQMSGXQEA-UHFFFAOYSA-O,PPTIHCQMSGXQEA,COc1cc(C[NH2+]CCc2ccccc2)ccc1OCC(N)=O,geom_drugs,True,batch2,-5.960539817810059,0.2994193434715271,1.6360275745391846,2.976900339126587,2.7719838619232178,1.0881433486938477,1.0,0.9711086750030518,0.6521739363670349,2.0,1.833844780921936,0.0,0.1520360708236694,3.2642056941986084,0.6376296877861023,0.1521928459405899,1.0,0.0,0.0,6.0,19.0,5.0,4.0,0.3026666641235351,0.1876106262207031,-5.960539817810059
PPULNSMIPKYJFS-UHFFFAOYSA-N,PPULNSMIPKYJFS,C=CCNC(=O)C1CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C2N1C,geom_drugs,True,batch2,-5.29612398147583,0.3022661805152893,3.5093917846679688,2.071180582046509,1.1203502416610718,1.1016486883163452,1.0,1.0,0.5833333134651184,1.0,1.965866446495056,0.0,0.1367129981517791,3.767932176589966,0.8509385585784912,0.148193746805191,1.0,1.0,0.9985734820365906,9.0,18.0,2.0,3.0,0.0,0.162859559059143,-5.29612398147583
PPVHJHDKNGAAMB-UHFFFAOYSA-N,PPVHJHDKNGAAMB,CC(C)c1ccc(NC2CCCN(C(=O)c3ccsc3)C2)cc1,geom_drugs,True,batch2,-5.451876163482666,0.2404461801052093,3.188210964202881,1.885936498641968,1.9825763702392576,1.1241576671600342,1.0,1.0,0.5652173757553101,1.0,1.959076285362244,0.0,0.0,5.144859790802002,0.8507237434387207,0.0,0.7336685061454773,1.0,0.9912655353546144,8.0,26.0,1.0,2.0,0.0,0.1942380666732788,-5.451876163482666
PPVNFNIYYYHIRJ-UHFFFAOYSA-N,PPVNFNIYYYHIRJ,Oc1cccc(C(=S)N2CCC(Cc3ccccc3)CC2)c1,geom_drugs,True,batch2,-6.290893077850342,0.241913616657257,3.6345818042755127,3.921175241470337,1.0684159994125366,1.0574049949645996,1.0,1.0,0.5909090638160706,1.0,1.8320753574371336,0.0,0.0,7.4912028312683105,0.0696412399411201,0.0,1.0,0.0,0.0,4.0,25.0,1.0,1.0,0.0,0.1901212036609649,-6.290893077850342
PPWIFGLOSBOYQC-UHFFFAOYSA-N,PPWIFGLOSBOYQC,N/C(=N\OC(=O)c1cccc(F)c1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-4.794210910797119,0.2354294210672378,4.88658332824707,4.262941360473633,-0.0843579396605491,0.892903208732605,0.8193626403808594,0.6201061010360718,0.4545454680919647,0.0,2.2199056148529053,0.0,0.0019304804736748,6.775861740112305,0.6646312475204468,0.0472034066915512,0.3974868953227997,1.0,0.6647453308105469,6.0,11.0,3.0,2.0,0.3415714204311371,0.8925626277923584,-4.794210910797119
PPXDDSODTJMVDB-UHFFFAOYSA-N,PPXDDSODTJMVDB,CN1C(=S)SC(N(O)C(=O)Nc2cccc3ccccc23)C1(C)C,geom_drugs,True,batch2,-5.964169979095459,0.2696007788181305,3.074778318405152,3.6360538005828857,1.7072943449020386,1.1209462881088257,1.0,0.8495286703109741,0.625,0.0,2.13372015953064,0.0,0.0424889810383319,3.449213743209839,0.4659675061702728,0.0431538522243499,0.7520189881324768,0.0,0.0,6.0,18.0,5.0,2.0,0.0,0.1366317421197891,-5.964169979095459
PPXSJACRWDMLRP-UHFFFAOYSA-N,PPXSJACRWDMLRP,COC(=O)C1=C(C)N(C)C(=S)NC1c1cc(OC)ccc1OC,geom_drugs,True,batch2,-3.767204999923706,0.226879671216011,4.641990184783936,3.707599878311157,1.9570271968841555,1.073089599609375,0.8533965945243835,0.6241747736930847,0.4347825944423675,0.0,2.1743428707122803,0.0,0.0269932094961404,1.829266667366028,0.5856598615646362,0.0431772135198116,0.260366678237915,0.0,0.0,8.0,13.0,4.0,4.0,0.0003333333297632,1.0,-3.767204999923706
PPYHEDHGZOLTTA-UHFFFAOYSA-N,PPYHEDHGZOLTTA,Cc1ccc(NC(=S)NC2CCCCC2)cc1S(=O)(=O)N(C)C,geom_drugs,True,batch2,-4.050043106079102,0.2401904314756393,4.283802032470703,4.998474597930908,2.4693851470947266,1.1595125198364258,1.0,0.949233889579773,0.5652173757553101,1.0,1.869901180267334,0.0,0.0,1.775333046913147,0.3707215785980224,0.0,1.0,0.0,0.0,6.0,20.0,3.0,1.0,0.0143999997526407,0.1904857158660888,-4.050043106079102
PPYOTVUPXFKOLY-UHFFFAOYSA-N,PPYOTVUPXFKOLY,O=C1C(Cl)=C(Nc2ccccc2O)C(=O)N1c1ccccc1,geom_drugs,True,batch2,-8.291302680969238,0.2486203014850616,1.6197885274887085,2.815943956375122,2.9245710372924805,0.9268530607223512,1.0,1.0,0.7727272510528564,2.0,1.6964657306671145,0.0,0.0,6.158217430114746,0.0,0.0,0.3655929863452911,0.0,0.0,3.0,18.0,4.0,1.0,0.1285333335399627,0.2164531946182251,-8.291302680969238
PPYRAKLBPWFDLU-UHFFFAOYSA-N,PPYRAKLBPWFDLU,COC(=O)c1c(N2C(=O)Nc3ccccc3N2O)sc(C)c1C,geom_drugs,True,batch2,-5.574972152709961,0.2246441692113876,4.680883884429932,5.227375984191895,1.5596174001693726,0.9963583946228028,0.9682974219322203,0.6201061010360718,0.52173912525177,3.0,1.5321015119552612,0.0,0.0143920462578535,5.346914291381836,0.4092358350753784,0.0455579832196235,1.0,0.0,0.0,5.0,11.0,5.0,2.0,0.2632142901420593,0.1385929584503173,-5.574972152709961
PPYWMUJUBCIVKS-LGMDPLHJSA-N,PPYWMUJUBCIVKS,CN1/C(=C\C(=S)Nc2ccccc2)C(C)(C)c2ccccc21,geom_drugs,True,batch2,-6.133048057556152,0.2522690594196319,1.8389571905136108,2.874863624572754,2.835577964782715,1.0489462614059448,1.0,1.0,0.7272727489471436,0.0,2.199394464492798,0.0,0.0,4.6831464767456055,0.0,0.0,1.0,0.0,0.0,13.0,27.0,2.0,2.0,0.0,0.2422683089971542,-6.133048057556152
PQAVHWXDEXXRKK-UHFFFAOYSA-N,PQAVHWXDEXXRKK,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccc(Br)cc1,geom_drugs,True,batch2,-5.008870124816895,0.2451377213001251,3.8200933933258057,4.613182067871094,3.3393423557281494,1.0069104433059692,1.0,0.7457547783851624,0.5652173757553101,1.0,1.868159532546997,0.0,0.0002009887102758,7.56481409072876,0.0,0.047065544873476,0.3419741988182068,0.0,0.0,4.0,14.0,5.0,1.0,0.5692856907844543,0.2134672105312347,-5.008870124816895
PQCBOAUDHMHJNI-UHFFFAOYSA-N,PQCBOAUDHMHJNI,COc1ccc(COCC(O)CN2CCC(C(N)=O)CC2)cc1,geom_drugs,True,batch2,-6.102917671203613,0.2517178058624267,2.2199547290802,2.8689634799957275,3.136515140533448,1.111971378326416,1.0,1.0,0.6086956262588501,1.0,1.7420185804367063,0.0,0.0247269067913293,4.874797344207764,0.275975614786148,0.0997109860181808,0.6156917214393616,0.0,0.0,4.0,21.0,4.0,4.0,0.277999997138977,0.2470901310443878,-6.102917671203613
PQDIRPOQPUNFOI-UHFFFAOYSA-N,PQDIRPOQPUNFOI,CCOC(=O)Cc1cnc(NC(=O)CSc2nc(N)cc(N)n2)s1,geom_drugs,True,batch2,-5.438251495361328,0.2479764372110366,2.7013485431671143,2.257230997085572,2.5970239639282227,1.0875699520111084,0.9983827471733092,0.59416264295578,0.5416666865348816,2.0,1.7816169261932373,0.0,0.0385890528559684,3.738065481185913,0.0,0.0414856374263763,0.5973696708679199,1.0,0.3655407130718231,5.0,10.0,5.0,3.0,0.7973148226737976,0.2322483956813812,-5.438251495361328
PQDXZFSCGCGOFN-UHFFFAOYSA-N,PQDXZFSCGCGOFN,CC(C)(C)C1CCc2c(sc3nc(SCC(=O)O)nc(N)c23)C1,geom_drugs,True,batch2,-5.07648229598999,0.2407030910253524,4.645464897155762,4.928184986114502,1.0074878931045532,1.1042580604553225,1.0,1.0,0.52173912525177,1.0,1.8570398092269893,0.0,0.0,7.556937217712402,0.2631097137928009,0.0,0.7365371584892273,0.0,0.0,9.0,26.0,0.0,0.0,0.0,0.1620254814624786,-5.07648229598999
PQDZDZXLHZWHPH-UHFFFAOYSA-N,PQDZDZXLHZWHPH,CCc1cc(CN2CCOCC2)c(NC(=O)c2ccccc2)s1,geom_drugs,True,batch2,-4.674026966094971,0.2390697747468948,4.423316478729248,5.31484842300415,2.46718978881836,1.09568452835083,0.9928765296936036,0.8754721879959106,0.4347825944423675,1.0,1.862958312034607,0.0,0.0,7.295349597930908,0.1123378127813339,0.0,0.7648621797561646,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1140318736433982,-4.674026966094971
PQEPVQJRYDRCKI-UHFFFAOYSA-N,PQEPVQJRYDRCKI,O=C(c1ccc2c(c1)OCO2)C1CCCN(CC2CCCCC2)C1,geom_drugs,True,batch2,-5.807661533355713,0.2963334321975708,1.1422733068466189,2.452301263809204,3.086053371429444,1.1410752534866333,1.0,1.0,0.625,0.0,2.3187177181243896,0.0,0.1022988855838775,3.126972198486328,0.5673701763153076,0.1024353727698326,1.0,0.0,0.0,3.0,26.0,2.0,3.0,0.0,0.1464846581220626,-5.807661533355713
PQFFTNWUDRLYRF-PKNBQFBNSA-N,PQFFTNWUDRLYRF,CCOC(=O)C1CCN(/C=C2\C(=O)NC(=S)N(CC)C2=O)CC1,geom_drugs,True,batch2,-6.524536609649658,0.2567940056324005,1.335073947906494,1.9699536561965945,3.380763053894043,1.079225778579712,1.0,1.0,0.739130437374115,0.0,2.138563394546509,0.0,0.0123975789174437,5.465999126434326,0.4196960031986236,0.0447543784976005,0.2035896778106689,0.0,0.0,7.0,21.0,5.0,1.0,0.2255952358245849,0.2269303202629089,-6.524536609649658
PQFQEJOMXRPARS-UHFFFAOYSA-N,PQFQEJOMXRPARS,COc1cccc(CNC(=O)C2CCCN(c3cnccn3)C2)c1,geom_drugs,True,batch2,-5.140135765075684,0.2225548177957534,5.086792945861816,3.5980217456817627,1.530092477798462,1.097261667251587,0.9669330716133118,0.8235852122306824,0.4166666567325592,2.0,1.8900526762008667,0.0,0.0,4.519806861877441,0.8205769062042236,0.0,0.5979861617088318,1.0,0.5194172263145447,14.0,17.0,2.0,3.0,0.040833331644535,0.1666178405284881,-5.140135765075684
PQFYRVWGPJEZFF-UHFFFAOYSA-N,PQFYRVWGPJEZFF,CC1CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1,geom_drugs,True,batch2,-4.843787670135498,0.266143262386322,3.564176559448242,4.037642478942871,1.4182523488998413,1.0926451683044434,1.0,1.0,0.52173912525177,1.0,1.958215594291687,0.0,0.0560752786695957,2.469381093978882,0.0,0.1281617581844329,0.922699511051178,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.228266179561615,-4.843787670135498
PQIOIMOIVPLXEB-UHFFFAOYSA-O,PQIOIMOIVPLXEB,O=C(c1ccco1)N1CC[NH+](CCOc2ccc(F)cc2)CC1,geom_drugs,True,batch2,-5.855735301971436,0.3084261119365692,3.3845090866088867,3.307457208633423,3.298729181289673,1.0336344242095947,1.0,1.0,0.6086956262588501,0.0,2.3711304664611816,0.0,0.1230271905660629,3.0080063343048096,0.8296563029289246,0.1241661757230758,0.7483797073364258,0.0,0.0,8.0,22.0,4.0,3.0,0.0,0.135199636220932,-5.855735301971436
PQISBQDPSTULBA-UHFFFAOYSA-N,PQISBQDPSTULBA,Cc1occc1-c1nnc(SCC(=O)N(C)CCC#N)n1N,geom_drugs,True,batch2,-6.539289474487305,0.2353451251983642,0.8220380544662476,2.1893415451049805,2.9324636459350586,1.0037275552749634,1.0,0.6979365348815918,0.6363636255264282,2.0,1.722772240638733,0.0,0.0,1.788771629333496,0.6057903170585632,0.0,0.7484338283538818,0.0,0.0,8.0,14.0,6.0,2.0,0.6746249794960022,0.1955809593200683,-6.539289474487305
PQIWIPXHWKNYKE-LICLKQGHSA-N,PQIWIPXHWKNYKE,C/C(=N\Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(O)cc1,geom_drugs,True,batch2,-5.506027698516846,0.2592251300811767,3.8244807720184326,2.7909767627716064,2.2939987182617188,0.924645185470581,1.0,0.7716982960700989,0.5,1.0,1.967612266540528,0.0,0.0,5.288344383239746,0.8257272839546204,0.0,0.6863089799880981,0.0,0.0,9.0,14.0,3.0,1.0,0.3682142794132232,0.2359352111816406,-5.506027698516846
PQJMIASCHOHKBU-UHFFFAOYSA-O,PQJMIASCHOHKBU,COc1ccc(CN2CC[NH+](Cc3ccccc3OC)CC2)cc1,geom_drugs,True,batch2,-5.025519371032715,0.2554545700550079,2.4903464317321777,3.379491806030273,3.219118118286133,1.15825092792511,1.0,1.0,0.5833333134651184,0.0,2.2710676193237305,0.0,0.0116846328601241,5.574186325073242,0.1079413071274757,0.0956419706344604,0.4508670270442962,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.0827652364969253,-5.025519371032715
PQJPHELBDBOEIA-UHFFFAOYSA-N,PQJPHELBDBOEIA,CCN1C(=O)CC(N2CCN(CC(=O)NC(C)C)CC2)C1=O,geom_drugs,True,batch2,-6.758495330810547,0.2754916250705719,2.688866138458252,3.12267804145813,1.7986276149749756,1.0742652416229248,1.0,1.0,0.6818181872367859,1.0,1.8609263896942136,0.0,0.0758708193898201,4.074176788330078,0.4953638017177582,0.09184280782938,1.0,0.0,0.0,9.0,26.0,5.0,2.0,0.1542857140302658,0.1264074146747589,-6.758495330810547
PQLKLZBORRMNKP-UHFFFAOYSA-N,PQLKLZBORRMNKP,CN1CCN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC1,geom_drugs,True,batch2,-7.408323287963867,0.2508463859558105,2.4878525733947754,2.613698005676269,3.291577339172364,1.04725444316864,1.0,0.949233889579773,0.7083333134651184,2.0,1.6837838888168335,0.0,0.0411101207137107,2.584002017974853,0.0,0.0904018655419349,1.0,0.0,0.0,7.0,20.0,8.0,5.0,0.8878666758537292,0.1567839235067367,-7.408323287963867
PQODLJDZJMJONR-UHFFFAOYSA-N,PQODLJDZJMJONR,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(F)cc1F,geom_drugs,True,batch2,-3.366790533065796,0.2583884000778198,4.119622230529785,4.103436470031738,0.8754818439483643,0.9777777791023254,1.0,0.7976417541503906,0.52173912525177,0.0,2.3417623043060303,0.0,0.0,3.263465166091919,0.0,0.0,0.7598854899406433,0.0,0.0,6.0,15.0,4.0,1.0,0.2141111046075821,0.079235553741455,-3.366790533065796
PQOIANZRFSDJSS-UHFFFAOYSA-N,PQOIANZRFSDJSS,COc1ccc(CNC(=S)NCc2ccc(Cl)cc2)cc1OC,geom_drugs,True,batch2,-5.808125972747803,0.2406985908746719,1.222145676612854,2.90031099319458,2.4361374378204346,1.104544758796692,1.0,1.0,0.739130437374115,1.0,2.001554489135742,0.0,0.0,3.308967351913452,0.0,0.0,0.6565784811973572,0.0,0.0,4.0,19.0,4.0,3.0,0.0,0.1764968782663345,-5.808125972747803
PQQYSVDAJVEREZ-UHFFFAOYSA-N,PQQYSVDAJVEREZ,Cc1csc(CN(C)C(=O)C2CCC(=O)N(CCN(C)C)C2)n1,geom_drugs,True,batch2,-5.498633861541748,0.24422687292099,1.857138395309448,2.1717331409454346,2.65950083732605,1.1473548412322998,1.0,1.0,0.695652186870575,1.0,2.045719146728516,0.0,0.0088223656639456,5.897584438323975,0.1899210065603256,0.1088180914521217,0.2981800734996795,0.0,0.0,11.0,22.0,4.0,3.0,0.0,0.1331161707639694,-5.498633861541748
PQSJWVGENCUNJD-UHFFFAOYSA-N,PQSJWVGENCUNJD,CN1CCCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1,geom_drugs,True,batch2,-5.317285060882568,0.276699811220169,0.1860452741384506,1.8963289260864256,3.386265516281128,1.054308295249939,1.0,1.0,0.6666666865348816,0.0,2.3185715675354004,0.0,0.0548050925135612,3.38888955116272,0.0,0.0552961304783821,0.5172684192657471,1.0,0.2858917117118835,11.0,20.0,4.0,3.0,0.0,0.0852009728550911,-5.317285060882568
PQTWBPWWGMFWCZ-UHFFFAOYSA-O,PQTWBPWWGMFWCZ,O=C(c1cccc(F)c1)N1CCC([NH+]2CCCCCC2)CC1,geom_drugs,True,batch2,-6.7043137550354,0.2480220794677734,1.9856204986572263,3.116779565811157,3.199582576751709,1.0662939548492432,1.0,1.0,0.6818181872367859,1.0,2.000643730163574,0.0,0.0142835900187492,5.525116920471191,0.0,0.1103658676147461,0.7529647946357727,0.0,0.0,10.0,26.0,2.0,1.0,0.0,0.1747297942638397,-6.7043137550354
PQUKIXAKDBOLFX-UHFFFAOYSA-N,PQUKIXAKDBOLFX,CN1CCN(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)CC1,geom_drugs,True,batch2,-4.585086345672607,0.2660024464130401,3.5082592964172363,2.733926296234131,1.4180141687393188,1.0787956714630127,1.0,0.8535974025726318,0.4583333432674408,1.0,1.807892084121704,0.0,0.0550581626594066,4.141791343688965,0.0,0.1374527215957641,0.4616909027099609,0.0,0.0,6.0,20.0,4.0,2.0,0.1637142896652221,0.0866261422634124,-4.585086345672607
PQUPNCWNSVVOQA-UHFFFAOYSA-O,PQUPNCWNSVVOQA,O=C(CN1C2=NCCC[NH+]2c2ccccc21)c1ccc(Br)s1,geom_drugs,True,batch2,-5.235257148742676,0.2456397712230682,3.7970387935638414,4.513431549072266,1.9085482358932493,1.0123584270477295,1.0,0.8227894902229309,0.5454545617103577,1.0,2.021423578262329,0.0,0.002375763375312,6.260258674621582,0.1733402907848358,0.0493906810879707,0.6336382627487183,0.0,0.0,3.0,14.0,2.0,0.0,0.0,0.1445393413305282,-5.235257148742676
PQXDANXVAMTBSF-UHFFFAOYSA-N,PQXDANXVAMTBSF,Cc1cccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)c1C,geom_drugs,True,batch2,-6.163429260253906,0.2507358491420746,1.2726479768753052,1.6600879430770874,3.345630168914795,1.102222204208374,1.0,1.0,0.7727272510528564,0.0,2.2062911987304688,0.0,0.0,1.995045185089112,0.4856482744216919,0.0,0.8447064757347107,1.0,0.4139002859592438,9.0,27.0,4.0,2.0,0.0,0.2493527084589004,-6.163429260253906
PQZUAEJOVNQYGQ-UHFFFAOYSA-N,PQZUAEJOVNQYGQ,CCOc1nc(NCCO)nc(NCCC2=CCCCC2)n1,geom_drugs,True,batch2,-5.116788864135742,0.2323877513408661,3.11377501487732,4.2850260734558105,2.7824947834014893,1.061476707458496,1.0,1.0,0.5454545617103577,2.0,1.971394419670105,0.0,0.0013928792905062,6.56386137008667,0.056612841784954,0.047153640538454,0.4199388027191162,0.0,0.0,7.0,22.0,3.0,2.0,0.2299285680055618,0.1471350342035293,-5.116788864135742
PRCIMBVAYNNLIB-CPNJWEJPSA-N,PRCIMBVAYNNLIB,C=C(C)CNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1,geom_drugs,True,batch2,-4.204662799835205,0.2526267766952514,0.5934358835220337,1.465245485305786,2.984728574752808,1.0415483713150024,1.0,1.0,0.6363636255264282,0.0,2.2876546382904053,0.0,0.0,2.8086440563201904,0.697903037071228,0.0,0.7951237559318542,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.4788516461849212,-4.204662799835205
PRCKJEVXOWIEPF-UHFFFAOYSA-N,PRCKJEVXOWIEPF,O=C(NC(=S)NC1CCS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-5.276446342468262,0.25979945063591,1.1102087497711182,2.839038133621216,2.6726975440979004,0.9684014320373536,1.0,0.86733478307724,0.6363636255264282,0.0,2.131939649581909,0.0,0.0,3.655005216598511,0.5350064039230347,0.0,0.7531507015228271,0.0,0.0,2.0,15.0,3.0,2.0,0.3650625050067901,0.1089386120438575,-5.276446342468262
PRDJXTKRRPZPCN-UHFFFAOYSA-N,PRDJXTKRRPZPCN,CCN(CC1COc2ccccc2O1)C(=S)NCCCN(C)C,geom_drugs,True,batch2,-4.922615051269531,0.2988006174564361,2.746795415878296,3.786002159118652,2.5452873706817627,1.163268804550171,1.0,1.0,0.6086956262588501,0.0,2.163067102432251,0.0,0.1080604568123817,4.244554996490479,0.676089882850647,0.1419485360383987,0.4303818941116333,0.0,0.0,9.0,25.0,4.0,3.0,0.0,0.1540117710828781,-4.922615051269531
PRDQETVZSGJCKK-UHFFFAOYSA-N,PRDQETVZSGJCKK,Cc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)cc1C,geom_drugs,True,batch2,-6.357502937316895,0.2617231607437134,2.01736068725586,1.4835288524627686,1.9636211395263672,1.066064476966858,1.0,1.0,0.739130437374115,0.0,2.3238227367401123,0.0,0.0224913135170936,1.5910874605178833,0.5010592341423035,0.042960412800312,0.8109735250473022,1.0,0.2512517273426056,5.0,25.0,5.0,1.0,0.1148333325982093,0.1524560749530792,-6.357502937316895
PREAXUKGCQUJBJ-UHFFFAOYSA-O,PREAXUKGCQUJBJ,Brc1ccc(OCc2ccccc2)c(C[NH2+]CC2CCCO2)c1,geom_drugs,True,batch2,-5.076479434967041,0.2437764704227447,3.50643539428711,4.400942802429199,2.887714147567749,1.1245591640472412,1.0,1.0,0.6086956262588501,1.0,2.037118911743164,0.0,0.0074098771438002,6.225615501403809,0.0,0.1461375057697296,0.7266687154769897,0.0,0.0,4.0,22.0,1.0,2.0,0.0,0.1600977033376693,-5.076479434967041
PRHATROIFVWIAH-UHFFFAOYSA-O,PRHATROIFVWIAH,CCOC(=O)C1CC[NH+](CCC(=O)Nc2cccc(C)c2)CC1,geom_drugs,True,batch2,-5.210330009460449,0.2652590572834015,4.650166988372803,5.195127010345459,3.2968413829803467,1.1243871450424194,1.0,0.953302562236786,0.47826087474823,2.0,1.8911763429641724,0.0,0.0773672759532928,3.2831733226776123,0.4378847777843475,0.0775011926889419,1.0,0.0,0.0,4.0,22.0,3.0,3.0,0.0,0.2820443212985992,-5.210330009460449
PRHPUPZVWXCHHI-UHFFFAOYSA-N,PRHPUPZVWXCHHI,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1,geom_drugs,True,batch2,-4.446331977844238,0.2110142856836319,4.110934734344482,4.590826988220215,1.340552568435669,1.1410466432571411,0.9100747108459472,0.649322509765625,0.4583333432674408,2.0,1.9676545858383176,0.0,0.0071032531559467,6.183570861816406,0.237127736210823,0.1315154135227203,1.0,0.0,0.0,3.0,11.0,4.0,3.0,0.0,0.1554244309663772,-4.446331977844238
PRHUPQFGFQHUJY-UHFFFAOYSA-N,PRHUPQFGFQHUJY,COCc1[nH]nc2c1C(c1ccc(OC)cc1)C(C#N)=C(N)O2,geom_drugs,True,batch2,-3.939147710800171,0.2016532719135284,4.630556583404541,5.451438903808594,2.0614490509033203,0.9908817410469056,0.7797887325286865,0.7238799929618835,0.3478260934352875,0.0,2.283254861831665,0.0,0.0,7.685078620910644,0.0,0.0,0.8106717467308044,0.0,0.0,3.0,15.0,1.0,1.0,0.1099523827433586,0.5342742800712585,-3.939147710800171
PRIDGCFOJJHHCP-UHFFFAOYSA-O,PRIDGCFOJJHHCP,CC1CCC([NH+]2CCN(C(=O)c3ccccc3F)CC2)CC1,geom_drugs,True,batch2,-7.476354122161865,0.3039330244064331,2.266784906387329,1.5674128532409668,2.67538857460022,1.0702508687973022,1.0,1.0,0.6818181872367859,0.0,2.2586889266967773,0.0,0.1165880188345909,3.82126522064209,0.5120557546615601,0.1283985525369644,0.4183986485004425,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.1266175806522369,-7.476354122161865
PRIZAWVZOZNDTR-UHFFFAOYSA-N,PRIZAWVZOZNDTR,O=C(Nc1ccccc1N1CCOCC1)c1cccnc1Cl,geom_drugs,True,batch2,-5.093425750732422,0.2408319413661956,3.7770800590515137,4.437712669372559,1.6690406799316406,0.9857204556465148,0.9740044474601746,0.7076653242111206,0.5454545617103577,1.0,1.955882787704468,0.0,0.0,3.9333126544952393,0.2680197358131408,0.0,0.5726285576820374,0.0,0.0,3.0,12.0,4.0,2.0,0.0,0.1729985028505325,-5.093425750732422
PRKUXXGENAEQDX-UHFFFAOYSA-N,PRKUXXGENAEQDX,Oc1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1,geom_drugs,True,batch2,-5.664554119110107,0.2528777122497558,1.7946429252624512,2.085425615310669,2.725064516067505,1.036874532699585,1.0,1.0,0.7272727489471436,0.0,2.499267816543579,0.0,0.0,8.088290214538574,0.3317810297012329,0.0,0.3952025473117828,0.0,0.0,10.0,25.0,2.0,3.0,0.0,0.2777664959430694,-5.664554119110107
PRLQMJJWUYWCRM-UHFFFAOYSA-N,PRLQMJJWUYWCRM,CSc1cccc(NC(=S)N2CCC(N(C)C(C)C)CC2)c1,geom_drugs,True,batch2,-6.092705726623535,0.3025276660919189,1.7705050706863403,2.577612400054932,3.148742198944092,1.164272427558899,1.0,1.0,0.6363636255264282,0.0,2.100898504257202,0.0,0.116352379322052,3.186551332473755,0.5629212856292725,0.1163576394319534,0.3694029450416565,0.0,0.0,15.0,24.0,3.0,3.0,0.0,0.2792618870735168,-6.092705726623535
PRMCSCZPRQSPGJ-UHFFFAOYSA-N,PRMCSCZPRQSPGJ,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccc(F)cc1,geom_drugs,True,batch2,-5.221173286437988,0.2483105808496475,3.9041152000427246,3.9906105995178223,1.2788864374160769,0.9855197072029114,1.0,0.8961308598518372,0.5454545617103577,1.0,2.023033380508423,0.0,0.0021210794802755,6.685446262359619,0.4076970517635345,0.0442125648260116,0.238125205039978,0.0,0.0,3.0,17.0,2.0,3.0,0.0592777766287326,0.3698423206806183,-5.221173286437988
PRMOGLAGGQDDNK-UHFFFAOYSA-N,PRMOGLAGGQDDNK,CCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch2,-6.570201396942139,0.2609909474849701,2.0211668014526367,1.6081761121749878,2.683887720108032,1.0078853368759155,1.0,1.0,0.7727272510528564,1.0,2.092634439468384,0.0,0.0356266200542449,2.3906173706054688,0.2392455488443374,0.0839326977729797,1.0,0.0,0.0,11.0,30.0,5.0,3.0,0.1995833367109298,0.1602600812911987,-6.570201396942139
PRNZEVLFVWJHQZ-UHFFFAOYSA-N,PRNZEVLFVWJHQZ,CC(C)Oc1ccc(CNCC2(O)CCOC(C)(C)C2)cc1,geom_drugs,True,batch2,-6.397690773010254,0.2458168119192123,3.230355024337769,4.273119449615479,2.9691410064697266,1.1190824508666992,1.0,1.0,0.5454545617103577,1.0,1.903828501701355,0.0,0.0118109649047255,5.796743392944336,0.1182117015123367,0.1274780929088592,0.1328161507844925,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.1598152220249176,-6.397690773010254
PRQBRKQUPBQXIS-UHFFFAOYSA-N,PRQBRKQUPBQXIS,CCCCN(C)Cc1c(C)[nH]c2ccc(OCC)cc2c1=O,geom_drugs,True,batch2,-5.697934627532959,0.3002859652042389,0.714714527130127,1.4982564449310305,3.2967464923858643,1.087197184562683,1.0,1.0,0.7727272510528564,0.0,2.1343255043029785,0.0,0.1094712540507316,2.712886333465576,0.7426109910011292,0.1161615550518035,1.0,0.0,0.0,5.0,29.0,3.0,3.0,0.0,0.1713536381721496,-5.697934627532959
PRROOBQCFPNXIZ-UHFFFAOYSA-N,PRROOBQCFPNXIZ,CC1CN(c2nnc(NC(=O)c3ccccc3)s2)CC(C)O1,geom_drugs,True,batch2,-4.9842848777771,0.255179613828659,0.7029313445091248,1.9805928468704224,3.012251377105713,1.005476713180542,1.0,0.7198113203048706,0.6363636255264282,0.0,2.310797929763794,0.0,0.0,3.962731122970581,0.3685737550258636,0.0,0.8176664113998413,0.0,0.0,3.0,13.0,5.0,2.0,0.1020833328366279,0.1499568819999694,-4.9842848777771
PRRXUXHKGRMPDN-UHFFFAOYSA-N,PRRXUXHKGRMPDN,Nc1ccccc1OCCOCCOCCOc1ccccc1N,geom_drugs,True,batch2,-3.834174394607544,0.2403940558433532,0.8034490346908569,1.246894359588623,3.298185348510742,1.1294623613357544,1.0,1.0,0.5416666865348816,1.0,2.0578083992004395,0.0,0.0,5.593693733215332,0.0,0.0,0.3388154208660126,0.0,0.0,9.0,23.0,4.0,6.0,0.3217777907848358,0.1998601555824279,-3.834174394607544
PRTMXUMLGYLWPX-UHFFFAOYSA-N,PRTMXUMLGYLWPX,Cc1ccccc1C(=O)NNC(=S)NC(=O)c1ccccc1,geom_drugs,True,batch2,-5.079220294952393,0.2373597174882888,3.3701107501983643,4.343997955322266,2.503506898880005,0.9854910373687744,1.0,0.8454599976539612,0.5909090638160706,2.0,1.982298254966736,0.0,0.0,3.5360047817230225,0.0,0.0,0.3076832890510559,0.0,0.0,8.0,16.0,4.0,1.0,0.1363999992609024,0.1647064238786697,-5.079220294952393
PRTVZBSXVPCHNJ-UHFFFAOYSA-N,PRTVZBSXVPCHNJ,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccccc1Br,geom_drugs,True,batch2,-4.709405899047852,0.2403964549303054,3.2546656131744385,4.550647735595703,2.613811492919922,1.129204273223877,1.0,0.7968460321426392,0.5416666865348816,1.0,1.7793419361114502,0.0,0.0,2.893519639968872,0.0,0.0,0.4359427392482757,0.0,0.0,4.0,13.0,3.0,0.0,0.0,0.4441072940826416,-4.709405899047852
PRXHANOJNVGVGC-UHFFFAOYSA-N,PRXHANOJNVGVGC,CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1,geom_drugs,True,batch2,-3.9239234924316406,0.2523162364959717,3.383144855499268,4.353853225708008,2.941636085510254,1.0479140281677246,1.0,0.8973469734191895,0.5454545617103577,0.0,2.1394217014312744,0.0,0.0,4.805391788482666,0.260672390460968,0.0,0.5912121534347534,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.246410384774208,-3.9239234924316406
PRZSZMKRCIACBY-UHFFFAOYSA-N,PRZSZMKRCIACBY,CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccon2)CC1,geom_drugs,True,batch2,-3.479912519454956,0.2472571283578872,4.015012741088867,5.22003173828125,2.196784734725952,1.1293189525604248,1.0,1.0,0.5,1.0,2.08298659324646,0.0,0.0152483033016324,5.219366073608398,0.2101554274559021,0.0845273733139038,0.4263814687728882,0.0,0.0,6.0,24.0,0.0,1.0,0.0,0.1389217376708984,-3.479912519454956
PSAZXDUYLKEHQA-NDENLUEZSA-N,PSAZXDUYLKEHQA,C/C(CCC1CC(C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1,geom_drugs,True,batch2,-5.369565963745117,0.243012323975563,3.773066997528076,2.2696073055267334,0.6729483008384705,1.1224372386932373,1.0,0.8195165395736694,0.5,1.0,1.977664589881897,0.0,0.005662081297487,6.059866905212402,0.992573857307434,0.0437504313886165,0.7978217601776123,0.0,0.0,8.0,14.0,2.0,1.0,0.0238666664808988,0.1331949830055236,-5.369565963745117
PSCXELSJQDUZAO-UHFFFAOYSA-N,PSCXELSJQDUZAO,Cc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1,geom_drugs,True,batch2,-6.355210304260254,0.2765124142169952,3.52872371673584,1.996134877204895,1.4255833625793457,1.1507383584976196,1.0,1.0,0.5416666865348816,1.0,1.7287379503250122,0.0,0.0806132480502128,2.701632022857666,0.8408717513084412,0.0857774093747139,1.0,0.0,0.0,15.0,24.0,2.0,4.0,0.0,0.245753988623619,-6.355210304260254
PSDQNQNJLHZTHK-UHFFFAOYSA-N,PSDQNQNJLHZTHK,O=C1OC(NC(=O)c2ccccc2)C(N2CCOCC2)=C1Cl,geom_drugs,True,batch2,-5.0182061195373535,0.2503747045993805,3.748390436172485,4.344871520996094,1.5884307622909546,0.9701792001724244,1.0,0.8195165395736694,0.5454545617103577,1.0,1.979531526565552,0.0,0.0019045829540118,6.379837512969971,0.2607071995735168,0.0477153062820434,0.3221364617347717,0.0,0.0,5.0,14.0,3.0,2.0,0.0655833333730697,0.1666002422571182,-5.0182061195373535
PSIVBTHRRPRTQV-UHFFFAOYSA-N,PSIVBTHRRPRTQV,CC(c1ccccc1)N1CNc2c(c(=O)n(C)c(=O)n2C)C1,geom_drugs,True,batch2,-6.537973880767822,0.2491120398044586,3.2754805088043213,4.551515102386475,2.594482660293579,0.9928601980209352,1.0,1.0,0.5909090638160706,1.0,1.7803090810775757,0.0,0.0058513013646006,5.935782909393311,0.0,0.0760156065225601,0.8189983367919922,0.0,0.0,7.0,23.0,2.0,2.0,0.0,0.1817625313997268,-6.537973880767822
PSNXKGWYODJQCA-UHFFFAOYSA-N,PSNXKGWYODJQCA,Cc1cc(N)n(-c2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])n1,geom_drugs,True,batch2,-6.406720161437988,0.2422304153442382,3.352729082107544,3.905451059341431,1.6642417907714844,1.0498064756393433,1.0,1.0,0.5833333134651184,1.0,1.9001063108444207,0.0,0.0,4.9010090827941895,0.2612738907337188,0.0,1.0,0.0,0.0,8.0,21.0,3.0,1.0,0.3575555682182312,0.2233591228723526,-6.406720161437988
PSRYBZDEEXBKMI-UHFFFAOYSA-N,PSRYBZDEEXBKMI,COc1cccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,geom_drugs,True,batch2,-4.432402610778809,0.2926580607891083,4.2842206954956055,4.896003723144531,1.415834665298462,0.8636845946311951,1.0,0.8961308598518372,0.5454545617103577,0.0,2.189622640609741,0.0,0.0,5.764919757843018,0.5015885233879089,0.0,0.4046658277511596,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.1511942446231842,-4.432402610778809
PSTIOJFSAOTWCU-UHFFFAOYSA-N,PSTIOJFSAOTWCU,OCCC1CN(Cc2ccc3nsnc3c2)CCN1C1CCCC1,geom_drugs,True,batch2,-6.0791096687316895,0.2505368292331695,3.5859720706939697,3.1526498794555664,2.9070305824279785,1.1651326417922974,1.0,0.8973469734191895,0.5416666865348816,1.0,1.798312783241272,0.0,0.0230474416166543,5.0879387855529785,0.2246094495058059,0.112368106842041,0.676264762878418,0.0,0.0,7.0,17.0,3.0,2.0,0.0,0.1314620226621627,-6.0791096687316895
PSVISFOBXPVRLK-UHFFFAOYSA-N,PSVISFOBXPVRLK,Cc1cc(NC(=O)CN2CCN(c3ccccn3)CC2)ccc1Br,geom_drugs,True,batch2,-6.095982551574707,0.2814130783081054,3.9463841915130615,4.135373592376709,2.745671033859253,1.1365448236465454,1.0,1.0,0.5416666865348816,1.0,1.954472541809082,0.0,0.091288611292839,3.702908992767334,0.322960764169693,0.0972471237182617,0.4982765316963196,0.0,0.0,7.0,23.0,3.0,3.0,0.0,0.1601060032844543,-6.095982551574707
PSVVXFCWXIVLTM-UHFFFAOYSA-N,PSVVXFCWXIVLTM,O=C(CN1CCc2ccccc21)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch2,-6.483577251434326,0.2549266517162323,3.405071496963501,4.456549644470215,1.8323194980621336,0.941734790802002,1.0,0.9970521926879884,0.5909090638160706,1.0,1.833592176437378,0.0,0.0,4.519743919372559,0.1752244383096695,0.0,0.5002985596656799,0.0,0.0,7.0,19.0,3.0,0.0,0.0,0.1261117756366729,-6.483577251434326
PSVZCRAAAHBJED-UHFFFAOYSA-N,PSVZCRAAAHBJED,CC(C)CN1CCN(Cc2cccc3nccnc23)CC1CCO,geom_drugs,True,batch2,-5.2836432456970215,0.2464982271194458,1.806019902229309,3.297779321670532,2.526975631713867,1.1715269088745115,1.0,1.0,0.75,2.0,1.8791590929031368,0.0,0.036349844187498,4.565049648284912,0.0,0.1158361956477165,0.441861093044281,0.0,0.0,5.0,24.0,4.0,1.0,0.0,0.119481585919857,-5.2836432456970215
PTDHMHUEFRGOAU-UHFFFAOYSA-O,PTDHMHUEFRGOAU,O=C(CN1CC[NH+](c2ncccn2)CC1)NCCC1=CCCCC1,geom_drugs,True,batch2,-6.256927967071533,0.2817007899284363,3.268409252166748,4.346857070922852,2.4475576877593994,1.1634695529937744,1.0,1.0,0.5416666865348816,1.0,1.7947986125946045,0.0,0.0922850221395492,4.326927661895752,0.3549432456493377,0.126769870519638,0.56938236951828,0.0,0.0,4.0,22.0,4.0,1.0,0.0284444447606802,0.1973006427288055,-6.256927967071533
PTERKYMSIYGEGY-UHFFFAOYSA-N,PTERKYMSIYGEGY,CC(CCc1ccccc1)NC(=O)CN1CCc2ccccc2C1,geom_drugs,True,batch2,-5.290451049804688,0.2315704226493835,4.168932914733887,4.667807102203369,3.2657363414764404,1.1576488018035889,1.0,1.0,0.4583333432674408,2.0,1.8119245767593384,0.0,0.0030466073658317,6.580531120300293,0.0,0.1060778871178627,0.9365558624267578,0.0,0.0,3.0,23.0,1.0,0.0,0.0,0.174848198890686,-5.290451049804688
PTGXAUBQBSGPKF-UHFFFAOYSA-O,PTGXAUBQBSGPKF,CC(CCc1ccccc1)[NH2+]C(C)C(O)c1ccc(O)cc1,geom_drugs,True,batch2,-6.563953399658203,0.2360611259937286,2.894001007080078,3.9162790775299072,1.9101642370224,1.09112548828125,1.0,1.0,0.6363636255264282,3.0,1.7911590337753296,0.0,0.0336023084819316,4.742918491363525,0.0,0.1218622699379921,0.6794154047966003,0.0,0.0,6.0,24.0,3.0,3.0,0.0,0.2079740464687347,-6.563953399658203
PTHJAJWSGGLIBE-UHFFFAOYSA-N,PTHJAJWSGGLIBE,Cc1ccc(C)c(C(C)NC(=S)NCc2ccc(F)cc2)c1,geom_drugs,True,batch2,-6.11304235458374,0.2516106367111206,1.4568939208984375,2.5582449436187744,3.2521770000457764,1.06580650806427,1.0,1.0,0.7272727489471436,0.0,2.116654872894287,0.0,0.0,3.2618229389190674,0.4464592635631561,0.0,1.0,0.0,0.0,10.0,27.0,2.0,2.0,0.0,0.3452650904655456,-6.11304235458374
PTIIBZDTRPVUJW-HMMYKYKNSA-N,PTIIBZDTRPVUJW,COc1ccccc1N1CCN(/N=C(\C)c2ccc(O)cc2)CC1,geom_drugs,True,batch2,-5.4227213859558105,0.2505587637424469,2.211092233657837,3.12844467163086,3.4188740253448486,1.1144086122512815,1.0,1.0,0.6666666865348816,0.0,2.175412893295288,0.0,0.0,5.155688285827637,0.6871612071990967,0.0,0.5746868848800659,0.0,0.0,4.0,25.0,4.0,1.0,0.0,0.1324895322322845,-5.4227213859558105
PTMQJVFXFXBFAS-UHFFFAOYSA-N,PTMQJVFXFXBFAS,CCC1(C)Cc2ccccc2-c2nc(NCCO)[nH]c(=O)c21,geom_drugs,True,batch2,-3.8113315105438232,0.192627727985382,5.382833003997803,5.088974475860596,0.2861628830432892,1.0082581043243408,0.7908086776733398,0.4985260963439941,0.409090906381607,1.0,1.852697491645813,0.0,0.0,5.669612407684326,0.4174528419971466,0.0,0.7534491419792175,0.0,0.0,1.0,10.0,4.0,2.0,0.2401333302259445,0.1685143262147903,-3.8113315105438232
PTOSPUUWDPHCMF-UHFFFAOYSA-N,PTOSPUUWDPHCMF,Cc1ccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,geom_drugs,True,batch2,-5.149192810058594,0.2504855394363403,0.7433391809463501,2.1268999576568604,2.9238765239715576,1.1205161809921265,1.0,1.0,0.7083333134651184,0.0,2.258211851119995,0.0,0.0,3.796279668807984,0.2766666412353515,0.0,0.7967953681945801,0.0,0.0,6.0,22.0,5.0,2.0,0.0,0.1368355602025985,-5.149192810058594
PUBYRFPEZCWRRW-UHFFFAOYSA-N,PUBYRFPEZCWRRW,COc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c1,geom_drugs,True,batch2,-5.009649753570557,0.2521935999393463,1.7859394550323486,3.293877601623535,2.6988790035247803,1.05063796043396,1.0,0.9410965442657472,0.625,0.0,2.307178974151612,0.0,0.0,7.419381141662598,0.1319501250982284,0.0,0.7512750625610352,0.0,0.0,2.0,16.0,3.0,2.0,0.2392857074737548,0.1349456310272216,-5.009649753570557
PUEOIABWKNCWND-UHFFFAOYSA-N,PUEOIABWKNCWND,COC(=O)CC1C(=O)NCCN1C(=S)Nc1ccccc1Cl,geom_drugs,True,batch2,-5.676877975463867,0.2629656195640564,2.5227057933807373,3.061676025390625,1.7371236085891724,1.0223369598388672,1.0,1.0,0.6363636255264282,0.0,2.230656862258911,0.0,0.0203716587275266,4.94179105758667,0.6860579252243042,0.0434931628406047,0.7791212797164917,0.0,0.0,5.0,19.0,2.0,3.0,0.0592777766287326,0.2154907882213592,-5.676877975463867
PUFRDHDYLJQRJN-UHFFFAOYSA-O,PUFRDHDYLJQRJN,OC(C#CC[NH+]1CCOCC1)(c1ccccc1)C1CCCC1,geom_drugs,True,batch2,-4.784339427947998,0.2411289364099502,3.7185540199279785,4.449850082397461,1.6603459119796753,1.0826666355133057,1.0,0.949233889579773,0.5,1.0,1.837331295013428,0.0,0.0,6.381609916687012,0.0,0.0,0.6711525917053223,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1520267277956009,-4.784339427947998
PUGTXQFAVFVOOI-UHFFFAOYSA-N,PUGTXQFAVFVOOI,CCn1c(N2CCN(S(=O)(=O)CC)CC2)nc2ccccc21,geom_drugs,True,batch2,-6.323897361755371,0.2456195503473281,3.4498322010040283,4.4340691566467285,2.772440195083618,1.043010711669922,1.0,0.8535974025726318,0.5454545617103577,1.0,1.8530750274658203,0.0,0.0068159722723066,5.44859504699707,0.1075428873300552,0.0482531487941741,0.2519003748893738,0.0,0.0,5.0,20.0,4.0,0.0,0.0,0.1353440433740615,-6.323897361755371
PUGWOLVWGHNOPN-UHFFFAOYSA-N,PUGWOLVWGHNOPN,CCOc1ccc(NC(=S)N(CCOC)C(C)c2ccco2)cc1,geom_drugs,True,batch2,-3.9700984954833984,0.2501437067985534,3.63545560836792,4.577893733978272,2.8021891117095947,1.1707240343093872,1.0,0.8973469734191895,0.5,0.0,2.1909332275390625,0.0,0.0,4.605694770812988,0.3098887503147125,0.0,1.0,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.182011604309082,-3.9700984954833984
PUHTZCALJKETCU-UHFFFAOYSA-N,PUHTZCALJKETCU,COc1cc(NC(=S)NC(=O)CCc2ccccc2)cc(OC)c1,geom_drugs,True,batch2,-4.655104160308838,0.2505273520946502,4.365582466125488,5.03812313079834,2.319879531860352,1.1169319152832031,1.0,0.9711086750030518,0.5,0.0,2.3354969024658203,0.0,0.0,3.7692482471466064,0.3863302171230316,0.0,0.9416618943214417,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1672127544879913,-4.655104160308838
PUIBJWFDZPNEMM-UHFFFAOYSA-O,PUIBJWFDZPNEMM,NS(=O)(=O)c1ccc(CC[NH2+]CC#Cc2ccccc2)cc1,geom_drugs,True,batch2,-6.521184921264648,0.2717264592647552,1.908177137374878,3.273890256881714,3.29171085357666,1.035670280456543,1.0,0.9711086750030518,0.6363636255264282,3.0,1.7641907930374146,0.0,0.1084016412496566,4.308402061462402,0.4326141476631164,0.147375226020813,0.9625800848007202,0.0,0.0,4.0,19.0,3.0,1.0,0.2096250057220459,0.3182429373264313,-6.521184921264648
PUKRBRHXTDIWEJ-UHFFFAOYSA-N,PUKRBRHXTDIWEJ,CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,geom_drugs,True,batch2,-4.782421112060547,0.2400760203599929,3.8311009407043457,4.680098056793213,1.7424989938735962,1.1952974796295166,1.0,0.949233889579773,0.5833333134651184,1.0,1.783679723739624,0.0,0.0,4.577665328979492,0.3314847350120544,0.0,0.7689241170883179,0.0,0.0,9.0,20.0,4.0,3.0,0.0,0.4237506985664367,-4.782421112060547
PUMKUBDFETUMHR-UHFFFAOYSA-N,PUMKUBDFETUMHR,COc1nc(NC2CCCCC2)nc(N2CCCCCC2)n1,geom_drugs,True,batch2,-6.1126813888549805,0.2563295662403106,3.598313570022583,4.598978519439697,2.166033744812012,1.06801438331604,1.0,0.9751774072647096,0.6363636255264282,1.0,1.826410174369812,0.0,0.0328690186142921,4.385599136352539,0.3728117644786834,0.0467092357575893,0.4507528245449066,0.0,0.0,6.0,21.0,5.0,3.0,0.044027779251337,0.1190329939126968,-6.1126813888549805
PUMPWWKXUBDVCO-UHFFFAOYSA-N,PUMPWWKXUBDVCO,CC1(C)OC(=O)C(=CNNc2c(Cl)cc(Cl)cc2Cl)C(=O)O1,geom_drugs,True,batch2,-6.321659564971924,0.2580360472202301,2.37833023071289,3.8240060806274414,2.2043824195861816,0.9905949831008912,1.0,0.93301922082901,0.7272727489471436,1.0,1.9284747838974,0.0,0.025103248655796,1.599945306777954,0.4265589416027069,0.0476099140942096,0.4781694114208221,0.0,0.0,6.0,16.0,6.0,3.0,0.2776666581630707,0.1816337257623672,-6.321659564971924
PUMSPUNCRYXTSF-UHFFFAOYSA-N,PUMSPUNCRYXTSF,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1,geom_drugs,True,batch2,-5.3306565284729,0.2484654188156128,3.3400182723999023,4.831549167633057,2.5769662857055664,0.9772329926490784,1.0,0.7976417541503906,0.5454545617103577,1.0,1.9495246410369875,0.0,0.0,1.671156644821167,0.642946183681488,0.0,1.0,0.0,0.0,5.0,16.0,4.0,1.0,0.2696666717529297,0.2353529334068298,-5.3306565284729
PUNDKAALCDHWFT-UHFFFAOYSA-N,PUNDKAALCDHWFT,CC(C)(C)N(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch2,-4.2475175857543945,0.2176353484392166,3.961703777313232,4.009655475616455,0.9340751767158508,1.0319713354110718,0.8578875064849854,0.5970152020454407,0.5,0.0,2.130202531814575,0.0,0.0,4.223940372467041,0.2655321955680847,0.0,0.8150871396064758,0.0,0.0,8.0,11.0,3.0,0.0,0.0,0.6169216632843018,-4.2475175857543945
PURGNTBPZPRXAE-UHFFFAOYSA-N,PURGNTBPZPRXAE,CC(=O)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1,geom_drugs,True,batch2,-5.088985443115234,0.2422873079776764,3.3004465103149414,4.221517562866211,2.735401391983032,1.0485447645187378,1.0,1.0,0.5909090638160706,1.0,2.033604383468628,0.0,0.0,3.628865957260132,0.0,0.0,0.6275080442428589,0.0,0.0,3.0,22.0,2.0,1.0,0.0681999996304512,0.0778642147779464,-5.088985443115234
PUROQGMUQKPLAF-UHFFFAOYSA-N,PUROQGMUQKPLAF,CCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1Br,geom_drugs,True,batch2,-4.789753437042236,0.2415925711393356,4.122461795806885,2.9993882179260254,0.0198308955878019,1.066351294517517,1.0,1.0,0.5,1.0,1.9425526857376096,0.0,0.0,5.301517009735107,0.616982102394104,0.0,0.4707396328449249,0.0,0.0,14.0,22.0,1.0,1.0,0.0,0.1768958121538162,-4.789753437042236
PUSAIAKNQUSGOL-UHFFFAOYSA-N,PUSAIAKNQUSGOL,Nc1nc(SCC(=O)NCCO)nc2sc3c(c12)CCCC3,geom_drugs,True,batch2,-5.350566864013672,0.2337597012519836,2.840476751327514,4.1916937828063965,2.46793532371521,1.0228817462921145,1.0,0.7198113203048706,0.5909090638160706,2.0,1.8212891817092896,0.0,0.0,0.6464771032333374,0.9288317561149596,0.0,1.0,1.0,0.5608960390090942,6.0,13.0,4.0,3.0,0.4569999873638153,0.1635270714759826,-5.350566864013672
PUUKJMCLIVFFIY-UHFFFAOYSA-N,PUUKJMCLIVFFIY,CN1CCC(N(C)C(=O)c2cc(=O)c3ccccc3o2)CC1,geom_drugs,True,batch2,-5.952019691467285,0.2702596187591553,1.91869592666626,1.5128520727157593,2.18575119972229,0.999971330165863,1.0,1.0,0.7272727489471436,0.0,2.2202401161193848,0.0,0.0323191173374652,4.9467878341674805,0.0,0.1386042684316635,0.7569003105163574,0.0,0.0,7.0,25.0,4.0,2.0,0.0,0.1593646705150604,-5.952019691467285
PUVRDNDTIPMURD-UHFFFAOYSA-N,PUVRDNDTIPMURD,CCN(CC1COc2ccccc2O1)C(=S)Nc1ccc(F)cc1,geom_drugs,True,batch2,-5.248770713806152,0.240897461771965,2.542485237121582,3.73941969871521,3.2154316902160645,1.0932472944259644,1.0,1.0,0.7083333134651184,1.0,2.067456722259521,0.0,0.0,4.7450761795043945,0.1884472668170929,0.0,0.6674871444702148,0.0,0.0,7.0,26.0,4.0,3.0,0.0,0.2357545346021652,-5.248770713806152
PUWBYRYCTCLZNB-YQLNASGTSA-N,PUWBYRYCTCLZNB,Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C\c1cccs1,geom_drugs,True,batch2,-5.39930534362793,0.3067582249641418,1.1598464250564575,2.703007936477661,2.690596103668213,0.8411469459533691,1.0,1.0,0.8181818127632141,0.0,2.31055212020874,0.0,0.0040634283795952,5.276878833770752,0.3886145949363708,0.0119458427652716,0.6470610499382019,0.0,0.0,1.0,17.0,2.0,0.0,0.0,0.2323400676250457,-5.39930534362793
PUWMLRCVOXXELS-UHFFFAOYSA-N,PUWMLRCVOXXELS,Oc1ccccc1C(=S)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch2,-6.556490898132324,0.2429066896438598,1.5412362813949585,2.9832348823547363,3.112023115158081,1.0363584756851196,1.0,1.0,0.6818181872367859,1.0,1.7442408800125122,0.0,0.0,6.381903648376465,0.0876502022147178,0.0,1.0,0.0,0.0,3.0,22.0,2.0,2.0,0.0,0.1938198059797287,-6.556490898132324
PVAPGFSGANFBLO-UHFFFAOYSA-N,PVAPGFSGANFBLO,COc1cc2c(cc1OC)C(c1ccccc1Cl)N(C)CC2,geom_drugs,True,batch2,-5.029797554016113,0.257797360420227,3.998230218887329,4.875444412231445,2.1245455741882324,1.0402580499649048,1.0,0.8973469734191895,0.5,0.0,2.263369560241699,0.0,0.0113406628370285,6.27814245223999,0.3565162122249603,0.1211628019809722,0.4707558453083038,0.0,0.0,8.0,18.0,2.0,3.0,0.0,0.1622720062732696,-5.029797554016113
PVGHQKCMTFEVPJ-UHFFFAOYSA-N,PVGHQKCMTFEVPJ,CCN(CC)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,geom_drugs,True,batch2,-6.748136043548584,0.2973831295967102,0.4026594161987304,2.029334783554077,3.1134133338928223,1.0540214776992798,1.0,1.0,0.8181818127632141,1.0,2.008969306945801,0.0,0.1229639127850532,3.419480085372925,0.7851759195327759,0.1244537085294723,1.0,0.0,0.0,14.0,23.0,6.0,4.0,0.4238333404064178,0.1434677690267563,-6.748136043548584
PVLKBZCVYHPRKC-UHFFFAOYSA-N,PVLKBZCVYHPRKC,Cc1c(NC(=S)NCc2ccc(F)cc2)cccc1[N+](=O)[O-],geom_drugs,True,batch2,-5.633529186248779,0.2590687870979309,1.7230076789855957,2.9320247173309326,3.285432815551758,0.973103940486908,1.0,1.0,0.6818181872367859,0.0,2.279504537582397,0.0,0.0,6.500594139099121,0.0466243624687194,0.0,0.1938938796520233,0.0,0.0,7.0,22.0,2.0,2.0,0.0480000004172325,0.1507808417081833,-5.633529186248779
PVLVDXARLIFVPR-SHOYQAJCSA-N,PVLVDXARLIFVPR,N#C/C(=N\Nc1ccccc1[N+](=O)[O-])C(=N)N1CCCCC1,geom_drugs,True,batch2,-6.299449920654297,0.2599709033966064,1.8941967487335205,3.158308982849121,2.775923490524292,0.9673405289649964,1.0,1.0,0.6818181872367859,0.0,2.25462007522583,0.0,0.0,5.870389461517334,0.1589542925357818,0.0,0.0922005027532577,1.0,0.5270010232925415,9.0,21.0,5.0,1.0,0.6084374785423279,0.3822821080684662,-6.299449920654297
PVMDJOVYGCDIPX-UHFFFAOYSA-N,PVMDJOVYGCDIPX,O=C(Nc1ccccc1N1CCCC1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch2,-4.942058086395264,0.2504371106624603,3.323577880859375,4.14213752746582,1.7660322189331057,1.0217634439468384,0.9863906502723694,0.8430428504943848,0.5454545617103577,0.0,2.1747045516967773,0.0,0.0,3.537155866622925,0.4170685708522796,0.0,0.6512437462806702,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.1952612847089767,-4.942058086395264
PVMKFXMDGGVESK-UHFFFAOYSA-N,PVMKFXMDGGVESK,Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccc(F)cc1)CN2,geom_drugs,True,batch2,-6.468744277954102,0.2658354640007019,3.44360089302063,3.4187357425689697,0.940622866153717,0.9525161385536194,1.0,1.0,0.6363636255264282,1.0,1.8405126333236688,0.0,0.0293247140944004,5.283068656921387,0.3702753484249115,0.0867668241262435,0.418621689081192,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.1712084710597992,-6.468744277954102
PVOCIDFYAGNVGJ-UHFFFAOYSA-N,PVOCIDFYAGNVGJ,CCN(CC)CCNC(=O)C(C)c1nn(C)c(=O)c2ccccc12,geom_drugs,True,batch2,-4.665725231170654,0.2869405448436737,3.2858831882476807,4.670164585113525,2.585310697555542,1.1584802865982056,1.0,1.0,0.5833333134651184,0.0,2.258769989013672,0.0,0.0816559195518493,1.961445689201355,0.6356247663497925,0.1198233440518379,0.2766716480255127,0.0,0.0,9.0,27.0,3.0,2.0,0.0602499991655349,0.1330087780952453,-4.665725231170654
PVQNUWLXIZMTEN-UHFFFAOYSA-N,PVQNUWLXIZMTEN,CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,geom_drugs,True,batch2,-4.934097766876221,0.252055287361145,3.62213921546936,4.622376918792725,2.485741138458252,1.0538781881332395,1.0,0.8495286703109741,0.5454545617103577,0.0,2.2490408420562744,0.0,0.0,1.910605430603028,0.2664023637771606,0.0,0.7528135180473328,0.0,0.0,7.0,18.0,3.0,0.0,0.1542499959468841,0.1921648234128952,-4.934097766876221
PVRGDLAYHXRZFR-UHFFFAOYSA-N,PVRGDLAYHXRZFR,CCCc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12,geom_drugs,True,batch2,-3.676124811172485,0.2567331790924072,4.334021091461182,5.286552906036377,1.7648454904556274,1.0062222480773926,1.0,0.8495286703109741,0.5454545617103577,1.0,1.76837420463562,0.0,0.0258282981812953,4.508315086364746,0.2925497889518738,0.0792446509003639,0.3121445477008819,0.0,0.0,8.0,18.0,4.0,4.0,0.0388000011444091,0.2102060914039611,-3.676124811172485
PVSHQHZHTSCVJJ-UHFFFAOYSA-N,PVSHQHZHTSCVJJ,COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC,geom_drugs,True,batch2,-3.2301273345947266,0.1068792641162872,6.978849411010742,5.493223667144775,-1.6435964107513428,0.9820215106010436,0.3962835669517517,0.2212852239608764,0.2272727340459823,0.0,2.118536710739136,0.0,0.0,6.317412376403809,0.7869613170623779,0.0,0.4812873303890228,0.0,0.0,6.0,3.0,1.0,2.0,0.1613333374261856,0.1591629236936569,-3.2301273345947266
PVTJLEVGBWKJFS-UHFFFAOYSA-N,PVTJLEVGBWKJFS,COc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC,geom_drugs,True,batch2,-5.813599109649658,0.2402830570936203,2.12438440322876,3.7423908710479736,2.392057180404663,1.1433404684066772,1.0,1.0,0.625,1.0,2.065430164337158,0.0,0.0,6.24934196472168,0.3197242319583893,0.0,0.4342496991157532,0.0,0.0,5.0,24.0,2.0,2.0,0.0,0.1309547126293182,-5.813599109649658
PVUUAFFHDGPECU-UHFFFAOYSA-N,PVUUAFFHDGPECU,CC(C)NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,geom_drugs,True,batch2,-5.443606853485107,0.2456111907958984,3.673714876174927,4.6567559242248535,2.0262811183929443,1.018093228340149,1.0,0.7976417541503906,0.5416666865348816,1.0,1.776928186416626,0.0,0.003332270309329,5.146509170532227,0.5428325533866882,0.0085924034938216,0.7655459642410278,0.0,0.0,4.0,16.0,5.0,1.0,0.1679166704416275,0.3855834007263183,-5.443606853485107
PVVIPBBIOQSCIW-UHFFFAOYSA-N,PVVIPBBIOQSCIW,Cc1scc(C(=O)NNC(=S)NC(C)c2ccccc2)c1C,geom_drugs,True,batch2,-5.413769245147705,0.2415004074573516,0.6917113065719604,2.2242584228515625,3.094973564147949,1.069218635559082,1.0,1.0,0.8181818127632141,1.0,2.0819571018218994,0.0,0.0,1.9128347635269165,0.4483494162559509,0.0,1.0,1.0,0.2649816870689392,6.0,18.0,4.0,1.0,0.0,0.1673468798398971,-5.413769245147705
PVWIJNQCLGKHBY-UHFFFAOYSA-N,PVWIJNQCLGKHBY,COc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1,geom_drugs,True,batch2,-5.261281490325928,0.2211165726184845,4.009072780609131,4.225416660308838,0.9942776560783386,1.0046738386154177,0.943446159362793,0.6938678622245789,0.5,2.0,2.005017042160034,0.0,0.0,2.506886005401612,0.0,0.0,0.7664836645126343,1.0,0.9300402402877808,8.0,11.0,4.0,5.0,0.5591428279876709,0.4109273254871368,-5.261281490325928
PVXFDMFLZZZFCR-UHFFFAOYSA-N,PVXFDMFLZZZFCR,O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccccc1OC(F)F,geom_drugs,True,batch2,-4.275168418884277,0.243409514427185,1.812163591384888,1.733428120613098,2.486259698867798,1.039541244506836,1.0,0.7676295638084412,0.5833333134651184,1.0,1.8299939632415767,0.0,0.0015054014511406,5.787230968475342,0.607191801071167,0.0080245081335306,0.2560171782970428,1.0,0.3731553256511688,3.0,13.0,4.0,2.0,0.0318666659295558,0.1769322454929351,-4.275168418884277
PVZPWCWIMKDEEN-UHFFFAOYSA-N,PVZPWCWIMKDEEN,CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1,geom_drugs,True,batch2,-4.377652645111084,0.2049793154001236,4.6317138671875,5.009784698486328,1.5598689317703247,1.0249749422073364,0.8454599976539612,0.8454599976539612,0.409090906381607,1.0,1.7721238136291504,0.0,0.0,3.6124329566955566,0.7620866298675537,0.0,1.0,0.0,0.0,6.0,16.0,0.0,1.0,0.0,0.1280630230903625,-4.377652645111084
PVZXCUIJCQVKLT-UHFFFAOYSA-N,PVZXCUIJCQVKLT,O=C(NCCCN1CCOCC1)C1(c2ccccc2)CCOCC1,geom_drugs,True,batch2,-5.462820529937744,0.2926594316959381,0.5101400017738342,2.076880931854248,2.9861693382263184,1.1665949821472168,1.0,1.0,0.7916666865348816,0.0,2.1382932662963867,0.0,0.0944442972540855,3.1035056114196777,0.6423815488815308,0.0946644023060798,1.0,0.0,0.0,16.0,33.0,4.0,4.0,0.0,0.2896648347377777,-5.462820529937744
PWBNTCCKXJIKHG-UHFFFAOYSA-N,PWBNTCCKXJIKHG,Cc1ccc(C(=O)NC(=S)NNC(=O)CCN2CCOCC2)cc1,geom_drugs,True,batch2,-4.784743785858154,0.2455605417490005,1.9029182195663448,3.079178810119629,2.909876823425293,1.127455234527588,1.0,0.7935730814933777,0.5833333134651184,1.0,2.080064535140991,0.0,0.0114388111978769,5.887555122375488,0.1550503820180893,0.1391980350017547,1.0,0.0,0.0,2.0,14.0,4.0,3.0,0.2161904722452163,0.2555306553840637,-4.784743785858154
PWCZINXPDHUFKO-UHFFFAOYSA-N,PWCZINXPDHUFKO,Cc1cc(Cl)ccc1OCCCC(=O)NC1CCN(C)CC1,geom_drugs,True,batch2,-4.810462951660156,0.2458852529525756,0.7422130107879639,1.5439746379852295,3.145864486694336,1.1047455072402954,1.0,1.0,0.5909090638160706,1.0,1.9394302368164065,0.0,0.0115328859537839,5.85529375076294,0.0,0.1344235986471176,1.0,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.1683799475431442,-4.810462951660156
PWDQZICGAYHNGI-UHFFFAOYSA-N,PWDQZICGAYHNGI,COc1cc(C)c(NC(=O)C(=S)NCCc2ccccc2)cc1C,geom_drugs,True,batch2,-5.896345615386963,0.2302485257387161,4.581676006317139,4.895534992218018,1.8705066442489624,1.1487025022506714,1.0,0.949233889579773,0.5,2.0,1.87978744506836,0.0,0.0,5.538202285766602,0.246359571814537,0.0,0.6780074834823608,0.0,0.0,8.0,20.0,3.0,3.0,0.0,0.1565722674131393,-5.896345615386963
PWENANKAYCLIHR-UHFFFAOYSA-N,PWENANKAYCLIHR,CC(C)N(C)Cc1nnnn1CC(=O)N(C)Cc1ccc(F)cc1,geom_drugs,True,batch2,-4.73119068145752,0.2553144991397857,1.2289879322052002,1.0036112070083618,2.6824514865875244,1.1224086284637451,1.0,1.0,0.7083333134651184,1.0,2.02074933052063,0.0,0.0329995565116405,4.693577289581299,0.0,0.1152766048908233,0.948932647705078,0.0,0.0,14.0,21.0,7.0,2.0,0.1191666647791862,0.1323761045932769,-4.73119068145752
PWFVWAUQDPSDQD-UHFFFAOYSA-N,PWFVWAUQDPSDQD,C=CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1ccco1,geom_drugs,True,batch2,-3.533008575439453,0.1577854752540588,5.123789310455322,5.759503364562988,2.036081075668335,1.0498638153076172,0.6622304916381836,0.5504130125045776,0.2916666567325592,1.0,2.028275966644287,0.0,0.0,7.061750411987305,0.0139751359820365,0.0,0.5380109548568726,0.0,0.0,2.0,12.0,2.0,4.0,0.2293333262205124,0.1512002348899841,-3.533008575439453
PWGGCQUHKBRDNY-UHFFFAOYSA-N,PWGGCQUHKBRDNY,CN(C)c1ccc(C(=O)NNC(=O)Nc2ccccc2)cc1,geom_drugs,True,batch2,-5.03400468826294,0.2733640074729919,0.8989484906196594,1.7717958688735962,3.377161741256714,0.9902795553207396,1.0,0.7198113203048706,0.5909090638160706,0.0,2.100884199142456,0.0,0.0368610173463821,2.33456039428711,0.6144052147865295,0.0444515980780124,0.7338563799858093,1.0,0.2639001607894897,4.0,13.0,5.0,1.0,0.1870833337306976,0.2620211839675903,-5.03400468826294
PWGMDYMERXYELF-UHFFFAOYSA-N,PWGMDYMERXYELF,Cc1cccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1C,geom_drugs,True,batch2,-6.631164073944092,0.2424802482128143,2.9736316204071045,3.978837728500366,2.738426685333252,1.0454193353652954,1.0,0.9232904314994812,0.5454545617103577,1.0,1.969872236251831,0.0,0.0001031632273225,8.340401649475098,0.0,0.1525721549987793,0.4283674657344818,0.0,0.0,8.0,19.0,2.0,2.0,0.0,0.2389736920595169,-6.631164073944092
PWNGRPVOEVQJBF-UHFFFAOYSA-N,PWNGRPVOEVQJBF,CCN=C(NCC)SC1CC(=O)N(c2cccc(OCC)c2)C1=O,geom_drugs,True,batch2,-5.741713047027588,0.2948848009109497,0.5392628312110901,1.9457802772521973,3.3298282623291016,1.146236538887024,1.0,1.0,0.75,0.0,2.173725843429565,0.0,0.0991575792431831,3.8405799865722656,0.5858213901519775,0.1098697930574417,0.1754042357206344,0.0,0.0,6.0,18.0,5.0,1.0,0.1527777761220932,0.131997138261795,-5.741713047027588
PWOINBCDSXSSCD-UHFFFAOYSA-N,PWOINBCDSXSSCD,Cc1onc(C(=O)NN)c1C(=O)Nc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,-6.130815505981445,0.2354595363140106,2.640019178390503,3.2795870304107666,1.9298285245895384,0.9578781127929688,1.0,0.9074961543083192,0.625,3.0,1.893308997154236,0.0,0.0085467835888266,2.1215357780456543,0.6519660949707031,0.0114309703931212,0.6876611709594727,0.0,0.0,5.0,15.0,3.0,1.0,0.3946250081062317,0.1660742759704589,-6.130815505981445
PWQWNNCELSLHDD-UHFFFAOYSA-O,PWQWNNCELSLHDD,COc1ccc(C)cc1NC(=O)CC[NH+]1CC(C)OC(C)C1,geom_drugs,True,batch2,-4.537363052368164,0.2844249308109283,3.5372793674468994,3.0723559856414795,0.5561169385910034,1.0864516496658323,1.0,0.9970521926879884,0.5909090638160706,1.0,1.924325704574585,0.0,0.0964097380638122,3.815950632095337,0.7150576710700989,0.1060017943382263,1.0,0.0,0.0,13.0,20.0,3.0,4.0,0.0,0.1328913122415542,-4.537363052368164
PWRMMGYGLMKLTP-UHFFFAOYSA-N,PWRMMGYGLMKLTP,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,geom_drugs,True,batch2,-4.7666015625,0.241216629743576,4.068243980407715,5.187730312347412,2.2430579662323,1.0417203903198242,0.9943947792053224,0.8454599976539612,0.5,1.0,1.925038695335388,0.0,0.0,5.10912561416626,0.4596841931343078,0.0,0.6152002811431885,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.0753100886940956,-4.7666015625
PWUVMNOALDAPDY-UKTHLTGXSA-N,PWUVMNOALDAPDY,CN1/C(=C/C(=S)NC(=O)C2(C)CC2(Cl)Cl)C(C)(C)c2ccccc21,geom_drugs,True,batch2,-6.593513488769531,0.230097159743309,2.4765048027038574,3.764570713043213,1.9928077459335327,1.1859498023986816,1.0,1.0,0.7083333134651184,2.0,1.84990394115448,0.0,0.0,5.485188484191895,0.3429417312145233,0.0,0.7783442735671997,0.0,0.0,9.0,27.0,2.0,2.0,0.0,0.3240728974342346,-6.593513488769531
PWVNCBNUNMABHD-UHFFFAOYSA-N,PWVNCBNUNMABHD,CC(=O)NC1C2CN3CCN(C2)CC1(Cc1ccccc1)C3,geom_drugs,True,batch2,-6.207050800323486,0.2660973370075226,3.9502782821655273,4.235919952392578,1.118607521057129,1.0458781719207764,1.0,1.0,0.5,1.0,1.8130059242248533,0.0,0.0526344999670982,5.122010707855225,0.5006284713745117,0.1325424909591674,0.9587429761886596,1.0,0.4581149816513061,12.0,22.0,0.0,2.0,0.0,0.1322313100099563,-6.207050800323486
PWXOYEXDANQRIV-UHFFFAOYSA-N,PWXOYEXDANQRIV,Cc1ccc2cc(C#N)c(NCCNC(=O)C3CCC3)nc2c1C,geom_drugs,True,batch2,-6.4602556228637695,0.2405945658683776,3.938142776489258,3.250126600265503,3.166053295135498,1.1116845607757568,1.0,1.0,0.5833333134651184,1.0,1.8276959657669067,0.0,0.0,7.454601764678955,0.500619113445282,0.0,0.2556030750274658,1.0,0.5506242513656616,10.0,21.0,2.0,2.0,0.1187333315610885,0.1555231064558029,-6.4602556228637695
PXAHVWVNRPPMBT-UHFFFAOYSA-N,PXAHVWVNRPPMBT,CCCc1[nH]nc2c1C(c1cc(OC)ccc1F)C(C#N)=C(N)O2,geom_drugs,True,batch2,-3.976553916931152,0.2032824009656906,4.836363315582275,4.626279354095459,0.3015609085559845,1.0370752811431885,0.8016635179519653,0.7457547783851624,0.375,0.0,2.3006463050842285,0.0,0.0,5.807279586791992,0.5534325242042542,0.0,0.8125167489051819,0.0,0.0,9.0,14.0,1.0,2.0,0.1026388853788375,0.2392847239971161,-3.976553916931152
PXDNWAMAPJYBRF-RAXLEYEMSA-N,PXDNWAMAPJYBRF,N#C/C(=C/Nc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,-6.070726871490479,0.2617465257644653,1.1328301429748535,2.7666611671447754,2.625012159347534,0.9571613073349,1.0,0.991767406463623,0.7727272510528564,0.0,2.213012456893921,0.0,0.0,2.8737967014312744,0.0,0.0,0.860145092010498,0.0,0.0,5.0,17.0,4.0,1.0,0.1659999936819076,0.5740476250648499,-6.070726871490479
PXDYSWGYXBLZMD-UHFFFAOYSA-N,PXDYSWGYXBLZMD,N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)cc1,geom_drugs,True,batch2,-5.197141647338867,0.2618058323860168,0.7977742552757263,2.0772879123687744,2.92553186416626,0.942910373210907,1.0,0.8413913249969482,0.6363636255264282,1.0,2.0603010654449463,0.0,0.015875095501542,1.9305692911148071,0.2537733614444732,0.0475015491247177,0.8119674324989319,0.0,0.0,3.0,14.0,4.0,3.0,0.2571111023426056,0.4788586795330047,-5.197141647338867
PXEKNMFEECUOSQ-UHFFFAOYSA-N,PXEKNMFEECUOSQ,CCN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC1,geom_drugs,True,batch2,-6.575690269470215,0.2866193652153015,1.0347635746002195,1.3719106912612915,2.675666570663452,1.0311397314071655,1.0,1.0,0.75,0.0,2.2796223163604736,0.0,0.0742333978414535,2.67032527923584,0.6942629814147949,0.079626977443695,1.0,0.0,0.0,1.0,21.0,5.0,2.0,0.3843750059604645,0.1504411399364471,-6.575690269470215
PXEQUANSDVZCJY-CXUHLZMHSA-N,PXEQUANSDVZCJY,CC1CCN(c2ccc(/C=N/n3nnnc3N)cc2[N+](=O)[O-])CC1,geom_drugs,True,batch2,-7.333743572235107,0.2525813281536102,2.894476413726806,2.465492010116577,1.6311858892440796,1.0424373149871826,1.0,1.0,0.7083333134651184,0.0,2.2957100868225098,0.0,0.0,1.0830438137054443,0.8216174244880676,0.0,1.0,0.0,0.0,5.0,27.0,4.0,2.0,0.4557333290576935,0.1473621875047683,-7.333743572235107
PXGOZNXSLUBEBF-UHFFFAOYSA-N,PXGOZNXSLUBEBF,Cc1cccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c1,geom_drugs,True,batch2,-2.8180699348449707,0.2739593386650085,1.53423011302948,2.628037929534912,3.384138345718384,0.9344803094863892,1.0,1.0,0.7272727489471436,0.0,2.2476179599761963,0.0,0.0162522010505199,1.118953824043274,0.7736755013465881,0.0479863509535789,1.0,0.0,0.0,4.0,17.0,4.0,2.0,0.4554285705089569,0.1962720453739166,-2.8180699348449707
PXHHYTJPZZGXLL-UHFFFAOYSA-N,PXHHYTJPZZGXLL,C=CCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,geom_drugs,True,batch2,-5.129026412963867,0.2504248917102813,0.9260895252227784,1.3382173776626587,2.9032769203186035,1.1262508630752563,1.0,1.0,0.6666666865348816,0.0,2.1440179347991943,0.0,0.0,3.88790225982666,0.4321928918361664,0.0,0.5282143354415894,0.0,0.0,4.0,21.0,3.0,4.0,0.0,0.1214276626706123,-5.129026412963867
PXOANMGXVZJZHB-UHFFFAOYSA-N,PXOANMGXVZJZHB,CC(C)C(=O)Nc1ccc2c(c1)nc(CCN1CCCCC1)n2C,geom_drugs,True,batch2,-5.633899211883545,0.2867570221424103,1.8904633522033687,2.847129344940185,2.3368630409240723,1.1666523218154907,1.0,0.9192217588424684,0.5833333134651184,1.0,2.063793420791626,0.0,0.1035505756735801,4.346622943878174,0.5519716143608093,0.1438464224338531,1.0,1.0,0.8667061924934387,10.0,17.0,4.0,3.0,0.0,0.2454867660999298,-5.633899211883545
PXOSRXIRTZFHEM-UHFFFAOYSA-O,PXOSRXIRTZFHEM,c1ccc(COc2ccc(OCCCC[NH+]3CCCC3)cc2)cc1,geom_drugs,True,batch2,-4.68846607208252,0.2800819277763366,0.7545782923698425,1.6263364553451538,3.18874192237854,1.1782078742980957,1.0,1.0,0.5833333134651184,0.0,2.278515815734864,0.0,0.0665849670767784,4.952303409576416,0.6183775067329407,0.1434692591428756,0.4376224875450134,0.0,0.0,10.0,28.0,2.0,3.0,0.0,0.1715937703847885,-4.68846607208252
PXRBMNDZTTZAKG-UHFFFAOYSA-N,PXRBMNDZTTZAKG,N/C(=N\OC(=O)COc1ccc(Cl)cc1Br)c1ccncc1,geom_drugs,True,batch2,-6.173631191253662,0.2753206193447113,1.3414702415466309,2.559852123260498,3.18853759765625,0.9896487593650818,1.0,1.0,0.7272727489471436,0.0,2.1102797985076904,0.0,0.0410435013473033,2.503885269165039,0.7910473346710205,0.0463293865323066,0.8063824772834778,0.0,0.0,4.0,17.0,5.0,2.0,0.3722222149372101,0.1474344879388809,-6.173631191253662
PXULFLOFICHVBD-UHFFFAOYSA-N,PXULFLOFICHVBD,O=C(O)c1cc(NN=Nc2ccc(Br)cc2)cc([N+](=O)[O-])c1,geom_drugs,True,batch2,-4.825806140899658,0.2686435878276825,3.15778923034668,2.790539503097534,1.744654655456543,0.9267670512199402,1.0,0.8227894902229309,0.5454545617103577,0.0,2.1604604721069336,0.0,0.0,5.483578681945801,0.4042337834835052,0.0,0.076765663921833,0.0,0.0,0.0,14.0,3.0,0.0,0.3574374914169311,0.1616158038377761,-4.825806140899658
PXVZAMYRIVDFQH-UHFFFAOYSA-N,PXVZAMYRIVDFQH,CC(C)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1CCO,geom_drugs,True,batch2,-6.055164337158203,0.2521055340766907,1.9426608085632324,3.21582579612732,2.209877014160156,1.1630967855453491,1.0,1.0,0.7083333134651184,1.0,1.77781081199646,0.0,0.0265142247080802,1.401508927345276,0.6022274494171143,0.0595206879079341,0.6583967208862305,0.0,0.0,9.0,28.0,2.0,2.0,0.0,0.1175296530127525,-6.055164337158203
PXWKKEYMYCPCOK-UHFFFAOYSA-N,PXWKKEYMYCPCOK,Cc1ccoc1C(=O)NCCNc1ccc(Cl)cc1[N+](=O)[O-],geom_drugs,True,batch2,-4.883626937866211,0.2595897018909454,3.147214889526367,4.151745319366455,2.4164023399353027,0.969720423221588,1.0,0.8235852122306824,0.5454545617103577,0.0,2.37003493309021,0.0,0.0,6.877685546875,0.1281756609678268,0.0,0.3205793499946594,0.0,0.0,7.0,17.0,4.0,2.0,0.3562857210636139,0.1646897792816162,-4.883626937866211
PXWKXGGIPRMMAL-UHFFFAOYSA-N,PXWKXGGIPRMMAL,COc1ccc(C2NC(=S)NC3=C2CCCC3=C2SCCS2)cc1,geom_drugs,True,batch2,-5.374852657318115,0.2402593344449997,4.483139514923096,4.085380554199219,0.6727721095085144,1.1469534635543823,1.0,1.0,0.5416666865348816,1.0,1.9580715894699097,0.0,0.0,4.754018783569336,0.6050124168395996,0.0,0.822230875492096,0.0,0.0,7.0,19.0,2.0,3.0,0.0,0.2221028804779052,-5.374852657318115
PXWSXSHHXVUQLD-UHFFFAOYSA-N,PXWSXSHHXVUQLD,CCOC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccncc1,geom_drugs,True,batch2,-4.449323654174805,0.2416651099920272,4.155736923217773,4.738709449768066,1.4991765022277832,1.0298781394958496,0.9928296208381652,0.7935730814933777,0.5,1.0,1.8995554447174072,0.0,0.0003663341922219,7.280194282531738,0.0,0.0470369942486286,0.3239179253578186,0.0,0.0,3.0,14.0,3.0,3.0,0.3378571569919586,0.2695099711418152,-4.449323654174805
PXWYGMRHDFSWCD-UHFFFAOYSA-N,PXWYGMRHDFSWCD,CCOC(=O)c1cnc2c(cnn2C)c1NCCC(O)C(F)(F)F,geom_drugs,True,batch2,-5.473679542541504,0.234156921505928,3.807694911956787,4.620685577392578,1.6486196517944336,1.0224229097366333,1.0,0.8454599976539612,0.5833333134651184,2.0,1.8267439603805544,0.0,0.0008103887666948,6.496594905853272,0.1799642592668533,0.0245273932814598,0.7687497735023499,0.0,0.0,4.0,16.0,5.0,2.0,0.3484523892402649,0.1619499325752258,-5.473679542541504
PYBDINXDOCCXQO-GIJQJNRQSA-N,PYBDINXDOCCXQO,CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(OC)c2)n1,geom_drugs,True,batch2,-4.829993724822998,0.2410892993211746,1.6418771743774414,2.855592966079712,2.9118804931640625,1.0843297243118286,1.0,0.7676295638084412,0.5833333134651184,1.0,2.0133512020111084,0.0,0.0,4.869105815887451,0.5135418176651001,0.0,0.5525783896446228,1.0,0.4892371594905853,6.0,13.0,5.0,3.0,0.523888885974884,0.5962586402893066,-4.829993724822998
PYCYGSLVVOXJHQ-UHFFFAOYSA-N,PYCYGSLVVOXJHQ,COc1ccc2c(c1OC)C(=O)OC2Nc1ncccc1C,geom_drugs,True,batch2,-5.764389514923096,0.26810222864151,0.7736591696739197,2.0679256916046143,3.1979777812957764,0.952172040939331,1.0,1.0,0.8181818127632141,2.0,1.865807294845581,0.0,0.0564324185252189,3.026679992675781,0.0,0.1137156337499618,0.9775556921958924,0.0,0.0,2.0,18.0,6.0,3.0,0.1613333374261856,0.56177818775177,-5.764389514923096
PYDLGAVMODRLLW-JYRVWZFOSA-N,PYDLGAVMODRLLW,CS(=O)(=O)Nc1ccc(-c2ccc(/C=C3\SC(N)=NC3=O)o2)cc1,geom_drugs,True,batch2,-5.333195209503174,0.2283201366662979,5.093577861785889,3.803363084793091,-0.3814443349838257,1.0401146411895752,0.9424740672111512,0.5682191252708435,0.5,1.0,2.040133237838745,0.0,0.0,2.705777883529663,0.0,0.0,0.3804207444190979,1.0,0.929597020149231,4.0,9.0,4.0,2.0,0.5215238332748413,0.1741460710763931,-5.333195209503174
PYEBXBDLDDUNBN-UHFFFAOYSA-N,PYEBXBDLDDUNBN,COc1cc2c(cc1OC)C(C)N(C(=S)Nc1ccccc1)CC2,geom_drugs,True,batch2,-5.091370582580566,0.2403685301542282,4.753037929534912,5.296822547912598,1.8731049299240112,1.1323010921478271,1.0,0.8714034557342529,0.5,1.0,1.933765172958374,0.0,0.0,4.213129043579102,0.4240105748176574,0.0,0.6850799918174744,0.0,0.0,6.0,17.0,2.0,2.0,0.0,0.2380060404539108,-5.091370582580566
PYEQUFKIQYLXNI-SFHVURJKSA-N,PYEQUFKIQYLXNI,CCCN1CCC(=O)N([C@H](CSc2ccccc2)CC(C)C)CC1,geom_drugs,True,batch2,-5.096658229827881,0.2635536789894104,3.6210029125213614,4.06758451461792,1.639504313468933,1.2679569721221924,1.0,1.0,0.5,0.0,2.2078914642333984,0.0,0.0300973076373338,5.500747680664063,0.4546933770179748,0.1130461022257804,1.0,0.0,0.0,7.0,21.0,1.0,2.0,0.0,0.4516172111034393,-5.096658229827881
PYGCCTOKPOIZGS-UHFFFAOYSA-N,PYGCCTOKPOIZGS,O=C(CN1CCCCC1)Nc1scc2c1c(=O)oc1ccccc12,geom_drugs,True,batch2,-3.431702852249145,0.2648844122886657,3.222637414932251,3.6551012992858887,1.4067208766937256,1.062193512916565,1.0,1.0,0.625,0.0,2.225407361984253,0.0,0.0292204115539789,4.61891508102417,0.3097139894962311,0.0483370162546634,1.0,0.0,0.0,7.0,22.0,5.0,2.0,0.0425000004470348,0.212464228272438,-3.431702852249145
PYGIFSAOEFRANF-UHFFFAOYSA-N,PYGIFSAOEFRANF,CC(c1ccc(F)cc1)n1cc(C(=O)NCCN(C)C)nn1,geom_drugs,True,batch2,-5.741705417633057,0.2970009446144104,1.539947271347046,2.6883344650268555,2.894951820373535,1.0156846046447754,1.0,1.0,0.7272727489471436,0.0,2.242147445678711,0.0,0.0948925018310546,4.427732944488525,0.6739905476570129,0.138320967555046,0.4283239841461181,0.0,0.0,9.0,22.0,6.0,2.0,0.0508333332836627,0.1804230064153671,-5.741705417633057
PYKFOHNMRVPDDW-UHFFFAOYSA-N,PYKFOHNMRVPDDW,Nc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1,geom_drugs,True,batch2,-5.825664520263672,0.2589189112186432,2.8604109287261963,3.817160129547119,1.866591215133667,0.9741075038909912,1.0,0.59416264295578,0.6363636255264282,0.0,2.1001460552215576,0.0,0.0,2.075488567352295,0.177612617611885,0.0,0.7118350267410278,0.0,0.0,6.0,10.0,6.0,2.0,0.5346666574478149,0.1614159941673278,-5.825664520263672
PYLBGKORTKMTSH-UHFFFAOYSA-N,PYLBGKORTKMTSH,CC(C)N1C(=O)C2C(c3ccccc3O)NC(C)(C(=O)O)C2C1=O,geom_drugs,True,batch2,-7.041364192962647,0.2864887416362762,3.705904245376587,4.467091083526611,2.049873352050781,1.062652349472046,1.0,1.0,0.5833333134651184,2.0,1.693257451057434,0.0,0.121710680425167,3.881388902664185,0.610957682132721,0.1366905272006988,1.0,0.0,0.0,6.0,20.0,4.0,2.0,0.447047621011734,0.2223564982414245,-7.041364192962647
PYLKIUBYVAMNEF-UHFFFAOYSA-N,PYLKIUBYVAMNEF,CCCCN(CC)c1nc(N)c2c(N)nc(OCC)cc2c1C#N,geom_drugs,True,batch2,-6.419203281402588,0.2403822690248489,2.994702100753784,4.093914031982422,2.0379080772399902,1.130752682685852,1.0,1.0,0.6666666865348816,1.0,1.7340937852859497,0.0,0.0,6.351149082183838,0.2683485150337219,0.0,0.5238608717918396,0.0,0.0,12.0,28.0,3.0,2.0,0.3862857222557068,0.2774024903774261,-6.419203281402588
PYLQFLPNCXPNNY-UHFFFAOYSA-N,PYLQFLPNCXPNNY,Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1,geom_drugs,True,batch2,-5.665198802947998,0.2929598689079284,0.9850366711616516,1.1906988620758057,2.877477169036865,0.8486595153808594,1.0,1.0,0.9090909361839294,1.0,1.9876998662948608,0.0,0.0052068531513214,2.884440660476685,0.0,0.010676204226911,0.1370041072368621,0.0,0.0,5.0,21.0,3.0,2.0,0.0128750000149011,0.1290687769651413,-5.665198802947998
PYLRUKMOTHSAKX-UHFFFAOYSA-N,PYLRUKMOTHSAKX,COc1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl,geom_drugs,True,batch2,-5.0448832511901855,0.2867313623428345,0.8159499168395996,1.8945136070251465,2.852200746536255,1.07463800907135,1.0,0.9970521926879884,0.6363636255264282,1.0,2.083207368850708,0.0,0.10087151825428,3.8081960678100586,0.6271241307258606,0.110644593834877,0.5259509682655334,0.0,0.0,8.0,20.0,3.0,2.0,0.0655833333730697,0.1560267657041549,-5.0448832511901855
PYLUPCCCDGYOKP-UHFFFAOYSA-N,PYLUPCCCDGYOKP,Cc1ccc(-n2c(=O)cc(N3CCC(C)CC3)[nH]c2=O)cc1,geom_drugs,True,batch2,-7.477327823638916,0.2619763016700744,1.334700584411621,2.6017110347747803,2.9362595081329346,1.0078853368759155,1.0,0.9929835200309752,0.7272727489471436,0.0,2.328098058700561,0.0,0.0155940782278776,1.9481490850448608,0.2795841991901397,0.0461465008556842,0.8201513886451721,0.0,0.0,4.0,18.0,5.0,0.0,0.0,0.125829204916954,-7.477327823638916
PYNPWUIBJMVRIG-UHFFFAOYSA-N,PYNPWUIBJMVRIG,COc1cc(Cc2cnc(N)nc2N)c(C(C)C)cc1OC,geom_drugs,True,batch2,-4.521430015563965,0.2430469691753387,3.6589858531951904,4.685895442962647,2.21133041381836,1.0339211225509644,1.0,0.7198113203048706,0.5454545617103577,1.0,2.073143243789673,0.0,0.0,1.8087475299835205,0.3142285346984863,0.0,0.3927426040172577,1.0,0.7159206867218018,6.0,13.0,4.0,3.0,0.4031111001968384,0.0913463905453682,-4.521430015563965
PYPJIIUVKAJBGL-UHFFFAOYSA-N,PYPJIIUVKAJBGL,O=C(Nc1nnc(CCN2CCOCC2)s1)C1CCCCC1,geom_drugs,True,batch2,-3.9430348873138414,0.2771321833133697,1.1934900283813477,1.771162509918213,3.130433320999145,1.0707670450210571,1.0,0.598231315612793,0.5454545617103577,1.0,1.9269263744354248,0.0,0.0792878195643425,1.995822548866272,0.8574849963188171,0.113931268453598,1.0,0.0,0.0,9.0,12.0,5.0,3.0,0.1020833328366279,0.1229289323091507,-3.9430348873138414
PYPPMCKRUYFOPF-UHFFFAOYSA-N,PYPPMCKRUYFOPF,COc1ccc(OCC(=O)O/N=C(\N)Cc2cccs2)cc1,geom_drugs,True,batch2,-5.414185047149658,0.2655747234821319,1.4037307500839231,2.753038167953491,2.879367113113404,1.000057339668274,1.0,0.8454599976539612,0.6363636255264282,1.0,1.9058197736740112,0.0,0.0441498979926109,3.288806676864624,0.4291784465312958,0.0442370325326919,0.8837968111038208,0.0,0.0,1.0,16.0,5.0,3.0,0.3213889002799988,0.1848675310611724,-5.414185047149658
PYQFFGPAMRFKPT-UHFFFAOYSA-N,PYQFFGPAMRFKPT,O=C(CN1CCN(c2ccccn2)CC1)NCc1cccs1,geom_drugs,True,batch2,-6.499129295349121,0.2608122825622558,2.8838798999786377,4.129745006561279,2.982909917831421,1.0361863374710083,1.0,1.0,0.5909090638160706,1.0,1.89629590511322,0.0,0.0397686101496219,4.363598346710205,0.2954868376255035,0.1115770563483238,0.5118014216423035,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.2391396015882492,-6.499129295349121
PYTNLSZCOMMFBA-UHFFFAOYSA-N,PYTNLSZCOMMFBA,CN(C)c1ccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)cc1,geom_drugs,True,batch2,-5.608340740203857,0.2559834420681,1.4482637643814087,2.8475658893585205,2.7881994247436523,0.9973906874656676,1.0,1.0,0.8636363744735718,0.0,2.345285177230835,0.0,0.0,1.521797776222229,0.5470441579818726,0.0,1.0,0.0,0.0,9.0,25.0,4.0,3.0,0.1285333335399627,0.2167505770921707,-5.608340740203857
PZAODWFSPUCPHP-UHFFFAOYSA-N,PZAODWFSPUCPHP,N/C(=N\OC(=O)COc1ccc(Br)cc1Cl)c1ccncc1,geom_drugs,True,batch2,-6.093344688415527,0.2553093731403351,1.3976764678955078,3.0259127616882324,2.6847593784332275,0.9894480109214784,1.0,1.0,0.8181818127632141,1.0,2.0394673347473145,0.0,0.0187432821840047,2.3471195697784424,0.1153533682227134,0.0449627228081226,0.5317075848579407,0.0,0.0,7.0,18.0,5.0,2.0,0.3722222149372101,0.5464708209037781,-6.093344688415527
PZBCKTIMSCNDIQ-UHFFFAOYSA-N,PZBCKTIMSCNDIQ,CN(C)C(CNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch2,-5.447499752044678,0.2680860757827759,1.510116696357727,2.846296548843384,2.626758098602295,1.048774242401123,1.0,1.0,0.7272727489471436,0.0,2.285238742828369,0.0,0.0351315885782241,4.735903739929199,0.0,0.1267222911119461,0.3951697647571563,0.0,0.0,4.0,21.0,4.0,0.0,0.0306666661053895,0.2190535962581634,-5.447499752044678
PZEPSALDCXQZMT-UHFFFAOYSA-N,PZEPSALDCXQZMT,O=C(CCN1CCCCC1)NNC(=O)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,-5.232229232788086,0.3040858805179596,1.1572262048721311,2.5047056674957275,2.9662697315216064,1.177032232284546,1.0,1.0,0.625,0.0,2.199146032333374,0.0,0.1199189722537994,3.7345705032348633,0.7438548803329468,0.1287996023893356,0.4973689019680023,0.0,0.0,5.0,24.0,5.0,1.0,0.0240000002086162,0.1853432804346084,-5.232229232788086
PZGPYBPDUZPNAL-UHFFFAOYSA-N,PZGPYBPDUZPNAL,CC(Sc1nnc(N)s1)C(=O)Nc1ccc2c(c1)OCCO2,geom_drugs,True,batch2,-5.518857955932617,0.2584086060523987,3.097736120223999,2.37556791305542,2.5271925926208496,0.9776344299316406,1.0,0.6460495591163635,0.6363636255264282,0.0,2.111999750137329,0.0,0.0,2.112340450286865,0.5298637747764587,0.0,0.503504753112793,0.0,0.0,8.0,12.0,5.0,1.0,0.4685714244842529,0.2016634345054626,-5.518857955932617
PZGXMBASLWHTCY-UHFFFAOYSA-N,PZGXMBASLWHTCY,O=C(CNCc1ccc(F)cc1)Nc1ccccc1[N+](=O)[O-],geom_drugs,True,batch2,-6.156230449676514,0.2660101056098938,1.4809250831604004,3.1160669326782227,2.488218069076538,0.9370896220207214,1.0,0.9929835200309752,0.7727272510528564,0.0,2.213048458099365,0.0,0.0,1.7064014673233032,0.5513977408409119,0.0,1.0,0.0,0.0,2.0,18.0,6.0,2.0,0.4045000076293945,0.2148627042770385,-6.156230449676514
PZNPLXPJIYDQTM-UHFFFAOYSA-N,PZNPLXPJIYDQTM,COc1ccc2[nH]c(C(=O)NCCN3CCCCC3)cc2c1,geom_drugs,True,batch2,-6.316938400268555,0.2802379727363586,3.4829888343811035,2.694946527481079,0.5762349367141724,1.035154104232788,1.0,0.9192217588424684,0.5909090638160706,2.0,1.9086928367614744,0.0,0.1050282046198844,4.16486120223999,0.8021812438964844,0.1325510889291763,1.0,0.0,0.0,13.0,17.0,3.0,4.0,0.0,0.2365479469299316,-6.316938400268555
QLBZWNIWZRCLKC-UHFFFAOYSA-N,QLBZWNIWZRCLKC,CCN(CC)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1,geom_drugs,True,batch2,-5.426865100860596,0.2509019672870636,2.5263540744781494,4.009997844696045,2.255653381347656,1.0930179357528689,1.0,1.0,0.6086956262588501,0.0,2.122344732284546,0.0,0.0,4.611786365509033,0.2957204282283783,0.0,0.7318800687789917,0.0,0.0,12.0,25.0,3.0,3.0,0.0,0.1488557159900665,-5.426865100860596
QLCKRDILCTWKFC-UHFFFAOYSA-N,QLCKRDILCTWKFC,CCN1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1,geom_drugs,True,batch2,-5.892597198486328,0.3102016448974609,1.2726496458053589,2.856144905090332,2.646745681762696,1.046107530593872,1.0,1.0,0.782608687877655,0.0,2.152834892272949,0.0,0.1284461766481399,3.3772289752960205,0.7276297807693481,0.1294587701559066,0.4853724241256714,0.0,0.0,11.0,25.0,6.0,2.0,0.0154999997466802,0.1370757818222046,-5.892597198486328
QLCMOIXVRLCDSZ-CPNJWEJPSA-N,QLCMOIXVRLCDSZ,O=C(CN1CCCc2ccccc21)N/N=C/c1ccccc1,geom_drugs,True,batch2,-5.259124755859375,0.2261508107185363,4.682879447937012,5.2101335525512695,1.0316685438156128,0.9973046779632568,0.9206330180168152,0.7716982960700989,0.4545454680919647,1.0,2.0317306518554688,0.0,0.0,4.9956955909729,0.4109198749065399,0.0,0.2142848968505859,0.0,0.0,8.0,15.0,2.0,0.0,0.0,0.1517803817987442,-5.259124755859375
QLEOTCJWCBDBGT-UHFFFAOYSA-O,QLEOTCJWCBDBGT,C=CCc1ccc(OCCC[NH2+]Cc2ccccc2)c(OC)c1,geom_drugs,True,batch2,-5.109663009643555,0.3071156740188598,0.7967494130134583,1.7398979663848877,3.3322179317474365,1.1342508792877195,1.0,1.0,0.6521739363670349,0.0,2.1998023986816406,0.0,0.1261417269706726,3.968559741973877,0.493163526058197,0.1462148427963256,0.3916907012462616,0.0,0.0,11.0,25.0,3.0,3.0,0.0,0.1878218948841095,-5.109663009643555
QRYHWQWQPOBQIB-UHFFFAOYSA-N,QRYHWQWQPOBQIB,COC(=O)Cn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch2,-4.399531364440918,0.2590166628360748,3.3066000938415527,3.8823142051696777,1.4756954908370972,1.041032314300537,1.0,0.7198113203048706,0.625,2.0,1.928200006484985,0.0,0.0585847869515419,3.7976675033569336,0.3490973114967346,0.0640572160482406,0.8507642149925232,0.0,0.0,6.0,13.0,7.0,2.0,0.6002500057220459,0.227281704545021,-4.399531364440918
QSBKHLSLBKPGBU-UHFFFAOYSA-N,QSBKHLSLBKPGBU,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccs1,geom_drugs,True,batch2,-3.7501187324523926,0.1673951297998428,5.073659420013428,4.465065956115723,0.2499342262744903,1.0255483388900757,0.6952791213989258,0.5463443398475647,0.3636363744735718,1.0,2.0182905197143555,0.0,0.0,6.219670295715332,0.4921481013298034,0.0,0.6688052415847778,0.0,0.0,7.0,10.0,2.0,3.0,0.0,0.106510616838932,-3.7501187324523926
QSCQUMFARRUPMI-UHFFFAOYSA-N,QSCQUMFARRUPMI,Cc1ccccc1C(=O)NC(=S)Nc1ccccc1[N+](=O)[O-],geom_drugs,True,batch2,-5.071306228637695,0.251377135515213,3.1601600646972656,4.066821575164795,2.8246424198150635,0.9591684341430664,1.0,0.8714034557342529,0.5909090638160706,1.0,1.967576622962952,0.0,0.0,7.543921947479248,0.0,0.0,0.347021609544754,0.0,0.0,4.0,16.0,3.0,1.0,0.2022500038146972,0.1495143175125122,-5.071306228637695
QSGJWXJYQPHOAM-UHFFFAOYSA-N,QSGJWXJYQPHOAM,O=S1(=O)CC(NCc2ccccc2)C(Nc2ccccc2)C1,geom_drugs,True,batch2,-5.642092704772949,0.2229640334844589,4.6763529777526855,5.95732307434082,2.1978306770324707,1.0305089950561523,0.9588425755500792,0.8714034557342529,0.4545454680919647,2.0,1.6733224391937256,0.0,0.0,7.181810855865479,0.0,0.0,0.5516927242279053,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1637572646141052,-5.642092704772949
QSIWZLHMPOYWQD-UHFFFAOYSA-N,QSIWZLHMPOYWQD,CN(C)C(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])c1ccccc1,geom_drugs,True,batch2,-6.64923095703125,0.2691790461540222,1.6655306816101074,3.106897592544556,2.929541110992432,1.0881720781326294,1.0,1.0,0.7916666865348816,2.0,2.02178692817688,0.0,0.0848367810249328,4.480408668518066,0.4636690616607666,0.1278158873319625,1.0,0.0,0.0,4.0,19.0,7.0,3.0,0.6916666626930237,0.2722145020961761,-6.64923095703125
QSJFNSJIAGQLGZ-UHFFFAOYSA-N,QSJFNSJIAGQLGZ,N#Cc1ccccc1NC(=O)CN1CC=C(c2ccccc2)CC1,geom_drugs,True,batch2,-5.738287448883057,0.2876536250114441,4.1852617263793945,2.9870834350585938,2.342612266540528,1.0794838666915894,1.0,1.0,0.5,1.0,1.8931424617767327,0.0,0.1032115146517753,2.746022224426269,0.913393259048462,0.1086687594652175,1.0,2.0,1.7700897455215454,7.0,20.0,1.0,2.0,0.0,0.1089074537158012,-5.738287448883057
QSKDTNDRVVHQQF-UHFFFAOYSA-N,QSKDTNDRVVHQQF,CC1Cc2ccccc2N1CC(=O)NC(=O)NC1CCCC1,geom_drugs,True,batch2,-5.26224946975708,0.243159219622612,4.61297607421875,5.78607702255249,1.977107644081116,1.034093141555786,1.0,1.0,0.5454545617103577,1.0,1.952914476394653,0.0,0.0002718528849072,7.3968024253845215,0.0520751103758811,0.0444311499595642,0.0047466098330914,0.0,0.0,4.0,19.0,1.0,1.0,0.0048000002279877,0.1858565658330917,-5.26224946975708
QSKQVZWVLOIIEV-NSHDSACASA-O,QSKQVZWVLOIIEV,C[C@H]1CNCCC[NH+]1S(=O)(=O)c1cccc2cncc(F)c12,geom_drugs,True,batch2,-4.257148742675781,0.2915515899658203,3.907223701477051,5.049707412719727,2.3459889888763428,0.9898494482040404,1.0,0.8535974025726318,0.5454545617103577,0.0,2.437006950378418,0.0,0.0771651193499565,1.713503122329712,0.4567431807518005,0.1340705007314682,1.0,0.0,0.0,6.0,20.0,4.0,1.0,0.0466666668653488,0.2253731042146682,-4.257148742675781
QSMILYGBCDRGFC-UHFFFAOYSA-N,QSMILYGBCDRGFC,CCCN1CCN(CC(=O)Nc2nc3ccccc3s2)CC1,geom_drugs,True,batch2,-4.340299129486084,0.2923275530338287,4.659878253936768,5.427871227264404,3.017231702804565,1.054537653923035,1.0,0.9314277768135072,0.409090906381607,0.0,2.313253402709961,0.0,0.0895543098449707,4.419087886810303,0.3761754035949707,0.1298511922359466,1.0,0.0,0.0,7.0,23.0,2.0,0.0,0.0,0.1658224612474441,-4.340299129486084
QSNQOVVRCSWLNX-UHFFFAOYSA-N,QSNQOVVRCSWLNX,N#Cc1c(N)c(C#N)c(-c2ccc(O)cc2)c2c1CCCC2,geom_drugs,True,batch2,-3.670428276062012,0.186819925904274,5.833377838134766,5.388604164123535,-0.1762604564428329,0.9594265222549438,0.7019582986831665,0.6201061010360718,0.3636363744735718,0.0,2.272479057312012,0.0,0.0,1.4970555305480957,0.5096330642700195,0.0,1.0,0.0,0.0,5.0,11.0,1.0,1.0,0.1409583389759063,0.1283852308988571,-3.670428276062012
QSRAKGRKWAZBLN-UHFFFAOYSA-N,QSRAKGRKWAZBLN,CCN(CC)c1ccc(NC(=O)CCNC(=O)c2ccco2)cc1,geom_drugs,True,batch2,-5.435271739959717,0.2304364442825317,3.31778883934021,3.8212950229644775,3.4057886600494385,1.1251039505004885,1.0,1.0,0.5833333134651184,2.0,1.9022538661956787,0.0,0.0,8.34459114074707,0.0881706774234771,0.0,0.3465929627418518,0.0,0.0,5.0,22.0,3.0,3.0,0.1215000003576278,0.1102604418992996,-5.435271739959717
QSUTWAFUDBMSAA-UHFFFAOYSA-N,QSUTWAFUDBMSAA,CN(C)c1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1,geom_drugs,True,batch2,-6.18093729019165,0.2511859536170959,2.712883234024048,3.8220739364624015,2.1012470722198486,1.0656057596206665,1.0,1.0,0.7272727489471436,1.0,1.7806991338729858,0.0,0.021263537928462,5.201043605804443,0.0,0.1157213374972343,0.355989396572113,0.0,0.0,8.0,27.0,3.0,1.0,0.0,0.1180735602974891,-6.18093729019165
QSWWVPTUDPLALI-UHFFFAOYSA-O,QSWWVPTUDPLALI,CC1CCCC(C)[NH+]1CC(O)COCC1COc2ccccc2O1,geom_drugs,True,batch2,-6.1088056564331055,0.2409024387598037,1.7832860946655271,2.95512318611145,3.0681326389312744,1.1822795867919922,1.0,1.0,0.6666666865348816,1.0,1.6764051914215088,0.0,0.0017679401207715,6.877647399902344,0.2293707579374313,0.1039838045835495,0.3142069876194,0.0,0.0,3.0,22.0,4.0,4.0,0.0,0.4090738296508789,-6.1088056564331055
QSYFDIUVXGGGDZ-UHFFFAOYSA-N,QSYFDIUVXGGGDZ,CC(C)(C)NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,geom_drugs,True,batch2,-6.0157551765441895,0.2301283180713653,2.5410919189453125,2.376573324203491,3.3501930236816406,1.175168514251709,1.0,1.0,0.625,2.0,1.9432764053344729,0.0,0.0,2.716088056564331,0.0,0.0,0.7571778297424316,1.0,0.6298596262931824,6.0,22.0,4.0,1.0,0.2161904722452163,0.2143018245697021,-6.0157551765441895
QTAQJQYXYYQCIM-UHFFFAOYSA-N,QTAQJQYXYYQCIM,Cc1ccc(CN2CCN(Cc3ccccn3)CC2CCO)cc1,geom_drugs,True,batch2,-5.673960208892822,0.270221471786499,3.4829769134521484,4.345687389373779,2.119434833526612,1.1651899814605713,1.0,1.0,0.5416666865348816,1.0,1.86679208278656,0.0,0.0667916312813758,4.794666290283203,0.4405133426189422,0.1261305958032608,1.0,0.0,0.0,5.0,23.0,3.0,0.0,0.0,0.0868224501609802,-5.673960208892822
QTBFOZSBQFIGBN-UHFFFAOYSA-N,QTBFOZSBQFIGBN,COCCN(CCOc1cc(C)cc(C)c1)Cc1ccc(Cl)cc1,geom_drugs,True,batch2,-4.534911632537842,0.2853347361087799,3.396022081375122,4.273613452911377,2.131934404373169,1.202838659286499,1.0,1.0,0.5833333134651184,0.0,2.269911527633667,0.0,0.0783834010362625,4.139522552490234,0.4244991838932037,0.0977377593517303,1.0,0.0,0.0,6.0,26.0,2.0,1.0,0.0,0.2003946453332901,-4.534911632537842
QTFYEZQJZCOOLL-JXMROGBWSA-N,QTFYEZQJZCOOLL,O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1O,geom_drugs,True,batch2,-4.597290515899658,0.2425544261932373,4.829150676727295,5.274264812469482,3.1383371353149414,0.9587383270263672,0.9643957614898682,0.6201061010360718,0.5,1.0,1.858255743980408,0.0,0.0,2.983480215072632,0.1784521639347076,0.0,0.3585602343082428,0.0,0.0,2.0,11.0,3.0,2.0,0.0170000009238719,0.1363558322191238,-4.597290515899658
QTJFARSYXCCCNU-UHFFFAOYSA-N,QTJFARSYXCCCNU,Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl,geom_drugs,True,batch2,-6.598040580749512,0.240728810429573,2.778031587600708,3.6353800296783447,3.221259355545044,1.1026523113250732,1.0,0.8689863085746765,0.625,1.0,1.9751524925231927,0.0,0.0,7.343535900115967,0.053685937076807,0.0,0.498403400182724,0.0,0.0,2.0,13.0,4.0,1.0,0.2501904666423797,0.2425080090761184,-6.598040580749512
QTJLJMNEZPZJLU-UHFFFAOYSA-N,QTJLJMNEZPZJLU,CCCN(CC1CC1)c1nc(N)c2c(N)nc(OC)cc2c1C#N,geom_drugs,True,batch2,-3.896879196166992,0.1491084098815918,5.644330024719238,6.465376853942871,2.062927484512329,1.1009318828582764,0.673404335975647,0.5504130125045776,0.2916666567325592,2.0,1.856750249862671,0.0,0.0,8.777000427246094,0.0,0.0,0.8180245757102966,0.0,0.0,2.0,12.0,2.0,2.0,0.2575238049030304,0.2436473965644836,-3.896879196166992
QTKRLZDSHXZXNP-IIYDPXPESA-N,QTKRLZDSHXZXNP,O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2,geom_drugs,True,batch2,-4.990479946136475,0.2777073383331299,4.628479480743408,4.652279376983643,0.6117976903915405,0.9489606022834778,1.0,0.94516521692276,0.5454545617103577,1.0,1.775259017944336,0.0,0.054105956107378,4.272206783294678,0.0,0.1442428529262542,0.3655039668083191,0.0,0.0,5.0,18.0,2.0,1.0,0.0185000002384185,0.1325663328170776,-4.990479946136475
QTPNDVHMXHRTQJ-UHFFFAOYSA-N,QTPNDVHMXHRTQJ,CCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,geom_drugs,True,batch2,-5.879881381988525,0.2350735068321228,4.131096363067627,4.842257976531982,2.25877332687378,1.00662362575531,1.0,0.5463443398475647,0.5909090638160706,2.0,1.917743682861328,0.0,0.0,1.7259622812271118,0.3896908164024353,0.0,0.8600961565971375,0.0,0.0,4.0,10.0,6.0,2.0,0.6128571629524231,0.1794434934854507,-5.879881381988525
QTQMVTBFHUBMEZ-DJKKODMXSA-N,QTQMVTBFHUBMEZ,COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,geom_drugs,True,batch2,-4.914402961730957,0.2583111822605133,2.8419346809387207,4.075610637664795,2.756917715072632,0.9783512353897096,1.0,0.8195165395736694,0.5,0.0,2.407386302947998,0.0,7.182627541624242e-06,8.386780738830566,0.0,0.011973911896348,0.6530508399009705,0.0,0.0,3.0,14.0,3.0,1.0,0.13966666162014,0.1497526168823242,-4.914402961730957
QTSLOJNPZCUYHZ-UHFFFAOYSA-N,QTSLOJNPZCUYHZ,FC(F)(F)c1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1,geom_drugs,True,batch2,-6.204362869262695,0.2438822537660598,0.9248967170715332,1.8819836378097528,2.809319972991944,1.1171326637268066,1.0,1.0,0.625,1.0,2.00879168510437,0.0,0.0074607064016163,4.563724040985107,0.6433840394020081,0.0118767861276865,0.5038225054740906,0.0,0.0,2.0,22.0,3.0,2.0,0.0,0.1403214335441589,-6.204362869262695
QTSRZGPCSXQDEZ-UHFFFAOYSA-N,QTSRZGPCSXQDEZ,CC(=O)c1cccc(NC(=S)N2c3ccccc3CC2C)c1,geom_drugs,True,batch2,-5.158760070800781,0.2161837369203567,5.114220142364502,6.180496692657471,1.7422895431518557,1.0208171606063845,0.8891026377677917,0.7457547783851624,0.4545454680919647,1.0,1.7968614101409912,0.0,0.0,6.945714473724365,0.1347438395023346,0.0,0.4982805848121643,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.1528424322605133,-5.158760070800781
QTVIIIUDUBHPGZ-UHFFFAOYSA-N,QTVIIIUDUBHPGZ,Nc1cccc2c1C(=O)N(CCOc1ccc(F)cc1)C2=O,geom_drugs,True,batch2,-6.443254470825195,0.2619937360286712,0.6458703875541687,1.5301182270050049,2.9361250400543213,0.9151827692985536,1.0,0.9670400023460388,0.7272727489471436,1.0,1.858631491661072,0.0,0.0,3.436335325241089,0.0,0.0,0.0996621921658515,0.0,0.0,3.0,17.0,5.0,2.0,0.2105000019073486,0.1458465009927749,-6.443254470825195
QTYDYRBJLPMSGO-UHFFFAOYSA-N,QTYDYRBJLPMSGO,Cc1ccc(C(=O)NNC2=Nc3cc([N+](=O)[O-])ccc3OC2)cc1,geom_drugs,True,batch2,-5.844529628753662,0.2147783935070037,5.501487255096436,6.686305999755859,3.203129529953003,0.9970752596855164,0.9150460958480836,0.7716982960700989,0.4166666567325592,2.0,1.8745546340942385,0.0,0.0,10.776911735534668,0.0,0.0,0.1484019309282302,0.0,0.0,4.0,15.0,2.0,0.0,0.1910833269357681,0.1589291095733642,-5.844529628753662
QTYNOGHLGAXYIX-UHFFFAOYSA-N,QTYNOGHLGAXYIX,COc1cccc(C(C)NC(=S)NCc2ccc(Cl)cc2)c1,geom_drugs,True,batch2,-5.746484279632568,0.2413142919540405,4.02007532119751,5.175436496734619,2.622232437133789,1.0755268335342407,1.0,0.949233889579773,0.5,1.0,1.90027117729187,0.0,0.0,5.935713291168213,0.1349967420101165,0.0,0.6504957675933838,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.1762577295303344,-5.746484279632568
QTZDDMQEGWJHAG-UHFFFAOYSA-N,QTZDDMQEGWJHAG,O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)c(Cl)c1,geom_drugs,True,batch2,-6.097469329833984,0.2404606938362121,2.0061750411987305,3.1078884601593018,2.260756254196167,1.1227813959121704,1.0,1.0,0.6666666865348816,1.0,1.9817087650299072,0.0,0.0,5.222933292388916,0.1662382930517196,0.0,0.7429078817367554,0.0,0.0,9.0,21.0,4.0,3.0,0.0,0.233441561460495,-6.097469329833984
QTZNRBYAOHYIMB-UHFFFAOYSA-N,QTZNRBYAOHYIMB,CN1CCC(N(C)C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,geom_drugs,True,batch2,-6.988949775695801,0.2693703770637512,2.473526954650879,3.334512233734131,2.1603922843933105,1.111053705215454,1.0,1.0,0.5833333134651184,1.0,2.0478386878967285,0.0,0.0639271736145019,3.728369951248169,0.2229928523302078,0.1370965540409088,0.4220700562000274,0.0,0.0,9.0,26.0,4.0,3.0,0.103333331644535,0.1415692567825317,-6.988949775695801
QTZNSIVZVKLFPI-UHFFFAOYSA-N,QTZNSIVZVKLFPI,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCCCC3)cc12,geom_drugs,True,batch2,-5.849713325500488,0.2401127368211746,4.390320301055908,5.288190841674805,3.202434539794922,1.180731177330017,1.0,1.0,0.5,1.0,1.9985746145248413,0.0,3.3216949759662384e-06,9.49582576751709,0.0,0.1336496323347091,0.497975081205368,0.0,0.0,10.0,22.0,1.0,2.0,0.0,0.2214139103889465,-5.849713325500488
QUCUKBVGXDLKLZ-UHFFFAOYSA-N,QUCUKBVGXDLKLZ,CC(C)N1CCN(c2ccncc2S(=O)(=O)N2CCOCC2)CC1,geom_drugs,True,batch2,-4.563525199890137,0.2505777776241302,3.8484511375427246,4.457923412322998,1.381941795349121,1.1575053930282593,1.0,0.8754721879959106,0.5833333134651184,0.0,2.1088898181915283,0.0,0.0008391677984036,7.346340656280518,0.1309427767992019,0.1234502419829368,0.6278640031814575,0.0,0.0,6.0,19.0,5.0,1.0,0.0711904764175415,0.2330547422170639,-4.563525199890137
QUELKNWCLXOHQR-UHFFFAOYSA-N,QUELKNWCLXOHQR,COc1ccc(NC(=S)NC(C)c2ccncc2)cc1OC,geom_drugs,True,batch2,-4.9153547286987305,0.2330268174409866,3.601109266281128,4.374643802642822,3.026464462280273,1.0342652797698977,1.0,0.8973469734191895,0.5909090638160706,2.0,1.874712586402893,0.0,0.0,5.226118564605713,0.144418254494667,0.0,0.9352123737335204,0.0,0.0,6.0,18.0,3.0,3.0,0.0,0.2875528633594513,-4.9153547286987305
QUHQDIBTGMUZLX-UHFFFAOYSA-N,QUHQDIBTGMUZLX,O=C(OCCCN1CCCC1)C1(c2ccccc2)CCCC1,geom_drugs,True,batch2,-5.979944705963135,0.2585873603820801,0.8682386875152588,2.115103006362915,3.22388768196106,1.0925017595291138,1.0,1.0,0.7727272510528564,1.0,1.8642935752868648,0.0,0.0392780676484108,3.373316526412964,0.0,0.0791482850909233,0.5444939732551575,0.0,0.0,9.0,31.0,2.0,1.0,0.0,0.131578266620636,-5.979944705963135
QUKWEGYBVDQTAW-UHFFFAOYSA-N,QUKWEGYBVDQTAW,FC(F)(F)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1,geom_drugs,True,batch2,-5.687627792358398,0.2444972097873687,4.37883186340332,3.55259370803833,0.0724346414208412,0.9719282984733582,0.9333195090293884,0.845880389213562,0.5454545617103577,0.0,2.1899096965789795,0.0,0.0042673223651945,2.1537044048309326,0.0246107149869203,0.0112213408574461,0.4891251921653747,0.0,0.0,5.0,15.0,1.0,2.0,0.0,0.2671082019805908,-5.687627792358398
QUMWHIDEOKVKDZ-UHFFFAOYSA-N,QUMWHIDEOKVKDZ,COc1cccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c1,geom_drugs,True,batch2,-5.728623390197754,0.2836058437824249,1.4622578620910645,2.3053314685821533,3.3697869777679443,1.0535340309143066,1.0,1.0,0.6818181872367859,0.0,2.2861883640289307,0.0,0.0700805112719535,3.322288990020752,0.2569019496440887,0.1406860202550888,0.2469832003116607,0.0,0.0,8.0,26.0,3.0,3.0,0.0,0.1291403323411941,-5.728623390197754
QUQHMYINPZYFHM-UHFFFAOYSA-N,QUQHMYINPZYFHM,CCOC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1,geom_drugs,True,batch2,-4.941900253295898,0.2416056990623474,3.6596696376800537,5.020165920257568,2.5205330848693848,1.0666379928588867,1.0,0.520400881767273,0.5416666865348816,1.0,1.7007328271865845,0.0,5.015604983782396e-05,8.415572166442871,0.0,0.0450571998953819,0.4427450895309448,1.0,0.2762107849121094,3.0,9.0,6.0,2.0,0.91525000333786,0.3572856485843658,-4.941900253295898
QUQVMRXOCJGBQI-UHFFFAOYSA-N,QUQVMRXOCJGBQI,CCCS(=O)(=O)C(=C1Nc2ccccc2N1)S(=O)(=O)CCC,geom_drugs,True,batch2,-5.89067268371582,0.2326032370328903,2.214219331741333,3.4134061336517334,2.531635999679565,1.0420072078704834,1.0,0.9014156460762024,0.7272727489471436,2.0,1.8335175514221191,0.0,0.0,2.3414175510406494,0.0,0.0,0.8618603348731995,0.0,0.0,9.0,20.0,6.0,0.0,0.5389999747276306,0.230432242155075,-5.89067268371582
QUSNKZSBKMIWHA-UHFFFAOYSA-N,QUSNKZSBKMIWHA,CCOC(=O)C1CCCN(CC(=O)Nc2cccc(C(C)=O)c2)C1,geom_drugs,True,batch2,-4.814109802246094,0.2607694268226623,4.392238616943359,4.414050102233887,1.7781511545181274,1.1302365064620972,1.0,1.0,0.5,2.0,1.8119362592697144,0.0,0.0675166025757789,2.71787977218628,0.6888901591300964,0.0715562254190445,0.5671457052230835,0.0,0.0,7.0,23.0,3.0,3.0,0.1309166699647903,0.1356430947780609,-4.814109802246094
QUTGYUVIYIAMNX-UHFFFAOYSA-N,QUTGYUVIYIAMNX,Cc1ccccc1CN(C)CC(=O)NC(C)CCc1ccccc1,geom_drugs,True,batch2,-4.680267810821533,0.2400748133659362,4.338759422302246,3.024586200714112,-0.3934773504734039,1.1958996057510376,1.0,1.0,0.5,1.0,2.090861558914185,0.0,0.0,4.813402652740479,0.4624731540679931,0.0,0.7838793396949768,0.0,0.0,10.0,22.0,1.0,1.0,0.0,0.1050339192152023,-4.680267810821533
QUTMYLGTZDYNQZ-UHFFFAOYSA-N,QUTMYLGTZDYNQZ,OCCN1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1,geom_drugs,True,batch2,-5.805706024169922,0.26491779088974,0.5900614261627197,2.306194543838501,2.9631457328796387,1.0232545137405396,1.0,1.0,0.7272727489471436,1.0,1.6395319700241089,0.0,0.0470763184130191,5.1810173988342285,0.4656099379062652,0.1255717575550079,0.7271806597709656,0.0,0.0,4.0,20.0,5.0,1.0,0.0781944468617439,0.2401840388774871,-5.805706024169922
QUTSVJYDOORMON-UHFFFAOYSA-N,QUTSVJYDOORMON,CCN1CCN(C(=O)Cn2ncc3c2-c2ccccc2OC3)CC1,geom_drugs,True,batch2,-5.428709983825684,0.3072093427181244,2.5597569942474365,3.5087099075317383,1.8594648838043213,1.0847598314285278,1.0,1.0,0.7083333134651184,0.0,2.207001209259033,0.0,0.1247335597872734,3.380737066268921,0.3349044620990753,0.1257563680410385,0.1736413389444351,0.0,0.0,9.0,26.0,5.0,2.0,0.0,0.2596365213394165,-5.428709983825684
QUYOJFWOZZATII-UHFFFAOYSA-N,QUYOJFWOZZATII,CCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,geom_drugs,True,batch2,-6.0838541984558105,0.2416068315505981,0.570304274559021,1.7179222106933594,3.0154595375061035,1.065921187400818,1.0,1.0,0.6818181872367859,1.0,1.9101871252059937,0.0,0.0,3.9768528938293457,0.6540307402610779,0.0,0.1483461111783981,0.0,0.0,9.0,22.0,4.0,2.0,0.1080000028014183,0.1535064429044723,-6.0838541984558105
QUZBRNGJOLBUIK-UHFFFAOYSA-N,QUZBRNGJOLBUIK,N#CCCn1cc(CNC2CCC(O)CC2)c2ccccc21,geom_drugs,True,batch2,-5.379690170288086,0.2747182846069336,4.281908988952637,4.0452375411987305,0.546111524105072,1.046107530593872,1.0,0.949233889579773,0.5454545617103577,2.0,1.8560948371887207,0.0,0.0940387174487114,4.365015983581543,0.3514043092727661,0.1320290714502334,0.9948921799659728,1.0,0.5745071768760681,8.0,20.0,3.0,3.0,0.012249999679625,0.1377361714839935,-5.379690170288086
QVAPLHWCWZKASO-UHFFFAOYSA-N,QVAPLHWCWZKASO,OC(C#CCN1CCCC1)(c1ccccc1)c1cccnc1,geom_drugs,True,batch2,-4.761213302612305,0.205210655927658,4.541183471679688,5.59201192855835,2.3941352367401123,1.021992802619934,0.8754252195358276,0.7935730814933777,0.4545454680919647,2.0,1.820830225944519,0.0,0.0056252656504511,6.838042259216309,0.0,0.1538697183132171,0.4857172071933746,1.0,0.4478045403957367,2.0,13.0,1.0,1.0,0.0,0.0903570279479026,-4.761213302612305
QVBUVVUISQWGIL-UHFFFAOYSA-N,QVBUVVUISQWGIL,CCOC(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1,geom_drugs,True,batch2,-4.282151222229004,0.2628616392612457,1.6491987705230713,2.796282291412353,2.2843096256256104,1.0381362438201904,1.0,0.7676295638084412,0.6363636255264282,1.0,1.8153653144836424,0.0,0.0445636548101902,2.743828535079956,0.7130654454231262,0.0469433553516864,0.3238811194896698,0.0,0.0,6.0,13.0,4.0,3.0,0.0990666672587394,0.1714996397495269,-4.282151222229004
QVFJHFRZOSHOSI-UHFFFAOYSA-N,QVFJHFRZOSHOSI,C#CCOc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1,geom_drugs,True,batch2,-4.736238479614258,0.2539018094539642,3.890329360961914,2.940922260284424,0.7270179390907288,1.02090322971344,1.0,0.94516521692276,0.4583333432674408,0.0,2.485565185546875,0.0,0.0,7.293736457824707,0.9636548161506652,0.0,0.8497210741043091,0.0,0.0,6.0,18.0,1.0,3.0,0.0949999988079071,0.1683153361082077,-4.736238479614258
QVHIFNJJGSUAQM-UHFFFAOYSA-N,QVHIFNJJGSUAQM,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1,geom_drugs,True,batch2,-5.632912635803223,0.2981993556022644,4.443007946014404,4.937404155731201,3.3947625160217285,1.1361147165298462,1.0,1.0,0.5,1.0,2.0746443271636963,0.0,0.1285838484764099,2.7750020027160645,0.6475908160209656,0.134523257613182,1.0,0.0,0.0,1.0,25.0,1.0,2.0,0.0,0.1882496476173401,-5.632912635803223
QVJVMNUTCGTBCH-UHFFFAOYSA-O,QVJVMNUTCGTBCH,CCOC(=O)c1oc2cccc(OCC(O)C[NH2+]C(C)C)c2c1C,geom_drugs,True,batch2,-5.009174346923828,0.232401043176651,3.798182487487793,5.019386291503906,2.409708261489868,1.1485878229141235,1.0,0.8973469734191895,0.5,2.0,2.014289140701294,0.0,0.0047818189486861,6.264593124389648,0.0,0.1000730916857719,0.2854093909263611,0.0,0.0,3.0,18.0,3.0,3.0,0.2125833332538604,0.2660483717918396,-5.009174346923828
QVLTULSRHPJRHI-UHFFFAOYSA-N,QVLTULSRHPJRHI,NNC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,geom_drugs,True,batch2,-5.961843967437744,0.2441713511943817,3.719137668609619,4.513197422027588,2.0622305870056152,1.0830967426300049,1.0,0.5682191252708435,0.5416666865348816,2.0,1.6049453020095823,0.0,0.029006203636527,5.1169209480285645,0.0,0.1453730762004852,0.436892956495285,0.0,0.0,3.0,8.0,5.0,1.0,0.5535714030265808,0.143349677324295,-5.961843967437744
QVNPHWFVUULIIZ-UHFFFAOYSA-O,QVNPHWFVUULIIZ,Cn1c(SCC[NH+]2CCCCC2)nnc1-c1ccccc1Br,geom_drugs,True,batch2,-6.519776344299316,0.2959423065185547,1.7214370965957642,2.9601078033447266,2.1396172046661377,1.1007884740829468,1.0,1.0,0.7272727489471436,0.0,2.347058057785034,0.0,0.1004057005047798,4.152946472167969,0.7021344304084778,0.1259954571723938,1.0,0.0,0.0,9.0,23.0,3.0,2.0,0.0,0.1753808259963989,-6.519776344299316
QVNQMZQYUISNCT-UHFFFAOYSA-N,QVNQMZQYUISNCT,O=C(NNC(=S)NCCCN1CCOCC1)c1ccncc1,geom_drugs,True,batch2,-5.326691150665283,0.2985807359218597,1.5358787775039673,1.4872368574142456,2.102468729019165,1.049060940742493,1.0,0.949233889579773,0.6818181872367859,1.0,1.8554812669754028,0.0,0.125148594379425,3.1165027618408203,0.5367233157157898,0.1253669112920761,1.0,0.0,0.0,5.0,20.0,5.0,3.0,0.2204761952161789,0.1301390677690506,-5.326691150665283
QVONDIKDXJVFGF-UHFFFAOYSA-N,QVONDIKDXJVFGF,Cn1c(NNC(=O)c2c(F)cccc2F)cc(=O)n(C)c1=O,geom_drugs,True,batch2,-6.105038166046143,0.2695411443710327,2.849407911300659,3.8295066356658936,2.6206860542297363,0.8955125212669373,1.0,0.6979365348815918,0.6363636255264282,2.0,1.8609153032302856,0.0,0.0240400321781635,1.7379499673843384,0.3271109461784363,0.041022390127182,0.6822940707206726,0.0,0.0,5.0,14.0,7.0,0.0,0.4188333451747894,0.2148979157209396,-6.105038166046143
QVPBVMNNKHOWNW-UHFFFAOYSA-N,QVPBVMNNKHOWNW,N#Cc1ccsc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1,geom_drugs,True,batch2,-6.1298828125,0.2565440833568573,2.827282667160034,2.5349819660186768,1.1238839626312256,1.082896113395691,1.0,1.0,0.6666666865348816,1.0,1.8493742942810056,0.0,0.0342681929469108,4.7269206047058105,0.0,0.1227606534957885,0.2827578783035278,0.0,0.0,8.0,26.0,4.0,4.0,0.2177777737379074,0.1168128252029419,-6.1298828125
QVRHBIWEJSNASF-YBFXNURJSA-N,QVRHBIWEJSNASF,CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)c(C)nn2C)cc1,geom_drugs,True,batch2,-4.982324123382568,0.2502842247486114,1.638917088508606,2.9917709827423096,3.1265246868133545,1.1431684494018557,1.0,1.0,0.5833333134651184,0.0,2.120173215866089,0.0,0.0,5.762062072753906,0.2266508340835571,0.0,0.3739674091339111,0.0,0.0,6.0,19.0,3.0,1.0,0.0209999997168779,0.2856290936470032,-4.982324123382568
QVVHVHAKOYPDKY-UHFFFAOYSA-N,QVVHVHAKOYPDKY,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1CC=CCC1,geom_drugs,True,batch2,-5.813361167907715,0.251984030008316,1.857086420059204,1.91877019405365,2.7540416717529297,1.047225832939148,1.0,1.0,0.8636363744735718,1.0,1.7533193826675415,0.0,0.0214130338281393,3.01810622215271,0.070296011865139,0.0431817658245563,0.8143631815910339,0.0,0.0,16.0,31.0,4.0,3.0,0.0617333315312862,0.7136350870132446,-5.813361167907715
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RAWHSNLAWGRMQI-UHFFFAOYSA-N,RAWHSNLAWGRMQI,CC1(C)CC(=O)C(C(O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1,geom_drugs,True,batch2,-6.290287494659424,0.2436546683311462,2.6345973014831543,3.880523920059204,2.250606775283813,1.0338637828826904,1.0,0.9192217588424684,0.6818181872367859,1.0,1.615283489227295,0.0,0.0013429515529423,7.041526317596436,0.12714783847332,0.107484646141529,0.2189786583185196,0.0,0.0,5.0,17.0,5.0,1.0,0.4509722292423248,0.2566272616386413,-6.290287494659424
RBFOVWBKOUSHJQ-UHFFFAOYSA-N,RBFOVWBKOUSHJQ,Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C,geom_drugs,True,batch2,-5.128997802734375,0.257309228181839,2.334010362625122,3.218109607696533,2.2082996368408203,0.9858924746513368,1.0,0.6817218661308289,0.6818181872367859,0.0,2.144806146621704,0.0,0.0,1.4548850059509275,0.5914968252182007,0.0,1.0,0.0,0.0,4.0,11.0,6.0,1.0,0.1829999983310699,0.2864582240581512,-5.128997802734375
RBGCGOVAQFWWJE-OBGWFSINSA-N,RBGCGOVAQFWWJE,Cc1ccccc1N/C(SCc1cccc(Br)c1)=C(/C#N)C(N)=O,geom_drugs,True,batch2,-3.997398376464844,0.2403540462255478,4.008281707763672,3.908744096755981,1.1167504787445068,1.1339927911758425,1.0,0.9192217588424684,0.5416666865348816,1.0,1.760972261428833,0.0,0.0,4.565028667449951,0.3055590093135834,0.0,1.0,0.0,0.0,6.0,16.0,3.0,2.0,0.2363750040531158,0.2062723040580749,-3.997398376464844
RBGIFSAQHMILLC-UHFFFAOYSA-N,RBGIFSAQHMILLC,CN(C)C(CNC(=O)Cc1cccc(C(F)(F)F)c1)c1ccco1,geom_drugs,True,batch2,-5.533605575561523,0.2627679705619812,0.6722681522369385,2.241831064224243,3.4242138862609863,1.0733762979507446,1.0,1.0,0.625,0.0,2.209298610687256,0.0,0.0253170896321535,1.5022695064544678,0.6499212384223938,0.0520420409739017,1.0,0.0,0.0,4.0,20.0,4.0,2.0,0.0,0.1421355903148651,-5.533605575561523
RBGJBTCSPSNVCP-UHFFFAOYSA-N,RBGJBTCSPSNVCP,COc1ccc(CN2CCN(Cc3ccccc3)CC2)c(OC)c1,geom_drugs,True,batch2,-4.977710247039795,0.2558881640434265,4.160552978515625,5.047290802001953,2.5241892337799072,1.1523727178573608,1.0,1.0,0.5416666865348816,0.0,2.382479667663574,0.0,0.012579970061779,5.639691352844238,0.2209969311952591,0.1114165857434272,0.4269993305206299,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.0895290747284889,-4.977710247039795
RBHVRUQWYXSOIH-UHFFFAOYSA-N,RBHVRUQWYXSOIH,S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccccc1,geom_drugs,True,batch2,-5.497410774230957,0.2407232373952865,3.2117760181427,2.6458561420440674,0.9762555360794068,1.1029964685440063,1.0,1.0,0.5909090638160706,1.0,1.9969247579574585,0.0,0.0,5.256934642791748,0.4975252449512481,0.0,0.6650148034095764,0.0,0.0,11.0,19.0,1.0,2.0,0.0,0.3265332281589508,-5.497410774230957
RBIKBCMUVKQJHW-UHFFFAOYSA-O,RBIKBCMUVKQJHW,O=C(CNCC1CCCCC1)Nc1ccc([NH+]2CCCCC2)cc1,geom_drugs,True,batch2,-5.6570258140563965,0.2634995579719543,1.9219064712524407,1.5876818895339966,1.614755153656006,1.2106953859329224,1.0,0.9970521926879884,0.5833333134651184,2.0,1.8766995668411253,0.0,0.0743316188454628,4.654002666473389,0.4236855804920196,0.1260989904403686,0.5127542018890381,1.0,0.4419451355934143,5.0,20.0,4.0,2.0,0.0,0.1237502172589302,-5.6570258140563965
RBIZGRHTTSFDPW-UHFFFAOYSA-N,RBIZGRHTTSFDPW,CN1CCC(C2(O)c3ccccc3CSc3sccc32)CC1,geom_drugs,True,batch2,-5.287659645080566,0.2763386964797973,4.273702621459961,3.52626633644104,1.9573988914489744,1.064344048500061,1.0,0.9014156460762024,0.4545454680919647,1.0,1.8809319734573364,0.0,0.0770635977387428,1.6957271099090576,0.2240324914455413,0.1356855779886245,1.0,1.0,0.9275543689727784,12.0,20.0,2.0,2.0,0.0,0.1860670000314712,-5.287659645080566
RBKLBFGNTPRCLY-UHFFFAOYSA-N,RBKLBFGNTPRCLY,O=C(NNC(=S)NCc1ccccc1)c1ccc(OC(F)F)cc1,geom_drugs,True,batch2,-5.559637546539307,0.2344290316104889,3.532911539077759,4.347605705261231,3.3111119270324707,1.0492043495178225,1.0,0.8211530447006226,0.5416666865348816,2.0,1.947447657585144,0.0,0.0048258458264172,2.290853261947632,0.8080410957336426,0.0059335520491003,0.8484981656074524,0.0,0.0,5.0,15.0,3.0,1.0,0.0239000003784894,0.3154435157775879,-5.559637546539307
RBNWQPAPYMXHBT-UHFFFAOYSA-N,RBNWQPAPYMXHBT,S=C(NCc1ccco1)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch2,-5.335795879364014,0.2441978901624679,1.9345073699951167,2.9308314323425293,3.138880729675293,1.016974925994873,1.0,1.0,0.7272727489471436,1.0,2.0848464965820312,0.0,0.0,4.574523448944092,0.344224601984024,0.0,0.1498670279979705,0.0,0.0,9.0,21.0,4.0,3.0,0.0,0.2124823778867721,-5.335795879364014
RBOZTPBFOKENOB-UHFFFAOYSA-N,RBOZTPBFOKENOB,CCCS(=O)(=O)N1CCN(Cc2ccccc2OCC)CC1,geom_drugs,True,batch2,-4.97001314163208,0.2605595886707306,3.0115058422088623,4.228317260742188,2.07393765449524,1.1063799858093262,1.0,1.0,0.6363636255264282,0.0,2.326982259750366,0.0,0.0219760499894619,5.133721351623535,0.0,0.1119351983070373,0.4141985476016998,0.0,0.0,4.0,26.0,4.0,0.0,0.0,0.1962504684925079,-4.97001314163208
RBPCOBANNCRIGB-UHFFFAOYSA-N,RBPCOBANNCRIGB,CCC(=O)Nc1nc2ccccc2n1CCN1CCOCC1,geom_drugs,True,batch2,-4.758359432220459,0.2493860870599746,4.32705020904541,5.147624492645264,1.7785730361938477,1.0215626955032349,0.98212867975235,0.7716982960700989,0.5,0.0,2.1559507846832275,0.0,0.0,5.728135585784912,0.4304604232311249,0.0,0.6626138091087341,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.2018250972032547,-4.758359432220459
RBPQKTVIWRPCBS-UHFFFAOYSA-N,RBPQKTVIWRPCBS,CC(NCc1ccc(S(N)(=O)=O)cc1)C(=O)NCc1ccccc1,geom_drugs,True,batch2,-6.621741771697998,0.2204671800136566,2.183342695236206,3.072197437286377,3.2119626998901367,1.1221792697906494,1.0,0.9970521926879884,0.625,3.0,1.764825463294983,0.0,0.0,3.538726091384888,0.6073064208030701,0.0,0.2661919891834259,0.0,0.0,4.0,20.0,4.0,1.0,0.4587777853012085,0.1965633630752563,-6.621741771697998
RBTZPKMTYLQNNY-UHFFFAOYSA-N,RBTZPKMTYLQNNY,Cc1cc(C)cc(NC(=O)Oc2ccccc2N2CCCCC2)c1,geom_drugs,True,batch2,-4.586587905883789,0.2453677803277969,3.8553292751312256,4.832032203674316,2.021740198135376,1.1239570379257202,1.0,0.9970521926879884,0.5,1.0,1.9270161390304563,0.0,0.0109322657808661,4.791452407836914,0.0,0.0411838330328464,0.5289193987846375,0.0,0.0,7.0,20.0,2.0,0.0,0.0,0.1733664721250534,-4.586587905883789
RBVMJKCDLYQNES-YOTIAXBGSA-N,RBVMJKCDLYQNES,CC(/C=C/c1ccco1)=N/NC(=O)CNc1ccccc1C,geom_drugs,True,batch2,-3.7779481410980233,0.2542924880981445,2.913990259170532,3.941298246383667,2.322902202606201,1.0157705545425415,1.0,0.8973469734191895,0.5909090638160706,0.0,2.223607301712036,0.0,0.0,3.826227903366089,0.3118185400962829,0.0,0.6330759525299072,0.0,0.0,4.0,18.0,4.0,1.0,0.0883999988436698,0.1558097451925277,-3.7779481410980233
RBXFMMUEXDBWDD-UHFFFAOYSA-N,RBXFMMUEXDBWDD,COc1ccc2[nH]cc(C(=O)CN3CCCC(C)(C)C3)c2c1,geom_drugs,True,batch2,-5.66642951965332,0.2687263488769531,0.4061766862869262,2.125598192214966,3.2243597507476807,1.0521290302276611,1.0,1.0,0.8636363744735718,0.0,2.189231634140014,0.0,0.0368830896914005,1.259463667869568,0.80711829662323,0.0945542305707931,1.0,0.0,0.0,11.0,25.0,3.0,3.0,0.0,0.1319148391485214,-5.66642951965332
RBXMSAUXWFTAFL-UHFFFAOYSA-N,RBXMSAUXWFTAFL,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccc(N(C)C)cc2)C1,geom_drugs,True,batch2,-4.62760066986084,0.1957995146512985,4.704835414886475,5.195076942443848,1.2753688097000122,1.1539498567581177,0.7635740637779236,0.7076653242111206,0.375,0.0,2.381561279296875,0.0,0.0104165915399789,6.390280723571777,0.4685788452625274,0.132671058177948,0.6485089659690857,0.0,0.0,1.0,12.0,1.0,0.0,0.0,0.1529667675495147,-4.62760066986084
RBXRGENTOVGZCS-UHFFFAOYSA-N,RBXRGENTOVGZCS,COc1ccc(NC(=O)C(NCC(C)C)c2ccccc2)cc1Cl,geom_drugs,True,batch2,-5.735775470733643,0.2232110798358917,3.908085584640503,4.751861095428467,2.3510937690734863,1.1616917848587036,1.0,0.8333140015602112,0.5,3.0,1.7968283891677856,0.0,0.0067348978482186,6.078762054443359,0.0,0.1069399490952491,1.0,0.0,0.0,2.0,15.0,3.0,3.0,0.0,0.1098130568861961,-5.735775470733643
RBYGUFHTZJFRDC-UHFFFAOYSA-N,RBYGUFHTZJFRDC,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C)CC1,geom_drugs,True,batch2,-4.779841423034668,0.3122018575668335,2.255584478378296,3.3181240558624268,3.141875028610229,1.0139068365097046,1.0,1.0,0.7727272510528564,0.0,2.2267446517944336,0.0,0.1283539980649948,2.5977425575256348,0.7599464058876038,0.1405369639396667,0.5638484954833984,0.0,0.0,11.0,27.0,5.0,3.0,0.0,0.1707644164562225,-4.779841423034668
RBZZGNUOXWZPBL-UHFFFAOYSA-O,RBZZGNUOXWZPBL,Cc1cccc(C)c1C(=NCCC[NH+](C)C)c1ccccc1,geom_drugs,True,batch2,-3.995414257049561,0.1779026687145233,4.669499397277832,4.62278938293457,0.7914737462997437,1.115756273269653,0.6979365348815918,0.6979365348815918,0.3181818127632141,0.0,2.1401937007904053,0.0,0.0063927858136594,6.69960880279541,0.6386427283287048,0.1365902423858642,0.3114901781082153,1.0,0.4300298690795898,10.0,12.0,0.0,1.0,0.0,0.1824316531419754,-3.995414257049561
RCAXOGAKRIRKAQ-UHFFFAOYSA-N,RCAXOGAKRIRKAQ,O=C(COc1ccc(Br)cc1Br)NC(=S)Nc1cccc(CO)c1,geom_drugs,True,batch2,-4.3667521476745605,0.2402749359607696,0.3099376261234283,2.013291358947754,3.270760059356689,1.1445448398590088,1.0,0.8706077933311462,0.625,1.0,1.903714179992676,0.0,0.0,6.540278911590576,0.1378867775201797,0.0,1.0,0.0,0.0,3.0,14.0,4.0,3.0,0.1412000060081482,0.1542252749204635,-4.3667521476745605
RCCOZGPWENYAKD-VQHVLOKHSA-N,RCCOZGPWENYAKD,CCNc1ccccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1=O,geom_drugs,True,batch2,-5.804642677307129,0.2426194101572036,2.6199841499328613,1.8676947355270384,1.1744409799575806,1.041691780090332,1.0,1.0,0.625,1.0,1.9212229251861568,0.0,0.0,8.06542682647705,0.8455941677093506,0.0,0.2715423703193664,0.0,0.0,8.0,21.0,3.0,0.0,0.0463000014424324,0.2128101885318756,-5.804642677307129
RCEXDMSLKSDCNR-UHFFFAOYSA-O,RCEXDMSLKSDCNR,CCOC(=O)C([NH3+])CSC1CC(=O)N(CCc2ccccc2)C1=O,geom_drugs,True,batch2,-5.881627559661865,0.2461908012628555,0.7384571433067322,2.2914092540740967,2.876965045928955,1.1437132358551023,1.0,1.0,0.6666666865348816,1.0,1.7418075799942017,0.0,0.0131339412182569,5.32219934463501,0.4874707460403442,0.0404931306838989,0.772057294845581,1.0,0.2994114756584167,7.0,23.0,4.0,2.0,0.3479999899864197,0.1049808636307716,-5.881627559661865
RCIHSUJVBOIIDR-UHFFFAOYSA-N,RCIHSUJVBOIIDR,CC(C(=O)NCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-5.553452014923096,0.2794139385223388,1.4491827487945557,2.204375028610229,3.1697475910186768,1.0224229097366333,1.0,1.0,0.6818181872367859,1.0,2.0476419925689697,0.0,0.0791593119502067,4.584423542022705,0.2294343411922454,0.1278195530176162,0.2103573083877563,1.0,0.9554129242897034,8.0,22.0,4.0,2.0,0.2353333383798599,0.1121267974376678,-5.553452014923096
RCIZVLCKZKNWCL-UHFFFAOYSA-N,RCIZVLCKZKNWCL,O=C(NC(=S)NCc1ccccc1)c1ccccc1[N+](=O)[O-],geom_drugs,True,batch2,-5.913053035736084,0.2508761584758758,1.446679949760437,2.7688751220703125,3.097775936126709,0.9619784951210022,1.0,0.7676295638084412,0.7272727489471436,1.0,1.9825295209884644,0.0,0.0,1.643166422843933,0.6144878268241882,0.0,0.8071947693824768,0.0,0.0,2.0,13.0,6.0,2.0,0.4045000076293945,0.1986551582813263,-5.913053035736084
RCJPUSOUOAULCR-UHFFFAOYSA-N,RCJPUSOUOAULCR,COc1ccccc1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O,geom_drugs,True,batch2,-3.9520418643951416,0.1642248183488845,5.68904447555542,4.780521392822266,0.5909987092018127,1.042351245880127,0.6460495591163635,0.6201061010360718,0.2916666567325592,0.0,2.130420446395874,0.0,0.0002816367486957,7.677567005157471,0.4845892488956451,0.042309608310461,0.3952923417091369,0.0,0.0,5.0,11.0,0.0,2.0,0.0,0.2545576691627502,-3.9520418643951416
RCLFLJSSFWROMF-UHFFFAOYSA-N,RCLFLJSSFWROMF,Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1,geom_drugs,True,batch2,-5.05003833770752,0.2404488623142242,2.5765490531921387,3.955660581588745,2.3064732551574707,1.1238996982574463,1.0,0.94516521692276,0.5416666865348816,1.0,1.8520902395248413,0.0,0.0,4.723891735076904,0.2437648028135299,0.0,0.5331584215164185,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1532367020845413,-5.05003833770752
RCPSBCNJFQYDLM-UHFFFAOYSA-O,RCPSBCNJFQYDLM,Cc1ccc(C(C)C)c(OCCC[NH+]2CCc3ccccc3C2)c1,geom_drugs,True,batch2,-5.480926990509033,0.2557189166545868,2.396566867828369,3.271078824996948,3.198533535003662,1.204444408416748,1.0,1.0,0.5833333134651184,1.0,2.0868887901306152,0.0,0.0347985550761222,4.913776397705078,0.0,0.1450357586145401,0.9039590358734132,0.0,0.0,12.0,29.0,2.0,1.0,0.0,0.401378184556961,-5.480926990509033
RCPZMLIOKSOKKV-UHFFFAOYSA-N,RCPZMLIOKSOKKV,Cc1cccc(OCc2nc(C#N)c(NCCN(C)C)o2)c1,geom_drugs,True,batch2,-5.431575298309326,0.2346378862857818,3.4232914447784424,4.471866130828857,2.8974385261535645,1.0238852500915527,1.0,0.8973469734191895,0.5454545617103577,2.0,1.907452940940857,0.0,0.0021078246645629,6.794346809387207,0.0470910370349884,0.1065522581338882,1.0,0.0,0.0,3.0,18.0,3.0,1.0,0.1193333342671394,0.2746491432189941,-5.431575298309326
RCRSUUKSJLBIGR-UHFFFAOYSA-N,RCRSUUKSJLBIGR,CC(NC(=S)NCCCN1CCOCC1)C1CC2CCC1C2,geom_drugs,True,batch2,-5.26853084564209,0.2879829108715057,1.223458170890808,2.675049066543579,3.1518146991729736,1.1575627326965332,1.0,1.0,0.7272727489471436,0.0,2.2198972702026367,0.0,0.0839622840285301,2.39206862449646,0.3576859831809997,0.0988452956080436,0.577366828918457,0.0,0.0,9.0,28.0,3.0,3.0,0.0,0.1759459674358368,-5.26853084564209
RCXHMFFBNAHDOE-UHFFFAOYSA-N,RCXHMFFBNAHDOE,CCN1CCCC1CNC(=O)c1cc2cc(OC)c(OC)cc2[nH]1,geom_drugs,True,batch2,-6.027722835540772,0.2825928628444671,1.7633025646209717,1.0985724925994873,2.474074125289917,1.127598524093628,1.0,1.0,0.7083333134651184,0.0,2.285856246948242,0.0,0.0715136677026748,3.3902084827423096,0.0,0.1443268656730651,0.713207483291626,0.0,0.0,8.0,26.0,4.0,5.0,0.0732222199440002,0.1987037807703018,-6.027722835540772
RCYYEBDCLOMNBE-UHFFFAOYSA-N,RCYYEBDCLOMNBE,CCc1c(C)nc(N)n2c(SCC(=O)N3CCCC(C)C3)nnc12,geom_drugs,True,batch2,-6.322508811950684,0.2403173744678497,3.576284646987915,3.186481714248657,0.8943012356758118,1.1385806798934937,1.0,1.0,0.625,1.0,1.8080923557281487,0.0,0.0,3.148470878601074,0.5004727840423584,0.0,0.8150118589401245,0.0,0.0,11.0,24.0,4.0,2.0,0.2800952494144439,0.2076129764318466,-6.322508811950684
RCZHPWCGDAVGHT-UHFFFAOYSA-N,RCZHPWCGDAVGHT,O=C(CCN1CCc2ccccc2C1)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch2,-5.283481121063232,0.3106037974357605,1.0895683765411377,1.487992525100708,3.3251824378967285,1.0605018138885498,1.0,1.0,0.6666666865348816,0.0,2.2702198028564453,0.0,0.1306829452514648,2.774931192398072,0.8807494044303894,0.1367213577032089,0.5830473899841309,1.0,0.7214283347129822,6.0,22.0,4.0,2.0,0.0,0.1500308364629745,-5.283481121063232
RCZNHSGISWOTDW-UHFFFAOYSA-N,RCZNHSGISWOTDW,Cc1cc(C)nc(N2CCC(C(=O)NCc3ccccc3)CC2)n1,geom_drugs,True,batch2,-5.385482311248779,0.2405018806457519,0.4299896657466888,1.931923270225525,3.326896905899048,1.1190824508666992,1.0,1.0,0.625,1.0,2.033818006515503,0.0,0.0,2.2095518112182617,0.696075439453125,0.0,0.6462579369544983,0.0,0.0,9.0,22.0,5.0,2.0,0.0,0.141447514295578,-5.385482311248779
RDADONJNEDTZDM-UHFFFAOYSA-O,RDADONJNEDTZDM,CC(C)(CNS(=O)(=O)c1ccc2c(c1)OCCO2)[NH+]1CCOCC1,geom_drugs,True,batch2,-5.300509929656982,0.2403047680854797,4.085356712341309,3.9565813541412354,0.4828093349933624,1.1402723789215088,1.0,1.0,0.5833333134651184,1.0,2.031496047973633,0.0,0.0,4.736596584320068,0.4027134776115417,0.0,0.535576343536377,0.0,0.0,15.0,24.0,5.0,2.0,0.2178571373224258,0.2211147546768188,-5.300509929656982
RDAMITSUPFEENV-UHFFFAOYSA-N,RDAMITSUPFEENV,CCOC(=O)N1CCC(NCCNC(=O)c2cccs2)CC1,geom_drugs,True,batch2,-5.946247577667236,0.2603788673877716,4.233059883117676,4.661757469177246,3.3975870609283447,1.0723440647125244,1.0,0.953302562236786,0.5454545617103577,3.0,1.7919367551803589,0.0,0.0866076722741127,3.60460352897644,0.3888876438140869,0.0902257040143013,1.0,0.0,0.0,4.0,22.0,4.0,3.0,0.1185555532574653,0.1937129646539688,-5.946247577667236
RDAVZBBEHBWAJU-UHFFFAOYSA-N,RDAVZBBEHBWAJU,Cc1ccccc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,geom_drugs,True,batch2,-5.532640933990479,0.3057097196578979,1.6002837419509888,0.9563530683517456,2.177539587020874,1.1112258434295654,1.0,1.0,0.7083333134651184,0.0,2.1723148822784424,0.0,0.1224642544984817,3.625143527984619,0.4319232702255249,0.1281249374151229,0.5187987089157104,0.0,0.0,11.0,25.0,4.0,1.0,0.0,0.1435136348009109,-5.532640933990479
RDBGRPXIQXRPBJ-UHFFFAOYSA-N,RDBGRPXIQXRPBJ,CC(C)(C)NCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch2,-5.700418949127197,0.2617258429527282,4.35437536239624,4.261819839477539,0.7510389089584351,1.102766990661621,1.0,0.9548940062522888,0.5909090638160706,1.0,1.745475172996521,0.0,0.0466642379760742,4.890524387359619,0.4883067011833191,0.0953397005796432,1.0,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1649622172117233,-5.700418949127197
RDGCEKNWNLUOHF-UHFFFAOYSA-N,RDGCEKNWNLUOHF,Cc1nonc1OCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch2,-5.637105941772461,0.2845813632011413,1.7937875986099243,3.2416000366210938,2.2818753719329834,1.0574049949645996,1.0,1.0,0.625,0.0,2.219391107559204,0.0,0.0725949928164482,4.371062278747559,0.3401733040809631,0.1022829264402389,0.6203985214233398,0.0,0.0,5.0,25.0,4.0,1.0,0.2797777652740478,0.1736985445022583,-5.637105941772461
RDHSGYGWVJJQLA-UHFFFAOYSA-O,RDHSGYGWVJJQLA,COc1ccc(S(=O)(=O)N2CC[NH+](C3CC4CCC3C4)CC2)cc1,geom_drugs,True,batch2,-6.160190582275391,0.265128344297409,1.2222607135772705,2.8371658325195312,2.8901071548461914,1.156473159790039,1.0,1.0,0.7083333134651184,0.0,2.337178945541382,0.0,0.0331622324883937,4.859375476837158,0.245270237326622,0.1320183128118515,0.4380768835544586,0.0,0.0,4.0,25.0,4.0,2.0,0.0,0.1821873635053634,-6.160190582275391
RDLHLPXIDOQCOT-UHFFFAOYSA-N,RDLHLPXIDOQCOT,CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1,geom_drugs,True,batch2,-5.120817184448242,0.2514976263046264,1.2392677068710327,1.3244048357009888,2.210998296737671,1.1660501956939695,1.0,0.9232904314994812,0.5416666865348816,0.0,2.25527024269104,0.0,0.0029686824418604,6.6821489334106445,0.1388750523328781,0.1230518668889999,0.6184077858924866,0.0,0.0,3.0,19.0,4.0,2.0,0.0,0.1687018871307373,-5.120817184448242
RDLPRIJTWMTJTH-UHFFFAOYSA-N,RDLPRIJTWMTJTH,O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(F)cc1,geom_drugs,True,batch2,-4.304435253143311,0.2125623822212219,5.423884868621826,5.847756385803223,3.19313645362854,1.0763297080993652,0.885080873966217,0.8235852122306824,0.375,1.0,1.963951587677002,0.0,0.0,8.143356323242188,0.0148654701188206,0.0,0.4100904762744903,0.0,0.0,1.0,17.0,1.0,0.0,0.0,0.2861833572387695,-4.304435253143311
RDLPVSKMFDYCOR-MHSSMOFYSA-N,RDLPVSKMFDYCOR,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)C2SC1,geom_drugs,True,batch2,-6.210341453552246,0.2614713907241821,3.038227081298828,4.017068862915039,1.7864222526550293,1.0908386707305908,1.0,0.8454599976539612,0.6666666865348816,2.0,1.702891826629639,0.0,0.0678342208266258,4.917215347290039,0.6424079537391663,0.1417796164751052,1.0,1.0,0.4321021735668182,8.0,16.0,6.0,4.0,0.7532857060432434,0.218960702419281,-6.210341453552246
RDLPVSKMFDYCOR-UEKVPHQBSA-N,RDLPVSKMFDYCOR,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,geom_drugs,True,batch2,-6.736180782318115,0.3126447796821594,0.9676841497421264,1.3177021741867063,2.838939905166626,1.0898064374923706,1.0,1.0,0.8333333134651184,0.0,2.1307830810546875,0.0,0.137060597538948,3.7959773540496826,0.8066463470458984,0.1497879028320312,0.396179735660553,2.0,1.416159749031067,8.0,21.0,7.0,4.0,0.8788333535194397,0.3480102717876434,-6.736180782318115
RDLPVSKMFDYCOR-UHFFFAOYSA-N,RDLPVSKMFDYCOR,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1,geom_drugs,True,batch2,-6.210341453552246,0.2615081071853637,3.038227081298828,4.017068862915039,1.7864222526550293,1.0890896320343018,1.0,0.8454599976539612,0.6666666865348816,2.0,1.702891826629639,0.0,0.0678342208266258,4.917215347290039,0.6424079537391663,0.1417796164751052,1.0,1.0,0.4321021735668182,8.0,16.0,6.0,4.0,0.7532857060432434,0.218960702419281,-6.210341453552246
RDMAZQLEECSFMF-UHFFFAOYSA-N,RDMAZQLEECSFMF,CC1CCN(c2ccc3nnc(CCC(=O)NC(C)C)n3n2)CC1,geom_drugs,True,batch2,-5.9232096672058105,0.240312397480011,3.962897300720215,3.106908082962036,0.0766999274492263,1.1392401456832886,1.0,1.0,0.5416666865348816,1.0,1.956980586051941,0.0,0.0,7.583691120147705,0.6593929529190063,0.0,0.5640782117843628,0.0,0.0,5.0,23.0,3.0,2.0,0.1101428568363189,0.1597987115383148,-5.9232096672058105
RDNWJKJQHDSESZ-UHFFFAOYSA-N,RDNWJKJQHDSESZ,CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2Cl)NC(=S)N1,geom_drugs,True,batch2,-4.665177345275879,0.2412750124931335,4.377405166625977,4.10141134262085,0.918828785419464,1.076960563659668,1.0,0.86733478307724,0.5416666865348816,1.0,2.0367300510406494,0.0,0.0,3.9064090251922607,0.398689717054367,0.0,0.2394175976514816,0.0,0.0,5.0,15.0,3.0,3.0,0.0604999996721744,0.1711834073066711,-4.665177345275879
RDTKMURVAJGERR-UHFFFAOYSA-N,RDTKMURVAJGERR,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2)CC1,geom_drugs,True,batch2,-5.878626346588135,0.2425509095191955,3.4713406562805176,4.506660461425781,3.0827527046203613,1.0430394411087036,1.0,1.0,0.5909090638160706,1.0,2.0867769718170166,0.0,0.0,2.722429275512696,0.0,0.0,0.3413572609424591,0.0,0.0,3.0,23.0,4.0,2.0,0.0,0.1271463185548782,-5.878626346588135
RDTSHXFZGDCQFM-UHFFFAOYSA-N,RDTSHXFZGDCQFM,N/C(=N\OC(=O)c1ccccc1Br)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-4.8290205001831055,0.2202029377222061,4.408486366271973,3.520742416381836,-0.0057958294637501,0.9452329874038696,0.8549148440361023,0.6201061010360718,0.5,1.0,1.8800700902938845,0.0,0.0051640435121953,6.160112380981445,0.5737593770027161,0.0461679548025131,0.9042742252349854,0.0,0.0,7.0,10.0,4.0,2.0,0.4554285705089569,0.2543034851551056,-4.8290205001831055
REAGPUZKAWDPPL-UHFFFAOYSA-N,REAGPUZKAWDPPL,C=CCn1c(SCCN2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch2,-5.89340353012085,0.2679459750652313,1.2828600406646729,2.684325695037842,2.901332378387451,1.1302939653396606,1.0,1.0,0.7916666865348816,0.0,2.343788146972656,0.0,0.0390212051570415,3.343589305877685,0.0,0.0784457176923751,0.410403162240982,0.0,0.0,11.0,29.0,4.0,2.0,0.1516190469264984,0.2363942861557006,-5.89340353012085
REAPZAKDUSEOSX-UHFFFAOYSA-N,REAPZAKDUSEOSX,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCCC3)C2)cc1,geom_drugs,True,batch2,-5.415817260742188,0.2505868077278137,1.902282476425171,3.015427827835083,3.307995319366455,1.151541233062744,1.0,0.9711086750030518,0.6666666865348816,0.0,2.1765213012695312,0.0,0.0007888058316893,7.379329204559326,0.1185021102428436,0.1242890879511833,0.276004284620285,0.0,0.0,4.0,19.0,5.0,1.0,0.0129166664555668,0.1709718853235244,-5.415817260742188
REBDERWHPLOIJQ-UHFFFAOYSA-N,REBDERWHPLOIJQ,COc1cccc(C2=NNC(=NCc3ccccc3)SC2)c1,geom_drugs,True,batch2,-5.269323348999023,0.2450525164604187,0.414802998304367,1.8577386140823364,3.3586983680725098,1.006853103637695,1.0,0.9929835200309752,0.6818181872367859,1.0,2.0961480140686035,0.0,0.0,0.5946389436721802,0.955544650554657,0.0,1.0,1.0,0.8496294021606445,3.0,18.0,3.0,1.0,0.0,0.0934548452496528,-5.269323348999023
REFQRQKUKTWIFL-UHFFFAOYSA-O,REFQRQKUKTWIFL,COc1cc(C)ccc1OCCCC[NH+]1CC(C)OC(C)C1,geom_drugs,True,batch2,-5.155538558959961,0.2599433958530426,1.5561094284057615,2.7662429809570312,2.1538984775543213,1.132874608039856,1.0,1.0,0.6818181872367859,0.0,2.3034355640411377,0.0,0.0212885346263647,5.263813495635986,0.2578196823596954,0.1234884113073349,0.2340127080678939,0.0,0.0,9.0,28.0,3.0,4.0,0.0,0.1887695044279098,-5.155538558959961
REHGUUIGBUBNNA-UHFFFAOYSA-N,REHGUUIGBUBNNA,NNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,geom_drugs,True,batch2,-5.187498569488525,0.2502399384975433,0.5860843062400818,2.092052936553955,3.3348522186279297,0.9657061100006104,1.0,1.0,0.7272727489471436,1.0,1.795871615409851,0.0,0.0,6.665944576263428,0.0,0.0,0.4063952565193176,0.0,0.0,7.0,22.0,3.0,0.0,0.2708333432674408,0.2314168512821197,-5.187498569488525
REHKMTKLKGINOV-UHFFFAOYSA-N,REHKMTKLKGINOV,COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,-5.572752475738525,0.3087115287780761,0.9763753414154052,2.25281310081482,3.218134880065918,1.1243298053741455,1.0,1.0,0.6666666865348816,0.0,2.232507705688477,0.0,0.1294825673103332,3.441251754760742,0.590497612953186,0.1313803941011428,1.0,0.0,0.0,4.0,24.0,4.0,1.0,0.0,0.2166764140129089,-5.572752475738525
REHMQQADKYVDHV-VXLYETTFSA-N,REHMQQADKYVDHV,CNC(=S)N/N=C/c1ccc(OCc2ccccc2)c(Br)c1,geom_drugs,True,batch2,-5.540109157562256,0.2521082162857055,2.620706558227539,1.70740807056427,2.506659507751465,1.0526164770126345,1.0,1.0,0.6818181872367859,0.0,2.225642681121826,0.0,0.0,6.628483295440674,0.8953330516815186,0.0,0.5750095844268799,0.0,0.0,7.0,24.0,1.0,1.0,0.0,0.1408140212297439,-5.540109157562256
REKZREGUTSIEOZ-UHFFFAOYSA-N,REKZREGUTSIEOZ,COc1ccc(NC(=S)NC(NC(C)=O)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-5.779085159301758,0.2304053753614425,1.307422161102295,2.761099100112915,2.724855899810791,1.1282581090927124,1.0,0.86733478307724,0.75,2.0,2.0926196575164795,0.0,0.0,0.6111265420913696,0.941480040550232,0.0,1.0,0.0,0.0,4.0,15.0,7.0,3.0,0.663979172706604,0.3658267855644226,-5.779085159301758
RELJWXRMRSZCTN-UHFFFAOYSA-N,RELJWXRMRSZCTN,Cc1cc(C)c(NC2=NCC(=O)N2C2CCCCC2)c(C)c1,geom_drugs,True,batch2,-5.306528091430664,0.2604427635669708,3.8739266395568848,4.359015464782715,1.7963173389434814,1.060989260673523,1.0,1.0,0.5909090638160706,1.0,2.07846999168396,0.0,0.0414758436381816,3.66445517539978,0.4006007313728332,0.0437740348279476,0.3689602613449096,0.0,0.0,10.0,23.0,4.0,0.0,0.0,0.276488184928894,-5.306528091430664
RELYLOXDCLSWTQ-UHFFFAOYSA-N,RELYLOXDCLSWTQ,CC(C)(C)C1CCC(N2CCN(c3ccccc3)CC2)CC1,geom_drugs,True,batch2,-6.406373500823975,0.2790640890598297,3.10007905960083,3.779975175857544,1.8204706907272337,1.1508244276046753,1.0,1.0,0.5909090638160706,0.0,2.3501522541046143,0.0,0.0640625059604644,4.063042640686035,0.4319540858268738,0.0771745666861534,0.9387169480323792,0.0,0.0,6.0,26.0,2.0,1.0,0.0,0.1645998507738113,-6.406373500823975
REQFRMWYNRMKSZ-UHFFFAOYSA-N,REQFRMWYNRMKSZ,COc1ccc(C(=O)NC(=S)NCCN2CCOCC2)cc1,geom_drugs,True,batch2,-4.94362735748291,0.2196494787931442,4.543396472930908,5.376647472381592,3.1082026958465576,1.0486021041870115,0.9094591736793518,0.7716982960700989,0.4545454680919647,1.0,1.88671875,0.0,0.0,5.039160251617432,0.1761829853057861,0.0,0.5960292816162109,0.0,0.0,3.0,15.0,2.0,1.0,0.0157222226262092,0.1671423614025116,-4.94362735748291
RERIJPPESJNIGQ-MDZDMXLPSA-N,RERIJPPESJNIGQ,O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCCC1,geom_drugs,True,batch2,-4.063269138336182,0.1937232911586761,5.175596714019775,5.592438697814941,3.005844593048096,1.093448042869568,0.81131911277771,0.7498234510421753,0.3333333432674408,1.0,1.8044856786727903,0.0,0.0,8.163474082946777,0.0123158218339085,0.0,0.3467296063899994,0.0,0.0,3.0,16.0,1.0,2.0,0.0,0.260101169347763,-4.063269138336182
REVOZCGJKCUAST-UHFFFAOYSA-N,REVOZCGJKCUAST,COc1ccc(NCC(O)COc2ccc(C(C)(C)C)cc2)cc1,geom_drugs,True,batch2,-5.64986515045166,0.2301321327686309,3.0281219482421875,2.3656039237976074,0.642871618270874,1.1740214824676514,1.0,1.0,0.5833333134651184,2.0,1.994532823562622,0.0,0.0,6.125518321990967,0.0,0.0,1.0,0.0,0.0,9.0,26.0,1.0,2.0,0.0,0.1973171383142471,-5.64986515045166
RFARKCRPSYYBOT-UHFFFAOYSA-N,RFARKCRPSYYBOT,CC1CCN(c2ccc(NC(=O)c3cccnc3)cc2)CC1,geom_drugs,True,batch2,-5.526989936828613,0.2440593838691711,1.1204859018325806,1.0819242000579834,3.197423934936523,1.018781304359436,1.0,1.0,0.5909090638160706,1.0,1.8296767473220823,0.0,0.0,3.025437593460083,0.6709433197975159,0.0,0.3427591919898987,1.0,0.9771581888198853,5.0,21.0,3.0,2.0,0.0,0.082844577729702,-5.526989936828613
RFAVZMIYSKIJAD-UHFFFAOYSA-N,RFAVZMIYSKIJAD,CCc1ccc(NC2=NC(C(=O)c3ccccc3)CC(=O)N2)cc1,geom_drugs,True,batch2,-5.7682390213012695,0.2416260093450546,3.356882095336914,2.0380513668060303,1.2866100072860718,1.065347671508789,1.0,1.0,0.5833333134651184,1.0,2.050403356552124,0.0,0.0,5.28892183303833,0.4343505799770355,0.0,0.3860051929950714,0.0,0.0,6.0,19.0,3.0,1.0,0.1055999994277954,0.149478867650032,-5.7682390213012695
RFFSQGPYUQWLHK-UHFFFAOYSA-N,RFFSQGPYUQWLHK,O=C(CC1CCCC1)N1CCCC(Nc2cccc(F)c2)C1,geom_drugs,True,batch2,-6.301945686340332,0.2418166100978851,3.1940085887908936,3.5028176307678223,1.652241587638855,1.0599570274353027,1.0,1.0,0.6363636255264282,1.0,1.831825613975525,0.0,0.0,2.387845039367676,0.8892217874526978,0.0,1.0,0.0,0.0,7.0,30.0,2.0,2.0,0.0,0.2161078155040741,-6.301945686340332
RFGHURDMUJCLHK-UHFFFAOYSA-N,RFGHURDMUJCLHK,Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-5.672671794891357,0.2590799629688263,3.32610297203064,4.128843784332275,1.9382129907608032,1.0084013938903809,1.0,1.0,0.5833333134651184,0.0,2.1761727333068848,0.0,0.0092604476958513,5.442829132080078,0.1238836944103241,0.0651355236768722,0.18071149289608,0.0,0.0,3.0,24.0,3.0,1.0,0.008166667073965,0.1107639148831367,-5.672671794891357
RFGVMSMYKRYONH-UHFFFAOYSA-N,RFGVMSMYKRYONH,O=[N+]([O-])c1ccc(CN2CCN(c3ncccn3)CC2)cc1,geom_drugs,True,batch2,-5.855872631072998,0.312568336725235,3.443037748336792,4.590683460235596,2.241416454315185,0.9652760028839112,1.0,1.0,0.5909090638160706,0.0,2.383784770965576,0.0,0.1161257848143577,3.994853019714356,0.4369581341743469,0.1359954923391342,0.6685382127761841,0.0,0.0,3.0,22.0,4.0,2.0,0.1466666609048843,0.1367864459753036,-5.855872631072998
RFICDTUWEKXGIT-UHFFFAOYSA-O,RFICDTUWEKXGIT,Cc1cccc(CN2CCC([NH+]3CC(C)OC(C)C3)CC2)c1,geom_drugs,True,batch2,-5.36926794052124,0.3025170266628265,0.7049288153648376,1.6235792636871338,2.910631895065308,1.1338207721710205,1.0,1.0,0.6363636255264282,0.0,2.3320703506469727,0.0,0.1159145310521125,3.137259721755981,0.3385567367076874,0.1160286590456962,0.3590655028820038,0.0,0.0,7.0,29.0,2.0,2.0,0.0,0.1038629040122032,-5.36926794052124
RFLMDZCYHCLEGJ-UHFFFAOYSA-N,RFLMDZCYHCLEGJ,CCN1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1,geom_drugs,True,batch2,-5.041747093200684,0.2471376657485962,1.3811891078948977,2.089947462081909,2.9648122787475586,1.1817634105682373,1.0,1.0,0.5416666865348816,1.0,1.9331812858581543,0.0,0.0156207885593175,6.079993724822998,0.3870926201343536,0.1242373436689376,1.0,0.0,0.0,6.0,25.0,1.0,1.0,0.0,0.1151768043637275,-5.041747093200684
RFMYFXPTGJOZNB-UHFFFAOYSA-N,RFMYFXPTGJOZNB,CCN(CC)C(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,geom_drugs,True,batch2,-6.815773963928223,0.2413311153650283,1.902319073677063,1.92520010471344,2.4446167945861816,1.0749247074127195,1.0,1.0,0.7727272510528564,1.0,1.8138198852539065,0.0,0.0,2.100904941558838,0.1806021630764007,0.0,0.7205913662910461,0.0,0.0,10.0,23.0,4.0,2.0,0.0,0.1909548491239547,-6.815773963928223
RFNOLKHNVFDWAD-UHFFFAOYSA-N,RFNOLKHNVFDWAD,CCOCCCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-],geom_drugs,True,batch2,-5.767081737518311,0.2410739362239837,3.021303415298462,2.347508430480957,1.6962834596633911,1.0849891901016235,1.0,1.0,0.625,1.0,2.0799925327301025,0.0,0.0,3.284313917160034,0.5732345581054688,0.0,0.6839921474456787,0.0,0.0,6.0,19.0,4.0,1.0,0.348166674375534,0.1539823710918426,-5.767081737518311
RFPORNYMJCWMJS-UHFFFAOYSA-N,RFPORNYMJCWMJS,CC(C)c1ccccc1OCCNC(=S)NC(=O)c1cccnc1,geom_drugs,True,batch2,-4.530405521392822,0.250396728515625,3.1769120693206787,3.902625322341919,2.239662408828736,1.1291756629943848,1.0,1.0,0.625,0.0,2.216751337051392,0.0,0.0,6.426751613616943,0.2521089017391205,0.0,0.3266723155975342,0.0,0.0,11.0,27.0,3.0,2.0,0.0324999988079071,0.1847085356712341,-4.530405521392822
RFPPJDMWKOEHNR-UHFFFAOYSA-N,RFPPJDMWKOEHNR,Cc1ccccc1CC1(CO)CCCN(Cc2ccccc2Cl)C1,geom_drugs,True,batch2,-6.38967752456665,0.2918493747711181,3.4370810985565186,4.55309534072876,2.91143798828125,1.189132571220398,1.0,1.0,0.625,1.0,1.7065763473510742,0.0,0.1150221675634384,3.361456155776977,0.4401118457317352,0.1157742142677307,1.0,0.0,0.0,6.0,28.0,1.0,2.0,0.0,0.1474058926105499,-6.38967752456665
RFTOLOSECVVYHS-PKNBQFBNSA-N,RFTOLOSECVVYHS,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2)cc1OC,geom_drugs,True,batch2,-5.399643898010254,0.2308609187602996,4.115426540374756,4.79150390625,2.9212210178375244,1.095139741897583,1.0,1.0,0.5,2.0,1.872619152069092,0.0,0.0,6.213984489440918,0.1745013445615768,0.0,0.3245630860328674,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.5053991079330444,-5.399643898010254
RFTWGDGBJJMPDA-UHFFFAOYSA-N,RFTWGDGBJJMPDA,Cc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)c(Cl)cc12,geom_drugs,True,batch2,-4.433353424072266,0.2567315995693207,4.208236217498779,4.827892303466797,1.333281636238098,1.02738356590271,0.9313339591026306,0.7935730814933777,0.5,1.0,2.0895278453826904,0.0,0.0676555261015892,4.14160680770874,0.3276869058609009,0.0844436883926391,0.2868765592575073,0.0,0.0,5.0,12.0,2.0,2.0,0.0,0.2661110758781433,-4.433353424072266
RFTYOTCQYFISSA-UHFFFAOYSA-N,RFTYOTCQYFISSA,CCOC(=O)C(=NCCCN(C)C)NNc1ccc(Br)cc1,geom_drugs,True,batch2,-4.51276159286499,0.2346636056900024,2.0904157161712646,3.3477706909179688,2.581661462783813,1.1117419004440308,1.0,1.0,0.7727272510528564,3.0,1.95601749420166,0.0,0.0312662534415721,1.251251459121704,0.7130392789840698,0.0807973742485046,0.6864439845085144,0.0,0.0,9.0,26.0,6.0,2.0,0.0993333309888839,0.1726910024881363,-4.51276159286499
RFUDUKNTHZWRHH-UHFFFAOYSA-N,RFUDUKNTHZWRHH,CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2)c1,geom_drugs,True,batch2,-5.15431022644043,0.243792250752449,4.027574062347412,4.543757915496826,3.2986900806427,1.0224229097366333,1.0,1.0,0.5454545617103577,1.0,1.830777645111084,0.0,0.0,4.603714466094971,0.3278943598270416,0.0,0.786834180355072,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.1854311227798462,-5.15431022644043
RFWNAIHPSFALJL-UHFFFAOYSA-N,RFWNAIHPSFALJL,Cc1cccc(C)c1NC(=S)NC(=O)CCc1ccccc1,geom_drugs,True,batch2,-4.897891044616699,0.2220612466335296,4.467226982116699,3.9021406173706055,0.5859379172325134,1.0537347793579102,1.0,0.8973469734191895,0.5,3.0,1.776498556137085,0.0,0.0,6.352611064910889,0.3650997579097748,0.0,0.3115764558315277,0.0,0.0,11.0,17.0,1.0,2.0,0.0,0.1624066680669784,-4.897891044616699
RFWZESUMWJKKRN-UHFFFAOYSA-O,RFWZESUMWJKKRN,Cc1ccccc1N1CC[NH+](CCc2nnc3n2CCCC3)CC1,geom_drugs,True,batch2,-5.314999103546143,0.2890479862689972,3.501404285430908,3.318551540374756,0.8381100296974182,1.157132625579834,1.0,1.0,0.5416666865348816,0.0,2.2655489444732666,0.0,0.086324356496334,4.089781761169434,0.4984930157661438,0.1052185520529747,1.0,0.0,0.0,13.0,25.0,2.0,3.0,0.0,0.1139909997582435,-5.314999103546143
RGCINACDJOGPAJ-UHFFFAOYSA-N,RGCINACDJOGPAJ,OCCC1CN(Cc2nc3ccccc3[nH]2)CCN1C1CCCC1,geom_drugs,True,batch2,-6.262354850769043,0.2491192072629928,3.634804964065552,4.597995281219482,2.479311466217041,1.1545805931091309,1.0,0.9711086750030518,0.5416666865348816,1.0,1.929107546806336,0.0,0.0197867602109909,5.841187477111816,0.0,0.1131801456212997,1.0,1.0,0.3605450987815857,8.0,19.0,3.0,2.0,0.0,0.1906131505966186,-6.262354850769043
RGELYJOQVZPREK-UHFFFAOYSA-N,RGELYJOQVZPREK,Cc1nn(CC(=O)NCCN2CCOCC2)c(C)c1[N+](=O)[O-],geom_drugs,True,batch2,-5.243346214294434,0.25245001912117,3.903255224227905,5.061562538146973,2.138789892196656,1.0139068365097046,0.9464226365089417,0.6501182317733765,0.5,0.0,2.1279759407043457,0.0,0.0253373607993125,2.672917366027832,0.0,0.0543193891644477,0.7151309847831726,0.0,0.0,7.0,14.0,5.0,0.0,0.393796294927597,0.1344716697931289,-5.243346214294434
RGEUPYOVGJGCEF-UHFFFAOYSA-N,RGEUPYOVGJGCEF,CC[N+]1(CC)CC2=Cc3c(ccc4ccccc34)C(C)C2C1,geom_drugs,True,batch2,-6.22196102142334,0.2513678073883056,3.425801038742065,4.540256023406982,2.4237048625946045,1.073634386062622,1.0,1.0,0.6818181872367859,0.0,2.184411764144897,0.0,0.0,6.415143013000488,0.1933386176824569,0.0,0.545029878616333,0.0,0.0,5.0,24.0,0.0,0.0,0.0,0.1816689819097519,-6.22196102142334
RGFFXXFDZKRXEE-UHFFFAOYSA-N,RGFFXXFDZKRXEE,CC(C)(C)c1ccc(C(=O)NC(=S)NNC(=O)c2cccs2)cc1,geom_drugs,True,batch2,-4.505006790161133,0.2403564751148224,1.5448589324951172,2.892956018447876,3.19104552268982,1.1337060928344729,1.0,0.6679243445396423,0.625,1.0,2.032761812210083,0.0,0.0,1.9821821451187127,0.7417016625404358,0.0,0.3985127508640289,1.0,0.9855697751045228,6.0,11.0,5.0,3.0,0.1704999953508377,0.13941091299057,-4.505006790161133
RGMLPLCSNQEKLO-UHFFFAOYSA-N,RGMLPLCSNQEKLO,CC(C)CCNc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2,geom_drugs,True,batch2,-5.467795372009277,0.2518582344055176,3.8169291019439697,4.447004795074463,1.5099890232086182,1.1832257509231567,1.0,1.0,0.5416666865348816,0.0,2.131416320800781,0.0,0.0038976683281362,6.995937824249268,0.3160032629966736,0.1429742574691772,1.0,0.0,0.0,7.0,21.0,3.0,2.0,0.0,0.2299684882164001,-5.467795372009277
RGMPZENULCXXCI-UHFFFAOYSA-N,RGMPZENULCXXCI,Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)o1,geom_drugs,True,batch2,-6.16760778427124,0.2932242453098297,3.196075201034546,3.941608190536499,2.6914947032928467,1.058379888534546,1.0,1.0,0.5833333134651184,0.0,2.405861139297486,0.0,0.0918849185109138,4.213244438171387,0.5004913210868835,0.1187716871500015,1.0,0.0,0.0,6.0,22.0,4.0,3.0,0.0,0.1716030240058899,-6.16760778427124
RGNDVAVSFOQRDN-UHFFFAOYSA-N,RGNDVAVSFOQRDN,CCNC(=O)CC1C(=O)N(CC)C(=S)N1NC(=O)c1cccnc1,geom_drugs,True,batch2,-5.471386432647705,0.2408071011304855,4.295891284942627,3.65328049659729,2.934067487716675,1.0980645418167114,1.0,0.7238799929618835,0.5,1.0,1.8774305582046509,0.0,0.0,5.9332356452941895,0.4735216200351715,0.0,0.3492458462715149,0.0,0.0,5.0,15.0,5.0,1.0,0.3608333468437195,0.1796741634607315,-5.471386432647705
RHCFNTITLQSYKP-UHFFFAOYSA-N,RHCFNTITLQSYKP,CC(C)N(c1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1,geom_drugs,True,batch2,-2.5780184268951416,0.2504161596298218,1.0953418016433716,2.3394927978515625,2.972144365310669,1.1271398067474363,1.0,1.0,0.6666666865348816,0.0,2.333218574523926,0.0,0.0,2.151505470275879,0.6806434392929077,0.0,0.1542891263961792,1.0,0.4857491254806518,8.0,20.0,4.0,3.0,0.0,0.218651682138443,-2.5780184268951416
SDUAFRIOSFCUSC-LICLKQGHSA-N,SDUAFRIOSFCUSC,O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/N1CCCCCC1,geom_drugs,True,batch2,-6.060718059539795,0.2590235769748688,0.7643111348152161,2.1508584022521973,3.023820877075196,1.0558279752731323,1.0,1.0,0.75,0.0,2.129483938217163,0.0,0.015661584213376,4.335717678070068,0.2442145496606826,0.0432424135506153,0.7553905844688416,0.0,0.0,5.0,18.0,7.0,1.0,0.6391875147819519,0.1298986822366714,-6.060718059539795
SDWMHFRLYBCUOT-UHFFFAOYSA-N,SDWMHFRLYBCUOT,CN(C)CCNC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1,geom_drugs,True,batch2,-4.578114986419678,0.2659118771553039,5.26791524887085,6.275779247283936,2.7732229232788086,1.1686594486236572,1.0,0.9014156460762024,0.4166666567325592,2.0,1.822172164916992,0.0,0.0794676914811134,1.702773094177246,0.9380902647972108,0.1391806304454803,1.0,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.2221240997314453,-4.578114986419678
SDYGKGDJQJEEOM-UHFFFAOYSA-N,SDYGKGDJQJEEOM,COc1ccc(Cl)cc1NC(=O)CN1CCc2ccccc21,geom_drugs,True,batch2,-6.125715255737305,0.2457160204648971,3.105220317840576,4.351871490478516,2.680670976638794,0.999971330165863,1.0,1.0,0.5909090638160706,1.0,1.8420286178588867,0.0,0.0,4.672900199890137,0.0,0.0,0.263601690530777,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.2235565483570099,-6.125715255737305
SDYKVPDVLMSCES-UHFFFAOYSA-N,SDYKVPDVLMSCES,Cc1ccccc1OCC1Cc2c(nc(N)c(C#N)c2N)O1,geom_drugs,True,batch2,-5.7860870361328125,0.2515817582607269,3.2422823905944824,2.470989465713501,2.465820550918579,0.9580501914024352,1.0,1.0,0.6363636255264282,1.0,1.954084634780884,0.0,0.0,4.232826232910156,0.5543857216835022,0.0,0.6991779208183289,1.0,0.9982955455780028,11.0,21.0,2.0,3.0,0.262111097574234,0.1418508291244506,-5.7860870361328125
SDYXNBZAEHUNJL-UHFFFAOYSA-N,SDYXNBZAEHUNJL,CC1CCN(CCCNC(=O)c2n[nH]c(=O)c3ccccc23)CC1,geom_drugs,True,batch2,-5.377310276031494,0.2844401597976684,1.0128389596939087,2.455196619033813,3.189206600189209,1.1170178651809692,1.0,1.0,0.625,1.0,1.7701860666275024,0.0,0.097586303949356,2.2069733142852783,0.9436832070350648,0.1248686909675598,1.0,1.0,0.6805470585823059,9.0,21.0,5.0,2.0,0.2512499988079071,0.1683212369680404,-5.377310276031494
SDZVYGFKAVRKEX-UHFFFAOYSA-N,SDZVYGFKAVRKEX,O=C(NCCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],geom_drugs,True,batch2,-6.464070796966553,0.3007372319698334,0.7689417004585266,1.473981857299805,3.2782468795776367,1.0456486940383911,1.0,0.9970521926879884,0.625,0.0,2.1963701248168945,0.0,0.1073654443025589,4.028408050537109,0.5676771998405457,0.127460092306137,0.9352262020111084,0.0,0.0,11.0,20.0,5.0,3.0,0.565416693687439,0.1249033138155937,-6.464070796966553
SEBMTIQKRHYNIT-UHFFFAOYSA-O,SEBMTIQKRHYNIT,C[NH+]1CCC(=C2c3ccccc3CCc3cccnc32)CC1,geom_drugs,True,batch2,-4.6319732666015625,0.2641874551773071,4.346372604370117,5.070818901062012,1.7171998023986816,1.0352975130081177,0.9629113078117372,0.8754721879959106,0.409090906381607,0.0,2.387126207351685,0.0,0.0455390848219394,1.894861459732056,0.0,0.1394302994012832,1.0,0.0,0.0,3.0,19.0,1.0,1.0,0.0,0.2086188793182373,-4.6319732666015625
SEFNTVLUXLAZLP-UHFFFAOYSA-N,SEFNTVLUXLAZLP,Cc1nn(CC(=O)NNC(=S)Nc2ccccc2)c(C)c1[N+](=O)[O-],geom_drugs,True,batch2,-5.845471382141113,0.254258245229721,4.331357955932617,3.1161367893218994,-0.1801726222038269,1.0606451034545898,1.0,0.6979365348815918,0.5416666865348816,2.0,1.8940033912658687,0.0,0.0499266982078552,2.597517728805542,0.0,0.0546692907810211,0.7641217112541199,1.0,0.303658664226532,11.0,14.0,6.0,1.0,0.6013333201408386,0.2506038546562195,-5.845471382141113
SEKVKQCZTWXZKR-UHFFFAOYSA-N,SEKVKQCZTWXZKR,Cc1ccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)cc1,geom_drugs,True,batch2,-4.132989883422852,0.1340361386537552,5.603988170623779,6.15917444229126,1.58097505569458,1.024315357208252,0.5615062117576599,0.2950469851493835,0.3636363744735718,1.0,1.775153636932373,0.0,0.0,4.187360286712647,0.0,0.0,0.2608068883419037,0.0,0.0,1.0,4.0,3.0,2.0,0.0,0.182194098830223,-4.132989883422852
SELFRKXEGISOOF-UHFFFAOYSA-N,SELFRKXEGISOOF,O=C(Nc1ccnn1C1CCN(CC(O)CO)CC1)C1CCCC1,geom_drugs,True,batch2,-6.513395309448242,0.2383418381214141,2.7684245109558105,3.502149105072021,3.363101959228516,1.15486741065979,1.0,1.0,0.6666666865348816,3.0,1.76466166973114,0.0,0.0402848571538925,1.3501561880111694,0.6398425698280334,0.0947703048586845,0.469484269618988,2.0,1.0544838905334473,11.0,25.0,5.0,3.0,0.3645237982273102,0.2360940128564834,-6.513395309448242
SEONXVBLGCGMKL-UHFFFAOYSA-N,SEONXVBLGCGMKL,CCC(=O)NCCCNc1nc2c(C)cccc2cc1C#N,geom_drugs,True,batch2,-4.869840621948242,0.2239905744791031,3.876551866531372,4.716019630432129,1.4986605644226074,1.019698977470398,1.0,0.9192217588424684,0.5454545617103577,3.0,2.003357172012329,0.0,0.0,8.744393348693848,0.139156311750412,0.0,0.162381112575531,0.0,0.0,7.0,17.0,2.0,1.0,0.1187333315610885,0.5993804931640625,-4.869840621948242
SEOZFCANPOPHDT-UHFFFAOYSA-N,SEOZFCANPOPHDT,COC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1,geom_drugs,True,batch2,-4.127456665039063,0.2542453408241272,2.654288053512573,3.426706075668335,3.269481897354126,1.0722293853759766,0.9806836247444152,0.6938678622245789,0.5454545617103577,1.0,2.08538031578064,0.0,0.0392569415271282,2.357330799102783,0.6389439702033997,0.0468828082084655,0.4257191121578216,0.0,0.0,5.0,12.0,3.0,3.0,0.0,0.1744345277547836,-4.127456665039063
SEQLVUQDZYEKJB-UHFFFAOYSA-O,SEQLVUQDZYEKJB,CCN1CC[NH+](c2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)CC1,geom_drugs,True,batch2,-6.611843585968018,0.2523200511932373,1.8802651166915887,1.5551400184631348,3.10040545463562,1.1678565740585327,1.0,0.85518878698349,0.625,0.0,2.2554173469543457,0.0,0.0048122904263436,6.822175025939941,0.596030056476593,0.1278951615095138,0.3488229215145111,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.321691632270813,-6.611843585968018
SERDUVKJMOXJLH-UHFFFAOYSA-N,SERDUVKJMOXJLH,Cc1nnc(SCc2cc(=O)[nH]c(N3CCN(C)CC3)n2)s1,geom_drugs,True,batch2,-6.103658676147461,0.2569210529327392,0.7690994143486023,0.9716111421585084,2.8721368312835693,1.03194260597229,1.0,0.9970521926879884,0.7727272510528564,1.0,2.090782880783081,0.0,0.030568553134799,5.662289142608643,0.3125154376029968,0.1391689777374267,0.2678468525409698,0.0,0.0,7.0,20.0,5.0,1.0,0.2144047617912292,0.350220263004303,-6.103658676147461
SERHTTSLBVGRBY-UHFFFAOYSA-O,SERHTTSLBVGRBY,CCCC1(CCC)CCC2(CCN(CCC[NH+](CC)CC)C2)CC1,geom_drugs,True,batch2,-5.414957523345947,0.254273384809494,1.2396103143692017,1.8761359453201287,3.331881046295166,1.3830537796020508,1.0,1.0,0.625,1.0,1.9333748817443848,0.0,0.0317181125283241,4.836827754974365,0.0,0.1239448189735412,0.6038569211959839,0.0,0.0,11.0,37.0,1.0,1.0,0.0,0.1483995020389557,-5.414957523345947
SESBBJCQFFBCAQ-UHFFFAOYSA-O,SESBBJCQFFBCAQ,CCN1CC[NH+](CCCOc2ccccc2-c2ccccc2)CC1,geom_drugs,True,batch2,-5.775428295135498,0.2925892472267151,0.1196176633238792,1.7782597541809082,3.4202730655670166,1.1903942823410034,1.0,1.0,0.875,0.0,2.1595723628997803,0.0,0.0944505482912063,4.290429592132568,0.7800894975662231,0.1271459460258484,0.3876411914825439,0.0,0.0,18.0,36.0,3.0,2.0,0.0,0.7403073310852051,-5.775428295135498
SEUFBHGLOPINDD-UHFFFAOYSA-N,SEUFBHGLOPINDD,Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,geom_drugs,True,batch2,-5.491165637969971,0.2450315952301025,1.6461752653121948,2.954174757003784,3.184081077575684,1.007082462310791,1.0,0.94516521692276,0.5909090638160706,1.0,2.0387954711914062,0.0,0.0,4.896430015563965,0.1598382592201233,0.0,0.6592358946800232,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1973523944616317,-5.491165637969971
SEWBIHQFHZCAJE-FPLPWBNLSA-N,SEWBIHQFHZCAJE,CCOC(=O)NC(=O)/C(C#N)=C\Nc1sccc1C(=O)OC,geom_drugs,True,batch2,-4.077895641326904,0.2558770477771759,4.034059524536133,4.374424457550049,1.712938904762268,0.963211476802826,0.9588088393211364,0.6460495591163635,0.5,1.0,2.041367053985596,0.0,0.0344725400209426,4.232154846191406,0.4759286046028137,0.0449926443397998,1.0,0.0,0.0,5.0,12.0,3.0,3.0,0.359499990940094,0.5440393090248108,-4.077895641326904
SEZBPXGYGXVRJL-UHFFFAOYSA-N,SEZBPXGYGXVRJL,CCC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,-5.553306579589844,0.3051254153251648,0.8742415904998779,2.6014792919158936,2.927299737930298,1.1574480533599854,1.0,1.0,0.625,1.0,2.04750657081604,0.0,0.1442776918411255,3.111201524734497,0.5473529100418091,0.1445623785257339,1.0,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1435404568910598,-5.553306579589844
SEZGQWZDAFYNQP-UHFFFAOYSA-N,SEZGQWZDAFYNQP,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1C,geom_drugs,True,batch2,-5.302493095397949,0.232646957039833,4.857797145843506,4.4997968673706055,1.1379586458206177,1.0477992296218872,1.0,0.8973469734191895,0.4583333432674408,2.0,1.90457284450531,0.0,0.0007231986965052,6.606568336486816,0.6636736989021301,0.0131589993834495,0.5534217357635498,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1229409053921699,-5.302493095397949
SFCMHKMQHYHCNL-UHFFFAOYSA-N,SFCMHKMQHYHCNL,COc1cccc(OC)c1C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-4.581858158111572,0.3033415377140045,2.980179786682129,4.194105625152588,2.7607243061065674,1.0829534530639648,1.0,1.0,0.5833333134651184,0.0,2.183504581451416,0.0,0.1160434111952781,2.4863996505737305,0.746104896068573,0.1317980289459228,1.0,0.0,0.0,1.0,21.0,4.0,1.0,0.0,0.126453161239624,-4.581858158111572
SFCXZTUIPCMBFB-UHFFFAOYSA-N,SFCXZTUIPCMBFB,CCCCN1C2CCCC1CC(NC(=O)c1cccc(OC)c1)C2,geom_drugs,True,batch2,-5.618041038513184,0.2543512284755707,1.3355696201324463,2.586955547332764,3.3233137130737305,1.1898494958877563,1.0,1.0,0.7083333134651184,0.0,2.226907968521118,0.0,0.0094744181260466,5.693737983703613,0.0,0.0896958634257316,0.5455689430236816,0.0,0.0,3.0,25.0,3.0,2.0,0.0,0.1598181128501892,-5.618041038513184
SFDKOQRAGKIKDM-UHFFFAOYSA-N,SFDKOQRAGKIKDM,O=C1CC(c2ccco2)CC(O)=C1C=NCC1CCNCC1,geom_drugs,True,batch2,-6.99773645401001,0.2567873001098633,0.309343159198761,1.633634090423584,3.2225942611694336,1.0231398344039917,1.0,1.0,0.7272727489471436,0.0,2.3287558555603027,0.0,0.0067684217356145,6.305784702301025,0.0,0.1509411036968231,1.0,0.0,0.0,6.0,22.0,4.0,3.0,0.1977333277463913,0.1773636490106582,-6.99773645401001
SFESIDZANJVUFM-BMRADRMJSA-N,SFESIDZANJVUFM,C/C(NCC(C)(C)CN(C)C)=C(/C#N)C(=O)NCc1ccccc1,geom_drugs,True,batch2,-5.080016136169434,0.2549322545528412,0.9306306838989258,2.247828483581543,3.057976007461548,1.2063655853271484,1.0,1.0,0.625,0.0,2.1827657222747803,0.0,0.0108348745852708,5.893159866333008,0.0,0.1328465640544891,0.8692715764045715,0.0,0.0,11.0,20.0,4.0,2.0,0.1088000014424324,0.1628405153751373,-5.080016136169434
SFHKWMHJVSCOSC-UHFFFAOYSA-N,SFHKWMHJVSCOSC,CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12,geom_drugs,True,batch2,-4.604253768920898,0.2565000653266907,3.684028148651123,4.69042444229126,2.669182538986206,1.1333333253860474,1.0,1.0,0.5833333134651184,1.0,2.0045862197875977,0.0,0.0358676500618457,3.9874050617218018,0.045068621635437,0.0837624296545982,0.1227650642395019,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.5154058933258057,-4.604253768920898
SFIMTXZDOHOFBX-LICLKQGHSA-N,SFIMTXZDOHOFBX,O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1cccc(O)c1,geom_drugs,True,batch2,-4.745944976806641,0.2413303107023239,1.7404475212097168,2.730135202407837,2.5597734451293945,1.0749534368515017,1.0,0.8195165395736694,0.5416666865348816,1.0,1.864320516586304,0.0,0.0,4.699269771575928,0.6821508407592773,0.0,0.845382034778595,0.0,0.0,2.0,15.0,4.0,2.0,0.2576190531253814,0.1331289559602737,-4.745944976806641
SFMPLSNCCXLXBZ-UHFFFAOYSA-N,SFMPLSNCCXLXBZ,CCOC(=O)C(=NCC1CCCO1)NNc1ccccc1Cl,geom_drugs,True,batch2,-3.5055434703826904,0.1991566866636276,4.8432817459106445,5.236560344696045,1.379618525505066,1.040688157081604,0.7852217555046082,0.4985260963439941,0.409090906381607,1.0,2.056350946426392,0.0,0.0226217303425073,3.675603151321411,0.0,0.0478756837546825,0.6772798299789429,0.0,0.0,5.0,9.0,4.0,3.0,0.1327777802944183,0.1282420009374618,-3.5055434703826904
SFPGZDPYGDUIHI-UHFFFAOYSA-N,SFPGZDPYGDUIHI,NNC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1,geom_drugs,True,batch2,-5.235489845275879,0.2425466030836105,2.9356632232666016,2.33551287651062,2.6728341579437256,1.0431253910064695,1.0,0.9070757627487184,0.625,1.0,1.836751937866211,0.0,0.0,4.055905818939209,0.7040975093841553,0.0,0.5925416946411133,0.0,0.0,6.0,15.0,4.0,0.0,0.6033333539962769,0.2464264184236526,-5.235489845275879
SFPQSSSTQGCBGA-UHFFFAOYSA-N,SFPQSSSTQGCBGA,CCC(Oc1ccc(C)c(C)c1)C(=O)N1CCCN(C)CC1,geom_drugs,True,batch2,-5.923489570617676,0.2713911831378937,1.0030943155288696,1.4691156148910522,2.908449411392212,1.110910415649414,1.0,1.0,0.7727272510528564,0.0,2.190993547439575,0.0,0.0461912378668785,5.211816310882568,0.3032404482364654,0.1270577162504196,0.5773673057556152,0.0,0.0,10.0,29.0,4.0,2.0,0.0,0.3283495604991913,-5.923489570617676
SFQVTUOMCALBRI-UHFFFAOYSA-N,SFQVTUOMCALBRI,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccco1,geom_drugs,True,batch2,-5.3569111824035645,0.2414323985576629,3.583411455154419,4.604341983795166,2.021850109100342,1.0804014205932615,1.0,1.0,0.5833333134651184,1.0,1.848211407661438,0.0,0.000549764605239,7.097731113433838,0.0,0.0490558221936225,0.459505558013916,0.0,0.0,6.0,23.0,2.0,3.0,0.1764444410800933,0.2747751772403717,-5.3569111824035645
SFTJKODHKSNAJC-UHFFFAOYSA-N,SFTJKODHKSNAJC,COc1ccc(C)cc1S(=O)(=O)N1CCCC(N2CCOCC2)C1,geom_drugs,True,batch2,-1.9580250978469849,0.2715909481048584,4.664462566375732,5.911942958831787,2.26188063621521,1.1594839096069336,1.0,0.8795408606529236,0.4166666567325592,0.0,2.374652862548828,0.0,0.0475563891232013,4.1938676834106445,0.0,0.121754489839077,0.4387426674365997,0.0,0.0,5.0,21.0,3.0,1.0,0.0,0.1830857396125793,-1.9580250978469849
SFVIAFSNNSZBGM-UHFFFAOYSA-N,SFVIAFSNNSZBGM,CCC(Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1)C(=O)O,geom_drugs,True,batch2,-5.408444881439209,0.2316877841949463,3.069376468658448,2.3628952503204346,1.328441500663757,1.0635411739349363,1.0,0.818720817565918,0.625,2.0,1.789736270904541,0.0,0.0,1.788994312286377,0.3782458305358886,0.0,0.7019821405410767,0.0,0.0,3.0,12.0,5.0,3.0,0.8454629778862,0.2432056963443756,-5.408444881439209
SFWQXHRHHWAJCJ-RGVLZGJSSA-N,SFWQXHRHHWAJCJ,Cc1ccc2cc(/C=N/NC(=O)CN3CCCCC3)c(Cl)nc2c1,geom_drugs,True,batch2,-5.807763576507568,0.2366344928741455,1.2021830081939695,2.295703172683716,3.023884057998657,1.117275953292847,1.0,0.9030070900917052,0.625,2.0,1.880130410194397,0.0,0.0135806249454617,5.452255725860596,0.1448803395032882,0.0965398177504539,0.3712614178657532,0.0,0.0,2.0,14.0,4.0,1.0,0.0,0.1661275923252105,-5.807763576507568
SFYJFEZQKFPAKI-UHFFFAOYSA-N,SFYJFEZQKFPAKI,C#Cc1ccc(CN2CCN(Cc3ccsc3)C(CCO)C2)cc1,geom_drugs,True,batch2,-5.7062153816223145,0.2466751486063003,2.3929789066314697,3.545943260192871,2.4803731441497803,1.1716415882110596,1.0,1.0,0.625,1.0,1.810332179069519,0.0,0.0145216789096593,5.638242721557617,0.1370369642972946,0.1283867061138153,0.4022227227687835,0.0,0.0,7.0,26.0,2.0,2.0,0.0,0.096584253013134,-5.7062153816223145
SGDZVSUORVKUAJ-UHFFFAOYSA-N,SGDZVSUORVKUAJ,CCc1c(C)nc(N2CCN(c3cccc(OC)c3)CC2)[nH]c1=O,geom_drugs,True,batch2,-6.602177619934082,0.2505587637424469,1.2006845474243164,2.6165690422058105,3.384744167327881,1.1144086122512815,1.0,1.0,0.7083333134651184,0.0,2.14254379272461,0.0,0.0,6.370362281799316,0.0,0.0,0.0596167966723442,0.0,0.0,1.0,24.0,4.0,3.0,0.016222221776843,0.1547316461801529,-6.602177619934082
SGKKPTPWLFVGJO-UHFFFAOYSA-N,SGKKPTPWLFVGJO,CCc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1,geom_drugs,True,batch2,-5.86280632019043,0.2400361448526382,0.3724455237388611,1.6368125677108765,3.2075796127319336,1.222766995429993,1.0,1.0,0.7083333134651184,1.0,1.972475528717041,0.0,0.0,2.6927378177642822,0.0,0.0,0.8090404272079468,0.0,0.0,8.0,23.0,4.0,2.0,0.0,0.4081558883190155,-5.86280632019043
SGOAHANFJXQBPY-UHFFFAOYSA-N,SGOAHANFJXQBPY,COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN(C)C)ccc1O,geom_drugs,True,batch2,-4.786009311676025,0.2507127821445465,3.922325134277344,4.422431945800781,1.484241247177124,1.104401469230652,1.0,0.8973469734191895,0.5,0.0,2.123207092285156,0.0,2.653048613865394e-05,8.810897827148438,0.0,0.1389659345149994,0.4061059951782226,0.0,0.0,5.0,18.0,3.0,3.0,0.2164999991655349,0.3077539503574371,-4.786009311676025
SGOGXMBPRJTMNR-UHFFFAOYSA-N,SGOGXMBPRJTMNR,CC1CCN(c2ccc(C(=O)NCCc3ccccc3)cn2)CC1,geom_drugs,True,batch2,-6.152360916137695,0.240306869149208,3.452033281326294,4.320736885070801,2.394580364227295,1.1399856805801392,1.0,1.0,0.5416666865348816,1.0,1.917426347732544,0.0,0.0,6.478381633758545,0.024520881474018,0.0,0.4078662395477295,0.0,0.0,12.0,26.0,2.0,1.0,0.0,0.1753457933664322,-6.152360916137695
SGQLVCLFOJRZFW-UHFFFAOYSA-N,SGQLVCLFOJRZFW,CCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1,geom_drugs,True,batch2,-5.025238513946533,0.250546783208847,0.4654737412929535,1.6532520055770874,3.274977445602417,1.1153548955917358,1.0,1.0,0.6666666865348816,0.0,2.132529020309448,0.0,0.0,4.255439281463623,0.361301451921463,0.0,0.6284520626068115,0.0,0.0,9.0,21.0,4.0,3.0,0.0,0.1783461272716522,-5.025238513946533
SGRVSXHWILOLAL-SFQUDFHCSA-N,SGRVSXHWILOLAL,CCCCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1,geom_drugs,True,batch2,-4.377274513244629,0.2406878769397735,4.76340389251709,4.313508033752441,0.8041395545005798,1.1052329540252686,1.0,0.9232904314994812,0.4583333432674408,1.0,2.0081915855407715,0.0,0.0,5.986323356628418,0.3159376978874206,0.0,0.7804995179176331,0.0,0.0,7.0,19.0,2.0,2.0,0.1544583290815353,0.2090681195259094,-4.377274513244629
SGUAFYQXFOLMHL-ACJLOTCBSA-N,SGUAFYQXFOLMHL,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1,geom_drugs,True,batch2,-6.374225616455078,0.2852541804313659,3.3384311199188232,4.4181952476501465,2.8783974647521973,1.1300071477890017,1.0,1.0,0.5,2.0,1.7989544868469238,0.0,0.1219225376844406,3.7378313541412354,0.4673759341239929,0.1310660690069198,1.0,0.0,0.0,9.0,26.0,1.0,2.0,0.1186000034213066,0.2992148101329803,-6.374225616455078
SGUAFYQXFOLMHL-UHFFFAOYSA-O,SGUAFYQXFOLMHL,CC(CCc1ccccc1)[NH2+]CC(O)c1ccc(O)c(C(N)=O)c1,geom_drugs,True,batch2,-6.374225616455078,0.2851779758930206,3.3384311199188232,4.4181952476501465,2.8783974647521973,1.1391828060150146,1.0,1.0,0.5,2.0,1.7989544868469238,0.0,0.1219225376844406,3.7378313541412354,0.4673759341239929,0.1310660690069198,1.0,0.0,0.0,9.0,26.0,1.0,2.0,0.1338666677474975,0.2992148101329803,-6.374225616455078
SGUHZUVXDMJNKC-UHFFFAOYSA-N,SGUHZUVXDMJNKC,CN(C)c1ccc(NC(=O)C(=O)NCCOc2ccccc2)cc1,geom_drugs,True,batch2,-6.027528285980225,0.2329492568969726,4.075267791748047,4.318964004516602,2.337022304534912,1.099010705947876,1.0,0.9232904314994812,0.5,2.0,1.7067688703536987,0.0,0.0047975615598261,5.7224202156066895,0.171590119600296,0.0470826961100101,0.1448777914047241,0.0,0.0,3.0,18.0,3.0,2.0,0.0889166668057441,0.1625243723392486,-6.027528285980225
SGVHJFOABXRLMK-UHFFFAOYSA-N,SGVHJFOABXRLMK,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,geom_drugs,True,batch2,-5.239553928375244,0.2382003962993621,2.888156175613404,3.66425371170044,3.014353036880493,0.979125440120697,1.0,0.9670400023460388,0.6363636255264282,2.0,1.850290298461914,0.0,0.0,2.347428798675537,0.0,0.0,0.7763969302177429,0.0,0.0,5.0,17.0,3.0,3.0,0.1947499960660934,0.2000424861907959,-5.239553928375244
SGXGTRPHFIFQHW-UHFFFAOYSA-N,SGXGTRPHFIFQHW,Cn1c(NNC(=O)CCC2CCCCC2)cc(=O)n(C)c1=O,geom_drugs,True,batch2,-5.014368057250977,0.2522145509719848,3.753298997879028,4.464717388153076,2.822979211807251,1.0474839210510254,1.0,0.6241747736930847,0.5454545617103577,1.0,1.918535232543945,0.0,0.0219520255923271,2.978865623474121,0.0,0.0444440767168998,0.4160114228725433,0.0,0.0,5.0,13.0,6.0,0.0,0.3589999973773956,0.2006098181009292,-5.014368057250977
SGZVABHFIJQLJO-UHFFFAOYSA-N,SGZVABHFIJQLJO,CCNc1nc(NC(C)C)nc(Oc2ccc(=O)n(C)n2)n1,geom_drugs,True,batch2,-5.780720233917236,0.2451893985271453,2.085265874862671,3.423946619033813,2.450186014175415,0.9901935458183287,1.0,0.6938678622245789,0.7272727489471436,2.0,1.8158020973205569,0.0,0.0186726991087198,3.594794988632202,0.0,0.0388293117284774,0.4275042414665222,0.0,0.0,3.0,12.0,8.0,3.0,0.6940740942955017,0.2493616193532943,-5.780720233917236
SHBMMHXXUIDWTC-UHFFFAOYSA-N,SHBMMHXXUIDWTC,COC1=C(Nc2ccc(C)cc2)C(=O)c2ccccc2C1=O,geom_drugs,True,batch2,-6.5613861083984375,0.2525883316993713,1.4456418752670288,2.6112170219421387,2.9213006496429443,0.952774167060852,1.0,1.0,0.8181818127632141,1.0,2.078196287155152,0.0,0.0,1.7548612356185913,0.4460838437080383,0.0,0.5840553641319275,0.0,0.0,6.0,21.0,4.0,1.0,0.0,0.5397107601165771,-6.5613861083984375
SHBVMORRRJEXOD-UHFFFAOYSA-N,SHBVMORRRJEXOD,NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12,geom_drugs,True,batch2,-7.198293209075928,0.2411828339099884,3.429817914962769,4.4206366539001465,1.916803479194641,1.0804874897003174,1.0,1.0,0.5833333134651184,1.0,1.87326455116272,0.0,0.0,6.37082576751709,0.3357564210891723,0.0,0.8488216996192932,0.0,0.0,6.0,29.0,1.0,0.0,0.0333749987185001,0.1121511533856391,-7.198293209075928
SHGKQKIAWWNAOX-UHFFFAOYSA-N,SHGKQKIAWWNAOX,CC1c2cccn2CCN1CC(O)COCc1ccccc1,geom_drugs,True,batch2,-5.469720840454102,0.2420505434274673,3.402214288711548,2.9763083457946777,0.5714626312255859,1.0539928674697876,1.0,1.0,0.5909090638160706,1.0,1.823641300201416,0.0,0.0,5.857649326324463,0.0,0.0,0.1974754929542541,0.0,0.0,14.0,26.0,2.0,2.0,0.0,0.1120367422699928,-5.469720840454102
SHKBBBXOYIZASD-UHFFFAOYSA-N,SHKBBBXOYIZASD,COc1ccc(/C(N)=N/OC(=O)Cc2ccc(C)cc2)cc1OC,geom_drugs,True,batch2,-4.120034694671631,0.2608100175857544,3.4664273262023926,4.283603668212891,2.3304409980773926,1.089663028717041,1.0,0.9711086750030518,0.5416666865348816,1.0,1.9491487741470337,0.0,0.0440877117216587,3.019454002380371,0.5557606816291809,0.0444484576582908,0.7400004863739014,1.0,0.2646847069263458,6.0,18.0,3.0,2.0,0.1928333342075348,0.3223985135555267,-4.120034694671631
SHKTXBZSDRLGHP-UHFFFAOYSA-N,SHKTXBZSDRLGHP,Cc1cccc(N2CCN(Cc3nc(C4CC4)no3)CC2)n1,geom_drugs,True,batch2,-4.811770439147949,0.2734993100166321,2.668092966079712,2.1876373291015625,1.675142765045166,1.0163440704345703,1.0,1.0,0.6818181872367859,1.0,1.8209422826766968,0.0,0.0650046840310096,4.828070640563965,0.5974118709564209,0.1261047571897506,0.3971259295940399,0.0,0.0,8.0,23.0,5.0,1.0,0.0,0.1096564158797264,-4.811770439147949
SHRDBBJQYMVDPX-SAPNQHFASA-N,SHRDBBJQYMVDPX,CCOC(=O)/C(C(=Nc1ccccc1)Nc1ccccc1)=C(\C)O,geom_drugs,True,batch2,-3.5389583110809326,0.2344116121530532,4.572865009307861,5.198719024658203,1.848740577697754,1.0932472944259644,0.8916061520576477,0.6979365348815918,0.4166666567325592,0.0,2.2718582153320312,0.0,0.0235836058855056,3.1928040981292725,0.0,0.0471678227186203,0.7129734754562378,0.0,0.0,5.0,14.0,3.0,1.0,0.1092000007629394,0.1483006775379181,-3.5389583110809326
SHRQPWFWJRKQKS-UHFFFAOYSA-N,SHRQPWFWJRKQKS,COc1ccc(Cl)cc1NC(=S)NCCc1ccc(F)cc1,geom_drugs,True,batch2,-5.510656356811523,0.2532090246677398,1.9113109111785889,3.366476058959961,2.6094682216644287,1.0312258005142212,1.0,1.0,0.7272727489471436,0.0,2.335493326187134,0.0,0.0,3.354411602020264,0.4237524569034576,0.0,1.0,0.0,0.0,8.0,20.0,3.0,3.0,0.0,0.2298229336738586,-5.510656356811523
SHSJGSMFBFYJJT-UHFFFAOYSA-N,SHSJGSMFBFYJJT,CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(SCC)oc1C,geom_drugs,True,batch2,-3.798851728439331,0.2047242820262909,4.6431169509887695,4.877450942993164,0.9450769424438475,1.1204301118850708,0.8154609799385071,0.6719930768013,0.375,0.0,2.301156997680664,0.0,0.0008278625900857,7.220175743103027,0.0257788263261318,0.0470657087862491,0.3549298644065857,1.0,0.4713039994239807,5.0,13.0,1.0,3.0,0.1068888902664184,0.5287152528762817,-3.798851728439331
SHZMPDKQARDFJQ-UHFFFAOYSA-O,SHZMPDKQARDFJQ,O=C(C1CCC[NH+](Cc2ccccc2Br)C1)N1CCCCC1,geom_drugs,True,batch2,-5.910548686981201,0.312397837638855,2.741269588470459,3.5792574882507324,1.7140449285507202,1.1172186136245728,1.0,1.0,0.6818181872367859,0.0,2.1910345554351807,0.0,0.1374976336956024,3.459688425064087,0.5647979974746704,0.1398354321718216,1.0,0.0,0.0,9.0,32.0,3.0,2.0,0.0,0.1442588418722152,-5.910548686981201
SIHXQHBGFVHAIS-HMMYKYKNSA-N,SIHXQHBGFVHAIS,C(=N\c1nc2ccccc2n1CCN1CCCCC1)/c1cccs1,geom_drugs,True,batch2,-5.475869178771973,0.2553441524505615,4.034957408905029,4.610774040222168,1.5553139448165894,1.1221792697906494,1.0,0.7457547783851624,0.5,1.0,1.5854278802871704,0.0,0.0330599434673786,5.099533557891846,0.3106594681739807,0.0814817920327186,0.5258716344833374,0.0,0.0,4.0,13.0,3.0,0.0,0.0,0.1855453997850418,-5.475869178771973
SIJDXSNGWRWXTL-UHFFFAOYSA-N,SIJDXSNGWRWXTL,Cc1occc1C(=O)NNC(=S)Nc1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-4.814988613128662,0.2545789182186126,3.565055131912231,3.4856555461883545,1.1670615673065186,0.9432831406593324,1.0,0.7198113203048706,0.5909090638160706,1.0,1.7294598817825315,0.0,0.0,3.396883487701416,0.0,0.0,0.3189258277416229,0.0,0.0,3.0,12.0,5.0,2.0,0.5149999856948853,0.2138789594173431,-4.814988613128662
SIJSNQPTOYRNHF-UHFFFAOYSA-N,SIJSNQPTOYRNHF,COc1ccc(Cl)cc1C(=O)NNC(=S)NC1CCCCC1,geom_drugs,True,batch2,-5.446971416473389,0.2416522353887558,1.0939713716506958,1.9257481098175049,3.272681951522827,1.0645735263824463,1.0,0.8195165395736694,0.6818181872367859,1.0,1.9709489345550537,0.0,0.0,1.1203633546829224,0.7687385678291321,0.0,1.0,0.0,0.0,3.0,15.0,5.0,2.0,0.0398333333432674,0.1995839774608612,-5.446971416473389
SILLFJYUSYEXKG-DHZHZOJOSA-O,SILLFJYUSYEXKG,COc1ccc(/C=C/C(=O)OC(C)C[NH+]2CCCCC2)cc1,geom_drugs,True,batch2,-4.993185520172119,0.273056298494339,1.259921312332153,2.5687451362609863,2.49065899848938,1.0824660062789917,1.0,1.0,0.6363636255264282,0.0,2.352547407150269,0.0,0.0487166568636894,1.7803311347961426,0.385731041431427,0.0806312188506126,0.5751228928565979,0.0,0.0,10.0,23.0,3.0,2.0,0.0,0.136067196726799,-4.993185520172119
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SIOHYIWEEKQNQO-LBPRGKRZSA-O,SIOHYIWEEKQNQO,CC(C)C[C@H]([NH3+])c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1,geom_drugs,True,batch2,-5.454591751098633,0.2843785285949707,0.3569265604019165,2.003920793533325,3.2929763793945312,1.020788550376892,1.0,0.8454599976539612,0.7272727489471436,1.0,1.8995295763015747,0.0,0.0899296477437019,4.368636608123779,0.4051161706447601,0.1265269964933395,0.9902328848838806,0.0,0.0,4.0,15.0,6.0,2.0,0.6783333420753479,0.1217357814311981,-5.454591751098633
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SIPWQEPKQVWJSU-UHFFFAOYSA-N,SIPWQEPKQVWJSU,Cc1cc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch2,-4.984724521636963,0.3037629723548889,2.389580011367798,3.655353307723999,3.031343698501587,1.0205591917037964,1.0,1.0,0.6363636255264282,0.0,2.1928958892822266,0.0,0.1107465997338295,2.370094060897827,0.4979579448699951,0.131555750966072,0.5205244421958923,0.0,0.0,4.0,22.0,4.0,1.0,0.0,0.1630477011203766,-4.984724521636963
SIRWLIBZIRZLJA-UHFFFAOYSA-N,SIRWLIBZIRZLJA,CNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,geom_drugs,True,batch2,-6.618110656738281,0.2311450093984604,1.5049840211868286,1.4119025468826294,2.6916890144348145,1.0820071697235107,1.0,1.0,0.7916666865348816,2.0,1.9739757776260376,0.0,0.0,2.905665874481201,0.0,0.0,0.8459747433662415,0.0,0.0,9.0,22.0,5.0,3.0,0.3192857205867767,0.2664978802204132,-6.618110656738281
SIUHSHBNYSDNGN-UHFFFAOYSA-N,SIUHSHBNYSDNGN,CCOCCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1,geom_drugs,True,batch2,-5.57185173034668,0.2400503903627395,2.1068572998046875,2.4772539138793945,3.323680639266968,1.2106380462646484,1.0,1.0,0.5833333134651184,1.0,2.089653491973877,0.0,0.0,4.161728858947754,0.628158688545227,0.0,0.1667124927043914,0.0,0.0,8.0,24.0,2.0,1.0,0.0,0.165134772658348,-5.57185173034668
SIVCCINPPNYVHP-UHFFFAOYSA-N,SIVCCINPPNYVHP,FC(F)(F)c1cccc(NC(=S)NCCc2ccccn2)c1,geom_drugs,True,batch2,-4.948239326477051,0.2497627884149551,5.133031368255615,5.233599662780762,0.4757170379161834,0.968630850315094,1.0,0.7976417541503906,0.5,1.0,2.003652572631836,0.0,1.860730378666631e-07,9.876829147338867,0.3105590939521789,0.0128795532509684,0.6569121479988098,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.1758995950222015,-4.948239326477051
SIWTVBLUOYZGRE-UHFFFAOYSA-N,SIWTVBLUOYZGRE,Cc1cc(C)cc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1,geom_drugs,True,batch2,-4.625735759735107,0.280526727437973,4.063969135284424,3.922229528427124,1.0018136501312256,0.8908386826515198,1.0,1.0,0.5454545617103577,0.0,2.401199579238892,0.0,0.0,5.014378547668457,0.5943484902381897,0.0,0.7578608393669128,0.0,0.0,7.0,19.0,1.0,2.0,0.0,0.1610867083072662,-4.625735759735107
SIYWCBMVUCXJEO-UHFFFAOYSA-N,SIYWCBMVUCXJEO,Cc1noc(C)c1C(=O)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.468205451965332,0.2770885229110718,3.439143419265747,3.7585582733154297,1.6986336708068848,1.019899606704712,1.0,1.0,0.5909090638160706,0.0,2.3632619380950928,0.0,0.0513619519770145,4.142640590667725,0.0,0.1282764375209808,1.0,0.0,0.0,8.0,24.0,2.0,2.0,0.0,0.1357662677764892,-5.468205451965332
SIZXEYYCKOOFIH-UHFFFAOYSA-N,SIZXEYYCKOOFIH,OCCC1CN(CCCn2cccn2)CCN1Cc1ccccc1,geom_drugs,True,batch2,-5.984096527099609,0.2580494284629822,4.1763529777526855,5.387252330780029,2.464532852172852,1.1715842485427856,1.0,1.0,0.4583333432674408,1.0,1.886967658996582,0.0,0.0397973842918872,4.420270919799805,0.0,0.1154934167861938,0.366018146276474,0.0,0.0,6.0,23.0,1.0,2.0,0.0,0.1697270572185516,-5.984096527099609
SJCMXDBERDEFQU-UHFFFAOYSA-N,SJCMXDBERDEFQU,COc1ccc(NC(=O)CNc2cccc(C#N)c2)cc1Cl,geom_drugs,True,batch2,-5.802534103393555,0.2475534677505493,3.9830739498138414,4.627026081085205,3.411814451217652,0.9839712977409364,1.0,0.8333140015602112,0.5454545617103577,1.0,1.953359007835388,0.0,0.0,4.51806116104126,0.4079577028751373,0.0,0.7469550371170044,0.0,0.0,4.0,15.0,3.0,3.0,0.1414999961853027,0.1523057520389557,-5.802534103393555
SJDLZZWDHJYHSG-UHFFFAOYSA-N,SJDLZZWDHJYHSG,CCn1c(=O)cc(SCC(=O)N2CCN(C)CC2)c2ccccc21,geom_drugs,True,batch2,-5.148743629455566,0.3033435642719269,2.6373984813690186,3.530111074447632,1.8877686262130733,1.1418495178222656,1.0,1.0,0.625,0.0,2.197901487350464,0.0,0.1178891882300376,3.924355745315552,0.4244225025177002,0.1344130933284759,0.3554158508777618,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.4296059608459472,-5.148743629455566
SJDZSJFEYDEEBA-UHFFFAOYSA-O,SJDZSJFEYDEEBA,CC1=CC(C)(C)N(C(=O)C[NH2+]C2CCCCC2)c2cc(C)ccc21,geom_drugs,True,batch2,-3.999335289001465,0.2964915037155151,4.618661880493164,5.678170204162598,2.1308586597442627,1.2057920694351196,1.0,0.927359104156494,0.4166666567325592,1.0,1.9574239253997805,0.0,0.1254090219736099,2.762336015701294,0.7075974345207214,0.1315606534481048,1.0,0.0,0.0,8.0,21.0,2.0,1.0,0.0,0.1562729626893997,-3.999335289001465
SJMBNLLHJPEHNV-UHFFFAOYSA-N,SJMBNLLHJPEHNV,CC12CNCC(C)(CN(C(c3ccccc3)c3ccccc3)C1)C2,geom_drugs,True,batch2,-4.558428287506104,0.2361109256744384,4.778444766998291,4.915817260742188,0.7842392325401306,1.166967749595642,0.9328991174697876,0.8454599976539612,0.4166666567325592,0.0,2.2692928314208984,0.0,0.0060624973848462,6.63953971862793,0.3441987037658691,0.1167144104838371,0.347921758890152,0.0,0.0,6.0,16.0,1.0,1.0,0.0,0.1115665659308433,-4.558428287506104
SJNHPVYRIWRBDY-UHFFFAOYSA-N,SJNHPVYRIWRBDY,CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccccc1,geom_drugs,True,batch2,-3.925768375396729,0.2645162940025329,3.595374584197998,4.324145317077637,1.793401122093201,1.0022366046905518,1.0,0.6719930768013,0.5454545617103577,0.0,2.325436592102051,0.0,0.0200589038431644,2.4170238971710205,0.0,0.0467625744640827,0.6983650922775269,0.0,0.0,7.0,13.0,5.0,2.0,0.3779166638851166,0.1483104526996612,-3.925768375396729
SJPGVNZOOKEKJM-UHFFFAOYSA-N,SJPGVNZOOKEKJM,COc1cc(CNCCNC(=O)c2cccs2)cc(OC)c1OC,geom_drugs,True,batch2,-5.233344078063965,0.3057368397712707,3.876798629760742,4.82122278213501,1.777802586555481,1.1382079124450684,1.0,0.8714034557342529,0.5416666865348816,0.0,2.1746203899383545,0.0,0.1231480613350868,3.838451623916626,0.5473862290382385,0.1363591849803924,1.0,0.0,0.0,3.0,17.0,3.0,2.0,0.0734999999403953,0.1631065011024475,-5.233344078063965
SJSSFUMSAFMFNM-NSHDSACASA-N,SJSSFUMSAFMFNM,NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O,geom_drugs,True,batch2,-3.6647305488586426,0.2538796365261078,0.729777455329895,1.1153852939605713,2.9494409561157227,1.014250874519348,1.0,1.0,0.8181818127632141,1.0,1.970797181129456,0.0,0.0210335738956928,2.711575984954834,0.0,0.0446523390710353,0.6879376173019409,0.0,0.0,9.0,20.0,7.0,4.0,1.0,0.1766452193260193,-3.6647305488586426
SJUDUXAHWIDCRO-UHFFFAOYSA-N,SJUDUXAHWIDCRO,CCN1CCCC1CNC(=O)CN1C(=O)COc2ccc(C)cc21,geom_drugs,True,batch2,-5.912065982818604,0.2783872187137604,1.6265013217926023,2.918529272079468,2.365051984786988,1.1292616128921509,1.0,1.0,0.75,0.0,2.2024714946746826,0.0,0.0622028708457946,3.637421131134033,0.2761430740356445,0.1305012255907058,0.1414870172739029,0.0,0.0,7.0,26.0,6.0,3.0,0.0313333347439765,0.1457954943180084,-5.912065982818604
SJXKOSOSNRUTAX-UHFFFAOYSA-N,SJXKOSOSNRUTAX,S=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1,geom_drugs,True,batch2,-5.425656795501709,0.2451772391796112,3.476848840713501,4.258591651916504,2.8425967693328857,1.077849507331848,1.0,0.94516521692276,0.625,1.0,2.088456392288208,0.0,0.008724546059966,6.077045917510986,0.0,0.1381909102201461,0.8969588279724121,0.0,0.0,6.0,18.0,4.0,5.0,0.0,0.2361657172441482,-5.425656795501709
SKCMQMFLHAPYTL-UHFFFAOYSA-N,SKCMQMFLHAPYTL,NNC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1,geom_drugs,True,batch2,-4.387638092041016,0.2364627420902252,3.4907445907592773,4.61508846282959,1.9902249574661253,0.9930036067962646,1.0,0.6201061010360718,0.5909090638160706,2.0,1.8768903017044067,0.0,0.0,2.6009464263916016,0.0,0.0,0.7169079780578613,0.0,0.0,4.0,11.0,5.0,1.0,0.5734722018241882,0.2631740570068359,-4.387638092041016
SKFFVTDFZRLOAP-UHFFFAOYSA-N,SKFFVTDFZRLOAP,Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1,geom_drugs,True,batch2,-5.722132682800293,0.2547408938407898,3.8017382621765137,4.634101390838623,3.181151390075684,0.924673855304718,0.9820948839187622,0.520400881767273,0.5454545617103577,1.0,2.0495126247406006,0.0,0.0,8.626726150512695,0.0,0.0,0.7278761863708496,0.0,0.0,1.0,9.0,5.0,2.0,0.7778703570365906,0.1908633559942245,-5.722132682800293
SKFNQKMRLQLJNG-UHFFFAOYSA-N,SKFNQKMRLQLJNG,CCC(C)(C)C1CCC(=NNc2nc3ccccc3[nH]2)CC1,geom_drugs,True,batch2,-6.124466419219971,0.2413513958454132,3.600113868713379,4.974024295806885,2.4612436294555664,1.0742079019546509,1.0,1.0,0.5909090638160706,1.0,1.6186047792434692,0.0,0.0,6.737278938293457,0.0696586444973945,0.0,0.2231623530387878,0.0,0.0,12.0,31.0,2.0,0.0,0.0,0.3006752729415893,-6.124466419219971
SKGMDYGVFXGBIS-UHFFFAOYSA-N,SKGMDYGVFXGBIS,C=CCOc1c(CNc2ccc(C(=O)O)cc2)cccc1OC,geom_drugs,True,batch2,-3.196584463119507,0.1855231672525406,4.711772441864014,4.264336585998535,0.5788134336471558,1.0432114601135254,0.731923520565033,0.6201061010360718,0.3913043439388275,0.0,2.521097183227539,0.0,0.0,6.119056701660156,0.472808688879013,0.0,1.0,0.0,0.0,3.0,11.0,2.0,4.0,0.0519333332777023,0.2107113450765609,-3.196584463119507
SKHUSYJUUFUCRA-UHFFFAOYSA-N,SKHUSYJUUFUCRA,N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2CCCC=C12,geom_drugs,True,batch2,-3.687208890914917,0.1389143913984298,5.400379180908203,5.618247985839844,1.2473366260528564,1.003211498260498,0.5340782403945923,0.47258260846138,0.260869562625885,0.0,2.2096590995788574,0.0,0.0,7.255035877227783,0.0636867359280586,0.0,0.555367112159729,0.0,0.0,4.0,9.0,1.0,0.0,0.167600005865097,0.1684560030698776,-3.687208890914917
SKJJFXPZPKUGCG-UHFFFAOYSA-N,SKJJFXPZPKUGCG,CC(=O)Nc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,geom_drugs,True,batch2,-6.157918930053711,0.3179566264152527,2.26853609085083,1.7745708227157593,2.263925313949585,0.9729319214820862,1.0,0.8413913249969482,0.6086956262588501,1.0,1.944716453552246,0.0,0.1530265063047409,3.076788902282715,0.4798541665077209,0.1536083817481994,0.3790684044361114,0.0,0.0,4.0,14.0,4.0,1.0,0.2036000043153762,0.103254310786724,-6.157918930053711
SKJLXRJWQHETDB-QINSGFPZSA-N,SKJLXRJWQHETDB,CCCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(C)c2)NC1=S,geom_drugs,True,batch2,-6.073215961456299,0.2506553828716278,3.0912818908691406,4.258911609649658,2.76296329498291,1.1073834896087646,1.0,1.0,0.5652173757553101,0.0,2.1059470176696777,0.0,0.0,6.8971476554870605,0.1907169967889785,0.0,0.4724005162715912,0.0,0.0,12.0,26.0,1.0,1.0,0.0,0.102122314274311,-6.073215961456299
SKLPSJNAAPCITC-UHFFFAOYSA-O,SKLPSJNAAPCITC,FC(F)(F)c1ccccc1CN1CC[NH+](C2CCCCCC2)CC1,geom_drugs,True,batch2,-5.253408432006836,0.2564782202243805,4.313962936401367,4.118552684783936,0.7906009554862976,1.1536917686462402,1.0,1.0,0.5416666865348816,0.0,2.318267345428467,0.0,0.0139073384925723,5.2307610511779785,0.3520640432834625,0.0389942526817321,0.2137616276741027,0.0,0.0,6.0,30.0,2.0,0.0,0.0,0.0940049290657043,-5.253408432006836
SKNKECQOIDIDTG-UHFFFAOYSA-N,SKNKECQOIDIDTG,NC(CSS(=O)(=O)O)=NCCC12CC3CC(CC(O)(C3)C1)C2,geom_drugs,True,batch2,-6.793034076690674,0.2691046595573425,2.3877227306365967,2.952306747436523,1.567667007446289,1.077505350112915,1.0,1.0,0.7272727489471436,1.0,1.9901853799819944,0.0,0.0618761926889419,5.10675859451294,0.1777293235063552,0.1535563319921493,0.8331466317176819,1.0,0.999639630317688,15.0,31.0,3.0,2.0,0.4415000081062317,0.2415851354598999,-6.793034076690674
SKPGCJMFWXHAAB-UHFFFAOYSA-N,SKPGCJMFWXHAAB,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch2,-6.274441242218018,0.2576383650302887,1.3839362859725952,2.6307644844055176,2.6623289585113525,1.0640573501586914,1.0,1.0,0.739130437374115,1.0,1.939563512802124,0.0,0.0354854352772235,3.5545694828033447,0.0,0.0732369050383567,0.6273871660232544,0.0,0.0,7.0,27.0,4.0,0.0,0.0,0.2423567771911621,-6.274441242218018
SKPODZBJACVECH-UHFFFAOYSA-N,SKPODZBJACVECH,COc1ccccc1-c1cc(C(=O)NCCN2CCOCC2)no1,geom_drugs,True,batch2,-4.34257173538208,0.3099574446678161,0.7480810880661011,2.247639417648315,2.878232717514038,1.083440899848938,1.0,0.8714034557342529,0.625,0.0,2.3081624507904053,0.0,0.1307713985443115,2.572670221328736,0.6421207189559937,0.1442916095256805,1.0,0.0,0.0,8.0,17.0,6.0,5.0,0.2404285669326782,0.1415047496557235,-4.34257173538208
SKQGDIRHJLTTRC-UHFFFAOYSA-N,SKQGDIRHJLTTRC,Cn1cccc1C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch2,-5.685405254364014,0.2458128631114959,3.60763955116272,2.776118040084839,1.9126639366149905,0.9990251064300536,1.0,1.0,0.5909090638160706,1.0,1.944059133529663,0.0,0.0,3.728893280029297,0.8362387418746948,0.0,0.7403548359870911,0.0,0.0,8.0,22.0,2.0,2.0,0.1402666717767715,0.2063305228948593,-5.685405254364014
SKQNKZCDWJARGK-CYVLTUHYSA-N,SKQNKZCDWJARGK,CCCCNC(=S)N/N=C1\C(=O)c2cccc3cccc1c23,geom_drugs,True,batch2,-4.1160383224487305,0.255989521741867,2.528838396072388,3.782780885696411,2.226322650909424,0.9973333477973938,1.0,0.9192217588424684,0.6818181872367859,0.0,2.3097498416900635,0.0,0.0,4.457427501678467,0.0,0.0,0.5229057669639587,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.2845495939254761,-4.1160383224487305
SKRJFINWCFYLSL-UHFFFAOYSA-N,SKRJFINWCFYLSL,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1C1CCCCC1,geom_drugs,True,batch2,-4.889314651489258,0.1797656118869781,5.059088706970215,5.605869293212891,1.2049261331558228,1.0356988906860352,0.7472862005233765,0.5722878575325012,0.3478260934352875,1.0,2.0135509967803955,0.0,0.0,6.668456554412842,0.057336039841175,0.0,0.5843201875686646,0.0,0.0,2.0,11.0,1.0,0.0,0.0923999994993209,0.1272481232881546,-4.889314651489258
SKSWMFRZTAWWKO-YBFXNURJSA-N,SKSWMFRZTAWWKO,O=C(CN1CCCCCCC1)N/N=C/c1ccc(F)cc1F,geom_drugs,True,batch2,-6.771111965179443,0.2478111535310745,2.567203998565674,3.1768054962158203,3.138538122177124,1.018523335456848,1.0,0.9208582043647766,0.6363636255264282,1.0,2.033774852752685,0.0,0.0082938317209482,5.700018882751465,0.2366841286420822,0.0791371688246727,0.9618222117424012,0.0,0.0,3.0,17.0,3.0,1.0,0.0,0.2698027491569519,-6.771111965179443
SKTHCPBVBGSUEW-UHFFFAOYSA-N,SKTHCPBVBGSUEW,O=C(O)c1c(N2CCCCC2)ccc([N+](=O)[O-])c1N1CCCCC1,geom_drugs,True,batch2,-2.954343557357788,0.2547113001346588,5.508220672607422,4.50632905960083,0.7369990944862366,1.0977777242660522,0.9928765296936036,0.8754721879959106,0.4166666567325592,0.0,2.279506206512451,0.0,0.0126220481470227,5.761285305023193,0.7083138823509216,0.0650717690587043,0.5110897421836853,0.0,0.0,5.0,18.0,2.0,3.0,0.1281904727220535,0.1410663723945617,-2.954343557357788
SKWQYBPXQMMELA-UHFFFAOYSA-N,SKWQYBPXQMMELA,CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1,geom_drugs,True,batch2,-4.255636692047119,0.2506386339664459,4.191766738891602,4.52048397064209,1.057957410812378,1.1085305213928225,1.0,0.8495286703109741,0.5,0.0,2.2878286838531494,0.0,0.0,7.268950939178467,0.3411223590373993,0.0,0.5908390879631042,0.0,0.0,7.0,18.0,3.0,1.0,0.2260714322328567,0.1146219298243522,-4.255636692047119
SKXRQQHMQZVUIB-UHFFFAOYSA-N,SKXRQQHMQZVUIB,COc1cccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)c1,geom_drugs,True,batch2,-5.210429668426514,0.2326639890670776,3.711872816085816,4.039778709411621,1.1333937644958496,1.0915842056274414,0.9669330716133118,0.8235852122306824,0.4166666567325592,1.0,1.9341105222702024,0.0,0.0,5.640871047973633,0.2952392101287842,0.0,0.6547218561172485,0.0,0.0,4.0,17.0,2.0,2.0,0.0437222234904766,0.1412424147129058,-5.210429668426514
SKXUNMJQQZYQJJ-UHFFFAOYSA-O,SKXUNMJQQZYQJJ,Cc1ccccc1OCC(=O)OC(C)CN1CC[NH+](C)CC1,geom_drugs,True,batch2,-4.765923500061035,0.2829072177410126,3.0506749153137207,2.2357630729675293,2.8327884674072266,1.098465919494629,1.0,0.9970521926879884,0.5909090638160706,0.0,2.1753294467926025,0.0,0.0713494569063186,2.868159532546997,0.7475165724754333,0.073340967297554,0.4459745585918426,1.0,0.2714531421661377,16.0,20.0,3.0,3.0,0.0,0.12717305123806,-4.765923500061035
SKYQKBKRQSMUEN-UHFFFAOYSA-O,SKYQKBKRQSMUEN,CN(CCO)CC(O)C[NH+](c1ccccc1)c1ccccc1,geom_drugs,True,batch2,-4.674609661102295,0.2192002832889557,4.193952083587647,4.312880992889404,0.949577808380127,1.0776773691177368,0.9069556593894958,0.8454599976539612,0.4545454680919647,2.0,1.8884063959121704,0.0,0.0249013416469097,5.531084537506104,0.4502121210098266,0.09687390178442,1.0,1.0,0.4150935113430023,9.0,16.0,1.0,2.0,0.0,0.2787728905677795,-4.674609661102295
SKYSQMLWQSQGRR-UHFFFAOYSA-N,SKYSQMLWQSQGRR,COc1ccc(C)cc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O,geom_drugs,True,batch2,-6.398851871490479,0.2505594789981842,2.0767369270324707,1.722166657447815,2.1554718017578125,1.1143512725830078,1.0,1.0,0.7083333134651184,0.0,2.179969072341919,0.0,0.0,1.3240392208099363,0.6705880761146545,0.0,0.8633065819740295,0.0,0.0,4.0,25.0,4.0,2.0,0.0,0.1337647885084152,-6.398851871490479
SKZOZLFDNIMQMW-UHFFFAOYSA-N,SKZOZLFDNIMQMW,CC1(C)Cc2ccccc2C(=NC(Cc2ccccc2)C(=O)O)N1,geom_drugs,True,batch2,-5.78117561340332,0.3128381073474884,2.9226036071777344,3.8664417266845694,1.9311563968658447,1.1033978462219238,1.0,0.9711086750030518,0.5833333134651184,0.0,2.160086870193481,0.0,0.1380474269390106,2.8073081970214844,0.7495279312133789,0.1434733122587204,1.0,0.0,0.0,6.0,19.0,4.0,2.0,0.0281666666269302,0.4249317646026611,-5.78117561340332
SLABZIVVNANDMK-UHFFFAOYSA-N,SLABZIVVNANDMK,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccco1,geom_drugs,True,batch2,-6.204690933227539,0.2467467039823532,3.279266357421875,2.478833675384521,1.970114588737488,0.9904229640960692,0.9999479055404664,0.59416264295578,0.5454545617103577,1.0,1.923153519630432,0.0,0.0,3.366328477859497,0.0,0.0,0.6271868348121643,0.0,0.0,8.0,10.0,4.0,3.0,0.5457777976989746,0.2073917388916015,-6.204690933227539
SLDJIZYGAIUIKI-UHFFFAOYSA-N,SLDJIZYGAIUIKI,O=S(=O)(c1ccc(Cl)cc1)N1CCN(CCc2ccncc2)CC1,geom_drugs,True,batch2,-4.139182090759277,0.2517094016075134,1.7134283781051636,1.697805881500244,3.0750715732574463,1.133362054824829,1.0,1.0,0.7083333134651184,0.0,2.1258506774902344,0.0,0.003000053577125,6.873054504394531,0.0,0.1749691665172577,0.1829335689544677,0.0,0.0,15.0,27.0,4.0,1.0,0.0,0.1524635404348373,-4.139182090759277
SLEKJWUWRHCCCD-UHFFFAOYSA-N,SLEKJWUWRHCCCD,COc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1,geom_drugs,True,batch2,-5.925134181976318,0.2411164939403534,2.587636709213257,3.590752124786377,3.3868746757507324,1.0831828117370603,1.0,1.0,0.5652173757553101,1.0,2.0182852745056152,0.0,0.0,5.783703804016113,0.1387974470853805,0.0,0.131423145532608,0.0,0.0,3.0,22.0,3.0,2.0,0.0,0.2274391055107116,-5.925134181976318
SLEZNJBEJMDVKQ-UHFFFAOYSA-N,SLEZNJBEJMDVKQ,CCCN1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch2,-5.109552383422852,0.2595593631267547,0.9240863919258118,0.8841623663902283,2.878812074661255,1.028903245925903,1.0,1.0,0.6818181872367859,1.0,1.971978545188904,0.0,0.0360103473067283,1.4785422086715698,0.9124000072479248,0.0755398645997047,1.0,1.0,0.977145254611969,7.0,21.0,4.0,3.0,0.2619999945163727,0.1914577782154083,-5.109552383422852
SLFGIOIONGJGRT-UHFFFAOYSA-N,SLFGIOIONGJGRT,CC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21,geom_drugs,True,batch2,-4.270608901977539,0.1859541982412338,4.651127338409424,5.236180305480957,1.7087777853012085,1.0974624156951904,0.6816017627716064,0.59416264295578,0.3478260934352875,0.0,2.2514007091522217,0.0,0.0327462963759899,5.218515872955322,0.4630087316036224,0.0906849578022956,1.0,0.0,0.0,5.0,10.0,1.0,1.0,0.0,0.1919215768575668,-4.270608901977539
SLFJWBYSKUDTQA-UHFFFAOYSA-N,SLFJWBYSKUDTQA,CCOC(=O)NC1(Nc2ccc(Cl)cn2)Oc2ccccc2O1,geom_drugs,True,batch2,-5.019998073577881,0.2512634098529815,3.7569000720977774,4.546732902526856,2.0015761852264404,0.9869821071624756,1.0,0.6938678622245789,0.5652173757553101,1.0,2.049280166625977,0.0,0.009088204242289,4.6004157066345215,0.239243134856224,0.0296782851219177,0.3812770545482635,0.0,0.0,5.0,12.0,5.0,2.0,0.2584523856639862,0.13485848903656,-5.019998073577881
SLGBYCYQQULCMK-UHFFFAOYSA-N,SLGBYCYQQULCMK,O=S(=O)(NC1CCCCC1Nc1ccccc1)c1ccccc1,geom_drugs,True,batch2,-4.777098655700684,0.2410137802362442,4.510152816772461,5.006095409393311,2.114980459213257,1.0876559019088743,1.0,0.9232904314994812,0.4347825944423675,1.0,1.886426329612732,0.0,0.0,7.917744159698486,0.0,0.0,0.4371622800827026,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.5582576990127563,-4.777098655700684
SLJFDIKVPQXXPP-UHFFFAOYSA-N,SLJFDIKVPQXXPP,COc1ccccc1NC(=S)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl,geom_drugs,True,batch2,-4.738136291503906,0.2154246866703033,4.657316207885742,5.346327304840088,2.524491786956787,1.1623799800872805,0.9409895539283752,0.7716982960700989,0.4347825944423675,2.0,2.021291971206665,0.0,0.0,6.891727447509766,0.4250918328762054,0.0,1.0,0.0,0.0,7.0,15.0,2.0,4.0,0.0159333329647779,0.2937856316566467,-4.738136291503906
SLMBOBUURXHRJS-UHFFFAOYSA-N,SLMBOBUURXHRJS,CC(C)c1ccc(NC(=S)N(C)CCc2ccccn2)cc1,geom_drugs,True,batch2,-4.962275505065918,0.250876247882843,3.926633834838867,3.849005937576294,0.7039287090301514,1.0943368673324585,1.0,1.0,0.5,0.0,2.191027402877808,0.0,0.0,4.853085041046143,0.3736965954303741,0.0,0.2145287990570068,0.0,0.0,10.0,21.0,1.0,2.0,0.0,0.1849920600652694,-4.962275505065918
SLNMDCZGLGUNRF-UHFFFAOYSA-O,SLNMDCZGLGUNRF,CCC(=O)OC1(C#CCOc2ccc(OC)cc2)CC[NH+](C)CC1,geom_drugs,True,batch2,-4.70990800857544,0.2527557611465454,3.436743259429932,3.0468509197235107,2.3637280464172363,1.161663055419922,1.0,0.9970521926879884,0.5,0.0,2.2861783504486084,0.0,0.0057228324003517,6.464945316314697,0.4974572360515594,0.0822226256132125,0.4693112671375274,0.0,0.0,5.0,20.0,2.0,3.0,0.0,0.1702413558959961,-4.70990800857544
SLSKJGYNIJRFDV-UHFFFAOYSA-N,SLSKJGYNIJRFDV,CN(NC(=O)COc1ccccc1)C1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch2,-5.468652248382568,0.2527721226215362,3.3335623741149902,3.100820541381836,0.8430389165878296,1.0387957096099854,1.0,0.94516521692276,0.5833333134651184,0.0,2.376335382461548,0.0,0.0,5.612092971801758,0.6460837125778198,0.0,0.8312549591064453,0.0,0.0,4.0,18.0,4.0,1.0,0.2673333287239074,0.1937057375907898,-5.468652248382568
SLSQFPHWCRRUQU-UHFFFAOYSA-N,SLSQFPHWCRRUQU,CCc1ccccc1NC(=S)N1CCN(c2ccccc2F)CC1,geom_drugs,True,batch2,-6.84782075881958,0.2403589040040969,2.880344152450561,2.992488145828247,1.401053786277771,1.133419394493103,1.0,1.0,0.625,1.0,2.0865299701690674,0.0,0.0,4.548774719238281,0.3836117386817932,0.0,0.7466686964035034,0.0,0.0,6.0,24.0,3.0,3.0,0.0,0.1781673282384872,-6.84782075881958
SLSZBZFKIKJGBE-UHFFFAOYSA-N,SLSZBZFKIKJGBE,Cc1cc(C)nc(/N=C(\N)Nc2ccc3c(c2)OCCO3)n1,geom_drugs,True,batch2,-3.451981544494629,0.2496050745248794,4.721710681915283,4.0498528480529785,0.562785804271698,0.9524587988853456,0.9343103766441344,0.6979365348815918,0.4545454680919647,0.0,2.142350912094116,0.0,0.0075039295479655,5.26314640045166,0.2042335271835327,0.0434980951249599,0.2715010344982147,0.0,0.0,8.0,13.0,3.0,1.0,0.2475000023841858,0.1473765075206756,-3.451981544494629
SLUZGJXTGTZSEH-UHFFFAOYSA-N,SLUZGJXTGTZSEH,Cc1cc(C)cc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)c1,geom_drugs,True,batch2,-5.536232948303223,0.2364357113838195,3.4464690685272217,3.90177321434021,1.5818803310394287,1.1019928455352783,0.9211735129356384,0.7721186280250549,0.5,0.0,2.1314258575439453,0.0,0.0120060062035918,2.797600507736206,0.0,0.0250039938837289,1.0,0.0,0.0,6.0,14.0,1.0,0.0,0.0,0.2570922076702118,-5.536232948303223
SLVLAQMLGDFJHS-UHFFFAOYSA-N,SLVLAQMLGDFJHS,CC(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccccc1Cl,geom_drugs,True,batch2,-4.979722499847412,0.246139720082283,3.159396886825561,4.089264869689941,2.213639497756958,0.9959282875061036,1.0,0.8714034557342529,0.6363636255264282,1.0,2.014634132385254,0.0,0.0,2.064495801925659,0.023171754553914,0.0,0.7828061580657959,0.0,0.0,5.0,17.0,5.0,1.0,0.2676388919353485,0.4237730205059051,-4.979722499847412
SLVSXPGULVQAJS-WOJGMQOQSA-N,SLVSXPGULVQAJS,CCOC(=O)c1c(C)c(/C=N/Nc2ccccc2)n(C)c1C,geom_drugs,True,batch2,-4.421982765197754,0.2542121708393097,3.6000776290893555,3.381166458129883,0.8112452030181885,1.0339211225509644,1.0,1.0,0.6363636255264282,0.0,2.268273115158081,0.0,0.0025893233250826,6.601898193359375,0.5334867835044861,0.0467411130666732,0.5764025449752808,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.154654860496521,-4.421982765197754
SMBFJXLFNSYFMQ-UHFFFAOYSA-N,SMBFJXLFNSYFMQ,Cc1nonc1C(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1,geom_drugs,True,batch2,-5.81867790222168,0.2504420280456543,3.4824671745300293,2.5623295307159424,0.4808347225189209,1.1245591640472412,1.0,1.0,0.5416666865348816,0.0,2.119312286376953,0.0,0.0,5.628440856933594,0.6454887986183167,0.0,0.8356680274009705,0.0,0.0,11.0,27.0,1.0,2.0,0.0312777794897556,0.1607566028833389,-5.81867790222168
SMBUPPMKJAIWDJ-UHFFFAOYSA-O,SMBUPPMKJAIWDJ,NC(=O)c1ccc[n+](CC(=O)Nc2ccccc2C(=O)O)c1,geom_drugs,True,batch2,-6.943994522094727,0.2572285532951355,1.256749153137207,1.5924205780029297,2.797037124633789,0.9321576952934264,1.0,1.0,0.8181818127632141,1.0,1.9074214696884155,0.0,0.0,0.5554017424583435,0.9565038084983826,0.0,1.0,0.0,0.0,6.0,20.0,5.0,4.0,0.635357141494751,0.224934846162796,-6.943994522094727
SMCRTHWPOSSCKG-UHFFFAOYSA-N,SMCRTHWPOSSCKG,CCOc1cc2c(cc1OC)C(c1cccc([N+](=O)[O-])c1)NCC2,geom_drugs,True,batch2,-5.3729634284973145,0.2599563300609588,3.720392942428589,4.601161003112793,2.51230525970459,1.07374906539917,1.0,1.0,0.5416666865348816,0.0,2.2757551670074463,0.0,0.0190929155796766,6.054028034210205,0.3977250754833221,0.1463039815425872,0.1122239232063293,0.0,0.0,8.0,23.0,2.0,3.0,0.075722225010395,0.1535621136426925,-5.3729634284973145
SMEVRPRDZYLEDV-UHFFFAOYSA-N,SMEVRPRDZYLEDV,CCOC(=O)c1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1,geom_drugs,True,batch2,-5.274242401123047,0.240283653140068,5.215585708618164,6.113903522491455,3.387272596359253,1.1432545185089111,1.0,0.7279486656188965,0.4583333432674408,1.0,1.8380050659179688,0.0,1.731462084819668e-09,11.307428359985352,0.0,0.0474273860454559,0.3219080567359924,0.0,0.0,3.0,17.0,4.0,0.0,0.1804761886596679,0.3043355047702789,-5.274242401123047
SMJMNZUWMTYTII-UHFFFAOYSA-N,SMJMNZUWMTYTII,O=C(NCC1CCCO1)c1cccnc1NCc1ccc(F)cc1,geom_drugs,True,batch2,-5.0315423011779785,0.2413995116949081,4.302099704742432,2.9728751182556152,-0.3573998808860779,1.072544813156128,1.0,0.8701874017715454,0.5,1.0,1.951537489891052,0.0,0.0,5.431854248046875,0.5924766063690186,0.0,0.737054705619812,1.0,0.7976526618003845,12.0,16.0,2.0,3.0,0.0216666664928197,0.1988433450460434,-5.0315423011779785
SMLYTUXSARWMRU-UHFFFAOYSA-N,SMLYTUXSARWMRU,N/C(=N\OC(=O)Oc1ccccc1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-2.587932109832764,0.2746482491493225,2.9459381103515625,4.067395687103272,2.673177480697632,0.9067240357398988,1.0,0.8195165395736694,0.6363636255264282,1.0,2.071402788162231,0.0,0.0220602508634328,3.417890787124634,0.0,0.0446472913026809,0.3445122241973877,0.0,0.0,3.0,15.0,5.0,1.0,0.5942708253860474,0.6851756572723389,-2.587932109832764
SMPFSTYFGAMXRA-FNORWQNLSA-N,SMPFSTYFGAMXRA,Cc1cc(C)cc(NC(=O)C2CCCN2/C=C/C(=O)C(F)(F)F)c1,geom_drugs,True,batch2,-5.777536392211914,0.1914510726928711,4.71425724029541,3.161470651626587,0.071272537112236,1.0663799047470093,0.7898178100585938,0.6724134087562561,0.4583333432674408,1.0,1.7950553894042969,0.0,0.0053444313816726,1.3585522174835205,0.6241224408149719,0.0124757615849375,1.0,0.0,0.0,4.0,12.0,2.0,2.0,0.0,0.156450554728508,-5.777536392211914
SMPXBGMSYNGXDF-UHFFFAOYSA-N,SMPXBGMSYNGXDF,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1,geom_drugs,True,batch2,-5.827657699584961,0.2405211329460144,3.787506341934204,4.097955226898193,1.887892365455628,1.1174479722976685,1.0,1.0,0.5833333134651184,1.0,2.035076141357422,0.0,0.0,2.387051820755005,0.0,0.0,0.4464901983737945,0.0,0.0,4.0,25.0,4.0,3.0,0.0,0.1862533688545227,-5.827657699584961
SMQQJKWZAAYCDV-UHFFFAOYSA-N,SMQQJKWZAAYCDV,Fc1ccccc1N1CCN(Cc2c(F)cccc2F)CC1,geom_drugs,True,batch2,-6.576982021331787,0.3229158818721771,3.0151679515838623,3.5414276123046875,1.3509130477905271,0.9633548259735109,1.0,1.0,0.6363636255264282,0.0,2.2435638904571533,0.0,0.1383962631225586,3.160163164138794,0.684445321559906,0.1384511888027191,1.0,0.0,0.0,6.0,24.0,2.0,2.0,0.0,0.1304029375314712,-6.576982021331787
SMSNVVCEJBBPAZ-UHFFFAOYSA-N,SMSNVVCEJBBPAZ,COc1ccccc1NC(=S)N1CCN(C(=O)C2CCCO2)CC1,geom_drugs,True,batch2,-5.839221477508545,0.2403753399848938,3.728731870651245,4.601022720336914,2.726064443588257,1.1315268278121948,1.0,1.0,0.5416666865348816,1.0,2.059476852416992,0.0,0.0,2.7893316745758057,0.0,0.0,0.3651214241981506,0.0,0.0,2.0,23.0,4.0,4.0,0.0,0.146764799952507,-5.839221477508545
SMWKYXQWMUYNMC-UHFFFAOYSA-N,SMWKYXQWMUYNMC,Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1F,geom_drugs,True,batch2,-5.7610931396484375,0.2478822767734527,4.314025402069092,4.0377116203308105,1.111130952835083,0.9930896162986756,0.9657169580459596,0.8223690986633301,0.5,0.0,2.108217716217041,0.0,0.0,4.9066667556762695,0.1692644655704498,0.0,0.7262673377990723,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1234190464019775,-5.7610931396484375
SNGZYDWWLUKFQC-UHFFFAOYSA-N,SNGZYDWWLUKFQC,CCOc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)nc2c1,geom_drugs,True,batch2,-5.346157550811768,0.2406976968050003,0.9725792407989502,2.04361891746521,3.284590244293213,1.1046020984649658,1.0,1.0,0.7083333134651184,1.0,1.819165587425232,0.0,0.0,2.1525490283966064,0.0758062079548835,0.0,0.3486448526382446,0.0,0.0,10.0,21.0,5.0,2.0,0.1587499976158142,0.3486276268959045,-5.346157550811768
SNISWYBJZCJQIY-UHFFFAOYSA-N,SNISWYBJZCJQIY,CN1CCOc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21,geom_drugs,True,batch2,-5.537078380584717,0.2613823413848877,3.54385757446289,4.896586894989014,2.419551372528076,0.9591397643089294,1.0,0.9232904314994812,0.5454545617103577,0.0,2.266932964324951,0.0,0.0,5.088104248046875,0.4078206419944763,0.0,0.7946299910545349,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.145322099328041,-5.537078380584717
SNJGUULXTCXKFR-UHFFFAOYSA-N,SNJGUULXTCXKFR,O=C(NCCCN1CCc2ccccc2C1)Nc1ccc(Br)cc1,geom_drugs,True,batch2,-5.0291008949279785,0.2686423063278198,2.441650390625,3.2814595699310303,2.849850416183472,1.1499642133712769,1.0,0.9711086750030518,0.5833333134651184,0.0,2.235136270523072,0.0,0.0408918038010597,3.352009057998657,0.0,0.0822574123740196,1.0,0.0,0.0,2.0,19.0,4.0,3.0,0.0,0.1697366535663604,-5.0291008949279785
SNKXUMLGRFCBME-UHFFFAOYSA-N,SNKXUMLGRFCBME,O=C(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,-5.528651237487793,0.3067196309566498,3.236849069595337,4.422930717468262,2.244997262954712,1.103885293006897,1.0,1.0,0.5833333134651184,0.0,2.330134153366089,0.0,0.1244681030511856,3.9269051551818848,0.5313150882720947,0.1420454829931259,1.0,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.2263256013393402,-5.528651237487793
SNQXWEDASGPDRO-UHFFFAOYSA-O,SNQXWEDASGPDRO,COc1cc(C[NH2+]Cc2ccccc2)c(Br)cc1OC1CCCC1,geom_drugs,True,batch2,-4.839865207672119,0.2266380339860916,4.672360420227051,5.287059783935547,1.984540343284607,1.1861791610717771,0.9110243320465088,0.7976417541503906,0.375,1.0,1.7561709880828855,0.0,0.0195230450481176,5.571226596832275,0.0,0.1592414826154709,0.2029711455106735,0.0,0.0,6.0,16.0,1.0,1.0,0.0,0.1327590942382812,-4.839865207672119
SNTXEDZIOQLSFR-UHFFFAOYSA-N,SNTXEDZIOQLSFR,CCc1cc2c(CN3CCN(C)CC3)cc(=O)oc2cc1O,geom_drugs,True,batch2,-4.845624923706055,0.2484807968139648,4.274713039398193,5.24863338470459,2.488832235336304,1.0237419605255127,1.0,0.9192217588424684,0.5454545617103577,1.0,2.0551083087921143,0.0,0.0106254443526268,5.445878505706787,0.2467653453350067,0.0749927386641502,0.5021751523017883,0.0,0.0,4.0,17.0,2.0,2.0,0.0,0.1483826786279678,-4.845624923706055
SNUZTWREULEGHD-UHFFFAOYSA-N,SNUZTWREULEGHD,Cc1c(NC(=S)Nc2ccccc2C(F)(F)F)cccc1[N+](=O)[O-],geom_drugs,True,batch2,-5.343386650085449,0.2357905060052871,3.4155640602111816,3.19699764251709,0.9267476201057434,1.007741928100586,1.0,0.7457547783851624,0.5833333134651184,2.0,1.8866345882415767,0.0,0.0018192047718912,5.974048614501953,0.5884135961532593,0.0124564198777079,0.6289945840835571,0.0,0.0,12.0,14.0,5.0,2.0,0.1199999973177909,0.1283949315547943,-5.343386650085449
SNXVPJBBYSEJTR-ZHACJKMWSA-N,SNXVPJBBYSEJTR,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1/C=C/c1ccccc1,geom_drugs,True,batch2,-4.705305576324463,0.2613632082939148,4.097238063812256,5.060381889343262,2.2623894214630127,1.1040860414505005,1.0,0.94516521692276,0.5416666865348816,1.0,1.6508089303970337,0.0,0.0459053218364715,3.3576910495758057,0.530015230178833,0.0461915843188762,1.0,0.0,0.0,7.0,18.0,3.0,3.0,0.0463000014424324,0.1786037683486938,-4.705305576324463
SNYNBBQCWAIENR-UHFFFAOYSA-N,SNYNBBQCWAIENR,O=C(NC(=S)NC1CCCCCCCCCCC1)c1cccnc1,geom_drugs,True,batch2,-4.111998558044434,0.2500375211238861,2.288580894470215,3.480754375457764,2.765557289123535,1.221419334411621,1.0,1.0,0.6666666865348816,0.0,2.190864086151123,0.0,0.0,0.862226665019989,0.8686467409133911,0.0,1.0,0.0,0.0,2.0,20.0,4.0,2.0,0.0,0.1671627908945083,-4.111998558044434
SNZLNDOMNMJIPH-UHFFFAOYSA-N,SNZLNDOMNMJIPH,COc1ccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)cc1,geom_drugs,True,batch2,-5.850350379943848,0.2409220188856125,3.830946683883667,4.561487674713135,2.8775103092193604,1.0920143127441406,1.0,0.949233889579773,0.5416666865348816,1.0,1.845198631286621,0.0,0.0,2.8232898712158203,0.0,0.0,0.4752860069274902,0.0,0.0,4.0,20.0,4.0,2.0,0.0,0.2708035111427307,-5.850350379943848
SODFWAHNAQBQBK-UHFFFAOYSA-O,SODFWAHNAQBQBK,CCC[NH+](CCC)C(C)C(=O)NCC1(c2ccccc2)CCCC1,geom_drugs,True,batch2,-5.446296691894531,0.2799924314022064,0.5369471311569214,1.7333259582519531,3.2253897190093994,1.2711111307144165,1.0,1.0,0.75,1.0,2.096440076828003,0.0,0.0888520777225494,4.01105546951294,0.4542588293552398,0.1047341972589492,1.0,0.0,0.0,16.0,35.0,3.0,2.0,0.0,0.1920396536588668,-5.446296691894531
SODNHZYMOYNEKW-UHFFFAOYSA-O,SODNHZYMOYNEKW,O=C1C2CC[NH+](CC2)C1Cc1ccc(OCc2ccccc2)cc1,geom_drugs,True,batch2,-5.748254776000977,0.3161885440349579,0.9954928159713744,2.623922348022461,3.2028110027313232,1.118537664413452,1.0,1.0,0.75,0.0,2.140464305877685,0.0,0.1459562331438064,3.248404741287231,0.8391069173812866,0.1460417509078979,0.5461528897285461,0.0,0.0,9.0,27.0,3.0,2.0,0.0,0.1191946417093277,-5.748254776000977
SOEFCTBDVHRGON-KRWDZBQOSA-N,SOEFCTBDVHRGON,CCCCCCCN1CCC(=O)N([C@H](CO)CC(C)C)CC1,geom_drugs,True,batch2,-5.229022026062012,0.2736507356166839,3.827584981918335,4.438777446746826,1.951407790184021,1.2092329263687134,1.0,1.0,0.5,1.0,1.7936761379241943,0.0,0.0746630951762199,4.157641410827637,0.0,0.0939023271203041,0.8551149368286133,1.0,0.7893948554992676,12.0,31.0,1.0,2.0,0.0,0.2275518625974655,-5.229022026062012
SOEFWXCQAOGOAY-UHFFFAOYSA-N,SOEFWXCQAOGOAY,CCCc1nc2sc3c(=O)n(N)cnc3c2c2c1CCCC2,geom_drugs,True,batch2,-4.128382205963135,0.2187251895666122,4.84293270111084,3.990435361862183,1.5940768718719482,0.9914838671684264,0.848355770111084,0.468513935804367,0.5,0.0,2.2554781436920166,0.0,0.0,1.9675272703170776,0.3631874620914459,0.0,1.0,0.0,0.0,0.0,7.0,4.0,1.0,0.1840000003576278,0.1490441858768463,-4.128382205963135
SOGFJQLZLRYRKC-UHFFFAOYSA-N,SOGFJQLZLRYRKC,CN1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1,geom_drugs,True,batch2,-7.184018611907959,0.2951982617378235,1.4246009588241575,0.6357348561286926,2.37797212600708,0.988415777683258,1.0,1.0,0.7727272510528564,0.0,2.2408459186553955,0.0,0.0848879590630531,3.0179967880249023,0.8015820980072021,0.0855938643217086,0.4315483570098877,0.0,0.0,8.0,20.0,5.0,2.0,0.0186111107468605,0.083886794745922,-7.184018611907959
SOGVLVLJMVAFPR-UHFFFAOYSA-N,SOGVLVLJMVAFPR,Cc1nn(CCC(N)=S)c2nc(-c3cccs3)cc(C(F)(F)F)c12,geom_drugs,True,batch2,-5.145012378692627,0.185034692287445,4.805876731872559,4.745645523071289,0.7674187421798706,1.0404014587402344,0.7691609859466553,0.6201061010360718,0.375,1.0,1.8424499034881592,0.0,0.0001287523773498,7.105344295501709,0.1760107427835464,0.0116605516523122,0.4340499639511108,0.0,0.0,4.0,11.0,1.0,1.0,0.0,0.183210015296936,-5.145012378692627
SONJVEWBAAHKRQ-UHFFFAOYSA-N,SONJVEWBAAHKRQ,CC1(C)CC(=O)C=C(Nc2ccc(OCC(F)(F)C(F)F)cc2)C1,geom_drugs,True,batch2,-5.9022369384765625,0.2352539747953415,0.7786031365394592,2.1469688415527344,3.2064008712768555,1.062595009803772,1.0,1.0,0.625,2.0,1.7819768190383911,0.0,0.0078511107712984,3.43251895904541,0.7486590147018433,0.0079579493030905,1.0,0.0,0.0,8.0,21.0,2.0,2.0,0.0,0.1937249302864074,-5.9022369384765625
SOQVNWICLDOCBW-UHFFFAOYSA-N,SOQVNWICLDOCBW,Nc1nc(NCCOCCO)nc(NC2CCCCC2)c1[N+](=O)[O-],geom_drugs,True,batch2,-3.897834300994873,0.2314117401838302,4.165244102478027,4.112492084503174,0.6574370861053467,1.109849452972412,0.9983095526695251,0.6501182317733765,0.4583333432674408,2.0,1.865273356437683,0.0,0.0026988724712282,6.239828109741211,0.2214454561471939,0.0543867163360118,0.4479469358921051,0.0,0.0,14.0,14.0,5.0,4.0,0.7371666431427002,0.1439204514026641,-3.897834300994873
SORSMGLEZNKSED-UHFFFAOYSA-O,SORSMGLEZNKSED,C[NH+](C)CCCNC(=O)N1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch2,-4.895423889160156,0.2672616839408874,3.39309024810791,3.957383871078491,1.5097678899765017,1.1184515953063965,1.0,0.8276538848876953,0.4583333432674408,0.0,2.1165714263916016,0.0,0.0372276566922664,2.5283122062683105,0.0,0.0833451375365257,1.0,0.0,0.0,8.0,18.0,4.0,2.0,0.0,0.1593983769416809,-4.895423889160156
STBGDOHMANXPQI-UHFFFAOYSA-N,STBGDOHMANXPQI,COC(=O)CN1C(=S)N(C)C(=O)C1CC(=O)Nc1ccccc1,geom_drugs,True,batch2,-5.742560863494873,0.2528957724571228,2.3104190826416016,3.8104851245880127,2.534379720687866,1.038365602493286,1.0,1.0,0.695652186870575,0.0,2.126848220825196,0.0,0.0002229248639196,7.4569501876831055,0.0139846485108137,0.0413731895387172,0.4661971926689148,0.0,0.0,2.0,21.0,5.0,2.0,0.2255952358245849,0.3590235114097595,-5.742560863494873
SXNLWWSZNPDTEX-UHFFFAOYSA-O,SXNLWWSZNPDTEX,COc1cc(C)ccc1OCCCC[NH2+]Cc1ccccc1,geom_drugs,True,batch2,-4.930885314941406,0.302055299282074,1.7458693981170654,2.9716672897338867,2.696835517883301,1.0947957038879397,1.0,1.0,0.6363636255264282,1.0,2.034883975982666,0.0,0.1359729915857315,3.4363369941711426,0.6868621706962585,0.1378850191831588,1.0,0.0,0.0,7.0,25.0,3.0,3.0,0.0,0.1419415473937988,-4.930885314941406
SXTBZZMSMZDYHJ-UHFFFAOYSA-N,SXTBZZMSMZDYHJ,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch2,-5.252115249633789,0.2878471314907074,1.523503065109253,2.7205557823181152,2.262502670288086,1.1157275438308716,1.0,1.0,0.5833333134651184,1.0,2.090275764465332,0.0,0.1051221936941146,2.05649209022522,0.9489665627479552,0.1457694172859192,1.0,1.0,0.6685364246368408,9.0,20.0,3.0,3.0,0.0,0.0963054224848747,-5.252115249633789
SXTJYJWTABLXIS-UHFFFAOYSA-N,SXTJYJWTABLXIS,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccco1,geom_drugs,True,batch2,-4.6510210037231445,0.1790503859519958,4.834444522857666,5.2549543380737305,1.6571922302246094,0.9387240409851074,0.6937139630317688,0.520400881767273,0.409090906381607,1.0,1.9585888385772705,0.0,0.0,6.897827625274658,0.0953799858689308,0.0,0.3149244785308838,0.0,0.0,4.0,9.0,3.0,2.0,0.204428568482399,0.1938426494598388,-4.6510210037231445
SXVANKZQAUVDKG-UHFFFAOYSA-N,SXVANKZQAUVDKG,CCN1CCN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1,geom_drugs,True,batch2,-5.92344331741333,0.2644201815128326,0.8110846281051636,1.1728463172912598,2.911264419555664,1.0428674221038818,1.0,1.0,0.7727272510528564,0.0,2.185088872909546,0.0,0.0263569094240665,5.098697185516357,0.0,0.1298189163208007,0.2925729751586914,0.0,0.0,4.0,25.0,5.0,2.0,0.0961904749274253,0.1877123862504959,-5.92344331741333
SXWZAVQPSKTIOC-UHFFFAOYSA-N,SXWZAVQPSKTIOC,CC(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch2,-5.8930745124816895,0.2428268492221832,3.6580069065094,2.7710113525390625,0.3025726675987243,1.037792086601257,1.0,1.0,0.5909090638160706,1.0,1.6977224349975586,0.0,0.0,3.992959260940552,0.3432870805263519,0.0,0.80837082862854,0.0,0.0,10.0,22.0,2.0,1.0,0.0,0.1766617894172668,-5.8930745124816895
SYABEILRJCUMSV-CIAFOILYSA-N,SYABEILRJCUMSV,C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2Cl)cc1,geom_drugs,True,batch2,-4.177524089813232,0.2503334283828735,3.577380657196045,4.428711414337158,3.139860153198242,1.1365160942077637,1.0,0.7716982960700989,0.5,0.0,2.1211037635803223,0.0,0.0,3.530833959579468,0.3765610456466675,0.0,0.5108703970909119,0.0,0.0,3.0,15.0,3.0,1.0,0.0,0.1597901284694671,-4.177524089813232
SYDIJNIPVCIVBT-UHFFFAOYSA-N,SYDIJNIPVCIVBT,CCOC(=O)N1CCN(C(=S)Nc2cccc(C)c2C)CC1,geom_drugs,True,batch2,-5.296619415283203,0.2503151595592499,4.119739532470703,4.430830478668213,1.8112496137619016,1.0761290788650513,1.0,0.927359104156494,0.5454545617103577,1.0,2.011035919189453,0.0,0.0200388766825199,2.486100196838379,0.0,0.0455237738788127,0.1539468467235565,0.0,0.0,6.0,21.0,4.0,4.0,0.0,0.1484936028718948,-5.296619415283203
SYHQGJPSSJBLEG-UHFFFAOYSA-N,SYHQGJPSSJBLEG,Cc1cccc(C)c1NC(=S)NCCc1ccc(O)c(O)c1,geom_drugs,True,batch2,-5.887253284454346,0.2224490642547607,3.422577381134033,4.482336521148682,3.103248834609986,1.045103907585144,1.0,0.8454599976539612,0.5909090638160706,3.0,1.7954596281051636,0.0,0.0,3.844050645828247,0.1339000016450882,0.0,0.3899880051612854,0.0,0.0,4.0,15.0,3.0,2.0,0.0564999990165233,0.2806827425956726,-5.887253284454346
SYIUQRCFDDPMCK-UHFFFAOYSA-N,SYIUQRCFDDPMCK,CC(C)N(CC#CC(O)(c1ccccc1)c1ccccc1)CCO,geom_drugs,True,batch2,-5.105446815490723,0.2301581352949142,3.5086612701416016,4.051600933074951,1.4538458585739136,1.1669390201568604,1.0,1.0,0.5416666865348816,2.0,1.8733227252960205,0.0,0.0,6.616144180297852,0.0,0.0,0.2884116470813751,0.0,0.0,11.0,25.0,2.0,1.0,0.0,0.1774859130382537,-5.105446815490723
SYJINUQHFMETCP-UHFFFAOYSA-O,SYJINUQHFMETCP,COc1ccc(OC)c(C[NH+]2CCC(Cc3ccccc3)CC2)c1,geom_drugs,True,batch2,-5.645511627197266,0.2797718048095703,3.7510862350463854,4.227865219116211,1.99789035320282,1.176286697387695,1.0,1.0,0.5416666865348816,0.0,2.2967309951782227,0.0,0.0658824667334556,4.46881914138794,0.4929201602935791,0.0985286906361579,1.0,0.0,0.0,8.0,27.0,1.0,2.0,0.0,0.1404290050268173,-5.645511627197266
SYLCAKKHQIYPFC-UHFFFAOYSA-N,SYLCAKKHQIYPFC,O=C(NC(NCc1ccccc1)C(Cl)(Cl)Cl)c1cccnc1,geom_drugs,True,batch2,-5.491470336914063,0.2422859966754913,3.435823917388916,4.220139503479004,2.6647067070007324,1.0485734939575195,1.0,0.8949297666549683,0.5909090638160706,1.0,1.801763772964477,0.0,0.0,2.4097659587860107,0.0,0.0,0.4525178372859955,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.1842598766088485,-5.491470336914063
SYMAGBODNQIFAB-UHFFFAOYSA-O,SYMAGBODNQIFAB,COc1ccc(OC)c(C[NH2+]CCc2ccc(OC)c(OC)c2)c1,geom_drugs,True,batch2,-5.048974990844727,0.2923928797245025,2.352212190628052,3.504647016525269,2.885655879974365,1.1519999504089355,1.0,1.0,0.5833333134651184,1.0,1.9544914960861208,0.0,0.1159191727638244,3.822458028793335,0.6063265800476074,0.1277093142271042,1.0,0.0,0.0,6.0,22.0,3.0,3.0,0.0,0.173234686255455,-5.048974990844727
SYMWOTCPDBUIJE-QPSGOUHRSA-N,SYMWOTCPDBUIJE,COc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1OC,geom_drugs,True,batch2,-4.987748146057129,0.258280336856842,1.2214478254318235,2.7570340633392334,3.057944059371948,1.0246881246566772,1.0,0.9289505481719972,0.5833333134651184,0.0,2.441222667694092,0.0,0.0103253088891506,3.893530607223511,0.8004677891731262,0.0116446195170283,0.4529663026332855,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1436875909566879,-4.987748146057129
SYOFNKQBQKQDQY-UHFFFAOYSA-O,SYOFNKQBQKQDQY,Cc1nc(NCCC[NH+]2CCOCC2)c2oc3ccccc3c2n1,geom_drugs,True,batch2,-5.76796293258667,0.2409272789955139,3.7359073162078857,4.754630088806152,2.868868112564087,1.0918996334075928,1.0,0.86733478307724,0.5833333134651184,1.0,1.929437160491944,0.0,6.546571057697292e-06,9.269342422485352,0.0,0.1307858675718307,0.302188903093338,0.0,0.0,4.0,15.0,4.0,2.0,0.0513333342969417,0.1372125148773193,-5.76796293258667
SYOKIDBDQMKNDQ-XWTIBIIYSA-N,SYOKIDBDQMKNDQ,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,geom_drugs,True,batch2,-8.002179145812988,0.2778355479240417,2.162497043609619,3.595050811767578,2.340762138366699,1.0441863536834717,1.0,1.0,0.6818181872367859,2.0,1.8789268732070925,0.0,0.100759245455265,2.265565633773804,0.7841706871986389,0.1253394782543182,1.0,0.0,0.0,10.0,25.0,4.0,2.0,0.2181333303451538,0.252657800912857,-8.002179145812988
SYQCMWPYFILWCG-UHFFFAOYSA-O,SYQCMWPYFILWCG,CC1CC[NH+](CC(O)COC2CCC(C(C)(C)C)CC2)CC1,geom_drugs,True,batch2,-5.770411014556885,0.2481486201286316,2.064235210418701,3.207246780395508,2.8220534324646,1.2203583717346191,1.0,1.0,0.6363636255264282,1.0,2.00433349609375,0.0,0.0180222019553184,5.334274768829346,0.0,0.1125653609633445,1.0,0.0,0.0,12.0,35.0,1.0,2.0,0.0,0.1863269507884979,-5.770411014556885
SYXBZXIBLPRJPY-UHFFFAOYSA-N,SYXBZXIBLPRJPY,Cc1ccc(S(=O)(=O)CCN2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch2,-5.232982158660889,0.2462552636861801,0.7172330021858215,1.6717448234558103,3.071706771850586,1.1359426975250244,1.0,1.0,0.5833333134651184,1.0,1.8533334732055664,0.0,0.0131494319066405,5.757760047912598,0.0,0.1349709928035736,0.6847971081733704,0.0,0.0,11.0,23.0,4.0,0.0,0.0,0.133012592792511,-5.232982158660889
SYZQHUKSCGIXGW-UHFFFAOYSA-N,SYZQHUKSCGIXGW,CC(=O)c1ccc(N2CCN(C(=S)NCc3ccco3)CC2)cc1,geom_drugs,True,batch2,-6.407387733459473,0.2404665648937225,1.284561038017273,2.9895341396331787,2.6865479946136475,1.1222366094589231,1.0,1.0,0.6666666865348816,1.0,1.92415452003479,0.0,0.0,4.6292924880981445,0.2232210785150528,0.0,0.6703611612319946,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.1598580181598663,-6.407387733459473
SZCXODOWBCGASI-GIJQJNRQSA-N,SZCXODOWBCGASI,Cc1ccc(NCC(=O)N/N=C/c2cc(O)ccc2[N+](=O)[O-])cc1,geom_drugs,True,batch2,-5.217264652252197,0.2105924040079116,5.376142501831055,6.19428014755249,2.6733269691467285,1.0376200675964355,0.9110243320465088,0.8235852122306824,0.375,2.0,1.915135145187378,0.0,0.0,9.92509937286377,0.0,0.0,0.7160810828208923,0.0,0.0,2.0,17.0,1.0,1.0,0.1184583306312561,0.1110387444496154,-5.217264652252197
SZEZZCJEWYJFKE-UHFFFAOYSA-N,SZEZZCJEWYJFKE,CC[N+](C)(CC)CC(O)COCC1COc2ccccc2O1,geom_drugs,True,batch2,-6.238885402679443,0.2406660616397857,2.4653096199035645,3.1307170391082764,1.910896897315979,1.1066666841506958,1.0,1.0,0.6818181872367859,1.0,1.8360003232955933,0.0,0.0,3.648523569107056,0.7535246014595032,0.0,1.0,1.0,0.4382747411727905,9.0,26.0,3.0,4.0,0.0,0.6483291983604431,-6.238885402679443
SZIVQQUSZZISHN-UHFFFAOYSA-N,SZIVQQUSZZISHN,CNC(=S)NNC(=O)c1cccn(Cc2ccccc2)c1=O,geom_drugs,True,batch2,-6.518815994262695,0.2362019419670105,0.7257664203643799,1.2324217557907104,3.2347934246063232,0.9953548312187196,1.0,0.9929835200309752,0.6818181872367859,2.0,1.9093451499938965,0.0,0.0,2.301786661148072,0.6033346652984619,0.0,0.5482852458953857,2.0,1.6511521339416504,7.0,18.0,4.0,2.0,0.1684444397687912,0.3567818403244018,-6.518815994262695
SZIWVIWCUKRPAC-UHFFFAOYSA-O,SZIWVIWCUKRPAC,COc1ccc(CNCC(=O)Nc2cccc(S([NH3+])(=O)=O)c2)cc1,geom_drugs,True,batch2,-5.397619247436523,0.2408076077699661,0.7211835384368896,1.5733246803283691,3.198122262954712,1.0980358123779297,1.0,1.0,0.6666666865348816,1.0,1.666636943817139,0.0,0.0,2.4469892978668213,0.0,0.0,0.7649046182632446,1.0,0.3166061043739319,5.0,21.0,3.0,3.0,0.3724285662174225,0.1337982714176178,-5.397619247436523
SZJONDKVFGFOBR-UHFFFAOYSA-N,SZJONDKVFGFOBR,Cc1[nH]c2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2c1C,geom_drugs,True,batch2,-5.543909549713135,0.2952612638473511,0.54996657371521,2.2390692234039307,2.90438199043274,1.1565591096878052,1.0,1.0,0.625,1.0,2.076956987380981,0.0,0.1223474517464637,3.0035903453826904,0.7165609002113342,0.1235331073403358,1.0,0.0,0.0,7.0,22.0,3.0,4.0,0.0,0.119847148656845,-5.543909549713135
SZKHGLQOYFICIL-UHFFFAOYSA-N,SZKHGLQOYFICIL,CCOC(=O)C(NC(=O)CC)(Nc1cc(C)on1)C(F)(F)F,geom_drugs,True,batch2,-4.342880725860596,0.204310730099678,4.495082855224609,5.066415786743164,1.428551197052002,0.9563584327697754,0.807096540927887,0.5463443398475647,0.4545454680919647,1.0,1.7218830585479736,0.0,0.0014212768292054,6.124218463897705,0.2163756787776947,0.0241061374545097,0.6844069361686707,0.0,0.0,6.0,10.0,4.0,3.0,0.3186666667461395,0.2461165934801101,-4.342880725860596
SZONJLXWHGAUBS-UHFFFAOYSA-N,SZONJLXWHGAUBS,CCOc1ccc(C(=O)NCC(C)CN(C)C)cc1OCC,geom_drugs,True,batch2,-5.066771507263184,0.287458598613739,1.4067610502243042,1.0417351722717283,2.830240249633789,1.1219497919082642,1.0,1.0,0.6363636255264282,0.0,2.158815383911133,0.0,0.0821975991129875,4.274333477020264,0.4665878713130951,0.1096917614340782,1.0,0.0,0.0,2.0,22.0,3.0,3.0,0.0,0.1337873339653015,-5.066771507263184
SZPYQPMAOWSVHO-UHFFFAOYSA-N,SZPYQPMAOWSVHO,O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1F,geom_drugs,True,batch2,-5.1075849533081055,0.2559072077274322,3.315885066986084,4.045041561126709,3.09000301361084,0.9375197291374208,1.0,0.7976417541503906,0.5454545617103577,1.0,2.0044407844543457,0.0,0.0,1.3521571159362793,0.7212194800376892,0.0,0.8470028638839722,0.0,0.0,2.0,16.0,4.0,1.0,0.2696666717529297,0.1476119607686996,-5.1075849533081055
SZQCSFKQOCYCRP-UHFFFAOYSA-N,SZQCSFKQOCYCRP,CC1=C(C(=O)Nc2ccccn2)C(c2ccc(Br)cc2)NC(=S)N1,geom_drugs,True,batch2,-4.7986578941345215,0.2036162167787552,4.635357856750488,4.969971179962158,0.9920917749404908,1.09347665309906,0.8508930802345276,0.6460495591163635,0.4166666567325592,1.0,2.08081316947937,0.0,0.0,4.480027198791504,0.266214907169342,0.0,0.5166628956794739,0.0,0.0,5.0,12.0,3.0,0.0,0.0604999996721744,0.2487117648124694,-4.7986578941345215
SZTBJCOMAMENNP-BOPFTXTBSA-N,SZTBJCOMAMENNP,CCNC(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21,geom_drugs,True,batch2,-5.054255962371826,0.2532820403575897,3.568396806716919,2.952076196670532,1.9566503763198853,1.0300501585006714,1.0,1.0,0.6363636255264282,0.0,2.175797939300537,0.0,0.0,6.428254127502441,0.4450511932373047,0.0,0.2811453640460968,0.0,0.0,5.0,22.0,1.0,1.0,0.0,0.1406199187040329,-5.054255962371826
SZUOQQBQKYSQIC-UHFFFAOYSA-N,SZUOQQBQKYSQIC,NNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,-4.998929023742676,0.2301965057849884,4.510838508605957,5.417758941650391,1.8139748573303225,1.1204874515533447,0.9588425755500792,0.8973469734191895,0.4166666567325592,1.0,1.9552184343338013,0.0,0.0,5.471391201019287,0.3483899533748626,0.0,0.8414316773414612,0.0,0.0,5.0,18.0,1.0,0.0,0.0902777761220932,0.1688984781503677,-4.998929023742676
TTXRCLBPTVQEDF-UHFFFAOYSA-O,TTXRCLBPTVQEDF,CCN(CC)CC[NH2+]c1nc(-c2cccs2)c(CC(=O)O)s1,geom_drugs,True,batch2,-4.271524906158447,0.2021770626306533,4.652082920074463,5.521848201751709,2.198826551437378,1.0980072021484375,0.8429226875305176,0.6938678622245789,0.4545454680919647,1.0,2.0498878955841064,0.0,0.001418360043317,6.959321022033691,0.0543867982923984,0.097102977335453,1.0,0.0,0.0,1.0,12.0,1.0,1.0,0.0334666669368743,0.1349673867225647,-4.271524906158447
TTYGFSMQABWEEF-UHFFFAOYSA-N,TTYGFSMQABWEEF,Cc1ccc(C)c(NC(=S)NC23CN4CN(CN(C4)C2)C3)c1,geom_drugs,True,batch2,-6.677938461303711,0.2753615379333496,1.1975008249282837,1.098657488822937,2.781407117843628,1.046566367149353,1.0,1.0,0.7272727489471436,0.0,2.148433208465576,0.0,0.0510720387101173,5.29411506652832,0.2579527199268341,0.152866780757904,0.0878472402691841,1.0,0.4678250551223755,8.0,23.0,3.0,3.0,0.0,0.2226483523845672,-6.677938461303711
TUDLSXKAYHTGKI-UHFFFAOYSA-N,TUDLSXKAYHTGKI,COc1ccc(S(=O)(=O)NCCN2CCOCC2)c2ccccc12,geom_drugs,True,batch2,-3.977167844772339,0.2402544915676117,4.962795257568359,6.1767683029174805,2.820088624954224,1.1134910583496094,0.9587356448173524,0.753892183303833,0.375,0.0,2.113496780395508,0.0,0.0,6.451895713806152,0.2618314027786255,0.0,0.7190179824829102,0.0,0.0,4.0,18.0,3.0,1.0,0.0655833333730697,0.1943246573209762,-3.977167844772339
TUEICSRHMDIWAB-UHFFFAOYSA-N,TUEICSRHMDIWAB,O=C1c2ccccc2C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],geom_drugs,True,batch2,-6.860706329345703,0.2831172347068786,1.977534294128418,3.377087116241455,2.402984857559204,0.9194839000701904,1.0,1.0,0.75,0.0,2.144306182861328,0.0,0.0275955777615308,4.782271385192871,0.3211188614368438,0.051601517945528,0.7852106690406799,0.0,0.0,2.0,20.0,4.0,0.0,0.5045999884605408,0.1893276572227478,-6.860706329345703
TUGIETVITRMFQM-UHFFFAOYSA-N,TUGIETVITRMFQM,COc1cccc(NC(=O)C(NCCC(C)C)c2ccccc2)c1,geom_drugs,True,batch2,-5.591230392456055,0.2300541698932647,4.255165576934815,4.057582378387451,1.2506085634231567,1.1672831773757937,0.9709548354148864,0.7716982960700989,0.4583333432674408,3.0,1.7878718376159668,0.0,0.0381304621696472,5.361484050750732,0.3825988173484802,0.1226110234856605,1.0,0.0,0.0,4.0,15.0,3.0,3.0,0.0,0.1750029027462005,-5.591230392456055
TUGOZMRZIJMWAB-UHFFFAOYSA-N,TUGOZMRZIJMWAB,N/C(Cc1ccc(Cl)cc1)=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch2,-5.4161763191223145,0.2613254487514496,1.2016363143920898,2.455474615097046,3.0330007076263428,1.0517849922180176,1.0,0.94516521692276,0.5833333134651184,1.0,2.079944610595703,0.0,0.0426260642707347,2.754969596862793,0.7443393468856812,0.0447897315025329,1.0,0.0,0.0,5.0,17.0,4.0,2.0,0.4554285705089569,0.3034578263759613,-5.4161763191223145
TUHDWLUBJJORMH-UHFFFAOYSA-N,TUHDWLUBJJORMH,CC(=O)N1CCN(CC(C)(C)NS(=O)(=O)c2ccc(C)cc2)CC1,geom_drugs,True,batch2,-4.869578361511231,0.2630026936531067,1.5677021741867063,2.8160531520843506,3.1315271854400635,1.1876128911972046,1.0,1.0,0.7083333134651184,0.0,2.1788442134857178,0.0,0.0286881439387798,4.430145740509033,0.0,0.0837591737508773,0.6262403130531311,0.0,0.0,13.0,25.0,4.0,0.0,0.1080000028014183,0.1705688834190368,-4.869578361511231
TUHLCFBWCFPADA-UHFFFAOYSA-N,TUHLCFBWCFPADA,COCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,geom_drugs,True,batch2,-7.751870155334473,0.2580561935901642,2.3465588092803955,3.4246230125427246,2.739939451217652,1.0183799266815186,1.0,1.0,0.7727272510528564,2.0,1.757618427276611,0.0,0.0532585829496383,3.176203489303589,0.4889839887619018,0.0532661229372024,1.0,0.0,0.0,9.0,22.0,7.0,3.0,0.7705185413360596,0.173819437623024,-7.751870155334473
TUHVFKNTNUSOMW-UHFFFAOYSA-N,TUHVFKNTNUSOMW,COc1ccc(C(=O)C2(C)N(O)C(C)C(c3cccs3)=[N+]2[O-])cc1,geom_drugs,True,batch2,-5.61252498626709,0.218438059091568,4.336808681488037,5.315149784088135,2.931760787963867,1.0850179195404053,0.9094591736793518,0.7716982960700989,0.4166666567325592,1.0,2.0072689056396484,0.0,0.0,6.582071304321289,0.0,0.0,0.3744867146015167,0.0,0.0,3.0,15.0,2.0,1.0,0.0879999995231628,0.162197396159172,-5.61252498626709
TUKSGBWCTZQWEA-UHFFFAOYSA-N,TUKSGBWCTZQWEA,O=c1cc(N2CCOCC2)[nH]c(=O)n1Cc1ccc(F)cc1,geom_drugs,True,batch2,-7.09023904800415,0.2739057540893554,0.3046547472476959,1.6633902788162231,3.3936774730682373,0.9433691501617432,1.0,1.0,0.8181818127632141,0.0,2.187516450881958,0.0,0.0207687895745039,2.8045151233673096,0.0,0.0431939586997032,0.672359049320221,0.0,0.0,9.0,22.0,5.0,2.0,0.1018055528402328,0.146168828010559,-7.09023904800415
TUKTZWXBTFBWCM-UHFFFAOYSA-N,TUKTZWXBTFBWCM,CCCCN(C)CCNC(=O)Cn1c(=O)sc2ccccc21,geom_drugs,True,batch2,-4.887640476226807,0.2692321240901947,1.1359729766845703,2.1875600814819336,3.4134857654571533,1.0809175968170166,1.0,0.949233889579773,0.6818181872367859,0.0,2.3003194332122803,0.0,0.0401335470378398,1.569808840751648,0.4699146747589111,0.0779909864068031,1.0,0.0,0.0,13.0,20.0,5.0,2.0,0.0,0.1949108392000198,-4.887640476226807
TUKUCXHWROPNBD-UHFFFAOYSA-O,TUKUCXHWROPNBD,O=C(NCC(c1ccc(F)cc1)[NH+]1CCOCC1)c1ccc(Br)o1,geom_drugs,True,batch2,-4.066400051116943,0.2407250851392746,4.885034084320068,4.339134693145752,0.1632085591554641,1.102881669998169,1.0,0.8495286703109741,0.4583333432674408,1.0,1.9171608686447144,0.0,0.0,5.683743000030518,0.4413886964321136,0.0,0.5074454545974731,0.0,0.0,7.0,18.0,3.0,3.0,0.0,0.2812127470970154,-4.066400051116943
TULNLJNPTLDNHX-UHFFFAOYSA-N,TULNLJNPTLDNHX,Cc1cc(C(=O)c2ccccc2)c(NC(=O)CN2CCOCC2)s1,geom_drugs,True,batch2,-5.492576599121094,0.2507209181785583,4.263127326965332,5.002228260040283,2.469246387481689,1.1031397581100464,1.0,0.9670400023460388,0.5,0.0,2.10988998413086,0.0,0.0,7.127522945404053,0.1018669381737709,0.0,0.4690204262733459,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.2147056311368942,-5.492576599121094
TUOUPQBNXFDVCT-UHFFFAOYSA-N,TUOUPQBNXFDVCT,NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,geom_drugs,True,batch2,-6.205409526824951,0.251676857471466,3.0065181255340576,3.822362184524536,1.854142546653748,1.063856601715088,1.0,1.0,0.695652186870575,0.0,2.159733772277832,0.0,0.0,6.032780647277832,0.1432151198387146,0.0,0.6776447296142578,0.0,0.0,10.0,21.0,5.0,3.0,0.3921428620815277,0.4198917150497436,-6.205409526824951
TUPKFAMJKIEURT-UHFFFAOYSA-N,TUPKFAMJKIEURT,O=C(O)CNC(=O)c1ccc(N2CCOCC2)cc1[N+](=O)[O-],geom_drugs,True,batch2,-5.474851608276367,0.2651621401309967,2.2940077781677246,1.7757705450057983,2.704658031463623,0.940702497959137,1.0,0.7935730814933777,0.7272727489471436,0.0,2.24007511138916,0.0,0.0,1.682835340499878,0.6095696091651917,0.0,0.7606909871101379,0.0,0.0,1.0,14.0,7.0,3.0,0.8038333058357239,0.1402915865182876,-5.474851608276367
TUQNUWLPOJIBMW-UHFFFAOYSA-N,TUQNUWLPOJIBMW,O=C(NNC1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccco1,geom_drugs,True,batch2,-7.700258255004883,0.2543876767158508,2.064494609832764,3.006631374359131,2.5677566528320312,0.9701792001724244,1.0,0.9192217588424684,0.6521739363670349,1.0,1.893476963043213,0.0,0.0108223129063844,5.608916282653809,0.3455527424812317,0.0461699590086936,0.8009527325630188,0.0,0.0,3.0,17.0,5.0,0.0,0.3767857253551483,0.3165125846862793,-7.700258255004883
TUQVFXJNYYHEKJ-UHFFFAOYSA-O,TUQVFXJNYYHEKJ,CCc1nc(OCC[NH+](CC)CC)c2oc3ccccc3c2n1,geom_drugs,True,batch2,-5.187751770019531,0.2784324884414673,3.3735015392303467,2.0762975215911865,1.160130500793457,1.0840142965316772,1.0,0.8413913249969482,0.5652173757553101,1.0,2.038811683654785,0.0,0.082968384027481,4.378612041473389,0.9118576049804688,0.1174181252717971,0.8904485702514648,0.0,0.0,5.0,14.0,3.0,3.0,0.0,0.1770407855510711,-5.187751770019531
TUSDHBYBRLZETO-UHFFFAOYSA-N,TUSDHBYBRLZETO,CCN(CC)CCC#CC1(O)c2ccccc2-c2ccccc21,geom_drugs,True,batch2,-5.158030986785889,0.2705369293689728,3.4091594219207764,4.355597019195557,1.7856673002243042,1.0954551696777344,1.0,1.0,0.52173912525177,1.0,1.7467221021652222,0.0,0.0659599155187606,2.893413782119751,0.1512901782989502,0.1350564807653427,0.1226987540721893,0.0,0.0,9.0,26.0,1.0,2.0,0.0,0.1483984440565109,-5.158030986785889
TUTLRKKYUXPDGN-UHFFFAOYSA-N,TUTLRKKYUXPDGN,COc1c(O)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4,geom_drugs,True,batch2,-5.409297466278076,0.3015464246273041,4.4761810302734375,3.62568473815918,0.3981083035469055,1.0305949449539185,1.0,0.9192217588424684,0.5416666865348816,1.0,2.089375734329224,0.0,0.1295519471168518,3.674850463867188,0.6627875566482544,0.1370646506547927,1.0,0.0,0.0,7.0,17.0,3.0,5.0,0.0,0.1885838359594345,-5.409297466278076
TUTLXQVNXNEMPR-UHFFFAOYSA-N,TUTLXQVNXNEMPR,Cc1[nH]c2ccc(C(=O)NCCCN3CCCCC3C)cc2c1C,geom_drugs,True,batch2,-5.40906286239624,0.2598182260990143,0.7856903672218323,1.7960269451141355,3.2009799480438232,1.1805018186569214,1.0,1.0,0.625,0.0,2.2772538661956787,0.0,0.0215696301311254,5.801814079284668,0.3006293773651123,0.1171722784638404,0.4880282580852508,0.0,0.0,5.0,21.0,4.0,3.0,0.0,0.1806157529354095,-5.40906286239624
TUUINEWAZSNRQR-UHFFFAOYSA-O,TUUINEWAZSNRQR,Cc1ccccc1C[NH+]1CCCC(C(=O)N2CCCCC2)C1,geom_drugs,True,batch2,-6.033899307250977,0.2588235139846802,2.8428330421447754,3.510916948318481,1.5768401622772217,1.1047168970108032,1.0,1.0,0.6818181872367859,0.0,2.1804330348968506,0.0,0.018061364069581,5.454877853393555,0.0,0.1287716478109359,0.6488149166107178,0.0,0.0,8.0,31.0,3.0,1.0,0.0,0.161008283495903,-6.033899307250977
TUWPCSCAABEMCX-UHFFFAOYSA-N,TUWPCSCAABEMCX,O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCCCC1,geom_drugs,True,batch2,-5.486299991607666,0.2926509082317352,2.938806533813477,4.088994979858398,3.119768142700196,1.1495914459228516,1.0,1.0,0.625,0.0,2.2207961082458496,0.0,0.0942394062876701,2.3597991466522217,0.761333703994751,0.1124290972948074,1.0,0.0,0.0,10.0,31.0,3.0,2.0,0.0,0.140610933303833,-5.486299991607666
TUXFAFXUSUWJCW-UHFFFAOYSA-N,TUXFAFXUSUWJCW,CCOC(=O)c1cnc2c(cnn2C)c1OC(CN)C(F)(F)F,geom_drugs,True,batch2,-4.660234928131104,0.2345914393663406,4.165662288665772,4.612691402435303,1.5632896423339844,0.9704659581184388,0.9371160864830016,0.6967204213142395,0.52173912525177,1.0,1.7298450469970703,0.0,0.0018657693872228,6.782766819000244,0.0,0.0923767164349556,0.4370762407779693,0.0,0.0,3.0,13.0,4.0,1.0,0.3072381019592285,0.3781857192516327,-4.660234928131104
TUXRMCHPZNZZQE-UHFFFAOYSA-N,TUXRMCHPZNZZQE,CC(C)Cc1nc2sc3c(c2c(=O)n1N)CC(C(C)C)OC3,geom_drugs,True,batch2,-6.830277919769287,0.2216356843709945,0.918751060962677,2.4784505367279053,2.820371389389038,1.0650609731674194,1.0,1.0,0.9090909361839294,3.0,1.8892054557800293,0.0,0.0,3.5548245906829834,0.3382027447223663,0.0,0.823628842830658,0.0,0.0,11.0,24.0,5.0,2.0,0.1689999997615814,0.264853298664093,-6.830277919769287
TUXWDUQDYJRALJ-UHFFFAOYSA-N,TUXWDUQDYJRALJ,Cc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1,geom_drugs,True,batch2,-6.3028974533081055,0.2581911385059356,1.3999742269515991,2.4699959754943848,3.4207687377929688,1.1530609130859375,1.0,1.0,0.695652186870575,0.0,2.2020955085754395,0.0,0.0177061296999454,4.844525337219238,0.0,0.0696284994482994,0.819619357585907,0.0,0.0,8.0,24.0,4.0,0.0,0.0,0.514122724533081,-6.3028974533081055
TVEBYNNKONSBSC-UHFFFAOYSA-N,TVEBYNNKONSBSC,C=CCn1c(N)c(C(=O)OC(C)(C)C)c2nc3ccccc3nc21,geom_drugs,True,batch2,-4.341243267059326,0.2432013750076294,4.496672630310059,4.512120246887207,0.7190804481506348,1.0730035305023191,0.9042982459068298,0.6938678622245789,0.4583333432674408,1.0,1.987399697303772,0.0,0.0572016015648841,4.653586864471436,0.4895152449607849,0.0970096737146377,0.898447573184967,0.0,0.0,2.0,12.0,3.0,2.0,0.1919166594743728,0.1378818750381469,-4.341243267059326
TVFBYQKJTSMSMY-UHFFFAOYSA-N,TVFBYQKJTSMSMY,CCc1ccccc1NC(=S)N1N=CCC1c1ccccc1,geom_drugs,True,batch2,-4.344580173492432,0.2298919409513473,5.067757606506348,6.003707408905029,3.3057875633239746,1.0321433544158936,0.9069556593894958,0.8454599976539612,0.4545454680919647,0.0,2.324406623840332,0.0,0.0,6.557425022125244,0.0,0.0,0.3280341029167175,0.0,0.0,2.0,16.0,1.0,0.0,0.0,0.2181397229433059,-4.344580173492432
TVHHNFFWBDXLLH-UHFFFAOYSA-N,TVHHNFFWBDXLLH,CCN(CC)CCCNCC(=O)Nc1ccc2c(c1)CCC2,geom_drugs,True,batch2,-5.0635986328125,0.2792905867099762,1.427786111831665,2.630510807037353,3.076875925064087,1.1218351125717163,1.0,0.9192217588424684,0.5909090638160706,0.0,2.1898534297943115,0.0,0.0640437006950378,4.925294399261475,0.370150625705719,0.1347910761833191,0.0718150734901428,0.0,0.0,1.0,16.0,3.0,2.0,0.0,0.1864291429519653,-5.0635986328125
TVIFLAQFDYUBNG-UHFFFAOYSA-N,TVIFLAQFDYUBNG,O=C(O)CCCNc1ccc(S(=O)(=O)N2CCCCC2)cc1,geom_drugs,True,batch2,-5.2001118659973145,0.2520540952682495,2.539306640625,1.4565856456756592,2.6228606700897217,1.053906798362732,1.0,1.0,0.6818181872367859,0.0,2.2258028984069824,0.0,0.0,2.4052886962890625,0.0,0.0,0.920145869255066,0.0,0.0,6.0,24.0,3.0,3.0,0.2225833386182785,0.1805087327957153,-5.2001118659973145
TVIYXXFKSQTYGQ-ZROIWOOFSA-N,TVIYXXFKSQTYGQ,CCN(CC)c1ccc(NC(=O)/C=C\c2ccccc2Cl)cc1,geom_drugs,True,batch2,-5.200096130371094,0.2506609261035919,2.2148239612579346,3.357539415359497,3.1779580116271973,1.1070107221603394,1.0,1.0,0.6521739363670349,0.0,2.1028127670288086,0.0,0.0,4.416019916534424,0.2512170970439911,0.0,0.6407575011253357,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.1056415811181068,-5.200096130371094
TVJXPRFJPOXPQN-UHFFFAOYSA-N,TVJXPRFJPOXPQN,CCOc1ccccc1N1CN(Cc2ccccc2)CNC1=S,geom_drugs,True,batch2,-5.686534404754639,0.2510899603366852,3.3822579383850098,4.164548873901367,1.6278854608535769,1.0843011140823364,1.0,1.0,0.5652173757553101,0.0,2.162112236022949,0.0,0.0,5.21408224105835,0.2191263735294342,0.0,0.6611248254776001,0.0,0.0,7.0,21.0,3.0,2.0,0.0,0.1406529396772384,-5.686534404754639
TVKQBGAVGUFCJI-UHFFFAOYSA-N,TVKQBGAVGUFCJI,CN1C(=O)CC(N2CCN(C(=O)CN3CCCC3)CC2)C1=O,geom_drugs,True,batch2,-5.762410640716553,0.2820872962474823,2.498908519744873,3.073805809020996,1.6585819721221924,1.0363584756851196,1.0,1.0,0.6818181872367859,0.0,2.2595181465148926,0.0,0.0648458003997802,1.505800724029541,0.9437730312347412,0.132899060845375,0.5641078352928162,0.0,0.0,7.0,29.0,4.0,1.0,0.0397142842411994,0.1572357565164566,-5.762410640716553
TVKTZYOSVMZUTF-UHFFFAOYSA-N,TVKTZYOSVMZUTF,O=C(Nc1ccc(N2CCOCC2)nc1)c1c(F)cccc1F,geom_drugs,True,batch2,-5.390721797943115,0.2505247592926025,2.280213594436645,2.070886850357056,1.8216203451156616,0.9640143513679504,1.0,0.9711086750030518,0.6521739363670349,1.0,1.8818252086639404,0.0,0.0,3.5903737545013428,0.6661489009857178,0.0,0.5847217440605164,0.0,0.0,5.0,19.0,5.0,2.0,0.0,0.1366065293550491,-5.390721797943115
TVLAIWHENUXQCB-UHFFFAOYSA-N,TVLAIWHENUXQCB,O=C(NCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,geom_drugs,True,batch2,-6.2050604820251465,0.2486335039138794,2.1533493995666504,3.2047786712646484,3.0368521213531494,1.037419319152832,1.0,1.0,0.695652186870575,1.0,1.9903148412704468,0.0,0.0128579791635274,4.649247169494629,0.2204040735960006,0.0434752218425273,0.6152302622795105,0.0,0.0,2.0,24.0,4.0,1.0,0.0,0.2312199026346206,-6.2050604820251465
TVLVMYBHCVJTAT-UHFFFAOYSA-N,TVLVMYBHCVJTAT,S=C(Nc1ccccc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-6.235937595367432,0.2432072609663009,2.5402417182922363,2.440579891204834,2.494748592376709,1.031254529953003,1.0,1.0,0.6818181872367859,1.0,1.8903769254684448,0.0,0.0,3.185675859451294,0.5809444785118103,0.0,0.1677213311195373,0.0,0.0,10.0,21.0,4.0,3.0,0.0,0.1578750163316726,-6.235937595367432
TVMAINZRCBCOIB-SDNWHVSQSA-N,TVMAINZRCBCOIB,C/C(N)=C(/C#N)C(=O)COC(=O)C1CCC(C(C)(C)C)CC1,geom_drugs,True,batch2,-5.222934246063232,0.2660083472728729,1.964500308036804,1.3609362840652466,2.4413084983825684,1.1040287017822266,1.0,1.0,0.7272727489471436,0.0,2.223652601242065,0.0,0.0340036042034626,2.055251359939575,0.5546231269836426,0.0471851341426372,0.5118197798728943,0.0,0.0,9.0,21.0,5.0,1.0,0.5529999732971191,0.19923897087574,-5.222934246063232
TVNBYCYZEQXVHN-UHFFFAOYSA-N,TVNBYCYZEQXVHN,Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)c(C)c1,geom_drugs,True,batch2,-5.424344062805176,0.2430604845285415,2.310654878616333,3.068204879760742,1.6841049194335938,1.0336917638778689,1.0,1.0,0.6363636255264282,1.0,1.8427557945251465,0.0,0.0,4.271659851074219,0.3902603983879089,0.0,0.2127420306205749,0.0,0.0,11.0,21.0,3.0,2.0,0.0,0.1402846127748489,-5.424344062805176
TVRFABREAYQAQA-UHFFFAOYSA-N,TVRFABREAYQAQA,CN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1,geom_drugs,True,batch2,-4.8041276931762695,0.2322521358728408,4.469056606292725,4.120466232299805,0.3803310394287109,1.0233404636383057,0.9013687372207642,0.8454599976539612,0.4545454680919647,0.0,2.327097177505493,0.0,0.0070723290555179,6.260148048400879,0.0,0.147004559636116,1.0,0.0,0.0,7.0,16.0,1.0,1.0,0.0,0.104075402021408,-4.8041276931762695
TVSLXFQILQESSJ-UHFFFAOYSA-N,TVSLXFQILQESSJ,Cc1ccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)cc1,geom_drugs,True,batch2,-5.730630397796631,0.2835459113121032,2.763998508453369,4.160186290740967,2.177164316177368,1.0675842761993408,1.0,0.9751774072647096,0.695652186870575,2.0,1.6353795528411863,0.0,0.1155412495136261,2.412681102752685,0.842566728591919,0.1349083185195922,1.0,0.0,0.0,7.0,21.0,7.0,3.0,0.3866666555404663,0.0809730738401413,-5.730630397796631
TVSMOFBWIFBATN-UHFFFAOYSA-N,TVSMOFBWIFBATN,Cn1nccc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch2,-6.218080997467041,0.2472162842750549,1.6928915977478027,3.001622438430786,2.32467269897461,0.9866380095481871,1.0,1.0,0.7727272510528564,1.0,1.674998760223389,0.0,0.0,2.0585415363311768,0.1592357903718948,0.0,0.8468542098999023,0.0,0.0,5.0,25.0,5.0,2.0,0.0,0.1944466382265091,-6.218080997467041
TVZREZCLPUVGRK-UHFFFAOYSA-N,TVZREZCLPUVGRK,Cc1cc(C)cc(NC(=O)CN2CCN(c3ncccn3)CC2)c1,geom_drugs,True,batch2,-5.713845252990723,0.2482701539993286,3.970483064651489,4.849705219268799,3.168334484100342,1.109591364860535,1.0,0.9751774072647096,0.5416666865348816,1.0,2.087623357772827,0.0,0.0169926024973392,5.268094539642334,0.0,0.0990058630704879,0.4543826878070831,0.0,0.0,2.0,20.0,4.0,1.0,0.0151111111044883,0.1148365437984466,-5.713845252990723
TWBVYHCPGSIMQM-UHFFFAOYSA-N,TWBVYHCPGSIMQM,CCCCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1,geom_drugs,True,batch2,-5.594416618347168,0.2408669143915176,3.1250932216644287,4.395362377166748,2.1474995613098145,1.0948243141174316,1.0,1.0,0.5909090638160706,1.0,1.8527575731277464,0.0,0.0,8.610798835754395,0.0515859983861446,0.0,0.0770785063505172,0.0,0.0,9.0,26.0,1.0,1.0,0.0,0.2587771415710449,-5.594416618347168
TWDNQYWVCXGZKU-FYJGNVAPSA-N,TWDNQYWVCXGZKU,CCN(CC)CC(=O)Nc1ccc(/C(C)=N/NC2=NCCN2)cc1,geom_drugs,True,batch2,-5.548125743865967,0.2340543568134308,0.9639739990234376,2.6073248386383057,3.1378891468048096,1.1556415557861328,1.0,0.8454599976539612,0.5,3.0,1.7112523317337036,0.0,0.0307661052793264,3.7926862239837646,0.0,0.067180298268795,0.6361426115036011,0.0,0.0,5.0,16.0,3.0,2.0,0.1508571356534958,0.1536455750465393,-5.548125743865967
TWDXZPPSGUPSLF-UHFFFAOYSA-N,TWDXZPPSGUPSLF,N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch2,-4.959442138671875,0.2108704149723053,4.718535423278809,5.234574317932129,1.3678020238876345,0.915928304195404,0.7461751699447632,0.7461751699447632,0.4545454680919647,0.0,2.372370481491089,0.0,0.0056925495155155,1.5667693614959717,0.4671418964862823,0.0110897226259112,0.7584901452064514,0.0,0.0,1.0,12.0,0.0,0.0,0.0,0.1987722963094711,-4.959442138671875
TWIKNIXKKRPUQN-UHFFFAOYSA-N,TWIKNIXKKRPUQN,NC(=O)c1ccc(N2CCCCC2)c(N2C(=O)CCC2=O)c1,geom_drugs,True,batch2,-4.111696720123291,0.2578350305557251,4.720061302185059,5.115132808685303,1.3350762128829956,0.9818207621574402,1.0,0.949233889579773,0.4545454680919647,0.0,2.1429567337036133,0.0,0.0,8.095731735229492,0.1969831436872482,0.0,0.3666700422763824,0.0,0.0,4.0,18.0,1.0,1.0,0.0658611133694648,0.1411476135253906,-4.111696720123291
TWJCACWVCLRGNA-UHFFFAOYSA-O,TWJCACWVCLRGNA,COc1ccc2nc(NC(=O)CN3CC[NH+](C)CC3)sc2c1,geom_drugs,True,batch2,-4.512958526611328,0.256812572479248,1.362088322639465,2.392642974853516,3.4052417278289795,1.0367885828018188,1.0,0.9192217588424684,0.6818181872367859,0.0,2.13246488571167,0.0,0.0087334616109728,6.063974380493164,0.0,0.1357610374689102,1.0,0.0,0.0,4.0,17.0,4.0,2.0,0.0,0.2098342180252075,-4.512958526611328
TWKPMYFBMWBNSI-KPKJPENVSA-N,TWKPMYFBMWBNSI,CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,geom_drugs,True,batch2,-4.7227277755737305,0.2310819178819656,3.507798671722412,4.751718521118164,1.9108798503875728,1.08464515209198,1.0,0.7935730814933777,0.5833333134651184,2.0,1.935110211372376,0.0,0.0,5.861084938049316,0.360024094581604,0.0,0.6959607005119324,1.0,0.3678979277610779,8.0,14.0,4.0,2.0,0.1363999992609024,0.1196868643164634,-4.7227277755737305
TWLWPICPLKFFFF-UHFFFAOYSA-N,TWLWPICPLKFFFF,CN(C)CCCN(Cc1ccccc1)C(=S)NCc1ccccc1,geom_drugs,True,batch2,-5.812555313110352,0.242465078830719,2.685121297836304,3.934830904006958,2.1877427101135254,1.2139641046524048,1.0,1.0,0.625,1.0,1.6848042011260986,0.0,0.005375659558922,6.378475666046143,0.0,0.1343845427036285,1.0,0.0,0.0,5.0,24.0,2.0,2.0,0.0,0.1580275893211364,-5.812555313110352
TWMXXZLNTQFSSS-UHFFFAOYSA-N,TWMXXZLNTQFSSS,Nn1c(SCC(=O)Nc2cccc(F)c2)nnc1C1CCCCC1,geom_drugs,True,batch2,-6.6034040451049805,0.2408734858036041,3.696350336074829,4.571842670440674,1.5074045658111572,1.094480276107788,1.0,0.8754721879959106,0.5416666865348816,1.0,1.804089069366455,0.0,0.0,5.853078842163086,0.4126492142677307,0.0,0.3753390908241272,0.0,0.0,10.0,19.0,4.0,2.0,0.2870000004768371,0.1737196445465088,-6.6034040451049805
TWQBZZIJNALPGH-UHFFFAOYSA-N,TWQBZZIJNALPGH,Cc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2ccccc12,geom_drugs,True,batch2,-6.020710468292236,0.2939996719360351,1.6395937204360962,1.1263846158981323,2.4990944862365723,0.9996272325515748,1.0,0.9970521926879884,0.7272727489471436,0.0,2.2162744998931885,0.0,0.0849968791007995,4.593441009521484,0.3805767297744751,0.1381077170372009,0.7621877789497375,0.0,0.0,2.0,20.0,6.0,1.0,0.0,0.1377429366111755,-6.020710468292236
TWQMQSYAXLUFCR-UHFFFAOYSA-O,TWQMQSYAXLUFCR,Cc1ccc2c(c1)c1c(n2CC(O)C[NH+]2CCOCC2)CCCC1,geom_drugs,True,batch2,-4.799707889556885,0.2174647748470306,5.050445556640625,4.6654953956604,0.6819993853569031,1.164702534675598,0.9069556593894958,0.8454599976539612,0.4166666567325592,1.0,1.8497482538223269,0.0,0.001241291174665,7.532951354980469,0.4210581183433532,0.1356081515550613,0.3751972913742065,0.0,0.0,5.0,16.0,1.0,2.0,0.0,0.1655476540327072,-4.799707889556885
TWWIVCBPXLHKHS-UHFFFAOYSA-O,TWWIVCBPXLHKHS,COc1cccc(OCC(O)C[NH2+]C(C)c2ccccc2)c1,geom_drugs,True,batch2,-5.214370727539063,0.243777185678482,2.327878475189209,3.1850900650024414,2.509369134902954,1.0646021366119385,1.0,0.8973469734191895,0.5909090638160706,2.0,2.067824125289917,0.0,0.0269465092569589,4.991454124450684,0.0,0.1202205419540405,0.4422156810760498,0.0,0.0,8.0,18.0,4.0,4.0,0.0,0.1611465513706207,-5.214370727539063
TWYAHTGWNWEVSV-UHFFFAOYSA-N,TWYAHTGWNWEVSV,COCCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,geom_drugs,True,batch2,-4.12785005569458,0.2260811775922775,4.565526485443115,5.322935104370117,1.469933271408081,0.9926021695137024,0.8809052109718323,0.676061749458313,0.409090906381607,1.0,1.8322703838348389,0.0,0.0207703988999128,5.156922817230225,0.4995279610157013,0.0541043989360332,0.9388301968574524,0.0,0.0,4.0,15.0,3.0,3.0,0.3873000144958496,0.1735605746507644,-4.12785005569458
TWZNZPQNHHVXSK-UHFFFAOYSA-N,TWZNZPQNHHVXSK,CC1=C(C(=O)OCC(C)C)C(c2ccsc2)C2=C(CCCC2=O)N1,geom_drugs,True,batch2,-5.463837623596191,0.2397247403860092,3.313969373703003,4.126302719116211,1.9338020086288448,1.1429390907287598,1.0,1.0,0.5833333134651184,2.0,1.860815167427063,0.0,0.0209753829985857,2.6220998764038086,0.0,0.0456036999821662,0.7825540900230408,0.0,0.0,12.0,24.0,3.0,3.0,0.0,0.3037595748901367,-5.463837623596191
TWZSMTCJFJNSAC-UHFFFAOYSA-N,TWZSMTCJFJNSAC,CCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1,geom_drugs,True,batch2,-5.524627685546875,0.2306918799877166,2.9563546180725098,3.531493186950684,3.3494677543640137,1.1049748659133911,1.0,1.0,0.625,2.0,1.873945593833924,0.0,0.0,1.104821801185608,0.8628418445587158,0.0,1.0,0.0,0.0,1.0,19.0,2.0,3.0,0.0681999996304512,0.2599357664585113,-5.524627685546875
TWZUQHDTSZONKV-UHFFFAOYSA-N,TWZUQHDTSZONKV,O=C(NCCN1CCCCCC1)c1ccc(N2CCCC2=O)cc1,geom_drugs,True,batch2,-6.037867069244385,0.293878972530365,2.76293420791626,2.429264545440674,1.0478758811950684,1.1535197496414185,1.0,1.0,0.625,1.0,1.920210003852844,0.0,0.1192402765154838,3.7638680934906006,0.7796634435653687,0.1291051805019378,1.0,0.0,0.0,13.0,20.0,4.0,3.0,0.0,0.130288615822792,-6.037867069244385
TXEXBOAJEANLAF-UHFFFAOYSA-N,TXEXBOAJEANLAF,S=C(NCc1ccco1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch2,-6.496960163116455,0.2673128247261047,2.880633354187012,2.605206251144409,1.2343829870224,1.1621218919754028,1.0,1.0,0.625,1.0,1.799338698387146,0.0,0.0602986365556716,3.299050807952881,0.0,0.1208934336900711,1.0,0.0,0.0,10.0,26.0,2.0,4.0,0.0,0.269016295671463,-6.496960163116455
TXFYHBKWMQKZLI-UHFFFAOYSA-N,TXFYHBKWMQKZLI,CC(C)CCc1noc(CN2CCN(CC(=O)NC(C)C)CC2)n1,geom_drugs,True,batch2,-5.56086015701294,0.2540410161018371,3.5006103515625,4.10011625289917,3.316650629043579,1.217462420463562,1.0,1.0,0.5833333134651184,0.0,2.150218963623047,0.0,0.0088870907202363,5.874006271362305,0.0,0.1062000095844268,0.9310590028762816,0.0,0.0,8.0,26.0,4.0,2.0,0.1380952447652816,0.1814660876989364,-5.56086015701294
TXGGYDDOLGANNN-UHFFFAOYSA-O,TXGGYDDOLGANNN,CCN1CC[NH+](CC(O)COc2ccc(C(C)=O)cc2)CC1,geom_drugs,True,batch2,-6.207063674926758,0.2507923543453216,2.02956223487854,2.9706332683563232,3.112858295440674,1.0940501689910889,1.0,0.9711086750030518,0.6363636255264282,1.0,1.8826401233673096,0.0,0.0220234803855419,5.200020790100098,0.0,0.1197345107793808,1.0,0.0,0.0,5.0,19.0,4.0,3.0,0.0,0.2447851151227951,-6.207063674926758
TXGMTPYEVSTAQL-UHFFFAOYSA-N,TXGMTPYEVSTAQL,O=C(O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1,geom_drugs,True,batch2,-2.5988051891326904,0.2370167225599289,6.1315131187438965,5.991393566131592,-0.2071468830108642,1.1080143451690674,0.7894443273544312,0.7020052075386047,0.2916666567325592,0.0,2.401857614517212,0.0,0.0866878107190132,3.732578039169312,0.5559430718421936,0.0930580124258995,1.0,0.0,0.0,3.0,16.0,1.0,4.0,0.0646428540349006,0.1755756437778473,-2.5988051891326904
TXKQEAIRLLOGIP-UHFFFAOYSA-N,TXKQEAIRLLOGIP,CCOc1ccc2[nH]c(C)c(CN3CCCCC3)c(=O)c2c1,geom_drugs,True,batch2,-6.1775431632995605,0.2579832673072815,1.1985572576522827,2.333707332611084,3.2514898777008057,1.048831582069397,1.0,1.0,0.7727272510528564,1.0,2.0846307277679443,0.0,0.0349089168012142,0.7874729037284851,0.9781535863876344,0.1495774090290069,1.0,0.0,0.0,13.0,27.0,3.0,2.0,0.0,0.1768914461135864,-6.1775431632995605
TXLPEAKUNDOIOB-UHFFFAOYSA-N,TXLPEAKUNDOIOB,Cc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1,geom_drugs,True,batch2,-6.577534198760986,0.2866533696651459,2.4855453968048096,2.763312816619873,1.4777953624725342,0.9930322766304016,1.0,1.0,0.6818181872367859,0.0,2.3432416915893555,0.0,0.067097432911396,4.213929653167725,0.6323075294494629,0.0867611691355705,1.0,0.0,0.0,8.0,29.0,2.0,3.0,0.0153333330526947,0.1437779515981674,-6.577534198760986
TXNDIHFNMTUYOS-UHFFFAOYSA-N,TXNDIHFNMTUYOS,O=C(NCN1CCN(c2ccccc2)CC1)c1cnccn1,geom_drugs,True,batch2,-6.361288547515869,0.3084599673748016,3.292631864547729,1.936493873596192,1.0900049209594729,0.9899354577064514,1.0,1.0,0.6363636255264282,1.0,1.9832959175109863,0.0,0.1369841545820236,3.3641366958618164,0.5498155355453491,0.1379098892211914,0.3476242125034332,1.0,0.9976464509963988,13.0,25.0,3.0,3.0,0.0113333333283662,0.1890593916177749,-6.361288547515869
TXRXEHHGCBJORG-UHFFFAOYSA-N,TXRXEHHGCBJORG,CCOP1(=O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O1,geom_drugs,True,batch2,-7.114397048950195,0.234926089644432,2.6652398109436035,3.776003360748291,3.058891773223877,1.0090895891189575,1.0,0.8195165395736694,0.6666666865348816,2.0,1.9136322736740112,0.0,0.0001652570645092,7.665728569030762,0.0208148676902055,0.0241776835173368,0.43294557929039,1.0,0.3852996230125427,5.0,14.0,7.0,3.0,0.8892121315002441,0.1896304935216903,-7.114397048950195
TXTGCHSVERZRFW-UHFFFAOYSA-N,TXTGCHSVERZRFW,Cc1ccc(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CCC3)cc1,geom_drugs,True,batch2,-4.90742826461792,0.1920845359563827,4.650660514831543,4.551236152648926,0.5909069776535034,1.103225827217102,0.8454599976539612,0.8454599976539612,0.375,2.0,1.969694972038269,0.0,0.0,6.239988803863525,0.1984449177980423,0.0,1.0,0.0,0.0,7.0,16.0,0.0,1.0,0.0,0.1786730140447616,-4.90742826461792
TXUIOQZDQZJSFB-JXMROGBWSA-N,TXUIOQZDQZJSFB,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1C(=O)O,geom_drugs,True,batch2,-3.936770439147949,0.251619279384613,0.8533424735069275,1.9022986888885496,3.20501971244812,1.0655484199523926,1.0,0.7676295638084412,0.5416666865348816,0.0,2.443359136581421,0.0,0.0,2.081942319869995,0.1160715371370315,0.0,0.3949669301509857,0.0,0.0,4.0,13.0,3.0,1.0,0.1843000054359436,0.2114418298006057,-3.936770439147949
TXUYOJWVBZUXFX-UHFFFAOYSA-N,TXUYOJWVBZUXFX,Cc1c(C)c2ccc(O)c(CN3CCN(C)CC3)c2oc1=O,geom_drugs,True,batch2,-5.08403205871582,0.2501068115234375,4.131428718566895,5.210225582122803,2.520516157150269,1.019297480583191,1.0,0.927359104156494,0.5,1.0,1.6248281002044678,0.0,0.01352502964437,5.195103168487549,0.0,0.0731709375977516,0.4413993656635284,0.0,0.0,7.0,21.0,3.0,2.0,0.0,0.1360974758863449,-5.08403205871582
TXVGFVZTROUDRA-UHFFFAOYSA-N,TXVGFVZTROUDRA,O=C(Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1,geom_drugs,True,batch2,-5.858272075653076,0.2566387355327606,4.079767227172852,4.282248497009277,0.7996418476104736,0.934508979320526,1.0,0.8495286703109741,0.5909090638160706,1.0,2.0757505893707275,0.0,0.0,6.142274856567383,0.3323559463024139,0.0,0.4122448265552521,0.0,0.0,8.0,18.0,5.0,3.0,0.1020833328366279,0.1823268085718155,-5.858272075653076
TXWILQAJCIIIRA-UHFFFAOYSA-N,TXWILQAJCIIIRA,COCCCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1,geom_drugs,True,batch2,-4.059108257293701,0.2501797378063202,3.507802963256836,4.225347518920898,1.7849133014678955,1.1618350744247437,1.0,0.953302562236786,0.5,0.0,2.269587755203247,0.0,0.0,3.0897417068481445,0.0,0.0,0.7976594567298889,0.0,0.0,5.0,22.0,3.0,3.0,0.0,0.1491949260234832,-4.059108257293701
TYAINMIHJGKNSO-UHFFFAOYSA-N,TYAINMIHJGKNSO,Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1,geom_drugs,True,batch2,-6.76554012298584,0.2543959021568298,0.8464183807373047,2.4056973457336426,2.969909906387329,1.0144802331924438,1.0,1.0,0.8181818127632141,0.0,2.1793971061706543,0.0,0.0,3.0283920764923096,0.0,0.0,0.7148533463478088,1.0,0.6456278562545776,13.0,29.0,3.0,1.0,0.1629000008106231,0.3168871998786926,-6.76554012298584
TYBKGTPLINDFTQ-UHFFFAOYSA-N,TYBKGTPLINDFTQ,COc1ccc(CC(=O)NNC(=S)NCC2CC2)cc1OC,geom_drugs,True,batch2,-4.874979972839356,0.2518574893474579,0.4835134744644165,1.5432536602020264,3.1235368251800537,1.058867335319519,1.0,0.7935730814933777,0.6363636255264282,0.0,2.2461507320404053,0.0,0.0,2.290211200714112,0.0669016912579536,0.0,0.6998617053031921,0.0,0.0,4.0,14.0,4.0,2.0,0.129111111164093,0.2793299853801727,-4.874979972839356
TYCMJYMXEBXFMF-UHFFFAOYSA-N,TYCMJYMXEBXFMF,CCN1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,geom_drugs,True,batch2,-6.072311401367188,0.3136360645294189,1.7348949909210205,3.384327173233032,2.6619250774383545,1.01663076877594,1.0,1.0,0.6818181872367859,0.0,2.3019070625305176,0.0,0.1320252120494842,3.3160955905914307,0.7439711689949036,0.1324708312749862,0.4774538576602936,0.0,0.0,7.0,25.0,3.0,3.0,0.0,0.137050986289978,-6.072311401367188
TYELJIOXRIOYFQ-UHFFFAOYSA-N,TYELJIOXRIOYFQ,O=C(NNC(=S)NCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch2,-5.727475166320801,0.2417189478874206,3.08283805847168,3.826701879501343,3.138679265975952,1.062652349472046,1.0,0.8195165395736694,0.5833333134651184,1.0,1.7010129690170288,0.0,0.0,5.672003269195557,0.07966860383749,0.0,0.599539577960968,0.0,0.0,6.0,15.0,4.0,1.0,0.129111111164093,0.164571151137352,-5.727475166320801
TYEOQXITVCGIQW-UHFFFAOYSA-O,TYEOQXITVCGIQW,O=C1CCN=C([NH2+]c2ccc(F)cc2)N1Cc1ccccc1,geom_drugs,True,batch2,-4.580013751983643,0.2620969116687774,3.683271884918213,4.068602561950684,1.232841730117798,0.9641003608703612,0.933094322681427,0.6967204213142395,0.5,0.0,2.1761398315429688,0.0,0.0406960360705852,3.8560187816619873,0.4336991906166076,0.0453187450766563,0.6000050902366638,0.0,0.0,2.0,13.0,3.0,0.0,0.0,0.17337067425251,-4.580013751983643
TYHFTTTVSAFYBK-UHFFFAOYSA-N,TYHFTTTVSAFYBK,CC(C)CC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,geom_drugs,True,batch2,-4.952187538146973,0.2458017766475677,4.403156280517578,4.75209903717041,1.411984086036682,0.9623225927352904,0.9353557229042052,0.7676295638084412,0.5454545617103577,1.0,1.8751293420791624,0.0,0.0247705299407243,4.848384380340576,0.3126477599143982,0.0488594323396682,0.7226151823997498,0.0,0.0,4.0,12.0,3.0,3.0,0.2924999892711639,0.1649161428213119,-4.952187538146973
TYHPIZXWPVQYCO-UHFFFAOYSA-N,TYHPIZXWPVQYCO,O=S(=O)(c1ccc(N2CCN(CCO)CC2)nc1)N1CCCCC1,geom_drugs,True,batch2,-6.438565254211426,0.2939235270023346,1.7995506525039673,2.8620200157165527,2.0535552501678467,1.1550967693328855,1.0,1.0,0.5833333134651184,1.0,1.834936261177063,0.0,0.1193579658865928,2.727447986602783,0.7211546301841736,0.1262107789516449,0.580298662185669,1.0,0.4643087089061737,17.0,23.0,3.0,3.0,0.1212857142090797,0.2006789296865463,-6.438565254211426
TYKNEXRDZDLIPY-UHFFFAOYSA-N,TYKNEXRDZDLIPY,Cc1cn2c(N)c(C=C3C=C(Cl)C(=O)C(Cl)=C3)c(=O)nc2s1,geom_drugs,True,batch2,-5.773247718811035,0.2598409354686737,1.2753201723098757,2.860795736312866,2.664191961288452,0.968143343925476,1.0,0.962971329689026,0.7727272510528564,0.0,2.226215124130249,0.0,0.0,2.5746028423309326,0.8375341296195984,0.0,0.7084068059921265,0.0,0.0,3.0,15.0,4.0,1.0,0.232800006866455,0.2266009598970413,-5.773247718811035
TYMJGQWLVIICPY-JXMROGBWSA-N,TYMJGQWLVIICPY,CN1CCN(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)CC1,geom_drugs,True,batch2,-5.000457763671875,0.240690991282463,2.716965913772583,2.5003881454467773,1.0052850246429443,1.105032205581665,1.0,1.0,0.5909090638160706,1.0,1.87764060497284,0.0,0.0,4.6303486824035645,0.3751400411128998,0.0,0.7978336811065674,0.0,0.0,10.0,24.0,0.0,1.0,0.0,0.1143988221883773,-5.000457763671875
TYORNVKTBIMWCS-UHFFFAOYSA-N,TYORNVKTBIMWCS,O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,geom_drugs,True,batch2,-6.4049272537231445,0.231229081749916,3.335856914520264,3.963776826858521,3.0015666484832764,1.086795687675476,1.0,1.0,0.625,2.0,1.894233226776123,0.0,0.0004360799794085,7.831049919128418,0.0,0.1858375966548919,0.4493495225906372,0.0,0.0,5.0,22.0,4.0,1.0,0.3341666758060455,0.2273884564638137,-6.4049272537231445
TYSAOLYDEDWIBU-UHFFFAOYSA-N,TYSAOLYDEDWIBU,C=CCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,geom_drugs,True,batch2,-6.102982044219971,0.2411358952522277,1.5381615161895752,2.6442742347717285,3.189981698989868,1.082379937171936,1.0,1.0,0.7272727489471436,1.0,1.9676607847213743,0.0,0.0,2.7426183223724365,0.0,0.0,0.7874209880828857,0.0,0.0,7.0,22.0,4.0,1.0,0.0,0.1429294645786285,-6.102982044219971
TYTJEFRFKUJPEU-UHFFFAOYSA-O,TYTJEFRFKUJPEU,CC(CC12CC3CC(CC(C3)C1)C2)[NH2+]Cc1ccccc1O,geom_drugs,True,batch2,-5.631856441497803,0.3025338351726532,3.6482138633728014,4.520054340362549,1.7645628452301023,1.100473165512085,1.0,0.9711086750030518,0.5454545617103577,0.0,2.248478651046753,0.0,0.1150416210293769,2.8978610038757324,0.6779297590255737,0.1176972910761833,1.0,0.0,0.0,3.0,19.0,2.0,2.0,0.0,0.1444222033023834,-5.631856441497803
TYUIOOABVCCGBJ-UHFFFAOYSA-N,TYUIOOABVCCGBJ,CCN1CCCC1CNC(=O)C(=O)Nc1cccc(OC)c1,geom_drugs,True,batch2,-5.283747673034668,0.2667596936225891,1.3234398365020752,2.941734790802002,2.6529901027679443,1.0433261394500732,1.0,1.0,0.7727272510528564,0.0,2.3242950439453125,0.0,0.0316069796681404,1.4548497200012207,0.8133297562599182,0.0676782876253128,1.0,0.0,0.0,9.0,24.0,5.0,3.0,0.1481944471597671,0.1437748074531555,-5.283747673034668
TYWJRVSGRQNHTN-UHFFFAOYSA-N,TYWJRVSGRQNHTN,C=C1c2cc3c(cc2NC(=S)N1Cc1ccccc1)OCO3,geom_drugs,True,batch2,-5.612431049346924,0.2258355021476745,4.163826942443848,3.7235937118530273,1.7059571743011477,0.9529462456703186,0.8931244015693665,0.6938678622245789,0.5,1.0,1.869372129440308,0.0,0.0,2.31997299194336,0.0741979852318763,0.0,0.6837800741195679,0.0,0.0,2.0,12.0,3.0,3.0,0.0,0.1313834339380264,-5.612431049346924
TYWRDBJWOFIPEM-VHDGCEQUSA-N,TYWRDBJWOFIPEM,CCN1C(=S)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C,geom_drugs,True,batch2,-5.424483299255371,0.2131069898605346,4.38752555847168,4.692265510559082,1.6543248891830444,1.0921289920806885,0.8495286703109741,0.8495286703109741,0.3636363744735718,1.0,1.8683087825775144,0.0,0.0217891279608011,4.736276149749756,0.5917761921882629,0.0393087565898895,1.0,0.0,0.0,5.0,18.0,0.0,2.0,0.0,0.1370466649532318,-5.424483299255371
TYZROVQLWOKYKF-UHFFFAOYSA-N,TYZROVQLWOKYKF,CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,geom_drugs,True,batch2,-6.61149787902832,0.2624005973339081,1.9565179347991943,2.040481805801392,2.5232059955596924,1.057175636291504,1.0,1.0,0.7083333134651184,1.0,1.8697346448898315,0.0,0.0455067157745361,3.635406255722046,0.6100946068763733,0.0477154180407524,0.4273854792118072,0.0,0.0,8.0,23.0,4.0,4.0,0.1058095246553421,0.2057363241910934,-6.61149787902832
TYZROVQLWOKYKF-ZDUSSCGKSA-N,TYZROVQLWOKYKF,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,geom_drugs,True,batch2,-6.61149787902832,0.2623562514781952,1.9565179347991943,2.040481805801392,2.5232059955596924,1.058322548866272,1.0,1.0,0.7083333134651184,1.0,1.8697346448898315,0.0,0.0455067157745361,3.635406255722046,0.6100946068763733,0.0477154180407524,0.4273854792118072,0.0,0.0,8.0,23.0,4.0,4.0,0.1058095246553421,0.2057363241910934,-6.61149787902832
TZBYMJWEZMEWGU-UHFFFAOYSA-N,TZBYMJWEZMEWGU,CCOC(=O)C1CCCN(C(=S)Nc2ccc(C)cc2C)C1,geom_drugs,True,batch2,-5.456882953643799,0.2532142698764801,2.46509861946106,3.7960500717163086,2.2708702087402344,1.0954265594482422,1.0,1.0,0.6363636255264282,0.0,2.283767938613892,0.0,0.0052417190745472,6.116597652435303,0.3212931752204895,0.0439602136611938,1.0,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.1934210658073425,-5.456882953643799
TZDQUZYIATYIIL-HPWKYORPSA-N,TZDQUZYIATYIIL,Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1CC2C=CC1C2,geom_drugs,True,batch2,-5.079356670379639,0.2411688864231109,4.99400520324707,5.678351879119873,2.8956732749938965,1.0685018301010132,0.9985835552215576,0.8235852122306824,0.4545454680919647,1.0,1.8964773416519165,0.0,0.0,5.998543739318848,0.0,0.0,0.4078669250011444,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.1740700602531433,-5.079356670379639
TZERRRJJNTWEEH-VXLYETTFSA-N,TZERRRJJNTWEEH,FC(F)(F)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1,geom_drugs,True,batch2,-4.982736110687256,0.2549519538879394,1.4566600322723389,1.6655806303024292,2.7049639225006104,1.0106666088104248,1.0,0.8454599976539612,0.5909090638160706,0.0,2.139768600463867,0.0,0.0005280665936879,6.641238212585449,0.6034442186355591,0.0101960217580199,0.3187321722507477,0.0,0.0,3.0,16.0,3.0,0.0,0.0,0.1312332600355148,-4.982736110687256
TZHMCCRLYFCKON-LFIBNONCSA-N,TZHMCCRLYFCKON,O=C(O)CC/C(=N\Nc1ccccc1[N+](=O)[O-])c1cccs1,geom_drugs,True,batch2,-3.894824504852295,0.2616453170776367,3.531024694442749,4.178702354431152,1.81622576713562,0.957706093788147,1.0,0.7198113203048706,0.5909090638160706,0.0,2.260162353515625,0.0,0.0,2.42459774017334,0.0,0.0,0.6988580226898193,0.0,0.0,6.0,13.0,5.0,2.0,0.5336904525756836,0.1621263027191162,-3.894824504852295
TZISVHSOXZOJGY-UHFFFAOYSA-N,TZISVHSOXZOJGY,N#CCC(=O)Nc1ccc(C(F)(F)F)cc1N1CCOCC1,geom_drugs,True,batch2,-6.209293842315674,0.2296819239854812,3.691329956054688,4.679816722869873,1.9974054098129272,0.9334766864776612,0.8814325332641602,0.8199369311332703,0.5454545617103577,1.0,1.86240303516388,0.0,0.0053958320058882,2.8916826248168945,0.0,0.0110511984676122,0.6402416229248047,0.0,0.0,4.0,14.0,1.0,0.0,0.0178666673600673,0.1421864926815033,-6.209293842315674
TZLRGFTYOCMVES-UHFFFAOYSA-N,TZLRGFTYOCMVES,Nc1nc(Nc2cccc(Cl)c2)nc(NCCO)c1[N+](=O)[O-],geom_drugs,True,batch2,-5.865579128265381,0.2560263872146606,3.4730260372161865,2.515590190887451,1.3452394008636477,0.94457346200943,1.0,0.85518878698349,0.5909090638160706,2.0,1.7903188467025757,0.0,0.0260715149343013,4.919800281524658,0.6437255144119263,0.0546129867434501,0.3683732151985168,0.0,0.0,1.0,13.0,3.0,3.0,0.4401666522026062,0.1419528871774673,-5.865579128265381
TZTGPKPSFAHZFS-JXMROGBWSA-N,TZTGPKPSFAHZFS,S=C(Nc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch2,-5.387101650238037,0.2957409024238586,2.588846206665039,3.5324504375457764,3.120719194412231,1.1549533605575562,1.0,1.0,0.625,0.0,2.244058609008789,0.0,0.1011726632714271,4.149965286254883,0.5460730791091919,0.1267779469490051,1.0,0.0,0.0,3.0,20.0,3.0,3.0,0.0,0.1989853978157043,-5.387101650238037
TZTXGYKHZAKELD-UHFFFAOYSA-N,TZTXGYKHZAKELD,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,geom_drugs,True,batch2,-5.111681938171387,0.2404015660285949,4.512685298919678,4.910237312316895,3.0587170124053955,1.0233404636383057,0.946696639060974,0.7716982960700989,0.4545454680919647,0.0,2.101203203201294,0.0,0.0,7.254605293273926,0.0,0.0,0.047254491597414,0.0,0.0,4.0,15.0,1.0,1.0,0.0305000003427267,0.2279858440160751,-5.111681938171387
TZWOVIWDVJALFZ-UHFFFAOYSA-O,TZWOVIWDVJALFZ,C[NH+](C)CCNC(=O)C(C(=O)c1ccccc1)n1ccccc1=O,geom_drugs,True,batch2,-6.218763828277588,0.2558044195175171,2.818491697311402,3.691438913345337,1.814073085784912,1.1106523275375366,1.0,1.0,0.7083333134651184,1.0,1.775867938995361,0.0,0.0337683111429214,5.516262531280518,0.5592156052589417,0.1291262507438659,1.0,0.0,0.0,4.0,20.0,5.0,2.0,0.1751388907432556,0.4835970997810364,-6.218763828277588
UAAOMVLVJWVDCJ-UHFFFAOYSA-N,UAAOMVLVJWVDCJ,CN1C(=O)C(CC(N)=O)N(NC(=O)c2ccc(Cl)cc2)C1=S,geom_drugs,True,batch2,-5.787782192230225,0.1938467919826507,4.501680374145508,4.375990390777588,0.5507988333702087,0.9837706089019777,0.8250696659088135,0.7076653242111206,0.4545454680919647,2.0,1.87570321559906,0.0,0.0,4.1038336753845215,0.3706259429454803,0.0,0.7444062232971191,0.0,0.0,6.0,12.0,2.0,0.0,0.1701904833316803,0.1549106985330581,-5.787782192230225
UAAWLEXGHZWUTA-UHFFFAOYSA-O,UAAWLEXGHZWUTA,COc1ccc(CN(CCN)C2CC(C)[NH+](C)CC2C)cc1,geom_drugs,True,batch2,-5.803229808807373,0.2586750984191894,3.1518266201019287,4.09171199798584,2.1740431785583496,1.1558135747909546,1.0,1.0,0.6363636255264282,1.0,1.8462625741958616,0.0,0.0410363674163818,4.696285724639893,0.253843605518341,0.1436419039964676,0.4829758405685425,0.0,0.0,12.0,35.0,2.0,2.0,0.0,0.1538997143507003,-5.803229808807373
UACRRHSULLSJFD-UHFFFAOYSA-N,UACRRHSULLSJFD,COc1ccc([N+](=O)[O-])cc1CSC(=S)N1CCN(C)CC1,geom_drugs,True,batch2,-5.395796298980713,0.3097228407859802,2.687220811843872,3.635254383087158,2.9927902221679688,1.0619641542434692,1.0,0.949233889579773,0.6363636255264282,0.0,2.273266553878784,0.0,0.1288431584835052,2.6968843936920166,0.8455935120582581,0.1372600346803665,0.8526820540428162,0.0,0.0,10.0,20.0,3.0,3.0,0.0,0.1538040339946746,-5.395796298980713
UADHEJVCPNHYJQ-UHFFFAOYSA-N,UADHEJVCPNHYJQ,O=C(CN1CCN(c2cccc(Cl)c2)CC1)NCc1ccccc1,geom_drugs,True,batch2,-6.362574577331543,0.2981078326702118,2.602302074432373,3.6071810722351074,2.7835819721221924,1.1368602514266968,1.0,1.0,0.5833333134651184,1.0,2.007420539855957,0.0,0.1283936649560928,3.447595834732056,0.5270368456840515,0.1303765624761581,0.869682252407074,0.0,0.0,6.0,26.0,2.0,2.0,0.0,0.1919372677803039,-6.362574577331543
UADTTZUIDNGYDV-UHFFFAOYSA-N,UADTTZUIDNGYDV,O=C(O)c1ccc(NC2CC(=O)N(Cc3ccccc3)C2=O)cc1,geom_drugs,True,batch2,-6.550378799438477,0.2433345764875412,1.378737449645996,1.570907473564148,3.1545603275299072,1.029218673706055,1.0,1.0,0.7083333134651184,1.0,1.9686037302017207,0.0,0.0,0.9024212956428528,0.9593703150749208,0.0,1.0,1.0,0.4348940551280975,7.0,21.0,4.0,1.0,0.2967777848243713,0.2220726609230041,-6.550378799438477
UAECCVTYKLPSEX-UHFFFAOYSA-N,UAECCVTYKLPSEX,S=C(c1ccccc1)N1CCN(C(=S)c2ccccc2)CC1,geom_drugs,True,batch2,-3.82045316696167,0.2256668210029602,5.12425708770752,5.8135085105896,2.36837387084961,1.056114673614502,0.8948096632957458,0.7457547783851624,0.4545454680919647,0.0,2.334592819213867,0.0,0.0,8.258988380432129,0.166598305106163,0.0,0.6691941618919373,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.2536687850952148,-3.82045316696167
UAFPPQJTDRLTQO-UHFFFAOYSA-N,UAFPPQJTDRLTQO,CCOC(=O)c1cnc2c(cnn2C)c1NCCCn1ccnc1,geom_drugs,True,batch2,-4.290768146514893,0.2674283981323242,3.6817476749420166,3.915696859359741,1.2259175777435305,1.0684731006622314,1.0,0.8195165395736694,0.5416666865348816,0.0,2.118517637252808,0.0,0.0353433601558208,5.275241851806641,0.4604955911636352,0.1037275642156601,1.0,0.0,0.0,7.0,14.0,4.0,1.0,0.2238333374261856,0.1829216927289962,-4.290768146514893
UAISJNMHEMSQRV-UHFFFAOYSA-N,UAISJNMHEMSQRV,CCc1cccc(CC)c1NC(=S)NC(C)c1ccccc1,geom_drugs,True,batch2,-5.145127773284912,0.2506427764892578,2.7759153842926025,3.950963735580444,2.162394762039185,1.108243703842163,1.0,1.0,0.6363636255264282,0.0,2.112249851226806,0.0,0.0,3.528773784637451,0.386271595954895,0.0,1.0,0.0,0.0,10.0,21.0,2.0,2.0,0.0,0.7164283990859985,-5.145127773284912
UAIYHGNARPTUOW-UHFFFAOYSA-N,UAIYHGNARPTUOW,O=C1CN(C(=S)NC(=O)c2ccc(-c3ccccc3)cc2)CCN1,geom_drugs,True,batch2,-5.8251166343688965,0.2414207309484481,3.0668771266937256,4.266508102416992,3.104959726333618,1.071828007698059,1.0,1.0,0.5833333134651184,1.0,1.867047548294068,0.0,0.0,4.8313984870910645,0.2365092933177948,0.0,0.7479380369186401,0.0,0.0,2.0,19.0,1.0,0.0,0.0048000002279877,0.1549926549196243,-5.8251166343688965
UAKGGGMIHVSJEO-UHFFFAOYSA-N,UAKGGGMIHVSJEO,O=[N+]([O-])c1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch2,-6.109464645385742,0.2416058778762817,3.4286410808563232,3.81310510635376,1.9672621488571167,1.06594979763031,1.0,1.0,0.5833333134651184,1.0,2.028238534927368,0.0,0.0,7.490382194519043,0.4413735866546631,0.0,0.4329248964786529,0.0,0.0,4.0,22.0,4.0,3.0,0.1384761929512024,0.1362075209617614,-6.109464645385742
UAMMHMAJKUZALN-UHFFFAOYSA-N,UAMMHMAJKUZALN,O=C(CCC1CCN(Cc2ccc(Cl)cc2)CC1)NC1CC1,geom_drugs,True,batch2,-5.625153541564941,0.2915420532226562,2.951557159423828,3.873074769973755,2.83080792427063,1.1076128482818604,1.0,1.0,0.6363636255264282,1.0,1.980229377746582,0.0,0.1130890175700187,2.714404821395874,0.6653141975402832,0.1199561133980751,1.0,0.0,0.0,3.0,26.0,1.0,1.0,0.0,0.2235415130853653,-5.625153541564941
UAPMDEQUIQRJJS-UHFFFAOYSA-N,UAPMDEQUIQRJJS,S=C(NCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,-5.7660441398620605,0.2528363168239593,2.3054633140563965,3.182889461517334,2.8000049591064453,1.0376200675964355,1.0,0.9192217588424684,0.625,0.0,2.3175079822540283,0.0,0.0,3.772432327270508,0.5255085825920105,0.0,0.3336922526359558,0.0,0.0,4.0,17.0,4.0,3.0,0.0108888885006308,0.1510232537984848,-5.7660441398620605
UAPVHWLZAOVSTH-UHFFFAOYSA-N,UAPVHWLZAOVSTH,Cn1cccc1C1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2,geom_drugs,True,batch2,-5.445701122283936,0.240753948688507,4.19977331161499,4.778019428253174,1.5263179540634155,1.10113263130188,1.0,1.0,0.5,1.0,1.842737317085266,0.0,0.0,3.956321001052856,0.3877343833446502,0.0,1.0,0.0,0.0,8.0,21.0,2.0,2.0,0.0,0.1830554157495498,-5.445701122283936
UAQDWODYULACON-UHFFFAOYSA-N,UAQDWODYULACON,COc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,geom_drugs,True,batch2,-5.675221920013428,0.2545274794101715,1.9322820901870728,3.118416309356689,2.645328521728516,1.1905663013458252,1.0,1.0,0.5833333134651184,0.0,2.222331285476685,0.0,0.0098696881905198,6.024021148681641,0.3018011748790741,0.0724750608205795,0.5789985060691833,0.0,0.0,4.0,23.0,2.0,2.0,0.0,0.2726717293262481,-5.675221920013428
UARQMLQQYNCNHA-UHFFFAOYSA-N,UARQMLQQYNCNHA,Cc1ccc2c(c1)C(=C(C#N)C#N)C(=O)N2CCN1CCCCC1,geom_drugs,True,batch2,-4.278096675872803,0.2672537267208099,4.65314245223999,4.019992828369141,0.2465255111455917,1.0900357961654663,1.0,1.0,0.4583333432674408,0.0,2.318288803100586,0.0,0.0362023040652275,4.009888648986816,0.0,0.0853064209222793,0.3353511691093445,0.0,0.0,5.0,23.0,2.0,2.0,0.0741999968886375,0.1512860655784607,-4.278096675872803
UBABFXTUUWDKDL-UHFFFAOYSA-N,UBABFXTUUWDKDL,O=C(Nc1ccc(CN2CCCCC2)cc1)Nc1ccccc1Cl,geom_drugs,True,batch2,-5.585911273956299,0.2416084259748459,1.6621273756027222,2.7910304069519043,3.2783632278442383,1.1288315057754517,1.0,0.9711086750030518,0.5416666865348816,2.0,1.965983748435974,0.0,0.0249077342450618,1.856114387512207,0.0,0.078244037926197,1.0,0.0,0.0,9.0,19.0,3.0,1.0,0.0,0.1558804661035537,-5.585911273956299
UBBBYXAJTYNDRY-UHFFFAOYSA-O,UBBBYXAJTYNDRY,CCCCCC(O)(CC[NH+]1CCCCC1)c1ccc(OCC)cc1,geom_drugs,True,batch2,-5.261600494384766,0.2420194447040558,3.749558925628662,4.201700210571289,1.381621479988098,1.273060917854309,1.0,1.0,0.5416666865348816,1.0,1.7110743522644043,0.0,0.0044687711633741,6.099670886993408,0.2675662338733673,0.0731332674622535,0.7941980957984924,0.0,0.0,8.0,23.0,2.0,3.0,0.0,0.1663450598716735,-5.261600494384766
UBDIAYAPPHGJGF-UHFFFAOYSA-N,UBDIAYAPPHGJGF,O=C1NCCN(Cc2ccc(Cl)c(F)c2)C1CC(=O)N1CCCO1,geom_drugs,True,batch2,-5.928305149078369,0.2410587668418884,2.3034582138061523,3.495873212814331,2.6417453289031982,1.085648775100708,1.0,1.0,0.6666666865348816,1.0,2.0863351821899414,0.0,0.0,1.0071905851364136,0.8154684901237488,0.0,1.0,0.0,0.0,8.0,26.0,6.0,1.0,0.0313333347439765,0.2550841569900512,-5.928305149078369
UBEOVSSSYNJKOA-UHFFFAOYSA-N,UBEOVSSSYNJKOA,CC1(C)CC(=O)C=C(N2CCN(C3=CC(=O)CC(C)(C)C3)CC2)C1,geom_drugs,True,batch2,-8.077879905700684,0.2300739139318466,0.1241100803017616,1.715443730354309,3.417487859725952,1.1963584423065186,1.0,1.0,0.6666666865348816,2.0,1.745019793510437,0.0,0.0,4.845603942871094,0.4755282402038574,0.0,1.0,0.0,0.0,5.0,26.0,3.0,4.0,0.0,0.1672487705945968,-8.077879905700684
UBOCNBKJCORLRE-UHFFFAOYSA-N,UBOCNBKJCORLRE,Cc1c(CN2CCCCC2C)c(=O)n(-c2ccccc2)n1C,geom_drugs,True,batch2,-6.958735942840576,0.2840814590454101,1.5995862483978271,1.182332158088684,2.2397241592407227,1.066408634185791,1.0,1.0,0.7727272510528564,0.0,2.1676807403564453,0.0,0.0722017362713813,3.921980619430542,0.6024585366249084,0.0822512134909629,0.7050927877426147,0.0,0.0,12.0,26.0,4.0,1.0,0.0,0.2039147764444351,-6.958735942840576
UBRDMPNJHKWIKF-MDZDMXLPSA-N,UBRDMPNJHKWIKF,CC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1/C=C/N(C)C,geom_drugs,True,batch2,-4.578864574432373,0.2619138658046722,1.9354784488677976,3.129464864730835,2.5428287982940674,1.067526936531067,1.0,1.0,0.75,0.0,2.2286078929901123,0.0,0.0230215322226285,2.8620028495788574,0.0,0.0473770387470722,0.646175742149353,0.0,0.0,3.0,17.0,4.0,2.0,0.2179999947547912,0.1239993497729301,-4.578864574432373
UKLPWYXYCCXPGO-UHFFFAOYSA-N,UKLPWYXYCCXPGO,COc1ccc(Cl)cc1C(=O)NCC(c1ccco1)N(C)C,geom_drugs,True,batch2,-5.950475215911865,0.2682890594005584,1.073204755783081,2.563854217529297,3.0708038806915283,1.0337203741073608,1.0,1.0,0.7272727489471436,0.0,2.2384138107299805,0.0,0.0338450595736503,4.841580390930176,0.0,0.1327724307775497,0.8942850828170776,0.0,0.0,4.0,20.0,5.0,3.0,0.0,0.1297546327114105,-5.950475215911865
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UYLODSJNCWBYRT-GUYCJALGSA-N,UYLODSJNCWBYRT,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCCC1,geom_drugs,True,batch2,-6.187479019165039,0.2402171492576599,1.4873579740524292,0.9012378454208374,2.4218695163726807,1.1542079448699951,1.0,1.0,0.8333333134651184,1.0,1.989613652229309,0.0,0.0,1.6007094383239746,0.4693910479545593,0.0,1.0,1.0,0.9052646160125732,13.0,29.0,5.0,3.0,0.1704999953508377,0.1374053508043289,-6.187479019165039
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UZLNYFOZDNXGIB-UHFFFAOYSA-N,UZLNYFOZDNXGIB,CCc1ccc2c(CN3CCC(C(=O)OC)CC3)cc(=O)oc2c1,geom_drugs,True,batch2,-4.766313076019287,0.2614279985427856,4.516737461090088,5.648167133331299,2.529957294464112,1.1107957363128662,1.0,0.927359104156494,0.4583333432674408,0.0,2.302073240280152,0.0,0.0240473169833421,4.361483097076416,0.0,0.0673855990171432,0.353429228067398,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.1480452865362167,-4.766313076019287
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UZMVHKVUTPURJQ-WJDWOHSUSA-N,UZMVHKVUTPURJQ,CSc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)NN)cc1,geom_drugs,True,batch2,-5.390983581542969,0.1875751614570617,4.915201663970947,5.721926689147949,3.183063745498657,1.1061792373657229,0.8276069760322571,0.7716982960700989,0.375,2.0,2.02195405960083,0.0,0.0,7.034163475036621,0.2906888127326965,0.0,0.6852603554725647,0.0,0.0,3.0,15.0,1.0,1.0,0.080733336508274,0.2474328279495239,-5.390983581542969
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UZVSSGIULGHDLK-UHFFFAOYSA-N,UZVSSGIULGHDLK,COC(=O)CCCCCCCCC(O)C[N+]1(C)CCOCC1,geom_drugs,True,batch2,-4.687788009643555,0.2558943927288055,3.1322271823883057,4.299375057220459,2.3410959243774414,1.1878995895385742,1.0,1.0,0.5454545617103577,1.0,1.821369171142578,0.0,0.0351156629621982,2.278939723968506,0.4742923378944397,0.0434119738638401,1.0,0.0,0.0,10.0,25.0,2.0,2.0,0.0,0.2053216248750686,-4.687788009643555
UZVYOKPDOYMPGP-LICLKQGHSA-N,UZVYOKPDOYMPGP,NC(N)=N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1,geom_drugs,True,batch2,-5.224825859069824,0.2744403481483459,2.350065231323242,1.5833402872085571,1.9164369106292725,0.9635555744171144,1.0,1.0,0.7272727489471436,0.0,2.6862926483154297,0.0,0.0307493973523378,3.71828556060791,0.7264335751533508,0.0328852869570255,0.2684627175331116,0.0,0.0,2.0,19.0,3.0,1.0,0.429500013589859,0.5607128739356995,-5.224825859069824
UZXWVNVUOFWQOO-UHFFFAOYSA-N,UZXWVNVUOFWQOO,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccco1,geom_drugs,True,batch2,-4.427350997924805,0.2182143628597259,4.568965911865234,5.419183731079102,1.8147202730178835,0.992286741733551,0.8453060984611511,0.6719930768013,0.4545454680919647,0.0,2.156719923019409,0.0,0.000763845804613,7.385114669799805,0.0,0.121821179986,0.3845502436161041,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.2876718640327453,-4.427350997924805
UZYHGPCXMSFTKE-UHFFFAOYSA-N,UZYHGPCXMSFTKE,CCN(C(=O)COC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1ccccc1,geom_drugs,True,batch2,-6.379321098327637,0.2523297369480133,1.2133479118347168,2.5997314453125,2.6995339393615723,1.0206451416015625,1.0,1.0,0.75,2.0,1.8424334526062007,0.0,0.0409089922904968,3.7928314208984375,0.5365949273109436,0.0446659848093986,0.9118797183036804,0.0,0.0,8.0,22.0,5.0,2.0,0.7254629731178284,0.5086737871170044,-6.379321098327637
UZYWUDBJEZPKHL-UHFFFAOYSA-N,UZYWUDBJEZPKHL,CN(C)C(CNC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccc1,geom_drugs,True,batch2,-5.81671953201294,0.2467402815818786,0.8678454756736755,2.3123724460601807,3.079371929168701,1.106494665145874,1.0,1.0,0.5833333134651184,1.0,2.064537048339844,0.0,0.0134925069287419,5.690462112426758,0.0,0.1272154748439788,0.9696808457374572,0.0,0.0,3.0,22.0,2.0,1.0,0.0860000029206276,0.1682231426239013,-5.81671953201294
VAAQQILCRDRJFB-UHFFFAOYSA-N,VAAQQILCRDRJFB,COc1cc(OC)cc(C(=O)O/N=C(\N)c2ccccn2)c1,geom_drugs,True,batch2,-1.278016209602356,0.2837216556072235,1.584315061569214,2.99312424659729,2.748183488845825,0.953233003616333,1.0,0.8892095685005188,0.7272727489471436,0.0,2.256093740463257,0.0,0.0471635609865188,2.85938572883606,0.617447555065155,0.0485515482723712,0.7463246583938599,0.0,0.0,2.0,14.0,5.0,2.0,0.4289285838603973,0.1461751908063888,-1.278016209602356
VABGNVQLENSDDB-UHFFFAOYSA-N,VABGNVQLENSDDB,CN(CCCNC(=O)Cn1cc2c(n1)CCCC2)C1CCCCC1,geom_drugs,True,batch2,-4.906385898590088,0.2830077111721039,0.7897133827209473,2.125207662582397,3.0309319496154785,1.2118135690689087,1.0,1.0,0.6666666865348816,0.0,2.2330331802368164,0.0,0.0732420086860656,2.2740485668182373,0.4013557434082031,0.0907506570219993,0.5829153656959534,0.0,0.0,8.0,27.0,5.0,2.0,0.0,0.1329519301652908,-4.906385898590088
VABIWRWPHBKECP-VOTSOKGWSA-O,VABIWRWPHBKECP,OC(C[NH+]1CC=C(/C=C/c2ccc(Br)cc2)CC1)c1ccccc1,geom_drugs,True,batch2,-5.273500919342041,0.2590326070785522,0.860714316368103,2.132728576660156,3.218273639678955,1.1746809482574463,1.0,1.0,0.4583333432674408,1.0,1.932687520980835,0.0,0.0420059263706207,4.280300617218018,0.0,0.1124738007783889,0.4165817201137543,0.0,0.0,1.0,21.0,1.0,0.0,0.0,0.1223513558506965,-5.273500919342041
VACMFRKPXRQLDK-UHFFFAOYSA-N,VACMFRKPXRQLDK,Cc1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)o1,geom_drugs,True,batch2,-5.43846607208252,0.2538904547691345,3.6630337238311768,2.75435209274292,1.4255688190460205,0.9087311625480652,0.999354898929596,0.6938678622245789,0.5909090638160706,2.0,1.9367038011550903,0.0,0.0,1.9312143325805664,0.4391090869903564,0.0,0.6668570041656494,0.0,0.0,6.0,11.0,5.0,5.0,0.7454761862754822,0.3180541396141052,-5.43846607208252
VADMSKYWFQXCTI-CXUHLZMHSA-N,VADMSKYWFQXCTI,NC(=S)N/N=C1\CC(n2nnnc2-c2ccccc2)C2COC1O2,geom_drugs,True,batch2,-5.811742782592773,0.2295745611190796,4.567425727844238,5.293760299682617,2.0492212772369385,1.025261640548706,0.9439191222190856,0.6979365348815918,0.4583333432674408,1.0,1.7820428609848022,0.0,0.0,8.381580352783203,0.0546498112380504,0.0,0.6441214084625244,0.0,0.0,3.0,14.0,4.0,1.0,0.3886666595935821,0.9336928725242616,-5.811742782592773
VAFRWJVSEOKORN-AWQFTUOYSA-N,VAFRWJVSEOKORN,C/C(CC(=O)Nc1ccc(F)cc1)=N\NC(=O)Cc1csc(N)n1,geom_drugs,True,batch2,-4.627254962921143,0.2319896817207336,2.918635606765747,3.53491735458374,2.150042772293091,1.0554838180541992,1.0,0.8195165395736694,0.5833333134651184,2.0,1.7420021295547483,0.0,0.0,2.2845847606658936,0.0,0.0,0.3862788379192352,0.0,0.0,2.0,15.0,4.0,3.0,0.4711428582668304,0.2067583799362182,-4.627254962921143
VAGLNXFZYZCORF-UHFFFAOYSA-N,VAGLNXFZYZCORF,Nc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)OCO3)n1,geom_drugs,True,batch2,-4.647391319274902,0.2472504377365112,2.758198499679565,2.483192443847656,3.1727309226989746,0.9320716857910156,1.0,0.6201061010360718,0.6363636255264282,2.0,2.014088153839112,0.0,0.0,2.0504813194274902,0.7169400453567505,0.0,0.5488860011100769,1.0,0.5265177488327026,7.0,11.0,6.0,3.0,0.8172500133514404,0.1580058634281158,-4.647391319274902
VAIOAIAADCLEJB-GZTJUZNOSA-N,VAIOAIAADCLEJB,Cn1c(O)c(/C=N/N2CCOCC2)c(=O)n(-c2ccccc2)c1=S,geom_drugs,True,batch2,-3.778045654296875,0.1723022609949112,5.4403605461120605,5.3432722091674805,1.1441086530685425,1.0712257623672483,0.7634539604187012,0.6460495591163635,0.375,2.0,1.8310554027557373,0.0,0.0,5.113790512084961,0.3532551527023315,0.0,1.0,0.0,0.0,3.0,12.0,2.0,2.0,0.0570952370762825,0.2104420363903045,-3.778045654296875
VAKVANAXYQTCLN-UHFFFAOYSA-N,VAKVANAXYQTCLN,CC(C)CC(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1,geom_drugs,True,batch2,-5.120310783386231,0.2500967383384704,3.626182556152344,3.7116446495056152,1.2227599620819092,1.1861218214035034,1.0,0.9751774072647096,0.5416666865348816,0.0,2.194568634033203,0.0,0.0,1.796339988708496,0.4211878776550293,0.0,1.0,0.0,0.0,11.0,21.0,4.0,1.0,0.2850476205348968,0.1451382040977478,-5.120310783386231
VAKZGVZKBPARGW-UHFFFAOYSA-N,VAKZGVZKBPARGW,Cc1ccc(NC(=O)CN(C)Cc2ccc(F)cc2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-5.848906993865967,0.2519214451313019,1.3530629873275757,2.360939741134644,3.241565704345703,1.057204246520996,1.0,1.0,0.75,0.0,2.2435567378997803,0.0,0.0,1.6420583724975586,0.6139072775840759,0.0,0.8130830526351929,0.0,0.0,5.0,22.0,6.0,1.0,0.257999986410141,0.5304297208786011,-5.848906993865967
VAOVXPVYIRPJEU-UHFFFAOYSA-N,VAOVXPVYIRPJEU,CCOC(=O)NC(Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch2,-3.595579147338867,0.2289938777685165,4.316371440887451,4.781387805938721,1.3843027353286743,0.8799426555633545,0.7648652195930481,0.47258260846138,0.409090906381607,0.0,2.1679162979125977,0.0,0.0060587064363062,5.405355453491211,0.3538683652877807,0.0204379688948392,0.8313642144203186,0.0,0.0,4.0,9.0,4.0,2.0,0.1821111142635345,0.1816815286874771,-3.595579147338867
VAPCBEWTQQFABI-UHFFFAOYSA-O,VAPCBEWTQQFABI,COc1ccc(Br)cc1C[NH+](C)CC(=O)NCCc1ccccc1,geom_drugs,True,batch2,-4.635116100311279,0.2400925457477569,1.5942524671554563,3.087738037109375,2.7109904289245605,1.187813639640808,1.0,1.0,0.625,1.0,2.0701611042022705,0.0,0.0,4.0763092041015625,0.0,0.0,0.9182449579238892,0.0,0.0,7.0,24.0,4.0,1.0,0.0,0.1120801419019699,-4.635116100311279
VATWBVXWOODOMX-UHFFFAOYSA-N,VATWBVXWOODOMX,CCN(CCNC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccccc1,geom_drugs,True,batch2,-5.521318912506104,0.2400944381952285,4.082035541534424,4.791956424713135,3.3868327140808105,1.1870393753051758,1.0,0.8276538848876953,0.5,1.0,1.968172907829285,0.0,0.0,5.06753396987915,0.0,0.0,0.3693168759346008,0.0,0.0,7.0,19.0,4.0,0.0,0.1080000028014183,0.3543286025524139,-5.521318912506104
VAUCTXGJPLXSGN-UHFFFAOYSA-N,VAUCTXGJPLXSGN,CCCCCN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N,geom_drugs,True,batch2,-4.686063766479492,0.2503119707107544,4.744348526000977,5.264868259429932,2.112910985946656,1.1392974853515625,1.0,0.8811323046684265,0.5,0.0,2.124326705932617,0.0,0.0,7.174992084503174,0.399301677942276,0.0,0.8090749382972717,0.0,0.0,3.0,15.0,1.0,0.0,0.0008750000270083,0.1353638023138046,-4.686063766479492
VAYYUHAFLFNFIU-UHFFFAOYSA-N,VAYYUHAFLFNFIU,CC(CNC(=S)Nc1cc(F)cc(F)c1)CSc1ccc(Cl)cc1,geom_drugs,True,batch2,-5.83579158782959,0.2402587980031967,2.6466121673583984,3.457008600234986,2.838204860687256,1.1470394134521484,1.0,1.0,0.5833333134651184,1.0,1.8888840675354004,0.0,0.0,5.141118049621582,0.1680004745721817,0.0,1.0,0.0,0.0,2.0,23.0,1.0,1.0,0.0,0.1501772701740265,-5.83579158782959
VBBJXPHTOKZIFV-UHFFFAOYSA-O,VBBJXPHTOKZIFV,CC(C#CC[NH+]1CCCCC1)OCCOCc1ccccc1,geom_drugs,True,batch2,-4.25516939163208,0.2346500158309936,1.8115602731704712,2.569242715835572,3.077833652496338,1.1200860738754272,1.0,1.0,0.6818181872367859,2.0,1.881607174873352,0.0,0.0092436093837022,6.03386116027832,0.0,0.1376579701900482,0.8343748450279236,0.0,0.0,7.0,25.0,2.0,2.0,0.0,0.1428539752960205,-4.25516939163208
VBCLBDZUCUCVEY-UHFFFAOYSA-N,VBCLBDZUCUCVEY,CCOc1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O,geom_drugs,True,batch2,-6.518110275268555,0.2423818260431289,2.1419930458068848,3.17634391784668,1.8990317583084104,1.0465089082717896,1.0,1.0,0.7083333134651184,1.0,1.993413329124451,0.0,0.0,2.773031234741211,0.7375620603561401,0.0,1.0,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.1860798746347427,-6.518110275268555
VBGQYRDYUNMNBA-UHFFFAOYSA-O,VBGQYRDYUNMNBA,Cc1ccc(C)c(N2C(=O)CN=C2[NH2+]c2ccccc2Cl)c1,geom_drugs,True,batch2,-5.286013126373291,0.2554841637611389,3.1773953437805176,4.032699108123779,1.6819686889648438,1.0022939443588257,1.0,0.9548940062522888,0.6363636255264282,0.0,2.2204768657684326,0.0,0.0,5.294559955596924,0.2640412449836731,0.0,0.7728193998336792,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.1282473653554916,-5.286013126373291
VBICQALTTROOEN-UHFFFAOYSA-N,VBICQALTTROOEN,Nc1nc(CSC(=S)N2CCOCC2)nc(Nc2ccccc2)n1,geom_drugs,True,batch2,-5.940682888031006,0.2306941151618957,2.9123458862304688,4.028062343597412,3.317837238311768,1.104831576347351,1.0,0.8495286703109741,0.625,2.0,1.985996961593628,0.0,0.0,6.0716962814331055,0.0,0.0,0.4197582304477691,0.0,0.0,11.0,17.0,5.0,3.0,0.3474999964237213,0.4284371435642242,-5.940682888031006
VBKFEIBIJJXFEU-UHFFFAOYSA-N,VBKFEIBIJJXFEU,O=c1c2[nH]c3ccccc3c2ncn1CCN1CCNCC1,geom_drugs,True,batch2,-7.5573883056640625,0.2895431816577911,0.4718136787414551,1.8780066967010496,3.368058681488037,0.973103940486908,1.0,1.0,0.7727272510528564,0.0,2.1037230491638184,0.0,0.0677208825945854,4.98517370223999,0.6735528707504272,0.1502207666635513,0.7983032464981079,0.0,0.0,12.0,24.0,5.0,2.0,0.0826388895511627,0.145059272646904,-7.5573883056640625
VBNBNRGUOJCTJP-UHFFFAOYSA-N,VBNBNRGUOJCTJP,COc1cc(NC(=O)C2CCCCN2)ccc1OCC(C)C,geom_drugs,True,batch2,-5.304053783416748,0.2605257332324981,1.635172724723816,3.122711658477783,2.767820119857788,1.0787383317947388,1.0,1.0,0.6818181872367859,2.0,1.9128644466400144,0.0,0.0651065781712532,3.8666796684265137,0.1463594436645507,0.1455163061618805,0.2607814371585846,0.0,0.0,6.0,19.0,4.0,3.0,0.0,0.1286402642726898,-5.304053783416748
VBNOHHLYJMSZEV-UHFFFAOYSA-N,VBNOHHLYJMSZEV,CCN(CC)C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1,geom_drugs,True,batch2,-4.93725061416626,0.2628099918365478,3.2691574096679688,4.412398815155029,2.945157527923584,1.202179193496704,1.0,1.0,0.625,0.0,2.265237808227539,0.0,0.028325954452157,4.122003078460693,0.0,0.0700667276978492,0.9692566394805908,0.0,0.0,11.0,29.0,3.0,2.0,0.0,0.1265300512313842,-4.93725061416626
VBOQOZOWVULYSK-UHFFFAOYSA-N,VBOQOZOWVULYSK,COc1ccc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)cc1,geom_drugs,True,batch2,-5.21627140045166,0.2768219709396362,2.1680424213409424,3.209766626358032,3.000122547149658,1.1512545347213743,1.0,1.0,0.7083333134651184,0.0,2.2691898345947266,0.0,0.0590854883193969,2.846749782562256,0.2071631103754043,0.1219155937433242,0.2630440890789032,0.0,0.0,5.0,28.0,3.0,1.0,0.0,0.179312527179718,-5.21627140045166
VBRJFXSFCYEZMQ-HNNXBMFYSA-N,VBRJFXSFCYEZMQ,N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O,geom_drugs,True,batch2,-5.666271209716797,0.2335758805274963,3.9971537590026855,4.729728698730469,1.74965238571167,1.1096774339675903,1.0,1.0,0.5416666865348816,2.0,1.578052043914795,0.0,0.0065635670907795,6.34642219543457,0.2754434645175934,0.1559716463088989,0.9302793145179749,0.0,0.0,7.0,19.0,0.0,1.0,0.0,0.1746639907360077,-5.666271209716797
VBUCXJMMSRVAQH-UHFFFAOYSA-N,VBUCXJMMSRVAQH,CC(C)Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1,geom_drugs,True,batch2,-4.99138879776001,0.2406755834817886,2.0044214725494385,1.809632658958435,3.1098074913024902,1.106035828590393,1.0,0.4985260963439941,0.5,1.0,1.958945631980896,0.0,0.0,9.069626808166504,0.5331852436065674,0.0,0.0595908761024475,1.0,0.636472225189209,6.0,10.0,5.0,2.0,0.3020237982273102,0.1524858623743057,-4.99138879776001
VBUIMJXZADJBGK-UHFFFAOYSA-N,VBUIMJXZADJBGK,O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1ccoc1,geom_drugs,True,batch2,-5.802951812744141,0.3052842020988464,3.743078231811523,2.6118392944335938,0.4417255818843841,1.028186321258545,1.0,1.0,0.5454545617103577,1.0,2.006187915802002,0.0,0.1375186294317245,2.9527571201324463,0.3069495260715484,0.1396363675594329,0.8211279511451721,0.0,0.0,6.0,20.0,1.0,2.0,0.0,0.1845667064189911,-5.802951812744141
VBVONYSEWXOOJV-UHFFFAOYSA-N,VBVONYSEWXOOJV,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1,geom_drugs,True,batch2,-4.50417947769165,0.2407058030366897,1.468662977218628,0.972937285900116,2.978232383728028,1.1040860414505005,1.0,0.9151530861854552,0.625,1.0,1.850013256072998,0.0,0.0,6.347161769866943,0.6940802931785583,0.0,0.1003152728080749,0.0,0.0,2.0,15.0,3.0,3.0,0.1023000031709671,0.08415237814188,-4.50417947769165
VBWUQPYMXJYOPW-UHFFFAOYSA-N,VBWUQPYMXJYOPW,COc1cccc(CN2CCN(C(=O)c3cccc(F)c3)CC2)c1,geom_drugs,True,batch2,-5.861495494842529,0.2946466207504272,2.651144504547119,3.855410099029541,1.959607481956482,1.087913990020752,1.0,1.0,0.625,0.0,2.1619699001312256,0.0,0.0969744324684143,4.405491352081299,0.4095075130462646,0.1394560635089874,1.0,0.0,0.0,2.0,23.0,3.0,2.0,0.0,0.1659814268350601,-5.861495494842529
VBZBPNMHDMSZMA-UHFFFAOYSA-N,VBZBPNMHDMSZMA,CCOC(=O)c1sc2nc3c(cc2c1N)C(=O)CC(C)(C)C3,geom_drugs,True,batch2,-6.245936393737793,0.2561275660991668,3.2775118350982666,4.046550273895264,1.802201509475708,1.0020358562469482,1.0,1.0,0.6818181872367859,0.0,2.1254961490631104,0.0,0.0013734254753217,6.957443714141846,0.362045019865036,0.0468477867543697,0.5500913858413696,0.0,0.0,7.0,23.0,2.0,0.0,0.1485333293676376,0.1231712475419044,-6.245936393737793
VCFMSCYCPPBCCW-UHFFFAOYSA-N,VCFMSCYCPPBCCW,CCOc1cc(CNCC(C)C)cc(Cl)c1OCc1ccccc1,geom_drugs,True,batch2,-5.192199230194092,0.2547827064990997,0.3569374978542328,1.4499822854995728,3.18570613861084,1.2024372816085815,1.0,1.0,0.6666666865348816,0.0,2.162495374679565,0.0,0.0104885250329971,5.948704719543457,0.0,0.1386944651603698,0.2157730013132095,0.0,0.0,9.0,27.0,3.0,2.0,0.0,0.1990130841732025,-5.192199230194092
VCIFURUNJCIGAX-UHFFFAOYSA-N,VCIFURUNJCIGAX,COc1ccc(Br)cc1CN(C)CC(=O)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch2,-4.761660575866699,0.2501627504825592,1.5830028057098389,1.3893675804138184,2.017761707305908,1.1657921075820925,1.0,1.0,0.7083333134651184,0.0,2.296943664550781,0.0,0.0,1.4938552379608154,0.8250347971916199,0.0,1.0,1.0,0.5217147469520569,9.0,27.0,4.0,2.0,0.0,0.1560165286064148,-4.761660575866699
VCIPWRSFWAJDBL-UHFFFAOYSA-N,VCIPWRSFWAJDBL,N#Cc1cnc(SCC(=O)Nc2ccccc2C(F)(F)F)nc1N,geom_drugs,True,batch2,-5.650350570678711,0.2488181143999099,2.082328081130981,1.0493505001068115,1.7718976736068726,0.9858351349830629,1.0,0.7676295638084412,0.625,1.0,1.7281535863876345,0.0,0.0033370547462254,5.302704334259033,0.9056333303451538,0.0100787580013275,0.7035591006278992,1.0,0.5284518599510193,9.0,13.0,5.0,2.0,0.6206944584846497,0.1513154953718185,-5.650350570678711
VCJUVGSUENNNOS-UHFFFAOYSA-N,VCJUVGSUENNNOS,O=C1OC(N2CCN(c3ccccn3)CC2)c2ccccc21,geom_drugs,True,batch2,-5.25947904586792,0.2789490520954132,1.729695439338684,1.0337363481521606,2.277886390686035,0.9558136463165284,1.0,1.0,0.7727272510528564,0.0,2.375972509384156,0.0,0.0376644656062126,1.3748842477798462,0.8262500166893005,0.0866155102849006,0.9067894220352172,0.0,0.0,7.0,26.0,4.0,1.0,0.0,0.1187580600380897,-5.25947904586792
VCMMVQKUGBSFGG-UHFFFAOYSA-N,VCMMVQKUGBSFGG,COc1ccc2c(c1)nc(CN1CCN(CCO)CC1)n2C,geom_drugs,True,batch2,-5.974363327026367,0.2460710853338241,1.4664502143859863,2.759556770324707,2.5049173831939697,1.0445305109024048,1.0,1.0,0.6818181872367859,2.0,1.8412119150161743,0.0,0.0302090980112552,0.6381189823150635,0.9306217432022096,0.1558589935302734,1.0,0.0,0.0,8.0,25.0,4.0,2.0,0.0,0.1383205652236938,-5.974363327026367
VCMZDCZDHKEKQF-UHFFFAOYSA-N,VCMZDCZDHKEKQF,CCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3,geom_drugs,True,batch2,-4.794211864471436,0.224374771118164,3.866132020950317,4.389789581298828,1.848884105682373,1.038480281829834,1.0,0.8195165395736694,0.5909090638160706,3.0,1.8661285638809204,0.0,0.003523429390043,6.598048686981201,0.0,0.1263765394687652,0.3376670479774475,0.0,0.0,5.0,14.0,3.0,2.0,0.0,0.1500916928052902,-4.794211864471436
VCRCMBDSDSYJIU-VAWYXSNFSA-N,VCRCMBDSDSYJIU,CNc1ccccc(C(=O)/C=C/c2ccccc2OC)c1=O,geom_drugs,True,batch2,-5.488517284393311,0.2571349143981933,2.2106852531433105,3.074448823928833,1.809627890586853,0.9872974753379822,1.0,1.0,0.6818181872367859,0.0,2.1425485610961914,0.0,0.0,1.84463632106781,0.260780394077301,0.0,0.8293617963790894,1.0,0.4904720485210418,12.0,18.0,3.0,1.0,0.0,0.2025749683380127,-5.488517284393311
VCSNQDQAKBSYLT-UHFFFAOYSA-N,VCSNQDQAKBSYLT,CCOC(=O)N1CCN(c2cc3[nH]c(=S)[nH]c3cc2F)CC1,geom_drugs,True,batch2,-7.488752841949463,0.2654145658016205,0.5029200315475464,1.250485062599182,3.042151689529419,0.9821648597717284,1.0,1.0,0.7727272510528564,1.0,1.7985951900482178,0.0,0.0391670539975166,3.95499849319458,0.6819812655448914,0.045165866613388,0.2266025245189666,0.0,0.0,4.0,21.0,5.0,5.0,0.0605555549263954,0.1462098211050033,-7.488752841949463
VCUCNQUBAZWSOP-UHFFFAOYSA-N,VCUCNQUBAZWSOP,CC1(C)CC(=O)C2=C(C1)OC(c1ccncc1)C(C#N)=C2N,geom_drugs,True,batch2,-6.003975868225098,0.2495761662721634,3.604804515838623,4.614327907562256,2.391714572906494,0.969806432723999,1.0,1.0,0.6363636255264282,1.0,1.969378113746643,0.0,0.0,3.1598052978515625,0.4953067600727081,0.0,1.0,0.0,0.0,6.0,22.0,3.0,2.0,0.2899999916553497,0.3635106086730957,-6.003975868225098
VCXFJACILFTMAK-UHFFFAOYSA-N,VCXFJACILFTMAK,CCN(CC)S(=O)(=O)c1ccc(NCc2ccccc2)nc1,geom_drugs,True,batch2,-4.967442512512207,0.2421009242534637,3.8270883560180655,5.203495979309082,2.3220291137695312,1.052788496017456,1.0,0.94516521692276,0.5454545617103577,1.0,2.059525728225708,0.0,0.0,7.511430263519287,0.1784121245145797,0.0,0.5581287145614624,0.0,0.0,7.0,18.0,2.0,1.0,0.0153333330526947,0.1946531385183334,-4.967442512512207
VCZSWYIFCKGTJI-JLHYYAGUSA-O,VCZSWYIFCKGTJI,CCC(C/C=C/c1ccccc1)(c1ccccc1)[NH+](C)CC1CC1,geom_drugs,True,batch2,-5.358733654022217,0.2886356115341186,3.707494974136353,4.0428466796875,1.513309359550476,1.2247169017791748,1.0,1.0,0.5416666865348816,0.0,2.1439738273620605,0.0,0.0857808291912078,3.21653699874878,0.7018479704856873,0.0857866927981376,1.0,0.0,0.0,7.0,27.0,1.0,1.0,0.0,0.1617025583982467,-5.358733654022217
VDACVOARPDKQHL-UHFFFAOYSA-N,VDACVOARPDKQHL,Cc1c(Cl)cccc1NC(=S)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch2,-5.787665843963623,0.2551263272762298,2.069856882095337,3.5134522914886475,2.573378801345825,1.0060502290725708,1.0,0.9670400023460388,0.7272727489471436,0.0,2.345821142196656,0.0,0.0,3.242972612380981,0.6578515768051147,0.0,0.3020597696304321,0.0,0.0,4.0,17.0,4.0,4.0,0.0,0.1701558381319046,-5.787665843963623
VDAPBQZURYOZHE-UHFFFAOYSA-N,VDAPBQZURYOZHE,O=C(c1cc(F)ccc1F)C1CCCN(Cc2cccc(Cl)c2)C1,geom_drugs,True,batch2,-6.564204692840576,0.3120891451835632,2.092372417449951,3.106010913848877,1.9086556434631348,1.08464515209198,1.0,1.0,0.6666666865348816,0.0,2.311934232711792,0.0,0.135571613907814,3.2941908836364746,0.5929915308952332,0.1358726471662521,1.0,0.0,0.0,2.0,27.0,2.0,1.0,0.0,0.1711771488189697,-6.564204692840576
VDCRFBBZFHHYGT-IOSLPCCCSA-N,VDCRFBBZFHHYGT,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21,geom_drugs,True,batch2,-5.839907169342041,0.254341721534729,2.66154146194458,1.933213353157044,2.0864052772521973,1.0030107498168943,1.0,0.7457547783851624,0.6666666865348816,2.0,1.7179893255233765,0.0,0.0420609973371028,2.540712356567383,0.5740651488304138,0.046889130026102,0.6324873566627502,1.0,0.987550675868988,5.0,14.0,8.0,5.0,1.0,0.2460622936487198,-5.839907169342041
VDFPBQFMBWJQQP-UHFFFAOYSA-N,VDFPBQFMBWJQQP,NC(=NCCc1ccccc1)NS(=O)(=O)c1ccccc1F,geom_drugs,True,batch2,-6.079642295837402,0.2571595907211303,2.220500946044922,3.04260516166687,2.887011766433716,0.9870967864990234,1.0,0.6967204213142395,0.6363636255264282,0.0,2.290669202804565,0.0,0.0,2.58068323135376,0.0,0.0,0.6848410964012146,0.0,0.0,3.0,13.0,5.0,2.0,0.4091666638851166,0.2308280020952224,-6.079642295837402
VDGSGEDIQNWBAS-UHFFFAOYSA-O,VDGSGEDIQNWBAS,CC1CCCC[NH+]1CC(O)COCCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch2,-5.141505718231201,0.2433762550354004,1.7414120435714722,1.9216465950012207,3.0795586109161377,1.2572616338729858,1.0,1.0,0.7083333134651184,2.0,1.9270899295806885,0.0,0.029694901779294,5.591159343719482,0.5786359310150146,0.1240129843354225,0.7338263392448425,0.0,0.0,9.0,38.0,2.0,2.0,0.0,0.2896822094917297,-5.141505718231201
VDIKGFQDVXYXEK-JXMROGBWSA-N,VDIKGFQDVXYXEK,CC(C)(C)c1ccc(/C=C/C(=O)NCCCN2CCOCC2)cc1,geom_drugs,True,batch2,-5.71694803237915,0.2318327277898788,2.312721490859986,3.412102460861206,2.4295451641082764,1.2144516706466677,1.0,1.0,0.5416666865348816,2.0,1.8036022186279297,0.0,0.0039717936888337,6.534626007080078,0.2221268862485885,0.1280342638492584,1.0,0.0,0.0,10.0,24.0,1.0,2.0,0.0,0.1280219405889511,-5.71694803237915
VDIPNGWREPJZLR-UHFFFAOYSA-N,VDIPNGWREPJZLR,CCOC(=O)C(NC(C)=O)(Nc1ccc(F)cc1)C(F)(F)F,geom_drugs,True,batch2,-3.566997528076172,0.2422331869602203,4.005409717559815,4.891335487365723,1.8244224786758425,0.9342508912086488,0.9631778001785278,0.6764821410179138,0.5454545617103577,2.0,1.7450326681137085,0.0,0.0105245877057313,3.786592960357666,0.2920117676258087,0.0229400470852851,0.5043233633041382,0.0,0.0,3.0,13.0,4.0,2.0,0.0990666672587394,1.0,-3.566997528076172
VDJVLUGHIDJMNX-UHFFFAOYSA-N,VDJVLUGHIDJMNX,S=C(NN=C1CCN(Cc2ccccc2)CC1)NC1CCCCC1,geom_drugs,True,batch2,-5.763595581054688,0.2400709837675094,3.395537137985229,3.8605122566223145,3.349435567855835,1.197878122329712,1.0,1.0,0.5833333134651184,1.0,1.8743385076522827,0.0,0.0,5.441910266876221,0.0,0.0,0.6583324074745178,0.0,0.0,4.0,27.0,2.0,1.0,0.0,0.1451460719108581,-5.763595581054688
VDQDRUBDXFZTST-UHFFFAOYSA-N,VDQDRUBDXFZTST,CCc1ccc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)s1,geom_drugs,True,batch2,-5.083193302154541,0.2105664908885955,2.8280158042907715,3.6301891803741455,3.166677236557007,1.1138064861297607,1.0,0.6201061010360718,0.5833333134651184,4.0,1.9142265319824217,0.0,0.0,6.799118518829346,0.1198667809367179,0.0,0.737828254699707,1.0,0.9577878713607788,5.0,11.0,5.0,1.0,0.6347619295120239,0.3218954801559448,-5.083193302154541
VDQZNMSPMKZKLB-DZGCQCFKSA-N,VDQZNMSPMKZKLB,N#CC1=C(N)S[C@@H](C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1,geom_drugs,True,batch2,-5.239128589630127,0.249698668718338,3.293391704559326,2.246034622192383,2.074042797088623,0.9690322875976562,1.0,0.918005645275116,0.5909090638160706,1.0,2.0011231899261475,0.0,0.0,2.00755262374878,0.5495015382766724,0.0,0.651950478553772,0.0,0.0,5.0,15.0,1.0,1.0,0.0382222235202789,0.1590970456600189,-5.239128589630127
VDSUOWSPZRTSKD-UHFFFAOYSA-N,VDSUOWSPZRTSKD,CC1CCN(c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1,geom_drugs,True,batch2,-6.077225208282471,0.241932675242424,4.279412746429443,5.13319206237793,2.2264440059661865,1.0569175481796265,1.0,0.9751774072647096,0.5416666865348816,1.0,1.8715516328811648,0.0,0.0,9.665078163146973,0.0843412801623344,0.0,0.5196536779403687,0.0,0.0,7.0,21.0,4.0,2.0,0.3089999854564667,0.1252409964799881,-6.077225208282471
VDTFIZDJAUZULF-UHFFFAOYSA-N,VDTFIZDJAUZULF,CCNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12,geom_drugs,True,batch2,-5.597561359405518,0.2596911787986755,2.826185941696167,4.047280311584473,2.19367790222168,1.1109963655471802,1.0,1.0,0.625,1.0,1.910011410713196,0.0,0.0424161069095134,3.9366378784179688,0.3594929575920105,0.0485787913203239,0.7166985869407654,0.0,0.0,12.0,24.0,4.0,2.0,0.151199996471405,0.1840810179710388,-5.597561359405518
VDTSRZJXKJSTGC-UHFFFAOYSA-N,VDTSRZJXKJSTGC,Nc1nc(CSc2ccc(Cl)cc2)nc(N2CCCCC2)n1,geom_drugs,True,batch2,-6.081601619720459,0.2428315877914428,3.645117998123169,2.315183401107788,1.1032639741897583,1.0377061367034912,1.0,0.8495286703109741,0.5454545617103577,1.0,1.6975828409194946,0.0,0.0,2.086301565170288,0.4156897366046905,0.0,1.0,0.0,0.0,4.0,18.0,4.0,2.0,0.1057333350181579,0.1754952520132064,-6.081601619720459
VDWRTENYQPEKSX-UHFFFAOYSA-N,VDWRTENYQPEKSX,Cc1cc(OCC(=O)NCCN2CCOCC2)cc(C)c1Cl,geom_drugs,True,batch2,-3.898637294769287,0.2845270931720733,1.2836819887161257,2.552625894546509,2.545812129974365,1.081835150718689,1.0,0.949233889579773,0.5909090638160706,0.0,2.3007619380950928,0.0,0.074173055589199,1.6698185205459597,0.8993874192237854,0.1331884115934372,1.0,0.0,0.0,9.0,20.0,4.0,3.0,0.0,0.086356982588768,-3.898637294769287
VDYGGVFOPQAMIV-UHFFFAOYSA-N,VDYGGVFOPQAMIV,COc1ccc(CCC(C)N2CCc3ccccc3C2)cc1,geom_drugs,True,batch2,-5.470422267913818,0.2935678362846374,3.1577043533325195,2.740174531936645,0.8206598162651062,1.075211524963379,1.0,1.0,0.5909090638160706,1.0,1.8518258333206177,0.0,0.11609947681427,3.245213508605957,0.7370370030403137,0.1161588281393051,1.0,0.0,0.0,9.0,26.0,1.0,2.0,0.0,0.1239282190799713,-5.470422267913818
VDZNVYMUHYFTJS-UHFFFAOYSA-N,VDZNVYMUHYFTJS,COc1ccc(CN=C2NN=C(c3ccccc3)CS2)cc1,geom_drugs,True,batch2,-5.113402843475342,0.2450237721204757,0.9058234691619872,2.1103365421295166,3.136443614959717,1.0071684122085571,1.0,0.9192217588424684,0.6363636255264282,1.0,1.8535562753677368,0.0,0.0,2.886718273162842,0.0,0.0,0.7412123680114746,0.0,0.0,2.0,17.0,3.0,2.0,0.0,0.0683426484465599,-5.113402843475342
VEBYMIRIMXPUGJ-UHFFFAOYSA-N,VEBYMIRIMXPUGJ,CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2cccnc2)c1,geom_drugs,True,batch2,-5.852173805236816,0.2304916828870773,2.9571824073791504,4.2539591789245605,2.152259111404419,1.1199712753295898,1.0,0.7198113203048706,0.5416666865348816,2.0,1.7160327434539795,0.0,0.0,4.39210319519043,0.6208938360214233,0.0,1.0,1.0,0.8478325009346008,4.0,13.0,4.0,3.0,0.1899999976158142,0.2805732786655426,-5.852173805236816
VECVEWJXYSMHEQ-UHFFFAOYSA-N,VECVEWJXYSMHEQ,Cc1cccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)c1,geom_drugs,True,batch2,-4.85479736328125,0.2397688925266266,4.479717254638672,4.753507614135742,1.0012580156326294,0.992286741733551,0.9328991174697876,0.8714034557342529,0.4545454680919647,0.0,2.140873908996582,0.0,0.0,4.956556797027588,0.6235926151275635,0.0,1.0,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.1547176539897918,-4.85479736328125
VEFMATUQEGFNPY-UHFFFAOYSA-N,VEFMATUQEGFNPY,CC1(C)Cc2ccccc2-c2nc(CN3CCOCC3)[nH]c(=O)c21,geom_drugs,True,batch2,-4.552326202392578,0.2408647239208221,4.532900333404541,5.34744930267334,2.104156732559204,1.094939112663269,1.0,0.7757669687271118,0.4583333432674408,1.0,1.896037578582764,0.0,0.0,4.796960830688477,0.564213216304779,0.0,0.5461137294769287,0.0,0.0,6.0,17.0,4.0,2.0,0.0,0.0767330601811409,-4.552326202392578
VEFUSFPATJJQIG-XPKAQORNSA-N,VEFUSFPATJJQIG,CCC(C)[C@H]1CNC(=S)N1CCc1cccc2ccccc12,geom_drugs,True,batch2,-6.551779270172119,0.2409266531467437,0.9376896023750304,2.2378416061401367,2.964731931686402,1.091784954071045,1.0,1.0,0.9090909361839294,1.0,2.07258939743042,0.0,0.0,3.367544174194336,0.4354885816574096,0.0,0.6673429608345032,0.0,0.0,9.0,30.0,2.0,2.0,0.0,0.4716865718364715,-6.551779270172119
VEHIOLUTMROJJX-UHFFFAOYSA-N,VEHIOLUTMROJJX,S=C(NCCNC(=S)Nc1ccccc1)Nc1ccccc1,geom_drugs,True,batch2,-5.236556529998779,0.1990275830030441,4.436478614807129,5.224952220916748,3.1301074028015137,1.0576057434082031,0.9084870219230652,0.6460495591163635,0.4545454680919647,3.0,1.7798669338226318,0.0,0.0,4.47702693939209,0.1845992505550384,0.0,0.8287084698677063,0.0,0.0,3.0,12.0,2.0,1.0,0.0,0.4872698485851288,-5.236556529998779
VEJQZSQWRMMPGC-UHFFFAOYSA-N,VEJQZSQWRMMPGC,O=C(O)c1ccc(Cl)c(N2C(=O)Nc3ccccc3N2O)c1,geom_drugs,True,batch2,-5.898589134216309,0.2527530491352081,4.086756706237793,5.176578044891357,2.7654287815093994,0.9075555801391602,0.9682974219322203,0.6201061010360718,0.5454545617103577,2.0,2.0181186199188232,0.0,0.0138590298593044,4.552967548370361,0.2981944680213928,0.0438035354018211,0.7145006656646729,0.0,0.0,4.0,11.0,5.0,1.0,0.3941666781902313,0.1649623811244964,-5.898589134216309
VENVMYXONUZHIS-UHFFFAOYSA-N,VENVMYXONUZHIS,Fc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c(F)c1,geom_drugs,True,batch2,-6.185900688171387,0.2403586655855178,3.337829113006592,4.39098072052002,3.1114501953125,0.9822795987129213,1.0,0.8077909350395203,0.5833333134651184,2.0,1.879615306854248,0.0,0.0057432199828326,1.5976393222808838,0.7607969641685486,0.0109125114977359,0.7593705654144287,0.0,0.0,2.0,13.0,3.0,0.0,0.0,0.2406019121408462,-6.185900688171387
VEOMKJJXHVVBMT-UHFFFAOYSA-O,VEOMKJJXHVVBMT,COc1cc(C[NH2+]C(C)(C)CO)cc(Br)c1OCc1ccccc1,geom_drugs,True,batch2,-5.876334190368652,0.2341053485870361,3.0591278076171875,3.702345609664917,1.5571017265319824,1.1948961019515991,1.0,1.0,0.625,3.0,1.9728749990463257,0.0,0.0311744846403598,5.38553524017334,0.6276293396949768,0.1028982922434806,1.0,0.0,0.0,7.0,22.0,1.0,4.0,0.0,0.2671643495559692,-5.876334190368652
VERYOEOUKLEWHD-UHFFFAOYSA-N,VERYOEOUKLEWHD,CC(C)S(=O)(=O)c1csc(C(=O)Nc2ccc(F)cc2)c1N,geom_drugs,True,batch2,-5.546208381652832,0.2463630735874176,2.805937051773072,2.515226364135742,2.594552516937256,0.9938924908638,1.0,0.8920621871948242,0.6363636255264282,1.0,1.8549166917800903,0.0,0.0,1.815739989280701,0.5527271628379822,0.0,0.3752888143062591,0.0,0.0,0.0,14.0,2.0,2.0,0.1950666606426239,0.1975704133510589,-5.546208381652832
VETLJWGBGLRVCE-UHFFFAOYSA-N,VETLJWGBGLRVCE,CC(C)COc1cccc(C(=O)NC(=S)NCc2cccnc2)c1,geom_drugs,True,batch2,-5.096011161804199,0.2403789162635803,3.978139162063599,4.2183051109313965,2.8971056938171387,1.1311254501342771,1.0,1.0,0.5416666865348816,1.0,1.802346110343933,0.0,0.0,4.766357898712158,0.3187209665775299,0.0,0.7958440780639648,0.0,0.0,8.0,23.0,2.0,1.0,0.0216666664928197,0.1469420939683914,-5.096011161804199
VEUBSYGJFWMHDY-UHFFFAOYSA-N,VEUBSYGJFWMHDY,COc1cc(NC(=O)C(=O)NCCN(C)C)c(OC)cc1Cl,geom_drugs,True,batch2,-5.242727756500244,0.2800480127334595,1.6677849292755127,1.946524858474732,3.363933801651001,1.0474839210510254,1.0,0.94516521692276,0.7272727489471436,0.0,2.236491441726685,0.0,0.0615819506347179,2.71244215965271,0.7925084829330444,0.065352588891983,1.0,0.0,0.0,8.0,18.0,6.0,4.0,0.2842857241630554,0.2618378400802612,-5.242727756500244
VEYZXKXNLRJVCK-RGEXLXHISA-N,VEYZXKXNLRJVCK,CC1CCN(S(=O)(=O)c2ccc(N/N=C(/C#N)C(N)=O)cc2)CC1,geom_drugs,True,batch2,-4.110392093658447,0.2508845627307892,2.5375216007232666,1.2881706953048706,1.8243098258972168,1.0939067602157593,1.0,1.0,0.7083333134651184,0.0,2.2934682369232178,0.0,0.0,2.6585686206817627,0.0,0.0,0.846381664276123,0.0,0.0,4.0,24.0,4.0,1.0,0.5720833539962769,0.2082736790180206,-4.110392093658447
VEZGBFYNIUNJLK-UHFFFAOYSA-N,VEZGBFYNIUNJLK,CN(NS(=O)(=O)c1cccs1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,-4.670207977294922,0.2560287714004516,1.0752540826797483,2.6100635528564453,2.566728115081787,0.9586809873580932,1.0,0.9087122678756714,0.7727272510528564,1.0,1.973337173461914,0.0,0.0101395789533853,3.5301570892333984,0.5650858879089355,0.0104196909815073,0.5023353695869446,0.0,0.0,5.0,16.0,5.0,0.0,0.0383333340287208,0.1410963237285614,-4.670207977294922
VFAPKOPKAUCZMX-UHFFFAOYSA-N,VFAPKOPKAUCZMX,FC(F)(F)c1cccc(NC(=S)NCc2ccc(Cl)cc2)c1,geom_drugs,True,batch2,-5.132638454437256,0.258591890335083,2.328731775283813,2.488055467605591,3.1645374298095703,0.976831555366516,1.0,0.9192217588424684,0.5909090638160706,0.0,2.363081932067871,0.0,0.0001540381490485,7.349456787109375,0.3196298778057098,0.0114037571474909,0.1894899606704712,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.2185932993888855,-5.132638454437256
VFDHMSXXELYMRW-ICSRJNTNSA-N,VFDHMSXXELYMRW,CCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc21,geom_drugs,True,batch2,-5.945703983306885,0.2741574943065643,3.40873122215271,2.2744617462158203,1.6360942125320437,1.1653046607971191,1.0,1.0,0.5416666865348816,1.0,1.8228461742401123,0.0,0.0755393952131271,4.568093776702881,0.7311270236968994,0.1206114664673805,0.2356532365083694,1.0,0.5421863198280334,15.0,26.0,2.0,3.0,0.0,0.2750692963600158,-5.945703983306885
VFFZWMWTUSXDCB-ZDUSSCGKSA-N,VFFZWMWTUSXDCB,N#Cc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1,geom_drugs,True,batch2,-4.11454439163208,0.2459815889596939,3.09214448928833,4.013432502746582,3.011799097061157,1.0016916990280151,1.0,0.7716982960700989,0.5454545617103577,2.0,1.872661590576172,0.0,0.02319579385221,5.186199188232422,0.0,0.1243829354643821,1.0,0.0,0.0,1.0,15.0,4.0,1.0,0.4270476102828979,0.1575642377138137,-4.11454439163208
VFGFLUVHYXJUBY-UHFFFAOYSA-N,VFGFLUVHYXJUBY,NS(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-7.6069793701171875,0.2999926507472992,0.5940479636192322,2.102005958557129,3.3185997009277344,0.9654480218887328,1.0,1.0,0.7272727489471436,0.0,2.159226417541504,0.0,0.08824373036623,4.964715957641602,0.4526799023151397,0.1922234147787094,0.3094588816165924,0.0,0.0,9.0,22.0,5.0,1.0,0.677314817905426,0.3273981809616089,-7.6069793701171875
VFGNCQWEYISYNG-UHFFFAOYSA-N,VFGNCQWEYISYNG,CC1=CC(C)(C)n2c(O)c(N=NC(N)=S)c3c(C)ccc1c32,geom_drugs,True,batch2,-4.671969413757324,0.1813744008541107,5.625593185424805,4.660459995269775,-0.5412209630012512,1.005075216293335,0.7446287870407104,0.4206956624984741,0.409090906381607,1.0,1.5996729135513306,0.0,0.0,4.9329609870910645,0.564087450504303,0.0,1.0,1.0,0.3613921999931335,3.0,7.0,3.0,3.0,0.1589999943971634,0.1361997127532959,-4.671969413757324
VFHKSFCDPODZMG-UHFFFAOYSA-N,VFHKSFCDPODZMG,CSCCC1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2NC1=O,geom_drugs,True,batch2,-6.486880302429199,0.240380197763443,2.547013759613037,2.3429458141326904,2.4641530513763428,1.1309820413589478,1.0,0.9970521926879884,0.625,1.0,1.943712949752808,0.0,0.0,5.861415863037109,0.3989186286926269,0.0,0.0642896294593811,0.0,0.0,4.0,20.0,4.0,2.0,0.2641904652118683,0.17559614777565,-6.486880302429199
VFIHOQZGGIWIMD-UHFFFAOYSA-N,VFIHOQZGGIWIMD,Nc1ccccc1SCC(=O)Nc1ccc2c(c1)OCCO2,geom_drugs,True,batch2,-5.3009033203125,0.2478273957967758,2.374840021133423,1.3548953533172607,2.3230581283569336,0.9818781614303588,1.0,0.9929835200309752,0.6818181872367859,1.0,1.8960834741592407,0.0,0.0,2.196131706237793,0.3627299070358276,0.0,0.7208245992660522,0.0,0.0,7.0,18.0,3.0,4.0,0.1358000040054321,0.1513681858778,-5.3009033203125
VFIRJYJMECEAGF-UHFFFAOYSA-N,VFIRJYJMECEAGF,Cc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccco2)cc1,geom_drugs,True,batch2,-4.634267807006836,0.2509667873382568,3.1401138305664062,2.5621120929718018,2.1917169094085693,0.961462378501892,1.0,0.7157426476478577,0.6363636255264282,1.0,1.8336139917373653,0.0,0.0,2.618941068649292,0.7117567658424377,0.0,0.6413097977638245,0.0,0.0,6.0,11.0,4.0,4.0,0.123599998652935,0.4053768515586853,-4.634267807006836
VFNQRWQAJRFKIH-UHFFFAOYSA-N,VFNQRWQAJRFKIH,Cc1c(O)ccc(C(=O)CN2CCN(c3ccccc3)CC2)c1O,geom_drugs,True,batch2,-5.956437587738037,0.2408851236104965,0.2218073904514312,1.5831259489059448,3.205533981323242,1.093878149986267,1.0,1.0,0.6666666865348816,1.0,1.804016351699829,0.0,0.0,3.64361834526062,0.5068234801292419,0.0,0.2870783805847168,0.0,0.0,5.0,24.0,4.0,1.0,0.0534666664898395,0.2009313851594925,-5.956437587738037
VFOLNMXCWZJXGM-UHFFFAOYSA-N,VFOLNMXCWZJXGM,CC(=O)Nc1ccc(CN2CCN(CC(C)C)C(CCO)C2)cc1,geom_drugs,True,batch2,-6.183687686920166,0.2774400413036346,3.134230613708496,4.116418361663818,3.017981767654419,1.215770602226257,1.0,1.0,0.5833333134651184,2.0,1.8298662900924685,0.0,0.1053249388933181,4.2448601722717285,0.0,0.138377234339714,0.5073211789131165,1.0,0.4187580347061157,7.0,21.0,3.0,3.0,0.0,0.1040670424699783,-6.183687686920166
VFQCUBOUTDETBK-UHFFFAOYSA-N,VFQCUBOUTDETBK,S=C(Nc1ccccc1Cl)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-5.175431251525879,0.2892980277538299,4.0911173820495605,4.17169713973999,3.178061246871948,1.1670538187026978,1.0,1.0,0.5,1.0,2.034738540649414,0.0,0.1092007607221603,2.3905375003814697,0.3167746365070343,0.1286371052265167,0.5243470668792725,0.0,0.0,9.0,25.0,1.0,2.0,0.0,0.0854943022131919,-5.175431251525879
VFXNRJRZZILSMA-UHFFFAOYSA-N,VFXNRJRZZILSMA,O=C(CN1CC=C(c2ccccc2)CC1)Nc1cc(Cl)ccc1Cl,geom_drugs,True,batch2,-5.950004577636719,0.29007688164711,3.961484432220459,2.612407684326172,0.2411055266857147,1.1218351125717163,1.0,1.0,0.5416666865348816,1.0,1.81729257106781,0.0,0.1102354303002357,2.956902265548706,0.7021386623382568,0.1118761599063873,1.0,1.0,0.7966147661209106,11.0,23.0,1.0,2.0,0.0,0.1247076913714408,-5.950004577636719
VGAPEDPZBUERRC-UHFFFAOYSA-N,VGAPEDPZBUERRC,FC(F)(F)c1cnc(Nc2ccc(N3CCOCC3)cc2)c(Cl)c1,geom_drugs,True,batch2,-5.706149578094482,0.2540106177330017,1.2651749849319458,0.8177257776260376,2.5928213596343994,1.0358422994613647,1.0,1.0,0.7083333134651184,0.0,2.2083423137664795,0.0,0.0023882130626589,5.684042453765869,0.844692051410675,0.0111692231148481,0.4394468367099762,1.0,0.4244024455547333,6.0,23.0,3.0,2.0,0.0,0.1437648385763168,-5.706149578094482
VGDNTYWCSGTKDA-UHFFFAOYSA-N,VGDNTYWCSGTKDA,Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,geom_drugs,True,batch2,-4.730752944946289,0.2383115440607071,4.439123153686523,4.978845119476318,1.4784964323043823,1.0638853311538696,0.946542739868164,0.5722878575325012,0.4583333432674408,0.0,2.152638912200928,0.0,0.0,6.543602466583252,0.5231822729110718,0.0,1.0,1.0,0.3627350926399231,3.0,11.0,4.0,1.0,0.2822222113609314,0.166406363248825,-4.730752944946289
VGENLWPZZMPKNW-UHFFFAOYSA-N,VGENLWPZZMPKNW,Cc1ccc2c(CN3CC(C)CC(C)C3)cc(=O)oc2c1C,geom_drugs,True,batch2,-5.144489765167236,0.2551454901695251,4.149446487426758,4.549781799316406,1.1122229099273682,1.065347671508789,1.0,1.0,0.5909090638160706,0.0,2.155708312988281,0.0,0.0078210616484284,5.692329406738281,0.1990847885608673,0.0739133954048156,0.3243049681186676,0.0,0.0,6.0,21.0,1.0,2.0,0.0,0.1505778133869171,-5.144489765167236
VGEWHDGUJPVHPM-UHFFFAOYSA-N,VGEWHDGUJPVHPM,CCN1CCN(CC(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch2,-4.643085479736328,0.2253753095865249,4.388349533081055,4.7991156578063965,1.491609811782837,1.090121865272522,0.8973469734191895,0.8973469734191895,0.409090906381607,0.0,2.215928077697754,0.0,0.0001726119371596,8.07747745513916,0.2084552347660064,0.1321430951356887,0.5345391035079956,0.0,0.0,4.0,18.0,0.0,0.0,0.0,0.2029572427272796,-4.643085479736328
VGGGPCQERPFHOB-RDBSUJKOSA-N,VGGGPCQERPFHOB,CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,geom_drugs,True,batch2,-4.78685474395752,0.2545408010482788,3.008917570114136,3.3737056255340576,1.619054913520813,1.0706523656845093,1.0,1.0,0.7272727489471436,1.0,1.782602310180664,0.0,0.0290770176798105,5.199447154998779,0.2070328295230865,0.1579916626214981,1.0,0.0,0.0,11.0,21.0,6.0,3.0,0.8774999976158142,0.1426535695791244,-4.78685474395752
VGJFCXCNPKHFHX-UHFFFAOYSA-N,VGJFCXCNPKHFHX,Cc1cc(C)nc(N2CCCC(C(=O)NC3CCCC3)C2)n1,geom_drugs,True,batch2,-5.160058975219727,0.2515963613986969,1.3019312620162964,2.5255842208862305,3.2420859336853027,1.0662366151809692,1.0,1.0,0.7727272510528564,0.0,2.3504393100738525,0.0,0.0,4.744315147399902,0.1824464201927185,0.0,0.584054708480835,1.0,0.2719100415706634,12.0,27.0,5.0,2.0,0.0,0.3561517596244812,-5.160058975219727
VGLGVJVUHYTIIU-UHFFFAOYSA-N,VGLGVJVUHYTIIU,C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,geom_drugs,True,batch2,-4.098365306854248,0.2265572994947433,3.996183156967163,3.259040117263794,1.6754522323608398,1.0371326208114624,0.8947758674621582,0.58201664686203,0.5,0.0,2.117969274520874,0.0,0.0,4.733225345611572,0.7103609442710876,0.0,0.4219568967819214,0.0,0.0,3.0,9.0,3.0,1.0,0.4168571531772613,0.124165154993534,-4.098365306854248
VGLKWFIRMLZXIE-UHFFFAOYSA-N,VGLKWFIRMLZXIE,O=C(C1=NNCC1c1ccccc1)C1OC1c1ccccc1,geom_drugs,True,batch2,-5.885971546173096,0.26002237200737,2.07358193397522,1.5585405826568604,2.9604954719543457,0.967025101184845,1.0,1.0,0.7272727489471436,0.0,2.2882673740386963,0.0,0.0,1.04831063747406,0.8373480439186096,0.0,1.0,0.0,0.0,7.0,21.0,4.0,2.0,0.0,0.2110739201307296,-5.885971546173096
VGOYOZSCGMVEJZ-CPNJWEJPSA-N,VGOYOZSCGMVEJZ,Clc1cccc(N/N=C/c2ccc(N3CCOCC3)cc2)c1,geom_drugs,True,batch2,-5.632927894592285,0.2441645413637161,0.5353094935417175,1.862372875213623,3.097131490707397,1.0174050331115725,1.0,0.8454599976539612,0.5454545617103577,1.0,1.943535208702088,0.0,0.0,2.2968218326568604,0.9235019683837892,0.0,0.9121798276901244,1.0,0.9929107427597046,6.0,16.0,3.0,0.0,0.0,0.1618279218673706,-5.632927894592285
VGPNSVINCKOLHJ-XDJHFCHBSA-N,VGPNSVINCKOLHJ,C/C(=N\N1CCN(c2ccccc2)CC1)c1ccccc1O,geom_drugs,True,batch2,-6.89002799987793,0.2442720681428909,1.5153223276138306,3.166412830352783,2.5756478309631348,1.016028642654419,1.0,1.0,0.7272727489471436,1.0,2.014102935791016,0.0,0.0,3.680918693542481,0.7231941223144531,0.0,1.0,0.0,0.0,5.0,26.0,3.0,2.0,0.0,0.2065896540880203,-6.89002799987793
VGQZZRCUZATXDA-UHFFFAOYSA-N,VGQZZRCUZATXDA,COC(=O)c1ccc2c(=O)sc(N3CCC(C(N)=O)CC3)nc2c1,geom_drugs,True,batch2,-5.736170768737793,0.251910001039505,3.8057336807250977,4.755575180053711,2.5186359882354736,1.0575770139694214,1.0,0.8235852122306824,0.5416666865348816,0.0,2.142503499984741,0.0,6.821534498158144e-06,8.910662651062012,0.0,0.0473892129957675,0.1264966875314712,0.0,0.0,5.0,17.0,4.0,1.0,0.4056190550327301,0.1767897009849548,-5.736170768737793
VGTIINWTLUZBIH-UHFFFAOYSA-N,VGTIINWTLUZBIH,O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,geom_drugs,True,batch2,-5.982077121734619,0.25116628408432,2.9305498600006104,3.82531476020813,3.2268075942993164,1.0811469554901123,1.0,1.0,0.625,0.0,2.4274513721466064,0.0,0.0,8.94887924194336,0.0,0.0,0.3793856799602508,0.0,0.0,3.0,22.0,3.0,3.0,0.0137499999254941,0.1760120689868927,-5.982077121734619
VGUDKOUNGKYIKS-UHFFFAOYSA-N,VGUDKOUNGKYIKS,COc1ccc(NC(=O)CN2CCN(S(=O)(=O)N(C)C)CC2)cc1,geom_drugs,True,batch2,-5.158400535583496,0.2502832412719726,3.9052822589874254,4.840298652648926,3.3448326587677,1.143311858177185,1.0,0.9314277768135072,0.5416666865348816,0.0,2.11466383934021,0.0,0.0,1.519060134887695,0.5012804865837097,0.0,0.974129855632782,0.0,0.0,4.0,23.0,5.0,0.0,0.231145828962326,0.0897860899567604,-5.158400535583496
VGVYFKHXNMROQR-UHFFFAOYSA-N,VGVYFKHXNMROQR,Cc1cc(NC(=O)CN2CCCC2c2nc3ccccc3s2)no1,geom_drugs,True,batch2,-5.288228511810303,0.2364063858985901,4.614622592926025,5.491456031799316,2.9559690952301025,1.0717706680297852,0.9685714244842528,0.8195165395736694,0.4583333432674408,1.0,1.884170293807984,0.0,0.0063135428354144,6.3619818687438965,0.0,0.1537574976682663,0.3953232169151306,0.0,0.0,4.0,15.0,1.0,0.0,0.0312777794897556,0.2323392033576965,-5.288228511810303
VHCUIMYQMABKLH-UDWIEESQSA-N,VHCUIMYQMABKLH,CC1(C)Cc2ccccc2C(N/N=C/c2ccc(Cl)cc2)=N1,geom_drugs,True,batch2,-5.516358852386475,0.2696382701396942,3.044388771057129,3.962390184402466,1.8040364980697632,1.0239139795303345,1.0,0.8073705434799194,0.5454545617103577,0.0,2.2288622856140137,0.0,0.0354463942348957,4.450204849243164,0.2827351987361908,0.1047861501574516,0.91777503490448,0.0,0.0,6.0,14.0,3.0,0.0,0.0,0.1694095283746719,-5.516358852386475
VHDNFTHAKLJHAT-UHFFFAOYSA-N,VHDNFTHAKLJHAT,COc1ccc(NC2CC(=O)N(c3ccccc3)C2=O)cc1,geom_drugs,True,batch2,-7.080891132354736,0.2621147632598877,2.216613292694092,3.523024082183838,2.5568439960479736,0.9552114605903624,1.0,1.0,0.7272727489471436,0.0,2.279210329055786,0.0,0.0,2.11255407333374,0.0763541832566261,0.0,0.7860193848609924,0.0,0.0,5.0,21.0,4.0,1.0,0.0,0.2658940255641937,-7.080891132354736
VHGCUOSRWYIWGP-UHFFFAOYSA-N,VHGCUOSRWYIWGP,Cc1cccc(C)c1NC(=O)CN1CCc2ccccc2C1,geom_drugs,True,batch2,-5.6730637550354,0.2530978918075561,2.650909900665283,3.4845011234283447,2.061528205871582,1.033060908317566,1.0,1.0,0.6818181872367859,0.0,2.1771185398101807,0.0,0.0,3.63426685333252,0.2913694381713867,0.0,0.8242217898368835,0.0,0.0,7.0,24.0,3.0,1.0,0.0,0.1456936746835708,-5.6730637550354
VHIAJPSLGCKNJI-UHFFFAOYSA-N,VHIAJPSLGCKNJI,CCN1CCCC1CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch2,-5.930652618408203,0.2943025231361389,1.7728173732757568,2.785858631134033,1.9542040824890137,1.182767033576965,1.0,0.94516521692276,0.6666666865348816,1.0,1.8538801670074463,0.0,0.1204377263784408,3.986983060836792,0.6389287114143372,0.1406069546937942,1.0,0.0,0.0,8.0,18.0,5.0,2.0,0.135000005364418,0.6649959087371826,-5.930652618408203
VHINCSGEHSBNOQ-UHFFFAOYSA-N,VHINCSGEHSBNOQ,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(C)CC1,geom_drugs,True,batch2,-4.197001934051514,0.2871804535388946,1.9800491333007808,0.8345027565956116,2.0902175903320312,1.1603727340698242,1.0,0.9014156460762024,0.625,0.0,2.235466957092285,0.0,0.082208976149559,4.666262626647949,0.4016955494880676,0.1407163441181183,0.7910179495811462,0.0,0.0,8.0,19.0,6.0,2.0,0.1451428532600402,0.1633457094430923,-4.197001934051514
VHJDJCJKLGAUNP-UHFFFAOYSA-N,VHJDJCJKLGAUNP,CC(C)N1CCN(Cc2ccc3nsnc3c2)CC1CCO,geom_drugs,True,batch2,-6.293189525604248,0.2642799615859985,3.0286965370178223,4.174922943115234,2.409062623977661,1.0840142965316772,1.0,0.8714034557342529,0.5909090638160706,1.0,1.897125482559204,0.0,0.0515183173120021,4.131626605987549,0.2646724879741668,0.1280046552419662,1.0,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.1230291277170181,-6.293189525604248
VHJOKZTUPQOVID-UHFFFAOYSA-N,VHJOKZTUPQOVID,O=C(NCC(c1cccs1)N1CCOCC1)c1cccnc1,geom_drugs,True,batch2,-4.330052852630615,0.2435405999422073,4.630416393280029,4.161746501922607,0.4338317215442657,1.0260645151138306,1.0,0.8495286703109741,0.5,1.0,2.044543027877808,0.0,0.0,5.874890804290772,0.3901922106742859,0.0,0.5505126714706421,0.0,0.0,9.0,18.0,3.0,2.0,0.0,0.1906616538763046,-4.330052852630615
VHKOATVHXIHUHT-UHFFFAOYSA-O,VHKOATVHXIHUHT,CCN1CCCC1C[NH2+]S(=O)(=O)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch2,-4.864162921905518,0.24566151201725,3.8478362560272217,4.9102983474731445,1.945229768753052,1.0151110887527466,1.0,1.0,0.5,1.0,1.8274822235107424,0.0,0.0029253822285681,6.323326110839844,0.0,0.0670449659228324,0.9961887001991272,0.0,0.0,9.0,23.0,2.0,1.0,0.0,0.4320914149284363,-4.864162921905518
VHLNRIMAGMGRGX-XNTDXEJSSA-N,VHLNRIMAGMGRGX,COc1ccc(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)cc1,geom_drugs,True,batch2,-4.948614120483398,0.2542046010494232,0.5834721326828003,1.7720496654510498,3.4241538047790527,1.0168888568878174,1.0,1.0,0.7272727489471436,0.0,2.271899938583374,0.0,0.0,3.5401456356048584,0.0,0.0,0.0960231870412826,0.0,0.0,7.0,20.0,4.0,1.0,0.2673333287239074,0.1593668907880783,-4.948614120483398
VHOUCVFJMJKOGP-UHFFFAOYSA-N,VHOUCVFJMJKOGP,c1ccc2c(c1)nc(NCCN1CCOCC1)c1nncn12,geom_drugs,True,batch2,-4.49485445022583,0.2770520448684692,4.735467910766602,4.382974147796631,0.8720799684524536,0.9638709425926208,1.0,0.8276538848876953,0.4545454680919647,1.0,1.9399343729019165,0.0,0.0588952377438545,2.6524720191955566,0.0,0.1269577145576477,1.0,0.0,0.0,9.0,19.0,3.0,3.0,0.0541428588330745,0.1751763820648193,-4.49485445022583
VHROBQTXHXDELU-CAPFRKAQSA-N,VHROBQTXHXDELU,CC(C)(C)N/N=C1\CC(c2ccccc2)Oc2ccccc21,geom_drugs,True,batch2,-5.152040958404541,0.2428363263607025,4.209625244140625,4.339676380157471,0.873519778251648,1.0376200675964355,1.0,0.94516521692276,0.5,1.0,2.079298496246338,0.0,0.0,5.469351768493652,0.4398634135723114,0.0,1.0,0.0,0.0,4.0,18.0,1.0,2.0,0.0,0.1439734995365142,-5.152040958404541
VHSRKAKCXUMQQR-XBXARRHUSA-N,VHSRKAKCXUMQQR,O=C(OCc1ccccc1)N1CCCC1/C=C/CN1CCOCC1,geom_drugs,True,batch2,-4.84498929977417,0.2761106193065643,1.0375384092330933,2.278296709060669,2.720488309860229,1.1475841999053955,1.0,1.0,0.7083333134651184,1.0,1.7932356595993042,0.0,0.0796783119440078,2.712193965911865,0.6651288270950317,0.084562100470066,1.0,0.0,0.0,11.0,26.0,4.0,4.0,0.0,0.1717875450849533,-4.84498929977417
VHWBCWSGVRHVST-UHFFFAOYSA-N,VHWBCWSGVRHVST,CC(C)N1CCN(Cc2cccc3nonc23)CC1CCO,geom_drugs,True,batch2,-6.073180198669434,0.2847982943058014,2.7822587490081787,2.491821050643921,2.420060157775879,1.050093173980713,1.0,0.9970521926879884,0.6363636255264282,1.0,1.7994199991226196,0.0,0.0946236178278923,2.577315330505371,0.3994060754776001,0.1042551398277282,0.5677292346954346,0.0,0.0,8.0,19.0,4.0,2.0,0.0625555589795112,0.1463966965675354,-6.073180198669434
VHWMYOVHNKVDMK-UHFFFAOYSA-N,VHWMYOVHNKVDMK,O=[N+]([O-])c1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1,geom_drugs,True,batch2,-5.300917148590088,0.2548013627529144,2.1148698329925537,2.01470947265625,2.358976364135742,1.0096631050109863,1.0,1.0,0.6818181872367859,0.0,2.216917991638184,0.0,0.0,6.132273197174072,0.4928761124610901,0.0,0.0519289374351501,1.0,0.4404788613319397,5.0,21.0,2.0,2.0,0.0480000004172325,0.3993743062019348,-5.300917148590088
VHYOTELTDDKRNU-UHFFFAOYSA-N,VHYOTELTDDKRNU,CC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O,geom_drugs,True,batch2,-6.26234245300293,0.2162850648164749,4.203155517578125,4.816228866577148,1.63593852519989,0.9327598810195924,0.8768365383148193,0.6460495591163635,0.4545454680919647,2.0,1.7923853397369385,0.0,0.0,4.890577793121338,0.0,0.0,0.020318666473031,0.0,0.0,7.0,12.0,3.0,1.0,0.1805833280086517,0.1807901412248611,-6.26234245300293
VHZCEHVYTHWFHP-UHFFFAOYSA-O,VHZCEHVYTHWFHP,CCN1CCCC1C[NH2+]CC(=O)Nc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch2,-5.149042129516602,0.2601187825202942,1.4744174480438232,2.3529555797576904,2.989211320877075,1.0992687940597534,1.0,1.0,0.625,1.0,2.099581956863404,0.0,0.042962122708559,4.162478923797607,0.3995555937290191,0.0541582517325878,1.0,2.0,1.3498772382736206,10.0,20.0,4.0,3.0,0.0,0.1548669934272766,-5.149042129516602
VIBBQEJTCMABRT-UHFFFAOYSA-N,VIBBQEJTCMABRT,Nc1nnc(CCCCCCCCCCc2nnc(N)s2)s1,geom_drugs,True,batch2,-4.636938571929932,0.2204715460538864,4.070154190063477,4.589548110961914,1.7344220876693726,1.1217777729034424,1.0,0.7498234510421753,0.5,3.0,1.7890729904174805,0.0,0.0,8.06375503540039,0.0,0.0,0.4311814904212951,1.0,0.3677447140216827,7.0,16.0,3.0,1.0,0.3633333444595337,0.302489697933197,-4.636938571929932
VIBQRHWTFZQAMS-UHFFFAOYSA-N,VIBQRHWTFZQAMS,CC1CC(=O)C2=C(C1)Nc1ccccc1SC2c1ccc(F)cc1,geom_drugs,True,batch2,-5.127779006958008,0.2413661628961563,4.482333183288574,3.782705068588257,1.4817887544631958,1.073691725730896,1.0,0.8454599976539612,0.5,1.0,2.0805768966674805,0.0,0.0,2.976907730102539,0.6270291805267334,0.0,0.4178768098354339,1.0,0.3601219058036804,5.0,15.0,2.0,2.0,0.0,0.2336884588003158,-5.127779006958008
VICRVDADXVVGGM-UHFFFAOYSA-N,VICRVDADXVVGGM,COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1OC,geom_drugs,True,batch2,-5.441361904144287,0.2459864914417266,4.485217094421387,5.154220104217529,3.300046920776367,0.9973620176315308,1.0,0.8973469734191895,0.5,1.0,1.8860150575637813,0.0,0.0,5.801244258880615,0.1002412885427475,0.0,0.4572493433952331,0.0,0.0,7.0,18.0,2.0,2.0,0.070722222328186,0.1525847911834716,-5.441361904144287
VIFIBVRSQMUVCC-UHFFFAOYSA-N,VIFIBVRSQMUVCC,Cc1cccc(NC(=S)N2CCCCC2c2cccnc2)c1C,geom_drugs,True,batch2,-5.00940465927124,0.2405856996774673,4.469445705413818,5.566152095794678,2.065934896469116,1.1123440265655518,1.0,0.8973469734191895,0.47826087474823,1.0,2.088294744491577,0.0,0.0,5.100367069244385,0.2005971819162368,0.0,0.8889540433883667,0.0,0.0,8.0,18.0,1.0,0.0,0.0,0.1407428234815597,-5.00940465927124
VIFJBLPRTVOLPG-UHFFFAOYSA-N,VIFJBLPRTVOLPG,Cc1ccccc1C(=O)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch2,-5.404926776885986,0.2763929367065429,1.3190101385116575,1.053179144859314,3.031892776489258,1.068559169769287,1.0,0.9711086750030518,0.5652173757553101,0.0,2.2773053646087646,0.0,0.0552705638110637,4.240080833435059,0.0,0.1448689699172973,1.0,0.0,0.0,8.0,19.0,3.0,1.0,0.0,0.1037384271621704,-5.404926776885986
VIJJZUBOJRDZFH-BUHFOSPRSA-N,VIJJZUBOJRDZFH,CCCN=C(N)/C(C(=O)OCC)=C(\O)c1ccc(OC)cc1,geom_drugs,True,batch2,-4.118907928466797,0.216770514845848,4.108279228210449,4.550301551818848,1.7772128582000732,1.046107530593872,0.9013687372207642,0.8454599976539612,0.4545454680919647,2.0,1.9417132139205933,0.0,0.020061045885086,5.052873134613037,0.510243833065033,0.0473262220621109,0.8105470538139343,0.0,0.0,5.0,16.0,1.0,2.0,0.0948333367705345,0.6153311133384705,-4.118907928466797
VIJNCAIKACQDKA-UHFFFAOYSA-N,VIJNCAIKACQDKA,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C)CC2)cc1C,geom_drugs,True,batch2,-3.997729778289795,0.2938552796840668,2.223743200302124,3.0857865810394287,2.180088520050049,1.160946249961853,1.0,0.9014156460762024,0.625,1.0,2.063939332962036,0.0,0.1192700266838073,4.018427848815918,0.5839602947235107,0.1410121470689773,0.3979042768478393,0.0,0.0,16.0,20.0,6.0,3.0,0.1451428532600402,0.2717955410480499,-3.997729778289795
VIKGGMVBPDFZFM-UHFFFAOYSA-N,VIKGGMVBPDFZFM,N#Cc1nc(-c2ccc(F)cc2)oc1NCCN1CCOCC1,geom_drugs,True,batch2,-5.610400199890137,0.264382541179657,2.844576120376587,2.159366607666016,1.4722785949707031,1.0055627822875977,1.0,0.8920621871948242,0.6086956262588501,2.0,1.7513200044631958,0.0,0.064913235604763,4.815032958984375,0.6263095736503601,0.1246032118797302,0.0847103670239448,1.0,0.756033718585968,6.0,14.0,3.0,2.0,0.1193333342671394,0.1728594750165939,-5.610400199890137
VIMSLVLTVNXVKT-UHFFFAOYSA-O,VIMSLVLTVNXVKT,Cc1c(C)n(CC(O)C[NH+](CCO)CCO)c2ccccc12,geom_drugs,True,batch2,-4.606896877288818,0.2479989826679229,3.735473394393921,4.678451061248779,1.828309416770935,1.0943368673324585,1.0,0.8535974025726318,0.5454545617103577,2.0,1.8033292293548584,0.0,0.0380505062639713,1.8980355262756348,0.1890173852443695,0.1162612065672874,1.0,0.0,0.0,9.0,20.0,5.0,4.0,0.1676666736602783,0.189336895942688,-4.606896877288818
VINUZXKUBJHUJA-UHFFFAOYSA-N,VINUZXKUBJHUJA,CC(=O)Nc1cccc(NC(=S)Nc2ccc(F)cc2F)c1,geom_drugs,True,batch2,-6.174960136413574,0.2519348859786987,1.640159249305725,2.780823469161988,2.8122754096984863,0.956157684326172,1.0,0.918005645275116,0.6363636255264282,1.0,2.0616295337677,0.0,0.0,7.126864433288574,0.3193175494670868,0.0,0.537616491317749,0.0,0.0,3.0,16.0,2.0,2.0,0.0,0.1752432435750961,-6.174960136413574
VIOWGXQWUQYGJD-JYRVWZFOSA-N,VIOWGXQWUQYGJD,N#CC1=C(N)OC2=C(CCC/C2=C/c2ccoc2)C1c1ccoc1,geom_drugs,True,batch2,-4.529675483703613,0.1580504029989242,5.491408348083496,5.815371990203857,0.8094173669815063,1.0265233516693115,0.6581617593765259,0.5463443398475647,0.3333333432674408,1.0,1.9150458574295044,0.0,0.0,5.434615135192871,0.5038082599639893,0.0,0.7395509481430054,1.0,0.5531052350997925,4.0,10.0,2.0,3.0,0.1687999963760376,0.2051142007112503,-4.529675483703613
VIPNUKLTFNHAAU-UHFFFAOYSA-N,VIPNUKLTFNHAAU,Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n[nH]1,geom_drugs,True,batch2,-6.413488388061523,0.245965301990509,3.02219820022583,4.012547969818115,2.9071812629699707,0.9975627064704896,1.0,0.9751774072647096,0.6086956262588501,1.0,2.032356739044189,0.0,0.0,2.9559850692749023,0.0,0.0,0.5517584681510925,0.0,0.0,7.0,21.0,5.0,1.0,0.3684374988079071,0.1078264936804771,-6.413488388061523
VIPTULKXKKYOOJ-UHFFFAOYSA-N,VIPTULKXKKYOOJ,COc1c(F)c(F)c(C(=O)O)c(Nc2cccc(C)c2)c1F,geom_drugs,True,batch2,-4.280086994171143,0.2723694145679474,4.52766227722168,3.523343324661255,0.6671950221061707,0.901648759841919,0.9835699796676636,0.8961308598518372,0.5,0.0,2.419917821884156,0.0,0.0,6.635141372680664,0.601219892501831,0.0,0.2198435962200164,1.0,0.7471188902854919,9.0,17.0,1.0,4.0,0.0,0.1368883699178695,-4.280086994171143
VIRBVXQSNMYALE-UHFFFAOYSA-N,VIRBVXQSNMYALE,O=S(=O)(/N=C(\Nc1ccc(F)cc1)C(F)(F)F)c1ccccc1,geom_drugs,True,batch2,-5.562163829803467,0.2694451808929443,2.287595510482788,3.4162023067474365,2.7867376804351807,0.9436559081077576,1.0,0.9455856084823608,0.739130437374115,0.0,2.328989744186402,0.0,0.0109977591782808,3.7404978275299072,0.4627670347690582,0.0118310330435633,0.5733550786972046,0.0,0.0,4.0,17.0,4.0,1.0,0.0,0.2514921128749847,-5.562163829803467
VIRKIRHRRORJPU-UHFFFAOYSA-O,VIRKIRHRRORJPU,COc1cc(C[NH+]2CCN(C(=O)CC(C)C)CC2)cc(OC)c1O,geom_drugs,True,batch2,-5.873090744018555,0.2956171333789825,3.4347832202911377,4.573159217834473,2.92450213432312,1.1826809644699097,1.0,1.0,0.5416666865348816,1.0,2.071865558624268,0.0,0.1233586221933364,2.725738048553467,0.7477845549583435,0.1304939538240432,1.0,0.0,0.0,10.0,28.0,3.0,2.0,0.028666665777564,0.168776124715805,-5.873090744018555
VIRPSYUDEWLJTO-UHFFFAOYSA-N,VIRPSYUDEWLJTO,CCOC(=O)c1ccc(NC(=O)NCCN2CCCCC2)cc1,geom_drugs,True,batch2,-5.179725170135498,0.2552336752414703,1.6288572549819946,3.0874037742614746,2.8525633811950684,1.103369116783142,1.0,0.7457547783851624,0.5652173757553101,1.0,2.006753921508789,0.0,0.0322587564587593,2.995866060256958,0.0,0.0651931464672088,0.3874983787536621,0.0,0.0,1.0,14.0,5.0,3.0,0.1481944471597671,0.1419205516576767,-5.179725170135498
VISZQAJOSVWYIE-UHFFFAOYSA-N,VISZQAJOSVWYIE,Cc1ccc(C2(O)CN(c3ccccc3)C3=[N+]2CCS3)cc1,geom_drugs,True,batch2,-6.303299427032471,0.2598620951175689,3.930439949035645,3.782568454742432,0.7283650040626526,1.0149677991867063,1.0,1.0,0.6363636255264282,1.0,1.727138876914978,0.0,0.0344566442072391,4.718389511108398,0.5064599514007568,0.0613183118402957,1.0,0.0,0.0,5.0,21.0,3.0,0.0,0.0,0.1946460604667663,-6.303299427032471
VITFIQHCXHLGPB-UHFFFAOYSA-N,VITFIQHCXHLGPB,CCCn1c(C)cc(C(=O)COC(=O)c2nccnc2N)c1C,geom_drugs,True,batch2,-4.914370536804199,0.2600036561489105,1.5755572319030762,2.936973094940185,3.110963821411133,1.0502078533172607,1.0,0.9151530861854552,0.739130437374115,0.0,2.159904956817627,0.0,0.0173134803771972,1.1743817329406738,0.7374575138092041,0.0482920929789543,1.0,0.0,0.0,2.0,15.0,6.0,2.0,0.572857141494751,0.1780740469694137,-4.914370536804199
VIUAUNHCRHHYNE-JTQLQIEISA-N,VIUAUNHCRHHYNE,O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F,geom_drugs,True,batch2,-5.103256702423096,0.2419758588075637,3.9057037830352783,4.108476161956787,1.4603420495986938,1.0558279752731323,1.0,0.9573412537574768,0.5652173757553101,1.0,1.6501383781433103,0.0,0.0,5.252094745635986,0.5547264218330383,0.0,0.9429986476898192,0.0,0.0,2.0,15.0,2.0,3.0,0.1915555596351623,0.2328205704689026,-5.103256702423096
VIXCHXCYOCDZSM-UHFFFAOYSA-N,VIXCHXCYOCDZSM,O=C(CC12CC3CC(CC(C3)C1)C2)NCCN1CCOCC1,geom_drugs,True,batch2,-6.49330997467041,0.2315996140241623,3.03780198097229,4.595158576965332,2.4154186248779297,1.0970323085784912,1.0,1.0,0.6363636255264282,2.0,1.9614375829696653,0.0,0.00171974231489,7.037250995635986,0.0227738991379737,0.1365164369344711,0.6568439602851868,0.0,0.0,10.0,29.0,2.0,1.0,0.0,0.1125643551349639,-6.49330997467041
VIYLPDZNIDKOAO-UHFFFAOYSA-N,VIYLPDZNIDKOAO,CCOC(=O)C1CCCCN1Cc1cccc(OC)c1OC,geom_drugs,True,batch2,-5.112422943115234,0.2566028535366058,2.9610161781311035,4.368292808532715,2.4333298206329346,1.071369171142578,1.0,1.0,0.6363636255264282,0.0,2.1804308891296387,0.0,0.0114853531122207,5.253037929534912,0.2869815528392792,0.0658882930874824,0.8252847790718079,0.0,0.0,7.0,24.0,4.0,2.0,0.0,0.2653542757034302,-5.112422943115234
VIZBSVDBNLAVAW-UHFFFAOYSA-N,VIZBSVDBNLAVAW,CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C,geom_drugs,True,batch2,-4.263857364654541,0.2500468790531158,3.583289384841919,4.1145124435424805,1.784947395324707,1.21330463886261,1.0,1.0,0.625,0.0,2.288976192474365,0.0,0.0,4.1466450691223145,0.34711953997612,0.0,0.6777531504631042,0.0,0.0,11.0,28.0,3.0,2.0,0.0,0.1660303622484207,-4.263857364654541
VIZPMAQETIKTJR-UHFFFAOYSA-N,VIZPMAQETIKTJR,CC(C)(C)C1CCC(=NNc2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch2,-5.475597858428955,0.2528677880764007,1.033502459526062,1.700517177581787,3.1873550415039062,1.0847312211990356,1.0,1.0,0.695652186870575,0.0,2.2952306270599365,0.0,0.0039730239659547,5.118459701538086,0.3044643700122833,0.0099706891924142,0.7579517960548401,0.0,0.0,6.0,20.0,3.0,0.0,0.0,0.1615214794874191,-5.475597858428955
VIZYZRLCTHYIJW-LDADJPATSA-N,VIZYZRLCTHYIJW,CCN(CC)c1ccc(/C=N/NC(=O)c2ccoc2C)cc1,geom_drugs,True,batch2,-4.650548934936523,0.2529785931110382,1.3757580518722534,3.085604190826416,2.442150592803955,1.0350967645645142,1.0,0.94516521692276,0.6363636255264282,0.0,2.1412272453308105,0.0,0.0,4.973025798797607,0.3357356488704681,0.0,0.1874303519725799,0.0,0.0,6.0,18.0,4.0,1.0,0.0,0.1909477710723877,-4.650548934936523
VJBZAAZOQSCECH-UHFFFAOYSA-N,VJBZAAZOQSCECH,COc1cccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1,geom_drugs,True,batch2,-2.4399895668029785,0.2756696343421936,1.1508039236068726,0.9392476677894592,2.6093549728393555,0.9657921195030212,1.0,1.0,0.695652186870575,0.0,2.2113640308380127,0.0,0.0343200080096721,2.037217140197754,0.1975490152835846,0.0481222458183765,0.745655357837677,1.0,0.2653141915798187,5.0,18.0,4.0,3.0,0.4754166603088379,0.2650036215782165,-2.4399895668029785
VJCNFZLQVKHILN-UHFFFAOYSA-N,VJCNFZLQVKHILN,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1,geom_drugs,True,batch2,-6.475403308868408,0.2507186532020569,1.966829538345337,1.753742218017578,2.1664066314697266,1.0045877695083618,1.0,0.9670400023460388,0.782608687877655,1.0,1.9321706295013428,0.0,0.0121233183890581,0.9135470986366272,0.8515828847885132,0.0447950400412082,1.0,1.0,0.9950259923934937,7.0,17.0,7.0,2.0,0.796999990940094,0.4908540546894073,-6.475403308868408
VJCNJYJCDMEUPI-UHFFFAOYSA-N,VJCNJYJCDMEUPI,Cc1nn(CCC(=O)NNC(=S)Nc2ccccc2)c(C)c1Br,geom_drugs,True,batch2,-5.391441345214844,0.2062753438949585,5.362345218658447,5.673761367797852,2.2359230518341064,1.1003297567367554,0.902031183242798,0.7790399193763733,0.3913043439388275,2.0,1.873333096504212,0.0,0.0,6.916627407073975,0.0,0.0,0.4174093008041382,0.0,0.0,5.0,16.0,2.0,0.0,0.0610000006854534,0.2045218348503112,-5.391441345214844
VJFNMPCCIPJOHB-UHFFFAOYSA-N,VJFNMPCCIPJOHB,CCCCOc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1,geom_drugs,True,batch2,-4.3494977951049805,0.2548694610595703,3.35359787940979,4.034387111663818,2.081291913986206,1.008888840675354,1.0,0.9751774072647096,0.5454545617103577,0.0,2.4187803268432617,0.0,0.0,2.572484016418457,0.0,0.0,0.846116840839386,0.0,0.0,6.0,21.0,3.0,4.0,0.1145000010728836,0.1543558835983276,-4.3494977951049805
VJGHNFYWSGWGPS-UHFFFAOYSA-N,VJGHNFYWSGWGPS,CC(=O)c1ccc(NC(=S)Nc2ccc(OC(F)F)cc2C)cc1,geom_drugs,True,batch2,-5.112831115722656,0.2536998987197876,1.4934161901474,3.0119857788085938,2.679885149002075,1.0651756525039673,1.0,0.94516521692276,0.5833333134651184,0.0,2.288552761077881,0.0,0.0045957341790199,4.096467018127441,0.7700121998786926,0.0056183715350925,0.7928608059883118,0.0,0.0,6.0,18.0,3.0,3.0,0.0,0.4082020223140716,-5.112831115722656
VJGNPZVCXPLWQO-UHFFFAOYSA-N,VJGNPZVCXPLWQO,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCC1)O2,geom_drugs,True,batch2,-5.9933762550354,0.2867603600025177,1.3709205389022827,2.7694568634033203,2.427113771438598,1.1261935234069824,1.0,1.0,0.6666666865348816,1.0,1.9695671796798704,0.0,0.1029664352536201,4.252016067504883,0.7305749654769897,0.1357870101928711,0.1980833411216735,0.0,0.0,5.0,21.0,6.0,3.0,0.1778333336114883,0.1744235306978225,-5.9933762550354
VJGNWMYULLZXJF-UHFFFAOYSA-N,VJGNWMYULLZXJF,COc1ccc(CN2CCCCC2c2cccnc2)c(OC)c1C,geom_drugs,True,batch2,-5.40254020690918,0.2761978209018707,3.3237059116363525,2.813123941421509,1.7580451965332031,1.1492186784744265,1.0,1.0,0.5833333134651184,0.0,2.15505599975586,0.0,0.0576720423996448,3.4966495037078857,0.646366536617279,0.0589549019932746,0.928531527519226,0.0,0.0,12.0,24.0,3.0,3.0,0.0,0.1662344485521316,-5.40254020690918
VJGOYLANKPGMSM-UHFFFAOYSA-N,VJGOYLANKPGMSM,O=C(c1c(Cl)cccc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-6.530685901641846,0.2871030867099762,2.3372061252593994,3.1922028064727783,1.8317759037017824,1.010953426361084,1.0,1.0,0.7272727489471436,1.0,2.086312294006348,0.0,0.0942519605159759,4.348906517028809,0.6243977546691895,0.1311010271310806,1.0,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.1605781018733978,-6.530685901641846
VJIRCRKQYDKTDT-UHFFFAOYSA-N,VJIRCRKQYDKTDT,C=CCNC(=S)NNc1ncnc2sc3c(c12)CC(C)(C)OC3,geom_drugs,True,batch2,-5.407058238983154,0.2086800634860992,4.752020835876465,5.083502769470215,1.7310590744018557,1.0795985460281372,0.9098983407020568,0.4985260963439941,0.4347825944423675,2.0,2.003469944000244,0.0,0.0,2.5386106967926025,0.7654076814651489,0.0,1.0,0.0,0.0,7.0,10.0,4.0,1.0,0.1233333349227905,0.178613469004631,-5.407058238983154
VJIZYTNMHTYSBS-NRHDHWSESA-N,VJIZYTNMHTYSBS,CCN(/N=C/C=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1,geom_drugs,True,batch2,-5.872575283050537,0.2633381187915802,4.285747528076172,4.988429069519043,2.962496042251587,0.9941218495368958,1.0,0.6979365348815918,0.5909090638160706,0.0,2.259730100631714,0.0,0.0155568057671189,2.027745485305786,0.1936169564723968,0.0438682325184345,0.4266528189182281,0.0,0.0,6.0,14.0,6.0,0.0,0.1743333339691162,0.1410412788391113,-5.872575283050537
VJJJOTCDMNBTME-UHFFFAOYSA-N,VJJJOTCDMNBTME,O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2ccccc2)C1,geom_drugs,True,batch2,-5.7968831062316895,0.2886683642864227,2.0767505168914795,3.192544460296631,2.7220027446746826,1.0719712972640991,1.0,1.0,0.695652186870575,0.0,2.2642624378204346,0.0,0.0827819779515266,2.910602331161499,0.6039518117904663,0.0845335200428962,1.0,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.2151689082384109,-5.7968831062316895
VJJWXBKIMGKWRF-UHFFFAOYSA-N,VJJWXBKIMGKWRF,CC(C)(C)C1=C(C#N)C(c2ccc3c(c2)OCO3)C(C#N)=C(N)O1,geom_drugs,True,batch2,-3.84628963470459,0.130174770951271,5.386451244354248,5.81947660446167,1.4593337774276731,1.0498064756393433,0.5517774224281311,0.3209904432296753,0.2916666567325592,1.0,2.0341389179229736,0.0,0.0,7.693965435028076,0.4547796547412872,0.0,0.4364535808563232,0.0,0.0,1.0,5.0,3.0,3.0,0.3440833389759063,0.2707599103450775,-3.84628963470459
VJMRSAOJZSLDHY-UHFFFAOYSA-N,VJMRSAOJZSLDHY,O=C1C2C3C=CC(C3)C2C(=O)N1Nc1c(Cl)cc(Cl)cc1Cl,geom_drugs,True,batch2,-7.0333027839660645,0.258184552192688,1.2590574026107788,2.6992111206054688,3.000664710998535,0.9792401194572448,1.0,1.0,0.8181818127632141,0.0,2.3508243560791016,0.0,0.0,2.0012645721435547,0.2561817765235901,0.0,0.5828354954719543,0.0,0.0,7.0,23.0,4.0,0.0,0.0,0.2170664817094802,-7.0333027839660645
VJNNEMJBSIAXJB-UHFFFAOYSA-N,VJNNEMJBSIAXJB,CC(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch2,-5.560200214385986,0.2524421215057373,1.986247539520264,1.7219061851501465,1.9564238786697388,1.0452473163604736,1.0,1.0,0.7272727489471436,0.0,2.3519227504730225,0.0,0.0,1.3168134689331057,0.7042194604873657,0.0,1.0,0.0,0.0,4.0,19.0,2.0,2.0,0.0,0.6743808388710022,-5.560200214385986
VJQJDUZQRWXLEL-UHFFFAOYSA-N,VJQJDUZQRWXLEL,CCC(CC)C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,geom_drugs,True,batch2,-4.805012226104736,0.2397284656763076,4.5361199378967285,4.732626438140869,1.183658242225647,1.0209892988204956,0.9353557229042052,0.7676295638084412,0.52173912525177,1.0,2.032556295394897,0.0,0.0266533493995666,4.750548362731934,0.3298391699790954,0.048616599291563,0.725803792476654,0.0,0.0,7.0,12.0,3.0,3.0,0.2924999892711639,0.1704836934804916,-4.805012226104736
VJQMHZNBFRZRLV-UHFFFAOYSA-N,VJQMHZNBFRZRLV,Cc1ccnc(N2C3CCC2CC(O)(c2ccccc2)C3)n1,geom_drugs,True,batch2,-5.690184116363525,0.2555010616779327,3.478677034378052,3.805807113647461,1.6486260890960691,1.0021218061447144,1.0,1.0,0.6363636255264282,0.0,2.1930105686187744,0.0,0.0,5.18616247177124,0.4814848303794861,0.0,0.8642975091934204,0.0,0.0,7.0,21.0,2.0,2.0,0.0,0.1691966503858566,-5.690184116363525
VJRJXXGWUBQDRN-UHFFFAOYSA-N,VJRJXXGWUBQDRN,N=c1c2c3c(sc2ncn1CCCN1CCOCC1)CCCCC3,geom_drugs,True,batch2,-5.889718055725098,0.2942246496677398,0.7258738875389099,1.7168946266174316,3.2038207054138184,1.1541792154312134,1.0,0.9711086750030518,0.625,1.0,1.967748522758484,0.0,0.1200163513422012,3.6351706981658936,0.7191424369812012,0.1258349865674972,0.6731662750244141,1.0,0.4069396555423736,11.0,19.0,4.0,2.0,0.0,0.1233487874269485,-5.889718055725098
VJRPSUHRTXCPAT-UHFFFAOYSA-N,VJRPSUHRTXCPAT,CCCCN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N,geom_drugs,True,batch2,-4.909502029418945,0.2412136048078537,4.449909210205078,4.914210319519043,1.8585398197174072,1.0792831182479858,1.0,0.8811323046684265,0.52173912525177,1.0,1.9913338422775269,0.0,0.0,7.780981540679932,0.1924596130847931,0.0,0.2944679856300354,0.0,0.0,3.0,15.0,1.0,1.0,0.0008750000270083,0.1678414344787597,-4.909502029418945
VJSFPIYLMANHSG-UHFFFAOYSA-N,VJSFPIYLMANHSG,COc1cc(OC)c(C(=O)O/N=C(\N)c2ccccc2)cc1OC,geom_drugs,True,batch2,-5.823726654052734,0.2604513764381408,0.2212790697813034,1.8541229963302608,3.3678784370422363,1.0605018138885498,1.0,1.0,0.75,0.0,2.211712121963501,0.0,0.0192330814898014,2.2888169288635254,0.0,0.0473393835127353,0.7470289468765259,0.0,0.0,6.0,19.0,6.0,5.0,0.4624285697937011,0.3361337780952453,-5.823726654052734
VJSFVTRKIBMYPN-UHFFFAOYSA-N,VJSFVTRKIBMYPN,CCN(CC(=O)Nc1ccc(C(=O)OC)cc1)C1CCCCC1,geom_drugs,True,batch2,-5.412009239196777,0.2651123106479645,2.784907102584839,3.5647642612457275,3.181478500366211,1.117046594619751,1.0,0.8932783007621765,0.6086956262588501,1.0,2.022908926010132,0.0,0.0546363405883312,1.984113931655884,0.3200474679470062,0.0790668725967407,1.0,0.0,0.0,2.0,16.0,4.0,3.0,0.0,0.1607202738523483,-5.412009239196777
VJUNLCDAPXNXGM-XDHOZWIPSA-N,VJUNLCDAPXNXGM,CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1,geom_drugs,True,batch2,-4.538129806518555,0.2405467927455902,1.5253593921661377,3.035538673400879,2.596803665161133,1.1153548955917358,1.0,0.7676295638084412,0.6086956262588501,1.0,2.0975441932678223,0.0,0.0,2.5811924934387207,0.7050844430923462,0.0,1.0,0.0,0.0,4.0,13.0,4.0,2.0,0.0,0.3317359089851379,-4.538129806518555
VJVRYOOYEZERJD-UHFFFAOYSA-N,VJVRYOOYEZERJD,CC1=NN(C(N)=S)C(=O)C1N=Nc1cccc2ccccc12,geom_drugs,True,batch2,-5.193492412567139,0.2561897039413452,3.972799301147461,3.60619592666626,0.4659074544906616,0.9540644884109496,0.9754157066345216,0.47258260846138,0.5454545617103577,0.0,2.320028305053711,0.0,0.0,3.19976544380188,0.0,0.0,0.3214089274406433,1.0,0.5737434029579163,4.0,9.0,6.0,1.0,0.3901666700839996,0.1540523171424865,-5.193492412567139
VJWFEOOKXOZNJN-UHFFFAOYSA-N,VJWFEOOKXOZNJN,CCCCNC(=S)N(C)N=C1CCC(c2ccccc2)CC1,geom_drugs,True,batch2,-4.763964653015137,0.2403206676244735,0.8684443235397339,2.040621519088745,3.125606298446656,1.1381505727767944,1.0,1.0,0.7272727489471436,1.0,2.043042659759521,0.0,0.0,4.208036422729492,0.4163660407066345,0.0,0.7098350524902344,0.0,0.0,10.0,25.0,3.0,1.0,0.0,0.1415306478738784,-4.763964653015137
VJWSWMPOXUHIAA-UHFFFAOYSA-N,VJWSWMPOXUHIAA,N=C1C(c2nc3ccccc3s2)=C(O)CN1C1CCCCC1,geom_drugs,True,batch2,-5.483195781707764,0.2553259134292602,4.065436840057373,4.278839111328125,0.9781777858734132,1.003928303718567,1.0,1.0,0.6363636255264282,0.0,2.2111942768096924,0.0,0.0,4.91153621673584,0.2781441509723663,0.0,0.8956544399261475,0.0,0.0,5.0,24.0,3.0,2.0,0.0026249999646097,0.2374259531497955,-5.483195781707764
VJXSHVFXVIIDDD-UHFFFAOYSA-N,VJXSHVFXVIIDDD,CC[N+](CC)(CCO)CCCN1C(=O)C2CC=C(Cl)CC2C1=O,geom_drugs,True,batch2,-7.886291980743408,0.2401416152715683,1.0287939310073853,2.343116998672486,3.126985788345337,1.171297550201416,1.0,1.0,0.695652186870575,1.0,1.856281280517578,0.0,0.0,1.2121822834014893,0.717592716217041,0.0,1.0,0.0,0.0,10.0,27.0,4.0,1.0,0.0,0.2556342184543609,-7.886291980743408
VKBQZSAOIDUDJG-XMHGGMMESA-N,VKBQZSAOIDUDJG,O=[N+]([O-])c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-6.34885311126709,0.2718982398509979,2.358235120773315,3.766070127487183,2.8222975730896,1.0821505784988403,1.0,1.0,0.7083333134651184,0.0,2.197773694992065,0.0,0.0461261384189128,5.246624946594238,0.4408918023109436,0.131439670920372,0.7163701057434082,0.0,0.0,4.0,22.0,6.0,0.0,0.032999999821186,0.247905820608139,-6.34885311126709
VKCHACDTSFSPJM-UHFFFAOYSA-N,VKCHACDTSFSPJM,c1ccc(C2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1,geom_drugs,True,batch2,-6.346237659454346,0.2846444249153137,2.58591365814209,3.177335023880005,2.017495393753052,1.169347643852234,1.0,1.0,0.6666666865348816,0.0,2.2985382080078125,0.0,0.0766569525003433,3.115679979324341,0.5644225478172302,0.0767933279275894,1.0,0.0,0.0,6.0,32.0,2.0,2.0,0.0,0.1516756266355514,-6.346237659454346
VKCYHZZQFSQDRY-UHFFFAOYSA-N,VKCYHZZQFSQDRY,O=C(NNC(=S)NC(=O)c1cccnc1)c1ccc(Cl)cc1,geom_drugs,True,batch2,-5.277934074401856,0.2497260719537735,3.718260526657105,4.534162998199463,1.4342079162597656,0.9688602089881896,1.0,0.6201061010360718,0.5909090638160706,1.0,2.094426393508911,0.0,0.0,6.335946083068848,0.2416834086179733,0.0,0.4449641406536102,0.0,0.0,3.0,11.0,5.0,3.0,0.321111112833023,0.2421193271875381,-5.277934074401856
VKDCAYYWUZXOHG-UHFFFAOYSA-O,VKDCAYYWUZXOHG,C=CCc1ccc(OCC[NH+]2CCc3ccccc3C2)c(OC)c1,geom_drugs,True,batch2,-5.114929676055908,0.3024625778198242,1.4284144639968872,3.014270067214966,2.3206582069396973,1.1547527313232422,1.0,1.0,0.75,0.0,2.118960380554199,0.0,0.1161073893308639,3.316131830215454,0.5107111930847168,0.1164995208382606,1.0,0.0,0.0,7.0,29.0,3.0,3.0,0.0,0.1655233651399612,-5.114929676055908
VKEVLQVGGSKRQI-UHFFFAOYSA-N,VKEVLQVGGSKRQI,CC(NC(=O)Cc1cccs1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch2,-5.244907379150391,0.2504220604896545,2.998339891433716,3.698277235031128,1.9680813550949097,1.1265376806259155,1.0,0.9970521926879884,0.5652173757553101,0.0,2.258064746856689,0.0,0.0,2.521078824996948,0.0,0.0,0.7025758624076843,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1730335503816604,-5.244907379150391
VKHKAJWKEDGEPV-UHFFFAOYSA-N,VKHKAJWKEDGEPV,COc1cc(CN2CCc3ccccc3C2)cc([N+](=O)[O-])c1O,geom_drugs,True,batch2,-5.334708690643311,0.3157766759395599,3.989647626876831,4.091976165771484,1.5229179859161377,1.0101791620254517,1.0,1.0,0.52173912525177,0.0,2.217725992202759,0.0,0.1356005668640136,3.013444423675537,0.6242614388465881,0.1367855370044708,1.0,0.0,0.0,6.0,22.0,1.0,2.0,0.0439999997615814,0.0841136872768402,-5.334708690643311
VKIZTABCDGAQAH-UHFFFAOYSA-N,VKIZTABCDGAQAH,CC(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch2,-6.185082912445068,0.2413193583488464,3.547906398773194,4.417251110076904,1.8085016012191768,0.9872974753379822,0.9688716530799866,0.8199369311332703,0.5909090638160706,1.0,1.8378710746765137,0.0,0.0043700798414647,2.2759575843811035,0.0,0.0108199547976255,0.5145469903945923,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.173684149980545,-6.185082912445068
VKPBBMIKOBRYCY-UHFFFAOYSA-N,VKPBBMIKOBRYCY,CCNC(=S)NNC(=O)CCn1c2ccccc2c2ccccc21,geom_drugs,True,batch2,-4.3255133628845215,0.2506566643714905,3.409284830093384,4.322200775146484,2.0542147159576416,1.1072975397109983,1.0,0.6501182317733765,0.5,0.0,2.294081449508667,0.0,0.0,2.2532217502593994,0.8360240459442139,0.0,1.0,0.0,0.0,6.0,14.0,5.0,1.0,0.0,0.1618902534246444,-4.3255133628845215
VKVFYAGMEATUGN-UHFFFAOYSA-N,VKVFYAGMEATUGN,CN(C)c1ccc(CNCCC2(O)CCOC(C)(C)C2)cc1,geom_drugs,True,batch2,-6.421987056732178,0.2519726157188415,3.2501220703125,3.771830558776856,1.995486855506897,1.1311254501342771,1.0,1.0,0.5454545617103577,1.0,1.9739702939987185,0.0,0.0257637798786163,5.226855754852295,0.036163792014122,0.1439049541950225,0.1396576166152954,0.0,0.0,9.0,25.0,2.0,2.0,0.0,0.2247305959463119,-6.421987056732178
VKZLHRFERVFWBJ-UHFFFAOYSA-N,VKZLHRFERVFWBJ,CN(C)N1C(N)=C(C#N)C(c2ccsc2)C2=C1CCCC2=O,geom_drugs,True,batch2,-4.55723762512207,0.160549908876419,5.041676044464111,5.198143482208252,1.1743221282958984,1.0122150182724,0.6638688445091248,0.520400881767273,0.3636363744735718,1.0,1.9659581184387207,0.0,0.0,5.137541770935059,0.4880310595035553,0.0,1.0,0.0,0.0,4.0,9.0,1.0,1.0,0.044533334672451,0.2080588191747665,-4.55723762512207
VLAPRQOFMVJAIG-ODLFYWEKSA-O,VLAPRQOFMVJAIG,C[NH+](CC/C=C1/c2ccccc2CSc2ccccc21)CCCO,geom_drugs,True,batch2,-4.355101108551025,0.279427707195282,3.743834257125856,4.632540702819824,1.8456811904907229,1.1842293739318848,1.0,1.0,0.4583333432674408,1.0,2.049200773239136,0.0,0.0873913168907165,1.937007427215576,0.5165210366249084,0.1302145421504974,0.413720428943634,0.0,0.0,6.0,24.0,2.0,2.0,0.0,0.2207010686397552,-4.355101108551025
VLBQRPROHHTWAY-UHFFFAOYSA-N,VLBQRPROHHTWAY,CCN1CCN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)CC1,geom_drugs,True,batch2,-5.6368727684021,0.3043535947799682,0.50801020860672,1.8805402517318728,3.3761978149414062,1.1394121646881104,1.0,1.0,0.75,0.0,2.2462522983551025,0.0,0.1200943663716316,3.875618934631348,0.7936601638793945,0.1346115320920944,0.3890726268291473,0.0,0.0,13.0,24.0,6.0,2.0,0.0154999997466802,0.2531835734844208,-5.6368727684021
VLFKOKGDQBTRGG-UHFFFAOYSA-N,VLFKOKGDQBTRGG,CN(C)c1cccc(C(=O)NCC(c2ccco2)N(C)C)c1,geom_drugs,True,batch2,-5.809654235839844,0.3074694275856018,0.777916669845581,1.7727909088134766,3.2196736335754395,1.0569748878479004,1.0,0.9192217588424684,0.6818181872367859,0.0,2.168891429901123,0.0,0.1234200373291969,3.813682794570923,0.5420973300933838,0.1356048434972763,0.9288851618766784,0.0,0.0,7.0,17.0,5.0,4.0,0.0,0.1722926199436187,-5.809654235839844
VLIIQFSOLGSFLT-UHFFFAOYSA-N,VLIIQFSOLGSFLT,Cc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1ccco1,geom_drugs,True,batch2,-3.633474826812744,0.1264730542898178,5.598675727844238,5.413240432739258,0.2605087757110595,0.9622079133987428,0.5025478601455688,0.4466391503810882,0.2727272808551788,1.0,1.846901655197144,0.0,0.0,5.735389709472656,0.5869874358177185,0.0,0.4907397031784057,1.0,0.2464002817869186,3.0,8.0,1.0,3.0,0.0308999996632337,0.1716634929180145,-3.633474826812744
VLNVSEACPINPHF-UHFFFAOYSA-N,VLNVSEACPINPHF,COc1cc(Nc2ccc(C)cc2)c([N+](=O)[O-])nc1[N+](=O)[O-],geom_drugs,True,batch2,-6.556924343109131,0.281990498304367,1.290324568748474,2.686997890472412,3.022722721099853,0.913175642490387,1.0,1.0,0.8181818127632141,0.0,2.198315143585205,0.0,0.0208258256316185,4.101700305938721,0.0,0.0510398633778095,0.1430735886096954,0.0,0.0,5.0,20.0,6.0,4.0,0.6714444160461426,0.4731311202049255,-6.556924343109131
VLPUMVGOTYHZSP-UHFFFAOYSA-N,VLPUMVGOTYHZSP,CCN(CC)c1ccc(N)cc1S(=O)(=O)Nc1ccccc1OC,geom_drugs,True,batch2,-4.410125255584717,0.2302852272987365,3.8507583141326895,4.056736469268799,1.159996747970581,1.143025040626526,1.0,0.8714034557342529,0.5416666865348816,2.0,1.8715505599975584,0.0,0.0,5.4257121086120605,0.1170376390218734,0.0,1.0,0.0,0.0,14.0,17.0,3.0,3.0,0.2055000066757202,0.4885063767433166,-4.410125255584717
VLQDBFGURADHCD-UHFFFAOYSA-N,VLQDBFGURADHCD,CCCCN(C(=N)N1CCCCC1)c1nc(C)c([N+](=O)[O-])c(=O)[nH]1,geom_drugs,True,batch2,-4.195255279541016,0.2608690559864044,3.1342153549194336,4.464627742767334,2.3788890838623047,1.1105949878692627,1.0,0.5463443398475647,0.5833333134651184,0.0,2.271036148071289,0.0,0.0227991212159395,1.3851553201675415,0.9095597863197328,0.0519425012171268,0.7840284109115601,0.0,0.0,7.0,9.0,8.0,3.0,0.8773333430290222,0.2724055051803589,-4.195255279541016
VLUGKIVWCFYLBR-UHFFFAOYSA-N,VLUGKIVWCFYLBR,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch2,-5.705471515655518,0.2431013137102127,2.305267095565796,2.3612520694732666,3.39377760887146,1.033003568649292,1.0,0.94516521692276,0.5416666865348816,1.0,1.908977031707764,0.0,0.0,3.198238134384156,0.571858823299408,0.0,0.6897570490837097,0.0,0.0,5.0,18.0,3.0,2.0,0.0002500000118743,0.1963776797056198,-5.705471515655518
VLVBPVOYGVQDLM-UHFFFAOYSA-N,VLVBPVOYGVQDLM,O=C(Cc1ccc(Cl)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch2,-6.918576717376709,0.2328656613826751,1.3064122200012207,2.9516589641571045,2.514082908630371,1.1044588088989258,1.0,1.0,0.75,2.0,1.6943870782852173,0.0,0.0048127160407602,6.638432502746582,0.2926589250564575,0.1849550753831863,0.4591059684753418,0.0,0.0,8.0,27.0,3.0,1.0,0.0102000003680586,0.1308928728103637,-6.918576717376709
VLWUGTIBJUYQPX-UHFFFAOYSA-N,VLWUGTIBJUYQPX,CC(CCc1ccc(O)cc1)NC1C2CC3CC(C2)CC1C3,geom_drugs,True,batch2,-6.43432092666626,0.2634948492050171,2.796537637710572,3.490319013595581,1.877910017967224,1.097347617149353,1.0,1.0,0.5909090638160706,3.0,1.988393783569336,0.0,0.0948329865932464,2.910494089126587,0.7130290865898132,0.0968410223722457,1.0,1.0,0.8676661252975464,9.0,24.0,2.0,2.0,0.0,0.1678702384233474,-6.43432092666626
VLWWZXNUVCQUAJ-UHFFFAOYSA-N,VLWWZXNUVCQUAJ,COc1ccc(C/C(N)=N/OC(=O)Cc2ccccc2)cc1OC,geom_drugs,True,batch2,-5.566827297210693,0.2410696446895599,3.448586940765381,4.429865837097168,3.4010496139526367,1.089749097824097,1.0,1.0,0.5833333134651184,1.0,1.9231687784194944,0.0,0.0002242809568997,7.48124885559082,0.0,0.0438407734036445,0.4358334839344024,0.0,0.0,7.0,20.0,4.0,3.0,0.2571111023426056,0.3443699181079864,-5.566827297210693
VLXJWWITMRPIQU-UHFFFAOYSA-N,VLXJWWITMRPIQU,CCN(CC)CCCN1CC(O)=C(c2nc3ccccc3s2)C1=N,geom_drugs,True,batch2,-5.587442398071289,0.2575985193252563,1.0006136894226074,2.4300882816314697,2.5924952030181885,1.1497061252593994,1.0,1.0,0.7083333134651184,0.0,2.296485424041748,0.0,0.0163466706871986,5.997032642364502,0.4879010617733001,0.115569531917572,0.2078083008527755,0.0,0.0,7.0,18.0,4.0,2.0,0.0460000000894069,0.2462107539176941,-5.587442398071289
VLXNOLFGYJITLZ-UHFFFAOYSA-N,VLXNOLFGYJITLZ,COc1ccc(C(=O)c2c[nH]c(C(=O)N=CN(C)C)c2)cc1,geom_drugs,True,batch2,-6.254821300506592,0.2540000975131988,1.2838059663772583,2.2274677753448486,3.211389303207397,0.9843440651893616,1.0,1.0,0.6363636255264282,1.0,1.9586296081542969,0.0,0.0144323650747537,5.254649639129639,0.2309488952159881,0.0829316303133964,0.6369550228118896,0.0,0.0,2.0,18.0,2.0,2.0,0.0820000022649765,0.1700499802827835,-6.254821300506592
VLXUNLGVUYYQJT-UHFFFAOYSA-N,VLXUNLGVUYYQJT,Cc1cccc(C)c1NC(=O)C(NC=O)c1ccc(N(C)C)cc1,geom_drugs,True,batch2,-6.200968265533447,0.2404361516237259,3.8748221397399902,3.805354833602905,0.8142741918563843,1.1251325607299805,1.0,1.0,0.4583333432674408,1.0,2.0614912509918213,0.0,0.0,4.993811130523682,0.3768059611320495,0.0,0.7385120987892151,0.0,0.0,7.0,21.0,1.0,3.0,0.0048000002279877,0.262958824634552,-6.200968265533447
VLXVKQJXHDBXOC-UHFFFAOYSA-N,VLXVKQJXHDBXOC,CN(C)C(CNS(=O)(=O)c1ccc(F)cc1)c1cccnc1,geom_drugs,True,batch2,-5.357394695281982,0.2552548050880432,1.6292484998703003,2.973339796066284,2.70027232170105,1.0135626792907717,1.0,0.94516521692276,0.6818181872367859,1.0,2.0907106399536133,0.0,0.0239645577967166,5.168917179107666,0.1873524636030197,0.1263280063867569,0.77956622838974,0.0,0.0,4.0,18.0,4.0,1.0,0.0306666661053895,0.1972477287054062,-5.357394695281982
VLZUZJUYIBNJKG-SOFGYWHQSA-N,VLZUZJUYIBNJKG,CCOC(=O)C1CCN(C/C=C/c2ccccc2OC)CC1,geom_drugs,True,batch2,-5.332415580749512,0.254174143075943,2.672219753265381,3.6844582557678223,2.792393922805786,1.0778207778930664,1.0,1.0,0.6818181872367859,0.0,2.346031904220581,0.0,0.006493782158941,5.897243976593018,0.2426361143589019,0.0800597816705703,0.1941465437412262,0.0,0.0,4.0,27.0,2.0,2.0,0.0,0.1784004122018814,-5.332415580749512
VMBASGIUVLNASL-UHFFFAOYSA-N,VMBASGIUVLNASL,O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1nccs1,geom_drugs,True,batch2,-6.253010749816895,0.2848098874092102,2.272142171859741,2.298287868499756,1.6231526136398315,1.0607311725616455,1.0,1.0,0.625,1.0,1.909316897392273,0.0,0.0956040173768997,2.798818588256836,0.7292481064796448,0.09952924400568,1.0,1.0,0.7587666511535645,12.0,22.0,4.0,1.0,0.2634166777133941,0.1132789254188537,-6.253010749816895
VMBOCMMBCXYKOC-UHFFFAOYSA-N,VMBOCMMBCXYKOC,CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCN(C)C,geom_drugs,True,batch2,-4.714576721191406,0.2042957842350006,4.5989203453063965,4.6316752433776855,0.6150156259536743,1.0431541204452517,0.9044183492660522,0.7554835677146912,0.5,3.0,1.9333702325820925,0.0,0.0125467516481876,5.927302837371826,0.3286799788475036,0.0805604085326194,0.0792222619056701,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.1642564833164215,-4.714576721191406
VMEHJKKDVHVRQV-UHFFFAOYSA-N,VMEHJKKDVHVRQV,COC(=O)c1ccc(Cl)c(NC(=O)CN2CCC(C)CC2)c1,geom_drugs,True,batch2,-5.427434921264648,0.2684137523174286,0.6601781845092773,1.7297558784484863,3.000496387481689,1.0530753135681152,1.0,1.0,0.6818181872367859,0.0,2.301697254180908,0.0,0.0362776443362236,2.60840916633606,0.0,0.079189509153366,0.3421359360218048,0.0,0.0,7.0,20.0,3.0,3.0,0.0,0.1637600213289261,-5.427434921264648
VMGMAZRKBULOTR-UHFFFAOYSA-N,VMGMAZRKBULOTR,COc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)CC2)cc1,geom_drugs,True,batch2,-6.058875560760498,0.2890931963920593,2.579623222351074,3.615622997283936,3.406320810317993,1.1248172521591189,1.0,1.0,0.5833333134651184,1.0,1.7944707870483398,0.0,0.1081196442246437,4.287179470062256,0.3382294774055481,0.1452894806861877,0.7611625790596008,0.0,0.0,3.0,25.0,3.0,2.0,0.0,0.300564706325531,-6.058875560760498
VMICRFRXGRNIIB-UHFFFAOYSA-N,VMICRFRXGRNIIB,CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1,geom_drugs,True,batch2,-3.980978488922119,0.2408829033374786,1.869920015335083,2.91321325302124,2.655195713043213,1.093992829322815,1.0,0.6938678622245789,0.5416666865348816,1.0,2.0807955265045166,0.0,0.0,4.488243579864502,0.6315425038337708,0.0,0.5496410131454468,0.0,0.0,3.0,12.0,4.0,2.0,0.2473333328962326,0.1588183343410492,-3.980978488922119
VMKAWQVYJQICSQ-UHFFFAOYSA-N,VMKAWQVYJQICSQ,Cc1cccc(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)c1,geom_drugs,True,batch2,-5.007720947265625,0.2036385238170623,4.600637912750244,3.5692362785339355,-0.0448393523693084,1.0467957258224487,0.885080873966217,0.7976417541503906,0.409090906381607,2.0,1.945698857307434,0.0,0.0,5.017316818237305,0.5708358287811279,0.0,0.6830517053604126,0.0,0.0,11.0,16.0,1.0,2.0,0.0,0.1806857287883758,-5.007720947265625
VMLRQKQUOMJJAN-UHFFFAOYSA-N,VMLRQKQUOMJJAN,CN(C)CCCC1(O)c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch2,-5.272226333618164,0.2177591025829315,4.47784948348999,5.225711822509766,1.713165283203125,1.0498350858688354,0.9410965442657472,0.9410965442657472,0.5,2.0,1.6169204711914062,0.0,0.0005685091018676,7.449455738067627,0.0,0.1038427352905273,0.6893967390060425,0.0,0.0,2.0,14.0,0.0,1.0,0.0,0.1989643424749374,-5.272226333618164
VMMHEXGRNMUJFM-UHFFFAOYSA-N,VMMHEXGRNMUJFM,O=C(NCCCN1CCOCC1)C(=O)NCc1ccccc1,geom_drugs,True,batch2,-4.818692207336426,0.2521057724952698,1.021694302558899,0.7335822582244873,2.6293349266052246,1.0479140281677246,1.0,0.8714034557342529,0.5909090638160706,1.0,2.0571823120117188,0.0,0.0217545200139284,1.0671900510787964,0.7934414148330688,0.0678324848413467,1.0,1.0,0.9978976249694824,11.0,17.0,4.0,4.0,0.1185555532574653,0.0954334139823913,-4.818692207336426
VMMMPEOZMRHMDE-UHFFFAOYSA-N,VMMMPEOZMRHMDE,COc1cccc(C(=O)Nc2ccccc2N2CCCC2)c1,geom_drugs,True,batch2,-5.217185020446777,0.2380154579877853,3.91898250579834,4.868740558624268,1.94978928565979,1.0044444799423218,0.9709548354148864,0.7716982960700989,0.5,1.0,1.9422471523284912,0.0,0.0,4.783055305480957,0.0,0.0,0.4036872088909149,0.0,0.0,7.0,15.0,3.0,1.0,0.0,0.1472575068473816,-5.217185020446777
VMONEEPCRPWTPX-UHFFFAOYSA-N,VMONEEPCRPWTPX,O=C(NC1CC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2,geom_drugs,True,batch2,-5.6783766746521,0.2403768748044967,4.213150978088379,4.950798034667969,2.77717661857605,1.131354808807373,1.0,1.0,0.5,1.0,1.892796516418457,0.0,0.0,8.152666091918945,0.0,0.0,0.7808088660240173,0.0,0.0,4.0,20.0,1.0,2.0,0.0,0.2751637697219848,-5.6783766746521
VMQQAMFXFZPEDK-UHFFFAOYSA-N,VMQQAMFXFZPEDK,O=C(NNC1CC(=O)N(c2ccc(F)cc2)C1=O)c1cccnc1,geom_drugs,True,batch2,-7.500702381134033,0.2473814338445663,2.0661873817443848,2.06358003616333,2.0826330184936523,0.9853190183639526,1.0,0.9929835200309752,0.7083333134651184,1.0,1.796170353889465,0.0,0.0,4.441336154937744,0.5859116315841675,0.0,0.3687157034873962,0.0,0.0,6.0,18.0,6.0,0.0,0.4485714137554168,0.1649475544691085,-7.500702381134033
VMRHKOJLIVPVET-UHFFFAOYSA-N,VMRHKOJLIVPVET,C=C1c2ccccc2NC(=S)N1Cc1ccc2c(c1)OCO2,geom_drugs,True,batch2,-5.042801856994629,0.2488355040550232,3.947906255722046,5.303603649139404,2.489737749099731,0.9528028964996338,0.94501131772995,0.7716982960700989,0.5,0.0,2.279703378677368,0.0,0.0,2.1314399242401123,0.428909420967102,0.0,0.3596442937850952,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.1252506077289581,-5.042801856994629
VMRPGXMHYROYIL-UHFFFAOYSA-N,VMRPGXMHYROYIL,Cc1cc(C)cc(NC(=O)CN2CCN(c3ccccc3)CC2)c1,geom_drugs,True,batch2,-6.339970588684082,0.2832362949848175,3.911922693252564,2.6727747917175293,0.336520254611969,1.1388673782348633,1.0,1.0,0.5416666865348816,1.0,2.0005528926849365,0.0,0.0953802019357681,2.8949882984161377,0.7092960476875305,0.0976245626807212,1.0,1.0,0.3263399600982666,11.0,24.0,2.0,2.0,0.0,0.1782725304365158,-6.339970588684082
VMTJGDBWKBKRKG-UHFFFAOYSA-N,VMTJGDBWKBKRKG,O=S(=O)(NC1CCCCC1N1CCCCC1)c1ccccc1,geom_drugs,True,batch2,-3.595257043838501,0.2638527154922485,5.053889751434326,5.285116672515869,1.4104347229003906,1.0921577215194702,1.0,0.9014156460762024,0.409090906381607,0.0,2.360286235809326,0.0,0.0287413243204355,4.506372928619385,0.0,0.0880703330039978,0.4117541313171386,0.0,0.0,2.0,18.0,1.0,1.0,0.0,0.2936427891254425,-3.595257043838501
VMVAQKZYRKXDJB-UHFFFAOYSA-N,VMVAQKZYRKXDJB,CC(=O)c1cccc(NC(=S)NC(=O)c2cncc(Br)c2)c1,geom_drugs,True,batch2,-4.698076248168945,0.243035539984703,5.154296398162842,5.673091888427734,0.8274697661399841,0.9988243579864502,0.9888078570365906,0.8454599976539612,0.5,1.0,1.8387140035629272,0.0,0.0,7.938793659210205,0.2475232779979705,0.0,0.4861218929290771,0.0,0.0,4.0,16.0,2.0,1.0,0.073933333158493,0.0977659672498703,-4.698076248168945
VMZPAAZGBQENBR-UHFFFAOYSA-N,VMZPAAZGBQENBR,CC1Cc2ccccc2N1S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O,geom_drugs,True,batch2,-4.185193538665772,0.2289594858884811,4.6899943351745605,5.586182594299316,2.884994983673096,1.0503225326538086,0.9069556593894958,0.8454599976539612,0.4166666567325592,0.0,2.290637493133545,0.0,2.903068343584892e-05,8.358606338500977,0.0,0.044994905591011,0.528708279132843,0.0,0.0,3.0,15.0,1.0,0.0,0.098750002682209,0.2879886329174042,-4.185193538665772
VMZXNSSHBQPTHL-UHFFFAOYSA-N,VMZXNSSHBQPTHL,CN1CCSc2ccc(C(=O)Nc3cc(F)ccc3F)cc21,geom_drugs,True,batch2,-6.688976764678955,0.2519511580467224,4.47222900390625,4.938024997711182,0.9621660709381104,0.956071674823761,1.0,0.9970521926879884,0.5454545617103577,1.0,1.8660849332809448,0.0,0.0,5.317631721496582,0.3499444127082824,0.0,0.7609363794326782,0.0,0.0,7.0,20.0,1.0,2.0,0.0,0.1688057631254196,-6.688976764678955
VNAQYIQTGPDVPX-UHFFFAOYSA-N,VNAQYIQTGPDVPX,Cc1ccc(SCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1,geom_drugs,True,batch2,-4.235918998718262,0.2523799836635589,2.8539772033691406,3.565640449523926,1.5071550607681274,1.0606164932250977,1.0,0.9929835200309752,0.6666666865348816,1.0,2.0159311294555664,0.0,0.0235282219946384,3.080244302749634,0.0,0.0472254604101181,0.5475795269012451,0.0,0.0,5.0,18.0,4.0,1.0,0.4554285705089569,0.22471784055233,-4.235918998718262
VNBWDIDBGGVVKI-UHFFFAOYSA-N,VNBWDIDBGGVVKI,O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(Cl)s1,geom_drugs,True,batch2,-3.525519847869873,0.2204883694648742,4.96369218826294,4.9051361083984375,0.4204466640949249,1.02400004863739,0.8672278523445129,0.7498234510421753,0.409090906381607,0.0,2.1628310680389404,0.0,0.0,5.780789852142334,0.5795055627822876,0.0,0.6243639588356018,0.0,0.0,5.0,16.0,2.0,2.0,0.0,0.190761849284172,-3.525519847869873
VNCDEUHWCJVJOM-UHFFFAOYSA-N,VNCDEUHWCJVJOM,Cc1ccc(OCC(=O)O/N=C(\N)Cc2cccs2)cc1C,geom_drugs,True,batch2,-4.864169120788574,0.2553688585758209,3.559977054595948,4.143088817596436,2.814887046813965,1.027440905570984,1.0,1.0,0.5909090638160706,1.0,1.8581933975219729,0.0,0.0264877453446388,4.643769264221191,0.3012938201427459,0.0446029305458068,0.3095228970050812,0.0,0.0,7.0,21.0,3.0,3.0,0.1391000002622604,0.3327146172523498,-4.864169120788574
VNCMMMOEKHILMX-XDHOZWIPSA-N,VNCMMMOEKHILMX,CC1(C)Cc2ccccc2C(N/N=C/c2ccc([N+](=O)[O-])cc2)=N1,geom_drugs,True,batch2,-5.422110557556152,0.2671132683753967,2.218040704727173,3.452478647232056,2.603259325027466,1.0566308498382568,1.0,0.7198113203048706,0.5416666865348816,0.0,2.26582670211792,0.0,0.033709593117237,4.532203197479248,0.2266177684068679,0.105069376528263,0.3765435814857483,0.0,0.0,2.0,13.0,5.0,0.0,0.2762500047683716,0.1212324276566505,-5.422110557556152
VNFAQAMMLCONIY-UHFFFAOYSA-O,VNFAQAMMLCONIY,CCOC(=O)c1c(C[NH+]2CCCCC2)oc2ccc(O)cc12,geom_drugs,True,batch2,-4.839268684387207,0.2457447946071624,4.014633655548096,2.985628366470337,1.8697247505187988,1.018293857574463,0.8794469833374023,0.7416861057281494,0.5,1.0,1.7706209421157837,0.0,0.0706370770931243,3.972452163696289,0.695130467414856,0.0820005312561988,0.6878355145454407,0.0,0.0,2.0,11.0,2.0,4.0,0.0274000000208616,0.1799785196781158,-4.839268684387207
VNFUDIXWDDIADC-UHFFFAOYSA-N,VNFUDIXWDDIADC,CCN1CCN(C(=O)CCN2C(=O)COc3ccc(C)cc32)CC1,geom_drugs,True,batch2,-5.987880706787109,0.2893742322921753,1.4804925918579102,1.6053555011749268,3.1991384029388428,1.1277132034301758,1.0,1.0,0.6666666865348816,0.0,2.208361387252808,0.0,0.0865858569741249,4.477267742156982,0.4549623429775238,0.1301893293857574,1.0,0.0,0.0,5.0,22.0,6.0,4.0,0.0,0.137157529592514,-5.987880706787109
VNGAJCJTZNURTN-UHFFFAOYSA-N,VNGAJCJTZNURTN,CN1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1,geom_drugs,True,batch2,-7.557778835296631,0.2656513154506683,1.2518094778060913,2.813705444335937,2.432717800140381,0.9857777953147888,1.0,1.0,0.8181818127632141,0.0,2.2407665252685547,0.0,0.0185059625655412,6.057464122772217,0.5492813587188721,0.1425037831068039,0.2081485092639923,0.0,0.0,7.0,21.0,5.0,2.0,0.0129166664555668,0.5572646260261536,-7.557778835296631
VNHISLSKUFMGDN-UHFFFAOYSA-N,VNHISLSKUFMGDN,CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1,geom_drugs,True,batch2,-4.391702651977539,0.258020281791687,3.950563907623291,4.601480484008789,2.2296597957611084,1.0924158096313477,1.0,1.0,0.5454545617103577,0.0,2.1184213161468506,0.0,0.0157918240875005,1.1743959188461304,0.7440078854560852,0.0440471358597278,1.0,0.0,0.0,6.0,23.0,3.0,3.0,0.0,0.191765159368515,-4.391702651977539
VNHWKVLJCWGPDC-UHFFFAOYSA-N,VNHWKVLJCWGPDC,CCC1(c2ccccc2)NC(=S)N(c2ccc(C)c(C)c2)N1,geom_drugs,True,batch2,-5.453908443450928,0.2319371700286865,4.240297317504883,4.48897647857666,0.9465230107307434,1.0568028688430786,1.0,0.9232904314994812,0.5,2.0,1.8520970344543457,0.0,0.0,5.138413429260254,0.3610444664955139,0.0,0.5021642446517944,0.0,0.0,11.0,19.0,2.0,1.0,0.0,0.1332460939884185,-5.453908443450928
VNJUDFMULMWFQE-UHFFFAOYSA-N,VNJUDFMULMWFQE,COc1ccccc1NC(=O)CN1CCSc2ccccc21,geom_drugs,True,batch2,-5.354748725891113,0.254665195941925,3.2313711643218994,3.181687593460083,1.2243030071258545,1.0112401247024536,1.0,1.0,0.6818181872367859,0.0,2.1562366485595703,0.0,0.0,3.775780916213989,0.0,0.0,0.7499839067459106,0.0,0.0,4.0,19.0,4.0,3.0,0.0,0.1943844258785247,-5.354748725891113
VNMJFRKPVMRDOL-UHFFFAOYSA-N,VNMJFRKPVMRDOL,O=C(CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NC1CCC1,geom_drugs,True,batch2,-5.230179786682129,0.2405739575624466,4.281235218048096,4.558551788330078,1.622093915939331,1.113232970237732,1.0,1.0,0.5,1.0,1.8233815431594849,0.0,0.0,4.978341579437256,0.5741601586341858,0.0,0.9314787983894348,0.0,0.0,3.0,19.0,1.0,1.0,0.0048000002279877,0.1482178419828415,-5.230179786682129
VNNZBORQEXPDPE-UHFFFAOYSA-N,VNNZBORQEXPDPE,CCC(=O)NCCNc1nc2cc(C)c(C)cc2cc1C#N,geom_drugs,True,batch2,-5.9432783126831055,0.2437334507703781,3.082700490951538,4.088988780975342,3.420274019241333,1.0232545137405396,1.0,1.0,0.6363636255264282,1.0,1.9041963815689087,0.0,0.0,9.005132675170898,0.0,0.0,0.5558695197105408,0.0,0.0,5.0,21.0,2.0,0.0,0.1187333315610885,0.1625620871782302,-5.9432783126831055
VNPACMJIGFGMCR-UHFFFAOYSA-N,VNPACMJIGFGMCR,CN(C)CCCNC(=S)Nc1ccc(-c2ccccc2)cc1,geom_drugs,True,batch2,-5.333348274230957,0.2646381556987762,0.9461795091629028,1.3434104919433594,2.5646865367889404,1.090179204940796,1.0,0.9929835200309752,0.6363636255264282,2.0,1.994638442993164,0.0,0.0748410075902938,4.737133502960205,0.8638526797294617,0.1351061463356018,1.0,1.0,0.4824721813201904,7.0,18.0,2.0,3.0,0.0,0.5454744696617126,-5.333348274230957
VNRPXNRWIBMDHN-UHFFFAOYSA-N,VNRPXNRWIBMDHN,O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)cc1,geom_drugs,True,batch2,-5.506235122680664,0.2627590596675873,2.243028402328491,1.525916337966919,2.882107734680176,0.9519139528274536,1.0,0.9970521926879884,0.6818181872367859,0.0,2.109238862991333,0.0,0.0,3.6937665939331055,0.6261271238327026,0.0,0.2661792337894439,1.0,0.8841143846511841,9.0,20.0,5.0,2.0,0.0,0.1471712738275528,-5.506235122680664
VNTDYMWNBKPEKW-UHFFFAOYSA-N,VNTDYMWNBKPEKW,OC1CCCN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,geom_drugs,True,batch2,-6.743271827697754,0.2664161324501037,1.347535252571106,2.526758909225464,2.6408042907714844,1.1370896100997925,1.0,1.0,0.625,2.0,1.8644524812698364,0.0,0.0801938325166702,4.135777950286865,0.5092296004295349,0.0998198166489601,1.0,0.0,0.0,6.0,23.0,2.0,4.0,0.0,0.2374237626791,-6.743271827697754
VNUAROAVXUOXEL-LTGZKZEYSA-N,VNUAROAVXUOXEL,CCOc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch2,-5.243924140930176,0.286664754152298,1.2432142496109009,2.0189144611358643,3.1158058643341064,1.145175576210022,1.0,1.0,0.5833333134651184,0.0,2.2334744930267334,0.0,0.0808755159378051,4.664212226867676,0.3377370536327362,0.1382260471582412,1.0,0.0,0.0,9.0,23.0,3.0,1.0,0.0,0.1733853220939636,-5.243924140930176
VNUBMMDEYJDSRW-UHFFFAOYSA-N,VNUBMMDEYJDSRW,CCNc1nc(NCC)nc(Oc2ccc(OCC)nn2)n1,geom_drugs,True,batch2,-4.00637674331665,0.2615280747413635,2.4811012744903564,1.7446560859680176,2.2846500873565674,0.990164875984192,0.9779061079025269,0.6201061010360718,0.5909090638160706,1.0,2.0509121417999268,0.0,0.0450255200266838,2.7431321144104004,0.6108816266059875,0.0474374257028102,0.7756733894348145,0.0,0.0,1.0,11.0,6.0,2.0,0.5218889117240906,0.3508753478527069,-4.00637674331665
VNWVBDVRTRNBSU-UHFFFAOYSA-N,VNWVBDVRTRNBSU,COc1ccc(N2CCC(CNC(=O)Nc3ccccc3)C2)cc1,geom_drugs,True,batch2,-5.81650447845459,0.2306645810604095,4.126289367675781,5.551984786987305,2.6908106803894043,1.1082724332809448,1.0,1.0,0.5416666865348816,2.0,2.028759479522705,0.0,4.936876212013885e-05,8.136428833007812,0.0,0.0436756871640682,0.2295196503400802,0.0,0.0,7.0,23.0,2.0,2.0,0.0,0.144247904419899,-5.81650447845459
VNXNMBLTEPWKJF-UHFFFAOYSA-N,VNXNMBLTEPWKJF,CNS(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,geom_drugs,True,batch2,-5.28171968460083,0.268992930650711,1.530764937400818,2.816128253936768,2.526661872863769,0.9279426336288452,1.0,0.7457547783851624,0.6363636255264282,0.0,2.2170674800872803,0.0,0.0014789655106142,6.073388576507568,0.4908956289291382,0.0116514777764678,0.7519792318344116,1.0,0.6702589392662048,4.0,14.0,5.0,1.0,0.1848333328962326,0.1751718819141388,-5.28171968460083
VOAFSVSOPMAPHF-UHFFFAOYSA-O,VOAFSVSOPMAPHF,OCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1,geom_drugs,True,batch2,-5.788539886474609,0.2673521935939789,3.428288698196411,2.304916381835937,1.4614652395248413,1.1002724170684814,1.0,0.9711086750030518,0.5,2.0,1.907994627952576,0.0,0.0812970623373985,4.598709583282471,0.7289242744445801,0.1325827687978744,0.378662109375,1.0,0.987751007080078,13.0,18.0,1.0,3.0,0.0,0.1919214725494384,-5.788539886474609
VOHCIXMVPQJCBT-UHFFFAOYSA-N,VOHCIXMVPQJCBT,CC(CNCC1CCCO1)COc1cccc2ccccc12,geom_drugs,True,batch2,-4.9087395668029785,0.2543072998523712,1.5889397859573364,2.824474573135376,2.627502918243408,1.0677275657653809,1.0,1.0,0.7727272510528564,0.0,2.2774460315704346,0.0,0.0061323973350226,6.272789478302002,0.0,0.1299619376659393,0.3372038602828979,0.0,0.0,7.0,30.0,1.0,1.0,0.0,0.3497160673141479,-4.9087395668029785
VOHNDJJOUBPZPU-UHFFFAOYSA-N,VOHNDJJOUBPZPU,CC(NC(=O)Oc1ccccc1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch2,-3.2535295486450195,0.2596047222614288,3.8186347484588623,5.088268280029297,2.427260398864746,1.1319856643676758,0.9968982934951782,0.7976417541503906,0.4583333432674408,0.0,2.279579401016236,0.0,0.0222418960183858,3.5405523777008057,0.0,0.0457924343645572,0.7809048295021057,0.0,0.0,1.0,16.0,3.0,1.0,0.0,0.1720736473798751,-3.2535295486450195
VOIHNUNUMKRMPP-UHFFFAOYSA-N,VOIHNUNUMKRMPP,Cc1cccc(C)c1NC(=O)CCCN1CC(C)OC(C)C1,geom_drugs,True,batch2,-4.551865100860596,0.3012716174125671,0.3642045855522156,1.8231295347213743,3.1473374366760254,1.1110824346542358,1.0,1.0,0.6363636255264282,0.0,2.18114972114563,0.0,0.1125974655151367,2.5567100048065186,0.8420315384864807,0.1248701885342598,0.6423988342285156,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.1352094262838363,-4.551865100860596
VOIQFWHGPXADHK-UHFFFAOYSA-N,VOIQFWHGPXADHK,CCOC(=O)c1sc(NC(=S)NC(=O)c2ccco2)nc1C,geom_drugs,True,batch2,-3.876901865005493,0.259221613407135,2.74095106124878,3.6843554973602295,3.362729787826538,0.9817347526550292,1.0,0.7198113203048706,0.6363636255264282,1.0,1.9050943851470947,0.0,0.0252781249582767,1.6501829624176023,0.6848539113998413,0.0460820123553276,0.730156421661377,0.0,0.0,5.0,12.0,4.0,2.0,0.3186666667461395,0.1472624987363815,-3.876901865005493
VOISGZBAZRPECV-UHFFFAOYSA-N,VOISGZBAZRPECV,Cc1ccc(S(=O)(=O)CC2CSc3nc(N)cc(=O)n32)cc1,geom_drugs,True,batch2,-6.363951206207275,0.2369813770055771,3.631760597229004,2.237767219543457,0.405854731798172,0.9885591268539428,1.0,0.6460495591163635,0.5909090638160706,2.0,1.77513325214386,0.0,0.0,1.846329689025879,0.3554422259330749,0.0,0.5398676991462708,0.0,0.0,5.0,12.0,4.0,1.0,0.3894444406032562,0.2102643102407455,-6.363951206207275
VOLNJKLUYCOPTH-UHFFFAOYSA-O,VOLNJKLUYCOPTH,Cc1cc(NC(=O)CCN2CC[NH+](CCO)CC2)ccc1Br,geom_drugs,True,batch2,-5.712666988372803,0.2843795120716095,0.5360251069068909,1.8037586212158203,3.1640520095825195,1.1147526502609253,1.0,1.0,0.6363636255264282,1.0,1.8006614446640017,0.0,0.0973891913890838,4.253208160400391,0.6389378905296326,0.1285126358270645,0.4779536426067352,0.0,0.0,13.0,24.0,4.0,3.0,0.0,0.1918287575244903,-5.712666988372803
VOLOMZNLKXDLRU-UHFFFAOYSA-N,VOLOMZNLKXDLRU,O=C(c1ccccc1)N1CC(O)N(c2ccc(Br)cc2)C1=S,geom_drugs,True,batch2,-5.021139621734619,0.2451104372739792,2.2686080932617188,3.7784883975982666,2.39028000831604,1.0062222480773926,1.0,1.0,0.7272727489471436,1.0,1.7194989919662476,0.0,0.0,1.8237122297286987,0.4029078483581543,0.0,1.0,0.0,0.0,5.0,20.0,3.0,0.0,0.0,0.7979809045791626,-5.021139621734619
VOLWRDGIMZCJAJ-UHFFFAOYSA-N,VOLWRDGIMZCJAJ,COc1ccc(NC(=O)C2CCCN(c3nccc(C)n3)C2)cc1,geom_drugs,True,batch2,-5.033011436462402,0.2509145140647888,3.7858166694641113,2.9836254119873047,1.7151472568511963,1.092387080192566,1.0,0.8714034557342529,0.5,0.0,2.104227304458618,0.0,0.0,3.2422165870666504,0.5773188471794128,0.0,0.5108415484428406,0.0,0.0,4.0,17.0,3.0,2.0,0.0612500011920928,0.1553047895431518,-5.033011436462402
VONSKKTWEXGWOD-UHFFFAOYSA-N,VONSKKTWEXGWOD,CCOC(=O)N1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1,geom_drugs,True,batch2,-5.003869533538818,0.2616395056247711,4.06056022644043,4.922126770019531,3.061589002609253,1.0920716524124146,1.0,0.8535974025726318,0.4583333432674408,0.0,2.285294771194458,0.0,0.0238192379474639,4.286918640136719,0.0,0.0640067607164383,0.1480938643217086,0.0,0.0,3.0,20.0,4.0,1.0,0.0332222208380699,0.142257884144783,-5.003869533538818
VORNBMQZBNPRBR-UHFFFAOYSA-N,VORNBMQZBNPRBR,COc1ccc(NC2=CC(=O)CC(c3ccccc3)C2)c(OC)c1,geom_drugs,True,batch2,-6.4525065422058105,0.2309031188488006,4.362963676452637,5.060447692871094,2.141385078430176,1.0929605960845947,1.0,1.0,0.5416666865348816,2.0,1.787940263748169,0.0,0.0,4.878388404846191,0.4647954702377319,0.0,0.9194219708442688,0.0,0.0,3.0,21.0,1.0,2.0,0.0,0.2311571389436721,-6.4525065422058105
VORNMMKTHHDCES-UHFFFAOYSA-N,VORNMMKTHHDCES,CCOc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1[N+](=O)[O-],geom_drugs,True,batch2,-5.297650337219238,0.2539093196392059,4.583523273468018,5.070143222808838,3.337907791137696,1.0424659252166748,1.0,0.7976417541503906,0.5,1.0,1.885739088058472,0.0,0.02517656609416,2.988562822341919,0.0,0.0509190559387207,0.5114705562591553,0.0,0.0,5.0,16.0,4.0,2.0,0.3865833282470703,0.4669538736343384,-5.297650337219238
VOSBUKOWPQFLMM-UHFFFAOYSA-N,VOSBUKOWPQFLMM,CC(C)(C)NC(=O)COc1ccc(CNc2ncn[nH]2)cc1,geom_drugs,True,batch2,-5.417953014373779,0.2337576746940612,1.868271350860596,2.6438558101654053,3.406361818313598,1.0229103565216064,1.0,0.94516521692276,0.6363636255264282,2.0,2.0477566719055176,0.0,0.0,5.869998455047607,0.2225778847932815,0.0,0.162945881485939,2.0,1.1851469278335571,9.0,18.0,4.0,3.0,0.3040952384471893,0.1177896335721015,-5.417953014373779
VOSOOOZZVWUZSG-UHFFFAOYSA-N,VOSOOOZZVWUZSG,O=C(c1ccco1)N1CCCC(Nc2ccc3c(c2)OCCO3)C1,geom_drugs,True,batch2,-5.845886707305908,0.2419804483652115,3.0353474617004395,3.969170331954956,2.449430465698242,1.0557132959365845,1.0,1.0,0.5833333134651184,1.0,2.0748631954193115,0.0,0.0,7.318295955657959,0.1464118957519531,0.0,0.6695806980133057,0.0,0.0,2.0,23.0,3.0,3.0,0.0328333340585231,0.1774200499057769,-5.845886707305908
VOSYHOZJDBJOCD-UHFFFAOYSA-O,VOSYHOZJDBJOCD,OC(COc1ccc(Cl)cc1)CN1CC[NH+](c2ccccc2)CC1,geom_drugs,True,batch2,-6.815685272216797,0.2816397547721863,3.1702868938446045,3.6883065700531006,1.9160057306289675,1.157132625579834,1.0,1.0,0.5416666865348816,1.0,1.6276741027832031,0.0,0.0920838639140129,2.637939929962158,0.7328870892524719,0.0996513590216636,1.0,0.0,0.0,5.0,26.0,2.0,3.0,0.0,0.1801209449768066,-6.815685272216797
VOSZCQSSTYCCLM-UHFFFAOYSA-N,VOSZCQSSTYCCLM,CCCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1,geom_drugs,True,batch2,-5.668210029602051,0.2514754831790924,2.43980073928833,3.4541234970092773,2.44345498085022,1.0700215101242063,1.0,1.0,0.6363636255264282,0.0,2.1750926971435547,0.0,0.0,6.64483642578125,0.3077510893344879,0.0,0.627549409866333,0.0,0.0,5.0,21.0,3.0,2.0,0.0,0.2034992575645446,-5.668210029602051
VOTNDVPENZDXTQ-UHFFFAOYSA-N,VOTNDVPENZDXTQ,COc1ccc(NCC(=O)Nc2ccccc2C#N)cc1Cl,geom_drugs,True,batch2,-6.068107604980469,0.2375239431858062,4.016915798187256,4.133827209472656,1.6769771575927734,0.9842007160186768,1.0,0.8852009773254395,0.5,2.0,1.8754833936691284,0.0,0.0,5.632236957550049,0.3397837579250335,0.0,0.8834955096244812,0.0,0.0,3.0,17.0,2.0,3.0,0.0943333357572555,0.2274284660816192,-6.068107604980469
VOVYNYYSTPBOTG-UHFFFAOYSA-O,VOVYNYYSTPBOTG,COCCC[NH2+]CCOCCOc1ccc(C)cc1[N+](=O)[O-],geom_drugs,True,batch2,-4.8937296867370605,0.279609739780426,1.5813475847244265,1.103472113609314,1.913556456565857,1.0733476877212524,1.0,1.0,0.7272727489471436,0.0,2.180216312408448,0.0,0.0627414137125015,1.7735469341278076,0.7311038374900818,0.1043461561203002,1.0,0.0,0.0,9.0,21.0,6.0,3.0,0.3919999897480011,0.1592147499322891,-4.8937296867370605
VOXDILDMGONGDK-UHFFFAOYSA-N,VOXDILDMGONGDK,OCC(Cc1ccccc1)NCc1ccccc1C(F)(F)F,geom_drugs,True,batch2,-6.470636367797852,0.281907171010971,2.8204312324523926,3.960577964782715,2.480600118637085,0.9866093397140504,1.0,1.0,0.6363636255264282,1.0,1.7951326370239258,0.0,0.0770829617977142,3.2265539169311523,0.4609149396419525,0.077096551656723,0.8447485566139221,0.0,0.0,9.0,21.0,1.0,2.0,0.0,0.1877742856740951,-6.470636367797852
VOYDTAYYIPWMPR-VCHYOVAHSA-O,VOYDTAYYIPWMPR,[NH3+]CCCCCC(=O)N/N=C/c1coc2ccccc2c1=O,geom_drugs,True,batch2,-5.926982879638672,0.2462319731712341,1.3046573400497437,2.615041255950928,2.868071794509888,0.9978781342506408,1.0,0.9889147877693176,0.7727272510528564,1.0,2.059385299682617,0.0,0.0006663106614723,7.561470031738281,0.0,0.1548959612846374,1.0,0.0,0.0,3.0,16.0,5.0,1.0,0.5459722280502319,0.358576089143753,-5.926982879638672
VWPOSFSPZNDTMJ-UCWKZMIHSA-N,VWPOSFSPZNDTMJ,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,geom_drugs,True,batch2,-6.336194038391113,0.2419476211071014,0.6405894160270691,1.772425889968872,3.2931935787200928,1.0884301662445068,1.0,1.0,0.7272727489471436,2.0,1.744673252105713,0.0,0.0243349503725767,4.999536514282227,0.0,0.1093598380684852,0.4752338528633117,0.0,0.0,7.0,26.0,3.0,4.0,0.2195000052452087,0.2062303572893142,-6.336194038391113
VWPOSFSPZNDTMJ-UHFFFAOYSA-N,VWPOSFSPZNDTMJ,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,geom_drugs,True,batch2,-6.294431686401367,0.2489738762378692,1.0444538593292236,2.190025329589844,2.7522222995758057,1.0886595249176023,1.0,1.0,0.7727272510528564,3.0,1.7689248323440552,0.0,0.0621820762753486,4.8673014640808105,0.3606863617897033,0.1245914995670318,0.5618714094161987,0.0,0.0,12.0,25.0,4.0,5.0,0.2926666736602783,0.2948885560035705,-6.294431686401367
VWPOSFSPZNDTMJ-YUELXQCFSA-N,VWPOSFSPZNDTMJ,CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2,geom_drugs,True,batch2,-6.248826503753662,0.2180430293083191,1.020528793334961,1.5038158893585205,3.014376163482666,1.0909247398376465,1.0,1.0,0.7272727489471436,4.0,1.6383641958236694,0.0,0.015775142237544,5.471301555633545,0.0,0.114581361413002,0.2453564256429672,0.0,0.0,10.0,26.0,3.0,5.0,0.2195000052452087,0.2117249071598053,-6.248826503753662
VWPRTGACFYIKHQ-LJQANCHMSA-N,VWPRTGACFYIKHQ,CC(C)C[C@@H](CC#N)N1CCN(CCc2ccccc2)CCC1=O,geom_drugs,True,batch2,-5.439949989318848,0.2700388133525848,3.53760838508606,4.636757850646973,1.9567049741744995,1.2052186727523804,1.0,1.0,0.5416666865348816,0.0,2.2005231380462646,0.0,0.044401079416275,3.296384572982788,0.0,0.0890086442232132,0.9373555183410645,0.0,0.0,7.0,27.0,1.0,1.0,0.0,0.1829322725534439,-5.439949989318848
VWRFFODMCGNFPU-FWILJLHHSA-N,VWRFFODMCGNFPU,N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCOCC1,geom_drugs,True,batch2,-4.350802421569824,0.249571606516838,2.945211410522461,4.044697284698486,2.4978482723236084,0.9460071921348572,0.942353904247284,0.6201061010360718,0.5454545617103577,0.0,2.1407220363616943,0.0,0.0,1.173125147819519,0.7423045635223389,0.0,1.0,0.0,0.0,4.0,11.0,5.0,0.0,0.6262962818145752,0.1336675137281417,-4.350802421569824
VWRKADXAGIKCOW-UHFFFAOYSA-N,VWRKADXAGIKCOW,CCCN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,geom_drugs,True,batch2,-4.796387672424316,0.3070563077926636,0.8088825345039368,2.1318368911743164,3.011202812194824,1.039541244506836,1.0,1.0,0.7727272510528564,0.0,2.26056170463562,0.0,0.1207205429673194,3.410414934158325,0.4694381952285766,0.1220641732215881,0.4433578550815582,0.0,0.0,9.0,23.0,5.0,3.0,0.0,0.1186150461435318,-4.796387672424316
VWTGBDHTFWRGOE-UHFFFAOYSA-N,VWTGBDHTFWRGOE,CCSc1nnc(NC(NC(C)=O)(C(F)(F)F)C(F)(F)F)s1,geom_drugs,True,batch2,-5.192837238311768,0.2316474914550781,3.8569467067718506,4.628225326538086,1.59656822681427,0.930752694606781,0.9347457885742188,0.5491969585418701,0.5,2.0,1.8610762357711792,0.0,0.000827100186143,6.108755588531494,0.2044998407363891,0.0137155847623944,0.6067411303520203,0.0,0.0,5.0,11.0,3.0,0.0,0.0690999999642372,0.1712172776460647,-5.192837238311768
VWVVFKWZQCSTGM-XDJHFCHBSA-N,VWVVFKWZQCSTGM,COc1ccc(C(=O)/C(C#N)=N/Nc2cccc([N+](=O)[O-])c2)cc1,geom_drugs,True,batch2,-5.5750226974487305,0.2556033432483673,1.4535142183303833,3.0984771251678467,2.8287370204925537,1.001089572906494,1.0,0.8892095685005188,0.625,0.0,2.308581829071045,0.0,0.0,7.142024040222168,0.1542206406593322,0.0,0.4852772355079651,0.0,0.0,3.0,13.0,4.0,1.0,0.4801666736602783,0.1525741070508957,-5.5750226974487305
VWWIRGYCRUALOU-UHFFFAOYSA-N,VWWIRGYCRUALOU,CCN(CC)CCCNc1cc(C)nc2cc(-c3cccs3)nn12,geom_drugs,True,batch2,-5.064849853515625,0.2033869177103042,4.234611511230469,4.632277011871338,1.8022396564483645,1.1739068031311035,0.8921522498130798,0.6201061010360718,0.4583333432674408,2.0,1.9027528762817385,0.0,0.0004807212681043,7.589942932128906,0.2696449160575866,0.1189352050423622,1.0,0.0,0.0,3.0,11.0,3.0,1.0,0.0,0.1454244405031204,-5.064849853515625
VWXKCNXFPMJERX-UHFFFAOYSA-N,VWXKCNXFPMJERX,O=C(O)CC(C(=O)Nc1ccc(Cl)cc1)N1CCCCCC1,geom_drugs,True,batch2,-4.740501403808594,0.2478326857089996,3.582582712173462,4.431593894958496,2.474783420562744,1.0517276525497437,1.0,0.8333140015602112,0.5454545617103577,1.0,1.692779779434204,0.0,0.0126366214826703,5.698729991912842,0.0,0.1203806549310684,0.6797723770141602,0.0,0.0,1.0,15.0,3.0,2.0,0.096400000154972,0.1913594603538513,-4.740501403808594
VWYDMQYRJUYHGN-UHFFFAOYSA-N,VWYDMQYRJUYHGN,CCOC(=O)CNC(=S)N1CCn2c(nc3ccccc32)C1,geom_drugs,True,batch2,-5.011473178863525,0.2758316397666931,2.618467330932617,1.301353931427002,2.019563913345337,1.0046164989471436,1.0,0.7976417541503906,0.6363636255264282,1.0,1.983896255493164,0.0,0.0679359510540962,1.8625138998031616,0.6710714101791382,0.1062487065792083,1.0,1.0,0.4523287117481231,6.0,16.0,5.0,3.0,0.0,0.0682395547628402,-5.011473178863525
VWYPUMCAQAMYSF-UHFFFAOYSA-N,VWYPUMCAQAMYSF,CC(=O)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2,geom_drugs,True,batch2,-5.679567813873291,0.2482999414205551,4.4402337074279785,5.093921661376953,1.4530044794082642,0.9784085750579834,1.0,0.9192217588424684,0.5454545617103577,1.0,2.051112651824951,0.0,0.0,4.72431230545044,0.4705580472946167,0.0,1.0,0.0,0.0,2.0,17.0,2.0,1.0,0.0,0.1507139950990677,-5.679567813873291
VWZKGYZGFLEAQU-WQRHYEAKSA-N,VWZKGYZGFLEAQU,C/C(=N/NC(=S)Nc1ccccc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch2,-5.527404308319092,0.1940709054470062,4.972436904907227,5.460982322692871,2.807269096374512,0.9748530387878418,0.8210479021072388,0.6460495591163635,0.409090906381607,2.0,1.995465517044068,0.0,0.0,9.765613555908203,0.1665525734424591,0.0,0.4807350039482116,0.0,0.0,4.0,12.0,1.0,1.0,0.0,0.2264521420001983,-5.527404308319092
VXAOCJDHJHXWDW-UHFFFAOYSA-N,VXAOCJDHJHXWDW,N#CCCN(Cc1ccncc1)C(=S)NC1CC2C=CC1C2,geom_drugs,True,batch2,-5.904513359069824,0.2522176504135132,0.3769464194774627,1.422248601913452,3.3166069984436035,1.050093173980713,1.0,1.0,0.9090909361839294,0.0,2.126842498779297,0.0,0.0,0.9675133228302002,0.8452622890472412,0.0,1.0,1.0,0.687414288520813,15.0,26.0,4.0,2.0,0.0,0.5826093554496765,-5.904513359069824
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VXBCUHXGLOKWBX-CAOOACKPSA-N,VXBCUHXGLOKWBX,COc1cc(/C=N/NC(=S)Nc2cccnc2)cc(OC)c1O,geom_drugs,True,batch2,-4.371518611907959,0.2536754310131073,1.5473275184631348,2.790356397628784,2.803612470626831,1.0240859985351562,1.0,0.7935730814933777,0.5652173757553101,0.0,2.2782888412475586,0.0,0.0,8.047455787658691,0.2698335349559784,0.0,0.4719034731388092,1.0,0.2721689939498901,4.0,14.0,3.0,2.0,0.2000000029802322,0.1389734745025634,-4.371518611907959
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WKCNFVFYXDSETL-UHFFFAOYSA-N,WKCNFVFYXDSETL,CCNS(=O)(=O)c1ccc(NC(=S)N2CCc3ccccc32)cc1,geom_drugs,True,batch2,-4.489264965057373,0.2505291104316711,3.6255886554718018,4.657806873321533,2.519855737686157,1.1167885065078735,1.0,0.8235852122306824,0.5416666865348816,0.0,2.4012720584869385,0.0,0.0,1.9499542713165283,0.1371399611234665,0.0,0.868715226650238,0.0,0.0,7.0,17.0,4.0,1.0,0.019200000911951,0.1593631356954574,-4.489264965057373
WKECCAYUGXRFSS-UHFFFAOYSA-N,WKECCAYUGXRFSS,CN(C)c1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1,geom_drugs,True,batch2,-5.42904806137085,0.2454253882169723,3.1451504230499268,3.207000255584717,1.3846958875656128,1.002896070480347,1.0,0.8714034557342529,0.5909090638160706,1.0,1.9263471364974976,0.0,0.0,3.475085973739624,0.0,0.0,0.3412114977836609,0.0,0.0,7.0,17.0,4.0,1.0,0.019200000911951,0.2068051397800445,-5.42904806137085
WKEKXOFWVFGEEK-UHFFFAOYSA-N,WKEKXOFWVFGEEK,CN(C)N1C(N)=C(C#N)C(c2ccsc2)C2=C1CC(C)(C)CC2=O,geom_drugs,True,batch2,-4.140410423278809,0.1239012405276298,5.689257621765137,4.72308349609375,-0.7994535565376282,1.1342796087265017,0.5341983437538147,0.4466391503810882,0.25,1.0,1.828335642814636,0.0,0.0,6.712464809417725,0.0,0.0,0.443800538778305,0.0,0.0,3.0,8.0,0.0,1.0,0.0,0.2378857284784317,-4.140410423278809
WKEMJKQOLOHJLZ-UHFFFAOYSA-N,WKEMJKQOLOHJLZ,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,geom_drugs,True,batch2,-5.724486827850342,0.2634331583976745,0.7207738757133484,2.074821949005127,2.8012053966522217,1.120200753211975,1.0,0.94516521692276,0.6521739363670349,1.0,2.0735955238342285,0.0,0.0509868375957012,4.912086009979248,0.5952391624450684,0.1060994938015937,0.5595092177391052,0.0,0.0,6.0,18.0,4.0,1.0,0.0,0.1827357709407806,-5.724486827850342
WKKFXMPDENJIDJ-UHFFFAOYSA-N,WKKFXMPDENJIDJ,Cc1ccccc1N1C(S)=C(C#N)C(=O)NC1c1cccs1,geom_drugs,True,batch2,-3.9484262466430655,0.1116860434412956,5.535683155059815,5.964359283447266,1.3121356964111328,0.9919999837875366,0.46043661236763,0.3728773891925812,0.2272727340459823,1.0,1.813892602920532,0.0,0.0,7.823627471923828,0.0,0.0,0.1358668953180313,0.0,0.0,3.0,7.0,0.0,0.0,0.0,0.1812007576227188,-3.9484262466430655
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WKQQZDFBNJSZSM-DEDYPNTBSA-N,WKQQZDFBNJSZSM,COc1cccc(/C=N/NC(=S)NCCc2ccccc2)c1OC,geom_drugs,True,batch2,-5.366456508636475,0.2503567039966583,3.9314701557159424,4.251580238342285,2.2548716068267822,1.133677363395691,1.0,0.9232904314994812,0.5416666865348816,0.0,2.1817901134490967,0.0,0.0,5.448773384094238,0.0,0.0,0.2133188545703888,0.0,0.0,10.0,19.0,4.0,3.0,0.0,0.245584487915039,-5.366456508636475
WKWPTCYYFNTFGC-UHFFFAOYSA-N,WKWPTCYYFNTFGC,CCOC(=O)C(C(=O)NCCCN1CCOCC1)C1CCCCC1,geom_drugs,True,batch2,-4.814344882965088,0.2670059502124786,1.211431860923767,2.563251256942749,3.045238256454468,1.2191828489303589,1.0,1.0,0.75,0.0,2.123386859893799,0.0,0.0377023443579673,2.8936171531677246,0.0,0.0771951898932457,0.9592008590698242,0.0,0.0,9.0,28.0,6.0,3.0,0.1311666667461395,0.2252591103315353,-4.814344882965088
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WMYFDIZMEHJOSO-UHFFFAOYSA-N,WMYFDIZMEHJOSO,CCOc1ccc(CN(C)CC(=O)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch2,-4.783326625823975,0.2504217624664306,0.6818464398384094,1.2671175003051758,2.749799489974976,1.1265662908554075,1.0,1.0,0.625,0.0,2.180676221847534,0.0,0.0,3.115130424499512,0.5169351696968079,0.0,0.7502662539482117,0.0,0.0,12.0,24.0,3.0,2.0,0.0,0.0909181162714958,-4.783326625823975
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WNBMZXFIUBSYBJ-UHFFFAOYSA-N,WNBMZXFIUBSYBJ,COc1ccc(NC(=S)NCC(c2ccco2)N2CCCC2)cc1,geom_drugs,True,batch2,-4.403411865234375,0.2403041422367096,3.9962780475616455,5.257486343383789,2.6047182083129883,1.1432545185089111,1.0,0.7716982960700989,0.5,1.0,2.0610241889953613,0.0,4.555822670226917e-05,8.599506378173828,0.0,0.133359745144844,1.0,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.2173198759555816,-4.403411865234375
WNDKCRWZRUACHJ-CAPFRKAQSA-N,WNDKCRWZRUACHJ,CCC12CN3CCN(CC(C3)/C1=N\NC(=O)Nc1ccccc1)C2,geom_drugs,True,batch2,-6.671960353851318,0.2671132087707519,3.4926857948303223,4.310984611511231,2.688352108001709,1.108759880065918,1.0,1.0,0.625,2.0,1.7818342447280884,0.0,0.0810619220137596,3.1602132320404053,0.5369405746459961,0.0810940042138099,1.0,0.0,0.0,11.0,29.0,4.0,2.0,0.0,0.315020889043808,-6.671960353851318
WNFFLNGHQAIDAE-JXMROGBWSA-N,WNFFLNGHQAIDAE,Cc1ccc(-c2ccc(/C=C(\C#N)C(N)=S)o2)c([N+](=O)[O-])c1,geom_drugs,True,batch2,-6.723756790161133,0.2527704834938049,1.4508750438690186,1.2437721490859983,3.1227710247039795,0.9518566131591796,1.0,1.0,0.7272727489471436,1.0,1.9575990438461304,0.0,0.0,2.979104995727539,0.5975446105003357,0.0,1.0,0.0,0.0,6.0,19.0,4.0,2.0,0.5121111273765564,0.1525119990110397,-6.723756790161133
WNFUAZRMXKLYNR-UHFFFAOYSA-N,WNFUAZRMXKLYNR,COc1nc(NCc2cccnc2)nc(NC2CCCCC2)n1,geom_drugs,True,batch2,-5.17945671081543,0.233837679028511,4.299388408660889,3.349872350692749,0.2006828635931015,1.052186369895935,0.9439191222190856,0.6719930768013,0.47826087474823,1.0,2.082029104232788,0.0,0.0127364359796047,5.494312763214111,0.4324033558368683,0.047485988587141,1.0,1.0,0.8198504447937012,9.0,13.0,4.0,2.0,0.236666664481163,0.1932661384344101,-5.17945671081543
WNGMMASCGYTXRK-UHFFFAOYSA-N,WNGMMASCGYTXRK,COc1ccccc1C(=O)Nc1ccnn1C1CCN(C)CC1,geom_drugs,True,batch2,-5.002065658569336,0.2601639926433563,4.524864673614502,5.961813449859619,2.308171510696411,1.0525304079055786,1.0,1.0,0.52173912525177,1.0,1.990414261817932,0.0,0.040115837007761,0.9246344566345216,0.8718457221984863,0.1463635116815567,1.0,0.0,0.0,6.0,22.0,3.0,1.0,0.0,0.1425752192735672,-5.002065658569336
WNIARGDFPKEWGV-UHFFFAOYSA-N,WNIARGDFPKEWGV,O=C1CC(NCCc2ccccc2)C(=O)N1CCc1ccccc1,geom_drugs,True,batch2,-6.433140754699707,0.2914111018180847,1.4882354736328125,1.0723998546600342,1.990370512008667,1.109304666519165,1.0,1.0,0.6666666865348816,1.0,1.9385191202163696,0.0,0.1128523275256156,2.215534925460815,0.916822075843811,0.1437927335500717,1.0,1.0,0.5284159183502197,11.0,24.0,4.0,1.0,0.0,0.136355385184288,-6.433140754699707
WNIDXAKKFOKNEF-UHFFFAOYSA-N,WNIDXAKKFOKNEF,CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O,geom_drugs,True,batch2,-4.25187349319458,0.29610475897789,4.07560396194458,5.111326217651367,2.298309326171875,1.07905375957489,0.9652140140533448,0.598231315612793,0.52173912525177,0.0,2.137089967727661,0.0,0.1190704852342605,2.7139217853546143,0.6705971360206604,0.1263156235218048,1.0,0.0,0.0,5.0,12.0,6.0,5.0,0.6705714464187622,0.2119511663913726,-4.25187349319458
WNIGTOIARPHNCO-UHFFFAOYSA-N,WNIGTOIARPHNCO,CC1CCN(c2ccccc2NC(=S)NC(=O)c2cccs2)CC1,geom_drugs,True,batch2,-4.743915557861328,0.2302745580673217,4.574295997619629,3.4109158515930176,-0.5284819602966309,1.1446021795272827,1.0,1.0,0.4166666567325592,2.0,1.9728953838348389,0.0,0.0,6.800041675567627,0.69260573387146,0.0,0.3717634081840515,0.0,0.0,7.0,22.0,1.0,2.0,0.0,0.0960118696093559,-4.743915557861328
WNIHCDKRHQZZIR-RGVLZGJSSA-N,WNIHCDKRHQZZIR,NC(=S)N/N=C/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1,geom_drugs,True,batch2,-5.7918806076049805,0.2420175671577453,0.5900388360023499,2.298438310623169,3.0933964252471924,1.054795742034912,1.0,1.0,0.7272727489471436,1.0,1.908717513084412,0.0,0.0,5.13947057723999,0.4982741475105285,0.0,0.5459159016609192,0.0,0.0,5.0,28.0,1.0,1.0,0.0,0.1873080432415008,-5.7918806076049805
WNOUQOQYGRWTRQ-UHFFFAOYSA-N,WNOUQOQYGRWTRQ,CCOC(=O)C1CCCCN1Cc1cccc(C(F)(F)F)c1,geom_drugs,True,batch2,-5.528814792633057,0.2499107718467712,3.665370464324951,4.8216328620910645,2.217866897583008,1.0056774616241455,0.9496542811393738,0.9496542811393738,0.5,0.0,2.29133939743042,0.0,0.0163028482347726,4.667865753173828,0.2148347198963165,0.0558765232563018,0.1589589118957519,0.0,0.0,3.0,19.0,0.0,0.0,0.0,0.2452643364667892,-5.528814792633057
WNRBNUFQXLAHRP-UHFFFAOYSA-O,WNRBNUFQXLAHRP,COc1ccc(OC)c(C[NH2+]Cc2ccc3c(c2)OCO3)c1,geom_drugs,True,batch2,-5.418068885803223,0.2922435998916626,3.4559996128082275,4.647172451019287,2.543203115463257,0.9960143566131592,1.0,0.949233889579773,0.5454545617103577,2.0,1.822975397109985,0.0,0.1246958971023559,3.934162616729736,0.5197829008102417,0.1426831781864166,1.0,0.0,0.0,6.0,20.0,3.0,3.0,0.0,0.1296692639589309,-5.418068885803223
WNTHALUWFGDVKG-YBEGLDIGSA-N,WNTHALUWFGDVKG,CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)NC1=S,geom_drugs,True,batch2,-6.3966875076293945,0.2421338707208633,2.546572208404541,2.7198336124420166,1.6107640266418457,1.0520143508911133,1.0,1.0,0.6666666865348816,1.0,1.9116836786270144,0.0,0.0,6.18900203704834,0.5742084383964539,0.0,0.4482729434967041,1.0,0.899308979511261,5.0,25.0,1.0,2.0,0.0,0.2334612309932708,-6.3966875076293945
WNTLCXGICFIALY-UHFFFAOYSA-N,WNTLCXGICFIALY,COc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1OC,geom_drugs,True,batch2,-5.727334022521973,0.2504075765609741,0.8466140031814575,2.582599639892578,2.8657917976379395,1.1280286312103271,1.0,1.0,0.6666666865348816,0.0,2.2366244792938232,0.0,0.0,2.807718276977539,0.0,0.0,0.5987794995307922,0.0,0.0,9.0,22.0,3.0,4.0,0.0,0.1476608365774154,-5.727334022521973
WNVXTUXCKWQQPF-UHFFFAOYSA-N,WNVXTUXCKWQQPF,COc1cc(CN2CCN(CC3CC3)CC2CCO)cc(OC)c1,geom_drugs,True,batch2,-4.601432800292969,0.2648983597755432,4.107911109924316,4.785236358642578,1.988781213760376,1.1980215311050415,1.0,1.0,0.4583333432674408,1.0,2.0832300186157227,0.0,0.0551725029945373,3.9005820751190186,0.0,0.1247504949569702,0.5502256751060486,0.0,0.0,6.0,23.0,2.0,2.0,0.0,0.1462479084730148,-4.601432800292969
WNVZIYIMNYHBCL-UHFFFAOYSA-O,WNVZIYIMNYHBCL,CC(NCC(c1ccco1)[NH+]1CCCCC1)C(=O)NC1CCCC1,geom_drugs,True,batch2,-5.007410526275635,0.2810325920581817,2.072149515151977,3.4549906253814697,2.173414468765259,1.2142221927642822,1.0,1.0,0.5833333134651184,2.0,1.8891754150390625,0.0,0.1133042052388191,3.177544593811035,0.729825496673584,0.1133184880018234,1.0,0.0,0.0,6.0,23.0,4.0,3.0,0.0,0.1800714135169983,-5.007410526275635
WNZBKSSIQSMONM-UHFFFAOYSA-N,WNZBKSSIQSMONM,O=C(Cc1ccccc1F)Nc1ccccc1N1CCCC1,geom_drugs,True,batch2,-5.725794792175293,0.2564079165458679,2.7851412296295166,3.971981287002564,2.072328805923462,0.9934910535812378,1.0,0.9698926210403442,0.5909090638160706,0.0,2.321141004562378,0.0,0.0,3.0917463302612305,0.5268902778625488,0.0,0.7461918592453003,0.0,0.0,0.0,18.0,2.0,1.0,0.0,0.135213702917099,-5.725794792175293
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XDZQSTONOMEUCL-UHFFFAOYSA-N,XDZQSTONOMEUCL,CCN(CC)c1ccc(C=Nc2cc(C)ccc2C)c(O)c1,geom_drugs,True,batch2,-5.390336513519287,0.2630500793457031,3.683128595352173,4.162576675415039,1.2323307991027832,1.0678709745407104,1.0,1.0,0.6363636255264282,1.0,2.0997860431671143,0.0,0.0477932840585708,5.1651225090026855,0.3535195887088775,0.125500738620758,1.0,0.0,0.0,13.0,25.0,3.0,2.0,0.0,0.2800943553447723,-5.390336513519287
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XEFMMWPTSSNCKI-UHFFFAOYSA-N,XEFMMWPTSSNCKI,CCCCn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch2,-6.647964000701904,0.2547993063926697,1.7709373235702517,3.2467215061187744,2.2631874084472656,1.0447311401367188,1.0,0.9232904314994812,0.7272727489471436,2.0,1.6829161643981934,0.0,0.0496269240975379,2.059158563613892,0.8836159706115723,0.0687112733721733,1.0,0.0,0.0,7.0,19.0,7.0,2.0,0.4076041579246521,0.2075676918029785,-6.647964000701904
XEFUKNADIZATHN-UHFFFAOYSA-N,XEFUKNADIZATHN,O=C(c1ccc(Br)o1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch2,-6.875655651092529,0.2677560150623321,3.6601154804229736,3.95609450340271,1.1796194314956665,1.148444414138794,1.0,1.0,0.5833333134651184,0.0,2.2488369941711426,0.0,0.0389020815491676,4.439177989959717,0.0,0.1142153367400169,0.3273167908191681,0.0,0.0,7.0,32.0,1.0,0.0,0.0,0.1519002467393875,-6.875655651092529
XEGHGNFNAIFRBX-RQZCQDPDSA-N,XEGHGNFNAIFRBX,CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(/C=N/O)cc2)n1,geom_drugs,True,batch2,-4.839746475219727,0.2727859616279602,3.107733249664306,3.930717468261719,1.889495611190796,1.1053190231323242,1.0,0.7935730814933777,0.5416666865348816,0.0,2.1337270736694336,0.0,0.0491097755730152,1.6775764226913452,0.3395096659660339,0.0876631364226341,1.0,1.0,0.2796963453292846,3.0,14.0,4.0,3.0,0.3712500035762787,0.1648339182138443,-4.839746475219727
XEHXNBGDGSEOEB-UHFFFAOYSA-N,XEHXNBGDGSEOEB,CCOc1ccc2[nH]c3c(NCCN(C)C)ncnc3c2c1,geom_drugs,True,batch2,-5.888607025146484,0.2469296902418136,2.0356605052948,2.022728204727173,3.262270212173462,1.0095770359039309,1.0,0.9410965442657472,0.6818181872367859,2.0,1.9766461849212649,0.0,0.0269351210445165,5.66290807723999,0.3518355190753937,0.1227205842733383,0.3832601904869079,0.0,0.0,2.0,16.0,4.0,3.0,0.0674444437026977,0.1696825474500656,-5.888607025146484
XEJPUTVMAYCWFS-UHFFFAOYSA-N,XEJPUTVMAYCWFS,N/C(=N\OC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-5.119706630706787,0.2437392920255661,4.121185779571533,4.959259033203125,2.639742851257324,0.9288601875305176,0.942353904247284,0.6201061010360718,0.5454545617103577,1.0,1.964585423469544,0.0,0.0001493421877967,7.703495979309082,0.1479440629482269,0.0475604273378849,0.2218723148107528,0.0,0.0,4.0,11.0,5.0,1.0,0.5692856907844543,0.335399329662323,-5.119706630706787
XEJRWXMQAKGFLB-UHFFFAOYSA-O,XEJRWXMQAKGFLB,Cc1ccc(NC(=O)CNCC(c2ccccc2)[NH+](C)C)cc1F,geom_drugs,True,batch2,-5.665240287780762,0.2081031650304794,4.473989009857178,5.268209934234619,2.6971280574798584,1.1500788927078247,0.9397734999656676,0.7964256405830383,0.4583333432674408,3.0,1.9183825254440308,0.0,0.0064877602271735,6.277907371520996,0.0,0.1385793685913086,0.2800657451152801,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.1113739982247352,-5.665240287780762
XEKRZNSFMBRTQC-CXUHLZMHSA-N,XEKRZNSFMBRTQC,CCC(C)n1c(O)c(/C=N/Nc2ccccc2)c(=O)[nH]c1=S,geom_drugs,True,batch2,-7.072610855102539,0.2444028854370117,0.3162824511528015,1.6807113885879517,3.2055797576904297,1.0143942832946775,1.0,0.86733478307724,0.7272727489471436,1.0,1.998778343200684,0.0,0.0,1.7277709245681765,0.5590949058532715,0.0,1.0,0.0,0.0,7.0,15.0,6.0,2.0,0.3734999895095825,0.2316050380468368,-7.072610855102539
XEMBTCUNACMZFD-CIAFOILYSA-N,XEMBTCUNACMZFD,C/C(=N\Nc1cc(N2CCOCC2)nc(C)n1)c1ccc(F)cc1,geom_drugs,True,batch2,-4.671458721160889,0.2514353096485138,4.970607280731201,5.523305416107178,1.0727401971817017,1.071340560913086,1.0,0.8235852122306824,0.5416666865348816,0.0,2.130444526672364,0.0,0.0,5.310398101806641,0.3939424753189087,0.0,1.0,0.0,0.0,5.0,17.0,5.0,2.0,0.036666665226221,0.2552360892295837,-4.671458721160889
XENZICQEFWMILM-UHFFFAOYSA-O,XENZICQEFWMILM,CC(=O)OC1(c2ccccc2)CC(C(C)(C)C)C[NH+](C(C)(C)C)C1,geom_drugs,True,batch2,-4.440532684326172,0.1847763210535049,4.943148612976074,5.038603782653809,0.8704628944396973,1.2488315105438232,0.7716982960700989,0.7457547783851624,0.3333333432674408,1.0,1.895613670349121,0.0,0.0040765614248812,5.903943061828613,0.1725577116012573,0.0507153235375881,0.4474869966506958,0.0,0.0,6.0,13.0,0.0,1.0,0.0,0.2110430598258972,-4.440532684326172
XEOXDSOKCNKLDD-UHFFFAOYSA-N,XEOXDSOKCNKLDD,CC(C)CCc1noc(CN(CC2CCC2)CC2CCCO2)n1,geom_drugs,True,batch2,-4.087098121643066,0.2608461380004883,3.328176021575928,4.118523597717285,1.969334602355957,1.1787240505218506,1.0,0.9792460799217224,0.52173912525177,0.0,2.2463936805725098,0.0,0.0238422099500894,5.180697441101074,0.1114609166979789,0.1271535158157348,0.4727829098701477,0.0,0.0,11.0,23.0,4.0,2.0,0.0,0.133343368768692,-4.087098121643066
XERPTSKCMYOKHU-UHFFFAOYSA-N,XERPTSKCMYOKHU,COc1ccc(NC(=S)NNC(=O)c2ccoc2C)cc1OC,geom_drugs,True,batch2,-4.494874477386475,0.2528537809848785,3.562844038009644,4.237706184387207,2.094313144683838,1.0373046398162842,1.0,0.6460495591163635,0.52173912525177,0.0,2.3380887508392334,0.0,0.0,3.155832290649414,0.0,0.0,0.4877066314220428,0.0,0.0,5.0,12.0,5.0,2.0,0.2947618961334228,0.2216838151216507,-4.494874477386475
XERWQCPOJHSZRL-UHFFFAOYSA-N,XERWQCPOJHSZRL,O=C1CCCN2N=C(SCC(=O)Nc3ccc(Cl)cc3)SC2=N1,geom_drugs,True,batch2,-5.8366289138793945,0.2426047027111053,2.964141607284546,3.6914029121398926,2.6385066509246826,1.0419784784317017,1.0,0.7716982960700989,0.6086956262588501,1.0,1.846676468849182,0.0,0.0,2.579958200454712,0.6123773455619812,0.0,1.0,0.0,0.0,7.0,15.0,4.0,1.0,0.1570000052452087,0.1498629003763198,-5.8366289138793945
XERZTOFMLGWVAB-LICLKQGHSA-N,XERZTOFMLGWVAB,CC(=O)Oc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,geom_drugs,True,batch2,-3.432666778564453,0.2575685977935791,2.476068019866944,1.7578046321868896,1.544986605644226,1.020387053489685,1.0,0.7935730814933777,0.5833333134651184,1.0,2.0764365196228027,0.0,0.0302865840494632,4.4076080322265625,0.4848113656044006,0.043609894812107,1.0,0.0,0.0,5.0,14.0,5.0,1.0,0.4427380859851837,0.1372011005878448,-3.432666778564453
XETWQHTVTAHKID-UHFFFAOYSA-N,XETWQHTVTAHKID,O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1F,geom_drugs,True,batch2,-5.370155811309815,0.2592845261096954,3.869032144546509,3.139698982238769,0.3066170513629913,0.9414480328559875,1.0,0.845880389213562,0.6086956262588501,1.0,1.8530778884887693,0.0,0.0095394542440772,3.3103132247924805,0.4265769720077514,0.0095685198903083,0.4803762137889862,0.0,0.0,11.0,14.0,2.0,1.0,0.0,0.2536422908306122,-5.370155811309815
XEVPXCAIPMAMQH-UHFFFAOYSA-N,XEVPXCAIPMAMQH,COc1ccc(N2C(=O)CC(NNc3ccccc3)C2=O)cc1,geom_drugs,True,batch2,-7.332759380340576,0.2456062138080597,1.3613395690917969,2.3058815002441406,3.3427579402923584,1.001060962677002,1.0,0.9192217588424684,0.6521739363670349,1.0,1.7803863286972046,0.0,0.0,2.1261935234069824,0.1389416605234146,0.0,0.7764414548873901,0.0,0.0,2.0,17.0,5.0,2.0,0.1481944471597671,0.1931475549936294,-7.332759380340576
XEWHYZLUJBINKU-UHFFFAOYSA-N,XEWHYZLUJBINKU,CCOc1ccc(C(C)NC(=S)NC2CCCCC2)cc1OCC,geom_drugs,True,batch2,-5.317747116088867,0.2400277554988861,3.650684118270874,4.797722339630127,2.884552478790283,1.2322293519973757,1.0,1.0,0.625,1.0,2.0592401027679443,0.0,0.0,7.131871223449707,0.0004334784171078,0.0,0.4309967756271362,0.0,0.0,11.0,27.0,3.0,2.0,0.0,0.1785895228385925,-5.317747116088867
XEWJCFLARQNHTH-UHFFFAOYSA-N,XEWJCFLARQNHTH,Cc1ccc(NC(=S)N2CCCC(c3ccccc3)=N2)cc1,geom_drugs,True,batch2,-4.895718097686768,0.2532462477684021,4.549808979034424,5.862900733947754,2.8278653621673584,1.0306236743927002,1.0,0.8714034557342529,0.5454545617103577,0.0,2.161187171936035,0.0,0.0,4.747415542602539,0.2259209752082824,0.0,1.0,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1203859597444534,-4.895718097686768
XEXNBQLZJZLRPK-UHFFFAOYSA-N,XEXNBQLZJZLRPK,O=C(NCCCN1CCOCC1)C(=O)NCCc1ccccc1,geom_drugs,True,batch2,-5.206999778747559,0.2021678388118744,4.907761096954346,5.085058212280273,2.2589123249053955,1.1090465784072876,0.885080873966217,0.8235852122306824,0.3913043439388275,2.0,1.7473942041397097,0.0,0.0005920105031691,7.035793304443359,0.116047091782093,0.046863704919815,0.2248086482286453,0.0,0.0,5.0,17.0,1.0,1.0,0.0296388883143663,0.1648663282394409,-5.206999778747559
XEXUKNQDDPKEIF-OAHLLOKOSA-O,XEXUKNQDDPKEIF,C=CC[NH+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3,geom_drugs,True,batch2,-5.145894527435303,0.2600289285182953,4.2744646072387695,4.978445529937744,1.5323482751846311,0.9910537600517272,1.0,0.9410965442657472,0.5909090638160706,0.0,2.1377015113830566,0.0,0.0074285268783569,6.657928943634033,0.3477661609649658,0.1476206481456756,0.9547179937362672,0.0,0.0,2.0,16.0,2.0,2.0,0.0,0.6035423278808594,-5.145894527435303
XEZPSTVEIZNGRR-UHFFFAOYSA-N,XEZPSTVEIZNGRR,COC(=O)c1cc(Cc2ccc(N)c(C(=O)OC)c2)ccc1N,geom_drugs,True,batch2,-6.066362380981445,0.2548374831676483,0.3013933598995209,1.7187492847442627,3.342031478881836,1.0216773748397827,1.0,1.0,0.739130437374115,1.0,2.035954475402832,0.0,0.024426270276308,1.5866320133209229,0.4109646379947662,0.046824112534523,1.0,0.0,0.0,4.0,23.0,2.0,4.0,0.2479999959468841,0.2727637887001037,-6.066362380981445
XFBYOLHFKOMHBG-KNTRCKAVSA-N,XFBYOLHFKOMHBG,CN1CCN(C(=O)/C(=C/c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch2,-3.525085210800171,0.2817528545856476,3.108834743499756,4.226654529571533,2.085493564605713,1.0769319534301758,1.0,1.0,0.5652173757553101,0.0,2.2558376789093018,0.0,0.0677268505096435,2.9202585220336914,0.2985594868659973,0.138129785656929,0.1405316144227981,0.0,0.0,7.0,23.0,3.0,2.0,0.0,0.1962889730930328,-3.525085210800171
XFBYOLHFKOMHBG-MNDPQUGUSA-N,XFBYOLHFKOMHBG,CN1CCN(C(=O)/C(=C\c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch2,-3.92893648147583,0.2513467669486999,3.7622649669647217,4.324794769287109,1.5541001558303833,1.0764731168746948,1.0,1.0,0.5652173757553101,0.0,2.1485397815704346,0.0,0.000130033280584,8.20817756652832,0.0,0.137502521276474,0.9673172235488892,0.0,0.0,3.0,19.0,2.0,0.0,0.0,0.8299856185913086,-3.92893648147583
XFDNNENUIDDJQH-UHFFFAOYSA-N,XFDNNENUIDDJQH,CSc1ccc(CN(C)CC(=O)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch2,-5.195835590362549,0.240740105509758,4.387649059295654,5.220622539520264,2.633338212966919,1.1019641160964966,1.0,0.9751774072647096,0.47826087474823,1.0,1.9311610460281368,0.0,0.0,7.230319499969482,0.0,0.0,0.4966972470283508,0.0,0.0,6.0,20.0,1.0,0.0,0.0,0.1198149994015693,-5.195835590362549
XFIUYZFBSRULMK-UHFFFAOYSA-N,XFIUYZFBSRULMK,CCOc1ccc(Br)cc1CNc1ccc2c(c1)OCCO2,geom_drugs,True,batch2,-5.470054626464844,0.2435080558061599,2.8150177001953125,4.084313869476318,2.2307610511779785,1.0265519618988037,1.0,0.9711086750030518,0.5909090638160706,1.0,1.9992265701293943,0.0,0.0,1.923929572105408,0.0,0.0,0.276091456413269,0.0,0.0,4.0,19.0,3.0,4.0,0.0,0.1322365552186966,-5.470054626464844
XFKHVPWQAXWFGS-UHFFFAOYSA-N,XFKHVPWQAXWFGS,N/C(=N\c1nc2c(c(=O)[nH]1)CCC2)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch2,-6.772778511047363,0.2410095930099487,3.448219060897827,3.6192994117736816,1.27985417842865,0.9706666469573976,1.0,0.9196421504020692,0.625,2.0,1.834297060966492,0.0,0.0034844982437789,2.4088077545166016,0.1759441792964935,0.0081495894119143,0.666938304901123,0.0,0.0,8.0,15.0,3.0,0.0,0.301333338022232,0.1552230566740036,-6.772778511047363
XFKXNYYYOGBBGS-UHFFFAOYSA-N,XFKXNYYYOGBBGS,CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch2,-5.156953811645508,0.2629600167274475,4.346407890319824,5.224549293518066,1.9146966934204104,1.0392258167266846,1.0,0.8276538848876953,0.4545454680919647,0.0,2.3824779987335205,0.0,0.0226912517100572,5.055232524871826,0.0,0.1072967797517776,0.360101580619812,0.0,0.0,4.0,19.0,3.0,0.0,0.0,0.1449518501758575,-5.156953811645508
XFLBUWGBNRNFRL-UHFFFAOYSA-N,XFLBUWGBNRNFRL,O=[N+]([O-])c1ccc(NNS(=O)(=O)c2cc(Cl)ccc2Cl)nc1,geom_drugs,True,batch2,-4.752701282501221,0.2628221213817596,1.1259349584579468,1.2240104675292969,2.83494234085083,0.951598584651947,1.0,1.0,0.8181818127632141,0.0,2.3707990646362305,0.0,0.0,4.459458351135254,0.6859211325645447,0.0,0.7116047143936157,0.0,0.0,7.0,17.0,5.0,0.0,0.5648958086967468,0.2656015753746032,-4.752701282501221
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XFMOPCPDSAHVTD-UHFFFAOYSA-N,XFMOPCPDSAHVTD,COc1ccc(NC(=S)N2N=CCC2c2ccccc2)cc1,geom_drugs,True,batch2,-4.1753830909729,0.255214512348175,4.039872646331787,3.764855146408081,0.394426941871643,1.0051039457321167,1.0,0.7716982960700989,0.5,0.0,2.2490715980529785,0.0,0.0,4.864128112792969,0.2615248560905456,0.0,0.5929685831069946,0.0,0.0,8.0,15.0,2.0,2.0,0.0,0.1756866425275802,-4.1753830909729
XFOFOSTYFDQTOW-UHFFFAOYSA-N,XFOFOSTYFDQTOW,CCCCN(C)C1CCN(C(=S)Nc2cccc(SC)c2)CC1,geom_drugs,True,batch2,-5.675870895385742,0.3040798902511596,1.2878618240356443,1.5320816040039062,3.3074958324432373,1.224143385887146,1.0,1.0,0.6086956262588501,0.0,2.169596910476685,0.0,0.120100200176239,3.727581262588501,0.4995507299900055,0.1287550628185272,1.0,0.0,0.0,8.0,26.0,3.0,3.0,0.0,0.1944054216146469,-5.675870895385742
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XGLVTTABPAVMKO-SNAWJCMRSA-N,XGLVTTABPAVMKO,CN1CCc2c(sc3c2C(=O)NC(/C=C/c2ccco2)N3)C1,geom_drugs,True,batch2,-5.589535236358643,0.2302260994911193,3.792278289794922,4.866087913513184,2.343080759048462,0.9799569845199584,0.92465478181839,0.7198113203048706,0.5,1.0,1.8295937776565552,0.0,0.002169402083382,6.974625587463379,0.0026328151579946,0.1528639793395996,1.0,0.0,0.0,4.0,13.0,3.0,3.0,0.0,0.1203635707497596,-5.589535236358643
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XHEHLRSRFVJOIA-UHFFFAOYSA-N,XHEHLRSRFVJOIA,Fc1ccc(NC(=S)Nc2ccccc2N2CCOCC2)cc1Cl,geom_drugs,True,batch2,-4.218052387237549,0.1895892471075058,5.279596328735352,4.690317630767822,0.0173608865588903,1.096086025238037,0.7949843406677246,0.6201061010360718,0.375,1.0,1.8685604333877563,0.0,0.0,5.202420234680176,0.4079336524009704,0.0,0.7163709402084351,0.0,0.0,1.0,10.0,2.0,2.0,0.0,0.222465693950653,-4.218052387237549
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XHIDEXZXYXIKAG-UHFFFAOYSA-O,XHIDEXZXYXIKAG,COc1ccc(CNCCC2(O)CC(C)[NH+](C)CC2C)cc1OC,geom_drugs,True,batch2,-6.085039138793945,0.2530933022499084,2.728945732116699,2.583827018737793,2.05188250541687,1.2295913696289062,1.0,1.0,0.5833333134651184,1.0,1.824995040893555,0.0,0.029029831290245,0.7145969867706299,0.9474266767501832,0.1359967440366745,1.0,1.0,0.9608383774757384,11.0,29.0,3.0,5.0,0.0,0.1313454359769821,-6.085039138793945
XHKXOKMDLQBMLN-UHFFFAOYSA-N,XHKXOKMDLQBMLN,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1OC,geom_drugs,True,batch2,-4.725807189941406,0.2279208451509475,4.482600212097168,4.789242267608643,1.084157943725586,1.1653046607971191,0.9110243320465088,0.8495286703109741,0.375,0.0,2.342231273651123,0.0,0.0,5.853554248809815,0.1624681651592254,0.0,0.608940601348877,0.0,0.0,9.0,18.0,1.0,2.0,0.0,0.1747942417860031,-4.725807189941406
XHOVLENLNHKFLW-UHFFFAOYSA-N,XHOVLENLNHKFLW,Cc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)c(C)c1,geom_drugs,True,batch2,-6.026400089263916,0.2385802268981933,3.02461838722229,2.201895236968994,2.77536416053772,1.1385233402252195,1.0,1.0,0.6666666865348816,3.0,1.85271680355072,0.0,0.0405831485986709,5.182517528533936,0.6039870381355286,0.1084129065275192,0.7323501706123352,0.0,0.0,9.0,19.0,5.0,3.0,0.277222216129303,0.1247919723391532,-6.026400089263916
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XHTDVMNKSSOJGS-UHFFFAOYSA-N,XHTDVMNKSSOJGS,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1cccc(Br)c1,geom_drugs,True,batch2,-5.632627964019775,0.296865314245224,4.512604713439941,5.060703754425049,3.272135734558105,1.1535483598709106,1.0,1.0,0.5,1.0,1.9362976551055908,0.0,0.1258769333362579,2.7754275798797607,0.646430492401123,0.1316794008016586,1.0,0.0,0.0,2.0,25.0,1.0,2.0,0.0,0.1646872609853744,-5.632627964019775
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XIJNGZLROJPROD-UHFFFAOYSA-N,XIJNGZLROJPROD,CCCNC(=S)N1CCC(C(=O)c2ccc(OC)cc2)CC1,geom_drugs,True,batch2,-6.283109664916992,0.2408879101276397,1.1830211877822876,2.3144705295562744,3.2482855319976807,1.0937347412109375,1.0,1.0,0.7727272510528564,1.0,2.036541223526001,0.0,0.0,5.228785991668701,0.2327462881803512,0.0,0.7419737577438354,0.0,0.0,6.0,26.0,3.0,2.0,0.0,0.1963369995355606,-6.283109664916992
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XIOQHMGETGZFKL-UHFFFAOYSA-N,XIOQHMGETGZFKL,CCc1ccc(OCC(=O)NC(=S)Nc2ccc(F)cc2)c(Br)c1,geom_drugs,True,batch2,-4.56430721282959,0.2505788505077362,0.4990499019622803,2.2281153202056885,3.046082019805908,1.1128602027893066,1.0,0.7935730814933777,0.5833333134651184,0.0,2.3075358867645264,0.0,0.0,2.6761319637298584,0.0,0.0,0.4989098310470581,0.0,0.0,2.0,14.0,4.0,3.0,0.0,0.2662522792816162,-4.56430721282959
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XIQVKKKEEYSRKM-UHFFFAOYSA-N,XIQVKKKEEYSRKM,CCN(CC(=O)Nc1ccc(C)c(F)c1)CC(=O)NC(C)C,geom_drugs,True,batch2,-6.304671287536621,0.2658756673336029,3.2247636318206787,4.286531448364258,2.4360220432281494,1.0691325664520264,1.0,0.9220743179321288,0.5909090638160706,2.0,1.8127689361572263,0.0,0.0763834938406944,4.413482189178467,0.5529757142066956,0.1103769540786743,1.0,0.0,0.0,6.0,18.0,3.0,2.0,0.0143999997526407,0.1927737146615982,-6.304671287536621
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XJNQGBIUDRSYCA-UHFFFAOYSA-N,XJNQGBIUDRSYCA,O=C(NCC1CCCN(C2Cc3ccccc3C2)C1)c1cccs1,geom_drugs,True,batch2,-6.54293966293335,0.2980172336101532,3.747150659561157,4.73180103302002,2.9862234592437744,1.146121859550476,1.0,1.0,0.5,1.0,2.0754716396331787,0.0,0.1283390969038009,2.822582244873047,0.7255861759185791,0.1329917460680008,1.0,0.0,0.0,8.0,23.0,1.0,1.0,0.0,0.2461063861846923,-6.54293966293335
XJQGYCGDDXLUGZ-UHFFFAOYSA-N,XJQGYCGDDXLUGZ,CC1=C(C(N)=O)C(c2ccc(F)cc2)n2nc(CCCO)nc2N1,geom_drugs,True,batch2,-4.874577522277832,0.2525959014892578,3.6165931224823,2.8976047039031982,2.384631395339966,1.0421504974365234,1.0,0.7976417541503906,0.5416666865348816,0.0,2.2196834087371826,0.0,0.0,1.4645507335662842,0.8072452545166016,0.0,1.0,0.0,0.0,6.0,16.0,5.0,3.0,0.5483333468437195,0.2211193144321441,-4.874577522277832
XJQIGSCALQOCRA-UHFFFAOYSA-N,XJQIGSCALQOCRA,CCCCN(CCCC)CP(=O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch2,-3.2214062213897705,0.2361786067485809,4.5681891441345215,4.667454719543457,0.8185569047927856,1.2556272745132446,0.9389308094978333,0.7716982960700989,0.4166666567325592,0.0,2.204698085784912,0.0,0.0031815338879823,6.47728443145752,0.1927612274885177,0.0932849645614624,0.7165040969848633,0.0,0.0,7.0,15.0,1.0,0.0,0.0,0.1696016639471054,-3.2214062213897705
XJRCBCDSXLCYBN-UHFFFAOYSA-N,XJRCBCDSXLCYBN,Cc1cccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCO3)c1,geom_drugs,True,batch2,-4.744791507720947,0.2392591089010238,4.64121150970459,3.5749101638793945,0.2464582473039627,0.9322723746299744,0.9206330180168152,0.7716982960700989,0.4545454680919647,1.0,1.9638499021530151,0.0,0.0042254789732396,6.321500301361084,0.4103734493255615,0.0482826977968215,0.7879757881164551,0.0,0.0,11.0,14.0,2.0,2.0,0.1285555511713028,0.2874852120876312,-4.744791507720947
XJVSEWUKIWIUCY-WOJGMQOQSA-N,XJVSEWUKIWIUCY,CCOc1ccc(/C=N/NC(=S)NC2CC3CCC2C3)cc1,geom_drugs,True,batch2,-4.651124477386475,0.2514344453811645,1.12139892578125,1.6201319694519043,2.763034582138061,1.071369171142578,1.0,0.86733478307724,0.6363636255264282,0.0,2.218059062957764,0.0,0.0,3.01716947555542,0.0419295281171798,0.0,0.3323070108890533,0.0,0.0,1.0,15.0,3.0,0.0,0.0,0.134686678647995,-4.651124477386475
XKAGNABWBRPPCT-UHFFFAOYSA-N,XKAGNABWBRPPCT,O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch2,-4.413904190063477,0.3123324811458587,4.055546760559082,3.336106061935425,3.1373729705810547,1.0361289978027344,1.0,1.0,0.5,0.0,2.182253122329712,0.0,0.1320285499095916,3.446175336837769,0.6693856120109558,0.1340440809726715,0.3273749053478241,0.0,0.0,10.0,22.0,1.0,4.0,0.0524166673421859,0.1332634091377258,-4.413904190063477
XKBVMOCNLCOTPQ-UHFFFAOYSA-N,XKBVMOCNLCOTPQ,CCN1CCN(CC(=O)Nc2nc3ccc(C)cc3s2)CC1,geom_drugs,True,batch2,-5.095239162445068,0.3142570853233337,0.8255807161331177,1.9541332721710205,3.3099024295806885,1.0525304079055786,1.0,0.86733478307724,0.6818181872367859,0.0,2.182645559310913,0.0,0.1381005495786667,3.5428478717803955,0.450314462184906,0.1422190070152282,1.0,0.0,0.0,2.0,15.0,4.0,3.0,0.0,0.1644767820835113,-5.095239162445068
XKCZWFRGKRRYNT-UHFFFAOYSA-N,XKCZWFRGKRRYNT,FC(F)(F)c1cc(-c2ccccc2)nc(NC2CCCC2)n1,geom_drugs,True,batch2,-5.505273818969727,0.2534950077533722,3.889657497406006,4.512337684631348,1.4993479251861572,0.9486738443374634,1.0,0.8932783007621765,0.5454545617103577,1.0,1.8388341665267944,0.0,0.0001685098686721,6.980930805206299,0.0781017541885376,0.0120160728693008,0.4655946791172027,0.0,0.0,5.0,16.0,2.0,1.0,0.0,0.1118271201848983,-5.505273818969727
XKDSPMYCTHPOHS-UHFFFAOYSA-N,XKDSPMYCTHPOHS,CN(NS(=O)(=O)c1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,-5.079485893249512,0.2491578459739685,1.9843451976776123,3.5304505825042725,2.5515077114105225,1.0093762874603271,1.0,0.9593830704689026,0.6666666865348816,1.0,2.0569214820861816,0.0,0.0096252588555216,2.8000528812408447,0.6521902084350586,0.0100179677829146,0.4420324265956878,0.0,0.0,5.0,17.0,3.0,0.0,0.0230000000447034,0.2383363842964172,-5.079485893249512
XKERFMALTBEROZ-UHFFFAOYSA-N,XKERFMALTBEROZ,O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCCC1,geom_drugs,True,batch2,-4.779428005218506,0.2267386317253112,4.91334342956543,5.550300121307373,1.5468045473098757,1.121548414230347,0.9450582265853882,0.8017104268074036,0.375,1.0,1.967867493629456,0.0,0.0,8.557124137878418,0.0,0.0,0.2567009627819061,0.0,0.0,4.0,18.0,2.0,0.0,0.0860000029206276,0.1219295784831047,-4.779428005218506
XKIPMVXDDDLWCQ-UHFFFAOYSA-N,XKIPMVXDDDLWCQ,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)C1CCCCC1,geom_drugs,True,batch2,-6.323328971862793,0.241615429520607,1.5680686235427856,3.1848418712615967,2.5147924423217773,1.0656630992889404,1.0,1.0,0.7272727489471436,1.0,2.035507678985596,0.0,0.0,4.424815654754639,0.4251618087291717,0.0,0.6972010135650635,0.0,0.0,7.0,21.0,4.0,3.0,0.0,0.1238369271159172,-6.323328971862793
XKLFCEMHHDNAPE-UHFFFAOYSA-N,XKLFCEMHHDNAPE,Cn1c(CN2CCC(C(N)=O)CC2)c(C#N)c2ccccc21,geom_drugs,True,batch2,-4.99504280090332,0.307823121547699,4.561273097991943,4.889538764953613,1.154286503791809,1.007627248764038,1.0,0.7498234510421753,0.4545454680919647,0.0,2.4032013416290283,0.0,0.117424227297306,3.9570858478546143,0.4043364226818084,0.1355157643556594,1.0,0.0,0.0,3.0,15.0,3.0,1.0,0.1504999995231628,0.1326333433389663,-4.99504280090332
XKNCFCHRZQHZOY-UHFFFAOYSA-O,XKNCFCHRZQHZOY,O=S(=O)(NCC[NH+]1CCOCC1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch2,-4.885120391845703,0.2591702342033386,0.94527405500412,1.255393624305725,3.210721492767334,0.9874695539474488,1.0,1.0,0.8181818127632141,0.0,2.250235795974731,0.0,0.0045698471367359,5.051232814788818,0.6362796425819397,0.010764411650598,0.230297103524208,0.0,0.0,5.0,25.0,5.0,1.0,0.0,0.1622275114059448,-4.885120391845703
XKPUAWCCNGPEGB-UHFFFAOYSA-N,XKPUAWCCNGPEGB,CC(C)CN1CCN(Cc2ccc3ncccc3c2)CC1CCO,geom_drugs,True,batch2,-6.346001625061035,0.2603647410869598,3.0759177207946777,4.095912933349609,2.5068583488464355,1.1866092681884766,1.0,1.0,0.5833333134651184,1.0,1.5692663192749023,0.0,0.0450427494943141,5.250816345214844,0.3453876078128814,0.1289047598838806,0.5121471881866455,1.0,0.9989416599273682,9.0,24.0,2.0,2.0,0.0,0.0975857675075531,-6.346001625061035
XKPXXDFEIFKZOK-UHFFFAOYSA-N,XKPXXDFEIFKZOK,Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1,geom_drugs,True,batch2,-5.269265174865723,0.2776398360729217,1.3828657865524292,3.036981105804444,2.412289619445801,0.9212043285369872,1.0,1.0,0.7272727489471436,0.0,2.4101154804229736,0.0,0.0165365692228078,1.1414729356765747,0.7556123733520508,0.0477012582123279,0.8005331754684448,0.0,0.0,2.0,20.0,3.0,1.0,0.3752142786979675,0.1364498138427734,-5.269265174865723
XKRPBXSNAPSMMQ-XJYRWHQTSA-N,XKRPBXSNAPSMMQ,CCOc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2)cc1,geom_drugs,True,batch2,-5.042257785797119,0.2406138330698013,3.7580392360687256,4.389660835266113,3.2380778789520264,1.110279560089111,1.0,0.9711086750030518,0.5833333134651184,1.0,1.9906747341156008,0.0,0.0,4.914125442504883,0.2498848438262939,0.0,0.7591648101806641,0.0,0.0,7.0,19.0,4.0,2.0,0.036266665905714,0.2241348028182983,-5.042257785797119
XKUOXHFYSIWKFH-UHFFFAOYSA-N,XKUOXHFYSIWKFH,CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)CC1,geom_drugs,True,batch2,-5.764670848846436,0.3004711270332336,3.043210744857788,2.781419038772583,1.4991928339004517,1.0984946489334106,1.0,1.0,0.625,1.0,1.9504693746566768,0.0,0.132603719830513,3.2058660984039307,0.6108003854751587,0.1326048523187637,1.0,0.0,0.0,4.0,23.0,4.0,1.0,0.2153333276510238,0.0983531847596168,-5.764670848846436
XKVNQGCOWOVCOI-UHFFFAOYSA-N,XKVNQGCOWOVCOI,N/C(=N\OC(=O)CCC(=O)O)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,-4.594852447509766,0.2753318548202514,3.949524164199829,3.684434652328491,0.9236882328987122,0.906609296798706,1.0,0.6339035630226135,0.5909090638160706,1.0,1.787148118019104,0.0,0.0234934259206056,4.069120407104492,0.6310005187988281,0.0283765513449907,1.0,0.0,0.0,4.0,11.0,6.0,3.0,0.7838571667671204,0.3544229567050934,-4.594852447509766
XKZYLKCRRDMRMP-UHFFFAOYSA-N,XKZYLKCRRDMRMP,CCCc1nn(C)c2c1C(c1ccncc1)C(C#N)=C(N)O2,geom_drugs,True,batch2,-3.268972396850586,0.136965811252594,6.154348373413086,5.507279396057129,-0.4257823526859283,0.9734193682670592,0.5517774224281311,0.3728773891925812,0.3181818127632141,1.0,1.7069785594940186,0.0,0.0,4.643447399139404,0.3318099975585937,0.0,0.8140990734100342,0.0,0.0,0.0,7.0,3.0,2.0,0.2479166686534881,0.3322395384311676,-3.268972396850586
XLARJPUHICOQJW-UHFFFAOYSA-N,XLARJPUHICOQJW,CN(NC1OC(=O)c2ccccc21)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,-5.605891227722168,0.2611649334430694,1.028899073600769,1.111103057861328,3.036229372024536,0.9866666793823242,1.0,1.0,0.7083333134651184,0.0,2.254183530807495,0.0,0.0087826559320092,1.7387356758117676,0.1620027720928192,0.0299565903842449,0.5871872305870056,0.0,0.0,6.0,18.0,4.0,1.0,0.0,0.1351446509361267,-5.605891227722168
XLBIHCODXKBIDK-UHFFFAOYSA-N,XLBIHCODXKBIDK,O=C(NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,geom_drugs,True,batch2,-5.516246795654297,0.244206815958023,2.727734088897705,3.203621625900269,1.880241870880127,1.0168602466583252,1.0,0.6938678622245789,0.625,1.0,1.8962887525558472,0.0,0.0,0.9773879647254944,0.8328253030776978,0.0,1.0,0.0,0.0,10.0,12.0,7.0,1.0,0.7783125042915344,0.2695707082748413,-5.516246795654297
XLCDDAQDFCGQGA-UHFFFAOYSA-N,XLCDDAQDFCGQGA,O=C(CCn1cnnn1)N1CCCC(Nc2ccc(F)c(F)c2)C1,geom_drugs,True,batch2,-6.026517868041992,0.252697080373764,3.7111098766326895,4.521934986114502,3.008856296539306,1.0402007102966309,1.0,1.0,0.625,0.0,2.1296865940093994,0.0,0.0,3.017443895339966,0.0,0.0,0.7101896405220032,0.0,0.0,3.0,22.0,6.0,1.0,0.2277142852544784,0.1765318065881729,-6.026517868041992
XLDYGJBANODNQE-UHFFFAOYSA-N,XLDYGJBANODNQE,O=C(CSc1ccc(Br)cc1)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch2,-4.323700428009033,0.1825283616781234,5.233563423156738,4.524015426635742,-0.3055345416069031,1.145577073097229,0.7690408825874329,0.6201061010360718,0.375,1.0,1.936379671096801,0.0,0.0,5.133417129516602,0.4065700769424438,0.0,0.8003465533256531,0.0,0.0,5.0,11.0,2.0,1.0,0.0,0.1947324424982071,-4.323700428009033
XLELIEDASRFEGJ-UHFFFAOYSA-O,XLELIEDASRFEGJ,N=C1c2ccccc2C[NH+]1NC(=O)COc1ccc(Cl)cc1,geom_drugs,True,batch2,-5.959954738616943,0.2763403356075287,3.69733452796936,4.227977752685547,1.752116322517395,0.9776917695999146,1.0,0.8195165395736694,0.5909090638160706,1.0,1.9475058317184448,0.0,0.062088493257761,4.355118751525879,0.0,0.1733447760343551,0.4219318926334381,0.0,0.0,7.0,15.0,4.0,0.0,0.0882666632533073,0.1244838684797287,-5.959954738616943
XLGCMZLSEXRBSG-UHFFFAOYSA-N,XLGCMZLSEXRBSG,NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21,geom_drugs,True,batch2,-4.68211030960083,0.1936006695032119,4.629748821258545,4.434108257293701,0.8046494722366333,1.0607311725616455,0.807250440120697,0.7457547783851624,0.375,1.0,2.074792623519897,0.0,0.0,6.830859661102295,0.4418681859970093,0.0,1.0,0.0,0.0,5.0,14.0,1.0,0.0,0.077194444835186,0.166114792227745,-4.68211030960083
XLJYPSVQUIAXLX-UHFFFAOYSA-N,XLJYPSVQUIAXLX,O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)C1CCCCC1,geom_drugs,True,batch2,-5.861949443817139,0.2364659905433654,3.0049726963043213,3.714240789413452,1.71519672870636,0.9929749369621276,1.0,1.0,0.6818181872367859,2.0,1.6776803731918335,0.0,0.0,3.9382832050323486,0.6642601490020752,0.0,1.0,0.0,0.0,12.0,23.0,3.0,3.0,0.3178571462631225,0.1285464316606521,-5.861949443817139
XLNPSZYGIZAMCR-UHFFFAOYSA-N,XLNPSZYGIZAMCR,COc1cccc(C(=O)c2c[nH]c(C(=O)NCCCN(C)C)c2)c1,geom_drugs,True,batch2,-5.493277549743652,0.2958258092403412,3.215232610702514,4.267335414886475,3.3169522285461426,1.1253620386123655,1.0,1.0,0.5833333134651184,1.0,1.7207000255584717,0.0,0.123093344271183,3.942984342575073,0.5957848429679871,0.1413090527057647,0.0699628666043281,0.0,0.0,9.0,22.0,4.0,3.0,0.1603333353996276,0.1694793403148651,-5.493277549743652
XLOVQUILYISEHV-UHFFFAOYSA-N,XLOVQUILYISEHV,Cc1cccc(C)c1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch2,-6.352156639099121,0.2543242573738098,0.9859172105789183,0.9890821576118468,2.8278610706329346,1.0667240619659424,1.0,1.0,0.75,0.0,2.164067029953003,0.0,0.0060976766981184,4.801538944244385,0.2980366945266723,0.0115783810615539,0.8886029124259949,2.0,1.2310597896575928,6.0,17.0,4.0,1.0,0.0,0.3667423725128174,-6.352156639099121
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YTCCDDUVWURUKP-UHFFFAOYSA-N,YTCCDDUVWURUKP,COc1cc(CN2CCN(c3cc(C)ccc3C)CC2)ccc1O,geom_drugs,True,batch2,-6.499568462371826,0.3051524460315704,2.5854384899139404,1.2487187385559082,1.864927053451538,1.1476129293441772,1.0,1.0,0.6666666865348816,0.0,2.179476499557495,0.0,0.1219938471913337,2.5091662406921387,0.8612586855888367,0.1374531835317611,0.7847228050231934,0.0,0.0,13.0,31.0,2.0,3.0,0.0,0.1466067284345626,-6.499568462371826
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YTDJBDNHFGDXQQ-UHFFFAOYSA-N,YTDJBDNHFGDXQQ,COc1ccc(CC2(CO)CCN(Cc3cccnc3)CC2)cc1,geom_drugs,True,batch2,-6.254543304443359,0.2886101305484772,3.4922378063201904,1.9613975286483765,0.8797415494918823,1.150279521942139,1.0,1.0,0.5416666865348816,2.0,1.8665170669555664,0.0,0.1297132968902588,3.527282238006592,0.9328705072402954,0.1332337409257888,1.0,1.0,0.2456453591585159,12.0,24.0,1.0,3.0,0.0,0.1288762390613556,-6.254543304443359
YTFJXCNDGTWNTO-UHFFFAOYSA-N,YTFJXCNDGTWNTO,O=C(CN1CCCCC1)N1CCN(C(=O)CN2CCCCC2)CC1,geom_drugs,True,batch2,-6.174432754516602,0.3062458038330078,2.255189180374145,3.1951241493225098,2.216125726699829,1.2049891948699951,1.0,1.0,0.625,0.0,2.238772392272949,0.0,0.1248602122068405,3.4219777584075928,0.4069879651069641,0.1264078170061111,0.3489680588245392,0.0,0.0,6.0,27.0,4.0,3.0,0.0,0.1349836736917495,-6.174432754516602
YTHAWSPITRAXOT-UHFFFAOYSA-N,YTHAWSPITRAXOT,CC(C)=CCN1CCN(Cc2cccc3nonc23)CC1CCO,geom_drugs,True,batch2,-5.354758739471436,0.285728245973587,3.313642978668213,3.4967851638793945,1.1338196992874146,1.153319001197815,1.0,0.94516521692276,0.5833333134651184,1.0,1.8498798608779907,0.0,0.1011250838637352,3.480320453643799,0.481273353099823,0.10313131660223,1.0,0.0,0.0,8.0,18.0,4.0,2.0,0.0625555589795112,0.1008462533354759,-5.354758739471436
YTJGYTOVJIZDRK-UHFFFAOYSA-N,YTJGYTOVJIZDRK,Cn1c(=O)c2c(=O)cc(NNC(=O)CC#N)[nH]c2n(C)c1=O,geom_drugs,True,batch2,-5.3008713722229,0.2028794288635254,4.521420955657959,4.04586124420166,0.6768569946289062,0.9031971096992492,0.7389217615127563,0.4466391503810882,0.409090906381607,1.0,1.7038737535476685,0.0,0.0049275709316134,6.131956577301025,0.6791611313819885,0.0422641336917877,0.5759075880050659,0.0,0.0,8.0,8.0,4.0,1.0,0.545199990272522,0.1842031180858612,-5.3008713722229
YTKPNVITJRTREB-UHFFFAOYSA-N,YTKPNVITJRTREB,CCOc1ccc(C(=O)CCNC(Cc2cnc[nH]2)C(=O)O)cc1,geom_drugs,True,batch2,-5.827731132507324,0.264439195394516,0.3785595595836639,1.5675771236419678,3.4007272720336914,1.0955125093460083,1.0,1.0,0.7916666865348816,1.0,2.0239527225494385,0.0,0.0524117983877658,4.261384010314941,0.0,0.1389220356941223,0.1414006352424621,0.0,0.0,10.0,24.0,6.0,4.0,0.6330000162124634,0.2277165353298187,-5.827731132507324
YTLRFPWNNZESBU-VMPITWQZSA-N,YTLRFPWNNZESBU,O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)c1cccnc1,geom_drugs,True,batch2,-5.113000869750977,0.242913156747818,0.5433765053749084,1.2738479375839231,2.9194657802581787,1.0362436771392822,1.0,0.5682191252708435,0.5416666865348816,1.0,2.002348184585572,0.0,0.0,4.49544620513916,0.3006024658679962,0.0,1.0,0.0,0.0,3.0,9.0,5.0,3.0,0.321111112833023,0.1789173483848571,-5.113000869750977
YTMAQHHWGOVABH-UHFFFAOYSA-N,YTMAQHHWGOVABH,O=C(NC1CN2CCC1CC2)c1cc(Cl)c([N+](=O)[O-])c2nc[nH]c12,geom_drugs,True,batch2,-6.4175310134887695,0.2848356366157532,3.419146776199341,4.030795097351074,1.5456622838974,1.0313118696212769,1.0,1.0,0.5833333134651184,1.0,1.9058120250701904,0.0,0.0925153270363807,3.410033702850342,0.4193142354488373,0.0935412868857383,0.2012680917978286,1.0,0.5331072807312012,12.0,24.0,3.0,2.0,0.2759999930858612,0.1498457491397857,-6.4175310134887695
YTMAYQWAZDEHNQ-UHFFFAOYSA-O,YTMAYQWAZDEHNQ,CCc1ccc2c(c1)C(NC(C)=O)C(=O)N2CC[NH+]1CCOCC1,geom_drugs,True,batch2,-5.419585704803467,0.2403516471385955,3.825087785720825,4.945931434631348,2.213636875152588,1.1342796087265017,1.0,1.0,0.5833333134651184,1.0,2.067999601364136,0.0,0.0,4.38806676864624,0.0,0.0,0.4824932217597961,0.0,0.0,7.0,21.0,4.0,3.0,0.0342222228646278,0.1403589695692062,-5.419585704803467
YTNIODYVNHTETN-UHFFFAOYSA-N,YTNIODYVNHTETN,N/C(=N\OC(=O)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch2,-5.039150238037109,0.2553974688053131,4.110857009887695,4.9026618003845215,2.78703236579895,0.892874538898468,0.942353904247284,0.6201061010360718,0.5454545617103577,1.0,1.9819564819335933,0.0,0.0001729862851789,7.638240337371826,0.1366705447435379,0.0476126782596111,0.2274616211652755,0.0,0.0,4.0,11.0,5.0,1.0,0.5692856907844543,0.3969941139221191,-5.039150238037109
YTNXVMMZTAOGSY-UHFFFAOYSA-N,YTNXVMMZTAOGSY,C=CCNC(=S)NNc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3,geom_drugs,True,batch2,-6.054904460906982,0.2406304031610489,0.8964096903800964,2.059748888015747,3.042163372039795,1.1091039180755615,1.0,0.8932783007621765,0.7083333134651184,1.0,2.0318899154663086,0.0,0.0,1.9141275882720947,0.3620447218418121,0.0,0.5561524629592896,0.0,0.0,3.0,16.0,6.0,1.0,0.4438571333885193,0.1825558394193649,-6.054904460906982
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ZPYVXDNRWKYWBE-UHFFFAOYSA-N,ZPYVXDNRWKYWBE,CNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccco1,geom_drugs,True,batch2,-5.372155666351318,0.2106202542781829,4.73956823348999,5.406949043273926,2.276554107666016,1.1063225269317627,0.8797960877418518,0.7923569679260254,0.4583333432674408,1.0,1.8621063232421875,0.0,0.0,7.459047794342041,0.3427550196647644,0.0,0.6828283071517944,0.0,0.0,5.0,12.0,1.0,2.0,0.0,0.170230895280838,-5.372155666351318
ZQANQZLXKMYHOU-UHFFFAOYSA-N,ZQANQZLXKMYHOU,CCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1,geom_drugs,True,batch2,-5.365943431854248,0.2426621466875076,3.96259069442749,5.292639255523682,2.548543930053711,1.056745529174805,1.0,0.8195165395736694,0.5909090638160706,1.0,1.670849323272705,0.0,0.0016060213092714,6.9548115730285645,0.0,0.1090230345726013,0.917547047138214,0.0,0.0,6.0,14.0,3.0,1.0,0.0,0.1570542007684707,-5.365943431854248
ZQARAEZPQYAUNY-UHFFFAOYSA-N,ZQARAEZPQYAUNY,Cc1nn(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(C)c1Cl,geom_drugs,True,batch2,-5.389032363891602,0.2405856996774673,1.9906927347183228,2.867593288421631,3.405522584915161,1.1123440265655518,1.0,1.0,0.5833333134651184,1.0,2.077362060546875,0.0,0.0,4.550074100494385,0.0,0.0,0.4486879408359527,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.1804888099431991,-5.389032363891602
ZQBAHLJZMUBWHC-UHFFFAOYSA-N,ZQBAHLJZMUBWHC,O=C(O)CNC(=S)N(Cc1ccc(F)cc1)C1CCCCC1,geom_drugs,True,batch2,-4.46321964263916,0.2295994907617569,4.20369291305542,4.758664131164551,1.603617787361145,1.051698923110962,0.9098082184791564,0.8483126163482666,0.4545454680919647,0.0,2.234681367874145,0.0,0.0,6.05523681640625,0.2226407676935196,0.0,0.1739140152931213,0.0,0.0,4.0,17.0,1.0,2.0,0.0,0.1550707817077636,-4.46321964263916
ZQBBPNDZESSUOT-UHFFFAOYSA-O,ZQBBPNDZESSUOT,O=S(=O)(c1ccc2ccccc2c1)N1CC[NH+](CCO)CC1,geom_drugs,True,batch2,-6.029836654663086,0.2432002276182174,0.84941565990448,2.325533628463745,3.256020784378052,1.0313692092895508,1.0,1.0,0.7727272510528564,1.0,1.8064240217208865,0.0,0.0,2.449340343475342,0.0,0.0,0.7960589528083801,0.0,0.0,11.0,25.0,4.0,1.0,0.0273333340883255,0.1075078845024108,-6.029836654663086
ZQCBHZYMPFGAAN-UHFFFAOYSA-N,ZQCBHZYMPFGAAN,COCCCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch2,-5.917192459106445,0.2565159201622009,3.18465256690979,3.711113929748535,2.0629637241363525,1.1546380519866943,1.0,1.0,0.5833333134651184,1.0,1.8571277856826784,0.0,0.0362245552241802,4.6764068603515625,0.0,0.124939389526844,1.0,0.0,0.0,8.0,24.0,3.0,6.0,0.0,0.1800532341003418,-5.917192459106445
ZQCHBQYQSKRNMK-UHFFFAOYSA-N,ZQCHBQYQSKRNMK,CC(C)=C1SC(N2CCN(Cc3ccccc3)CC2)=NC1=O,geom_drugs,True,batch2,-5.5801849365234375,0.2569433450698852,3.0044353008270264,3.686179399490357,1.5586121082305908,1.0503798723220823,1.0,1.0,0.6818181872367859,1.0,2.092231750488281,0.0,0.0327519476413726,5.624850749969482,0.3358651101589203,0.142442375421524,0.2649184167385101,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.1556112021207809,-5.5801849365234375
ZQGFCUBWDUFDSI-UHFFFAOYSA-N,ZQGFCUBWDUFDSI,COc1ccc(S(=O)(=O)NCC2CCCN(CC(C)(C)C)C2)cc1,geom_drugs,True,batch2,-5.274888515472412,0.2515341937541961,1.2416715621948242,2.1699540615081787,3.296643018722534,1.2239713668823242,1.0,1.0,0.7083333134651184,0.0,2.273179769515991,0.0,0.0033316097687929,6.267045021057129,0.0,0.0699859037995338,0.453745424747467,0.0,0.0,2.0,23.0,4.0,1.0,0.0,0.3821458518505096,-5.274888515472412
ZQKGIYNJEZKESL-UHFFFAOYSA-N,ZQKGIYNJEZKESL,Cc1cc(C)n(-c2c(F)c(F)c(CN3CCOCC3)c(F)c2F)n1,geom_drugs,True,batch2,-6.092729568481445,0.2847262024879455,0.6881197094917297,2.2801353931427,3.1044533252716064,1.0201576948165894,1.0,1.0,0.7916666865348816,0.0,2.1879358291625977,0.0,0.0683770105242729,2.7136099338531494,0.2868396043777466,0.1450861543416977,1.0,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.1768133044242859,-6.092729568481445
ZQKVWQSPRXQNJT-UHFFFAOYSA-N,ZQKVWQSPRXQNJT,CCOC(=O)c1cnc(SCC(=O)Nc2nnc(CC)s2)nc1N,geom_drugs,True,batch2,-5.0593037605285645,0.260199099779129,1.0180106163024902,1.3788173198699951,2.8025271892547607,1.0862221717834473,1.0,0.6679243445396423,0.5833333134651184,1.0,1.7982988357543943,0.0,0.0425630398094654,3.833270311355591,0.7859599590301514,0.0470515638589859,0.5097467303276062,0.0,0.0,0.0,11.0,5.0,2.0,0.6757407188415527,0.2838664352893829,-5.0593037605285645
ZQOVENVZHJTQCE-UHFFFAOYSA-N,ZQOVENVZHJTQCE,COc1ccc(N2CCN(C(=S)Nc3cccc(C)c3)CC2)cc1,geom_drugs,True,batch2,-5.780150890350342,0.2502711415290832,2.3185629844665527,3.269962310791016,2.5354928970336914,1.145118236541748,1.0,1.0,0.625,0.0,2.1539087295532227,0.0,0.0,4.746283531188965,0.3125787079334259,0.0,0.4615678787231445,0.0,0.0,2.0,23.0,4.0,4.0,0.0,0.2196854799985885,-5.780150890350342
ZQOYMBFIUOAQRR-RMKNXTFCSA-N,ZQOYMBFIUOAQRR,OCC1(CC2CCCCO2)CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch2,-6.01798677444458,0.2825041115283966,3.40533185005188,4.530324935913086,2.4031338691711426,1.2106953859329224,1.0,1.0,0.5416666865348816,1.0,1.8600192070007324,0.0,0.0943417996168136,2.933430433273315,0.6375606656074524,0.0960327386856079,1.0,0.0,0.0,5.0,24.0,1.0,2.0,0.0,0.3023340404033661,-6.01798677444458
ZQSOONZLEXDKBF-UHFFFAOYSA-N,ZQSOONZLEXDKBF,C=C(C)c1cccc(C(C)(C)NC(=O)N(C)C2CCN(C)CC2)c1,geom_drugs,True,batch2,-5.251083850860596,0.2685569822788238,2.1938395500183105,1.0343717336654663,2.2969236373901367,1.2219067811965942,1.0,1.0,0.625,0.0,2.343102216720581,0.0,0.0411554612219333,3.174752950668335,0.0,0.0823240429162979,0.1812285035848617,0.0,0.0,13.0,27.0,4.0,2.0,0.0,0.1340765655040741,-5.251083850860596
ZQVUKCJMIUJAHT-UHFFFAOYSA-N,ZQVUKCJMIUJAHT,CC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccccc1,geom_drugs,True,batch2,-6.476577281951904,0.2537718713283539,0.8549901247024536,2.382902145385742,2.8791046142578125,1.0227097272872925,1.0,1.0,0.8636363744735718,0.0,2.2922239303588867,0.0,0.0,2.290278434753418,0.0,0.0,0.8001075387001038,0.0,0.0,6.0,26.0,3.0,1.0,0.0,0.2557945847511291,-6.476577281951904
ZQWYPIBBDMXBKX-UHFFFAOYSA-N,ZQWYPIBBDMXBKX,COc1ccccc1NC(=O)C(C)Nc1ccc(C)c(Cl)c1,geom_drugs,True,batch2,-5.602481365203857,0.2260489761829376,4.967531681060791,5.545451641082764,2.879932641983032,1.0366737842559814,0.972640097141266,0.8852009773254395,0.4545454680919647,2.0,1.8636573553085327,0.0,0.0,6.991219997406006,0.1058555319905281,0.0,0.5073082447052002,0.0,0.0,4.0,17.0,1.0,2.0,0.0,0.1688469350337982,-5.602481365203857
ZQYFRCAZXFIESR-UHFFFAOYSA-N,ZQYFRCAZXFIESR,CCc1c(C)nc(N)nc1N1N=C1SCCOc1ccccc1,geom_drugs,True,batch2,-4.953795433044434,0.2415597587823867,3.0687077045440674,3.9634273052215576,2.7549257278442383,1.0673547983169556,1.0,0.8973469734191895,0.52173912525177,1.0,1.8573205471038816,0.0,0.0,6.552882671356201,0.323133111000061,0.0,0.6533143520355225,0.0,0.0,8.0,18.0,2.0,2.0,0.0911111086606979,0.2088281959295272,-4.953795433044434
ZQYJOYOEZZFBOL-UHFFFAOYSA-N,ZQYJOYOEZZFBOL,COc1cccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)c1,geom_drugs,True,batch2,-5.501214504241943,0.2507419884204864,4.4413604736328125,3.445866107940674,-0.418599009513855,1.1018494367599487,1.0,1.0,0.52173912525177,0.0,2.204308032989502,0.0,0.0,4.853534698486328,0.6879103183746338,0.0,0.491984486579895,0.0,0.0,7.0,23.0,1.0,3.0,0.0,0.1215283051133155,-5.501214504241943
ZQYYRVATCGUOIA-UHFFFAOYSA-N,ZQYYRVATCGUOIA,O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1,geom_drugs,True,batch2,-5.263089656829834,0.2622525095939636,2.476140022277832,3.98799204826355,2.327350378036499,0.9544945955276488,1.0,0.86733478307724,0.6363636255264282,0.0,2.2467103004455566,0.0,0.0,7.414102554321289,0.0424446277320385,0.0,0.0253900196403265,0.0,0.0,4.0,15.0,3.0,2.0,0.2022500038146972,0.1240308657288551,-5.263089656829834
ZQZICAATTKNYHB-UHFFFAOYSA-N,ZQZICAATTKNYHB,Cc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)no1,geom_drugs,True,batch2,-7.097878456115723,0.2474651932716369,2.954366445541382,2.999406337738037,1.28292715549469,0.9846594929695128,1.0,1.0,0.6521739363670349,1.0,1.944212317466736,0.0,0.0,2.883530139923096,0.6906346082687378,0.0,1.0,0.0,0.0,10.0,22.0,4.0,3.0,0.3459166586399078,0.1882137805223465,-7.097878456115723
ZRAYKKUAZWFQCN-UHFFFAOYSA-N,ZRAYKKUAZWFQCN,CCC(=O)NC(Nc1cccc(C)n1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch2,-4.778177261352539,0.2543658018112182,3.3207545280456543,3.981452226638794,1.7901990413665771,0.910451591014862,1.0,0.8470965027809143,0.5909090638160706,2.0,1.88076913356781,0.0,0.0019483008654788,5.4487175941467285,0.1193163841962814,0.0137947425246238,0.2991594076156616,0.0,0.0,13.0,16.0,3.0,2.0,0.0,0.2912615239620209,-4.778177261352539
ZRBINTUCLIFRCA-UHFFFAOYSA-N,ZRBINTUCLIFRCA,O=C(CSc1ccccc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch2,-5.016912460327148,0.2755197584629059,1.2887009382247925,2.4263830184936523,3.080470085144043,1.028616428375244,1.0,1.0,0.7272727489471436,1.0,2.087714433670044,0.0,0.0714370757341384,4.806293964385986,0.4670742154121399,0.1361642926931381,0.9125280976295472,0.0,0.0,9.0,25.0,3.0,1.0,0.0,0.1473023444414138,-5.016912460327148
ZRBLHQJXXKLBFX-UHFFFAOYSA-N,ZRBLHQJXXKLBFX,Oc1ccc(Cl)cc1C1=NNC(c2cc(Br)cc3c2OCOC3)C1,geom_drugs,True,batch2,-5.750494480133057,0.2417148947715759,2.486642837524414,3.051427125930786,1.7087551355361938,1.0627670288085938,1.0,1.0,0.6666666865348816,1.0,1.9190635681152344,0.0,0.0,1.5605721473693848,0.9705036282539368,0.0,1.0,0.0,0.0,3.0,19.0,3.0,3.0,0.0307999998331069,0.2840913236141205,-5.750494480133057
ZRDSBBAVUWTFNV-UHFFFAOYSA-N,ZRDSBBAVUWTFNV,COc1cc(N/C(N)=N/c2nc(C)cc(C)n2)cc(OC)c1,geom_drugs,True,batch2,-4.314311981201172,0.2466495037078857,3.5854995250701904,4.347324848175049,2.123075008392334,0.9913691878318788,1.0,0.6979365348815918,0.5454545617103577,1.0,1.7578539848327637,0.0,0.0,2.049326658248902,0.0,0.0,0.7661301493644714,0.0,0.0,7.0,14.0,5.0,2.0,0.4124999940395355,0.1235263049602508,-4.314311981201172
ZRGYRHUVORGODQ-UHFFFAOYSA-N,ZRGYRHUVORGODQ,COc1ccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)cc1,geom_drugs,True,batch2,-4.65956449508667,0.237149566411972,4.3416666984558105,5.1688971519470215,3.1874399185180664,1.0900931358337402,0.9847522974014282,0.6979365348815918,0.4583333432674408,1.0,1.7582557201385498,0.0,0.0,4.745477676391602,0.4350839555263519,0.0,0.6938213109970093,0.0,0.0,4.0,14.0,3.0,1.0,0.0655833333730697,0.1371574699878692,-4.65956449508667
ZRHPKEGXSHVMST-UHFFFAOYSA-N,ZRHPKEGXSHVMST,C=C(C)CNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1,geom_drugs,True,batch2,-6.419976711273193,0.2307558804750442,2.5961413383483887,3.4155595302581787,3.2291688919067383,1.101017951965332,1.0,0.94516521692276,0.6521739363670349,2.0,1.800207495689392,0.0,0.0,2.0539493560791016,0.0567431524395942,0.0,0.6581534147262573,0.0,0.0,4.0,18.0,4.0,3.0,0.2509999871253967,0.339491993188858,-6.419976711273193
ZRHVVRJSWMFJMC-UHFFFAOYSA-N,ZRHVVRJSWMFJMC,CN(c1ccccc1)c1nc(N)c(C#N)c(CC#N)c1C#N,geom_drugs,True,batch2,-4.991744518280029,0.234705314040184,4.903865337371826,5.6537675857543945,1.878662347793579,0.943426549434662,0.9206330180168152,0.7976417541503906,0.4545454680919647,1.0,1.86345648765564,0.0,0.0,6.77780294418335,0.4052706658840179,0.0,0.2457083165645599,0.0,0.0,3.0,16.0,2.0,1.0,0.2973333299160003,0.1517918556928634,-4.991744518280029
ZRIWFNVWTLGLEO-UHFFFAOYSA-N,ZRIWFNVWTLGLEO,COc1cc2c(C#N)c(N3CCN(C)CC3)nc(N)c2c(N)n1,geom_drugs,True,batch2,-7.3638153076171875,0.2746674418449402,2.7246406078338623,4.036545753479004,2.2810890674591064,1.0164874792099,1.0,1.0,0.695652186870575,1.0,1.750002384185791,0.0,0.0676255151629448,1.4497346878051758,0.9641073346138,0.145451471209526,0.536530613899231,1.0,0.4814156591892242,5.0,24.0,4.0,3.0,0.4776666760444641,0.2696639001369476,-7.3638153076171875
ZRLVGCJPINNMJD-UHFFFAOYSA-N,ZRLVGCJPINNMJD,CCOC(=O)C1(Cc2ccccc2)CCCN(C2CCCC2)C1,geom_drugs,True,batch2,-4.502399444580078,0.2847859263420105,4.298578262329102,4.91145133972168,1.420255422592163,1.1501362323760986,1.0,1.0,0.5652173757553101,0.0,2.262691020965576,0.0,0.0767687559127807,3.6202101707458496,0.5502680540084839,0.080233559012413,1.0,0.0,0.0,6.0,27.0,2.0,2.0,0.0,0.2705625593662262,-4.502399444580078
ZRNCPTILWBFYFU-UHFFFAOYSA-O,ZRNCPTILWBFYFU,C=CCc1ccc(OCCCC[NH+]2CC(C)CC(C)C2)c(OC)c1,geom_drugs,True,batch2,-4.749705791473389,0.2499073892831802,1.586732268333435,2.2488389015197754,2.98302960395813,1.2551971673965454,1.0,1.0,0.5833333134651184,1.0,1.956449270248413,0.0,0.0219844430685043,5.240832328796387,0.0,0.1245530247688293,0.573436439037323,0.0,0.0,4.0,27.0,2.0,2.0,0.0,0.1466778814792633,-4.749705791473389
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ZSJPSPRHCSBQTC-UHFFFAOYSA-N,ZSJPSPRHCSBQTC,COc1cccc(NC2CC(=O)N(CCc3ccccc3)C2=O)c1,geom_drugs,True,batch2,-6.27703857421875,0.2411937415599823,0.967463195323944,2.221086263656616,3.139350414276123,1.0800573825836182,1.0,1.0,0.625,1.0,2.064500093460083,0.0,0.0,1.8140403032302856,0.316431850194931,0.0,0.8195879459381104,0.0,0.0,8.0,21.0,4.0,2.0,0.0,0.1608223766088485,-6.27703857421875
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ZSOPSVVEKQFKQA-UHFFFAOYSA-N,ZSOPSVVEKQFKQA,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccccc1,geom_drugs,True,batch2,-4.704104423522949,0.2509573101997375,2.93633770942688,3.117060899734497,1.67399263381958,1.0902938842773438,1.0,1.0,0.625,0.0,2.478627920150757,0.0,0.0,5.157603740692139,0.598067581653595,0.0,0.8050999045372009,0.0,0.0,5.0,22.0,4.0,4.0,0.0,0.1430223733186721,-4.704104423522949
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ZSXNHWOVGZEGRW-UHFFFAOYSA-N,ZSXNHWOVGZEGRW,CCOC(=O)C1CCN(C(=S)Nc2ccc(CC)cc2)CC1,geom_drugs,True,batch2,-4.931591510772705,0.2573763132095337,3.723670959472656,4.531069755554199,2.571023464202881,1.0946810245513916,1.0,1.0,0.5909090638160706,0.0,2.310189247131348,0.0,0.0144592644646763,1.8523039817810056,0.1543986946344375,0.0455382987856864,0.4334527552127838,0.0,0.0,6.0,23.0,3.0,3.0,0.0,0.1642429232597351,-4.931591510772705
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AAQUJGLLJFMZSI-UHFFFAOYSA-N,AAQUJGLLJFMZSI,Cc1[nH]c2ccc(C(=O)NCCN3CCCCCC3)cc2c1C,geom_drugs,True,batch1,-5.734141826629639,0.2969027459621429,0.4713037312030792,2.038005352020264,3.4078609943389893,1.1218924522399902,1.0,1.0,0.6521739363670349,0.0,2.27474594116211,0.0,0.1031832471489906,2.968379497528076,0.5300504565238953,0.1045764684677124,1.0,0.0,0.0,9.0,22.0,3.0,2.0,0.0,0.1489602327346801,-5.734141826629639
AASWQLBRYLBLDN-UHFFFAOYSA-O,AASWQLBRYLBLDN,O=C(c1ccccc1F)N1CC[NH+](Cc2ccccc2F)CC1,geom_drugs,True,batch1,-6.896890640258789,0.2848119437694549,2.7427868843078613,3.66759729385376,2.7481164932250977,1.0218781232833862,1.0,1.0,0.6521739363670349,0.0,2.273948907852173,0.0,0.0688460692763328,4.688717842102051,0.3937000036239624,0.1198143288493156,1.0,0.0,0.0,6.0,24.0,3.0,1.0,0.0,0.1671108603477478,-6.896890640258789
AATLTRSTZYMCGM-UHFFFAOYSA-O,AATLTRSTZYMCGM,O=C(c1cccc(F)c1)N1CC[NH+](CC2CC3C=CC2C3)CC1,geom_drugs,True,batch1,-6.193516254425049,0.2770083546638489,2.56085467338562,3.925421953201294,2.2792272567749023,1.0699068307876587,1.0,1.0,0.6521739363670349,0.0,2.175820827484131,0.0,0.0567318685352802,4.624289989471436,0.3496711254119873,0.0942062512040138,1.0,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.1847255825996399,-6.193516254425049
ABOFCGCQPZAOEY-UHFFFAOYSA-N,ABOFCGCQPZAOEY,O=C(NCCCN1CCOCC1)C1(c2ccccc2)CCCC1,geom_drugs,True,batch1,-5.766573905944824,0.3036604523658752,0.858938992023468,2.462516069412231,2.692704677581787,1.136286735534668,1.0,1.0,0.782608687877655,0.0,2.2344555854797363,0.0,0.1185004562139511,3.0624849796295166,0.6948148012161255,0.1190620064735412,1.0,0.0,0.0,12.0,32.0,3.0,3.0,0.0,0.1655032485723495,-5.766573905944824
ABUROUZAPKAPFT-UHFFFAOYSA-N,ABUROUZAPKAPFT,Cc1oc2nc(SCCCC(=O)NCCCO)nc(N)c2c1C,geom_drugs,True,batch1,-5.665893077850342,0.2308330833911895,1.4159486293792725,2.700845718383789,3.025808572769165,1.0966308116912842,1.0,0.9970521926879884,0.6521739363670349,2.0,1.542345404624939,0.0,0.0,5.159100532531738,0.1422289460897445,0.0,1.0,0.0,0.0,7.0,20.0,4.0,4.0,0.5168571472167969,0.1395569294691085,-5.665893077850342
ACDLKFOIWSEODH-UHFFFAOYSA-N,ACDLKFOIWSEODH,COCCNC(=O)CN1C2CCC1CC(O)(c1cccnc1)C2,geom_drugs,True,batch1,-6.463277816772461,0.244398683309555,3.646487951278688,4.556629180908203,2.391741991043091,1.091211438179016,1.0,1.0,0.6521739363670349,1.0,1.8588032722473145,0.0,0.0076896832324564,5.995512008666992,0.2915098071098327,0.1084998548030853,0.3601439297199249,0.0,0.0,7.0,22.0,3.0,2.0,0.1224166676402092,0.2177157998085022,-6.463277816772461
ACEVUHHNCMNNIJ-UHFFFAOYSA-N,ACEVUHHNCMNNIJ,O=C(NCCCN1CCCC1)C1CCC(=O)N1C1CCCCC1,geom_drugs,True,batch1,-4.948972702026367,0.3099403977394104,1.6356189250946045,2.555760383605957,3.383439779281616,1.1612616777420044,1.0,1.0,0.739130437374115,0.0,2.237052202224731,0.0,0.1327957510948181,2.8639822006225586,0.8067345023155212,0.1365975737571716,0.2651437819004059,0.0,0.0,10.0,28.0,5.0,2.0,0.0,0.2399349063634872,-4.948972702026367
ACKJOYVCFDTSNF-UHFFFAOYSA-N,ACKJOYVCFDTSNF,Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2C)cc1,geom_drugs,True,batch1,-5.412451267242432,0.2534947097301483,1.6211775541305542,2.974202871322632,3.1460914611816406,1.0267527103424072,1.0,0.94516521692276,0.739130437374115,0.0,2.387379646301269,0.0,0.0,1.7818241119384766,0.2860400676727295,0.0,0.7401220202445984,0.0,0.0,6.0,18.0,6.0,1.0,0.3084999918937683,0.1960255801677703,-5.412451267242432
ACOJWHOVVIEHEP-UHFFFAOYSA-N,ACOJWHOVVIEHEP,Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)Cc1ccccc1,geom_drugs,True,batch1,-4.871617794036865,0.2532143294811249,1.7438573837280271,3.120084285736084,2.162243366241455,1.0311397314071655,1.0,1.0,0.782608687877655,0.0,2.3833937644958496,0.0,0.0,2.130422353744507,0.0699705332517623,0.0,0.2366858869791031,0.0,0.0,5.0,21.0,3.0,3.0,0.1843000054359436,0.1060081422328949,-4.871617794036865
ACPMLJLQLGEKHV-UHFFFAOYSA-N,ACPMLJLQLGEKHV,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1,geom_drugs,True,batch1,-5.3172383308410645,0.253146082162857,2.056988477706909,3.150060176849365,2.39871883392334,1.0322580337524414,1.0,1.0,0.695652186870575,0.0,2.312708616256714,0.0,0.0,1.3082668781280518,0.7001170516014099,0.0,1.0,0.0,0.0,4.0,16.0,4.0,3.0,0.2596666812896728,0.22587351500988,-5.3172383308410645
ACPWKJIUUOAQNT-UHFFFAOYSA-N,ACPWKJIUUOAQNT,Cn1c2c(c(=O)n(C)c1=O)CN(CCCN1CCOCC1)CN2,geom_drugs,True,batch1,-5.697442054748535,0.2448202520608902,2.663382053375244,3.893437623977661,2.831451416015625,1.0760717391967771,1.0,1.0,0.6086956262588501,1.0,1.820549845695496,0.0,0.0078244609758257,5.75602912902832,0.0,0.0801358520984649,0.3268582820892334,0.0,0.0,9.0,28.0,4.0,3.0,0.0978333353996276,0.1535670608282089,-5.697442054748535
ADBJRYXMRWOLKF-UHFFFAOYSA-N,ADBJRYXMRWOLKF,COc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O,geom_drugs,True,batch1,-6.787850856781006,0.2460351586341858,1.545020341873169,1.5428438186645508,2.9520974159240723,0.9969032406806946,1.0,1.0,0.8260869383811951,1.0,1.8157055377960205,0.0,0.0,2.206911325454712,0.6044923663139343,0.0,0.7774695754051208,1.0,0.9976766109466552,11.0,22.0,6.0,4.0,0.3243333399295807,0.5588080286979675,-6.787850856781006
ADHDCTNAKHMZSC-UHFFFAOYSA-N,ADHDCTNAKHMZSC,N=C1C(c2ccccc2)=C(O)CN1NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch1,-6.147164821624756,0.2551769316196441,2.598973512649536,2.982586622238159,1.8032876253128047,1.0055053234100342,1.0,0.9929835200309752,0.6521739363670349,0.0,2.2837793827056885,0.0,0.0,4.774696350097656,0.3809273540973663,0.0,0.3073877692222595,1.0,0.5042335987091064,11.0,17.0,4.0,1.0,0.2189333289861679,0.2550235390663147,-6.147164821624756
ADMURULNEKRRIB-UHFFFAOYSA-N,ADMURULNEKRRIB,O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.598696231842041,0.2537030279636383,0.991624355316162,2.0333969593048096,3.380492925643921,0.9897060990333556,1.0,1.0,0.6521739363670349,1.0,1.86498498916626,0.0,0.0152417263016104,5.623149394989014,0.0,0.132303312420845,0.7054448127746582,0.0,0.0,2.0,23.0,3.0,1.0,0.139857143163681,0.197339653968811,-5.598696231842041
ADQSZKBIMSTMDP-UHFFFAOYSA-N,ADQSZKBIMSTMDP,CCOC(=O)c1c(CN2CCN(C)CC2)oc2ccc(O)cc12,geom_drugs,True,batch1,-4.796849250793457,0.2451188862323761,4.310199737548828,4.046987056732178,0.4659341871738434,1.0562293529510498,0.9353557229042052,0.7416861057281494,0.52173912525177,1.0,1.8416954278945925,0.0,0.0429335832595825,4.790745258331299,0.4324802160263061,0.0808238387107849,1.0,1.0,0.5498256087303162,7.0,12.0,3.0,4.0,0.0512499995529651,0.1430791169404983,-4.796849250793457
ADRJOSVISGVHNG-UHFFFAOYSA-O,ADRJOSVISGVHNG,COc1ccc(CNC(=O)C[NH2+]C(C)c2ccc(F)cc2)cc1,geom_drugs,True,batch1,-5.142725944519043,0.2413432449102401,3.3011715412139893,3.99927282333374,2.363445281982422,1.0744946002960205,1.0,0.9711086750030518,0.5652173757553101,1.0,1.9298120737075808,0.0,0.0,4.027594089508057,0.2433575093746185,0.0,0.6671261191368103,0.0,0.0,5.0,19.0,3.0,3.0,0.0,0.0805521756410598,-5.142725944519043
ADSICTPXYZSSMM-UHFFFAOYSA-N,ADSICTPXYZSSMM,CC1(CC(=O)Nc2ccccc2)NC(=S)N(c2ccccc2)N1,geom_drugs,True,batch1,-5.114371299743652,0.2522977888584137,2.418954372406006,3.2649636268615723,2.980142116546631,1.048315405845642,1.0,0.9711086750030518,0.6521739363670349,0.0,2.365353584289551,0.0,0.0,1.6993263959884644,0.3337927758693695,0.0,0.6770769357681274,0.0,0.0,1.0,19.0,5.0,1.0,0.0,0.4563838243484497,-5.114371299743652
ADUXFABNJHVZNO-UHFFFAOYSA-N,ADUXFABNJHVZNO,CCSc1nnc(CNc2ccc(F)cc2)n1CC1CCCO1,geom_drugs,True,batch1,-4.936285495758057,0.2513530254364013,2.1935513019561768,3.701719760894776,2.365651845932007,1.074150562286377,1.0,1.0,0.695652186870575,0.0,2.2915143966674805,0.0,0.0,4.3776702880859375,0.3323644995689392,0.0,0.7298644781112671,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.1717239469289779,-4.936285495758057
ADYHLAWJIZNJMM-UHFFFAOYSA-N,ADYHLAWJIZNJMM,CCCc1noc2c1C(c1cc(Br)ccc1F)C(C#N)=C(N)N2,geom_drugs,True,batch1,-4.559027671813965,0.197515532374382,4.712246894836426,5.016964912414551,1.1250197887420654,1.0185519456863403,0.7737551331520081,0.7737551331520081,0.3913043439388275,0.0,2.439223289489746,0.0,0.0,6.866513729095459,0.2231209874153137,0.0,0.7075943350791931,0.0,0.0,4.0,13.0,0.0,1.0,0.0,0.1861538141965866,-4.559027671813965
ADYKIWQYRJDHRU-UHFFFAOYSA-N,ADYKIWQYRJDHRU,Cc1ccc2cc(C#N)c(NCCNC(=O)C3CC3)nc2c1C,geom_drugs,True,batch1,-6.3857502937316895,0.2320505529642105,3.834322929382324,4.385117053985596,1.2037224769592283,1.0539928674697876,1.0,1.0,0.6086956262588501,2.0,1.940561294555664,0.0,0.0,7.962710380554199,0.2653258442878723,0.0,0.745008111000061,0.0,0.0,7.0,21.0,2.0,1.0,0.1187333315610885,0.2226405888795852,-6.3857502937316895
AEAHERKUIKJFSJ-UHFFFAOYSA-N,AEAHERKUIKJFSJ,CCOC(=O)c1ccc(NCC(O)COc2ccccc2)cc1,geom_drugs,True,batch1,-5.58490800857544,0.2616714239120483,1.7028625011444092,3.312573194503784,2.70762038230896,1.0655770301818848,1.0,0.94516521692276,0.6086956262588501,1.0,1.6650837659835815,0.0,0.0445624478161335,2.646658420562744,0.7164067625999451,0.0481075085699558,0.3837176263332367,0.0,0.0,7.0,18.0,4.0,2.0,0.1038666665554046,0.2111128270626068,-5.58490800857544
AECYXACDIKKMNV-UHFFFAOYSA-N,AECYXACDIKKMNV,CCC12CN3CC(CC)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O,geom_drugs,True,batch1,-5.711650848388672,0.2646865546703338,3.32883620262146,4.219837188720703,1.970436453819275,1.028071641921997,1.0,0.7457547783851624,0.6086956262588501,1.0,1.8334852457046509,0.0,0.0472851395606994,3.197010040283203,0.0,0.0945704877376556,0.1186521276831626,0.0,0.0,6.0,14.0,6.0,1.0,0.2832857072353363,0.1752314269542694,-5.711650848388672
AEGLWNHGHXMCRX-UHFFFAOYSA-N,AEGLWNHGHXMCRX,CCOC(=O)C(=NC(C)CC)NNc1cccc(C(F)(F)F)c1,geom_drugs,True,batch1,-6.014468669891357,0.2012139409780502,4.677125930786133,5.538678646087647,3.036421298980713,1.0523871183395386,0.8595577478408813,0.7721186280250549,0.47826087474823,2.0,1.704212307929993,0.0,0.0093478942289948,4.43776798248291,0.0,0.0274211764335632,0.1137179806828498,0.0,0.0,3.0,13.0,1.0,0.0,0.0090666664764285,0.5455501079559326,-6.014468669891357
AEJOJPTZMCFRAK-UHFFFAOYSA-O,AEJOJPTZMCFRAK,Cc1ccccc1N1CC[NH+](Cc2cccc(C(=O)O)c2)CC1,geom_drugs,True,batch1,-6.250916481018066,0.3122209310531616,3.312253713607788,4.558316707611084,1.9981836080551147,1.0798853635787964,1.0,1.0,0.6086956262588501,0.0,2.4041662216186523,0.0,0.1356062293052673,3.700139760971069,0.5880610346794128,0.1443571299314499,1.0,0.0,0.0,5.0,26.0,2.0,2.0,0.0,0.1673076450824737,-6.250916481018066
AEMGXLDTHKNMOY-UHFFFAOYSA-N,AEMGXLDTHKNMOY,Oc1ccc(Cl)cc1C(C#Cc1ccccc1)N1CCOCC1,geom_drugs,True,batch1,-5.725887298583984,0.2096066623926162,3.9391932487487793,3.979658603668213,0.8588305711746216,1.0616201162338257,0.8714034557342529,0.8714034557342529,0.3913043439388275,1.0,1.8413366079330444,0.0,0.0,5.553817272186279,0.5183636546134949,0.0,1.0,0.0,0.0,4.0,17.0,0.0,1.0,0.0,0.3336695432662964,-5.725887298583984
AETIKCCMQKILKG-UHFFFAOYSA-N,AETIKCCMQKILKG,CC1=CC(C)(C)n2c(O)c(N=NC(N)=S)c3c(C)c(C)cc1c32,geom_drugs,True,batch1,-4.550221920013428,0.2027494758367538,5.680058002471924,5.041625499725342,-0.4181780219078064,1.0641720294952393,0.8443340063095093,0.520400881767273,0.4347825944423675,1.0,1.684999942779541,0.0,0.0,6.392174243927002,0.1582212001085281,0.0,0.900353193283081,0.0,0.0,0.0,9.0,3.0,3.0,0.1589999943971634,0.1139518618583679,-4.550221920013428
AEYPQFYJZZSTFX-UHFFFAOYSA-N,AEYPQFYJZZSTFX,COCCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,geom_drugs,True,batch1,-3.667613029479981,0.2427579462528228,4.238604545593262,5.151490688323975,2.481328010559082,1.0781935453414917,1.0,0.676061749458313,0.47826087474823,1.0,1.9272191524505613,0.0,0.0033686188980937,6.090000152587891,0.1746432781219482,0.0543625354766845,0.5852457880973816,0.0,0.0,9.0,15.0,5.0,3.0,0.6317592859268188,0.138747826218605,-3.667613029479981
AFEKTUOMRLPOQB-UHFFFAOYSA-N,AFEKTUOMRLPOQB,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,geom_drugs,True,batch1,-5.133225440979004,0.2404972612857818,4.136872291564941,4.793406009674072,1.817846655845642,1.1194838285446167,1.0,0.949233889579773,0.52173912525177,1.0,1.6562236547470093,0.0,0.0,4.784648895263672,0.3475904762744903,0.0,0.8921383023262024,1.0,0.5278654098510742,7.0,19.0,2.0,2.0,0.0177333336323499,0.1854663640260696,-5.133225440979004
AFVMNUGQKKDZQF-UHFFFAOYSA-N,AFVMNUGQKKDZQF,O=C(CN1CCSc2ccccc21)NCCCc1ccccc1,geom_drugs,True,batch1,-5.321412563323975,0.2407306879758834,2.512589931488037,3.1881303787231445,1.7891364097595217,1.1025376319885254,1.0,1.0,0.695652186870575,1.0,2.051898956298828,0.0,0.0,3.911386489868164,0.0,0.0,0.6530055403709412,0.0,0.0,12.0,25.0,3.0,2.0,0.0,0.1841913610696792,-5.321412563323975
AFYAZUJOYKGCKI-UHFFFAOYSA-N,AFYAZUJOYKGCKI,CN1c2ccccc2C(O)=C(C(=S)Nc2ccccc2)S1(=O)=O,geom_drugs,True,batch1,-4.455024242401123,0.2094554156064987,5.038285255432129,5.337931156158447,1.4537866115570068,1.017032265663147,0.8210479021072388,0.6460495591163635,0.3913043439388275,0.0,2.155715227127075,0.0,0.0,7.512495994567871,0.0,0.0,0.2565570175647735,0.0,0.0,5.0,12.0,1.0,1.0,0.0321333333849906,0.1454152166843414,-4.455024242401123
AFYNRNHNFHBFCU-UHFFFAOYSA-O,AFYNRNHNFHBFCU,CCOC(=O)CNC(=O)OC1CC[NH+]2Cc3ccccc3N=C12,geom_drugs,True,batch1,-4.233522891998291,0.2840056717395782,3.5501549243927,3.411803722381592,2.607493162155152,1.0287598371505735,1.0,0.7498234510421753,0.52173912525177,0.0,2.3288803100585938,0.0,0.0680928751826286,2.446897029876709,0.4079795479774475,0.0784658566117286,1.0,1.0,0.2508120536804199,7.0,16.0,5.0,2.0,0.2551190555095672,0.278814285993576,-4.233522891998291
AGDIHAUCBSEHNA-UHFFFAOYSA-N,AGDIHAUCBSEHNA,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)c(N)c1,geom_drugs,True,batch1,-5.608940601348877,0.2509325742721557,0.7763171792030334,2.415154218673706,3.276355504989624,1.0516128540039062,1.0,1.0,0.695652186870575,1.0,1.8952057361602783,0.0,0.0195142962038517,2.2863218784332275,0.0132984286174178,0.0480862557888031,0.9330390095710754,0.0,0.0,2.0,22.0,4.0,3.0,0.1684000045061111,0.1997739970684051,-5.608940601348877
AGDOASTUAHAFPL-UHFFFAOYSA-N,AGDOASTUAHAFPL,CCCn1c(N)c(C(=O)CSc2nc(C)cs2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.393531799316406,0.2494718730449676,2.6014211177825928,1.6901832818984983,2.1652393341064453,1.0741218328475952,1.0,0.7935730814933777,0.6086956262588501,1.0,1.9222643375396729,0.0,0.0180400647222995,5.078873634338379,0.7566359043121338,0.0436034686863422,0.6609809994697571,0.0,0.0,7.0,14.0,3.0,1.0,0.285571426153183,0.3189699649810791,-5.393531799316406
AGFPMOLONYLWHZ-UHFFFAOYSA-N,AGFPMOLONYLWHZ,Cc1cc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)no1,geom_drugs,True,batch1,-6.040695667266846,0.2758097946643829,3.232787847518921,2.289148330688477,0.8083078861236572,1.0335770845413208,1.0,1.0,0.6086956262588501,2.0,1.919246792793274,0.0,0.0949834063649177,2.774549722671509,0.7348138689994812,0.0993803292512893,1.0,1.0,0.7627899050712585,11.0,22.0,3.0,4.0,0.1560000032186508,0.0956596881151199,-6.040695667266846
AGGKTSDUSOKKDG-XNTDXEJSSA-N,AGGKTSDUSOKKDG,CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccco2)c1,geom_drugs,True,batch1,-4.9905195236206055,0.2520245909690857,4.484889030456543,5.484213352203369,3.3492367267608643,1.0546236038208008,1.0,0.8235852122306824,0.52173912525177,0.0,2.266284704208374,0.0,0.0,2.6917717456817627,0.8706484436988831,0.0,0.599861741065979,0.0,0.0,6.0,17.0,3.0,0.0,0.1924285739660263,0.315862774848938,-4.9905195236206055
AGJBLWCLQCKRJP-UHFFFAOYSA-O,AGJBLWCLQCKRJP,CC[NH+](CC)CCOC(=O)C(c1ccccc1)C1CCCCC1,geom_drugs,True,batch1,-4.684764385223389,0.2638660967350006,3.944669246673584,3.2298285961151123,1.0781553983688354,1.200688123703003,1.0,0.9711086750030518,0.52173912525177,1.0,1.7737261056900024,0.0,0.0528893806040287,4.28989315032959,0.5632227659225464,0.0711769759654998,0.2550762295722961,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.1590928137302398,-4.684764385223389
AGMKELOWIMGFLD-UHFFFAOYSA-O,AGMKELOWIMGFLD,CC1CC(C)(C)N(C(=O)CN2CC[NH+](C)CC2)c2ccccc21,geom_drugs,True,batch1,-1.968635082244873,0.247942179441452,6.561415672302246,6.6330108642578125,1.9078956842422483,1.1571612358093262,0.751234769821167,0.6022999882698059,0.304347813129425,0.0,2.210472345352173,0.0,0.1331813484430313,3.2519423961639404,0.4546569883823395,0.1332712173461914,1.0,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.3180059790611267,-1.968635082244873
AGOBUXGQCMEWBE-UHFFFAOYSA-N,AGOBUXGQCMEWBE,CCN1CCCC1Cn1cnc2c([nH]c3ccc(Cl)cc32)c1=O,geom_drugs,True,batch1,-7.641367435455322,0.3016572296619415,0.5380883812904358,1.5171113014221191,3.1807570457458496,1.0429821014404297,1.0,1.0,0.8260869383811951,0.0,2.1829521656036377,0.0,0.1091187298297882,4.142448425292969,0.5057259202003479,0.1362496465444564,1.0,0.0,0.0,3.0,23.0,5.0,2.0,0.0,0.1642452925443649,-7.641367435455322
AGTCPCCQTKEKEV-UHFFFAOYSA-N,AGTCPCCQTKEKEV,CSc1nc(N2CCN(C)CC2)c2c(c1C#N)CC(C)(C)OC2,geom_drugs,True,batch1,-3.991637706756592,0.2698645889759063,5.1922760009765625,4.4910197257995605,1.1286113262176514,1.1181361675262451,0.9506452083587646,0.8017104268074036,0.3913043439388275,0.0,2.227327585220337,0.0,0.0704229772090911,1.5819127559661863,0.8433061242103577,0.135513499379158,1.0,0.0,0.0,9.0,18.0,2.0,2.0,0.0,0.1959799826145172,-3.991637706756592
AGXMCCATPJQHMY-UHFFFAOYSA-O,AGXMCCATPJQHMY,CCOC(=O)N1CCC(N2CC[NH+](c3ccccc3)CC2)CC1,geom_drugs,True,batch1,-6.094242095947266,0.2514762580394745,2.8906707763671875,3.816641330718994,2.805183172225952,1.1277132034301758,1.0,1.0,0.6086956262588501,0.0,2.310882329940796,0.0,0.002368175657466,6.458944320678711,0.0,0.0673866271972656,0.3824351131916046,0.0,0.0,5.0,26.0,2.0,1.0,0.0,0.134549543261528,-6.094242095947266
AHESAKCLGLIIOI-UHFFFAOYSA-N,AHESAKCLGLIIOI,Cc1cccc(C2NC(c3cccc(C)c3)C(C)C(=O)C2C)c1,geom_drugs,True,batch1,-5.597089767456055,0.2660533487796783,3.956538200378418,4.667544364929199,2.144198417663574,1.1147526502609253,1.0,1.0,0.47826087474823,0.0,2.102644681930542,0.0,0.0344421565532684,4.658815383911133,0.2676299810409546,0.1172682344913482,0.9281397461891174,0.0,0.0,3.0,22.0,1.0,1.0,0.0,0.0889247506856918,-5.597089767456055
AHIICCMXLOFYNH-UHFFFAOYSA-N,AHIICCMXLOFYNH,COCCn1c(N)c(C(=S)NC(=O)c2cccs2)c(=O)[nH]c1=O,geom_drugs,True,batch1,-5.663218021392822,0.2528572678565979,3.68792724609375,5.058714389801025,2.704431772232056,1.0208171606063845,1.0,0.7716982960700989,0.5652173757553101,1.0,1.877377986907959,0.0,0.0198870953172445,2.654820919036865,0.0642916560173034,0.0428421869874,0.6032614707946777,0.0,0.0,5.0,14.0,5.0,2.0,0.6167708039283752,0.2170665264129638,-5.663218021392822
AHLQKYJDCPDWIH-UHFFFAOYSA-N,AHLQKYJDCPDWIH,COc1cc(CNC2CCCCCCC2)ccc1OCC(N)=O,geom_drugs,True,batch1,-5.947763442993164,0.2535650432109833,2.328790187835694,3.1408944129943848,3.000629186630249,1.139584183692932,1.0,0.9970521926879884,0.6521739363670349,1.0,1.8745652437210083,0.0,0.0294560305774211,5.06719970703125,0.0,0.1408442258834839,0.7934360504150391,0.0,0.0,6.0,20.0,5.0,4.0,0.2263333350419998,0.1355485916137695,-5.947763442993164
AHMXJQJRAOUDND-MHWRWJLKSA-N,AHMXJQJRAOUDND,COC(=O)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1,geom_drugs,True,batch1,-4.854182243347168,0.2514980435371399,3.511383056640625,4.24458122253418,1.6977471113204956,1.072602152824402,1.0,1.0,0.6086956262588501,0.0,2.2650935649871826,0.0,0.0002226736396551,7.808729648590088,0.3001765012741089,0.0450624302029609,0.5097959041595459,0.0,0.0,9.0,21.0,2.0,1.0,0.0378888882696628,0.3026398122310638,-4.854182243347168
AHNCEMPSZPZZTF-RWGRRXIQSA-N,AHNCEMPSZPZZTF,COc1ccc(N/N=C(\C#N)C(=N)SCc2ccccc2)cc1,geom_drugs,True,batch1,-4.933145523071289,0.2521499097347259,1.2981672286987305,2.4100711345672607,3.1349594593048096,1.051641583442688,1.0,0.8413913249969482,0.695652186870575,0.0,2.2878212928771973,0.0,0.0,2.712941646575928,0.0,0.0,0.5392622947692871,1.0,0.4440767467021942,8.0,14.0,5.0,1.0,0.3543333411216736,0.3440403938293457,-4.933145523071289
AHRCLBDOMXQPIL-UHFFFAOYSA-N,AHRCLBDOMXQPIL,CCC(C)N(C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1,geom_drugs,True,batch1,-5.709549903869629,0.2830604612827301,1.1264407634735107,2.0556986331939697,3.307957649230957,1.188415765762329,1.0,1.0,0.6521739363670349,1.0,2.031939744949341,0.0,0.0954874604940414,3.495138645172119,0.4591217637062073,0.0975896641612052,0.4278431236743927,0.0,0.0,12.0,25.0,3.0,3.0,0.0,0.2842082381248474,-5.709549903869629
AHZAJUMYTRKYHO-CNHKJKLMSA-N,AHZAJUMYTRKYHO,Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(F)cc2)c1O,geom_drugs,True,batch1,-4.659422874450684,0.2911902368068695,4.077466011047363,4.741782188415527,2.7876574993133545,1.008946180343628,1.0,0.7716982960700989,0.5652173757553101,0.0,2.1691882610321045,0.0,0.080724149942398,3.241398811340332,0.0,0.1615174859762191,0.3407553434371948,0.0,0.0,2.0,15.0,5.0,1.0,0.4134722352027893,0.1531043648719787,-4.659422874450684
AICDQXIWWSLIDU-UHFFFAOYSA-O,AICDQXIWWSLIDU,Cc1ccc(SCCN2CC[NH+](Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,-5.256102561950684,0.2423213571310043,3.339358329772949,4.249767780303955,3.0087101459503174,1.1686594486236572,1.0,1.0,0.5652173757553101,1.0,1.762016773223877,0.0,0.0048221116885542,6.464599132537842,0.0,0.1384849101305008,1.0,0.0,0.0,6.0,23.0,1.0,0.0,0.0,0.1383789181709289,-5.256102561950684
AICNPCABIMNBQK-UHFFFAOYSA-N,AICNPCABIMNBQK,CN(C)CC(O)COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch1,-5.299310207366943,0.2425683438777923,3.87955379486084,4.341226577758789,1.440728783607483,1.1371469497680664,0.9629845023155212,0.9070757627487184,0.47826087474823,1.0,1.931768536567688,0.0,0.0255417469888925,5.466350555419922,0.4511375725269317,0.0922406092286109,1.0,0.0,0.0,7.0,16.0,1.0,3.0,0.0,0.20467209815979,-5.299310207366943
AICRJSOJSMKVPP-UHFFFAOYSA-N,AICRJSOJSMKVPP,COC(=O)c1cccnc1NC(=S)NNC(=O)c1ccccc1,geom_drugs,True,batch1,-4.546788215637207,0.2515037953853607,3.867719888687134,3.1347267627716064,0.7885186672210693,0.9986236691474916,1.0,0.7198113203048706,0.5652173757553101,1.0,1.7570421695709229,0.0,0.0125542683526873,5.50687313079834,0.7743734121322632,0.0474879890680313,0.8347569108009338,0.0,0.0,5.0,12.0,4.0,2.0,0.308095246553421,0.2211018651723861,-4.546788215637207
AIHWUIWUCOOPHK-BQYQJAHWSA-N,AIHWUIWUCOOPHK,O=C(/C=C/c1cccc(Br)c1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-4.808879375457764,0.3011951148509979,2.8022537231445312,3.693371295928955,3.30214786529541,1.0720000267028809,1.0,1.0,0.6521739363670349,0.0,2.4088385105133057,0.0,0.1106211170554161,2.286681890487671,0.5639738440513611,0.1362714022397995,0.5406551361083984,0.0,0.0,2.0,22.0,4.0,0.0,0.0,0.1325094103813171,-4.808879375457764
AIPXLPATXQGPKB-UHFFFAOYSA-O,AIPXLPATXQGPKB,c1cc2c(cc1C1CCCCC1)c1c3n2CCC[NH2+]C3CCC1,geom_drugs,True,batch1,-6.0928568840026855,0.2507272958755493,3.748621702194214,4.471254348754883,1.65039324760437,1.1184803247451782,1.0,1.0,0.5652173757553101,0.0,2.316084146499634,0.0,0.0004853505233768,7.986623764038086,0.3975699841976166,0.1491656452417373,1.0,0.0,0.0,4.0,26.0,0.0,0.0,0.0,0.1306198388338089,-6.0928568840026855
AIYNFUFJDLLNBI-LGMDPLHJSA-O,AIYNFUFJDLLNBI,O=C(/C=C1\[NH2+]C2(CCCC2)Cc2ccccc21)N1CCOCC1,geom_drugs,True,batch1,-4.36559534072876,0.2006259709596634,5.299707889556885,4.54750394821167,-0.220871552824974,1.0756702423095703,0.8372625708580017,0.7757669687271118,0.3478260934352875,1.0,1.8086059093475344,0.0,0.0,5.137317657470703,0.7527226805686951,0.0,1.0,0.0,0.0,6.0,17.0,1.0,3.0,0.0,0.1898532807826995,-4.36559534072876
AIZFURKCXXCIDT-UHFFFAOYSA-N,AIZFURKCXXCIDT,c1nc(NCCN2CCOCC2)c2c3c(sc2n1)CCCCC3,geom_drugs,True,batch1,-4.008494377136231,0.272364854812622,3.96978211402893,4.707331657409668,2.141390800476074,1.0958566665649414,1.0,0.8276538848876953,0.47826087474823,0.0,2.1227362155914307,0.0,0.0478164814412593,2.153454542160034,0.0,0.1257545351982116,0.2464893162250518,0.0,0.0,5.0,19.0,4.0,3.0,0.0,0.1002162322402,-4.008494377136231
AJCHBOPBFNXIGM-UHFFFAOYSA-N,AJCHBOPBFNXIGM,Cc1ccc(CN2CCN(C3CCOCC3)CC2CCO)cc1,geom_drugs,True,batch1,-5.904255390167236,0.2422395795583725,3.904621601104736,5.115523338317871,2.159696340560913,1.1563297510147097,1.0,1.0,0.52173912525177,1.0,1.9385977983474727,0.0,0.0045189093798398,6.375861167907715,0.0,0.1124986633658409,0.381098210811615,0.0,0.0,5.0,25.0,1.0,1.0,0.0,0.0798457786440849,-5.904255390167236
AJLLTHJQJXHYST-UHFFFAOYSA-N,AJLLTHJQJXHYST,CC(=O)c1ccc(NC(=S)NNC(=O)NC2CCCCC2)cc1,geom_drugs,True,batch1,-4.253279209136963,0.2600000202655792,0.6511905789375305,1.1174445152282717,2.894110202789306,1.0982365608215332,1.0,0.6679243445396423,0.6086956262588501,0.0,2.292121171951294,0.0,0.020435519516468,3.4588077068328857,0.0,0.0415612012147903,0.5900402665138245,0.0,0.0,5.0,11.0,5.0,2.0,0.309166669845581,0.1659451574087143,-4.253279209136963
AJMSVPUOSMJZIT-UHFFFAOYSA-N,AJMSVPUOSMJZIT,CCC1CCC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1,geom_drugs,True,batch1,-6.331399917602539,0.276478111743927,0.6537933349609375,1.5933858156204224,2.909053087234497,1.1190824508666992,1.0,1.0,0.6521739363670349,0.0,2.42655348777771,0.0,0.0577249154448509,3.2193267345428467,0.2374529093503952,0.1154606118798255,0.287834882736206,0.0,0.0,9.0,30.0,2.0,2.0,0.0,0.1237306147813797,-6.331399917602539
AKAYIMHOINNTSP-UHFFFAOYSA-N,AKAYIMHOINNTSP,OCCC1CN(CCCn2cccn2)CCN1C1CCCCC1,geom_drugs,True,batch1,-5.646546363830566,0.2770281434059143,2.5452816486358643,3.540661334991455,2.0544559955596924,1.1774049997329712,1.0,1.0,0.6521739363670349,0.0,2.156928300857544,0.0,0.0597932450473308,4.409997463226318,0.403511494398117,0.086221195757389,0.4580349326133728,0.0,0.0,16.0,28.0,4.0,1.0,0.0,0.2279421687126159,-5.646546363830566
AKFKIPMXHJOUBH-UHFFFAOYSA-N,AKFKIPMXHJOUBH,S=C(NCc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch1,-6.288968086242676,0.2406178414821624,2.2979772090911865,2.4520938396453857,3.2127065658569336,1.1099928617477417,1.0,1.0,0.695652186870575,1.0,2.009159564971924,0.0,0.0,2.9683988094329834,0.6365048885345459,0.0,0.4857044219970703,0.0,0.0,9.0,23.0,3.0,3.0,0.0,0.177446186542511,-6.288968086242676
AKQJFRFSGLFOOG-UHFFFAOYSA-N,AKQJFRFSGLFOOG,Cc1cc(OCC(O)CN2C(C)CCCC2C)ccc1C(C)C,geom_drugs,True,batch1,-5.796670436859131,0.2687142193317413,3.157872676849365,2.826866865158081,0.8529068827629089,1.2075985670089722,1.0,1.0,0.5652173757553101,1.0,1.897324562072754,0.0,0.0636878088116645,4.119760513305664,0.6876223683357239,0.0786873996257782,1.0,0.0,0.0,16.0,28.0,1.0,2.0,0.0,0.1589134335517883,-5.796670436859131
AKQRIMAIGHZUEL-UHFFFAOYSA-N,AKQRIMAIGHZUEL,COc1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1,geom_drugs,True,batch1,-5.446279048919678,0.2418727427721023,1.707859992980957,2.9783103466033936,2.277317523956299,1.0584659576416016,1.0,1.0,0.6521739363670349,1.0,2.007031917572021,0.0,0.0,4.200489521026611,0.3822144567966461,0.0,0.22409388422966,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1627470999956131,-5.446279048919678
AKQVGRIQAGGGGC-UHFFFAOYSA-N,AKQVGRIQAGGGGC,Cc1c(O)c(CN2CCCCC2)cc2c3c(c(=O)oc12)CCC3,geom_drugs,True,batch1,-5.578215599060059,0.2761891484260559,4.370934963226318,3.981061458587648,0.7168152332305908,1.0535054206848145,1.0,1.0,0.6086956262588501,1.0,1.8348915576934808,0.0,0.0758185312151908,4.000033855438232,0.5929456353187561,0.0889750719070434,1.0,0.0,0.0,6.0,26.0,2.0,2.0,0.0,0.1429678499698639,-5.578215599060059
AKVSDAFSURZRKP-UHFFFAOYSA-O,AKVSDAFSURZRKP,CCOC(=O)C1CC[NH+](CCC(=O)Nc2ccccc2Cl)CC1,geom_drugs,True,batch1,-5.155731678009033,0.2573040723800659,3.9767000675201416,5.308261871337891,2.725481033325196,1.1232974529266355,1.0,0.953302562236786,0.47826087474823,1.0,2.0234882831573486,0.0,0.0374419763684272,3.5594871044158936,0.0,0.0773427858948707,0.3774367570877075,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.1800655275583267,-5.155731678009033
AKYMRCQLLXGNQO-UHFFFAOYSA-N,AKYMRCQLLXGNQO,CCNc1nc(Oc2ccc(=O)[nH]n2)nc(N2CCOCC2)n1,geom_drugs,True,batch1,-4.617546558380127,0.2674067318439483,3.243571281433105,4.367835998535156,2.314706802368164,0.9835411906242372,1.0,0.4944573938846588,0.6086956262588501,1.0,1.8720684051513672,0.0,0.0439948067069053,3.764300584793091,0.3493264317512512,0.0476403646171093,0.805711030960083,0.0,0.0,2.0,8.0,8.0,2.0,0.7753333449363708,0.3010609447956085,-4.617546558380127
ALAZKHHIMOUNCX-UHFFFAOYSA-N,ALAZKHHIMOUNCX,O=C(NCCCN1CCOCC1)c1cc2ccccc2oc1=O,geom_drugs,True,batch1,-5.954864978790283,0.28875732421875,0.8192514777183533,1.9520474672317505,3.2703945636749268,1.0320574045181274,1.0,1.0,0.739130437374115,0.0,2.2585654258728027,0.0,0.0791090801358223,2.8947322368621826,0.6092458963394165,0.0809737294912338,1.0,0.0,0.0,7.0,20.0,5.0,3.0,0.1636111140251159,0.1521677672863006,-5.954864978790283
ALCJFAXWTOICIL-CYVLTUHYSA-N,ALCJFAXWTOICIL,CC12CN3CCN(CC(C3)/C1=N/NC(=O)Nc1ccccc1)C2,geom_drugs,True,batch1,-6.617720127105713,0.2652497291564941,2.9317619800567627,2.9162967205047607,1.340995192527771,1.048974871635437,1.0,1.0,0.6521739363670349,1.0,2.0350096225738525,0.0,0.0510710142552852,1.8462998867034912,0.9133134484291076,0.0807487964630127,1.0,0.0,0.0,10.0,27.0,4.0,2.0,0.0,0.3381619453430176,-6.617720127105713
ALESYBZBLIOROR-UHFFFAOYSA-N,ALESYBZBLIOROR,Cc1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)s1,geom_drugs,True,batch1,-4.541310787200928,0.1905677765607834,4.824589252471924,5.297974109649658,0.9990909099578856,1.0722293853759766,0.7966358065605164,0.4985260963439941,0.3913043439388275,1.0,1.9140021800994875,0.0,0.0,4.8187665939331055,0.3553492426872253,0.0,0.8417328596115112,0.0,0.0,5.0,10.0,2.0,1.0,0.040833331644535,0.1498527079820633,-4.541310787200928
ALFXWENBLFJONZ-UHFFFAOYSA-N,ALFXWENBLFJONZ,O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1,geom_drugs,True,batch1,-5.908200263977051,0.3068574666976928,2.251131534576416,1.7050364017486572,3.020238876342773,1.0699068307876587,1.0,1.0,0.6521739363670349,0.0,2.2211012840271,0.0,0.1230632215738296,3.0947344303131104,0.8168827295303345,0.1234045997262001,0.6292128562927246,0.0,0.0,7.0,24.0,3.0,2.0,0.0,0.1556922346353531,-5.908200263977051
ALGFHGCJNGAOGX-UHFFFAOYSA-N,ALGFHGCJNGAOGX,CCN1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1,geom_drugs,True,batch1,-6.687837600708008,0.2866063117980957,1.1270296573638916,2.86344051361084,2.585237979888916,1.0706236362457275,1.0,1.0,0.739130437374115,1.0,2.039679527282715,0.0,0.1003317385911941,4.274965763092041,0.6808153390884399,0.1339370459318161,0.527020275592804,0.0,0.0,10.0,22.0,4.0,3.0,0.0,0.1714896261692047,-6.687837600708008
ALHSRWGYMUNWBV-UHFFFAOYSA-N,ALHSRWGYMUNWBV,Cc1ccccc1CSCC(=O)NNC(=S)NCC1CCCO1,geom_drugs,True,batch1,-5.388786315917969,0.2302518486976623,3.120314121246338,3.374650239944458,2.950357675552368,1.1481577157974243,1.0,0.9970521926879884,0.6086956262588501,2.0,2.0252444744110107,0.0,0.0,3.7759487628936768,0.3114825189113617,0.0,0.3203757405281067,0.0,0.0,4.0,19.0,3.0,0.0,0.0239000003784894,0.1757796555757522,-5.388786315917969
ALIZMWHXZFYRIE-LCYFTJDESA-N,ALIZMWHXZFYRIE,CCOC(=O)COc1ccc(/C=C2\NC(=S)N(CC)C2=O)cc1,geom_drugs,True,batch1,-5.580508708953857,0.2498987466096878,2.975886821746826,3.817006349563599,2.731207132339477,1.0579785108566284,1.0,1.0,0.6086956262588501,1.0,2.045492887496948,0.0,0.0177940279245376,1.3258717060089111,0.7684487104415894,0.04281772300601,1.0,0.0,0.0,6.0,21.0,3.0,3.0,0.0655833333730697,0.1695176213979721,-5.580508708953857
ALRJFDJUWBNIHC-UHFFFAOYSA-N,ALRJFDJUWBNIHC,CCc1nn(CC(=O)N2CCN(CC)CC2)c(=O)c2cccn12,geom_drugs,True,batch1,-6.289963245391846,0.3019072115421295,0.936346709728241,2.507404327392578,2.9121737480163574,1.068272352218628,1.0,1.0,0.782608687877655,0.0,2.239975929260254,0.0,0.1119487211108207,3.906072854995728,0.6271730661392212,0.1268081963062286,0.3206444680690765,0.0,0.0,12.0,22.0,7.0,2.0,0.0474999994039535,0.1358806639909744,-6.289963245391846
ALRTXKGJKFTQFE-QGOAFFKASA-N,ALRTXKGJKFTQFE,CN(C)c1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1,geom_drugs,True,batch1,-4.984254837036133,0.2695205509662628,3.0413339138031006,4.4040374755859375,2.5744166374206543,1.0941648483276367,1.0,1.0,0.6086956262588501,0.0,2.343285083770752,0.0,0.0414244197309017,2.4456229209899902,0.9317561388015748,0.0477577671408653,0.9501200914382936,0.0,0.0,13.0,22.0,5.0,1.0,0.0695833340287208,0.1972399652004242,-4.984254837036133
ALSFOCMVLCRBFL-UHFFFAOYSA-N,ALSFOCMVLCRBFL,Cc1ccc(-n2c(=O)cc(N3CC(C)OC(C)C3)[nH]c2=O)cc1,geom_drugs,True,batch1,-7.56840705871582,0.2593777775764465,1.481387495994568,3.026623487472534,2.869335651397705,1.040802836418152,1.0,0.9929835200309752,0.695652186870575,0.0,2.33908748626709,0.0,0.0149162374436855,1.970837950706482,0.2476461976766586,0.0435237772762775,0.7300376892089844,0.0,0.0,4.0,18.0,5.0,0.0,0.1018055528402328,0.1371338069438934,-7.56840705871582
ALXORZLHFWUYQC-UHFFFAOYSA-N,ALXORZLHFWUYQC,Cc1ccc(NC2=NCC(=O)N2CCc2ccccc2)cc1C,geom_drugs,True,batch1,-5.529540061950684,0.261663943529129,2.851074695587158,3.575066089630127,1.5765886306762695,1.0586953163146973,1.0,1.0,0.695652186870575,0.0,2.1931490898132324,0.0,0.0217776000499725,3.720343351364136,0.0,0.0466054938733577,0.4653516113758087,0.0,0.0,7.0,23.0,4.0,0.0,0.0,0.1583236902952194,-5.529540061950684
ALYVOKZTHSTUAG-UHFFFAOYSA-N,ALYVOKZTHSTUAG,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,geom_drugs,True,batch1,-6.132180690765381,0.233354702591896,0.3607049882411957,1.955667495727539,3.390687704086304,1.028903245925903,1.0,1.0,0.695652186870575,2.0,1.9662342071533203,0.0,0.0,3.216519832611084,0.493853360414505,0.0,0.8743309378623962,0.0,0.0,7.0,19.0,5.0,3.0,0.1704999953508377,0.1508378088474273,-6.132180690765381
AMBUNUYQAOENHV-UHFFFAOYSA-N,AMBUNUYQAOENHV,Cc1noc(C)c1C(=O)N1CCN(CCc2ccccc2)CC1,geom_drugs,True,batch1,-4.38613224029541,0.284394770860672,3.334146976470948,4.003543853759766,2.0616109371185303,1.0804301500320437,1.0,1.0,0.5652173757553101,0.0,2.269055128097534,0.0,0.0738010630011558,3.2778706550598145,0.0,0.1478260606527328,1.0,0.0,0.0,10.0,28.0,1.0,2.0,0.0,0.1697355061769485,-4.38613224029541
AMJALWSLNUODKC-VCHYOVAHSA-N,AMJALWSLNUODKC,COc1ccc(/C=N/NC(N)=S)cc1OC(=O)c1ccccc1,geom_drugs,True,batch1,-4.642080783843994,0.2540299594402313,4.36268949508667,4.898505687713623,1.1567580699920654,1.0235412120819092,1.0,0.6679243445396423,0.5652173757553101,0.0,2.1792104244232178,0.0,0.0007035906310193,6.946713447570801,0.2278396934270858,0.0470426194369792,0.0453721359372139,0.0,0.0,1.0,11.0,4.0,2.0,0.2882222235202789,0.1221405863761901,-4.642080783843994
AMKVXSZCKVJAGH-UHFFFAOYSA-O,AMKVXSZCKVJAGH,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1,geom_drugs,True,batch1,-6.059401988983154,0.2642173767089844,3.099605798721313,4.486935615539551,2.187681198120117,1.120200753211975,1.0,1.0,0.695652186870575,2.0,1.9472721815109253,0.0,0.0749517306685447,1.6722222566604614,0.8045858144760132,0.1343395560979843,1.0,0.0,0.0,8.0,28.0,2.0,2.0,0.0426666662096977,0.1683110892772674,-6.059401988983154
AMLPGMMUIOSAKO-ONNFQVAWSA-N,AMLPGMMUIOSAKO,CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-],geom_drugs,True,batch1,-5.864017009735107,0.2447440028190612,2.7162904739379883,4.038738250732422,2.6367321014404297,1.0103225708007812,1.0,1.0,0.6086956262588501,1.0,2.035897731781006,0.0,0.0,3.7018790245056152,0.8589957356452942,0.0,0.7303958535194397,0.0,0.0,3.0,20.0,2.0,1.0,0.1315555572509765,0.2248917371034622,-5.864017009735107
AMNZLBKZRWCODD-UHFFFAOYSA-N,AMNZLBKZRWCODD,O=C(CN1C(=O)COc2ccccc21)NCCCN1CCCC1,geom_drugs,True,batch1,-6.142075061798096,0.3133377730846405,1.5963354110717771,2.9026801586151123,2.618803262710572,1.0684157609939575,1.0,1.0,0.8260869383811951,0.0,2.2221052646636963,0.0,0.1373600959777832,3.354254007339477,0.4281027913093567,0.1381796300411224,0.266148030757904,0.0,0.0,14.0,28.0,6.0,3.0,0.0313333347439765,0.2402124553918838,-6.142075061798096
AMOIOCCMKDUCBH-UHFFFAOYSA-N,AMOIOCCMKDUCBH,NC(=O)c1c(C(F)(F)F)cc(-c2ccccc2)nc1NCCO,geom_drugs,True,batch1,-5.833299160003662,0.2115312218666076,4.434431552886963,4.784229278564453,1.262111783027649,0.9601720571517944,0.8810122013092041,0.8195165395736694,0.4347825944423675,2.0,1.913891077041626,0.0,0.0001824231585487,6.928842067718506,0.2020171582698822,0.0117963105440139,0.5630871057510376,0.0,0.0,4.0,15.0,1.0,2.0,0.0941333323717117,0.2750748097896576,-5.833299160003662
AMRRQBJPEVEQII-UHFFFAOYSA-N,AMRRQBJPEVEQII,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1,geom_drugs,True,batch1,-5.445929050445557,0.2524049580097198,4.094775199890137,3.3778645992279053,0.5211414694786072,1.0460214614868164,1.0,1.0,0.52173912525177,0.0,2.425917387008667,0.0,0.0,6.470880031585693,0.4565218389034271,0.0,1.0,0.0,0.0,10.0,24.0,1.0,1.0,0.0,0.1618864089250564,-5.445929050445557
ANFJHWXPFQOHQT-UHFFFAOYSA-N,ANFJHWXPFQOHQT,CC1CCC2(CC1)C(Nc1cccc(Cl)c1)=NC(=S)N2CC#N,geom_drugs,True,batch1,-4.424432754516602,0.2149509936571121,4.720064163208008,5.342126846313477,1.334574818611145,1.098408579826355,0.8566001057624817,0.7076653242111206,0.4347825944423675,0.0,2.2341315746307373,0.0,0.0,6.318346977233887,0.2280076444149017,0.0,0.5329087972640991,0.0,0.0,2.0,11.0,2.0,1.0,0.0,0.1030758097767829,-4.424432754516602
ANGKOCUUWGHLCE-UHFFFAOYSA-N,Glycopyrronium,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,labeled,True,batch0|batch1,-4.950972557067871,0.2538571357727051,3.257260322570801,2.501994371414185,1.9697694778442385,1.1354838609695437,1.0,1.0,0.5652173757553101,1.0,1.84893000125885,0.0,0.0300342738628387,1.91706120967865,0.7323448061943054,0.0453233420848846,0.6671985387802124,1.0,0.9683851599693298,9.0,23.0,4.0,3.0,0.0,0.1530309468507766,-4.950972557067871
APXUQHGXSMWLMY-UHFFFAOYSA-N,APXUQHGXSMWLMY,CCOC(=O)c1cc(CC)sc1NC(=O)CC1SC(N)=NC1=O,geom_drugs,True,batch1,-4.684174060821533,0.2124142944812774,4.089153289794922,5.174980163574219,2.6077826023101807,1.0606451034545898,0.8823896646499634,0.4466391503810882,0.47826087474823,1.0,1.8416045904159544,0.0,5.7002856920007616e-05,8.384617805480957,0.0,0.0472480356693267,0.8026849627494812,1.0,0.2494511306285858,5.0,8.0,5.0,1.0,0.6053571701049805,0.1697222590446472,-4.684174060821533
AQELBIYNMLQADG-UHFFFAOYSA-N,AQELBIYNMLQADG,Cc1cc(C(=O)NCC(c2ccco2)N(C)C)ccc1[N+](=O)[O-],geom_drugs,True,batch1,-6.111659049987793,0.2773283123970032,0.4063427150249481,1.966970920562744,3.2851853370666504,1.0413190126419067,1.0,1.0,0.739130437374115,0.0,2.209422826766968,0.0,0.0548659451305866,5.067549705505371,0.3585160970687866,0.1312138587236404,1.0,0.0,0.0,3.0,20.0,4.0,2.0,0.2725714147090912,0.1819747388362884,-6.111659049987793
AQFBSTJKGCSIHY-UHFFFAOYSA-N,AQFBSTJKGCSIHY,O=C(Cc1ncc(C(F)(F)F)cc1Cl)NNc1cccc(F)n1,geom_drugs,True,batch1,-6.255278587341309,0.2616842985153198,0.9483537673950196,2.132721424102783,3.402531623840332,0.934508979320526,1.0,0.956530511379242,0.695652186870575,1.0,2.032177448272705,0.0,0.0112123256549239,3.58418607711792,0.7563844323158264,0.0116337854415178,0.4938629567623138,0.0,0.0,2.0,16.0,4.0,0.0,0.0921333357691764,0.1678787022829055,-6.255278587341309
AQIAIEXIBRNTJJ-UHFFFAOYSA-N,AQIAIEXIBRNTJJ,CC(C)CCn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch1,-6.558609008789063,0.2517916262149811,1.917903184890747,3.3606810569763184,2.254361391067505,1.1068960428237915,1.0,0.9232904314994812,0.695652186870575,2.0,1.682544469833374,0.0,0.0469533577561378,2.051316976547241,0.8895449042320251,0.0653020069003105,1.0,0.0,0.0,7.0,19.0,7.0,2.0,0.4076041579246521,0.2770949602127075,-6.558609008789063
AQIZSTQRYSMBNZ-UHFFFAOYSA-N,AQIZSTQRYSMBNZ,CCCOc1ccc(C(=O)NCC2(N(C)C)CCCCC2)cc1,geom_drugs,True,batch1,-5.615124225616455,0.2580113410949707,0.5400108098983765,2.157775402069092,2.913047313690185,1.1694910526275637,1.0,1.0,0.695652186870575,0.0,2.228896379470825,0.0,0.0174735337495803,5.644749164581299,0.3521226942539215,0.0778580233454704,0.4741171300411224,0.0,0.0,5.0,23.0,4.0,3.0,0.0,0.1885905861854553,-5.615124225616455
AQKSZPZBPSWIIF-UHFFFAOYSA-N,AQKSZPZBPSWIIF,COc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1,geom_drugs,True,batch1,-4.674124240875244,0.2440098226070404,4.501340866088867,5.710041046142578,2.754710912704468,1.0194408893585205,1.0,0.7716982960700989,0.52173912525177,1.0,1.986435890197754,0.0,0.0,4.141668796539307,0.3715173304080963,0.0,0.9064662456512452,0.0,0.0,3.0,15.0,4.0,3.0,0.2162222266197204,0.0890081822872161,-4.674124240875244
AQLUVPHWTMOEFF-UHFFFAOYSA-N,AQLUVPHWTMOEFF,COCc1cc(C)nc2sc(C(=O)NC3CCCCC3)c(N)c12,geom_drugs,True,batch1,-4.593694686889648,0.2509723603725433,3.1213982105255127,4.065077304840088,1.981741428375244,1.089577078819275,1.0,1.0,0.6521739363670349,0.0,2.112058639526367,0.0,0.0,3.3834567070007324,0.3770731389522552,0.0,0.8060120940208435,0.0,0.0,6.0,22.0,3.0,2.0,0.1723999977111816,0.1525061577558517,-4.593694686889648
AQNSATIUKOMMOI-UHFFFAOYSA-N,AQNSATIUKOMMOI,O=C(CSc1ccccc1)N1CCCC(Nc2ccccc2)C1,geom_drugs,True,batch1,-6.186856746673584,0.2407306879758834,3.20690393447876,4.053427219390869,3.081941843032837,1.1025376319885254,1.0,1.0,0.6086956262588501,1.0,2.026756525039673,0.0,0.0,3.331040382385254,0.0,0.0,0.694753885269165,0.0,0.0,4.0,23.0,2.0,2.0,0.0,0.4367004930973053,-6.186856746673584
AQQWLZDKIOJRRN-UHFFFAOYSA-N,AQQWLZDKIOJRRN,CCN(CC)C(=S)SCC(=O)Nc1nc(=O)c2ccccc2s1,geom_drugs,True,batch1,-4.782786846160889,0.2406465411186218,2.62522840499878,3.4297144412994385,2.554102897644043,1.1079856157302856,1.0,0.8154478669166565,0.6521739363670349,1.0,2.079284906387329,0.0,0.0,2.201438665390014,0.0296454299241304,0.0,0.6601312160491943,0.0,0.0,2.0,13.0,4.0,0.0,0.0306666661053895,0.1709669530391693,-4.782786846160889
AQWVLDZLMLGJHI-UHFFFAOYSA-N,AQWVLDZLMLGJHI,COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Cl,geom_drugs,True,batch1,-5.159594535827637,0.2413649410009384,4.392697334289551,4.309587478637695,0.5621688365936279,0.9919999837875366,0.9791522026062012,0.8413913249969482,0.52173912525177,1.0,2.009054183959961,0.0,0.0,2.712815999984741,0.1888011544942855,0.0,0.5198830366134644,0.0,0.0,2.0,14.0,2.0,4.0,0.1899999976158142,0.1508651226758957,-5.159594535827637
AQXBOFITIDKLBX-UHFFFAOYSA-N,AQXBOFITIDKLBX,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1F,geom_drugs,True,batch1,-4.494174480438232,0.2614476382732391,3.702911615371704,3.0549204349517822,2.244136571884156,1.000602126121521,1.0,0.9970521926879884,0.5652173757553101,1.0,1.92612898349762,0.0,0.0351008921861648,2.067661762237549,0.3949480354785919,0.0483648851513862,0.5514029264450073,0.0,0.0,7.0,20.0,3.0,3.0,0.2533999979496002,0.2985542416572571,-4.494174480438232
AQZPIVMASFAHQG-UHFFFAOYSA-N,AQZPIVMASFAHQG,Cc1ccc(NC2CC(=O)N(CCc3ccccc3)C2=O)cc1,geom_drugs,True,batch1,-6.525611400604248,0.2423535138368606,0.2639742791652679,1.6505845785140991,3.3876521587371826,1.0471111536026,1.0,1.0,0.8260869383811951,1.0,2.029966354370117,0.0,0.0,1.2294477224349976,0.7071815133094788,0.0,1.0,0.0,0.0,8.0,25.0,4.0,1.0,0.0,0.4518567621707916,-6.525611400604248
ARAIBEBZBOPLMB-UFGQHTETSA-N,ARAIBEBZBOPLMB,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N,geom_drugs,True,batch1,-3.750694274902344,0.1010805815458297,5.376346588134766,5.690525054931641,0.9201176166534424,1.0201290845870972,0.5884687304496765,0.424764335155487,0.260869562625885,5.0,1.8362945318222048,0.0,1.0502201803319622e-05,8.709236145019531,0.0,0.0414669848978519,0.2640494406223297,0.0,0.0,4.0,9.0,2.0,6.0,0.4264242351055145,0.3375978171825409,-3.750694274902344
ARAIBEBZBOPLMB-UHFFFAOYSA-N,ARAIBEBZBOPLMB,CC(=O)NC1C(NC(=N)N)C=C(C(=O)O)OC1C(O)C(O)CO,geom_drugs,True,batch1,-4.943907260894775,0.2617774307727813,3.750654935836792,4.381636142730713,1.776696801185608,1.0233978033065796,1.0,0.7457547783851624,0.6086956262588501,1.0,1.8784873485565183,0.0,0.0401201099157333,3.2864580154418945,0.0,0.0401951521635055,0.8057227730751038,1.0,0.4747321009635925,9.0,14.0,6.0,5.0,1.0,0.982628583908081,-4.943907260894775
ARCOXMPSRJYGRO-UHFFFAOYSA-N,ARCOXMPSRJYGRO,Oc1cc2c(cc1CN1CCN(c3ncccn3)CC1)OCO2,geom_drugs,True,batch1,-6.462657451629639,0.2596221566200256,3.4505808353424072,4.812021732330322,2.231398105621338,0.992946207523346,1.0,0.9751774072647096,0.5652173757553101,1.0,1.817993402481079,0.0,0.0292287040501832,4.7931413650512695,0.1912199407815933,0.1102580353617668,0.1067004054784774,0.0,0.0,5.0,21.0,4.0,3.0,0.104285717010498,0.1234026104211807,-6.462657451629639
ARNJTOPPSMKCTN-UHFFFAOYSA-N,ARNJTOPPSMKCTN,Cc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1,geom_drugs,True,batch1,-5.955754280090332,0.2566559910774231,3.233144998550415,2.292069673538208,0.7627561688423157,1.0317132472991943,1.0,0.9670400023460388,0.6521739363670349,2.0,1.9371148347854608,0.0,0.0521706789731979,5.058322429656982,0.6954182982444763,0.1237002164125442,0.3133183717727661,1.0,0.5009642839431763,6.0,16.0,4.0,4.0,0.0674444437026977,0.133222609758377,-5.955754280090332
ARPAKTGFQWWJDV-UHFFFAOYSA-N,ARPAKTGFQWWJDV,Nn1cnnc1SCC(=O)Nc1ccc(C2CCCCC2)cc1,geom_drugs,True,batch1,-6.176323413848877,0.2311930060386657,2.014099836349488,2.8689188957214355,2.9923906326293945,1.0800859928131104,1.0,1.0,0.6086956262588501,2.0,1.8341078758239744,0.0,0.0,4.309173583984375,0.3200699687004089,0.0,0.510919451713562,0.0,0.0,6.0,23.0,2.0,2.0,0.1435000002384185,0.158311665058136,-6.176323413848877
ARTBPSOKXHYIJU-UHFFFAOYSA-N,ARTBPSOKXHYIJU,O=S(=O)(c1ccc(NCC2CCCCC2)nc1)N1CCOCC1,geom_drugs,True,batch1,-5.027874946594238,0.2506158351898193,2.5993223190307617,1.094390869140625,1.4349020719528198,1.1101361513137815,1.0,0.949233889579773,0.695652186870575,0.0,2.216442346572876,0.0,0.0,2.581001043319702,0.0,0.0,0.8457809090614319,0.0,0.0,10.0,20.0,6.0,2.0,0.1921666711568832,0.1595871150493621,-5.027874946594238
ASCBUEVCEVGOFP-UHFFFAOYSA-N,ASCBUEVCEVGOFP,CCN1c2ccccc2NC2N=C(OC)C(c3ccccc3)C21,geom_drugs,True,batch1,-5.223780632019043,0.216075986623764,4.818702697753906,5.836413383483887,2.108505725860596,1.046050190925598,0.8946895599365234,0.7457547783851624,0.4347825944423675,1.0,1.8713871240615845,0.0,0.0,7.109312057495117,0.0965222790837287,0.0,0.407124400138855,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.2304646223783493,-5.223780632019043
ASIINKDXMUDVDD-UHFFFAOYSA-N,ASIINKDXMUDVDD,CC(C)CCn1nnnc1C(C(C)C)N1CCC(C(N)=O)CC1,geom_drugs,True,batch1,-5.18339204788208,0.2501666843891144,3.42138147354126,2.3153655529022217,1.121612787246704,1.1648458242416382,1.0,1.0,0.6521739363670349,0.0,2.104101181030273,0.0,0.0,2.890615224838257,0.6587310433387756,0.0,0.5323168635368347,0.0,0.0,13.0,26.0,4.0,1.0,0.2850476205348968,0.1151098608970642,-5.18339204788208
ASJLBQBWZVWPIN-UHFFFAOYSA-N,ASJLBQBWZVWPIN,CCOc1cccc(C(=O)Nc2ccc(N3CCCC3)cc2)c1,geom_drugs,True,batch1,-5.288366317749023,0.2515859603881836,2.6884078979492188,3.449013948440552,3.144286155700684,1.066551923751831,1.0,1.0,0.6086956262588501,0.0,2.2207818031311035,0.0,0.0,4.550980091094971,0.3254509270191192,0.0,0.5662980675697327,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1404858380556106,-5.288366317749023
ASJRSTRSINEMRB-UHFFFAOYSA-N,ASJRSTRSINEMRB,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccccc1F,geom_drugs,True,batch1,-5.311450958251953,0.2865247130393982,1.291145920753479,2.490206956863404,3.322487592697144,1.0232831239700315,1.0,1.0,0.6086956262588501,0.0,2.2380237579345703,0.0,0.0728739723563194,3.08210825920105,0.2930871844291687,0.1462552547454834,0.7116802930831909,0.0,0.0,6.0,20.0,3.0,3.0,0.0,0.0972291529178619,-5.311450958251953
ASKXRQZYLWBHBH-UHFFFAOYSA-O,ASKXRQZYLWBHBH,CC[NH+](CC)CC#CCC(O)(c1ccccc1)C1CCCCC1,geom_drugs,True,batch1,-4.989733695983887,0.2643319964408874,4.065853118896484,3.9922244548797607,1.0561014413833618,1.206451654434204,1.0,1.0,0.52173912525177,1.0,1.9698294401168823,0.0,0.0539456643164157,5.077123165130615,0.659088134765625,0.1301744282245636,1.0,0.0,0.0,10.0,25.0,1.0,2.0,0.0,0.1625201851129531,-4.989733695983887
ATCMNCYWZKFBKD-UHFFFAOYSA-N,ATCMNCYWZKFBKD,O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1cccnc1,geom_drugs,True,batch1,-7.43041467666626,0.2500693500041961,2.355638265609741,2.2265889644622803,1.936053276062012,0.9667383432388306,1.0,0.9929835200309752,0.739130437374115,1.0,1.803312063217163,0.0,0.0,4.436732769012451,0.5848134160041809,0.0,0.384299635887146,0.0,0.0,6.0,18.0,6.0,0.0,0.4485714137554168,0.1462616622447967,-7.43041467666626
ATKORQIIELSXJL-ZROIWOOFSA-N,ATKORQIIELSXJL,O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1Nc1ccccc1,geom_drugs,True,batch1,-5.307775497436523,0.2349486649036407,3.685670375823975,3.746202945709229,1.319946050643921,1.0080000162124634,1.0,0.8413913249969482,0.6086956262588501,2.0,1.84395432472229,0.0,0.0,1.968634366989136,0.9342098832130432,0.0,0.5445557832717896,2.0,1.315136432647705,7.0,14.0,3.0,2.0,0.1280000060796737,0.124737337231636,-5.307775497436523
ATPSBPZSJJADOL-UHFFFAOYSA-N,ATPSBPZSJJADOL,Cc1c(Cl)cccc1NC(=S)NCC1COc2ccccc2O1,geom_drugs,True,batch1,-5.242387771606445,0.2316106408834457,4.695361137390137,3.524364948272705,-0.0131815299391746,1.06580650806427,1.0,0.8333140015602112,0.47826087474823,2.0,2.021140813827514,0.0,0.0,4.0248003005981445,0.4644163250923157,0.0,0.3699521124362945,0.0,0.0,11.0,14.0,1.0,3.0,0.0,0.1577949970960617,-5.242387771606445
ATRBCTXFHAKHQB-LICLKQGHSA-N,ATRBCTXFHAKHQB,C=CCNC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1,geom_drugs,True,batch1,-4.741824626922607,0.2256250381469726,0.6090936660766602,1.173454523086548,3.098778486251831,1.0136774778366089,0.92465478181839,0.7198113203048706,0.47826087474823,1.0,1.870742678642273,0.0,0.0,4.972447395324707,0.4972170293331146,0.0,0.2726739645004272,0.0,0.0,1.0,12.0,3.0,1.0,0.2335714250802993,0.2206157147884369,-4.741824626922607
ATTNYRKXHYFZJL-UHFFFAOYSA-N,ATTNYRKXHYFZJL,CC(C)CN1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1,geom_drugs,True,batch1,-5.944305896759033,0.2740395367145538,1.6860283613204956,2.7523136138916016,3.2367753982543945,1.190680980682373,1.0,1.0,0.695652186870575,0.0,2.320576429367065,0.0,0.0532303936779499,3.76068639755249,0.0,0.1151653602719307,0.3595560491085052,0.0,0.0,6.0,30.0,2.0,2.0,0.0,0.1444461196660995,-5.944305896759033
ATVFJDZEFOERFD-UHFFFAOYSA-N,ATVFJDZEFOERFD,N#Cc1ccc(C(=O)NCC(c2ccco2)N2CCCC2)cc1,geom_drugs,True,batch1,-5.52321720123291,0.295512318611145,1.5217242240905762,2.8876874446868896,2.6792101860046387,1.041691780090332,1.0,0.9929835200309752,0.6521739363670349,0.0,2.232083797454834,0.0,0.0953175574541091,4.38973331451416,0.4261495172977447,0.1357860416173935,1.0,0.0,0.0,3.0,18.0,4.0,3.0,0.123599998652935,0.1469300538301468,-5.52321720123291
AUIABNOHKCXLLO-UHFFFAOYSA-O,AUIABNOHKCXLLO,Cc1ccc([N+](=O)[O-])c(OCC[NH+]2CCc3ccccc3C2)c1,geom_drugs,True,batch1,-6.161098003387451,0.2596198618412018,1.594143271446228,1.0842604637145996,2.63211727142334,1.0468530654907229,1.0,0.9970521926879884,0.6521739363670349,0.0,2.285684585571289,0.0,0.0161205325275659,0.606858491897583,0.9494922161102296,0.0865904465317726,1.0,1.0,0.6677470803260803,6.0,20.0,5.0,2.0,0.0,0.1618500500917434,-6.161098003387451
AUIPUGBKGXGNTC-UHFFFAOYSA-N,AUIPUGBKGXGNTC,Cn1c(N)c(C(=O)COc2ccc(C#N)cc2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.327311038970947,0.2637147307395935,2.779836177825928,3.026362895965576,1.5305222272872925,0.9718996286392212,1.0,0.8932783007621765,0.5652173757553101,0.0,2.203850746154785,0.0,0.0099184541031718,5.629398345947266,0.587279736995697,0.043375339359045,0.7847053408622742,0.0,0.0,5.0,16.0,3.0,2.0,0.3756875097751617,0.1877756267786026,-5.327311038970947
AUKJZULEGLNIQI-UHFFFAOYSA-N,AUKJZULEGLNIQI,COc1ccc(C(=O)C(CN2CCCC2)c2ccccc2)cc1,geom_drugs,True,batch1,-4.961099147796631,0.2542484700679779,3.067490816116333,4.170101165771484,2.0666592121124268,1.0880860090255735,1.0,1.0,0.5652173757553101,0.0,2.2708635330200195,0.0,0.0072090965695679,6.220382690429688,0.2153190821409225,0.1410576403141021,0.3206986486911773,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.14120414853096,-4.961099147796631
AULRAAKNJYYTLO-UHFFFAOYSA-O,AULRAAKNJYYTLO,O=C(NCC[NH+]1CCCC1)C(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-4.260112285614014,0.2447845935821533,4.312740802764893,4.1789164543151855,0.9342983961105348,1.1042580604553225,0.9751304388046264,0.9192217588424684,0.47826087474823,0.0,2.29530930519104,0.0,0.0006641814834438,7.819350242614746,0.390524297952652,0.1377442628145218,0.3951160609722137,0.0,0.0,6.0,17.0,1.0,1.0,0.0,0.1512020379304886,-4.260112285614014
AUOVINNHWABLFC-UHFFFAOYSA-N,AUOVINNHWABLFC,COc1ccccc1NC(=O)CC(NC1CCCCC1)C(=O)O,geom_drugs,True,batch1,-5.329801082611084,0.264949083328247,0.6158568263053894,2.279537916183472,3.060028076171875,1.0883153676986694,1.0,1.0,0.8260869383811951,1.0,1.926633596420288,0.0,0.0532215274870395,2.868374347686768,0.2027660906314849,0.1094101890921592,1.0,0.0,0.0,9.0,25.0,6.0,5.0,0.460999995470047,0.1938355416059494,-5.329801082611084
AUPFBQJSKRQYEK-UHFFFAOYSA-N,AUPFBQJSKRQYEK,CCCCCC(=O)NNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,-4.159628868103027,0.2418401688337326,4.239346027374268,5.058182716369629,2.388432502746582,1.059326171875,1.0,0.8276538848876953,0.47826087474823,1.0,1.9386265277862549,0.0,0.0,8.286394119262695,0.1686974912881851,0.0,0.727639377117157,0.0,0.0,6.0,19.0,4.0,2.0,0.4447500109672546,0.1901775449514389,-4.159628868103027
AUPYAOOYKRDXPQ-UHFFFAOYSA-N,AUPYAOOYKRDXPQ,CCN(CC)c1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],geom_drugs,True,batch1,-5.218984603881836,0.2525610029697418,2.1900506019592285,3.4377832412719727,2.233163595199585,1.0428386926651,1.0,1.0,0.6521739363670349,0.0,2.416544914245605,0.0,0.0,4.547672748565674,0.3928275406360626,0.0,0.7635233402252197,0.0,0.0,9.0,20.0,2.0,1.0,0.0860000029206276,0.1750427335500717,-5.218984603881836
AUYYCJSJGJYCDS-GFCCVEGCSA-N,AUYYCJSJGJYCDS,N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,geom_drugs,True,batch1,-4.988941669464111,0.2423949688673019,3.2371621131896973,2.885072708129883,1.9388177394866943,1.2007741928100586,1.0,1.0,0.6521739363670349,1.0,2.0977118015289307,0.0,0.0051761078648269,6.81896448135376,0.3118307292461395,0.136767104268074,0.6241120100021362,0.0,0.0,6.0,17.0,2.0,3.0,0.2185333371162414,0.4981542527675628,-4.988941669464111
AUYYCJSJGJYCDS-LBPRGKRZSA-M,AUYYCJSJGJYCDS,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],geom_drugs,True,batch1,-4.839855194091797,0.2405328154563903,3.133225202560425,4.170278549194336,2.144936800003052,1.1919139623641968,1.0,1.0,0.6521739363670349,1.0,2.141214609146118,0.0,0.0009993155254051,7.346033096313477,0.2206542640924453,0.1469158083200454,1.0,0.0,0.0,5.0,17.0,2.0,2.0,0.2373999953269958,0.3993772566318512,-4.839855194091797
AUYYCJSJGJYCDS-LBPRGKRZSA-N,AUYYCJSJGJYCDS,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,geom_drugs,True,batch1,-4.839855194091797,0.240513727068901,3.133225202560425,4.170278549194336,2.144936800003052,1.2017490863800049,1.0,1.0,0.6521739363670349,1.0,2.141214609146118,0.0,0.0009993155254051,7.346033096313477,0.2206542640924453,0.1469158083200454,1.0,0.0,0.0,5.0,17.0,2.0,2.0,0.2185333371162414,0.3993772566318512,-4.839855194091797
AUYYCJSJGJYCDS-UHFFFAOYSA-M,AUYYCJSJGJYCDS,NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-],geom_drugs,True,batch1,-4.988941669464111,0.2424138784408569,3.2371621131896973,2.885072708129883,1.9388177394866943,1.19122576713562,1.0,1.0,0.6521739363670349,1.0,2.0977118015289307,0.0,0.0051761078648269,6.81896448135376,0.3118307292461395,0.136767104268074,0.6241120100021362,0.0,0.0,6.0,17.0,2.0,3.0,0.2373999953269958,0.4981542527675628,-4.988941669464111
AUYYCJSJGJYCDS-UHFFFAOYSA-N,AUYYCJSJGJYCDS,NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,geom_drugs,True,batch1,-4.988941669464111,0.242396131157875,3.2371621131896973,2.885072708129883,1.9388177394866943,1.2001147270202637,1.0,1.0,0.6521739363670349,1.0,2.0977118015289307,0.0,0.0051761078648269,6.81896448135376,0.3118307292461395,0.136767104268074,0.6241120100021362,0.0,0.0,6.0,17.0,2.0,3.0,0.2185333371162414,0.4981542527675628,-4.988941669464111
AUZNDZDBUKPFOP-UHFFFAOYSA-N,AUZNDZDBUKPFOP,CC(C)N1CCNC(=O)C1CC(=O)NCCCc1ccccc1,geom_drugs,True,batch1,-6.3411359786987305,0.2760930359363556,0.9230591654777528,2.5160558223724365,3.039889335632324,1.1353691816329956,1.0,1.0,0.739130437374115,1.0,1.772091269493103,0.0,0.0794452875852584,4.456998825073242,0.5084200501441956,0.1179286688566207,1.0,0.0,0.0,11.0,23.0,5.0,2.0,0.0240000002086162,0.2124497890472412,-6.3411359786987305
AVHSBUHBJFUBQD-UHFFFAOYSA-N,AVHSBUHBJFUBQD,C=CCOc1c(Br)cc(CNn2c(C)n[nH]c2=S)cc1OCC,geom_drugs,True,batch1,-2.6186485290527344,0.2404982447624206,4.3311309814453125,5.110843181610107,1.9196585416793823,1.1193978786468506,1.0,0.6979365348815918,0.52173912525177,1.0,2.051424741744995,0.0,0.0,1.4726457595825195,0.6055324673652649,0.0,1.0,0.0,0.0,5.0,13.0,4.0,1.0,0.0455555543303489,0.1578880250453949,-2.6186485290527344
AVIVVVBLNVVBPT-UHFFFAOYSA-O,AVIVVVBLNVVBPT,COc1cccc(C(=O)N2CC[NH+](Cc3ccccn3)CC2)c1,geom_drugs,True,batch1,-5.77803897857666,0.2923765182495117,1.783505916595459,3.06157660484314,2.628901958465576,1.0613906383514404,1.0,1.0,0.6521739363670349,0.0,2.183835983276367,0.0,0.0902499258518219,4.493229866027832,0.3680300116539001,0.1370976716279983,0.9065624475479126,0.0,0.0,5.0,23.0,4.0,3.0,0.0,0.3013436794281006,-5.77803897857666
AVLGWDQMJOYJQR-UHFFFAOYSA-O,AVLGWDQMJOYJQR,CC([NH2+]Cc1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1,geom_drugs,True,batch1,-5.157956600189209,0.3101605474948883,2.365999460220337,3.712806224822998,2.685050249099731,1.024057388305664,1.0,1.0,0.6521739363670349,0.0,2.540729761123657,0.0,0.1255180090665817,3.485511302947998,0.4971950352191925,0.1281022131443023,1.0,0.0,0.0,3.0,23.0,4.0,1.0,0.2023333311080932,0.103803165256977,-5.157956600189209
AVLMRGRKHPZMGH-UHFFFAOYSA-N,AVLMRGRKHPZMGH,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,-5.564793586730957,0.3091190755367279,1.2783759832382202,2.496541976928711,3.1757254600524902,1.09333336353302,1.0,1.0,0.695652186870575,0.0,2.233609676361084,0.0,0.1293851435184478,3.443629264831543,0.5893685817718506,0.131319373846054,1.0,0.0,0.0,4.0,24.0,4.0,1.0,0.0,0.1379404366016388,-5.564793586730957
AVQFTPFWZBDFOL-UHFFFAOYSA-N,AVQFTPFWZBDFOL,CC(C)=CCN1CCN(CC#Cc2ccccc2)CC1CCO,geom_drugs,True,batch1,-5.814903259277344,0.2710695266723633,3.513252019882202,3.609209299087525,1.5454144477844238,1.1585949659347534,1.0,1.0,0.52173912525177,1.0,1.8265703916549685,0.0,0.0686104521155357,4.882364273071289,0.4703072607517242,0.1392167657613754,1.0,0.0,0.0,6.0,21.0,1.0,2.0,0.0,0.1912681311368942,-5.814903259277344
AVQNYZOAJFCACR-UHFFFAOYSA-N,AVQNYZOAJFCACR,O=C(CN1CCOCC1)NN=C1CCCCCCCCCCC1,geom_drugs,True,batch1,-4.5883870124816895,0.2500638365745544,2.6305971145629883,3.919033765792847,2.895050287246704,1.2018637657165527,1.0,1.0,0.6086956262588501,0.0,2.262984275817871,0.0,0.0,2.6624441146850586,0.0,0.0,0.5308889150619507,0.0,0.0,6.0,23.0,5.0,1.0,0.0,0.1643503606319427,-4.5883870124816895
AVSRYHBUUISSMY-UHFFFAOYSA-O,AVSRYHBUUISSMY,CCc1nnc(NC(=O)CN2CC[NH+](C3CCCCC3)CC2)s1,geom_drugs,True,batch1,-4.381520748138428,0.2951782643795013,0.3958345055580139,1.569961428642273,3.3025054931640625,1.153319001197815,1.0,0.9014156460762024,0.5652173757553101,1.0,1.9970301389694207,0.0,0.1221251040697097,3.4864485263824463,0.3594152331352234,0.1246561482548713,0.4019874334335327,0.0,0.0,8.0,20.0,5.0,1.0,0.0355555564165115,0.1027103811502456,-4.381520748138428
AVTPFCSTXKXMSO-CNHKJKLMSA-N,AVTPFCSTXKXMSO,CN(/N=C/c1cc(Cl)cc(Cl)c1O)c1c(Cl)cccc1[N+](=O)[O-],geom_drugs,True,batch1,-4.244070053100586,0.2373193055391311,4.084282398223877,3.406172752380371,0.6139355301856995,1.0224802494049072,0.974124550819397,0.7692810893058777,0.52173912525177,1.0,1.9078238010406487,0.0,0.0,5.441519260406494,0.672398030757904,0.0,0.8613368272781372,0.0,0.0,4.0,12.0,3.0,1.0,0.1580833345651626,0.1916463822126388,-4.244070053100586
AVVIRUYYAIRXNE-UHFFFAOYSA-N,AVVIRUYYAIRXNE,Cc1ccc(C)c(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)c1,geom_drugs,True,batch1,-4.831206798553467,0.2529313862323761,4.068600177764893,4.822962284088135,1.9131206274032595,1.0007455348968506,0.9872426986694336,0.8195165395736694,0.52173912525177,1.0,2.072023391723633,0.0,0.0232953410595655,2.773289680480957,0.0,0.0487605221569538,0.5476837158203125,0.0,0.0,5.0,15.0,3.0,3.0,0.2924999892711639,0.2546804845333099,-4.831206798553467
AWEALIWNOKTYPF-UHFFFAOYSA-N,AWEALIWNOKTYPF,CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccs2)cc1,geom_drugs,True,batch1,-4.023455619812012,0.2514923512935638,1.8909108638763428,2.882770299911499,3.359125852584839,1.0694767236709597,1.0,0.7935730814933777,0.5652173757553101,0.0,2.3111226558685303,0.0,0.0,2.563102960586548,0.6869006156921387,0.0,0.628642737865448,0.0,0.0,8.0,14.0,4.0,2.0,0.1363999992609024,0.1329347789287567,-4.023455619812012
AWFDIFHDCAUUKU-UHFFFAOYSA-N,AWFDIFHDCAUUKU,CCC(C)c1ccc(NC(=S)NCc2ccccc2OC)cc1,geom_drugs,True,batch1,-5.25421667098999,0.2303139120340347,2.749690055847168,3.6115005016326895,2.782944202423096,1.139039397239685,1.0,0.9970521926879884,0.52173912525177,2.0,1.9661400318145752,0.0,0.0,4.893275737762451,0.0,0.0,0.3223658800125122,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.2942225337028503,-5.25421667098999
AWHSLZVQOAGSOW-UHFFFAOYSA-N,AWHSLZVQOAGSOW,Cn1c(=O)c2c(=O)cc(NNC(=O)C(C)(C)C)[nH]c2n(C)c1=O,geom_drugs,True,batch1,-5.768952369689941,0.224039614200592,4.348410606384277,4.820774078369141,1.940129041671753,1.0192114114761353,1.0,0.8495286703109741,0.47826087474823,3.0,1.8048337697982788,0.0,2.8028907763655297e-05,8.350665092468262,0.1703510582447052,0.0425622053444385,0.7705296874046326,0.0,0.0,7.0,18.0,3.0,1.0,0.3221666812896728,0.1279908716678619,-5.768952369689941
AWKBLTNZHCBRKV-UHFFFAOYSA-N,AWKBLTNZHCBRKV,Cc1nn(C)c(Cl)c1CN1CCN(CCC(C)C)C(CCO)C1,geom_drugs,True,batch1,-5.768789768218994,0.2473063468933105,3.2325029373168945,3.5191073417663574,1.6112295389175415,1.2090035676956177,1.0,1.0,0.6086956262588501,1.0,1.8332886695861816,0.0,0.0161192696541547,6.10641622543335,0.2428742200136184,0.1331969499588012,0.3573752343654632,1.0,0.246605634689331,8.0,24.0,3.0,2.0,0.0,0.0677065923810005,-5.768789768218994
AWRPSJDSMLJPIV-UHFFFAOYSA-N,AWRPSJDSMLJPIV,COC(=O)Cc1[nH]nc2c1C(C1C=CCCC1)C(C#N)=C(N)O2,geom_drugs,True,batch1,-4.189838409423828,0.264240950345993,3.5818309783935547,4.305423736572266,1.5927681922912598,1.012157678604126,1.0,0.7457547783851624,0.5652173757553101,0.0,2.1601476669311523,0.0,0.0214520376175642,2.9085142612457275,0.0,0.0438251458108425,0.8150325417518616,0.0,0.0,5.0,14.0,5.0,2.0,0.6430952548980713,0.1966811120510101,-4.189838409423828
AWWRKBNPEHEIAK-UHFFFAOYSA-N,AWWRKBNPEHEIAK,CC1CN(C2CCN(C(=O)c3ccccc3Cl)CC2)CC(C)O1,geom_drugs,True,batch1,-7.098377704620361,0.2473023235797882,2.529769897460937,3.5755560398101807,3.06955623626709,1.129060983657837,1.0,1.0,0.6521739363670349,1.0,2.037659168243408,0.0,0.0153433782979846,5.5214033126831055,0.0,0.118044264614582,1.0,0.0,0.0,9.0,26.0,2.0,1.0,0.0,0.1316642165184021,-7.098377704620361
AXDXYURKPAXWIS-UHFFFAOYSA-N,AXDXYURKPAXWIS,CCOC(=O)Nc1ccc2c(c1)nc1n2CCN(CCOC)C1,geom_drugs,True,batch1,-5.2071027755737305,0.2377670109272003,1.5532265901565552,2.8539741039276123,2.866011142730713,1.052587866783142,1.0,0.86733478307724,0.6521739363670349,2.0,1.9719579219818115,0.0,0.0125724300742149,0.2749076187610626,0.9904174208641052,0.1067561954259872,1.0,1.0,0.9924688339233398,6.0,15.0,5.0,1.0,0.1026190444827079,0.1510983407497406,-5.2071027755737305
AXEFYUGOQLDPLF-UHFFFAOYSA-N,AXEFYUGOQLDPLF,CN(Cc1cccc(F)c1)CC(O)COCc1ccccc1Cl,geom_drugs,True,batch1,-6.355000972747803,0.2513131499290466,2.815763235092163,3.9788453578948975,2.1473870277404785,1.1020787954330444,1.0,1.0,0.6086956262588501,1.0,1.974594235420227,0.0,0.0234998986124992,5.017511367797852,0.0,0.1073377132415771,0.0678113028407096,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.2021281123161316,-6.355000972747803
AXHKBPHPWSHVLK-UHFFFAOYSA-N,AXHKBPHPWSHVLK,Cc1ccc(-c2csc(NC(=O)CN3CCOCC3)n2)cc1C,geom_drugs,True,batch1,-5.521971225738525,0.241166278719902,4.18195104598999,5.16912317276001,3.235379457473755,1.0811469554901123,1.0,1.0,0.5652173757553101,1.0,1.8826229572296145,0.0,0.0,7.662352085113525,0.0,0.0,0.0247769467532634,0.0,0.0,5.0,21.0,1.0,0.0,0.0,0.3555152118206024,-5.521971225738525
AXHYAPSQGFHFST-UHFFFAOYSA-O,AXHYAPSQGFHFST,O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1CC[NH+]1CCCCC1,geom_drugs,True,batch1,-5.761610507965088,0.2652221620082855,3.130314350128174,4.016170024871826,2.3725831508636475,1.0796558856964111,1.0,1.0,0.6521739363670349,0.0,2.27740740776062,0.0,0.0311514306813478,1.9112780094146729,0.0,0.0943686068058013,0.1047042086720466,0.0,0.0,10.0,29.0,3.0,2.0,0.0657500028610229,0.451261043548584,-5.761610507965088
AXKZGVRHBDPBJK-UHFFFAOYSA-O,AXKZGVRHBDPBJK,O=C(C[NH2+]C1CCCCC1)NCC1(c2ccccc2)CCCC1,geom_drugs,True,batch1,-5.861128330230713,0.2996802031993866,0.5314282774925232,1.6008037328720093,2.937907457351685,1.1700071096420288,1.0,1.0,0.739130437374115,1.0,1.8932245969772337,0.0,0.1322975009679794,2.9619126319885254,0.8468860387802124,0.1341857016086578,0.8508718013763428,1.0,0.999677836894989,10.0,31.0,3.0,2.0,0.0,0.2851310968399048,-5.861128330230713
AXTKPHAKXVXLKW-UHFFFAOYSA-N,AXTKPHAKXVXLKW,C1CCCCCC2(CCCCC1)OCC(CN1CCOCC1)O2,geom_drugs,True,batch1,-3.994750738143921,0.2693101465702057,1.0638951063156128,1.4207078218460083,3.03114914894104,1.2090035676956177,1.0,1.0,0.6521739363670349,0.0,2.24916672706604,0.0,0.0427944026887416,4.349136829376221,0.0,0.1190666258335113,0.5579290390014648,0.0,0.0,8.0,30.0,3.0,3.0,0.0,0.13363878428936,-3.994750738143921
AXULURBODNIBLP-UHFFFAOYSA-N,AXULURBODNIBLP,O=C(C1CCCN(CCCc2ccccc2)C1)N1CCCCC1,geom_drugs,True,batch1,-5.8102641105651855,0.2900454699993133,2.129967212677002,3.097297191619873,1.883893966674805,1.1605161428451538,1.0,1.0,0.695652186870575,0.0,2.2115161418914795,0.0,0.0885771587491035,2.418504476547241,0.7752543091773987,0.1031885370612144,1.0,0.0,0.0,13.0,35.0,3.0,2.0,0.0,0.1462620794773101,-5.8102641105651855
AXVLITOTHFLNGA-UHFFFAOYSA-N,AXVLITOTHFLNGA,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1,geom_drugs,True,batch1,-4.164695262908936,0.2509168088436126,3.4439446926116943,4.68583345413208,2.092144250869751,1.092272400856018,1.0,0.7716982960700989,0.5652173757553101,0.0,2.251821756362915,0.0,0.0,7.842618465423584,0.0886317864060401,0.0,0.2544972598552704,0.0,0.0,4.0,15.0,4.0,3.0,0.4225714206695556,0.5374193787574768,-4.164695262908936
AXVLVMPGJSUWQZ-FMIVXFBMSA-N,AXVLVMPGJSUWQZ,Cc1ccnc(N/C=C(/NC(=O)c2ccccc2)C(=O)NN)n1,geom_drugs,True,batch1,-4.834100246429443,0.2447786033153534,4.26536226272583,5.314557552337647,3.065204381942749,0.9897060990333556,0.9917373657226562,0.7198113203048706,0.52173912525177,1.0,1.9027446508407595,0.0,0.0,7.428225517272949,0.0,0.0,0.4817829728126526,0.0,0.0,7.0,13.0,4.0,1.0,0.5169166922569275,0.8281616568565369,-4.834100246429443
AXXNLOVZWNYEIM-UHFFFAOYSA-N,AXXNLOVZWNYEIM,CCC(=O)Nc1ccc2c(c1)nc(CCN1CCCCC1)n2C,geom_drugs,True,batch1,-5.921133518218994,0.2453201413154602,2.149572372436523,3.0040736198425293,3.0912559032440186,1.1068960428237915,1.0,0.9192217588424684,0.6086956262588501,1.0,2.0062851905822754,0.0,0.0103500252589583,6.3815693855285645,0.4241704642772674,0.1300065964460373,1.0,0.0,0.0,5.0,17.0,4.0,2.0,0.0,0.1356221288442611,-5.921133518218994
AYAYPVJNVOWBNT-UHFFFAOYSA-N,AYAYPVJNVOWBNT,CN(C)C(CNC(=O)CCCOc1ccccc1)c1ccco1,geom_drugs,True,batch1,-4.964166164398193,0.2460861057043075,1.5838321447372437,2.819031476974488,2.7035579681396484,1.105376362800598,1.0,1.0,0.5652173757553101,1.0,1.8585823774337769,0.0,0.0120009509846568,5.768586158752441,0.0,0.1249035447835922,1.0,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.1791152358055114,-4.964166164398193
AYIMLIKMVFYFSC-JXMROGBWSA-N,AYIMLIKMVFYFSC,CCOC1=C/C(=C/c2c(N)n3oc(C)cc3nc2=O)C=CC1=O,geom_drugs,True,batch1,-5.796897888183594,0.2583601772785187,0.9705803394317628,2.471348762512207,2.8234405517578125,0.9779784679412842,1.0,1.0,0.782608687877655,0.0,2.324472427368164,0.0,0.0,1.629692316055298,0.5197992324829102,0.0,0.7584556937217712,1.0,0.5232921838760376,4.0,17.0,5.0,3.0,0.4741666615009308,0.1472178995609283,-5.796897888183594
AYQCZQKMGKDZPS-UHFFFAOYSA-N,AYQCZQKMGKDZPS,O=S(=O)(NC1CCCCC1N1CCOCC1)c1ccc(Cl)cc1,geom_drugs,True,batch1,-3.322355270385742,0.2504861652851105,4.742195129394531,4.370633125305176,0.9704942107200624,1.120458722114563,1.0,0.927359104156494,0.47826087474823,0.0,2.3893039226531982,0.0,0.0,6.6448259353637695,0.3043200373649597,0.0,0.6028973460197449,0.0,0.0,3.0,21.0,3.0,1.0,0.0,0.351723849773407,-3.322355270385742
AYUJSXPEEOWVIP-UHFFFAOYSA-O,AYUJSXPEEOWVIP,COc1ccccc1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1,geom_drugs,True,batch1,-4.764828205108643,0.3005796074867248,4.015065670013428,2.4400475025177,0.4981173872947693,1.1261649131774902,1.0,1.0,0.5652173757553101,1.0,1.7354785203933716,0.0,0.1336752623319625,3.454545497894287,0.9486867785453796,0.1358582228422165,1.0,1.0,0.9136311411857604,12.0,22.0,2.0,1.0,0.0,0.0914680212736129,-4.764828205108643
AZBKXRYJIYMKMM-UHFFFAOYSA-N,AZBKXRYJIYMKMM,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)Cc1ccccc1,geom_drugs,True,batch1,-5.106051445007324,0.2556998133659363,3.589371919631958,4.730031490325928,3.371854543685913,0.9956129193305968,1.0,0.8454599976539612,0.52173912525177,1.0,1.976252794265747,0.0,0.0211687237024307,3.679959297180176,0.0,0.0448472499847412,0.7067704200744629,0.0,0.0,2.0,16.0,3.0,2.0,0.3415714204311371,0.3803869187831878,-5.106051445007324
AZBVDJMXKPDOBD-UHFFFAOYSA-O,AZBVDJMXKPDOBD,CC[NH+](CC)CCCC(C)NC(=O)c1ccc(C(F)(F)F)cc1,geom_drugs,True,batch1,-5.245460033416748,0.2277573049068451,0.9536032676696776,1.6353014707565308,3.409547805786133,1.1258207559585571,1.0,1.0,0.5652173757553101,3.0,1.9868552684783936,0.0,0.0162846911698579,1.1071407794952393,0.8691454529762268,0.0486786440014839,1.0,0.0,0.0,2.0,23.0,2.0,1.0,0.0,0.1734441071748733,-5.245460033416748
AZEIYGHHYMQCSV-UHFFFAOYSA-N,AZEIYGHHYMQCSV,COCCNC(=S)N(C)C1(c2ccccc2Cl)CCCCC1=O,geom_drugs,True,batch1,-3.18603777885437,0.1925212144851684,4.707153797149658,5.068515777587891,1.2896051406860352,1.1472114324569702,0.7690539956092834,0.4766512811183929,0.3478260934352875,0.0,2.1226015090942383,0.0,0.0,4.63452672958374,0.1546524912118911,0.0,0.9846284985542296,0.0,0.0,4.0,11.0,3.0,2.0,0.0,0.2292918413877487,-3.18603777885437
AZFMNAPGASLYTP-UHFFFAOYSA-N,AZFMNAPGASLYTP,Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCCCC1)CC3,geom_drugs,True,batch1,-7.004203796386719,0.266057938337326,0.8050763607025146,2.5094451904296875,2.8551456928253174,1.0832687616348269,1.0,1.0,0.739130437374115,1.0,1.9167485237121584,0.0,0.0554300285875797,3.7035417556762695,0.2112495303153991,0.1181148216128349,0.4841020405292511,0.0,0.0,7.0,26.0,4.0,3.0,0.0,0.1478180736303329,-7.004203796386719
AZLBVVFYAYWUKW-UHFFFAOYSA-N,AZLBVVFYAYWUKW,O=C(NC1CCN(Cc2ccccc2)CC1)c1cncc(Br)c1,geom_drugs,True,batch1,-4.702662467956543,0.2409197092056274,3.699194669723511,2.246454954147339,0.879103422164917,1.0921289920806885,1.0,1.0,0.6086956262588501,1.0,2.343127965927124,0.0,0.0,5.306562423706055,0.8023943305015564,0.0,0.3312057554721832,0.0,0.0,6.0,27.0,2.0,1.0,0.0,0.0751424357295036,-4.702662467956543
AZRPWXHFTWJKFA-UHFFFAOYSA-N,AZRPWXHFTWJKFA,CCOc1ccccc1NC(=S)NC(=O)CCc1ccccc1,geom_drugs,True,batch1,-4.552438735961914,0.2311435937881469,4.182651042938232,5.19430685043335,3.251705884933472,1.082064509391785,1.0,0.8973469734191895,0.47826087474823,2.0,1.960520625114441,0.0,0.0,4.070684909820557,0.2676365673542022,0.0,0.6708800196647644,0.0,0.0,8.0,18.0,2.0,0.0,0.0,0.1431231349706649,-4.552438735961914
BACOIUYLDPSRCY-UHFFFAOYSA-N,BACOIUYLDPSRCY,CC1Cc2ccccc2N1C(=S)NC(=O)c1ccc(Cl)cc1Cl,geom_drugs,True,batch1,-3.739659070968628,0.251587837934494,4.752927780151367,3.592000722885132,0.1029766872525215,1.0664945840835571,1.0,0.94516521692276,0.52173912525177,0.0,2.371289253234864,0.0,0.0,5.542388439178467,0.5759626626968384,0.0,0.5973004698753357,0.0,0.0,9.0,17.0,2.0,1.0,0.0,0.2147882580757141,-3.739659070968628
BACYTRKVBZRSBO-PXYINDEMSA-N,BACYTRKVBZRSBO,CCOC(=O)CNC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O,geom_drugs,True,batch1,-5.339719295501709,0.2611830532550812,3.253384590148926,4.621390342712402,2.3285791873931885,1.071426510810852,1.0,0.8754721879959106,0.5652173757553101,0.0,2.3310766220092773,0.0,0.021667355671525,2.9138660430908203,0.0,0.0442308336496353,0.8241447806358337,0.0,0.0,8.0,19.0,4.0,3.0,0.0396666675806045,0.2332793027162552,-5.339719295501709
BAFGJGITHRQTCJ-UHFFFAOYSA-N,BAFGJGITHRQTCJ,CC(C(=O)Nc1ccccc1)N(C)CCOc1ccc(Br)cc1,geom_drugs,True,batch1,-5.593197345733643,0.2593430578708648,3.6002426147460938,4.549495697021484,3.0681943893432617,1.1180788278579712,1.0,1.0,0.5652173757553101,1.0,2.025421619415283,0.0,0.0418431647121906,5.256856441497803,0.3730269074440002,0.1204931735992431,0.6526333093643188,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.1890941262245178,-5.593197345733643
BAMUUQRCURHGEE-GZTJUZNOSA-N,BAMUUQRCURHGEE,Cc1cc(N/N=C/c2ccccc2O)nc(N2CCOCC2)n1,geom_drugs,True,batch1,-5.305838584899902,0.2444378733634948,3.547327280044556,3.5596923828125,1.1686174869537354,1.0139641761779783,1.0,0.7198113203048706,0.52173912525177,1.0,1.900525689125061,0.0,0.0,2.156886577606201,0.8660427927970886,0.0,1.0,0.0,0.0,8.0,12.0,4.0,3.0,0.2178095281124115,0.1545037180185318,-5.305838584899902
BAOWUWHZJVXKHG-MHWRWJLKSA-N,BAOWUWHZJVXKHG,N#CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1,geom_drugs,True,batch1,-5.046405792236328,0.2383728325366974,4.734701633453369,5.226908683776856,1.0900050401687622,0.9914551973342896,0.9669330716133118,0.8495286703109741,0.4347825944423675,1.0,1.8653934001922607,0.0,0.0,6.725776195526123,0.0899020731449127,0.0,0.6876107454299927,0.0,0.0,2.0,18.0,2.0,2.0,0.2254074066877365,0.1444687396287918,-5.046405792236328
BAPPPAQVQKCDCE-UHFFFAOYSA-N,BAPPPAQVQKCDCE,CCc1c(C)nc(N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O,geom_drugs,True,batch1,-6.846739292144775,0.2425322532653808,1.8481003046035769,3.08247447013855,2.388403415679932,1.043412208557129,1.0,1.0,0.695652186870575,1.0,1.8157989978790283,0.0,0.0,4.609889984130859,0.6125644445419312,0.0,0.552682101726532,0.0,0.0,7.0,24.0,4.0,2.0,0.0,0.1606138199567794,-6.846739292144775
BAQJEWUWFZYGBK-UHFFFAOYSA-N,BAQJEWUWFZYGBK,CCCN(Cc1ccccc1)C(=S)Nc1ccc(C(C)=O)cc1,geom_drugs,True,batch1,-3.950984477996826,0.250481367111206,3.1111602783203125,4.0539374351501465,2.728849411010742,1.1208889484405518,1.0,0.8195165395736694,0.5652173757553101,0.0,2.2334232330322266,0.0,0.0,4.221299648284912,0.3031304776668548,0.0,0.851896345615387,0.0,0.0,7.0,15.0,3.0,2.0,0.0,0.197249174118042,-3.950984477996826
BASSSGJNDQKIQE-UHFFFAOYSA-N,BASSSGJNDQKIQE,NS(=O)(=O)c1ccc(CNC(=S)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch1,-7.074399948120117,0.2321548610925674,1.1626447439193726,2.208563804626465,3.2687735557556152,1.05152690410614,1.0,0.9192217588424684,0.6521739363670349,2.0,1.9275957345962524,0.0,0.0,4.026134014129639,0.6064067482948303,0.0,0.1233912706375122,0.0,0.0,5.0,17.0,3.0,2.0,0.2422000020742416,0.3211911618709564,-7.074399948120117
BASXKILEZLTFQW-UHFFFAOYSA-N,BASXKILEZLTFQW,COc1cc2c(cc1OC)CN(CC(O)c1ccccc1)CC2,geom_drugs,True,batch1,-6.3540358543396,0.2700833678245544,0.8825315237045288,2.422407388687134,3.0328691005706787,1.0768171548843384,1.0,1.0,0.6521739363670349,1.0,2.072871446609497,0.0,0.0640099197626113,3.5038986206054688,0.0,0.1310100257396698,1.0,0.0,0.0,6.0,23.0,3.0,4.0,0.0,0.2498779743909835,-6.3540358543396
BAUPIXFCGFTWJT-UHFFFAOYSA-N,BAUPIXFCGFTWJT,CCOc1ccc(CC(C(=O)NN)C(=O)NN)cc1CN(C)C,geom_drugs,True,batch1,-7.55047607421875,0.2035677284002304,0.2682219445705414,1.7786245346069336,3.26106333732605,1.11217200756073,1.0,1.0,0.739130437374115,5.0,1.7449359893798828,0.0,0.0066215940751135,6.30546760559082,0.0,0.1475940942764282,0.4401478469371795,0.0,0.0,6.0,22.0,5.0,1.0,0.6532291769981384,0.294327050447464,-7.55047607421875
BAWVVUMMNCSUAP-UHFFFAOYSA-N,BAWVVUMMNCSUAP,Cc1ccccc1NC(=S)N1CCN(c2ccccc2C)CC1,geom_drugs,True,batch1,-6.361462116241455,0.240561693906784,3.4644832611083984,2.8609890937805176,0.9216291308403016,1.114179253578186,1.0,1.0,0.6086956262588501,1.0,2.080942153930664,0.0,0.0,4.825847625732422,0.4728304743766784,0.0,0.7752403616905212,1.0,0.513970136642456,8.0,26.0,2.0,3.0,0.0,0.1875446736812591,-6.361462116241455
BBDDASNOGQLURB-UHFFFAOYSA-O,BBDDASNOGQLURB,COc1cc(CN2CC[NH+](Cc3ccco3)CC2)cc(OC)c1,geom_drugs,True,batch1,-4.942522048950195,0.2784614264965057,2.585275888442993,2.9979755878448486,1.62628972530365,1.0980358123779297,1.0,1.0,0.6086956262588501,0.0,2.3290956020355225,0.0,0.0614529028534889,3.7072207927703857,0.0,0.1310706436634063,0.8404402732849121,0.0,0.0,7.0,26.0,3.0,3.0,0.0,0.1080847010016441,-4.942522048950195
BBLRKWHKAFHADR-VXLYETTFSA-N,BBLRKWHKAFHADR,Oc1ccccc1/C=N/NC(=S)NC1CC2CC1C1C=CCC21,geom_drugs,True,batch1,-5.363484859466553,0.1889743953943252,4.995765209197998,3.565950632095337,-0.3406539857387543,1.0653764009475708,0.7893974184989929,0.6460495591163635,0.3913043439388275,1.0,2.014946937561035,0.0,0.0,3.747830629348755,0.4661833941936493,0.0,1.0,0.0,0.0,10.0,12.0,2.0,2.0,0.0,0.1397314071655273,-5.363484859466553
BBNCIGXZCZUBPA-UHFFFAOYSA-N,BBNCIGXZCZUBPA,c1ccc(C2=NNC(=NCc3ccc4c(c3)OCO4)SC2)cc1,geom_drugs,True,batch1,-5.301090240478516,0.2455293089151382,1.350518822669983,2.95479679107666,2.931063413619995,1.0018351078033447,1.0,0.9192217588424684,0.6086956262588501,1.0,1.9556971788406368,0.0,0.0,8.144462585449219,0.0529272705316543,0.0,0.5538404583930969,0.0,0.0,1.0,17.0,3.0,1.0,0.0,0.0972114652395248,-5.301090240478516
BBOIQLJMHNAMRL-UHFFFAOYSA-N,BBOIQLJMHNAMRL,NNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,geom_drugs,True,batch1,-5.753594398498535,0.241933137178421,2.911180257797241,3.5034475326538086,1.6323442459106443,1.0402007102966309,1.0,1.0,0.6521739363670349,2.0,1.902656316757202,0.0,0.0205245818942785,3.893865823745728,0.0,0.0462995767593383,0.7941294312477112,0.0,0.0,9.0,20.0,4.0,1.0,0.371666669845581,0.1636924594640731,-5.753594398498535
BBQONPVCKKJLCQ-UHFFFAOYSA-N,BBQONPVCKKJLCQ,COc1ccc(/C(N)=N/OC(=O)CSc2ccc(C)cc2)cc1,geom_drugs,True,batch1,-5.533382415771484,0.2597706913948059,2.3064279556274414,3.406733989715576,3.04013466835022,1.0657490491867063,1.0,0.8932783007621765,0.6086956262588501,1.0,2.0595903396606445,0.0,0.0403513833880424,3.13718318939209,0.503755509853363,0.040391206741333,0.8438050746917725,0.0,0.0,0.0,16.0,3.0,1.0,0.1391000002622604,0.2509727478027344,-5.533382415771484
BBXMKLXKJDMVCH-UHFFFAOYSA-N,BBXMKLXKJDMVCH,CC(NC(=O)CC1Nc2ccccc2NC1=O)c1ccccc1,geom_drugs,True,batch1,-6.19350004196167,0.243273064494133,0.6845025420188904,1.5447242259979248,2.977224111557007,1.030193567276001,1.0,1.0,0.695652186870575,1.0,1.860761761665344,0.0,0.0,3.847047090530396,0.2319280952215194,0.0,0.7394159436225891,1.0,0.3243525922298431,10.0,20.0,5.0,2.0,0.1704999953508377,0.1579369455575943,-6.19350004196167
BBXUCYHHAGNYCF-IBGZPJMESA-N,BBXUCYHHAGNYCF,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCC1,geom_drugs,True,batch1,-4.018875598907471,0.2581784725189209,4.031609058380127,4.676726818084717,1.7834497690200806,1.1753405332565308,1.0,0.8195165395736694,0.52173912525177,0.0,2.2530531883239746,0.0,0.0178904570639133,4.1904706954956055,0.2746419608592987,0.0457262508571147,0.773286759853363,0.0,0.0,7.0,15.0,3.0,0.0,0.0,0.1529955118894577,-4.018875598907471
BCALQUIAKYQNTC-UHFFFAOYSA-N,BCALQUIAKYQNTC,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1,geom_drugs,True,batch1,-4.635101795196533,0.26739302277565,0.7045504450798035,1.240633845329285,2.983123302459717,1.1153548955917358,1.0,1.0,0.6086956262588501,0.0,2.117422342300415,0.0,0.0374360904097557,4.034377574920654,0.7720933556556702,0.0445531047880649,0.4254470765590668,0.0,0.0,11.0,23.0,4.0,3.0,0.020888889208436,0.250898003578186,-4.635101795196533
BCEUJAXXCVCCKX-XSFVSMFZSA-N,BCEUJAXXCVCCKX,O=C(CN1CCCCCC1)N/N=C/c1ccc2ccccc2c1,geom_drugs,True,batch1,-5.374817848205566,0.2971512675285339,0.6513491272926331,1.5079392194747925,3.2616539001464844,1.0779927968978882,1.0,0.94516521692276,0.6086956262588501,0.0,2.2486612796783447,0.0,0.1020086333155632,2.9937314987182617,0.6641676425933838,0.1030994579195976,1.0,0.0,0.0,3.0,18.0,4.0,1.0,0.0,0.1499885767698288,-5.374817848205566
BCMHIGUCKGYSMS-UHFFFAOYSA-N,BCMHIGUCKGYSMS,O=c1c2[nH]c3ccc(F)cc3c2ncn1CCN1CCOCC1,geom_drugs,True,batch1,-6.910887718200684,0.2479616850614547,0.481768399477005,1.2626256942749023,3.090774774551392,0.9808745384216307,1.0,1.0,0.782608687877655,1.0,1.9745393991470337,0.0,0.0,2.0378165245056152,0.07015972584486,0.0,0.6971325874328613,1.0,0.4903523027896881,6.0,22.0,5.0,1.0,0.0437499992549419,0.1503138095140457,-6.910887718200684
BCOLTYFGIKHAPK-UHFFFAOYSA-N,BCOLTYFGIKHAPK,CCOC(=O)c1cnc(SCC(=O)NCc2ccco2)nc1N,geom_drugs,True,batch1,-5.336488723754883,0.2638539671897888,0.6004987359046936,1.3666621446609497,3.21305513381958,1.0260645151138306,1.0,0.6201061010360718,0.5652173757553101,1.0,1.7842081785202026,0.0,0.0451408326625824,3.6572327613830566,0.7847925424575806,0.0475628823041915,0.527876615524292,0.0,0.0,3.0,11.0,5.0,2.0,0.6285416483879089,0.1192329600453376,-5.336488723754883
BCPVDQXQMHBCBB-UHFFFAOYSA-N,BCPVDQXQMHBCBB,CC1=C(C(=O)Nc2ccccc2F)C(c2cccs2)NC(=S)N1,geom_drugs,True,batch1,-5.296119689941406,0.2537455558776855,3.6577727794647217,4.200295448303223,1.8282817602157595,1.0230824947357178,1.0,0.918005645275116,0.5652173757553101,0.0,2.351241111755371,0.0,0.0,3.9284322261810303,0.3198760747909546,0.0,0.3548047542572021,0.0,0.0,4.0,16.0,2.0,3.0,0.0,0.1350449621677398,-5.296119689941406
BCSDSNZEZWYDSX-UHFFFAOYSA-N,BCSDSNZEZWYDSX,CCC(C)N(C)C1CCN(C(=S)Nc2cccc(OC)c2)CC1,geom_drugs,True,batch1,-5.696474552154541,0.2852693796157837,1.2072707414627075,1.535005807876587,3.4014604091644287,1.1885877847671509,1.0,1.0,0.6086956262588501,0.0,2.268182277679444,0.0,0.0781748741865158,3.1002347469329834,0.6627640724182129,0.0783696398139,1.0,1.0,0.3663114607334137,11.0,25.0,3.0,3.0,0.0,0.2119270712137222,-5.696474552154541
BCVNOHLLHVYOTL-SFQUDFHCSA-N,BCVNOHLLHVYOTL,CC1CCN(CCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch1,-5.115535259246826,0.2989154756069183,0.9922128319740297,1.6126598119735718,2.744560956954956,1.0722293853759766,1.0,0.8973469734191895,0.5652173757553101,0.0,2.1211111545562744,0.0,0.105570375919342,3.8846728801727295,0.4766551554203033,0.1186967641115188,0.8130577206611633,0.0,0.0,4.0,18.0,4.0,1.0,0.2651428580284118,0.1964918375015258,-5.115535259246826
BDBJPAQRBWKNLF-UHFFFAOYSA-N,BDBJPAQRBWKNLF,COc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1OC,geom_drugs,True,batch1,-5.029562950134277,0.2546407878398895,2.9341299533843994,3.890719413757324,3.239189863204956,1.0115268230438232,1.0,0.47258260846138,0.5652173757553101,0.0,2.1542327404022217,0.0,0.0,1.8062868118286133,0.7159249186515808,0.0,0.8878883123397827,0.0,0.0,2.0,9.0,7.0,1.0,0.7954074144363403,0.149296298623085,-5.029562950134277
BDGAFOFFHLDFCS-UHFFFAOYSA-N,BDGAFOFFHLDFCS,CCCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCCC,geom_drugs,True,batch1,-3.820569038391113,0.1877972334623336,5.341176986694336,6.1879401206970215,1.8264923095703125,1.1251325607299805,0.7894443273544312,0.7279486656188965,0.304347813129425,1.0,1.950696468353272,0.0,0.0,6.671035289764404,0.3599688112735748,0.0,0.234967440366745,0.0,0.0,5.0,17.0,1.0,1.0,0.0659999996423721,0.1385709941387176,-3.820569038391113
BDHAVMZIEHDUSJ-RGEXLXHISA-N,BDHAVMZIEHDUSJ,NNC(=O)/C(=N/Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch1,-4.781394004821777,0.1928709149360656,4.467225074768066,5.042935371398926,1.576506733894348,1.0179210901260376,0.7949843406677246,0.6460495591163635,0.3913043439388275,1.0,1.8816248178482056,0.0,0.0,7.014297008514404,0.1610403209924698,0.0,0.3385224938392639,0.0,0.0,3.0,12.0,2.0,0.0,0.255476176738739,0.0886692479252815,-4.781394004821777
BDKOGRQYRYKVOL-UHFFFAOYSA-N,BDKOGRQYRYKVOL,Nn1cnnc1SC1CCCCC1NS(=O)(=O)c1ccccc1,geom_drugs,True,batch1,-5.00063419342041,0.2514275908470154,3.880208969116211,4.287946224212647,1.0608946084976196,1.0715985298156738,1.0,0.6719930768013,0.5652173757553101,0.0,2.210413932800293,0.0,0.0,6.907430648803711,0.2018371969461441,0.0,0.3730435371398926,0.0,0.0,4.0,12.0,5.0,1.0,0.5107142925262451,0.1821891218423843,-5.00063419342041
BDMRWCRYAOGRMI-UHFFFAOYSA-N,BDMRWCRYAOGRMI,OC(COc1ccc(F)cc1Cl)CN1CCc2ccccc2C1,geom_drugs,True,batch1,-6.565801620483398,0.2916260659694671,2.8548777103424072,2.439932346343994,0.9790290594100952,1.058924674987793,1.0,1.0,0.6086956262588501,1.0,1.9974316358566284,0.0,0.1106017008423805,2.9074900150299072,0.7301858067512512,0.1129930168390274,1.0,0.0,0.0,7.0,21.0,3.0,3.0,0.0,0.1750162690877914,-6.565801620483398
BDNLUVYZRWCVLO-UHFFFAOYSA-N,BDNLUVYZRWCVLO,O=C(CC12CC3CC(CC(Br)(C3)C1)C2)OCCN1CCCCC1,geom_drugs,True,batch1,-5.13006591796875,0.2754027545452118,1.4726505279541016,1.331647872924805,2.825213670730591,1.1848315000534058,1.0,1.0,0.782608687877655,0.0,2.289278030395508,0.0,0.0562282986938953,2.4645040035247803,0.941064953804016,0.0643707141280174,0.5462785363197327,0.0,0.0,12.0,35.0,3.0,2.0,0.0,0.2066152840852737,-5.13006591796875
BDNMIVMPRSPUCT-UHFFFAOYSA-N,BDNMIVMPRSPUCT,CCN1CCN(S(=O)(=O)c2ccc(OC)c3ccccc23)CC1,geom_drugs,True,batch1,-4.196108341217041,0.3034499883651733,2.738123655319214,3.442507028579712,1.766588568687439,1.082982063293457,1.0,1.0,0.695652186870575,0.0,2.2062549591064453,0.0,0.1162859126925468,2.7372689247131348,0.4324654042720794,0.1226803138852119,0.2385719865560531,0.0,0.0,8.0,26.0,4.0,1.0,0.0,0.1937359422445297,-4.196108341217041
BDQPCCJLAUHFSX-UHFFFAOYSA-N,BDQPCCJLAUHFSX,O=C(NCCc1ccccc1)C1CCN(c2ncccn2)CC1,geom_drugs,True,batch1,-5.95426082611084,0.241828367114067,2.685768365859986,2.623618602752685,1.298361897468567,1.0596415996551514,1.0,1.0,0.6521739363670349,1.0,2.0514025688171387,0.0,0.0,0.7583582997322083,0.9051854610443116,0.0,1.0,0.0,0.0,11.0,22.0,5.0,2.0,0.0,0.1864574700593948,-5.95426082611084
BDSFAKYLCPRPRS-UHFFFAOYSA-N,BDSFAKYLCPRPRS,CN(Cc1cn(C)nc1-c1cccc(Cl)c1)CC1CCCCO1,geom_drugs,True,batch1,-4.9664692878723145,0.2581540942192077,4.3459248542785645,4.400951862335205,0.610417902469635,1.1229820251464844,1.0,0.8811323046684265,0.52173912525177,0.0,2.3105621337890625,0.0,0.0171012412756681,5.489565372467041,0.2803137302398681,0.126827210187912,0.9274077415466307,0.0,0.0,6.0,15.0,2.0,1.0,0.0,0.1368568837642669,-4.9664692878723145
BDTDDCXSPSNDPG-UHFFFAOYSA-N,BDTDDCXSPSNDPG,CCOC(=O)c1cnc(SCC(=O)c2ccc(C)cc2)nc1N,geom_drugs,True,batch1,-5.79747486114502,0.2430262416601181,1.029819130897522,2.296623468399048,3.372715711593628,1.047311782836914,1.0,1.0,0.739130437374115,1.0,1.9976900815963743,0.0,0.0015157891903072,6.521859645843506,0.0299454648047685,0.047835636883974,0.2973989844322204,0.0,0.0,7.0,17.0,4.0,1.0,0.3907777667045593,0.466259241104126,-5.79747486114502
BDVUQICGEYYKJS-UHFFFAOYSA-N,BDVUQICGEYYKJS,CCOC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc(C)c1C,geom_drugs,True,batch1,-4.609467506408691,0.2474994659423828,3.487449884414673,4.065570831298828,1.7008155584335327,1.060473084449768,1.0,0.520400881767273,0.5652173757553101,1.0,1.9700192213058472,0.0,0.0126709453761577,5.511363983154297,0.3782993853092193,0.0481784828007221,1.0,1.0,0.329622745513916,7.0,8.0,6.0,3.0,0.7264285683631897,0.1237897798418998,-4.609467506408691
BDYAVYNVKSTXEJ-UHFFFAOYSA-N,BDYAVYNVKSTXEJ,O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccco1,geom_drugs,True,batch1,-5.005244255065918,0.2321511507034301,5.020057678222656,4.57843017578125,0.9920231699943542,1.0516128540039062,1.0,0.8754721879959106,0.4347825944423675,2.0,1.901371479034424,0.0,0.0,7.2453765869140625,0.4052834212779999,0.0,0.433304876089096,0.0,0.0,7.0,19.0,2.0,3.0,0.0,0.2247381955385208,-5.005244255065918
BDZRGNXDZGNKAI-UHFFFAOYSA-N,BDZRGNXDZGNKAI,COc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch1,-5.793081283569336,0.2514457106590271,3.2683663368225098,3.8199312686920166,2.121689319610596,1.0709964036941528,1.0,1.0,0.6086956262588501,0.0,2.289299726486206,0.0,0.0,4.888195514678955,0.246275395154953,0.0,0.4765692055225372,0.0,0.0,6.0,22.0,4.0,3.0,0.0,0.1314829885959625,-5.793081283569336
BEALLQYOPLSCJQ-UHFFFAOYSA-N,BEALLQYOPLSCJQ,O=C(CN1CCCC1)Nc1ccccc1C(=O)c1ccccc1,geom_drugs,True,batch1,-5.199436187744141,0.2398484647274017,4.598893165588379,5.512012958526611,2.49812912940979,1.0430394411087036,0.9491869807243348,0.8932783007621765,0.47826087474823,0.0,2.1813299655914307,0.0,1.794219201656233e-06,9.708334922790527,0.0,0.1425322145223617,0.1531090438365936,0.0,0.0,3.0,16.0,1.0,0.0,0.0,0.1517239511013031,-5.199436187744141
BEARBXLNRSDPSM-UHFFFAOYSA-N,BEARBXLNRSDPSM,Cc1ccc(/C(N)=N/OC(=O)C23CC4CC(CC(C4)C2)C3)cc1,geom_drugs,True,batch1,-1.7525978088378906,0.27178555727005,0.2980000078678131,2.018399953842163,3.215232610702514,1.0693906545639038,1.0,1.0,0.782608687877655,0.0,2.2250173091888428,0.0,0.0450900457799434,2.635740041732788,0.7840605974197388,0.0488257966935634,0.561764657497406,0.0,0.0,3.0,23.0,4.0,2.0,0.0780000016093254,0.19588403403759,-1.7525978088378906
BEECZJUNTCQHIH-UHFFFAOYSA-N,BEECZJUNTCQHIH,CCc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)cc1,geom_drugs,True,batch1,-6.429137706756592,0.2613670229911804,2.3130359649658203,3.881563425064087,2.33217453956604,1.0684444904327393,1.0,1.0,0.739130437374115,0.0,2.3974108695983887,0.0,0.0218715593218803,3.1954407691955566,0.0,0.0437433458864688,0.1158519387245178,0.0,0.0,5.0,24.0,5.0,0.0,0.1148333325982093,0.2068691998720169,-6.429137706756592
BEGRUZUZUIJRLW-UHFFFAOYSA-N,BEGRUZUZUIJRLW,COCc1ccc(CN2CCCC(C(=O)c3sccc3C)C2)o1,geom_drugs,True,batch1,-5.736469745635986,0.2995858490467071,3.248715877532959,4.40504264831543,2.016963481903076,1.1099928617477417,1.0,1.0,0.6086956262588501,0.0,2.3080837726593018,0.0,0.1088178157806396,2.891740083694458,0.7018397450447083,0.1114338487386703,0.9108884334564208,0.0,0.0,2.0,22.0,2.0,1.0,0.0,0.145379364490509,-5.736469745635986
BEOWJENMXSUEPV-UHFFFAOYSA-N,BEOWJENMXSUEPV,Nn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nncc1=O,geom_drugs,True,batch1,-5.592438697814941,0.2019815593957901,4.703477382659912,5.515212059020996,3.187632322311402,0.941792130470276,0.7882713675498962,0.3469339311122894,0.4347825944423675,1.0,1.7913315296173096,0.0,1.64276841019273e-07,9.65715503692627,0.0,0.011055220849812,0.4718555212020874,0.0,0.0,1.0,6.0,5.0,1.0,0.5107142925262451,0.2443900406360626,-5.592438697814941
BERHYLKIUWZPFC-UHFFFAOYSA-N,BERHYLKIUWZPFC,COC(=O)c1cccc([N+](=O)[O-])c1CN1CCCC(C(N)=O)C1,geom_drugs,True,batch1,-5.718503952026367,0.2776489853858948,4.005916595458984,3.3509321212768555,1.3353773355484009,1.0292472839355469,1.0,0.7935730814933777,0.6086956262588501,1.0,1.855353832244873,0.0,0.0762582495808601,3.442991018295288,0.6247119903564453,0.0773922577500343,0.0839202851057052,0.0,0.0,9.0,13.0,5.0,3.0,0.5809375047683716,0.3494371175765991,-5.718503952026367
BERZSKNMVUINED-UHFFFAOYSA-N,BERZSKNMVUINED,CC(C)c1ccc(NC2CCCN(C(=O)c3ccoc3)C2)cc1,geom_drugs,True,batch1,-5.591747283935547,0.2509151101112366,2.8568310737609863,4.282435894012451,2.2291736602783203,1.0923584699630735,1.0,1.0,0.5652173757553101,0.0,2.1914451122283936,0.0,0.0,7.268120765686035,0.0744254738092422,0.0,0.6346590518951416,0.0,0.0,6.0,28.0,1.0,1.0,0.0,0.1480609476566314,-5.591747283935547
BFCDFTHTSVTWOG-UHFFFAOYSA-N,BFCDFTHTSVTWOG,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,geom_drugs,True,batch1,-5.4179534912109375,0.2451666891574859,3.414315700531006,4.823385715484619,2.881522417068481,1.2849318981170654,1.0,1.0,0.5652173757553101,1.0,1.8312195539474487,0.0,0.0114683443680405,5.81739616394043,0.0,0.1271577328443527,0.1098215878009796,0.0,0.0,5.0,23.0,1.0,1.0,0.0,0.1700386852025985,-5.4179534912109375
BFCDFTHTSVTWOG-YLJYHZDGSA-N,BFCDFTHTSVTWOG,CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(SC(C)C)cc1,geom_drugs,True,batch1,-5.379829406738281,0.2415913045406341,3.1214311122894287,3.5890183448791504,2.5045971870422363,1.2854480743408203,1.0,1.0,0.6086956262588501,1.0,1.9341806173324585,0.0,0.0035232419613748,6.56093168258667,0.0,0.1186874881386756,0.1978564113378524,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.1406204402446746,-5.379829406738281
BFJYGXMSARAKIB-UHFFFAOYSA-N,BFJYGXMSARAKIB,COc1ccccc1C(CNc1ncccc1[N+](=O)[O-])N(C)C,geom_drugs,True,batch1,-5.582235813140869,0.2697380185127258,2.7903430461883545,3.711142063140869,1.9046940803527832,1.0491756200790403,1.0,0.9192217588424684,0.695652186870575,0.0,2.12920355796814,0.0,0.0388429053127765,3.41513729095459,0.0,0.0785899385809898,0.358742356300354,0.0,0.0,4.0,16.0,6.0,2.0,0.2932857275009155,0.1712580025196075,-5.582235813140869
BFRVAVPCRCHCLF-UHFFFAOYSA-N,BFRVAVPCRCHCLF,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccccc2C)n1,geom_drugs,True,batch1,-3.741147994995117,0.25926074385643,4.619001388549805,4.42793607711792,2.339823007583618,0.9988530278205872,1.0,0.7716982960700989,0.47826087474823,0.0,2.140289783477783,0.0,0.0076225008815526,5.856288909912109,0.201149433851242,0.0444814525544643,0.2648492753505707,1.0,0.2400636821985244,8.0,15.0,3.0,1.0,0.3903749883174896,0.1262558996677398,-3.741147994995117
BFVIBMGKIIFIGN-UHFFFAOYSA-N,BFVIBMGKIIFIGN,CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1,geom_drugs,True,batch1,-5.293493270874023,0.2515887916088104,3.0984416007995605,3.2545487880706787,1.116621494293213,1.066465973854065,1.0,1.0,0.6521739363670349,0.0,2.118381261825561,0.0,0.0,4.719561576843262,0.3189820051193237,0.0,0.1653348952531814,0.0,0.0,10.0,21.0,3.0,2.0,0.0,0.2033626288175583,-5.293493270874023
BFWOPLVMLJOPMO-UHFFFAOYSA-N,BFWOPLVMLJOPMO,COc1cc(NC(=S)Nc2ncccc2C)cc(OC)c1OC,geom_drugs,True,batch1,-5.094846248626709,0.2516163885593414,3.118678331375122,3.9989206790924072,2.072322130203247,1.0656343698501587,1.0,0.8454599976539612,0.5652173757553101,0.0,2.308115720748902,0.0,0.0,6.723665237426758,0.3202511072158813,0.0,0.1461543291807174,0.0,0.0,5.0,16.0,3.0,3.0,0.0386666655540466,0.2152888923883438,-5.094846248626709
BFZDQVWWZRLQOI-CNHKJKLMSA-N,BFZDQVWWZRLQOI,COc1cc(/C=N/NC(=O)c2sc(N)c(C#N)c2C)ccc1O,geom_drugs,True,batch1,-5.393834114074707,0.2349666953086853,3.002470254898072,4.181530475616455,3.222351551055908,1.00779926776886,1.0,0.7935730814933777,0.6086956262588501,2.0,1.8053628206253047,0.0,0.0,3.793410301208496,0.5535838603973389,0.0,0.5393024682998657,0.0,0.0,5.0,13.0,5.0,2.0,0.7229762077331543,0.246673583984375,-5.393834114074707
BGCMRVYUUBZKTN-UHFFFAOYSA-N,BGCMRVYUUBZKTN,Cc1ccc(CSC2=Nc3ccccc3C3=NC(=O)CN23)cc1,geom_drugs,True,batch1,-5.281273365020752,0.2553190886974334,3.6650116443634033,5.02612829208374,2.426283121109009,1.0088602304458618,1.0,0.9970521926879884,0.52173912525177,0.0,2.230064630508423,0.0,0.0009935460984706,6.765652179718018,0.2877469658851623,0.0477100014686584,0.380254328250885,0.0,0.0,2.0,20.0,1.0,0.0,0.0,0.1958598494529724,-5.281273365020752
BGGXVHQPLRQNGN-UHFFFAOYSA-N,BGGXVHQPLRQNGN,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCCN1CCOCC1,geom_drugs,True,batch1,-5.582421779632568,0.2415264844894409,1.893805980682373,3.08517861366272,3.36695408821106,1.1316702365875244,1.0,1.0,0.6521739363670349,1.0,1.9882681369781487,0.0,0.0025609266012907,6.785161018371582,0.0,0.1273400634527206,0.9661736488342284,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.218935877084732,-5.582421779632568
BGRJTUBHPOOWDU-LLVKDONJSA-N,BGRJTUBHPOOWDU,CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,geom_drugs,True,batch1,-6.697256565093994,0.2457494735717773,0.431844025850296,1.99554705619812,3.4232873916625977,1.0924444198608398,1.0,1.0,0.782608687877655,1.0,1.8766491413116453,0.0,0.010746881365776,5.935315608978272,0.1013836041092872,0.1395259350538253,0.2197301983833313,0.0,0.0,6.0,24.0,4.0,2.0,0.3974285721778869,0.2690246403217315,-6.697256565093994
BGRJTUBHPOOWDU-NSHDSACASA-N,BGRJTUBHPOOWDU,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,geom_drugs,True,batch1,-6.725047588348389,0.280699223279953,0.3709867000579834,2.0935301780700684,3.235503673553467,1.094480276107788,1.0,1.0,0.695652186870575,1.0,1.9487981796264648,0.0,0.0885016471147537,4.619243621826172,0.4577429890632629,0.1464353948831558,0.114825502038002,0.0,0.0,9.0,23.0,4.0,3.0,0.3974285721778869,0.1912980675697326,-6.725047588348389
BGRJTUBHPOOWDU-UHFFFAOYSA-N,BGRJTUBHPOOWDU,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,geom_drugs,True,batch1,-6.725047588348389,0.2807114124298095,0.3709867000579834,2.0935301780700684,3.235503673553467,1.0938494205474854,1.0,1.0,0.695652186870575,1.0,1.9487981796264648,0.0,0.0885016471147537,4.619243621826172,0.4577429890632629,0.1464353948831558,0.114825502038002,0.0,0.0,9.0,23.0,4.0,3.0,0.3974285721778869,0.1912980675697326,-6.725047588348389
BGTNQCWYXQNPGV-UHFFFAOYSA-N,BGTNQCWYXQNPGV,CCOc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch1,-5.89883279800415,0.2507260143756866,0.9429921507835388,2.65273118019104,2.9236881732940674,1.102824330329895,1.0,1.0,0.695652186870575,0.0,2.343226909637451,0.0,0.0,2.856794834136963,0.0,0.0,0.6463287472724915,0.0,0.0,7.0,22.0,3.0,3.0,0.0,0.297404408454895,-5.89883279800415
BGVFGOBPHITWFA-UHFFFAOYSA-N,BGVFGOBPHITWFA,COc1cc(OC)c(NS(=O)(=O)c2cc(Br)cnc2N)cc1Cl,geom_drugs,True,batch1,-4.069052696228027,0.1754674762487411,5.520536422729492,4.885618686676025,0.1673749387264251,1.0574623346328735,0.7342243790626526,0.5236738324165344,0.3913043439388275,1.0,1.8188228607177728,0.0,0.0,5.623256206512451,0.2844450771808624,0.0,0.6864461302757263,0.0,0.0,3.0,8.0,2.0,1.0,0.2073333263397216,0.1605986207723617,-4.069052696228027
BGZPVILMNVKBNH-UHFFFAOYSA-O,BGZPVILMNVKBNH,O=C(Cc1ccccc1)N1CC[NH+](Cc2ccccc2Cl)CC1,geom_drugs,True,batch1,-6.004077911376953,0.3033991158008575,2.0057923793792725,3.085827112197876,2.6484360694885254,1.104401469230652,1.0,1.0,0.6521739363670349,0.0,2.352725982666016,0.0,0.1171072944998741,3.658356189727783,0.575005292892456,0.1234224662184715,1.0,0.0,0.0,5.0,26.0,3.0,2.0,0.0,0.1408320516347885,-6.004077911376953
BHFDWNPBBHUBJF-UHFFFAOYSA-N,BHFDWNPBBHUBJF,Nc1cc(N)nc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1,geom_drugs,True,batch1,-5.8266143798828125,0.223975658416748,1.7599786520004272,1.7121670246124268,1.9743268489837649,1.019899606704712,1.0,0.5682191252708435,0.6521739363670349,3.0,1.9038265943527224,0.0,0.0,3.434966802597046,0.6790624260902405,0.0,0.7253268361091614,0.0,0.0,4.0,9.0,7.0,2.0,1.0,0.3385802209377289,-5.8266143798828125
BHIAIPWSVYSKJS-UHFFFAOYSA-O,BHIAIPWSVYSKJS,CC(C)(C)[NH2+]CC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,geom_drugs,True,batch1,-6.277595520019531,0.2416074573993683,0.2615225613117218,1.8459068536758425,3.31185269355774,1.1621792316436768,1.0,0.7976417541503906,0.52173912525177,1.0,1.7431678771972656,0.0,0.0031761538702994,6.581737518310547,0.0,0.1108142510056495,0.6231200695037842,0.0,0.0,2.0,15.0,1.0,1.0,0.1093999966979026,0.1873004287481308,-6.277595520019531
BHKKJCDYVINSOH-UHFFFAOYSA-N,BHKKJCDYVINSOH,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,geom_drugs,True,batch1,-4.684659481048584,0.2451465129852295,4.203824520111084,4.856298923492432,1.5333709716796875,1.008229374885559,1.0,0.9192217588424684,0.52173912525177,1.0,2.0582082271575928,0.0,0.0004853287537116,7.161191940307617,0.0,0.0490568131208419,0.4202621579170227,0.0,0.0,5.0,17.0,2.0,2.0,0.1750555485486984,0.2090395838022232,-4.684659481048584
BHQNXSUOXRLPJR-UHFFFAOYSA-N,BHQNXSUOXRLPJR,N#CCCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1,geom_drugs,True,batch1,-3.6198229789733887,0.2414184808731079,4.878345012664795,4.268174648284912,0.5297752022743225,1.0629677772521973,0.9588425755500792,0.8973469734191895,0.4347825944423675,0.0,2.3654801845550537,0.0,0.0,5.064891815185547,0.6933716535568237,0.0,1.0,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.999403715133667,-3.6198229789733887
BHROGLIPRMCBST-UHFFFAOYSA-N,BHROGLIPRMCBST,Cn1cc(CC(=O)NCCCN2CCOCC2)c2ccccc21,geom_drugs,True,batch1,-5.034029483795166,0.2980119884014129,1.2934762239456177,2.74380874633789,3.128798007965088,1.0987813472747805,1.0,1.0,0.5652173757553101,0.0,2.239511728286743,0.0,0.1049280166625976,2.284752607345581,0.8784462809562683,0.1293722689151764,1.0,1.0,0.9415010213851928,11.0,24.0,3.0,3.0,0.0,0.1522320657968521,-5.034029483795166
BHTSRXUFRAESFK-UHFFFAOYSA-N,BHTSRXUFRAESFK,O=C(CSCc1ccccc1Br)NNC(=S)NCc1ccco1,geom_drugs,True,batch1,-5.704403877258301,0.2405287474393844,2.477078914642334,3.365474939346313,2.5543012619018555,1.1168172359466553,1.0,0.9484381675720216,0.6521739363670349,1.0,1.9231230020523071,0.0,0.0,3.4021003246307373,0.0,0.0,0.4236238896846771,0.0,0.0,2.0,17.0,4.0,1.0,0.0839999988675117,0.2174797058105468,-5.704403877258301
BIAWGGYDQRXTRP-UHFFFAOYSA-N,BIAWGGYDQRXTRP,O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1cccs1,geom_drugs,True,batch1,-4.934901237487793,0.2519069314002991,2.0752980709075928,3.1731348037719727,3.2368977069854736,1.0575770139694214,1.0,1.0,0.6521739363670349,0.0,2.178210973739624,0.0,0.0,6.863457679748535,0.003401958849281,0.0,0.1384559124708175,0.0,0.0,5.0,21.0,4.0,3.0,0.0,0.1447008550167083,-4.934901237487793
BIAXDHQDXLCDHZ-UHFFFAOYSA-N,BIAXDHQDXLCDHZ,CN(CC(=O)Nc1ccc(F)cc1[N+](=O)[O-])Cc1ccccc1,geom_drugs,True,batch1,-5.507262706756592,0.2559683322906494,0.8754167556762695,2.321621894836426,3.356919050216675,0.9975340366363524,1.0,1.0,0.739130437374115,0.0,2.262949228286743,0.0,0.0,1.6627486944198608,0.6606436371803284,0.0,0.9137961864471436,0.0,0.0,3.0,21.0,6.0,1.0,0.257999986410141,0.1912892907857895,-5.507262706756592
BIEBYLJZXQGHFD-UHFFFAOYSA-N,BIEBYLJZXQGHFD,Cc1cccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1,geom_drugs,True,batch1,-4.6718363761901855,0.2581148743629455,1.3459908962249756,3.007030725479126,2.688717603683472,0.9960143566131592,1.0,1.0,0.695652186870575,1.0,2.099561214447021,0.0,0.0266320686787366,1.6824573278427124,0.4838103950023651,0.0473634116351604,0.6420610547065735,0.0,0.0,8.0,19.0,4.0,2.0,0.4554285705089569,0.5204489827156067,-4.6718363761901855
BIMYXEOPJWEXBJ-UHFFFAOYSA-N,BIMYXEOPJWEXBJ,OCCN1CCN(C(=S)c2ccc(-c3ccccc3)cc2)CC1,geom_drugs,True,batch1,-6.043062210083008,0.2432212233543396,2.8472349643707275,1.79038667678833,1.2822997570037842,1.1038566827774048,1.0,1.0,0.6521739363670349,1.0,1.79805588722229,0.0,0.0055817165412008,6.728386878967285,0.6464422941207886,0.1254459768533706,0.3526305854320526,0.0,0.0,5.0,23.0,1.0,2.0,0.0,0.1431959271430969,-6.043062210083008
BIPFOTSXBKEMQW-UHFFFAOYSA-N,BIPFOTSXBKEMQW,Cc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)c(C)c1,geom_drugs,True,batch1,-5.558074951171875,0.2516719102859497,3.4125425815582275,3.095210313796997,2.5770375728607178,1.0640000104904177,1.0,1.0,0.52173912525177,0.0,2.1719322204589844,0.0,0.0,2.2992868423461914,0.7093340158462524,0.0,0.1911831647157669,1.0,0.7999927401542664,12.0,21.0,2.0,1.0,0.0,0.1480032801628112,-5.558074951171875
BIQWNNXDPVEAPZ-UHFFFAOYSA-N,BIQWNNXDPVEAPZ,O=C(Nc1ccccc1N1CCOCC1)c1ccc([N+](=O)[O-])o1,geom_drugs,True,batch1,-4.494989395141602,0.2584168612957001,2.9973578453063965,3.9969851970672607,2.037147283554077,0.9704086184501648,1.0,0.6201061010360718,0.6086956262588501,1.0,1.9936612844467163,0.0,0.0198557507246732,1.2418369054794312,0.700032114982605,0.0517846792936325,0.8256710171699524,0.0,0.0,3.0,11.0,7.0,2.0,0.5519791841506958,0.2087832391262054,-4.494989395141602
BIRYQOWPDFSTTB-CGOBSMCZSA-N,BIRYQOWPDFSTTB,COc1cccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c1O,geom_drugs,True,batch1,-5.664185523986816,0.2562448680400848,1.5081253051757812,3.1349127292633057,2.763040781021118,0.9616917371749878,1.0,0.956530511379242,0.6521739363670349,1.0,1.9104070663452148,0.0,0.0118187125772237,3.467334032058716,0.7586867213249207,0.0120317731052637,0.4914574921131134,0.0,0.0,5.0,16.0,3.0,1.0,0.0674000009894371,0.1685392558574676,-5.664185523986816
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BIXFAKJKVRUCNU-UHFFFAOYSA-N,BIXFAKJKVRUCNU,FC(F)(F)c1cc(-c2ccccc2)nc(NCC2CCCO2)n1,geom_drugs,True,batch1,-5.300093650817871,0.2367865741252899,4.141861438751221,5.130824089050293,2.164989471435547,0.9814193844795228,0.9547739028930664,0.8932783007621765,0.47826087474823,1.0,1.794616460800171,0.0,0.0004545444098766,6.383254528045654,0.2648581564426422,0.0114497169852256,0.6472951769828796,0.0,0.0,3.0,16.0,1.0,1.0,0.0,0.1421279907226562,-5.300093650817871
BJANFMIYLXRNKQ-UHFFFAOYSA-N,BJANFMIYLXRNKQ,COc1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1Br,geom_drugs,True,batch1,-5.616317272186279,0.3088631629943847,2.3341100215911865,3.481987476348877,3.16382908821106,1.0834121704101562,1.0,1.0,0.6086956262588501,0.0,2.2087762355804443,0.0,0.1283381283283233,2.7126193046569824,0.7221143245697021,0.1361903399229049,1.0,0.0,0.0,4.0,24.0,1.0,1.0,0.0,0.1524444222450256,-5.616317272186279
BJBOEQQCZOQOHF-GIJQJNRQSA-N,BJBOEQQCZOQOHF,O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc(F)cc1,geom_drugs,True,batch1,-5.096428871154785,0.1954142153263092,5.891202449798584,6.249258041381836,2.756756067276001,0.9663942456245422,0.7811530828475952,0.5463443398475647,0.4347825944423675,1.0,1.730728030204773,0.0,0.0,2.7811825275421143,0.6928812265396118,0.0,0.8705080151557922,0.0,0.0,1.0,10.0,4.0,1.0,0.3488571345806122,0.2064565420150756,-5.096428871154785
BJFBUCURKDCXLK-UHFFFAOYSA-N,BJFBUCURKDCXLK,COc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1OC,geom_drugs,True,batch1,-6.115056991577148,0.2320780009031295,2.652109861373902,1.7814291715621948,2.4444894790649414,1.0533332824707031,1.0,0.6201061010360718,0.6086956262588501,2.0,1.686490774154663,0.0,0.0,1.3044304847717283,0.743654191493988,0.0,1.0,0.0,0.0,7.0,11.0,6.0,4.0,0.6893749833106995,0.3041770458221435,-6.115056991577148
BJFQOTJNLNGRAJ-UHFFFAOYSA-N,BJFQOTJNLNGRAJ,COc1ccc(-c2cc(C#N)nc(N3CCN(C)CC3)n2)cc1,geom_drugs,True,batch1,-4.564183712005615,0.2691725194454193,4.272090435028076,3.992727279663086,0.9154645800590516,1.0337491035461426,1.0,0.949233889579773,0.5652173757553101,0.0,2.2184062004089355,0.0,0.03581203520298,0.8886987566947937,0.8595300912857056,0.1361575126647949,1.0,0.0,0.0,7.0,20.0,4.0,2.0,0.0586666651070117,0.2257526516914367,-4.564183712005615
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BJKUVAVJXSIUGS-UHFFFAOYSA-N,BJKUVAVJXSIUGS,O=C1CN2C(=Nc3ccc(Br)cc3C2c2ccccc2)CCN1,geom_drugs,True,batch1,-4.454105377197266,0.2782848477363586,4.533807277679443,4.962577819824219,1.482006549835205,1.030107498168945,0.9457808136940002,0.7968460321426392,0.47826087474823,1.0,2.011047601699829,0.0,0.1079137623310089,4.339632034301758,0.4609942436218261,0.1493097096681594,1.0,0.0,0.0,4.0,13.0,2.0,0.0,0.0,0.2596910297870636,-4.454105377197266
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BJSGTLXEBNYDQD-UHFFFAOYSA-N,BJSGTLXEBNYDQD,CC1=C(C#N)C(c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1,geom_drugs,True,batch1,-6.16878080368042,0.2322458028793335,3.851776599884033,4.604736804962158,1.898830533027649,1.0494623184204102,1.0,1.0,0.52173912525177,2.0,1.57862389087677,0.0,0.0,8.171135902404785,0.3744533658027649,0.0,0.7685447335243225,0.0,0.0,3.0,21.0,2.0,2.0,0.109333336353302,0.1508806347846985,-6.16878080368042
BKFJPCLHKZOFHB-UHFFFAOYSA-N,BKFJPCLHKZOFHB,O=C1CCCN2N=C(SCC(=O)Nc3cccc(F)c3)SC2=N1,geom_drugs,True,batch1,-5.909541606903076,0.2454477101564407,2.8859236240386963,3.637861728668213,2.7004075050354004,1.002666711807251,1.0,0.7716982960700989,0.6086956262588501,1.0,1.852827548980713,0.0,0.0,2.6085314750671387,0.6137962341308594,0.0,1.0,0.0,0.0,7.0,15.0,4.0,1.0,0.1570000052452087,0.1194053813815116,-5.909541606903076
BKFXJTHYMOECED-UHFFFAOYSA-N,BKFXJTHYMOECED,Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1N,geom_drugs,True,batch1,-5.404930591583252,0.2605299949645996,1.7489537000656128,2.990139961242676,2.29250168800354,1.094480276107788,1.0,0.7935730814933777,0.5652173757553101,0.0,2.106310606002808,0.0,0.0214588660746812,2.527050018310547,0.0,0.0480624176561832,0.7258938550949097,0.0,0.0,4.0,14.0,4.0,2.0,0.2856000065803528,0.2080737352371215,-5.404930591583252
BKIXVSLKBOMXIY-UHFFFAOYSA-N,BKIXVSLKBOMXIY,COc1ccc(CNCCC2(C(C)C)CCOC(C)(C)C2)cc1,geom_drugs,True,batch1,-5.07389497756958,0.2516771852970123,3.950941801071167,3.997659206390381,1.0401536226272583,1.208315372467041,1.0,0.9232904314994812,0.47826087474823,1.0,1.8873432874679563,0.0,0.0258300360292196,5.263269424438477,0.0923514291644096,0.1497482359409332,0.0947418063879013,0.0,0.0,9.0,19.0,2.0,3.0,0.0,0.1415739506483078,-5.07389497756958
BKUMVXIXUVYKDQ-GHXNOFRVSA-N,BKUMVXIXUVYKDQ,NC1=NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1,geom_drugs,True,batch1,-5.426234245300293,0.205370545387268,4.655646324157715,5.260258197784424,2.2784876823425293,0.979182779788971,0.868712306022644,0.4944573938846588,0.47826087474823,2.0,1.9816399812698364,0.0,0.0,1.77426016330719,0.3374791443347931,0.0,0.7881874442100525,0.0,0.0,2.0,7.0,4.0,2.0,0.6547619104385376,0.1865730434656143,-5.426234245300293
BKVLXLHXUFUMFT-UHFFFAOYSA-N,BKVLXLHXUFUMFT,COc1ccc(Br)cc1CNc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch1,-5.596860408782959,0.240745797753334,1.7659121751785278,2.9582066535949707,2.1198620796203613,1.101620078086853,1.0,1.0,0.695652186870575,1.0,1.9154506921768188,0.0,0.0,5.03809118270874,0.0,0.0,0.5213649868965149,0.0,0.0,5.0,26.0,2.0,2.0,0.0,0.1425815522670745,-5.596860408782959
BKYKPTRYDKTTJY-CYBMUJFWSA-N,BKYKPTRYDKTTJY,NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](CC1CCCC1)NS2(=O)=O,geom_drugs,True,batch1,-4.595158100128174,0.2102008312940597,5.634267330169678,5.741151809692383,1.5143874883651731,1.0715985298156738,0.9150930047035216,0.8276538848876953,0.3478260934352875,2.0,1.8534314632415767,0.0,0.0,5.36545467376709,0.5151507258415222,0.0,0.6466969847679138,0.0,0.0,5.0,18.0,1.0,0.0,0.138952374458313,0.2176389247179031,-4.595158100128174
BKYKPTRYDKTTJY-UHFFFAOYSA-N,BKYKPTRYDKTTJY,NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O,geom_drugs,True,batch1,-4.595158100128174,0.2102593630552292,5.634267330169678,5.741151809692383,1.5143874883651731,1.069677472114563,0.9150930047035216,0.8276538848876953,0.3478260934352875,2.0,1.8534314632415767,0.0,0.0,5.36545467376709,0.5151507258415222,0.0,0.6466969847679138,0.0,0.0,5.0,18.0,1.0,0.0,0.138952374458313,0.2176389247179031,-4.595158100128174
BKZFXMZTOBJLJF-UHFFFAOYSA-N,BKZFXMZTOBJLJF,COc1ccc(CC(=O)NNC(=S)Nc2ccc(Br)cc2)cc1,geom_drugs,True,batch1,-5.336264610290527,0.2410646826028823,2.869357347488404,4.1480393409729,2.9096593856811523,1.0853906869888306,1.0,0.8454599976539612,0.5652173757553101,1.0,1.8436747789382928,0.0,0.0,3.4615964889526367,0.0,0.0,0.9609676599502563,0.0,0.0,4.0,15.0,4.0,1.0,0.0318666659295558,0.1437053382396698,-5.336264610290527
BLAVXPKJLAWLBD-UHFFFAOYSA-N,BLAVXPKJLAWLBD,CNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch1,-5.980269432067871,0.2402426749467849,1.9716205596923828,3.10958218574524,2.9476358890533447,1.1496773958206177,1.0,1.0,0.739130437374115,1.0,1.923695087432861,0.0,0.0,3.005631685256958,0.5675337314605713,0.0,0.5631793737411499,0.0,0.0,13.0,35.0,2.0,2.0,0.0,0.3694636523723602,-5.980269432067871
BLBOGNWRCZWBRL-UHFFFAOYSA-N,BLBOGNWRCZWBRL,CCC(C)c1ccc(NC(=S)Nc2ccc(OC)cc2C)cc1,geom_drugs,True,batch1,-5.1912150382995605,0.2503345608711242,3.0207645893096924,4.031426906585693,2.818037986755371,1.1363728046417236,1.0,1.0,0.6086956262588501,0.0,2.184909582138061,0.0,0.0,4.6754655838012695,0.2930402755737304,0.0,0.5917071104049683,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.1647737324237823,-5.1912150382995605
BLKFCYBLWRSDBT-UHFFFAOYSA-N,BLKFCYBLWRSDBT,CSc1cccc(NC(=S)N(C(C)C)C(C)c2ccccn2)c1,geom_drugs,True,batch1,-4.7579731941223145,0.2401774227619171,4.236950397491455,5.100932121276856,1.8213626146316528,1.1623512506484983,1.0,0.7716982960700989,0.47826087474823,1.0,1.921756386756897,0.0,0.0,5.133596420288086,0.1789768636226654,0.0,0.8992295861244202,0.0,0.0,3.0,15.0,1.0,0.0,0.0,0.3096109926700592,-4.7579731941223145
BLLGMVCBKXJMCR-VMPITWQZSA-N,BLLGMVCBKXJMCR,CCOC(=O)C1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1,geom_drugs,True,batch1,-5.735752105712891,0.2526999711990356,2.7425994873046875,3.8513224124908447,2.908946990966797,1.0754408836364746,1.0,1.0,0.6521739363670349,0.0,2.3956427574157715,0.0,0.0030739794019609,6.428390026092529,0.0,0.0832414552569389,0.7516413331031799,0.0,0.0,6.0,21.0,4.0,0.0,0.1408888846635818,0.1593959778547287,-5.735752105712891
BLLNIJUHFJNXEE-UHFFFAOYSA-N,BLLNIJUHFJNXEE,COC(=O)c1cccc(NC(=S)Nc2cc(Cl)ccc2OC)c1,geom_drugs,True,batch1,-4.495060920715332,0.253806859254837,4.8378214836120605,4.864737987518311,0.3440243899822235,1.054308295249939,1.0,0.8454599976539612,0.52173912525177,1.0,1.8067699670791624,0.0,0.0261540655046701,1.6777533292770386,0.328574538230896,0.046679887920618,0.7108684778213501,0.0,0.0,2.0,16.0,3.0,3.0,0.0,0.194279596209526,-4.495060920715332
BLOMUZNJJBZAHX-UHFFFAOYSA-N,BLOMUZNJJBZAHX,COc1ccc(CC(=O)Nc2ccccc2N2CCCC2)cc1,geom_drugs,True,batch1,-4.941300392150879,0.2515728175640106,2.480152130126953,3.649841070175171,2.336310386657715,1.066953420639038,1.0,0.94516521692276,0.5652173757553101,0.0,2.1908318996429443,0.0,0.0,3.462169885635376,0.0,0.0,0.2073410451412201,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.1388285309076309,-4.941300392150879
BLXYIRHVGASDKQ-UHFFFAOYSA-N,BLXYIRHVGASDKQ,Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)c(C)c1,geom_drugs,True,batch1,-5.539591312408447,0.251871645450592,2.992327690124512,2.579555034637451,1.995613932609558,1.0584945678710938,1.0,1.0,0.5652173757553101,0.0,2.19962477684021,0.0,0.0,2.270971775054932,0.619127631187439,0.0,0.1690757125616073,1.0,0.7642889022827148,9.0,22.0,2.0,2.0,0.0,0.1646940410137176,-5.539591312408447
BMBTYUUTHGWALI-UHFFFAOYSA-N,BMBTYUUTHGWALI,CCOc1ccc(NC(=O)C(=O)NCC2CCCN2CC)cc1,geom_drugs,True,batch1,-5.070208549499512,0.2817351818084717,0.4307486116886139,1.3596779108047483,3.268082618713379,1.104286789894104,1.0,0.9192217588424684,0.6521739363670349,0.0,2.280020952224731,0.0,0.0689612254500389,3.19540023803711,0.487270325422287,0.0689615905284881,1.0,0.0,0.0,1.0,17.0,5.0,3.0,0.1481944471597671,0.1349232792854309,-5.070208549499512
BMDAFORRXMVQSB-UHFFFAOYSA-N,BMDAFORRXMVQSB,CCC1CCCN1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O,geom_drugs,True,batch1,-7.522702693939209,0.2865763306617737,0.5283091068267822,2.073083639144897,3.3514232635498047,1.0481433868408203,1.0,1.0,0.782608687877655,0.0,2.1654367446899414,0.0,0.0761570259928703,2.007930040359497,0.8205268979072571,0.1086416617035865,1.0,0.0,0.0,5.0,21.0,5.0,2.0,0.0,0.1184962466359138,-7.522702693939209
BMHWRKGDAHYRCK-UHFFFAOYSA-N,BMHWRKGDAHYRCK,CC(=O)Nc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1,geom_drugs,True,batch1,-6.668037414550781,0.2527939081192016,0.5996942520141602,1.3354049921035769,2.9741687774658203,1.0383942127227783,1.0,1.0,0.695652186870575,0.0,2.375787734985352,0.0,0.0,5.872304916381836,0.7355943322181702,0.0,0.5311190485954285,0.0,0.0,5.0,28.0,2.0,3.0,0.0,0.1820337176322937,-6.668037414550781
BMJMTCMBNOCFSH-UHFFFAOYSA-N,BMJMTCMBNOCFSH,O=C(CN1C(=O)COc2ccccc21)NCCN1CCOCC1,geom_drugs,True,batch1,-5.192141532897949,0.2767156958580017,1.3802869319915771,1.0025418996810913,2.331193447113037,1.039139747619629,1.0,1.0,0.739130437374115,0.0,2.181640386581421,0.0,0.0532491505146026,3.4258978366851807,0.0,0.1078656539320945,0.7279388308525085,0.0,0.0,7.0,24.0,6.0,3.0,0.1587142795324325,0.1559726148843765,-5.192141532897949
BMRRGVTXPDSLRJ-UHFFFAOYSA-N,BMRRGVTXPDSLRJ,CCOC(=O)c1ccc(N2Cc3cc(C)c(C)cc3C2)cc1O,geom_drugs,True,batch1,-5.415192127227783,0.2524747848510742,4.091094017028809,3.411507606506348,2.581042051315308,1.0461362600326538,1.0,1.0,0.52173912525177,0.0,2.354992151260376,0.0,0.0001673261867836,7.949273109436035,0.6269106864929199,0.0470442697405815,0.2384039163589477,0.0,0.0,8.0,24.0,1.0,1.0,0.0,0.1362569332122802,-5.415192127227783
BMWAMIWHGALSRH-UHFFFAOYSA-N,BMWAMIWHGALSRH,S=C(NCCc1ccccc1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch1,-6.011087894439697,0.2845257222652435,0.6378989219665527,2.321277141571045,2.911564826965332,1.1784086227416992,1.0,1.0,0.6521739363670349,1.0,2.084462881088257,0.0,0.098683625459671,2.26361346244812,0.7613351941108704,0.1228696480393409,0.4675660729408264,1.0,0.3414260745048523,12.0,25.0,3.0,3.0,0.0,0.1893893480300903,-6.011087894439697
BMWJYAWLINOLDK-UHFFFAOYSA-N,BMWJYAWLINOLDK,CCOc1ccc(N2C(=O)CC(NCC3CCCO3)C2=O)cc1,geom_drugs,True,batch1,-6.94122838973999,0.2755889892578125,0.8771426677703857,2.063549041748047,3.340610980987549,1.0548243522644043,1.0,1.0,0.695652186870575,0.0,2.171425104141236,0.0,0.0523835197091102,4.312778472900391,0.0,0.1427804678678512,0.613957405090332,0.0,0.0,1.0,18.0,5.0,2.0,0.109305553138256,0.1654924899339676,-6.94122838973999
BNELVQHKBPUXEC-UHFFFAOYSA-N,BNELVQHKBPUXEC,COc1ccc(C(=O)O/N=C(\N)c2cccc(C)c2)cc1OC,geom_drugs,True,batch1,-4.727636814117432,0.2253648042678833,4.958449840545654,5.845870494842529,1.4918471574783323,1.0287598371505735,0.9206330180168152,0.7716982960700989,0.4347825944423675,1.0,1.983561396598816,0.0,0.0040948269888758,6.310782432556152,0.4294471740722656,0.0460149347782135,0.5797440409660339,0.0,0.0,7.0,15.0,2.0,2.0,0.1285555511713028,0.3779350817203522,-4.727636814117432
BNFUQHXBLOXZCU-UHFFFAOYSA-N,BNFUQHXBLOXZCU,O=[N+]([O-])c1cc(Cl)ccc1NCCNS(=O)(=O)c1ccccc1,geom_drugs,True,batch1,-5.308269023895264,0.243470087647438,2.3072495460510254,3.75175404548645,2.322355031967163,1.0271254777908323,1.0,0.8592575192451477,0.6086956262588501,1.0,2.090852737426758,0.0,0.0,1.8863999843597408,0.0771621540188789,0.0,0.7028099894523621,0.0,0.0,8.0,16.0,5.0,1.0,0.4921428561210632,0.3061829507350921,-5.308269023895264
BNHPNDNRTGMTCY-UHFFFAOYSA-N,BNHPNDNRTGMTCY,CC1=C(C(=O)N2CCOCC2)C(c2ccc(C)cc2)NC(=S)N1,geom_drugs,True,batch1,-5.0692458152771,0.1842183023691177,4.876760482788086,4.6563215255737305,0.5820394158363342,1.0762723684310913,0.7716982960700989,0.7716982960700989,0.3478260934352875,1.0,1.687039136886597,0.0,0.0,6.088848114013672,0.3692050278186798,0.0,0.7266561388969421,0.0,0.0,8.0,15.0,0.0,2.0,0.0,0.1829441338777542,-5.0692458152771
BNLMZNHYUQVKBY-FSDCSDTHSA-N,BNLMZNHYUQVKBY,COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2N1Cc1ccc(OC)cc1,geom_drugs,True,batch1,-5.908409118652344,0.2485413551330566,3.463253259658813,3.868584394454956,1.368985891342163,1.0940788984298706,1.0,0.8973469734191895,0.47826087474823,1.0,1.853652000427246,0.0,0.0170225016772747,5.596621513366699,0.1330353766679763,0.0715562999248504,0.7131097912788391,1.0,0.2660190463066101,9.0,18.0,2.0,3.0,0.0,0.1491401195526123,-5.908409118652344
BNRPZBZQARCTKQ-CAPFRKAQSA-N,BNRPZBZQARCTKQ,CN1CCN(/N=C/c2ccc(N(C)c3ccccc3)cc2)CC1,geom_drugs,True,batch1,-5.617222309112549,0.2799806296825409,1.064673900604248,2.7189724445343018,2.979072093963623,1.0986953973770142,1.0,1.0,0.695652186870575,0.0,2.1588568687438965,0.0,0.0648549273610115,4.92638635635376,0.7213461399078369,0.136627122759819,0.3813441097736358,0.0,0.0,9.0,22.0,4.0,1.0,0.0,0.3204817175865173,-5.617222309112549
BNSMXFMCHJCBAR-UHFFFAOYSA-N,BNSMXFMCHJCBAR,COc1ccc(C2SCCN2C(=S)Nc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,-4.63043212890625,0.2367460876703262,4.149020671844482,3.8512909412384033,3.0227060317993164,1.1040573120117188,0.9441593289375304,0.7076653242111206,0.47826087474823,0.0,2.2434420585632324,0.0,0.0,2.743854284286499,0.7079983353614807,0.0,0.7853153944015503,0.0,0.0,8.0,12.0,2.0,2.0,0.0,0.1869327872991562,-4.63043212890625
BNTVFKMIWKZCKS-DJNXLDHESA-N,BNTVFKMIWKZCKS,CC(CCN1C(Nc2ccccc2)=NC[C@@H]1C)c1ccccc1,geom_drugs,True,batch1,-4.091915607452393,0.2675306797027588,4.533477306365967,4.3529205322265625,0.3435498774051666,1.1096487045288086,1.0,0.8454599976539612,0.52173912525177,0.0,2.239964008331299,0.0,0.0375733152031898,4.032578468322754,0.3249763250350952,0.0446828976273536,0.8301920294761658,0.0,0.0,5.0,16.0,3.0,0.0,0.0,0.1340549141168594,-4.091915607452393
BNUMUFVSIVTFJR-UHFFFAOYSA-N,BNUMUFVSIVTFJR,CCN(CC)CCn1cnc2c([nH]c3cccc(OC)c32)c1=O,geom_drugs,True,batch1,-7.019496440887451,0.2933973371982574,1.4300566911697388,2.9613230228424072,2.7910728454589844,1.0584086179733276,1.0,1.0,0.8260869383811951,1.0,1.979371190071106,0.0,0.1144942343235015,2.578824043273926,0.789755642414093,0.1260891705751419,0.5853389501571655,0.0,0.0,12.0,26.0,6.0,3.0,0.0524999983608722,0.1486120223999023,-7.019496440887451
BNWOUCWZOKRMAR-UHFFFAOYSA-N,BNWOUCWZOKRMAR,COc1ccc(OC)c(NC(=S)N2c3ccccc3CC2C)c1,geom_drugs,True,batch1,-4.962080001831055,0.218233048915863,4.888320446014404,4.186954498291016,-0.1787437051534652,1.0694193840026855,0.9069556593894958,0.8454599976539612,0.4347825944423675,1.0,2.004681348800659,0.0,0.0,4.732279777526856,0.3825762271881103,0.0,0.7519830465316772,0.0,0.0,8.0,16.0,1.0,3.0,0.0,0.1437073200941085,-4.962080001831055
BOHSPWUWSQSWKF-CPNJWEJPSA-N,BOHSPWUWSQSWKF,Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCN(C)CC2)cc1,geom_drugs,True,batch1,-3.947265625,0.306123286485672,4.182847023010254,3.086461067199707,0.6900203824043274,1.049060940742493,0.964322566986084,0.753892183303833,0.3913043439388275,0.0,2.3825907707214355,0.0,0.139508381485939,2.760748147964477,0.8223947286605835,0.1464025825262069,1.0,0.0,0.0,9.0,18.0,3.0,2.0,0.0037499999161809,0.1505347490310669,-3.947265625
BOJVLUPCUOHWSK-UHFFFAOYSA-O,BOJVLUPCUOHWSK,CC(C)COC(=O)C([NH3+])C(C(=O)OCC(C)C)c1ccccc1,geom_drugs,True,batch1,-4.594845771789551,0.2366400212049484,3.7341272830963135,3.839341640472412,1.216462254524231,1.1592258214950562,1.0,0.9751774072647096,0.52173912525177,3.0,1.6636987924575806,0.0,0.0365516133606433,4.125700950622559,0.3127974569797516,0.0452840998768806,0.3657040894031524,0.0,0.0,7.0,21.0,3.0,3.0,0.2023999989032745,0.185433954000473,-4.594845771789551
BOKHTMWGRNIIOY-UHFFFAOYSA-N,BOKHTMWGRNIIOY,CCCCc1nnc(NC(=O)C(C)Sc2nc(N)cc(=O)[nH]2)s1,geom_drugs,True,batch1,-4.189964771270752,0.251361221075058,3.1609976291656494,2.1117055416107178,1.9599865674972528,1.0738637447357178,1.0,0.7498234510421753,0.52173912525177,0.0,2.1336007118225098,0.0,0.0,6.208625793457031,0.7875531315803528,0.0,0.6983619332313538,1.0,0.6362323760986328,8.0,16.0,4.0,1.0,0.5554166436195374,0.1178463250398635,-4.189964771270752
BOLRZMFCMDFVNA-UHFFFAOYSA-N,BOLRZMFCMDFVNA,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccc(Br)o1,geom_drugs,True,batch1,-4.067803382873535,0.2095914483070373,4.492207050323486,4.3609771728515625,0.908154308795929,1.0639139413833618,0.8226355910301208,0.649322509765625,0.4347825944423675,0.0,2.115078449249268,0.0,0.0050170747563242,6.374749183654785,0.2968904376029968,0.124680258333683,1.0,0.0,0.0,3.0,11.0,3.0,3.0,0.0,0.3219700753688812,-4.067803382873535
BOPIQZHITNGCMJ-UHFFFAOYSA-N,BOPIQZHITNGCMJ,CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN)cc2)cc1,geom_drugs,True,batch1,-5.168577194213867,0.2330503463745117,3.3803911209106445,4.312417507171631,2.415047407150269,1.0338637828826904,1.0,0.6201061010360718,0.52173912525177,2.0,1.994687795639038,0.0,0.0,0.9183377623558044,0.8578595519065857,0.0,1.0,2.0,1.6333354711532593,5.0,10.0,4.0,0.0,0.4811428487300873,0.177451953291893,-5.168577194213867
BOSGQZOGZYRDLT-UHFFFAOYSA-N,BOSGQZOGZYRDLT,S=C(NCc1ccco1)NCC(c1ccco1)N1CCCCC1,geom_drugs,True,batch1,-4.8454461097717285,0.2650983333587646,2.4345669746398926,3.695298433303833,2.213291883468628,1.1080716848373413,1.0,0.7976417541503906,0.5652173757553101,0.0,2.3156943321228027,0.0,0.0321178473532199,4.782583713531494,0.0,0.1201453134417533,0.871911883354187,0.0,0.0,4.0,16.0,4.0,4.0,0.0,0.1779844611883163,-4.8454461097717285
BOVMIEZUNSQJTD-UHFFFAOYSA-N,BOVMIEZUNSQJTD,O=S(=O)(c1ccccc1)N1CCN(C2CCCCCCC2)CC1,geom_drugs,True,batch1,-6.180331707000732,0.2660849988460541,1.918004035949707,3.056884527206421,2.088175058364868,1.1543512344360352,1.0,1.0,0.739130437374115,0.0,2.1792476177215576,0.0,0.0352635607123374,4.5155205726623535,0.2850600481033325,0.1087058782577514,0.4096387326717376,0.0,0.0,6.0,24.0,4.0,1.0,0.0,0.1477796882390976,-6.180331707000732
BOWQYJCKCDMKMD-UHFFFAOYSA-O,BOWQYJCKCDMKMD,COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccco3)CC2)cc1,geom_drugs,True,batch1,-5.869019508361816,0.3093288242816925,0.6964738368988037,2.0902040004730225,3.255647897720337,1.064745545387268,1.0,1.0,0.695652186870575,0.0,2.231602907180786,0.0,0.1281832158565521,3.443166732788086,0.5900260806083679,0.1300921738147735,1.0,0.0,0.0,4.0,24.0,4.0,2.0,0.0465555563569068,0.1656055152416229,-5.869019508361816
BOWVWOHQROBXPE-UHFFFAOYSA-N,BOWVWOHQROBXPE,CSc1cccc(CN2CCN(CCC(C)C)C(CCO)C2)c1,geom_drugs,True,batch1,-5.900004863739014,0.2607511579990387,3.97085189819336,5.022497177124023,2.47130823135376,1.2322293519973757,1.0,1.0,0.52173912525177,1.0,1.811437010765076,0.0,0.0460519976913929,4.374568939208984,0.0,0.130037322640419,1.0,0.0,0.0,4.0,22.0,1.0,2.0,0.0,0.1097395792603492,-5.900004863739014
BOXSLRBGWLCOMK-UHFFFAOYSA-N,BOXSLRBGWLCOMK,O=C(NCCN1CCN(C(=O)c2cccs2)CC1)c1cccs1,geom_drugs,True,batch1,-6.413826942443848,0.241023913025856,3.882401943206787,5.213497161865234,2.679382562637329,1.087197184562683,1.0,0.949233889579773,0.5652173757553101,1.0,1.948828935623169,0.0,0.0,3.137169599533081,0.0,0.0,0.2717008590698242,0.0,0.0,6.0,19.0,3.0,1.0,0.0,0.2659978568553924,-6.413826942443848
BOYYZPFWQQQUAH-UHFFFAOYSA-N,BOYYZPFWQQQUAH,COc1cc(Br)cc(CN2CCN(c3ncccn3)CC2)c1O,geom_drugs,True,batch1,-5.979421138763428,0.2564739286899566,3.362823963165283,4.276626586914063,3.160475254058838,1.0674408674240112,1.0,1.0,0.5652173757553101,1.0,1.6934008598327637,0.0,0.0331487692892551,4.469256401062012,0.2997700870037079,0.0991769507527351,0.5293147563934326,0.0,0.0,2.0,22.0,4.0,3.0,0.0191111117601394,0.2648753225803375,-5.979421138763428
BPDHCRHIJFWTLZ-UHFFFAOYSA-N,BPDHCRHIJFWTLZ,CN(CCO)c1cc(N2CCCCC2)c2nonc2c1[N+](=O)[O-],geom_drugs,True,batch1,-4.889825820922852,0.2489529550075531,4.836877822875977,3.9758732318878174,0.5645394325256348,1.0191254615783691,0.9984634518623352,0.8754721879959106,0.4347825944423675,1.0,1.993686318397522,0.0,0.0117858247831463,5.660467624664307,0.6430304646492004,0.0535369776189327,0.6271077394485474,0.0,0.0,5.0,18.0,2.0,2.0,0.180629625916481,0.5433956384658813,-4.889825820922852
BPIBHUDJOKNCCN-CMDGGOBGSA-N,BPIBHUDJOKNCCN,Cc1cccc(N2CCN(C(=O)/C=C/c3cccs3)CC2)c1C,geom_drugs,True,batch1,-5.667013168334961,0.2864269614219665,3.647651433944702,4.760318756103516,2.852874994277954,1.1035412549972534,1.0,1.0,0.6086956262588501,0.0,2.243035316467285,0.0,0.0793610513210296,2.68123459815979,0.6773561239242554,0.0848841294646263,1.0,0.0,0.0,9.0,26.0,2.0,0.0,0.0,0.1580259948968887,-5.667013168334961
BPINKHIQLIKIHI-UHFFFAOYSA-N,BPINKHIQLIKIHI,CN(C)S(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],geom_drugs,True,batch1,-4.138012409210205,0.2558928430080414,3.398847341537476,4.745155334472656,2.365941286087036,0.998336911201477,1.0,0.8276538848876953,0.5652173757553101,0.0,2.2954559326171875,0.0,1.9251199773862027e-05,7.971653938293457,0.1165462881326675,0.0114173684269189,0.369967520236969,0.0,0.0,2.0,19.0,5.0,1.0,0.4643749892711639,0.1296787858009338,-4.138012409210205
BPTSFPVJQRVUEH-UHFFFAOYSA-N,BPTSFPVJQRVUEH,CCNC(=S)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1,geom_drugs,True,batch1,-5.890833854675293,0.2467381060123443,3.607723236083984,4.671571254730225,3.144181966781616,1.1755411624908447,1.0,1.0,0.5652173757553101,2.0,2.0465073585510254,0.0,0.0369133315980434,4.574120044708252,0.0,0.1183647885918617,1.0,0.0,0.0,7.0,25.0,1.0,0.0,0.0,0.1001649796962738,-5.890833854675293
BPUFTADDLPNWKF-UHFFFAOYSA-N,BPUFTADDLPNWKF,COc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1[N+](=O)[O-],geom_drugs,True,batch1,-3.090185165405273,0.2842208445072174,0.7063500881195068,2.407743453979492,2.792330980300904,0.9495053887367249,1.0,0.8413913249969482,0.6521739363670349,0.0,2.192653179168701,0.0,0.0466081537306308,3.6837141513824463,0.3004215955734253,0.0494158081710338,1.0,1.0,0.2601666748523712,4.0,14.0,5.0,3.0,0.6475926041603088,0.2442187815904617,-3.090185165405273
BPUKGOGZLOIVQU-UHFFFAOYSA-N,BPUKGOGZLOIVQU,O=C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,-6.010278701782227,0.2973919808864593,3.43750524520874,3.84367609024048,1.1407458782196045,1.0328601598739624,1.0,0.9232904314994812,0.5652173757553101,0.0,2.351121187210083,0.0,0.0984046459197998,4.17157793045044,0.4911227226257324,0.1245962902903556,1.0,0.0,0.0,2.0,19.0,3.0,3.0,0.0,0.2132398933172226,-6.010278701782227
BPVDFJMEFUTYIS-UHFFFAOYSA-N,BPVDFJMEFUTYIS,CC(C)CN1CCN(Cc2c[nH]c3ccccc23)CC1CCO,geom_drugs,True,batch1,-6.022024154663086,0.2784513831138611,3.0075552463531494,4.246815204620361,2.0574445724487305,1.1476702690124512,1.0,1.0,0.5652173757553101,1.0,1.8123024702072144,0.0,0.0848811715841293,4.094320297241211,0.3761706054210663,0.103669136762619,0.929845929145813,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.1477061212062835,-6.022024154663086
BPVGEBNNIMNPCP-UHFFFAOYSA-N,BPVGEBNNIMNPCP,COc1cc(C)c(NC(=S)Nc2cccc(Cl)c2C)cc1OC,geom_drugs,True,batch1,-5.502724170684815,0.2506954371929168,0.7311335802078247,2.2060139179229736,2.9548685550689697,1.1047455072402954,1.0,0.9929835200309752,0.695652186870575,0.0,2.214017629623413,0.0,0.0,2.693197011947632,0.7381411790847778,0.0,1.0,0.0,0.0,4.0,18.0,4.0,4.0,0.0,0.1656875312328338,-5.502724170684815
BQDQCUMFHPQCKL-UHFFFAOYSA-O,BQDQCUMFHPQCKL,COc1cc(C[NH2+]Cc2ccc(OC)cc2OC)cc(OC)c1,geom_drugs,True,batch1,-5.195402145385742,0.2684058547019958,2.9553239345550537,2.095566749572754,1.5382388830184937,1.0931326150894165,1.0,1.0,0.5652173757553101,1.0,2.001042127609253,0.0,0.0611247383058071,3.995508909225464,0.2354272007942199,0.1432043313980102,0.6105349063873291,0.0,0.0,10.0,21.0,3.0,5.0,0.0,0.1712456345558166,-5.195402145385742
BQHWRMZMAZQGRY-UHFFFAOYSA-N,BQHWRMZMAZQGRY,Cc1ccc(C)c(NC(=S)N(CCc2ccncc2)C(C)C)c1,geom_drugs,True,batch1,-4.33595609664917,0.2214760035276413,5.192811489105225,4.60951042175293,0.2576162219047546,1.1563870906829834,0.885080873966217,0.7976417541503906,0.3913043439388275,0.0,2.104989767074585,0.0,0.0,5.569952487945557,0.2684467434883117,0.0,0.2274407744407653,0.0,0.0,9.0,16.0,1.0,1.0,0.0,0.1760933399200439,-4.33595609664917
BQHWWVGVCNKUTC-UHFFFAOYSA-N,BQHWWVGVCNKUTC,COc1ccccc1CC(=O)Nc1ccccc1N1CCCC1,geom_drugs,True,batch1,-5.303943157196045,0.2416001558303833,3.251164674758911,3.3851511478424072,1.0947128534317017,1.0661218166351318,1.0,0.9970521926879884,0.5652173757553101,1.0,2.0810821056365967,0.0,0.0,3.430082082748413,0.4407626688480377,0.0,0.4596429467201233,0.0,0.0,16.0,20.0,3.0,3.0,0.0,0.1550575047731399,-5.303943157196045
BQIKOYMNHSZVAB-UHFFFAOYSA-O,BQIKOYMNHSZVAB,COc1ccc(NC(=O)C2CCCCN2[NH3+])cc1OCC(C)C,geom_drugs,True,batch1,-5.498366832733154,0.2504007518291473,1.858159422874451,2.9650309085845947,3.3951222896575928,1.1287455558776855,1.0,1.0,0.6521739363670349,0.0,2.107127904891968,0.0,0.0,5.454705238342285,0.0,0.0,0.2799403369426727,0.0,0.0,6.0,23.0,4.0,2.0,0.2048888951539993,0.1869543194770813,-5.498366832733154
BQODYDMJEHLGFO-UHFFFAOYSA-N,BQODYDMJEHLGFO,CC1Cc2ccccc2N1Cc1cccc(S(=O)(=O)N(C)C)c1,geom_drugs,True,batch1,-5.539583206176758,0.2509008347988128,3.863905906677246,5.012414455413818,2.61526107788086,1.0930752754211426,1.0,1.0,0.52173912525177,0.0,2.2276644706726074,0.0,0.0,8.608138084411621,0.0,0.0,0.1924296766519546,0.0,0.0,5.0,23.0,1.0,1.0,0.0,0.1917913109064102,-5.539583206176758
BQPMLHXCURMBEC-UHFFFAOYSA-N,BQPMLHXCURMBEC,CCc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)c(Br)c1,geom_drugs,True,batch1,-5.0197434425354,0.2306592166423797,2.92944884300232,3.853114128112793,3.286064624786377,1.1071254014968872,1.0,1.0,0.6086956262588501,2.0,1.9759714603424072,0.0,0.0,4.515068531036377,0.1840015202760696,0.0,0.7219882607460022,0.0,0.0,9.0,20.0,3.0,1.0,0.1621666699647903,0.1464009881019592,-5.0197434425354
BQQIGHILYUCELW-UHFFFAOYSA-O,BQQIGHILYUCELW,OC(C[NH2+]C1CCCCCC1)COc1cccc2ccccc12,geom_drugs,True,batch1,-5.7667317390441895,0.2669470906257629,4.592055320739746,4.32119083404541,0.1927169859409332,1.1298351287841797,1.0,1.0,0.4347825944423675,3.0,1.913327932357788,0.0,0.1034588366746902,2.400959014892578,0.7699804902076721,0.121363528072834,1.0,0.0,0.0,10.0,24.0,1.0,2.0,0.0,0.1539889127016067,-5.7667317390441895
BQQVQGSPSBRNHQ-UHFFFAOYSA-N,BQQVQGSPSBRNHQ,Cc1cc(C)c(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)o1,geom_drugs,True,batch1,-6.082648277282715,0.2522899210453033,2.9316601753234863,2.527477502822876,1.439872980117798,1.048487424850464,1.0,1.0,0.6521739363670349,0.0,2.288963079452514,0.0,0.0,1.867535829544068,0.3021604418754577,0.0,0.8450274467468262,0.0,0.0,7.0,28.0,3.0,3.0,0.0,0.3075581789016723,-6.082648277282715
BQQXRPSVROFRFL-UHFFFAOYSA-N,BQQXRPSVROFRFL,CC(C)(C)NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1,geom_drugs,True,batch1,-7.08673906326294,0.2486621290445327,2.033628225326538,3.014183282852173,2.9169132709503174,1.0420358180999756,1.0,1.0,0.739130437374115,1.0,1.846984624862671,0.0,0.0134674543514847,3.308736562728882,0.0,0.0270146429538726,0.8820239901542664,0.0,0.0,6.0,25.0,3.0,3.0,0.0,0.1989887803792953,-7.08673906326294
BQSGICOXFBGJOU-UHFFFAOYSA-N,BQSGICOXFBGJOU,Cn1c(N)c(S(=O)(=O)NCc2ccc(Cl)cc2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.593515396118164,0.2570147812366485,1.9170526266098025,3.289495944976806,2.4458112716674805,1.0217634439468384,1.0,0.8932783007621765,0.695652186870575,0.0,2.136521577835083,0.0,0.0070562842302024,5.886141300201416,0.3889104723930359,0.0428522042930126,0.7912992835044861,0.0,0.0,6.0,16.0,5.0,1.0,0.5853124856948853,0.2554974853992462,-5.593515396118164
BRBIMHZJACCYKO-UHFFFAOYSA-N,BRBIMHZJACCYKO,CC(C)C(c1nnnn1C1CCCC1)N1CCC(C(N)=O)CC1,geom_drugs,True,batch1,-5.085710048675537,0.2404175549745559,3.975319862365722,4.696755886077881,1.4517426490783691,1.126996397972107,1.0,0.8495286703109741,0.47826087474823,1.0,1.9504002332687376,0.0,0.0,2.321610450744629,0.0,0.0,0.7436403036117554,1.0,0.5686230659484863,6.0,17.0,3.0,1.0,0.213785707950592,0.1389855742454528,-5.085710048675537
BRDLQJYNKASWSW-UHFFFAOYSA-N,BRDLQJYNKASWSW,COc1cc(C)c(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1OC,geom_drugs,True,batch1,-5.59738302230835,0.2508173882961273,0.2492234706878662,1.8767091035842896,3.4261908531188965,1.0974910259246826,1.0,1.0,0.695652186870575,0.0,2.2167985439300537,0.0,0.0,2.213930606842041,0.0,0.0,0.8371359705924988,0.0,0.0,4.0,21.0,2.0,4.0,0.0,0.2359283715486526,-5.59738302230835
BRGATQCNARJECB-UHFFFAOYSA-N,BRGATQCNARJECB,NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1,geom_drugs,True,batch1,-3.577756404876709,0.2422794699668884,2.73069429397583,3.004000902175904,1.2068514823913574,1.0487169027328491,1.0,0.6938678622245789,0.6521739363670349,1.0,1.95966911315918,0.0,0.0,5.209479331970215,0.4303107857704162,0.0,0.5400733947753906,0.0,0.0,7.0,12.0,5.0,1.0,0.5734722018241882,0.1188153997063636,-3.577756404876709
BRHIFUVFSAURMI-UHFFFAOYSA-N,BRHIFUVFSAURMI,COc1ccc(OC)c(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1,geom_drugs,True,batch1,-6.726953983306885,0.2599849104881286,0.4347113966941833,1.4101768732070925,3.112133502960205,0.9672544598579408,1.0,1.0,0.8695651888847351,0.0,2.313897132873535,0.0,0.0,0.8084983825683594,0.8947727084159851,0.0,1.0,0.0,0.0,9.0,22.0,6.0,4.0,0.6366249918937683,0.6805592179298401,-6.726953983306885
BRHXWARPMRFBJU-UHFFFAOYSA-N,BRHXWARPMRFBJU,CCOC(=O)Cc1[nH]nc2c1C(c1ccoc1)C(C#N)=C(N)O2,geom_drugs,True,batch1,-4.702146053314209,0.2488520145416259,4.76546049118042,4.261457920074463,0.3727936744689941,0.965964138507843,0.958688735961914,0.6979365348815918,0.47826087474823,1.0,2.087972640991211,0.0,0.019961716607213,2.5451560020446777,0.0,0.0444412715733051,0.6709117293357849,0.0,0.0,3.0,14.0,4.0,3.0,0.5596666932106018,0.1393682956695556,-4.702146053314209
BRHYTVZBLSDETP-UHFFFAOYSA-N,BRHYTVZBLSDETP,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(C)cc1C,geom_drugs,True,batch1,-4.926939010620117,0.2414039224386215,4.519611358642578,5.4252095222473145,2.565027236938477,1.0607311725616455,0.9984634518623352,0.8235852122306824,0.4347825944423675,1.0,1.8991916179656985,0.0,0.0,7.470267295837402,0.0,0.0,0.4442606568336487,0.0,0.0,7.0,17.0,2.0,1.0,0.107055552303791,0.1793245375156402,-4.926939010620117
BRKKAZISMROISM-UHFFFAOYSA-N,BRKKAZISMROISM,CCOc1ccc(CN2CCN(C3CCC3)CC2CCO)cc1,geom_drugs,True,batch1,-6.165885925292969,0.2427737712860107,2.0290355682373047,3.3005099296569824,2.453643321990967,1.1626379489898682,1.0,1.0,0.6521739363670349,1.0,1.8931806087493896,0.0,0.005772465839982,6.196028232574463,0.1404141187667846,0.1088850498199462,0.4529473483562469,0.0,0.0,8.0,28.0,2.0,1.0,0.0,0.1378476470708847,-6.165885925292969
BRLGVXWTAMMWJC-UHFFFAOYSA-N,BRLGVXWTAMMWJC,CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N,geom_drugs,True,batch1,-5.532245635986328,0.2261339575052261,4.241262912750244,5.322470188140869,3.068965196609497,1.0174336433410645,0.8878865242004395,0.7445386648178101,0.47826087474823,0.0,2.124967575073242,0.0,0.0,3.9595558643341056,0.4286644160747528,0.0,0.7036040425300598,0.0,0.0,4.0,13.0,2.0,1.0,0.2482777833938598,0.2080768644809723,-5.532245635986328
BROCCQDLPSLDDS-UHFFFAOYSA-N,BROCCQDLPSLDDS,COc1ccccc1NC(=O)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch1,-4.777616024017334,0.2529066801071167,4.462833404541016,5.836977005004883,2.2435882091522217,1.0363584756851196,1.0,0.8495286703109741,0.47826087474823,0.0,2.103996515274048,0.0,0.0,6.517332077026367,0.1111296936869621,0.0,0.4739290475845337,0.0,0.0,4.0,18.0,3.0,1.0,0.0612500011920928,0.1381351202726364,-4.777616024017334
BRQJUXMVCVVPRO-UHFFFAOYSA-N,BRQJUXMVCVVPRO,Nc1nc(N2C(=O)C3CC=CCC3C2=O)nn1-c1ccccc1,geom_drugs,True,batch1,-7.467288970947266,0.2510427832603454,1.2618703842163086,1.070014715194702,2.511307001113892,0.9610322713851928,1.0,1.0,0.8260869383811951,1.0,1.8569539785385127,0.0,0.0,1.3948694467544556,0.6180434823036194,0.0,1.0,0.0,0.0,2.0,20.0,7.0,1.0,0.5684999823570251,0.1339407712221145,-7.467288970947266
BRSPYIHZWZIYSG-UHFFFAOYSA-N,BRSPYIHZWZIYSG,CSc1ccc(CN2CCN(CCC(C)C)C(CCO)C2)cc1,geom_drugs,True,batch1,-6.023393630981445,0.2592072486877441,3.1040613651275635,4.127601146697998,2.213479995727539,1.2313405275344849,1.0,1.0,0.5652173757553101,1.0,1.8607138395309448,0.0,0.0426195040345191,4.345317840576172,0.0,0.1183205544948577,1.0,0.0,0.0,5.0,23.0,1.0,0.0,0.0,0.0911442339420318,-6.023393630981445
BRXOMQLEIQLFKD-UHFFFAOYSA-O,BRXOMQLEIQLFKD,O=C(CC[NH+]1CCc2ccccc2C1)Nc1ccc(F)c(F)c1,geom_drugs,True,batch1,-5.108246326446533,0.2751305699348449,1.3096567392349243,3.0033297538757324,2.5908052921295166,1.0176631212234497,1.0,1.0,0.6521739363670349,0.0,2.272780179977417,0.0,0.0466353632509708,4.265120983123779,0.0,0.1238569170236587,0.2771292328834533,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.1704609990119934,-5.108246326446533
BRZIDKLOZYHDKC-UHFFFAOYSA-O,BRZIDKLOZYHDKC,C=CCOc1ccccc1CNCCNC(=O)c1nonc1[NH3+],geom_drugs,True,batch1,-3.324558019638061,0.3070816993713379,3.3743736743927,3.264423131942749,2.023813247680664,1.0473978519439695,1.0,0.5463443398475647,0.5652173757553101,0.0,2.1596720218658447,0.0,0.1216478943824768,3.9105730056762695,0.3906722664833069,0.1380145698785781,0.219545692205429,0.0,0.0,4.0,9.0,7.0,4.0,0.8300833106040955,0.1307193636894226,-3.324558019638061
BSGUKJXIDANLKV-UHFFFAOYSA-N,BSGUKJXIDANLKV,CCC(CC)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,-5.941851139068604,0.2645969092845917,3.153603792190552,3.880439758300781,2.063990592956543,1.1088745594024658,1.0,1.0,0.6086956262588501,0.0,2.1708977222442627,0.0,0.0310293696820735,4.993653774261475,0.0,0.1387092322111129,1.0,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1385834068059921,-5.941851139068604
BSIIBCCVRXMNQU-UHFFFAOYSA-N,BSIIBCCVRXMNQU,C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCCC1,geom_drugs,True,batch1,-5.60145378112793,0.2508533298969269,1.6503360271453855,1.8164983987808228,3.19429898262024,1.09554123878479,1.0,1.0,0.695652186870575,0.0,2.437845468521118,0.0,0.0,2.1826207637786865,0.387757807970047,0.0,0.790188729763031,0.0,0.0,10.0,29.0,1.0,1.0,0.0,0.1682762205600738,-5.60145378112793
BSJRIUHGJJTIDR-UHFFFAOYSA-N,BSJRIUHGJJTIDR,CCOC(=O)C1CCN(Cc2ccc(OC)c(C)c2OC)CC1,geom_drugs,True,batch1,-4.981631278991699,0.2676257789134979,3.129983901977539,4.2362446784973145,2.122300863265991,1.129060983657837,1.0,1.0,0.6086956262588501,0.0,2.316600561141968,0.0,0.0382843650877475,2.6025898456573486,0.0,0.0837146118283271,0.3910203576087951,0.0,0.0,7.0,25.0,4.0,3.0,0.0,0.1232293024659156,-4.981631278991699
BSVXFVLEQLBCOS-UHFFFAOYSA-N,BSVXFVLEQLBCOS,CSc1ccc(CN2CCN(CC=C(C)C)C(CCO)C2)cc1,geom_drugs,True,batch1,-5.954359531402588,0.2473393678665161,2.073302745819092,3.351293563842773,2.444454431533813,1.2102365493774414,1.0,1.0,0.6086956262588501,1.0,1.6105926036834717,0.0,0.0161965023726224,6.035426139831543,0.0,0.12086883187294,0.1717468798160553,1.0,0.3145814836025238,3.0,24.0,2.0,1.0,0.0,0.0898639112710952,-5.954359531402588
BSXMLBILZPHVRA-UHFFFAOYSA-N,BSXMLBILZPHVRA,CCNc1nc(NCC)nc(SCCOc2ccc(C)cc2)n1,geom_drugs,True,batch1,-4.574665069580078,0.2305521965026855,0.8683398962020874,1.3251612186431885,2.803353786468506,1.1149247884750366,1.0,0.8195165395736694,0.6086956262588501,2.0,1.805463790893555,0.0,0.0,3.640009641647339,0.6344337463378906,0.0,0.1388536691665649,0.0,0.0,3.0,15.0,4.0,3.0,0.1328888833522796,0.1703857183456421,-4.574665069580078
BTAPFTLAHVLGGY-UHFFFAOYSA-N,BTAPFTLAHVLGGY,S=C(Nc1ccc(Nc2ccccc2)cc1)NN1CCOCC1,geom_drugs,True,batch1,-5.404356956481934,0.2514745891094208,1.3435977697372437,1.935651183128357,3.2121522426605225,1.0700501203536987,1.0,0.86733478307724,0.5652173757553101,0.0,2.110805988311768,0.0,0.0,3.0096468925476074,0.6326572895050049,0.0,0.8168190717697144,0.0,0.0,4.0,15.0,2.0,2.0,0.0,0.2479559928178787,-5.404356956481934
BTBRZJFUMOMSJB-UHFFFAOYSA-N,BTBRZJFUMOMSJB,O=C(c1ccccc1)N1CCN(C(=S)NCc2ccco2)CC1,geom_drugs,True,batch1,-6.506655216217041,0.2417775988578796,2.895339012145996,1.5925246477127075,1.1669994592666626,1.0610178709030151,1.0,1.0,0.6521739363670349,1.0,2.0423660278320312,0.0,0.0,2.103932857513428,0.0150978825986385,0.0,0.5101493000984192,0.0,0.0,9.0,25.0,3.0,3.0,0.0,0.1999178826808929,-6.506655216217041
BTDZVPBMYJXIMX-CMDGGOBGSA-N,BTDZVPBMYJXIMX,O=C(/C=C/c1ccccc1F)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.440495014190674,0.2504568696022033,0.8235043883323669,2.091929197311402,3.2174580097198486,1.018638014793396,1.0,1.0,0.695652186870575,1.0,2.0086758136749268,0.0,0.0141925550997257,5.715280532836914,0.0,0.13803730905056,0.6776108741760254,0.0,0.0,9.0,25.0,3.0,1.0,0.0,0.2226069867610931,-5.440495014190674
BTGUMAPVHDLGFQ-UHFFFAOYSA-N,BTGUMAPVHDLGFQ,CCOCCSC1=C(C#N)C(c2cccs2)C(C(C)=O)=C(C)N1,geom_drugs,True,batch1,-5.534624099731445,0.2404907196760177,3.273258686065674,2.30281400680542,1.9163188934326167,1.1200573444366455,1.0,0.9232904314994812,0.5652173757553101,1.0,1.941771149635315,0.0,0.0,3.68599534034729,0.5373486280441284,0.0,0.5035140514373779,0.0,0.0,11.0,19.0,3.0,2.0,0.0264999996870756,0.2452394962310791,-5.534624099731445
BTKOMUIOSUYDMM-UHFFFAOYSA-N,BTKOMUIOSUYDMM,COc1ccc(NC(=O)CN(C)C2CCCCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-6.341211795806885,0.2857203781604767,0.7746981978416443,2.24872088432312,3.328285455703736,1.0722867250442505,1.0,1.0,0.782608687877655,0.0,2.213883638381958,0.0,0.0762516856193542,4.05073356628418,0.5296398401260376,0.0913754105567932,0.6628155708312988,0.0,0.0,6.0,21.0,7.0,3.0,0.4118333458900451,0.3024129569530487,-6.341211795806885
BTPSLXJQDOLCBW-UHFFFAOYSA-N,BTPSLXJQDOLCBW,CN1CCc2nc(NC(=O)c3cccc(OC(F)F)c3)sc2C1,geom_drugs,True,batch1,-5.140162467956543,0.2534851729869842,2.687735319137573,1.2802599668502808,1.6419214010238647,0.9954695105552672,1.0,0.94516521692276,0.6521739363670349,1.0,2.0635948181152344,0.0,0.0162127204239368,0.8676621913909912,0.9822266101837158,0.0631647258996963,1.0,1.0,0.9717137813568116,8.0,18.0,4.0,2.0,0.0,0.1535374373197555,-5.140162467956543
BTYKHUQNQOBOOW-SDNWHVSQSA-N,BTYKHUQNQOBOOW,Cc1ccc([N+](=O)[O-])cc1N/C=C1\CCc2ccccc2C1=O,geom_drugs,True,batch1,-6.304563045501709,0.3150485455989837,2.2282118797302246,3.6240932941436768,2.970641613006592,0.9972473382949828,1.0,1.0,0.695652186870575,0.0,2.2594826221466064,0.0,0.131222054362297,4.251621723175049,0.5221980810165405,0.1730132400989532,0.9091452956199646,1.0,0.9287263751029968,7.0,26.0,2.0,1.0,0.0816000029444694,0.108183667063713,-6.304563045501709
BUMCEDWEXBDAKG-UHFFFAOYSA-N,BUMCEDWEXBDAKG,O=C(CSc1ccccn1)N1CCCC(Nc2ccccc2)C1,geom_drugs,True,batch1,-5.254509449005127,0.2509863972663879,4.21066427230835,4.039038181304932,0.9667789340019226,1.08891761302948,1.0,0.9232904314994812,0.4347825944423675,0.0,2.2359731197357178,0.0,0.0,6.497720718383789,0.2231297343969345,0.0,0.8056442737579346,0.0,0.0,0.0,19.0,1.0,1.0,0.0,0.1472721844911575,-5.254509449005127
BUNKYNWXSINAHP-UHFFFAOYSA-N,BUNKYNWXSINAHP,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(C)CC1,geom_drugs,True,batch1,-4.236344337463379,0.256271630525589,4.276332378387451,4.312169551849365,1.0030304193496704,1.1660501956939695,1.0,1.0,0.4347825944423675,0.0,2.183943748474121,0.0,0.0135775851085782,6.28521203994751,0.6951718330383301,0.1466507315635681,0.4275944232940674,0.0,0.0,12.0,22.0,0.0,1.0,0.0,0.174978494644165,-4.236344337463379
BUPLCZQLCNQREZ-UHFFFAOYSA-N,BUPLCZQLCNQREZ,Cc1ccc(C2=NCN(c3ccc(C(=O)O)cc3)C(=S)N2)cc1,geom_drugs,True,batch1,-6.133579730987549,0.2444168478250503,0.9156976342201232,1.930974364280701,3.391505002975464,1.014222264289856,1.0,0.8932783007621765,0.6086956262588501,1.0,1.8538141250610352,0.0,0.0,2.591382503509521,0.0,0.0,0.2698511183261871,0.0,0.0,6.0,15.0,3.0,3.0,0.0493000000715255,0.2705648839473724,-6.133579730987549
BUQFNYKKLNHFCN-UHFFFAOYSA-N,BUQFNYKKLNHFCN,CC(C)c1cccc(C(C)C)c1NC(=S)Nc1cccc(Cl)c1,geom_drugs,True,batch1,-4.321432113647461,0.2363854646682739,5.360764503479004,5.474462032318115,0.3215064406394958,1.1598279476165771,0.984786093235016,0.8973469734191895,0.4347825944423675,1.0,1.892796516418457,0.0,0.0,6.069737911224365,0.2428761273622512,0.0,0.0977731496095657,0.0,0.0,8.0,18.0,1.0,2.0,0.0,0.2080413103103637,-4.321432113647461
BUVBCAJUMFRBIK-UHFFFAOYSA-N,BUVBCAJUMFRBIK,CC(C(=O)O/N=C(\N)c1ccccn1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch1,-5.689826488494873,0.2578894197940826,1.3600735664367676,2.6426093578338623,2.467200517654419,0.9811899662017822,1.0,1.0,0.6086956262588501,1.0,2.016216516494751,0.0,0.0221558939665555,2.715676784515381,0.0,0.0469880327582359,0.9517258405685424,0.0,0.0,4.0,19.0,3.0,1.0,0.379437506198883,0.4085136651992798,-5.689826488494873
BUXSOIFZABDXAW-UHFFFAOYSA-N,BUXSOIFZABDXAW,N/C(=N\OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccccn1,geom_drugs,True,batch1,-6.030003070831299,0.2521766126155853,1.0655690431594849,2.7350242137908936,2.8694801330566406,1.0273548364639282,1.0,1.0,0.739130437374115,1.0,1.9893616437911987,0.0,0.0193813387304544,2.3228800296783447,0.079173132777214,0.0469833239912986,0.6657671332359314,0.0,0.0,5.0,16.0,5.0,2.0,0.3722222149372101,0.4093972742557525,-6.030003070831299
BVATZHAEXPQYGE-UHFFFAOYSA-N,BVATZHAEXPQYGE,CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12,geom_drugs,True,batch1,-4.543435096740723,0.2888453304767608,2.9839413166046143,3.9764037132263184,1.9030237197875977,1.08906090259552,1.0,1.0,0.6086956262588501,0.0,2.1277942657470703,0.0,0.0841377675533294,3.738217353820801,0.4386643171310425,0.0904570370912551,0.3121669888496399,0.0,0.0,10.0,22.0,2.0,2.0,0.0,0.2670057713985443,-4.543435096740723
BVFZKRVEJPLYPH-UHFFFAOYSA-N,BVFZKRVEJPLYPH,CC(C)=CCN1CCN(Cc2c(C)nn(C)c2Cl)CC1CCO,geom_drugs,True,batch1,-6.134695053100586,0.2687843739986419,3.323739767074585,2.8811984062194824,2.352097749710083,1.1908243894577026,1.0,1.0,0.6086956262588501,1.0,1.799045443534851,0.0,0.0637751817703247,5.00688362121582,0.6324034333229065,0.1442533731460571,0.497335135936737,0.0,0.0,10.0,25.0,3.0,1.0,0.0,0.1548798531293869,-6.134695053100586
BVIZLXODZFQSIE-UHFFFAOYSA-N,BVIZLXODZFQSIE,CCCC(=O)Nc1ccc2c(c1)nc1n2CCN(CCOC)C1,geom_drugs,True,batch1,-5.551319122314453,0.241178497672081,0.6768601536750793,2.3422744274139404,2.951855182647705,1.0806595087051392,1.0,1.0,0.739130437374115,1.0,1.9063715934753416,0.0,0.0,3.4607577323913574,0.6449332237243652,0.0,0.7417092323303223,0.0,0.0,10.0,19.0,5.0,3.0,0.0,0.074202686548233,-5.551319122314453
BVOOHWOKIWFYGJ-UHFFFAOYSA-O,BVOOHWOKIWFYGJ,COc1ccc(CNCCNC(=O)c2nonc2[NH3+])cc1OC,geom_drugs,True,batch1,-5.933537483215332,0.3059922754764557,3.389897346496582,4.250681877136231,2.656299591064453,1.039082407951355,1.0,1.0,0.6086956262588501,1.0,2.054499864578247,0.0,0.1405235677957534,3.475867748260498,0.6436798572540283,0.1432227343320846,1.0,0.0,0.0,6.0,26.0,3.0,4.0,0.3675000071525574,0.163127064704895,-5.933537483215332
BVTYMDSIVKFBQW-UHFFFAOYSA-N,BVTYMDSIVKFBQW,CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch1,-6.134352684020996,0.2367483973503112,3.7513175010681152,4.59751558303833,1.7567769289016724,1.0469964742660522,0.9688716530799866,0.8199369311332703,0.5652173757553101,1.0,1.906788349151612,0.0,0.0048257713206112,2.422900915145874,0.0,0.0112243834882974,0.4568778872489929,0.0,0.0,2.0,14.0,2.0,1.0,0.0,0.1366054713726043,-6.134352684020996
BVXJYLXSHDCPGP-WOJGMQOQSA-N,BVXJYLXSHDCPGP,O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccccc1Br,geom_drugs,True,batch1,-5.311748504638672,0.2514404952526092,1.9700400829315183,1.3653926849365234,2.4136011600494385,1.0711684226989746,1.0,0.9232904314994812,0.6086956262588501,0.0,2.4051899909973145,0.0,0.0,5.049991607666016,0.6631883382797241,0.0,0.3838480114936828,0.0,0.0,8.0,19.0,4.0,2.0,0.0,0.1617567092180252,-5.311748504638672
BWBZQDPKZHXVBP-UHFFFAOYSA-N,BWBZQDPKZHXVBP,Cn1c(N)c(C(=O)CSc2nc(N)cc(=O)[nH]2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.8781819343566895,0.2486004531383514,3.5041911602020264,3.0476977825164795,1.427750825881958,0.9801003336906432,1.0,0.5682191252708435,0.5652173757553101,1.0,1.8063675165176392,0.0,0.0011863079853355,6.991842269897461,0.3683582544326782,0.0431793741881847,0.7552981376647949,0.0,0.0,3.0,9.0,5.0,3.0,0.8238333463668823,0.176575630903244,-5.8781819343566895
BWFBNAGPPJNPNJ-XDHOZWIPSA-N,BWFBNAGPPJNPNJ,C/C(=N\Nc1cc(N2CCOCC2)ncn1)c1ccc(O)cc1,geom_drugs,True,batch1,-4.89011287689209,0.2436993420124054,4.885555744171143,4.935243129730225,0.3428179323673248,1.0237419605255127,1.0,0.7716982960700989,0.47826087474823,1.0,1.926530122756958,0.0,0.0,3.458737850189209,0.2326486855745315,0.0,0.2422925531864166,1.0,0.2945871353149414,4.0,15.0,3.0,1.0,0.163357138633728,0.1758010387420654,-4.89011287689209
BWFMKRJIZHTAFA-UHFFFAOYSA-N,BWFMKRJIZHTAFA,CCC(C)N1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1,geom_drugs,True,batch1,-5.283267021179199,0.2504116892814636,0.5350550413131714,2.0702037811279297,2.93300724029541,1.127598524093628,1.0,1.0,0.782608687877655,0.0,2.204703569412231,0.0,0.0,1.989437222480774,0.1111461743712425,0.0,0.8348249197006226,0.0,0.0,12.0,24.0,5.0,1.0,0.135000005364418,0.072072796523571,-5.283267021179199
BWFUGBGUPBNWMF-UHFFFAOYSA-N,BWFUGBGUPBNWMF,O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-6.080587387084961,0.2955481708049774,1.2351185083389282,0.985971450805664,3.013340950012207,0.9876415729522704,1.0,1.0,0.695652186870575,1.0,1.774353265762329,0.0,0.1076786890625953,4.075047016143799,0.7281478047370911,0.1303963363170623,0.9025293588638306,1.0,0.5077404379844666,6.0,22.0,5.0,3.0,0.0,0.1439011842012405,-6.080587387084961
BWGUCWREJGOHMD-UHFFFAOYSA-N,BWGUCWREJGOHMD,CCOC(=O)C1CCN(CC(=O)c2ccc(O)c(C)c2O)CC1,geom_drugs,True,batch1,-5.18793249130249,0.2414226979017257,3.2474114894866943,4.083934783935547,3.28053879737854,1.072602152824402,1.0,0.8714034557342529,0.5652173757553101,1.0,1.858442068099976,0.0,5.525770393433049e-05,8.365133285522461,0.0,0.043549682945013,1.0,2.0,0.6600674390792847,8.0,16.0,4.0,2.0,0.3007777631282806,0.1829355806112289,-5.18793249130249
BWMJPXNDJLCHOK-UHFFFAOYSA-O,BWMJPXNDJLCHOK,Cc1cc(C)c(OCCCC[NH+](C)Cc2ccccc2)c(C)c1,geom_drugs,True,batch1,-4.976198196411133,0.2946168780326843,2.8621740341186523,1.7757340669631958,2.501155376434326,1.1831110715866089,1.0,1.0,0.6086956262588501,0.0,2.2306454181671143,0.0,0.0989161729812622,3.564885377883911,0.8979074358940125,0.1022640392184257,1.0,1.0,0.6109868884086609,15.0,28.0,2.0,2.0,0.0,0.2598885893821716,-4.976198196411133
BWYQWZOJRNKCMU-UHFFFAOYSA-N,BWYQWZOJRNKCMU,CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccco2)c1,geom_drugs,True,batch1,-4.734899044036865,0.2429506182670593,4.3856940269470215,4.9772820472717285,2.870968103408813,1.0355842113494873,1.0,0.8714034557342529,0.47826087474823,1.0,1.924654483795166,0.0,0.0,8.67812728881836,0.0,0.0,0.4068087041378021,0.0,0.0,4.0,17.0,2.0,2.0,0.1298333406448364,0.1349244117736816,-4.734899044036865
BWYXVBAQESXIMF-UHFFFAOYSA-O,BWYXVBAQESXIMF,OC(Cn1c(C(F)(F)F)nc2ccccc21)C[NH+]1CCCCC1,geom_drugs,True,batch1,-6.199970245361328,0.2428550720214843,4.06859302520752,4.14984655380249,1.5299171209335327,1.025720477104187,1.0,0.8195165395736694,0.52173912525177,2.0,1.657591700553894,0.0,0.0206474307924509,5.083952903747559,0.3003468215465545,0.050144575536251,0.7765829563140869,1.0,0.3535000383853912,9.0,15.0,3.0,3.0,0.0,0.2302747815847396,-6.199970245361328
BXAPMVCILZEKLM-YBFXNURJSA-N,BXAPMVCILZEKLM,O=C(N/N=C/c1cnc(N2CCCCC2)s1)c1ccc(Cl)cc1,geom_drugs,True,batch1,-4.997747421264648,0.2516163885593414,2.0451838970184326,2.1215755939483643,2.828476667404175,1.0656343698501587,1.0,0.7976417541503906,0.5652173757553101,0.0,2.492451906204224,0.0,0.0,4.892967700958252,0.6952418088912964,0.0,0.4028760194778442,0.0,0.0,5.0,16.0,4.0,1.0,0.0,0.1100202873349189,-4.997747421264648
BXAYYCWQOGXKIB-UHFFFAOYSA-O,BXAYYCWQOGXKIB,COc1ccc(CN2CC[NH+](Cc3ccco3)CC2)cc1OC,geom_drugs,True,batch1,-4.932828903198242,0.2969930469989776,2.973633289337158,2.798085927963257,0.9541019797325134,1.0958566665649414,1.0,1.0,0.6521739363670349,0.0,2.178406953811645,0.0,0.1025458425283432,4.229033470153809,0.6085243225097656,0.1336249858140945,1.0,0.0,0.0,13.0,27.0,3.0,4.0,0.0,0.0925362557172775,-4.932828903198242
BXBVDCGJVFJEGV-UHFFFAOYSA-N,BXBVDCGJVFJEGV,CCOC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1,geom_drugs,True,batch1,-6.028006076812744,0.2466160058975219,2.394417285919189,3.14542007446289,1.7165312767028809,1.0867096185684204,1.0,1.0,0.695652186870575,2.0,1.825896382331848,0.0,0.0346249788999557,2.090939283370972,0.4082241356372833,0.0470908805727958,0.6853551268577576,0.0,0.0,4.0,22.0,4.0,4.0,0.2739999890327453,0.4857527911663055,-6.028006076812744
BXBXJIOTUHSIRT-UHFFFAOYSA-N,BXBXJIOTUHSIRT,CCCC(=O)Nc1ccc2c(c1)nc(CN1CCCCC1)n2C,geom_drugs,True,batch1,-6.229238510131836,0.2738900482654571,1.296911358833313,2.196458339691162,2.790106296539306,1.1081863641738892,1.0,0.9711086750030518,0.6086956262588501,2.0,1.828901290893555,0.0,0.0961031466722488,4.364115238189697,0.4041351675987243,0.1348567754030227,0.3174188733100891,0.0,0.0,9.0,19.0,4.0,3.0,0.0,0.1261383593082428,-6.229238510131836
BXCUQDDUIKLHTQ-UHFFFAOYSA-N,BXCUQDDUIKLHTQ,CCN(CC)CC(=O)Nc1sc(C)cc1C(=O)c1ccccc1,geom_drugs,True,batch1,-5.602603912353516,0.2415100187063217,3.9418346881866455,4.862956523895264,2.39363980293274,1.1105949878692627,1.0,0.9670400023460388,0.52173912525177,1.0,1.840066909790039,0.0,0.0020012501627206,6.867969036102295,0.0322574861347675,0.1156326308846473,0.742299497127533,0.0,0.0,2.0,17.0,1.0,1.0,0.0,0.1915495246648788,-5.602603912353516
BXKZJUCKNGLAOH-UHFFFAOYSA-N,BXKZJUCKNGLAOH,CC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1,geom_drugs,True,batch1,-5.821413993835449,0.2891383469104767,0.6241294741630554,1.1965446472167969,2.842108964920044,1.018580675125122,1.0,1.0,0.739130437374115,0.0,2.312180757522583,0.0,0.0779195204377174,2.4326508045196533,0.3916758596897125,0.0902769938111305,0.4960682988166809,0.0,0.0,10.0,27.0,4.0,3.0,0.2042499929666519,0.177449345588684,-5.821413993835449
BXNMTOQRYBFHNZ-UHFFFAOYSA-N,BXNMTOQRYBFHNZ,CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,geom_drugs,True,batch1,-4.588913917541504,0.1907703280448913,5.519081592559815,6.039008617401123,1.512529373168945,1.0519570112228394,0.7813069820404053,0.6938678622245789,0.3913043439388275,2.0,1.7496463060379028,0.0,0.0295716654509305,5.84223747253418,0.3820800185203552,0.1693845391273498,0.7031046152114868,0.0,0.0,2.0,12.0,1.0,1.0,0.0727500021457672,0.1147757619619369,-4.588913917541504
BXOXLRFJOJIPNW-UHFFFAOYSA-O,BXOXLRFJOJIPNW,O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc[n+](CCO)cc1,geom_drugs,True,batch1,-5.790833950042725,0.2469503283500671,0.944227397441864,2.276118755340576,2.799295425415039,0.9888172149658204,1.0,0.86733478307724,0.6086956262588501,1.0,1.8793036937713623,0.0,0.0,2.203907012939453,0.0,0.0,0.8055366277694702,1.0,0.9849955439567566,6.0,15.0,4.0,1.0,0.4059166610240936,0.118887685239315,-5.790833950042725
BXRXUOSHAUSXRT-UHFFFAOYSA-N,BXRXUOSHAUSXRT,CCCOc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1,geom_drugs,True,batch1,-5.226377487182617,0.2527799904346466,0.7684412002563477,2.1282706260681152,3.3821494579315186,1.1380071640014648,1.0,0.9929835200309752,0.6086956262588501,0.0,2.2470734119415283,0.0,0.0054627419449388,6.3619561195373535,0.0,0.1330320090055465,0.9250031113624572,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.1346347332000732,-5.226377487182617
BXSWMSHTCVMDQS-UHFFFAOYSA-N,BXSWMSHTCVMDQS,CN1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1,geom_drugs,True,batch1,-4.259325981140137,0.3138366639614105,4.429751873016357,4.5535173416137695,0.9064761996269226,1.2188100814819336,1.0,1.0,0.47826087474823,0.0,2.193732976913452,0.0,0.141769677400589,2.788525581359864,0.6439803242683411,0.1478992849588394,1.0,0.0,0.0,10.0,23.0,2.0,1.0,0.0,0.0769273862242698,-4.259325981140137
BXZNRWLIIUTZOZ-UHFFFAOYSA-N,BXZNRWLIIUTZOZ,Cc1ccc(CN(Cc2ccc(C)o2)C(=S)NCC(=O)O)cc1,geom_drugs,True,batch1,-4.577562808990479,0.2510594129562378,3.959231615066528,4.447616100311279,1.4028091430664062,1.0856200456619265,1.0,0.9970521926879884,0.52173912525177,0.0,2.102086305618286,0.0,0.0,5.073442935943604,0.4489584863185882,0.0,0.7101710438728333,0.0,0.0,6.0,20.0,2.0,3.0,0.038066666573286,0.1552726775407791,-4.577562808990479
BXZRGRLVENRJCI-XWFJYDPRSA-N,BXZRGRLVENRJCI,CC(C)CSC1=NSC2=NC(=O)/C(=C\c3ccccc3)C(=N)N12,geom_drugs,True,batch1,-5.887340068817139,0.2419518828392028,3.916299819946289,5.1551289558410645,2.2760162353515625,1.056430101394653,1.0,0.9670400023460388,0.5652173757553101,1.0,1.937012314796448,0.0,0.0,3.950348138809204,0.3260056376457214,0.0,1.0,0.0,0.0,7.0,17.0,2.0,0.0,0.0592000000178813,0.1412581354379654,-5.887340068817139
BYFVAWVWHDPHGP-HLVCTGTRSA-N,BYFVAWVWHDPHGP,C/C1=C\CCC2C(/C=C(\C)CC1)OC(=O)C2CN1CCCCC1,geom_drugs,True,batch1,-5.654341220855713,0.2626835703849792,2.100294351577759,3.5206546783447266,2.510739803314209,1.1710968017578125,1.0,1.0,0.6521739363670349,0.0,2.3398008346557617,0.0,0.0278693791478872,2.315613985061645,0.0,0.0677761510014534,0.6811858415603638,0.0,0.0,9.0,29.0,3.0,2.0,0.0,0.1910669952630996,-5.654341220855713
BYNCGUVXJSUSBX-UHFFFAOYSA-N,BYNCGUVXJSUSBX,COc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCCC3)cnc12,geom_drugs,True,batch1,-7.310906410217285,0.2945789098739624,1.2025305032730105,2.664973020553589,3.025865077972412,1.0219354629516602,1.0,1.0,0.739130437374115,0.0,2.105945110321045,0.0,0.09055957198143,1.7384402751922607,0.8238500356674194,0.1544772982597351,1.0,0.0,0.0,8.0,21.0,5.0,2.0,0.0437499992549419,0.1218346953392028,-7.310906410217285
BYQFDCCTQNGKCH-UHFFFAOYSA-N,BYQFDCCTQNGKCH,CCc1sc(NC(=O)CN2CCOCC2)nc1-c1ccccc1,geom_drugs,True,batch1,-5.674698352813721,0.2311864644289016,3.634764909744263,4.297701835632324,2.6681559085845947,1.0803440809249878,1.0,1.0,0.5652173757553101,2.0,1.832125306129456,0.0,0.0,6.439376354217529,0.1806586682796478,0.0,0.7862588763237,0.0,0.0,9.0,21.0,1.0,1.0,0.0,0.2886063754558563,-5.674698352813721
BYTOBENSSNVQAW-UHFFFAOYSA-N,BYTOBENSSNVQAW,CCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1,geom_drugs,True,batch1,-5.475843906402588,0.2325293868780136,2.5892577171325684,3.4605813026428223,2.372120141983032,1.0434695482254028,1.0,1.0,0.695652186870575,2.0,1.934927225112915,0.0,0.0,2.233872413635254,0.0,0.0,0.8332276344299316,0.0,0.0,3.0,20.0,3.0,3.0,0.1023000031709671,0.2626015841960907,-5.475843906402588
BYWITTZEBMRPSI-UHFFFAOYSA-N,BYWITTZEBMRPSI,CC(C)(C)c1cc(CN2CCC(O)CC2)cc(C(C)(C)C)c1O,geom_drugs,True,batch1,-4.831394672393799,0.3076813817024231,4.179441928863525,4.132795333862305,0.9674088954925536,1.2033261060714722,1.0,0.9751774072647096,0.47826087474823,0.0,2.167222738265991,0.0,0.1280444115400314,2.4874043464660645,0.7486456036567688,0.1453762650489807,1.0,1.0,0.8027383685112,9.0,21.0,2.0,2.0,0.0,0.1745005995035171,-4.831394672393799
BYXJBDXQEXTHAL-UHFFFAOYSA-N,BYXJBDXQEXTHAL,C=CCn1c(N)c(C(=O)OCCC)c2nc3ccccc3nc21,geom_drugs,True,batch1,-5.156336307525635,0.2540189623832702,3.755321502685547,4.26032829284668,1.647863507270813,1.013275980949402,1.0,0.8714034557342529,0.6086956262588501,2.0,1.820495247840881,0.0,0.0433879420161247,3.8780863285064697,0.0,0.0973467156291008,0.3980524241924286,0.0,0.0,5.0,17.0,5.0,3.0,0.3198611140251159,0.2191130518913269,-5.156336307525635
BYZTYQQPRFCLCI-UHFFFAOYSA-N,BYZTYQQPRFCLCI,Cc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c(OC(F)F)c1,geom_drugs,True,batch1,-4.772913932800293,0.2427892088890075,4.796643733978272,4.187688827514648,0.3324573934078216,1.0430967807769775,1.0,0.7716982960700989,0.47826087474823,1.0,1.976656675338745,0.0,0.0005359518690966,5.995510578155518,0.084650419652462,0.0075621563009917,0.3150379061698913,0.0,0.0,5.0,14.0,3.0,3.0,0.0,0.2440701127052307,-4.772913932800293
BZADGNFCBOOLHS-UHFFFAOYSA-N,BZADGNFCBOOLHS,OCC1(CCCc2ccccc2)CCN(C2CCSCC2)CC1,geom_drugs,True,batch1,-6.689839839935303,0.2596476376056671,3.177650690078736,3.189460039138794,1.065152287483215,1.2040716409683228,1.0,1.0,0.5652173757553101,2.0,1.8379781246185305,0.0,0.0657499209046363,3.965841770172119,0.7117852568626404,0.0761333853006362,1.0,0.0,0.0,12.0,28.0,0.0,1.0,0.0,0.2948344349861145,-6.689839839935303
BZFHBAKYUDMBHE-UHFFFAOYSA-N,BZFHBAKYUDMBHE,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1F,geom_drugs,True,batch1,-6.456293106079102,0.2834325432777405,3.724225521087648,2.679640531539917,0.5112625360488892,1.023598551750183,1.0,0.9751774072647096,0.52173912525177,1.0,1.7864792346954346,0.0,0.0882737636566162,3.682335138320923,0.5386521220207214,0.0935601666569709,1.0,1.0,0.7107057571411133,7.0,20.0,3.0,3.0,0.0,0.1356931030750274,-6.456293106079102
BZXDLIDFOJFXDW-UHFFFAOYSA-N,BZXDLIDFOJFXDW,CCCn1c(=O)cc(N)n(-c2ccc(OC(F)(F)F)cc2)c1=O,geom_drugs,True,batch1,-6.445694923400879,0.2524568736553192,3.4179909229278564,4.35782527923584,2.578867673873902,0.9547813534736632,1.0,0.9970521926879884,0.6521739363670349,1.0,1.8695547580719,0.0,0.0005769580020569,6.738413333892822,0.0,0.0263970978558063,0.3411527574062347,0.0,0.0,9.0,20.0,5.0,1.0,0.2673611044883728,0.1826254427433014,-6.445694923400879
BZXNDLHJMBAMBL-UHFFFAOYSA-N,BZXNDLHJMBAMBL,Cc1c(Cl)cccc1NC(=S)NCC(c1cccnc1)N(C)C,geom_drugs,True,batch1,-5.2394700050354,0.2922229170799255,3.6594045162200928,2.604708671569824,0.651074230670929,1.1315842866897583,1.0,0.9070757627487184,0.5652173757553101,1.0,1.9638632535934448,0.0,0.1152179613709449,3.803580522537232,0.8816514611244202,0.1262044161558151,1.0,2.0,0.8870174884796143,13.0,16.0,2.0,3.0,0.0,0.0970269814133644,-5.2394700050354
BZZBHOUYVDDPFR-UHFFFAOYSA-N,BZZBHOUYVDDPFR,O=C(NNC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccs1,geom_drugs,True,batch1,-7.410104751586914,0.2441556900739669,2.2115318775177,2.9972357749938965,3.262531280517578,1.01751971244812,1.0,1.0,0.695652186870575,1.0,1.7757511138916016,0.0,0.0,6.267539978027344,0.1748963743448257,0.0,1.0,0.0,0.0,4.0,18.0,5.0,0.0,0.2570833265781402,0.3354569971561432,-7.410104751586914
CABGTKGMPVWNTL-UHFFFAOYSA-N,CABGTKGMPVWNTL,COc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch1,-5.045287609100342,0.2414807826280594,3.582212209701538,4.276097297668457,2.983847618103028,1.0698494911193848,1.0,1.0,0.6086956262588501,1.0,1.915871381759644,0.0,0.0,4.950026512145996,0.2552050948143005,0.0,0.4617117643356323,0.0,0.0,4.0,22.0,3.0,3.0,0.0,0.1005603000521659,-5.045287609100342
CADSXVMDSDKRRH-UHFFFAOYSA-O,CADSXVMDSDKRRH,Clc1ccccc1OCC[NH+]1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.396555423736572,0.3029382824897766,3.866190671920776,3.993730783462525,1.6585333347320557,1.140645146369934,1.0,1.0,0.5652173757553101,0.0,2.2735748291015625,0.0,0.116969384253025,3.6948535442352295,0.5119091272354126,0.1243539899587631,1.0,0.0,0.0,9.0,27.0,1.0,2.0,0.0,0.1418362706899643,-5.396555423736572
CAMHXCWGYHRLFC-UHFFFAOYSA-N,CAMHXCWGYHRLFC,CC1=C(C(=O)c2ccccc2)C(c2ccc(O)cc2)NC(=S)N1,geom_drugs,True,batch1,-4.6729912757873535,0.2407630681991577,4.73529577255249,3.6870150566101074,1.767960548400879,1.0271828174591064,0.9491869807243348,0.8932783007621765,0.47826087474823,0.0,2.2579920291900635,0.0,0.0,9.627685546875,0.3387630879878998,0.0,0.3720602989196777,1.0,0.7807642817497253,10.0,16.0,1.0,2.0,0.0056666666641831,0.1709483861923217,-4.6729912757873535
CAVSMWZXLLQLHG-RUDMXATFSA-N,CAVSMWZXLLQLHG,O=C(/C=C/c1cccc(O)c1)c1ccc(N2CCOCC2)cc1,geom_drugs,True,batch1,-6.471297264099121,0.2428189814090728,0.9091668128967284,1.8704754114151,3.259958982467652,1.037935495376587,1.0,0.9929835200309752,0.52173912525177,1.0,1.7368834018707275,0.0,0.0,4.262400627136231,0.9001945853233337,0.0,1.0,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.2715117335319519,-6.471297264099121
CAXGTQQHJYMIHL-UHFFFAOYSA-N,CAXGTQQHJYMIHL,O=C(Nc1cc(Cl)cc(Cl)c1)C(NCCCO)c1ccccc1,geom_drugs,True,batch1,-4.3537678718566895,0.2140919119119644,5.592068195343018,6.280033111572266,2.782280206680298,1.0962294340133667,0.8194095492362976,0.6241747736930847,0.3478260934352875,3.0,1.7942497730255127,0.0,0.0853311792016029,4.383969306945801,0.0,0.1211447045207023,0.1561777144670486,1.0,0.2830468714237213,6.0,12.0,2.0,2.0,0.0113333333283662,0.2596291601657867,-4.3537678718566895
CAXSVUUVCAKDSH-UHFFFAOYSA-O,CAXSVUUVCAKDSH,OC(COc1ccc(Cl)cc1Cl)C[NH+]1CCc2ccccc2C1,geom_drugs,True,batch1,-6.42432165145874,0.2904984951019287,3.200479984283448,3.4790425300598145,1.820219874382019,1.1039140224456787,1.0,1.0,0.6086956262588501,1.0,1.668143391609192,0.0,0.1106443703174591,3.911996841430664,0.5282052755355835,0.1255941987037658,1.0,0.0,0.0,7.0,17.0,3.0,2.0,0.0,0.1709599643945694,-6.42432165145874
CBDUSBXALDFHAY-SFQUDFHCSA-N,CBDUSBXALDFHAY,N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=S,geom_drugs,True,batch1,-4.838546276092529,0.2425208240747451,2.7097103595733643,2.672980546951294,3.3705341815948486,1.0436415672302246,1.0,1.0,0.6521739363670349,1.0,1.9192125797271729,0.0,0.0,1.3045881986618042,0.6615506410598755,0.0,1.0,0.0,0.0,5.0,22.0,4.0,1.0,0.5067499876022339,0.1322282552719116,-4.838546276092529
CBIMBZLLSIPKJL-UHFFFAOYSA-N,CBIMBZLLSIPKJL,O=C(CCc1ccccc1)NC(=S)Nc1ccccc1[N+](=O)[O-],geom_drugs,True,batch1,-5.627541542053223,0.243899717926979,2.6076180934906006,2.020960807800293,1.5621438026428225,1.0209319591522217,1.0,0.7198113203048706,0.6521739363670349,1.0,1.9549472332000728,0.0,0.0,2.9388911724090576,0.0,0.0,0.4170472919940948,1.0,0.9688132405281068,9.0,13.0,6.0,2.0,0.4045000076293945,0.2030017673969268,-5.627541542053223
CBPRZKPZYKCRCR-UHFFFAOYSA-O,CBPRZKPZYKCRCR,Cc1ccc(C(O)CN2C3=NCCC[NH+]3c3ccccc32)cc1,geom_drugs,True,batch1,-6.720909118652344,0.2366309165954589,3.717602014541626,4.261861324310303,1.6837674379348757,1.0541361570358276,1.0,0.949233889579773,0.47826087474823,2.0,1.9344018697738647,0.0,0.0101917786523699,5.716961860656738,0.3491025269031524,0.0496677421033382,0.7967045307159424,0.0,0.0,7.0,20.0,2.0,1.0,0.0,0.180072396993637,-6.720909118652344
CBQGYUDMJHNJBX-OALUTQOASA-N,CBQGYUDMJHNJBX,CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1,geom_drugs,True,batch1,-5.086639404296875,0.2624378800392151,3.125882863998413,4.094496726989746,1.8831498622894287,1.0800286531448364,1.0,1.0,0.6521739363670349,0.0,2.1784374713897705,0.0,0.0249853562563657,5.829214096069336,0.4782831966876983,0.1406790912151336,0.8002873063087463,0.0,0.0,12.0,27.0,2.0,3.0,0.0,0.4782237112522125,-5.086639404296875
CBQGYUDMJHNJBX-UHFFFAOYSA-O,CBQGYUDMJHNJBX,CCOc1ccccc1OC(c1ccccc1)C1C[NH2+]CCO1,geom_drugs,True,batch1,-4.440319538116455,0.2364163249731063,4.539734363555908,4.751204967498779,0.8874202370643616,1.0893477201461792,0.9532556533813475,0.8973469734191895,0.4347825944423675,1.0,1.887097239494324,0.0,0.0158337559551,5.634990692138672,0.0,0.1394333094358444,0.8228269815444946,0.0,0.0,4.0,17.0,1.0,3.0,0.0,0.1789144277572631,-4.440319538116455
CCAKDKUTRXIZND-UHFFFAOYSA-N,CCAKDKUTRXIZND,CC(=O)N1CCN(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)CC1,geom_drugs,True,batch1,-5.819195747375488,0.3111260533332824,1.0265487432479858,1.6337357759475708,2.6503982543945312,1.0350394248962402,1.0,1.0,0.6521739363670349,0.0,2.3021340370178223,0.0,0.129209280014038,3.4755313396453857,0.3622362613677978,0.1316850036382675,0.5550701022148132,0.0,0.0,6.0,18.0,4.0,3.0,0.2982499897480011,0.1585923731327057,-5.819195747375488
CCJNIPXRLOQHAT-UHFFFAOYSA-N,CCJNIPXRLOQHAT,O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cccnc2)CC1,geom_drugs,True,batch1,-5.167449474334717,0.3117130696773529,1.378605604171753,1.774724364280701,2.875749349594116,1.0716272592544556,1.0,1.0,0.695652186870575,0.0,2.1422781944274902,0.0,0.133969634771347,3.306386709213257,0.6024726629257202,0.1343492418527603,0.2135454267263412,0.0,0.0,9.0,23.0,4.0,1.0,0.0,0.1399027705192566,-5.167449474334717
CCMZEJDEOUPYHJ-UHFFFAOYSA-N,CCMZEJDEOUPYHJ,Cc1ccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1,geom_drugs,True,batch1,-6.490492820739746,0.2598479688167572,1.8570109605789185,3.152321100234986,2.381957769393921,1.0139641761779783,1.0,1.0,0.782608687877655,1.0,1.9166327714920044,0.0,0.0342446155846118,5.127486705780029,0.0,0.1733786463737487,0.3484583795070648,0.0,0.0,9.0,21.0,5.0,3.0,0.1408333331346511,0.1402717530727386,-6.490492820739746
CCRWMZBKHPYALZ-UHFFFAOYSA-N,CCRWMZBKHPYALZ,N#Cc1ccc(NCC(=O)Nc2ccc3c(c2)OCCO3)cc1,geom_drugs,True,batch1,-5.053021430969238,0.2477628737688064,4.257048606872559,4.778791427612305,2.210009813308716,0.982365608215332,1.0,0.8195165395736694,0.5652173757553101,1.0,1.943772912025452,0.0,0.0,4.743154525756836,0.3603556156158447,0.0,1.0,0.0,0.0,1.0,15.0,4.0,1.0,0.2597777843475342,0.1997629106044769,-5.053021430969238
CCTGWFBGOLGYFI-UHFFFAOYSA-N,CCTGWFBGOLGYFI,O=C(c1ccnc(Cl)c1)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch1,-6.177536010742188,0.2531167566776275,0.8448752164840698,2.1284682750701904,3.0997228622436523,1.0327454805374146,1.0,1.0,0.782608687877655,0.0,2.186037302017212,0.0,0.0,1.299338698387146,0.7050765156745911,0.0,1.0,0.0,0.0,5.0,26.0,4.0,2.0,0.0,0.1572033762931823,-6.177536010742188
CCWHFSXFOUWOGR-UHFFFAOYSA-O,CCWHFSXFOUWOGR,CC1CCN(C2CC[NH+](S(=O)(=O)c3ccc(F)cc3)CC2)CC1,geom_drugs,True,batch1,-6.592609882354736,0.2899174094200134,0.8022237420082092,2.5078299045562744,2.923896074295044,1.1178207397460938,1.0,1.0,0.739130437374115,0.0,2.136324405670166,0.0,0.0875571742653846,4.256563186645508,0.3478224873542785,0.1157431453466415,0.9878639578819276,0.0,0.0,7.0,25.0,4.0,1.0,0.0,0.2397789508104324,-6.592609882354736
CCXUDQMIVZGORY-VQHVLOKHSA-N,CCXUDQMIVZGORY,COc1ccccc1/C=C/CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch1,-5.930920600891113,0.2984382808208465,3.94746208190918,4.701918125152588,2.277962207794189,1.0988386869430542,1.0,1.0,0.5652173757553101,0.0,2.3089168071746826,0.0,0.1058775708079338,4.198567390441895,0.4418494403362274,0.1358522176742553,0.9382675290107728,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.1719293594360351,-5.930920600891113
CDDDCSOTWFFMEL-UHFFFAOYSA-N,CDDDCSOTWFFMEL,CC1Cc2ccccc2N1CC(=O)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch1,-6.180455684661865,0.2455406486988067,1.9130197763442995,2.899468183517456,3.123283624649048,1.0017204284667969,1.0,1.0,0.695652186870575,1.0,2.080824613571167,0.0,0.0,2.7609808444976807,0.0,0.0,0.7101315259933472,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.2852764129638672,-6.180455684661865
CDECIFSKOZYFFG-UHFFFAOYSA-N,CDECIFSKOZYFFG,CCN=C(NCC)SC1CC(=O)N(c2cccc(OC)c2)C1=O,geom_drugs,True,batch1,-6.196254253387451,0.2577287852764129,0.7850982546806335,1.9249472618103027,3.2808432579040527,1.0849032402038574,1.0,0.9929835200309752,0.695652186870575,0.0,2.212029933929444,0.0,0.01478414516896,5.372947692871094,0.2725903391838074,0.096267245709896,0.4759041368961334,0.0,0.0,4.0,18.0,4.0,1.0,0.1222222223877906,0.3240199387073517,-6.196254253387451
CDFXSTWWPBTFMF-UHFFFAOYSA-N,CDFXSTWWPBTFMF,NS(=O)(=O)c1ccc(CCNc2ccc(C(F)(F)F)cn2)cc1,geom_drugs,True,batch1,-6.568770885467529,0.227338045835495,0.9884799122810364,2.706063270568848,2.718487024307251,0.9893333315849304,1.0,1.0,0.6086956262588501,3.0,1.8624849319458008,0.0,0.0009988452075049,6.417103290557861,0.3768075108528137,0.0132803153246641,0.6052214503288269,0.0,0.0,8.0,20.0,2.0,1.0,0.1671999990940094,0.377875953912735,-6.568770885467529
CDHQNSBDJPCPLW-UHFFFAOYSA-N,CDHQNSBDJPCPLW,Cc1ccc(Cl)cc1NC1=NC(=S)N(C(C)C)C12CCCCC2,geom_drugs,True,batch1,-4.649160385131836,0.2358006536960601,4.737570285797119,5.3786139488220215,1.9754209518432613,1.150394320487976,0.9822487831115724,0.8333140015602112,0.47826087474823,1.0,1.8685911893844604,0.0,0.0,5.591233730316162,0.4827849566936493,0.0,0.5844869613647461,0.0,0.0,1.0,15.0,2.0,1.0,0.0,0.114185556769371,-4.649160385131836
CDJMANXRRPUKJG-UHFFFAOYSA-N,CDJMANXRRPUKJG,COc1ccc(CN2CCN(c3ncccn3)CC2)c(OC)c1,geom_drugs,True,batch1,-5.581323623657227,0.2967643737792969,3.720115184783936,4.333462238311768,1.8455802202224727,1.0579211711883545,1.0,0.9014156460762024,0.52173912525177,0.0,2.3200104236602783,0.0,0.0997127369046211,4.351261615753174,0.4110422432422638,0.1388847231864929,0.9414743185043336,0.0,0.0,5.0,20.0,4.0,1.0,0.0,0.1331630051136016,-5.581323623657227
CDRFBLQWHLTIIB-UHFFFAOYSA-N,CDRFBLQWHLTIIB,O=C(NC1CCCCC1)N1CCN(CCc2ccccc2)CC1,geom_drugs,True,batch1,-5.1230549812316895,0.2788363695144653,2.27978253364563,3.503603219985962,2.8025691509246826,1.1458925008773804,1.0,1.0,0.6521739363670349,0.0,2.2453651428222656,0.0,0.0634894892573356,3.744372129440308,0.3208357095718384,0.0683717429637909,0.5601826906204224,0.0,0.0,7.0,26.0,4.0,3.0,0.0,0.1310246735811233,-5.1230549812316895
CDZTXDKEMUFKOE-UHFFFAOYSA-N,CDZTXDKEMUFKOE,CCC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=O)c2CO1,geom_drugs,True,batch1,-5.738605976104736,0.2331478297710418,3.510570287704468,4.3165154457092285,1.896322250366211,1.0322294235229492,1.0,1.0,0.6521739363670349,2.0,1.7643059492111206,0.0,0.0,3.92140793800354,0.0,0.0,0.6902395486831665,0.0,0.0,2.0,16.0,3.0,1.0,0.2104000002145767,0.399623155593872,-5.738605976104736
CDZZNFASZUULLT-UHFFFAOYSA-N,CDZZNFASZUULLT,O=S(=O)(NC1CCCCC1N1CCC(O)CC1)c1ccccc1,geom_drugs,True,batch1,-4.294076442718506,0.2531480193138122,3.114351987838745,4.524962425231934,2.341900110244751,1.1241576671600342,1.0,0.8973469734191895,0.5652173757553101,0.0,2.3249311447143555,0.0,0.0060040797106921,6.09940242767334,0.0,0.0982209965586662,0.6651657223701477,0.0,0.0,3.0,17.0,3.0,0.0,0.096400000154972,0.6121180653572083,-4.294076442718506
CECIMEPAGXZGOA-UHFFFAOYSA-N,CECIMEPAGXZGOA,NC(=O)C1(N2CCCCC2)CCN(Cc2ccc(Br)cc2)CC1,geom_drugs,True,batch1,-6.756552696228027,0.2668130397796631,2.50061583518982,2.1686758995056152,2.7509920597076416,1.1504802703857422,1.0,1.0,0.6086956262588501,1.0,1.8324402570724487,0.0,0.0590557344257831,4.362627983093262,0.3010800182819366,0.0827983021736145,0.530579686164856,1.0,0.2968798577785492,6.0,26.0,1.0,1.0,0.0,0.1502636224031448,-6.756552696228027
CEGNVVBQHXHNIS-UHFFFAOYSA-N,CEGNVVBQHXHNIS,CCN(CC)CCCN(Cc1ccc(C)o1)Cc1ccc(C)o1,geom_drugs,True,batch1,-4.170561790466309,0.2630864381790161,4.086845397949219,4.444865703582764,1.16343092918396,1.1798136234283447,0.9928765296936036,0.8495286703109741,0.4347825944423675,0.0,2.118104934692383,0.0,0.032785378396511,5.465269088745117,0.3978117406368255,0.1182550564408302,0.9255524277687072,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1276857256889343,-4.170561790466309
CEIXBKJZNWNJLH-UHFFFAOYSA-N,CEIXBKJZNWNJLH,Cc1ccc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1Cl,geom_drugs,True,batch1,-5.833052635192871,0.2503700256347656,2.2684130668640137,3.2794623374938965,3.3239028453826904,1.1321290731430054,1.0,1.0,0.6521739363670349,0.0,2.2122957706451416,0.0,0.0,2.007199048995972,0.0,0.0,1.0,0.0,0.0,8.0,27.0,5.0,1.0,0.0,0.142195776104927,-5.833052635192871
CEKHXBWVSVZUMP-UHFFFAOYSA-N,CEKHXBWVSVZUMP,CCN1C(=O)CC(N2CCC(C(=O)N3CCOCC3)CC2)C1=O,geom_drugs,True,batch1,-6.065217018127441,0.3026901185512543,3.3278839588165283,4.571565628051758,2.156974077224731,1.0815197229385376,1.0,1.0,0.6521739363670349,0.0,2.309969186782837,0.0,0.1145179942250251,2.443053960800171,0.7633585929870605,0.1321547925472259,1.0,0.0,0.0,7.0,24.0,4.0,1.0,0.096761904656887,0.1399899870157241,-6.065217018127441
CEMMMGABLNSKLL-UHFFFAOYSA-N,CEMMMGABLNSKLL,Cc1ccc2c(C(=O)CN3CCCCC3CCO)c(C)[nH]c2c1,geom_drugs,True,batch1,-6.793883800506592,0.2469071596860885,0.4396299421787262,1.9178166389465328,3.325868844985962,1.1112831830978394,1.0,1.0,0.782608687877655,2.0,1.671420693397522,0.0,0.0362380966544151,4.698123455047607,0.0,0.1270208954811096,0.4263199269771576,0.0,0.0,7.0,28.0,3.0,1.0,0.0,0.1437137871980667,-6.793883800506592
CEONUKADDXRNBN-UHFFFAOYSA-N,CEONUKADDXRNBN,CCOc1ccc(NC(=O)NCCN2C(C)CCCC2C)cc1,geom_drugs,True,batch1,-4.970306873321533,0.2593945860862732,1.8122388124465945,2.7604994773864746,3.235894203186035,1.1524873971939087,1.0,0.8973469734191895,0.5652173757553101,0.0,2.223815441131592,0.0,0.0203734338283538,4.6333909034729,0.2687240540981293,0.0681036859750747,0.5390480756759644,0.0,0.0,5.0,18.0,4.0,3.0,0.0,0.1722458004951477,-4.970306873321533
CEQKYQJTHSTQCM-UHFFFAOYSA-N,CEQKYQJTHSTQCM,Cc1cc(=O)oc2cc(OCCSCCN3CCCC3)ccc12,geom_drugs,True,batch1,-5.209614276885986,0.2669184505939483,1.0592435598373413,2.6640045642852783,3.22918963432312,1.1101075410842896,1.0,1.0,0.6086956262588501,0.0,2.197841167449951,0.0,0.0362271629273891,3.8379018306732178,0.0,0.0802130326628685,0.7713137865066528,0.0,0.0,7.0,21.0,3.0,3.0,0.0,0.1913947463035583,-5.209614276885986
CEQPCSTVCIGADD-UHFFFAOYSA-N,CEQPCSTVCIGADD,COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1Br,geom_drugs,True,batch1,-4.987893581390381,0.2413111180067062,2.70743727684021,3.9062693119049072,2.984930992126465,1.075641632080078,1.0,1.0,0.6086956262588501,1.0,2.050201177597046,0.0,0.0,5.120794773101807,0.0,0.0,0.5215865969657898,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.1426206827163696,-4.987893581390381
CEQPTPIVNMULRR-UHFFFAOYSA-N,CEQPTPIVNMULRR,CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2)c1,geom_drugs,True,batch1,-4.9156174659729,0.2325080335140228,4.667196750640869,4.845053672790527,1.949905633926392,1.043899655342102,1.0,0.8973469734191895,0.52173912525177,2.0,1.9761481285095213,0.0,0.0,7.799529075622559,0.3433965444564819,0.0,0.4496976435184479,0.0,0.0,2.0,18.0,3.0,2.0,0.1023000031709671,0.1222362667322158,-4.9156174659729
CETFKGNOQLFXFQ-UHFFFAOYSA-N,CETFKGNOQLFXFQ,Cc1ccc(NC2CCCN(C(=O)c3ccoc3C)C2)cc1C,geom_drugs,True,batch1,-6.035862445831299,0.2409151047468185,1.7732362747192385,1.988099455833435,3.023003339767456,1.0923584699630735,1.0,1.0,0.695652186870575,1.0,1.837316870689392,0.0,0.0,3.126065969467163,0.0,0.0,0.6300860643386841,0.0,0.0,11.0,25.0,4.0,3.0,0.0,0.2258843183517456,-6.035862445831299
CEYAFNIFYYAGHL-UHFFFAOYSA-N,CEYAFNIFYYAGHL,CC(=O)N1CC=CC1(CC(C)C)C(=O)NCCN1CCOCC1,geom_drugs,True,batch1,-4.34511661529541,0.2706897854804992,2.2780921459198,3.4037387371063232,2.0310237407684326,1.14838707447052,1.0,1.0,0.6521739363670349,1.0,2.031221389770508,0.0,0.0676429867744445,3.282038450241089,0.0574413165450096,0.1355137974023819,0.0766233205795288,0.0,0.0,11.0,22.0,5.0,3.0,0.0261111110448837,0.1021280661225318,-4.34511661529541
CFBLQGYTXNKODL-UHFFFAOYSA-N,CFBLQGYTXNKODL,Cc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccccc2)cc1,geom_drugs,True,batch1,-5.349208354949951,0.2326267957687378,1.9443632364273071,2.932504653930664,2.49551773071289,1.0415483713150024,1.0,0.6938678622245789,0.5652173757553101,2.0,1.8907177448272705,0.0,0.0,5.77220630645752,0.2258192896842956,0.0,0.7867745757102966,0.0,0.0,3.0,12.0,4.0,2.0,0.3033333420753479,0.1810313165187835,-5.349208354949951
CFDHKCVCIVMMOD-UHFFFAOYSA-N,CFDHKCVCIVMMOD,Cc1ccc(-c2cc(C(=O)NCCN3CCOCC3)no2)cc1,geom_drugs,True,batch1,-4.398001194000244,0.3123385310173034,0.6450759768486023,2.326960563659668,3.227723836898804,1.0533620119094849,1.0,0.8195165395736694,0.6086956262588501,0.0,2.190768003463745,0.0,0.1339149475097656,2.603403329849243,0.7157277464866638,0.1463771909475326,1.0,0.0,0.0,6.0,15.0,5.0,3.0,0.1055555567145347,0.1423524767160415,-4.398001194000244
CFJKVVGMVJHFFV-UHFFFAOYSA-N,CFJKVVGMVJHFFV,CN1CCCC(C#CC(O)(c2ccccc2)c2ccccc2)C1,geom_drugs,True,batch1,-5.3837432861328125,0.2651243209838867,3.86867618560791,4.520290374755859,1.4977978467941284,1.095598578453064,1.0,1.0,0.4347825944423675,1.0,1.6402544975280762,0.0,0.0539379194378852,2.216820478439331,0.277054876089096,0.1373649686574936,0.3809623122215271,0.0,0.0,10.0,23.0,1.0,2.0,0.0,0.1593097001314163,-5.3837432861328125
CFJUKTAXDKLUGS-UHFFFAOYSA-N,CFJUKTAXDKLUGS,N#Cc1nc(-c2ccc(F)cc2)oc1N1CCC(C(N)=O)CC1,geom_drugs,True,batch1,-5.082966327667236,0.2582600116729736,3.750774145126343,4.2260847091674805,1.6473268270492554,0.9786953330039978,1.0,0.918005645275116,0.5652173757553101,0.0,2.4878029823303223,0.0,0.0,4.581469058990479,0.3572547137737274,0.0,0.6359482407569885,0.0,0.0,3.0,16.0,2.0,1.0,0.2008333355188369,0.1253771483898162,-5.082966327667236
CFPLMZITFMFDJE-UHFFFAOYSA-O,CFPLMZITFMFDJE,CN(C)CCCNCC(=O)Nc1ccccc1[NH+]1CCOCC1,geom_drugs,True,batch1,-4.2105488777160645,0.2913114130496979,4.23207950592041,5.571506500244141,2.41003155708313,1.1392114162445068,1.0,0.8795408606529236,0.47826087474823,1.0,1.9374009370803835,0.0,0.1133306846022605,2.3236353397369385,0.2958632707595825,0.1373199671506881,0.3788402378559112,1.0,0.7842811346054077,7.0,21.0,4.0,2.0,0.0,0.1147247552871704,-4.2105488777160645
CFSIUCUAKXALAO-UHFFFAOYSA-N,CFSIUCUAKXALAO,CC(=O)c1cccc(NCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,geom_drugs,True,batch1,-5.790065765380859,0.2449486553668975,0.9074662327766418,2.197758674621582,3.142409563064575,1.0080000162124634,1.0,1.0,0.695652186870575,1.0,1.888024091720581,0.0,0.0,2.9121413230896,0.6593047380447388,0.0,0.3488417863845825,0.0,0.0,4.0,19.0,3.0,1.0,0.2442499995231628,0.235118493437767,-5.790065765380859
CFWJZVAHHGUKAG-UHFFFAOYSA-N,CFWJZVAHHGUKAG,FC(F)(F)c1cccc(N2CCN(C3CC4CCC3C4)CC2)c1,geom_drugs,True,batch1,-6.580264091491699,0.2717319130897522,0.433145672082901,1.857275366783142,3.092150926589966,1.0534193515777588,1.0,1.0,0.739130437374115,0.0,2.309403896331787,0.0,0.0436833500862121,2.2800865173339844,0.3941141068935394,0.053975336253643,0.2910959124565124,0.0,0.0,6.0,32.0,2.0,2.0,0.0,0.1514556556940078,-6.580264091491699
CGOZCMXITNVFLP-QGMBQPNBSA-N,CGOZCMXITNVFLP,CCn1nc(C)c(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1C,geom_drugs,True,batch1,-5.357293128967285,0.2406000196933746,4.138397693634033,4.661661624908447,2.98999285697937,1.1112831830978394,1.0,0.9014156460762024,0.47826087474823,1.0,2.085034370422364,0.0,0.0,5.611510276794434,0.0,0.0,0.3482601940631866,0.0,0.0,6.0,20.0,3.0,0.0,0.0,0.1528974771499633,-5.357293128967285
CGSLTAGOJJOHEL-UHFFFAOYSA-N,CGSLTAGOJJOHEL,CC1(C)Cc2c(sc3nc(C4CCCCC4)n(N)c(=O)c23)CO1,geom_drugs,True,batch1,-3.717117309570313,0.2414717227220535,5.423888683319092,5.9887776374816895,1.3361796140670776,1.0824085474014282,0.9613460898399352,0.8495286703109741,0.4347825944423675,0.0,2.466640949249268,0.0,0.0,5.923099517822266,0.2948929369449615,0.0,0.7994585037231445,0.0,0.0,5.0,18.0,2.0,1.0,0.0675999969244003,0.1475497633218765,-3.717117309570313
CGVSPDWEJQUZLL-DHZHZOJOSA-N,CGVSPDWEJQUZLL,O=C1NC(=S)N/C1=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1,geom_drugs,True,batch1,-4.131094932556152,0.2387666553258896,4.713263034820557,5.5347113609313965,2.0483901500701904,0.9881290197372437,0.9669330716133118,0.8495286703109741,0.4347825944423675,1.0,2.006242752075196,0.0,0.0,7.697851181030273,0.0,0.0,0.0864886045455932,0.0,0.0,3.0,18.0,2.0,3.0,0.1530833393335342,0.0970068275928497,-4.131094932556152
CGXNQBDBMGEIDY-UHFFFAOYSA-O,CGXNQBDBMGEIDY,Cc1ccc(NC(=O)Cn2ccsc2=N)cc1S(=O)(=O)[NH+](C)C,geom_drugs,True,batch1,-5.108168125152588,0.2670437097549438,3.896491765975952,3.893739938735962,0.7141827344894409,1.0783082246780396,1.0,0.6460495591163635,0.52173912525177,1.0,2.0466997623443604,0.0,0.0573437176644802,1.3833447694778442,0.68160080909729,0.1308592557907104,1.0,0.0,0.0,9.0,12.0,4.0,1.0,0.3472380936145782,0.3451081216335296,-5.108168125152588
CHQDZNDCTFEWOO-UHFFFAOYSA-O,CHQDZNDCTFEWOO,CCCCC(CC)CNCc1cccn1CC[NH+]1CCOCC1,geom_drugs,True,batch1,-5.015374660491943,0.248340904712677,1.7081186771392822,2.571228504180908,3.193251371383667,1.2438995838165283,1.0,1.0,0.6521739363670349,2.0,1.850480079650879,0.0,0.0407132469117641,4.4967193603515625,0.0,0.1239738836884498,0.7059722542762756,0.0,0.0,11.0,30.0,3.0,3.0,0.0,0.1907208412885666,-5.015374660491943
CHTUSBDRUNKNTI-UHFFFAOYSA-N,CHTUSBDRUNKNTI,COc1cc(CNC(C)(C)C)ccc1OCC(=O)NC(C)(C)C,geom_drugs,True,batch1,-6.003390312194824,0.298804223537445,0.9421498775482178,2.381877899169922,2.7381298542022705,1.182939052581787,1.0,1.0,0.739130437374115,1.0,2.066202640533448,0.0,0.1304426044225692,3.1286067962646484,0.8219462037086487,0.130608931183815,1.0,1.0,0.890696108341217,15.0,24.0,5.0,4.0,0.0,0.1531496495008468,-6.003390312194824
CHWGXLXOPNVABR-VXLYETTFSA-N,CHWGXLXOPNVABR,Cc1ccc(NCC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1,geom_drugs,True,batch1,-4.057899475097656,0.2539756596088409,1.032109260559082,0.8326659798622131,2.9526588916778564,1.019899606704712,1.0,0.86733478307724,0.6086956262588501,0.0,2.106236934661865,0.0,0.0,2.9231436252593994,0.0,0.0,0.5809345245361328,0.0,0.0,4.0,15.0,4.0,1.0,0.3421111106872558,0.2196814119815826,-4.057899475097656
CHYQYPHRCKYDQR-UHFFFAOYSA-N,CHYQYPHRCKYDQR,Cc1ccc(C)c(N2CCN(C(=O)c3ccccc3Br)CC2)c1,geom_drugs,True,batch1,-6.124967098236084,0.2838903367519378,2.4860382080078125,3.613806962966919,2.5342800617218018,1.1076128482818604,1.0,1.0,0.6521739363670349,0.0,2.247670412063598,0.0,0.0738629400730133,3.877331256866455,0.581664502620697,0.082839548587799,1.0,0.0,0.0,9.0,24.0,3.0,1.0,0.0,0.1408074349164962,-6.124967098236084
CIMNDLLQVWHXSU-UHFFFAOYSA-N,CIMNDLLQVWHXSU,CC(C(=O)NCC1(c2ccccc2)CCCC1)N1CCOCC1,geom_drugs,True,batch1,-5.04414176940918,0.2403309196233749,4.737578392028809,5.207865238189697,1.999140739440918,1.136831521987915,1.0,0.9970521926879884,0.4347825944423675,1.0,1.9428327083587649,0.0,0.0,6.939240455627441,0.0892046764492988,0.0,0.5580930709838867,0.0,0.0,7.0,20.0,0.0,0.0,0.0,0.2125531435012817,-5.04414176940918
CIPVTEGHZRBICN-UHFFFAOYSA-N,CIPVTEGHZRBICN,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc(F)c1,geom_drugs,True,batch1,-5.286738395690918,0.2958179712295532,1.422987937927246,2.6962544918060303,3.283271074295044,1.028128981590271,1.0,1.0,0.6086956262588501,0.0,2.1872799396514893,0.0,0.0942520871758461,1.9012513160705569,0.8201500773429871,0.1436902582645416,1.0,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.0909615159034729,-5.286738395690918
CITVXSWWYXTXKD-UHFFFAOYSA-N,CITVXSWWYXTXKD,COCCCNC(=S)N(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch1,-3.91415286064148,0.2502807080745697,3.711202383041382,4.28875732421875,1.5938076972961426,1.1436846256256104,1.0,0.8795408606529236,0.47826087474823,0.0,2.2726144790649414,0.0,0.0,3.3569915294647217,0.4110758006572723,0.0,0.4424531459808349,0.0,0.0,8.0,21.0,3.0,3.0,0.0,0.1606399118900299,-3.91415286064148
CIVLJWDUSPNRGV-UHFFFAOYSA-N,CIVLJWDUSPNRGV,COCc1[nH]nc2c1C(c1ccc(F)cc1F)C(C#N)=C(N)O2,geom_drugs,True,batch1,-3.703990936279297,0.1590132415294647,5.317662715911865,5.074553489685059,0.1091929152607917,0.9361146688461304,0.5710717439651489,0.5710717439651489,0.304347813129425,0.0,2.35280704498291,0.0,0.0,6.126242637634277,0.5432007908821106,0.0,0.8011656999588013,1.0,0.2450566887855529,4.0,10.0,0.0,2.0,0.0,0.5065124034881592,-3.703990936279297
CIXIINDCSKWITB-UHFFFAOYSA-N,CIXIINDCSKWITB,CCOc1ccc(NC(=O)CSc2nnc(N)s2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-4.968259334564209,0.2486677914857864,3.389711856842041,4.373138904571533,3.044872522354126,1.0098638534545898,0.975535809993744,0.4466391503810882,0.52173912525177,0.0,2.2020692825317383,0.0,0.0,7.079278469085693,0.0,0.0,0.4630536139011383,1.0,0.873560905456543,3.0,8.0,5.0,1.0,0.6784259080886841,0.1285515576601028,-4.968259334564209
CKXPWDOVHHPOIX-UHFFFAOYSA-N,CKXPWDOVHHPOIX,COC(=O)C1C(O)=C(C=Nc2ccc(N)cc2)C(=O)CC1(C)C,geom_drugs,True,batch1,-4.856793880462647,0.2041526734828949,4.601604461669922,5.8616228103637695,2.2862110137939453,1.0454193353652954,0.8468713164329529,0.6460495591163635,0.3913043439388275,1.0,2.0806920528411865,0.0,2.280385388075956e-06,9.509902000427246,0.0,0.0479569509625434,0.3237228691577911,1.0,0.8905479311943054,4.0,12.0,2.0,2.0,0.2332222163677215,0.1433936655521392,-4.856793880462647
CLSKJAJBVOXOLW-UHFFFAOYSA-O,CLSKJAJBVOXOLW,CCOc1ccc([NH2+]C2=NCCC(=O)N2Cc2cccs2)cc1,geom_drugs,True,batch1,-4.371416091918945,0.2680463790893554,3.0855824947357178,4.115985870361328,2.572113037109375,1.0640286207199097,1.0,0.9711086750030518,0.6086956262588501,0.0,2.2027952671051025,0.0,0.0363899283111095,4.157278060913086,0.4041191041469574,0.0457589514553546,1.0,0.0,0.0,4.0,19.0,4.0,1.0,0.0,0.1360729336738586,-4.371416091918945
CMFYJOVOYDSPRK-UHFFFAOYSA-N,CMFYJOVOYDSPRK,C=CCNC(=S)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch1,-6.571195602416992,0.2457018941640854,0.7851064205169678,2.3008036613464355,2.741636037826538,1.054537653923035,1.0,1.0,0.739130437374115,1.0,1.912191152572632,0.0,0.0081639429554343,3.970466136932373,0.7015625834465027,0.0094700269401073,0.2706270217895508,0.0,0.0,5.0,24.0,3.0,3.0,0.0,0.1821461468935012,-6.571195602416992
CMGWTZKWWMXQFC-UHFFFAOYSA-N,CMGWTZKWWMXQFC,CC(=O)N1CCN(CC(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch1,-4.490063667297363,0.2588390111923218,4.447080612182617,4.511189937591553,0.7763280868530273,1.0996415615081787,0.984786093235016,0.8973469734191895,0.4347825944423675,0.0,2.204345941543579,0.0,0.0263624899089336,5.644262313842773,0.3317509293556213,0.1173952519893646,0.5353479981422424,0.0,0.0,5.0,18.0,1.0,2.0,0.0,0.19194857776165,-4.490063667297363
CMLGBHJXFXARAD-UHFFFAOYSA-N,CMLGBHJXFXARAD,S=C(NCC1CCCO1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch1,-6.159473419189453,0.2402938306331634,1.679683804512024,2.056705951690674,3.096458196640014,1.141792058944702,1.0,1.0,0.695652186870575,1.0,2.061234951019287,0.0,0.0,2.9081313610076904,0.6313731074333191,0.0,0.4820143580436706,0.0,0.0,11.0,23.0,3.0,3.0,0.0,0.1455571800470352,-6.159473419189453
CMPNHXSJNNSVFD-UHFFFAOYSA-N,CMPNHXSJNNSVFD,CC(C)N1C(=O)CCC1C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.427567958831787,0.3028960824012756,0.6962234973907471,2.0288729667663574,3.1009137630462646,1.083039402961731,1.0,1.0,0.695652186870575,1.0,1.7711325883865356,0.0,0.1372803151607513,3.525060653686523,0.8329586982727051,0.1409550458192825,0.6402491927146912,0.0,0.0,6.0,27.0,4.0,1.0,0.0,0.1523161381483078,-5.427567958831787
CNAPXSVYNCJBGH-UHFFFAOYSA-N,CNAPXSVYNCJBGH,Oc1c(Br)cc(Br)cc1CN1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.044112682342529,0.2835538983345032,3.5076632499694824,4.28665828704834,2.3818259239196777,1.1366307735443115,1.0,1.0,0.5652173757553101,0.0,2.268369436264038,0.0,0.07382532954216,4.337901592254639,0.4959980845451355,0.1020442768931388,1.0,0.0,0.0,7.0,26.0,2.0,1.0,0.0,0.1966259181499481,-5.044112682342529
CNBHUUBGDWLOSK-UHFFFAOYSA-N,CNBHUUBGDWLOSK,CN(C)c1cccc(C(=O)NNC(=O)CSc2ccccc2)c1,geom_drugs,True,batch1,-5.3126420974731445,0.241317480802536,3.425365447998047,4.334134578704834,3.220839262008667,1.0754121541976929,1.0,0.7716982960700989,0.5652173757553101,1.0,1.859563946723938,0.0,0.0,5.982279300689697,0.089931808412075,0.0,0.6438503265380859,0.0,0.0,7.0,15.0,4.0,0.0,0.019200000911951,0.2416114509105682,-5.3126420974731445
CNCJLNINHHPJGZ-UHFFFAOYSA-O,CNCJLNINHHPJGZ,COc1ccccc1C[NH+]1CCCC(C(=O)N2CCCCC2)C1,geom_drugs,True,batch1,-6.107929229736328,0.2889034748077392,3.4373481273651123,4.339700698852539,2.1853880882263184,1.1362580060958862,1.0,1.0,0.6086956262588501,0.0,2.2534868717193604,0.0,0.0857066661119461,4.544027805328369,0.4468501210212707,0.1346304267644882,0.9685766696929932,0.0,0.0,11.0,29.0,3.0,2.0,0.0,0.1610341221094131,-6.107929229736328
CNFHGQXRVXBRRD-UHFFFAOYSA-N,CNFHGQXRVXBRRD,O=C(CCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1,geom_drugs,True,batch1,-4.9535017013549805,0.2979202568531036,3.319256067276001,3.4946846961975098,1.7446430921554563,1.109591364860535,1.0,1.0,0.5652173757553101,0.0,2.3432977199554443,0.0,0.105103962123394,4.032209873199463,0.4468460083007812,0.1249724552035331,0.941541850566864,0.0,0.0,6.0,25.0,2.0,2.0,0.0,0.1573763489723205,-4.9535017013549805
CNGJXPZMLJLNFT-UHFFFAOYSA-N,CNGJXPZMLJLNFT,Cc1cccc(N2CCN(C(=S)NC3CCCCC3)CC2)c1C,geom_drugs,True,batch1,-5.9498796463012695,0.2301223427057266,3.0459072589874268,3.83857798576355,2.8096282482147217,1.177032232284546,1.0,1.0,0.6086956262588501,2.0,1.977968692779541,0.0,0.0,5.347231388092041,0.3900313973426819,0.0,0.6980576515197754,0.0,0.0,9.0,28.0,2.0,3.0,0.0,0.0936639979481697,-5.9498796463012695
CNHAVYWPOCSGHE-UHFFFAOYSA-N,CNHAVYWPOCSGHE,Oc1cc2c(cc1C(c1ccc(Br)cc1)N1CCCC1)OCO2,geom_drugs,True,batch1,-5.939819812774658,0.2378611862659454,4.1286492347717285,4.271520614624023,1.284767746925354,1.0486308336257937,0.9394243955612184,0.7198113203048706,0.47826087474823,1.0,1.6907588243484497,0.0,0.0238259900361299,5.623538494110107,0.3330786824226379,0.1034575775265693,0.6337037682533264,0.0,0.0,3.0,13.0,3.0,3.0,0.0,0.1522279381752014,-5.939819812774658
CNHCYNQQISUDDG-UHFFFAOYSA-N,CNHCYNQQISUDDG,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(F)cc1,geom_drugs,True,batch1,-4.829316139221191,0.256728857755661,5.055749893188477,6.270099639892578,2.730962038040161,1.1152688264846802,1.0,1.0,0.4347825944423675,1.0,1.8413050174713133,0.0,0.0359577499330043,4.249190807342529,0.0,0.094697929918766,0.4137112200260162,0.0,0.0,4.0,23.0,1.0,0.0,0.0,0.1552284508943557,-4.829316139221191
CNRUAEGURARVSI-UHFFFAOYSA-N,CNRUAEGURARVSI,CCOC(=O)c1sc(NC(=O)C(C)Sc2nnc(N)s2)nc1C,geom_drugs,True,batch1,-5.529943466186523,0.2418520450592041,2.601218938827514,1.779409885406494,2.005978345870972,1.0692473649978638,1.0,0.7716982960700989,0.6086956262588501,2.0,1.6155943870544434,0.0,0.0230056419968605,3.241641044616699,0.0,0.0460312329232692,0.3816104233264923,0.0,0.0,4.0,14.0,5.0,3.0,0.6259375214576721,0.186797097325325,-5.529943466186523
CNVVPDMPSZLZSK-UHFFFAOYSA-N,CNVVPDMPSZLZSK,CC(Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[nH]1)C(=O)O,geom_drugs,True,batch1,-5.1583251953125,0.2461769878864288,2.2923057079315186,3.05010199546814,1.7232095003128052,0.99558424949646,1.0,0.6419808864593506,0.739130437374115,1.0,1.839014768600464,0.0,0.0,4.119722366333008,0.5501975417137146,0.0,0.7765958905220032,0.0,0.0,5.0,10.0,8.0,4.0,1.0,0.1747484356164932,-5.1583251953125
CNVYIWOLMJXYLZ-UHFFFAOYSA-N,CNVYIWOLMJXYLZ,O=C(c1ccc(F)cc1)C(Cc1ccccc1)N1CCCCC1,geom_drugs,True,batch1,-4.809902667999268,0.2548427879810333,3.830838680267334,4.70958423614502,1.8602489233016968,1.0740071535110474,1.0,1.0,0.6086956262588501,0.0,2.234104871749878,0.0,0.0077459146268665,5.888363838195801,0.2269785702228546,0.0943619534373283,0.5848779678344727,0.0,0.0,4.0,22.0,2.0,0.0,0.0,0.1389561593532562,-4.809902667999268
CNXYPSNKHAGEBP-UHFFFAOYSA-N,CNXYPSNKHAGEBP,N#Cc1nc(Cc2ccccc2)oc1N1CCC(C(N)=O)CC1,geom_drugs,True,batch1,-5.536458969116211,0.2539502084255218,3.806604385375977,3.329920768737793,2.709940195083618,1.020243763923645,1.0,0.8235852122306824,0.52173912525177,0.0,2.2287676334381104,0.0,0.0,2.6926794052124023,0.7154766917228699,0.0,0.2222902476787567,0.0,0.0,4.0,17.0,4.0,3.0,0.4016666710376739,0.1574182212352752,-5.536458969116211
COCAZRZVVAWYJH-UHFFFAOYSA-N,COCAZRZVVAWYJH,CCOC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1,geom_drugs,True,batch1,-4.506448268890381,0.2407241314649582,1.5948011875152588,2.985127687454224,3.0264806747436523,1.1317275762557983,1.0,0.6938678622245789,0.5652173757553101,3.0,1.925438404083252,0.0,0.0452234931290149,2.8252127170562744,0.5962678790092468,0.0468397885560989,0.7324805855751038,0.0,0.0,5.0,12.0,4.0,3.0,0.0,0.2144450396299362,-4.506448268890381
COCOHJKFBVQVSD-UHFFFAOYSA-N,COCOHJKFBVQVSD,COCC1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1,geom_drugs,True,batch1,-5.624410629272461,0.2968025803565979,1.9201031923294067,0.5441936254501343,2.214965581893921,1.09892475605011,1.0,1.0,0.695652186870575,1.0,2.061484813690185,0.0,0.1244682446122169,2.8368942737579346,0.8977474570274353,0.1286392509937286,1.0,1.0,0.9004712104797363,6.0,20.0,4.0,3.0,0.0,0.1522896140813827,-5.624410629272461
COGMDTIVRUSFHE-UHFFFAOYSA-N,COGMDTIVRUSFHE,Cc1cccc(CN2CCN(C(=O)c3ccccc3F)CC2)c1,geom_drugs,True,batch1,-6.821084499359131,0.305162250995636,2.5406460762023926,1.893376111984253,2.960242986679077,1.0563440322875977,1.0,1.0,0.6521739363670349,0.0,2.2563905715942383,0.0,0.1182376965880394,3.2194323539733887,0.780808687210083,0.1182488575577735,0.6983804106712341,0.0,0.0,6.0,24.0,3.0,2.0,0.0,0.1296945959329605,-6.821084499359131
COSYMTAJOPRRCT-UHFFFAOYSA-N,COSYMTAJOPRRCT,O=C(Cc1nc(-c2ccc(Br)s2)cs1)NCCN1CCOCC1,geom_drugs,True,batch1,-4.756916522979736,0.3027001917362213,0.8363913297653198,2.1497178077697754,2.6899242401123047,1.1254193782806396,1.0,0.8454599976539612,0.6086956262588501,1.0,1.9137002229690552,0.0,0.1383709907531738,3.2486283779144287,0.681879997253418,0.1384528279304504,1.0,0.0,0.0,11.0,16.0,4.0,3.0,0.0,0.0990339666604995,-4.756916522979736
COYSPHMSCNNHFZ-HEHNFIMWSA-N,COYSPHMSCNNHFZ,O=C(CNc1ccc(F)cc1)N/N=C1\CCCc2ccccc21,geom_drugs,True,batch1,-4.375341892242432,0.2441756427288055,4.446791172027588,5.006950855255127,1.957636475563049,1.017261624336243,1.0,0.9970521926879884,0.52173912525177,1.0,2.0469467639923096,0.0,0.0,5.140574932098389,0.5930300951004028,0.0,0.5390278697013855,0.0,0.0,6.0,18.0,2.0,0.0,0.0,0.5387526154518127,-4.375341892242432
CPBCPQBBMVIKGD-UHFFFAOYSA-O,CPBCPQBBMVIKGD,COc1ccc(Br)cc1C[NH+]1CCN(C(=O)c2ccco2)CC1,geom_drugs,True,batch1,-5.784363269805908,0.2875835299491882,3.0954763889312744,4.016999244689941,2.39023756980896,1.0872831344604492,1.0,0.949233889579773,0.5652173757553101,0.0,2.3387763500213623,0.0,0.081247828900814,4.092090606689453,0.4887844622135162,0.0991328284144401,1.0,0.0,0.0,8.0,20.0,4.0,4.0,0.0,0.1557872146368026,-5.784363269805908
CPBWOESEAOCFJW-UHFFFAOYSA-N,CPBWOESEAOCFJW,Cc1ccc(NC(=S)C2=C(O)c3sccc3N(C)S2(=O)=O)cc1,geom_drugs,True,batch1,-5.174800395965576,0.219081848859787,4.744097709655762,5.582354068756104,3.000555992126465,1.0459641218185425,0.946696639060974,0.7716982960700989,0.4347825944423675,2.0,1.769470453262329,0.0,0.0,6.100122451782227,0.0,0.0,0.6842206120491028,0.0,0.0,3.0,15.0,1.0,1.0,0.0321333333849906,0.1537708193063736,-5.174800395965576
CPCLPXGSRWIPTQ-UHFFFAOYSA-N,CPCLPXGSRWIPTQ,CN1C(=O)CC(N2CCC(c3nc4ccccc4[nH]3)CC2)C1=O,geom_drugs,True,batch1,-7.051482200622559,0.2879294455051422,3.265722751617432,4.3386735916137695,2.4930734634399414,1.0196129083633425,1.0,1.0,0.6086956262588501,1.0,2.0806243419647217,0.0,0.0976276993751525,2.2554800510406494,0.7921351790428162,0.1220207065343856,1.0,0.0,0.0,4.0,25.0,4.0,1.0,0.103333331644535,0.1839358359575271,-7.051482200622559
CPEYAEZIAGCWLA-UHFFFAOYSA-N,CPEYAEZIAGCWLA,Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1n[nH]c(N)n1,geom_drugs,True,batch1,-5.628931522369385,0.2319293022155761,3.3203155994415283,3.276838541030884,2.7352237701416016,1.057003617286682,1.0,0.5463443398475647,0.6086956262588501,2.0,2.015231847763061,0.0,0.0,4.101571559906006,0.4676873683929443,0.0,0.1156135872006416,0.0,0.0,7.0,10.0,7.0,2.0,0.9594374895095824,0.1763332039117813,-5.628931522369385
CPGFYXCUVMTLJF-UHFFFAOYSA-N,CPGFYXCUVMTLJF,CC(C)CCC(CCNCc1ccccn1)c1ccc(Cl)cc1,geom_drugs,True,batch1,-4.418099403381348,0.2799225449562073,4.208819389343262,4.986618518829346,1.7981905937194824,1.1827383041381836,0.8987582325935364,0.7238799929618835,0.3913043439388275,0.0,2.415807008743286,0.0,0.1225052773952484,3.716410160064697,0.4603493809700012,0.1309511065483093,0.7048954367637634,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.125062495470047,-4.418099403381348
CPGGDWIBCBJPIR-UHFFFAOYSA-N,CPGGDWIBCBJPIR,Oc1c(Br)cc(Cl)cc1C=Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch1,-4.911012172698975,0.2414719462394714,0.713415801525116,2.4168179035186768,2.8800363540649414,1.0701361894607544,1.0,1.0,0.6521739363670349,1.0,1.9121094942092896,0.0,0.0,3.968074083328247,0.5505567193031311,0.0,1.0,0.0,0.0,2.0,18.0,3.0,2.0,0.0,0.1896495521068573,-4.911012172698975
CPGPLJIERWMVQS-UHFFFAOYSA-N,CPGPLJIERWMVQS,O=C(Nc1ccc2c(c1)OCCO2)C(=S)NCc1ccccc1,geom_drugs,True,batch1,-4.792727470397949,0.2538168132305145,1.8516792058944704,3.0917446613311768,2.4060842990875244,1.0220788717269895,1.0,0.8932783007621765,0.6086956262588501,0.0,2.19179105758667,0.0,0.0,2.647714376449585,0.0,0.0,0.7723155617713928,0.0,0.0,3.0,16.0,3.0,3.0,0.0,0.1396863013505935,-4.792727470397949
CPGZAZCKLLWLCI-UHFFFAOYSA-N,CPGZAZCKLLWLCI,CN(Cc1ccccc1)C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl,geom_drugs,True,batch1,-5.326701641082764,0.2504332363605499,1.3341420888900757,2.4249982833862305,3.380624294281006,1.1254193782806396,1.0,1.0,0.739130437374115,0.0,2.1597416400909424,0.0,0.0,4.312378883361816,0.0,0.0,0.6195321679115295,0.0,0.0,6.0,22.0,3.0,0.0,0.0,0.2859696447849273,-5.326701641082764
CPJGFGMRWWUAHN-UHFFFAOYSA-N,CPJGFGMRWWUAHN,CCN(CC)c1ccc(NC(=O)CSc2nnc(N)s2)cc1C,geom_drugs,True,batch1,-6.011019229888916,0.2829491794109344,1.2193464040756226,2.424168348312378,3.2748963832855225,1.1224945783615112,1.0,1.0,0.6086956262588501,1.0,1.858537554740905,0.0,0.0944119989871978,2.663327217102051,0.8265143632888794,0.1014607995748519,0.7318370342254639,0.0,0.0,10.0,22.0,3.0,3.0,0.2011666595935821,0.3633863627910614,-6.011019229888916
CPNQLPZARQZJHN-UHFFFAOYSA-N,CPNQLPZARQZJHN,CC(=NCCCNC1CCCCC1)C1=C(O)CC(C)(C)CC1=O,geom_drugs,True,batch1,-5.220473766326904,0.2467090785503387,2.1819872856140137,3.667263984680176,2.2234878540039062,1.186322569847107,1.0,1.0,0.739130437374115,1.0,1.8472381830215447,0.0,0.0146952411159873,5.475893497467041,0.2382262647151947,0.107296235859394,0.878513514995575,0.0,0.0,8.0,28.0,4.0,3.0,0.0281666666269302,0.159246414899826,-5.220473766326904
CPROFIVPCOQXAJ-UHFFFAOYSA-N,CPROFIVPCOQXAJ,O=C1COc2ccc(-c3csc(NCC4CCCO4)n3)cc2N1,geom_drugs,True,batch1,-6.0521559715271,0.2344308644533157,0.5699061751365662,1.573642015457153,3.326605319976806,1.0140501260757446,1.0,0.8413913249969482,0.6521739363670349,2.0,1.8763962984085083,0.0,0.0,5.133218765258789,0.5951038599014282,0.0,0.5545983910560608,0.0,0.0,2.0,13.0,4.0,3.0,0.1386666595935821,0.2439276427030563,-6.0521559715271
CPVJPTNMFPEOTM-LDADJPATSA-N,CPVJPTNMFPEOTM,CC(=O)CNc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1,geom_drugs,True,batch1,-4.732926368713379,0.2523004114627838,4.04744291305542,2.949458599090576,0.182941198348999,1.0482580661773682,1.0,0.8973469734191895,0.47826087474823,0.0,2.2617321014404297,0.0,0.0,5.996963024139404,0.2359996289014816,0.0,0.7408767938613892,0.0,0.0,7.0,18.0,2.0,1.0,0.1535000056028366,0.1794902831315994,-4.732926368713379
CPWYFOFHEHWXJS-UHFFFAOYSA-N,CPWYFOFHEHWXJS,CC(C)CC(=O)Nc1ccc(C(=O)CN2CCC(C)CC2)cc1,geom_drugs,True,batch1,-4.920209884643555,0.2509176433086395,1.4231536388397217,3.11522912979126,2.47238826751709,1.1498494148254397,1.0,0.94516521692276,0.6086956262588501,1.0,2.0557918548583984,0.0,0.0237244088202714,5.805800914764404,0.3356328308582306,0.1295483410358429,0.9156962037086488,1.0,0.9101420044898988,7.0,18.0,4.0,2.0,0.0,0.1596025377511978,-4.920209884643555
CPZDOUZIIVENRN-UHFFFAOYSA-N,CPZDOUZIIVENRN,COCCN(C(=S)Nc1c(C)cccc1C)C(C)c1ccco1,geom_drugs,True,batch1,-3.6256182193756095,0.2465541958808899,4.897709369659424,4.979649066925049,1.5073235034942627,1.133562684059143,0.984786093235016,0.8973469734191895,0.4347825944423675,0.0,2.166332721710205,0.0,0.0,5.398324489593506,0.2179533392190933,0.0,0.2851715385913849,0.0,0.0,7.0,18.0,1.0,3.0,0.0,0.1613631099462509,-3.6256182193756095
CQHSIADWOWIOFV-UHFFFAOYSA-N,CQHSIADWOWIOFV,NC(=O)SC/C(=N\S(=O)(=O)c1ccccc1)Nc1ccccc1,geom_drugs,True,batch1,-5.674381732940674,0.2425179779529571,2.6258790493011475,3.819910287857056,2.095254182815552,1.0436989068984983,1.0,0.8454599976539612,0.6086956262588501,1.0,2.080988883972168,0.0,0.0,2.4227755069732666,0.0,0.0,0.645931601524353,0.0,0.0,4.0,15.0,4.0,1.0,0.4624444544315338,0.359220027923584,-5.674381732940674
CQKNDDUHIBUGOT-UHFFFAOYSA-O,CQKNDDUHIBUGOT,[NH3+]CCCCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,geom_drugs,True,batch1,-5.164482116699219,0.2600427269935608,3.3830935955047607,3.931418657302856,3.232632160186768,1.0966308116912842,1.0,0.9014156460762024,0.52173912525177,2.0,1.8505058288574217,0.0,0.0649103447794914,5.071573734283447,0.300723671913147,0.1558203846216201,0.2912218868732452,0.0,0.0,9.0,19.0,3.0,3.0,0.2971666753292084,0.1302832961082458,-5.164482116699219
CRBHSIPIXSOHGB-UHFFFAOYSA-N,CRBHSIPIXSOHGB,O=C(CCc1ccccc1)NC(=S)Nc1cccc(C(=O)O)c1,geom_drugs,True,batch1,-4.347836017608643,0.243023470044136,1.4011598825454712,2.835505247116089,2.657386064529419,1.0343226194381714,1.0,1.0,0.695652186870575,1.0,2.0826711654663086,0.0,0.0,2.2960565090179443,0.0457499288022518,0.0,0.7607996463775635,0.0,0.0,8.0,20.0,3.0,1.0,0.1843000054359436,0.1816234439611435,-4.347836017608643
CRIYKDKJUXDZHU-UHFFFAOYSA-N,CRIYKDKJUXDZHU,Cc1cc(C(=O)NC2CCCN(Cc3ccc(Cl)cc3)C2)no1,geom_drugs,True,batch1,-5.916802883148193,0.2728439569473266,3.817102670669556,2.7332472801208496,0.2509479522705078,1.0747814178466797,1.0,1.0,0.52173912525177,1.0,1.813901424407959,0.0,0.0700196027755737,3.162667751312256,0.238300934433937,0.1400880068540573,0.8650751709938049,0.0,0.0,5.0,20.0,1.0,3.0,0.0,0.2792077660560608,-5.916802883148193
CRMZIAJNEPXBMS-UHFFFAOYSA-N,CRMZIAJNEPXBMS,CN(Cc1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1,geom_drugs,True,batch1,-4.39706563949585,0.2702169716358185,5.247840404510498,6.242526531219482,2.0232484340667725,1.0428386926651,1.0,1.0,0.3913043439388275,0.0,2.3898746967315674,0.0,0.0392354689538478,4.524907112121582,0.0,0.1217017248272895,0.8245137333869934,0.0,0.0,8.0,24.0,1.0,1.0,0.054166667163372,0.1174833253026008,-4.39706563949585
CRRAPHVQWSGGJX-UHFFFAOYSA-O,CRRAPHVQWSGGJX,COc1ccc(CC[NH+](C)CC(O)c2ccccc2)cc1OC,geom_drugs,True,batch1,-6.189596652984619,0.2470149099826812,2.06487250328064,3.284785747528076,2.821073770523072,1.127885341644287,1.0,1.0,0.695652186870575,1.0,1.7095232009887695,0.0,0.0146799385547637,5.504700660705566,0.1882787048816681,0.1107793152332305,0.1143905222415924,0.0,0.0,3.0,25.0,3.0,4.0,0.0,0.1401849687099456,-6.189596652984619
CRUPVPRWOSLDLJ-UHFFFAOYSA-O,CRUPVPRWOSLDLJ,CC[NH+](CC)c1ccc(NC(=O)COC(=O)c2cccs2)cc1,geom_drugs,True,batch1,-4.868597984313965,0.251022607088089,3.0526270866394043,3.6844770908355713,2.500469207763672,1.0915555953979492,1.0,1.0,0.5652173757553101,0.0,2.221705675125122,0.0,0.0002029159950325,7.566867828369141,0.2053509354591369,0.0477303564548492,0.3856565952301025,0.0,0.0,8.0,21.0,3.0,3.0,0.0,0.111830823123455,-4.868597984313965
CRVYHGZIGYYFAB-UHFFFAOYSA-N,CRVYHGZIGYYFAB,O=C(Nc1ccc(N2CCOCC2)cc1)c1c(F)cccc1Cl,geom_drugs,True,batch1,-5.441226005554199,0.2439650297164917,2.1290998458862305,3.6907663345336914,2.24779748916626,1.0200430154800415,1.0,1.0,0.6521739363670349,1.0,2.06924057006836,0.0,0.0,4.953233242034912,0.2326093018054962,0.0,0.5515735745429993,0.0,0.0,4.0,20.0,4.0,3.0,0.0,0.1546029299497604,-5.441226005554199
CSBIIVPTPGDRIX-UHFFFAOYSA-N,CSBIIVPTPGDRIX,CCOC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N,geom_drugs,True,batch1,-4.630713939666748,0.26030033826828,3.092701196670532,2.396749258041382,2.210796356201172,1.03179931640625,1.0,0.7716982960700989,0.5652173757553101,0.0,2.375581741333008,0.0,0.0158364363014698,2.0278987884521484,0.2608339488506317,0.0446527488529682,0.4294151067733764,0.0,0.0,2.0,15.0,4.0,2.0,0.586555540561676,0.2567284107208252,-4.630713939666748
CSECEVUEOJVQDB-UHFFFAOYSA-N,CSECEVUEOJVQDB,Cc1c(C)c2cc(Cl)c(O)c(CN3CCCC(C)C3)c2oc1=O,geom_drugs,True,batch1,-4.926414966583252,0.2593573629856109,4.020407676696777,3.108048439025879,2.245423078536988,1.086193561553955,1.0,0.9929835200309752,0.5652173757553101,3.0,1.876719832420349,0.0,0.0851354971528053,3.111309766769409,0.4933182895183563,0.0853030756115913,0.5795230269432068,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.2143293619155883,-4.926414966583252
CSJCIXFJSDWFOE-UHFFFAOYSA-O,CSJCIXFJSDWFOE,O=C(C1CCC[NH+](Cc2ccc3c(c2)OCO3)C1)N1CCCC1,geom_drugs,True,batch1,-5.752509117126465,0.3111418187618255,3.3911170959472656,3.2618520259857178,1.1011724472045898,1.0739212036132812,1.0,1.0,0.6086956262588501,0.0,2.1011221408843994,0.0,0.1328494399785995,3.444000244140625,0.5089277625083923,0.1348415613174438,1.0,0.0,0.0,10.0,21.0,3.0,4.0,0.0,0.1607960313558578,-5.752509117126465
CSNJKUTTWAHCGO-UHFFFAOYSA-N,CSNJKUTTWAHCGO,CN1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,geom_drugs,True,batch1,-5.335184097290039,0.2669081389904022,2.023622989654541,1.7453675270080566,2.7182610034942627,1.0918710231781006,1.0,1.0,0.695652186870575,0.0,2.303395271301269,0.0,0.0355182774364948,4.768221378326416,0.2235538810491562,0.1313708573579788,0.3487113118171692,0.0,0.0,4.0,23.0,4.0,2.0,0.0103333331644535,0.147008940577507,-5.335184097290039
CSQHGOGLOXFPGS-UHFFFAOYSA-N,CSQHGOGLOXFPGS,O=C1CCCN2N=C(SCC(=O)Nc3ccc(Br)cc3)SC2=N1,geom_drugs,True,batch1,-5.4590253829956055,0.2418531477451324,2.862925291061402,4.360490798950195,2.581378221511841,1.0589821338653564,1.0,0.6979365348815918,0.5652173757553101,1.0,1.897559404373169,0.0,0.0,2.51633095741272,0.5079584717750549,0.0,0.7845230102539062,0.0,0.0,5.0,14.0,4.0,0.0,0.1570000052452087,0.1318181008100509,-5.4590253829956055
CSUSGCVWHUAESF-UHFFFAOYSA-N,CSUSGCVWHUAESF,N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1C1C=CCCC1,geom_drugs,True,batch1,-5.046206474304199,0.2084243595600128,5.256072521209717,4.820226669311523,0.3909145891666412,1.0160000324249268,0.8566001057624817,0.6201061010360718,0.4347825944423675,1.0,1.8390758037567136,0.0,0.0,5.433874607086182,0.4457472860813141,0.0,0.6622152328491211,0.0,0.0,3.0,11.0,2.0,0.0,0.1847999989986419,0.1654393821954727,-5.046206474304199
CSWLFIJPJFGIRD-UHFFFAOYSA-N,CSWLFIJPJFGIRD,Cc1ccc(C)c(NC(=S)N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch1,-5.843922138214111,0.240776389837265,3.3064866065979004,4.060918807983398,1.4634805917739868,1.0998135805130005,1.0,1.0,0.6086956262588501,1.0,1.931132197380066,0.0,0.0,4.864499568939209,0.2736915647983551,0.0,0.6223776936531067,0.0,0.0,8.0,22.0,4.0,3.0,0.0,0.0931384935975074,-5.843922138214111
CSYBDDFLTDVNIO-UHFFFAOYSA-N,CSYBDDFLTDVNIO,O=S(=O)(NCCCN1CCOCC1)c1ccc2ccccc2c1,geom_drugs,True,batch1,-5.60740327835083,0.2671525478363037,0.5065398216247559,1.950341820716858,3.273991823196411,1.0822079181671145,1.0,0.9711086750030518,0.6521739363670349,0.0,2.2784152030944824,0.0,0.035583272576332,4.811851978302002,0.1546648144721985,0.1362565457820892,0.829398512840271,0.0,0.0,4.0,19.0,4.0,1.0,0.0,0.1336594671010971,-5.60740327835083
CSYZIXIRNFIWDE-UHFFFAOYSA-N,CSYZIXIRNFIWDE,CCCc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,geom_drugs,True,batch1,-5.693527221679688,0.2286475002765655,4.7898359298706055,5.655591011047363,2.6821129322052,1.1290035247802734,0.992996633052826,0.8235852122306824,0.4347825944423675,2.0,1.9296475648880005,0.0,0.0,5.294718265533447,0.1221958100795745,0.0,0.6743134260177612,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.2676015198230743,-5.693527221679688
CTDAMYBGFYWPMQ-UHFFFAOYSA-O,CTDAMYBGFYWPMQ,O=C(Cc1ccccc1)N1CC[NH+](Cc2cccc(Cl)c2)CC1,geom_drugs,True,batch1,-6.1336541175842285,0.3132087886333465,2.268513441085815,3.020235061645508,2.109383344650269,1.1023942232131958,1.0,1.0,0.695652186870575,0.0,2.2365849018096924,0.0,0.1388350278139114,3.236020088195801,0.6719327569007874,0.1388800591230392,1.0,0.0,0.0,8.0,27.0,3.0,1.0,0.0,0.1425415426492691,-6.1336541175842285
CTJBFHNDPIQRLQ-CGOBSMCZSA-N,CTJBFHNDPIQRLQ,CN(/N=C/c1ccc(O)cc1O)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch1,-6.658552646636963,0.2518168985843658,0.4359895884990692,1.9710081815719604,3.4255170822143555,0.958795726299286,1.0,1.0,0.695652186870575,1.0,1.7950541973114014,0.0,0.0008264005882665,5.971712112426758,0.1838211417198181,0.0112804183736443,0.5695747137069702,0.0,0.0,6.0,18.0,4.0,1.0,0.1193333342671394,0.2105992138385772,-6.658552646636963
CTKUFPDTRNVLJM-UHFFFAOYSA-O,CTKUFPDTRNVLJM,Cc1cc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)s1,geom_drugs,True,batch1,-4.837657451629639,0.2608447670936584,1.898403763771057,2.988440752029419,2.6039326190948486,1.130207896232605,1.0,1.0,0.695652186870575,0.0,2.286695718765259,0.0,0.0232389997690916,5.307984352111816,0.0,0.1411578506231308,0.3626876771450043,0.0,0.0,10.0,23.0,4.0,1.0,0.0,0.2690417766571045,-4.837657451629639
CTMJIQLLEOPCDP-UHFFFAOYSA-N,CTMJIQLLEOPCDP,O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccco1,geom_drugs,True,batch1,-6.050049781799316,0.259268969297409,3.1959869861602783,3.800598382949829,1.9673759937286377,0.9717849493026732,1.0,1.0,0.6521739363670349,0.0,2.2413809299468994,0.0,0.0,2.9289677143096924,0.0,0.0,0.5527191162109375,0.0,0.0,8.0,21.0,5.0,3.0,0.3942708373069763,0.1940584331750869,-6.050049781799316
CTQFAGNULPMKDP-UHFFFAOYSA-N,CTQFAGNULPMKDP,COc1ccc(OC)c(NC(=O)CCN2CC(C)OC(C)C2)c1,geom_drugs,True,batch1,-4.889003753662109,0.3078035116195678,0.8761405348777771,0.9623618721961976,2.8107988834381104,1.1128315925598145,1.0,1.0,0.695652186870575,0.0,2.3504421710968018,0.0,0.1271650493144989,3.072894096374512,0.922219455242157,0.1276796907186508,0.2311770319938659,1.0,0.536210298538208,9.0,24.0,4.0,4.0,0.0003333333297632,0.2803714871406555,-4.889003753662109
CUCQKUSJTKXSDZ-UHFFFAOYSA-N,CUCQKUSJTKXSDZ,COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCCC2)cc1,geom_drugs,True,batch1,-5.278008460998535,0.2414474338293075,2.2420461177825928,1.2438385486602783,2.1962785720825195,1.070939064025879,1.0,1.0,0.6521739363670349,1.0,1.967217803001404,0.0,0.0,2.963008403778076,0.7294203639030457,0.0,0.3001139163970947,1.0,0.9888715744018556,8.0,21.0,3.0,2.0,0.0,0.147175520658493,-5.278008460998535
CUSGYJURRXJIQX-UHFFFAOYSA-N,CUSGYJURRXJIQX,CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1,geom_drugs,True,batch1,-5.135158538818359,0.2598930597305298,4.075638294219971,4.675131320953369,3.104318857192993,1.0992687940597534,1.0,0.927359104156494,0.5652173757553101,0.0,2.242286443710327,0.0,0.020238297060132,2.483940601348877,0.0,0.0460123196244239,0.2568115592002868,0.0,0.0,5.0,21.0,4.0,2.0,0.020888889208436,0.2183655500411987,-5.135158538818359
CVHGCWVMTZWGAY-UHFFFAOYSA-N,CVHGCWVMTZWGAY,c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1,geom_drugs,True,batch1,-5.229204654693604,0.2672075629234314,1.0425359010696411,2.371830940246582,2.575584650039673,1.108903169631958,1.0,1.0,0.5652173757553101,1.0,1.955811619758606,0.0,0.0590539462864398,4.900400638580322,0.3723469376564026,0.1216675266623497,0.6195406317710876,0.0,0.0,5.0,24.0,1.0,2.0,0.0,0.1232427284121513,-5.229204654693604
CVNUMLMIVJNQST-UHFFFAOYSA-N,CVNUMLMIVJNQST,COc1ccc(CCNC(C)CCc2ccc(OC)cc2)cc1,geom_drugs,True,batch1,-5.440820217132568,0.2330579906702041,3.519983530044556,4.167165279388428,1.535070776939392,1.1466953754425049,1.0,0.949233889579773,0.4347825944423675,2.0,1.937616229057312,0.0,0.006215610075742,6.269949436187744,0.0,0.1311522275209427,0.933609127998352,0.0,0.0,8.0,20.0,1.0,2.0,0.0,0.1913431584835052,-5.440820217132568
CVWIZYDBBSYGBZ-UHFFFAOYSA-N,CVWIZYDBBSYGBZ,CCN1CCN(C(=O)NC(c2ccc(C)c(F)c2)C(Cl)Cl)CC1,geom_drugs,True,batch1,-5.183992385864258,0.2668110430240631,2.6767466068267822,4.024925708770752,2.21850848197937,1.132473111152649,1.0,1.0,0.6086956262588501,0.0,2.1867737770080566,0.0,0.0365422181785106,2.738194704055786,0.0,0.077086754143238,0.8878098726272583,0.0,0.0,9.0,23.0,4.0,3.0,0.0,0.1036973148584365,-5.183992385864258
CVZFFZHFVQCDHQ-UHFFFAOYSA-N,CVZFFZHFVQCDHQ,Nc1nc(CN2CCCCCC2)nc(Nc2ccc(F)cc2)n1,geom_drugs,True,batch1,-5.823671340942383,0.2559123635292053,2.8484549522399902,3.4565200805664062,1.5142792463302612,1.0387096405029297,1.0,1.0,0.6521739363670349,2.0,1.8100346326828003,0.0,0.0514124035835266,2.216481685638428,0.0,0.1309549957513809,0.1255726665258407,0.0,0.0,7.0,24.0,5.0,3.0,0.277222216129303,0.1320303529500961,-5.823671340942383
CWBXKEJDCLRRRL-UHFFFAOYSA-N,CWBXKEJDCLRRRL,COc1ccc2oc(C(=O)NN3C(C)CCCC3C)c(C)c2c1,geom_drugs,True,batch1,-5.414149284362793,0.247722327709198,4.020345211029053,4.451726913452148,1.9167158603668213,1.08332622051239,1.0,1.0,0.5652173757553101,1.0,1.8520318269729608,0.0,0.0146872643381357,5.331077098846436,0.3204364776611328,0.0457116514444351,0.5817182660102844,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.1432349383831024,-5.414149284362793
CWDDEMWBUZJHNM-UHFFFAOYSA-N,CWDDEMWBUZJHNM,COC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(=O)[nH]1,geom_drugs,True,batch1,-5.382752418518066,0.2565818727016449,3.604016304016113,4.663759231567383,3.088155508041382,0.9920859932899476,1.0,0.520400881767273,0.5652173757553101,0.0,2.1591155529022217,0.0,3.2994168577715755e-05,8.299779891967773,0.0,0.043976716697216,0.5927746891975403,0.0,0.0,2.0,9.0,6.0,2.0,0.8396250009536743,0.1667707860469818,-5.382752418518066
CWEHNGYOJBQWCR-UHFFFAOYSA-N,CWEHNGYOJBQWCR,Cc1ccc(S(=O)(=O)NC2=NCN(C3CCCCC3)CN2)cc1,geom_drugs,True,batch1,-5.794015884399414,0.2408231198787689,2.060758113861084,3.207129001617432,2.602221727371216,1.0971755981445312,1.0,0.8454599976539612,0.6521739363670349,1.0,2.035853147506714,0.0,0.0,1.754313826560974,0.3803021013736725,0.0,1.0,0.0,0.0,4.0,16.0,5.0,1.0,0.1916666626930236,0.1960975676774978,-5.794015884399414
CWLJSHKCQKBYCI-UHFFFAOYSA-O,CWLJSHKCQKBYCI,COc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCC#N,geom_drugs,True,batch1,-5.602163791656494,0.2571215629577636,3.971951961517334,4.802002906799316,2.7951669692993164,1.1742222309112549,1.0,1.0,0.47826087474823,1.0,1.971006989479065,0.0,0.0377557799220085,4.549887657165527,0.2893781960010528,0.1190846860408783,0.7513440847396851,0.0,0.0,7.0,27.0,1.0,2.0,0.0,0.1375558823347091,-5.602163791656494
CWMIMOPIOOXSEA-UHFFFAOYSA-N,CWMIMOPIOOXSEA,CN1C2=CC=CC=CC2=[N+](C)C12C=CC(=[N+]([O-])[O-])C=C2[N+](=O)[O-],geom_drugs,True,batch1,-4.198989391326904,0.2337337434291839,5.219616413116455,4.229406833648682,1.025995135307312,0.9671684503555298,0.8687461018562317,0.7457547783851624,0.4347825944423675,0.0,2.191354751586914,0.0,0.0145517038181424,5.036731719970703,0.6467563509941101,0.0338217429816722,0.1590275019407272,0.0,0.0,4.0,13.0,2.0,0.0,0.1605000048875808,0.1864405125379562,-4.198989391326904
CWMRQDLPSIRWDH-UHFFFAOYSA-N,CWMRQDLPSIRWDH,CCOC(=O)c1cnc(SCC(=O)NCc2cccs2)nc1N,geom_drugs,True,batch1,-5.46942138671875,0.2455169558525085,0.7222528457641602,1.967477798461914,3.0076282024383545,1.0563440322875977,1.0,0.7676295638084412,0.6521739363670349,1.0,1.876347780227661,0.0,0.0079148160293698,5.87718391418457,0.1152056977152824,0.0474921837449073,0.400244802236557,1.0,0.2434859275817871,8.0,13.0,5.0,2.0,0.561904788017273,0.1489279419183731,-5.46942138671875
CWNFJWOWSFHTRP-ZRDIBKRKSA-N,CWNFJWOWSFHTRP,O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Nc1ccc(F)cc1)n1cncn1,geom_drugs,True,batch1,-4.41855001449585,0.2082991302013397,4.7469024658203125,4.572052001953125,0.4863340556621551,0.985749125480652,0.8197116851806641,0.6707769632339478,0.4347825944423675,1.0,1.97482430934906,0.0,0.0134310377761721,5.539417743682861,0.5160753726959229,0.052761785686016,0.722663402557373,0.0,0.0,4.0,11.0,2.0,1.0,0.12323809415102,0.2004363536834716,-4.41855001449585
CWNVHLCRPKLFMZ-UHFFFAOYSA-N,CWNVHLCRPKLFMZ,CN(C(=O)COC(=O)c1ccc(Cl)cc1N)C1CCS(=O)(=O)C1,geom_drugs,True,batch1,-5.971965789794922,0.2524004578590393,0.5439409017562866,1.4468460083007812,3.233157157897949,1.0547096729278564,1.0,1.0,0.782608687877655,1.0,1.946727991104126,0.0,0.0230653043836355,3.209084987640381,0.0,0.0461315587162971,0.6579645276069641,0.0,0.0,10.0,23.0,5.0,3.0,0.5567857027053833,0.200716882944107,-5.971965789794922
CWQPEFIWHAYHFJ-UHFFFAOYSA-N,CWQPEFIWHAYHFJ,NNC(=O)CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch1,-3.0106899738311768,0.1942335665225982,4.696746349334717,3.995577335357666,0.0343357175588607,1.055225849151611,0.768933892250061,0.4507078230381012,0.3478260934352875,0.0,2.3903377056121826,0.0,0.0,5.604596614837647,0.4159940183162689,0.0,0.7492044568061829,0.0,0.0,7.0,10.0,4.0,1.0,0.4346666634082794,0.1855103373527526,-3.0106899738311768
CWQSIIVKNQRNQA-UHFFFAOYSA-N,CWQSIIVKNQRNQA,CCc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1,geom_drugs,True,batch1,-6.065984725952148,0.2568219900131225,3.1170225143432617,4.33509635925293,2.933045148849488,1.0788530111312866,1.0,1.0,0.6521739363670349,0.0,2.246337890625,0.0,0.0124382684007287,4.709335803985596,0.2201705574989318,0.0439674034714698,0.5239623188972473,0.0,0.0,3.0,24.0,4.0,2.0,0.0,0.1675054430961609,-6.065984725952148
CWSIRDWGYWYIEI-XYOKQWHBSA-N,CWSIRDWGYWYIEI,C/C(=C\C(=O)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch1,-5.54547119140625,0.2462426871061325,2.6720974445343018,2.2586557865142822,1.2110580205917358,0.9949820637702942,1.0,1.0,0.6086956262588501,1.0,1.9827141761779783,0.0,0.0,8.684537887573242,0.5679969787597656,0.0,0.4119010865688324,1.0,0.4766922295093536,4.0,22.0,2.0,1.0,0.0,0.1791531294584274,-5.54547119140625
CWSJKSXIQBCUPS-UHFFFAOYSA-O,CWSJKSXIQBCUPS,C=CCc1cc(C)ccc1OCCOCCN1CC[NH+](C)CC1,geom_drugs,True,batch1,-4.224174976348877,0.2615616619586944,1.2520041465759275,2.3756024837493896,3.3973159790039062,1.1870107650756836,1.0,1.0,0.739130437374115,0.0,2.291059255599976,0.0,0.0254825726151466,5.025558471679688,0.0,0.1172499507665634,0.998099684715271,0.0,0.0,16.0,30.0,3.0,2.0,0.0,0.1246687024831771,-4.224174976348877
CWTWQRUUBOIIFY-CXUHLZMHSA-N,CWTWQRUUBOIIFY,CCN(CC)c1ccc(/C=N/NC(=O)Nc2nonc2N)cc1,geom_drugs,True,batch1,-5.145638942718506,0.2459480911493301,2.005204200744629,2.547722339630127,3.356393814086914,1.0283297300338743,1.0,0.8973469734191895,0.5652173757553101,1.0,1.99599838256836,0.0,0.0056812078692018,5.517096996307373,0.2002908289432525,0.043490644544363,0.6864563822746277,0.0,0.0,5.0,17.0,4.0,1.0,0.4568148255348205,0.5785993933677673,-5.145638942718506
CWXKRAPHZOEHOB-UHFFFAOYSA-O,CWXKRAPHZOEHOB,O=C(CN1CC[NH+](Cc2ccccc2)CC1)N1CCCCCC1,geom_drugs,True,batch1,-5.06998348236084,0.2557825744152069,2.2099149227142334,3.095299005508423,3.223979949951172,1.158222198486328,1.0,1.0,0.695652186870575,0.0,2.2046751976013184,0.0,0.0124131720513105,5.837574005126953,0.0,0.1413310021162033,0.3600109219551086,0.0,0.0,13.0,33.0,4.0,1.0,0.0,0.0875108912587165,-5.06998348236084
CWYORXVHNXIELJ-UHFFFAOYSA-N,CWYORXVHNXIELJ,CC1Cn2c(nc(=O)c3c2NCN(CCc2ccccc2)C3)S1,geom_drugs,True,batch1,-6.06734037399292,0.2689740657806396,4.179141521453857,4.995759010314941,2.3710410594940186,1.054308295249939,1.0,0.949233889579773,0.47826087474823,1.0,1.9365853071212769,0.0,0.0598589666187763,4.246979713439941,0.0,0.1574613600969314,0.5966699123382568,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.1575310677289962,-6.06734037399292
CWZUVUKGDZRECM-UHFFFAOYSA-N,CWZUVUKGDZRECM,Cc1occc1-c1nnc(SCC(=O)NC(=O)NC(C)C)n1N,geom_drugs,True,batch1,-5.699418067932129,0.2491384744644165,0.9992263913154602,2.552025556564331,3.072038173675537,1.0508674383163452,1.0,0.6938678622245789,0.739130437374115,2.0,2.0197885036468506,0.0,0.0376776047050952,2.4582908153533936,0.5867243409156799,0.0432327799499034,0.536873459815979,0.0,0.0,4.0,12.0,8.0,2.0,1.0,0.1861425340175628,-5.699418067932129
CXCIXCZATNMCQF-LZYBPNLTSA-O,CXCIXCZATNMCQF,CCOc1cc(/C=N/Nc2nnc(C)n2[NH3+])ccc1OC(C)=O,geom_drugs,True,batch1,-5.683862209320068,0.2345859855413437,0.6487058401107788,1.1083263158798218,3.022082567214966,1.0258351564407349,1.0,0.6938678622245789,0.5652173757553101,3.0,1.7561686038970947,0.0,0.0245110765099525,4.706535339355469,0.6979662179946899,0.0432301089167594,0.6591848731040955,0.0,0.0,4.0,12.0,5.0,3.0,0.5395370125770569,0.1818006634712219,-5.683862209320068
CXJZFJNVSZSPIZ-UHFFFAOYSA-N,CXJZFJNVSZSPIZ,COC(=O)c1cc(N=Nc2sc(N)nc2C)cc(C(=O)OC)c1,geom_drugs,True,batch1,-4.557379722595215,0.2458328455686569,3.7945051193237305,4.484093189239502,1.900240778923035,1.0033835172653198,1.0,0.6201061010360718,0.52173912525177,1.0,1.775684833526611,0.0,0.0010103101376444,6.75680685043335,0.283069759607315,0.0477568842470645,0.262565940618515,0.0,0.0,4.0,10.0,4.0,1.0,0.468583345413208,0.1515374630689621,-4.557379722595215
CXMUDBPDQPALSK-UHFFFAOYSA-N,CXMUDBPDQPALSK,CCOc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,geom_drugs,True,batch1,-5.155459403991699,0.241631805896759,4.097960948944092,4.219658374786377,1.439570426940918,1.0651756525039673,1.0,0.8973469734191895,0.52173912525177,1.0,2.0343363285064697,0.0,0.0,4.763647079467773,0.2436291426420211,0.0,0.5803045630455017,0.0,0.0,9.0,18.0,3.0,3.0,0.0,0.1621188223361969,-5.155459403991699
CXRINPODNWAEBE-UHFFFAOYSA-N,CXRINPODNWAEBE,CC(CNc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br,geom_drugs,True,batch1,-5.0688300132751465,0.2521400451660156,3.5985751152038574,4.378639221191406,3.06612515449524,1.0518709421157837,1.0,0.7716982960700989,0.52173912525177,0.0,2.1130337715148926,0.0,0.0,1.0342484712600708,0.8091838359832764,0.0,1.0,0.0,0.0,6.0,15.0,4.0,1.0,0.2696666717529297,0.1656683087348938,-5.0688300132751465
CXTKSNBYPRYPNI-UHFFFAOYSA-N,CXTKSNBYPRYPNI,Cc1cc2c(c(=O)o1)C(CCC1CCCCC1)C(C#N)=C(N)O2,geom_drugs,True,batch1,-5.234652519226074,0.2417472451925277,4.372948169708252,5.066950798034668,1.6935696601867676,1.064200758934021,1.0,1.0,0.4347825944423675,1.0,1.8259146213531487,0.0,0.000182769857929,7.6208815574646,0.0148992510512471,0.0484081283211708,0.6147060394287109,0.0,0.0,7.0,24.0,0.0,1.0,0.0,0.1473372429609298,-5.234652519226074
CXUMIBXWRDNFEW-UHFFFAOYSA-N,CXUMIBXWRDNFEW,O=C1CC(N(O)c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1,geom_drugs,True,batch1,-6.227206707000732,0.2550472915172577,3.131233692169189,4.133368015289307,2.350794792175293,1.0069104433059692,1.0,0.94516521692276,0.6086956262588501,0.0,2.26809024810791,0.0,0.0,3.7085795402526855,0.3828703463077545,0.0,0.8235368728637695,0.0,0.0,4.0,18.0,4.0,0.0,0.0113333333283662,0.259771317243576,-6.227206707000732
CYJDHOYFLBYDMV-UHFFFAOYSA-N,CYJDHOYFLBYDMV,O=CN1CCCN(Cc2nc(Cc3ccccc3F)no2)CC1,geom_drugs,True,batch1,-5.914477825164795,0.3104884922504425,1.1729813814163208,2.7563681602478027,2.690837860107422,1.0256344079971311,1.0,1.0,0.739130437374115,0.0,2.244352340698242,0.0,0.1264865398406982,2.985657930374145,0.6786720752716064,0.1279477030038833,1.0,0.0,0.0,6.0,22.0,4.0,3.0,0.0274444445967674,0.1316754519939422,-5.914477825164795
CYLVKGNEUGZSPN-UHFFFAOYSA-O,CYLVKGNEUGZSPN,O=C(C[NH+]1CCCC1)N1c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch1,-4.32180643081665,0.2759232521057129,3.907423973083496,4.232722282409668,1.381629228591919,1.0678995847702026,1.0,0.8495286703109741,0.47826087474823,0.0,2.282691478729248,0.0,0.0541801564395427,2.147665739059448,0.0,0.1429241150617599,1.0,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1228438317775726,-4.32180643081665
CYMAARCRCPKYQK-UHFFFAOYSA-O,CYMAARCRCPKYQK,O=S(=O)(c1ccc(C2=CSC3=NCCN23)cc1)[NH+]1CCOCC1,geom_drugs,True,batch1,-5.869348049163818,0.2527427673339844,2.480353355407715,1.8442121744155884,2.7708005905151367,1.0476272106170654,1.0,1.0,0.6521739363670349,0.0,2.2048280239105225,0.0,0.0009184126392938,7.599267482757568,0.6687400937080383,0.1159640178084373,0.1610511839389801,0.0,0.0,8.0,22.0,4.0,1.0,0.0378888882696628,0.2303496748208999,-5.869348049163818
CYWZMQMHIWAUMP-UHFFFAOYSA-N,CYWZMQMHIWAUMP,CN(C)CC(C)(C)CNS(=O)(=O)CC12CCC(CC1=O)C2(C)C,geom_drugs,True,batch1,-5.778127670288086,0.2729228734970093,2.5072293281555176,3.0434865951538086,1.6426056623458862,1.2041003704071045,1.0,1.0,0.695652186870575,1.0,2.09234881401062,0.0,0.073028340935707,4.34428071975708,0.7034449577331543,0.1013107076287269,1.0,0.0,0.0,18.0,26.0,4.0,1.0,0.0864000022411346,0.1699471622705459,-5.778127670288086
CYYQCICIVGWIRA-UHFFFAOYSA-O,CYYQCICIVGWIRA,CC1CC(C)C[NH+](CC(O)COCCOc2ccc(Br)cc2)C1,geom_drugs,True,batch1,-4.776725769042969,0.2749628722667694,4.603426933288574,5.48390007019043,2.572972059249878,1.1995412111282349,1.0,1.0,0.3913043439388275,0.0,2.151081323623657,0.0,0.0553221516311168,3.555408000946045,0.0,0.1141940578818321,0.8208350539207458,0.0,0.0,8.0,24.0,1.0,2.0,0.0,0.2354892790317535,-4.776725769042969
CYZISEJABYDXCH-UHFFFAOYSA-N,CYZISEJABYDXCH,CCN1CCN(c2c(C=O)c(Cl)nc3ccc(OC)cc23)CC1,geom_drugs,True,batch1,-3.9277775287628174,0.2912923395633697,5.746974945068359,5.888545036315918,0.6421442627906799,1.06801438331604,0.9287703633308412,0.7798356413841248,0.3478260934352875,0.0,2.3286402225494385,0.0,0.1279138624668121,2.7850844860076904,0.6665973663330078,0.1335392892360687,1.0,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.2377066016197204,-3.9277775287628174
CZEFEAKKSQZUSJ-UHFFFAOYSA-N,CZEFEAKKSQZUSJ,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,geom_drugs,True,batch1,-5.60685920715332,0.2793550193309784,4.467278480529785,4.114926815032959,1.167386174201965,1.020960569381714,1.0,0.8535974025726318,0.47826087474823,1.0,1.740302562713623,0.0,0.0787942260503768,2.996267795562744,0.570438802242279,0.0796161070466041,0.6457297801971436,0.0,0.0,5.0,20.0,4.0,3.0,0.020888889208436,0.1369221210479736,-5.60685920715332
CZEKQECKTGRWKB-UHFFFAOYSA-N,CZEKQECKTGRWKB,N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc2c(c1)OCO2,geom_drugs,True,batch1,-5.004721641540527,0.2487035393714904,4.30748462677002,5.02886438369751,2.019498586654663,0.9331325888633728,0.9668861031532288,0.7676295638084412,0.52173912525177,1.0,1.9968751668930047,0.0,0.0,1.4690860509872437,0.7979324460029602,0.0,1.0,0.0,0.0,3.0,13.0,3.0,3.0,0.3144166767597198,0.1510116755962371,-5.004721641540527
CZRWBCTYEUGMBD-UHFFFAOYSA-N,CZRWBCTYEUGMBD,CCCCN(CC)CCCNC(=O)c1csc2c1CCCCC2,geom_drugs,True,batch1,-4.501459121704102,0.2603428065776825,4.924558639526367,6.18590784072876,2.0294201374053955,1.2247169017791748,1.0,1.0,0.3913043439388275,1.0,1.8176615238189693,0.0,0.0451301299035549,4.115378379821777,0.0,0.1112941354513168,0.525172233581543,0.0,0.0,6.0,26.0,1.0,0.0,0.0,0.1473142057657241,-4.501459121704102
CZSQFHSPHWYEQQ-UHFFFAOYSA-N,CZSQFHSPHWYEQQ,Cc1cc(OC(F)F)ccc1NC(=S)Nc1cc(Cl)ccc1C,geom_drugs,True,batch1,-5.361949443817139,0.2544723451137543,1.1934293508529663,2.695721387863159,3.0625,1.050580620765686,1.0,0.94516521692276,0.6086956262588501,0.0,2.172605276107788,0.0,0.0050582359544932,3.8044991493225098,0.756058931350708,0.0055420948192477,0.8345575928688049,0.0,0.0,7.0,18.0,3.0,2.0,0.0,0.1926557719707489,-5.361949443817139
CZWGFFHPJWEFQP-UHFFFAOYSA-N,CZWGFFHPJWEFQP,Cc1ccc(CN2CCN(Cc3cnc(C)s3)CC2CCO)o1,geom_drugs,True,batch1,-5.778800010681152,0.2704107761383056,3.1146023273468018,4.196099758148193,2.240649700164795,1.1316989660263062,1.0,1.0,0.5652173757553101,1.0,1.833169221878052,0.0,0.0667487904429435,4.825601100921631,0.4147291481494903,0.129228338599205,1.0,0.0,0.0,5.0,22.0,3.0,0.0,0.0,0.1551214456558227,-5.778800010681152
CZXDVLDIYPLPAX-UHFFFAOYSA-N,CZXDVLDIYPLPAX,CCN1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1,geom_drugs,True,batch1,-5.930340766906738,0.2716926634311676,0.4951187074184418,1.764061689376831,3.3479137420654297,1.0503225326538086,1.0,0.9970521926879884,0.5652173757553101,0.0,2.1546645164489746,0.0,0.0433003194630146,5.294457912445068,0.5749475359916687,0.1296513080596923,0.2466144859790802,0.0,0.0,5.0,20.0,3.0,2.0,0.0113333333283662,0.1979305297136306,-5.930340766906738
CZYNDGAOEOBFSN-UHFFFAOYSA-N,CZYNDGAOEOBFSN,CCOC(=O)N1CCN(CC(O)c2c[nH]c3ccccc23)CC1,geom_drugs,True,batch1,-5.652252674102783,0.2470471858978271,2.3272159099578857,3.460179090499878,2.21695613861084,1.06933331489563,1.0,1.0,0.695652186870575,1.0,2.038470506668091,0.0,0.0123341279104352,0.9370838403701782,0.8596633672714233,0.0443701706826686,1.0,0.0,0.0,8.0,27.0,5.0,3.0,0.1222222223877906,0.1427143216133117,-5.652252674102783
DAAJCNQYAGUEBJ-UHFFFAOYSA-N,DAAJCNQYAGUEBJ,O=C(NC(=S)NC(CO)Cc1ccccc1)c1ccc(F)cc1,geom_drugs,True,batch1,-5.513625621795654,0.2324036061763763,4.578663349151611,5.112363815307617,3.183699607849121,1.046050190925598,1.0,0.9232904314994812,0.52173912525177,2.0,1.8978149890899656,0.0,0.0,7.915888786315918,0.1088229268789291,0.0,0.5608835816383362,0.0,0.0,5.0,19.0,2.0,1.0,0.0113333333283662,0.126937597990036,-5.513625621795654
DAAZAPCUEHVOIL-SFQUDFHCSA-N,DAAZAPCUEHVOIL,O=S1(=O)N=C(N(CCO)/N=C/c2ccccc2)c2ccccc21,geom_drugs,True,batch1,-5.758878707885742,0.2119057774543762,4.554365158081055,4.246274471282959,0.9165836572647096,1.0106092691421509,0.8687461018562317,0.7457547783851624,0.4347825944423675,1.0,1.7571393251419067,0.0,0.0,5.675053596496582,0.7002798318862915,0.0,0.8427942991256714,0.0,0.0,3.0,14.0,2.0,0.0,0.1240555569529533,0.1376953572034835,-5.758878707885742
DAEOUNAOCCGKMP-UHFFFAOYSA-N,DAEOUNAOCCGKMP,OC(CN1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,geom_drugs,True,batch1,-6.531335830688477,0.2413978278636932,1.499398946762085,3.0860307216644287,2.435706853866577,1.072602152824402,1.0,1.0,0.695652186870575,1.0,1.783016324043274,0.0,0.0,5.595939159393311,0.0,0.0,0.6338391304016113,0.0,0.0,3.0,29.0,2.0,1.0,0.0,0.1411422491073608,-6.531335830688477
DAKBFZWKWLSTOO-UHFFFAOYSA-N,DAKBFZWKWLSTOO,O=C1C(Cl)=C(NCC2CCCO2)C(=O)N1c1cccc(Cl)c1Cl,geom_drugs,True,batch1,-6.53192949295044,0.2423737049102783,0.9636502265930176,2.6130588054656982,2.849858522415161,1.0466810464859009,1.0,1.0,0.782608687877655,1.0,2.0589585304260254,0.0,0.0,2.796481370925904,0.0,0.0,0.1009561419486999,0.0,0.0,5.0,15.0,5.0,1.0,0.0,0.1243167743086814,-6.53192949295044
DASGTFCPPGRYTR-UHFFFAOYSA-N,DASGTFCPPGRYTR,Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1,geom_drugs,True,batch1,-5.799086093902588,0.2943050265312195,0.6942436695098877,1.5713523626327517,3.216629266738892,1.1403011083602903,1.0,0.9232904314994812,0.6521739363670349,1.0,2.048544645309448,0.0,0.1200010403990745,4.039845943450928,0.4311552941799164,0.1431417912244796,1.0,0.0,0.0,9.0,19.0,5.0,2.0,0.1080000028014183,0.1943789422512054,-5.799086093902588
DATSZDNCFORZEM-UHFFFAOYSA-N,DATSZDNCFORZEM,CC(C)(C)C(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch1,-4.505605220794678,0.160888984799385,5.55374002456665,5.888421058654785,0.6409139037132263,1.0942221879959106,0.6694557666778564,0.6079601049423218,0.3478260934352875,2.0,1.688381552696228,0.0,0.0281035155057907,5.273402690887451,0.0,0.1646450161933899,0.881995677947998,0.0,0.0,1.0,10.0,1.0,0.0,0.0,0.472103089094162,-4.505605220794678
DBGOOXXHYOZWGV-UHFFFAOYSA-N,DBGOOXXHYOZWGV,Oc1c(Cl)cc(Cl)cc1CN1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.193206310272217,0.2994860112667084,4.523158073425293,2.85701060295105,0.3073824644088745,1.104544758796692,1.0,1.0,0.52173912525177,1.0,1.7641525268554688,0.0,0.1306387484073639,3.5042357444763184,0.94728821516037,0.1336969584226608,1.0,1.0,0.9451829791069032,13.0,22.0,2.0,2.0,0.0,0.1503732055425644,-5.193206310272217
DBHOSRFNDMWFBP-UHFFFAOYSA-N,DBHOSRFNDMWFBP,O=[N+]([O-])c1ccc(S(=O)(=O)NNc2ncccc2[N+](=O)[O-])cc1,geom_drugs,True,batch1,-4.712514400482178,0.2468377649784088,3.6820144653320312,4.83988618850708,2.3051774501800537,0.9310967922210692,0.9179418683052064,0.4466391503810882,0.52173912525177,1.0,1.739350438117981,0.0,0.0218938533216714,2.3314297199249268,0.0,0.052876379340887,0.3082685470581054,0.0,0.0,4.0,7.0,6.0,0.0,0.8851818442344666,0.2177204042673111,-4.712514400482178
DBNIPCZLXYAFGW-UHFFFAOYSA-N,DBNIPCZLXYAFGW,Nc1cc(=O)[nH]c(SCC(=O)NC2CCCc3ccccc32)n1,geom_drugs,True,batch1,-5.818321228027344,0.252918004989624,3.240476608276367,4.240014553070068,1.7846977710723877,1.036157727241516,1.0,0.6201061010360718,0.6086956262588501,0.0,2.101793050765991,0.0,0.0,2.049241542816162,0.2104136794805526,0.0,0.685829758644104,0.0,0.0,5.0,11.0,6.0,2.0,0.6811666488647461,0.1770172715187072,-5.818321228027344
DBRGNVOQBGHSPP-UHFFFAOYSA-O,DBRGNVOQBGHSPP,COc1ccc(CNC(=O)C(C)[NH2+]Cc2ccccc2Cl)cc1,geom_drugs,True,batch1,-5.378837585449219,0.2305988371372223,4.052831649780273,4.8890767097473145,3.167956113815308,1.1113691329956057,1.0,0.8973469734191895,0.52173912525177,2.0,2.0726120471954346,0.0,0.0,5.659271717071533,0.144025906920433,0.0,0.6747118234634399,0.0,0.0,1.0,18.0,3.0,1.0,0.0,0.1062027141451835,-5.378837585449219
DBVSKAIBEKZBKE-UHFFFAOYSA-N,DBVSKAIBEKZBKE,CCCCn1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,geom_drugs,True,batch1,-6.104958534240723,0.2505283951759338,0.1971067935228347,1.636037826538086,3.3165411949157715,1.1168458461761477,1.0,0.8973469734191895,0.695652186870575,0.0,2.129228353500366,0.0,0.0,2.8551831245422363,0.0,0.0,0.7859088778495789,0.0,0.0,8.0,18.0,6.0,1.0,0.3264285624027252,0.17056205868721,-6.104958534240723
DBYCLOFOYRQWNH-UHFFFAOYSA-N,DBYCLOFOYRQWNH,CCOc1ccccc1NC(=O)CN1CCc2ccccc2C1,geom_drugs,True,batch1,-5.32381010055542,0.2596593499183655,3.0554840564727783,4.311236381530762,2.98414945602417,1.06374192237854,1.0,1.0,0.6521739363670349,0.0,2.156304359436035,0.0,0.0177300553768873,5.328855991363525,0.0,0.1101028993725776,0.3036371767520904,0.0,0.0,8.0,24.0,4.0,2.0,0.0,0.1865966022014618,-5.32381010055542
DCEBIZOTKFOQPV-UHFFFAOYSA-N,DCEBIZOTKFOQPV,NC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1,geom_drugs,True,batch1,-5.880142688751221,0.2425179779529571,3.31149697303772,3.328218936920166,0.963433563709259,1.0436989068984983,1.0,0.9711086750030518,0.5652173757553101,1.0,2.092466115951538,0.0,0.0,5.326995849609375,0.6253569722175598,0.0,0.3820648491382599,1.0,0.6094770431518555,6.0,19.0,3.0,2.0,0.2422000020742416,0.2277120798826217,-5.880142688751221
DCHFPDPBVJROEJ-UHFFFAOYSA-N,DCHFPDPBVJROEJ,O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCC2,geom_drugs,True,batch1,-5.193169116973877,0.2812236249446869,4.863856792449951,4.006502151489258,-0.1573159992694854,1.0518136024475098,1.0,0.9751774072647096,0.47826087474823,1.0,1.6046808958053589,0.0,0.0868469327688217,3.3643860816955566,0.7221274375915527,0.0874356254935264,1.0,0.0,0.0,7.0,21.0,2.0,3.0,0.0,0.1592455506324768,-5.193169116973877
DCHFXLZEJQBRHA-UHFFFAOYSA-N,DCHFXLZEJQBRHA,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,geom_drugs,True,batch1,-5.501444339752197,0.2526194751262665,1.326488971710205,2.895926713943481,3.0438497066497803,1.0916988849639893,1.0,1.0,0.739130437374115,0.0,2.288343906402588,0.0,0.003757937811315,6.629376411437988,0.2367888540029525,0.1421913206577301,1.0,0.0,0.0,5.0,22.0,5.0,0.0,0.0129166664555668,0.1630821973085403,-5.501444339752197
DCMBXQABEATGRC-UHFFFAOYSA-N,DCMBXQABEATGRC,COc1ccccc1N1CCN(Cc2c(F)cccc2F)CC1,geom_drugs,True,batch1,-6.0043230056762695,0.2755234837532043,2.0362708568573,3.0379831790924072,3.003505229949951,1.0364158153533936,1.0,1.0,0.695652186870575,0.0,2.2868785858154297,0.0,0.0502667613327503,4.422417640686035,0.0,0.146067276597023,0.4845538437366485,0.0,0.0,6.0,29.0,3.0,2.0,0.0,0.1555170565843582,-6.0043230056762695
DCNNRPGGBHHYCG-UHFFFAOYSA-O,DCNNRPGGBHHYCG,O=C(c1cccc(F)c1)N1CC[NH+](Cc2cccc(Br)c2)CC1,geom_drugs,True,batch1,-5.835845947265625,0.311646431684494,2.2728421688079834,2.152688980102539,2.4177634716033936,1.080258011817932,1.0,1.0,0.695652186870575,0.0,2.236381769180298,0.0,0.1343506723642349,2.8437535762786865,0.83668053150177,0.1386816650629043,1.0,0.0,0.0,8.0,25.0,3.0,2.0,0.0,0.1686078906059265,-5.835845947265625
DCQWIQZESRZBCZ-UHFFFAOYSA-N,DCQWIQZESRZBCZ,CCCCCCNCC(=O)N1CCC(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.596948623657227,0.2860534489154815,3.2140233516693115,2.921217918395996,0.9657946228981018,1.2002294063568115,1.0,1.0,0.5652173757553101,1.0,1.7120184898376465,0.0,0.1021928116679191,4.063015937805176,0.6507363319396973,0.1231078207492828,1.0,1.0,0.638311505317688,15.0,27.0,1.0,1.0,0.0,0.2532583773136139,-5.596948623657227
DCRNUWJKXROKLI-UHFFFAOYSA-N,DCRNUWJKXROKLI,CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,geom_drugs,True,batch1,-3.499019145965576,0.2550368309020996,3.8854868412017822,2.559617757797241,0.5087168216705322,1.007025122642517,1.0,0.7935730814933777,0.5652173757553101,0.0,2.205362319946289,0.0,0.0,4.259546756744385,0.0,0.0,0.1644432693719864,0.0,0.0,2.0,13.0,3.0,4.0,0.3317500054836273,0.2183318883180618,-3.499019145965576
DCUPKOGEZOCDSI-UHFFFAOYSA-N,DCUPKOGEZOCDSI,O=C(Nc1cccc(Cl)c1Cl)C1CCN(c2ncccn2)CC1,geom_drugs,True,batch1,-5.316940784454346,0.2523967623710632,1.5505974292755127,2.459473133087158,3.3985602855682373,1.0461935997009275,1.0,0.9970521926879884,0.6521739363670349,0.0,2.288860321044922,0.0,0.0,3.487111091613769,0.0,0.0,0.6992494463920593,0.0,0.0,4.0,20.0,5.0,1.0,0.0,0.1379715949296951,-5.316940784454346
DCUTXMJBYMKAKK-UHFFFAOYSA-N,DCUTXMJBYMKAKK,COCCN(C(=S)Nc1ccc(C)cc1)C(C)c1cccnc1,geom_drugs,True,batch1,-4.680561542510986,0.2371428906917572,4.195356369018555,4.443686485290527,1.387487292289734,1.1220358610153198,0.946696639060974,0.7716982960700989,0.4347825944423675,0.0,2.16756820678711,0.0,0.0,4.995771884918213,0.2114544659852981,0.0,0.7582045793533325,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.2271210700273513,-4.680561542510986
DCWZTDBABTVENH-UHFFFAOYSA-O,DCWZTDBABTVENH,O=C(Cc1ccccc1)NC1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.311802387237549,0.243717148900032,3.012908458709717,3.9810757637023926,3.2070014476776123,1.1086738109588623,1.0,1.0,0.5652173757553101,1.0,2.025028944015503,0.0,0.0068457340821623,6.244002819061279,0.0,0.1388315260410308,1.0,0.0,0.0,7.0,23.0,2.0,1.0,0.0,0.1414239108562469,-5.311802387237549
DEOXVDKEGOJWGA-UHFFFAOYSA-N,DEOXVDKEGOJWGA,Fc1cccc(CNC2CCN(CCc3ccccc3)CC2)c1,geom_drugs,True,batch1,-5.86215353012085,0.2616180777549743,3.9695098400115967,5.247026920318604,2.8818228244781494,1.1061218976974487,1.0,1.0,0.6086956262588501,1.0,1.808401107788086,0.0,0.0465418025851249,3.087458610534668,0.0,0.0933788120746612,0.3775795698165893,0.0,0.0,6.0,29.0,1.0,1.0,0.0,0.1633203625679016,-5.86215353012085
DETHGGMNEFCYJQ-UHFFFAOYSA-N,DETHGGMNEFCYJQ,O=[N+]([O-])c1c(NCCO)cc(N2CCCCCC2)c2nonc12,geom_drugs,True,batch1,-6.313690662384033,0.2363722920417785,4.454602718353272,4.937690734863281,1.6140094995498655,1.0153404474258425,1.0,1.0,0.47826087474823,2.0,1.8129054307937624,0.0,0.0045456876978278,6.328028202056885,0.3087678253650665,0.0524740777909755,0.8305078744888306,0.0,0.0,7.0,22.0,2.0,1.0,0.2131851911544799,0.4237302243709564,-6.313690662384033
DEZZFCNZMKCLAE-QLKAYGNNSA-N,DEZZFCNZMKCLAE,Nc1nonc1C(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2,geom_drugs,True,batch1,-6.48198127746582,0.2750261723995209,0.7626778483390808,1.1162397861480713,2.701035022735596,0.8799999952316284,1.0,0.7416861057281494,0.739130437374115,1.0,1.9187250137329104,0.0,0.0,2.46118712425232,0.759650468826294,0.0,0.1746309697628021,1.0,0.7863476276397705,7.0,12.0,8.0,1.0,1.0,0.1769692003726959,-6.48198127746582
DFAZKXXYTBVFSM-UHFFFAOYSA-N,DFAZKXXYTBVFSM,Cc1ccc(C)c(N2CCN(CCCc3ccccc3)CC2)c1,geom_drugs,True,batch1,-6.204345703125,0.2818115055561065,2.515980958938598,2.9167816638946533,1.7489243745803833,1.15059494972229,1.0,1.0,0.6521739363670349,0.0,2.215205430984497,0.0,0.0701648965477943,3.5758798122406006,0.5544606447219849,0.0726875066757202,0.9224957823753356,0.0,0.0,10.0,29.0,2.0,2.0,0.0,0.1341551095247268,-6.204345703125
DFCNMKRMECGGSN-UHFFFAOYSA-N,DFCNMKRMECGGSN,NS(=O)(=O)c1ccc(NNC(=O)c2ccccc2C(=O)O)cc1,geom_drugs,True,batch1,-5.147834300994873,0.2485225647687912,2.483695268630981,3.895298004150391,2.3982608318328857,0.976831555366516,1.0,0.6201061010360718,0.6086956262588501,1.0,1.989177942276001,0.0,0.0,4.750599384307861,0.2165277004241943,0.0,0.793746292591095,0.0,0.0,4.0,11.0,6.0,1.0,0.9823750257492064,0.5194729566574097,-5.147834300994873
DFGZKYMXPGUWPF-UHFFFAOYSA-N,DFGZKYMXPGUWPF,O=C(NCCN1CCOCC1)c1cc(-c2ccc(Br)cc2)on1,geom_drugs,True,batch1,-4.27556848526001,0.2761316001415252,0.848821759223938,1.517583966255188,2.7032582759857178,1.0643154382705688,1.0,1.0,0.739130437374115,0.0,2.320456027984619,0.0,0.0543789863586425,4.2694854736328125,0.2653946280479431,0.1447596549987793,1.0,0.0,0.0,7.0,21.0,5.0,3.0,0.1055555567145347,0.122421994805336,-4.27556848526001
DFHWBLCCRRPRDG-UHFFFAOYSA-N,DFHWBLCCRRPRDG,O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1,geom_drugs,True,batch1,-5.360514163970947,0.2753579914569855,1.408450722694397,0.9767640829086304,2.37583065032959,1.0600717067718506,1.0,1.0,0.6521739363670349,0.0,2.2118921279907227,0.0,0.0523235984146595,3.4046709537506104,0.0,0.1057488769292831,0.6064767241477966,0.0,0.0,7.0,23.0,5.0,2.0,0.1758333295583725,0.1547195613384246,-5.360514163970947
DFIQZVNDHTXOGP-UHFFFAOYSA-N,DFIQZVNDHTXOGP,Cn1c(=O)c2[nH]c(NCCCN3CCOCC3)nc2n(C)c1=O,geom_drugs,True,batch1,-6.46565580368042,0.2405057251453399,3.308521032333374,4.295440196990967,2.379629135131836,1.0389964580535889,1.0,0.6979365348815918,0.6086956262588501,3.0,1.8555850982666016,0.0,0.0394320636987686,3.4201581478118896,0.0540842674672603,0.0798255652189254,0.5127765536308289,0.0,0.0,8.0,14.0,7.0,3.0,0.4819629490375519,0.2197678983211517,-6.46565580368042
DFJFBWHQNKPAEO-GQCTYLIASA-N,DFJFBWHQNKPAEO,COc1ccc(/C=C/C(=O)NCCN2CCOCC2)cc1OC,geom_drugs,True,batch1,-4.471095561981201,0.27072674036026,1.346433162689209,1.7230924367904663,2.961726188659668,1.095053791999817,1.0,1.0,0.5652173757553101,0.0,2.292004346847534,0.0,0.0441426187753677,4.589231967926025,0.1033711731433868,0.143031433224678,1.0,0.0,0.0,4.0,21.0,3.0,2.0,0.0002500000118743,0.1231000274419784,-4.471095561981201
DFOOSEXUUKKUER-YRNVUSSQSA-N,DFOOSEXUUKKUER,Cc1ccccc1CN1CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch1,-5.295463562011719,0.3042400777339935,4.023919582366943,3.4070985317230225,1.0330687761306765,1.12748384475708,1.0,1.0,0.5652173757553101,0.0,2.310930728912353,0.0,0.1196161583065986,2.489858627319336,0.7279554009437561,0.1356886774301529,1.0,0.0,0.0,7.0,26.0,1.0,1.0,0.0,0.0644859001040458,-5.295463562011719
DFOPURLGQJTSNZ-UHFFFAOYSA-N,DFOPURLGQJTSNZ,Cn1c(=O)c2c(nc(SCCN3CCCCC3)n2C)n(C)c1=O,geom_drugs,True,batch1,-5.473051071166992,0.2690791189670563,1.458926796913147,2.851470708847046,2.934792995452881,1.0899784564971924,1.0,1.0,0.695652186870575,0.0,2.101219892501831,0.0,0.0402560271322727,3.1867029666900635,0.0,0.0805156156420707,0.523800253868103,0.0,0.0,9.0,24.0,4.0,2.0,0.0481904745101928,0.1662603914737701,-5.473051071166992
DFOWZBIOZHJFNW-UHFFFAOYSA-N,DFOWZBIOZHJFNW,S=C(Nc1ccccc1Cl)NC1CC2CCCC(C1)N2C1CC1,geom_drugs,True,batch1,-6.550151348114014,0.2424756735563278,2.240776777267456,3.339305639266968,2.6079344749450684,1.1428817510604858,1.0,1.0,0.6521739363670349,2.0,1.775390386581421,0.0,0.0270877033472061,0.8487911820411682,0.9697267413139344,0.1078914403915405,1.0,0.0,0.0,17.0,29.0,2.0,3.0,0.0,0.1913477927446365,-6.550151348114014
DFRVEFDIWXCZKT-UHFFFAOYSA-O,DFRVEFDIWXCZKT,CC1C[NH+](CC(O)COC2CCC(C(C)(C)C)CC2)CC(C)O1,geom_drugs,True,batch1,-5.200823783874512,0.2400152087211609,2.1178243160247803,3.253594160079956,2.7740817070007324,1.253275990486145,1.0,1.0,0.6086956262588501,1.0,1.8270378112792969,0.0,0.0,3.291964054107666,0.7372279167175293,0.0,1.0,0.0,0.0,9.0,36.0,1.0,1.0,0.0,0.1410622894763946,-5.200823783874512
DFYKWBRTEBINMQ-JYRVWZFOSA-N,DFYKWBRTEBINMQ,CN1/C(=C\C(=O)CSc2nnc(N)s2)C(C)(C)c2ccccc21,geom_drugs,True,batch1,-5.579529762268066,0.2311988621950149,3.7891204357147217,5.095683097839356,2.2358415126800537,1.0798566341400146,1.0,0.5463443398475647,0.52173912525177,2.0,2.0576210021972656,0.0,0.0,2.3425405025482178,0.4291964471340179,0.0,0.8222730755805969,0.0,0.0,3.0,10.0,4.0,1.0,0.1614666730165481,0.2602107524871826,-5.579529762268066
DFZUVAWFRKOCDD-UHFFFAOYSA-N,DFZUVAWFRKOCDD,CC(C)(C)c1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1,geom_drugs,True,batch1,-5.755064487457275,0.2303149849176406,3.9006893634796143,2.7486214637756348,0.1535031199455261,1.138896107673645,1.0,1.0,0.5652173757553101,2.0,1.883226990699768,0.0,0.0,4.014169692993164,0.491249144077301,0.0,0.7926334142684937,0.0,0.0,13.0,23.0,2.0,2.0,0.0159333329647779,0.1682361811399459,-5.755064487457275
DGCIGGFSKRBQMC-UHFFFAOYSA-O,DGCIGGFSKRBQMC,O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(F)cc2)CC1,geom_drugs,True,batch1,-6.299232482910156,0.3088376522064209,1.9731539487838743,3.2527430057525635,3.2204620838165283,1.0684731006622314,1.0,1.0,0.695652186870575,0.0,2.23483681678772,0.0,0.1273639053106308,3.066509962081909,0.6959572434425354,0.1279325634241104,1.0,0.0,0.0,5.0,27.0,3.0,2.0,0.0,0.1607922315597534,-6.299232482910156
DGFNGIZXCZHTQK-BQYQJAHWSA-N,DGFNGIZXCZHTQK,Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(Br)c1)C2=O,geom_drugs,True,batch1,-6.596445560455322,0.2476388812065124,1.3050713539123535,2.079997062683105,3.1995632648468018,0.9833118319511414,1.0,0.937027871608734,0.739130437374115,1.0,2.003310441970825,0.0,0.0,1.7003514766693115,0.5029231905937195,0.0,0.7171328067779541,0.0,0.0,2.0,14.0,5.0,1.0,0.3411666750907898,0.1935500502586364,-6.596445560455322
DGMNVVQFOPCLMK-UHFFFAOYSA-N,DGMNVVQFOPCLMK,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)cc2)CC1,geom_drugs,True,batch1,-4.719214916229248,0.2295010536909103,3.958961725234986,4.445786952972412,1.9254988431930544,1.1037418842315674,0.9150460958480836,0.7716982960700989,0.4347825944423675,0.0,2.148486852645874,0.0,6.279996887315065e-05,8.05578899383545,0.2364686131477356,0.0456049963831901,0.4274353682994842,0.0,0.0,5.0,15.0,2.0,2.0,0.010444444604218,0.1733840852975845,-4.719214916229248
DGWGAGAIWPHDOA-UHFFFAOYSA-N,DGWGAGAIWPHDOA,Cc1ccccc1C(=O)NC(=S)N(CCO)Cc1ccccc1,geom_drugs,True,batch1,-4.860719203948975,0.2410805821418762,3.99783992767334,4.962165832519531,2.9115452766418457,1.084702491760254,1.0,0.8714034557342529,0.47826087474823,1.0,1.8471407890319824,0.0,0.0,3.8451387882232666,0.2554746568202972,0.0,0.8934244513511658,0.0,0.0,8.0,16.0,2.0,1.0,0.0,0.1553725898265838,-4.860719203948975
DGXINPJSMQYSBL-UHFFFAOYSA-N,DGXINPJSMQYSBL,COc1cc(OC)cc(C(=O)O/N=C(\N)c2cccc(C)c2)c1,geom_drugs,True,batch1,-5.133498668670654,0.251170665025711,4.650947093963623,3.575254201889038,-0.3401093780994415,1.028645157814026,1.0,0.7976417541503906,0.47826087474823,1.0,2.057647943496704,0.0,0.0173320714384317,5.197563171386719,0.6373251676559448,0.0469988621771335,1.0,0.0,0.0,3.0,15.0,3.0,4.0,0.1928333342075348,0.2522070109844208,-5.133498668670654
DGYYGIFBRPKXQP-UHFFFAOYSA-N,DGYYGIFBRPKXQP,S=C(Nc1ccccc1)N1CCN(C(=S)c2ccccc2)CC1,geom_drugs,True,batch1,-4.6696553230285645,0.2363341450691223,5.162768363952637,4.858336448669434,-0.1800015568733215,1.100071668624878,0.9822487831115724,0.7457547783851624,0.47826087474823,1.0,2.07373595237732,0.0,0.0,4.067113876342773,0.3843114674091339,0.0,0.8085548281669617,0.0,0.0,4.0,14.0,2.0,3.0,0.0,0.2274550944566726,-4.6696553230285645
DHJLJCWUDCZLAT-UHFFFAOYSA-N,DHJLJCWUDCZLAT,CCCC(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)c(OC)c1,geom_drugs,True,batch1,-5.047577381134033,0.2305238991975784,1.0302765369415283,2.213433027267456,3.0751514434814453,1.1172186136245728,1.0,0.8195165395736694,0.6521739363670349,2.0,1.821502447128296,0.0,0.0,3.019379138946533,0.599202573299408,0.0,0.5118698477745056,0.0,0.0,7.0,15.0,5.0,4.0,0.2702777683734894,0.2288403958082199,-5.047577381134033
DHJTUJFNFPVBIW-UHFFFAOYSA-N,DHJTUJFNFPVBIW,CC(C)C(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch1,-2.9065399169921875,0.2405062168836593,3.418931484222412,4.02451753616333,1.6034728288650513,1.118709683418274,1.0,0.9751774072647096,0.5652173757553101,1.0,2.096002578735352,0.0,0.0,2.636849164962769,0.0,0.0,0.6916935443878174,0.0,0.0,5.0,21.0,3.0,1.0,0.0,0.2839785516262054,-2.9065399169921875
DHKUCOPRZFQNET-UHFFFAOYSA-N,DHKUCOPRZFQNET,CN1C(C(=O)NCC2CC2)CC2Cn3c(nc4ccccc43)C21,geom_drugs,True,batch1,-6.199389457702637,0.2498952746391296,4.04539680480957,4.987398624420166,3.416001319885254,1.0456486940383911,1.0,0.94516521692276,0.52173912525177,1.0,1.9876755475997925,0.0,0.0166055206209421,5.4096999168396,0.0,0.11257004737854,0.207340732216835,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.126514732837677,-6.199389457702637
DHMMQFBVMCMNCO-UHFFFAOYSA-N,DHMMQFBVMCMNCO,Fc1cccc(CN2CCN3CCCC3C2C2CCCCC2)c1,geom_drugs,True,batch1,-5.494788646697998,0.2552427351474762,4.3761725425720215,5.090967178344727,1.588911533355713,1.1331039667129517,0.9835699796676636,0.9220743179321288,0.47826087474823,0.0,2.249252796173096,0.0,0.0199747718870639,5.908109188079834,0.5158712267875671,0.124952495098114,0.9130505919456482,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.092134989798069,-5.494788646697998
DHUSDXFKNRRNKW-UHFFFAOYSA-N,DHUSDXFKNRRNKW,CC(C)CCN1CCNC(=O)C1CC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch1,-6.671302795410156,0.2489303201436996,1.617159366607666,2.615058422088623,2.891953468322754,1.086767077445984,1.0,1.0,0.739130437374115,1.0,1.7445900440216064,0.0,0.017548507079482,5.384241104125977,0.0,0.1156818196177482,0.1370835155248642,0.0,0.0,4.0,20.0,5.0,3.0,0.0240000002086162,0.1425704061985016,-6.671302795410156
DIDCJTWPGGDDBW-UHFFFAOYSA-N,DIDCJTWPGGDDBW,CSc1nc(NNC=O)cc(Oc2ccc(NC(C)=O)cc2)n1,geom_drugs,True,batch1,-5.845686912536621,0.234285682439804,1.7628298997879028,3.2692816257476807,2.4858148097991943,1.0158566236495972,1.0,0.86733478307724,0.6521739363670349,2.0,1.7961509227752686,0.0,0.0,6.651005744934082,0.4509449303150177,0.0,0.6618986129760742,1.0,0.284492164850235,4.0,15.0,5.0,2.0,0.4712499976158142,0.1792329847812652,-5.845686912536621
DIHAIQMNURSQGG-UHFFFAOYSA-N,DIHAIQMNURSQGG,CC(C)c1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch1,-5.5831379890441895,0.2413222789764404,3.1060240268707275,2.962432622909546,0.931000590324402,1.075240135192871,1.0,1.0,0.5652173757553101,1.0,1.9568921327590945,0.0,0.0,6.303505897521973,0.8368459939956665,0.0,0.7587037086486816,0.0,0.0,8.0,21.0,2.0,4.0,0.0,0.1966024041175842,-5.5831379890441895
DIHFBNUDSJVTRQ-UHFFFAOYSA-N,DIHFBNUDSJVTRQ,NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1,geom_drugs,True,batch1,-4.976268768310547,0.2313358187675476,5.059404373168945,4.831675052642822,0.5179924368858337,0.9667096734046936,0.8850470781326294,0.5722878575325012,0.4347825944423675,0.0,2.387453317642212,0.0,0.0,10.570383071899414,0.0595972575247287,0.0,0.1334955692291259,0.0,0.0,6.0,11.0,3.0,0.0,0.3860833346843719,0.1350759863853454,-4.976268768310547
DIMRPDOYQWRVCU-UHFFFAOYSA-N,DIMRPDOYQWRVCU,CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(N)=O)CC1,geom_drugs,True,batch1,-5.833868980407715,0.2614105939865112,4.205583095550537,5.0157084465026855,1.7902790307998655,0.9969032406806946,1.0,0.7798356413841248,0.4347825944423675,1.0,1.926824688911438,0.0,0.0341676399111747,4.120736598968506,0.297520637512207,0.0844673514366149,0.3269983530044555,0.0,0.0,6.0,19.0,4.0,3.0,0.4149999916553497,0.1964820623397827,-5.833868980407715
DIPVJYBBTNWXDB-UHFFFAOYSA-O,DIPVJYBBTNWXDB,CN(C)c1cc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1,geom_drugs,True,batch1,-6.7824387550354,0.2533200085163116,1.148577332496643,2.203925371170044,3.30938720703125,1.0294480323791504,1.0,1.0,0.695652186870575,0.0,2.2948222160339355,0.0,0.0,3.3649611473083496,0.3899824321269989,0.0,0.8072250485420227,0.0,0.0,3.0,18.0,4.0,1.0,0.1843809485435485,0.1661470979452133,-6.7824387550354
DIRKEQNBMVDZRM-UHFFFAOYSA-N,DIRKEQNBMVDZRM,Cc1c(CN2CCC(CO)(CC3CCCCO3)CC2)cnn1C,geom_drugs,True,batch1,-5.510159015655518,0.2733385264873504,3.9850475788116455,3.5027060508728027,0.8256262540817261,1.1573046445846558,1.0,1.0,0.5652173757553101,2.0,1.7449549436569214,0.0,0.0958608239889144,4.410407543182373,0.5135843753814697,0.1382645815610885,1.0,0.0,0.0,7.0,26.0,2.0,2.0,0.0,0.1622030586004257,-5.510159015655518
DIRZRJPKBPDNAD-UHFFFAOYSA-N,DIRZRJPKBPDNAD,CS(=O)(=O)NC1c2cccc3cccc(c23)C1N1CCOCC1,geom_drugs,True,batch1,-4.273472785949707,0.2158322483301162,4.874834537506104,5.135969161987305,0.9539040923118592,1.043268799781799,0.8931713104248047,0.7757669687271118,0.3913043439388275,1.0,1.989514231681824,0.0,0.0,5.501645565032959,0.6149930357933044,0.0,0.7741259336471558,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.2548845112323761,-4.273472785949707
DJBLGERXKWAXLD-UHFFFAOYSA-O,DJBLGERXKWAXLD,C[NH+]1CCC(C2Oc3ccccc3Sc3ccc(Cl)cc32)CC1,geom_drugs,True,batch1,-5.177401542663574,0.251634269952774,4.210191249847412,4.950174331665039,1.9891912937164309,1.0987813472747805,1.0,0.8932783007621765,0.52173912525177,0.0,2.211868524551392,0.0,0.0018663990776985,7.349358081817627,0.467730849981308,0.1381449848413467,0.4480573236942291,0.0,0.0,5.0,16.0,1.0,1.0,0.0,0.2840138375759125,-5.177401542663574
DJBNIOUQCCLNGR-UHFFFAOYSA-N,DJBNIOUQCCLNGR,COc1ccccc1Nc1nc(N)nc(CN2CCOCC2)n1,geom_drugs,True,batch1,-5.082808494567871,0.2679962813854217,3.163475275039673,2.080296754837036,1.0847209692001345,1.0248888731002808,1.0,0.9192217588424684,0.6521739363670349,2.0,1.9273841381073,0.0,0.0763912945985794,4.745722770690918,0.8251098990440369,0.1388207226991653,1.0,0.0,0.0,7.0,17.0,5.0,4.0,0.4002083241939544,0.0790521427989006,-5.082808494567871
DJJZXCFGYUQBPP-UHFFFAOYSA-N,DJJZXCFGYUQBPP,O=C(NCCCN1CCCC1)c1cccc(N2CCCC2=O)c1,geom_drugs,True,batch1,-5.2107343673706055,0.3037398755550384,1.3262311220169067,2.262622117996216,3.095742702484131,1.0940501689910889,1.0,1.0,0.6086956262588501,1.0,2.092419385910034,0.0,0.1396846622228622,3.322369337081909,0.6468364596366882,0.1402085572481155,0.5762211680412292,0.0,0.0,9.0,24.0,3.0,3.0,0.0,0.1709811091423034,-5.2107343673706055
DJPDVCFAFNXIBJ-UHFFFAOYSA-N,DJPDVCFAFNXIBJ,Cc1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1[N+](=O)[O-],geom_drugs,True,batch1,-5.940463542938232,0.2228236943483352,3.7804455757141113,3.273032188415528,0.8408374190330505,1.0378494262695312,1.0,0.8754721879959106,0.5652173757553101,3.0,1.8616907596588133,0.0,0.0,6.096142292022705,0.6594073176383972,0.0,0.3707961142063141,1.0,0.9185091853141784,13.0,19.0,5.0,2.0,0.6101041436195374,0.1466006785631179,-5.940463542938232
DJRLBQNEZHIQQM-UHFFFAOYSA-N,DJRLBQNEZHIQQM,Cc1ccc(NC(=O)C(=O)NCCCN2CCOCC2)c(C)c1,geom_drugs,True,batch1,-5.738407135009766,0.2650603353977203,3.332186222076416,3.499850273132324,1.4150677919387815,1.10554838180542,1.0,0.9970521926879884,0.5652173757553101,0.0,2.105994462966919,0.0,0.0319495424628257,4.524058818817139,0.3923215270042419,0.0495231747627258,0.7513788342475891,0.0,0.0,13.0,20.0,3.0,3.0,0.0889166668057441,0.198937714099884,-5.738407135009766
DJULTALVBVQFSS-UHFFFAOYSA-N,DJULTALVBVQFSS,CC1=C(C#N)C(c2ccccc2)C2=C(N1)c1ccccc1C2=O,geom_drugs,True,batch1,-5.049785137176514,0.2045017182826995,5.346563339233398,5.980270862579346,1.5707165002822876,0.9761720299720764,0.8235383033752441,0.7676295638084412,0.4347825944423675,1.0,1.8949921131134035,0.0,0.0,4.619675636291504,0.3351556658744812,0.0,0.7201601266860962,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1405204385519027,-5.049785137176514
DJYXEICHUGNMFJ-UHFFFAOYSA-N,DJYXEICHUGNMFJ,CCCN1C2CCCC1CC(NC(=O)c1ccccc1OC)C2,geom_drugs,True,batch1,-5.915555477142334,0.2941707670688629,1.7427204847335815,0.8948845863342285,2.2052695751190186,1.1255626678466797,1.0,1.0,0.8260869383811951,0.0,2.2691490650177,0.0,0.0971977263689041,3.22867488861084,0.9499907493591307,0.097217708826065,0.429543673992157,1.0,0.862381637096405,16.0,28.0,4.0,3.0,0.0,0.2244214415550232,-5.915555477142334
DJZUMTSRGAGZJZ-UHFFFAOYSA-O,DJZUMTSRGAGZJZ,CC1CCC[NH+](CCCOc2ccccc2-c2ccccc2)C1,geom_drugs,True,batch1,-3.870661735534668,0.2910915315151214,3.833976030349731,3.771362781524658,1.1484795808792114,1.1442867517471311,1.0,1.0,0.47826087474823,0.0,2.4234018325805664,0.0,0.0906997397541999,2.109035015106201,0.9805632829666138,0.1221324056386947,1.0,0.0,0.0,11.0,26.0,2.0,1.0,0.0,0.1260940581560135,-3.870661735534668
DKBBPXLGDDSLNA-UHFFFAOYSA-N,DKBBPXLGDDSLNA,Cc1ccc(-n2c(=O)cc(N3CC(C)CC(C)C3)[nH]c2=O)cc1,geom_drugs,True,batch1,-7.534868240356445,0.2585012912750244,1.6200696229934692,1.963179111480713,2.949632406234741,1.0672401189804075,1.0,0.9929835200309752,0.695652186870575,1.0,2.0794026851654053,0.0,0.0376395881175994,2.3331968784332275,0.0,0.045417308807373,0.7429433465003967,1.0,0.4891673922538757,4.0,18.0,5.0,1.0,0.0,0.1512905061244964,-7.534868240356445
DKEZNBUOSFVVEK-UHFFFAOYSA-N,DKEZNBUOSFVVEK,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1ccncc1,geom_drugs,True,batch1,-4.558504581451416,0.268674224615097,3.886155366897583,4.246938228607178,1.4572949409484863,0.9702365398406982,1.0,0.8932783007621765,0.5652173757553101,0.0,2.158073663711548,0.0,0.0203678738325834,5.060344696044922,0.6103582978248596,0.0483844988048076,0.7863194942474365,0.0,0.0,5.0,16.0,3.0,4.0,0.3378571569919586,0.2994219958782196,-4.558504581451416
DKEZYKPYNGDETM-UHFFFAOYSA-N,DKEZYKPYNGDETM,Cc1ccc(Sc2ccc(CN3CCCC3)cc2[N+](=O)[O-])cc1,geom_drugs,True,batch1,-5.151249408721924,0.250853419303894,4.189871788024902,2.9928455352783203,0.0559988357126712,1.0811182260513306,1.0,1.0,0.52173912525177,1.0,1.9940516948699951,0.0,0.0215253941714763,6.021780490875244,0.5970910787582397,0.1575660407543182,1.0,0.0,0.0,10.0,20.0,0.0,1.0,0.0,0.2747837901115417,-5.151249408721924
DKHPZPWRVCNZKY-LCYFTJDESA-N,DKHPZPWRVCNZKY,Cc1cc(C)nc(NN2C(=O)/C(=C/c3ccccc3)SC2=S)n1,geom_drugs,True,batch1,-5.531891822814941,0.2429457008838653,3.691685676574707,4.686506271362305,2.61288857460022,1.035670280456543,1.0,0.7716982960700989,0.5652173757553101,1.0,1.846420764923096,0.0,0.0,4.473603248596191,0.2935367524623871,0.0,0.7927140593528748,0.0,0.0,6.0,15.0,5.0,0.0,0.0,0.2433536797761917,-5.531891822814941
DKIIDRCRYHZLHS-UHFFFAOYSA-N,DKIIDRCRYHZLHS,CC(=O)Nc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1,geom_drugs,True,batch1,-5.995126724243164,0.3075839877128601,0.5549762845039368,2.236102104187012,3.108748435974121,1.0666379928588867,1.0,1.0,0.695652186870575,0.0,2.1807117462158203,0.0,0.1244463548064231,3.1549839973449707,0.5446159243583679,0.1245094165205955,1.0,1.0,0.4102152585983276,5.0,24.0,4.0,3.0,0.1620000004768371,0.1910856217145919,-5.995126724243164
DKKHIPRRJVYCJS-UHFFFAOYSA-O,DKKHIPRRJVYCJS,C=CC[NH+](CC=C)CCOc1cccc(Oc2ccccc2)c1,geom_drugs,True,batch1,-4.001752853393555,0.3056796789169311,0.380084216594696,1.6805484294891355,3.3803482055664062,1.1166452169418335,1.0,1.0,0.6086956262588501,0.0,2.2222208976745605,0.0,0.1225529536604881,3.32463812828064,0.688734769821167,0.1230298355221748,1.0,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1950854808092117,-4.001752853393555
DKLSGJKBBPSQPZ-UHFFFAOYSA-N,DKLSGJKBBPSQPZ,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Cl)cc1,geom_drugs,True,batch1,-5.322340488433838,0.2914433777332306,1.808969259262085,2.4953320026397705,3.3166041374206543,1.063713312149048,1.0,1.0,0.6086956262588501,1.0,2.026139974594116,0.0,0.1105812340974807,2.3082211017608643,0.750538170337677,0.1349045932292938,1.0,0.0,0.0,9.0,23.0,3.0,3.0,0.0,0.0957338809967041,-5.322340488433838
DKMBDWBFNFGYQL-UHFFFAOYSA-N,DKMBDWBFNFGYQL,CCOC(=O)c1oc2ccccc2c1CN1CC(C)OC(C)C1,geom_drugs,True,batch1,-4.261844635009766,0.2651607394218445,3.835317373275757,4.998169422149658,2.2568790912628174,1.0731756687164309,1.0,0.8932783007621765,0.5652173757553101,0.0,2.159522533416748,0.0,0.030621426180005,4.966364860534668,0.3543098270893097,0.0668005347251892,0.7216100096702576,0.0,0.0,2.0,16.0,3.0,2.0,0.0,0.2316458225250244,-4.261844635009766
DKONMJKMPGOTHK-UHFFFAOYSA-N,DKONMJKMPGOTHK,CCOC(=O)C1=C(C(C)=O)C(c2cccnc2)C(C#N)=C(N)O1,geom_drugs,True,batch1,-5.569514751434326,0.2669798731803894,3.2844460010528564,4.275802135467529,2.087166786193848,0.9967024922370912,1.0,0.9711086750030518,0.6086956262588501,1.0,1.9293960332870483,0.0,0.0464962348341941,3.1958279609680176,0.4751843810081482,0.0464964397251606,0.6450761556625366,1.0,0.4567281007766723,7.0,19.0,4.0,3.0,0.5266666412353516,0.8521910309791565,-5.569514751434326
DKUJYDJVRJCUMJ-UHFFFAOYSA-O,DKUJYDJVRJCUMJ,OC(C[NH2+]CC1COc2ccccc2O1)COCc1cccs1,geom_drugs,True,batch1,-5.515117645263672,0.2811781466007232,3.449871301651001,4.571375846862793,3.0888593196868896,1.0850179195404053,1.0,0.8495286703109741,0.52173912525177,1.0,2.061169147491455,0.0,0.0891219303011894,4.522329330444336,0.4951924085617065,0.1379849016666412,1.0,0.0,0.0,3.0,18.0,3.0,3.0,0.0452999994158744,0.154474526643753,-5.515117645263672
DKVMDBSQBOIJMP-UHFFFAOYSA-N,DKVMDBSQBOIJMP,Cc1cccc(C(=O)NC2C(=O)NNC2c2ccc(Cl)cc2)c1,geom_drugs,True,batch1,-4.439033508300781,0.200227215886116,5.029669284820557,5.985562324523926,3.3714137077331543,1.0293619632720947,0.8276069760322571,0.7716982960700989,0.3913043439388275,1.0,2.00456166267395,0.0,0.0,7.915998458862305,0.0,0.0,0.2208032310009002,0.0,0.0,4.0,14.0,1.0,0.0,0.0340999998152256,0.3273002803325653,-4.439033508300781
DKXSNMIRYDFWBJ-UHFFFAOYSA-N,DKXSNMIRYDFWBJ,O=C(c1ccc(OC2CCN(CCO)CC2)cc1)N1CCCC1,geom_drugs,True,batch1,-6.462610244750977,0.2573892176151275,1.2195788621902466,2.027597665786743,2.9923651218414307,1.1025663614273071,1.0,1.0,0.6086956262588501,1.0,1.7557605504989624,0.0,0.0370199680328369,4.722113609313965,0.0,0.1321334093809127,0.6859583854675293,0.0,0.0,5.0,25.0,2.0,2.0,0.0,0.1827163696289062,-6.462610244750977
DKYJSJGXZRTZSE-UHFFFAOYSA-O,DKYJSJGXZRTZSE,Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1,geom_drugs,True,batch1,-6.176305770874023,0.2599627077579498,2.267714023590088,3.502619743347168,2.5762996673583984,1.0670968294143677,1.0,1.0,0.695652186870575,0.0,2.2818164825439453,0.0,0.0186546370387077,5.25735330581665,0.0,0.1074921414256095,0.377068281173706,0.0,0.0,2.0,26.0,3.0,2.0,0.0,0.157144084572792,-6.176305770874023
DKZPFMKULLAVMW-UHFFFAOYSA-N,DKZPFMKULLAVMW,CCOc1ccc2cc(S(=O)(=O)N3CCN(C)CC3)ccc2c1,geom_drugs,True,batch1,-5.2652435302734375,0.3134282529354095,2.2471632957458496,3.121669054031372,1.971079707145691,1.081921100616455,1.0,1.0,0.695652186870575,0.0,2.1928181648254395,0.0,0.1384025514125824,3.0944790840148926,0.6937072277069092,0.1387883573770523,0.7523858547210693,0.0,0.0,10.0,23.0,4.0,1.0,0.0,0.1487313061952591,-5.2652435302734375
DLASRZPKKYTHKY-UHFFFAOYSA-N,DLASRZPKKYTHKY,O=C(NCCN1CCOCC1)c1cc(-c2cccc(O)c2)on1,geom_drugs,True,batch1,-5.550456523895264,0.2438415139913559,0.7680507302284241,1.8792405128479004,3.0541810989379883,1.0217347145080566,1.0,0.86733478307724,0.6521739363670349,1.0,1.822142601013184,0.0,0.0,4.301595211029053,0.8994256258010864,0.0,0.9333081841468812,0.0,0.0,4.0,15.0,5.0,4.0,0.3313095271587372,0.0937144681811332,-5.550456523895264
DLDCQRZDSQREOW-UHFFFAOYSA-O,DLDCQRZDSQREOW,CC[NH+](CC#CCC(O)(c1ccccc1)C1CCCC1)C(C)C,geom_drugs,True,batch1,-4.749936580657959,0.237139880657196,3.4819765090942383,4.005916595458984,1.2849136590957642,1.2090035676956177,1.0,1.0,0.6086956262588501,2.0,2.0763497352600098,0.0,0.0157493501901626,6.046067714691162,0.5062124133110046,0.1193218454718589,1.0,0.0,0.0,6.0,24.0,1.0,2.0,0.0,0.187257632613182,-4.749936580657959
DLGLIIKOLUNDGF-UHFFFAOYSA-N,DLGLIIKOLUNDGF,CCc1c(C)nc(N2CCN(c3ccccc3F)CC2)[nH]c1=O,geom_drugs,True,batch1,-7.283608913421631,0.2425595670938491,2.3664820194244385,3.2679123878479004,2.152745008468628,1.0428674221038818,1.0,1.0,0.695652186870575,1.0,1.993518352508545,0.0,0.0,5.043059825897217,0.5897926688194275,0.0,0.4712930619716644,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.139443427324295,-7.283608913421631
DLJPAIPAHXZAGR-UHFFFAOYSA-N,DLJPAIPAHXZAGR,CC(C)(C)CN1CCN(CC#Cc2ccccc2)CC1CCO,geom_drugs,True,batch1,-5.861791133880615,0.2405987977981567,2.920966148376465,4.121728420257568,2.5237791538238525,1.1829677820205688,1.0,1.0,0.5652173757553101,1.0,1.8050230741500848,0.0,0.0010973730823025,6.971020698547363,0.0275041069835424,0.0768008455634117,0.3611822128295898,0.0,0.0,5.0,24.0,1.0,1.0,0.0,0.2159498035907745,-5.861791133880615
DLLXOBHVSHDZTN-UHFFFAOYSA-N,DLLXOBHVSHDZTN,CCOC(=O)c1c(Nc2nc(C)c(C(=O)NC)s2)sc(C)c1C,geom_drugs,True,batch1,-5.412257194519043,0.2312217205762863,3.37311053276062,4.433435440063477,2.2766385078430176,1.0876846313476562,1.0,0.6719930768013,0.5652173757553101,2.0,2.016894817352295,0.0,0.0004634781216736,7.166917324066162,0.1609933525323867,0.0473827943205833,0.7590503692626953,0.0,0.0,3.0,12.0,4.0,1.0,0.2257777750492096,0.171522244811058,-5.412257194519043
DLYHYIUFTJVQSP-UHFFFAOYSA-N,DLYHYIUFTJVQSP,Cc1ccc(S(=O)(=O)NC(N)=NCCc2ccccc2)cc1C,geom_drugs,True,batch1,-5.784677982330322,0.2510131597518921,1.3637473583221436,2.8662383556365967,2.49666166305542,1.0876846313476562,1.0,0.7935730814933777,0.6521739363670349,0.0,2.165639162063598,0.0,0.0,1.486251950263977,0.5577024221420288,0.0,1.0,0.0,0.0,6.0,14.0,5.0,1.0,0.4091666638851166,0.4182858765125274,-5.784677982330322
DLYIEASAMSNPJV-GXDHUFHOSA-N,DLYIEASAMSNPJV,CCCCN(C/C=C/c1ccccc1OC)Cc1ccccc1,geom_drugs,True,batch1,-4.994340419769287,0.2905589640140533,3.080172300338745,4.085988521575928,2.6146812438964844,1.1550967693328855,1.0,1.0,0.6086956262588501,0.0,2.323875665664673,0.0,0.0896589457988739,3.864236831665039,0.4829478561878204,0.100114606320858,1.0,0.0,0.0,8.0,26.0,2.0,2.0,0.0,0.1638159453868866,-4.994340419769287
DMBUIFMXQQFLAB-UHFFFAOYSA-N,DMBUIFMXQQFLAB,O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccccc1,geom_drugs,True,batch1,-4.94418478012085,0.2402227818965912,4.930253028869629,3.4934446811676025,-0.8661052584648132,1.065405011177063,0.9943947792053224,0.8714034557342529,0.47826087474823,1.0,2.091740369796753,0.0,0.0,5.802459716796875,0.6649792790412903,0.0,0.603111743927002,1.0,0.6132092475891113,9.0,17.0,2.0,1.0,0.0,0.1511837840080261,-4.94418478012085
DMFDIJMJNLKKBU-UHFFFAOYSA-N,DMFDIJMJNLKKBU,Cc1ccc(C)c(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)c1,geom_drugs,True,batch1,-4.680112838745117,0.2019523680210113,5.163556098937988,6.425769805908203,2.537831544876098,1.1056057214736938,0.885080873966217,0.7976417541503906,0.3913043439388275,2.0,1.7276884317398071,0.0,0.0,7.723230361938477,0.0,0.0,0.4669762551784515,0.0,0.0,2.0,16.0,1.0,0.0,0.0,0.2347509413957595,-4.680112838745117
DMHWROJHDQJCCZ-UHFFFAOYSA-N,DMHWROJHDQJCCZ,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccn1,geom_drugs,True,batch1,-4.94096040725708,0.1610293537378311,4.5550618171691895,5.192020416259766,1.7084360122680664,0.9880430102348328,0.6952791213989258,0.5722878575325012,0.3478260934352875,2.0,1.841653823852539,0.0,0.000368287670426,7.253032684326172,0.0,0.0447470098733902,0.6113568544387817,0.0,0.0,2.0,11.0,2.0,2.0,0.1121904775500297,0.1306719630956649,-4.94096040725708
DMJHGQQLPRBRLM-UHFFFAOYSA-N,DMJHGQQLPRBRLM,Cc1cc(C)cc(OP(C)(=O)Nc2cccc(C(F)(F)F)c2)c1,geom_drugs,True,batch1,-5.859630107879639,0.2276063412427902,4.23164176940918,4.869826793670654,1.6074386835098269,1.0352401733398438,0.8595577478408813,0.7721186280250549,0.47826087474823,0.0,2.1515917778015137,0.0,0.0216590277850627,3.4026339054107666,0.4764164090156555,0.0218825060874223,1.0,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.1469498872756958,-5.859630107879639
DMLZQEHFWJWLFS-PTNGSMBKSA-N,DMLZQEHFWJWLFS,CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2)NC1=S,geom_drugs,True,batch1,-4.985114097595215,0.2532196342945099,3.652888298034668,3.489177227020264,3.4230523109436035,1.0310537815093994,1.0,1.0,0.6086956262588501,0.0,2.337758302688598,0.0,0.0,7.164205074310303,0.3199741244316101,0.0,0.2069325596094131,0.0,0.0,6.0,22.0,1.0,2.0,0.0,0.159296452999115,-4.985114097595215
DMONMWALVXNPEI-UHFFFAOYSA-N,DMONMWALVXNPEI,O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch1,-5.895428657531738,0.258096307516098,2.760091543197632,3.380061388015747,1.902727007865905,1.034551978111267,1.0,0.9232904314994812,0.6521739363670349,1.0,2.003000020980835,0.0,0.0335249155759811,4.199645519256592,0.3531014621257782,0.0430392138659954,0.6764382719993591,0.0,0.0,4.0,19.0,6.0,3.0,0.0226666666567325,0.1914326697587967,-5.895428657531738
DMRGVPCDWVAXHY-UHFFFAOYSA-N,DMRGVPCDWVAXHY,CCN1CCSc2ccc(C(=O)NCc3cccc(F)c3)cc21,geom_drugs,True,batch1,-6.525557518005371,0.2418060004711151,4.165003299713135,4.770130634307861,2.02313494682312,1.0602437257766724,1.0,1.0,0.52173912525177,1.0,1.9950486421585083,0.0,0.0,6.134081840515137,0.1198555380105972,0.0,0.5573940873146057,0.0,0.0,11.0,22.0,1.0,1.0,0.0,0.5787667036056519,-6.525557518005371
DMXIWCKOROCAME-AQTBWJFISA-N,DMXIWCKOROCAME,C/C(=N/NC(=O)c1cccs1)c1ccc(N2CCOCC2)cc1,geom_drugs,True,batch1,-5.399425983428955,0.2518007159233093,3.742136001586914,2.589573860168457,1.8936604261398315,1.060387134552002,1.0,1.0,0.5652173757553101,0.0,2.303228616714477,0.0,0.0,6.39014196395874,0.767614483833313,0.0,0.405548632144928,0.0,0.0,6.0,23.0,2.0,2.0,0.0,0.1619507670402526,-5.399425983428955
DMYFXHMKYHDADZ-UHFFFAOYSA-N,DMYFXHMKYHDADZ,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cccs1,geom_drugs,True,batch1,-4.808409690856934,0.1690778285264969,4.794504165649414,5.522394180297852,1.9497907161712649,1.0006308555603027,0.6937139630317688,0.520400881767273,0.3913043439388275,1.0,1.997081279754639,0.0,0.0,3.02466893196106,0.5542219281196594,0.0,0.8650074601173401,0.0,0.0,2.0,9.0,3.0,1.0,0.176499992609024,0.1990476101636886,-4.808409690856934
DNDVNEXGLGWEFR-UHFFFAOYSA-N,DNDVNEXGLGWEFR,COc1ccccc1NC(=S)NNC(=O)c1nn(C)c(C)c1Cl,geom_drugs,True,batch1,-5.103504657745361,0.251939445734024,1.466111183166504,2.969036102294922,2.834080457687378,1.056745529174805,1.0,0.6038914322853088,0.695652186870575,0.0,2.2071595191955566,0.0,0.0,2.2787466049194336,0.0,0.0,0.7652702331542969,0.0,0.0,3.0,8.0,7.0,1.0,0.3368333280086517,0.1475847065448761,-5.103504657745361
DNHRYJRKYJOHNN-UHFFFAOYSA-N,DNHRYJRKYJOHNN,Cc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCNCC3)cnc12,geom_drugs,True,batch1,-7.516250133514404,0.2597593665122986,0.7111235857009888,2.200742483139038,2.80024528503418,1.0332902669906616,1.0,1.0,0.782608687877655,1.0,2.0825228691101074,0.0,0.0370558425784111,5.585946559906006,0.7092676162719727,0.1537935584783554,0.1414791345596313,0.0,0.0,10.0,23.0,5.0,2.0,0.0826388895511627,0.1335066556930542,-7.516250133514404
DNJCOYQCPWJMLI-UHFFFAOYSA-N,DNJCOYQCPWJMLI,NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(C1CC=CCC1)N2,geom_drugs,True,batch1,-4.720748424530029,0.241463154554367,5.144827842712402,6.039157867431641,2.209282159805298,1.070422887802124,1.0,1.0,0.47826087474823,1.0,1.760045289993286,0.0,0.0,10.843619346618652,0.0,0.0,0.2825246751308441,0.0,0.0,5.0,23.0,1.0,1.0,0.0507916659116745,0.1555906385183334,-4.720748424530029
DNQVFBWEAUPRRX-UHFFFAOYSA-N,DNQVFBWEAUPRRX,COc1ccc(-n2c(=O)cc(N3CCCCCC3)[nH]c2=O)cc1,geom_drugs,True,batch1,-7.37240743637085,0.262789249420166,0.7773088216781616,2.349653005599976,2.990206480026245,1.0385949611663818,1.0,0.9929835200309752,0.695652186870575,0.0,2.267842054367065,0.0,0.0222361329942941,3.200155258178711,0.0,0.0444722659885883,0.1706320345401764,0.0,0.0,6.0,18.0,5.0,1.0,0.1018055528402328,0.1494523584842682,-7.37240743637085
DNXRRMFEQFSMIU-UHFFFAOYSA-N,DNXRRMFEQFSMIU,O=C(O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,geom_drugs,True,batch1,-5.031559467315674,0.2413554787635803,4.655071258544922,4.634586334228516,1.0154378414154053,0.961491048336029,0.9588425755500792,0.8714034557342529,0.4347825944423675,1.0,1.9607232809066768,0.0,0.0015179751208052,5.920241832733154,0.379547506570816,0.0096533624455332,0.7352924942970276,0.0,0.0,4.0,17.0,1.0,1.0,0.0238333325833082,0.1507439613342285,-5.031559467315674
DOGYPPMIZGQYII-UHFFFAOYSA-N,DOGYPPMIZGQYII,CN1CC(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2Cl)C1,geom_drugs,True,batch1,-4.667419910430908,0.2647024393081665,1.431452393531799,1.2873427867889404,3.006702423095703,1.0980645418167114,1.0,1.0,0.8695651888847351,1.0,2.161978483200073,0.0,0.0531007573008537,5.205053806304932,0.6149699091911316,0.1450750827789306,0.191905677318573,0.0,0.0,17.0,29.0,1.0,1.0,0.0,0.2780270576477051,-4.667419910430908
DOLWATWJUVANPI-UHFFFAOYSA-N,DOLWATWJUVANPI,CC1CC(NNC(=O)c2ccccc2)=Nc2ccccc2N1C,geom_drugs,True,batch1,-5.135905742645264,0.1814401447772979,5.311588764190674,4.64106559753418,-0.524102509021759,1.0402580499649048,0.7949843406677246,0.6460495591163635,0.3913043439388275,2.0,1.8433438539505005,0.0,0.0,7.136637210845947,0.514453649520874,0.0,0.5196368098258972,0.0,0.0,6.0,11.0,2.0,1.0,0.0,0.1472730785608291,-5.135905742645264
DOPXDGSLGFMNRO-UHFFFAOYSA-N,DOPXDGSLGFMNRO,CCS(=O)(=O)N1CCC(N2CCN(c3ccccc3)CC2)CC1,geom_drugs,True,batch1,-6.511443614959717,0.2919757664203644,2.287640333175659,3.750330209732056,2.730541467666626,1.1383512020111084,1.0,1.0,0.6521739363670349,0.0,2.275705337524414,0.0,0.0925703197717666,2.1917378902435303,0.7987727522850037,0.1193567216396331,1.0,0.0,0.0,8.0,29.0,2.0,2.0,0.0,0.1755243688821792,-6.511443614959717
DOQWAEMRIKJVQB-UHFFFAOYSA-N,DOQWAEMRIKJVQB,O=[N+]([O-])c1ccccc1CN1CC=C(c2ccc(F)cc2)CC1,geom_drugs,True,batch1,-5.815393924713135,0.3093273341655731,2.453116178512573,1.9047999382019043,1.9643787145614624,1.0094623565673828,1.0,1.0,0.6086956262588501,0.0,2.188104152679444,0.0,0.1211297661066055,2.4975509643554688,0.8890811204910278,0.1370329111814499,1.0,1.0,0.8125943541526794,5.0,23.0,1.0,1.0,0.0,0.1347536444664001,-5.815393924713135
DOSPVFSJVDNYPA-UHFFFAOYSA-N,DOSPVFSJVDNYPA,COCCNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,geom_drugs,True,batch1,-4.651010990142822,0.2572402954101562,2.6804234981536865,3.850652456283569,2.9263269901275635,1.1462079286575315,1.0,0.9751774072647096,0.6086956262588501,0.0,2.27561092376709,0.0,0.0155027396976947,5.53387451171875,0.0,0.1210140138864517,0.6016559600830078,0.0,0.0,5.0,20.0,4.0,3.0,0.0,0.1531254053115844,-4.651010990142822
DOTVOVWLDYGGKS-UHFFFAOYSA-N,DOTVOVWLDYGGKS,Cc1ccccc1C1CCCN(Cc2nc(CC3CC3)no2)C1,geom_drugs,True,batch1,-5.747878074645996,0.3047141134738922,3.5146372318267822,3.272319793701172,0.7503410577774048,1.1050896644592283,1.0,1.0,0.6086956262588501,0.0,2.2246575355529785,0.0,0.1200533583760261,3.504148006439209,0.5890755653381348,0.122862122952938,1.0,0.0,0.0,5.0,27.0,1.0,1.0,0.0,0.1641042232513427,-5.747878074645996
DOXMFSBRYBRRBN-UHFFFAOYSA-N,DOXMFSBRYBRRBN,CCOC(=O)C1CCN(CC(=O)N2CCc3ccccc32)CC1,geom_drugs,True,batch1,-6.042420387268066,0.2538254857063293,2.417733192443848,3.7128093242645264,2.584146022796631,1.0825233459472656,1.0,1.0,0.6521739363670349,0.0,2.1678905487060547,0.0,0.0059846094809472,5.5738139152526855,0.1433748453855514,0.0489640459418296,0.3106198906898498,0.0,0.0,8.0,27.0,3.0,2.0,0.0,0.1439941227436065,-6.042420387268066
DOZZBEVZYOSCIQ-UHFFFAOYSA-O,DOZZBEVZYOSCIQ,COc1cc(C[NH2+]CCSc2nnnn2C)cc(OC)c1OC,geom_drugs,True,batch1,-4.835792064666748,0.2431368082761764,3.7883594036102295,4.06215763092041,1.7660764455795288,1.0948243141174316,0.949519157409668,0.5025947690010071,0.4347825944423675,1.0,2.049436569213867,0.0,0.0330891273915767,4.924193382263184,0.0,0.1391514092683792,0.9150514006614684,0.0,0.0,4.0,12.0,5.0,1.0,0.2906250059604645,0.1761846244335174,-4.835792064666748
DPKUQYJAPFRWMP-UHFFFAOYSA-N,DPKUQYJAPFRWMP,CCOC(=O)C1CCCN(Cc2cc(Br)c(OC)cc2OC)C1,geom_drugs,True,batch1,-4.570277214050293,0.2648393809795379,3.995495080947876,3.085015058517456,0.2079116404056549,1.140186429023743,1.0,1.0,0.52173912525177,0.0,2.274084091186523,0.0,0.0322977751493454,1.425469994544983,0.7535714507102966,0.0709686055779457,1.0,0.0,0.0,8.0,22.0,3.0,3.0,0.0,0.1415395885705948,-4.570277214050293
DPPDBBGIRZGZKC-UHFFFAOYSA-N,DPPDBBGIRZGZKC,COc1cc2c(cc1OC)C1(NCC2)C(=O)Nc2ccccc21,geom_drugs,True,batch1,-5.585596084594727,0.1962017118930816,5.088099956512451,6.025232791900635,2.0223214626312256,1.0021218061447144,0.8428025841712952,0.6938678622245789,0.4347825944423675,2.0,1.7086610794067385,0.0,0.0,4.694547176361084,0.4900763630867004,0.0,0.676688551902771,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.1547417193651199,-5.585596084594727
DPQYEELCNOCHPD-UHFFFAOYSA-O,DPQYEELCNOCHPD,CC[NH+](CC)C(C)C#CCC(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-4.120143890380859,0.2208726108074188,4.6144185066223145,3.7585582733154297,0.3050371408462524,1.174767017364502,0.8973469734191895,0.8973469734191895,0.3913043439388275,1.0,1.9967610836029053,0.0,0.0142360664904117,6.137295722961426,0.589232325553894,0.1230640560388565,0.8301804661750793,0.0,0.0,6.0,18.0,0.0,1.0,0.0,0.1351578682661056,-4.120143890380859
DPUIKMAJAAPJQS-UHFFFAOYSA-N,DPUIKMAJAAPJQS,Cc1cccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c1C,geom_drugs,True,batch1,-6.497355937957764,0.2578248679637909,3.626584768295288,2.9072508811950684,2.518420696258545,1.0519282817840576,1.0,1.0,0.6086956262588501,0.0,2.158219337463379,0.0,0.0126384254544973,5.9804301261901855,0.6027778387069702,0.0873078033328056,0.3037711083889007,0.0,0.0,12.0,27.0,2.0,2.0,0.0153333330526947,0.1601349264383316,-6.497355937957764
DPUKJXYTRFOZIC-UHFFFAOYSA-N,DPUKJXYTRFOZIC,CN(C)c1ccc(C=NCCc2ccc(S(N)(=O)=O)cc2)cc1,geom_drugs,True,batch1,-6.737179279327393,0.2907581925392151,3.4584364891052246,4.183496952056885,1.5533372163772583,1.0922436714172363,1.0,0.949233889579773,0.47826087474823,2.0,1.7922025918960571,0.0,0.1329795271158218,3.5787034034729004,0.5843581557273865,0.1378338783979416,1.0,0.0,0.0,5.0,19.0,2.0,1.0,0.1050666645169258,0.3264753520488739,-6.737179279327393
DPWGHPLSWNXWOG-UHFFFAOYSA-N,DPWGHPLSWNXWOG,O=C(CSc1nnc(NC2CCCCC2)s1)NCc1ccco1,geom_drugs,True,batch1,-4.957871437072754,0.2409231662750244,1.3037805557250977,1.543189525604248,3.357552528381348,1.0919569730758667,1.0,0.6979365348815918,0.5652173757553101,1.0,1.8500337600708008,0.0,0.0,3.2718734741210938,0.5791322588920593,0.0,0.642134428024292,0.0,0.0,3.0,14.0,4.0,2.0,0.222777783870697,0.1687829792499542,-4.957871437072754
DPWJRIASYIFDSA-UHFFFAOYSA-N,DPWJRIASYIFDSA,CC(C)C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2NC1=O,geom_drugs,True,batch1,-6.6486687660217285,0.2418251484632492,2.348337411880493,1.303762912750244,1.7340329885482788,1.0597275495529177,1.0,1.0,0.6521739363670349,1.0,1.9682950973510744,0.0,0.0,5.172133922576904,0.7475950717926025,0.0,0.491616815328598,0.0,0.0,9.0,21.0,4.0,3.0,0.2641904652118683,0.1769113689661026,-6.6486687660217285
DQDNRELJGUFAFU-UHFFFAOYSA-N,DQDNRELJGUFAFU,CC1CN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC(C)O1,geom_drugs,True,batch1,-7.376865386962891,0.262796014547348,1.5224825143814087,2.964766502380371,3.10132908821106,1.035870909690857,1.0,0.9929835200309752,0.695652186870575,0.0,2.3598430156707764,0.0,0.0219149366021156,3.163945436477661,0.0,0.0438441187143325,0.274299293756485,0.0,0.0,2.0,18.0,5.0,0.0,0.1018055528402328,0.130252406001091,-7.376865386962891
DQFQFRBUYJPXKR-UHFFFAOYSA-N,DQFQFRBUYJPXKR,OC(C#CCN1CCCC1)(c1ccccc1)c1cccc(F)c1,geom_drugs,True,batch1,-4.823797225952148,0.2195681184530258,4.522757053375244,4.827449321746826,1.0032589435577393,1.0551971197128296,0.9491869807243348,0.86733478307724,0.47826087474823,2.0,1.8393148183822632,0.0,0.0006002408335916,7.603429794311523,0.0327604562044143,0.1529744863510131,0.9968582391738892,0.0,0.0,3.0,14.0,1.0,0.0,0.0,0.0982057973742485,-4.823797225952148
DQGXVXOHHPSUHY-UHFFFAOYSA-N,DQGXVXOHHPSUHY,Cc1ccc(C(=O)Nc2cccnc2N2CCN(C)CC2)cc1,geom_drugs,True,batch1,-5.953063011169434,0.2359900921583175,3.814772844314575,2.974431276321411,1.5847505331039429,1.0635411739349363,1.0,0.8714034557342529,0.47826087474823,2.0,1.8152436017990112,0.0,0.0095606809481978,6.46444034576416,0.0443877875804901,0.1372496932744979,0.3376671075820923,1.0,0.98993182182312,7.0,17.0,2.0,2.0,0.0,0.1546700298786163,-5.953063011169434
DQHIXMIUPXATSX-UHFFFAOYSA-N,DQHIXMIUPXATSX,CC(=O)N(C)c1ccc(N=Nc2c(C)[nH]n(C(N)=S)c2=O)cc1,geom_drugs,True,batch1,-4.763500690460205,0.2577293813228607,2.436134099960327,2.938321590423584,1.5691264867782593,1.0263512134552002,1.0,0.86733478307724,0.739130437374115,1.0,2.0801563262939453,0.0,0.0315732434391975,1.9794296026229856,0.3318744897842407,0.0458217076957225,0.8850886225700378,0.0,0.0,4.0,14.0,6.0,1.0,0.6104999780654907,0.1021009013056755,-4.763500690460205
DQLNXBHQFVPAOD-UHFFFAOYSA-N,DQLNXBHQFVPAOD,CCN1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch1,-3.77545952796936,0.251212865114212,4.285799026489258,4.570943355560303,1.2058863639831543,1.0806595087051392,0.9505982398986816,0.7716982960700989,0.47826087474823,0.0,2.202055692672729,0.0,0.0275217592716217,5.224777221679688,0.4906496703624725,0.0767004415392875,0.5005320310592651,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.2930784523487091,-3.77545952796936
DQMGDLZJJITKOR-UHFFFAOYSA-N,DQMGDLZJJITKOR,CC(=O)N1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1,geom_drugs,True,batch1,-7.82624626159668,0.2455719262361526,1.709136128425598,1.455489158630371,2.602268934249878,1.0014050006866455,1.0,1.0,0.739130437374115,1.0,1.840644121170044,0.0,0.0,4.399177074432373,0.2286106795072555,0.0,0.8157391548156738,0.0,0.0,4.0,23.0,5.0,2.0,0.7690625190734863,0.1536755561828613,-7.82624626159668
DQRJVWQUFDYTEQ-UHFFFAOYSA-N,DQRJVWQUFDYTEQ,CC1(CCc2ccc3c(c2)OCO3)NC(=O)c2ccccc2N1,geom_drugs,True,batch1,-6.24005937576294,0.2455520033836364,3.3536057472229004,4.181451797485352,2.216975212097168,1.001605749130249,1.0,0.9970521926879884,0.5652173757553101,1.0,1.8430168628692627,0.0,0.0,7.553575992584228,0.0,0.0,0.298188716173172,0.0,0.0,4.0,20.0,3.0,3.0,0.0,0.1760281473398208,-6.24005937576294
DQUAAZPJCZKTDL-UHFFFAOYSA-N,DQUAAZPJCZKTDL,CSc1ncc(CN2CCCC(C(=O)c3sccc3C)C2)cn1,geom_drugs,True,batch1,-5.846769332885742,0.2597720324993133,3.431151390075684,4.801228046417236,2.264832019805908,1.1166738271713257,1.0,1.0,0.6521739363670349,0.0,2.3206844329833984,0.0,0.0205367635935544,5.4106268882751465,0.0061452770605683,0.139362946152687,0.4473835527896881,0.0,0.0,4.0,26.0,2.0,1.0,0.0,0.3396646678447723,-5.846769332885742
DQXBJOOBELKOOT-UHFFFAOYSA-N,DQXBJOOBELKOOT,Cc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1,geom_drugs,True,batch1,-5.743991851806641,0.2523436248302459,3.028613567352295,4.445598125457764,2.3168091773986816,1.159397840499878,1.0,1.0,0.6521739363670349,0.0,2.199298143386841,0.0,0.0047836718149483,6.371140956878662,0.0,0.1182012930512428,0.1051834225654602,0.0,0.0,8.0,25.0,2.0,1.0,0.0,0.1906758099794387,-5.743991851806641
DQZLPBBLYGATJO-UHFFFAOYSA-O,DQZLPBBLYGATJO,CC(C)(C)CC(C)(C)[NH2+]CC(O)COc1ccc2c(c1)CCC2,geom_drugs,True,batch1,-5.483368873596191,0.2806700766086578,4.074300289154053,4.597346782684326,1.6963467597961426,1.2141648530960083,1.0,1.0,0.4347825944423675,2.0,1.7189429998397827,0.0,0.1124984174966812,3.1400771141052246,0.61636883020401,0.1125994473695755,1.0,0.0,0.0,11.0,28.0,1.0,3.0,0.0,0.1845645606517791,-5.483368873596191
DRJBDRCQFSHYKM-QGOAFFKASA-N,DRJBDRCQFSHYKM,N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(N)=S,geom_drugs,True,batch1,-4.999780178070068,0.2515012919902801,2.7084269523620605,1.6226450204849243,2.4719913005828857,1.0691899061203003,1.0,1.0,0.6521739363670349,0.0,2.308245182037353,0.0,0.0,2.6955716609954834,0.0,0.0,0.7648554444313049,1.0,0.589226245880127,7.0,25.0,3.0,1.0,0.3684285581111908,0.1079601347446441,-4.999780178070068
DRJCPUPFBNTNHD-UHFFFAOYSA-N,DRJCPUPFBNTNHD,COc1ccc(NCC(=O)Nc2ccc(Cl)cc2C)c(OC)c1,geom_drugs,True,batch1,-5.337470054626465,0.2514905631542206,2.418173313140869,2.936895608901977,1.5750502347946167,1.0695340633392334,1.0,1.0,0.695652186870575,0.0,2.1624326705932617,0.0,0.0,2.683474063873291,0.0,0.0,0.769761323928833,0.0,0.0,8.0,21.0,3.0,4.0,0.0,0.2325822561979293,-5.337470054626465
DRMYZENYZVHLPK-UHFFFAOYSA-N,DRMYZENYZVHLPK,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1Cl,geom_drugs,True,batch1,-5.851457595825195,0.2547385692596435,2.6428020000457764,3.688735008239746,3.365294933319092,1.089175581932068,1.0,1.0,0.6521739363670349,0.0,2.405590772628784,0.0,0.0083503974601626,6.050803661346436,0.0,0.1273866295814514,0.8530771136283875,0.0,0.0,3.0,24.0,2.0,1.0,0.0,0.1440657377243042,-5.851457595825195
DROYWXYXBDBGTQ-UHFFFAOYSA-O,DROYWXYXBDBGTQ,CCOC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)c(Br)c2)CC1,geom_drugs,True,batch1,-4.82041072845459,0.2533324360847473,4.143422603607178,4.462589740753174,1.8973846435546875,1.1267383098602295,1.0,1.0,0.5652173757553101,1.0,1.9993444681167605,0.0,0.02869413793087,2.55706787109375,0.0,0.0636360719799995,0.1973003149032592,0.0,0.0,6.0,23.0,4.0,3.0,0.0342222228646278,0.137972816824913,-4.82041072845459
DRWGNUCXSCSECM-UHFFFAOYSA-N,DRWGNUCXSCSECM,COCCn1c(N)c(Sc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O,geom_drugs,True,batch1,-6.548617362976074,0.2517063021659851,3.0300259590148926,3.718863725662232,1.749078631401062,0.9901935458183287,1.0,0.7676295638084412,0.695652186870575,1.0,1.969735860824585,0.0,0.0109325256198644,5.5306172370910645,0.3710899353027344,0.0425077639520168,0.8365142345428467,0.0,0.0,5.0,13.0,6.0,1.0,0.8138889074325562,0.3795929849147796,-6.548617362976074
DSAVUPMEOSOELG-UHFFFAOYSA-N,DSAVUPMEOSOELG,Cc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1,geom_drugs,True,batch1,-5.7216105461120605,0.2575498819351196,2.2322254180908203,3.227543592453003,2.007258653640747,1.158078908920288,1.0,1.0,0.6521739363670349,0.0,2.1253104209899902,0.0,0.016338974237442,5.585216522216797,0.3941754698753357,0.0677529275417327,0.1958238929510116,0.0,0.0,10.0,23.0,3.0,2.0,0.0,0.1562128663063049,-5.7216105461120605
DSKKVAAOEAPFKD-UHFFFAOYSA-N,DSKKVAAOEAPFKD,COc1cc(OC)c(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1Cl,geom_drugs,True,batch1,-5.243941783905029,0.2509400844573974,0.7646870017051697,2.042610645294189,3.3713085651397705,1.09112548828125,1.0,1.0,0.695652186870575,0.0,2.1389620304107666,0.0,0.0,2.6909947395324707,0.7541401982307434,0.0,1.0,0.0,0.0,3.0,19.0,4.0,4.0,0.0,0.3053963780403137,-5.243941783905029
DSPWVCGIKQASHI-UHFFFAOYSA-N,DSPWVCGIKQASHI,COC(=O)Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,-5.556399822235107,0.2503131031990051,2.5100884437561035,3.473233222961426,2.217204570770264,1.0874265432357788,1.0,0.8195165395736694,0.5652173757553101,2.0,2.043409824371338,0.0,0.0428761355578899,2.9784815311431885,0.4682385325431824,0.0434053651988506,0.7374365329742432,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1791126281023025,-5.556399822235107
DSRGSSHFKNEBGB-UHFFFAOYSA-N,DSRGSSHFKNEBGB,O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1NCCO,geom_drugs,True,batch1,-6.773771286010742,0.243154764175415,2.599863052368164,3.297943353652954,1.7042921781539917,1.0321147441864014,1.0,1.0,0.739130437374115,1.0,1.819294691085816,0.0,0.0,3.890611886978149,0.1944098174571991,0.0,0.4392155110836029,0.0,0.0,14.0,26.0,5.0,3.0,0.5720370411872864,0.4727602005004883,-6.773771286010742
DSTWURHEHMZWEI-UHFFFAOYSA-N,DSTWURHEHMZWEI,COc1cc2c(cc1O)C(CCc1ccc(Cl)cc1)N(C)CC2,geom_drugs,True,batch1,-6.129074573516846,0.285781055688858,3.825543403625488,3.696223497390747,1.2180047035217283,1.0964587926864624,1.0,1.0,0.5652173757553101,1.0,1.8548007011413568,0.0,0.0998773053288459,3.70404314994812,0.6049660444259644,0.1064267978072166,1.0,0.0,0.0,3.0,22.0,1.0,3.0,0.0,0.1344425678253173,-6.129074573516846
DSUYJTVZVLAGKF-UHFFFAOYSA-N,DSUYJTVZVLAGKF,Cc1c(NC2(C#N)CCCCC2)c(=O)n(-c2ccccc2)n1C,geom_drugs,True,batch1,-6.8958821296691895,0.2414977252483368,1.782321810722351,2.8833718299865723,3.0667848587036133,1.0693047046661377,1.0,1.0,0.739130437374115,1.0,2.0046546459198,0.0,0.0,1.7701340913772583,0.396467924118042,0.0,0.721734881401062,0.0,0.0,11.0,25.0,4.0,1.0,0.036666665226221,0.3465200364589691,-6.8958821296691895
DSVCCEHVAPGBSG-ZDUSSCGKSA-N,DSVCCEHVAPGBSG,COC(=O)[C@H](C)NC(=O)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-4.423821926116943,0.2625267207622528,0.8057017922401428,1.4214496612548828,2.6351497173309326,1.1060645580291748,1.0,1.0,0.6086956262588501,0.0,2.145549774169922,0.0,0.0263368505984544,1.269210696220398,0.8515549898147583,0.0668837502598762,1.0,1.0,0.4354057610034942,14.0,23.0,4.0,3.0,0.1185555532574653,0.1084941253066062,-4.423821926116943
DTCMJGIBNCISMP-UHFFFAOYSA-N,DTCMJGIBNCISMP,CCN(CC)CC(O)COC(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-4.836481094360352,0.2402766793966293,4.371232986450195,5.235232830047607,1.9263019561767576,1.1459498405456543,1.0,0.94516521692276,0.47826087474823,1.0,1.945478916168213,0.0,2.4318596842931584e-05,8.763089179992676,0.0,0.11145531386137,0.6626580953598022,0.0,0.0,3.0,18.0,1.0,1.0,0.0,0.2059741467237472,-4.836481094360352
DTCXHUIELAHBNI-YBFXNURJSA-N,DTCXHUIELAHBNI,O=C(CN1CCCC1)N/N=C/c1ccc(-c2cccc(Cl)c2)o1,geom_drugs,True,batch1,-5.605847358703613,0.2539646923542022,1.6470755338668823,2.4700493812561035,2.8043832778930664,1.0536487102508545,1.0,0.9410965442657472,0.6086956262588501,2.0,1.8658915758132928,0.0,0.0486663542687892,5.059628963470459,0.571485161781311,0.1155314370989799,1.0,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.1491142511367797,-5.605847358703613
DTDDPLZRALVCGM-UHFFFAOYSA-N,DTDDPLZRALVCGM,COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cn2)cc1OC,geom_drugs,True,batch1,-4.996433734893799,0.242996796965599,3.825507402420044,2.8407580852508545,0.4429856240749359,1.0347813367843628,1.0,0.9711086750030518,0.6086956262588501,1.0,1.9346011877059937,0.0,0.0,4.0483174324035645,0.3261268138885498,0.0,0.7137810587882996,1.0,0.6112654209136963,10.0,19.0,4.0,3.0,0.1386666595935821,0.3488156795501709,-4.996433734893799
DTFMOENVMIOAGE-UHFFFAOYSA-N,DTFMOENVMIOAGE,COc1ccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)cc1,geom_drugs,True,batch1,-5.168704509735107,0.2513400018215179,2.339274406433105,3.43601393699646,2.9650797843933105,1.0746092796325684,1.0,1.0,0.6086956262588501,0.0,2.258160352706909,0.0,0.0,3.689783334732056,0.0,0.0,0.686953067779541,0.0,0.0,9.0,19.0,3.0,2.0,0.0,0.1438378989696502,-5.168704509735107
DTGVDIHCYQRLEN-UHFFFAOYSA-N,DTGVDIHCYQRLEN,COc1ccccc1CNC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.401815891265869,0.2465288341045379,3.423663854598999,4.599495887756348,3.3270843029022217,1.1203440427780151,1.0,1.0,0.5652173757553101,1.0,2.066447496414185,0.0,0.013425244949758,5.618270397186279,0.0,0.1158495172858238,0.4274851083755493,0.0,0.0,3.0,28.0,1.0,0.0,0.0,0.1316167414188385,-5.401815891265869
DTSVCXCOBYSDHU-UHFFFAOYSA-N,DTSVCXCOBYSDHU,COc1cc(NC(=O)C(=O)N2CCN(C)CC2)c(OC)cc1Cl,geom_drugs,True,batch1,-5.17597246170044,0.2613491714000702,1.920385837554932,3.164298295974731,2.83639144897461,1.07036554813385,1.0,0.9711086750030518,0.695652186870575,0.0,2.316844701766968,0.0,0.0219650268554687,1.0273061990737915,0.8068060278892517,0.0714931115508079,1.0,0.0,0.0,6.0,19.0,6.0,4.0,0.1587142795324325,0.1608624905347824,-5.17597246170044
DUAQNSGGMZBPCJ-UHFFFAOYSA-N,DUAQNSGGMZBPCJ,COc1ccccc1CNCc1cc(OC)c(OC)cc1OC,geom_drugs,True,batch1,-5.0919952392578125,0.2977035343647003,3.724477052688599,5.00946044921875,2.3915047645568848,1.086308240890503,1.0,0.8973469734191895,0.52173912525177,1.0,2.0666518211364746,0.0,0.12591053545475,3.5435919761657715,0.5265841484069824,0.1296820193529129,1.0,0.0,0.0,5.0,18.0,3.0,3.0,0.0,0.1351798921823501,-5.0919952392578125
DUCAVPLYRDLSJR-UHFFFAOYSA-N,DUCAVPLYRDLSJR,CCC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(C)cc1,geom_drugs,True,batch1,-4.529259204864502,0.196640744805336,4.524161338806152,4.476598739624023,0.9481332898139954,1.0588960647583008,0.8591373562812805,0.7716982960700989,0.3913043439388275,2.0,1.9670568704605105,0.0,0.0,5.450423240661621,0.4370978474617004,0.0,0.8797383904457092,0.0,0.0,9.0,15.0,1.0,1.0,0.0535277761518955,0.1780495941638946,-4.529259204864502
DUGPGADQQHRJKX-UHFFFAOYSA-N,DUGPGADQQHRJKX,O=C(Cc1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1,geom_drugs,True,batch1,-6.225279331207275,0.2412210404872894,1.2451945543289185,2.517904043197632,3.2424991130828857,1.0789964199066162,1.0,1.0,0.6521739363670349,1.0,1.8969796895980835,0.0,0.0,6.370388507843018,0.0,0.0,0.6764306426048279,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.1603662371635437,-6.225279331207275
DUKKSZLDZDKYFL-UHFFFAOYSA-O,DUKKSZLDZDKYFL,O=C(OCC1CCC[NH+]2CCCCC12)c1ccc2c(c1)OCO2,geom_drugs,True,batch1,-6.104026317596436,0.2796514928340912,1.090864658355713,1.1835622787475586,3.03018856048584,1.0629677772521973,1.0,1.0,0.6086956262588501,0.0,2.259671449661255,0.0,0.0620969869196414,2.2366929054260254,0.6335813999176025,0.0783109664916992,0.801777184009552,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.1362866759300232,-6.104026317596436
DURYEHOTEOOFNS-UHFFFAOYSA-N,DURYEHOTEOOFNS,COC(=O)CC1C(=O)NCCN1C(=S)Nc1cc(C)cc(C)c1,geom_drugs,True,batch1,-4.725399971008301,0.2310027480125427,4.144258499145508,2.8840854167938232,1.045198917388916,1.0890896320343018,0.984786093235016,0.8973469734191895,0.4347825944423675,2.0,2.007270336151123,0.0,0.0084966840222477,5.738480091094971,0.7211437225341797,0.0425485596060752,0.82903653383255,2.0,1.721572995185852,16.0,17.0,1.0,4.0,0.0296388883143663,0.3958564400672912,-4.725399971008301
DUXRWCAYEDSCKM-UHFFFAOYSA-N,DUXRWCAYEDSCKM,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc([N+](=O)[O-])ccc1Cl,geom_drugs,True,batch1,-3.983405351638794,0.1734638512134552,5.181539535522461,4.94709062576294,0.0908159986138343,0.9924874305725098,0.667770504951477,0.4944573938846588,0.3913043439388275,0.0,2.4607059955596924,0.0,0.0,4.091668605804443,0.0,0.0,0.7517409324645996,1.0,0.3892814218997955,1.0,8.0,3.0,2.0,0.4232142865657806,0.2158703356981277,-3.983405351638794
DVAVXIYVPULRRE-UHFFFAOYSA-N,DVAVXIYVPULRRE,CC(C)C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1,geom_drugs,True,batch1,-5.231451988220215,0.2502956688404083,2.89896821975708,4.05541467666626,2.607815742492676,1.1415340900421145,1.0,1.0,0.6086956262588501,0.0,2.2482426166534424,0.0,0.0,1.820860743522644,0.3385786116123199,0.0,1.0,0.0,0.0,8.0,23.0,3.0,0.0,0.2275000065565109,0.251663476228714,-5.231451988220215
DVEXFNWSWXWRRL-ACCUITESSA-N,DVEXFNWSWXWRRL,C/C(N)=C(/C#N)C(=O)COC(=O)CCS(=O)(=O)c1ccccc1,geom_drugs,True,batch1,-5.127178192138672,0.2675865590572357,2.657381057739258,3.5385618209838867,1.8599823713302608,1.0420072078704834,1.0,0.8973469734191895,0.6086956262588501,0.0,2.1009817123413086,0.0,0.0332962498068809,4.167118072509766,0.1712670028209686,0.0420674420893192,1.0,1.0,0.999907374382019,8.0,18.0,5.0,2.0,0.8014285564422607,0.2290107309818267,-5.127178192138672
DVFFMTUXGNFXIB-UHFFFAOYSA-N,DVFFMTUXGNFXIB,Cc1ccc(S(=O)(=O)NCCNC(=O)CN2CCOCC2)cc1,geom_drugs,True,batch1,-4.697116374969482,0.2408587485551834,2.391634464263916,3.744776725769043,3.099594593048096,1.0952544212341309,1.0,0.8454599976539612,0.6086956262588501,1.0,1.9957895278930664,0.0,0.0,2.7503533363342285,0.0,0.0,0.6577553153038025,0.0,0.0,12.0,16.0,4.0,0.0,0.2641904652118683,0.2099696397781372,-4.697116374969482
DVHJONKWFPAZSA-UHFFFAOYSA-N,DVHJONKWFPAZSA,CCOc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1,geom_drugs,True,batch1,-4.895871162414551,0.2246292382478714,3.455157518386841,4.586191654205322,2.7319655418396,1.1224945783615112,0.9766618609428406,0.7457547783851624,0.47826087474823,2.0,1.936354398727417,0.0,0.0,4.817567825317383,0.0,0.0,0.1071746051311492,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.3019817769527435,-4.895871162414551
DVKQVRZMKBDMDH-UUOKFMHZSA-N,DVKQVRZMKBDMDH,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,geom_drugs,True,batch1,-4.967841625213623,0.2347497940063476,4.178975582122803,4.482314109802246,1.1039577722549438,0.9622365832328796,0.935674786567688,0.520400881767273,0.52173912525177,1.0,1.647693157196045,0.0,0.0,8.626370429992676,0.2934084832668304,0.0,0.2682041227817535,1.0,0.7524909973144531,6.0,9.0,6.0,3.0,0.8621818423271179,0.1886254549026489,-4.967841625213623
DVLRECMMOUCAFS-UHFFFAOYSA-N,DVLRECMMOUCAFS,Cc1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1,geom_drugs,True,batch1,-5.912552356719971,0.2881078422069549,1.9072809219360352,3.2966525554656982,2.9142465591430664,1.079569935798645,1.0,1.0,0.6521739363670349,0.0,2.243687629699707,0.0,0.0820036083459854,3.457176685333252,0.4344190657138824,0.0833708047866821,0.5534071922302246,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.1724343001842498,-5.912552356719971
DVQCCUBEFBZQKH-UHFFFAOYSA-N,DVQCCUBEFBZQKH,Cc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1,geom_drugs,True,batch1,-6.764556884765625,0.2309525161981582,1.0476529598236084,2.4333057403564453,3.286381959915161,1.0905232429504397,1.0,1.0,0.6521739363670349,2.0,1.7750904560089111,0.0,0.0,4.171324729919434,0.5854594707489014,0.0,0.1813104748725891,0.0,0.0,7.0,19.0,2.0,2.0,0.1614666730165481,0.2317037582397461,-6.764556884765625
DVQCHUWVVNCRPL-UHFFFAOYSA-N,DVQCHUWVVNCRPL,CSc1ccccc1C(=O)C1CCCN(Cc2ccncc2)C1,geom_drugs,True,batch1,-5.101295471191406,0.3009870052337646,3.988252639770508,3.486024618148804,0.9290541410446168,1.1064659357070925,1.0,1.0,0.5652173757553101,0.0,2.217134714126587,0.0,0.1118176355957984,2.752591371536255,0.652323305606842,0.1175557747483253,1.0,0.0,0.0,6.0,24.0,2.0,1.0,0.0,0.1573887318372726,-5.101295471191406
DVZNOZMXZIFJAE-UHFFFAOYSA-N,DVZNOZMXZIFJAE,N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(Br)c1,geom_drugs,True,batch1,-4.505109786987305,0.1905208230018615,4.689829349517822,4.731305122375488,1.1214995384216309,1.0459355115890503,0.792447030544281,0.4944573938846588,0.4347825944423675,1.0,1.844588279724121,0.0,0.0,2.774339437484741,0.7523751854896545,0.0,1.0,0.0,0.0,3.0,8.0,3.0,1.0,0.0,0.174625813961029,-4.505109786987305
DWCFHVFCERGUIS-UHFFFAOYSA-N,DWCFHVFCERGUIS,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccs1,geom_drugs,True,batch1,-6.34601640701294,0.231781780719757,3.879735231399536,4.519263744354248,1.675373673439026,1.0609031915664673,1.0,0.9970521926879884,0.5652173757553101,2.0,1.6889044046401978,0.0,0.0,3.989856243133545,0.4103793203830719,0.0,1.0,0.0,0.0,8.0,20.0,3.0,3.0,0.0,0.1944878697395324,-6.34601640701294
DWCOIGMVUKIFQY-UZNBDGRHSA-N,DWCOIGMVUKIFQY,Cc1ccc(NCC(=O)N/N=C\C(Br)=C\c2ccccc2)cc1,geom_drugs,True,batch1,-5.116943359375,0.241023913025856,4.441888809204102,4.924487113952637,2.384140968322754,1.087197184562683,1.0,0.8973469734191895,0.47826087474823,1.0,1.9108790159225464,0.0,0.0,5.350278854370117,0.2127014547586441,0.0,0.8355455994606018,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.3370644748210907,-5.116943359375
DWCWPPRRNQPBMI-UHFFFAOYSA-N,DWCWPPRRNQPBMI,CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccc(Cl)cc1,geom_drugs,True,batch1,-5.156198978424072,0.2511171996593475,4.054819107055664,4.277396202087402,1.399303674697876,1.0788817405700684,1.0,0.8235852122306824,0.47826087474823,1.0,1.8420937061309808,0.0,0.0219848025590181,2.924025058746338,0.0,0.0448148325085639,1.0,0.0,0.0,8.0,17.0,3.0,1.0,0.0,0.9873602986335754,-5.156198978424072
DWLFIUXZAPCUFW-UHFFFAOYSA-N,DWLFIUXZAPCUFW,COc1ccccc1Nc1nnc(SCC(=O)N2CCCC2)s1,geom_drugs,True,batch1,-5.684740543365479,0.2414088100194931,1.4398928880691528,2.9854722023010254,2.8781869411468506,1.0722293853759766,1.0,0.6460495591163635,0.6521739363670349,1.0,1.8188246488571167,0.0,0.0,1.5405913591384888,0.7781766653060913,0.0,0.8211194276809692,0.0,0.0,4.0,12.0,6.0,3.0,0.1225000023841857,0.3271491825580597,-5.684740543365479
DWMUFSGXDMYDJN-UHFFFAOYSA-N,DWMUFSGXDMYDJN,CN1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2)CC1,geom_drugs,True,batch1,-5.882087707519531,0.2908097207546234,2.023884534835815,2.857680320739746,2.9090936183929443,1.0908100605010986,1.0,1.0,0.6521739363670349,1.0,2.029866933822632,0.0,0.1108069941401481,4.1453776359558105,0.6431896090507507,0.1385490745306015,0.4153191447257995,0.0,0.0,10.0,21.0,4.0,3.0,0.0,0.1454111337661743,-5.882087707519531
DXHQOEXYYLJONN-UHFFFAOYSA-N,DXHQOEXYYLJONN,Cn1c(N)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.341856479644775,0.2125387787818908,5.2598371505737305,6.2921552658081055,1.8355934619903564,0.982365608215332,0.8591036200523376,0.5463443398475647,0.4347825944423675,1.0,1.7990630865097046,0.0,1.4109842183529508e-08,10.742003440856934,0.0,0.0423075221478939,0.6844561100006104,0.0,0.0,3.0,10.0,3.0,0.0,0.4745000004768371,0.1812734901905059,-5.341856479644775
DXIMYKQTORJPML-LRFXARPXSA-N,DXIMYKQTORJPML,Cc1cc(=O)[nH]c(N/N=C2/CCCC/C2=C\c2ccccc2)n1,geom_drugs,True,batch1,-5.478281021118164,0.2276017963886261,3.983583450317383,3.358137607574463,0.7638573050498962,1.0426379442214966,0.9001225829124451,0.5463443398475647,0.47826087474823,0.0,2.172358989715576,0.0,0.0,2.3900272846221924,0.0,0.0,0.6746640801429749,0.0,0.0,8.0,10.0,5.0,0.0,0.1689999997615814,0.1850984245538711,-5.478281021118164
DXJJVFRKUDWIKA-UHFFFAOYSA-N,DXJJVFRKUDWIKA,CCNc1cc2oc(=O)c(CN3CCOCC3)c(C)c2cc1C,geom_drugs,True,batch1,-5.804110050201416,0.2689139544963836,0.7171535491943359,1.5782405138015747,2.991142988204956,1.0842150449752808,1.0,1.0,0.739130437374115,0.0,2.194812536239624,0.0,0.0396043956279754,3.026228666305542,0.0,0.0798090174794197,0.3860316276550293,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.0954741612076759,-5.804110050201416
DXLTYZIFXHMYJR-UHFFFAOYSA-N,DXLTYZIFXHMYJR,Cc1ccc(NC(=O)COc2ccc(/C(N)=N/O)cc2)cc1C,geom_drugs,True,batch1,-5.106420993804932,0.2481473237276077,0.6097906231880188,1.718664526939392,3.1755566596984863,1.0370179414749146,1.0,0.9670400023460388,0.6086956262588501,1.0,1.8994572162628167,0.0,0.0117279971018433,6.263421535491943,0.8583539724349976,0.1225007176399231,0.6036854982376099,0.0,0.0,6.0,17.0,3.0,4.0,0.3078333437442779,0.1633804589509964,-5.106420993804932
DXOUPWUEJHBEGQ-UHFFFAOYSA-N,DXOUPWUEJHBEGQ,CCCOc1ccc(NCC(=O)Nc2ccc(C)cc2C)cc1,geom_drugs,True,batch1,-5.088560581207275,0.2506932318210602,2.7891998291015625,3.831861734390259,3.40638279914856,1.104888916015625,1.0,1.0,0.6521739363670349,0.0,2.186039686203003,0.0,0.0,3.0597078800201416,0.5386382341384888,0.0,0.7945424914360046,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1598396301269531,-5.088560581207275
DXPAEQJLXNVGCJ-UHFFFAOYSA-O,DXPAEQJLXNVGCJ,Cc1nc([NH2+]CCc2ccc(F)cc2)c(C#N)c(C)c1[N+](=O)[O-],geom_drugs,True,batch1,-5.317486763000488,0.2550368309020996,1.989068865776062,3.329576253890991,2.635190486907959,1.007025122642517,1.0,1.0,0.695652186870575,0.0,2.155848979949951,0.0,0.0,6.0803070068359375,0.2383847385644912,0.0,0.7852786183357239,0.0,0.0,4.0,21.0,3.0,1.0,0.3035833239555359,0.2405178546905517,-5.317486763000488
DXTZJEWNMPTQKZ-UHFFFAOYSA-N,DXTZJEWNMPTQKZ,COc1cccc(OC)c1C(=O)NC(=S)NCc1ccccc1,geom_drugs,True,batch1,-4.923619270324707,0.2519792914390564,3.2443559169769287,4.516753196716309,2.670664548873902,1.0557419061660769,1.0,0.8714034557342529,0.5652173757553101,0.0,2.1674916744232178,0.0,0.0,5.647049427032471,0.0984091833233833,0.0,0.7911853194236755,0.0,0.0,2.0,17.0,3.0,1.0,0.0,0.2816276252269745,-4.923619270324707
DXVLIHHJXLDEQP-IAGOWNOFSA-N,DXVLIHHJXLDEQP,O=C(C1CCCCCC1)N1CC[C@@H](N2CCC(O)CC2)[C@H](O)C1,geom_drugs,True,batch1,-7.582369804382324,0.2356438636779785,3.791822910308838,4.308182239532471,1.868055820465088,1.164272427558899,1.0,1.0,0.6086956262588501,2.0,1.701426982879639,0.0,0.0121661704033613,6.190755367279053,0.4922102093696594,0.1138422563672065,0.9075933694839478,0.0,0.0,10.0,29.0,2.0,1.0,0.0267333332449197,0.279278427362442,-7.582369804382324
DXWYTMWIDYGKRH-UHFFFAOYSA-N,DXWYTMWIDYGKRH,O=c1[nH]c(SCCN2CCOCC2)nc(O)c1-c1ccccc1,geom_drugs,True,batch1,-5.062464714050293,0.2792461812496185,1.958791255950928,1.308238506317139,1.9848376512527464,1.0507526397705078,1.0,1.0,0.739130437374115,1.0,2.0593016147613525,0.0,0.0823502168059349,4.476624488830566,0.9185135364532472,0.1237698346376419,1.0,1.0,0.5752167105674744,9.0,16.0,4.0,3.0,0.2049999982118606,0.1623473316431045,-5.062464714050293
DYCHURWTNOAGFJ-UHFFFAOYSA-N,DYCHURWTNOAGFJ,O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.273138999938965,0.2698129415512085,1.004222393035889,2.641892433166504,2.587934255599976,1.092215061187744,1.0,1.0,0.782608687877655,0.0,2.166614532470703,0.0,0.0419887937605381,4.479113578796387,0.0,0.1264166235923767,0.5282576680183411,0.0,0.0,7.0,26.0,4.0,0.0,0.0,0.1899802237749099,-5.273138999938965
DYCKZIOBENGQCS-UHFFFAOYSA-N,DYCKZIOBENGQCS,O=C(CCCc1ccccc1)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch1,-5.634177684783936,0.2571193277835846,1.503951907157898,2.901923179626465,3.0665395259857178,1.1600860357284546,1.0,1.0,0.695652186870575,0.0,2.1944820880889893,0.0,0.0154035678133368,5.232205390930176,0.2959358394145965,0.0865057781338691,0.6673377752304077,0.0,0.0,5.0,28.0,3.0,1.0,0.0,0.2765803933143616,-5.634177684783936
DYNOWYOCMLPEHF-UHFFFAOYSA-N,DYNOWYOCMLPEHF,Cn1cccc1CC(=O)NNC(=S)NC(=O)c1ccccc1Br,geom_drugs,True,batch1,-5.0302910804748535,0.2416610568761825,3.850328207015991,4.939631462097168,2.546090602874756,1.0643154382705688,1.0,0.7976417541503906,0.52173912525177,1.0,1.9026063680648804,0.0,0.0,3.416664361953736,0.4004134833812713,0.0,1.0,0.0,0.0,6.0,16.0,4.0,3.0,0.1684444397687912,0.1362081319093704,-5.0302910804748535
DYQPFODOIIXEME-UHFFFAOYSA-N,DYQPFODOIIXEME,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1,geom_drugs,True,batch1,-5.389436721801758,0.2380025088787078,3.946455478668213,5.104154586791992,2.038311243057251,1.0602437257766724,0.984786093235016,0.8973469734191895,0.4347825944423675,1.0,1.856005311012268,0.0,0.0,5.9805426597595215,0.1983114629983902,0.0,0.9102250933647156,0.0,0.0,7.0,18.0,1.0,0.0,0.0,0.1763318479061126,-5.389436721801758
DYTIFCLMZKNCDC-LZYBPNLTSA-N,DYTIFCLMZKNCDC,CNC(=O)N(O)C1N(/N=C/c2ccccc2O)C(=S)SC1(C)C,geom_drugs,True,batch1,-5.742498397827148,0.2107815891504287,4.055178642272949,4.482800483703613,1.2405179738998413,1.077362060546875,0.8768365383148193,0.6460495591163635,0.4347825944423675,1.0,2.060253620147705,0.0,0.0006850073696114,6.903230667114258,0.1045099422335624,0.0422371886670589,0.5687584280967712,0.0,0.0,6.0,12.0,3.0,1.0,0.2028571367263794,0.141632854938507,-5.742498397827148
DYWQXHHKCQKWGP-RMKNXTFCSA-N,DYWQXHHKCQKWGP,Nc1cccc2c1C(=O)N(C(=O)/C=C/c1ccc(F)cc1)C2=O,geom_drugs,True,batch1,-6.860627174377441,0.2476779967546463,1.2863513231277466,0.842738151550293,2.2763760089874268,0.9304085969924928,1.0,1.0,0.782608687877655,2.0,1.838221430778504,0.0,0.0,3.1488699913024902,0.50453120470047,0.0,1.0,0.0,0.0,7.0,17.0,5.0,1.0,0.3411666750907898,0.2110457420349121,-6.860627174377441
DYZYHIFBALBRLH-UHFFFAOYSA-N,DYZYHIFBALBRLH,CCCCc1ccc(NC(=S)NCCc2ccc(F)cc2)cc1,geom_drugs,True,batch1,-5.097569942474365,0.2504332363605499,3.083559989929199,3.8586390018463135,3.230581283569336,1.1254193782806396,1.0,1.0,0.5652173757553101,0.0,2.170283079147339,0.0,0.0,4.557984352111816,0.2681848108768463,0.0,1.0,0.0,0.0,8.0,22.0,1.0,2.0,0.0,0.1748293787240982,-5.097569942474365
DZDNYTAFVNOKBX-UHFFFAOYSA-N,DZDNYTAFVNOKBX,COC1=C(Nc2ccccc2OC)C(=O)c2ccccc2C1=O,geom_drugs,True,batch1,-6.481268882751465,0.2477175891399383,1.3937757015228271,2.744464874267578,3.021524429321289,0.9827097058296204,1.0,1.0,0.782608687877655,1.0,1.869630694389344,0.0,0.0,2.273446559906006,0.0037317373789846,0.0,0.6174940466880798,0.0,0.0,5.0,21.0,4.0,1.0,0.0617333315312862,0.2428051531314849,-6.481268882751465
DZFDSUCSISKGBN-UHFFFAOYSA-N,DZFDSUCSISKGBN,N#Cc1ccsc1NC(=O)CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch1,-6.322758197784424,0.2711075842380523,3.770066738128662,2.436230659484864,2.134751319885254,1.0523583889007568,1.0,1.0,0.5652173757553101,2.0,1.915756106376648,0.0,0.0866409391164779,2.576862096786499,0.9261089563369752,0.095473401248455,1.0,2.0,1.931712985038757,11.0,23.0,2.0,3.0,0.0,0.1190810948610305,-6.322758197784424
DZIWULKUNIZNMX-UHFFFAOYSA-N,DZIWULKUNIZNMX,CCOC(=O)c1[nH]c2ccc(Cl)cc2c1N=NN1CCSCC1,geom_drugs,True,batch1,-4.8683180809021,0.1991398632526397,5.131478309631348,5.2831902503967285,1.0946897268295288,1.0611326694488523,0.8169792294502258,0.7554835677146912,0.4347825944423675,1.0,1.7370803356170654,0.0,0.0069369599223136,5.959796905517578,0.4543730318546295,0.0465712510049343,0.6332566738128662,0.0,0.0,1.0,12.0,1.0,1.0,0.0279166661202907,0.2212174534797668,-4.8683180809021
DZQLGGPBOAWSRD-UHFFFAOYSA-N,DZQLGGPBOAWSRD,COc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1,geom_drugs,True,batch1,-5.890997409820557,0.2451891154050827,1.784098982810974,2.833841562271118,3.3770220279693604,1.1116559505462646,1.0,1.0,0.695652186870575,1.0,2.020758628845215,0.0,0.0102092670276761,4.941908836364746,0.2097784578800201,0.0435977131128311,0.4611961841583252,0.0,0.0,6.0,23.0,5.0,2.0,0.0,0.1497720181941986,-5.890997409820557
DZXHEXLMMNHIPC-UHFFFAOYSA-N,DZXHEXLMMNHIPC,O=C(NCN1CCN(c2ccccc2F)CC1)c1cccnc1,geom_drugs,True,batch1,-7.222525119781494,0.2920452356338501,3.2680649757385254,4.027228355407715,2.869215250015259,1.0193835496902466,1.0,1.0,0.5652173757553101,1.0,1.9509412050247192,0.0,0.1067358329892158,4.255147457122803,0.4267809391021728,0.1409902870655059,1.0,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.170501559972763,-7.222525119781494
DZXIWCUSUAMRRL-UHFFFAOYSA-N,DZXIWCUSUAMRRL,CC(Nc1cccc(F)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,geom_drugs,True,batch1,-6.033336639404297,0.2342135310173034,2.0739824771881104,2.3874776363372803,1.6611597537994385,1.0167741775512695,1.0,0.8454599976539612,0.6521739363670349,2.0,2.001697540283203,0.0,0.0,3.5221152305603027,0.4136916995048523,0.0,0.7175658345222473,1.0,0.97848641872406,9.0,15.0,5.0,2.0,0.5734722018241882,0.3126250505447387,-6.033336639404297
FAHFWVQLXYXQJA-UHFFFAOYSA-N,FAHFWVQLXYXQJA,O=C(NCC1CCCO1)c1cccnc1Nc1ccccc1F,geom_drugs,True,batch1,-5.20828914642334,0.1999778300523758,4.742243766784668,3.967859268188477,0.2065619230270385,1.0068817138671875,0.8197116851806641,0.6707769632339478,0.4347825944423675,1.0,2.084459066390991,0.0,0.0,5.260236740112305,0.5548903942108154,0.0,0.6519619822502136,1.0,0.6736277937889099,9.0,11.0,2.0,2.0,0.0216666664928197,0.1926086843013763,-5.20828914642334
FAJYEVKVSCTNFT-UHFFFAOYSA-N,FAJYEVKVSCTNFT,S=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.741133689880371,0.2407076209783554,3.211879014968872,4.311286926269531,3.141231775283813,1.1039713621139526,1.0,1.0,0.5652173757553101,1.0,1.9106757640838623,0.0,0.0,5.210146427154541,0.1685937345027923,0.0,0.3896105587482452,0.0,0.0,2.0,22.0,3.0,2.0,0.0,0.1041018962860107,-5.741133689880371
FASAGEUJTYPSKH-UHFFFAOYSA-N,FASAGEUJTYPSKH,NNC(=O)C(Cc1ccc(O)cc1)N1Cc2ccccc2C1=O,geom_drugs,True,batch1,-7.574867248535156,0.2354365438222885,1.9794597625732424,3.218388557434082,2.7217040061950684,1.0027813911437988,1.0,1.0,0.739130437374115,2.0,1.7716314792633057,0.0,0.0,8.595163345336914,0.311926931142807,0.0,0.7049432396888733,0.0,0.0,3.0,21.0,5.0,1.0,0.4952777922153473,0.147414356470108,-7.574867248535156
FAVKHRKHVZMCLZ-OBGWFSINSA-N,FAVKHRKHVZMCLZ,CCOC(=O)/C(=N\Nc1ccccc1)S(=O)(=O)c1ccccc1,geom_drugs,True,batch1,-2.908039808273315,0.197795495390892,5.166704177856445,4.92039155960083,0.6011656522750854,1.030738353729248,0.7415453791618347,0.424764335155487,0.3913043439388275,0.0,2.109908103942871,0.0,0.0203778259456157,3.851960897445679,0.0,0.0453249551355838,0.7314389944076538,0.0,0.0,4.0,9.0,4.0,0.0,0.2758888900279999,0.2036793977022171,-2.908039808273315
FBBFGAKNXBWOEG-UHFFFAOYSA-N,FBBFGAKNXBWOEG,C=CCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,geom_drugs,True,batch1,-5.844671249389648,0.2520673274993896,3.1259264945983887,2.432535648345948,2.3278615474700928,1.07802152633667,1.0,0.94516521692276,0.6086956262588501,1.0,2.077629327774048,0.0,0.0240460038185119,5.882274627685547,0.5656931400299072,0.1452735215425491,0.0931151583790779,0.0,0.0,6.0,18.0,4.0,3.0,0.0491111129522323,0.2054279148578643,-5.844671249389648
FBDXJTMJDJGBLQ-UHFFFAOYSA-N,FBDXJTMJDJGBLQ,Cc1ccccc1NC(=S)N1CCN(c2ccccc2Cl)CC1,geom_drugs,True,batch1,-6.733274459838867,0.2406226843595504,3.388211965560913,2.837149858474731,0.9842002987861632,1.1096487045288086,1.0,1.0,0.6086956262588501,1.0,2.0483763217926025,0.0,0.0,4.750904560089111,0.4733805060386657,0.0,0.7749078869819641,1.0,0.5637284517288208,7.0,24.0,2.0,3.0,0.0,0.155338779091835,-6.733274459838867
FBJIYAPAYNWPNN-UHFFFAOYSA-N,FBJIYAPAYNWPNN,CN(Cc1cn(C)nc1-c1ccccc1F)CC1CCCCO1,geom_drugs,True,batch1,-5.798957347869873,0.2476353198289871,4.060111045837402,3.873266696929932,2.837432146072388,1.086767077445984,1.0,0.9439491033554076,0.5652173757553101,1.0,2.082096099853516,0.0,0.0146707324311137,5.974543571472168,0.3126628994941711,0.1005220636725425,0.1988633424043655,0.0,0.0,4.0,17.0,2.0,0.0,0.0,0.15729720890522,-5.798957347869873
FBMFTEOUAOEHTL-UHFFFAOYSA-N,FBMFTEOUAOEHTL,Clc1ccccc1CN1CCN(CCCc2ccccc2)CC1,geom_drugs,True,batch1,-5.670086860656738,0.2934737503528595,3.50154185295105,4.45480489730835,2.7411365509033203,1.144516110420227,1.0,1.0,0.6086956262588501,0.0,2.3549036979675293,0.0,0.095996968448162,2.3392958641052246,0.7843788862228394,0.115528754889965,1.0,0.0,0.0,7.0,25.0,2.0,1.0,0.0,0.1232241913676261,-5.670086860656738
FBODAPOHPFTVSK-XDHOZWIPSA-N,FBODAPOHPFTVSK,CCN(CC)c1ccc(C(=O)c2cnc(/N=C/N(C)C)s2)cc1,geom_drugs,True,batch1,-5.428830623626709,0.2797964513301849,0.8496578931808472,1.1945134401321411,3.3014187812805176,1.1130609512329102,1.0,0.86733478307724,0.6086956262588501,0.0,2.2142558097839355,0.0,0.0649338662624359,5.075956344604492,0.3347105681896209,0.1565181910991668,1.0,0.0,0.0,2.0,15.0,3.0,1.0,0.0,0.2041852176189422,-5.428830623626709
FBRUCPZAISLOOV-UHFFFAOYSA-N,FBRUCPZAISLOOV,O=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.609572410583496,0.2525642216205597,3.548163414001465,2.068962574005127,1.18998122215271,1.0778781175613403,1.0,1.0,0.6086956262588501,1.0,1.928825616836548,0.0,0.0251417476683855,4.672552585601807,0.8276343941688538,0.0432342328131198,0.3428375720977783,2.0,1.8524329662323,10.0,27.0,2.0,2.0,0.0,0.2486337721347808,-5.609572410583496
FBUWLBDDKJQKAL-UHFFFAOYSA-O,FBUWLBDDKJQKAL,O=C(NC12CC3CC(CC(C3)C1)C2)OCC[NH2+]C1CCCCC1,geom_drugs,True,batch1,-6.129053115844727,0.2432173490524292,3.610850095748901,4.09625768661499,2.140712022781372,1.154408574104309,1.0,1.0,0.6086956262588501,1.0,2.075848340988159,0.0,0.0066694938577711,5.911288261413574,0.2564654052257538,0.0838024541735649,1.0,0.0,0.0,13.0,27.0,3.0,2.0,0.0,0.362943947315216,-6.129053115844727
FBVHDEZSPHJPEE-UHFFFAOYSA-N,FBVHDEZSPHJPEE,O=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)CCN2CCCCl,geom_drugs,True,batch1,-6.621801853179932,0.2422151118516922,0.5499958992004395,1.5705838203430176,3.395782947540283,1.0501505136489868,1.0,1.0,0.739130437374115,1.0,1.83904767036438,0.0,0.0,2.710651636123657,0.5775328278541565,0.0,0.7443434596061707,0.0,0.0,5.0,24.0,3.0,1.0,0.0143999997526407,0.1408720165491104,-6.621801853179932
FCHNELCENSWOQH-GZTJUZNOSA-N,FCHNELCENSWOQH,CCCOc1ccc(/C=N/Nc2cccc([N+](=O)[O-])c2)c(O)c1,geom_drugs,True,batch1,-5.68394136428833,0.2547888457775116,0.9807242155075072,2.3779397010803223,2.53124737739563,1.0098063945770264,1.0,0.9929835200309752,0.6521739363670349,0.0,2.1004064083099365,0.0,0.0,2.625922918319702,0.6179141998291016,0.0,0.3678618967533111,0.0,0.0,2.0,18.0,4.0,2.0,0.3522857129573822,0.1883551627397537,-5.68394136428833
FCHYFHCFNJHKEV-UHFFFAOYSA-N,FCHYFHCFNJHKEV,Cn1c(N)c(C(=O)COC(=O)Cc2ccsc2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.688088417053223,0.2643457949161529,1.7284637689590454,3.184354543685913,2.585890769958496,1.0053333044052124,1.0,0.9410965442657472,0.739130437374115,1.0,1.853702425956726,0.0,0.0425617396831512,3.5313560962677,0.4335103332996368,0.0437462069094181,0.5522558689117432,0.0,0.0,5.0,16.0,5.0,2.0,0.5561458468437195,0.2405679821968078,-5.688088417053223
FCNCTTFQGYELRG-UHFFFAOYSA-O,FCNCTTFQGYELRG,CCOC(=O)N1CCN(C(=O)C[NH2+]C2CCCCCCC2)CC1,geom_drugs,True,batch1,-6.140443325042725,0.2625775039196014,0.293533444404602,1.8143686056137085,3.2536401748657227,1.178064465522766,1.0,1.0,0.695652186870575,0.0,2.2132132053375244,0.0,0.0276852138340473,1.7590949535369873,0.2827245891094208,0.0930463224649429,0.4352379739284515,0.0,0.0,6.0,26.0,6.0,4.0,0.1076666638255119,0.1360787749290466,-6.140443325042725
FCOPMRBNESHYJK-VBKFSLOCSA-N,FCOPMRBNESHYJK,COc1cc2c(cc1OC)/C(=C/C(=O)c1ccccc1)NCC2,geom_drugs,True,batch1,-5.428749084472656,0.2440288513898849,4.337706089019775,5.13577938079834,1.6677870750427246,1.0295627117156982,0.962864339351654,0.8195165395736694,0.47826087474823,0.0,2.1035971641540527,0.0,0.0,3.193577766418457,0.0,0.0,0.0524554476141929,0.0,0.0,6.0,15.0,2.0,1.0,0.0,0.3596479594707489,-5.428749084472656
FDEKAHRUVFUIMH-BUHFOSPRSA-N,FDEKAHRUVFUIMH,COc1ccc(Oc2ccc(N/C=C3\CCCC3=O)cc2)cc1,geom_drugs,True,batch1,-6.986038684844971,0.2426382899284362,0.1558983922004699,1.786874294281006,3.395982503890991,1.035068154335022,1.0,1.0,0.695652186870575,2.0,1.650214433670044,0.0,0.0214623697102069,5.524694919586182,0.0,0.1657531857490539,0.5513699650764465,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.2572345435619354,-6.986038684844971
FDEKAHRUVFUIMH-YPKPFQOOSA-N,FDEKAHRUVFUIMH,COc1ccc(Oc2ccc(N/C=C3/CCCC3=O)cc2)cc1,geom_drugs,True,batch1,-6.986038684844971,0.2427389025688171,0.1558983922004699,1.786874294281006,3.395982503890991,1.033347725868225,1.0,1.0,0.695652186870575,2.0,1.650214433670044,0.0,0.0214623697102069,5.524694919586182,0.0,0.1657531857490539,0.5513699650764465,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.2572345435619354,-6.986038684844971
FDIUNSYYXAJOKM-UHFFFAOYSA-N,FDIUNSYYXAJOKM,Cc1ccccc1C(=O)Nc1ccc(N2CCCCCC2)cc1,geom_drugs,True,batch1,-5.591452121734619,0.2409093677997589,1.614676594734192,2.9720876216888428,2.103623151779175,1.0926451683044434,1.0,1.0,0.6521739363670349,1.0,1.8502496480941768,0.0,0.0,4.32872486114502,0.3892897367477417,0.0,0.2164214998483657,0.0,0.0,9.0,21.0,3.0,2.0,0.0,0.1401234418153762,-5.591452121734619
FDLNQLMGCVOTAT-UHFFFAOYSA-N,FDLNQLMGCVOTAT,CC1CCc2c(sc3ncnc(NCCN4CCOCC4)c23)C1,geom_drugs,True,batch1,-4.267489910125732,0.1934173554182052,5.229833602905273,5.729342460632324,1.0017380714416504,1.0983226299285889,0.8495286703109741,0.8495286703109741,0.3478260934352875,2.0,1.9000706672668457,0.0,0.0005170652875676,7.557808399200439,0.0820922702550888,0.1192454993724823,0.7320500612258911,0.0,0.0,3.0,18.0,0.0,1.0,0.0,0.120810329914093,-4.267489910125732
FDMFBLYSQABNAE-UHFFFAOYSA-N,FDMFBLYSQABNAE,N#Cc1c(NC(=S)NC(=O)C2CCCC2)sc2c1CCCCC2,geom_drugs,True,batch1,-4.304524421691895,0.2406226843595504,3.9847872257232666,4.460339069366455,1.2391852140426636,1.1096487045288086,1.0,0.8235852122306824,0.52173912525177,1.0,2.050241470336914,0.0,0.0,2.827047109603882,0.7264787554740906,0.0,0.7277153730392456,0.0,0.0,9.0,16.0,3.0,2.0,0.0615000016987323,0.1099100410938263,-4.304524421691895
FDWGGRWUHUOODU-UHFFFAOYSA-N,FDWGGRWUHUOODU,CC1CCCCC1N1CN=C(Nc2nc3ccccc3s2)NC1,geom_drugs,True,batch1,-5.140384674072266,0.2700517475605011,3.07669448852539,3.3242392539978027,1.544092059135437,1.0840142965316772,1.0,1.0,0.6521739363670349,0.0,2.196300745010376,0.0,0.0421222671866416,3.550537347793579,0.4836102128028869,0.0434363037347793,0.7844387888908386,0.0,0.0,10.0,28.0,4.0,0.0,0.0,0.1748758405447006,-5.140384674072266
FDXOUXOZJCFNKJ-UHFFFAOYSA-N,FDXOUXOZJCFNKJ,OCCC1CN(C2CSCCSC2)CCN1Cc1ccccc1,geom_drugs,True,batch1,-6.005889892578125,0.3012496531009674,3.2751357555389404,2.44614315032959,1.2893341779708862,1.194494605064392,1.0,1.0,0.5652173757553101,1.0,1.88017213344574,0.0,0.1359377950429916,3.54205060005188,0.7847995758056641,0.1399726569652557,0.773037314414978,0.0,0.0,6.0,24.0,2.0,2.0,0.0,0.0715848207473754,-6.005889892578125
FDYDPDYKMFTSJH-UHFFFAOYSA-N,FDYDPDYKMFTSJH,Cc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCCCC3)cnc12,geom_drugs,True,batch1,-7.459433078765869,0.3056455850601196,0.4713877737522125,2.120722532272339,2.999945640563965,1.0463656187057495,1.0,0.9929835200309752,0.695652186870575,1.0,1.911514163017273,0.0,0.1405710726976394,2.882448434829712,0.4689737856388092,0.1441598832607269,0.9653544425964355,0.0,0.0,7.0,18.0,5.0,2.0,0.0,0.1438759863376617,-7.459433078765869
FDYPBYQEBCFWLS-UHFFFAOYSA-O,FDYPBYQEBCFWLS,O=S(=O)(c1ccccc1)N1CC[NH+](CC2CC3C=CC2C3)CC1,geom_drugs,True,batch1,-6.142700672149658,0.2625154256820678,2.202722311019897,3.3465847969055176,2.364790678024292,1.1106523275375366,1.0,1.0,0.695652186870575,0.0,2.216114997863769,0.0,0.0264594610780477,4.74379825592041,0.0,0.0960231348872184,0.8159082531929016,0.0,0.0,7.0,24.0,4.0,1.0,0.0,0.1493622958660125,-6.142700672149658
FEAUMMRRQSYHNA-UHFFFAOYSA-N,FEAUMMRRQSYHNA,Cc1cc(C)c2c(CN3CC(C)OC(C)C3)cc(=O)oc2c1C,geom_drugs,True,batch1,-4.127136707305908,0.25391885638237,4.675421714782715,5.611291885375977,2.7768261432647705,1.0996989011764526,1.0,0.8795408606529236,0.3913043439388275,0.0,2.309247732162476,0.0,0.0069788470864295,5.704587459564209,0.1341448575258255,0.0669717192649841,0.7470465898513794,0.0,0.0,7.0,21.0,2.0,1.0,0.0,0.1871163547039032,-4.127136707305908
FEEBVMWXLMFHPL-VAWYXSNFSA-N,FEEBVMWXLMFHPL,CN(C)C(CNC(=O)/C=C/c1cccc(Cl)c1)c1ccccc1,geom_drugs,True,batch1,-5.106824398040772,0.272756963968277,0.895002007484436,2.066845417022705,3.3873989582061768,1.1119426488876345,1.0,1.0,0.6086956262588501,0.0,2.287644147872925,0.0,0.0492575354874134,4.222823619842529,0.1341971307992935,0.1279643177986145,1.0,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.1256514638662338,-5.106824398040772
FEECDOSESTYDCV-UHFFFAOYSA-N,FEECDOSESTYDCV,CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(=O)n(C)n2)n1,geom_drugs,True,batch1,-5.90736722946167,0.2491355240345001,2.218402147293091,3.592650890350342,2.4267771244049072,1.0476845502853394,1.0,0.7198113203048706,0.695652186870575,2.0,1.834163308143616,0.0,0.0373526476323604,2.815601825714112,0.6317886114120483,0.0387582741677761,0.5791630744934082,0.0,0.0,1.0,12.0,8.0,3.0,0.6940740942955017,0.358763575553894,-5.90736722946167
FEFRQEJDOQPWCI-UHFFFAOYSA-N,FEFRQEJDOQPWCI,O=C(NCCCN1CCOCC1)c1c(F)c(F)c(F)c(F)c1F,geom_drugs,True,batch1,-5.210679531097412,0.2953954637050628,0.7292205095291138,1.9784983396530151,2.989431142807007,0.9605161547660828,1.0,1.0,0.6521739363670349,0.0,2.100293159484864,0.0,0.0761353448033332,4.358451843261719,0.3814908862113952,0.1064861789345741,0.1926960051059723,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1370127499103546,-5.210679531097412
FEFSBCOGLZFWQU-UHFFFAOYSA-N,FEFSBCOGLZFWQU,Cc1ccc(NC2CCCN(C(=O)C3CCCCC3)C2)cc1C,geom_drugs,True,batch1,-6.096292018890381,0.2401967793703079,3.536722421646118,3.5233733654022217,0.8404139876365662,1.158193588256836,1.0,1.0,0.6521739363670349,1.0,2.0372471809387207,0.0,0.0,2.441091537475586,0.0,0.0,0.6678521037101746,0.0,0.0,10.0,29.0,3.0,2.0,0.0,0.123970128595829,-6.096292018890381
FEKNNLZLKBTJQJ-UHFFFAOYSA-N,FEKNNLZLKBTJQJ,CCc1nc(NCCN2CCOCC2)c(C#N)c2c1CCCC2,geom_drugs,True,batch1,-5.468905925750732,0.2667185366153717,1.1484696865081787,2.637023448944092,2.9592056274414062,1.1135483980178833,1.0,1.0,0.8260869383811951,0.0,2.2020695209503174,0.0,0.035886000841856,1.026988506317139,0.9063043594360352,0.1168442741036415,1.0,0.0,0.0,10.0,26.0,5.0,3.0,0.0196666661649942,0.1571714580059051,-5.468905925750732
FEOPHKIAPXXDQZ-UHFFFAOYSA-N,FEOPHKIAPXXDQZ,CSc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,-5.219201564788818,0.2788489758968353,3.98864221572876,2.872758388519287,0.1765357851982116,1.1414480209350586,1.0,1.0,0.52173912525177,0.0,2.219260931015014,0.0,0.0634504482150077,2.749796390533448,0.2625267207622528,0.1334967613220214,0.5225014090538025,0.0,0.0,6.0,22.0,2.0,2.0,0.0,0.1164499819278717,-5.219201564788818
FEQZWDMRVRMZPD-UHFFFAOYSA-N,FEQZWDMRVRMZPD,Cc1nc(NC(=S)NC(=O)c2ccccc2)sc1C(=O)N(C)C,geom_drugs,True,batch1,-5.100966453552246,0.2519024908542633,3.1178407669067383,4.182841777801514,2.739127397537231,1.0576918125152588,1.0,0.8235852122306824,0.6086956262588501,0.0,2.1158089637756348,0.0,0.0,1.706457018852234,0.448434978723526,0.0,0.740326464176178,0.0,0.0,9.0,16.0,5.0,2.0,0.1990277767181396,0.1777517646551132,-5.100966453552246
FESXEPQLEPYLGZ-UHFFFAOYSA-N,FESXEPQLEPYLGZ,CN1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1,geom_drugs,True,batch1,-7.070768356323242,0.2635519802570343,0.7412182092666626,2.4203860759735107,3.1847047805786133,1.01531183719635,1.0,1.0,0.8260869383811951,0.0,2.232906579971313,0.0,0.0204954780638217,4.91366720199585,0.1073261871933937,0.0854144394397735,0.215170219540596,0.0,0.0,6.0,23.0,5.0,1.0,0.0186111107468605,0.097895398736,-7.070768356323242
FEVLVPDPWRAHDH-UHFFFAOYSA-O,FEVLVPDPWRAHDH,CCCCNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,-5.83164119720459,0.2606528103351593,3.0673184394836426,3.393905639648437,1.8165483474731443,1.137118220329285,1.0,1.0,0.6086956262588501,1.0,1.910318613052368,0.0,0.045164730399847,4.567553043365479,0.0,0.1441730111837387,1.0,0.0,0.0,7.0,24.0,3.0,5.0,0.0,0.1495686173439026,-5.83164119720459
FEYAYFUGSRBYHD-UHFFFAOYSA-N,FEYAYFUGSRBYHD,Cc1nc(/C(N)=N/OC(=O)c2cccc(Cl)c2)c(C(F)(F)F)o1,geom_drugs,True,batch1,-4.900817394256592,0.2785634100437164,2.739694833755493,3.085169076919556,1.3366669416427612,0.937863826751709,1.0,0.845880389213562,0.695652186870575,0.0,2.1388258934021,0.0,0.0283070243895053,3.354422807693481,0.4657071530818939,0.0284762848168611,0.7488055229187012,1.0,0.4017370939254761,7.0,15.0,5.0,3.0,0.4265277683734894,0.5977987051010132,-4.900817394256592
FEZXFBBKVKXGCH-UHFFFAOYSA-N,FEZXFBBKVKXGCH,OCCN1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1,geom_drugs,True,batch1,-5.126924514770508,0.2708678841590881,3.5649354457855225,2.579132556915283,1.2351789474487305,1.002867341041565,1.0,1.0,0.52173912525177,1.0,1.9561620950698853,0.0,0.0565326772630214,2.6676008701324463,0.6671589016914368,0.0606840588152408,0.8262513279914856,0.0,0.0,8.0,23.0,3.0,3.0,0.0,0.11419028788805,-5.126924514770508
FFAINGUAPNUNTI-UHFFFAOYSA-N,FFAINGUAPNUNTI,CC1C(=O)C(C)C(c2ccc(Br)cc2)NC1c1ccc(Br)cc1,geom_drugs,True,batch1,-5.097382068634033,0.2909716367721557,4.17340898513794,2.863176345825196,0.2332503944635391,1.1372616291046145,1.0,1.0,0.47826087474823,1.0,1.6604195833206177,0.0,0.112542450428009,2.7378275394439697,0.9042734503746032,0.1187156736850738,1.0,0.0,0.0,8.0,19.0,1.0,1.0,0.0,0.1013233885169029,-5.097382068634033
FFFWFAUFYUNHEL-UHFFFAOYSA-N,FFFWFAUFYUNHEL,Cc1[nH]nc2c1C(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2,geom_drugs,True,batch1,-5.971925735473633,0.2326076328754425,3.8280322551727295,4.264381408691406,1.383621096611023,1.0419211387634275,1.0,1.0,0.6086956262588501,2.0,1.7425073385238647,0.0,0.0,4.063048839569092,0.3951770961284637,0.0,1.0,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.2266736924648285,-5.971925735473633
FFJXNBUWSZVOJO-UHFFFAOYSA-N,FFJXNBUWSZVOJO,O=C(COc1ccccc1)NC(=S)Nc1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,-4.900826454162598,0.2470787465572357,1.221177577972412,2.500723361968994,3.2372589111328125,0.9877562522888184,1.0,0.86733478307724,0.6521739363670349,1.0,2.021083354949951,0.0,0.0,6.857081890106201,0.0892176106572151,0.0,0.7761313319206238,0.0,0.0,6.0,15.0,4.0,2.0,0.3190476298332214,0.2599425315856933,-4.900826454162598
FFLCRKJJZLESPV-UHFFFAOYSA-N,FFLCRKJJZLESPV,CCOc1ccc(NC(=O)CSc2n[nH]c(N)n2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-5.669321537017822,0.2371138036251068,3.2052013874053955,1.955195665359497,1.7077999114990234,0.9874695539474488,1.0,0.520400881767273,0.5652173757553101,2.0,1.959302306175232,0.0,0.0,4.4793782234191895,0.8378113508224487,0.0,0.4747068583965301,0.0,0.0,5.0,9.0,6.0,3.0,0.8906000256538391,0.2504357993602752,-5.669321537017822
FFMOWDZIMRDEOT-UHFFFAOYSA-N,FFMOWDZIMRDEOT,CCCCN1C2CCCC1CC(NC(=O)c1cccc(Cl)c1)C2,geom_drugs,True,batch1,-5.556633949279785,0.277518481016159,1.7290184497833252,2.78737473487854,2.159908056259156,1.152745485305786,1.0,1.0,0.6521739363670349,1.0,2.089641809463501,0.0,0.0828741490840911,3.4758121967315674,0.6697656512260437,0.0844653397798538,1.0,0.0,0.0,9.0,24.0,3.0,2.0,0.0,0.1495870947837829,-5.556633949279785
FFQMMDYHFSGRDV-UHFFFAOYSA-N,FFQMMDYHFSGRDV,COc1ccccc1NC1=C(Cl)C(=O)N(C2CCCCC2)C1=O,geom_drugs,True,batch1,-6.403919696807861,0.2520035803318023,1.88546085357666,1.4894105195999146,2.1576764583587646,1.0551397800445557,1.0,1.0,0.739130437374115,0.0,2.15379285812378,0.0,0.0,1.3112637996673584,0.6759740114212036,0.0,0.850446343421936,0.0,0.0,4.0,25.0,4.0,2.0,0.0,0.1392121464014053,-6.403919696807861
FFSNUKNGCWRONA-UHFFFAOYSA-N,FFSNUKNGCWRONA,COc1cc(S(=O)(=O)N2CCCN(C)CC2)ccc1NC(C)=O,geom_drugs,True,batch1,-6.253291130065918,0.3027640283107757,1.6341689825057983,3.0582523345947266,2.6403920650482178,1.0948817729949951,1.0,1.0,0.695652186870575,0.0,2.221294641494751,0.0,0.1153293773531913,3.91353440284729,0.4550588726997375,0.1309839785099029,0.4392591118812561,0.0,0.0,11.0,24.0,4.0,1.0,0.1804761886596679,0.1658122986555099,-6.253291130065918
FFZYPUYWTIIDEL-UHFFFAOYSA-N,FFZYPUYWTIIDEL,O=C(NC1CC2CCC1C2)c1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,-5.355493068695068,0.3133051991462707,1.472514033317566,2.63587498664856,2.930564641952514,1.0977777242660522,1.0,1.0,0.6086956262588501,0.0,2.156153440475464,0.0,0.1388732492923736,2.800677537918091,0.3399580121040344,0.1445212066173553,1.0,0.0,0.0,8.0,22.0,3.0,3.0,0.0,0.0869625732302665,-5.355493068695068
FGJZICKBPOSOPE-UHFFFAOYSA-N,FGJZICKBPOSOPE,CN(C(=O)CSc1nnc(-c2ccco2)n1N)C1CCCCC1,geom_drugs,True,batch1,-6.055436134338379,0.2413546591997146,0.3848097622394562,2.020737171173096,3.106790542602539,1.074093222618103,1.0,0.8454599976539612,0.739130437374115,1.0,1.7778682708740234,0.0,0.0,1.153957486152649,0.8379896283149719,0.0,1.0,0.0,0.0,7.0,16.0,7.0,3.0,0.503000020980835,0.1928945779800415,-6.055436134338379
FGMCJMDGJQHGCR-UHFFFAOYSA-N,FGMCJMDGJQHGCR,Cc1c(Cl)cccc1NC(=S)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-6.039466857910156,0.240879014134407,2.993859052658081,3.3224942684173584,1.291317582130432,1.0941935777664185,1.0,1.0,0.6086956262588501,1.0,2.0356876850128174,0.0,0.0,4.569271564483643,0.3611652851104736,0.0,0.5940180420875549,0.0,0.0,4.0,23.0,4.0,3.0,0.0,0.0977671444416046,-6.039466857910156
FGOJHMDFUSTTDJ-UHFFFAOYSA-N,FGOJHMDFUSTTDJ,COc1ccc(C(=O)NC(=S)Nc2cccnc2)cc1[N+](=O)[O-],geom_drugs,True,batch1,-5.415661811828613,0.2529967427253723,4.59273099899292,5.058917999267578,3.404129981994629,0.9770609140396118,0.9749765992164612,0.7457547783851624,0.52173912525177,1.0,2.011571884155273,0.0,0.023917157202959,2.642995595932007,0.0,0.0516921915113925,0.5259045958518982,0.0,0.0,2.0,14.0,4.0,1.0,0.3865833282470703,0.1862575262784958,-5.415661811828613
FGSVPZVFUKLJGG-XDJHFCHBSA-N,FGSVPZVFUKLJGG,CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CC(C)OC(C)C1,geom_drugs,True,batch1,-4.420455932617188,0.2664875984191894,2.881798267364502,3.8841538429260254,2.1685433387756348,1.1205161809921265,1.0,0.9962564706802368,0.695652186870575,0.0,2.1122779846191406,0.0,0.0355601385235786,3.9165098667144775,0.3838566839694977,0.0404299944639205,0.5027822852134705,0.0,0.0,3.0,17.0,5.0,2.0,0.0438888892531394,0.2792149186134338,-4.420455932617188
FGWKCXHLWPSNSU-UHFFFAOYSA-N,FGWKCXHLWPSNSU,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(C)n1,geom_drugs,True,batch1,-4.41614294052124,0.2619381546974182,4.252090930938721,4.692246913909912,1.5257002115249634,1.0397419929504397,1.0,0.7716982960700989,0.52173912525177,0.0,2.1732633113861084,0.0,0.0204817410558462,2.6118004322052,0.0,0.0446643494069576,0.8083535432815552,0.0,0.0,6.0,15.0,4.0,2.0,0.1105333343148231,0.2469602078199386,-4.41614294052124
FGXJBGBJAVEIJE-UHFFFAOYSA-N,FGXJBGBJAVEIJE,Cc1ccccc1CN(C)CCS(=O)(=O)c1cc(Cl)ccc1Cl,geom_drugs,True,batch1,-5.242647171020508,0.2865285873413086,3.7739100456237793,4.137032985687256,1.4296752214431765,1.1344516277313232,1.0,1.0,0.52173912525177,0.0,2.2652406692504883,0.0,0.0803964063525199,4.1649932861328125,0.449194997549057,0.1014709323644638,0.9439532160758972,0.0,0.0,9.0,24.0,1.0,1.0,0.0,0.1606850922107696,-5.242647171020508
FGYXCUPPIRVGME-AWEZNQCLSA-N,FGYXCUPPIRVGME,COCCN1C(=S)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C,geom_drugs,True,batch1,-5.295523643493652,0.2430411428213119,4.7806806564331055,5.321393013000488,1.723113179206848,1.0632258653640747,1.0,0.8235852122306824,0.52173912525177,1.0,1.971450686454773,0.0,0.0029830036219209,6.437203407287598,0.343213826417923,0.0409684441983699,0.5858228206634521,0.0,0.0,4.0,16.0,3.0,2.0,0.0,0.1558862626552581,-5.295523643493652
FHCNACFDJKNIJX-UHFFFAOYSA-N,FHCNACFDJKNIJX,CN(C)P(=O)(C(=Nc1ccccc1)N1CCCC1)N1CCCC1,geom_drugs,True,batch1,-3.539624691009521,0.1779651045799255,5.513690948486328,5.897008419036865,1.2598309516906738,1.1491613388061523,0.7375573515892029,0.676061749458313,0.304347813129425,1.0,1.8796753883361816,0.0,0.0073999986052513,5.705958843231201,0.1197114884853363,0.0711353421211242,0.2812960147857666,0.0,0.0,3.0,15.0,1.0,0.0,0.0,0.4485763907432556,-3.539624691009521
FHGYJOBEMJFCCO-UHFFFAOYSA-N,FHGYJOBEMJFCCO,CN1CCN(C(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)CC1,geom_drugs,True,batch1,-6.13923978805542,0.2927880883216858,2.1622579097747803,1.8957892656326287,3.098199844360352,1.0486021041870115,1.0,1.0,0.6086956262588501,0.0,2.1837873458862305,0.0,0.0900075584650039,4.528820037841797,0.3941444754600525,0.1399568617343902,1.0,0.0,0.0,5.0,22.0,5.0,2.0,0.0,0.1385355740785598,-6.13923978805542
FHLMWTNXCBZALF-UHFFFAOYSA-N,FHLMWTNXCBZALF,CC(=O)NC(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F,geom_drugs,True,batch1,-5.94569730758667,0.2513641119003296,2.543466806411743,3.752692937850952,2.224339008331299,0.969146966934204,1.0,1.0,0.739130437374115,1.0,2.009285926818848,0.0,0.0037415334954857,2.046082258224488,0.0,0.0104387439787387,0.4506769180297851,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.2631843090057373,-5.94569730758667
FHOGTDDHTNEESA-UHFFFAOYSA-N,FHOGTDDHTNEESA,Cc1ccc(Cl)cc1NC(=O)CC1NC2CCCCC2NC1=O,geom_drugs,True,batch1,-6.893867015838623,0.2832332849502563,1.653815507888794,1.05765962600708,2.16072964668274,1.0805448293685913,1.0,1.0,0.782608687877655,2.0,1.8028652667999268,0.0,0.1156708970665931,3.393117904663086,0.9326171278953552,0.116754412651062,0.4875917732715606,1.0,0.9942846298217772,12.0,22.0,5.0,3.0,0.1704999953508377,0.1583012640476226,-6.893867015838623
FHUWTOCMPLTSLU-UHFFFAOYSA-N,FHUWTOCMPLTSLU,c1nc(NCC2(N3CCOCC3)CCCCC2)c2ccsc2n1,geom_drugs,True,batch1,-5.269852161407471,0.2434021085500717,3.69327163696289,4.63840913772583,2.0819480419158936,1.0965161323547363,0.944039225578308,0.6201061010360718,0.47826087474823,0.0,2.260648012161255,0.0,0.0145713528618216,5.113056659698486,0.2366248071193695,0.0727588832378387,0.7150927186012268,0.0,0.0,4.0,11.0,3.0,1.0,0.0,0.2840816676616668,-5.269852161407471
FHZDCQKFORAGKB-UHFFFAOYSA-N,FHZDCQKFORAGKB,Cc1cc2nnc(SCC(=O)N3C(C)CCCC3C)n2c(N)n1,geom_drugs,True,batch1,-6.276609897613525,0.2412565350532531,2.833576202392578,3.3028101921081543,1.4600738286972046,1.0776487588882446,1.0,1.0,0.695652186870575,1.0,1.8595165014266968,0.0,0.0,2.1666743755340576,0.1118135079741478,0.0,0.559508740901947,0.0,0.0,10.0,27.0,4.0,1.0,0.2800952494144439,0.158028706908226,-6.276609897613525
FIOPMBNBJLVGJI-UHFFFAOYSA-O,FIOPMBNBJLVGJI,O=C(Cc1ccccc1)N1CC[NH+](CC2CC3C=CC2C3)CC1,geom_drugs,True,batch1,-6.228967189788818,0.3031713664531708,2.04043197631836,3.491273164749145,2.812586784362793,1.112057328224182,1.0,1.0,0.695652186870575,0.0,2.2765283584594727,0.0,0.1168484687805175,3.528935432434082,0.5971430540084839,0.1200523152947425,1.0,0.0,0.0,4.0,27.0,3.0,2.0,0.0,0.1370613574981689,-6.228967189788818
FIRUZNGGHGRZPX-UHFFFAOYSA-N,FIRUZNGGHGRZPX,Cc1cccc(NS(=O)(=O)c2cc3c(cc2C)N(C)CCO3)c1,geom_drugs,True,batch1,-4.880016326904297,0.2518391013145447,3.911123991012573,4.961694717407227,2.7825162410736084,1.0593547821044922,1.0,0.9232904314994812,0.47826087474823,0.0,2.2511866092681885,0.0,0.0,5.726742267608643,0.315587043762207,0.0,0.7095152735710144,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.1863775104284286,-4.880016326904297
FIXFOSCMJBWJMJ-UHFFFAOYSA-N,FIXFOSCMJBWJMJ,CC(NC(=O)c1cccnc1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch1,-4.00852108001709,0.2392765879631042,4.812183856964111,5.870890140533447,2.3125438690185547,1.085706114768982,0.9928765296936036,0.8754721879959106,0.4347825944423675,1.0,1.82679283618927,0.0,0.0,7.560042858123779,0.0,0.0,0.2502048015594482,0.0,0.0,6.0,19.0,2.0,1.0,0.0,0.2435916662216186,-4.00852108001709
FIYVLVJYYVSCRI-UHFFFAOYSA-O,FIYVLVJYYVSCRI,FC(F)(F)c1ccc(CN2CC[NH+](Cc3ccco3)CC2)cc1,geom_drugs,True,batch1,-4.952052116394043,0.257347971200943,2.77211332321167,4.153494834899902,3.034600019454956,1.0342079401016235,1.0,1.0,0.6521739363670349,1.0,1.9882519245147705,0.0,0.0318173579871654,2.860379457473755,0.0,0.0654963701963424,0.4184630513191223,0.0,0.0,3.0,25.0,1.0,0.0,0.0,0.0886412784457206,-4.952052116394043
FJDVVSHIVWWOJV-UHFFFAOYSA-N,FJDVVSHIVWWOJV,Cc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1,geom_drugs,True,batch1,-4.742870807647705,0.2530689537525177,1.874966263771057,3.0353801250457764,2.2014451026916504,1.033548355102539,1.0,1.0,0.695652186870575,0.0,2.212008476257324,0.0,0.0,5.007142066955566,0.5440188050270081,0.0,0.8767657279968262,0.0,0.0,6.0,19.0,4.0,0.0,0.3937142789363861,0.1682718694210052,-4.742870807647705
FJJLPVNOCGEDMO-UHFFFAOYSA-N,FJJLPVNOCGEDMO,CCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)OCC)N2,geom_drugs,True,batch1,-4.765971183776856,0.2678693234920501,3.656376600265503,4.489651679992676,1.80205762386322,1.051698923110962,1.0,0.94516521692276,0.5652173757553101,0.0,2.297245740890503,0.0,0.034937560558319,4.1769537925720215,0.3005886673927307,0.0443526357412338,1.0,0.0,0.0,4.0,18.0,3.0,1.0,0.0463000014424324,0.1408624053001403,-4.765971183776856
FJLUTUDHBDVQRP-UHFFFAOYSA-N,FJLUTUDHBDVQRP,O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1C2CCCCC21,geom_drugs,True,batch1,-5.56752872467041,0.2584529817104339,2.9863357543945312,4.113836288452148,2.7492570877075195,0.9823369383811952,1.0,1.0,0.5652173757553101,0.0,2.3463029861450195,0.0,0.0015251482836902,6.590598106384277,0.0437861196696758,0.0540158487856388,0.1140007153153419,0.0,0.0,4.0,22.0,3.0,0.0,0.3745000064373016,0.1628772616386413,-5.56752872467041
FJORQYBEJOZLQP-CCEZHUSRSA-N,FJORQYBEJOZLQP,CCCCN=C(N)/C(C(=O)OCC)=C(\O)c1ccc(OC)cc1,geom_drugs,True,batch1,-4.0614190101623535,0.2207919508218765,4.114068984985352,5.142438888549805,2.4827799797058105,1.103369116783142,0.9394243955612184,0.7716982960700989,0.47826087474823,2.0,1.9554903507232664,0.0,0.0115969441831111,5.573091983795166,0.3715061843395233,0.0474005155265331,0.4966743886470794,0.0,0.0,5.0,15.0,3.0,2.0,0.2845000028610229,0.1386496722698211,-4.0614190101623535
FJPXNNYOMPXQFR-UHFFFAOYSA-N,FJPXNNYOMPXQFR,COC(=O)c1ccc(NC(=S)NCCc2cccc(C)c2)cc1,geom_drugs,True,batch1,-4.269217491149902,0.2609039545059204,2.589289903640747,0.9527522921562196,1.5126434564590454,1.0886881351470947,1.0,0.7935730814933777,0.6086956262588501,1.0,2.08467173576355,0.0,0.0442502759397029,3.771585941314697,0.4294785261154175,0.0480162352323532,0.9414235353469848,0.0,0.0,4.0,14.0,4.0,3.0,0.0,0.1892776638269424,-4.269217491149902
FJTCKNJMZQSJSY-UHFFFAOYSA-O,FJTCKNJMZQSJSY,O=C(C[NH+]1CCCC1)N1c2ccccc2C=Cc2ccccc21,geom_drugs,True,batch1,-4.489243030548096,0.2688950598239898,3.96484375,4.355092525482178,1.3633376359939575,1.04504656791687,0.9806104302406312,0.7757669687271118,0.4347825944423675,0.0,2.328129768371582,0.0,0.0473124384880065,2.05548095703125,0.0,0.1312890499830246,1.0,0.0,0.0,7.0,17.0,3.0,1.0,0.0,0.125314712524414,-4.489243030548096
FJZUZOCUFLPYJD-UHFFFAOYSA-N,FJZUZOCUFLPYJD,COc1ccc2[nH]cc(C(O)CN3CCC(C(N)=O)CC3)c2c1,geom_drugs,True,batch1,-6.826187610626221,0.2479156255722046,2.991093635559082,2.911025047302246,1.1505578756332395,1.0675842761993408,1.0,1.0,0.6521739363670349,3.0,1.9178545475006104,0.0,0.0585850998759269,3.0172572135925293,0.0,0.1181525141000747,1.0,0.0,0.0,10.0,24.0,4.0,4.0,0.3508888781070709,0.2849999070167541,-6.826187610626221
FKESSBRNPVWFLH-UHFFFAOYSA-N,FKESSBRNPVWFLH,Cc1ccc(CN2CCCC(CO)(Cc3ccccc3C)C2)s1,geom_drugs,True,batch1,-5.902573108673096,0.2808620631694793,3.125145673751831,1.907377004623413,2.107639789581299,1.163154125213623,1.0,1.0,0.6086956262588501,1.0,1.7475441694259644,0.0,0.0904181227087974,4.0044379234313965,0.7469925880432129,0.1062957048416137,0.471660315990448,0.0,0.0,14.0,30.0,1.0,2.0,0.0,0.2226092368364334,-5.902573108673096
FKHYMEGDFMPEOR-UHFFFAOYSA-N,FKHYMEGDFMPEOR,O=C(CN1CCCc2ccccc21)NCCc1ccc(F)cc1,geom_drugs,True,batch1,-5.141950607299805,0.2520481646060943,2.0689773559570312,3.114041328430176,2.066291093826294,1.0540502071380615,1.0,1.0,0.6521739363670349,0.0,2.114931583404541,0.0,0.0,3.635508298873901,0.0,0.0,0.7067934274673462,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1588873118162155,-5.141950607299805
FKMIXUABQHLYIZ-UHFFFAOYSA-N,FKMIXUABQHLYIZ,CCc1n(CC(O)COC2CCCCC2)c2ccccc2[n+]1C,geom_drugs,True,batch1,-5.8324785232543945,0.2402743697166443,3.3921635150909424,4.507020473480225,2.184953212738037,1.144630789756775,1.0,1.0,0.52173912525177,1.0,1.6566641330718994,0.0,0.0,6.96895694732666,0.0,0.0,0.1184869036078453,0.0,0.0,9.0,25.0,3.0,2.0,0.0,0.2114044576883316,-5.8324785232543945
FKMJXALNHKIDOD-LBPRGKRZSA-N,FKMJXALNHKIDOD,COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1,geom_drugs,True,batch1,-3.2608609199523926,0.2570906579494476,3.679469108581543,2.8139805793762207,0.4744531512260437,1.0965161323547363,1.0,0.6241747736930847,0.52173912525177,0.0,2.1237266063690186,0.0,0.0139010110870003,1.825607657432556,0.0,0.0445827655494213,0.5294443964958191,0.0,0.0,6.0,13.0,6.0,1.0,0.9608749747276306,0.3789647817611694,-3.2608609199523926
FLJGGKMZWAHJCQ-WOJGMQOQSA-N,FLJGGKMZWAHJCQ,Cc1nc(N/N=C/c2ccc(Br)cc2)cc(N2CCOCC2)n1,geom_drugs,True,batch1,-4.952834606170654,0.2416927814483642,4.995829582214356,5.776432991027832,2.7720947265625,1.0633978843688965,1.0,0.9232904314994812,0.5652173757553101,1.0,1.991688251495361,0.0,0.0,5.990153789520264,0.0,0.0,0.2077272087335586,0.0,0.0,6.0,19.0,4.0,1.0,0.0293333325535058,0.2787484228610992,-4.952834606170654
FLNXBVJLPJNOSI-FQEVSTJZSA-N,FLNXBVJLPJNOSI,Clc1ccc([C@@H](OCCN2CCCCC2)c2ccccc2)cc1,geom_drugs,True,batch1,-4.497757434844971,0.2442780137062072,4.3083815574646,4.199098110198975,0.9831833243370056,1.1322150230407717,0.9013687372207642,0.8454599976539612,0.4347825944423675,0.0,2.1827025413513184,0.0,0.0412589833140373,5.278414726257324,0.4326053559780121,0.1214886531233787,1.0,0.0,0.0,6.0,16.0,1.0,2.0,0.0,0.1699847280979156,-4.497757434844971
FLNXBVJLPJNOSI-UHFFFAOYSA-O,FLNXBVJLPJNOSI,Clc1ccc(C(OCC[NH+]2CCCCC2)c2ccccc2)cc1,geom_drugs,True,batch1,-4.3722662925720215,0.2798430919647217,4.045614719390869,2.901688575744629,1.6230748891830444,1.1410179138183594,1.0,0.9808375239372252,0.52173912525177,0.0,2.2718212604522705,0.0,0.0656527355313301,4.690135002136231,0.708907425403595,0.1143775433301925,0.910744845867157,0.0,0.0,4.0,17.0,1.0,2.0,0.0,0.1323620229959488,-4.3722662925720215
FLOGFNYUNFYUKB-UHFFFAOYSA-N,FLOGFNYUNFYUKB,CCN(CC)C(=S)SCC(=O)Nc1ncc2c(n1)CCCC2=O,geom_drugs,True,batch1,-5.118306636810303,0.2406411170959472,2.2772467136383057,1.3210217952728271,2.2128891944885254,1.108358383178711,1.0,0.8714034557342529,0.6521739363670349,1.0,2.080552101135254,0.0,0.0,2.404362440109253,0.2507853209972381,0.0,0.7313889861106873,0.0,0.0,10.0,17.0,4.0,0.0,0.1687777787446975,0.1685766875743866,-5.118306636810303
FLSNRHFZAAEVJQ-UHFFFAOYSA-N,FLSNRHFZAAEVJQ,CCCCn1c(N)c(NCc2ccccc2OC)c(=O)[nH]c1=O,geom_drugs,True,batch1,-6.723291397094727,0.2238447517156601,2.141225099563598,3.4815800189971924,2.65900993347168,1.0613046884536743,1.0,1.0,0.782608687877655,3.0,1.7749342918395996,0.0,0.0046168323606252,5.692023754119873,0.1974113136529922,0.0436150282621383,0.649767279624939,0.0,0.0,3.0,20.0,6.0,3.0,0.6019999980926514,0.1633940041065216,-6.723291397094727
FLULCCXCAOBRJE-UHFFFAOYSA-N,FLULCCXCAOBRJE,CCOc1ccccc1OCCOCCN1CC(C)OC(C)C1,geom_drugs,True,batch1,-4.151304244995117,0.2948218882083893,2.2175633907318115,0.8765202760696411,1.634530782699585,1.1567598581314087,1.0,1.0,0.6521739363670349,1.0,1.937312126159668,0.0,0.1213733330368995,3.519338846206665,0.8976221680641174,0.1245074421167373,0.5307654738426208,0.0,0.0,15.0,29.0,3.0,5.0,0.0,0.2355948537588119,-4.151304244995117
FLYCVWRAAKZMQN-PDGQHHTCSA-N,FLYCVWRAAKZMQN,C/C(=N/NC(=S)Nc1cccc(C)c1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,-5.556371688842773,0.2195986658334732,4.781443595886231,4.123871803283691,3.173248291015625,1.0360430479049685,0.946696639060974,0.7716982960700989,0.4347825944423675,2.0,1.9674594402313232,0.0,0.0,7.198649883270264,0.5118635892868042,0.0,1.0,1.0,0.4754988849163055,5.0,15.0,1.0,1.0,0.0543333329260349,0.1987322568893432,-5.556371688842773
FLZMETYVJNPQMX-XDHOZWIPSA-N,FLZMETYVJNPQMX,CCOc1ccc(/C=N/NC(=S)Nc2c(C)cccc2C)cc1,geom_drugs,True,batch1,-4.945491790771484,0.240750104188919,3.655661582946777,5.029441356658936,2.815591335296631,1.1013619899749756,1.0,0.8973469734191895,0.52173912525177,1.0,2.099653482437134,0.0,0.0,4.665274620056152,0.4661725163459778,0.0,1.0,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1499382853507995,-4.945491790771484
FMFUDVPEMBYYDJ-UHFFFAOYSA-N,FMFUDVPEMBYYDJ,CCCCN(CCCC)Cc1cc2ccccc2c2c1COC2,geom_drugs,True,batch1,-4.758862495422363,0.2957015335559845,3.8467535972595215,4.929538249969482,2.269423723220825,1.156444430351257,1.0,1.0,0.52173912525177,0.0,2.243384838104248,0.0,0.101102314889431,2.513946056365967,0.7229068875312805,0.1137269660830497,1.0,0.0,0.0,11.0,31.0,1.0,1.0,0.0,0.3188714385032654,-4.758862495422363
FMOJWDDPQOCIRK-UHFFFAOYSA-N,FMOJWDDPQOCIRK,CC(C)c1ccc(NC2CCCN(C(=O)c3cscn3)C2)cc1,geom_drugs,True,batch1,-5.634759902954102,0.2506386339664459,2.8487586975097656,4.023645401000977,2.7617123126983643,1.1085305213928225,1.0,0.9751774072647096,0.6086956262588501,0.0,2.3621301651000977,0.0,0.0,1.080951690673828,0.8085576891899109,0.0,1.0,0.0,0.0,8.0,21.0,4.0,2.0,0.0,0.1795858740806579,-5.634759902954102
FMVMICHBMWFDDQ-UHFFFAOYSA-N,FMVMICHBMWFDDQ,COc1ccccc1N1CCN(C(=S)Nc2ccccc2)CC1,geom_drugs,True,batch1,-6.33393144607544,0.2510444223880768,2.188791990280152,3.3900463581085205,2.3814826011657715,1.0862795114517212,1.0,1.0,0.695652186870575,0.0,2.186345100402832,0.0,0.0,4.467831134796143,0.3379743993282318,0.0,0.4836496412754059,0.0,0.0,4.0,27.0,4.0,4.0,0.0,0.2152037471532821,-6.33393144607544
FMYFZHCSZMEVTL-UHFFFAOYSA-N,FMYFZHCSZMEVTL,COc1ccc(NC(=S)NCCCCCC(=O)C[N+](=O)[O-])cc1,geom_drugs,True,batch1,-4.264288902282715,0.2307496219873428,3.87590765953064,4.765580654144287,2.441545963287353,1.101390719413757,1.0,0.7716982960700989,0.47826087474823,2.0,1.9823648929595947,0.0,0.0,9.177922248840332,0.0,0.0,0.1800408065319061,0.0,0.0,1.0,15.0,2.0,2.0,0.1595238149166107,0.14047871530056,-4.264288902282715
FNHDCMLVRBZQCW-UHFFFAOYSA-N,FNHDCMLVRBZQCW,O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCC2,geom_drugs,True,batch1,-4.949886798858643,0.24393130838871,3.851412057876587,4.691436767578125,1.6455413103103638,1.0254336595535278,1.0,0.9192217588424684,0.52173912525177,2.0,1.875899195671081,0.0,0.0229959953576326,4.787617206573486,0.158461332321167,0.0863664671778678,0.2138851583003997,0.0,0.0,6.0,16.0,2.0,1.0,0.0194000005722045,0.1232514083385467,-4.949886798858643
FNHWGWGRXLGPPZ-YBFXNURJSA-N,FNHWGWGRXLGPPZ,CC1Oc2ccccc2C=C1/C=N/Nc1ccc(C(=O)O)cc1,geom_drugs,True,batch1,-5.572076797485352,0.2460749596357345,2.2105495929718018,2.036139488220215,2.196124315261841,0.9965304732322692,1.0,1.0,0.695652186870575,1.0,2.0870819091796875,0.0,0.0,2.850991725921631,0.862569272518158,0.0,0.5614556074142456,0.0,0.0,4.0,23.0,3.0,1.0,0.1092000007629394,0.1560561507940292,-5.572076797485352
FNQXFFKVMKUUJD-UHFFFAOYSA-N,FNQXFFKVMKUUJD,CCOC(=O)C1(CC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,geom_drugs,True,batch1,-5.178940296173096,0.2370323985815048,4.222977638244629,4.472575664520264,1.377509832382202,1.027871012687683,0.9327452182769777,0.6719930768013,0.47826087474823,2.0,1.7515193223953247,0.0,0.0453884713351726,4.87418794631958,0.4402118623256683,0.0914675667881965,1.0,0.0,0.0,7.0,13.0,4.0,3.0,0.2747619152069092,0.1379361599683761,-5.178940296173096
FNTXGFZANRCKQO-UHFFFAOYSA-N,FNTXGFZANRCKQO,CC(=O)c1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1,geom_drugs,True,batch1,-4.67144775390625,0.2170093804597854,4.805531978607178,5.502018928527832,3.177443504333496,1.0614479780197144,0.9409895539283752,0.7716982960700989,0.4347825944423675,2.0,2.021376848220825,0.0,0.0,7.495067119598389,0.0,0.0,0.4046616852283478,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.2139503210783004,-4.67144775390625
FNTZFISQGWQEBS-UHFFFAOYSA-N,FNTZFISQGWQEBS,COC(=O)Cc1c[nH]c2ccc(OCC(O)CNC(C)C)cc12,geom_drugs,True,batch1,-6.396687984466553,0.2462318837642669,0.5031555891036987,2.1257190704345703,2.935741901397705,1.0954265594482422,1.0,1.0,0.695652186870575,2.0,1.7995675802230835,0.0,0.0341697372496128,2.1666581630706787,0.0757800191640853,0.0892495512962341,0.8932148218154907,0.0,0.0,7.0,20.0,4.0,5.0,0.2619999945163727,0.2718265652656555,-6.396687984466553
FNXFDCBKYAVFMF-UHFFFAOYSA-N,FNXFDCBKYAVFMF,Cc1cccc(NC(=S)N(CCc2ccncc2)C(C)C)c1C,geom_drugs,True,batch1,-5.128640651702881,0.2502230405807495,3.2960355281829834,4.184637069702148,1.8299261331558228,1.1531182527542114,1.0,0.9970521926879884,0.5652173757553101,0.0,2.1433873176574707,0.0,0.0,3.733877182006836,0.3626440763473511,0.0,0.7804154753684998,0.0,0.0,6.0,20.0,2.0,2.0,0.0,0.2147579193115234,-5.128640651702881
FNXSWNFVZZPNFP-CMDGGOBGSA-N,FNXSWNFVZZPNFP,Cc1cccc(N2CCN(C(=O)/C=C/c3ccco3)CC2)c1C,geom_drugs,True,batch1,-5.689784526824951,0.2681754231452942,3.5870697498321533,3.7929375171661377,1.0186901092529297,1.072085976600647,1.0,1.0,0.6086956262588501,0.0,2.1930041313171387,0.0,0.0372496843338012,3.742396354675293,0.0,0.0801852121949195,0.5323178768157959,0.0,0.0,7.0,26.0,2.0,0.0,0.0,0.2049752175807953,-5.689784526824951
FOAGJGUZZMPQKU-UHFFFAOYSA-N,FOAGJGUZZMPQKU,O=C(CN1CCOCC1)Nc1ccccc1Sc1ccccc1,geom_drugs,True,batch1,-5.166862487792969,0.2512905895709991,4.803528785705566,5.51431941986084,2.6834921836853027,1.0763870477676392,1.0,0.9192217588424684,0.47826087474823,0.0,2.1788456439971924,0.0,0.0,7.267906665802002,0.0,0.0,0.5039320588111877,0.0,0.0,3.0,17.0,0.0,1.0,0.0,0.1358645111322403,-5.166862487792969
FOCRVTZMMYEUOF-UHFFFAOYSA-O,FOCRVTZMMYEUOF,COCC[NH2+]CCOc1ccc(C(C)(C)c2ccccc2)cc1,geom_drugs,True,batch1,-4.693711757659912,0.2801287174224853,1.4140011072158811,2.496744155883789,2.3347246646881104,1.1546380519866943,1.0,1.0,0.5652173757553101,1.0,1.9933123588562007,0.0,0.088697463274002,4.56150484085083,0.7161953449249268,0.1409852206707,0.3210245370864868,0.0,0.0,8.0,24.0,1.0,2.0,0.0,0.1503720730543136,-4.693711757659912
FOGMQGIUJYSCDR-UHFFFAOYSA-N,FOGMQGIUJYSCDR,CCOC(=O)NC(Nc1ccc(C)cn1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch1,-4.168166160583496,0.2588445544242859,3.998762607574463,4.521533489227295,1.5124192237854004,0.9393835067749025,1.0,0.7964256405830383,0.52173912525177,1.0,1.821063756942749,0.0,0.0075047304853796,5.228212833404541,0.373214840888977,0.0209878794848918,0.1285870671272277,0.0,0.0,4.0,15.0,3.0,2.0,0.0324999988079071,0.1297748237848281,-4.168166160583496
FOHFMJCJDAHSIX-UHFFFAOYSA-N,FOHFMJCJDAHSIX,CN(C)CCN(Cc1ccco1)S(=O)(=O)c1csc(C(N)=O)c1,geom_drugs,True,batch1,-5.118264675140381,0.2486199140548706,1.0108914375305176,2.563429355621338,2.9289345741271973,1.0868244171142578,1.0,1.0,0.782608687877655,2.0,1.993032932281494,0.0,0.0390838012099266,5.447222709655762,0.3334716260433197,0.1381321400403976,0.9974195957183838,0.0,0.0,4.0,19.0,5.0,3.0,0.4386904835700989,0.274597704410553,-5.118264675140381
FOKJVGKEBUGYSA-ATVHPVEESA-N,FOKJVGKEBUGYSA,CN1/C(=C\C(=O)Nc2ccc(F)cc2)C(C)(C)c2ccccc21,geom_drugs,True,batch1,-6.632167339324951,0.243041917681694,2.031862258911133,1.6153160333633425,1.840944766998291,1.03400719165802,1.0,1.0,0.695652186870575,1.0,2.051128625869751,0.0,0.0,2.2693612575531006,0.6947342157363892,0.0,0.720719575881958,0.0,0.0,12.0,25.0,3.0,2.0,0.0,0.1927455365657806,-6.632167339324951
FOOAKAQZEAOZQZ-UHFFFAOYSA-N,FOOAKAQZEAOZQZ,CCc1cc(=O)oc2cc(C)c(CN3CCCC(C)C3)c(O)c12,geom_drugs,True,batch1,-4.794444561004639,0.2418248653411865,5.0419535636901855,5.84648323059082,2.6839635372161865,1.0957993268966677,1.0,0.9792460799217224,0.3913043439388275,1.0,1.833340048789978,0.0,0.0021697077900171,6.54890251159668,0.0,0.0716309323906898,0.2497708350419998,0.0,0.0,8.0,23.0,1.0,2.0,0.0,0.2198171615600586,-4.794444561004639
FOQNGMTYIHWOHE-UHFFFAOYSA-N,FOQNGMTYIHWOHE,CC(C)(Oc1ccc(Cl)cc1)C(=O)O/N=C(\N)c1ccncc1,geom_drugs,True,batch1,-4.86679744720459,0.2611609101295471,0.8984456658363342,2.3891875743865967,2.753671407699585,1.037964105606079,1.0,0.94516521692276,0.6521739363670349,0.0,2.2890098094940186,0.0,0.0185411423444747,2.3126862049102783,0.0,0.0451491177082061,0.598843514919281,0.0,0.0,4.0,17.0,5.0,2.0,0.3722222149372101,0.3356630802154541,-4.86679744720459
FOVXFYNKMOHPDL-UHFFFAOYSA-N,FOVXFYNKMOHPDL,CCCCN(C)CCCNC(=O)Cn1c(=O)sc2ccccc21,geom_drugs,True,batch1,-4.941466808319092,0.2602082192897796,1.0018831491470337,2.579296827316284,3.275765419006348,1.1390107870101929,1.0,1.0,0.695652186870575,0.0,2.357678174972534,0.0,0.021986898034811,1.7141690254211426,0.1704281270503997,0.0763644501566886,1.0,0.0,0.0,5.0,24.0,5.0,2.0,0.0,0.1849260926246643,-4.941466808319092
FPAXCBZYISRBAT-UHFFFAOYSA-N,FPAXCBZYISRBAT,Cn1c(N)c(S(=O)(=O)NCc2ccc(F)cc2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.641933917999268,0.2319762110710144,3.976970911026001,4.163933277130127,1.4494950771331787,0.9856630563735962,0.8976622223854065,0.7226638793945312,0.4347825944423675,0.0,2.1035845279693604,0.0,0.0004946592380292,7.082373142242432,0.2897551357746124,0.0428397618234157,0.6480972170829773,0.0,0.0,4.0,14.0,1.0,0.0,0.1170625016093254,0.2703813314437866,-5.641933917999268
FPEFFNKLKIARSM-UHFFFAOYSA-N,FPEFFNKLKIARSM,CP(=O)(Nc1ccc(SC(F)(F)F)cc1)Oc1ccc(Cl)cc1,geom_drugs,True,batch1,-5.68915605545044,0.2351231426000595,3.261370658874512,4.486965179443359,2.3563807010650635,1.037361979484558,0.9471169710159302,0.7721186280250549,0.52173912525177,1.0,1.948017120361328,0.0,0.0122073190286755,2.858839511871338,0.0,0.0251354817301034,0.7571873068809509,0.0,0.0,5.0,14.0,1.0,1.0,0.0,0.2336607277393341,-5.68915605545044
FPEKHFFUNCYQNJ-UHFFFAOYSA-N,FPEKHFFUNCYQNJ,COc1ccccc1NC(=S)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch1,-5.911702156066895,0.2421548664569854,2.9563989639282227,3.383819341659546,1.3601632118225098,1.05152690410614,1.0,0.949233889579773,0.6086956262588501,1.0,2.063326597213745,0.0,0.0,0.97236168384552,0.8509464859962463,0.0,1.0,0.0,0.0,4.0,20.0,5.0,4.0,0.0,0.1641665250062942,-5.911702156066895
FPJCKCMLPYYNAN-FYJGNVAPSA-O,FPJCKCMLPYYNAN,Fc1ccccc1/C=N/N1CC[NH+](Cc2ccccc2Cl)CC1,geom_drugs,True,batch1,-6.372986793518066,0.2807568311691284,3.405710220336914,2.8650221824646,2.852011203765869,1.0743799209594729,1.0,1.0,0.6086956262588501,0.0,2.1618690490722656,0.0,0.0653562769293785,4.878422737121582,0.6372131109237671,0.1321752965450287,0.4498794078826904,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.4817982316017151,-6.372986793518066
FPLQLGSWZHRSPC-UHFFFAOYSA-N,FPLQLGSWZHRSPC,Cc1cc2c(c(=O)o1)C(c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2,geom_drugs,True,batch1,-4.544645309448242,0.2744602262973785,3.9831249713897705,4.963200569152832,1.907190561294556,0.905978500843048,0.9872426986694336,0.8195165395736694,0.52173912525177,0.0,2.17192006111145,0.0,0.0059471135027706,5.58705997467041,0.0663426965475082,0.0494304597377777,0.98408704996109,0.0,0.0,4.0,15.0,3.0,3.0,0.4751666784286499,0.6347575187683105,-4.544645309448242
FPTJRXIYDREKLB-UHFFFAOYSA-N,FPTJRXIYDREKLB,CCN(CC)C(=O)CSC(Nc1ccc(F)cc1)=C(C#N)C#N,geom_drugs,True,batch1,-4.389052391052246,0.2515202760696411,3.704683780670166,4.477694988250732,1.8258155584335327,1.0685877799987793,1.0,0.927359104156494,0.52173912525177,0.0,2.22908091545105,0.0,0.0,2.0362765789031982,0.2255319654941558,0.0,0.7856071591377258,0.0,0.0,11.0,21.0,3.0,1.0,0.1992000043392181,0.1206996217370033,-4.389052391052246
FPXFGVJRTWUSSI-UHFFFAOYSA-N,FPXFGVJRTWUSSI,Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NC2CCCCC2)c1Cl,geom_drugs,True,batch1,-5.775567054748535,0.2553974092006683,0.7984718680381775,1.53661847114563,3.308361530303955,1.0855340957641602,1.0,1.0,0.739130437374115,1.0,1.8623716831207275,0.0,0.031857855618,1.9627916812896729,0.3755874037742615,0.0467098541557788,0.5186944603919983,0.0,0.0,5.0,19.0,5.0,3.0,0.4765277802944183,0.1904021203517913,-5.775567054748535
FPXZVDQBYNAOKT-UHFFFAOYSA-N,FPXZVDQBYNAOKT,CCn1c(=O)cc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,geom_drugs,True,batch1,-6.23779821395874,0.2860247790813446,3.821697950363159,4.186045169830322,1.804946780204773,1.0578924417495728,1.0,0.8973469734191895,0.6086956262588501,0.0,2.2411117553710938,0.0,0.0758445411920547,3.8313181400299072,0.4432058930397033,0.0837910696864128,1.0,0.0,0.0,5.0,18.0,5.0,1.0,0.0186111107468605,0.1148271337151527,-6.23779821395874
FQAMOSMBTRUACZ-UHFFFAOYSA-O,FQAMOSMBTRUACZ,CCN(CC)CCCC[NH+]1c2ccccc2Sc2ccccc21,geom_drugs,True,batch1,-4.1014275550842285,0.2872666716575622,4.659379959106445,5.073668956756592,1.429439902305603,1.1653333902359009,1.0,1.0,0.4347825944423675,0.0,2.2076973915100098,0.0,0.0824489146471023,2.26079535484314,0.8121109008789062,0.1027917638421058,1.0,0.0,0.0,8.0,27.0,1.0,1.0,0.0,0.1264475435018539,-4.1014275550842285
FQCRNLQTWIGJPF-UHFFFAOYSA-N,FQCRNLQTWIGJPF,COc1ccccc1C(=O)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch1,-4.392090797424316,0.2327904254198074,4.865370750427246,4.557841300964356,0.6932005286216736,1.0343226194381714,0.9190678596496582,0.7198113203048706,0.47826087474823,0.0,2.165446519851685,0.0,0.0,4.827669143676758,0.1782711595296859,0.0,0.5598261952400208,0.0,0.0,8.0,13.0,3.0,4.0,0.0,0.2961235046386719,-4.392090797424316
FQEAUZGLCDVOOY-XBXARRHUSA-O,FQEAUZGLCDVOOY,O=S(=O)(c1cccs1)N1CC[NH+](C/C=C/c2ccccc2)CC1,geom_drugs,True,batch1,-5.388053894042969,0.2625526785850525,3.1738357543945312,3.250407457351685,1.6305711269378662,1.104888916015625,1.0,0.9751774072647096,0.6521739363670349,0.0,2.2075321674346924,0.0,0.0263543333858251,4.852007865905762,0.2524614930152893,0.1042781993746757,0.4537305831909179,0.0,0.0,6.0,21.0,4.0,1.0,0.0,0.1936873793601989,-5.388053894042969
FQEZPABSQGXNCR-UHFFFAOYSA-N,FQEZPABSQGXNCR,CCc1cccc(C)c1NC(=O)CN(C)Cc1ccc(Br)cc1,geom_drugs,True,batch1,-4.6116814613342285,0.2502685189247131,1.3530527353286743,2.981642723083496,2.709399700164795,1.145519733428955,1.0,1.0,0.6521739363670349,0.0,2.270709753036499,0.0,0.0,3.4225292205810547,0.4132528901100158,0.0,0.4807087779045105,0.0,0.0,7.0,24.0,3.0,1.0,0.0,0.278743714094162,-4.6116814613342285
FQFXYXRWBLMMHW-CAOOACKPSA-N,FQFXYXRWBLMMHW,CNC(=O)N(O)C1N(/N=C/c2ccccc2F)C(=S)SC1(C)C,geom_drugs,True,batch1,-6.2118730545043945,0.1965319961309433,4.15952730178833,5.093509674072266,1.8866091966629028,1.069275975227356,0.8197116851806641,0.6967204213142395,0.4347825944423675,1.0,1.8135132789611816,0.0,0.0002343370288144,7.442230701446533,0.0216742288321256,0.0421520285308361,0.943507432937622,0.0,0.0,2.0,13.0,2.0,0.0,0.045388888567686,0.3666545748710632,-6.2118730545043945
FQJJAFNVQHTDEM-UHFFFAOYSA-N,FQJJAFNVQHTDEM,CN(C)N1C(N)=C(C#N)C(c2ccccc2)C2=C1CCCC2=O,geom_drugs,True,batch1,-4.551401615142822,0.1689142882823944,4.875511169433594,5.484209537506104,1.3816546201705933,1.044559121131897,0.7457547783851624,0.7457547783851624,0.3478260934352875,2.0,1.98185396194458,0.0,0.0,6.252619743347168,0.0,0.0,1.0,0.0,0.0,1.0,14.0,0.0,1.0,0.0,0.1850466132164001,-4.551401615142822
FQMOMXJPUYBVAU-UHFFFAOYSA-N,FQMOMXJPUYBVAU,CCCN1CCC(N(C)CCc2ccc(OC)c(OC)c2)CC1,geom_drugs,True,batch1,-5.52790117263794,0.2521016895771026,1.7820929288864136,2.796799421310425,2.757331371307373,1.1931469440460205,1.0,1.0,0.6521739363670349,1.0,1.9796156883239744,0.0,0.0267138089984655,5.036409854888916,0.1842761188745498,0.1241422519087791,1.0,0.0,0.0,4.0,24.0,3.0,3.0,0.0,0.1219692230224609,-5.52790117263794
FQNKTJPBXAZUGC-UHFFFAOYSA-N,FQNKTJPBXAZUGC,CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,geom_drugs,True,batch1,-5.739015579223633,0.2429099231958389,4.120880126953125,4.942457675933838,1.906602025032044,1.0363010168075562,1.0,1.0,0.5652173757553101,1.0,1.8903361558914185,0.0,0.0,5.226008415222168,0.0,0.0,0.7349905967712402,0.0,0.0,11.0,23.0,2.0,2.0,0.1189333349466323,0.2111953794956207,-5.739015579223633
FQNSEYNUFBPCCV-UHFFFAOYSA-O,FQNSEYNUFBPCCV,Cc1cc(C)c(C)c(OCCCC[NH+](C)Cc2ccccc2)c1,geom_drugs,True,batch1,-4.60678768157959,0.2585023045539856,4.823815822601318,5.65142297744751,2.380239248275757,1.1833691596984863,0.9369677901268004,0.8495286703109741,0.3913043439388275,0.0,2.2804558277130127,0.0,0.0536810159683227,4.216241359710693,0.0,0.1389887928962707,0.2333463579416275,0.0,0.0,3.0,18.0,1.0,0.0,0.0,0.1301039606332779,-4.60678768157959
FQSPQAWBOHYIGX-UHFFFAOYSA-N,FQSPQAWBOHYIGX,COCCN(C(=S)Nc1cc(C)cc(C)c1)C(C)c1cccs1,geom_drugs,True,batch1,-4.0936689376831055,0.2401399761438369,4.138130187988281,5.194439888000488,2.4857289791107178,1.1717562675476074,1.0,0.8973469734191895,0.47826087474823,1.0,1.836497187614441,0.0,0.0,5.221369743347168,0.1231940537691116,0.0,1.0,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.2645860016345978,-4.0936689376831055
FQSXHTCAEAKDPA-UHFFFAOYSA-N,FQSXHTCAEAKDPA,CCC(CO)(C(=O)OC1C[N+]2(C)CCC1CC2)c1ccccc1,geom_drugs,True,batch1,-5.430105686187744,0.2541559040546417,3.74139404296875,4.364035129547119,1.6168310642242432,1.1289461851119995,1.0,1.0,0.52173912525177,1.0,1.992133378982544,0.0,0.0305711701512336,4.536818027496338,0.324301928281784,0.047790553420782,0.6947254538536072,0.0,0.0,13.0,25.0,3.0,2.0,0.0,0.1440668106079101,-5.430105686187744
FRCBPVYVBMBMGR-UHFFFAOYSA-N,FRCBPVYVBMBMGR,Cc1cc(C)c2c(n1)nn1c(NCCCN(C)C)cc(C)nc21,geom_drugs,True,batch1,-6.282010078430176,0.240996316075325,2.9139583110809326,4.402910232543945,2.3390724658966064,1.088516116142273,1.0,0.9929835200309752,0.695652186870575,1.0,1.7627241611480713,0.0,2.826682248269208e-06,9.55691623687744,0.0,0.1379775404930114,0.1814512461423874,0.0,0.0,7.0,17.0,5.0,1.0,0.0,0.1866074502468109,-6.282010078430176
FROGGFONBYACJB-UHFFFAOYSA-N,FROGGFONBYACJB,CCC(C(=O)Nc1ccccc1N1CCCC1)c1ccccc1,geom_drugs,True,batch1,-4.474152088165283,0.203587993979454,4.858798027038574,5.199645042419434,1.605528473854065,1.094939112663269,0.8508930802345276,0.6460495591163635,0.4347825944423675,1.0,1.8550752401351929,0.0,0.0,5.591292381286621,0.2148194313049316,0.0,0.7077011466026306,0.0,0.0,4.0,12.0,3.0,2.0,0.0,0.1844311654567718,-4.474152088165283
FRPXDHHBJVFJST-UHFFFAOYSA-N,FRPXDHHBJVFJST,CN(C)C(CNC(=O)c1cccc(OC(F)F)c1)c1ccco1,geom_drugs,True,batch1,-5.449297428131104,0.2645111978054046,1.9005337953567505,3.1977319717407227,2.802690029144287,1.0209892988204956,1.0,1.0,0.6521739363670349,0.0,2.1335225105285645,0.0,0.0235903766006231,1.3185268640518188,0.664933979511261,0.0571582727134227,0.98381370306015,0.0,0.0,2.0,20.0,3.0,2.0,0.0,0.1865865886211395,-5.449297428131104
FRRIXPJDAYLOMV-UHFFFAOYSA-N,FRRIXPJDAYLOMV,CCC(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1,geom_drugs,True,batch1,-5.022852897644043,0.2412004917860031,2.50627875328064,3.7881500720977774,2.42435073852539,1.0662366151809692,0.998416543006897,0.7935730814933777,0.52173912525177,1.0,1.94659161567688,0.0,0.0,3.110513687133789,0.5498172044754028,0.0,0.6975725293159485,0.0,0.0,5.0,14.0,3.0,1.0,0.0,0.1519003361463546,-5.022852897644043
FRSGRPJCNZGWDU-UHFFFAOYSA-N,FRSGRPJCNZGWDU,O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1,geom_drugs,True,batch1,-6.55202579498291,0.2816314399242401,2.9702131748199463,1.3449352979660034,1.130873203277588,1.0381935834884644,1.0,1.0,0.6086956262588501,1.0,2.0292623043060303,0.0,0.0862812921404838,2.402857780456543,0.869535505771637,0.1011365577578544,1.0,1.0,0.501339852809906,14.0,24.0,2.0,3.0,0.0,0.1623792648315429,-6.55202579498291
FRZAADRGBQOEKU-UHFFFAOYSA-N,FRZAADRGBQOEKU,COC(=O)C1(C)Nc2ccccc2C(=O)N1c1ccccc1C,geom_drugs,True,batch1,-4.504684448242188,0.186805859208107,5.189151763916016,4.073125839233398,0.3457160294055938,1.0182079076766968,0.7430973649024963,0.6201061010360718,0.3913043439388275,1.0,1.7303242683410645,0.0,0.0153968697413802,5.3400559425354,0.4896917641162872,0.0483818128705024,0.1462179869413375,0.0,0.0,8.0,11.0,2.0,2.0,0.0,0.35517019033432,-4.504684448242188
FSACAIPYCHIDCK-UHFFFAOYSA-N,FSACAIPYCHIDCK,CC(C)CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1,geom_drugs,True,batch1,-4.785645484924316,0.3011679053306579,3.961351156234741,4.328232765197754,1.2916134595870972,1.1263082027435305,1.0,0.9792460799217224,0.47826087474823,0.0,2.33815598487854,0.0,0.1127635091543197,3.10490083694458,0.6511543393135071,0.1130187511444091,1.0,0.0,0.0,12.0,23.0,3.0,3.0,0.0,0.5740970373153687,-4.785645484924316
FSCHRJLAHMPTIE-OCKHKDLRSA-N,FSCHRJLAHMPTIE,Cc1ccccc1NCC(=O)N/N=C\c1ccc2c(c1)OCO2,geom_drugs,True,batch1,-5.467685699462891,0.241438016295433,4.696018695831299,3.987311124801636,0.9392077326774596,1.004817247390747,0.984786093235016,0.8973469734191895,0.4347825944423675,1.0,1.9760315418243408,0.0,0.0,5.341998100280762,0.2588639259338379,0.0,0.601240873336792,0.0,0.0,5.0,18.0,1.0,3.0,0.0331944450736045,0.2145412713289261,-5.467685699462891
FSFVFOLYPWPOPW-UHFFFAOYSA-O,FSFVFOLYPWPOPW,CCN1CC[NH+](CCC(=O)Nc2cc(OC)ccc2OC)CC1,geom_drugs,True,batch1,-5.737509250640869,0.289349615573883,0.8041011691093445,1.2752794027328491,2.7691729068756104,1.1309820413589478,1.0,1.0,0.782608687877655,0.0,2.247729778289795,0.0,0.0865986943244934,4.422303676605225,0.797110378742218,0.1258123219013214,1.0,0.0,0.0,10.0,26.0,5.0,4.0,0.0,0.3222400546073913,-5.737509250640869
FSHAUEUMDBITQL-UHFFFAOYSA-N,FSHAUEUMDBITQL,COc1ccc(N2CC(C(=O)N3CCN(C)CC3)CC2=O)cc1,geom_drugs,True,batch1,-6.191329479217529,0.3075396120548248,2.087610483169556,3.210325241088867,2.892995357513428,1.0664372444152832,1.0,1.0,0.695652186870575,0.0,2.364924192428589,0.0,0.1243330612778663,3.8211357593536377,0.5282078385353088,0.1369226723909378,0.3161035180091858,0.0,0.0,10.0,26.0,5.0,2.0,0.0,0.2003847658634185,-6.191329479217529
FSKOZAKNLVZSJY-DEDYPNTBSA-N,FSKOZAKNLVZSJY,Cc1cc(/C=N/N2CCN(C)CC2)c(C)n1-c1ccc(Cl)cc1,geom_drugs,True,batch1,-6.036421775817871,0.2874554395675659,1.3131881952285769,2.487018823623657,3.35487961769104,1.1152974367141724,1.0,1.0,0.739130437374115,0.0,2.1578290462493896,0.0,0.082017607986927,4.620991230010986,0.6401130557060242,0.1358753740787506,0.5419556498527527,0.0,0.0,8.0,28.0,4.0,1.0,0.0,0.2108120024204254,-6.036421775817871
FSKYTKHHNOKBFN-UHFFFAOYSA-N,FSKYTKHHNOKBFN,Cc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)cc1C,geom_drugs,True,batch1,-5.5093913078308105,0.2416917830705642,1.3482909202575684,2.3968505859375,3.2148125171661377,1.063426494598389,1.0,1.0,0.6521739363670349,1.0,1.9978437423706048,0.0,0.0,3.47597885131836,0.0,0.0,0.6991590261459351,0.0,0.0,3.0,21.0,5.0,1.0,0.0,0.177186906337738,-5.5093913078308105
FSQBWEBXNBGAOY-UHFFFAOYSA-N,FSQBWEBXNBGAOY,FC(F)(F)c1ccc2c(c1)C1C=CCC1C(c1ccncc1)N2,geom_drugs,True,batch1,-6.271320343017578,0.2515480518341064,4.13607120513916,4.9196624755859375,1.6458895206451416,0.965878129005432,1.0,0.9196421504020692,0.5652173757553101,1.0,2.005337715148926,0.0,0.0029704691842198,1.0217020511627195,0.8110792636871338,0.0097275823354721,1.0,0.0,0.0,2.0,16.0,1.0,1.0,0.0,0.1816662698984146,-6.271320343017578
FSRSEQHPNWNBKP-UHFFFAOYSA-N,FSRSEQHPNWNBKP,COc1ccc(C(CCNC(C)c2ccccc2)C(C)C)cc1,geom_drugs,True,batch1,-5.588316440582275,0.2588685750961303,1.2602618932724,2.751373052597046,2.807242631912231,1.1744803190231323,1.0,1.0,0.6521739363670349,1.0,1.8932849168777464,0.0,0.0416399762034416,4.234486103057861,0.0,0.1088257730007171,0.7629820704460144,0.0,0.0,8.0,27.0,2.0,2.0,0.0,0.1691662669181823,-5.588316440582275
FTAMIGNEVNSPJB-UHFFFAOYSA-N,FTAMIGNEVNSPJB,CCOc1ccc(CCN2CN(CC)CNC2=S)cc1OCC,geom_drugs,True,batch1,-6.415838241577148,0.240195944905281,0.4838502705097198,1.7198190689086914,3.157037258148194,1.1583656072616575,1.0,1.0,0.739130437374115,1.0,1.8726341724395752,0.0,0.0,3.3743035793304443,0.0,0.0,0.4563466906547546,0.0,0.0,7.0,23.0,5.0,4.0,0.0,0.2087717652320861,-6.415838241577148
FTBFESJHTHZNKN-UHFFFAOYSA-N,FTBFESJHTHZNKN,CCNc1nc(SCCOc2ccc(Br)cc2)nc(N(C)C)n1,geom_drugs,True,batch1,-4.944656848907471,0.2404286116361618,1.4322590827941897,1.3867206573486328,2.70203185081482,1.125878095626831,1.0,0.9929835200309752,0.695652186870575,1.0,1.7940019369125366,0.0,0.0,4.312522888183594,0.5549038052558899,0.0,0.221845731139183,0.0,0.0,5.0,18.0,4.0,3.0,0.0352222211658954,0.2654619812965393,-4.944656848907471
FTDUVVUKCDVXBO-UHFFFAOYSA-N,FTDUVVUKCDVXBO,CC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccc(F)cc1,geom_drugs,True,batch1,-6.807378768920898,0.2525842189788818,1.132932186126709,1.6594953536987305,3.077915668487549,1.0423799753189087,1.0,1.0,0.782608687877655,0.0,2.30191421508789,0.0,0.0,1.1758084297180176,0.8718942403793335,0.0,1.0,1.0,0.6268762946128845,10.0,23.0,3.0,2.0,0.0,0.3142907917499542,-6.807378768920898
FTHDQGYUVWBGIL-UHFFFAOYSA-O,FTHDQGYUVWBGIL,CCN(C(=O)CN1CC[NH+](C)CC1)c1cccc2ccccc12,geom_drugs,True,batch1,-4.925496578216553,0.2770653665065765,2.9688777923583984,1.7791073322296145,1.866318702697754,1.1131469011306765,1.0,1.0,0.6086956262588501,0.0,2.192751407623291,0.0,0.0588672794401645,3.977213144302368,0.0,0.1369269639253616,0.5452871918678284,0.0,0.0,13.0,26.0,4.0,2.0,0.0,0.0938102751970291,-4.925496578216553
FTJTUQRVWOVUOA-UHFFFAOYSA-O,FTJTUQRVWOVUOA,COc1cc(C[NH2+]CCO)cc(Br)c1OCc1ccccc1Cl,geom_drugs,True,batch1,-6.488039493560791,0.2457144856452942,2.497853279113769,1.750795841217041,1.652131199836731,1.1298351287841797,1.0,1.0,0.695652186870575,3.0,1.78255033493042,0.0,0.0562752671539783,4.948370456695557,0.7375507354736328,0.1208384782075882,1.0,0.0,0.0,7.0,22.0,1.0,4.0,0.0,0.6820387840270996,-6.488039493560791
FTJYCGBLYICOGL-UHFFFAOYSA-N,FTJYCGBLYICOGL,COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC,geom_drugs,True,batch1,-4.346243381500244,0.2500793635845184,4.687974452972412,5.242281436920166,1.655959963798523,1.0304516553878784,0.9872896075248718,0.8754721879959106,0.4347825944423675,0.0,2.219951868057251,0.0,0.0,3.068394899368286,0.0,0.0,0.5934457778930664,0.0,0.0,5.0,19.0,2.0,2.0,0.1410666704177856,0.1248134225606918,-4.346243381500244
FTWWZLHLUCYAEG-UHFFFAOYSA-N,FTWWZLHLUCYAEG,Cc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.376030445098877,0.2568936347961426,2.292381525039673,3.478871583938598,3.065223932266236,1.095082402229309,1.0,1.0,0.695652186870575,0.0,2.2222137451171875,0.0,0.0134036503732204,5.664878845214844,0.0,0.1224350780248642,0.8268159627914429,0.0,0.0,4.0,27.0,3.0,1.0,0.0,0.1264941096305847,-5.376030445098877
FUDJAHCMDYNXAS-UHFFFAOYSA-O,FUDJAHCMDYNXAS,OC(c1ccc(Cl)cc1)C(C[NH+]1CCOCC1)c1ccccc1,geom_drugs,True,batch1,-5.22381067276001,0.2505525648593902,3.874563455581665,4.507406711578369,1.550620198249817,1.1148960590362549,1.0,1.0,0.5652173757553101,0.0,2.148012161254883,0.0,0.0,3.9910988807678223,0.066698782145977,0.0,0.4919513761997223,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1185305714607238,-5.22381067276001
FUDLNKZLVWDZKX-UHFFFAOYSA-N,FUDLNKZLVWDZKX,COc1cc(C)cc(CN2CC=C(c3ccccc3)CC2)c1O,geom_drugs,True,batch1,-5.96470832824707,0.2610844373703003,3.616130113601685,4.36753511428833,3.1822962760925293,1.081290364265442,1.0,1.0,0.52173912525177,1.0,1.9063563346862795,0.0,0.0442705377936363,4.628048896789551,0.0,0.1474217623472213,0.954078495502472,0.0,0.0,4.0,21.0,1.0,2.0,0.0,0.12779600918293,-5.96470832824707
FUNJESBLGUTDHN-FLIBITNWSA-N,FUNJESBLGUTDHN,C=CCN1C(=O)NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O,geom_drugs,True,batch1,-4.718440055847168,0.2561497390270233,4.398416042327881,5.117885112762451,2.3050265312194824,1.050953388214111,0.9805635213851928,0.7198113203048706,0.52173912525177,1.0,1.6624743938446045,0.0,0.04184240847826,3.5731351375579834,0.3357193171977997,0.0433244779706001,1.0,0.0,0.0,4.0,13.0,4.0,0.0,0.1080000028014183,0.1275467276573181,-4.718440055847168
FURUYWAZCWTJAZ-UHFFFAOYSA-N,FURUYWAZCWTJAZ,NC(=O)c1cnn2c1NC(c1ccc(F)cc1)CC2C(F)(F)F,geom_drugs,True,batch1,-6.489435195922852,0.2475257515907287,4.193905830383301,5.0794997215271,2.0322489738464355,0.921519696712494,0.9835699796676636,0.8961308598518372,0.47826087474823,2.0,1.8453859090805047,0.0,0.0033904085867106,5.237001419067383,0.6040780544281006,0.0095667550340294,0.6330052018165588,0.0,0.0,3.0,17.0,1.0,0.0,0.043133333325386,0.163206934928894,-6.489435195922852
FUSFHSUJSQCXOU-UHFFFAOYSA-N,FUSFHSUJSQCXOU,Cc1cc(NC(=O)CN2CCN(c3ccccc3O)CC2)no1,geom_drugs,True,batch1,-6.755171298980713,0.3035332560539245,3.361849546432495,2.8053410053253174,3.236407995223999,1.0355268716812134,1.0,1.0,0.5652173757553101,1.0,1.880034565925598,0.0,0.1346208304166793,3.1053924560546875,0.74244624376297,0.1349224001169204,0.5780671834945679,0.0,0.0,8.0,22.0,3.0,4.0,0.1560000032186508,0.1918282806873321,-6.755171298980713
FUUPKHGOBXZVGE-UHFFFAOYSA-N,FUUPKHGOBXZVGE,COc1ccnc(CSC(N)=Nc2cccc(C(F)(F)F)c2)c1,geom_drugs,True,batch1,-4.545473098754883,0.2459295988082885,3.7581920623779297,4.763694763183594,2.949207305908203,0.9979068040847778,1.0,0.7976417541503906,0.47826087474823,1.0,2.04939341545105,0.0,1.0469161679793617e-06,9.057759284973145,0.0,0.0111292526125907,0.8024328947067261,0.0,0.0,5.0,16.0,2.0,2.0,0.0041666668839752,0.1011018380522728,-4.545473098754883
FUVNIYWQYXNILN-UHFFFAOYSA-N,FUVNIYWQYXNILN,COc1cccc(C2CCCN2Cc2nc(CC3CC3)no2)c1,geom_drugs,True,batch1,-4.519340515136719,0.2656021416187286,3.296440601348877,4.142609596252441,3.350059032440185,1.0766738653182983,1.0,0.9751774072647096,0.5652173757553101,0.0,2.42726469039917,0.0,0.0318208336830139,4.996716499328613,0.0,0.1426388323307037,0.313985675573349,0.0,0.0,6.0,21.0,4.0,1.0,0.0,0.1463712602853775,-4.519340515136719
FUYYVBHOLHFSMO-UHFFFAOYSA-N,FUYYVBHOLHFSMO,CCOC(=O)c1cc(CN2CCOCC2)oc1-c1ccccc1,geom_drugs,True,batch1,-3.044874668121338,0.2838048040866852,4.216582775115967,3.8707642555236816,0.7118381857872009,1.0548816919326782,1.0,0.949233889579773,0.52173912525177,0.0,2.3471970558166504,0.0,0.0706461146473884,4.028022289276123,0.4326882660388946,0.083854928612709,1.0,0.0,0.0,5.0,20.0,3.0,3.0,0.0,1.0,-3.044874668121338
FUZIMXCJPBUMAJ-UHFFFAOYSA-N,FUZIMXCJPBUMAJ,Cc1oc2nc(SCC(=O)NC3CCCCC3)nc(N)c2c1C,geom_drugs,True,batch1,-5.126856803894043,0.241100788116455,0.980338454246521,2.088922023773194,3.1443886756896973,1.0838422775268557,1.0,0.8195165395736694,0.695652186870575,1.0,1.8683555126190183,0.0,0.0,4.730006217956543,0.1764344274997711,0.0,0.5485414266586304,1.0,0.922307789325714,8.0,15.0,6.0,3.0,0.5673333406448364,0.1559158861637115,-5.126856803894043
FVJAQTANDABOPG-UHFFFAOYSA-N,FVJAQTANDABOPG,CCOC(=O)C(NC(=O)OC(C)C)(Nc1nccs1)C(F)(F)F,geom_drugs,True,batch1,-4.360597133636475,0.1943119019269943,4.645395755767822,5.574488162994385,2.217570543289185,1.0167455673217771,0.83152174949646,0.5763565301895142,0.3913043439388275,2.0,1.6510872840881348,0.0,0.0049237478524446,5.339034080505371,0.2015205919742584,0.0309101268649101,0.7212282419204712,0.0,0.0,7.0,13.0,4.0,2.0,0.281428575515747,0.1684363484382629,-4.360597133636475
FVJINMCXLORNHK-UHFFFAOYSA-N,FVJINMCXLORNHK,Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCCC3)cc12,geom_drugs,True,batch1,-5.457063674926758,0.2569752931594848,0.8632006049156189,1.8799065351486208,3.356987237930298,1.1247024536132812,1.0,1.0,0.6521739363670349,0.0,2.27853798866272,0.0,0.0145216546952724,5.725638389587402,0.2520148158073425,0.1430938243865966,0.996336042881012,0.0,0.0,4.0,21.0,4.0,2.0,0.0,0.1647865176200866,-5.457063674926758
FVKYDVOXMWMSIC-UHFFFAOYSA-N,FVKYDVOXMWMSIC,CCCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch1,-6.567978382110596,0.251328706741333,1.3217852115631104,2.1531577110290527,3.372110366821289,1.0750107765197754,1.0,1.0,0.695652186870575,0.0,2.1914517879486084,0.0,0.0,2.743232011795044,0.7261679768562317,0.0,0.8438426852226257,0.0,0.0,2.0,23.0,4.0,3.0,0.1782857179641723,0.1613536179065704,-6.567978382110596
FVLWQDBKCNOQFW-UHFFFAOYSA-N,FVLWQDBKCNOQFW,COc1cc(CNCCCO)ccc1OCC(=O)NC(C)(C)C,geom_drugs,True,batch1,-6.380783557891846,0.2535237371921539,0.8070216178894043,1.0695698261260986,3.0972001552581787,1.1517419815063477,1.0,1.0,0.695652186870575,3.0,1.872323751449585,0.0,0.0739844664931297,4.750659942626953,0.0,0.1349617689847946,1.0,1.0,0.9968881011009216,12.0,21.0,5.0,5.0,0.2752777636051178,0.1314723938703537,-6.380783557891846
FVUCVOIEWNFBBD-UHFFFAOYSA-N,FVUCVOIEWNFBBD,Cc1cnc(C)c(N2CCC(C(=O)NCc3cccs3)CC2)n1,geom_drugs,True,batch1,-5.504432201385498,0.2508924007415771,0.6439542770385742,2.3526358604431152,3.0632145404815674,1.0935053825378418,1.0,1.0,0.6521739363670349,0.0,2.188359260559082,0.0,0.0,0.8364516496658325,0.8766962885856628,0.0,1.0,1.0,0.8273170590400696,7.0,22.0,4.0,2.0,0.0,0.1858566254377365,-5.504432201385498
FWHDLLWTESTDBL-UHFFFAOYSA-N,FWHDLLWTESTDBL,COc1ccccc1Nc1nc(NCCO)nc(N)c1[N+](=O)[O-],geom_drugs,True,batch1,-7.815057277679443,0.2476851195096969,1.4416533708572388,2.616129398345948,3.100238800048828,0.9822221994400024,1.0,0.9929835200309752,0.8260869383811951,3.0,1.7825909852981567,0.0,0.0442295968532562,2.942751407623291,0.5880970358848572,0.0449674241244792,0.9168943762779236,0.0,0.0,4.0,18.0,8.0,4.0,1.0,0.992599070072174,-7.815057277679443
FWLCPBJHWKXKTR-UHFFFAOYSA-N,FWLCPBJHWKXKTR,COc1cccc(C2(O)CCN(CC(=O)NCC3CC3)CC2)c1,geom_drugs,True,batch1,-6.533480644226074,0.2676772177219391,3.694499969482422,3.161973237991333,0.3908756375312805,1.114179253578186,1.0,1.0,0.6086956262588501,3.0,1.9418915510177608,0.0,0.1047011911869049,3.4269838333129883,0.7374184131622314,0.1060585081577301,1.0,1.0,0.8061851263046265,10.0,24.0,2.0,3.0,0.0120000001043081,0.1545568853616714,-6.533480644226074
FWRUJZWJXWFDSS-UHFFFAOYSA-N,FWRUJZWJXWFDSS,O=C(CSc1nccc(=O)[nH]1)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch1,-6.685703277587891,0.2426475584506988,3.14832067489624,2.219821691513061,2.916784286499023,1.041146993637085,1.0,1.0,0.6521739363670349,1.0,1.9166251420974727,0.0,0.0,7.145345687866211,0.770141065120697,0.0,0.5685113668441772,0.0,0.0,13.0,25.0,3.0,3.0,0.0775000005960464,0.135624498128891,-6.685703277587891
FWRVALXMNQZUCK-UHFFFAOYSA-N,FWRVALXMNQZUCK,COC(=O)c1ccc(NC(=S)NC2CCc3ccccc32)cc1,geom_drugs,True,batch1,-4.860959529876709,0.2679908275604248,2.6837472915649414,3.686553955078125,1.9228485822677608,1.0488601922988892,1.0,0.7935730814933777,0.5652173757553101,0.0,2.179269790649414,0.0,0.0349285714328289,2.0622262954711914,0.6831857562065125,0.0482761450111866,0.4982154667377472,0.0,0.0,7.0,14.0,4.0,3.0,0.0,0.2239235788583755,-4.860959529876709
FWSNZBITEXDMTP-UHFFFAOYSA-N,FWSNZBITEXDMTP,CCOC(=O)c1cnc2ccc(Cl)cc2c1N1CCN(C)CC1,geom_drugs,True,batch1,-3.891466856002808,0.1942405998706817,5.347322463989258,5.690999031066895,0.8786298632621765,1.0675842761993408,0.7691609859466553,0.7076653242111206,0.3913043439388275,0.0,2.2436697483062744,0.0,0.0008845051052048,7.12787675857544,0.1788874715566635,0.0837197005748748,0.2199582755565643,0.0,0.0,2.0,12.0,1.0,0.0,0.0,0.2273499071598053,-3.891466856002808
FWZUWJDNCPRULB-UHFFFAOYSA-N,FWZUWJDNCPRULB,CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)NC(C)(C)C)(C2)C3,geom_drugs,True,batch1,-4.079950332641602,0.2346821576356887,5.579527378082275,6.120822429656982,0.8849522471427917,1.2058494091033936,0.9384992122650146,0.676061749458313,0.3913043439388275,0.0,2.202275037765503,0.0,0.0,5.766567707061768,0.2209424078464508,0.0,0.6751806735992432,0.0,0.0,5.0,15.0,2.0,2.0,0.0,0.2252762168645858,-4.079950332641602
FWZVJGFCJLYIQD-UHFFFAOYSA-O,FWZVJGFCJLYIQD,OC(CN1C2=NCCC[NH+]2c2ccccc21)c1ccc(Br)cc1,geom_drugs,True,batch1,-6.114374160766602,0.2531720399856567,3.6161646842956543,4.382684707641602,1.8520196676254272,1.064745545387268,1.0,1.0,0.5652173757553101,0.0,2.103001356124878,0.0,0.0033903394360095,6.005474090576172,0.242946371436119,0.0485089607536792,0.714849591255188,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1805634051561355,-6.114374160766602
FXBUIQXTDRWUKN-UHFFFAOYSA-N,FXBUIQXTDRWUKN,COc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch1,-5.156009197235107,0.2470622360706329,1.7757453918457031,2.928734064102173,2.5542547702789307,1.053390622138977,1.0,1.0,0.695652186870575,1.0,2.045177936553955,0.0,0.0110814264044165,5.87164831161499,0.2792491018772125,0.1320055425167083,1.0,0.0,0.0,5.0,25.0,4.0,1.0,0.0,0.1693184822797775,-5.156009197235107
FXCQJWRNGGAQKW-UHFFFAOYSA-N,FXCQJWRNGGAQKW,Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCOCC1,geom_drugs,True,batch1,-4.290592193603516,0.2736083567142486,1.763002634048462,1.363814115524292,2.396873235702514,0.994465947151184,1.0,1.0,0.695652186870575,0.0,2.2624928951263428,0.0,0.0384642370045185,2.480742931365967,0.5837854743003845,0.0437749437987804,0.2663256824016571,0.0,0.0,5.0,26.0,4.0,2.0,0.0,0.1351182907819748,-4.290592193603516
FZYHFBDNQVKSGL-UHFFFAOYSA-N,FZYHFBDNQVKSGL,COc1ccccc1NC(NC(=O)c1cccnc1)C(Cl)(Cl)Cl,geom_drugs,True,batch1,-4.73530912399292,0.2100241929292678,4.769428253173828,4.055438995361328,-0.2153385430574417,1.077419400215149,0.9150460958480836,0.7716982960700989,0.4347825944423675,2.0,2.0619056224823,0.0,0.0,4.929201602935791,0.6388198137283325,0.0,1.0,0.0,0.0,7.0,15.0,2.0,3.0,0.0216666664928197,0.2116051912307739,-4.73530912399292
GABNTBQYCRZXHR-UHFFFAOYSA-N,GABNTBQYCRZXHR,CCOC(=O)Nc1ccc2c(c1)nc(CN1CCOCC1)n2C,geom_drugs,True,batch1,-5.008724689483643,0.2775633335113525,1.6739763021469116,1.1266248226165771,2.829275369644165,1.052186369895935,1.0,0.8195165395736694,0.6086956262588501,1.0,2.015455722808838,0.0,0.0787485092878341,2.18993616104126,0.9350592494010924,0.1016277447342872,1.0,0.0,0.0,7.0,15.0,5.0,2.0,0.1026190444827079,0.1931358873844146,-5.008724689483643
GABWFBWQJSFAOF-UHFFFAOYSA-N,GABWFBWQJSFAOF,O=C(NC(=S)NC1CCCc2ccccc21)c1ccc(F)cc1,geom_drugs,True,batch1,-4.9869065284729,0.2430284917354583,1.908896207809448,0.870481550693512,1.925963282585144,1.0342365503311155,1.0,0.9929835200309752,0.6521739363670349,1.0,2.0622525215148926,0.0,0.0,2.426320075988769,0.0,0.0,0.2595936059951782,0.0,0.0,6.0,18.0,3.0,2.0,0.0,0.078025221824646,-4.9869065284729
GADVEFHCFCYFLT-UHFFFAOYSA-N,GADVEFHCFCYFLT,N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(F)c1,geom_drugs,True,batch1,-4.709488868713379,0.1879253536462783,4.9471845626831055,5.217611312866211,1.2255946397781372,0.994465947151184,0.7665035724639893,0.468513935804367,0.4347825944423675,1.0,1.8838828802108765,0.0,0.0,5.298102855682373,0.0,0.0,0.6368617415428162,0.0,0.0,2.0,7.0,3.0,0.0,0.0,0.144797533750534,-4.709488868713379
GAIQFTLQZCZEDW-UHFFFAOYSA-N,GAIQFTLQZCZEDW,CCOC(=O)C1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1,geom_drugs,True,batch1,-8.043697357177734,0.2562326788902282,0.4181686341762543,1.4500634670257568,3.0299038887023926,1.0283011198043823,1.0,1.0,0.8260869383811951,1.0,1.901615023612976,0.0,0.0285317413508892,4.565197944641113,0.3071356117725372,0.0454657115042209,0.3518950343132019,0.0,0.0,7.0,24.0,6.0,2.0,0.6971250176429749,0.2397390007972717,-8.043697357177734
GAKBJPUAVSVXHC-UHFFFAOYSA-N,GAKBJPUAVSVXHC,Cc1ccccc1-n1c(=O)cc(N2CC(C)OC(C)C2)[nH]c1=O,geom_drugs,True,batch1,-7.59416389465332,0.2592078149318695,1.9288537502288816,1.0654687881469729,2.566688776016236,1.0429247617721558,1.0,1.0,0.739130437374115,0.0,2.274122953414917,0.0,0.0147803090512752,1.0926798582077026,0.7929461598396301,0.0448577068746089,1.0,0.0,0.0,10.0,20.0,5.0,2.0,0.1018055528402328,0.1423621624708175,-7.59416389465332
GARHYBXCGPZRRG-UHFFFAOYSA-N,GARHYBXCGPZRRG,CCN(CC)CCCNC(=O)Cn1ccc2ccccc2c1=O,geom_drugs,True,batch1,-5.185774326324463,0.2633216083049774,1.6190671920776367,2.9089598655700684,2.174108028411865,1.110021471977234,1.0,1.0,0.739130437374115,1.0,2.012382984161377,0.0,0.0504536814987659,4.126597881317139,0.1705422699451446,0.1250668913125991,0.5250470638275146,0.0,0.0,6.0,26.0,5.0,3.0,0.0,0.1460940092802047,-5.185774326324463
GARWYNGZYULIQU-UHFFFAOYSA-N,GARWYNGZYULIQU,CSc1ccc(CN(C)CC(=O)NC(C)c2ccccc2)cc1,geom_drugs,True,batch1,-5.172796249389648,0.2302741706371307,4.420723915100098,2.7505428791046143,-0.1050644144415855,1.1446595191955566,1.0,1.0,0.52173912525177,2.0,1.9455715417861936,0.0,0.0,4.816039085388184,0.8888128995895386,0.0,0.5702022314071655,1.0,0.7082794904708862,10.0,20.0,1.0,1.0,0.0,0.1010348349809646,-5.172796249389648
GAWVHTFTDBDBHV-UHFFFAOYSA-N,GAWVHTFTDBDBHV,N#CC(C#N)=C1C(=O)N(CCN2CCCCC2)c2ccccc21,geom_drugs,True,batch1,-4.369360446929932,0.2701190412044525,4.564206123352051,4.052807807922363,0.4310159087181091,1.0297634601593018,1.0,0.9792460799217224,0.4347825944423675,0.0,2.3642590045928955,0.0,0.0373754501342773,3.932095766067505,0.0,0.0854688733816146,0.3480161130428314,0.0,0.0,5.0,23.0,2.0,1.0,0.0741999968886375,0.1413312703371048,-4.369360446929932
GBIPULBTABSEIZ-UHFFFAOYSA-N,GBIPULBTABSEIZ,Cc1ccc(N2CCC(N3CCN(C)C(CCO)C3)CC2)cc1,geom_drugs,True,batch1,-7.378507137298584,0.2701888084411621,2.207651138305664,3.2345807552337646,1.9034453630447388,1.1674551963806152,1.0,1.0,0.695652186870575,1.0,1.827254056930542,0.0,0.0667393803596496,3.056253671646118,0.6564755439758301,0.0670850276947021,1.0,0.0,0.0,10.0,30.0,2.0,2.0,0.0,0.2387889921665191,-7.378507137298584
GBNXURRPBVZGAJ-UHFFFAOYSA-N,GBNXURRPBVZGAJ,CSc1nc(SCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3,geom_drugs,True,batch1,-3.637368440628052,0.2266988605260849,5.080770015716553,5.585604667663574,1.140100359916687,1.1659928560256958,0.9054374098777772,0.8495286703109741,0.3913043439388275,0.0,2.2017555236816406,0.0,0.0003945970383938,7.742135047912598,0.0,0.1371403336524963,0.6141065955162048,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.1249170377850532,-3.637368440628052
GBOHLOVZXPKZEE-UHFFFAOYSA-N,GBOHLOVZXPKZEE,CN1CCN(CCC2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1,geom_drugs,True,batch1,-6.667620658874512,0.3012991845607757,1.5408263206481934,2.79111385345459,2.997278928756714,1.0261505842208862,1.0,1.0,0.695652186870575,1.0,2.092615127563477,0.0,0.1283652484416961,3.8200976848602295,0.711761474609375,0.1413176357746124,0.3100928366184234,0.0,0.0,6.0,24.0,5.0,3.0,0.2911458313465118,0.1823962777853012,-6.667620658874512
GBQDATNPQHMCRH-UHFFFAOYSA-N,GBQDATNPQHMCRH,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccsc1,geom_drugs,True,batch1,-5.794332504272461,0.2519094347953796,3.622833728790283,2.644852876663208,1.7650138139724731,1.0827813148498535,1.0,0.9970521926879884,0.52173912525177,1.0,1.810371994972229,0.0,0.0239628478884696,4.878670692443848,0.883574366569519,0.0484720952808856,0.4841801524162292,1.0,0.8913574814796448,11.0,20.0,2.0,3.0,0.0,0.2195532172918319,-5.794332504272461
GBQHEKAGZSNEBI-UHFFFAOYSA-N,GBQHEKAGZSNEBI,CCOC(=O)c1c(N)nn(C(=O)C(C)(C)C)c1-c1ccccc1,geom_drugs,True,batch1,-3.8457999229431152,0.26108118891716,3.802454471588135,4.312039852142334,1.5458290576934814,1.0574910640716553,1.0,0.6719930768013,0.52173912525177,0.0,2.204811334609986,0.0,0.0203797779977321,2.485778331756592,0.0,0.0463035441935062,0.6394435167312622,0.0,0.0,7.0,13.0,5.0,2.0,0.3779166638851166,0.1773942112922668,-3.8457999229431152
GBRUTJVWVZGMMC-UHFFFAOYSA-N,GBRUTJVWVZGMMC,CN1CCN(c2ccc([N+](=O)[O-])c(Sc3nncn3C)c2)CC1,geom_drugs,True,batch1,-6.164870262145996,0.3035363256931305,2.842881679534912,4.080390930175781,2.074687957763672,1.0422078371047974,1.0,1.0,0.6521739363670349,1.0,2.026686906814575,0.0,0.1354296207427978,3.233594417572021,0.3487341105937958,0.1354678273200988,0.2077713459730148,0.0,0.0,6.0,25.0,4.0,2.0,0.1694166660308838,0.1589096486568451,-6.164870262145996
GBUPZVKLPNCAFO-UHFFFAOYSA-N,GBUPZVKLPNCAFO,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2F)CC1,geom_drugs,True,batch1,-6.338554382324219,0.2417734265327453,3.3171815872192383,3.9695212841033936,1.4328281879425049,1.0611326694488523,1.0,1.0,0.6521739363670349,1.0,1.9505499601364136,0.0,0.0,1.3434077501296997,0.6399975419044495,0.0,0.7320772409439087,0.0,0.0,4.0,25.0,5.0,4.0,0.0,0.1774832308292389,-6.338554382324219
GCAYBTXVNSFGMD-UHFFFAOYSA-N,GCAYBTXVNSFGMD,CC(C)c1ncc(S(=O)(=O)c2ccc(C(F)(F)F)cn2)c(N)n1,geom_drugs,True,batch1,-5.242919445037842,0.2495491504669189,4.455549716949463,5.669702053070068,2.7043678760528564,0.9699785113334656,1.0,0.7238799929618835,0.52173912525177,1.0,1.7978795766830444,0.0,7.531689760753579e-08,9.902929306030272,0.0,0.0113777155056595,0.6881958246231079,0.0,0.0,3.0,15.0,4.0,1.0,0.4314444363117218,0.1316174864768982,-5.242919445037842
GCCGWFDURFMKJE-DYTRJAOYSA-N,GCCGWFDURFMKJE,O=C1CCCC/C1=N\Nc1ccc(OCc2ccccc2)cc1,geom_drugs,True,batch1,-5.538557052612305,0.2522716522216797,3.172208309173584,4.674240112304688,2.3847358226776123,1.048888921737671,1.0,1.0,0.6521739363670349,0.0,2.199082612991333,0.0,0.0,5.789703845977783,0.2477250844240188,0.0,0.7124694585800171,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.293999433517456,-5.538557052612305
GCFVBBMPZROJOD-UHFFFAOYSA-N,GCFVBBMPZROJOD,CCOC(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1,geom_drugs,True,batch1,-4.887024402618408,0.2828288376331329,4.258805751800537,4.9379096031188965,2.2768115997314453,1.0424085855484009,1.0,0.8535974025726318,0.47826087474823,0.0,2.421998977661133,0.0,0.0672134608030319,3.036639928817749,0.558853030204773,0.0676633790135383,0.734778106212616,0.0,0.0,4.0,20.0,4.0,2.0,0.0655555576086044,0.1210927739739418,-4.887024402618408
GCMRCCNEPIXZQI-UHFFFAOYSA-N,GCMRCCNEPIXZQI,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1,geom_drugs,True,batch1,-4.470922470092773,0.2509025335311889,3.422513723373413,4.066004276275635,1.890937685966492,1.092989206314087,1.0,0.7716982960700989,0.5652173757553101,0.0,2.228027105331421,0.0,0.0,7.175992965698242,0.3177160918712616,0.0,0.5034604072570801,0.0,0.0,3.0,15.0,4.0,3.0,0.4225714206695556,0.8695068359375,-4.470922470092773
GCQXUSARUMZBOU-UHFFFAOYSA-O,GCQXUSARUMZBOU,OC(CN1CC[NH+](Cc2ccccc2)CC1)c1ccc(F)cc1,geom_drugs,True,batch1,-5.872723579406738,0.2657426297664642,4.01007890701294,4.2131781578063965,0.8603508472442627,1.0925304889678955,1.0,1.0,0.47826087474823,1.0,1.8263903856277464,0.0,0.0551799274981021,4.049695491790772,0.0,0.1321902275085449,0.3329561352729797,0.0,0.0,1.0,22.0,1.0,1.0,0.0,0.2497601062059402,-5.872723579406738
GCWBXEZDJQNRGP-UHFFFAOYSA-N,GCWBXEZDJQNRGP,CCOC(=O)c1sc(C)c2c1NC(c1ccc(Cl)cc1)NC2=O,geom_drugs,True,batch1,-5.051592350006104,0.2159243673086166,4.826785564422607,4.455975532531738,0.2842621505260467,1.0354121923446655,0.8825435638427734,0.7336087822914124,0.4347825944423675,1.0,1.965577244758606,0.0,0.0051733604632318,6.176682472229004,0.6508655548095703,0.0474028289318084,0.3206807076931,0.0,0.0,7.0,13.0,2.0,2.0,0.0495333336293697,0.1287028789520263,-5.051592350006104
GCWVFAKIMDGKKD-UHFFFAOYSA-O,GCWVFAKIMDGKKD,CCOC(=O)c1c(C[NH+]2CCCCC2)oc2ccc(OC)cc12,geom_drugs,True,batch1,-4.6300859451293945,0.243736982345581,4.009847164154053,4.607442855834961,1.4460012912750244,1.0797992944717407,0.9572774171829224,0.8454599976539612,0.47826087474823,0.0,2.223799228668213,0.0,0.0071495263837277,5.866086483001709,0.2662739753723144,0.0845377147197723,0.4081499278545379,0.0,0.0,4.0,15.0,2.0,4.0,0.0,0.1468513011932373,-4.6300859451293945
GCZSPRCNVUIRGE-UHFFFAOYSA-N,GCZSPRCNVUIRGE,COc1ccc(NC(=O)c2cccnc2N2CCCCC2)cc1,geom_drugs,True,batch1,-4.916000843048096,0.2350260019302368,4.206310749053955,4.852278232574463,2.114619493484497,1.0485447645187378,0.9709548354148864,0.7716982960700989,0.47826087474823,1.0,2.014617443084717,0.0,0.0,4.686905860900879,0.3126867711544037,0.0,0.4093616902828216,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1431306898593902,-4.916000843048096
GDASKSXFXUIWLJ-XYOKQWHBSA-N,GDASKSXFXUIWLJ,CNc1ccc(/C=C2\COc3ccccc3C2=O)cc1[N+](=O)[O-],geom_drugs,True,batch1,-6.5514235496521,0.2599755823612213,2.530078411102295,2.213339567184448,1.7246625423431396,0.9673117995262146,1.0,1.0,0.6521739363670349,0.0,2.1265017986297607,0.0,0.0,5.255598545074463,0.6002659201622009,0.0,0.1449226289987564,0.0,0.0,4.0,21.0,2.0,1.0,0.1192777752876281,0.156282752752304,-6.5514235496521
GDDBPZOTARKUGD-UHFFFAOYSA-N,GDDBPZOTARKUGD,C#CCSC1=C(C#N)C(c2cccs2)C(C(=O)OCC)=C(C)N1,geom_drugs,True,batch1,-5.088962554931641,0.250278890132904,3.824350357055664,4.275281429290772,1.6234203577041626,1.0845017433166504,1.0,0.7676295638084412,0.52173912525177,1.0,1.935513019561768,0.0,0.0204302854835987,5.053044319152832,0.6003230810165405,0.0482049472630023,0.7895529270172119,0.0,0.0,6.0,13.0,2.0,2.0,0.0176666658371686,0.1718146204948425,-5.088962554931641
GDDBWHHEAMEJDJ-UHFFFAOYSA-N,GDDBWHHEAMEJDJ,Cc1cccc(C(=O)NC(=S)NNC(=O)Cc2ccccc2)c1,geom_drugs,True,batch1,-4.743091583251953,0.2422253042459488,2.102097272872925,2.911915779113769,2.806846141815185,1.0499211549758911,1.0,0.8154478669166565,0.695652186870575,1.0,2.0172955989837646,0.0,0.0,4.492473125457764,0.4107659161090851,0.0,0.2491786628961563,0.0,0.0,6.0,13.0,5.0,3.0,0.1704999953508377,0.2305039763450622,-4.743091583251953
GDMHTUBGWVQHLB-UHFFFAOYSA-N,GDMHTUBGWVQHLB,COc1ccccc1C(=O)NNC1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch1,-5.116704940795898,0.2489700615406036,2.3971800804138184,3.345621347427368,1.9912787675857544,0.9737634658813475,1.0,1.0,0.739130437374115,1.0,1.9210788011550903,0.0,0.0,2.1671292781829834,0.9400109648704528,0.0,0.725583016872406,0.0,0.0,6.0,18.0,5.0,4.0,0.4388095140457153,0.1686336398124694,-5.116704940795898
GDPXBSCTYUQYPG-LVZFUZTISA-N,GDPXBSCTYUQYPG,CC(=O)CN1Cc2ccccc2/C1=N\C(=O)Nc1ccccc1,geom_drugs,True,batch1,-5.972839832305908,0.2408430278301239,4.642751693725586,5.252048015594482,1.90645694732666,1.0103225708007812,0.9684513211250304,0.8195165395736694,0.47826087474823,1.0,1.89327073097229,0.0,0.0088582281023263,5.651021957397461,0.0,0.0795488283038139,0.2865520715713501,0.0,0.0,4.0,15.0,2.0,0.0,0.0118000004440546,0.7675570845603943,-5.972839832305908
GDSOBXXXSLNMFT-UHFFFAOYSA-O,GDSOBXXXSLNMFT,COc1cc(C[NH2+]Cc2cc(OC)ccc2OC)cc(OC)c1,geom_drugs,True,batch1,-4.962853908538818,0.2546424269676208,4.081357479095459,4.255643844604492,1.1885260343551636,1.092329740524292,1.0,0.949233889579773,0.52173912525177,1.0,2.062632322311402,0.0,0.0305038951337337,5.126237869262695,0.0,0.1542538553476333,0.2653258144855499,0.0,0.0,9.0,20.0,3.0,4.0,0.0,0.1862300932407379,-4.962853908538818
GDTPBBFFIZMIJF-UHFFFAOYSA-N,GDTPBBFFIZMIJF,CN(C)CCN(Cc1cccs1)S(=O)(=O)c1csc(C(N)=O)c1,geom_drugs,True,batch1,-4.9045186042785645,0.2185561060905456,4.509718894958496,4.514492511749268,1.258502960205078,1.1182222366333008,0.9084532856941224,0.4466391503810882,0.47826087474823,1.0,1.9360955953598025,0.0,0.0020685573108494,6.950301647186279,0.0187238585203886,0.1392386108636856,0.4749805033206939,0.0,0.0,6.0,8.0,4.0,2.0,0.2634444534778595,0.1912259459495544,-4.9045186042785645
GDUJMGMGOGAWPE-UHFFFAOYSA-N,GDUJMGMGOGAWPE,CC(C(=O)NC1CCCC1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.768369197845459,0.2372699230909347,3.71012544631958,4.47828483581543,2.7246687412261963,1.1477562189102173,1.0,1.0,0.5652173757553101,2.0,1.847673177719116,0.0,0.0155902402475476,5.6534833908081055,0.2624536454677582,0.1404269784688949,0.3993329107761383,0.0,0.0,6.0,25.0,2.0,2.0,0.0,0.1809074580669403,-5.768369197845459
GDYUVHBMFVMBAF-LIRRHRJNSA-O,GDYUVHBMFVMBAF,COc1cccc(C(=O)CC[NH2+][C@@H](C)[C@H](O)c2ccccc2)c1,geom_drugs,True,batch1,-6.183527946472168,0.2955631613731384,1.786734104156494,3.1455698013305664,2.717700242996216,1.10113263130188,1.0,1.0,0.6521739363670349,1.0,1.7117667198181152,0.0,0.1217982843518257,3.89892315864563,0.5238605737686157,0.1376190930604934,1.0,1.0,0.7478475570678711,7.0,24.0,3.0,3.0,0.0392500013113021,0.1869807988405227,-6.183527946472168
GEBRCWZLWQDTQY-UHFFFAOYSA-N,GEBRCWZLWQDTQY,Cc1oc(-c2ccoc2)nc1CN(CC1CCC(=O)N1)C(C)C,geom_drugs,True,batch1,-4.978741645812988,0.2171170711517334,4.440994739532471,4.098144054412842,0.921932816505432,1.0793118476867676,0.8671809434890747,0.6938678622245789,0.47826087474823,1.0,1.9704173803329468,0.0,0.020242154598236,5.947741985321045,0.2614390552043915,0.1336585730314254,1.0,1.0,0.4103641808032989,7.0,12.0,3.0,3.0,0.0959166660904884,0.1355915069580078,-4.978741645812988
GEDXHXLJVUDZJO-UHFFFAOYSA-N,GEDXHXLJVUDZJO,COc1cccc(NC(=S)NN=C2CCC(C(C)(C)C)CC2)c1,geom_drugs,True,batch1,-5.05492115020752,0.2501767873764038,0.5706420540809631,1.9255574941635127,3.2469727993011475,1.162494659423828,1.0,0.8973469734191895,0.5652173757553101,0.0,2.3043057918548584,0.0,0.0,3.706115245819092,0.3233193159103393,0.0,1.0,0.0,0.0,4.0,18.0,3.0,1.0,0.0,0.202167272567749,-5.05492115020752
GELJTSWDEGFLTL-UHFFFAOYSA-N,GELJTSWDEGFLTL,CCN(CC(=O)N1CCN(C)CC1)S(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch1,-5.206088542938232,0.3112013339996338,1.99871838092804,2.7989444732666016,1.8970731496810915,1.1263655424118042,1.0,1.0,0.739130437374115,0.0,2.245077133178711,0.0,0.1350612491369247,3.1135549545288086,0.7747939825057983,0.1353138089179992,0.7104151248931885,0.0,0.0,12.0,27.0,6.0,2.0,0.0154999997466802,0.2114115804433822,-5.206088542938232
GESPEPJVFKAUSI-UHFFFAOYSA-N,GESPEPJVFKAUSI,CC(C)c1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch1,-6.269379615783691,0.2504381835460663,0.9542813897132874,1.5949137210845947,2.788469791412353,1.1249319314956665,1.0,1.0,0.6521739363670349,0.0,2.190077781677246,0.0,0.0,1.1480071544647217,0.7957403063774109,0.0,1.0,1.0,0.8917543888092041,12.0,22.0,2.0,2.0,0.0,0.2238433957099914,-6.269379615783691
GEYCOTKXBUTNQD-UHFFFAOYSA-N,GEYCOTKXBUTNQD,Nn1cnnc1SCC(=O)N(C1CCCCC1)C1CCCCC1,geom_drugs,True,batch1,-5.500682830810547,0.2402966767549514,3.098871946334839,4.043541431427002,2.004230499267578,1.141390681266785,1.0,0.6460495591163635,0.6086956262588501,1.0,2.080026865005493,0.0,0.0,3.1516928672790527,0.5378661155700684,0.0,0.6112152934074402,1.0,0.8797134757041931,8.0,12.0,6.0,2.0,0.2840000092983246,0.6688350439071655,-5.500682830810547
GFFXJJHHJSRMJH-UHFFFAOYSA-N,GFFXJJHHJSRMJH,CN(C)c1nc(N(C)C)nc(N(C#N)Cc2ccc(Cl)cc2)n1,geom_drugs,True,batch1,-4.329804420471191,0.2628719210624695,2.6312897205352783,3.578964233398437,1.8832093477249143,1.058724045753479,1.0,1.0,0.695652186870575,0.0,2.302983522415161,0.0,0.0244644694030284,4.849069595336914,0.374973863363266,0.0482829920947551,0.6716652512550354,0.0,0.0,3.0,18.0,4.0,1.0,0.1159999966621398,0.15066859126091,-4.329804420471191
GFIFVSYOSVMMOA-UHFFFAOYSA-N,GFIFVSYOSVMMOA,O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(Br)c(Br)[nH]1,geom_drugs,True,batch1,-5.519697189331055,0.2404231876134872,3.443776845932007,3.4838075637817383,2.371492862701416,1.126422882080078,1.0,1.0,0.6086956262588501,1.0,1.839163303375244,0.0,0.0,5.6499342918396,0.448513925075531,0.0,0.4107342958450317,0.0,0.0,5.0,26.0,2.0,2.0,0.0,0.1772397607564926,-5.519697189331055
GFNBQEKONMOENK-UHFFFAOYSA-N,GFNBQEKONMOENK,COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCCCC2)c1,geom_drugs,True,batch1,-4.721235752105713,0.2321333885192871,4.1933135986328125,4.753627300262451,1.4239643812179563,1.0706809759140017,0.8835157155990601,0.7716982960700989,0.4347825944423675,1.0,2.0201187133789062,0.0,0.0439982041716575,3.765913486480713,0.3413719534873962,0.0476657636463642,0.8372285962104797,0.0,0.0,3.0,15.0,2.0,2.0,0.0437222234904766,0.1891634911298751,-4.721235752105713
GFTPUBDHAOERER-UHFFFAOYSA-N,GFTPUBDHAOERER,CC1CN(c2cc(=O)n(-c3cccc(Br)c3)c(=O)[nH]2)CC(C)O1,geom_drugs,True,batch1,-6.764951229095459,0.2590601444244385,1.2441833019256592,2.815751314163208,2.7509241104125977,1.0533620119094849,1.0,1.0,0.739130437374115,0.0,2.3715980052948,0.0,0.0155185861513018,2.0218796730041504,0.1661612689495086,0.0439115539193153,0.8379695415496826,0.0,0.0,3.0,17.0,5.0,1.0,0.1018055528402328,0.1191824525594711,-6.764951229095459
GGHHRCYBIUNDLA-KYUVICOMSA-N,GGHHRCYBIUNDLA,CCCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1ccc(N)cc1,geom_drugs,True,batch1,-4.7478346824646,0.2390743345022201,3.777652978897095,4.16015625,1.5611015558242798,1.121405005455017,0.9943947792053224,0.8195165395736694,0.47826087474823,1.0,1.9621844291687007,0.0,0.0,3.107595920562744,0.4436784088611603,0.0,0.7447307109832764,0.0,0.0,6.0,15.0,2.0,2.0,0.1306666731834411,0.1191223412752151,-4.7478346824646
GGOJHDVZKAYHEJ-UHFFFAOYSA-N,GGOJHDVZKAYHEJ,O=C(CSc1nnc(NCc2ccccc2)s1)N1CCOCC1,geom_drugs,True,batch1,-5.531801700592041,0.2413424402475357,1.5298818349838257,2.4824697971343994,3.298780918121338,1.0745233297348022,1.0,0.598231315612793,0.5652173757553101,1.0,1.9433282613754272,0.0,0.0,3.7572174072265625,0.0,0.0,0.664024829864502,0.0,0.0,0.0,12.0,5.0,2.0,0.1020833328366279,0.1320342421531677,-5.531801700592041
GGQVTTAQLILKDI-UHFFFAOYSA-N,GGQVTTAQLILKDI,CC12CN(NC(=O)c3ccccc3F)C3(C#N)CC1CCC23C,geom_drugs,True,batch1,-5.169983863830566,0.2535271644592285,3.5506207942962646,4.248817443847656,1.6561352014541626,1.026265263557434,1.0,0.7964256405830383,0.52173912525177,0.0,2.314947843551636,0.0,0.0,2.911935806274414,0.5979800224304199,0.0,0.3726110160350799,0.0,0.0,6.0,14.0,3.0,0.0,0.0,0.1498707830905914,-5.169983863830566
GGXKWVWZWMLJEH-UHFFFAOYSA-N,GGXKWVWZWMLJEH,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,geom_drugs,True,batch1,-5.7249674797058105,0.2455017566680908,2.4573395252227783,3.7784481048583984,2.2176902294158936,1.028128981590271,1.0,0.8714034557342529,0.6086956262588501,1.0,1.600953459739685,0.0,0.0046604997478425,6.166589736938477,0.2819480895996094,0.0420679599046707,1.0,1.0,0.8708525896072388,8.0,16.0,5.0,2.0,0.5761111378669739,0.342423528432846,-5.7249674797058105
GHCCBWMZKJQGLS-OAHLLOKOSA-N,GHCCBWMZKJQGLS,O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@@H]1CN1CCCC1,geom_drugs,True,batch1,-6.199094772338867,0.2853491306304931,0.502666711807251,1.4310095310211182,3.1204617023468018,1.1530035734176636,1.0,1.0,0.695652186870575,0.0,2.3543038368225098,0.0,0.0780565440654754,4.493208885192871,0.4255692660808563,0.1185732558369636,0.8785089254379272,0.0,0.0,5.0,29.0,3.0,1.0,0.0,0.202632799744606,-6.199094772338867
GHCCBWMZKJQGLS-UHFFFAOYSA-N,GHCCBWMZKJQGLS,O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1,geom_drugs,True,batch1,-5.95156717300415,0.2712990641593933,0.4674967527389526,2.03942346572876,2.976417779922486,1.1530609130859375,1.0,1.0,0.739130437374115,0.0,2.223357677459717,0.0,0.0468348935246467,4.214054584503174,0.2306239455938339,0.1211285591125488,0.3511165082454681,0.0,0.0,13.0,30.0,3.0,2.0,0.0,0.2219404429197311,-5.95156717300415
GHCHQARBGJOQFS-UHFFFAOYSA-N,GHCHQARBGJOQFS,N#Cc1ccsc1NC(=O)CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-6.400303363800049,0.2813247740268707,3.501652479171753,4.197654247283936,1.368585228919983,1.037218689918518,1.0,1.0,0.6086956262588501,1.0,1.8928523063659668,0.0,0.0854805260896682,4.420653343200684,0.3567868769168854,0.1240627020597457,0.6210721135139465,0.0,0.0,7.0,24.0,3.0,2.0,0.1021666675806045,0.1590286940336227,-6.400303363800049
GHCVYILDDNHSNH-ZPHPHTNESA-N,GHCVYILDDNHSNH,Cc1ccc(N2C(=O)CS/C2=N\C(=S)Nc2ccccc2)cc1,geom_drugs,True,batch1,-4.578454971313477,0.2130381166934967,5.07434606552124,4.13045597076416,0.1599518060684204,1.0460788011550903,0.8825435638427734,0.6460495591163635,0.4347825944423675,1.0,1.9301950931549072,0.0,0.0,7.371827125549316,0.4294747710227966,0.0,0.3483809232711792,0.0,0.0,10.0,12.0,2.0,1.0,0.0,0.1877011507749557,-4.578454971313477
GHDDGGYPMOXAHS-UHFFFAOYSA-N,GHDDGGYPMOXAHS,CCOC(=O)C1CCN(c2c(NCCC(C)C)c(=O)c2=O)CC1,geom_drugs,True,batch1,-4.844118118286133,0.2487906366586685,3.77521014213562,4.276934146881104,1.8641387224197388,1.1201146841049194,1.0,1.0,0.52173912525177,1.0,2.092776298522949,0.0,0.0184457227587699,2.2885258197784424,0.0,0.0454074442386627,0.3832934200763702,0.0,0.0,3.0,23.0,3.0,2.0,0.1309166699647903,0.1303110122680664,-4.844118118286133
GHESIEOXDYPDSC-UHFFFAOYSA-N,GHESIEOXDYPDSC,COCCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,geom_drugs,True,batch1,-5.041891098022461,0.2305314391851425,4.42484188079834,5.3824334144592285,2.610645294189453,1.0128458738327026,0.9206330180168152,0.7716982960700989,0.4347825944423675,1.0,1.899420142173767,0.0,0.0129848299548029,5.60060453414917,0.4000520706176758,0.0548447854816913,0.7471168637275696,0.0,0.0,5.0,15.0,2.0,1.0,0.2527036964893341,0.1592689305543899,-5.041891098022461
GHHBOEVYGHHKAY-UHFFFAOYSA-N,GHHBOEVYGHHKAY,CCSC1=C(C#N)C2(CCCCC2)C2=C(CC(C)(C)CC2=O)N1,geom_drugs,True,batch1,-5.383510589599609,0.2402717173099517,4.032287120819092,4.511955261230469,1.3711113929748535,1.145032286643982,1.0,1.0,0.6086956262588501,1.0,1.7212462425231934,0.0,0.0,4.270726203918457,0.0061269761063158,0.0,0.0578709952533245,0.0,0.0,5.0,23.0,2.0,2.0,0.0,0.2494601309299469,-5.383510589599609
GHIBWRMRRBOMMA-KRWDZBQOSA-N,GHIBWRMRRBOMMA,CC(C)C[C@@H](CO)N1CCN(Cc2ccc(Br)cc2)CCC1=O,geom_drugs,True,batch1,-5.910524845123291,0.2900277078151703,3.0547003746032715,4.169495105743408,2.670947551727295,1.177376389503479,1.0,1.0,0.5652173757553101,1.0,1.8532007932662964,0.0,0.1109032183885574,2.516996383666992,0.7233104109764099,0.124621532857418,1.0,0.0,0.0,4.0,25.0,1.0,2.0,0.0,0.1364326328039169,-5.910524845123291
GHJVYJDVXCSCKT-UHFFFAOYSA-N,GHJVYJDVXCSCKT,CC(C)CN1CCN(Cc2nc3ccccc3s2)CC1CCO,geom_drugs,True,batch1,-6.495965003967285,0.2659185230731964,2.0917391777038574,1.2588093280792236,1.9781196117401123,1.150996446609497,1.0,1.0,0.695652186870575,1.0,1.800289273262024,0.0,0.0570745728909969,4.540067672729492,0.605552077293396,0.089416392147541,0.4945307075977325,1.0,0.9286257028579712,10.0,23.0,3.0,2.0,0.0,0.164625659584999,-6.495965003967285
GHKXGQLUNORSBI-CAPFRKAQSA-N,GHKXGQLUNORSBI,COc1ccccc1N/N=C(\C(C)=O)C(=S)Nc1ccccc1,geom_drugs,True,batch1,-5.0803656578063965,0.2420852035284042,4.125021457672119,5.062397480010986,3.041539430618286,1.0531612634658811,1.0,0.7716982960700989,0.52173912525177,1.0,1.8936235904693604,0.0,0.0,3.641706705093384,0.4897071719169616,0.0,1.0,0.0,0.0,4.0,15.0,4.0,1.0,0.036266665905714,0.1596278697252273,-5.0803656578063965
GHMAZSADYOAIQY-UHFFFAOYSA-N,GHMAZSADYOAIQY,CSc1ccc(C2C3(C#N)C(N)=NC4(OCCO4)C23C#N)cc1,geom_drugs,True,batch1,-5.029892921447754,0.2197348028421402,4.605676651000977,5.571469306945801,2.2495548725128174,1.0083154439926147,0.8592575192451477,0.7716982960700989,0.3913043439388275,0.0,2.3728668689727783,0.0,0.0,7.893492698669434,0.0,0.0,0.5512838959693909,0.0,0.0,3.0,15.0,0.0,0.0,0.0,0.3372308015823364,-5.029892921447754
GHNGTFHFZDQJHV-UHFFFAOYSA-N,GHNGTFHFZDQJHV,O=C(c1ccc(Br)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch1,-7.10514497756958,0.2508262991905212,1.892054557800293,1.6865382194519043,2.8569798469543457,1.0595269203186035,1.0,1.0,0.6521739363670349,2.0,1.8462045192718504,0.0,0.0422081053256988,5.632318496704102,0.6630777716636658,0.1852405965328216,0.1863472759723663,0.0,0.0,6.0,24.0,3.0,2.0,0.0102000003680586,0.1758116036653518,-7.10514497756958
GHOFCLHZVHUIDP-KPSZGOFPSA-N,GHOFCLHZVHUIDP,C/C(=N\Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)c1ccc(O)cc1,geom_drugs,True,batch1,-4.588294506072998,0.2436457574367523,3.50858736038208,2.760569334030152,2.4961016178131104,1.0245161056518557,1.0,0.7716982960700989,0.47826087474823,1.0,1.7523034811019895,0.0,0.0,5.210032939910889,0.0,0.0,0.4180716276168823,0.0,0.0,5.0,14.0,3.0,0.0,0.2900833189487457,0.1468068659305572,-4.588294506072998
GHSDZGAZZXDBDK-UHFFFAOYSA-N,GHSDZGAZZXDBDK,O=C(NCCCN1CCOCC1)C(=O)NCc1ccccc1Cl,geom_drugs,True,batch1,-5.573423385620117,0.2392678409814834,2.903875827789306,3.917390823364258,2.279038906097412,1.1014766693115234,1.0,0.9589627385139464,0.6086956262588501,2.0,1.7987579107284546,0.0,0.018932556733489,4.7208170890808105,0.1984421759843826,0.0675083473324775,1.0,0.0,0.0,10.0,18.0,4.0,2.0,0.1185555532574653,0.2461283802986145,-5.573423385620117
GHYNVHHGNITEER-DJKKODMXSA-N,GHYNVHHGNITEER,COc1cccc(/C=N/NC(N)=S)c1OCc1cccc(Cl)c1,geom_drugs,True,batch1,-4.778651714324951,0.2278342694044113,4.142815113067627,4.029886245727539,1.185299277305603,1.067612886428833,0.9451314210891724,0.8333140015602112,0.47826087474823,1.0,1.7900679111480713,0.0,0.0,6.4923505783081055,0.293803721666336,0.0,1.0,0.0,0.0,4.0,15.0,2.0,3.0,0.0591333322227001,0.1591016948223114,-4.778651714324951
GHZWNJIPMIOKHI-UHFFFAOYSA-N,GHZWNJIPMIOKHI,Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1,geom_drugs,True,batch1,-5.737732410430908,0.2412084341049194,0.9446082711219788,1.1996372938156128,2.7379391193389893,1.0794838666915894,1.0,0.6460495591163635,0.6086956262588501,1.0,1.9862720966339111,0.0,0.0,3.675220012664795,0.0,0.0,0.6429948210716248,0.0,0.0,3.0,12.0,6.0,1.0,0.4305000007152557,0.1697201877832412,-5.737732410430908
GIARZSALMUOKQS-UHFFFAOYSA-N,GIARZSALMUOKQS,CCCCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21,geom_drugs,True,batch1,-4.678550720214844,0.1989052891731262,5.088531970977783,5.4326348304748535,1.351520299911499,1.0188673734664917,0.8194095492362976,0.7020052075386047,0.3478260934352875,1.0,1.9408611059188845,0.0,0.0,5.008471965789795,0.208900898694992,0.0,0.8168601393699646,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.4619002342224121,-4.678550720214844
GICLVULQWFFDEX-UHFFFAOYSA-N,GICLVULQWFFDEX,CC12CN(NC(=O)c3ccc(Cl)cc3)C3(C#N)CC1CCC23C,geom_drugs,True,batch1,-4.972070693969727,0.2515302896499634,3.3794853687286377,4.320229530334473,2.285414218902588,1.068272352218628,1.0,1.0,0.695652186870575,0.0,2.2559165954589844,0.0,0.0,4.668157577514648,0.4333918988704681,0.0,0.7535927891731262,0.0,0.0,12.0,26.0,4.0,0.0,0.0,0.234166607260704,-4.972070693969727
GIHUFWCTOZJUSI-UHFFFAOYSA-N,GIHUFWCTOZJUSI,COc1ccc(C(=O)NC(=S)N(C)Cc2ccccc2)cc1Br,geom_drugs,True,batch1,-4.530636787414551,0.2407694905996322,4.896236896514893,3.870273113250733,0.4428490698337555,1.1002150774002075,1.0,0.8487329483032227,0.52173912525177,1.0,2.060478448867798,0.0,0.0,4.418931484222412,0.4661577939987182,0.0,0.7857416868209839,0.0,0.0,8.0,14.0,3.0,2.0,0.0,0.1735461354255676,-4.530636787414551
GIJQRLMBNAHVIZ-UHFFFAOYSA-N,GIJQRLMBNAHVIZ,CCCCCc1c(C)nc(N2CCc3ccccc3C2)[nH]c1=O,geom_drugs,True,batch1,-6.071005344390869,0.2307863384485244,3.3546900749206543,3.006007194519043,1.441163420677185,1.0992401838302612,1.0,0.9970521926879884,0.5652173757553101,2.0,1.8525872230529783,0.0,0.0,5.504906177520752,0.3441960215568542,0.0,0.1223532035946846,0.0,0.0,10.0,20.0,3.0,1.0,0.0,0.1638617813587188,-6.071005344390869
GIJXKZJWITVLHI-PMOLBWCYSA-O,GIJXKZJWITVLHI,C[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch1,-5.0417656898498535,0.2764122188091278,3.243701696395874,2.4520952701568604,1.8558872938156128,1.1072688102722168,1.0,1.0,0.52173912525177,0.0,2.478278875350952,0.0,0.0572336576879024,2.532899856567383,0.0,0.1279378980398178,1.0,0.0,0.0,15.0,26.0,2.0,2.0,0.0,0.1173819079995155,-5.0417656898498535
GIJXKZJWITVLHI-UHFFFAOYSA-O,GIJXKZJWITVLHI,C[NH+]1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch1,-5.006433010101318,0.2916052639484405,3.2569191455841064,4.298394680023193,2.260506391525269,1.1080716848373413,1.0,1.0,0.5652173757553101,0.0,2.3881194591522217,0.0,0.0910221487283706,1.9970433712005613,0.4433174133300781,0.1306966543197631,0.5046892762184143,0.0,0.0,10.0,28.0,2.0,2.0,0.0,0.1654820740222931,-5.006433010101318
GIJXKZJWITVLHI-YOFSQIOKSA-N,Benztropine,CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2,labeled,True,batch0|batch1,-5.0417656898498535,0.2765419781208038,3.243701696395874,2.4520952701568604,1.8558872938156128,1.0992114543914795,1.0,1.0,0.52173912525177,0.0,2.478278875350952,0.0,0.0572336576879024,2.532899856567383,0.0,0.1279378980398178,1.0,0.0,0.0,15.0,26.0,2.0,2.0,0.0,0.1173819079995155,-5.0417656898498535
GIKLLZIRTRLDOU-UHFFFAOYSA-N,GIKLLZIRTRLDOU,NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc(F)cc2)cc1,geom_drugs,True,batch1,-6.961122989654541,0.2321069836616516,0.6453906297683716,1.9827492237091064,3.351003885269165,1.052645206451416,1.0,1.0,0.6521739363670349,2.0,1.7800129652023315,0.0,0.0,4.29247522354126,0.8101535439491272,0.0,0.6035000085830688,1.0,0.952600598335266,8.0,21.0,2.0,1.0,0.1614666730165481,0.3989624083042145,-6.961122989654541
GINUNSDDYUXGBV-UHFFFAOYSA-N,GINUNSDDYUXGBV,S=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-6.175695419311523,0.2410207390785217,2.6475398540496826,4.058220863342285,2.217686891555786,1.0873404741287231,1.0,1.0,0.6521739363670349,1.0,2.0885050296783447,0.0,0.0,4.262526512145996,0.3049392998218536,0.0,0.6618821024894714,0.0,0.0,3.0,21.0,4.0,3.0,0.0,0.1483025252819061,-6.175695419311523
GITFNMZGMQLGOX-UHFFFAOYSA-N,GITFNMZGMQLGOX,COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)NCC2,geom_drugs,True,batch1,-5.527008056640625,0.1822692304849624,4.907379150390625,4.60963773727417,0.296297162771225,1.0136487483978271,0.7456008791923523,0.5722878575325012,0.3913043439388275,1.0,1.770777702331543,0.0,0.0031229106243699,6.745902061462402,0.0,0.1447876244783401,1.0,0.0,0.0,4.0,11.0,3.0,1.0,0.1135833337903022,0.1517049074172973,-5.527008056640625
GITNUAYFCLMUPR-LCYFTJDESA-N,GITNUAYFCLMUPR,CN1/C(=C\C=C2C(=O)NC(=O)NC2=O)C(C)(C)c2ccccc21,geom_drugs,True,batch1,-4.953383445739746,0.2656303346157074,3.1783950328826904,4.0999956130981445,2.0548975467681885,0.999426543712616,1.0,0.6938678622245789,0.6086956262588501,0.0,2.178106546401977,0.0,0.0219082962721586,1.5557762384414673,0.72893226146698,0.0430659800767898,1.0,1.0,0.7488291263580322,5.0,11.0,6.0,2.0,0.3084999918937683,0.1263145953416824,-4.953383445739746
GIUYDMLIDDBHDC-UHFFFAOYSA-N,GIUYDMLIDDBHDC,CCOc1ccccc1NC(=S)Nc1ccc(S(N)(=O)=O)cc1,geom_drugs,True,batch1,-5.185989856719971,0.2417098432779312,1.3620349168777466,2.937666416168213,2.5511178970336914,1.0629104375839231,1.0,0.86733478307724,0.739130437374115,1.0,1.948828935623169,0.0,0.0,3.645893812179565,0.7136676907539368,0.0,0.6191335320472717,1.0,0.9829337000846864,8.0,15.0,5.0,3.0,0.4645833373069763,0.4405759274959564,-5.185989856719971
GIWJBXDWEIKPAK-UHFFFAOYSA-N,GIWJBXDWEIKPAK,COc1ccccc1N1CN(CCc2ccccc2)CNC1=S,geom_drugs,True,batch1,-5.953161239624023,0.2510739266872406,2.7661609649658203,1.874267578125,1.4838098287582395,1.0849891901016235,1.0,1.0,0.6521739363670349,0.0,2.1096229553222656,0.0,0.0,3.7785239219665527,0.6085443496704102,0.0,0.4761489629745483,0.0,0.0,10.0,26.0,3.0,3.0,0.0,0.1629512459039688,-5.953161239624023
GJEGMRJNCYACLS-XSFVSMFZSA-N,GJEGMRJNCYACLS,COc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)cc1,geom_drugs,True,batch1,-4.736913204193115,0.2507117390632629,4.441067218780518,5.367096900939941,3.346510648727417,1.1037132740020752,1.0,0.9232904314994812,0.47826087474823,0.0,2.113351345062256,0.0,0.0,6.155267715454102,0.215040236711502,0.0,0.7769694924354553,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.2126540243625641,-4.736913204193115
GJEPFNGOMIWOHX-UHFFFAOYSA-N,GJEPFNGOMIWOHX,Nc1ccccc1SC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,geom_drugs,True,batch1,-7.282402038574219,0.2426639795303344,0.7883076071739197,1.606938362121582,3.1666815280914307,1.0408315658569336,1.0,1.0,0.739130437374115,1.0,1.953389406204224,0.0,0.0,2.410123109817505,0.0,0.0,0.8286420106887817,0.0,0.0,8.0,20.0,3.0,1.0,0.0425000004470348,0.1576025784015655,-7.282402038574219
GJJUIEDKDMPUJQ-UHFFFAOYSA-N,GJJUIEDKDMPUJQ,O=C(Nc1ccccc1)N1CCN(CCc2ccccc2)CC1,geom_drugs,True,batch1,-5.205474853515625,0.2847678661346435,2.300700426101685,3.7951834201812735,2.59169864654541,1.0787097215652466,1.0,1.0,0.6521739363670349,0.0,2.226419687271118,0.0,0.0745318830013275,3.390125274658203,0.4506068229675293,0.0752084776759147,0.5199404954910278,0.0,0.0,5.0,23.0,4.0,2.0,0.0,0.1383078396320343,-5.205474853515625
GJOUQGPKJDBKFQ-UHFFFAOYSA-N,GJOUQGPKJDBKFQ,CCCCOc1ccc(-c2c(C#N)c(N)[nH]c(=S)c2C#N)cc1,geom_drugs,True,batch1,-3.4679155349731445,0.2522820830345154,4.82332181930542,5.0094146728515625,1.147114396095276,1.0486594438552856,1.0,1.0,0.47826087474823,0.0,2.310670852661133,0.0,0.0,10.148229598999023,0.0,0.0,0.0307910125702619,0.0,0.0,9.0,22.0,1.0,1.0,0.1287333369255066,0.3316242396831512,-3.4679155349731445
GJRPTEZZYDDVJF-UHFFFAOYSA-N,GJRPTEZZYDDVJF,COc1ccc(CCC(C)NCCc2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch1,-5.457723617553711,0.2397717386484146,3.261296033859253,3.909237146377564,3.1667065620422363,1.1630107164382937,1.0,1.0,0.5652173757553101,2.0,1.9434465169906616,0.0,0.0213271435350179,5.341656684875488,0.0,0.1342630833387375,0.8959807753562927,0.0,0.0,7.0,25.0,2.0,1.0,0.0,0.1712742894887924,-5.457723617553711
GJSVBDIJGKQRAB-UHFFFAOYSA-N,GJSVBDIJGKQRAB,OCC1(CC2CCCCO2)CCN(Cc2cccc(O)c2)CC1,geom_drugs,True,batch1,-7.234652519226074,0.2384340465068817,2.50426983833313,2.306671142578125,2.648445606231689,1.139612913131714,1.0,1.0,0.6521739363670349,2.0,1.6958848237991333,0.0,0.0180542711168527,0.3632057309150696,0.9894661903381348,0.1349943280220031,1.0,0.0,0.0,11.0,28.0,2.0,3.0,0.0,0.2711878418922424,-7.234652519226074
GJVDYXXRRVDGED-UHFFFAOYSA-N,GJVDYXXRRVDGED,Cc1c(C(O)CN2CCC(C(N)=O)CC2)c2ccccc2n1C,geom_drugs,True,batch1,-6.032898902893066,0.2543694674968719,3.0420830249786377,3.7006924152374254,1.7659810781478882,1.093878149986267,1.0,1.0,0.5652173757553101,2.0,1.8091943264007568,0.0,0.0521874167025089,2.7935009002685547,0.0,0.1087768971920013,0.8658048510551453,0.0,0.0,6.0,22.0,4.0,2.0,0.1532000005245208,0.2139699310064315,-6.032898902893066
GJYMILHSJIZOBD-UHFFFAOYSA-N,GJYMILHSJIZOBD,CN(C)C1(CNC(=O)c2ccc(S(C)(=O)=O)cc2)CCCCC1,geom_drugs,True,batch1,-5.650484085083008,0.2053108960390091,4.704575061798096,5.513227462768555,2.621009588241577,1.1402150392532349,0.8973131775856018,0.6979365348815918,0.4347825944423675,2.0,2.0628552436828613,0.0,0.0015053598908707,6.9455156326293945,0.0,0.1004239693284034,1.0,0.0,0.0,3.0,14.0,2.0,0.0,0.0432000011205673,0.168464794754982,-5.650484085083008
GJZBUNDRCJEECE-UHFFFAOYSA-N,GJZBUNDRCJEECE,CSc1ccc(CN(C)C(C)C(=O)NCc2ccccc2)cc1,geom_drugs,True,batch1,-4.894631862640381,0.2502932250499725,4.0122833251953125,4.972856521606445,2.8609442710876465,1.1418781280517578,1.0,1.0,0.52173912525177,0.0,2.201040267944336,0.0,0.0,6.152897834777832,0.2228356897830963,0.0,0.2424761205911636,0.0,0.0,4.0,21.0,1.0,1.0,0.0,0.0842418745160102,-4.894631862640381
GJZFJSQYYRPXGL-UHFFFAOYSA-N,GJZFJSQYYRPXGL,CN(C)S(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,geom_drugs,True,batch1,-4.825366497039795,0.2566727697849273,4.497307777404785,5.693378925323486,2.7670133113861084,0.9911684393882751,1.0,0.7498234510421753,0.52173912525177,0.0,2.494104146957397,0.0,2.1535817573692384e-09,10.886703491210938,0.0,0.0112023288384079,0.6486524343490601,0.0,0.0,9.0,16.0,4.0,0.0,0.0306666661053895,0.1385519802570343,-4.825366497039795
GKDUYXVSKICLPV-UHFFFAOYSA-N,GKDUYXVSKICLPV,COc1cc(NC(=S)N2CCC(C(N)=O)CC2)c(OC)cc1Cl,geom_drugs,True,batch1,-5.893743515014648,0.2407616823911667,4.1848907470703125,5.051631927490234,2.3936686515808105,1.100673794746399,1.0,0.7498234510421753,0.52173912525177,1.0,2.0608041286468506,0.0,0.0,1.8165711164474487,0.494350403547287,0.0,0.8617939949035645,1.0,0.2506449818611145,6.0,15.0,4.0,2.0,0.1868888884782791,0.1875351816415786,-5.893743515014648
GKGCLPKLLFABEQ-UHFFFAOYSA-N,GKGCLPKLLFABEQ,CN1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1,geom_drugs,True,batch1,-4.188912868499756,0.2531167566776275,3.522391557693481,3.96854305267334,1.7704529762268066,1.0327454805374146,1.0,1.0,0.5652173757553101,0.0,2.144241571426392,0.0,0.0,4.4953155517578125,0.4042994081974029,0.0,1.0,0.0,0.0,5.0,25.0,2.0,3.0,0.0704285725951194,0.1540387719869613,-4.188912868499756
GKMOLWLDSYCZBV-UHFFFAOYSA-N,GKMOLWLDSYCZBV,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1C,geom_drugs,True,batch1,-5.801990985870361,0.2577537596225738,3.22929310798645,3.678363561630249,2.038069248199463,1.141648769378662,1.0,1.0,0.6086956262588501,0.0,2.157533645629883,0.0,0.0165753811597824,5.149504661560059,0.4386864304542541,0.0428652241826057,0.6974921822547913,0.0,0.0,9.0,27.0,2.0,3.0,0.0,0.1203938052058219,-5.801990985870361
GKQPUWDIRKTEGS-UHFFFAOYSA-N,GKQPUWDIRKTEGS,CCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1N,geom_drugs,True,batch1,-6.551229953765869,0.2022011429071426,4.410109996795654,4.731174468994141,3.3428285121917725,0.9973620176315308,0.8595577478408813,0.7721186280250549,0.47826087474823,2.0,1.9038006067276,0.0,0.002944910665974,0.8549790978431702,0.9028920531272888,0.0116447946056723,1.0,0.0,0.0,3.0,14.0,1.0,1.0,0.0717500001192092,0.2090066820383072,-6.551229953765869
GLBHOFDFQYITJT-UHFFFAOYSA-N,GLBHOFDFQYITJT,NC(=O)c1oc2ccc(Cl)cc2c1NC(=O)CN1CCOCC1,geom_drugs,True,batch1,-5.8381757736206055,0.2281512469053268,4.190781593322754,4.727818012237549,1.908292412757873,1.0073978900909424,0.9725931882858276,0.8292453289031982,0.52173912525177,2.0,1.9444034099578853,0.0,0.0,5.564752101898193,0.2929154932498932,0.0,0.6498817801475525,0.0,0.0,1.0,13.0,2.0,3.0,0.1800000071525573,0.2121176123619079,-5.8381757736206055
GLBZPJVELAFNCT-UHFFFAOYSA-N,GLBZPJVELAFNCT,CC1CCCN(c2ccc(C(=O)NCc3ccccc3)cn2)C1,geom_drugs,True,batch1,-6.84507417678833,0.2411821037530899,3.648595094680786,4.593265533447266,3.194220304489136,1.0805160999298096,1.0,1.0,0.5652173757553101,1.0,1.764176368713379,0.0,0.0,6.744332313537598,0.0,0.0,0.4648677706718445,0.0,0.0,11.0,26.0,2.0,1.0,0.0,0.2119335830211639,-6.84507417678833
GLEPTLUYSWJKQZ-GZTJUZNOSA-N,GLEPTLUYSWJKQZ,CCCOc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])c(O)c1,geom_drugs,True,batch1,-4.864552974700928,0.2546946108341217,1.0863866806030271,2.608574628829956,3.08256459236145,1.01089608669281,1.0,0.8932783007621765,0.6086956262588501,0.0,2.224159479141236,0.0,0.0,6.067820549011231,0.1709480136632919,0.0,0.2568291127681732,0.0,0.0,6.0,15.0,4.0,2.0,0.3522857129573822,0.1353220641613006,-4.864552974700928
GLSDNNXBOJAKNR-UHFFFAOYSA-N,GLSDNNXBOJAKNR,COC(=O)Cc1ccc(NC(=S)NCc2ccccc2Cl)cc1,geom_drugs,True,batch1,-5.056407928466797,0.2695386111736297,2.6775894165039062,2.811811208724976,1.3449077606201172,1.0843584537506104,1.0,0.8195165395736694,0.5652173757553101,0.0,2.2669358253479004,0.0,0.0409999825060367,2.7359960079193115,0.425374835729599,0.0432672724127769,0.7864762544631958,0.0,0.0,9.0,15.0,4.0,2.0,0.0,0.1517537981271743,-5.056407928466797
GLVPLWRRRYYGLH-UHFFFAOYSA-N,GLVPLWRRRYYGLH,Cc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,-6.109664916992188,0.2756931781768799,1.4173341989517212,0.8720845580101013,2.67240309715271,1.097146987915039,1.0,1.0,0.6521739363670349,0.0,2.31075668334961,0.0,0.0552656054496765,4.049925804138184,0.2719021737575531,0.1324084401130676,0.4964259266853332,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.1336316466331482,-6.109664916992188
GLVYBESKBNVJPG-UHFFFAOYSA-N,GLVYBESKBNVJPG,CCOC(=O)N1CCN(C(=S)Nc2ccccc2C(C)C)CC1,geom_drugs,True,batch1,-5.363293647766113,0.2622724771499634,4.124748706817627,4.397254943847656,0.8899268507957458,1.1360000371932983,1.0,0.927359104156494,0.5652173757553101,0.0,2.1146085262298584,0.0,0.0265220664441585,1.7287352085113523,0.3294585347175598,0.0455646440386772,1.0,0.0,0.0,10.0,21.0,5.0,4.0,0.0,0.1639715880155563,-5.363293647766113
GMAAOHUBPTUOMJ-IBGZPJMESA-N,GMAAOHUBPTUOMJ,S=C1NC[C@H](CC2CCCCC2)N1CCCCC1CCCCC1,geom_drugs,True,batch1,-5.495840549468994,0.2400127202272415,1.1541318893432615,2.426504850387573,2.661303758621216,1.259412169456482,1.0,1.0,0.6086956262588501,1.0,2.087836980819702,0.0,0.0,3.2962350845336914,0.0,0.0,0.9793234467506408,0.0,0.0,9.0,28.0,2.0,2.0,0.0,0.2158896625041961,-5.495840549468994
GMDOCSOSEKSTBI-UHFFFAOYSA-N,GMDOCSOSEKSTBI,Cc1ccccc1C(=O)Nc1ccc(N2CCN(C)CC2)nc1,geom_drugs,True,batch1,-6.147089004516602,0.2996688783168793,2.271336793899536,3.781205654144287,2.2014269828796387,1.064344048500061,1.0,1.0,0.6521739363670349,1.0,2.016092538833618,0.0,0.1289084404706955,3.751115560531616,0.6921252012252808,0.1390779465436935,0.3387078940868377,0.0,0.0,9.0,20.0,5.0,3.0,0.0,0.1630646735429763,-6.147089004516602
GMGNANMGPWIVKE-UHFFFAOYSA-O,GMGNANMGPWIVKE,COc1ccc(C[NH+]2CCCC(C(=O)N3CCCCC3)C2)cc1,geom_drugs,True,batch1,-5.938961982727051,0.3080398738384247,3.0084269046783447,3.805921077728272,2.118480443954468,1.1398422718048096,1.0,1.0,0.6086956262588501,0.0,2.326214075088501,0.0,0.1282932460308075,3.85873293876648,0.4406262636184692,0.1429937332868576,1.0,0.0,0.0,6.0,30.0,3.0,2.0,0.0,0.1369304656982422,-5.938961982727051
GMLUXTKWFLFVSC-UHFFFAOYSA-N,GMLUXTKWFLFVSC,CCC(c1nnnn1C(C)(C)C)N1CCN(C2CCCC2)CC1,geom_drugs,True,batch1,-5.051366806030273,0.2759384512901306,2.7473623752593994,3.718226194381714,1.9065512418746948,1.1799570322036743,1.0,1.0,0.6086956262588501,0.0,2.361370086669922,0.0,0.057388849556446,2.7309958934783936,0.0,0.1212662309408187,0.5066976547241211,0.0,0.0,7.0,32.0,2.0,1.0,0.0,0.1764615178108215,-5.051366806030273
GMNQAXKPMOKEQB-UHFFFAOYSA-N,GMNQAXKPMOKEQB,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(CCO)CC1,geom_drugs,True,batch1,-7.695425987243652,0.2452455461025238,0.9784529805183412,1.2402766942977903,2.9960174560546875,1.0037275552749634,1.0,1.0,0.782608687877655,2.0,1.7815531492233276,0.0,0.0220009386539459,1.3818415403366089,0.676598310470581,0.0502751134335994,1.0,0.0,0.0,7.0,26.0,5.0,3.0,0.1368055492639541,0.1196848824620246,-7.695425987243652
GMPLOOLHAGMQNY-UHFFFAOYSA-O,GMPLOOLHAGMQNY,CCC(C)N1CC[NH+](S(=O)(=O)c2ccc3ccccc3c2)CC1,geom_drugs,True,batch1,-5.486673355102539,0.2613045871257782,0.4262891113758087,1.456775188446045,3.377967596054077,1.1166738271713257,1.0,1.0,0.782608687877655,0.0,2.214831590652466,0.0,0.0239423960447311,4.742010593414307,0.0,0.0867687910795211,0.7416513562202454,0.0,0.0,4.0,24.0,4.0,1.0,0.0,0.165295660495758,-5.486673355102539
GMROWGUIVLEKNK-UHFFFAOYSA-N,GMROWGUIVLEKNK,O=C(Nc1ccon1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-7.77322244644165,0.2475276291370391,2.9609410762786865,2.667553186416626,1.8802783489227293,0.9841720461845398,1.0,1.0,0.6521739363670349,1.0,1.878372311592102,0.0,0.0,1.5222773551940918,0.6486750245094299,0.0,0.7143770456314087,0.0,0.0,8.0,23.0,4.0,2.0,0.3459166586399078,0.2281810641288757,-7.77322244644165
GMRXOQBEWLZGKU-UHFFFAOYSA-N,GMRXOQBEWLZGKU,COCCN(C(=S)Nc1ccc(C)cc1C)C(C)c1cccs1,geom_drugs,True,batch1,-4.978386402130127,0.2401420325040817,2.757577896118164,3.952755928039551,2.303873300552368,1.1711827516555786,1.0,1.0,0.6086956262588501,1.0,2.061753511428833,0.0,0.0,3.345550537109375,0.4765706360340118,0.0,1.0,0.0,0.0,8.0,22.0,2.0,2.0,0.0,0.2100671380758285,-4.978386402130127
GMTHOXWTXWHIRE-UHFFFAOYSA-N,GMTHOXWTXWHIRE,CCOc1ccccc1C1C(C#N)=C(N)Oc2n[nH]c(CC)c21,geom_drugs,True,batch1,-3.2151646614074707,0.1406389772891998,5.323098659515381,5.096495628356934,0.1687729358673095,1.0188673734664917,0.5463443398475647,0.5463443398475647,0.260869562625885,0.0,2.130110740661621,0.0,0.0,5.929439544677734,0.5596898794174194,0.0,0.8210439682006836,0.0,0.0,5.0,10.0,0.0,1.0,0.0,0.1687415689229965,-3.2151646614074707
GMXCPICUQAIGAX-UHFFFAOYSA-O,GMXCPICUQAIGAX,CN(C)c1cc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)cc1,geom_drugs,True,batch1,-5.689119815826416,0.2555629014968872,1.062492847442627,2.2137932777404785,2.9789059162139893,1.015913963317871,1.0,0.94516521692276,0.6086956262588501,0.0,2.357335090637207,0.0,0.0028483488131314,4.854636669158936,0.5560722947120667,0.0056473989970982,1.0,0.0,0.0,6.0,18.0,4.0,2.0,0.0,0.1956812441349029,-5.689119815826416
GNCZMFXFSSQLQG-UHFFFAOYSA-N,GNCZMFXFSSQLQG,CCN(CC)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,geom_drugs,True,batch1,-6.6050333976745605,0.2269493341445922,3.221354484558105,3.566359758377075,1.133525252342224,1.1261361837387085,1.0,1.0,0.6086956262588501,3.0,1.812248468399048,0.0,0.0144962053745985,5.964386463165283,0.4625260531902313,0.097939021885395,1.0,0.0,0.0,12.0,22.0,3.0,2.0,0.0810000002384185,0.2635912001132965,-6.6050333976745605
GNDYSBAGESYCAI-UHFFFAOYSA-N,GNDYSBAGESYCAI,Cn1cc(Cl)c(/C(N)=N/OC(=O)c2ccccc2C(F)(F)F)n1,geom_drugs,True,batch1,-4.588278770446777,0.2639878690242767,3.422746419906616,4.523928642272949,1.922257781028748,0.947784960269928,1.0,0.7336087822914124,0.5652173757553101,0.0,2.298773288726806,0.0,0.0008506362792104,6.975122451782227,0.0470707342028617,0.0299975704401731,0.436256855726242,1.0,0.2848204970359802,6.0,12.0,5.0,1.0,0.3125,0.3475085794925689,-4.588278770446777
GNGWQVDOLRTWEC-UHFFFAOYSA-N,GNGWQVDOLRTWEC,O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)Nc1nccs1,geom_drugs,True,batch1,-5.801362037658691,0.2409962862730026,2.196183681488037,1.3541430234909058,2.6901328563690186,1.088458776473999,1.0,1.0,0.6086956262588501,1.0,2.050995349884033,0.0,0.0,4.452926158905029,0.7875439524650574,0.0,0.1603038907051086,1.0,0.9570280909538268,13.0,26.0,2.0,2.0,0.0,0.1470603048801422,-5.801362037658691
GNJPDUUQEVQLMQ-UHFFFAOYSA-N,GNJPDUUQEVQLMQ,CC(C)c1nc(NCc2ccccc2)c(C#N)c2c1CCCC2,geom_drugs,True,batch1,-5.817147731781006,0.2510043680667877,2.741640329360962,3.881893157958984,2.2271313667297363,1.0880860090255735,1.0,1.0,0.6521739363670349,0.0,2.253452777862549,0.0,0.0,3.4480648040771484,0.1836692988872528,0.0,0.5164957642555237,0.0,0.0,5.0,20.0,3.0,1.0,0.0,0.341831624507904,-5.817147731781006
GNTBEAGZPGSNGE-UHFFFAOYSA-N,GNTBEAGZPGSNGE,CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1,geom_drugs,True,batch1,-5.158599853515625,0.2766560018062591,4.391149044036865,3.114497661590576,0.0532382652163505,1.0232257843017578,1.0,0.8535974025726318,0.47826087474823,1.0,2.0049490928649902,0.0,0.0731567665934562,3.021397352218628,0.0,0.0737425088882446,0.7748671770095825,1.0,0.2516770362854004,10.0,20.0,4.0,3.0,0.020888889208436,0.0934202149510383,-5.158599853515625
GNWLBRSNKKMSHR-UZYVYHOESA-N,GNWLBRSNKKMSHR,CC(=O)/C(=N/Nc1ccc(Br)cc1)N1CCCc2ccccc21,geom_drugs,True,batch1,-4.528881072998047,0.2514605224132538,3.948335647583008,3.444383382797241,0.5693723559379578,1.0705089569091797,1.0,0.8227894902229309,0.52173912525177,0.0,2.2311151027679443,0.0,0.0,6.278510570526123,0.2148111462593078,0.0,0.3755220174789428,0.0,0.0,8.0,14.0,3.0,1.0,0.0,0.1201903000473976,-4.528881072998047
GOCLQSRVVHWQBF-UHFFFAOYSA-N,GOCLQSRVVHWQBF,CN1CCc2nc(NC(=O)COc3ccc(C#N)cc3)sc2C1,geom_drugs,True,batch1,-5.168917179107666,0.3051433861255646,2.3066868782043457,2.945407152175904,1.6863104104995728,1.0235412120819092,1.0,0.8454599976539612,0.6086956262588501,1.0,2.075488567352295,0.0,0.1365111917257309,2.579109668731689,0.8284121155738831,0.1503224819898605,1.0,0.0,0.0,4.0,16.0,4.0,1.0,0.2027777731418609,0.1317425370216369,-5.168917179107666
GOEDYSIPUGJTMJ-UHFFFAOYSA-N,GOEDYSIPUGJTMJ,NS(=O)(=O)c1ccc(CNC(=S)NCc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,-7.09592866897583,0.2310100048780441,1.142270565032959,2.251560926437378,3.128551483154297,1.0878279209136963,1.0,0.9929835200309752,0.695652186870575,2.0,1.9471262693405151,0.0,0.0,4.002615451812744,0.6123715043067932,0.0,0.0640826150774955,0.0,0.0,7.0,18.0,3.0,1.0,0.2422000020742416,0.2178287953138351,-7.09592866897583
GOEFLBKCHXNCCU-UHFFFAOYSA-N,GOEFLBKCHXNCCU,Fc1cc(F)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,geom_drugs,True,batch1,-6.213623523712158,0.2555095255374908,2.6101560592651367,2.4555606842041016,3.215982675552368,1.0020358562469482,1.0,0.949233889579773,0.6521739363670349,0.0,2.2658839225769043,0.0,0.0,3.222938060760498,0.0,0.0,0.6979063749313354,0.0,0.0,6.0,20.0,5.0,3.0,0.0,0.1866886168718338,-6.213623523712158
GPBFZKRYHPAAEF-UHFFFAOYSA-N,GPBFZKRYHPAAEF,CCOc1cc(S(=O)(=O)NCCN2CCOCC2)c(C)cc1C,geom_drugs,True,batch1,-5.502646446228027,0.2503288984298706,0.4913992583751678,1.661518931388855,3.37459683418274,1.1370896100997925,1.0,1.0,0.695652186870575,0.0,2.1861815452575684,0.0,0.0,1.5385682582855225,0.50151127576828,0.0,1.0,0.0,0.0,11.0,23.0,4.0,1.0,0.0874444469809532,0.163724809885025,-5.502646446228027
GPFXAXIDOYTPCR-UHFFFAOYSA-N,GPFXAXIDOYTPCR,COc1ccc(N2C(=O)c3ccccc3NC23CCCC3)cc1,geom_drugs,True,batch1,-5.768253803253174,0.2434399873018264,3.759592771530152,4.39977502822876,1.7745662927627563,1.027584195137024,1.0,0.8932783007621765,0.5652173757553101,1.0,1.7793946266174316,0.0,0.0,3.5984017848968506,0.0,0.0,0.7163817882537842,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.434316873550415,-5.768253803253174
GPHJNNLPPDOBQZ-UHFFFAOYSA-N,GPHJNNLPPDOBQZ,Cc1cccc(C)c1N1CCN(S(=O)(=O)N2CCCCC2)CC1,geom_drugs,True,batch1,-6.13203763961792,0.2503213286399841,2.184343814849853,3.492084264755249,2.198637008666992,1.1380645036697388,1.0,1.0,0.695652186870575,0.0,2.2917349338531494,0.0,0.0,2.404480218887329,0.0,0.0,0.7529054880142212,0.0,0.0,13.0,26.0,5.0,1.0,0.0,0.1390628516674041,-6.13203763961792
GPJLJTOXKYVIPJ-UBKPWBPPSA-N,GPJLJTOXKYVIPJ,COc1cccc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c1OC,geom_drugs,True,batch1,-5.762951850891113,0.2570400834083557,2.3383564949035645,3.595348596572876,2.479773998260498,0.9668243527412416,1.0,0.59416264295578,0.6521739363670349,1.0,1.861755847930908,0.0,0.0155218858271837,0.9860700368881226,0.8307688236236572,0.0528587102890014,1.0,0.0,0.0,6.0,10.0,8.0,1.0,1.0,0.235147550702095,-5.762951850891113
GPLBESUAVIJVAO-UHFFFAOYSA-N,GPLBESUAVIJVAO,CCCCn1c(CN2CCN(CCO)CC2)nc2ccccc21,geom_drugs,True,batch1,-4.921556949615479,0.2401910722255706,3.645774126052856,4.68537187576294,2.7655599117279053,1.135225772857666,1.0,0.9232904314994812,0.47826087474823,2.0,1.9374496936798096,0.0,0.0218827538192272,5.265186786651611,0.0,0.127115398645401,0.5510638952255249,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.070370003581047,-4.921556949615479
GPNQMDLKARMLTR-UHFFFAOYSA-N,GPNQMDLKARMLTR,CC(CCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1,geom_drugs,True,batch1,-5.680298328399658,0.277237057685852,2.433712244033813,2.102813243865967,2.827255964279175,1.1072688102722168,1.0,1.0,0.6086956262588501,0.0,2.202435255050659,0.0,0.0590666159987449,3.5228710174560547,0.2914885282516479,0.121252417564392,0.4356209337711334,0.0,0.0,6.0,25.0,2.0,2.0,0.0,0.1420878022909164,-5.680298328399658
GPOVXGHECNCLEZ-UHFFFAOYSA-N,GPOVXGHECNCLEZ,Oc1cc2c(cc1CN1CCN(c3ccccc3)CC1)OCO2,geom_drugs,True,batch1,-6.818425178527832,0.2901172339916229,2.822934627532959,1.431377649307251,1.812621712684632,1.0195841789245603,1.0,1.0,0.6086956262588501,1.0,1.715638279914856,0.0,0.1024846658110618,2.7028822898864746,0.6678985357284546,0.1090160012245178,0.399916261434555,0.0,0.0,11.0,25.0,2.0,5.0,0.0,0.133168026804924,-6.818425178527832
GPTOJUBVJNTQAA-UHFFFAOYSA-O,GPTOJUBVJNTQAA,COc1ccc(CCNC(=O)C[NH2+]CC2CCCO2)cc1OC,geom_drugs,True,batch1,-5.573636531829834,0.2634047865867615,1.4201468229293823,2.00557541847229,3.1835341453552246,1.1239856481552124,1.0,0.9711086750030518,0.6086956262588501,2.0,1.8196208477020264,0.0,0.0732373967766761,4.826502799987793,0.3634543716907501,0.141894519329071,1.0,0.0,0.0,1.0,19.0,4.0,3.0,0.148888885974884,0.3334726095199585,-5.573636531829834
GPZPZGUHULWJHF-UHFFFAOYSA-O,GPZPZGUHULWJHF,CC[NH+](CC)CCCN1C(=O)CSC1c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch1,-4.794211864471436,0.2505335509777069,4.505908012390137,5.148255825042725,1.593422770500183,1.1216343641281128,1.0,0.7976417541503906,0.47826087474823,0.0,2.194743156433105,0.0,0.0001343142212135,8.132062911987305,0.1368690878152847,0.1175525933504104,0.3286087214946747,0.0,0.0,4.0,15.0,2.0,1.0,0.0438333339989185,0.1632653027772903,-4.794211864471436
GPZSWRSLVKGCCV-UHFFFAOYSA-N,GPZSWRSLVKGCCV,COc1ccc(C(=O)NC(=S)NNC(=O)c2cnccn2)cc1,geom_drugs,True,batch1,-5.062218189239502,0.2465768903493881,1.4327980279922483,1.9215692281723025,2.7584550380706787,0.9919999837875366,1.0,0.7676295638084412,0.6521739363670349,1.0,1.866607904434204,0.0,0.0,4.124320983886719,0.6163398027420044,0.0,0.7043757438659668,0.0,0.0,1.0,13.0,5.0,3.0,0.4712499976158142,0.3652979731559753,-5.062218189239502
GQCKADKZLXLDFE-UHFFFAOYSA-N,GQCKADKZLXLDFE,CN1CCN(c2ccccc2NC(=O)c2ccccc2F)CC1,geom_drugs,True,batch1,-5.940121650695801,0.2229744642972946,3.687328100204468,4.522698879241943,2.0212619304656982,1.0315124988555908,0.9138299822807312,0.7704821825027466,0.47826087474823,1.0,2.0880746841430664,0.0,0.0029456096235662,6.73811674118042,0.0,0.1346973329782486,0.1128090396523475,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.1347775906324386,-5.940121650695801
GQDUMIRAQHZBEV-CMDGGOBGSA-N,GQDUMIRAQHZBEV,CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1,geom_drugs,True,batch1,-4.829858779907227,0.2239227890968322,3.2429075241088867,3.764236927032471,3.067584753036499,1.0206165313720703,1.0,0.6938678622245789,0.52173912525177,3.0,1.810736298561096,0.0,0.0,6.9403252601623535,0.1004499867558479,0.0,0.6701277494430542,1.0,0.4728847742080688,5.0,12.0,3.0,2.0,0.1947499960660934,0.1334151327610016,-4.829858779907227
GQFUPFFSXYFHBP-UHFFFAOYSA-N,GQFUPFFSXYFHBP,Cc1ccc(Cl)cc1N1CCN(C(=S)NCc2ccco2)CC1,geom_drugs,True,batch1,-6.504648685455322,0.2406945526599884,2.006286859512329,1.7009541988372805,1.9596189260482788,1.1048028469085691,1.0,1.0,0.695652186870575,1.0,1.8626536130905151,0.0,0.0,3.4972708225250244,0.5403266549110413,0.0,0.4764452278614044,0.0,0.0,8.0,27.0,3.0,3.0,0.0,0.1810395419597625,-6.504648685455322
GQMCJLIOCLNLLS-UHFFFAOYSA-N,GQMCJLIOCLNLLS,Cc1ccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)cc1,geom_drugs,True,batch1,-5.860088348388672,0.2895272970199585,2.5897274017333984,3.7069966793060303,3.02361798286438,1.0217634439468384,1.0,0.8454599976539612,0.6521739363670349,1.0,2.067348003387451,0.0,0.1015285402536392,4.560672760009766,0.495698481798172,0.1612889766693115,0.1966683119535446,0.0,0.0,9.0,15.0,6.0,2.0,0.7184285521507263,0.1737115234136581,-5.860088348388672
GQTJCULGXVQYFK-UHFFFAOYSA-O,GQTJCULGXVQYFK,CN1CC[NH+](CCOc2ccc(Cc3ccccc3)cc2)CC1,geom_drugs,True,batch1,-5.214774131774902,0.2475660741329193,0.4087937176227569,1.6449257135391235,3.3415720462799072,1.1331613063812256,1.0,1.0,0.6086956262588501,1.0,2.0589470863342285,0.0,0.0160110518336296,5.594048023223877,0.0,0.1341948360204696,1.0,0.0,0.0,9.0,26.0,2.0,1.0,0.0,0.1069301217794418,-5.214774131774902
GRGCIXBVOBPHDV-UHFFFAOYSA-N,GRGCIXBVOBPHDV,COc1c(F)c(F)c(C(=O)O)c(Nc2cc(C)cc(C)c2)c1F,geom_drugs,True,batch1,-4.4783430099487305,0.2608261108398437,4.13450288772583,5.27387285232544,2.376279354095459,0.9622652530670166,1.0,1.0,0.52173912525177,0.0,2.4051401615142822,0.0,0.0,8.196258544921875,0.0,0.0,0.5438099503517151,0.0,0.0,7.0,19.0,1.0,1.0,0.0,0.1589415669441223,-4.4783430099487305
GRIAZRCYPXFJJF-UHFFFAOYSA-N,GRIAZRCYPXFJJF,Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N(C)C)cc2)cc1,geom_drugs,True,batch1,-2.7365052700042725,0.2519147396087646,0.968309223651886,1.3707581758499146,3.07180404663086,1.0573763847351074,1.0,0.9410965442657472,0.739130437374115,0.0,2.261984348297119,0.0,0.0,2.0695173740386963,0.0739634335041046,0.0,0.8994901776313782,0.0,0.0,2.0,15.0,5.0,2.0,0.2570833265781402,0.2143581807613372,-2.7365052700042725
GRLAGQYJKREIPF-HMMYKYKNSA-N,GRLAGQYJKREIPF,COc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,-5.375250339508057,0.2855108976364136,1.471228837966919,2.4311611652374268,3.346203088760376,1.0851325988769531,1.0,1.0,0.6086956262588501,0.0,2.159006834030152,0.0,0.0765339583158493,4.722447872161865,0.3313495218753814,0.1366190463304519,0.7132363319396973,0.0,0.0,7.0,24.0,3.0,1.0,0.0,0.163689449429512,-5.375250339508057
GRORFTPGAGTHHN-UHFFFAOYSA-N,GRORFTPGAGTHHN,CCOc1ccc(C(=O)CC(NCc2cccs2)C(=O)O)cc1,geom_drugs,True,batch1,-5.547996997833252,0.3048833012580871,0.3323241174221039,1.9975391626358032,3.155852794647217,1.0737204551696775,1.0,1.0,0.695652186870575,0.0,2.2635304927825928,0.0,0.1189288198947906,2.461426258087158,0.7438437342643738,0.1363053917884826,1.0,0.0,0.0,2.0,21.0,4.0,4.0,0.2083999961614608,0.302982747554779,-5.547996997833252
GROYEINAZFULNR-UHFFFAOYSA-N,GROYEINAZFULNR,CN(CC(=O)NCCc1ccc(F)cc1)Cc1cccc(Cl)c1,geom_drugs,True,batch1,-4.932984828948975,0.2509663105010986,0.9659224152565002,2.682365894317627,2.92397689819336,1.0898637771606443,1.0,1.0,0.5652173757553101,0.0,2.191468477249145,0.0,0.0,2.322686195373535,0.0569979548454284,0.0,0.6356860399246216,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.1433819085359573,-4.932984828948975
GRPDASVKOJOMHR-XDHOZWIPSA-N,GRPDASVKOJOMHR,C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(O)cc1O,geom_drugs,True,batch1,-5.513092517852783,0.2415859550237655,3.546194553375244,3.627042770385742,1.3798348903656006,1.066551923751831,1.0,0.7457547783851624,0.52173912525177,1.0,1.960740089416504,0.0,0.0,2.427248001098633,0.7444403767585754,0.0,1.0,1.0,0.995030164718628,8.0,13.0,4.0,3.0,0.2250666618347168,0.1760824024677276,-5.513092517852783
GRQGYFLPOJDQAT-UHFFFAOYSA-N,GRQGYFLPOJDQAT,CNC(=S)NNC(=O)c1sccc1OCc1ccc(Cl)cc1Cl,geom_drugs,True,batch1,-5.137330532073975,0.2310483306646347,3.454216957092285,3.844404220581055,1.6416321992874146,1.0861074924468994,1.0,0.9946349859237672,0.5652173757553101,2.0,1.7987791299819946,0.0,0.0,6.0527424812316895,0.2684937715530395,0.0,0.5781937837600708,0.0,0.0,4.0,17.0,2.0,2.0,0.0159333329647779,0.2093656659126281,-5.137330532073975
GRWZIYVVMDBSHH-UHFFFAOYSA-N,GRWZIYVVMDBSHH,C=CCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,geom_drugs,True,batch1,-6.343526840209961,0.2415653318166732,2.986415147781372,1.9359453916549685,1.360088586807251,1.0671827793121338,1.0,1.0,0.6086956262588501,1.0,1.8061851263046265,0.0,0.0,4.527401924133301,0.4496656954288482,0.0,0.3272893726825714,0.0,0.0,10.0,21.0,1.0,2.0,0.0048000002279877,0.2882129251956939,-6.343526840209961
GSAINKDJWMWPIU-UHFFFAOYSA-N,GSAINKDJWMWPIU,CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1,geom_drugs,True,batch1,-6.753783226013184,0.2492865473031997,2.0664799213409424,1.8498895168304443,2.6558873653411865,0.9716702699661256,1.0,0.8932783007621765,0.739130437374115,1.0,1.951741337776184,0.0,0.0,4.336198806762695,0.5154485702514648,0.0,0.3109805881977081,0.0,0.0,7.0,15.0,7.0,6.0,0.7789833545684814,0.1452122181653976,-6.753783226013184
GSAWCAVIHFXXOC-UHFFFAOYSA-N,GSAWCAVIHFXXOC,COc1cc(NC(=O)CN2CCCCC2C)c(C)cc1[N+](=O)[O-],geom_drugs,True,batch1,-5.880489826202393,0.2697932124137878,0.4904114007949829,1.9366114139556885,3.24019742012024,1.074035882949829,1.0,1.0,0.782608687877655,0.0,2.2176733016967773,0.0,0.0409709364175796,1.6243075132369995,0.3760529160499573,0.0762154832482338,0.9390740394592284,0.0,0.0,9.0,27.0,4.0,3.0,0.2353333383798599,0.1771492958068847,-5.880489826202393
GSCLYENJLCBDHA-UHFFFAOYSA-N,GSCLYENJLCBDHA,COc1ccc(CNC(=S)NCc2ccc(F)cc2)cc1OC,geom_drugs,True,batch1,-5.745572566986084,0.2414843291044235,3.3511054515838623,4.400448322296143,2.491056203842163,1.069734811782837,1.0,0.949233889579773,0.52173912525177,1.0,2.088542222976685,0.0,0.0,5.875,0.1400178670883178,0.0,0.7202761173248291,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.1644312292337417,-5.745572566986084
GSGVDKOCBKBMGG-UHFFFAOYSA-N,GSGVDKOCBKBMGG,CSc1nc(NC2CCCC2)c([N+](=O)[O-])c(NC2CCCC2)n1,geom_drugs,True,batch1,-5.087327003479004,0.2524340152740478,2.6906397342681885,3.848805904388428,2.319826602935791,1.0928459167480469,1.0,0.8973469734191895,0.695652186870575,1.0,1.8660132884979248,0.0,0.0256191901862621,3.5523386001586914,0.0,0.0528535321354866,0.5745841264724731,0.0,0.0,6.0,17.0,7.0,2.0,0.5496666431427002,0.1720786541700363,-5.087327003479004
GSKHOQBJOCBFOO-UHFFFAOYSA-O,GSKHOQBJOCBFOO,Cc1cc(C)c(C)c(OCCOCC[NH2+]Cc2ccccc2)c1,geom_drugs,True,batch1,-4.6743483543396,0.2410874664783477,5.401674270629883,6.122508049011231,1.5807526111602783,1.1563870906829834,0.9369677901268004,0.8235852122306824,0.3913043439388275,0.0,2.135549306869507,0.0,0.0147549528628587,5.756527423858643,0.0301185194402933,0.1512121707201004,0.3734307289123535,0.0,0.0,4.0,17.0,1.0,0.0,0.0,0.1442568898200988,-4.6743483543396
GSOUUANVMSLDCW-UHFFFAOYSA-N,GSOUUANVMSLDCW,S=C(NCc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-6.164870738983154,0.2408812344074249,3.157640218734741,3.947848320007324,2.936752319335937,1.0940788984298706,1.0,1.0,0.6521739363670349,1.0,1.9713773727416992,0.0,0.0,4.504805088043213,0.326200932264328,0.0,0.5937382578849792,0.0,0.0,5.0,22.0,4.0,3.0,0.0,0.1069217547774314,-6.164870738983154
GSTJWGMBSGMGDU-UHFFFAOYSA-N,GSTJWGMBSGMGDU,OC(CN1CCN(c2cccc(Cl)c2)CC1)c1ccc(F)cc1,geom_drugs,True,batch1,-6.666070938110352,0.2413986772298813,1.0293596982955933,1.1447869539260864,2.677008628845215,1.07257342338562,1.0,1.0,0.739130437374115,1.0,1.7227686643600464,0.0,0.0,4.838943004608154,0.3493087887763977,0.0,0.4310873448848724,0.0,0.0,8.0,31.0,2.0,2.0,0.0,0.1872844099998474,-6.666070938110352
GSWWKMKEEYPCBQ-UHFFFAOYSA-N,GSWWKMKEEYPCBQ,Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,-5.817750930786133,0.2509759962558746,1.130553126335144,2.793433666229248,2.821144342422486,1.0894050598144531,1.0,1.0,0.739130437374115,0.0,2.198094367980957,0.0,0.0,2.4648239612579346,0.0,0.0,0.880893349647522,0.0,0.0,5.0,24.0,3.0,1.0,0.0425000004470348,0.1496852934360504,-5.817750930786133
GSYIESJGLLVARB-UHFFFAOYSA-N,GSYIESJGLLVARB,O=C(COc1ccccc1)NNC(=S)NC(=O)c1ccccc1,geom_drugs,True,batch1,-4.9397454261779785,0.244193434715271,3.274444580078125,3.337392091751098,1.4050447940826416,1.017032265663147,1.0,0.7716982960700989,0.52173912525177,1.0,1.9758931398391724,0.0,0.0,3.745166540145874,0.2855652272701263,0.0,0.6977489590644836,0.0,0.0,8.0,15.0,4.0,2.0,0.2162222266197204,0.2048078775405883,-4.9397454261779785
GTBFSKHLGOJJIX-UHFFFAOYSA-N,GTBFSKHLGOJJIX,CCOC(=O)Cc1[nH]nc2c1C(c1ccsc1)C(C#N)=C(N)O2,geom_drugs,True,batch1,-4.795660972595215,0.2104053944349289,4.788523197174072,4.236145973205566,1.5644266605377195,0.9970752596855164,0.8234313130378723,0.6241747736930847,0.3913043439388275,1.0,2.037740468978882,0.0,0.0189570877701044,1.37013840675354,0.691794216632843,0.0437843389809131,1.0,1.0,0.9647480249404908,7.0,13.0,3.0,1.0,0.3858571350574493,0.1770478934049606,-4.795660972595215
GTKHNHAARGWYPM-UHFFFAOYSA-N,GTKHNHAARGWYPM,COc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,geom_drugs,True,batch1,-6.2824015617370605,0.2575096786022186,0.4968718290328979,2.203963041305542,2.97640323638916,1.1253046989440918,1.0,1.0,0.739130437374115,0.0,2.234565496444702,0.0,0.015722831711173,5.526144981384277,0.2180426865816116,0.1216318532824516,0.149739533662796,0.0,0.0,5.0,26.0,4.0,2.0,0.0,0.1743533462285995,-6.2824015617370605
GTSASAUBHDREEL-UHFFFAOYSA-N,GTSASAUBHDREEL,O=C(CN1CC(=O)Nc2ccccc21)Nc1ccc(F)c(F)c1,geom_drugs,True,batch1,-5.835063934326172,0.2138137221336364,4.197918891906738,4.444223403930664,1.33296000957489,0.9454623460769652,0.8388521671295166,0.6955043077468872,0.47826087474823,1.0,2.074397325515747,0.0,0.0,8.637998580932617,0.1981261074542999,0.0,0.5857883095741272,0.0,0.0,7.0,12.0,2.0,1.0,0.0096000004559755,0.2408498972654342,-5.835063934326172
GTXRYNJLGGSVNC-DHZHZOJOSA-N,GTXRYNJLGGSVNC,Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccccn1)S(=O)(=O)N2C,geom_drugs,True,batch1,-4.2358832359313965,0.2348015755414962,4.470963478088379,4.948009014129639,1.366368055343628,1.024630784988403,0.92465478181839,0.7198113203048706,0.47826087474823,0.0,2.1860809326171875,0.0,0.0,6.632762432098389,0.1730103939771652,0.0,0.4875487685203552,0.0,0.0,2.0,13.0,3.0,1.0,0.1614166647195816,0.2277397811412811,-4.2358832359313965
GTYKXMLYMBFQOT-UHFFFAOYSA-N,GTYKXMLYMBFQOT,CC(C)CC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1,geom_drugs,True,batch1,-5.530333995819092,0.2404172718524933,3.014513731002808,3.608529806137085,2.1128361225128174,1.127025127410889,1.0,1.0,0.6086956262588501,1.0,2.049766063690185,0.0,0.0,6.756490707397461,0.3220334947109222,0.0,0.487626850605011,0.0,0.0,7.0,21.0,3.0,4.0,0.0,0.1551362425088882,-5.530333995819092
GUEQNBQXPIJJTA-KPKJPENVSA-N,GUEQNBQXPIJJTA,CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1,geom_drugs,True,batch1,-4.594135284423828,0.2526076436042785,3.693341255187988,4.421671390533447,3.274885892868042,1.0419211387634275,1.0,0.8454599976539612,0.5652173757553101,0.0,2.199306964874268,0.0,0.0,6.598029613494873,0.0346579253673553,0.0,0.2068556547164917,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.1424882858991623,-4.594135284423828
GUHDXDYYMJJFSK-UHFFFAOYSA-N,GUHDXDYYMJJFSK,CCN1CCN(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch1,-4.700125217437744,0.2818706631660461,0.72906094789505,2.423705101013184,2.770920515060425,1.075297474861145,1.0,1.0,0.6521739363670349,0.0,2.272684097290039,0.0,0.0678888410329818,4.009703159332275,0.3755676448345184,0.0799799934029579,1.0,0.0,0.0,5.0,19.0,4.0,3.0,0.2562499940395355,0.1238446608185768,-4.700125217437744
GULBYXPBXHDDPH-UHFFFAOYSA-N,GULBYXPBXHDDPH,CSCSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(C)=O)=C(C)N1,geom_drugs,True,batch1,-5.839993953704834,0.240434393286705,3.906237363815308,4.548304080963135,1.4876787662506104,1.1253046989440918,1.0,0.7457547783851624,0.52173912525177,1.0,1.9968169927597048,0.0,0.0,4.49301815032959,0.0,0.0,0.4720947742462158,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.2374101430177688,-5.839993953704834
GUNTYJJLBHRZRN-UHFFFAOYSA-N,GUNTYJJLBHRZRN,Cc1ccc(Cl)cc1NC(=O)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch1,-5.200371265411377,0.2360568940639495,3.721905469894409,4.727180480957031,1.896506190299988,1.0579785108566284,0.9766618609428406,0.8333140015602112,0.47826087474823,1.0,1.8135418891906736,0.0,0.0,3.893697500228882,0.4266240894794464,0.0,0.2591051757335663,0.0,0.0,7.0,15.0,2.0,1.0,0.0,0.139259859919548,-5.200371265411377
GUPFTQZXYCJXSL-UHFFFAOYSA-N,GUPFTQZXYCJXSL,N#CC1=C(N)N(c2ccccc2)C(c2ccco2)C1(C#N)C#N,geom_drugs,True,batch1,-5.346677303314209,0.2439344078302383,4.419260025024414,5.1501145362854,1.6064594984054563,0.9567598700523376,0.9684513211250304,0.7935730814933777,0.47826087474823,1.0,1.86457109451294,0.0,0.0,6.8281073570251465,0.0457281246781349,0.0,0.6032219529151917,0.0,0.0,4.0,14.0,2.0,2.0,0.2987222075462341,0.1962537616491317,-5.346677303314209
GUWKGIOTRJNXFH-UHFFFAOYSA-N,GUWKGIOTRJNXFH,Cc1cc(Cl)ccc1OCCNC(=S)NC(=O)c1cccnc1,geom_drugs,True,batch1,-5.18223762512207,0.2316039651632309,3.197406768798828,3.8672356605529785,3.0573437213897705,1.066007137298584,1.0,1.0,0.6086956262588501,2.0,2.0713918209075928,0.0,0.0,7.299764156341553,0.1358268857002258,0.0,0.4097701907157898,0.0,0.0,8.0,21.0,2.0,2.0,0.0216666664928197,0.1496515870094299,-5.18223762512207
GVIMNJUKXDDWJJ-UHFFFAOYSA-O,GVIMNJUKXDDWJJ,O=S(=O)(c1ccc(Cl)cc1)[NH+]1CCN(Cc2ccncc2)CC1,geom_drugs,True,batch1,-5.060626983642578,0.2665429711341858,1.3940597772598269,3.01986312866211,2.761838674545288,1.076415777206421,1.0,1.0,0.695652186870575,0.0,2.2498903274536133,0.0,0.0338959246873855,4.812948703765869,0.0,0.1299101114273071,0.8023941516876221,0.0,0.0,9.0,22.0,4.0,1.0,0.0,0.1468362063169479,-5.060626983642578
GVIWAKJEPAZODG-UHFFFAOYSA-N,GVIWAKJEPAZODG,CCOC(=O)N1CCN(CC(=O)c2ccc(O)c(C)c2O)CC1,geom_drugs,True,batch1,-5.549385070800781,0.2510202527046203,0.4477133750915527,1.7183243036270142,3.272695302963257,1.0580358505249023,1.0,1.0,0.739130437374115,1.0,1.903189182281494,0.0,0.0202911458909511,4.987875938415527,0.408403217792511,0.045119285583496,0.8729678988456726,0.0,0.0,0.0,22.0,4.0,2.0,0.2886666655540466,0.1897907704114914,-5.549385070800781
GVLOYUUIHWNJRZ-UHFFFAOYSA-N,GVLOYUUIHWNJRZ,CCCCCCn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch1,-4.205695152282715,0.2425504028797149,4.309518814086914,4.136484146118164,0.6292739510536194,1.122580647468567,1.0,0.927359104156494,0.4347825944423675,1.0,1.7396721839904783,0.0,0.004639028571546,6.183335781097412,0.3500964939594269,0.0429302975535392,0.7360445857048035,0.0,0.0,7.0,21.0,2.0,2.0,0.0758095234632492,0.2477161735296249,-4.205695152282715
GVNZLYFYJCAWNL-UHFFFAOYSA-N,GVNZLYFYJCAWNL,COc1ccccc1NC(=O)NNC(=O)CCN1CCOCC1,geom_drugs,True,batch1,-4.438090324401856,0.2856984734535217,1.346927285194397,2.6426076889038086,2.626047372817993,1.0584945678710938,1.0,0.94516521692276,0.739130437374115,0.0,2.1414284706115723,0.0,0.0751707255840301,3.317748546600342,0.4320625066757202,0.0754317343235015,1.0,1.0,0.4434791803359985,11.0,18.0,7.0,4.0,0.46564581990242,0.1732899695634842,-4.438090324401856
GVOSQNOQDRSVLN-UHFFFAOYSA-N,GVOSQNOQDRSVLN,NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,-6.27520227432251,0.2995137870311737,2.2442922592163086,3.1543493270874023,2.9841883182525635,1.0964014530181885,1.0,1.0,0.695652186870575,1.0,1.7561521530151367,0.0,0.1303921788930893,3.5141260623931885,0.0,0.1336487978696823,1.0,1.0,0.916008234024048,10.0,27.0,3.0,2.0,0.0,0.17976975440979,-6.27520227432251
GVXKPLWVYHDZKI-UHFFFAOYSA-N,GVXKPLWVYHDZKI,COC(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2N)cc1,geom_drugs,True,batch1,-5.253603935241699,0.253626674413681,1.7636436223983765,1.2817174196243286,2.39992356300354,1.0524444580078125,1.0,1.0,0.695652186870575,0.0,2.456589937210083,0.0,0.003358160611242,6.45513916015625,0.7178844213485718,0.0474831983447074,0.2219524085521698,0.0,0.0,2.0,17.0,3.0,2.0,0.2142000049352646,0.16116963326931,-5.253603935241699
GVXXZPUTQRNAIS-UHFFFAOYSA-N,GVXXZPUTQRNAIS,Cn1c(N)c(C(=O)COC(=O)c2ccccn2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.30187463760376,0.2807428538799286,2.661375045776367,3.145998954772949,1.6853055953979492,0.9620071649551392,1.0,0.8195165395736694,0.5652173757553101,0.0,2.1812450885772705,0.0,0.0441593304276466,3.0721964836120605,0.6376175284385681,0.0443400219082832,1.0,0.0,0.0,3.0,15.0,4.0,2.0,0.490962952375412,0.2169567197561264,-5.30187463760376
GWCHQODGUMSQSG-RQZCQDPDSA-N,GWCHQODGUMSQSG,C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,-4.96192741394043,0.256974458694458,0.5496425628662109,2.024980068206787,3.2709224224090576,0.9886164665222168,1.0,1.0,0.695652186870575,0.0,2.3530478477478027,0.0,0.0,3.4252309799194336,0.7663475871086121,0.0,0.5546594858169556,0.0,0.0,1.0,22.0,2.0,0.0,0.2134761959314346,0.283633291721344,-4.96192741394043
GWCPOHKULPAWSH-VQHVLOKHSA-N,GWCPOHKULPAWSH,COc1ccc(/C=C/C(=O)NC(=S)N2CCCCC2)cc1OC,geom_drugs,True,batch1,-5.626857757568359,0.2407241612672805,3.6810104846954346,4.538058757781982,3.411381244659424,1.1029390096664429,1.0,1.0,0.52173912525177,1.0,1.89324951171875,0.0,0.0,6.176538944244385,0.1773531883955001,0.0,0.3647268712520599,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.2094597667455673,-5.626857757568359
GWIRRNFSUJZBFW-UHFFFAOYSA-O,GWIRRNFSUJZBFW,CCCCOc1ccc(NC(=O)CN2CC[NH+](CC)CC2)cc1,geom_drugs,True,batch1,-4.701890468597412,0.230913832783699,2.090021133422852,3.2304630279541016,3.3584535121917725,1.167627215385437,0.94501131772995,0.7457547783851624,0.47826087474823,1.0,2.052944660186768,0.0,0.0100124105811119,5.949709415435791,0.0,0.1325815320014953,0.3742654025554657,0.0,0.0,6.0,14.0,3.0,2.0,0.0,0.1012329459190368,-4.701890468597412
GWMNQEGPDDKPAC-UHFFFAOYSA-O,GWMNQEGPDDKPAC,O=C(CN1C2=NCCC[NH+]2c2ccccc21)c1cccc(Br)c1,geom_drugs,True,batch1,-5.27527379989624,0.2435397207736969,3.673197031021118,4.462860107421875,1.9494155645370483,1.0429247617721558,1.0,1.0,0.5652173757553101,1.0,2.0435566902160645,0.0,0.0021845300216227,6.331730365753174,0.1629204005002975,0.0507282018661499,0.6380814909934998,0.0,0.0,4.0,18.0,2.0,0.0,0.0,0.14352548122406,-5.27527379989624
GWQATKMORMFLGC-UHFFFAOYSA-N,GWQATKMORMFLGC,CC1CC1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch1,-4.2811431884765625,0.2109465599060058,4.845950603485107,5.889777660369873,2.11111068725586,1.0199283361434937,0.8672278523445129,0.7498234510421753,0.3913043439388275,1.0,2.009062528610229,0.0,0.0003690398298203,6.902780532836914,0.4408442676067352,0.0113679151982069,0.6064617037773132,0.0,0.0,2.0,15.0,2.0,1.0,0.0,0.1473588943481445,-4.2811431884765625
GWRVJHITAPZRIE-OMCISZLKSA-N,GWRVJHITAPZRIE,COc1cc(/C=N/N=C(\N)c2nonc2N)cc(OC)c1OC,geom_drugs,True,batch1,-4.94466495513916,0.2565539181232452,2.116960525512696,1.7392561435699463,2.349362134933472,0.99220073223114,1.0,0.6679243445396423,0.6521739363670349,0.0,2.1206984519958496,0.0,0.0,5.286411762237549,0.5865548849105835,0.0,0.1520798802375793,0.0,0.0,4.0,11.0,7.0,4.0,0.9726499915122986,0.1721477061510086,-4.94466495513916
GWWRUNGCRTYQAR-UHFFFAOYSA-N,GWWRUNGCRTYQAR,O=C(c1ccco1)N1CCN(C(=S)Nc2ccccc2Cl)CC1,geom_drugs,True,batch1,-6.466184139251709,0.2421289682388305,3.3765318393707275,3.562973022460937,1.624327540397644,1.0521290302276611,1.0,1.0,0.6086956262588501,1.0,1.9897401332855225,0.0,0.0,2.9450623989105225,0.0,0.0,0.5320520401000977,0.0,0.0,7.0,21.0,4.0,4.0,0.0,0.1940198540687561,-6.466184139251709
GWZXJYKYGBWOPM-UHFFFAOYSA-N,GWZXJYKYGBWOPM,CN(C)C(CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccco1,geom_drugs,True,batch1,-5.987157344818115,0.2680928707122803,0.408869594335556,1.9754036664962769,3.1760401725769043,1.0102365016937256,1.0,1.0,0.695652186870575,0.0,2.2482924461364746,0.0,0.0296476278454065,1.524980068206787,0.6272838711738586,0.0597880110144615,1.0,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.1428214013576507,-5.987157344818115
GXANNVSIWMCUOM-UHFFFAOYSA-N,GXANNVSIWMCUOM,Cc1cc(C)c(N=C2CCCN2Cc2ccccc2)c(C#N)c1,geom_drugs,True,batch1,-6.027647018432617,0.2850775718688965,4.162614822387695,3.9484381675720215,0.5271291136741638,1.0719139575958252,1.0,1.0,0.5652173757553101,1.0,2.0394506454467773,0.0,0.0970209017395973,4.287935256958008,0.5214608907699585,0.1304287612438202,1.0,0.0,0.0,5.0,23.0,2.0,0.0,0.0,0.198095753788948,-6.027647018432617
GXBOYODLZPSARC-UWVJOHFNSA-N,GXBOYODLZPSARC,O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1ccccc1Cl,geom_drugs,True,batch1,-5.299012660980225,0.255461722612381,1.1640660762786863,1.6669816970825195,3.233203172683716,1.0025233030319214,1.0,1.0,0.695652186870575,0.0,2.2235922813415527,0.0,0.0,2.0704495906829834,0.2154504358768463,0.0,0.7307900786399841,0.0,0.0,5.0,17.0,4.0,1.0,0.1327777802944183,0.2469140738248825,-5.299012660980225
GXCSDPOIUDJMIL-UHFFFAOYSA-N,GXCSDPOIUDJMIL,Cc1cc(C)n(-c2nc(NC(C)(C)C)nc(NC(C)(C)C)n2)n1,geom_drugs,True,batch1,-6.099387168884277,0.2304175496101379,3.265833139419556,4.136314868927002,1.9164366722106927,1.126996397972107,1.0,0.7716982960700989,0.6086956262588501,2.0,1.7309191226959229,0.0,0.0,3.360865592956543,0.0,0.0,0.3612125515937805,0.0,0.0,6.0,15.0,6.0,2.0,0.2935714423656463,0.2245751470327377,-6.099387168884277
GXFDALRNTKHYFX-LRTDHGKOSA-N,GXFDALRNTKHYFX,CC(/C=N/Nc1nc(C)cc(C)n1)=C\c1ccc(C(C)C)cc1,geom_drugs,True,batch1,-4.98060417175293,0.2505627870559692,3.4027130603790283,4.154211044311523,2.7392799854278564,1.1140931844711304,1.0,1.0,0.5652173757553101,0.0,2.3816370964050293,0.0,0.0,7.660123348236084,0.2023960649967193,0.0,0.7632446885108948,0.0,0.0,6.0,26.0,0.0,0.0,0.0,0.1531960666179657,-4.98060417175293
GXJKLFOYUYFMNO-UHFFFAOYSA-O,GXJKLFOYUYFMNO,COc1ccc(CCNC(=O)C[NH+]2CCC(C)CC2)cc1OC,geom_drugs,True,batch1,-5.306600570678711,0.2627537846565246,0.719817042350769,2.2235817909240723,3.4060168266296387,1.1546093225479126,1.0,1.0,0.6521739363670349,0.0,2.235919237136841,0.0,0.0278639569878578,4.978554248809815,0.18299400806427,0.1228906735777854,0.251581460237503,0.0,0.0,4.0,23.0,3.0,4.0,0.0,0.217424601316452,-5.306600570678711
GXPXXNSHNFOFNY-UHFFFAOYSA-N,GXPXXNSHNFOFNY,OC(CNCCc1ccc(Cl)cc1)COc1cc(Cl)ccc1Cl,geom_drugs,True,batch1,-5.785265922546387,0.2548926472663879,1.888474941253662,3.3913509845733643,2.3253300189971924,1.1300644874572754,1.0,0.9589627385139464,0.5652173757553101,1.0,1.9400014877319336,0.0,0.0322314165532588,4.928237915039063,0.0,0.1360184401273727,0.0720412656664848,0.0,0.0,7.0,18.0,3.0,3.0,0.0,0.1686853021383285,-5.785265922546387
GXQCDJJDAQXIMD-UHFFFAOYSA-N,GXQCDJJDAQXIMD,Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Cl)cnn1C,geom_drugs,True,batch1,-5.834376811981201,0.2447738498449325,2.593302249908448,3.708272695541382,3.085190773010254,1.0099785327911377,1.0,0.8073705434799194,0.6521739363670349,1.0,1.933282256126404,0.0,0.0,7.940029144287109,0.0,0.0,0.1374527066946029,0.0,0.0,4.0,14.0,5.0,2.0,0.4384374916553497,0.1721907258033752,-5.834376811981201
GYGZOFRWARSBHX-UHFFFAOYSA-N,GYGZOFRWARSBHX,Cc1cc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c(C)o1,geom_drugs,True,batch1,-6.12513542175293,0.2419507503509521,2.030587673187256,1.546357274055481,1.80232834815979,1.056458830833435,1.0,1.0,0.695652186870575,1.0,1.9986883401870728,0.0,0.0,3.421949863433838,0.6765026450157166,0.0,0.6910548210144043,0.0,0.0,4.0,22.0,4.0,2.0,0.0,0.1302989870309829,-6.12513542175293
GYIQBKVNTUGWSU-UHFFFAOYSA-N,GYIQBKVNTUGWSU,CCOc1ccc(CSCCNC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch1,-5.023571968078613,0.2402696460485458,3.06684684753418,3.2834126949310303,1.922758102416992,1.1453477144241333,1.0,0.9232904314994812,0.47826087474823,1.0,1.9973618984222408,0.0,0.0,6.203733444213867,0.3445365726947784,0.0,1.0,0.0,0.0,0.0,19.0,1.0,3.0,0.0,0.1802495419979095,-5.023571968078613
GYNKBCCEDIEVTH-UHFFFAOYSA-N,GYNKBCCEDIEVTH,Cc1ccc(Cl)cc1NC(=S)N(CCN(C)C)Cc1cccs1,geom_drugs,True,batch1,-5.308701992034912,0.2447359412908554,2.027123212814331,3.34228515625,2.5913989543914795,1.177433729171753,1.0,1.0,0.739130437374115,1.0,1.8516765832901,0.0,0.0102552222087979,5.971166610717773,0.0,0.1398786157369613,1.0,0.0,0.0,5.0,25.0,2.0,3.0,0.0,0.537447452545166,-5.308701992034912
GYPSXBRFVYNVTE-UHFFFAOYSA-N,GYPSXBRFVYNVTE,COCCNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C,geom_drugs,True,batch1,-5.846148014068604,0.2968811690807342,3.918159246444702,2.338101863861084,0.7077068090438843,1.046050190925598,1.0,0.94516521692276,0.52173912525177,1.0,2.096530199050904,0.0,0.1210612654685974,3.2753279209136963,0.8856527805328369,0.121233120560646,0.9672029614448548,1.0,0.3737379312515259,9.0,18.0,2.0,4.0,0.0,0.1165297403931617,-5.846148014068604
GYRJAGZNHUUCQS-UHFFFAOYSA-N,GYRJAGZNHUUCQS,COc1cccc(N2CCN(CC(=O)Nc3nccs3)CC2)c1,geom_drugs,True,batch1,-6.116506576538086,0.2524891197681427,3.871545791625977,4.434027671813965,2.1797337532043457,1.0649749040603638,1.0,1.0,0.5652173757553101,1.0,1.8116047382354736,0.0,0.0241123121231794,5.791043281555176,0.3018255233764648,0.1291660666465759,0.2425162196159362,0.0,0.0,3.0,25.0,2.0,2.0,0.0,0.1282242983579635,-6.116506576538086
GYXBJNAHIJHLEY-UHFFFAOYSA-O,GYXBJNAHIJHLEY,CCN1CC[NH+](CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,geom_drugs,True,batch1,-5.031802654266357,0.2713255584239959,0.729004979133606,1.296592116355896,3.377116203308105,1.043010711669922,1.0,1.0,0.695652186870575,0.0,2.402432441711426,0.0,0.0417182110249996,2.444098949432373,0.7020239233970642,0.0481241568922996,0.8792683482170105,0.0,0.0,3.0,24.0,4.0,3.0,0.0,0.0979276895523071,-5.031802654266357
GYYRMJMXXLJZAB-UHFFFAOYSA-N,GYYRMJMXXLJZAB,CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1,geom_drugs,True,batch1,-4.736584663391113,0.2708848118782043,1.468839168548584,2.481379985809326,3.293397188186645,1.0822652578353882,1.0,1.0,0.6521739363670349,0.0,2.210862159729004,0.0,0.0438802912831306,2.848875045776367,0.7540169954299927,0.0452538356184959,0.3971736133098602,1.0,0.485058844089508,8.0,20.0,3.0,0.0,0.0,0.1839925497770309,-4.736584663391113
GZFSBHPTKSDFKX-UHFFFAOYSA-N,GZFSBHPTKSDFKX,Cc1ccccc1C1NC(c2ccccc2C)C(C)C(=O)C1C,geom_drugs,True,batch1,-5.5217695236206055,0.2923573851585388,3.860879898071289,4.105429649353027,0.9679242968559264,1.1123440265655518,1.0,1.0,0.52173912525177,1.0,2.060577154159546,0.0,0.1150481700897216,3.45817494392395,0.5787782073020935,0.1169813424348831,1.0,0.0,0.0,8.0,25.0,1.0,1.0,0.0,0.0888076350092887,-5.5217695236206055
GZJSKBVAWLQLQZ-UHFFFAOYSA-N,GZJSKBVAWLQLQZ,O=C(c1cccc(Cl)c1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch1,-6.856622695922852,0.2728329598903656,2.0147697925567627,1.4683481454849243,2.615020751953125,1.0433834791183472,1.0,1.0,0.6521739363670349,0.0,2.131295680999756,0.0,0.0451094955205917,5.562042236328125,0.7691010236740112,0.1819812804460525,0.18069489300251,1.0,0.8642454743385315,7.0,24.0,3.0,2.0,0.0102000003680586,0.1197132617235183,-6.856622695922852
GZJTYOUUBWZRCG-UHFFFAOYSA-N,GZJTYOUUBWZRCG,CCOC(=O)c1sc2ncnc(N3CCN(CC)CC3)c2c1C,geom_drugs,True,batch1,-3.8672633171081534,0.2724671959877014,4.84164571762085,5.220026016235352,0.9953082203865052,1.086193561553955,1.0,0.8535974025726318,0.4347825944423675,0.0,2.2537500858306885,0.0,0.047601830214262,4.651754379272461,0.4042584002017975,0.0806217715144157,0.6969834566116333,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.1687222272157669,-3.8672633171081534
GZNHAIBGFYBYOK-UHFFFAOYSA-N,GZNHAIBGFYBYOK,Cc1cccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)c1,geom_drugs,True,batch1,-5.80265474319458,0.2600279152393341,0.916584312915802,2.6474995613098145,2.861246347427368,1.0071110725402832,1.0,0.8799161911010742,0.695652186870575,0.0,2.3225321769714355,0.0,0.01110874209553,3.637607097625733,0.7069071531295776,0.011653508991003,0.6215800642967224,0.0,0.0,5.0,14.0,4.0,0.0,0.0,0.257443755865097,-5.80265474319458
GZWNUVNURRXYGJ-PXNMLYILSA-O,GZWNUVNURRXYGJ,CCc1nnc(N/N=C\c2ccc(OC(C)=O)c(OC)c2)n1[NH3+],geom_drugs,True,batch1,-6.551105499267578,0.2376560717821121,4.004684925079346,4.228508472442627,1.8017274141311648,1.0249176025390625,1.0,0.9970521926879884,0.5652173757553101,2.0,1.7730538845062256,0.0,0.0089729651808738,0.7273745536804199,0.9260223507881165,0.0413753502070903,1.0,0.0,0.0,9.0,20.0,3.0,3.0,0.3237222135066986,0.1970229893922805,-6.551105499267578
GZZPGPNYQJVBBD-UHFFFAOYSA-N,GZZPGPNYQJVBBD,Cc1cc(NCCOCCO)n2c(nc3ccccc32)c1C#N,geom_drugs,True,batch1,-3.421351909637451,0.2193188369274139,4.921304225921631,5.885333061218262,2.0219454765319824,1.0195268392562866,0.9012617468833924,0.676061749458313,0.3913043439388275,1.0,1.9981672763824463,0.0,0.0,4.075803279876709,0.3313268721103668,0.0,0.2369901686906814,0.0,0.0,4.0,15.0,3.0,2.0,0.1881666630506515,0.1409396678209304,-3.421351909637451
HABUIDXNHNAISV-UHFFFAOYSA-N,HABUIDXNHNAISV,CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1,geom_drugs,True,batch1,-5.874897003173828,0.315114825963974,3.4131276607513428,4.274564266204834,2.303598165512085,1.0839283466339111,1.0,1.0,0.6086956262588501,0.0,2.315614700317383,0.0,0.1422579139471054,3.055333375930786,0.6190146803855896,0.1430041790008545,1.0,0.0,0.0,6.0,28.0,2.0,2.0,0.0,0.1303474754095077,-5.874897003173828
HACSALNKWCJCSD-UHFFFAOYSA-N,HACSALNKWCJCSD,OC(CN1CCOCC1)Cn1c2ccccc2c2ccccc21,geom_drugs,True,batch1,-5.027283668518066,0.2412773817777633,4.848001956939697,4.363823413848877,0.0725523978471756,1.0542222261428833,0.9969452023506165,0.8795408606529236,0.3913043439388275,1.0,1.818274974822998,0.0,0.0,6.023763656616211,0.0,0.0,0.4492534399032593,0.0,0.0,5.0,21.0,2.0,2.0,0.0,0.141644075512886,-5.027283668518066
HAGHPWILLWSQLZ-UHFFFAOYSA-N,HAGHPWILLWSQLZ,NC(=O)NCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch1,-7.487624168395996,0.254193365573883,0.8731513619422913,1.2498844861984253,2.5625195503234863,1.022738337516785,1.0,1.0,0.695652186870575,1.0,1.80512535572052,0.0,0.0231633502990007,1.3795047998428345,0.6281566619873047,0.0530440136790275,1.0,0.0,0.0,9.0,23.0,3.0,4.0,0.1207500025629997,0.1856614351272583,-7.487624168395996
HAJGRIJELRSGMX-UHFFFAOYSA-O,HAJGRIJELRSGMX,C=CCC1(O)CC(c2ccco2)[NH2+]C(c2ccco2)C1CCC,geom_drugs,True,batch1,-5.917522430419922,0.2756570875644684,3.818046092987061,4.314846515655518,1.6856735944747925,1.114552021026611,1.0,1.0,0.5652173757553101,2.0,1.86073637008667,0.0,0.1002225875854492,4.381254196166992,0.3700247406959533,0.142057791352272,1.0,0.0,0.0,8.0,24.0,2.0,3.0,0.0260000005364418,0.2886962890625,-5.917522430419922
HAOXWGKZWIWPDU-UHFFFAOYSA-N,HAOXWGKZWIWPDU,O=C(NC(=S)N1CCN(c2ccccc2)CC1)c1ccccc1,geom_drugs,True,batch1,-5.783583641052246,0.2517260611057281,2.550381183624268,3.389355182647705,2.8905229568481445,1.0624516010284424,1.0,1.0,0.6521739363670349,0.0,2.363990306854248,0.0,0.0,5.6181721687316895,0.3526234924793243,0.0,0.6974239349365234,0.0,0.0,3.0,23.0,3.0,2.0,0.0,0.2073556929826736,-5.783583641052246
HASQYFODBQDAGX-UHFFFAOYSA-N,HASQYFODBQDAGX,COc1cc(C(C#N)N2CCC(c3ccccc3)=N2)ccc1O,geom_drugs,True,batch1,-5.762447357177734,0.254233717918396,0.4079899489879608,1.3780274391174316,3.2247438430786133,1.016516089439392,1.0,1.0,0.782608687877655,0.0,2.260727643966675,0.0,0.0,5.632923126220703,0.780356228351593,0.0,0.4696455895900726,0.0,0.0,5.0,24.0,3.0,2.0,0.0885000005364418,0.618385910987854,-5.762447357177734
HAUQIWOBYGUGLK-UHFFFAOYSA-N,HAUQIWOBYGUGLK,CC(C)c1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2,geom_drugs,True,batch1,-5.069715023040772,0.253207266330719,4.035606861114502,5.187796592712402,2.500739336013794,1.031254529953003,1.0,0.7935730814933777,0.52173912525177,0.0,2.130913257598877,0.0,0.0,5.0499467849731445,0.5125999450683594,0.0,0.6738156676292419,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.1237477213144302,-5.069715023040772
HBBBFUILSMIJBM-UHFFFAOYSA-N,HBBBFUILSMIJBM,CCn1c(=O)c([N+](=O)[O-])c(NCC2CCCO2)c2ccccc21,geom_drugs,True,batch1,-4.063307762145996,0.230441465973854,5.028250217437744,5.913963317871094,2.134698867797852,1.0178064107894895,0.9450582265853882,0.8017104268074036,0.3913043439388275,1.0,2.082859992980957,0.0,9.616064198780804e-05,7.910258293151855,0.0306262150406837,0.0493059568107128,0.1867624670267105,0.0,0.0,4.0,18.0,2.0,2.0,0.1257142871618271,0.2069393843412399,-4.063307762145996
HBBCIGFGKJJWEX-UHFFFAOYSA-O,HBBCIGFGKJJWEX,C[NH+]1CCc2c(sc(NC(=O)c3cc(Cl)sc3Cl)c2C(N)=O)C1,geom_drugs,True,batch1,-6.46457576751709,0.2893608808517456,1.885216474533081,1.2734283208847046,2.809816837310791,1.0763297080993652,1.0,0.94516521692276,0.695652186870575,1.0,2.003961563110352,0.0,0.1068193465471267,4.421804428100586,0.2471200972795486,0.1551419496536255,0.4153535664081573,1.0,0.8136230111122131,7.0,18.0,5.0,3.0,0.2771666646003723,0.8317201137542725,-6.46457576751709
HBDXKBFMKGBEMS-UHFFFAOYSA-N,HBDXKBFMKGBEMS,CCN(C(=O)COC(=O)c1ccc(Cl)cc1N)C1CCCCC1,geom_drugs,True,batch1,-5.514172077178955,0.2616059184074402,1.1888983249664309,2.895249605178833,2.7000861167907715,1.1108816862106323,1.0,1.0,0.739130437374115,0.0,2.1024961471557617,0.0,0.0244453568011522,1.5707273483276367,0.4767718315124511,0.0474688000977039,0.7741055488586426,0.0,0.0,3.0,20.0,5.0,2.0,0.2105000019073486,0.2412269115447998,-5.514172077178955
HBMNUHXPDAGUEP-UHFFFAOYSA-N,HBMNUHXPDAGUEP,CCOC(=O)c1[nH]c2ccc(F)cc2c1N=NN1CCSCC1,geom_drugs,True,batch1,-5.27532434463501,0.1994812786579132,4.7691426277160645,5.308940887451172,1.5760650634765625,1.0256917476654053,0.8060343265533447,0.7185952067375183,0.4347825944423675,1.0,1.6882851123809814,0.0,0.0097934026271104,5.693416595458984,0.4311449229717254,0.0463392995297908,0.672880232334137,0.0,0.0,1.0,11.0,1.0,1.0,0.0279166661202907,0.1813390403985977,-5.27532434463501
HBNIMRORZKYPCY-UHFFFAOYSA-N,HBNIMRORZKYPCY,COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1,geom_drugs,True,batch1,-5.50982141494751,0.2537883818149566,2.0515427589416504,1.7386833429336548,2.1790738105773926,1.0453907251358032,1.0,1.0,0.695652186870575,0.0,2.211754322052002,0.0,0.003007027786225,6.490622043609619,0.6595917344093323,0.0450602658092975,0.4018166363239288,0.0,0.0,2.0,21.0,2.0,2.0,0.0,0.2773779928684234,-5.50982141494751
HBPYQSRCGGWQMK-UHFFFAOYSA-N,HBPYQSRCGGWQMK,Cc1ccc(SCC(=O)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch1,-5.010146617889404,0.28962442278862,2.211488008499145,0.9675976037979126,1.701012372970581,1.0906953811645508,1.0,1.0,0.6521739363670349,0.0,2.123683452606201,0.0,0.0859454497694969,4.5428147315979,0.9511505961418152,0.1348955333232879,1.0,1.0,0.9970253109931946,9.0,23.0,3.0,1.0,0.0,0.1538668721914291,-5.010146617889404
HBVMKMOKFYUBFX-UHFFFAOYSA-N,HBVMKMOKFYUBFX,CCC(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3)CC2)c1,geom_drugs,True,batch1,-6.452078342437744,0.2519553005695343,3.298908948898315,3.664222240447998,1.7233099937438965,1.0563440322875977,1.0,1.0,0.6521739363670349,0.0,2.197198867797852,0.0,0.0,4.773707866668701,0.2979613542556762,0.0,0.752153217792511,0.0,0.0,5.0,25.0,3.0,3.0,0.0,0.173769935965538,-6.452078342437744
HBXJKSNXKQQQEV-UHFFFAOYSA-N,HBXJKSNXKQQQEV,CCCCc1ccc(NC(=S)NCc2ccc(OC)cc2)cc1,geom_drugs,True,batch1,-5.205601692199707,0.2403239756822586,3.021111488342285,4.208210468292236,2.889493227005005,1.1377204656600952,1.0,0.9970521926879884,0.5652173757553101,1.0,2.0936710834503174,0.0,0.0,4.563604354858398,0.3037650287151336,0.0,0.8067545890808105,0.0,0.0,6.0,20.0,2.0,1.0,0.0,0.1728807240724563,-5.205601692199707
HBYDRUIVLZFKPU-UHFFFAOYSA-N,HBYDRUIVLZFKPU,COc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1,geom_drugs,True,batch1,-4.98039436340332,0.2458246499300003,3.553322553634644,4.100965023040772,1.5773788690567017,1.0332616567611694,0.9709548354148864,0.7716982960700989,0.47826087474823,0.0,2.216831922531128,0.0,0.0,4.2689208984375,0.3368116021156311,0.0,0.7356727719306946,0.0,0.0,8.0,15.0,3.0,2.0,0.0612500011920928,0.1303170025348663,-4.98039436340332
HCBMNPMSRNSBCM-UHFFFAOYSA-N,HCBMNPMSRNSBCM,COC(=O)CCCCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1,geom_drugs,True,batch1,-5.361152172088623,0.2412421703338623,3.0869102478027344,3.41009521484375,1.961292743682861,1.0706523656845093,1.0,0.6679243445396423,0.6086956262588501,2.0,1.8544155359268188,0.0,0.0217467118054628,3.041440010070801,0.2330869883298874,0.0437676534056663,0.6666774749755859,0.0,0.0,5.0,11.0,5.0,5.0,0.4644047617912292,0.1947009563446045,-5.361152172088623
HCENOERZKIRXPE-UHFFFAOYSA-O,HCENOERZKIRXPE,Fc1ccc(C(OCC[NH+]2CCCC2)c2ccc(Br)cc2)cc1,geom_drugs,True,batch1,-4.16372537612915,0.2378911226987838,4.009767055511475,4.859965801239014,2.1818642616271973,1.1193691492080688,0.9784034490585328,0.9224947094917296,0.47826087474823,1.0,1.9065214395523071,0.0,0.006203765515238,6.326380252838135,0.0468396358191967,0.1428602784872055,0.2886817753314972,0.0,0.0,3.0,16.0,1.0,2.0,0.0,0.147786870598793,-4.16372537612915
HCOLIVYGXAABOJ-UHFFFAOYSA-N,HCOLIVYGXAABOJ,O=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O,geom_drugs,True,batch1,-5.908089637756348,0.2340122461318969,4.339256286621094,4.388830184936523,1.2558624744415283,1.0156558752059937,0.9588425755500792,0.8973469734191895,0.4347825944423675,1.0,1.6888422966003418,0.0,0.0,6.027353286743164,0.5499840378761292,0.0,0.6926813125610352,0.0,0.0,4.0,18.0,1.0,0.0,0.0,0.1613724529743194,-5.908089637756348
HCRKCZRJWPKOAR-JTQLQIEISA-N,HCRKCZRJWPKOAR,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,geom_drugs,True,batch1,-4.03558349609375,0.1617311239242553,4.93409538269043,4.354272842407227,0.3455110788345337,1.1228100061416626,0.7213089466094971,0.3209904432296753,0.3913043439388275,2.0,1.7802042961120603,0.0,0.0020966702140867,6.951883792877197,0.0,0.1415503919124603,1.0,0.0,0.0,7.0,5.0,3.0,2.0,0.3675000071525574,0.1648633033037185,-4.03558349609375
HCRKCZRJWPKOAR-UHFFFAOYSA-N,HCRKCZRJWPKOAR,CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,geom_drugs,True,batch1,-4.03558349609375,0.1617314219474792,4.93409538269043,4.354272842407227,0.3455110788345337,1.1227813959121704,0.7213089466094971,0.3209904432296753,0.3913043439388275,2.0,1.7802042961120603,0.0,0.0020966702140867,6.951883792877197,0.0,0.1415503919124603,1.0,0.0,0.0,7.0,5.0,3.0,2.0,0.3675000071525574,0.1648633033037185,-4.03558349609375
HCRRTQNOVXIKJR-UHFFFAOYSA-N,HCRRTQNOVXIKJR,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1O,geom_drugs,True,batch1,-7.087313175201416,0.235974371433258,3.4163894653320312,4.069091796875,1.7481423616409302,0.9974766969680786,1.0,0.7935730814933777,0.6086956262588501,2.0,1.7869784832000732,0.0,0.0,4.288814067840576,0.6177784204483032,0.0,1.0,0.0,0.0,7.0,14.0,4.0,2.0,0.3689523935317993,0.28316530585289,-7.087313175201416
HCVSVMKBZZBYHE-UHFFFAOYSA-N,HCVSVMKBZZBYHE,CCCN1CCC(NC(=S)Nc2ccc(OC)c(OC)c2)CC1,geom_drugs,True,batch1,-4.973373889923096,0.303188681602478,0.6923534274101257,2.0943570137023926,3.108171224594116,1.1566451787948608,1.0,1.0,0.6521739363670349,0.0,2.3220977783203125,0.0,0.1177426874637603,2.896439790725708,0.8691098093986511,0.120486631989479,1.0,1.0,0.3462546467781067,12.0,18.0,3.0,4.0,0.0,0.2143374532461166,-4.973373889923096
HDKVEDPEIPKEKK-UHFFFAOYSA-N,HDKVEDPEIPKEKK,COc1ccc(N2C(=O)CC(Nc3ccc(C)cc3)C2=O)cc1,geom_drugs,True,batch1,-6.7591633796691895,0.2543038725852966,1.2135658264160156,2.3662145137786865,3.260744333267212,1.0156272649765017,1.0,0.9929835200309752,0.6521739363670349,0.0,2.405110120773315,0.0,0.0,1.9563454389572144,0.2512911260128021,0.0,0.7443048357963562,0.0,0.0,1.0,18.0,4.0,2.0,0.0,0.2166523188352584,-6.7591633796691895
HDLUJNPSWQCBCL-UHFFFAOYSA-N,HDLUJNPSWQCBCL,O=c1cccc2n1CC1CC2CN(Cc2c(F)cccc2Cl)C1,geom_drugs,True,batch1,-6.759504318237305,0.2955688536167145,2.9442803859710693,2.1228702068328857,1.840657353401184,1.0327742099761963,1.0,1.0,0.6521739363670349,0.0,2.273344755172729,0.0,0.094341792166233,2.39484977722168,0.8463936448097229,0.1109401583671569,0.4586920440196991,0.0,0.0,11.0,24.0,1.0,2.0,0.0,0.1977099478244781,-6.759504318237305
HDOVUKNUBWVHOX-QMMMGPOBSA-O,HDOVUKNUBWVHOX,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c([NH3+])nc21,geom_drugs,True,batch1,-6.159496784210205,0.280466616153717,2.536138772964477,3.5841126441955566,1.949759602546692,1.032315373420715,1.0,1.0,0.6521739363670349,2.0,1.7108821868896484,0.0,0.105164386332035,2.563956022262573,0.6203438639640808,0.1163569614291191,0.778839647769928,0.0,0.0,4.0,22.0,6.0,3.0,0.9276000261306764,0.1650855094194412,-6.159496784210205
HDOVUKNUBWVHOX-UHFFFAOYSA-O,HDOVUKNUBWVHOX,CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c([NH3+])nc21,geom_drugs,True,batch1,-6.159496784210205,0.2805048823356628,2.536138772964477,3.5841126441955566,1.949759602546692,1.031684637069702,1.0,1.0,0.6521739363670349,2.0,1.7108821868896484,0.0,0.105164386332035,2.563956022262573,0.6203438639640808,0.1163569614291191,0.778839647769928,0.0,0.0,4.0,22.0,6.0,3.0,0.9276000261306764,0.1650855094194412,-6.159496784210205
HDSGBFAXQQJPRM-UHFFFAOYSA-N,HDSGBFAXQQJPRM,CCOc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1,geom_drugs,True,batch1,-7.080039978027344,0.2433236539363861,3.239785671234131,4.234313011169434,1.930660963058472,1.0293906927108765,1.0,1.0,0.6521739363670349,1.0,1.7321197986602783,0.0,0.0,6.371921539306641,0.2672150731086731,0.0,0.5098682641983032,0.0,0.0,4.0,23.0,3.0,2.0,0.3862857222557068,0.2929758727550506,-7.080039978027344
HDVOUWFMXBPLKM-UHFFFAOYSA-N,HDVOUWFMXBPLKM,CC1=C(C)C(=O)NC(Nc2nc(C)c3cc(C)cc(C)c3n2)N1,geom_drugs,True,batch1,-5.328094959259033,0.2382701784372329,4.560080051422119,5.370903968811035,2.390690565109253,1.0407168865203855,0.9424008727073668,0.6241747736930847,0.4347825944423675,0.0,2.1093859672546387,0.0,0.0,2.053741931915283,0.233153149485588,0.0,0.7997825741767883,0.0,0.0,7.0,12.0,4.0,2.0,0.2104444503784179,0.193039208650589,-5.328094959259033
HDXHAEYBVYIETN-UHFFFAOYSA-N,HDXHAEYBVYIETN,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,geom_drugs,True,batch1,-7.697824478149414,0.291799247264862,0.9651262164115906,2.26425576210022,2.827674865722656,1.001376390457153,1.0,1.0,0.782608687877655,1.0,1.9439071416854856,0.0,0.1027210503816604,2.3310775756835938,0.7722417116165161,0.124061033129692,1.0,0.0,0.0,8.0,24.0,4.0,2.0,0.2634444534778595,0.1985557377338409,-7.697824478149414
HDXLSHZNIRHIJG-SFQUDFHCSA-N,HDXLSHZNIRHIJG,CN1CCN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1,geom_drugs,True,batch1,-5.303269863128662,0.3140017092227936,3.334986686706543,3.9072811603546143,1.9922813177108765,1.017032265663147,1.0,1.0,0.6086956262588501,0.0,2.1835453510284424,0.0,0.1329073011875152,3.248001337051392,0.6120038032531738,0.1329838782548904,0.2594105303287506,0.0,0.0,10.0,22.0,4.0,2.0,0.1439999938011169,0.1680013835430145,-5.303269863128662
HEAXFPQRAUFHAP-UHFFFAOYSA-N,HEAXFPQRAUFHAP,CC1CCCCC1NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1,geom_drugs,True,batch1,-5.9267120361328125,0.2301896214485168,4.4587016105651855,4.134407997131348,0.1549095958471298,1.1596845388412476,1.0,0.8495286703109741,0.5652173757553101,2.0,1.810918927192688,0.0,0.0,2.193777561187744,0.0,0.0,0.832371175289154,0.0,0.0,8.0,18.0,4.0,2.0,0.019200000911951,0.3742490112781524,-5.9267120361328125
HEEKRHBZNRMUKY-UHFFFAOYSA-N,HEEKRHBZNRMUKY,CCOc1ccc2nc(NC(=O)CN3CCN(C)CC3)sc2c1,geom_drugs,True,batch1,-4.486845016479492,0.2449960857629776,0.5652323961257935,1.4911125898361206,2.9177956581115723,1.083985686302185,1.0,0.9929835200309752,0.695652186870575,1.0,1.8328158855438232,0.0,0.00866374745965,6.076057434082031,0.0,0.137032926082611,1.0,0.0,0.0,0.0,18.0,4.0,2.0,0.0,0.2126688659191131,-4.486845016479492
HESHMLIUAOHYMI-UHFFFAOYSA-N,HESHMLIUAOHYMI,COc1ccc(C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1,geom_drugs,True,batch1,-4.855661392211914,0.252310961484909,0.8809902667999268,1.175953388214111,3.021850347518921,1.0480287075042725,1.0,0.8413913249969482,0.739130437374115,0.0,2.2166757583618164,0.0,0.0,3.4238646030426025,0.0,0.0,0.6872172951698303,0.0,0.0,1.0,14.0,5.0,3.0,0.2702777683734894,0.2314025312662124,-4.855661392211914
HEUVAIYAUWFMBK-UHFFFAOYSA-N,HEUVAIYAUWFMBK,CCc1ccc(CN(C)C(C)C(=O)NCc2ccccc2)cc1,geom_drugs,True,batch1,-5.196540355682373,0.2403417229652404,0.2240049839019775,1.54546058177948,3.357641696929932,1.1354838609695437,1.0,1.0,0.782608687877655,1.0,2.077800035476685,0.0,0.0,1.86161470413208,0.4588644206523895,0.0,0.5125362277030945,0.0,0.0,8.0,29.0,3.0,1.0,0.0,0.1071503758430481,-5.196540355682373
HFBVLGXCYLGKMD-UHFFFAOYSA-O,HFBVLGXCYLGKMD,C[NH+](CC#CCC(c1ccccc1)c1ccccc1)C(C)(C)C,geom_drugs,True,batch1,-4.4745049476623535,0.2750754356384277,3.2358906269073486,4.324772834777832,2.183481931686402,1.17356276512146,1.0,1.0,0.5652173757553101,0.0,2.340051889419556,0.0,0.0554261021316051,2.805673837661743,0.1156711280345916,0.1152462512254715,0.3312689960002899,0.0,0.0,11.0,29.0,1.0,1.0,0.0,0.1529988497495651,-4.4745049476623535
HFDBHQAHOLCPPQ-UHFFFAOYSA-N,HFDBHQAHOLCPPQ,Cc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,-4.999761581420898,0.2366863489151001,4.696134090423584,3.415490865707397,-0.3284946382045746,1.0430394411087036,0.9765417575836182,0.7716982960700989,0.47826087474823,1.0,2.099240303039551,0.0,0.0,4.033718585968018,0.2988996803760528,0.0,0.6817153096199036,0.0,0.0,10.0,15.0,3.0,3.0,0.1023000031709671,0.1310322731733322,-4.999761581420898
HFETVDUZUCVTKK-UHFFFAOYSA-N,HFETVDUZUCVTKK,Nc1nnc(SCC(=O)OCC(=O)Nc2ccc(Br)cc2F)s1,geom_drugs,True,batch1,-4.765347957611084,0.214187279343605,4.408146858215332,5.667259216308594,2.13448429107666,1.025376319885254,0.8702436685562134,0.3469339311122894,0.47826087474823,2.0,1.9133225679397583,0.0,0.0289763435721397,4.511122703552246,0.3853206038475036,0.0445334389805793,0.2422419488430023,1.0,0.9173455238342284,4.0,6.0,5.0,1.0,0.561904788017273,0.1458003669977188,-4.765347957611084
HFIQWLSGXSIVOV-UHFFFAOYSA-N,HFIQWLSGXSIVOV,Cc1cccc(NC(=S)NNC(=O)c2csc3c2CCCC3)c1,geom_drugs,True,batch1,-5.252408504486084,0.2276617884635925,5.111823558807373,5.134673118591309,2.4324896335601807,1.088860273361206,0.946696639060974,0.7716982960700989,0.4347825944423675,1.0,1.966016411781311,0.0,0.0,6.771441459655762,0.2940975725650787,0.0,0.4578785598278045,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.2430673092603683,-5.252408504486084
HFLSQYPKZBSDSP-UHFFFAOYSA-N,HFLSQYPKZBSDSP,Cc1ccc(-n2c(O)c(C=NCCN(C)C)c(=O)[nH]c2=O)cc1,geom_drugs,True,batch1,-7.7885003089904785,0.261002779006958,1.6436996459960938,2.006828784942627,2.850548028945923,1.0459067821502686,1.0,0.9410965442657472,0.739130437374115,1.0,2.035176038742065,0.0,0.0413162894546985,3.145256280899048,0.2436325252056121,0.0826945155858993,0.611550509929657,0.0,0.0,5.0,16.0,6.0,2.0,0.4384285807609558,0.1714337468147277,-7.7885003089904785
HFMHKSVQSVQZDZ-UHFFFAOYSA-N,HFMHKSVQSVQZDZ,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Cl,geom_drugs,True,batch1,-5.221786975860596,0.2514825463294983,0.6618541479110718,1.2548344135284424,2.9473350048065186,1.0697921514511108,1.0,0.9670400023460388,0.695652186870575,0.0,2.166010856628418,0.0,0.0,2.3871209621429443,0.0679864585399627,0.0,1.0,0.0,0.0,5.0,17.0,4.0,2.0,0.0318666659295558,0.2338276356458664,-5.221786975860596
HFTVWNOYWXDWPI-UHFFFAOYSA-N,HFTVWNOYWXDWPI,CCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,geom_drugs,True,batch1,-7.22032880783081,0.2415211647748947,0.9773545861244202,2.4443559646606445,3.372079849243164,1.068559169769287,1.0,1.0,0.739130437374115,1.0,1.9868136644363403,0.0,0.0,2.8634674549102783,0.7484126687049866,0.0,0.7183895111083984,0.0,0.0,2.0,23.0,4.0,1.0,0.1782857179641723,0.2098803222179412,-7.22032880783081
HFZHYZXUZHFTIT-UHFFFAOYSA-N,HFZHYZXUZHFTIT,NC(=O)C1CCN(CCC(=O)Nc2ccc3c(c2)CCC3)CC1,geom_drugs,True,batch1,-6.326776504516602,0.2830548584461212,0.9078202843666076,0.8429706692695618,2.719616651535034,1.0908960103988647,1.0,1.0,0.6086956262588501,1.0,1.778865933418274,0.0,0.0935779064893722,4.229464530944824,0.5193870663642883,0.1219661459326744,0.1764601916074752,0.0,0.0,10.0,21.0,3.0,3.0,0.1543000042438507,0.3141123354434967,-6.326776504516602
HGDNWKPTFDQVEL-UHFFFAOYSA-N,HGDNWKPTFDQVEL,COCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,geom_drugs,True,batch1,-6.268097877502441,0.2442147582769394,1.916774868965149,3.249593734741211,2.2648603916168213,0.991799294948578,1.0,0.8413913249969482,0.782608687877655,2.0,1.895133137702942,0.0,0.0169218629598617,5.131384372711182,0.3085896372795105,0.0429986119270324,0.7811664342880249,0.0,0.0,4.0,14.0,7.0,1.0,0.9495370388031006,0.4139033555984497,-6.268097877502441
HGGSYJSJSPZXSF-UHFFFAOYSA-N,HGGSYJSJSPZXSF,CCCCNc1cc(NC(C)=O)cc2cc(OC)c(OC)cc12,geom_drugs,True,batch1,-4.737937450408936,0.240886241197586,4.51016092300415,5.506688117980957,1.998443484306336,1.0938208103179932,1.0,0.94516521692276,0.52173912525177,1.0,1.9585117101669312,0.0,0.0,9.027583122253418,0.0404507890343666,0.0,0.3934984505176544,0.0,0.0,8.0,18.0,2.0,2.0,0.0,0.1588055342435836,-4.737937450408936
HGHSAQKKTCGYPM-UHFFFAOYSA-N,HGHSAQKKTCGYPM,CCN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1,geom_drugs,True,batch1,-6.530749797821045,0.2490970343351364,2.840585947036743,3.844881296157837,1.9967604875564573,1.08022940158844,1.0,1.0,0.739130437374115,2.0,1.6233036518096924,0.0,0.0397948026657104,5.130087852478027,0.5260586142539978,0.1009924709796905,0.7359114289283752,0.0,0.0,15.0,28.0,1.0,0.0,0.0,0.686565637588501,-6.530749797821045
HGIXOWRTMNJUDI-INIZCTEOSA-N,HGIXOWRTMNJUDI,NC1=NC[C@H](Cc2ccc(O)cc2)N1CCc1cccc(F)c1,geom_drugs,True,batch1,-5.086803913116455,0.2551558911800384,3.707411766052246,4.717634201049805,2.298635721206665,1.041146993637085,1.0,1.0,0.6086956262588501,0.0,2.17358136177063,0.0,0.0055741085670888,5.573523998260498,0.2877241671085357,0.0455897822976112,0.4556064903736114,0.0,0.0,5.0,22.0,3.0,1.0,0.0231250002980232,0.1537607014179229,-5.086803913116455
HGIXOWRTMNJUDI-MRXNPFEDSA-N,HGIXOWRTMNJUDI,NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCc1cccc(F)c1,geom_drugs,True,batch1,-5.526648998260498,0.2446914166212082,3.550734758377075,3.768135070800781,1.6230838298797607,1.038881778717041,1.0,0.9711086750030518,0.5652173757553101,1.0,1.968141794204712,0.0,0.0042754290625452,5.768482685089111,0.1687468886375427,0.0444919131696224,0.427316278219223,0.0,0.0,3.0,18.0,3.0,1.0,0.0231250002980232,0.1644041240215301,-5.526648998260498
HGIZFFRAMZIBOQ-UHFFFAOYSA-N,HGIZFFRAMZIBOQ,Cc1ccc(-c2nc(C#N)c(NCCN3CCCCC3)o2)cc1,geom_drugs,True,batch1,-5.629409313201904,0.2345728874206543,2.957507371902466,3.9807825088500977,2.4331929683685303,1.0732042789459229,1.0,0.9929835200309752,0.6086956262588501,2.0,1.9866479635238647,0.0,0.0070947567000985,6.1485748291015625,0.2130982279777526,0.1247144192457199,0.8259462118148804,0.0,0.0,5.0,17.0,3.0,2.0,0.050900001078844,0.1493852585554123,-5.629409313201904
HGJYPWYNCFAWKR-UHFFFAOYSA-N,HGJYPWYNCFAWKR,CC1CCCCC1NC(=O)COC(=O)c1ccc(N(C)C)cc1,geom_drugs,True,batch1,-4.7914862632751465,0.2586655020713806,0.807015597820282,1.7375990152359009,3.3418538570404053,1.115756273269653,1.0,1.0,0.739130437374115,0.0,2.153695583343506,0.0,0.0180526860058307,1.2466284036636353,0.7763109803199768,0.0468621142208576,1.0,0.0,0.0,7.0,25.0,4.0,2.0,0.0,0.1533812582492828,-4.7914862632751465
HGKDAPBOUPXJKC-UHFFFAOYSA-N,HGKDAPBOUPXJKC,O=C(CC(c1ccccc1O)N1CCCCC1)N1CCCCC1,geom_drugs,True,batch1,-7.082523822784424,0.253398060798645,3.329300880432129,3.940372943878174,1.6676126718521118,1.1303513050079346,1.0,1.0,0.52173912525177,1.0,1.6155154705047607,0.0,0.0289158951491117,4.655727863311768,0.2990671694278717,0.0982312709093093,1.0,0.0,0.0,9.0,23.0,3.0,3.0,0.0,0.1879137903451919,-7.082523822784424
HGLVADAAQKYPHS-UHFFFAOYSA-N,HGLVADAAQKYPHS,COC(=O)c1ccc(C)c(NC(=S)NCc2ccc(Cl)cc2)c1,geom_drugs,True,batch1,-5.036895275115967,0.2363818883895874,4.259155750274658,2.944132328033448,-0.1378398090600967,1.082064509391785,0.94501131772995,0.7457547783851624,0.47826087474823,1.0,1.958672046661377,0.0,0.0199676696211099,2.3943328857421875,0.0,0.0469712875783443,0.519246518611908,0.0,0.0,8.0,14.0,3.0,3.0,0.0,0.1747545450925827,-5.036895275115967
HGRBTDSPWFDKLU-UHFFFAOYSA-N,HGRBTDSPWFDKLU,CC(C)(C)c1cc(CN2CCCC(O)C2)c(O)c(C(C)(C)C)c1,geom_drugs,True,batch1,-5.869109630584717,0.261429488658905,3.667593002319336,2.9900617599487305,1.821326732635498,1.201577067375183,1.0,1.0,0.5652173757553101,2.0,1.947193026542664,0.0,0.0697003379464149,1.8240026235580444,0.4627378284931183,0.1118934825062751,0.4535436630249023,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.1687941402196884,-5.869109630584717
HGWKOWHSFFTYKL-UHFFFAOYSA-N,HGWKOWHSFFTYKL,CC(NC1CCCC1)C(=O)Nc1ccccc1-c1ccccc1,geom_drugs,True,batch1,-4.760653495788574,0.1792694926261901,4.841259479522705,5.641354084014893,1.6569918394088743,1.0945663452148438,0.8331938982009888,0.7457547783851624,0.3913043439388275,3.0,1.7487646341323853,0.0,0.000220382848056,7.966707229614258,0.0017135873204097,0.1291704028844833,0.4639428257942199,0.0,0.0,1.0,14.0,1.0,1.0,0.0,0.1851288825273513,-4.760653495788574
HHCYXGOOQOFQMJ-UHFFFAOYSA-N,HHCYXGOOQOFQMJ,COc1ccc2c(C(=O)CN3CCN(CCO)CC3)c[nH]c2c1,geom_drugs,True,batch1,-7.028891563415527,0.2661892473697662,0.3770921230316162,1.682387351989746,3.1727237701416016,1.0721720457077026,1.0,1.0,0.739130437374115,2.0,1.74542498588562,0.0,0.0772861167788505,4.601694107055664,0.4118240475654602,0.1263051480054855,0.531708836555481,0.0,0.0,7.0,24.0,4.0,3.0,0.0977777764201164,0.2507972419261932,-7.028891563415527
HHJYZGFVBHQGOK-UHFFFAOYSA-N,HHJYZGFVBHQGOK,Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCCC3,geom_drugs,True,batch1,-5.396435260772705,0.2671532034873962,4.5448408126831055,4.48387622833252,1.0430439710617063,1.0523583889007568,1.0,1.0,0.6086956262588501,1.0,1.821188926696777,0.0,0.0556311905384063,4.403115272521973,0.394243836402893,0.0798871964216232,1.0,0.0,0.0,4.0,24.0,2.0,2.0,0.0,0.1279865354299545,-5.396435260772705
HHKGGEHCONDXJB-KEYYUXOJSA-N,HHKGGEHCONDXJB,CCO[C@H]1OC(C(=O)N2CCN(C)CC2)=C[C@@H](C)[C@@H]1CCCO,geom_drugs,True,batch1,-4.648557662963867,0.2699876427650451,3.402624130249023,4.0880656242370605,2.045532703399658,1.160544753074646,1.0,1.0,0.5652173757553101,2.0,1.7507513761520386,0.0,0.0884489864110946,1.8575530052185056,0.7053869366645813,0.1387906819581985,0.3317960798740387,0.0,0.0,13.0,22.0,4.0,5.0,0.0248888880014419,0.1709993034601211,-4.648557662963867
HHMQCIUDGARMHE-UHFFFAOYSA-N,HHMQCIUDGARMHE,Cc1ccc(C)c(N2CN(CCC3=CCCCC3)CNC2=S)c1,geom_drugs,True,batch1,-5.671838283538818,0.2502046227455139,2.9100914001464844,3.925233840942383,2.462849378585815,1.156616449356079,1.0,1.0,0.6086956262588501,0.0,2.119368314743042,0.0,0.0,4.71251106262207,0.3933602273464203,0.0,0.7563217878341675,0.0,0.0,8.0,28.0,3.0,1.0,0.0,0.1476316601037979,-5.671838283538818
HHNLAFPJZMKBRQ-VKAVYKQESA-N,HHNLAFPJZMKBRQ,C/C(NCc1cccnc1)=C(\C#N)C(=O)NCc1ccccc1,geom_drugs,True,batch1,-4.604074001312256,0.2527016103267669,4.370121955871582,4.540438652038574,0.6451932787895203,1.0401146411895752,1.0,0.8454599976539612,0.47826087474823,0.0,2.2149953842163086,0.0,0.0,4.048349380493164,0.3933649063110351,0.0,0.7223427891731262,0.0,0.0,5.0,16.0,2.0,1.0,0.1187333315610885,0.1285520941019058,-4.604074001312256
HHOYBXOKKGMZTI-UHFFFAOYSA-N,HHOYBXOKKGMZTI,Nc1c(C(=O)OCC(=O)NCc2ccccc2)[nH]c(=O)[nH]c1=O,geom_drugs,True,batch1,-6.096015453338623,0.257273256778717,0.2870146334171295,1.460505723953247,3.1895840167999268,0.9611756205558776,1.0,0.86733478307724,0.739130437374115,2.0,1.803282618522644,0.0,0.0361241213977336,2.3245325088500977,0.7956681847572327,0.0437535047531127,0.8138580918312073,0.0,0.0,3.0,15.0,7.0,3.0,1.0,0.1597361713647842,-6.096015453338623
HHXZJVFGMGHRIH-XYOKQWHBSA-N,HHXZJVFGMGHRIH,C/C(=C\C(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch1,-5.495978355407715,0.2531184554100036,1.5350971221923828,2.869788408279419,2.2125227451324463,1.0327168703079224,1.0,1.0,0.739130437374115,0.0,2.2797226905822754,0.0,0.0,5.320864200592041,0.7318830490112305,0.0,0.8682820796966553,0.0,0.0,10.0,26.0,2.0,3.0,0.0,0.1809888035058975,-5.495978355407715
HIIIFEYSGNFUPQ-UHFFFAOYSA-N,HIIIFEYSGNFUPQ,CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc(C)c1C,geom_drugs,True,batch1,-4.308079719543457,0.2534152567386627,4.4004106521606445,4.167612552642822,0.8543341755867004,1.1086738109588623,1.0,0.6719930768013,0.52173912525177,1.0,1.6144946813583374,0.0,0.0283970721065998,4.262320041656494,0.3247571289539337,0.0376531668007373,0.7402376532554626,0.0,0.0,5.0,13.0,4.0,2.0,0.0,0.2213950902223587,-4.308079719543457
HIILCDDOBKOGHX-UHFFFAOYSA-O,HIILCDDOBKOGHX,O=C(CN1CC[NH+](C2CCCCC2)CC1)Nc1ccc(Br)cc1,geom_drugs,True,batch1,-5.07907247543335,0.2873983085155487,4.399470806121826,5.291029930114746,3.1103675365448,1.1645017862319946,1.0,1.0,0.52173912525177,1.0,2.098562479019165,0.0,0.1049559414386749,2.5413942337036133,0.717758297920227,0.1169774308800697,1.0,0.0,0.0,8.0,27.0,2.0,1.0,0.0,0.1720633804798126,-5.07907247543335
HIRSGRKIBRGGJX-UHFFFAOYSA-N,HIRSGRKIBRGGJX,Cc1cc2c(c(=O)n1C)C(Cc1ccccc1)C(C#N)=C(N)O2,geom_drugs,True,batch1,-6.273894309997559,0.2446068376302719,3.228680372238159,4.1039252281188965,1.8156417608261108,1.0119283199310305,1.0,1.0,0.6521739363670349,1.0,1.8398524522781368,0.0,0.0,2.727785348892212,0.0,0.0,0.4704895317554474,0.0,0.0,5.0,22.0,3.0,3.0,0.2104000002145767,0.2553010880947113,-6.273894309997559
HISISMMLIPNUMT-UHFFFAOYSA-N,HISISMMLIPNUMT,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(Br)c1,geom_drugs,True,batch1,-6.456074237823486,0.2550601065158844,3.464879989624023,2.7550065517425537,0.7312769293785095,1.0749820470809937,1.0,1.0,0.5652173757553101,1.0,1.7105348110198977,0.0,0.0305124651640653,4.935251712799072,0.1322507411241531,0.1295487135648727,0.3227367103099823,0.0,0.0,9.0,24.0,3.0,3.0,0.0,0.1481476128101349,-6.456074237823486
HIVBATDUVFEJFZ-UHFFFAOYSA-N,HIVBATDUVFEJFZ,CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1,geom_drugs,True,batch1,-4.813718318939209,0.2540596425533294,4.284181594848633,4.639942169189453,1.2437742948532104,1.0803440809249878,1.0,0.9589627385139464,0.47826087474823,0.0,2.1974148750305176,0.0,0.0063848444260656,5.933751106262207,0.2281517833471298,0.0827168598771095,0.9025050401687622,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.13657146692276,-4.813718318939209
HIYQCOKTUXDTOE-UHFFFAOYSA-N,HIYQCOKTUXDTOE,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1C,geom_drugs,True,batch1,-5.797320365905762,0.2407778799533844,3.465944528579712,4.250163555145264,3.0373623371124268,1.0997276306152344,1.0,1.0,0.6086956262588501,1.0,2.0196316242218018,0.0,0.0,4.926770687103272,0.2514530718326568,0.0,0.4695200622081756,0.0,0.0,5.0,22.0,3.0,2.0,0.0,0.1395312696695327,-5.797320365905762
HJDHFZKZYLTXTK-UHFFFAOYSA-N,HJDHFZKZYLTXTK,Cc1cc(C)cc(NC(=S)N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch1,-5.818078994750977,0.2407948821783065,3.233961343765259,4.165608882904053,3.319329261779785,1.098752737045288,1.0,1.0,0.6086956262588501,1.0,1.885361194610596,0.0,0.0,5.093875408172607,0.1513313204050064,0.0,0.5789670944213867,0.0,0.0,3.0,22.0,3.0,1.0,0.0,0.1354463994503021,-5.818078994750977
HJSDEXYLVAFJRN-UHFFFAOYSA-N,HJSDEXYLVAFJRN,CCCCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch1,-4.729136943817139,0.2319644093513488,2.8936009407043457,3.745970964431762,2.4503560066223145,1.056114673614502,1.0,0.6719930768013,0.5652173757553101,2.0,1.901119351387024,0.0,0.0,7.737782955169678,0.3515525460243225,0.0,0.55912184715271,0.0,0.0,5.0,13.0,5.0,3.0,0.5559375286102295,0.1290555596351623,-4.729136943817139
HJTFDKCUVSKTFT-UHFFFAOYSA-N,HJTFDKCUVSKTFT,O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccccc1Cl,geom_drugs,True,batch1,-4.848310470581055,0.3085378110408783,2.2062621116638184,1.010170578956604,1.5890341997146606,1.0859928131103516,1.0,0.8292453289031982,0.6521739363670349,0.0,2.1794562339782715,0.0,0.1277486681938171,3.9460079669952393,0.9219381213188172,0.1468184441328048,1.0,1.0,0.2920492887496948,7.0,13.0,4.0,3.0,0.0,0.1696009933948516,-4.848310470581055
HJWHHQIVUHOBQN-UHFFFAOYSA-O,HJWHHQIVUHOBQN,C=CC[NH+]1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1,geom_drugs,True,batch1,-5.472127914428711,0.2375207841396331,4.317426681518555,4.486419677734375,1.018484115600586,1.0838710069656372,0.9711086750030518,0.9711086750030518,0.4347825944423675,1.0,1.648359298706055,0.0,0.008096694946289,6.084762573242188,0.211544394493103,0.1296796053647995,0.5293235778808594,0.0,0.0,6.0,19.0,0.0,1.0,0.0,0.1152380034327507,-5.472127914428711
HJWLJNBZVZDLAQ-HAQNSBGRSA-O,HJWLJNBZVZDLAQ,CNS(=O)(=O)C[C@H]1CC[C@H]([NH+](C)c2ncnc3[nH]ccc23)CC1,geom_drugs,True,batch1,-4.9417219161987305,0.2408834546804428,1.2107019424438477,2.64855432510376,2.6586530208587646,1.0939640998840332,1.0,1.0,0.6521739363670349,1.0,1.947905778884888,0.0,0.0,3.553098678588867,0.6445026993751526,0.0,0.5001372694969177,0.0,0.0,8.0,25.0,4.0,1.0,0.3064761757850647,0.1646404266357422,-4.9417219161987305
HJYCBZKITUCPBH-JQIJEIRASA-N,HJYCBZKITUCPBH,C/C(NC1CCCCC1)=C(/C#N)C(=O)NCCN1CCOCC1,geom_drugs,True,batch1,-4.944021701812744,0.2502799332141876,0.5550348162651062,1.6736345291137695,3.377815961837769,1.1437993049621582,1.0,1.0,0.695652186870575,0.0,2.130477905273437,0.0,0.0,1.1924606561660769,0.7365104556083679,0.0,1.0,0.0,0.0,6.0,25.0,5.0,2.0,0.2415277808904647,0.2413375824689865,-4.944021701812744
HKGFZKPCHUIVSK-UHFFFAOYSA-N,HKGFZKPCHUIVSK,CN(C)S(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch1,-5.425289630889893,0.2610943913459778,3.752760410308838,4.430356502532959,3.261986017227173,1.070881724357605,1.0,0.9314277768135072,0.5652173757553101,1.0,1.9795210361480715,0.0,0.043656013906002,4.307335376739502,0.0,0.1186331659555435,0.3028882443904876,0.0,0.0,5.0,23.0,5.0,2.0,0.1542857140302658,0.0872120708227157,-5.425289630889893
HKHSLKHQAVJIMB-ATVHPVEESA-N,HKHSLKHQAVJIMB,N#C/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(N)=O,geom_drugs,True,batch1,-4.199192523956299,0.2418142110109329,4.0683794021606445,5.2260613441467285,2.055215835571289,1.009347677230835,0.9479408860206604,0.5682191252708435,0.52173912525177,0.0,2.302877426147461,0.0,0.0,2.50844669342041,0.0,0.0,0.6537575125694275,0.0,0.0,2.0,8.0,5.0,1.0,0.7211111187934875,0.1117820665240287,-4.199192523956299
HKIGNQYJMXLHTG-UHFFFAOYSA-N,HKIGNQYJMXLHTG,CCN(CC)CC(O)CN1c2ccccc2Sc2ccccc21,geom_drugs,True,batch1,-4.714329719543457,0.2559198141098022,5.446357727050781,5.974027156829834,1.1079949140548706,1.123526930809021,0.9929234385490416,0.9054843187332152,0.3478260934352875,1.0,1.8673018217086792,0.0,0.0383026488125324,4.16823673248291,0.0,0.0968377366662025,0.3786788880825043,0.0,0.0,7.0,22.0,1.0,2.0,0.0,0.1432182043790817,-4.714329719543457
HKJMSUBZFRZPAG-UHFFFAOYSA-N,HKJMSUBZFRZPAG,COc1ccccc1NC(=S)NNC(=O)c1c(Cl)c(C)nn1C,geom_drugs,True,batch1,-5.162137508392334,0.2420660257339477,1.5133918523788452,3.0443270206451416,2.4988863468170166,1.0536201000213623,1.0,0.86733478307724,0.695652186870575,1.0,2.0496206283569336,0.0,0.0,4.092864513397217,0.3137865364551544,0.0,0.5137801170349121,0.0,0.0,4.0,15.0,5.0,2.0,0.2405952364206314,0.1401180922985077,-5.162137508392334
HKJSYVBVYCDPED-UHFFFAOYSA-N,HKJSYVBVYCDPED,C=C(C)CSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N,geom_drugs,True,batch1,-4.647581577301025,0.2518144845962524,4.011009693145752,3.4729247093200684,2.479679107666016,1.0600143671035769,1.0,0.8454599976539612,0.52173912525177,0.0,2.3267300128936768,0.0,0.0,6.615066051483154,0.5472610592842102,0.0,0.269625186920166,0.0,0.0,6.0,16.0,2.0,1.0,0.2207500040531158,0.1342212855815887,-4.647581577301025
HKKCFMGETKOWLU-UHFFFAOYSA-N,HKKCFMGETKOWLU,CCCNC(=O)c1cc(-c2ccccc2)c(N2CCCCC2)s1,geom_drugs,True,batch1,-4.732138156890869,0.2504591643810272,3.33278489112854,4.090529441833496,1.75870680809021,1.1229246854782104,1.0,0.8714034557342529,0.52173912525177,0.0,2.2929389476776123,0.0,0.0,2.451465129852295,0.97495299577713,0.0,1.0,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.158075526356697,-4.732138156890869
HKKSAJPHFBHARF-UHFFFAOYSA-N,HKKSAJPHFBHARF,CN(C)C(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccco1,geom_drugs,True,batch1,-6.45160436630249,0.2649785876274109,0.6540076732635498,2.254563570022583,3.126725912094116,1.0335197448730469,1.0,0.9808375239372252,0.739130437374115,0.0,2.2728874683380127,0.0,0.0264620948582887,5.115904808044434,0.2650974690914154,0.1324934810400009,0.6388819813728333,0.0,0.0,5.0,17.0,6.0,3.0,0.408857136964798,0.1274662762880325,-6.45160436630249
HKNHRQXCQCDBFV-UHFFFAOYSA-N,HKNHRQXCQCDBFV,O=[N+]([O-])c1cccc(Cl)c1NCCNS(=O)(=O)c1ccccc1,geom_drugs,True,batch1,-4.743326187133789,0.2040946632623672,4.642359733581543,4.576627731323242,1.0475109815597534,1.0272974967956543,0.8825435638427734,0.7336087822914124,0.4347825944423675,2.0,1.9263516664505005,0.0,0.0,4.105352401733398,0.0,0.0,0.4488822519779205,0.0,0.0,5.0,12.0,2.0,1.0,0.196857139468193,0.4604434967041015,-4.743326187133789
HKTYRMXOTZAKLP-UHFFFAOYSA-N,HKTYRMXOTZAKLP,CC(C(=O)N1CCc2ccccc21)N1CCc2ccccc2C1,geom_drugs,True,batch1,-5.503027439117432,0.2782988548278808,2.922091007232666,3.304748773574829,1.3499031066894531,1.058666706085205,1.0,1.0,0.6521739363670349,0.0,2.146012544631958,0.0,0.0587416961789131,3.409677743911743,0.5596199631690979,0.0593908987939357,0.7501243948936462,0.0,0.0,5.0,22.0,3.0,2.0,0.0,0.2111435383558273,-5.503027439117432
HKVMKRPRUFOGSV-UHFFFAOYSA-N,HKVMKRPRUFOGSV,O=C(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1F,geom_drugs,True,batch1,-4.763272762298584,0.246988296508789,2.9492478370666504,4.164182186126709,3.021047830581665,0.988501787185669,1.0,0.8333140015602112,0.5652173757553101,1.0,1.9196394681930544,0.0,0.0,2.38596510887146,0.0,0.0,0.7963352203369141,0.0,0.0,6.0,15.0,4.0,1.0,0.2696666717529297,0.1765442788600921,-4.763272762298584
HKWVJICTELZHHH-UHFFFAOYSA-N,HKWVJICTELZHHH,Nn1cc(-c2ccccc2)nc1SCC(=O)NCC1CCCO1,geom_drugs,True,batch1,-5.49950647354126,0.2415021955966949,3.5307228565216064,3.145252227783203,1.1306297779083252,1.069161295890808,1.0,0.8454599976539612,0.52173912525177,1.0,2.020613670349121,0.0,0.0,5.553894996643066,0.589392364025116,0.0,0.2125702500343322,0.0,0.0,6.0,15.0,2.0,2.0,0.1231666654348373,0.1594462692737579,-5.49950647354126
HLEMSLLFVVFGAA-PGMHBOJBSA-N,HLEMSLLFVVFGAA,CC/C(=N/NC(=O)CNc1ccc(Cl)cc1C)c1ccccc1,geom_drugs,True,batch1,-5.192432880401611,0.24091337621212,3.989480972290039,4.645484924316406,3.381486892700196,1.0924444198608398,1.0,0.9589627385139464,0.52173912525177,1.0,1.9389848709106443,0.0,0.0,5.218855381011963,0.1987893432378769,0.0,0.6954951286315918,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1951398104429245,-5.192432880401611
HLIJKXVZJWEDPZ-UHFFFAOYSA-N,HLIJKXVZJWEDPZ,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NCc1ccco1,geom_drugs,True,batch1,-5.329676628112793,0.2509383261203766,3.8342843055725098,5.0491204261779785,2.72696590423584,1.091211438179016,1.0,0.8973469734191895,0.5652173757553101,0.0,2.3198187351226807,0.0,0.0,2.1056504249572754,0.0,0.0,0.7213206887245178,0.0,0.0,6.0,18.0,3.0,1.0,0.1215000003576278,0.1635414808988571,-5.329676628112793
HLNNKQLCUWHCKE-UHFFFAOYSA-N,HLNNKQLCUWHCKE,N#Cc1cc(C#N)c(N2CCN(c3ccccn3)CC2)nc1N,geom_drugs,True,batch1,-7.750518321990967,0.2536620199680328,0.4633470177650451,1.738398194313049,3.0693042278289795,0.9872974753379822,1.0,1.0,0.739130437374115,1.0,2.02544903755188,0.0,0.0145047334954142,5.675252437591553,0.0375719368457794,0.1342013031244278,1.0,0.0,0.0,4.0,22.0,5.0,2.0,0.5459523797035217,0.1044354811310768,-7.750518321990967
HLVDQXBEARPSIM-UHFFFAOYSA-N,HLVDQXBEARPSIM,O=C(NC1CCN(C(=S)NCCc2ccccc2)CC1)C1CC1,geom_drugs,True,batch1,-4.561652660369873,0.2503058016300201,3.859874963760376,3.9648945331573486,1.8298592567443848,1.1401290893554688,1.0,1.0,0.5652173757553101,0.0,2.246400117874145,0.0,0.0,1.6345661878585815,0.4164716601371765,0.0,1.0,0.0,0.0,6.0,24.0,3.0,3.0,0.0,0.1535456180572509,-4.561652660369873
HLXLIGDUBRVVMX-UHFFFAOYSA-N,HLXLIGDUBRVVMX,COc1ccc(C2(C(=O)NCCCN(C)C)CCOCC2)cc1,geom_drugs,True,batch1,-4.59703254699707,0.2672744691371918,3.8020503520965576,4.112606048583984,1.483593463897705,1.1444014310836792,1.0,1.0,0.5652173757553101,0.0,2.1526200771331787,0.0,0.0377745889127254,5.173315525054932,0.659565806388855,0.0999960228800773,1.0,0.0,0.0,10.0,21.0,2.0,4.0,0.0,0.1470929682254791,-4.59703254699707
HLXXEHKLKZVDGP-UHFFFAOYSA-N,HLXXEHKLKZVDGP,N/C(=N\OC(=O)CSc1ccccc1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,-5.599491596221924,0.2655862867832184,3.278597116470337,3.892568588256836,2.030372858047486,1.0031827688217163,1.0,0.8195165395736694,0.5652173757553101,1.0,1.961265087127685,0.0,0.0448637753725051,3.4845919609069824,0.3515759110450744,0.0457814410328865,1.0,1.0,0.2412293851375579,5.0,15.0,3.0,2.0,0.3415714204311371,0.4821285605430603,-5.599491596221924
HMFLGCDTHLGKHT-UHFFFAOYSA-N,HMFLGCDTHLGKHT,CC(=O)c1ccc(C(=O)N2CCCC(Nc3ccccc3)C2)s1,geom_drugs,True,batch1,-6.201239585876465,0.2513481378555298,1.2720693349838257,2.3421359062194824,3.00391173362732,1.0743225812911987,1.0,1.0,0.6521739363670349,0.0,2.2998485565185547,0.0,0.0,1.1119781732559204,0.7701727151870728,0.0,1.0,0.0,0.0,5.0,22.0,3.0,2.0,0.0,0.2743499875068664,-6.201239585876465
HMLJXVRNRSQQIV-UHFFFAOYSA-N,HMLJXVRNRSQQIV,COc1cc(S(=O)(=O)NCCN2CCOCC2)c(OC)cc1Cl,geom_drugs,True,batch1,-4.914609432220459,0.2507186233997345,0.2339871823787689,1.7642287015914917,3.282255172729492,1.103283166885376,1.0,1.0,0.782608687877655,0.0,2.34329891204834,0.0,0.0,1.3114334344863892,0.6567140817642212,0.0,1.0,0.0,0.0,8.0,24.0,5.0,2.0,0.2035714238882064,0.5373053550720215,-4.914609432220459
HMPOXIXECQTLTG-UHFFFAOYSA-N,HMPOXIXECQTLTG,[O-][N+]1=C2CCc3nonc3C2(O)C2CCCC21N1CCOCC1,geom_drugs,True,batch1,-5.379416465759277,0.2356898486614227,5.155364990234375,4.68602466583252,0.2564952075481415,1.0002293586730957,1.0,0.7757669687271118,0.47826087474823,2.0,1.859760880470276,0.0,0.0,4.859774589538574,0.4399464726448059,0.0,1.0,1.0,0.911175012588501,5.0,17.0,4.0,2.0,0.3140833377838135,0.2032743394374847,-5.379416465759277
HMQOTCJYIAVPTC-UHFFFAOYSA-N,HMQOTCJYIAVPTC,CN1CCN(CCNC(=O)Nc2ccccc2C(F)(F)F)CC1,geom_drugs,True,batch1,-4.578287601470947,0.2615268230438232,2.2011027336120605,1.7132337093353271,2.0232081413269043,1.039139747619629,1.0,1.0,0.6086956262588501,1.0,2.095565795898437,0.0,0.0417182967066764,2.1129262447357178,0.3512693643569946,0.0560571737587451,0.7329884767532349,1.0,0.5601334571838379,9.0,22.0,5.0,3.0,0.0,0.1322012841701507,-4.578287601470947
HMSKYEIOYLXYOF-UHFFFAOYSA-O,HMSKYEIOYLXYOF,CCOC(=O)C1CCC[NH+](CCC(=O)Nc2ccc(C)cc2)C1,geom_drugs,True,batch1,-4.93391752243042,0.2519271075725555,3.436091661453247,4.249397277832031,3.1782989501953125,1.1263082027435305,1.0,0.9711086750030518,0.52173912525177,0.0,2.175982713699341,0.0,0.0033395355567336,6.352441310882568,0.0,0.080113984644413,1.0,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1933078616857528,-4.93391752243042
HNAGBKWJPHSTGD-UHFFFAOYSA-N,HNAGBKWJPHSTGD,COCCN(C(=S)Nc1ccccc1C)C(C)c1cccnc1,geom_drugs,True,batch1,-4.900585174560547,0.2504567205905914,3.201336622238159,4.140710830688477,2.080320358276367,1.1231541633605957,1.0,0.9711086750030518,0.5652173757553101,0.0,2.109153985977173,0.0,0.0,3.3953545093536377,0.4635489284992218,0.0,1.0,0.0,0.0,11.0,19.0,2.0,3.0,0.0,0.1647520214319229,-4.900585174560547
HNCJRUJIGJQHFJ-UHFFFAOYSA-O,HNCJRUJIGJQHFJ,CCn1c(=O)c(C(=O)NCC[NH2+]CCO)c(O)c2ccccc21,geom_drugs,True,batch1,-4.360676288604736,0.2765403985977173,3.088441848754883,3.78779649734497,1.7874009609222412,1.0483441352844238,1.0,0.7976417541503906,0.6521739363670349,2.0,1.7941969633102417,0.0,0.0983198657631874,2.090662002563477,0.2176850289106369,0.1337381452322006,0.8730192184448242,1.0,0.9685373902320862,8.0,16.0,7.0,5.0,0.8028333187103271,0.1249841973185539,-4.360676288604736
HNDIVUKXJZVWGJ-UHFFFAOYSA-N,HNDIVUKXJZVWGJ,Cc1ccccc1NS(=O)(=O)c1cc2c(cc1C)N(C)CCO2,geom_drugs,True,batch1,-5.002908706665039,0.2518881261348724,4.053607940673828,5.007564067840576,1.6923643350601196,1.0580644607543943,1.0,0.8973469734191895,0.52173912525177,0.0,2.1369428634643555,0.0,0.0,5.369541645050049,0.4230154752731323,0.0,0.8598209023475647,0.0,0.0,7.0,18.0,2.0,2.0,0.0,0.1539300978183746,-5.002908706665039
HNDNCYREJLLMSH-UHFFFAOYSA-N,HNDNCYREJLLMSH,CC(=O)N1CCN(c2ccccc2NC(=O)c2ccco2)CC1,geom_drugs,True,batch1,-5.114590167999268,0.2304415851831436,4.59716272354126,5.132888317108154,1.9089066982269287,1.0233118534088137,0.906848669052124,0.7279486656188965,0.3913043439388275,0.0,2.325796604156494,0.0,0.0,7.592353343963623,0.1706297546625137,0.0,0.5555270910263062,0.0,0.0,2.0,17.0,3.0,1.0,0.0482500009238719,0.1667156368494033,-5.114590167999268
HNGIURSRGBTUKQ-UHFFFAOYSA-O,HNGIURSRGBTUKQ,CCCC[NH2+]CCOCCOc1ccccc1-c1ccccc1,geom_drugs,True,batch1,-4.585487842559815,0.2991465628147125,0.3886001110076904,1.7791393995285034,3.188549280166626,1.157017946243286,1.0,1.0,0.782608687877655,0.0,2.2196645736694336,0.0,0.1087643578648567,2.599639654159546,0.861625075340271,0.1190200373530387,1.0,0.0,0.0,14.0,31.0,3.0,3.0,0.0,0.5060878396034241,-4.585487842559815
HNGJMMBFDRTFFP-UHFFFAOYSA-N,HNGJMMBFDRTFFP,CN(C)CCCNC(=O)CC(c1ccc(F)cc1)c1ccco1,geom_drugs,True,batch1,-4.482077121734619,0.3107830584049225,2.936250686645508,4.032464981079102,2.420794725418091,1.092329740524292,1.0,1.0,0.5652173757553101,0.0,2.448737859725952,0.0,0.133038654923439,3.511780500411988,0.4122965633869171,0.136311337351799,0.2777114510536194,0.0,0.0,7.0,25.0,4.0,3.0,0.0,0.1635807156562805,-4.482077121734619
HNKSWGFFZAKWQN-UHFFFAOYSA-N,HNKSWGFFZAKWQN,CN(CC(=O)Nc1ccccc1[N+](=O)[O-])Cc1ccc(Br)cc1,geom_drugs,True,batch1,-4.5843000411987305,0.2364247292280197,3.825894355773926,4.855716228485107,1.766928791999817,1.0497491359710691,0.9367669820785522,0.6201061010360718,0.52173912525177,0.0,2.3230140209198,0.0,0.0,2.128872394561768,0.0,0.0,0.6237170100212097,0.0,0.0,5.0,10.0,5.0,0.0,0.2150000035762787,0.1501831263303756,-4.5843000411987305
HNMXRGSFHXPKGG-UHFFFAOYSA-O,HNMXRGSFHXPKGG,C=CCc1ccccc1OCC(C[NH+]1CCCCC1)OC(C)=O,geom_drugs,True,batch1,-4.731303215026856,0.2598885297775268,3.647608995437622,2.798695802688598,2.493788719177246,1.151139736175537,1.0,1.0,0.5652173757553101,1.0,1.7062374353408811,0.0,0.0436763912439346,4.702541351318359,0.5746378898620605,0.0768008157610893,0.3714551627635956,0.0,0.0,9.0,22.0,2.0,3.0,0.0,0.1717023998498916,-4.731303215026856
HNNHNRDDZWGPAT-UHFFFAOYSA-O,HNNHNRDDZWGPAT,C[NH+](CCC(=O)Nc1ccc2c(c1)OCO2)Cc1ccccc1,geom_drugs,True,batch1,-5.814835548400879,0.2501653134822845,5.043719291687012,6.367391109466553,2.304639339447021,1.0461935997009275,1.0,1.0,0.47826087474823,1.0,1.7845999002456665,0.0,0.017263401299715,5.4606709480285645,0.1239073127508163,0.1238900050520896,0.2724575102329254,0.0,0.0,4.0,23.0,1.0,0.0,0.0,0.1804164797067642,-5.814835548400879
HOAAKHGIIAYNNX-UHFFFAOYSA-N,HOAAKHGIIAYNNX,CCc1c(C)sc(NC(=S)N2CCN(CC)CC2)c1C(=O)OC,geom_drugs,True,batch1,-4.105693340301514,0.2424364686012268,4.827687740325928,4.694613933563232,1.1202855110168457,1.1628386974334717,1.0,0.8535974025726318,0.4347825944423675,1.0,2.021136999130249,0.0,0.0050248629413545,6.211774349212647,0.588916003704071,0.0485257469117641,0.3784677684307098,0.0,0.0,11.0,20.0,3.0,4.0,0.0,0.0773178040981292,-4.105693340301514
HOGVTUZUJGHKPL-HTVVRFAVSA-N,HOGVTUZUJGHKPL,CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23,geom_drugs,True,batch1,-6.075067043304443,0.2432707846164703,3.5006368160247803,2.933166980743408,2.1186914443969727,0.949390709400177,1.0,0.7716982960700989,0.5652173757553101,2.0,1.9158352613449097,0.0,0.0,1.5091403722763062,0.9457935690879822,0.0,0.3513942062854767,2.0,1.5279356241226196,8.0,15.0,5.0,6.0,0.6854166388511658,0.1756721138954162,-6.075067043304443
HOKDBMAJZXIPGC-MRXNPFEDSA-N,HOKDBMAJZXIPGC,c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CN2CCC1CC2,geom_drugs,True,batch1,-4.9801344871521,0.2995691299438476,3.961165428161621,4.235109329223633,1.474246621131897,1.0745519399642944,1.0,1.0,0.52173912525177,1.0,2.098588466644287,0.0,0.1293944269418716,2.397992849349976,0.7753964066505432,0.1519678682088852,1.0,0.0,0.0,8.0,25.0,2.0,2.0,0.0,0.1304657012224197,-4.9801344871521
HOKDBMAJZXIPGC-UHFFFAOYSA-N,HOKDBMAJZXIPGC,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,geom_drugs,True,batch1,-4.9801344871521,0.2995739877223968,3.961165428161621,4.235109329223633,1.474246621131897,1.0743799209594729,1.0,1.0,0.52173912525177,1.0,2.098588466644287,0.0,0.1293944269418716,2.397992849349976,0.7753964066505432,0.1519678682088852,1.0,0.0,0.0,8.0,25.0,2.0,2.0,0.0,0.1304657012224197,-4.9801344871521
HOOIVWBGWRECEL-UHFFFAOYSA-N,HOOIVWBGWRECEL,Cc1cc(OCC(=O)NCCCN2CCOCC2)cc(C)c1Cl,geom_drugs,True,batch1,-4.303617000579834,0.2907038033008575,1.217784404754639,2.127944231033325,3.178453207015991,1.1399283409118652,1.0,0.9970521926879884,0.6086956262588501,1.0,1.9083739519119265,0.0,0.1119922772049903,2.479727506637573,0.9605203866958618,0.1275014877319336,1.0,1.0,0.9976856112480164,14.0,20.0,4.0,3.0,0.0,0.1038130074739456,-4.303617000579834
HORGEIAHACNFBG-UHFFFAOYSA-N,HORGEIAHACNFBG,NCC(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21,geom_drugs,True,batch1,-4.813769817352295,0.297796219587326,3.4511494636535645,2.8126540184021,2.457725763320923,1.0045591592788696,1.0,0.6719930768013,0.5652173757553101,1.0,2.011753559112549,0.0,0.1167340576648712,3.670572280883789,0.4050260484218597,0.1233786270022392,1.0,0.0,0.0,3.0,12.0,6.0,2.0,0.5575000047683716,0.1145258843898773,-4.813769817352295
HOSXTTDNAFCQFA-UHFFFAOYSA-N,HOSXTTDNAFCQFA,O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccccc1,geom_drugs,True,batch1,-5.025486946105957,0.2422329783439636,3.2338154315948486,2.992863178253174,1.036848783493042,1.0497491359710691,1.0,0.9711086750030518,0.6086956262588501,1.0,2.033767938613892,0.0,0.0,3.488363742828369,0.0,0.0,0.7927467823028564,0.0,0.0,9.0,19.0,4.0,1.0,0.1363999992609024,0.1640252470970153,-5.025486946105957
HOUDRYSMHLHWLB-UHFFFAOYSA-O,HOUDRYSMHLHWLB,O=C(CNC1CCCC1)Nc1ccc([NH+]2CCCCCC2)cc1,geom_drugs,True,batch1,-6.107451915740967,0.2612711787223816,1.2778743505477903,2.553378105163574,2.610551118850708,1.1499642133712769,1.0,1.0,0.6521739363670349,1.0,1.9446568489074707,0.0,0.0467337593436241,5.2651214599609375,0.5351147055625916,0.1357273757457733,1.0,0.0,0.0,9.0,22.0,3.0,3.0,0.0,0.1948308795690536,-6.107451915740967
HOUTXBFYHCPSEI-ONEGZZNKSA-N,HOUTXBFYHCPSEI,C/C=C/Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch1,-4.162485599517822,0.1973437070846557,5.296491622924805,5.060011863708496,0.1939675360918045,1.0607599020004272,0.8153408765792847,0.6979365348815918,0.3913043439388275,1.0,1.7255760431289673,0.0,0.003825475461781,6.309001922607422,0.3228847682476043,0.0428692884743213,0.6773018836975098,0.0,0.0,4.0,14.0,2.0,2.0,0.0758095234632492,0.1576344817876815,-4.162485599517822
HOYFFJLUYUZTDO-UHFFFAOYSA-N,HOYFFJLUYUZTDO,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C,geom_drugs,True,batch1,-5.089593410491943,0.2307491451501846,1.476601481437683,2.9193038940429688,2.6624948978424072,1.1014193296432495,1.0,0.8454599976539612,0.6521739363670349,2.0,1.7188479900360107,0.0,0.0,1.436242938041687,0.6404381990432739,0.0,1.0,1.0,0.7841487526893616,9.0,15.0,5.0,3.0,0.5995237827301025,0.2252873927354812,-5.089593410491943
HOYXHJRCHSHBBP-BQYQJAHWSA-N,HOYXHJRCHSHBBP,O=C(/C=C/c1ccco1)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,-5.268951416015625,0.2904576361179352,1.6419727802276611,3.2208046913146973,3.028686046600342,1.043010711669922,1.0,1.0,0.6086956262588501,0.0,2.273548126220703,0.0,0.0842339470982551,1.6975173950195312,0.9233434200286864,0.1481109112501144,1.0,1.0,0.3940538763999939,9.0,20.0,3.0,3.0,0.0,0.1387886255979538,-5.268951416015625
HOYZFWFOKHDXRS-UHFFFAOYSA-N,HOYZFWFOKHDXRS,Cc1cccc(N/C(=N\S(=O)(=O)c2ccccc2)C(F)(F)F)c1,geom_drugs,True,batch1,-3.831507205963135,0.2572152316570282,4.822716236114502,5.781955242156982,1.8413935899734497,0.9808745384216307,0.9835699796676636,0.8961308598518372,0.47826087474823,0.0,2.3506479263305664,0.0,0.007468965370208,4.6522321701049805,0.5354838371276855,0.0126543501392006,0.4619671404361725,0.0,0.0,5.0,17.0,1.0,0.0,0.0,0.3200394809246063,-3.831507205963135
HOZQMLJHNCMSRC-OAHLLOKOSA-N,HOZQMLJHNCMSRC,N[C@H](CSCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch1,-5.2419514656066895,0.3023622334003448,2.6090054512023926,3.988178253173828,2.4304754734039307,1.0499497652053833,1.0,0.8195165395736694,0.6521739363670349,1.0,2.003912687301636,0.0,0.1336404532194137,3.914191722869873,0.6589741110801697,0.151816189289093,1.0,0.0,0.0,6.0,15.0,6.0,2.0,0.637666642665863,0.0829890668392181,-5.2419514656066895
HPGIERMBOVEBRN-UHFFFAOYSA-N,HPGIERMBOVEBRN,Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1,geom_drugs,True,batch1,-4.012401103973389,0.2314600497484207,4.370773792266846,4.553282737731934,1.0747445821762085,1.0615627765655518,0.9588088393211364,0.6979365348815918,0.47826087474823,1.0,1.937411904335022,0.0,0.0,4.294442176818848,0.2979770004749298,0.0,0.9255797863006592,0.0,0.0,4.0,14.0,3.0,0.0,0.0,0.3808531165122986,-4.012401103973389
HPGUVJXGSOQLHH-UHFFFAOYSA-N,HPGUVJXGSOQLHH,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1,geom_drugs,True,batch1,-3.519115686416626,0.2149868756532669,5.369608402252197,4.609004974365234,0.7367857694625854,1.0506666898727417,0.8495286703109741,0.8495286703109741,0.3478260934352875,0.0,2.1732547283172607,0.0,0.0009163485956378,7.172680377960205,0.6796134114265442,0.047379482537508,0.3459973037242889,0.0,0.0,5.0,18.0,0.0,2.0,0.0,0.1552529484033584,-3.519115686416626
HPHDDBBUBPLLKJ-UHFFFAOYSA-N,HPHDDBBUBPLLKJ,O=C(CN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch1,-5.764991283416748,0.24274742603302,2.616107940673828,3.447628974914551,2.2288568019866943,1.0392544269561768,1.0,1.0,0.695652186870575,1.0,1.865201473236084,0.0,0.0,4.8739519119262695,0.4760729670524597,0.0,0.5167274475097656,0.0,0.0,3.0,20.0,3.0,2.0,0.0,0.1826931089162826,-5.764991283416748
HPIIISBXLCCSDI-UHFFFAOYSA-N,HPIIISBXLCCSDI,CCN(CC)C(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,geom_drugs,True,batch1,-5.72439432144165,0.2413669973611831,2.24680495262146,3.415226459503174,2.8474156856536865,1.0736631155014038,1.0,0.8932783007621765,0.6521739363670349,1.0,2.0560576915740967,0.0,0.0,3.492853879928589,0.0,0.0,0.3147319853305816,1.0,0.7103428840637207,8.0,15.0,4.0,2.0,0.3564444482326507,0.1722372323274612,-5.72439432144165
HPIYQYYPCDEZBX-UHFFFAOYSA-N,HPIYQYYPCDEZBX,S=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2,geom_drugs,True,batch1,-5.103383541107178,0.2486709803342819,3.998628616333008,4.781404972076416,2.262689113616944,0.9757992625236512,1.0,0.8454599976539612,0.5652173757553101,1.0,1.847448348999024,0.0,0.0,10.07211971282959,0.3901513814926147,0.0,0.699734628200531,0.0,0.0,3.0,16.0,3.0,3.0,0.008166667073965,0.2159317731857299,-5.103383541107178
HPJHVKZJZYPKEE-UHFFFAOYSA-N,HPJHVKZJZYPKEE,CC(C)NC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1,geom_drugs,True,batch1,-5.938451766967773,0.2523716688156128,1.3839002847671509,2.4815421104431152,3.252040386199951,1.1061218976974487,1.0,1.0,0.695652186870575,0.0,2.1986515522003174,0.0,0.0037719872780144,5.826807975769043,0.2043169140815735,0.0423419848084449,0.5680835843086243,0.0,0.0,3.0,23.0,3.0,1.0,0.0,0.1274712085723877,-5.938451766967773
HPKAPRNPJWJSDT-UHFFFAOYSA-N,HPKAPRNPJWJSDT,CC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2,geom_drugs,True,batch1,-5.464709281921387,0.2505765855312347,3.198196649551392,4.0669779777526855,1.9022672176361084,1.1130322217941284,1.0,1.0,0.6521739363670349,0.0,2.245102882385254,0.0,0.0,2.7145254611968994,0.0,0.0,0.5216447710990906,0.0,0.0,10.0,31.0,1.0,1.0,0.0,0.1579067111015319,-5.464709281921387
HPOSIHYTEDQDFU-UHFFFAOYSA-N,HPOSIHYTEDQDFU,Cc1c(C(=O)NN2CCOCC2)oc2c1ccc1ccccc12,geom_drugs,True,batch1,-5.73251485824585,0.2460801601409912,4.317313194274902,4.994344234466553,2.898016929626465,0.9998279809951782,1.0,0.9670400023460388,0.52173912525177,1.0,1.853137493133545,0.0,0.0007767950301058,6.881396293640137,0.1231327205896377,0.046004444360733,0.4749741852283478,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1848187446594238,-5.73251485824585
HPVORJRMLDDRNO-UHFFFAOYSA-N,HPVORJRMLDDRNO,COCCN(C(=S)Nc1cccc(C)c1)C(C)c1cccnc1,geom_drugs,True,batch1,-4.49233865737915,0.2404234707355499,4.4831743240356445,5.05690860748291,1.166724443435669,1.126394271850586,1.0,0.7716982960700989,0.47826087474823,1.0,2.049325466156006,0.0,0.0,4.719387054443359,0.2057668417692184,0.0,1.0,0.0,0.0,8.0,15.0,2.0,1.0,0.0,0.3908089399337768,-4.49233865737915
HQBVSFRSEQXJOM-KEBDBYFISA-N,HQBVSFRSEQXJOM,CCNC(=S)N/N=C(\C)c1ccc2ccccc2c1OC(F)F,geom_drugs,True,batch1,-5.857846736907959,0.2453803271055221,2.380780935287476,2.928883075714112,1.6150683164596558,1.040745496749878,1.0,1.0,0.782608687877655,1.0,2.054413080215454,0.0,0.0060263555496931,3.8182125091552734,0.3004166483879089,0.0066305589862167,0.2052322179079055,1.0,0.3894219696521759,8.0,23.0,3.0,2.0,0.0,0.2577430009841919,-5.857846736907959
HQGXNVWYVJRNIR-UHFFFAOYSA-N,HQGXNVWYVJRNIR,CN(C)C(CNC(=O)c1cccc(C(F)(F)F)c1)c1ccco1,geom_drugs,True,batch1,-5.786236763000488,0.2582848370075226,0.63810133934021,1.8583629131317136,3.208531856536865,1.0106092691421509,1.0,1.0,0.782608687877655,0.0,2.121307373046875,0.0,0.0079235434532165,0.341867446899414,0.9851056337356568,0.0610729455947876,1.0,0.0,0.0,3.0,20.0,4.0,2.0,0.0,0.1565615683794021,-5.786236763000488
HQRJRPHHZTYANG-UHFFFAOYSA-N,HQRJRPHHZTYANG,COC(=O)C1=C(C)NC(=O)C1(Nc1ccc(Cl)cn1)C(F)(F)F,geom_drugs,True,batch1,-4.969682693481445,0.2606761455535888,3.577085018157959,2.871264934539795,2.346226453781128,0.9531469345092772,1.0,0.7554835677146912,0.5652173757553101,1.0,2.0183329582214355,0.0,0.0181360580027103,4.5039472579956055,0.6873475909233093,0.027742676436901,0.3439765870571136,1.0,0.9166189432144164,9.0,12.0,4.0,3.0,0.2257777750492096,0.1944057196378708,-4.969682693481445
HQSJEBBDAOEZLA-SFQUDFHCSA-O,HQSJEBBDAOEZLA,C[NH+]1CCN(C(=O)/C(=C/c2ccc(F)cc2)c2ccsc2)CC1,geom_drugs,True,batch1,-2.664458513259888,0.2517186403274536,5.930857181549072,4.8286638259887695,-0.2852101624011993,1.0745519399642944,0.8768834471702576,0.7279486656188965,0.3478260934352875,0.0,2.251962661743164,0.0,0.0692359134554863,3.393099069595337,0.0,0.1397686749696731,0.5374362468719482,0.0,0.0,6.0,16.0,2.0,2.0,0.0,0.1857831627130508,-2.664458513259888
HQTOYWBSZQFPMY-DJKKODMXSA-N,HQTOYWBSZQFPMY,COc1cccc(/C=N/NC(N)=S)c1OCc1ccccc1Cl,geom_drugs,True,batch1,-5.232222080230713,0.2387659251689911,4.19734001159668,4.271172046661377,0.796302080154419,1.06815767288208,0.988927960395813,0.93301922082901,0.47826087474823,1.0,1.766740322113037,0.0,0.0,6.67108964920044,0.1434022486209869,0.0,1.0,0.0,0.0,5.0,17.0,1.0,2.0,0.02956666611135,0.1695994138717651,-5.232222080230713
HQWFHGUUFZEMAZ-UHFFFAOYSA-N,HQWFHGUUFZEMAZ,CC(C)(C)C1=CC(=Nc2ccccc2N)C=C(C(C)(C)C)C1=O,geom_drugs,True,batch1,-5.75634765625,0.253202885389328,4.456546306610107,5.172698020935059,1.8731592893600464,1.133419394493103,0.9206330180168152,0.7198113203048706,0.4347825944423675,1.0,2.0819339752197266,0.0,0.0726349651813507,3.627615451812744,0.0,0.1520648896694183,0.757951021194458,0.0,0.0,4.0,13.0,2.0,1.0,0.0,0.1612725555896759,-5.75634765625
HQWLQMUECXIKCW-UHFFFAOYSA-N,HQWLQMUECXIKCW,CCOC(=O)N1CCN(C(=S)NC(=O)c2cncc(Br)c2)CC1,geom_drugs,True,batch1,-5.086470603942871,0.2598948776721954,4.269463062286377,5.55311393737793,2.6992626190185547,1.0834695100784302,1.0,0.8535974025726318,0.47826087474823,0.0,2.189518451690674,0.0,0.0195227805525064,2.4510421752929688,0.0,0.0449236184358596,0.4145825505256653,0.0,0.0,3.0,20.0,4.0,2.0,0.140666663646698,0.1604080647230148,-5.086470603942871
HRDQRVASYNPKCY-UHFFFAOYSA-O,HRDQRVASYNPKCY,CN1CC[NH+](CCC(=O)Nc2ccc(C3CCCC3)cc2)CC1,geom_drugs,True,batch1,-5.074592113494873,0.2751160860061645,0.8488590717315674,2.1318788528442383,3.313711404800415,1.1565017700195312,1.0,1.0,0.739130437374115,0.0,2.2125279903411865,0.0,0.0553575158119201,5.09877872467041,0.5217973589897156,0.1363401114940643,0.4249037206172943,0.0,0.0,9.0,24.0,4.0,2.0,0.0,0.1438608020544052,-5.074592113494873
HRJVCHJURJIQNY-UHFFFAOYSA-N,HRJVCHJURJIQNY,COc1cc(NC(=S)NCc2cccnc2)cc(OC)c1OC,geom_drugs,True,batch1,-5.245659351348877,0.251611590385437,3.296183586120605,4.418857574462891,2.226058006286621,1.0657777786254885,1.0,0.8454599976539612,0.5652173757553101,0.0,2.2040271759033203,0.0,0.0,7.2704033851623535,0.2003887891769409,0.0,0.3125968277454376,0.0,0.0,6.0,16.0,3.0,2.0,0.0386666655540466,0.2359303832054138,-5.245659351348877
HRLVCAPQPHWBPK-UHFFFAOYSA-N,HRLVCAPQPHWBPK,CCCN(CC1CC1)C(=O)CSc1nnc(-c2ccco2)n1N,geom_drugs,True,batch1,-5.264960289001465,0.2509093880653381,0.4889366924762726,1.425692796707153,3.3986852169036865,1.0926451683044434,1.0,0.9232904314994812,0.739130437374115,0.0,2.1985199451446533,0.0,0.0,2.2606680393218994,0.297913134098053,0.0,1.0,0.0,0.0,9.0,19.0,7.0,3.0,0.503000020980835,0.2002434581518173,-5.264960289001465
HRNNZVHTFLJHCY-UHFFFAOYSA-N,HRNNZVHTFLJHCY,COc1ccc(C(=O)CCNc2ccc3c(c2)OCCO3)cc1,geom_drugs,True,batch1,-5.388789653778076,0.2535233199596405,1.952288269996643,2.954672574996948,3.015195608139038,1.026322603225708,1.0,1.0,0.6086956262588501,0.0,2.291977643966675,0.0,0.0,2.756235837936402,0.0,0.0,0.6123734712600708,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.1557056307792663,-5.388789653778076
HRYZQNSLGHWWKM-UHFFFAOYSA-N,HRYZQNSLGHWWKM,O=C(CN1CCCc2ccccc21)NCCc1ccc(Cl)cc1,geom_drugs,True,batch1,-5.15241289138794,0.250974178314209,2.0680532455444336,3.145944595336914,2.093141794204712,1.0894910097122192,1.0,1.0,0.695652186870575,0.0,2.20756459236145,0.0,0.0,3.8823065757751465,0.0,0.0,0.6296411752700806,0.0,0.0,6.0,25.0,3.0,2.0,0.0,0.1564652919769287,-5.15241289138794
HSCKVOSHGDUQNV-UHFFFAOYSA-N,HSCKVOSHGDUQNV,COCCCN(C)C1CCN(C(=O)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch1,-5.6707072257995605,0.2668689787387848,1.6132633686065674,3.033926010131836,3.1298258304595947,1.1117132902145386,1.0,1.0,0.6521739363670349,0.0,2.153111457824707,0.0,0.0361662618815898,3.5481534004211426,0.0,0.0745579376816749,1.0,0.0,0.0,5.0,23.0,3.0,2.0,0.0,0.1960270851850509,-5.6707072257995605
HSHAGCNBNSUQTR-ICFOKQHNSA-N,HSHAGCNBNSUQTR,CCCCN(C)C/C(O)=C(\C#N)c1nc(-c2ccccc2)cs1,geom_drugs,True,batch1,-4.418067932128906,0.2601456940174103,3.648768663406372,2.611260175704956,2.118246078491211,1.1061792373657229,1.0,0.9192217588424684,0.52173912525177,0.0,2.115910768508911,0.0,0.0210495200008153,5.723933219909668,0.6492481827735901,0.1034861207008361,0.8267840147018433,0.0,0.0,11.0,16.0,1.0,1.0,0.0006249999860301,0.1335931867361068,-4.418067932128906
HSHJFFWYSKKKEB-UHFFFAOYSA-N,HSHJFFWYSKKKEB,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccccc2Cl)CC1,geom_drugs,True,batch1,-6.190672874450684,0.2408378422260284,3.75984525680542,3.374582052230835,0.9441303014755248,1.0963727235794067,1.0,1.0,0.6086956262588501,1.0,2.024919509887696,0.0,0.0,2.721086502075196,0.0,0.0,0.2685756981372833,0.0,0.0,7.0,25.0,4.0,4.0,0.0,0.1931314319372177,-6.190672874450684
HSHMPNIHIWMPQO-UHFFFAOYSA-N,HSHMPNIHIWMPQO,CN1C(=O)NC(NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C1=O,geom_drugs,True,batch1,-4.634613990783691,0.2176513820886612,4.571506977081299,5.49678897857666,1.6818430423736572,0.9358853101730348,0.8850470781326294,0.5463443398475647,0.4347825944423675,2.0,1.8423190116882324,0.0,0.0001967844873433,7.6499247550964355,0.0773117467761039,0.0277937594801187,0.4746634662151336,1.0,0.3708381354808807,3.0,10.0,3.0,1.0,0.3849999904632568,0.2833890914916992,-4.634613990783691
HSHRLQDBPVSVDH-UHFFFAOYSA-N,HSHRLQDBPVSVDH,COCCN(C(=S)Nc1cccc(Cl)c1C)C(C)c1ccco1,geom_drugs,True,batch1,-4.563671112060547,0.2503692805767059,3.77544379234314,4.245026588439941,1.3834295272827148,1.1322150230407717,1.0,0.93301922082901,0.5652173757553101,0.0,2.248189210891724,0.0,0.0,4.460376262664795,0.2588946521282196,0.0,0.6534824371337891,0.0,0.0,7.0,17.0,2.0,2.0,0.0,0.1588779091835022,-4.563671112060547
HSLSWLOVDVSQGB-UHFFFAOYSA-N,HSLSWLOVDVSQGB,COC(=O)c1cc(NCc2cccs2)ccc1N1CCOCC1,geom_drugs,True,batch1,-5.143845558166504,0.2606450915336609,3.0700995922088623,3.837563991546631,1.830422043800354,1.0688458681106567,1.0,1.0,0.5652173757553101,0.0,2.261670589447021,0.0,0.0202955212444067,5.041223049163818,0.4698487818241119,0.0473670028150081,0.8707466125488281,0.0,0.0,2.0,19.0,1.0,3.0,0.0,0.21223846077919,-5.143845558166504
HSUSOLRNWZWDNP-UHFFFAOYSA-N,HSUSOLRNWZWDNP,NS(=O)(=O)c1ccc(CCNC(=O)CN2CCCCCC2)cc1,geom_drugs,True,batch1,-6.506434917449951,0.2689123153686523,0.6597430109977722,2.177197933197021,2.787285804748535,1.1241003274917605,1.0,1.0,0.6086956262588501,2.0,1.9140137434005733,0.0,0.0854789540171623,3.2352724075317383,0.7249805927276611,0.0855055525898933,1.0,1.0,0.8474394083023071,11.0,20.0,3.0,2.0,0.2708333432674408,0.2125485986471176,-6.506434917449951
HTBMPLIISPZWDH-UHFFFAOYSA-N,HTBMPLIISPZWDH,CCN(CC)CCCNC(=O)c1cc(-c2ccc(O)cc2)on1,geom_drugs,True,batch1,-5.087182521820068,0.2731582224369049,0.9808611273765564,0.9751198887825012,2.75014328956604,1.0862221717834473,1.0,0.8195165395736694,0.6086956262588501,1.0,1.9318798780441284,0.0,0.0713610798120498,2.945702075958252,0.7717622518539429,0.0725241377949714,1.0,0.0,0.0,5.0,14.0,5.0,3.0,0.2583333253860473,0.1891477704048156,-5.087182521820068
HTCJXUVQHIRXAM-UHFFFAOYSA-N,HTCJXUVQHIRXAM,CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(F)cc12,geom_drugs,True,batch1,-5.797580242156982,0.2860339879989624,3.334528684616089,2.0495662689208984,1.69632887840271,1.0203297138214111,1.0,0.8661187291145325,0.6086956262588501,2.0,1.9163622856140137,0.0,0.1157558560371398,4.207653045654297,0.958895206451416,0.1492054909467697,1.0,1.0,0.9561532735824584,9.0,14.0,3.0,3.0,0.0,0.1392242908477783,-5.797580242156982
HTFFMOGMGQWPEO-CXUHLZMHSA-N,HTFFMOGMGQWPEO,C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccnc1,geom_drugs,True,batch1,-6.136076927185059,0.2381766438484192,1.07601797580719,1.063387393951416,3.0599112510681152,0.9792975187301636,1.0,0.8195165395736694,0.739130437374115,2.0,1.9748380184173584,0.0,0.0,2.297921895980835,0.0,0.0,0.3787407279014587,1.0,0.2720962166786194,8.0,14.0,7.0,0.0,1.0,0.5652824640274048,-6.136076927185059
HTJXMOGUGMSZOG-UHFFFAOYSA-O,HTJXMOGUGMSZOG,O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CC[NH+](CCO)CC1,geom_drugs,True,batch1,-6.217820644378662,0.2545917928218841,1.3924996852874756,1.4061541557312012,2.482013463973999,1.0707097053527832,1.0,1.0,0.739130437374115,1.0,1.7585922479629517,0.0,0.0291942004114389,1.96344530582428,0.0,0.0855742245912551,1.0,0.0,0.0,4.0,23.0,5.0,3.0,0.0969444438815116,0.1450371742248535,-6.217820644378662
HTLGCDPBBBTAMF-UHFFFAOYSA-N,HTLGCDPBBBTAMF,CCc1ccc(OCC(=O)O/N=C(\N)c2ccncc2)c(Br)c1,geom_drugs,True,batch1,-5.814230442047119,0.2488226741552353,0.9885175228118896,2.3139569759368896,3.317445516586304,1.0548816919326782,1.0,1.0,0.739130437374115,1.0,2.083313703536988,0.0,0.015130253508687,5.386871337890625,0.1541036963462829,0.1000275090336799,0.9978517293930054,0.0,0.0,5.0,19.0,5.0,2.0,0.3722222149372101,0.1434902548789978,-5.814230442047119
HTSPVMAXDHUKNN-WDZFZDKYSA-N,HTSPVMAXDHUKNN,Cc1no[n+]([O-])c1COc1ccc(/C=C2\NC(=S)NC2=O)cc1,geom_drugs,True,batch1,-5.462835311889648,0.2595131695270538,1.2605321407318115,1.6696398258209229,3.36301589012146,0.9702078700065612,1.0,0.9192217588424684,0.6521739363670349,0.0,2.3345351219177246,0.0,0.0,5.318060874938965,0.6899385452270508,0.0,0.265234112739563,0.0,0.0,3.0,17.0,5.0,3.0,0.4513541758060455,0.222269132733345,-5.462835311889648
HTVVCRYRDWVUSO-UHFFFAOYSA-N,HTVVCRYRDWVUSO,CCC(C)C(Nc1ccc(C(=O)OC)cc1[N+](=O)[O-])C(=O)OC,geom_drugs,True,batch1,-4.89100980758667,0.2601415514945984,0.620058536529541,1.432332992553711,3.262826681137085,1.0551111698150637,1.0,1.0,0.8695651888847351,0.0,2.1326165199279785,0.0,0.0180818308144807,1.2799062728881836,0.6768792867660522,0.0454493053257465,0.3560653030872345,0.0,0.0,13.0,28.0,6.0,3.0,0.5971249938011169,0.3122660517692566,-4.89100980758667
HUFVNBLPWYHYDS-UHFFFAOYSA-O,HUFVNBLPWYHYDS,N#CC1(c2ccccc2)CCC([NH2+]CCc2ccccc2)CC1,geom_drugs,True,batch1,-6.154254913330078,0.2957048416137695,1.2766470909118652,1.0947349071502686,3.095020294189453,1.116387128829956,1.0,1.0,0.739130437374115,1.0,1.9923577308654783,0.0,0.1226018667221069,2.5346486568450928,0.9143111705780028,0.1369499266147613,0.1944452226161956,1.0,0.7617572546005249,10.0,28.0,2.0,1.0,0.0,0.1337716877460479,-6.154254913330078
HULRWKHGIRQADX-UHFFFAOYSA-N,HULRWKHGIRQADX,CCOC(=O)c1c(NC(=O)CNCCOC)sc2c1CCCC2,geom_drugs,True,batch1,-2.948050737380981,0.2848464250564575,3.4859402179718018,4.1780924797058105,1.6686594486236572,1.115326166152954,1.0,0.7498234510421753,0.5652173757553101,1.0,2.087630271911621,0.0,0.0984428375959396,3.31066632270813,0.4313158690929413,0.0987447053194046,1.0,0.0,0.0,7.0,16.0,5.0,4.0,0.2313888818025589,0.1109727323055267,-2.948050737380981
HUMPFJMEWYQLMM-UHFFFAOYSA-N,HUMPFJMEWYQLMM,O=C(CN1CCOCC1)Nc1ncc(Cc2ccccc2Cl)s1,geom_drugs,True,batch1,-6.073533535003662,0.2512827813625335,3.4309685230255127,2.790323734283448,2.9587721824646,1.0766738653182983,1.0,1.0,0.6086956262588501,0.0,2.104246139526367,0.0,0.0,5.081308841705322,0.5384110808372498,0.0,0.2295817136764526,0.0,0.0,2.0,18.0,2.0,1.0,0.0,0.336047887802124,-6.073533535003662
HUNJLBDDZDWCKK-UHFFFAOYSA-O,HUNJLBDDZDWCKK,COCCC[NH2+]CCC(CCC(C)C)c1ccc2c(c1)OCO2,geom_drugs,True,batch1,-3.2264132499694824,0.2882453501224518,5.562817573547363,6.670000076293945,2.4282288551330566,1.18798565864563,0.949126958847046,0.7798356413841248,0.3478260934352875,1.0,2.0702104568481445,0.0,0.1352699249982834,2.67197322845459,0.7009472846984863,0.1450350284576416,1.0,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1319785863161087,-3.2264132499694824
HUQQEZAXNGJWGK-UHFFFAOYSA-N,HUQQEZAXNGJWGK,CN(NC1OC(=O)c2ccccc21)c1ccc(Cl)cc1[N+](=O)[O-],geom_drugs,True,batch1,-5.977954387664795,0.2719603776931762,1.4575088024139404,2.876800060272217,2.716662168502808,0.9726164937019348,1.0,1.0,0.8260869383811951,0.0,2.3720920085906982,0.0,0.0284845624119043,4.653708934783936,0.4547505676746368,0.0483119897544384,0.6660077571868896,0.0,0.0,8.0,21.0,6.0,2.0,0.3529999852180481,0.1988655030727386,-5.977954387664795
HURVNUBCCDEKRW-ZRDIBKRKSA-N,HURVNUBCCDEKRW,CN1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)NC1=S,geom_drugs,True,batch1,-6.07858943939209,0.2523710131645202,1.7397212982177734,3.3166818618774414,2.4214608669281006,1.0467383861541748,1.0,0.8154478669166565,0.739130437374115,0.0,2.143650770187378,0.0,0.0,1.9112628698349,0.4764193594455719,0.0,0.7598055005073547,0.0,0.0,2.0,12.0,6.0,2.0,0.0965000018477439,0.1371582597494125,-6.07858943939209
HUXJUSATPUKZBH-UHFFFAOYSA-N,HUXJUSATPUKZBH,CCCCCCn1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O,geom_drugs,True,batch1,-4.806750774383545,0.2435367554426193,4.631748199462891,5.655282497406006,2.236175060272217,1.0261218547821045,1.0,0.927359104156494,0.47826087474823,1.0,1.810834288597107,0.0,0.0,8.015687942504883,0.0,0.0,0.3589444458484649,0.0,0.0,7.0,21.0,3.0,1.0,0.3925000131130218,0.1793492883443832,-4.806750774383545
HUYMAOSOJRPMOJ-UHFFFAOYSA-N,HUYMAOSOJRPMOJ,COC(=O)c1cccc(NCN2C(=O)c3ccccc3C2=O)c1,geom_drugs,True,batch1,-6.638217449188232,0.2602921724319458,1.9413070678710933,3.536992073059082,2.3353419303894043,0.9668816924095154,1.0,1.0,0.695652186870575,0.0,2.2986862659454346,0.0,0.0005474218050949,7.085738658905029,0.2147238254547119,0.0477200932800769,0.4350603818893432,0.0,0.0,6.0,19.0,4.0,0.0,0.174555554986,0.1224036589264869,-6.638217449188232
HVGSRGWSMSUNPM-UHFFFAOYSA-O,HVGSRGWSMSUNPM,CCOC(=O)c1c(C)n(C)c2ccc(O)c(C[NH+](CC)CC)c12,geom_drugs,True,batch1,-3.663480758666992,0.2193473875522613,4.795124530792236,5.496493339538574,2.0044949054718018,1.124645113945007,0.9709548354148864,0.7976417541503906,0.47826087474823,3.0,1.9830363988876345,0.0,0.0137056550011038,5.153266906738281,0.0,0.071148470044136,0.8208550214767456,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.3761230409145355,-3.663480758666992
HVILEAXBTQXEHU-UHFFFAOYSA-N,HVILEAXBTQXEHU,Cc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2Cl)c1,geom_drugs,True,batch1,-5.043243885040283,0.2426341921091079,1.1703230142593384,1.0216306447982788,2.7170660495758057,1.0414049625396729,1.0,0.8154478669166565,0.695652186870575,1.0,1.9274331331253047,0.0,0.0,2.980187177658081,0.7072973847389221,0.0,0.6326802372932434,1.0,0.9953959584236144,3.0,13.0,5.0,3.0,0.1704999953508377,0.218297004699707,-5.043243885040283
HVLMWCBEAXEKAD-UHFFFAOYSA-O,HVLMWCBEAXEKAD,C[NH+]1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch1,-4.5808515548706055,0.2131030410528183,4.2052435874938965,4.834950923919678,1.7891993522644043,1.0967168807983398,0.8754252195358276,0.8195165395736694,0.4347825944423675,1.0,1.8738517761230469,0.0,0.0075893993489444,5.802860736846924,0.2338317036628723,0.082567848265171,0.6221749782562256,0.0,0.0,4.0,15.0,1.0,2.0,0.0,0.1552509665489196,-4.5808515548706055
HVMDMOSGUIRAPN-UHFFFAOYSA-O,HVMDMOSGUIRAPN,Cc1cc(C)cc(N2C(N)=NC([NH3+])=NC2c2ccccc2F)c1,geom_drugs,True,batch1,-3.000071287155152,0.2269791364669799,4.300805568695068,4.735111713409424,1.40534245967865,1.01869535446167,0.9316530227661132,0.520400881767273,0.47826087474823,1.0,2.061593770980835,0.0,0.0,3.5733437538146973,0.3169434070587158,0.0,1.0,0.0,0.0,2.0,9.0,5.0,1.0,0.3603333234786987,0.1488092541694641,-3.000071287155152
HVNDCJATPGXNHS-UHFFFAOYSA-N,HVNDCJATPGXNHS,CCOC(=O)C(=NC(C)(C)C)NNc1cccc(C(F)(F)F)c1,geom_drugs,True,batch1,-6.297693729400635,0.2221831828355789,4.563300609588623,5.000745296478272,0.926289677619934,1.0507240295410156,0.921053409576416,0.7721186280250549,0.52173912525177,2.0,1.9108513593673704,0.0,0.0216222032904624,4.044268131256104,0.3368134796619415,0.025839852169156,0.6618123054504395,0.0,0.0,1.0,14.0,2.0,1.0,0.018133332952857,0.1604105830192566,-6.297693729400635
HVNQMALYISKPMZ-UHFFFAOYSA-N,HVNQMALYISKPMZ,O=c1cc(CO)oc(CN2CCN(c3ccccc3)CC2)c1O,geom_drugs,True,batch1,-6.736599922180176,0.2859275341033935,3.3474435806274414,2.551447868347168,0.9904639720916748,1.0350394248962402,1.0,1.0,0.6086956262588501,2.0,1.6898881196975708,0.0,0.1176570132374763,3.115862369537353,0.7679587006568909,0.1178654283285141,0.4269114732742309,0.0,0.0,9.0,26.0,2.0,5.0,0.0952777788043022,0.1610292792320251,-6.736599922180176
HVRINZSEISPUSB-UHFFFAOYSA-N,HVRINZSEISPUSB,COc1cccc(C(=O)C2CN(C)CC2c2ccc(Cl)cc2)c1,geom_drugs,True,batch1,-5.354275703430176,0.252866268157959,3.634729623794556,3.431925058364868,0.9284986853599548,1.0794265270233154,1.0,0.8973469734191895,0.47826087474823,0.0,2.282238721847534,0.0,0.0036808049771934,6.657850742340088,0.0,0.1462710201740265,0.6503459215164185,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1853594630956649,-5.354275703430176
HVVSKJJDJYOLMQ-XDHOZWIPSA-N,HVVSKJJDJYOLMQ,O=C(CN1CCCc2ccccc21)N/N=C/c1ccccc1O,geom_drugs,True,batch1,-5.086974620819092,0.226895660161972,3.953853130340576,4.787636756896973,3.3827035427093506,1.023598551750183,0.9327452182769777,0.6460495591163635,0.47826087474823,1.0,2.0246336460113525,0.0,0.0,2.1430842876434326,0.8274716138839722,0.0,0.542938768863678,0.0,0.0,1.0,12.0,4.0,1.0,0.0657333359122276,0.1371234506368637,-5.086974620819092
HVWWMTMXVBFEMB-UHFFFAOYSA-N,HVWWMTMXVBFEMB,CC1CCC(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1,geom_drugs,True,batch1,-6.609560966491699,0.2624154984951019,0.6914807558059692,2.046755075454712,3.26076340675354,1.155412197113037,1.0,1.0,0.695652186870575,0.0,2.291107654571533,0.0,0.0271215606480836,4.474442958831787,0.0,0.0814123824238777,0.2670638263225555,0.0,0.0,7.0,27.0,4.0,0.0,0.0,0.2430247664451599,-6.609560966491699
HVXOAYNYVSNXGU-UHFFFAOYSA-N,HVXOAYNYVSNXGU,Cc1ccc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c(C)c1,geom_drugs,True,batch1,-5.962557315826416,0.2888036668300628,3.0871524810791016,4.438643455505371,2.732561588287353,1.0409462451934814,1.0,1.0,0.6086956262588501,0.0,2.449636459350586,0.0,0.0803237482905387,2.3193156719207764,0.7705939412117004,0.0975111350417137,1.0,0.0,0.0,7.0,27.0,2.0,0.0,0.0139444442465901,0.1170547232031822,-5.962557315826416
HVYCYQYGTWVDRW-XMHGGMMESA-N,HVYCYQYGTWVDRW,CN1CCN(/C=N/c2c(C#N)cnn2Cc2ccccc2)CC1,geom_drugs,True,batch1,-4.289133071899414,0.2802282869815826,3.831956386566162,2.926187038421631,1.5348812341690063,1.051096796989441,1.0,0.927359104156494,0.52173912525177,0.0,2.323636293411255,0.0,0.0623439140617847,3.9740958213806152,0.0,0.1448384970426559,0.4006619751453399,0.0,0.0,6.0,21.0,4.0,2.0,0.0049999998882412,0.130742609500885,-4.289133071899414
HWDYHNAXMYYVSD-UHFFFAOYSA-N,HWDYHNAXMYYVSD,COc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2F)cc1,geom_drugs,True,batch1,-4.913500785827637,0.2601308524608612,0.644317626953125,1.6190402507781982,3.379167556762696,0.9680573344230652,1.0,1.0,0.695652186870575,0.0,2.288758993148804,0.0,0.000613511481788,6.227741718292236,0.2329370230436325,0.0121386665850877,0.6377740502357483,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.1487344056367874,-4.913500785827637
HWEQMWKYRAPIGW-UHFFFAOYSA-N,HWEQMWKYRAPIGW,CCOC(=O)C1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(C)c12,geom_drugs,True,batch1,-5.03522253036499,0.2508946061134338,3.5820820331573486,4.237287998199463,1.696777582168579,1.033949851989746,1.0,1.0,0.6521739363670349,1.0,1.8158258199691768,0.0,0.0174429174512624,1.2498266696929932,0.6996925473213196,0.0451381467282772,1.0,0.0,0.0,5.0,24.0,3.0,2.0,0.3858571350574493,0.1753180176019668,-5.03522253036499
HWMGCIBPEVSOIV-UHFFFAOYSA-N,HWMGCIBPEVSOIV,COc1ccc(C2SCCN2C(=S)Nc2cccc(Cl)c2)cc1,geom_drugs,True,batch1,-4.884048938751221,0.226734384894371,4.479822158813477,5.475872039794922,1.7945144176483154,1.1048028469085691,0.9441593289375304,0.7076653242111206,0.47826087474823,1.0,2.0653114318847656,0.0,0.0,4.203573226928711,0.4551028609275818,0.0,0.6902499794960022,0.0,0.0,5.0,12.0,2.0,2.0,0.0,0.2047847807407379,-4.884048938751221
HWZDSFBQXDTROS-UHFFFAOYSA-N,HWZDSFBQXDTROS,Cc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cc1,geom_drugs,True,batch1,-5.2948079109191895,0.3089591860771179,1.2938534021377563,2.5074658393859863,3.179234743118286,1.0790250301361084,1.0,1.0,0.695652186870575,0.0,2.229483366012573,0.0,0.1283086389303207,3.4681921005249023,0.5844996571540833,0.1306367218494415,1.0,0.0,0.0,4.0,24.0,4.0,1.0,0.0,0.1316224187612533,-5.2948079109191895
HWZFOAYPZTXCFY-UHFFFAOYSA-N,HWZFOAYPZTXCFY,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2C)cc1,geom_drugs,True,batch1,-5.861303329467773,0.2505594789981842,2.063230276107788,1.8863842487335205,2.7458670139312744,1.1143512725830078,1.0,1.0,0.6086956262588501,0.0,2.1926512718200684,0.0,0.0,4.159856796264648,0.7236713767051697,0.0,0.2707659602165222,0.0,0.0,9.0,26.0,2.0,1.0,0.0,0.2273889631032943,-5.861303329467773
HXADPMAIANZNBX-UHFFFAOYSA-O,HXADPMAIANZNBX,CC(C)CC[NH2+]C1c2ccccc2C(=O)N1Cc1ccccc1,geom_drugs,True,batch1,-5.724311351776123,0.2953935265541076,3.8624095916748047,4.266531467437744,1.1850900650024414,1.105433702468872,1.0,0.94516521692276,0.52173912525177,1.0,1.9042226076126096,0.0,0.1215749680995941,3.888369560241699,0.6049225926399231,0.1368649005889892,1.0,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1244392767548561,-5.724311351776123
HXAVGTZKXUGZOQ-ZRDIBKRKSA-N,HXAVGTZKXUGZOQ,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2cccc(C)c2)s1,geom_drugs,True,batch1,-4.746041297912598,0.2416600733995437,0.1203182265162468,1.656184196472168,3.405522108078003,1.064344048500061,1.0,0.6938678622245789,0.6086956262588501,1.0,1.82912015914917,0.0,0.0,2.063521146774292,0.4859946072101593,0.0,1.0,0.0,0.0,6.0,12.0,4.0,1.0,0.4965555667877197,0.1365603953599929,-4.746041297912598
HXBJIGYKYDLFGM-UHFFFAOYSA-N,HXBJIGYKYDLFGM,Cc1cc(O)c(C(C)C)cc1NC1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch1,-6.014615058898926,0.2426819801330566,3.775757312774658,4.63831901550293,2.2574288845062256,1.0404874086380005,1.0,1.0,0.52173912525177,1.0,1.9747906923294067,0.0,0.0,2.8129868507385254,0.0,0.0,1.0,1.0,0.4101054668426513,7.0,21.0,2.0,2.0,0.1250666677951812,0.1611922830343246,-6.014615058898926
HXCOAWZTLDYQBZ-UHFFFAOYSA-N,HXCOAWZTLDYQBZ,O=C(CCCCl)NC(=S)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,-4.998620986938477,0.2403791695833206,1.3234738111495972,2.7707667350769043,2.206451892852783,1.1310967206954956,1.0,1.0,0.6521739363670349,1.0,1.991867661476136,0.0,0.0,5.439235687255859,0.5122121572494507,0.0,0.5824280977249146,0.0,0.0,14.0,20.0,3.0,3.0,0.0,0.0932466387748718,-4.998620986938477
HXFVAQNZGDMZMX-UHFFFAOYSA-O,HXFVAQNZGDMZMX,COc1ccccc1CNCC(=O)Nc1ccc([NH+](C)C)cc1,geom_drugs,True,batch1,-5.332195281982422,0.2307297438383102,2.9615843296051025,4.168395042419434,2.4017889499664307,1.102594971656799,1.0,1.0,0.5652173757553101,2.0,1.9847272634506223,0.0,0.0,4.3318281173706055,0.2631244361400604,0.0,0.4099061489105224,0.0,0.0,3.0,22.0,3.0,2.0,0.0,0.1373061835765838,-5.332195281982422
HXIGEHGZVUBWJV-UHFFFAOYSA-N,HXIGEHGZVUBWJV,Fc1ccc(C(CCN2CCOCC2)c2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,-4.9284868240356445,0.2518436908721924,3.886433362960816,4.506977081298828,1.5391079187393188,1.090723991394043,0.9480178356170654,0.9480178356170654,0.4347825944423675,1.0,1.7188706398010254,0.0,0.0530908666551113,5.047038555145264,0.5298660397529602,0.1245731115341186,1.0,0.0,0.0,6.0,19.0,0.0,1.0,0.0,0.1423663944005966,-4.9284868240356445
HXLORCCUTIJZQD-UHFFFAOYSA-N,HXLORCCUTIJZQD,O=C(COc1ccc(Br)cc1)Nc1ccccc1N1CCCC1,geom_drugs,True,batch1,-4.397953033447266,0.2408675700426101,5.087092399597168,5.0472564697265625,1.1836024522781372,1.0773906707763672,0.998416543006897,0.7935730814933777,0.52173912525177,1.0,1.837210774421692,0.0,0.0,5.517391204833984,0.2015771716833114,0.0,0.7077236771583557,0.0,0.0,3.0,14.0,3.0,2.0,0.0,0.1993314623832702,-4.397953033447266
HXMLAJMYQIQMIU-UHFFFAOYSA-N,HXMLAJMYQIQMIU,CC1CCc2nn(CC(=O)NCCCN3CCCCC3)cc2C1,geom_drugs,True,batch1,-5.592468738555908,0.2482903897762298,1.0356895923614502,2.04136323928833,3.363412857055664,1.1517993211746216,1.0,1.0,0.695652186870575,1.0,1.8832335472106927,0.0,0.0179110877215862,5.4066548347473145,0.0,0.1210130602121353,1.0,0.0,0.0,11.0,25.0,4.0,2.0,0.0,0.1511991471052169,-5.592468738555908
HXNJTHLIHVKIGH-UHFFFAOYSA-N,HXNJTHLIHVKIGH,OC(COc1ccccc1)CN1CCN(c2ncccn2)CC1,geom_drugs,True,batch1,-6.36774492263794,0.2712071239948272,3.3144164085388184,3.195361614227295,0.975382924079895,1.059326171875,1.0,1.0,0.5652173757553101,1.0,1.666354775428772,0.0,0.0652598887681961,4.310924053192139,0.3160513341426849,0.0888469815254211,0.4930927157402038,1.0,0.5161060094833374,4.0,23.0,4.0,3.0,0.0191111117601394,0.1535544842481613,-6.36774492263794
HXOZJDHYGYGOOS-YBFXNURJSA-N,HXOZJDHYGYGOOS,O=C(CN1CCCCC1)N/N=C/c1cc2ccccc2nc1Cl,geom_drugs,True,batch1,-5.747809886932373,0.2866880893707275,0.9076183438301086,1.6613775491714478,3.1053473949432373,1.059985637664795,1.0,0.85518878698349,0.6521739363670349,1.0,2.078526258468628,0.0,0.099716730415821,3.450939416885376,0.6845776438713074,0.1012989580631256,1.0,0.0,0.0,4.0,14.0,5.0,1.0,0.0,0.1490482985973358,-5.747809886932373
HXOZLIJXXPAWIR-UHFFFAOYSA-N,HXOZLIJXXPAWIR,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NNC(=O)C1CC1,geom_drugs,True,batch1,-6.203568458557129,0.2306936681270599,3.888376712799072,4.454915046691895,3.2540926933288574,1.1048601865768433,1.0,0.8235852122306824,0.52173912525177,2.0,1.831752061843872,0.0,0.0,2.135110378265381,0.0,0.0,0.7037103176116943,0.0,0.0,6.0,17.0,3.0,1.0,0.2181428521871566,0.2582780420780182,-6.203568458557129
HXYFOSREIJQBIA-UHFFFAOYSA-N,HXYFOSREIJQBIA,Cc1ccc(-n2c(N)c(C(=O)N3CCOCC3)sc2=S)c(C)c1,geom_drugs,True,batch1,-5.570480823516846,0.2410706132650375,3.466788053512573,4.268678665161133,1.611052393913269,1.0851325988769531,1.0,0.7976417541503906,0.6086956262588501,1.0,1.79380464553833,0.0,0.0,2.5033164024353027,0.00361855677329,0.0,0.7342134118080139,0.0,0.0,7.0,16.0,5.0,3.0,0.008166667073965,0.1441024839878082,-5.570480823516846
HYAYHKSPYUKJLE-UHFFFAOYSA-N,HYAYHKSPYUKJLE,COCCNC(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1,geom_drugs,True,batch1,-3.9315381050109854,0.193466305732727,5.759334087371826,6.991033554077148,2.17458724975586,1.0961147546768188,0.8194095492362976,0.6501182317733765,0.3478260934352875,2.0,1.7848399877548218,0.0,0.0172695182263851,5.437287330627441,0.0,0.1207176148891449,0.0193241443485021,0.0,0.0,2.0,13.0,2.0,1.0,0.0,0.118817962706089,-3.9315381050109854
HYDLPTQRNVQCHT-UHFFFAOYSA-N,HYDLPTQRNVQCHT,COCCNC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,-5.954928398132324,0.2623191475868225,2.752685546875,3.02816390991211,1.59189772605896,1.097204327583313,1.0,1.0,0.6086956262588501,1.0,2.0182175636291504,0.0,0.0477701313793659,4.327428817749023,0.0,0.1312785893678665,1.0,0.0,0.0,7.0,24.0,3.0,5.0,0.0,0.1689889878034591,-5.954928398132324
HYFISBDAPBYJRF-VOMDNODZSA-N,HYFISBDAPBYJRF,COCCN(C/C=C/c1ccccc1)C/C=C/c1ccccc1,geom_drugs,True,batch1,-4.618284225463867,0.2836276888847351,4.304303169250488,4.210841178894043,1.6660455465316772,1.13617205619812,1.0,1.0,0.52173912525177,1.0,1.9571223258972168,0.0,0.0962033942341804,4.019824504852295,0.5714449882507324,0.1138057112693786,1.0,0.0,0.0,2.0,20.0,1.0,2.0,0.0,0.1771147847175598,-4.618284225463867
HYQJYTFEOKXBAZ-UHFFFAOYSA-N,HYQJYTFEOKXBAZ,Nc1nc(SCC(=O)O)[nH]c(=O)c1NC(=O)c1ccccc1F,geom_drugs,True,batch1,-5.751923561096191,0.2637991309165954,0.9064782857894896,1.5166832208633425,2.713167190551758,0.9468674063682556,1.0,0.8879935145378113,0.8260869383811951,0.0,2.1769518852233887,0.0,0.0,1.5756618976593018,0.640981912612915,0.0,0.6968920230865479,1.0,0.3669461011886596,3.0,13.0,6.0,2.0,0.9771249890327454,0.316440999507904,-5.751923561096191
HYTXLDGELUKQOT-SAPNQHFASA-N,HYTXLDGELUKQOT,C/C(=C\c1ccccc1)CN1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch1,-5.8479905128479,0.296460896730423,2.2920587062835693,3.14611554145813,2.6569929122924805,1.1232115030288696,1.0,1.0,0.6086956262588501,0.0,2.352095365524292,0.0,0.102232851088047,2.8067657947540283,0.6668028235435486,0.1062623858451843,1.0,0.0,0.0,6.0,27.0,2.0,2.0,0.0,0.1313466727733612,-5.8479905128479
HZBIAYLAOXVIES-UHFFFAOYSA-N,HZBIAYLAOXVIES,C=CCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,geom_drugs,True,batch1,-6.057289123535156,0.2406647652387619,2.24636459350586,3.2310495376586914,2.961030960083008,1.106752634048462,1.0,1.0,0.739130437374115,1.0,1.816493272781372,0.0,0.0,1.957275629043579,0.2581736147403717,0.0,0.7792597413063049,0.0,0.0,12.0,22.0,5.0,2.0,0.1481944471597671,0.5360416173934937,-6.057289123535156
HZHDVJUPUBGUJO-UHFFFAOYSA-N,HZHDVJUPUBGUJO,CN(C)c1cc(NC(=O)CN2CCOCC2)c2ccccc2n1,geom_drugs,True,batch1,-4.6879048347473145,0.2420363575220108,4.232241630554199,4.656978130340576,1.653817057609558,1.0543369054794312,1.0,0.8017104268074036,0.47826087474823,1.0,1.9039983749389648,0.0,0.0,3.758183002471924,0.0,0.0,0.3329661786556244,0.0,0.0,11.0,18.0,4.0,3.0,0.0,0.0855230540037155,-4.6879048347473145
HZIQITCKUOMBQU-UHFFFAOYSA-N,HZIQITCKUOMBQU,O=NN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1,geom_drugs,True,batch1,-4.812863349914551,0.2804604470729828,3.584240674972534,2.783040761947632,1.0075058937072754,1.060444474220276,1.0,0.8754721879959106,0.5652173757553101,0.0,2.130847692489624,0.0,0.0636930093169212,5.218254566192627,0.4225967824459076,0.1763397604227066,0.3844783306121826,0.0,0.0,6.0,19.0,4.0,1.0,0.2181666642427444,0.1853175163269043,-4.812863349914551
HZQGDMOHFCQYDX-UHFFFAOYSA-N,HZQGDMOHFCQYDX,O=C(Nc1ccccc1N1CCOCC1)c1cc(F)cc(F)c1,geom_drugs,True,batch1,-5.786671161651611,0.2074155807495117,4.543117523193359,5.390688896179199,1.7296863794326782,0.9828243851661682,0.8388521671295166,0.6955043077468872,0.47826087474823,1.0,2.006014108657837,0.0,0.0,4.256162643432617,0.3717002868652344,0.0,0.8101837635040283,0.0,0.0,3.0,11.0,2.0,1.0,0.0,0.13749960064888,-5.786671161651611
HZRHOYAKDFTYQO-UHFFFAOYSA-O,HZRHOYAKDFTYQO,O=C(NCC[NH+]1CCCCC1)c1c(O)c2ccccc2[nH]c1=O,geom_drugs,True,batch1,-5.685116291046143,0.2831049859523773,0.4457986950874328,1.9246294498443604,3.255079746246338,1.0357849597930908,1.0,1.0,0.782608687877655,0.0,2.166345357894897,0.0,0.0670351460576057,4.782784461975098,0.4973362386226654,0.1254012733697891,1.0,1.0,0.4641585052013397,2.0,18.0,6.0,4.0,0.4438333213329315,0.2285206615924835,-5.685116291046143
HZSQCVIQVSEACA-UHFFFAOYSA-N,HZSQCVIQVSEACA,CN(C)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(F)c1,geom_drugs,True,batch1,-5.961191654205322,0.2559381425380707,3.805513620376587,4.615263938903809,1.6700652837753296,0.9978207945823668,1.0,1.0,0.5652173757553101,0.0,2.1832425594329834,0.0,0.0,5.05857515335083,0.3547733128070831,0.0,1.0,0.0,0.0,7.0,20.0,2.0,3.0,0.0189999993890523,0.1451030522584915,-5.961191654205322
HZYPLSBPUQVTDH-PGMHBOJBSA-N,HZYPLSBPUQVTDH,C/C(=N/N1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1,geom_drugs,True,batch1,-5.056597709655762,0.2772518396377563,4.11793851852417,4.419792652130127,1.7085065841674805,1.1255053281784058,1.0,1.0,0.52173912525177,0.0,2.1963162422180176,0.0,0.0595988146960735,3.789897918701172,0.0,0.1300316303968429,0.3960229456424713,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.1617939621210098,-5.056597709655762
IAADVXKWFITRSN-UHFFFAOYSA-N,IAADVXKWFITRSN,O=C(Cc1ccccc1)NC(=S)Nc1ccc(OC(F)F)cc1,geom_drugs,True,batch1,-4.035532474517822,0.2470265477895736,3.5868587493896484,4.723443984985352,2.9120609760284424,1.0079712867736816,1.0,0.8211530447006226,0.5652173757553101,1.0,1.9193037748336792,0.0,0.0046118008904159,2.5200986862182617,0.432165652513504,0.0051767881959676,0.7811618447303772,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.2569986581802368,-4.035532474517822
IACRWHYPRLNGFK-UHFFFAOYSA-O,IACRWHYPRLNGFK,Cc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccc(N(C)C)cc1,geom_drugs,True,batch1,-6.496188640594482,0.2528969943523407,1.1320083141326904,2.2684803009033203,3.412062644958496,1.0365304946899414,1.0,1.0,0.695652186870575,0.0,2.3315608501434326,0.0,0.0,3.392833709716797,0.3847343027591705,0.0,0.7553545832633972,0.0,0.0,5.0,21.0,4.0,1.0,0.1843809485435485,0.1679482161998748,-6.496188640594482
IAERJVIDIQYXIU-UHFFFAOYSA-N,IAERJVIDIQYXIU,COc1ccc(CCNCC(O)COc2cccc(Br)c2)cc1,geom_drugs,True,batch1,-5.501197814941406,0.2535620331764221,4.423379898071289,5.115492343902588,2.1857004165649414,1.1283727884292605,1.0,0.949233889579773,0.47826087474823,1.0,1.6950286626815796,0.0,0.0292394421994686,5.060391902923584,0.0,0.1389244645833969,0.0642069056630134,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.1674837321043014,-5.501197814941406
IAMZEODAJJIGDP-UHFFFAOYSA-O,IAMZEODAJJIGDP,C=CCn1c(=O)c(C(=O)NCC[NH2+]CC)c(O)c2ccccc21,geom_drugs,True,batch1,-3.123974800109864,0.0786390826106071,7.45263671875,8.459892272949219,2.216594219207764,1.0618780851364136,0.3906234502792358,0.2772408723831177,0.1304347813129425,3.0,1.7991929054260254,0.0,0.0205260217189788,5.357068061828613,0.0,0.1313776969909668,1.0,0.0,0.0,1.0,7.0,1.0,0.0,0.0776111111044883,0.0979929566383361,-3.123974800109864
IANPMQZRAIYIMH-UHFFFAOYSA-N,IANPMQZRAIYIMH,CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(N)cc1,geom_drugs,True,batch1,-6.080120086669922,0.2511712908744812,1.2884728908538818,2.627385377883911,2.6316606998443604,1.0809462070465088,1.0,1.0,0.6521739363670349,0.0,2.172952175140381,0.0,0.0,5.890537738800049,0.2839524149894714,0.0,0.8238201141357422,0.0,0.0,9.0,20.0,3.0,2.0,0.1420000046491623,0.1491973549127578,-6.080120086669922
IARJWTXQXAZPBT-UHFFFAOYSA-N,IARJWTXQXAZPBT,COc1ccc(/C(N)=N/OC(=O)CC2CCCCC2)cc1OC,geom_drugs,True,batch1,-3.1342155933380127,0.262715071439743,2.0720064640045166,3.3477585315704346,2.764141321182251,1.0926164388656616,1.0,1.0,0.695652186870575,0.0,2.3048300743103027,0.0,0.0262336116284132,1.8143166303634644,0.422790914773941,0.0423967242240905,0.9512344002723694,0.0,0.0,8.0,25.0,4.0,2.0,0.2571111023426056,0.3668031394481659,-3.1342155933380127
IASQNKIHLMNYGN-UHFFFAOYSA-N,IASQNKIHLMNYGN,Cc1ccc(Nc2nc(N)nc(CN3CCCCCC3)n2)cc1,geom_drugs,True,batch1,-5.683893203735352,0.2415811121463775,3.85297966003418,4.713258266448975,2.730571985244751,1.0784229040145874,1.0,0.8454599976539612,0.52173912525177,1.0,1.7720783948898315,0.0,0.0007668370963074,7.338866710662842,0.0,0.111076645553112,0.2968018651008606,0.0,0.0,6.0,16.0,3.0,2.0,0.166333332657814,0.1252697259187698,-5.683893203735352
IAVGEZGBRJUAAM-UHFFFAOYSA-O,IAVGEZGBRJUAAM,CCOC(=O)c1ccc(S(=O)(=O)NCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch1,-4.673079967498779,0.2583664655685425,3.7816126346588135,4.244830131530762,1.854218602180481,1.0909820795059204,1.0,0.9232904314994812,0.52173912525177,0.0,2.144022226333618,0.0,0.0164964813739061,1.146310567855835,0.7555094361305237,0.0473495461046695,1.0,0.0,0.0,5.0,19.0,2.0,1.0,0.1244761869311332,0.2602089643478393,-4.673079967498779
IAXUNJPHLRDYSD-UHFFFAOYSA-N,IAXUNJPHLRDYSD,CCCN1CCC(CCOc2ccccc2)(C(=O)OCC)CC1,geom_drugs,True,batch1,-5.047554969787598,0.2357661575078964,3.2760584354400635,4.356189727783203,2.1029767990112305,1.1579067707061768,1.0,1.0,0.5652173757553101,2.0,1.977521896362305,0.0,0.0123732667416334,5.3676438331604,0.2507291138172149,0.0801063552498817,0.5494840145111084,0.0,0.0,8.0,24.0,1.0,2.0,0.0,0.1188196763396263,-5.047554969787598
IAYIPDPMVNXZJJ-UHFFFAOYSA-N,IAYIPDPMVNXZJJ,CC1CCN(c2ccccc2NC(=O)c2ccc(F)cc2)CC1,geom_drugs,True,batch1,-4.939530372619629,0.2022500336170196,4.509984970092773,4.978329658508301,1.243011713027954,1.0497491359710691,0.8400682806968689,0.6967204213142395,0.4347825944423675,1.0,1.9240837097167969,0.0,0.0,4.5907301902771,0.2114939242601394,0.0,0.7155985832214355,0.0,0.0,7.0,13.0,2.0,0.0,0.0,0.1268543303012848,-4.939530372619629
IAYJSMKPFXGSCP-UHFFFAOYSA-N,IAYJSMKPFXGSCP,CCN1CCCC1CNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,geom_drugs,True,batch1,-4.427889823913574,0.2454708665609359,4.812197685241699,5.645662307739258,3.3938584327697754,1.0644874572753906,1.0,0.8795408606529236,0.3913043439388275,1.0,1.9035489559173584,0.0,0.0084793260321021,5.454468250274658,0.0,0.0604269243776798,0.3645852506160736,0.0,0.0,10.0,21.0,2.0,1.0,0.0,0.1637580543756485,-4.427889823913574
IBGBQSUIRPCAOX-UHFFFAOYSA-N,IBGBQSUIRPCAOX,CCOC(=O)c1sc2cc([N+](=O)[O-])cc(SCC(C)C)c2c1N,geom_drugs,True,batch1,-4.506484031677246,0.2243007570505142,4.74200439453125,5.561511516571045,1.7762625217437744,1.0799139738082886,0.9328653216362,0.6460495591163635,0.47826087474823,2.0,1.7689094543457031,0.0,0.0219711549580097,2.6729252338409424,0.0,0.0471026636660099,0.8318318724632263,0.0,0.0,5.0,12.0,3.0,2.0,0.2955000102519989,0.170431986451149,-4.506484031677246
IBGGKOLAUJMDKJ-UHFFFAOYSA-N,IBGGKOLAUJMDKJ,CSc1ccc(CN(C)C(C)C(=O)NCC2CCCCC2)cc1,geom_drugs,True,batch1,-5.251194953918457,0.2400566935539245,4.130880832672119,4.884420394897461,2.335058212280273,1.2062795162200928,1.0,1.0,0.5652173757553101,1.0,2.010005712509156,0.0,0.0,6.281030654907227,0.213311105966568,0.0,0.162098228931427,0.0,0.0,7.0,23.0,1.0,1.0,0.0,0.0999055430293083,-5.251194953918457
IBIIGHMTVUQPOA-UHFFFAOYSA-N,IBIIGHMTVUQPOA,CCc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-6.085134506225586,0.2408189624547958,3.1638379096984863,2.9165844917297363,2.609433889389038,1.0974050760269165,1.0,1.0,0.6086956262588501,1.0,1.9593522548675537,0.0,0.0,3.6264045238494873,0.5770547389984131,0.0,0.4592617452144623,0.0,0.0,11.0,22.0,3.0,3.0,0.0,0.1210492327809333,-6.085134506225586
IBPRMHMWTMPCPV-UHFFFAOYSA-N,IBPRMHMWTMPCPV,O=C(Cn1nnc2ccccc21)NNC(=S)NC1CCCCC1,geom_drugs,True,batch1,-6.503023147583008,0.2417828291654586,3.2795212268829346,4.084987640380859,2.5913450717926025,1.060874581336975,1.0,0.7457547783851624,0.5652173757553101,1.0,2.005215644836426,0.0,0.0,3.954916477203369,0.0,0.0,0.5741353631019592,0.0,0.0,1.0,14.0,5.0,1.0,0.2841666638851166,0.2543776035308838,-6.503023147583008
IBQJWZNNSYUOII-UHFFFAOYSA-N,IBQJWZNNSYUOII,N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCCC2,geom_drugs,True,batch1,-4.4271650314331055,0.252488225698471,3.899595022201538,5.117979526519775,2.820969581604004,1.0443010330200195,1.0,0.94516521692276,0.5652173757553101,0.0,2.432253122329712,0.0,0.0,7.581890106201172,0.0,0.0,0.1406609266996383,0.0,0.0,7.0,18.0,2.0,1.0,0.0410000011324882,0.3856799900531769,-4.4271650314331055
IBRLIXTUZIWJFZ-UHFFFAOYSA-N,IBRLIXTUZIWJFZ,COc1ccccc1NC1=NC(c2ccc(Cl)cc2)N=C(N)N1,geom_drugs,True,batch1,-3.468888759613037,0.2310700565576553,4.128829956054688,4.725311279296875,1.3697707653045654,1.0174336433410645,0.9822487831115724,0.8073705434799194,0.47826087474823,2.0,2.0504724979400635,0.0,0.0029900772497057,6.027924537658691,0.0,0.0441562943160533,0.4499675631523132,0.0,0.0,4.0,14.0,2.0,0.0,0.1334999948740005,0.119967296719551,-3.468888759613037
IBRLPLZKOFPXPC-UHFFFAOYSA-N,IBRLPLZKOFPXPC,COc1ccc2nc(/N=C(\N)NC(=O)C(C)(C)C)nc(C)c2c1,geom_drugs,True,batch1,-4.852426052093506,0.2523879408836365,4.321041107177734,5.054947853088379,2.776002883911133,1.0501505136489868,1.0,0.94516521692276,0.5652173757553101,0.0,2.1159889698028564,0.0,0.0003840441640932,7.2311506271362305,0.1548420190811157,0.0446428246796131,0.6131175756454468,0.0,0.0,6.0,18.0,3.0,1.0,0.3034999966621399,0.2108632773160934,-4.852426052093506
IBTXEYYJLWRZOL-SDXDJHTJSA-N,IBTXEYYJLWRZOL,N#C/C(C(N)=O)=C1/SC=C(c2ccccc2)N1c1ccccc1,geom_drugs,True,batch1,-3.0829007625579834,0.2043075412511825,4.740246772766113,5.363255977630615,1.3956984281539917,1.005362033843994,0.7964687943458557,0.4425704479217529,0.47826087474823,0.0,2.4629106521606445,0.0,0.0,3.499753713607788,0.0,0.0,0.5175557732582092,0.0,0.0,1.0,6.0,4.0,2.0,0.168666660785675,0.274853378534317,-3.0829007625579834
IBTZCYCFZIWKJV-UHFFFAOYSA-O,IBTZCYCFZIWKJV,CCOc1ccc(S(=O)(=O)N[NH+]2Cc3ccccc3C2=N)cc1,geom_drugs,True,batch1,-5.761218547821045,0.3224929273128509,0.3706819117069244,1.841987371444702,3.4137003421783447,1.0362436771392822,1.0,0.8932783007621765,0.695652186870575,0.0,2.303150415420532,0.0,0.154621735215187,3.932311534881592,0.3158611357212066,0.1768057644367218,1.0,0.0,0.0,3.0,16.0,5.0,2.0,0.329027771949768,0.1304806172847747,-5.761218547821045
IBUQYQIFGUTBPN-UHFFFAOYSA-N,IBUQYQIFGUTBPN,CC(=O)c1cc(CN2CCN(CCC(C)C)C(CCO)C2)cs1,geom_drugs,True,batch1,-5.558966636657715,0.2436678856611251,4.78995418548584,5.629323959350586,3.024714231491089,1.202895998954773,0.9547870755195618,0.7238799929618835,0.4347825944423675,1.0,1.869151711463928,0.0,0.0331311821937561,4.889342308044434,0.0,0.1352454870939254,0.689800500869751,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1035223677754402,-5.558966636657715
ICQLMOAFMAOMME-UHFFFAOYSA-N,ICQLMOAFMAOMME,CCC1CCCCN1CC(=O)c1c(C)[nH]c2ccc(OC)cc12,geom_drugs,True,batch1,-6.353426456451416,0.2759159803390503,0.5251172780990601,1.7693791389465332,3.3877949714660645,1.1123154163360596,1.0,1.0,0.782608687877655,0.0,2.1557812690734863,0.0,0.0562886632978916,1.3581727743148804,0.9805948138237,0.1314432322978973,1.0,1.0,0.7242466807365417,11.0,29.0,3.0,2.0,0.0,0.151062786579132,-6.353426456451416
ICROPTZNGCTTIQ-UHFFFAOYSA-N,ICROPTZNGCTTIQ,COc1cc(NC(=S)Nc2cccc(C)n2)cc(OC)c1OC,geom_drugs,True,batch1,-4.668027400970459,0.2308368533849716,4.497396945953369,4.926939010620117,1.7186410427093506,1.058924674987793,0.9959261417388916,0.6719930768013,0.47826087474823,2.0,1.818174958229065,0.0,0.0,8.346824645996094,0.240947350859642,0.0,0.3817088007926941,0.0,0.0,5.0,13.0,3.0,2.0,0.0386666655540466,0.232314795255661,-4.668027400970459
ICUZJJVUCWIOPK-UHFFFAOYSA-N,ICUZJJVUCWIOPK,CN1CCC(NC(=O)c2cccc(Oc3ccccc3)c2)CC1,geom_drugs,True,batch1,-5.232470512390137,0.3015421032905578,1.9864425659179688,1.5251753330230713,3.084604978561402,1.0672688484191897,1.0,1.0,0.6521739363670349,1.0,2.0455753803253174,0.0,0.1332879364490509,3.20186734199524,0.7391448616981506,0.1332880556583404,1.0,0.0,0.0,7.0,23.0,3.0,3.0,0.0,0.1497583836317062,-5.232470512390137
IDBVHKHAPKHXJD-UHFFFAOYSA-N,IDBVHKHAPKHXJD,CC1(C)CC2CC(C)(CN2C(=S)NC(=O)c2ccccc2Cl)C1,geom_drugs,True,batch1,-3.4754436016082764,0.234560415148735,5.564451694488525,3.862433910369873,-0.9729825258255004,1.138437271118164,0.9369677901268004,0.8754721879959106,0.3913043439388275,0.0,2.2131309509277344,0.0,0.0,5.53843879699707,0.7701054215431213,0.0,0.755488395690918,1.0,0.597373366355896,8.0,19.0,1.0,1.0,0.0,0.199289008975029,-3.4754436016082764
IDFQFWCLAOPALJ-XDHOZWIPSA-N,IDFQFWCLAOPALJ,COc1ccc2c(c1)CCC/C2=N\Nc1nc(C(=O)NN)cs1,geom_drugs,True,batch1,-6.175711154937744,0.2335502207279205,2.0659372806549072,3.068524122238159,1.937939167022705,1.025921106338501,1.0,1.0,0.6521739363670349,2.0,1.8044432401657104,0.0,0.0,5.619347095489502,0.5537388920783997,0.0,0.6479324102401733,2.0,1.528594136238098,13.0,20.0,4.0,1.0,0.3964761793613434,0.1828276216983795,-6.175711154937744
IDKAMGLOJAEZHX-UHFFFAOYSA-N,IDKAMGLOJAEZHX,O=S(=O)(c1ccccc1)N1CCN(C(=S)NC2CCCC2)CC1,geom_drugs,True,batch1,-6.285934925079346,0.2404548972845077,2.153615474700928,3.099832057952881,2.5679547786712646,1.1233261823654177,1.0,1.0,0.695652186870575,1.0,1.964529037475586,0.0,0.0,2.6200268268585205,0.0,0.0,0.8733540773391724,0.0,0.0,5.0,23.0,4.0,2.0,0.0,0.1716567873954773,-6.285934925079346
IDNOXGMSHPHHRF-UHFFFAOYSA-N,IDNOXGMSHPHHRF,NC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CCCC3,geom_drugs,True,batch1,-5.032890796661377,0.2703755497932434,5.173946380615234,5.388175010681152,0.7369605898857117,1.0623369216918943,1.0,0.9014156460762024,0.4347825944423675,0.0,2.2706873416900635,0.0,0.0414342954754829,4.824629783630371,0.2818250358104706,0.1603103727102279,1.0,0.0,0.0,4.0,20.0,2.0,0.0,0.1682666689157486,0.1243467181921005,-5.032890796661377
IDQGBIVWYOAXPE-UHFFFAOYSA-N,IDQGBIVWYOAXPE,COc1cc(NC(=S)Nc2ccc(Br)cc2Cl)c(OC)cc1Cl,geom_drugs,True,batch1,-4.788479328155518,0.2173999845981598,5.366911888122559,6.057972431182861,2.7617383003234863,1.1064373254776,0.9069218635559082,0.7336087822914124,0.47826087474823,1.0,1.7688158750534058,0.0,0.0,6.650396823883057,0.0,0.0,0.404225617647171,0.0,0.0,4.0,13.0,3.0,3.0,0.0,0.1939135789871215,-4.788479328155518
IDWIFXSQJHDWLN-UHFFFAOYSA-N,IDWIFXSQJHDWLN,Cc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(C)c1,geom_drugs,True,batch1,-6.003139495849609,0.2644681632518768,3.400161027908325,2.0740861892700195,2.1173274517059326,1.143311858177185,1.0,1.0,0.6086956262588501,1.0,2.010164499282837,0.0,0.0537442751228809,2.707343578338623,0.713419497013092,0.0571063160896301,0.6084926724433899,1.0,0.6359266042709351,13.0,26.0,2.0,2.0,0.0,0.1151959300041198,-6.003139495849609
IDXDMWAXWZTZQZ-UHFFFAOYSA-N,IDXDMWAXWZTZQZ,CCN1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1,geom_drugs,True,batch1,-5.590620040893555,0.2520012557506561,0.9094637036323548,1.235071897506714,2.799987554550171,1.0551971197128296,1.0,1.0,0.695652186870575,0.0,2.2297184467315674,0.0,0.0,5.3697381019592285,0.7624495625495911,0.0,0.5453901290893555,0.0,0.0,1.0,21.0,4.0,2.0,0.1804761886596679,0.1417431980371475,-5.590620040893555
IDYSKSGWTDOLFO-UHFFFAOYSA-O,IDYSKSGWTDOLFO,CC(=O)c1ccc(OCC(O)CN2CC[NH+](CCO)CC2)cc1,geom_drugs,True,batch1,-5.939385414123535,0.287171870470047,1.3294049501419067,1.7355892658233645,2.386492252349853,1.127025127410889,1.0,1.0,0.6086956262588501,1.0,1.7748777866363523,0.0,0.103899136185646,4.098295211791992,0.7106764912605286,0.1271228790283203,0.3350412845611572,0.0,0.0,6.0,23.0,3.0,4.0,0.1203333362936973,0.144247680902481,-5.939385414123535
IDYZIJYBMGIQMJ-UHFFFAOYSA-N,IDYZIJYBMGIQMJ,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,geom_drugs,True,batch1,-6.29630708694458,0.3243557810783386,3.425867319107056,4.50908088684082,2.0436460971832275,0.9870681166648864,1.0,0.9739612936973572,0.5652173757553101,0.0,2.19216537475586,0.0,0.1493169963359832,2.8758020401000977,0.3886309266090393,0.1532924622297287,0.9609962701797484,0.0,0.0,7.0,20.0,3.0,2.0,0.1961428523063659,0.1486181169748306,-6.29630708694458
IEKAIBOBLIUIAN-UHFFFAOYSA-O,IEKAIBOBLIUIAN,COc1cc(C2SCC(=O)N2CC[NH+]2CCCCC2)ccc1O,geom_drugs,True,batch1,-5.727842807769775,0.255186527967453,2.8704605102539062,1.934392333030701,1.2612957954406738,1.1210895776748655,1.0,1.0,0.6086956262588501,1.0,1.9917601346969604,0.0,0.0326830968260765,1.989824891090393,0.0,0.0942674726247787,1.0,0.0,0.0,14.0,29.0,3.0,3.0,0.0,0.212242767214775,-5.727842807769775
IELISHYYIJUUCX-UHFFFAOYSA-N,IELISHYYIJUUCX,O=C(CCN1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1,geom_drugs,True,batch1,-4.986698627471924,0.2964304983615875,3.504932880401612,3.5090854167938232,1.580376386642456,1.0937920808792114,1.0,1.0,0.52173912525177,0.0,2.329386949539185,0.0,0.1012082174420356,4.175340175628662,0.4358885288238525,0.1283809542655944,0.9458356499671936,0.0,0.0,4.0,22.0,2.0,2.0,0.0,0.1261108368635177,-4.986698627471924
IESHYRDTZCVLQB-UHFFFAOYSA-N,IESHYRDTZCVLQB,O=C(Nc1nnc(CCN2CCCCC2)s1)c1cccc(Cl)c1,geom_drugs,True,batch1,-4.148674964904785,0.3075403571128845,1.4264053106307983,2.830247402191162,2.162514925003052,1.0876272916793823,1.0,0.8235852122306824,0.6086956262588501,0.0,2.242832899093628,0.0,0.1256132125854492,2.73397445678711,0.429292619228363,0.1326219290494918,1.0,0.0,0.0,9.0,17.0,5.0,1.0,0.0,0.0743778869509697,-4.148674964904785
IESZLNMUODLFMA-UHFFFAOYSA-N,IESZLNMUODLFMA,CCC1(c2ccc(Cl)cc2)NC(=S)N(c2ccc(C)c(C)c2)N1,geom_drugs,True,batch1,-5.383205890655518,0.2305903136730194,4.587371826171875,4.687603950500488,0.6482576131820679,1.1119999885559082,1.0,0.9232904314994812,0.47826087474823,2.0,1.923514485359192,0.0,0.0,5.307374000549316,0.3305414021015167,0.0,0.4601404666900635,0.0,0.0,13.0,19.0,2.0,0.0,0.0,0.1858693212270736,-5.383205890655518
IEUWVTOJBAFQRH-UHFFFAOYSA-N,IEUWVTOJBAFQRH,O=C(NCCN1CCOCC1)c1cc(-c2ccccc2Cl)on1,geom_drugs,True,batch1,-5.235302925109863,0.2342489361763,3.1893606185913086,3.86857271194458,2.9027979373931885,1.0486594438552856,1.0,0.9548940062522888,0.5652173757553101,2.0,1.8883960247039795,0.0,0.0043707778677344,6.5691118240356445,0.0,0.1492789387702942,1.0,0.0,0.0,2.0,15.0,2.0,3.0,0.0422222204506397,0.4212616980075836,-5.235302925109863
IEXUGUYYLXFHNR-OPFCKLNOSA-O,IEXUGUYYLXFHNR,Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@@H]([NH3+])Cc1ccccc1,geom_drugs,True,batch1,-5.967268943786621,0.2663527429103851,2.477410316467285,3.356520414352417,2.115868330001831,1.0176057815551758,1.0,0.6201061010360718,0.6086956262588501,0.0,2.2319235801696777,0.0,0.0271192956715822,4.949234962463379,0.0,0.1165532767772674,0.714207649230957,0.0,0.0,9.0,10.0,7.0,1.0,1.0,0.0907098427414894,-5.967268943786621
IFBNDHARSZMOMG-MSVCLYSYSA-N,IFBNDHARSZMOMG,COc1ccc(C(=O)C(/C=N/O)=N/Nc2ccc(F)cc2)cc1,geom_drugs,True,batch1,-5.129662990570068,0.2616945803165436,4.129508018493652,5.347748279571533,2.8519866466522217,0.9818781614303588,1.0,0.94516521692276,0.52173912525177,1.0,1.861445426940918,0.0,0.0308159682899713,5.683154106140137,0.3987681269645691,0.1439615786075592,1.0,0.0,0.0,1.0,18.0,2.0,2.0,0.1293333321809768,0.2049826085567474,-5.129662990570068
IFCBGAQTKDYXAL-UHFFFAOYSA-N,IFCBGAQTKDYXAL,CN(C)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1,geom_drugs,True,batch1,-6.771410465240479,0.244290217757225,1.8171167373657229,3.0870683193206787,2.545252561569214,1.0157992839813232,1.0,1.0,0.739130437374115,1.0,1.7251472473144531,0.0,0.0,2.241863250732422,0.9075114130973816,0.0,0.5765166282653809,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.3726177811622619,-6.771410465240479
IFICMIQELDFYSV-OQLLNIDSSA-N,IFICMIQELDFYSV,COc1ccc(O)c(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)c1,geom_drugs,True,batch1,-5.720505237579346,0.2353346198797226,4.232762336730957,4.76845121383667,3.103687763214112,1.0421504974365234,0.9709548354148864,0.7716982960700989,0.47826087474823,1.0,2.025542497634888,0.0,0.0,4.300760269165039,0.3535226881504059,0.0,1.0,0.0,0.0,2.0,15.0,3.0,2.0,0.3018749952316284,0.1454590559005737,-5.720505237579346
IFJYEGJUQIBBQV-UHFFFAOYSA-N,IFJYEGJUQIBBQV,CCN(CCNC(=O)Nc1ccccc1Br)c1cccc(C)c1,geom_drugs,True,batch1,-5.236292839050293,0.2534363567829132,4.947329044342041,3.931804656982422,0.1273012012243271,1.1249032020568848,1.0,0.9232904314994812,0.4347825944423675,0.0,2.1592257022857666,0.0,0.0066619650460779,5.932403087615967,0.463641881942749,0.0430740751326084,0.7265319228172302,0.0,0.0,9.0,19.0,1.0,3.0,0.0,0.1877391785383224,-5.236292839050293
IFKWKETYQDCYLH-UHFFFAOYSA-N,IFKWKETYQDCYLH,CCN1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1,geom_drugs,True,batch1,-5.752153396606445,0.2754699885845184,0.8116204142570496,2.207185983657837,2.9110584259033203,1.0882867574691772,1.0,1.0,0.695652186870575,1.0,2.0596423149108887,0.0,0.0765999779105186,4.643814563751221,0.6880239248275757,0.1289915442466735,0.3883731663227081,0.0,0.0,10.0,22.0,4.0,3.0,0.0,0.143981322646141,-5.752153396606445
IGEKMNMKOQIPFA-UHFFFAOYSA-N,IGEKMNMKOQIPFA,COCCCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch1,-5.872878074645996,0.2402336597442627,1.94580626487732,2.792940855026245,3.362396001815796,1.1512258052825928,1.0,1.0,0.6086956262588501,1.0,1.987725615501404,0.0,0.0,5.7262067794799805,0.1648129373788833,0.0,0.3680954277515411,0.0,0.0,2.0,25.0,2.0,1.0,0.0,0.2124821841716766,-5.872878074645996
IGKCHCRBHSDDCQ-UHFFFAOYSA-O,IGKCHCRBHSDDCQ,Brc1ccc2[nH]c3nc(SCC[NH+]4CCOCC4)nnc3c2c1,geom_drugs,True,batch1,-5.1864776611328125,0.3163193464279175,0.4890067279338836,1.97549569606781,3.319319009780884,1.0640000104904177,1.0,0.6201061010360718,0.5652173757553101,0.0,2.1290903091430664,0.0,0.1436609625816345,3.100949048995972,0.5020114779472351,0.14401376247406,1.0,0.0,0.0,6.0,11.0,5.0,3.0,0.1129166632890701,0.4996369183063507,-5.1864776611328125
IGKQVXLNXZLGMT-UHFFFAOYSA-N,IGKQVXLNXZLGMT,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCCC1)c1ccco1,geom_drugs,True,batch1,-4.720370769500732,0.2304127216339111,4.83817195892334,4.333127975463867,0.2810253202915191,0.995641589164734,0.9369677901268004,0.8754721879959106,0.3913043439388275,1.0,1.9025245904922483,0.0,0.0,5.038771629333496,0.6337412595748901,0.0,0.6159560084342957,0.0,0.0,8.0,19.0,1.0,3.0,0.0681428536772728,0.3036796748638153,-4.720370769500732
IGQQRFAYMXUTLU-UHFFFAOYSA-N,IGQQRFAYMXUTLU,Cc1cccc(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1C,geom_drugs,True,batch1,-5.592223167419434,0.2579830884933471,2.268851518630981,3.5311543941497803,2.552081823348999,1.084702491760254,1.0,0.927359104156494,0.6521739363670349,0.0,2.252404928207397,0.0,0.0153388837352395,5.43612003326416,0.0556342229247093,0.1070821732282638,0.3954854011535644,0.0,0.0,3.0,21.0,6.0,1.0,0.0,0.1691152453422546,-5.592223167419434
IGWBIEDITXEORK-UHFFFAOYSA-N,IGWBIEDITXEORK,CCn1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O,geom_drugs,True,batch1,-6.884580612182617,0.2519799172878265,3.300887107849121,2.042886257171631,0.9460858702659608,1.000544786453247,1.0,0.949233889579773,0.5652173757553101,1.0,1.9283909797668457,0.0,0.0140487002208828,5.302526473999023,0.9392473697662354,0.0424227379262447,0.3392784297466278,1.0,0.999887228012085,11.0,20.0,4.0,3.0,0.2629166543483734,0.1566471010446548,-6.884580612182617
IGYPWWUYRYDFJK-UHFFFAOYSA-N,IGYPWWUYRYDFJK,CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSC(=S)N2CCCC2)c1,geom_drugs,True,batch1,-5.483747959136963,0.2504062056541443,2.59491229057312,3.676712036132813,2.1713149547576904,1.1281720399856567,1.0,0.9232904314994812,0.6086956262588501,0.0,2.173007011413574,0.0,0.0,3.7701141834259033,0.3157356977462768,0.0,1.0,0.0,0.0,9.0,19.0,3.0,2.0,0.0648000016808509,0.1660320460796356,-5.483747959136963
IGZKXHOSGMQYQG-UHFFFAOYSA-N,IGZKXHOSGMQYQG,Cc1nnc(NC(=O)CN2CCN(Cc3ccccc3)CC2)s1,geom_drugs,True,batch1,-3.447200298309326,0.2939358949661255,2.9655027389526367,3.716766595840454,1.5580154657363892,1.080172061920166,1.0,0.8454599976539612,0.695652186870575,0.0,2.318908452987671,0.0,0.0949890688061714,4.3166985511779785,0.4128952324390411,0.1297378242015838,0.8828427791595459,0.0,0.0,5.0,16.0,6.0,4.0,0.0226666666567325,0.1518155485391616,-3.447200298309326
IHDXGMBMRDSILJ-UHFFFAOYSA-N,IHDXGMBMRDSILJ,COc1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1F,geom_drugs,True,batch1,-6.7152099609375,0.2458841800689697,3.5487594604492188,3.4960241317749023,1.1345363855361938,0.998336911201477,1.0,1.0,0.6086956262588501,1.0,1.943660855293274,0.0,0.0,6.352252960205078,0.5438234210014343,0.0,0.6470460295677185,0.0,0.0,6.0,22.0,2.0,4.0,0.0319333337247371,0.1448837369680404,-6.7152099609375
IHHJHOMBZIWVOJ-UHFFFAOYSA-N,IHHJHOMBZIWVOJ,CCCCN1c2ccccc2N(CCCO)c2cc(C)nnc21,geom_drugs,True,batch1,-3.72390341758728,0.1617733538150787,4.938356876373291,5.520583629608154,1.4984283447265625,1.0873692035675049,0.6830130219459534,0.4985260963439941,0.3478260934352875,1.0,1.752620816230774,0.0,0.0,6.259966373443604,0.2873493731021881,0.0,1.0,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.211364597082138,-3.72390341758728
IHHJMQHXFLSFQO-UHFFFAOYSA-N,IHHJMQHXFLSFQO,N=c1c2c3c(sc2ncn1CCN1CCOCC1)CCCCC3,geom_drugs,True,batch1,-4.972395420074463,0.2408745884895324,4.4957146644592285,5.4461164474487305,1.7185386419296265,1.0944229364395142,1.0,0.8276538848876953,0.47826087474823,1.0,2.0698788166046143,0.0,0.0,4.499370574951172,0.5229750275611877,0.0,0.5695775747299194,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.1043821722269058,-4.972395420074463
IHHVLKYWSLFCER-UHFFFAOYSA-N,IHHVLKYWSLFCER,CCn1c(CN2CCN(c3cccc(C)c3C)CC2)n[nH]c1=S,geom_drugs,True,batch1,-6.346633434295654,0.2730959951877594,2.755167007446289,2.006237745285034,1.5790663957595823,1.131268858909607,1.0,1.0,0.6521739363670349,1.0,1.9528709650039675,0.0,0.0727074891328811,5.041479587554932,0.6149517297744751,0.1697295308113098,0.7640257477760315,0.0,0.0,15.0,30.0,2.0,1.0,0.0,0.2030533552169799,-6.346633434295654
IHQAGAOCJRUKFP-UHFFFAOYSA-N,IHQAGAOCJRUKFP,O=C(COc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1,geom_drugs,True,batch1,-5.952340126037598,0.2315504848957061,3.340583562850952,4.29138708114624,3.0287423133850098,1.0676416158676147,1.0,0.8454599976539612,0.6086956262588501,2.0,1.8321088552474976,0.0,0.0,5.036970615386963,0.3886387646198272,0.0,0.3592314124107361,0.0,0.0,6.0,16.0,4.0,1.0,0.0318666659295558,0.2538437843322754,-5.952340126037598
IHTGWHKQERQFGX-UHFFFAOYSA-N,IHTGWHKQERQFGX,CC(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,geom_drugs,True,batch1,-5.833161354064941,0.2382035553455352,2.9724810123443604,4.426234722137451,2.4411213397979736,1.1074695587158203,1.0,1.0,0.6086956262588501,2.0,1.917292118072509,0.0,0.0167765226215124,5.268933296203613,0.0,0.0978317260742187,0.3569051325321197,0.0,0.0,3.0,28.0,2.0,0.0,0.0,0.2100252956151962,-5.833161354064941
IIBGMLFTVJEWFU-UHFFFAOYSA-N,IIBGMLFTVJEWFU,COc1ccc(CSCCNC(=S)Nc2ccccc2)cc1Cl,geom_drugs,True,batch1,-4.800282001495361,0.2503035068511963,0.1604766696691513,1.7573245763778689,3.337491273880005,1.1404443979263306,1.0,1.0,0.739130437374115,0.0,2.438934803009033,0.0,0.0,1.9929026365280151,0.5792359709739685,0.0,1.0,0.0,0.0,6.0,23.0,2.0,3.0,0.0,0.1657509058713913,-4.800282001495361
IIJFBNOBHYARNW-JZJYNLBNSA-N,IIJFBNOBHYARNW,O=[N+]([O-])c1ccc(N/N=C2/CCCCC2c2ccccn2)cc1,geom_drugs,True,batch1,-4.811169147491455,0.2544308602809906,2.406182765960694,3.8128836154937744,2.4325385093688965,1.0140501260757446,1.0,0.8195165395736694,0.6086956262588501,0.0,2.3683109283447266,0.0,0.0,1.8846402168273928,0.6049510836601257,0.0,0.7853724360466003,0.0,0.0,1.0,15.0,5.0,0.0,0.2836111187934875,0.12227413803339,-4.811169147491455
IILBUJAVAXRVDV-UHFFFAOYSA-N,IILBUJAVAXRVDV,CCOC(=O)c1c(NC(=O)CNC2CCCCC2)sc(C)c1C,geom_drugs,True,batch1,-5.391452312469482,0.2539973855018616,3.8295578956604,4.315896034240723,1.888250946998596,1.1409032344818115,1.0,0.8454599976539612,0.6086956262588501,3.0,1.6365362405776978,0.0,0.07488264888525,4.186708450317383,0.4404003918170929,0.0955185666680336,1.0,0.0,0.0,10.0,15.0,4.0,3.0,0.0990666672587394,0.3299741744995117,-5.391452312469482
IIMWBFQWFOAHPG-UHFFFAOYSA-O,IIMWBFQWFOAHPG,CCOC(=O)c1c(C[NH+](CC)CC)n(C)c2cc(Br)c(O)cc12,geom_drugs,True,batch1,-3.975890874862671,0.2122695297002792,4.995581150054932,4.999346256256104,0.8705349564552307,1.134021520614624,0.840488612651825,0.6971408128738403,0.4347825944423675,0.0,2.196920871734619,0.0,0.0039856750518083,6.572013378143311,0.3641991317272186,0.0683967545628547,0.9607158899307252,0.0,0.0,4.0,11.0,2.0,3.0,0.0,0.1311039924621582,-3.975890874862671
IINKKXJCIUDGKP-UHFFFAOYSA-N,IINKKXJCIUDGKP,Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCSCC1)CC3,geom_drugs,True,batch1,-6.676120758056641,0.2409471720457077,1.5082833766937256,2.945016860961914,2.887132167816162,1.090781331062317,1.0,1.0,0.739130437374115,1.0,1.871466875076294,0.0,0.0,2.9825916290283203,0.0,0.0,0.8539118766784668,0.0,0.0,11.0,27.0,4.0,2.0,0.0,0.0753692686557769,-6.676120758056641
IIQCHFQALZADQE-UHFFFAOYSA-N,IIQCHFQALZADQE,COP(=O)(OC)C(Nc1cc(Cl)cc(Cl)c1)c1cccc(O)c1,geom_drugs,True,batch1,-5.570434093475342,0.2418747991323471,4.179853439331055,4.310887813568115,1.0421087741851809,1.0958852767944336,1.0,0.9686915278434752,0.52173912525177,1.0,1.6122127771377563,0.0,0.0022842432372272,6.265447616577148,0.3356142044067383,0.0239334423094987,0.4611638784408569,0.0,0.0,4.0,15.0,1.0,2.0,0.0259666666388511,0.1734786480665207,-5.570434093475342
IIQRMRGBGYYHJM-UHFFFAOYSA-N,IIQRMRGBGYYHJM,CC(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1,geom_drugs,True,batch1,-5.88737154006958,0.2418892234563827,2.221531629562378,3.331446886062622,3.373486042022705,1.0580358505249023,1.0,1.0,0.6521739363670349,1.0,1.885233879089356,0.0,0.0,6.528343677520752,0.1780302077531814,0.0,0.3529857695102691,0.0,0.0,6.0,21.0,4.0,2.0,0.0,0.2167394012212753,-5.88737154006958
IIRFTIZCQNCURL-UHFFFAOYSA-N,IIRFTIZCQNCURL,COc1ccc(CC(=O)O/N=C(\N)c2ccccn2)cc1OC,geom_drugs,True,batch1,-4.962240219116211,0.2575359940528869,0.5031012892723083,1.4138059616088867,3.0478107929229736,1.0161433219909668,1.0,0.9670400023460388,0.6521739363670349,1.0,2.049476146697998,0.0,0.0294955149292945,1.9135239124298096,0.3050675392150879,0.0446115769445896,0.7298716306686401,0.0,0.0,1.0,16.0,4.0,3.0,0.3431428670883178,0.4324167370796203,-4.962240219116211
IIRMCTVTKUCPIJ-FYJGNVAPSA-N,IIRMCTVTKUCPIJ,CC1(C)C2CC=C(/C=N/NC(=S)NCCc3ccccc3)C1C2,geom_drugs,True,batch1,-5.780436038970947,0.2402846366167068,3.680847644805908,4.960207939147949,2.26711368560791,1.1431111097335815,1.0,1.0,0.52173912525177,1.0,1.9831347465515137,0.0,0.0,5.497372627258301,0.1800389885902404,0.0,0.5799872279167175,0.0,0.0,7.0,24.0,2.0,0.0,0.0,0.1721599102020263,-5.780436038970947
IISRGBBUHRSECI-UHFFFAOYSA-N,IISRGBBUHRSECI,CCN(CC)CC1(O)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch1,-6.86367654800415,0.233488380908966,1.3973466157913208,1.7322609424591064,3.3845808506011963,1.159799337387085,1.0,1.0,0.739130437374115,4.0,1.813234567642212,0.0,0.0517762191593647,4.735037326812744,0.3098082244396209,0.09331826120615,0.6500450372695923,0.0,0.0,9.0,26.0,3.0,3.0,0.0,0.2359244525432586,-6.86367654800415
IJESDSHRKACZEW-UHFFFAOYSA-N,IJESDSHRKACZEW,O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCN1CCOCC1,geom_drugs,True,batch1,-5.871824741363525,0.2672972083091736,0.5820862054824829,2.099881172180176,3.223796844482422,1.006078839302063,1.0,1.0,0.739130437374115,0.0,2.1594018936157227,0.0,0.0270523279905319,2.581547498703003,0.0192536171525716,0.0595336109399795,0.1858964711427688,0.0,0.0,9.0,25.0,5.0,1.0,0.1061111092567443,0.2073706984519958,-5.871824741363525
IJIJQMINDXDPNE-UHFFFAOYSA-N,IJIJQMINDXDPNE,Cn1cccc1CC(=O)NNC(=S)NC(=O)c1ccc(F)cc1,geom_drugs,True,batch1,-5.165587902069092,0.2538997232913971,4.121892929077148,5.18450403213501,2.3639075756073,1.0209319591522217,1.0,0.7238799929618835,0.47826087474823,0.0,2.1065332889556885,0.0,0.0,3.400624513626098,0.4578508138656616,0.0,0.7317432761192322,0.0,0.0,5.0,15.0,4.0,3.0,0.1684444397687912,0.130115270614624,-5.165587902069092
IJMXRHPMLUDFRT-UHFFFAOYSA-N,IJMXRHPMLUDFRT,Cn1ncc(Cl)c1C(=O)Nc1ccc(CN2CCCCC2)cc1,geom_drugs,True,batch1,-5.450233936309815,0.2882821261882782,1.5588955879211426,2.908701658248902,2.302900075912476,1.07684588432312,1.0,1.0,0.6521739363670349,0.0,2.1309447288513184,0.0,0.0822311341762542,1.8143187761306765,0.8603969812393188,0.132895365357399,1.0,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.1225371658802032,-5.450233936309815
IJNMKCHEXHHJKS-UHFFFAOYSA-N,IJNMKCHEXHHJKS,O=C(Cn1cc2c(n1)CCCCC2)NCCCN1CCOCC1,geom_drugs,True,batch1,-5.258598804473877,0.2520921230316162,1.575311303138733,2.7428219318389893,3.1906380653381348,1.1248458623886108,1.0,1.0,0.6521739363670349,0.0,2.128436803817749,0.0,0.0036734750028699,6.585901260375977,0.0,0.1290715187788009,1.0,0.0,0.0,6.0,24.0,4.0,1.0,0.0,0.1265368163585662,-5.258598804473877
IJRDKVNCLDOROS-UHFFFAOYSA-O,IJRDKVNCLDOROS,COc1cc(OC)c(OC)cc1C[NH+](C)CCc1ccccn1,geom_drugs,True,batch1,-5.396028995513916,0.2681712210178375,3.194110631942749,4.507537364959717,2.250742197036743,1.1060072183609009,1.0,1.0,0.6521739363670349,0.0,2.287984609603882,0.0,0.0388782545924186,4.704292297363281,0.0,0.1369075626134872,0.2341545522212982,0.0,0.0,2.0,27.0,3.0,2.0,0.0,0.1903231292963028,-5.396028995513916
IJZRBFCFCKNZFJ-UHFFFAOYSA-N,IJZRBFCFCKNZFJ,O=C(CSc1ncccn1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.875614643096924,0.2552063763141632,2.8412468433380127,3.8133373260498047,1.7272160053253174,1.075698971748352,1.0,0.9970521926879884,0.695652186870575,0.0,2.149510383605957,0.0,0.0086596682667732,5.961071968078613,0.0963730663061142,0.1164780855178833,0.1459335088729858,0.0,0.0,5.0,20.0,5.0,1.0,0.0,0.2027498036623001,-5.875614643096924
IKAYBOKLLUBDHU-UHFFFAOYSA-N,IKAYBOKLLUBDHU,CCOC(=O)N1CCN(CC(=O)N2CCC(C(N)=O)CC2)CC1,geom_drugs,True,batch1,-6.281680107116699,0.2454287856817245,1.1600689888000488,2.536463022232056,3.0281615257263184,1.103942632675171,1.0,1.0,0.695652186870575,1.0,2.0118753910064697,0.0,0.010490451939404,5.513624668121338,0.0930833891034126,0.0799840688705444,0.9021499752998352,0.0,0.0,9.0,29.0,4.0,1.0,0.301499992609024,0.1245007961988449,-6.281680107116699
IKBCZFKRHVOLAG-UHFFFAOYSA-N,IKBCZFKRHVOLAG,CCN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1,geom_drugs,True,batch1,-5.738219738006592,0.2524437308311462,3.62400484085083,2.2160391807556152,0.8922030925750732,1.0796558856964111,1.0,0.9070757627487184,0.5652173757553101,0.0,2.16254997253418,0.0,0.002754932269454,7.147351741790772,0.9364750981330872,0.1354753226041793,0.4924426078796386,0.0,0.0,8.0,15.0,3.0,2.0,0.0,0.2790912389755249,-5.738219738006592
IKHHPSNYVXCEPX-UHFFFAOYSA-O,IKHHPSNYVXCEPX,CCc1ccc(OCCOCC(O)C[NH+](CCO)CCO)cc1,geom_drugs,True,batch1,-5.56865119934082,0.2258812636137008,0.2774409651756286,1.9039885997772217,3.2003519535064697,1.174164891242981,1.0,1.0,0.5652173757553101,3.0,1.6706453561782837,0.0,0.012776905670762,6.22458553314209,0.2642583549022674,0.1257969290018081,0.288687914609909,1.0,0.693648099899292,9.0,22.0,4.0,5.0,0.262111097574234,0.1784413158893585,-5.56865119934082
IKLTZJXXVYQTEG-UHFFFAOYSA-N,IKLTZJXXVYQTEG,CC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,geom_drugs,True,batch1,-5.30528736114502,0.2505507469177246,2.794081687927246,3.381460189819336,1.4631211757659912,1.1150394678115845,1.0,1.0,0.6086956262588501,0.0,2.30403470993042,0.0,0.0,1.7135910987854004,0.4148039817810058,0.0,1.0,0.0,0.0,12.0,23.0,3.0,1.0,0.2275000065565109,0.356991559267044,-5.30528736114502
IKMPPDJEJOSNGO-UHFFFAOYSA-N,IKMPPDJEJOSNGO,Nc1nccnc1C(=O)OCC(=O)NNC(=O)c1ccccc1,geom_drugs,True,batch1,-5.033498764038086,0.2614197432994842,2.72637152671814,3.6343703269958496,2.84674334526062,0.959999978542328,1.0,0.6201061010360718,0.6086956262588501,1.0,1.8705099821090696,0.0,0.0226506479084491,2.7814106941223145,0.0,0.0473297908902168,0.7441679239273071,0.0,0.0,3.0,11.0,7.0,2.0,0.9890740513801576,0.1291251182556152,-5.033498764038086
ILCAIPZVAGFZSX-UHFFFAOYSA-N,ILCAIPZVAGFZSX,CC(C)(C)C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(F)cc2)n1,geom_drugs,True,batch1,-5.066221237182617,0.2611960470676422,3.299402236938477,2.047931909561157,1.75028395652771,1.0139927864074707,1.0,0.8495286703109741,0.52173912525177,0.0,2.111870288848877,0.0,0.0150233646854758,1.7977477312088013,0.0840233415365219,0.0491232089698314,0.768312394618988,0.0,0.0,7.0,17.0,4.0,2.0,0.4217142760753631,0.1955982893705368,-5.066221237182617
ILGDJVNLXLNWSP-UHFFFAOYSA-N,ILGDJVNLXLNWSP,O=C(NC1CS(=O)(=O)CC1NCc1ccco1)c1ccccc1,geom_drugs,True,batch1,-5.251939296722412,0.2151936739683151,4.151406764984131,3.116365671157837,1.6473824977874756,1.036157727241516,0.8891026377677917,0.7457547783851624,0.4347825944423675,1.0,2.048342227935791,0.0,0.0,1.8081696033477783,0.7505362629890442,0.0,1.0,1.0,0.8899391889572144,7.0,14.0,2.0,2.0,0.1578333377838134,0.1934790015220642,-5.251939296722412
ILPSQGMOCWFPPY-LVZFUZTISA-N,ILPSQGMOCWFPPY,COc1ccc(NCC(=O)N/N=C2\CCc3ccccc32)cc1,geom_drugs,True,batch1,-5.2877349853515625,0.2432143241167068,3.373586416244507,3.253746509552002,1.3111178874969482,1.0311397314071655,1.0,0.94516521692276,0.52173912525177,1.0,2.0243773460388184,0.0,0.0,4.99420690536499,0.3070075213909149,0.0,0.4273543655872345,0.0,0.0,10.0,17.0,2.0,1.0,0.018133332952857,0.203597754240036,-5.2877349853515625
ILQJOZHUJMFHCU-UHFFFAOYSA-N,ILQJOZHUJMFHCU,Oc1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1,geom_drugs,True,batch1,-6.342227458953857,0.2410892993211746,2.6467151641845703,3.5747599601745605,3.0102155208587646,1.0843297243118286,1.0,1.0,0.6521739363670349,1.0,2.089586019515991,0.0,0.0,4.507030487060547,0.496553897857666,0.0,0.3870381712913513,0.0,0.0,4.0,23.0,3.0,3.0,0.0,0.152889609336853,-6.342227458953857
ILQSIKUHHWRPJW-UHFFFAOYSA-N,ILQSIKUHHWRPJW,CC(C)COP(=O)(OCC(C)C)C(O)c1ccc(N(C)C)cc1,geom_drugs,True,batch1,-5.450315952301025,0.2405488789081573,4.196459293365479,4.501430511474609,1.4530224800109863,1.2055914402008057,1.0,0.949233889579773,0.4347825944423675,1.0,1.7914655208587646,0.0,0.0010913896840065,6.472373008728027,0.2317244112491607,0.0317440629005432,0.8308956027030945,0.0,0.0,11.0,20.0,1.0,2.0,0.0,0.1721255034208297,-5.450315952301025
ILYGFMHTEAZYJC-UHFFFAOYSA-N,ILYGFMHTEAZYJC,CCN1CCSc2ccc(C(=O)NCc3ccccc3C)cc21,geom_drugs,True,batch1,-5.743685245513916,0.2507675290107727,2.833502531051636,3.2596027851104736,1.520432710647583,1.1003297567367554,1.0,1.0,0.6521739363670349,0.0,2.1834702491760254,0.0,0.0,3.5096230506896973,0.0,0.0,0.574146568775177,0.0,0.0,8.0,24.0,2.0,2.0,0.0,0.1387548297643661,-5.743685245513916
ILYRAUPNFIOSHV-UHFFFAOYSA-N,ILYRAUPNFIOSHV,Cc1cc2c(cc1C)NC1=C(N2)OC(c2cccc(O)c2)C1=O,geom_drugs,True,batch1,-7.303398609161377,0.2380353957414627,1.0388281345367432,2.69772744178772,2.6960575580596924,0.9803297519683838,1.0,1.0,0.782608687877655,2.0,1.8861591815948489,0.0,0.0,5.130329608917236,0.2732351124286651,0.0,0.0920510962605476,0.0,0.0,6.0,20.0,4.0,3.0,0.1412000060081482,0.1905905306339264,-7.303398609161377
IMDKLYJCEIONCX-OBGWFSINSA-N,IMDKLYJCEIONCX,O=C(O)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1,geom_drugs,True,batch1,-4.46398401260376,0.2235720604658126,3.3398139476776123,4.177928447723389,2.1124584674835205,0.9933476448059082,0.8685922026634216,0.5463443398475647,0.47826087474823,0.0,2.1148874759674072,0.0,0.0,1.1582335233688354,0.7478333115577698,0.0,1.0,0.0,0.0,3.0,10.0,5.0,2.0,0.5336904525756836,0.1562365442514419,-4.46398401260376
IMHFLTWWTZELJO-UHFFFAOYSA-N,IMHFLTWWTZELJO,CN(CC(=O)Nc1ccccc1)CC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch1,-5.446633815765381,0.2838356494903564,3.807322502136232,3.85843563079834,1.871492624282837,1.0265806913375854,1.0,0.8973469734191895,0.52173912525177,1.0,1.836497187614441,0.0,0.0896211564540863,4.172064304351807,0.3696694374084472,0.1135017946362495,1.0,0.0,0.0,5.0,18.0,3.0,3.0,0.0143999997526407,0.1791941225528717,-5.446633815765381
IMNAUIOQBUCRLU-UHFFFAOYSA-N,IMNAUIOQBUCRLU,CC1CC(C)(C)NC(=S)N1CCCC(=O)NCc1ccccc1,geom_drugs,True,batch1,-6.017907619476318,0.2401648908853531,0.4538531899452209,1.9892023801803589,3.0834836959838867,1.1652759313583374,1.0,1.0,0.6521739363670349,1.0,1.700000882148743,0.0,0.0,2.719563245773315,0.0,0.0,0.6428753733634949,0.0,0.0,6.0,21.0,4.0,2.0,0.0,0.1623721718788147,-6.017907619476318
IMNHLDJSVHJCLQ-UHFFFAOYSA-N,IMNHLDJSVHJCLQ,O=C(CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1,geom_drugs,True,batch1,-5.176993370056152,0.2409025430679321,1.1722475290298462,1.47419536113739,2.781651973724365,1.092989206314087,1.0,0.9970521926879884,0.5652173757553101,1.0,1.9864766597747805,0.0,0.0,2.960743427276612,0.5462797284126282,0.0,0.672435998916626,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.116136185824871,-5.176993370056152
IMNULWKUPKJKSU-UHFFFAOYSA-N,IMNULWKUPKJKSU,CN(CC#CC(O)(c1ccccc1)c1ccccc1)C(C)(C)C,geom_drugs,True,batch1,-4.891688346862793,0.2133065015077591,4.636599063873291,4.930513381958008,1.6073825359344482,1.1345375776290894,0.927312195301056,0.8454599976539612,0.4347825944423675,2.0,1.8124099969863887,0.0,0.0025087648537009,6.791365146636963,0.0031304685398936,0.1261426359415054,0.6888210773468018,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1222014874219894,-4.891688346862793
IMQAIUSPGHCWKB-UHFFFAOYSA-O,IMQAIUSPGHCWKB,COc1ccc(CCNCc2ccccc2[NH+]2CCCC2)cc1,geom_drugs,True,batch1,-5.019065856933594,0.2547206580638885,2.8007471561431885,4.009171962738037,2.804641008377075,1.1245018243789673,1.0,1.0,0.6086956262588501,1.0,2.015706777572632,0.0,0.031728982925415,4.9516119956970215,0.0,0.1366487592458725,0.3119158148765564,0.0,0.0,4.0,22.0,2.0,2.0,0.0,0.1434558629989624,-5.019065856933594
IMSMDKMTNZYYLM-UHFFFAOYSA-N,IMSMDKMTNZYYLM,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C(C)C)c2)c1,geom_drugs,True,batch1,-5.535458564758301,0.2386605739593505,5.081577301025391,6.176752090454102,3.331520795822144,1.1276272535324097,0.992996633052826,0.8235852122306824,0.4347825944423675,1.0,1.92241644859314,0.0,0.0,5.068133354187012,0.180996686220169,0.0,0.6801431775093079,0.0,0.0,9.0,17.0,1.0,0.0,0.0,0.2264178693294525,-5.535458564758301
IMULHRKDDZBFNL-UHFFFAOYSA-N,IMULHRKDDZBFNL,CNC(=O)CC1C(=O)N(C)C(=S)N1NC(=O)c1ccc(Cl)cc1,geom_drugs,True,batch1,-5.917679309844971,0.1951175481081009,4.600864410400391,4.9233012199401855,1.5465219020843506,1.0468816757202148,0.85101318359375,0.7076653242111206,0.4347825944423675,2.0,1.7676966190338137,0.0,0.0,4.188629627227783,0.3679671287536621,0.0,0.7175458073616028,0.0,0.0,2.0,12.0,2.0,0.0,0.1035714298486709,0.2417693585157394,-5.917679309844971
INEFDDUCCOCBTE-UHFFFAOYSA-N,INEFDDUCCOCBTE,O=S(=O)(c1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1,geom_drugs,True,batch1,-5.599842548370361,0.3068178296089172,1.8509557247161863,2.885812759399414,3.129211187362671,1.089462399482727,1.0,1.0,0.695652186870575,0.0,2.213052988052368,0.0,0.1240956783294677,3.540590763092041,0.5644178986549377,0.1277472078800201,1.0,0.0,0.0,4.0,24.0,4.0,1.0,0.0,0.1346838772296905,-5.599842548370361
INEJJUWTHLKUCX-MKMNVTDBSA-N,INEJJUWTHLKUCX,CN(C)c1ccc(/C=N/NC(=O)c2nonc2N)cc1[N+](=O)[O-],geom_drugs,True,batch1,-4.771712303161621,0.251288890838623,1.3351298570632937,1.289952039718628,3.038412094116211,0.9596559405326844,1.0,0.8154478669166565,0.6521739363670349,1.0,1.9460068941116333,0.0,0.0,3.181065320968628,0.4948782622814178,0.0,0.5231600999832153,0.0,0.0,0.0,12.0,5.0,1.0,0.7028787732124329,0.173495814204216,-4.771712303161621
INNSVYIRICOVGC-UHFFFAOYSA-N,INNSVYIRICOVGC,Cc1cccc(N2CC(O)(c3cccs3)[N+]3=C2CCCCC3)c1,geom_drugs,True,batch1,-6.440521717071533,0.2409185469150543,4.0087056159973145,4.540950775146484,1.68538498878479,1.0921863317489624,1.0,1.0,0.5652173757553101,1.0,1.7878587245941162,0.0,0.0,5.423916339874268,0.3487626910209656,0.0,0.8380669355392456,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.1335030347108841,-6.440521717071533
INQTYRGZMIKIOH-UHFFFAOYSA-N,INQTYRGZMIKIOH,CCCN1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,geom_drugs,True,batch1,-5.354017734527588,0.3065972924232483,1.0160987377166748,2.4090445041656494,2.603961944580078,1.0608458518981934,1.0,1.0,0.695652186870575,0.0,2.150254964828491,0.0,0.1218076348304748,3.3910844326019287,0.5874021649360657,0.1229246258735656,0.2158020138740539,0.0,0.0,9.0,22.0,5.0,1.0,0.2522916793823242,0.1514910012483596,-5.354017734527588
INVREHUUDVSVED-UHFFFAOYSA-O,INVREHUUDVSVED,CC(C)(C)[NH2+]CCOCCOc1ccccc1-c1ccccc1,geom_drugs,True,batch1,-4.840815544128418,0.3015254437923431,0.1554629355669021,1.728052258491516,3.417109727859497,1.150050163269043,1.0,1.0,0.8260869383811951,0.0,2.1979167461395264,0.0,0.1139665991067886,2.723960876464844,0.7898068428039551,0.1206095814704895,1.0,1.0,0.2776535749435425,16.0,33.0,3.0,3.0,0.0,0.6252955794334412,-4.840815544128418
INYVZLLYVYLYIQ-UHFFFAOYSA-N,INYVZLLYVYLYIQ,CCCCn1c(N)c(Sc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O,geom_drugs,True,batch1,-5.5494771003723145,0.2522023618221283,3.0637428760528564,3.7977371215820312,1.5376282930374146,1.0210179090499878,1.0,0.9232904314994812,0.6521739363670349,1.0,2.029632091522217,0.0,0.018464284017682,2.3528151512146,0.1468430459499359,0.0441863499581813,1.0,0.0,0.0,3.0,19.0,5.0,1.0,0.6668750047683716,0.2174892127513885,-5.5494771003723145
IOHVPGUCACLZMB-UHFFFAOYSA-N,IOHVPGUCACLZMB,CC1CCCCC1NC(=S)NC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch1,-4.904877662658691,0.2405988425016403,5.229273796081543,6.564772605895996,2.764379501342773,1.1113691329956057,1.0,0.927359104156494,0.4347825944423675,1.0,1.9836827516555784,0.0,0.0,7.437633991241455,0.0308811608701944,0.0,0.4854904413223266,0.0,0.0,6.0,21.0,1.0,0.0,0.0,0.1201693415641784,-4.904877662658691
IOSHWMJSTKVNLU-UHFFFAOYSA-N,IOSHWMJSTKVNLU,CCC(=O)c1ccc(OCC(O)CN(C)C2CCCCC2)cc1,geom_drugs,True,batch1,-5.910762786865234,0.2515636086463928,1.670183777809143,2.914410352706909,3.38972282409668,1.1568745374679563,1.0,0.9970521926879884,0.6086956262588501,1.0,1.830769419670105,0.0,0.0252450667321681,5.046772003173828,0.0,0.1184415742754936,1.0,0.0,0.0,5.0,20.0,4.0,1.0,0.0,0.1838897466659546,-5.910762786865234
IOUSNEFHJKZMFR-UHFFFAOYSA-N,IOUSNEFHJKZMFR,CCCCCCNc1nc(NCc2ccco2)nc(OCC)n1,geom_drugs,True,batch1,-3.6199734210968018,0.1798378229141235,4.6167521476745605,5.483266353607178,2.29559588432312,1.1036845445632937,0.7771313190460205,0.5722878575325012,0.3913043439388275,2.0,1.936797857284546,0.0,0.0107618197798728,5.611237049102783,0.4806695878505707,0.0460404716432094,0.6208335757255554,0.0,0.0,2.0,11.0,3.0,3.0,0.1792857199907302,0.1341760009527206,-3.6199734210968018
IOVOZQLTLHSRJU-UHFFFAOYSA-N,IOVOZQLTLHSRJU,COc1ccc(CCNC(=S)NC(=O)c2ccccc2)cc1C,geom_drugs,True,batch1,-5.759993553161621,0.2310392707586288,4.113611698150635,4.9310832023620605,2.925459861755371,1.0865089893341064,1.0,1.0,0.47826087474823,2.0,1.853384017944336,0.0,0.0,7.994021892547607,0.0,0.0,0.4953948259353637,0.0,0.0,7.0,23.0,1.0,1.0,0.0,0.1695106774568557,-5.759993553161621
IPCBLABCVDBYCB-UHFFFAOYSA-N,IPCBLABCVDBYCB,COc1ccc(C2C3(C#N)C(N)=NC(OC)(OC)C23C#N)cc1,geom_drugs,True,batch1,-6.64399528503418,0.2348466664552688,1.7667112350463867,3.049027919769287,2.185772657394409,1.0091469287872314,1.0,1.0,0.8260869383811951,2.0,1.8219656944274905,0.0,0.0,4.392484188079834,0.4162865579128265,0.0,0.7060258984565735,0.0,0.0,6.0,21.0,5.0,4.0,0.6386904716491699,0.9960370063781738,-6.64399528503418
IPCHIQVNMWSZHV-UHFFFAOYSA-O,IPCHIQVNMWSZHV,CCS(=O)(=O)N1CC[NH+](C2CCC(c3ccccc3)CC2)CC1,geom_drugs,True,batch1,-6.390282154083252,0.25975301861763,3.500120162963867,4.769071102142334,2.9293084144592285,1.16060209274292,1.0,0.9792460799217224,0.5652173757553101,0.0,2.414479732513428,0.0,0.0212615113705396,4.689969539642334,0.0,0.0740727633237838,0.2844348847866058,0.0,0.0,4.0,23.0,4.0,0.0,0.0,0.1508547812700271,-6.390282154083252
IPNNYCZSLAJWGS-UHFFFAOYSA-N,IPNNYCZSLAJWGS,COc1ccc(C(=O)CSc2nc(N)nc(SC)c2C#N)cc1,geom_drugs,True,batch1,-5.2967448234558105,0.242270365357399,5.0162224769592285,5.94051456451416,2.838875293731689,1.048917531967163,1.0,0.8973469734191895,0.47826087474823,1.0,1.7867511510849,0.0,0.0,8.127665519714355,0.0,0.0,0.3106338083744049,0.0,0.0,4.0,18.0,2.0,1.0,0.2327222228050232,0.1263362616300583,-5.2967448234558105
IPNXKZPQKGAOKH-UHFFFAOYSA-N,IPNXKZPQKGAOKH,CCn1ncc(NC(=S)Nc2ccc3c(c2)OCO3)c1C(N)=O,geom_drugs,True,batch1,-6.31354570388794,0.2463216632604599,3.346571207046509,2.2185983657836914,2.0474183559417725,0.9942652583122252,1.0,0.6719930768013,0.6086956262588501,1.0,1.80892026424408,0.0,0.0,2.2560601234436035,0.2114166766405105,0.0,0.8016843795776367,1.0,0.6539903283119202,9.0,12.0,6.0,4.0,0.5428749918937683,0.161027118563652,-6.31354570388794
IPTDPJZLQJDKSW-UHFFFAOYSA-N,IPTDPJZLQJDKSW,COc1ccc2[nH]c(C)c(C(=O)CN(C)CC3OCCO3)c2c1,geom_drugs,True,batch1,-4.496522426605225,0.2917927503585815,0.377518743276596,1.947181701660156,3.069009780883789,1.0611039400100708,1.0,1.0,0.739130437374115,1.0,1.875314712524414,0.0,0.1111517772078514,2.1769497394561768,0.8334730267524719,0.1443952769041061,0.5877383351325989,1.0,0.970244526863098,13.0,25.0,4.0,4.0,0.0421111099421978,0.1198977828025817,-4.496522426605225
IPVCPNKDNPVCAK-UHFFFAOYSA-N,IPVCPNKDNPVCAK,CCC(CC)C1C(C#N)=C(N)Oc2n[nH]c(-c3ccccc3)c21,geom_drugs,True,batch1,-5.132492542266846,0.2005727440118789,4.65763521194458,5.271951198577881,1.3552625179290771,1.048831582069397,0.8331938982009888,0.7457547783851624,0.3913043439388275,1.0,2.069241762161255,0.0,0.0,6.561149597167969,0.074453480541706,0.0,0.5281201004981995,0.0,0.0,4.0,14.0,1.0,0.0,0.0923999994993209,0.1227689906954765,-5.132492542266846
IQDQGFAOGRFRBO-HMMYKYKNSA-N,IQDQGFAOGRFRBO,CN(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch1,-4.966840744018555,0.2946729660034179,0.8905508518218994,0.95215505361557,2.621455430984497,1.0800286531448364,1.0,0.949233889579773,0.5652173757553101,1.0,2.018654108047486,0.0,0.1188410595059394,3.870151996612549,0.5643196105957031,0.1329619437456131,0.996639370918274,0.0,0.0,7.0,20.0,4.0,0.0,0.0,0.1695513129234314,-4.966840744018555
IQOCCMMKOYLEPB-UHFFFAOYSA-N,IQOCCMMKOYLEPB,O=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)N1Cc1ccccc1,geom_drugs,True,batch1,-7.518346309661865,0.2467094361782074,1.0517210960388184,1.0499881505966189,2.672574043273926,0.9908530712127686,1.0,1.0,0.8260869383811951,1.0,2.011536121368408,0.0,0.0,4.373505115509033,0.9570545554161072,0.0,1.0,1.0,0.9832844734191896,7.0,22.0,4.0,2.0,0.1285333335399627,0.2083161324262619,-7.518346309661865
IQODJPUQBBPZFG-UHFFFAOYSA-N,IQODJPUQBBPZFG,CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCOCC2)ccc1Cl,geom_drugs,True,batch1,-5.89630126953125,0.2508873641490936,4.222097396850586,5.147451877593994,2.866522789001465,1.0937634706497192,1.0,0.9111444354057312,0.5652173757553101,0.0,2.116708278656006,0.0,0.0,1.6962926387786863,0.4319886863231659,0.0,1.0,0.0,0.0,7.0,18.0,3.0,0.0,0.1353571414947509,0.2362446337938308,-5.89630126953125
IQQSOIZOFKFHSH-UHFFFAOYSA-O,IQQSOIZOFKFHSH,COC(=O)c1ccc(NC(=O)CN2CC[NH+](CC#N)CC2)cc1,geom_drugs,True,batch1,-5.217750072479248,0.2498032599687576,2.727391004562378,3.4042818546295166,2.9703259468078613,1.064802885055542,1.0,0.7676295638084412,0.5652173757553101,2.0,1.8175767660140991,0.0,0.0403529554605484,1.8072549104690552,0.3947064876556396,0.0655359849333763,1.0,0.0,0.0,1.0,13.0,4.0,2.0,0.2559047639369964,0.1446069031953811,-5.217750072479248
IQZRJPNCVYHDEE-UHFFFAOYSA-N,IQZRJPNCVYHDEE,CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3)cc1,geom_drugs,True,batch1,-5.639892578125,0.2914550006389618,0.3837174773216247,1.8232048749923704,3.131898164749145,1.0632258653640747,1.0,1.0,0.6521739363670349,0.0,2.262688398361206,0.0,0.0883471518754959,3.353476524353028,0.4521985352039337,0.0888689458370208,1.0,0.0,0.0,5.0,20.0,3.0,3.0,0.1621666699647903,0.1421411782503128,-5.639892578125
IRDOUSKKLZRXNR-UHFFFAOYSA-N,IRDOUSKKLZRXNR,CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,-6.042010307312012,0.2725337147712707,2.2300291061401367,0.7782019376754761,1.887568712234497,1.0806021690368652,1.0,1.0,0.6521739363670349,1.0,1.8056845664978027,0.0,0.0696750730276107,4.703008651733398,0.4682119190692901,0.1225600689649581,0.4853590130805969,0.0,0.0,10.0,21.0,4.0,3.0,0.0,0.1422304958105087,-6.042010307312012
IRDYVJWITNABMN-UHFFFAOYSA-N,IRDYVJWITNABMN,Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1,geom_drugs,True,batch1,-5.498522758483887,0.2509202659130096,2.69077730178833,3.5545382499694824,2.141589403152466,1.0921003818511963,1.0,1.0,0.6521739363670349,0.0,2.1887400150299072,0.0,0.0,5.614109039306641,0.2092461138963699,0.0,0.6696034073829651,0.0,0.0,6.0,26.0,3.0,1.0,0.0,0.1835764050483703,-5.498522758483887
ISCJJCOZZMWPND-UHFFFAOYSA-N,ISCJJCOZZMWPND,CC1(C)CC(=O)C2=C(C1)OC(c1ccc(O)cc1)C(C#N)=C2N,geom_drugs,True,batch1,-5.911549091339111,0.2441579103469848,3.783616542816162,4.771309852600098,2.6481387615203857,1.0174909830093384,1.0,1.0,0.6086956262588501,1.0,1.8646607398986816,0.0,0.0,9.905117988586426,0.0,0.0,0.4634459614753723,0.0,0.0,7.0,21.0,3.0,2.0,0.3634000122547149,0.1903940886259079,-5.911549091339111
ISDAHXPQTKZKAB-UHFFFAOYSA-N,ISDAHXPQTKZKAB,N/C(=N\OC(=O)Cc1ccccc1[N+](=O)[O-])c1cccc(Br)c1,geom_drugs,True,batch1,-6.338359355926514,0.2539287209510803,2.071739435195923,3.245772123336792,2.660396099090576,1.003268837928772,1.0,0.7935730814933777,0.695652186870575,1.0,1.8405139446258545,0.0,0.0189765393733978,2.383683681488037,0.0,0.0448329634964466,0.6560983657836914,0.0,0.0,6.0,14.0,7.0,2.0,0.796999990940094,0.5016553997993469,-6.338359355926514
ISIDNHHICJZYFM-UHFFFAOYSA-N,ISIDNHHICJZYFM,CCCCCCOc1ccc(CN2CCN(CCO)CC2)cc1,geom_drugs,True,batch1,-5.404743671417236,0.2665791809558868,0.5301595330238342,1.9088655710220337,3.1945650577545166,1.1935484409332275,1.0,1.0,0.5652173757553101,1.0,1.801557183265686,0.0,0.058887954801321,4.005970001220703,0.0,0.1385429799556732,1.0,0.0,0.0,3.0,25.0,2.0,1.0,0.0,0.1437944173812866,-5.404743671417236
ISJSNAZFKHZSKF-CABCVRRESA-N,ISJSNAZFKHZSKF,O=C(NNC(=S)Nc1ccc(F)cc1)[C@H]1C[C@@H]1c1ccccc1,geom_drugs,True,batch1,-5.343724727630615,0.2431098818778991,4.739165782928467,3.06316351890564,-0.6409373879432678,1.0328601598739624,1.0,0.9711086750030518,0.47826087474823,1.0,1.8697731494903564,0.0,0.0,4.752978801727295,0.4066481590270996,0.0,0.9353445172309875,0.0,0.0,10.0,19.0,1.0,1.0,0.0,0.1810535341501236,-5.343724727630615
ISSFEBVKYUYWBG-UHFFFAOYSA-N,ISSFEBVKYUYWBG,S=C(NC1CC2CCC1C2)N1CCN(c2cccc(Cl)c2)CC1,geom_drugs,True,batch1,-6.238511562347412,0.2503391802310943,1.9034535884857176,3.0206732749938965,3.351677894592285,1.1357992887496948,1.0,1.0,0.6521739363670349,0.0,2.128973960876465,0.0,0.0,4.461118221282959,0.2001206278800964,0.0,0.7146472930908203,0.0,0.0,2.0,22.0,3.0,1.0,0.0,0.1731887757778167,-6.238511562347412
ISSQCGFLFDKWDN-DNTJNYDQSA-N,ISSQCGFLFDKWDN,COCc1cc(C)nc(N/N=C/c2ccc(Cl)c(Cl)c2)c1C#N,geom_drugs,True,batch1,-4.834455966949463,0.2418914288282394,4.804323196411133,3.938642263412476,-0.3421563804149627,1.0579785108566284,1.0,0.7457547783851624,0.5652173757553101,1.0,1.872197151184082,0.0,0.0,5.302818775177002,0.1469450145959854,0.0,1.0,0.0,0.0,5.0,14.0,5.0,1.0,0.1716666668653488,0.1534308493137359,-4.834455966949463
ISSXGIKQMVEUTA-UHFFFAOYSA-O,ISSXGIKQMVEUTA,CN(C)CC(C)(C)C[NH2+]S(=O)(=O)c1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch1,-4.98601770401001,0.270236074924469,0.2458936125040054,1.7765402793884275,3.407438278198242,1.0793691873550415,1.0,1.0,0.6521739363670349,0.0,2.217003345489502,0.0,0.0422771163284778,2.452406167984009,0.3006024062633514,0.0486168451607227,0.2828573882579803,0.0,0.0,3.0,22.0,3.0,1.0,0.0322000011801719,0.29465052485466,-4.98601770401001
ISUYDEQDTBRAGX-UHFFFAOYSA-N,ISUYDEQDTBRAGX,CC(C)c1ccc(NC2CCCN(C(=O)c3cnsn3)C2)cc1,geom_drugs,True,batch1,-5.66951847076416,0.2408895939588546,3.002267599105835,3.690808773040772,2.005156278610229,1.0936487913131714,1.0,1.0,0.5652173757553101,1.0,2.083647966384888,0.0,0.0,6.770275592803955,0.2940330803394317,0.0,0.3041752576828003,0.0,0.0,7.0,27.0,1.0,1.0,0.0,0.1851954758167266,-5.66951847076416
ITAJHAYCPVJQME-UHFFFAOYSA-N,ITAJHAYCPVJQME,CC(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1,geom_drugs,True,batch1,-4.575657844543457,0.2410437911748886,4.733344078063965,4.603640079498291,0.3760574460029602,1.086308240890503,1.0,0.9970521926879884,0.47826087474823,1.0,1.957539439201355,0.0,0.0,7.006239891052246,0.2717062830924988,0.0,0.5495446920394897,0.0,0.0,3.0,20.0,1.0,1.0,0.0149999996647238,0.2426478564739227,-4.575657844543457
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ITFFMSUEEGPATQ-UHFFFAOYSA-N,ITFFMSUEEGPATQ,CC(C)CNc1cc(Cl)c(S(=O)(=O)NCC(C)C)cc1C(=O)O,geom_drugs,True,batch1,-5.448028087615967,0.2403049767017364,3.0843520164489746,2.901111125946045,2.4163811206817627,1.1402437686920166,1.0,1.0,0.6086956262588501,1.0,1.9063153266906736,0.0,0.0,5.126613140106201,0.4945054650306701,0.0,0.2138563394546508,0.0,0.0,3.0,22.0,3.0,3.0,0.2958333194255829,0.2509898245334625,-5.448028087615967
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ITQURURSTPPLCD-UHFFFAOYSA-N,ITQURURSTPPLCD,CCOC(=O)Cc1csc(NC(=O)CN2CCN(CC)CC2)n1,geom_drugs,True,batch1,-4.463412284851074,0.2437298148870468,3.03267788887024,4.50556230545044,2.92197585105896,1.1195411682128906,1.0,0.6460495591163635,0.5652173757553101,2.0,1.790631890296936,0.0,0.0294071566313505,3.964517116546631,0.0,0.0680679753422737,0.8967852592468262,0.0,0.0,4.0,12.0,5.0,1.0,0.1758333295583725,0.1095630303025245,-4.463412284851074
ITQYQYUSZHSEHY-UHFFFAOYSA-N,ITQYQYUSZHSEHY,O=S(=O)(c1ccc(Cl)cc1)N1CCC(N2CCCCCC2)CC1,geom_drugs,True,batch1,-6.508023262023926,0.2894469201564789,0.5940825939178467,2.032825469970703,3.3333303928375244,1.1471540927886963,1.0,1.0,0.782608687877655,0.0,2.345211982727051,0.0,0.087086334824562,3.9711663722991934,0.5275826454162598,0.1010458469390869,0.8973418474197388,0.0,0.0,6.0,27.0,4.0,1.0,0.0,0.1656074821949005,-6.508023262023926
ITVQXHAHERHVOX-UHFFFAOYSA-N,ITVQXHAHERHVOX,CCc1c(C)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,geom_drugs,True,batch1,-6.607287883758545,0.2935327291488647,3.680738687515259,4.504899024963379,1.582396388053894,1.0855053663253784,1.0,1.0,0.6086956262588501,1.0,2.00007438659668,0.0,0.1166015565395355,2.5829148292541504,0.7163438200950623,0.128247395157814,1.0,0.0,0.0,5.0,27.0,2.0,2.0,0.0,0.2029898464679718,-6.607287883758545
ITVWCYNVTGQACR-UHFFFAOYSA-N,ITVWCYNVTGQACR,CCCCn1c(O)c(C=NCCCN(CC)CC)c(=O)[nH]c1=O,geom_drugs,True,batch1,-6.189975738525391,0.2630467712879181,0.2546196281909942,1.865641117095948,3.2686378955841064,1.1439425945281982,1.0,0.94516521692276,0.739130437374115,0.0,2.1396079063415527,0.0,0.0283728968352079,2.5342373847961426,0.0,0.0633954107761383,0.331251710653305,0.0,0.0,3.0,17.0,7.0,1.0,0.5115000009536743,0.1233887448906898,-6.189975738525391
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ITYHESCVZCHKOB-UHFFFAOYSA-N,ITYHESCVZCHKOB,O=C(COc1ccccc1Cl)NC(=S)N1CCc2ccccc21,geom_drugs,True,batch1,-4.527023315429688,0.2423858940601349,2.800053834915161,3.273134469985962,1.5752347707748413,1.0464229583740234,1.0,0.9808375239372252,0.6521739363670349,1.0,2.0091593265533447,0.0,0.0,4.228869438171387,0.1585462689399719,0.0,0.2125235944986343,0.0,0.0,5.0,17.0,4.0,2.0,0.0,0.1600421071052551,-4.527023315429688
IUGCEJHLLWZOAO-UHFFFAOYSA-N,IUGCEJHLLWZOAO,CC(C)CNC(=S)NC1CC2CCCC(C1)N2C1CCCCC1,geom_drugs,True,batch1,-5.532373905181885,0.264541894197464,0.7538498044013977,1.0236501693725586,2.9485838413238525,1.2392544746398926,1.0,1.0,0.6521739363670349,1.0,2.089417219161988,0.0,0.0544869527220726,1.542663335800171,0.9580482840538024,0.1082726344466209,1.0,1.0,0.9374886751174928,19.0,26.0,3.0,3.0,0.0,0.2760868668556213,-5.532373905181885
IUHUYCJRJLWYHF-UHFFFAOYSA-N,IUHUYCJRJLWYHF,O=c1[nH]c(N2CCN(c3ccccc3)CC2)nc2c1CCCC2,geom_drugs,True,batch1,-6.668046474456787,0.2424490600824356,2.195810317993164,3.543114185333252,2.1434569358825684,1.045103907585144,1.0,1.0,0.6521739363670349,1.0,1.883530855178833,0.0,0.0,6.554026126861572,0.0749562606215477,0.0,0.5074237585067749,0.0,0.0,6.0,22.0,4.0,2.0,0.0,0.1540775299072265,-6.668046474456787
IUIBLNYSNMPOHK-UHFFFAOYSA-N,IUIBLNYSNMPOHK,COc1ccc(CCCc2nnc(SCC(=O)NN)o2)c(C)c1,geom_drugs,True,batch1,-5.346611022949219,0.2311233878135681,2.75402307510376,2.934065818786621,1.5857704877853394,1.082896113395691,1.0,0.598231315612793,0.52173912525177,2.0,2.016207933425904,0.0,0.0,1.740893840789795,0.1719580143690109,0.0,0.4167362451553345,0.0,0.0,3.0,11.0,5.0,2.0,0.5151190757751465,0.1510063260793686,-5.346611022949219
IUIQTJUIJMODHN-UHFFFAOYSA-N,IUIQTJUIJMODHN,CC1(C)C2CCC1(C)C(OC(=O)CSc1nc(N)cc(=O)[nH]1)C2,geom_drugs,True,batch1,-6.627582550048828,0.2562142610549927,3.678234338760376,5.073371410369873,2.5838234424591064,1.089749097824097,1.0,1.0,0.6086956262588501,1.0,2.048781156539917,0.0,0.0338789783418178,4.162411212921143,0.3428354561328888,0.0427066013216972,0.7492315769195557,0.0,0.0,11.0,31.0,2.0,1.0,0.2115000039339065,0.1908821612596511,-6.627582550048828
IUJVTRCQHOBIPP-UHFFFAOYSA-N,IUJVTRCQHOBIPP,Cc1nn(CCO)c(N)c1C1(O)C(=O)Nc2c(Cl)cc(Cl)cc21,geom_drugs,True,batch1,-4.407550811767578,0.2103226780891418,4.532497882843018,5.147632122039795,1.5329642295837402,1.0172042846679688,0.8645704388618469,0.5463443398475647,0.4347825944423675,1.0,1.8758738040924072,0.0,0.0,5.150661468505859,0.53757244348526,0.0,0.7350168824195862,0.0,0.0,3.0,9.0,4.0,3.0,0.508571445941925,0.2810910940170288,-4.407550811767578
IUPDPJRJVKUPMI-UHFFFAOYSA-N,IUPDPJRJVKUPMI,O=C1c2ccccc2NC2(CCCCC2)N1N=C1CCCCC1,geom_drugs,True,batch1,-4.686039924621582,0.1973670125007629,5.112218856811523,4.947014331817627,0.7066613435745239,1.0826380252838137,0.8249495625495911,0.6201061010360718,0.4347825944423675,1.0,1.9428088665008545,0.0,0.0,4.604335308074951,0.3888583183288574,0.0,0.8515470027923584,0.0,0.0,6.0,11.0,3.0,1.0,0.0,0.2010750770568847,-4.686039924621582
IUUGNMKLPNBGFF-UHFFFAOYSA-N,IUUGNMKLPNBGFF,COc1ccc(NC2CCCN(C(=O)c3cccnc3)C2)cc1,geom_drugs,True,batch1,-5.604159832000732,0.2521660625934601,2.618581533432007,3.4984242916107178,2.841975450515747,1.0512688159942627,1.0,1.0,0.6521739363670349,0.0,2.295140266418457,0.0,0.0,1.193939208984375,0.7287992238998413,0.0,1.0,0.0,0.0,3.0,25.0,4.0,1.0,0.0,0.2696889340877533,-5.604159832000732
IUYKBDHNKXPWCD-VPQCTDNWSA-N,IUYKBDHNKXPWCD,C(=C\c1ccccc1)/C=N/N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.063877105712891,0.3074821829795837,1.0371878147125244,2.127848625183105,2.8112447261810303,1.0954265594482422,1.0,0.9751774072647096,0.52173912525177,0.0,2.209535598754883,0.0,0.125837042927742,2.63327956199646,0.7244666218757629,0.1363575905561447,1.0,0.0,0.0,4.0,21.0,3.0,1.0,0.0,0.1335290223360061,-5.063877105712891
IUYPJKYOHWUNDH-UHFFFAOYSA-N,IUYPJKYOHWUNDH,O=C(COc1ccccc1)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch1,-4.747398376464844,0.2517098486423492,3.138852596282959,3.917393684387207,2.047775983810425,1.0629104375839231,1.0,1.0,0.6086956262588501,0.0,2.3105180263519287,0.0,0.0,3.4807775020599365,0.0,0.0,0.6919006109237671,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1716733872890472,-4.747398376464844
IUZWDIZPXUMNAD-UHFFFAOYSA-N,IUZWDIZPXUMNAD,CC(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.187936305999756,0.2746857106685638,3.8592469692230233,4.483179092407227,1.6673613786697388,1.1503368616104126,1.0,1.0,0.52173912525177,0.0,2.3137683868408203,0.0,0.0543264523148536,4.202103614807129,0.0,0.1396600604057312,0.2507247924804687,0.0,0.0,3.0,21.0,2.0,0.0,0.0,0.154187262058258,-5.187936305999756
IVGAKCJRQCSVHT-UHFFFAOYSA-N,IVGAKCJRQCSVHT,Cc1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1F,geom_drugs,True,batch1,-4.73021411895752,0.2576089203357696,3.5495049953460693,4.754793643951416,2.859302520751953,1.0119569301605225,1.0,0.8827687501907349,0.5652173757553101,0.0,2.2253453731536865,0.0,0.0066766501404345,2.415471315383911,0.4253383576869964,0.0077872495166957,0.7667770385742188,0.0,0.0,4.0,15.0,2.0,2.0,0.0,0.2390170991420745,-4.73021411895752
IVJLOVDVLQOPPF-UHFFFAOYSA-N,IVJLOVDVLQOPPF,Cc1ccccc1NC(=S)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.8051581382751465,0.2664834260940552,4.274943828582764,3.490118265151977,0.5432384014129639,1.1171326637268066,1.0,1.0,0.5652173757553101,1.0,2.064453125,0.0,0.0576855428516864,4.127299308776856,0.0,0.1430400758981704,1.0,0.0,0.0,7.0,24.0,2.0,3.0,0.0,0.155664324760437,-5.8051581382751465
IVMIBJIEYGNNOD-UHFFFAOYSA-N,IVMIBJIEYGNNOD,CCN1CCN(C(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,geom_drugs,True,batch1,-6.921995639801025,0.2520111501216888,0.8874639272689819,1.7030410766601562,3.3971951007843018,1.0898064374923706,1.0,1.0,0.782608687877655,1.0,2.056464195251465,0.0,0.024541413411498,5.773061275482178,0.5536747574806213,0.128447875380516,0.1558214873075485,0.0,0.0,5.0,25.0,4.0,1.0,0.0,0.3440975844860077,-6.921995639801025
IVQCIVKWIZZKSC-UHFFFAOYSA-N,IVQCIVKWIZZKSC,CC(=O)c1ccc(NC(=O)C(C)NCc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,-5.816493034362793,0.2311777770519256,2.7349274158477783,3.9048707485198975,2.273923397064209,1.0806881189346311,1.0,1.0,0.6086956262588501,2.0,1.9564270973205569,0.0,0.0,3.9456045627594,0.3803423345088959,0.0,0.2651675343513489,0.0,0.0,9.0,20.0,3.0,2.0,0.0,0.1510347872972488,-5.816493034362793
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IWFJSEPNMYSUEU-UHFFFAOYSA-O,IWFJSEPNMYSUEU,c1ccc2c(c1)oc1c(NCCC[NH+]3CCOCC3)ncnc12,geom_drugs,True,batch1,-5.260429382324219,0.2809519469738006,0.7155966758728027,1.644237756729126,2.8959853649139404,1.0257490873336792,1.0,1.0,0.695652186870575,0.0,2.275139570236206,0.0,0.0608669854700565,4.933560371398926,0.294714868068695,0.1290240287780761,0.5118116140365601,1.0,0.3169158697128296,9.0,19.0,5.0,3.0,0.0641666650772094,0.1451165080070495,-5.260429382324219
IWLNRLFOKJOQST-UHFFFAOYSA-N,IWLNRLFOKJOQST,COc1ccc(/C(N)=N/OC(=O)Oc2ccccc2)cc1OC,geom_drugs,True,batch1,-4.283798694610596,0.2364354878664016,4.162271976470947,3.939921379089356,1.2293601036071775,1.0010322332382202,1.0,0.8973469734191895,0.5652173757553101,2.0,1.927910566329956,0.0,0.0018364524003118,6.783904075622559,0.3655125498771667,0.0455553457140922,0.7339562177658081,0.0,0.0,9.0,18.0,4.0,3.0,0.3082857131958008,0.6953437924385071,-4.283798694610596
IWPCGTVNLUXHAJ-UHFFFAOYSA-N,IWPCGTVNLUXHAJ,Cc1ncc(CN2CCC(CO)(CCc3ccccc3)CC2)s1,geom_drugs,True,batch1,-5.610269546508789,0.2721301913261413,3.8320891857147217,2.352497339248657,0.5619391798973083,1.146121859550476,1.0,1.0,0.5652173757553101,2.0,1.8817139863967896,0.0,0.0930345654487609,4.3286004066467285,0.8756350874900818,0.1279200911521911,1.0,0.0,0.0,10.0,27.0,0.0,2.0,0.0,0.1485413461923599,-5.610269546508789
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JGKBMNSFXVMQAF-UHFFFAOYSA-N,JGKBMNSFXVMQAF,N#CC1=C(N)OC2=C(C(=O)CCC2)C12CCC1(CC2)OCCO1,geom_drugs,True,batch1,-3.499346971511841,0.2541204392910003,4.812181949615479,4.971571445465088,0.8535179495811462,1.017978549003601,1.0,0.8973469734191895,0.52173912525177,0.0,2.3109633922576904,0.0,0.0,7.413365364074707,0.2945485115051269,0.0,0.7411330342292786,0.0,0.0,5.0,18.0,3.0,2.0,0.2880833446979522,0.2960786521434784,-3.499346971511841
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JGOAIQNSOGZNBX-UHFFFAOYSA-O,JGOAIQNSOGZNBX,CC[NH+](CC)CCOC(=O)C(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-4.003995418548584,0.2611636817455292,3.0300259590148926,3.908201217651367,1.846346139907837,1.1351971626281738,1.0,1.0,0.6086956262588501,0.0,2.374223470687866,0.0,0.0240435767918825,1.8160799741744995,0.0,0.0776198953390121,0.6614828705787659,0.0,0.0,7.0,27.0,3.0,2.0,0.0,0.1792832314968109,-4.003995418548584
JGTFNNPGLIHJGF-GOSISDBHSA-N,JGTFNNPGLIHJGF,Oc1ccc(C[C@@H]2CNCCN2CCc2cccc(F)c2)cc1,geom_drugs,True,batch1,-6.5854268074035645,0.2378665208816528,3.613613843917847,3.495036363601685,0.8416609168052673,1.0800000429153442,1.0,0.9970521926879884,0.52173912525177,3.0,1.7943344116210938,0.0,0.0370473712682724,5.564645767211914,0.0,0.1499174088239669,0.9194139838218688,1.0,0.8570337295532227,7.0,20.0,2.0,2.0,0.0,0.2297857105731964,-6.5854268074035645
JGTFNNPGLIHJGF-SFHVURJKSA-N,JGTFNNPGLIHJGF,Oc1ccc(C[C@H]2CNCCN2CCc2cccc(F)c2)cc1,geom_drugs,True,batch1,-6.291898250579834,0.2473089545965194,3.857558012008667,4.135209083557129,0.9207653999328612,1.078623652458191,1.0,1.0,0.6086956262588501,3.0,1.9294819831848145,0.0,0.0579515136778354,5.145949363708496,0.3656923770904541,0.1493490785360336,1.0,1.0,0.9865849614143372,4.0,21.0,3.0,2.0,0.0,0.124573566019535,-6.291898250579834
JGUJTSMLAXGWEI-UHFFFAOYSA-N,JGUJTSMLAXGWEI,Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc(Cl)cc(Cl)c1N,geom_drugs,True,batch1,-5.491207122802734,0.25362628698349,0.8000943064689636,2.3701086044311523,3.1626908779144287,1.007139801979065,1.0,0.9929835200309752,0.8260869383811951,1.0,1.984977960586548,0.0,0.0191109180450439,1.2687417268753052,0.950426459312439,0.0485551096498966,1.0,0.0,0.0,7.0,18.0,8.0,4.0,0.8880000114440918,0.3587935864925384,-5.491207122802734
JHMHDBYXKSTALK-UHFFFAOYSA-N,JHMHDBYXKSTALK,S=C(NC1CCCCC1)N1CCN(Cc2ccccc2Cl)CC1,geom_drugs,True,batch1,-6.039707660675049,0.2652031481266022,3.196889162063598,4.044356346130371,1.623862385749817,1.1749390363693235,1.0,1.0,0.6521739363670349,1.0,2.071521043777466,0.0,0.0557201355695724,3.17837142944336,0.0,0.1114533022046089,0.5678977370262146,0.0,0.0,4.0,26.0,2.0,2.0,0.0,0.1360379755496978,-6.039707660675049
JIBRCHAJBYRFFM-UHFFFAOYSA-N,JIBRCHAJBYRFFM,Cc1cc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)s1,geom_drugs,True,batch1,-5.713069915771484,0.2512812316417694,2.062467575073242,3.1803672313690186,2.08695650100708,1.0767312049865725,1.0,1.0,0.6521739363670349,0.0,2.32891058921814,0.0,0.0,5.753118515014648,0.1353519707918167,0.0,0.8308351039886475,0.0,0.0,6.0,22.0,2.0,1.0,0.0,0.15213543176651,-5.713069915771484
JIIZWKHQCRDOMG-UHFFFAOYSA-N,JIIZWKHQCRDOMG,Cc1ccc(N2C(=O)C(Cc3ccc(O)cc3)NC2=S)cc1C,geom_drugs,True,batch1,-7.068653106689453,0.2322062402963638,2.994307518005371,3.470942258834839,1.7751930952072144,1.0503512620925903,1.0,0.9929835200309752,0.6521739363670349,2.0,1.7258009910583496,0.0,0.0,2.511103868484497,0.9613208770751952,0.0,0.6920251250267029,1.0,0.822180986404419,8.0,18.0,4.0,2.0,0.0,0.1528083235025406,-7.068653106689453
JIJHXIZEVCVPCP-UHFFFAOYSA-N,JIJHXIZEVCVPCP,COc1ccccc1C(=O)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch1,-4.401437282562256,0.2517880797386169,3.581876277923584,4.801810264587402,2.372500419616699,1.0607311725616455,1.0,0.9711086750030518,0.5652173757553101,0.0,2.1945340633392334,0.0,0.0,3.708038330078125,0.3071470856666565,0.0,0.6102246046066284,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.1798145920038223,-4.401437282562256
JIODEUBRLZTWKM-UZYVYHOESA-N,JIODEUBRLZTWKM,Cc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1,geom_drugs,True,batch1,-4.951124668121338,0.2177121341228485,4.894735336303711,5.974499225616455,3.3324122428894043,1.0865663290023804,0.946696639060974,0.7716982960700989,0.4347825944423675,2.0,1.9254471063613887,0.0,0.0,6.49693775177002,0.0,0.0,0.3618822991847992,0.0,0.0,3.0,15.0,1.0,0.0,0.0,0.1742432564496994,-4.951124668121338
JIPIFKSKAOFQMK-UHFFFAOYSA-N,JIPIFKSKAOFQMK,O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1F,geom_drugs,True,batch1,-4.976376533508301,0.2524076998233795,4.033819198608398,5.35019063949585,2.472176551818848,1.0459641218185425,1.0,1.0,0.52173912525177,0.0,2.507606506347656,0.0,0.0,7.731363296508789,0.1145225167274475,0.0,0.792091965675354,0.0,0.0,7.0,25.0,1.0,1.0,0.0,0.1825521290302276,-4.976376533508301
JIPSEIDGVNLEEK-UHFFFAOYSA-N,JIPSEIDGVNLEEK,Cn1c(O)c(C2=NNC(c3ccc(Cl)cc3)C2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.638050079345703,0.2458216100931167,4.060042381286621,3.3347718715667725,2.996520519256592,1.001261591911316,1.0,0.93301922082901,0.52173912525177,1.0,2.094111442565918,0.0,0.0005231567774899,7.392613887786865,0.500975489616394,0.0423779897391796,0.7643252611160278,0.0,0.0,7.0,17.0,2.0,1.0,0.1362857073545456,0.1452927738428115,-5.638050079345703
JITHUSYONWJERP-UHFFFAOYSA-N,JITHUSYONWJERP,S=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.7017598152160645,0.2509747743606567,2.968502759933472,3.294123649597168,1.221058964729309,1.089462399482727,1.0,1.0,0.6086956262588501,0.0,2.147489309310913,0.0,0.0,4.561925888061523,0.3196364641189575,0.0,0.6205462217330933,0.0,0.0,5.0,22.0,4.0,3.0,0.0,0.0991506874561309,-5.7017598152160645
JIYXLPJNHKGUDB-UHFFFAOYSA-N,JIYXLPJNHKGUDB,O=C(CN1CCCC1)Nc1ccccc1Sc1ccc(Cl)cc1,geom_drugs,True,batch1,-4.754900932312012,0.2466513812541961,4.2930216789245605,3.88361382484436,0.8081229329109192,1.0959713459014893,0.92087322473526,0.8073705434799194,0.4347825944423675,0.0,2.1162517070770264,0.0,0.0346395075321197,5.4789347648620605,0.4834775328636169,0.1268976330757141,1.0,0.0,0.0,7.0,14.0,0.0,2.0,0.0,0.2536585628986358,-4.754900932312012
JJAPKPJAXICMKZ-UHFFFAOYSA-N,JJAPKPJAXICMKZ,CC(C)CN1CCN(Cc2cccc3c2OCO3)CC1CCO,geom_drugs,True,batch1,-6.211349964141846,0.2703528702259063,2.687129259109497,1.871604323387146,1.9257928133010864,1.1304659843444824,1.0,1.0,0.6521739363670349,1.0,1.7198837995529177,0.0,0.0665956065058708,2.9224438667297363,0.4382019937038421,0.0678906291723251,0.4275420904159546,0.0,0.0,11.0,22.0,4.0,4.0,0.0,0.1561574339866638,-6.211349964141846
JJGAKAJVAGWHPI-UHFFFAOYSA-N,JJGAKAJVAGWHPI,CN(C)S(=O)(=O)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,geom_drugs,True,batch1,-5.559208869934082,0.2823514640331268,3.587972402572632,2.8969523906707764,0.7574920654296875,1.125218629837036,1.0,0.9314277768135072,0.5652173757553101,1.0,1.9305816888809204,0.0,0.0931470841169357,2.7204835414886475,0.7216659784317017,0.0986584424972534,1.0,0.0,0.0,10.0,23.0,5.0,2.0,0.1542857140302658,0.1503462642431259,-5.559208869934082
JJRAXOKJZQBTTH-UHFFFAOYSA-O,JJRAXOKJZQBTTH,O=S(=O)(c1ccc(F)cc1)N1CCC([NH+]2CCCCCC2)CC1,geom_drugs,True,batch1,-6.56635332107544,0.2902411818504333,0.6431365013122559,1.211087703704834,3.054976463317871,1.113290309906006,1.0,1.0,0.739130437374115,0.0,2.274238586425781,0.0,0.088151030242443,4.085431098937988,0.3739229440689087,0.1072377786040306,0.4662751853466034,0.0,0.0,14.0,27.0,4.0,1.0,0.0,0.1423876285552978,-6.56635332107544
JJUQHRUOILKLQQ-WDZFZDKYSA-N,JJUQHRUOILKLQQ,CCC(C)N1C(=O)/C(=C\c2cnc(N(C)C)nc2)C(=O)NC1=S,geom_drugs,True,batch1,-4.454835891723633,0.2517465054988861,4.993286609649658,5.61130952835083,2.009976863861084,1.0618780851364136,1.0,0.8235852122306824,0.52173912525177,0.0,2.191944360733032,0.0,0.0,4.29979419708252,0.3409311771392822,0.0,0.6417250633239746,0.0,0.0,6.0,17.0,3.0,0.0,0.1316428631544113,0.1897702664136886,-4.454835891723633
JKEUHRWYEDMOHX-UHFFFAOYSA-N,JKEUHRWYEDMOHX,CC(O)c1ccc2c(c1)OCCOCCN(C)CCOCCO2,geom_drugs,True,batch1,-5.0628814697265625,0.2595351338386535,3.960104465484619,2.9327938556671143,1.6311100721359253,1.125992774963379,0.96536785364151,0.7716982960700989,0.47826087474823,0.0,2.296738862991333,0.0,0.039479311555624,5.201826095581055,0.8623809218406677,0.1075121536850929,1.0,0.0,0.0,8.0,15.0,3.0,6.0,0.0032500000670552,0.1347393691539764,-5.0628814697265625
JKHOCYAHVRRUEY-UHFFFAOYSA-N,JKHOCYAHVRRUEY,CC(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch1,-6.308228969573975,0.204999104142189,3.861839771270752,2.943614959716797,1.807305097579956,1.0108673572540283,0.8691664338111877,0.7461751699447632,0.52173912525177,2.0,1.8509588241577148,0.0,0.0066898283548653,1.689870834350586,0.3933281600475311,0.0118308523669838,1.0,1.0,0.6812167763710022,6.0,13.0,2.0,3.0,0.0,0.1584082096815109,-6.308228969573975
JKIPRDZLHILGLX-UHFFFAOYSA-N,JKIPRDZLHILGLX,CCOc1ccccc1Nc1ncccc1C(=O)N1CCCC1,geom_drugs,True,batch1,-4.710280895233154,0.2421999126672744,4.453124046325684,4.352025508880615,0.5026105046272278,1.05049467086792,1.0,0.8235852122306824,0.47826087474823,1.0,2.017437219619751,0.0,0.0,3.5200114250183105,0.3498234152793884,0.0,0.8315356373786926,0.0,0.0,7.0,17.0,3.0,1.0,0.0,0.1785888522863388,-4.710280895233154
JKPLISIPSJRSOC-UHFFFAOYSA-N,JKPLISIPSJRSOC,CC(C)c1ccc(NC2CCCN(C(=O)c3ccco3)C2)cc1,geom_drugs,True,batch1,-5.706273078918457,0.2509289681911468,2.994102478027344,4.0040788650512695,2.8818464279174805,1.091670274734497,1.0,1.0,0.6521739363670349,0.0,2.4393765926361084,0.0,0.0,1.0533392429351809,0.7969815135002136,0.0,1.0,0.0,0.0,4.0,24.0,4.0,3.0,0.0,0.2024132311344146,-5.706273078918457
JKVZTESDEURWDS-UHFFFAOYSA-N,JKVZTESDEURWDS,CCOc1cc(C)nc(NCCc2ccc(OC)c(OC)c2)n1,geom_drugs,True,batch1,-3.843807220458984,0.2435662746429443,2.7305352687835693,3.4806008338928223,2.062871217727661,1.083956956863403,1.0,1.0,0.6521739363670349,1.0,1.9557843208312988,0.0,0.0054848915897309,5.610015869140625,0.15841706097126,0.0468611381947994,0.7778502106666565,0.0,0.0,14.0,24.0,4.0,3.0,0.0611111111938953,0.1558214724063873,-3.843807220458984
JLCLIYUCWWGCAB-UHFFFAOYSA-N,JLCLIYUCWWGCAB,O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1,geom_drugs,True,batch1,-5.762228965759277,0.2514030337333679,2.092297077178955,1.5270133018493652,2.9664580821990967,0.971354842185974,1.0,1.0,0.6521739363670349,1.0,1.9402662515640257,0.0,0.0045955218374729,6.307234287261963,0.7264906167984009,0.0513573698699474,0.2939626574516296,1.0,0.9932675957679749,6.0,21.0,4.0,3.0,0.3154166638851166,0.1338234543800354,-5.762228965759277
JLCNOUPZLKSARL-UHFFFAOYSA-O,JLCNOUPZLKSARL,OC(CN(c1ccccc1)c1ccccc1)C[NH+]1CCOCC1,geom_drugs,True,batch1,-4.976179599761963,0.2238354235887527,4.518487930297852,4.6953125,1.174023151397705,1.1030250787734983,0.885080873966217,0.7976417541503906,0.3913043439388275,1.0,1.8912736177444456,0.0,0.0263165198266506,5.220997333526611,0.4290701448917389,0.0730616971850395,1.0,0.0,0.0,7.0,16.0,1.0,3.0,0.0,0.1867871880531311,-4.976179599761963
JLIOYJUFXPJOPJ-UHFFFAOYSA-N,JLIOYJUFXPJOPJ,CCOc1ccc(C(C)NC(=S)NCc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,-5.66119384765625,0.2303516566753387,3.990288019180298,4.588198661804199,2.372179746627808,1.1342796087265017,1.0,1.0,0.52173912525177,2.0,1.955586552619934,0.0,0.0,6.563624382019043,0.0,0.0,0.3557461202144623,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.2629057168960571,-5.66119384765625
JLOFCEWZFXCFQW-UHFFFAOYSA-N,JLOFCEWZFXCFQW,CCc1ccccc1NC(=O)C1CCCN(c2ncccn2)C1,geom_drugs,True,batch1,-5.289039134979248,0.2417796850204467,4.589507102966309,4.778026103973389,0.5995804071426392,1.0609605312347412,1.0,0.8973469734191895,0.52173912525177,1.0,2.078368902206421,0.0,0.0,5.584805488586426,0.385805606842041,0.0,0.7972829937934875,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.1903962939977646,-5.289039134979248
JLOGSDADAQGUGE-UHFFFAOYSA-N,JLOGSDADAQGUGE,O=C(O)CNC(=S)N(Cc1ccccc1)Cc1ccccc1F,geom_drugs,True,batch1,-3.6708691120147705,0.2389505952596664,4.3074727058410645,4.752448081970215,1.330345869064331,1.0479426383972168,0.946542739868164,0.598231315612793,0.47826087474823,0.0,2.2618722915649414,0.0,0.0,3.371708869934082,0.4090154767036438,0.0,0.6459910273551941,0.0,0.0,4.0,12.0,4.0,4.0,0.0,0.1287809759378433,-3.6708691120147705
JLOIWRNHYWYUMA-UHFFFAOYSA-N,JLOIWRNHYWYUMA,Cn1c(N)c(S(=O)(=O)NCc2ccccc2Cl)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.997251987457275,0.2540077269077301,3.81603479385376,4.885645389556885,2.3549015522003174,1.0203584432601929,1.0,0.7595522999763489,0.52173912525177,0.0,2.130799531936645,0.0,0.0001466118847019,7.657976627349853,0.1121507212519645,0.0421641021966934,0.4297671616077423,0.0,0.0,3.0,14.0,3.0,1.0,0.3511874973773956,0.1950725466012954,-5.997251987457275
JLOXTZFYJNCPIS-FYWRMAATSA-N,JLOXTZFYJNCPIS,N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,geom_drugs,True,batch1,-5.345433235168457,0.2470011711120605,3.428415298461914,4.648331642150879,2.326188564300537,0.9886451363563538,1.0,0.7676295638084412,0.52173912525177,1.0,1.885297894477844,0.0,6.701338134007528e-05,7.773160934448242,0.0149959493428468,0.0124982362613081,0.396913081407547,1.0,0.9968165159225464,6.0,13.0,2.0,2.0,0.1758888959884643,0.1696309745311737,-5.345433235168457
JLTFAWOGGLXAFU-UHFFFAOYSA-O,JLTFAWOGGLXAFU,COc1cccc(C[NH2+]CCc2ccc3c(c2)OCO3)c1OC,geom_drugs,True,batch1,-5.73044490814209,0.2662339508533478,2.7924492359161377,4.027697563171387,2.703681230545044,1.0551397800445557,1.0,0.9711086750030518,0.5652173757553101,1.0,1.9864484071731567,0.0,0.0538452416658401,5.022419452667236,0.3851701319217682,0.1235217377543449,0.7744207978248596,0.0,0.0,7.0,19.0,3.0,3.0,0.0,0.1661529242992401,-5.73044490814209
JLTXVLMENAZLNM-UHFFFAOYSA-N,JLTXVLMENAZLNM,CCN1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1,geom_drugs,True,batch1,-5.589865684509277,0.2687762975692749,0.7599467039108276,2.164968729019165,3.2607343196868896,1.122007131576538,1.0,1.0,0.6086956262588501,0.0,2.338327407836914,0.0,0.0406827963888645,4.677253723144531,0.0,0.1404037475585937,0.4426252543926239,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.1084723398089408,-5.589865684509277
JMCBTSWHVSWSLH-UHFFFAOYSA-N,JMCBTSWHVSWSLH,CCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,geom_drugs,True,batch1,-4.529887199401856,0.1831603050231933,4.611072063446045,4.620221138000488,0.6533340215682983,1.076358437538147,0.7674757242202759,0.59416264295578,0.4347825944423675,1.0,1.934540748596192,0.0,0.0,3.3177599906921387,0.4132522344589233,0.0,1.0,0.0,0.0,3.0,10.0,3.0,3.0,0.176499992609024,0.169610396027565,-4.529887199401856
JMFWYHUSOJHZJI-UHFFFAOYSA-O,JMFWYHUSOJHZJI,O=C(C[NH+]1CCSC1=NCc1ccccc1)c1ccc(Cl)cc1,geom_drugs,True,batch1,-5.439887046813965,0.2591830790042877,2.4611761569976807,3.332880735397339,1.8421417474746704,1.089519739151001,1.0,1.0,0.6086956262588501,0.0,2.1931331157684326,0.0,0.0182433240115642,5.086135387420654,0.1227164417505264,0.0887943431735038,0.7991740107536316,0.0,0.0,5.0,18.0,3.0,0.0,0.0,0.1770622730255127,-5.439887046813965
JMKHKWKYMFPEMA-UHFFFAOYSA-N,JMKHKWKYMFPEMA,COc1ccc(Nc2nnc(SCC(=O)N3CCCC3)s2)cc1,geom_drugs,True,batch1,-5.668997287750244,0.2413844168186187,2.1087026596069336,3.2481656074523926,2.701876163482666,1.0730609893798828,1.0,0.6979365348815918,0.6086956262588501,1.0,1.9238622188568115,0.0,0.0,2.218217134475708,0.3968866467475891,0.0,1.0,0.0,0.0,9.0,14.0,5.0,2.0,0.1020833328366279,0.229337528347969,-5.668997287750244
JMOSJDHJBCFLBG-UHFFFAOYSA-N,JMOSJDHJBCFLBG,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC2)n1,geom_drugs,True,batch1,-4.4522881507873535,0.2443046569824218,4.283675670623779,5.193630695343018,2.6427202224731445,1.0594981908798218,0.9698625802993774,0.6979365348815918,0.47826087474823,0.0,2.1925511360168457,0.0,1.1758220352930948e-05,9.100582122802734,0.0,0.1417637020349502,0.2234721034765243,0.0,0.0,8.0,13.0,4.0,0.0,0.1518095284700393,0.2523007988929748,-4.4522881507873535
JNANFNHQVQSCER-RMKNXTFCSA-N,JNANFNHQVQSCER,O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.31765079498291,0.2491646409034729,0.8819124102592468,1.9445165395736688,3.3811495304107666,1.0560287237167358,1.0,1.0,0.6521739363670349,1.0,1.904232263565064,0.0,0.0159928873181343,5.588437557220459,0.0,0.1331464946269989,0.91841858625412,0.0,0.0,9.0,24.0,3.0,1.0,0.0,0.1880724728107452,-5.31765079498291
JNBFSYVGHCVDEP-UHFFFAOYSA-N,JNBFSYVGHCVDEP,CC(C)CCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1,geom_drugs,True,batch1,-4.0225019454956055,0.1647348403930664,5.224552154541016,5.693767547607422,0.9994240403175354,1.0758136510849,0.6937139630317688,0.520400881767273,0.3913043439388275,1.0,2.000750064849853,0.0,0.0,3.2360589504241943,0.4814681112766266,0.0,0.6956971287727356,0.0,0.0,1.0,9.0,3.0,1.0,0.176499992609024,0.2363489121198654,-4.0225019454956055
JNCYVQMJFZNWNC-UHFFFAOYSA-N,JNCYVQMJFZNWNC,CN1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1,geom_drugs,True,batch1,-5.708409786224365,0.2940805554389953,2.2693631649017334,1.035893797874451,1.799005150794983,1.0362436771392822,1.0,1.0,0.6521739363670349,0.0,2.18715238571167,0.0,0.0914831012487411,4.436827182769775,0.3934288322925567,0.1341005116701126,0.3328239619731903,0.0,0.0,6.0,23.0,3.0,3.0,0.0230000000447034,0.1421476155519485,-5.708409786224365
JNGIRKBXQIQSAT-UHFFFAOYSA-N,JNGIRKBXQIQSAT,Cc1ccnc(N2CCC(C(=O)NC3CCCCCC3)CC2)n1,geom_drugs,True,batch1,-5.360607624053955,0.250434398651123,1.1005011796951294,2.516359329223633,3.278361558914185,1.1253046989440918,1.0,1.0,0.739130437374115,0.0,2.1306426525115967,0.0,0.0,2.1256532669067383,0.5219928622245789,0.0,0.8279392123222351,0.0,0.0,5.0,23.0,5.0,2.0,0.0,0.1451048851013183,-5.360607624053955
JNSGEOLFCSUFAU-UHFFFAOYSA-N,JNSGEOLFCSUFAU,CN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1,geom_drugs,True,batch1,-5.6961870193481445,0.2951402068138122,2.005605936050415,1.1315430402755735,2.18705415725708,1.003928303718567,1.0,0.9711086750030518,0.695652186870575,0.0,2.188074827194214,0.0,0.0884762331843376,4.514791011810303,0.3567588031291961,0.1363060623407364,0.847190260887146,0.0,0.0,5.0,19.0,5.0,2.0,0.0,0.1881087124347686,-5.6961870193481445
JNSIUWSKJZOEMU-UHFFFAOYSA-N,JNSIUWSKJZOEMU,Nc1cc(N)nc(SCC(=O)NNC(=O)Cc2ccccc2)n1,geom_drugs,True,batch1,-4.966715335845947,0.2435099631547927,0.7485144138336182,2.400808334350586,3.181696653366089,1.0265233516693115,1.0,0.7457547783851624,0.6086956262588501,1.0,1.989911198616028,0.0,0.0,2.439238309860229,0.9742598533630372,0.0,0.942183792591095,0.0,0.0,6.0,14.0,5.0,1.0,0.7918750047683716,0.2056396454572677,-4.966715335845947
JNZCJUVBCMGZDP-UHFFFAOYSA-N,JNZCJUVBCMGZDP,O=C(Nc1ccc(Cl)cc1)C(c1ccccc1)N1CCOCC1,geom_drugs,True,batch1,-3.89285945892334,0.2034357339143753,5.27706241607666,6.088911056518555,1.5249820947647097,1.0654337406158447,0.807250440120697,0.7457547783851624,0.3913043439388275,0.0,2.2555594444274902,0.0,0.0,6.161576747894287,0.1345890760421753,0.0,0.5363609790802002,0.0,0.0,2.0,13.0,1.0,0.0,0.0,0.1765539646148681,-3.89285945892334
JODNHSRKJYNRNQ-UHFFFAOYSA-N,JODNHSRKJYNRNQ,Cc1ccc(/C(N)=N/OC(=O)COc2ccc(Cl)c(C)c2)cc1,geom_drugs,True,batch1,-4.723738670349121,0.2392697185277938,4.70846700668335,4.795288562774658,1.6009172201156616,1.0530753135681152,0.9465764760971068,0.7716982960700989,0.4347825944423675,0.0,2.25344181060791,0.0,0.0011928166495636,6.622915267944336,0.2292571812868118,0.0446364879608154,0.6848426461219788,0.0,0.0,3.0,15.0,2.0,1.0,0.0927333310246467,0.391200304031372,-4.723738670349121
JOMGFWWPAHEISO-UHFFFAOYSA-O,JOMGFWWPAHEISO,CCOC(=O)C1CC[NH+](Cc2cn[nH]c2-c2ccccc2)CC1,geom_drugs,True,batch1,-4.700571537017822,0.242427259683609,5.027633666992188,4.369711399078369,-0.2360010743141174,1.0855053663253784,0.9943947792053224,0.8195165395736694,0.47826087474823,1.0,1.9319720268249512,0.0,0.0061478214338421,6.392840385437012,0.4971534013748169,0.0786223039031028,0.5506895780563354,0.0,0.0,7.0,15.0,2.0,1.0,0.0,0.1429417431354522,-4.700571537017822
JOOITGNDMHFLJI-UHFFFAOYSA-N,JOOITGNDMHFLJI,CN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,geom_drugs,True,batch1,-4.531867027282715,0.2666736245155334,3.0413317680358887,4.151217937469482,2.173394203186035,1.0871684551239014,1.0,1.0,0.5652173757553101,0.0,2.29675555229187,0.0,0.034775722771883,2.3685169219970703,0.0,0.0826742127537727,1.0,0.0,0.0,7.0,25.0,3.0,1.0,0.0,0.1729780584573745,-4.531867027282715
JOPNHSIHFSZJMB-UHFFFAOYSA-N,JOPNHSIHFSZJMB,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1cccnc1,geom_drugs,True,batch1,-4.787092685699463,0.2323677092790603,4.251633167266846,4.7819647789001465,1.705287218093872,0.9855770468711852,0.9053905010223388,0.7676295638084412,0.47826087474823,1.0,1.8813416957855225,0.0,0.0192693676799535,5.124648094177246,0.5680508613586426,0.0486467182636261,0.8094742894172668,1.0,0.3940669298171997,4.0,13.0,2.0,4.0,0.1926111131906509,0.1280000507831573,-4.787092685699463
JOQGMNRZOBGFFY-UHFFFAOYSA-N,JOQGMNRZOBGFFY,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1C,geom_drugs,True,batch1,-5.89378023147583,0.3091204762458801,0.7396289110183716,2.1080756187438965,3.345824956893921,1.0903799533843994,1.0,1.0,0.739130437374115,0.0,2.2317545413970947,0.0,0.1292555034160614,3.445183038711548,0.5902709364891052,0.1312127113342285,1.0,0.0,0.0,4.0,25.0,4.0,2.0,0.0,0.1399106830358505,-5.89378023147583
JOUSNILLSQTPJG-UHFFFAOYSA-N,JOUSNILLSQTPJG,CCCC12CN3CC(C)(CN(C1)C3c1ccc([N+](=O)[O-])o1)C2=O,geom_drugs,True,batch1,-5.583343505859375,0.264933705329895,3.2765345573425293,3.999541997909546,1.7480462789535522,1.0247454643249512,1.0,0.7457547783851624,0.6086956262588501,1.0,1.8318266868591309,0.0,0.0473415292799472,3.181988000869751,0.0,0.0946907326579094,0.123511828482151,0.0,0.0,7.0,14.0,6.0,1.0,0.2832857072353363,0.1468901187181472,-5.583343505859375
JOVMLRHBGTZHHU-LICLKQGHSA-N,JOVMLRHBGTZHHU,C=CCc1c(C)nc(C)nc1N/N=C/c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch1,-4.792330265045166,0.2436993420124054,2.1122043132781982,3.315052032470703,2.147887706756592,1.0237419605255127,1.0,0.7935730814933777,0.6086956262588501,1.0,2.047937154769897,0.0,0.0,2.4271349906921387,0.6081156730651855,0.0,0.812835693359375,0.0,0.0,6.0,14.0,5.0,0.0,0.3965476155281067,0.132907748222351,-4.792330265045166
JOXPLGCRWZUYSK-UHFFFAOYSA-N,JOXPLGCRWZUYSK,COc1ccc(CNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1,geom_drugs,True,batch1,-5.131547927856445,0.2516699135303497,0.6681607365608215,1.8470337390899656,2.988037109375,1.0640573501586914,1.0,0.9670400023460388,0.6086956262588501,0.0,2.167752742767334,0.0,0.0,6.481128215789795,0.1677974462509155,0.0,0.4543173909187317,1.0,0.6836441159248352,6.0,17.0,2.0,3.0,0.1858333349227905,0.3364444375038147,-5.131547927856445
JPDTZFRWXJQCRS-UHFFFAOYSA-N,JPDTZFRWXJQCRS,Nc1cc(N)nc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1,geom_drugs,True,batch1,-4.096363067626953,0.2587334513664245,3.769032001495361,3.2483668327331543,0.489679217338562,0.975369155406952,1.0,0.5682191252708435,0.52173912525177,0.0,2.2534339427948,0.0,0.0,5.853199005126953,0.7817846536636353,0.0,1.0,3.0,2.973628759384156,11.0,9.0,4.0,4.0,0.6101666688919067,0.5183480381965637,-4.096363067626953
JPKYVWIOAUHMDB-UHFFFAOYSA-N,JPKYVWIOAUHMDB,CCC(C)(C)n1nnnc1C(c1ccccn1)N1CCCCC1,geom_drugs,True,batch1,-3.227095365524292,0.2220734655857086,4.713076591491699,4.385507583618164,0.6704481840133667,1.1127742528915403,0.8687461018562317,0.7457547783851624,0.4347825944423675,1.0,2.031493663787842,0.0,0.0317932330071926,5.570855140686035,0.4014897644519806,0.1296050548553466,0.3892560005187988,0.0,0.0,8.0,13.0,2.0,1.0,0.0,0.1337998658418655,-3.227095365524292
JPRKCHDIHWKMEU-UHFFFAOYSA-N,JPRKCHDIHWKMEU,CC1CN(CCCCOc2ccc3ccccc3c2)CC(C)O1,geom_drugs,True,batch1,-5.281503200531006,0.2560345530509949,0.8922864198684692,2.5977907180786133,2.8456361293792725,1.1270824670791626,1.0,1.0,0.6521739363670349,0.0,2.299230575561523,0.0,0.012484086677432,5.7693586349487305,0.2137937992811203,0.1300609558820724,0.554161787033081,0.0,0.0,7.0,26.0,2.0,2.0,0.0,0.424391359090805,-5.281503200531006
JQDFMCSUKNAZNP-UHFFFAOYSA-N,JQDFMCSUKNAZNP,O=C(NNc1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,-6.416830539703369,0.2534493803977966,3.8003361225128174,2.687585592269897,1.8110700845718384,1.027440905570984,1.0,1.0,0.5652173757553101,0.0,2.237786054611206,0.0,0.0,6.796164989471436,0.8261868357658386,0.0,0.3827963769435882,0.0,0.0,10.0,27.0,2.0,0.0,0.1348333358764648,0.6228048801422119,-6.416830539703369
JQDKAJXLSPUJLB-UHFFFAOYSA-N,JQDKAJXLSPUJLB,CCCCC(CC)C(=O)Nc1ccc(Nc2ccccc2)cc1,geom_drugs,True,batch1,-5.0031914710998535,0.2403630763292312,0.6567324995994568,1.6664386987686155,3.3708999156951904,1.13293194770813,1.0,0.8195165395736694,0.52173912525177,1.0,1.921136498451233,0.0,0.0,2.863743305206299,0.5968858599662781,0.0,0.6935986876487732,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1954249888658523,-5.0031914710998535
JQIMYISFGQJWOB-UHFFFAOYSA-N,JQIMYISFGQJWOB,COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1OC,geom_drugs,True,batch1,-5.661943435668945,0.2557679414749145,4.1288251876831055,4.831557750701904,2.475963592529297,1.1436846256256104,1.0,1.0,0.5652173757553101,0.0,2.260925054550171,0.0,0.0121938036754727,5.679008960723877,0.1217423006892204,0.1133461892604827,0.2371795326471328,0.0,0.0,5.0,28.0,3.0,2.0,0.0,0.1502557098865509,-5.661943435668945
JQYDSAVYMCXYTA-UHFFFAOYSA-N,JQYDSAVYMCXYTA,FC(F)(F)c1cccc(N2CCN(CC3CC=CCC3)CC2)c1,geom_drugs,True,batch1,-6.203660488128662,0.267979234457016,0.5203905701637268,1.8333277702331543,3.0600244998931885,1.067698955535889,1.0,1.0,0.6521739363670349,0.0,2.245911359786988,0.0,0.0365124158561229,2.1015396118164062,0.5218297839164734,0.0493681840598583,1.0,0.0,0.0,9.0,29.0,2.0,2.0,0.0,0.203890174627304,-6.203660488128662
JREFAXSHEICACK-UHFFFAOYSA-N,JREFAXSHEICACK,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccnc1,geom_drugs,True,batch1,-5.353633880615234,0.2527593672275543,3.797873497009277,4.042823314666748,1.1766149997711182,1.041146993637085,1.0,0.9970521926879884,0.5652173757553101,2.0,1.7358769178390503,0.0,0.0446929410099983,3.0829861164093018,0.5313192009925842,0.0448461882770061,0.8335561156272888,0.0,0.0,8.0,20.0,3.0,3.0,0.0829000025987625,0.2939605116844177,-5.353633880615234
JRLPLTUDAVCZJS-UHFFFAOYSA-N,JRLPLTUDAVCZJS,NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1,geom_drugs,True,batch1,-7.04373836517334,0.2424076944589615,1.327772617340088,1.812252163887024,2.799729347229004,1.0459641218185425,1.0,0.9929835200309752,0.6521739363670349,1.0,1.7851548194885254,0.0,0.0,5.419015407562256,0.2096818834543228,0.0,0.4810849726200104,0.0,0.0,3.0,18.0,2.0,2.0,0.1614666730165481,0.4062492549419403,-7.04373836517334
JRLXFBNZRDUMBO-UHFFFAOYSA-N,JRLXFBNZRDUMBO,COc1ccc(OC)c(NC(=O)C2CC(=O)n3ncnc3N2)c1,geom_drugs,True,batch1,-6.397578239440918,0.2509617507457733,4.306375026702881,3.618886232376098,0.6524505019187927,0.961491048336029,1.0,0.5463443398475647,0.5652173757553101,1.0,1.8049193620681765,0.0,0.0,2.658250093460083,0.0,0.0,0.5678936839103699,1.0,0.2475855350494384,6.0,10.0,7.0,3.0,0.6140555739402771,0.1572333872318267,-6.397578239440918
JRQWPSDRRXDASL-UHFFFAOYSA-N,JRQWPSDRRXDASL,COc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1,geom_drugs,True,batch1,-6.077516078948975,0.251081258058548,2.747477054595948,3.764112949371338,2.466050863265991,1.0846738815307615,1.0,1.0,0.6086956262588501,0.0,2.2205820083618164,0.0,0.0,4.851550579071045,0.2786157727241516,0.0,0.757777750492096,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.1866544783115387,-6.077516078948975
JRTDMSBYLHMMGH-UHFFFAOYSA-N,JRTDMSBYLHMMGH,Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1,geom_drugs,True,batch1,-6.090123653411865,0.2810110449790954,1.686453104019165,2.8647422790527344,2.0510478019714355,1.080286741256714,1.0,1.0,0.695652186870575,1.0,1.97696852684021,0.0,0.0884958803653717,4.527600765228272,0.6888043880462646,0.1374949067831039,0.4068383276462555,0.0,0.0,10.0,23.0,4.0,3.0,0.0,0.1418564915657043,-6.090123653411865
JSCOQLMZWXEAQV-UHFFFAOYSA-N,JSCOQLMZWXEAQV,COc1cccc(CC(=O)Nc2ccccc2N2CCCC2)c1,geom_drugs,True,batch1,-5.178946971893311,0.2516163885593414,3.675487756729126,3.472771406173706,2.0588138103485107,1.0656343698501587,1.0,0.8973469734191895,0.52173912525177,0.0,2.2201366424560547,0.0,0.0,2.8945233821868896,0.5739091634750366,0.0,0.7374457716941833,0.0,0.0,6.0,18.0,3.0,3.0,0.0,0.1747415363788604,-5.178946971893311
JSFLKVPIMOJFEW-JQIJEIRASA-N,JSFLKVPIMOJFEW,CCCOC(=O)/C(C(N)=NCc1ccccc1)=C(\O)OCCC,geom_drugs,True,batch1,-3.627967596054077,0.2373555600643158,4.229545593261719,4.062923908233643,0.8798093199729919,1.10334050655365,0.9531018137931824,0.6979365348815918,0.47826087474823,1.0,1.7897629737854004,0.0,0.0185831598937511,4.159668445587158,0.0,0.0467887967824935,0.9204256534576416,0.0,0.0,8.0,14.0,4.0,2.0,0.379333347082138,0.3133528232574463,-3.627967596054077
JSOHNHBDVGATFA-UHFFFAOYSA-O,JSOHNHBDVGATFA,O=C(Nc1cccc(Cl)c1)N1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.694936752319336,0.2854874730110168,1.8263520002365112,2.895224571228028,2.830380439758301,1.0803440809249878,1.0,1.0,0.6521739363670349,0.0,2.306286573410034,0.0,0.0762244537472724,3.3844265937805176,0.4645560681819916,0.0768753737211227,0.5605672001838684,0.0,0.0,5.0,23.0,4.0,2.0,0.0,0.1440977752208709,-5.694936752319336
JSOZTTOQNKCKCG-UHFFFAOYSA-O,JSOZTTOQNKCKCG,O=C(CC[NH+](CCO)Cc1ccccc1)Nc1ccc(Br)cc1,geom_drugs,True,batch1,-6.167157173156738,0.2434520721435547,4.675508499145508,4.129302024841309,0.6191385984420776,1.1246165037155151,1.0,1.0,0.52173912525177,2.0,1.8580366373062127,0.0,0.0289125405251979,4.856778144836426,0.1020528376102447,0.1148527562618255,0.3116060495376587,0.0,0.0,5.0,22.0,1.0,2.0,0.0,0.3100233078002929,-6.167157173156738
JTAITUFLRFKVAU-UHFFFAOYSA-N,JTAITUFLRFKVAU,CC(C)(C)C(=O)NC(=S)Nc1ccc(Cc2ccncc2)cc1,geom_drugs,True,batch1,-5.721771240234375,0.2408362478017807,2.2457594871521,3.397644281387329,2.7980451583862305,1.0964587926864624,1.0,1.0,0.6086956262588501,1.0,1.945049524307251,0.0,0.0,7.103686809539795,0.139729306101799,0.0,0.5732367038726807,0.0,0.0,3.0,22.0,2.0,0.0,0.0,0.3274686634540558,-5.721771240234375
JTJYSWCGATUTFK-UHFFFAOYSA-O,JTJYSWCGATUTFK,COc1ccc2[nH]c(C)c(CC[NH+]3CCC(=O)C(C)C3C)c2c1,geom_drugs,True,batch1,-6.005555629730225,0.2405840456485748,4.152034282684326,4.6458258628845215,2.0555827617645264,1.1220358610153198,1.0,0.94516521692276,0.52173912525177,1.0,1.7860276699066162,0.0,0.0002562472654972,7.825183391571045,0.2460896223783493,0.1077286303043365,0.4753943085670471,0.0,0.0,6.0,18.0,2.0,2.0,0.0,0.1396963745355606,-6.005555629730225
JTNKUTNKSGQTCO-UHFFFAOYSA-N,JTNKUTNKSGQTCO,CCN(CC)CC(=O)NCc1cc(-c2ccc(OC)cc2)no1,geom_drugs,True,batch1,-5.252460956573486,0.251093715429306,0.8767421841621399,1.0847086906433103,2.6168336868286133,1.0911540985107422,1.0,0.8973469734191895,0.6086956262588501,1.0,2.0751888751983643,0.0,0.0225649233907461,5.221433162689209,0.0,0.1253477483987808,0.7955386638641357,0.0,0.0,6.0,18.0,5.0,2.0,0.1055555567145347,0.1264499574899673,-5.252460956573486
JTUQXGZRVLWBCR-UHFFFAOYSA-O,JTUQXGZRVLWBCR,CC(COc1ccccc1Cc1ccccc1)[NH+]1CCCCC1,geom_drugs,True,batch1,-4.715550422668457,0.2411964386701584,4.417572498321533,5.065165519714356,2.55224871635437,1.1452616453170776,1.0,1.0,0.47826087474823,1.0,1.831998944282532,0.0,0.0020583067089319,6.857075214385986,0.0292519498616457,0.116580381989479,0.8757342100143433,0.0,0.0,4.0,20.0,0.0,1.0,0.0,0.1411006152629852,-4.715550422668457
JTVROUJNGJVMLQ-UHFFFAOYSA-N,JTVROUJNGJVMLQ,CCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N,geom_drugs,True,batch1,-4.664491653442383,0.2537195682525635,3.801297903060913,4.938190460205078,2.2213590145111084,1.0517562627792358,1.0,0.8714034557342529,0.52173912525177,0.0,2.201433658599853,0.0,0.003499109763652,5.983251571655273,0.2424851059913635,0.0485346391797065,0.6217677593231201,0.0,0.0,7.0,17.0,3.0,2.0,0.1500999927520752,0.2678983211517334,-4.664491653442383
JTWXKHIJGBUPQY-UHFFFAOYSA-N,JTWXKHIJGBUPQY,CC(=O)N1CCN(CC(=O)Nc2ccc(SC(F)F)cc2)CC1,geom_drugs,True,batch1,-5.629609107971191,0.3004609048366546,0.7851458787918091,1.6320406198501587,3.291921854019165,1.0578351020812988,1.0,1.0,0.695652186870575,0.0,2.3016343116760254,0.0,0.1079198718070983,2.709981918334961,0.6657038331031799,0.1145966351032257,1.0,0.0,0.0,6.0,24.0,4.0,3.0,0.0,0.1782051473855972,-5.629609107971191
JTYDEOVBLYSWDA-UHFFFAOYSA-N,JTYDEOVBLYSWDA,COc1ccc(Cl)cc1NC(=O)CSc1nnc(C)c(=O)n1N,geom_drugs,True,batch1,-5.940643787384033,0.2216382622718811,4.1866960525512695,5.111483097076416,3.1329596042633057,1.0320574045181274,0.9139201045036316,0.47258260846138,0.47826087474823,1.0,1.7840532064437866,0.0,0.0,1.6479507684707642,0.4189777076244354,0.0,0.8500733375549316,0.0,0.0,2.0,9.0,5.0,1.0,0.5430208444595337,0.206739068031311,-5.940643787384033
JUBNVWGVNWIXMB-SJORKVTESA-N,JUBNVWGVNWIXMB,CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1,geom_drugs,True,batch1,-5.569797515869141,0.3084467351436615,2.052886486053467,3.3819074630737305,2.299065589904785,1.1519140005111694,1.0,1.0,0.739130437374115,0.0,2.193485975265503,0.0,0.1293710619211197,3.1720974445343018,0.7018043994903564,0.1293962448835373,1.0,0.0,0.0,7.0,25.0,3.0,1.0,0.0,0.2308343648910522,-5.569797515869141
JUFMPFXTTABSMC-UHFFFAOYSA-N,JUFMPFXTTABSMC,CCC(=O)Nc1ccc(N/C(N)=N/c2nc(C)cc(C)n2)cc1,geom_drugs,True,batch1,-4.504784107208252,0.2426834851503372,1.8109930753707888,3.0941052436828613,2.3714370727539062,1.0404587984085083,1.0,0.7676295638084412,0.6086956262588501,1.0,2.0691165924072266,0.0,0.0,5.187829971313477,0.3163798153400421,0.0,0.6185188293457031,0.0,0.0,5.0,13.0,5.0,3.0,0.5391666889190674,0.0895056948065757,-4.504784107208252
JUJFKRVAWMOIQY-UHFFFAOYSA-N,JUJFKRVAWMOIQY,Cc1c(C)c2cc(Cl)c(O)c(CN3CCN(C)CC3)c2oc1=O,geom_drugs,True,batch1,-5.076407432556152,0.2501319348812103,4.20482349395752,4.540627479553223,1.6582461595535278,1.0761003494262695,1.0,0.9192217588424684,0.52173912525177,1.0,2.0710041522979736,0.0,0.0196299795061349,4.86002254486084,0.2469564825296402,0.0781886056065559,0.8300058841705322,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.2315974086523056,-5.076407432556152
JUJXNEMLGLBFHE-UHFFFAOYSA-N,JUJXNEMLGLBFHE,Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C)c1,geom_drugs,True,batch1,-3.00303053855896,0.1440179497003555,6.4490885734558105,6.962104797363281,2.4900832176208496,1.0908386707305908,0.5722878575325012,0.5722878575325012,0.260869562625885,0.0,2.2624733448028564,0.0,0.0,9.907011032104492,0.0,0.0,0.9393049478530884,0.0,0.0,0.0,11.0,0.0,0.0,0.0,0.4255840480327606,-3.00303053855896
JURXONPFVKNZJL-SJLPKXTDSA-N,JURXONPFVKNZJL,Cc1ccccc1[C@@H]1C(C#N)=C(N)S[C@H]1C(=O)c1ccccc1,geom_drugs,True,batch1,-5.529885768890381,0.2426003068685531,3.910079002380371,2.7909979820251465,1.7476937770843506,1.042064547538757,1.0,0.9670400023460388,0.5652173757553101,1.0,1.8563491106033323,0.0,0.0,2.0363152027130127,0.5618754029273987,0.0,0.6211993098258972,0.0,0.0,9.0,16.0,1.0,1.0,0.0382222235202789,0.2122806310653686,-5.529885768890381
JVAVLEGVDDSMOE-UHFFFAOYSA-N,JVAVLEGVDDSMOE,CCCCN(CCCC)CCNC(=O)CNC(=O)c1cccs1,geom_drugs,True,batch1,-4.400529861450195,0.2753160893917084,1.6215876340866089,2.9375195503234863,2.858986139297486,1.2019211053848269,1.0,0.8235852122306824,0.6086956262588501,0.0,2.247553825378418,0.0,0.0561163276433944,5.040102958679199,0.0,0.1308329701423645,1.0,1.0,0.294041097164154,5.0,17.0,5.0,3.0,0.0240000002086162,0.1563353240489959,-4.400529861450195
JVFUNOJJRFQCJP-UHFFFAOYSA-O,JVFUNOJJRFQCJP,C=CC[NH2+]CCCOc1ccc(C(C)(C)c2ccccc2)cc1,geom_drugs,True,batch1,-4.730973720550537,0.2567820250988006,1.376468539237976,1.87400221824646,3.201984405517578,1.164759874343872,1.0,1.0,0.6086956262588501,0.0,2.240648031234741,0.0,0.0146999703720211,5.747929096221924,0.0,0.149004727602005,0.6425343751907349,0.0,0.0,6.0,27.0,2.0,2.0,0.0,0.1373746395111084,-4.730973720550537
JVTQBOKRHXHJBV-UHFFFAOYSA-N,JVTQBOKRHXHJBV,Cn1nc(C(=O)NCCN2CCOCC2)c2ccccc2c1=O,geom_drugs,True,batch1,-4.159818649291992,0.2638358175754547,2.338499069213867,3.6202392578125,2.2791173458099365,1.0322580337524414,1.0,1.0,0.6521739363670349,0.0,2.2800087928771973,0.0,0.0237549189478158,0.6456724405288696,0.9453129768371582,0.1213813051581382,1.0,0.0,0.0,5.0,22.0,5.0,3.0,0.1959523856639862,0.1392186135053634,-4.159818649291992
JVUSJLAVYNYOBV-UHFFFAOYSA-N,JVUSJLAVYNYOBV,CCCCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12,geom_drugs,True,batch1,-4.434512138366699,0.2443285137414932,4.751743316650391,5.972208023071289,2.502931833267212,1.093276023864746,1.0,1.0,0.4347825944423675,1.0,1.7652908563613892,0.0,0.0076258261688053,5.5718674659729,0.0,0.0622480101883411,0.5372669696807861,0.0,0.0,9.0,22.0,1.0,1.0,0.0,0.2882634699344635,-4.434512138366699
JVVSNXHYKCDIRV-UHFFFAOYSA-N,JVVSNXHYKCDIRV,CNC(=S)N1C2CCCC1CC(NC(=O)c1ccc(F)cc1)C2,geom_drugs,True,batch1,-6.132509231567383,0.2410825937986374,0.6990358233451843,1.5497524738311768,3.4130282402038574,1.0846165418624878,1.0,1.0,0.782608687877655,1.0,1.905250668525696,0.0,0.0,2.006367921829224,0.6234184503555298,0.0,1.0,0.0,0.0,9.0,27.0,4.0,3.0,0.0,0.1506138741970062,-6.132509231567383
JWFMXPSDVRMODA-OVCLIPMQSA-N,JWFMXPSDVRMODA,O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1ccc(O)c(O)c1,geom_drugs,True,batch1,-5.568368911743164,0.2383480966091156,0.4373701512813568,2.04891037940979,3.2160377502441406,0.9780645370483398,1.0,0.9151530861854552,0.739130437374115,2.0,1.8056050539016724,0.0,0.0,4.34177827835083,0.6680473685264587,0.0,0.6801782846450806,0.0,0.0,2.0,15.0,5.0,1.0,0.62520831823349,0.2006811946630478,-5.568368911743164
JWIBXKAKAHEKEY-UHFFFAOYSA-N,JWIBXKAKAHEKEY,CC(C)CCN(C(=S)Nc1cccc(F)c1)C(C)c1cccs1,geom_drugs,True,batch1,-3.851567268371582,0.2184457182884216,5.121508121490479,4.755217552185059,0.2706139087677002,1.1551828384399414,0.872934877872467,0.7238799929618835,0.3913043439388275,0.0,2.161369562149048,0.0,0.0,4.88691520690918,0.4936678111553192,0.0,0.8249879479408264,0.0,0.0,6.0,15.0,1.0,2.0,0.0,0.3718883693218231,-3.851567268371582
JWOPTCJECRDMQB-CXUHLZMHSA-N,JWOPTCJECRDMQB,COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])cc(OC)c1O,geom_drugs,True,batch1,-5.736164093017578,0.2575682699680328,2.1700031757354736,1.6629992723464966,2.5878734588623047,0.9838566184043884,1.0,0.9929835200309752,0.695652186870575,0.0,2.2587814331054688,0.0,0.0,2.4680044651031494,0.0,0.0,0.4791715741157532,0.0,0.0,3.0,18.0,5.0,0.0,0.4814583361148834,0.4037236273288727,-5.736164093017578
JWQGLKZVWMCDFO-UHFFFAOYSA-N,JWQGLKZVWMCDFO,CCOc1cccc(C(=O)Nc2ccc(N(CC)CC)cc2)c1,geom_drugs,True,batch1,-5.180244445800781,0.2407044470310211,2.157345771789551,3.4624440670013428,3.289490938186645,1.1041719913482666,1.0,1.0,0.6521739363670349,1.0,2.071895360946656,0.0,0.0,4.5946197509765625,0.0,0.0,0.1808994114398956,0.0,0.0,9.0,22.0,3.0,1.0,0.0,0.1244645714759826,-5.180244445800781
JWSMUCYAEBDXHW-UHFFFAOYSA-N,JWSMUCYAEBDXHW,CC(C)N1CCN(Cc2ccc3c(c2)OCCO3)CC1CCO,geom_drugs,True,batch1,-6.476693153381348,0.2893245220184326,2.659542322158813,3.356464147567749,1.866669774055481,1.128487467765808,1.0,1.0,0.6086956262588501,1.0,1.791352391242981,0.0,0.1087140813469886,3.1175615787506104,0.6306291818618774,0.1088989451527595,1.0,0.0,0.0,5.0,24.0,3.0,4.0,0.0,0.0935863032937049,-6.476693153381348
JWVHJNPNQVWKBX-UHFFFAOYSA-O,JWVHJNPNQVWKBX,COc1ccc(C[NH2+]Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc1,geom_drugs,True,batch1,-5.382668972015381,0.2713916301727295,3.408283472061157,4.477634429931641,2.525545597076416,0.9901362061500548,1.0,0.8973469734191895,0.47826087474823,0.0,2.2407116889953613,0.0,0.0324404500424861,5.076898574829102,0.1219510212540626,0.1565288454294204,0.190302699804306,0.0,0.0,4.0,18.0,2.0,3.0,0.1306666731834411,0.1185570284724235,-5.382668972015381
JWYJTAXJSRIYAS-UHFFFAOYSA-N,JWYJTAXJSRIYAS,O=C(Cc1ccccc1F)Nc1cc(Cl)ccc1N1CCCC1,geom_drugs,True,batch1,-2.8570024967193604,0.1696696132421493,5.225660800933838,4.15234375,0.5455211400985718,1.0481433868408203,0.6694557666778564,0.6079601049423218,0.3478260934352875,0.0,2.238287210464477,0.0,0.0,5.373617649078369,0.5650076270103455,0.0,0.4351902604103088,0.0,0.0,5.0,10.0,1.0,2.0,0.0,0.1874225586652755,-2.8570024967193604
JWZDCGYLIRCGIQ-UHFFFAOYSA-N,JWZDCGYLIRCGIQ,Cc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,geom_drugs,True,batch1,-5.452926635742188,0.250737726688385,2.87034273147583,1.8642994165420528,1.4339640140533447,1.1021075248718262,1.0,1.0,0.6521739363670349,0.0,2.1501805782318115,0.0,0.0,4.227730751037598,0.5641574263572693,0.0,0.2028777003288269,0.0,0.0,15.0,26.0,2.0,1.0,0.0,0.1515363007783889,-5.452926635742188
JWZHTJMCSZBAJI-UHFFFAOYSA-N,JWZHTJMCSZBAJI,S=C1NC2=C(CCCC2=C2SCCCS2)C(c2ccccc2)N1,geom_drugs,True,batch1,-4.974745750427246,0.1650410592555999,5.620030403137207,5.6351189613342285,1.1822431087493896,1.114552021026611,0.6979365348815918,0.6979365348815918,0.304347813129425,1.0,1.865124583244324,0.0,0.0,4.70527458190918,0.6474573016166687,0.0,0.6947543621063232,0.0,0.0,3.0,13.0,0.0,2.0,0.0,0.2948159575462341,-4.974745750427246
JXEKPIMBKKZNHI-UHFFFAOYSA-N,JXEKPIMBKKZNHI,COc1ccccc1NC(=S)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.862354755401611,0.2415094077587127,3.3086042404174805,4.193521976470947,2.8532254695892334,1.0689319372177124,1.0,1.0,0.6086956262588501,1.0,2.015324115753174,0.0,0.0,4.985274791717529,0.2821424901485443,0.0,0.4099097847938537,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1079037263989448,-5.862354755401611
JXERPFJWDKQVHB-UHFFFAOYSA-N,JXERPFJWDKQVHB,O=C1CC(Nc2cc(=O)[nH]c(=O)[nH]2)C(=O)N1c1ccccc1Cl,geom_drugs,True,batch1,-8.518387794494629,0.2552698254585266,2.1448974609375,1.7384319305419922,1.7961636781692505,0.9474982023239136,1.0,1.0,0.739130437374115,1.0,1.8438414335250848,0.0,0.0035652206279337,6.349064350128174,0.4832602441310882,0.042537122964859,0.1514646559953689,0.0,0.0,8.0,19.0,5.0,1.0,0.5742708444595337,0.1923161298036575,-8.518387794494629
JXFFAYKSRDPXQX-UHFFFAOYSA-N,JXFFAYKSRDPXQX,Cc1cccc(N2CCN(C(=S)NCc3ccco3)CC2)c1C,geom_drugs,True,batch1,-6.290379047393799,0.2406162321567535,3.2807743549346924,3.3088505268096924,1.5301740169525146,1.1101075410842896,1.0,1.0,0.6086956262588501,1.0,2.033921957015991,0.0,0.0,4.868319034576416,0.5431106090545654,0.0,0.760301947593689,0.0,0.0,6.0,28.0,2.0,2.0,0.0,0.1439533233642578,-6.290379047393799
JXQDGDGUFNMCTL-UHFFFAOYSA-N,JXQDGDGUFNMCTL,O=C(CN1CCCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,geom_drugs,True,batch1,-4.902338981628418,0.2542126774787903,4.012714862823486,4.953270435333252,2.4567837715148926,0.95326167345047,1.0,0.8754721879959106,0.47826087474823,1.0,2.014466047286988,0.0,0.0038227855693548,5.86469841003418,0.0906665921211242,0.0451179780066013,0.4180884957313537,0.0,0.0,6.0,19.0,3.0,2.0,0.0,0.197091206908226,-4.902338981628418
JXQQFRYHUCJKGN-UHFFFAOYSA-N,JXQQFRYHUCJKGN,O=C1CCCN2N=C(SCC(=O)Nc3cccc(Cl)c3)SC2=N1,geom_drugs,True,batch1,-5.646169185638428,0.2426149845123291,2.177208423614502,3.084686040878296,3.0072216987609863,1.041777729988098,1.0,0.7716982960700989,0.6521739363670349,1.0,1.935364842414856,0.0,0.0,2.949791431427002,0.6816042065620422,0.0,0.7033811807632446,0.0,0.0,2.0,15.0,5.0,0.0,0.1962500065565109,0.121935561299324,-5.646169185638428
JXTCBBRMDNXMEA-UHFFFAOYSA-N,JXTCBBRMDNXMEA,OC(c1ccc(F)cc1)C(CN1CCOCC1)c1ccccc1,geom_drugs,True,batch1,-5.502967834472656,0.2415302842855453,3.771202087402344,4.269585609436035,1.563730001449585,1.068272352218628,1.0,0.9970521926879884,0.52173912525177,1.0,1.894376873970032,0.0,0.0,5.275280475616455,0.0,0.0,0.2631663084030151,0.0,0.0,8.0,20.0,2.0,1.0,0.0,0.1802205145359039,-5.502967834472656
JYARMSNFYSFYHD-BMRADRMJSA-O,JYARMSNFYSFYHD,CCCCNC(=O)C1CC[NH+](C/C(C)=C/c2ccccc2)CC1,geom_drugs,True,batch1,-4.984675407409668,0.2910192310810089,2.070521831512451,3.0566771030426025,2.627910614013672,1.1891613006591797,1.0,1.0,0.695652186870575,0.0,2.186117172241211,0.0,0.0909552872180938,2.892693519592285,0.6206876635551453,0.0931282266974449,1.0,0.0,0.0,6.0,30.0,1.0,1.0,0.0,0.2089501321315765,-4.984675407409668
JYBFMCHYBOJBGL-UHFFFAOYSA-O,JYBFMCHYBOJBGL,C=CCc1ccc(OCCCCC[NH+]2CCOCC2)c(OC)c1,geom_drugs,True,batch1,-4.871238708496094,0.2781082093715668,1.393210530281067,1.2974481582641602,3.1291582584381104,1.1723010540008545,1.0,1.0,0.6521739363670349,0.0,2.2044198513031006,0.0,0.0621559023857116,4.867217063903809,0.5101683139801025,0.1245302706956863,1.0,0.0,0.0,11.0,30.0,2.0,3.0,0.0,0.1694250553846359,-4.871238708496094
JYESTGFNZLZVEM-UHFFFAOYSA-N,JYESTGFNZLZVEM,O=S(=O)(c1cc(F)ccc1F)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch1,-6.506995677947998,0.2972739338874817,1.0674524307250977,1.1244468688964844,2.7474677562713623,1.0716558694839478,1.0,1.0,0.739130437374115,0.0,2.278373956680298,0.0,0.1018845960497856,2.391129732131958,0.9249037504196168,0.1199900060892105,1.0,1.0,0.374054491519928,12.0,23.0,4.0,1.0,0.0,0.1771841496229171,-6.506995677947998
JYIYODBZPFADMC-RMKNXTFCSA-N,JYIYODBZPFADMC,O=C(/C=C/c1ccc(F)cc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.686233997344971,0.2500877678394317,0.9099379777908324,1.9829449653625488,3.155675888061523,1.0194694995880127,1.0,1.0,0.6086956262588501,1.0,1.7539738416671753,0.0,0.0135113289579749,5.789793491363525,0.0,0.1445222347974777,0.7109076380729675,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.3246592581272125,-5.686233997344971
JYMOBQLSSLRCRX-UHFFFAOYSA-N,JYMOBQLSSLRCRX,CCC(C)N1C(=S)SC(C)(C)C1N(O)C(=O)NC1CCCCC1,geom_drugs,True,batch1,-5.142969608306885,0.2576353847980499,3.817152261734009,4.120266914367676,1.2667105197906494,1.2080574035644531,1.0,0.9014156460762024,0.52173912525177,1.0,1.8869253396987915,0.0,0.0390696786344051,3.6985583305358887,0.3671436011791229,0.0415744930505752,1.0,0.0,0.0,13.0,20.0,4.0,0.0,0.0,0.1678351312875747,-5.142969608306885
JYTHHZBKYBVDOX-UHFFFAOYSA-N,JYTHHZBKYBVDOX,CCN(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.236086845397949,0.297057956457138,3.023965835571289,4.124212741851807,1.9809612035751345,1.1499067544937134,1.0,1.0,0.5652173757553101,0.0,2.267719030380249,0.0,0.1040369346737861,3.756385803222656,0.6505639553070068,0.1124082431197166,1.0,0.0,0.0,10.0,29.0,1.0,1.0,0.0,0.1408034265041351,-5.236086845397949
JYXKYRCFQFNEGR-UHFFFAOYSA-N,JYXKYRCFQFNEGR,CC(C)c1ccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)cc1,geom_drugs,True,batch1,-6.376138687133789,0.2501685917377472,0.3856974244117737,1.6195955276489258,3.307373285293579,1.1643871068954468,1.0,1.0,0.782608687877655,0.0,2.244497060775757,0.0,0.0,3.0933728218078613,0.0,0.0,0.7487549781799316,0.0,0.0,8.0,22.0,4.0,3.0,0.0,0.2573120892047882,-6.376138687133789
JYZOFQKVYYSUSF-UHFFFAOYSA-N,JYZOFQKVYYSUSF,Cc1cc(S(=O)(=O)N2CCN(c3ccccc3O)CC2)c(C)s1,geom_drugs,True,batch1,-5.892990589141846,0.2510502636432647,2.889954090118408,3.516796350479126,1.81644868850708,1.0860215425491333,1.0,1.0,0.5652173757553101,0.0,2.3089840412139893,0.0,0.0,3.215001583099365,0.0,0.0,0.6803747415542603,0.0,0.0,2.0,21.0,3.0,2.0,0.0085000004619359,0.1727616637945175,-5.892990589141846
JZHIXFGGSZLEKB-UHFFFAOYSA-O,JZHIXFGGSZLEKB,CCC(C)[NH2+]CCOc1ccc(C(C)(C)c2ccccc2)cc1,geom_drugs,True,batch1,-4.862531661987305,0.3056854903697967,1.4345483779907229,2.775855541229248,3.20974349975586,1.1826523542404177,1.0,1.0,0.6086956262588501,0.0,2.261915922164917,0.0,0.123510293662548,3.647844076156616,0.5063501000404358,0.1298611313104629,0.3588129878044128,0.0,0.0,8.0,22.0,2.0,2.0,0.0,0.1295936107635498,-4.862531661987305
JZIXSJLUBHNHOB-UHFFFAOYSA-N,JZIXSJLUBHNHOB,CCOc1ccc(NC2OC(C)C(O)C(O)C2O)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-4.979057312011719,0.2537455558776855,3.471956491470337,4.085026741027832,1.736161231994629,1.0230824947357178,1.0,0.8973469734191895,0.6086956262588501,0.0,2.3617959022521973,0.0,0.0,5.504030227661133,0.3504750430583954,0.0,0.8129456639289856,1.0,0.5229572653770447,9.0,18.0,5.0,5.0,0.6881481409072876,0.3048850893974304,-4.979057312011719
JZKHEQNVPMKGTA-UHFFFAOYSA-N,JZKHEQNVPMKGTA,Cc1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)n(C)n1,geom_drugs,True,batch1,-5.813047409057617,0.2523872554302215,3.21440052986145,2.800010919570923,1.3576875925064087,1.0463942289352417,1.0,1.0,0.6521739363670349,0.0,2.28309965133667,0.0,0.0,1.7762632369995115,0.3998430967330932,0.0,1.0,0.0,0.0,9.0,24.0,4.0,2.0,0.0,0.1465043723583221,-5.813047409057617
JZOUEJWRIHJPQQ-UHFFFAOYSA-N,JZOUEJWRIHJPQQ,CCOc1ccc2nc(NCCNC(=O)C3CC3)c(C)cc2c1,geom_drugs,True,batch1,-6.082774639129639,0.2311591506004333,2.947699546813965,3.69709062576294,2.9846205711364746,1.081433653831482,1.0,1.0,0.6086956262588501,2.0,1.5504066944122314,0.0,0.0,8.011054992675781,0.0,0.0,0.2730675041675567,0.0,0.0,4.0,22.0,2.0,2.0,0.0216666664928197,0.2600923478603363,-6.082774639129639
JZQNRPFMLZZUCF-UHFFFAOYSA-N,JZQNRPFMLZZUCF,CN1CCN(c2nc(-c3ccccc3)ncc2S(C)(=O)=O)CC1,geom_drugs,True,batch1,-5.635303020477295,0.2542789280414581,3.8346738815307617,2.8765311241149902,1.99744725227356,1.0568315982818604,0.9903261065483092,0.86733478307724,0.52173912525177,0.0,2.1885581016540527,0.0,0.0105808041989803,6.406370162963867,0.6177741885185242,0.1382749080657959,1.0,0.0,0.0,6.0,15.0,2.0,2.0,0.0355555564165115,0.1514519453048706,-5.635303020477295
JZTYHTZWVZOMLG-UHFFFAOYSA-N,JZTYHTZWVZOMLG,Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1C,geom_drugs,True,batch1,-5.971091270446777,0.2353859841823578,3.668460607528688,4.192821502685547,1.4435418844223022,1.0098638534545898,1.0,0.8973469734191895,0.52173912525177,2.0,1.8726731538772583,0.0,0.0013380864402279,6.671343803405762,0.2068304717540741,0.054431602358818,0.5006020665168762,0.0,0.0,7.0,18.0,3.0,2.0,0.4401666522026062,0.1671667098999023,-5.971091270446777
JZYMMPDVTZOLCE-ZHACJKMWSA-N,JZYMMPDVTZOLCE,C/C(=C\C(=O)c1ccc(Br)cc1)NNC(=O)c1ccc(O)cc1,geom_drugs,True,batch1,-4.689363956451416,0.2524769902229309,2.248690128326416,3.422192335128784,2.5705130100250244,1.0445305109024048,1.0,0.9711086750030518,0.6086956262588501,0.0,2.212411880493164,0.0,0.0,3.8899357318878174,0.872093141078949,0.0,0.7578092217445374,1.0,0.3799083232879638,7.0,19.0,4.0,1.0,0.2457333356142044,0.1885190308094024,-4.689363956451416
KAASKFOHIOEMKL-UHFFFAOYSA-N,KAASKFOHIOEMKL,O=C(NCCN1CCOCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-],geom_drugs,True,batch1,-6.226605415344238,0.2571843564510345,0.3928823173046112,1.5085982084274292,3.190801858901977,0.98689603805542,1.0,0.9711086750030518,0.739130437374115,0.0,2.25396466255188,0.0,0.0,1.563462495803833,0.6315755248069763,0.0,0.830165445804596,0.0,0.0,6.0,19.0,7.0,1.0,0.7915833592414856,0.0990063324570655,-6.226605415344238
KAAZGXDPUNNEFN-UHFFFAOYSA-N,KAAZGXDPUNNEFN,CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,geom_drugs,True,batch1,-4.051644325256348,0.2692348957061767,4.267531394958496,4.997384071350098,1.772774338722229,1.0719712972640991,1.0,0.8754721879959106,0.47826087474823,0.0,2.3467814922332764,0.0,0.0395965352654457,1.7207034826278689,0.2360372990369796,0.1368613392114639,0.5705192685127258,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1424349099397659,-4.051644325256348
KABFROZXSWTVJW-UHFFFAOYSA-N,KABFROZXSWTVJW,Cc1ccccc1NC(=O)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch1,-5.426480770111084,0.2594644427299499,3.3335628509521484,4.384114265441895,2.132096529006958,1.0730609893798828,1.0,0.9711086750030518,0.5652173757553101,0.0,2.1616153717041016,0.0,0.017955582588911,4.061385154724121,0.2038383781909942,0.0432304218411445,0.3170627355575561,0.0,0.0,7.0,19.0,3.0,1.0,0.0,0.1280868947505951,-5.426480770111084
KAJPVMULMSGINY-UHFFFAOYSA-N,KAJPVMULMSGINY,O=C(NCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1,geom_drugs,True,batch1,-5.639327049255371,0.2519114017486572,1.115284085273743,2.5134437084198,2.542118787765503,1.0574623346328735,1.0,1.0,0.695652186870575,0.0,2.336639881134033,0.0,0.0,3.128813982009888,0.0,0.0,0.701975405216217,0.0,0.0,4.0,23.0,5.0,1.0,0.0,0.1460559517145156,-5.639327049255371
KAVLQPKLORUJNG-UHFFFAOYSA-N,KAVLQPKLORUJNG,CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(N)s2)c1,geom_drugs,True,batch1,-5.709110736846924,0.2454177141189575,2.526259422302246,3.290419101715088,1.859535455703736,1.059211492538452,1.0,0.9929835200309752,0.6086956262588501,2.0,1.751208782196045,0.0,0.0301627181470394,1.86846387386322,0.358413964509964,0.0469861924648284,0.721852719783783,0.0,0.0,7.0,17.0,3.0,3.0,0.3371428549289703,0.2407014667987823,-5.709110736846924
KAWRECNOSIGRKM-UHFFFAOYSA-O,KAWRECNOSIGRKM,Cc1cc(C)cc(N2C(N)=NC([NH3+])=NC2c2cccc(Cl)c2)c1,geom_drugs,True,batch1,-3.288479804992676,0.2149390131235122,4.229583740234375,4.791664123535156,1.5113030672073364,1.0545949935913086,0.9316530227661132,0.520400881767273,0.47826087474823,2.0,2.014430284500122,0.0,0.0,3.455579996109009,0.3633448183536529,0.0,1.0,0.0,0.0,3.0,9.0,5.0,1.0,0.3603333234786987,0.192117229104042,-3.288479804992676
KAXDVQNOXGRPQB-XMHGGMMESA-N,KAXDVQNOXGRPQB,CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(C)CC1,geom_drugs,True,batch1,-4.154947757720947,0.2659264504909515,3.432943820953369,2.367922067642212,0.9890230894088744,1.1104803085327148,1.0,0.8017104268074036,0.5652173757553101,0.0,2.100249767303467,0.0,0.034034214913845,2.5033628940582275,0.5353200435638428,0.0384243801236152,0.6686869263648987,1.0,0.5167195200920105,5.0,18.0,6.0,3.0,0.0,0.4071080088615417,-4.154947757720947
KAYAJDTZYMKHKJ-UHFFFAOYSA-N,KAYAJDTZYMKHKJ,COC(=O)c1sc(N2CCN(c3ccc(Cl)cc3)CC2)nc1N,geom_drugs,True,batch1,-6.288491249084473,0.2551503777503967,0.3945741653442383,1.7479875087738037,3.2262887954711914,1.0554838180541992,1.0,1.0,0.695652186870575,1.0,1.7473671436309814,0.0,0.0292460024356842,4.566201686859131,0.7293017506599426,0.0466358512639999,0.4879736602306366,0.0,0.0,3.0,22.0,3.0,4.0,0.0974166691303253,0.1511296778917312,-6.288491249084473
KAZIDGJQPDRPEV-UHFFFAOYSA-O,KAZIDGJQPDRPEV,Cc1ccccc1C1(CC[NH+]2CCCCC2)CCOC(C)(C)C1,geom_drugs,True,batch1,-4.544740200042725,0.2902749180793762,4.252060413360596,4.39171314239502,1.0068131685256958,1.2062509059906006,1.0,1.0,0.47826087474823,1.0,1.720500349998474,0.0,0.1115959733724594,3.5192296504974365,0.7786321043968201,0.1144756227731704,1.0,0.0,0.0,8.0,24.0,1.0,2.0,0.0,0.1990694254636764,-4.544740200042725
KBBOFHBGZRFDGF-UHFFFAOYSA-N,KBBOFHBGZRFDGF,NC(=O)C1CCN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)CC1,geom_drugs,True,batch1,-5.005201816558838,0.2312921583652496,3.48789930343628,4.718562126159668,2.338275194168091,1.0763297080993652,1.0,0.8754721879959106,0.52173912525177,2.0,1.8098453283309937,0.0,0.0,7.251674175262451,0.0,0.0,0.2271915078163147,1.0,0.522706925868988,7.0,19.0,4.0,1.0,0.3564444482326507,0.1185010820627212,-5.005201816558838
KBHXJYVFXIBBSE-UHFFFAOYSA-O,KBHXJYVFXIBBSE,O=C1CN(C(=O)C[NH2+]Cc2cccc(Cl)c2)c2ccccc2N1,geom_drugs,True,batch1,-5.4643073081970215,0.2330134361982345,3.4317030906677246,3.581183195114136,1.1788753271102903,1.0344946384429932,1.0,1.0,0.5652173757553101,2.0,1.9331443309783936,0.0,0.0,5.780831813812256,0.6132357716560364,0.0,0.3142447769641876,0.0,0.0,9.0,19.0,3.0,1.0,0.060199998319149,0.1673268675804138,-5.4643073081970215
KBOTXFWOSCANGP-XSFVSMFZSA-N,KBOTXFWOSCANGP,CCN(CC)c1ccc(C(=O)N/N=C(\C)c2cccnc2)cc1,geom_drugs,True,batch1,-4.862088680267334,0.2511028051376343,3.0394632816314697,3.573115348815918,1.8544771671295168,1.0837563276290894,1.0,1.0,0.6086956262588501,0.0,2.220883846282959,0.0,0.0,3.983153581619263,0.3425760269165039,0.0,0.9135817885398864,0.0,0.0,9.0,22.0,4.0,1.0,0.0,0.2011658996343612,-4.862088680267334
KCBGYTVBYJSYJF-UHFFFAOYSA-N,KCBGYTVBYJSYJF,COCCC1=NN(c2nc3ccccc3s2)C(O)(C(F)(F)F)C1,geom_drugs,True,batch1,-5.28100061416626,0.2386562675237655,3.324867010116577,3.959386825561523,1.7953979969024658,0.979125440120697,1.0,0.8183004260063171,0.6086956262588501,2.0,1.907394528388977,0.0,0.0010130479931831,5.328954696655273,0.2828046977519989,0.0062916479073464,0.7185826897621155,0.0,0.0,4.0,13.0,3.0,1.0,0.0,0.18721604347229,-5.28100061416626
KCHFGJOXPLWNIY-VCHYOVAHSA-N,KCHFGJOXPLWNIY,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C(N)N)cc1,geom_drugs,True,batch1,-1.652785301208496,0.0844533219933509,7.472603321075439,7.874965190887451,2.6107308864593506,1.0217061042785645,0.3620225787162781,0.0737617462873458,0.1739130467176437,1.0,2.0563533306121826,0.0,0.0002313258009962,7.370887279510498,0.0,0.0358124077320098,0.9527688026428224,0.0,0.0,2.0,1.0,3.0,0.0,0.429500013589859,0.2434499561786651,-1.652785301208496
KCJXBHHZBRXOJK-UHFFFAOYSA-N,KCJXBHHZBRXOJK,CC1CC(C)CN(CCCn2c(=S)[nH]c3ccccc3c2=O)C1,geom_drugs,True,batch1,-4.420243740081787,0.2795151174068451,4.506722927093506,5.831009864807129,2.53807020187378,1.124215006828308,1.0,1.0,0.3913043439388275,0.0,2.320892810821533,0.0,0.0645989850163459,3.592269897460937,0.0,0.1342649012804031,0.7946702837944031,0.0,0.0,8.0,23.0,1.0,1.0,0.0,0.1117632612586021,-4.420243740081787
KCJYQYRMWMIIPG-UHFFFAOYSA-N,KCJYQYRMWMIIPG,COc1ccc(S(=O)(=O)N2CCSC2c2ccc(N)cc2)cc1,geom_drugs,True,batch1,-4.436246395111084,0.2514959275722503,4.623020648956299,5.332090377807617,1.649796724319458,1.0693620443344116,1.0,0.8454599976539612,0.52173912525177,0.0,2.316694021224976,0.0,0.0,6.633211612701416,0.1459251046180725,0.0,0.2999680936336517,0.0,0.0,4.0,16.0,2.0,1.0,0.0842000022530555,0.2853971421718597,-4.436246395111084
KCXDZWBLLFAVEN-UHFFFAOYSA-N,KCXDZWBLLFAVEN,OC(CN1CCN(c2ccccc2F)CC1)c1ccc(F)cc1,geom_drugs,True,batch1,-6.98569393157959,0.2429588139057159,2.6968367099761963,3.606908082962036,1.814699649810791,1.0354408025741575,1.0,1.0,0.6086956262588501,1.0,1.8756176233291624,0.0,0.0,6.759929180145264,0.0,0.0,0.841661274433136,0.0,0.0,2.0,25.0,2.0,1.0,0.0,0.177890345454216,-6.98569393157959
KCXRFPVWRAOSNT-UHFFFAOYSA-N,KCXRFPVWRAOSNT,Cc1cc(C)nc(N2CCCC(C(=O)NCc3cccs3)C2)n1,geom_drugs,True,batch1,-5.025538444519043,0.2509821057319641,2.756039619445801,3.5689048767089844,2.1827075481414795,1.089118242263794,1.0,1.0,0.6521739363670349,0.0,2.3289477825164795,0.0,0.0,5.634778499603272,0.3632151484489441,0.0,0.6897638440132141,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.130953773856163,-5.025538444519043
KDHMYSSPRFRNGI-GZTJUZNOSA-N,KDHMYSSPRFRNGI,COc1ccc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc1,geom_drugs,True,batch1,-5.340453624725342,0.2416705787181854,2.4822471141815186,3.5003905296325684,3.160506010055542,1.0717706680297852,1.0,0.8195165395736694,0.52173912525177,1.0,1.866949200630188,0.0,0.000551413744688,7.09343957901001,0.0,0.0487933903932571,0.3840351998806,0.0,0.0,3.0,15.0,3.0,1.0,0.0419999994337558,0.1710146814584732,-5.340453624725342
KDHSRBWIYXRIMD-RCCKNPSSSA-N,KDHSRBWIYXRIMD,C/C(=N\NC(=O)CCCNc1ccc(C)cc1)c1ccccn1,geom_drugs,True,batch1,-4.813416481018066,0.2511082589626312,4.090887069702148,4.943892002105713,2.512016773223877,1.083526849746704,1.0,0.9232904314994812,0.4347825944423675,0.0,2.12292742729187,0.0,0.0,7.204203128814697,0.0,0.0,0.5906513929367065,0.0,0.0,6.0,19.0,1.0,1.0,0.0212666671723127,0.1507384181022644,-4.813416481018066
KDIIQZAHDUSVDR-XVNBXDOJSA-N,KDIIQZAHDUSVDR,CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1=O,geom_drugs,True,batch1,-5.61926794052124,0.2412165701389312,2.694129228591919,3.075458288192749,1.4622806310653689,1.079168438911438,1.0,1.0,0.6086956262588501,1.0,2.0009615421295166,0.0,0.0,4.834220886230469,0.3560087084770202,0.0,0.8644149899482727,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.2041750103235244,-5.61926794052124
KDKOAJMNSAZFPX-UHFFFAOYSA-O,KDKOAJMNSAZFPX,CC(C)(C)c1cc(C2=CSC3=NCC[NH+]23)cc(C(C)(C)C)c1O,geom_drugs,True,batch1,-4.940310955047607,0.2675611674785614,4.487150192260742,4.516755104064941,0.9291598796844482,1.152114748954773,1.0,0.7716982960700989,0.47826087474823,0.0,2.3030543327331543,0.0,0.0385167934000492,1.9321975708007808,0.0173527020961046,0.1151311993598938,1.0,0.0,0.0,4.0,14.0,2.0,0.0,0.0,0.119897536933422,-4.940310955047607
KDLVYURNHIOMKF-UHFFFAOYSA-N,KDLVYURNHIOMKF,CC(C)c1ccc(CNc2ccc(N3CCOCC3)cc2)cc1,geom_drugs,True,batch1,-5.817294120788574,0.2405119389295578,1.6541448831558228,2.7183778285980225,3.0821003913879395,1.1182222366333008,1.0,1.0,0.695652186870575,1.0,2.033675193786621,0.0,0.0,3.824051856994629,0.4835813343524933,0.0,1.0,0.0,0.0,5.0,26.0,3.0,3.0,0.0,0.1418322324752807,-5.817294120788574
KDQJYEGHFVYYEB-UHFFFAOYSA-N,KDQJYEGHFVYYEB,CCN1CCc2nc(NC(=O)c3cc(F)c(F)cc3Cl)sc2C1,geom_drugs,True,batch1,-4.9490814208984375,0.3075614869594574,2.179567337036133,3.44837498664856,3.145744800567627,1.0167168378829956,1.0,0.8333140015602112,0.6086956262588501,1.0,1.95699155330658,0.0,0.1407632976770401,3.09183669090271,0.3966619968414306,0.1411756128072738,0.5481842160224915,0.0,0.0,8.0,15.0,4.0,1.0,0.0,0.0682099685072898,-4.9490814208984375
KDRAANJSOLLKJE-UHFFFAOYSA-N,KDRAANJSOLLKJE,CN(C)CCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch1,-5.0843915939331055,0.2540117502212524,1.667607665061951,3.014270305633545,2.7137067317962646,1.1233835220336914,1.0,1.0,0.695652186870575,0.0,2.147019386291504,0.0,0.0079054646193981,5.821849346160889,0.2136939316987991,0.0881662964820861,0.6365635395050049,0.0,0.0,5.0,20.0,3.0,3.0,0.0,0.1864018440246582,-5.0843915939331055
KDTQOMAOBSLHNK-UHFFFAOYSA-N,KDTQOMAOBSLHNK,COc1ccc(OC)c(NC(=S)N2CCc3ccccc3C2)c1,geom_drugs,True,batch1,-5.867084503173828,0.2514781355857849,3.8854286670684814,3.477705955505371,2.9421169757843018,1.0699354410171509,1.0,0.9970521926879884,0.5652173757553101,0.0,2.1022157669067383,0.0,0.0,3.4033985137939453,0.6117161512374878,0.0,0.5966680645942688,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.1413771212100982,-5.867084503173828
KEIOPHADMUNWSQ-UHFFFAOYSA-N,KEIOPHADMUNWSQ,CCN1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1,geom_drugs,True,batch1,-6.078824520111084,0.3041699826717376,0.9959436655044556,2.589803457260132,2.906389713287353,1.114322543144226,1.0,1.0,0.782608687877655,0.0,2.195539712905884,0.0,0.1191335916519165,3.5023961067199707,0.8180404901504517,0.1218884587287902,0.4116080999374389,0.0,0.0,10.0,25.0,5.0,2.0,0.0,0.1295969933271408,-6.078824520111084
KEKNCTJRQKEQJB-UHFFFAOYSA-N,KEKNCTJRQKEQJB,Cc1cc(=O)[nH]c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1,geom_drugs,True,batch1,-5.571084499359131,0.250293880701065,2.531422138214112,1.7993226051330566,2.340748786926269,0.9985089898109436,1.0,0.8932783007621765,0.695652186870575,1.0,1.6826584339141846,0.0,0.0098391529172658,5.60390567779541,0.6837148666381836,0.0417233295738697,0.5876047015190125,0.0,0.0,7.0,16.0,5.0,2.0,0.6744444370269775,0.1842714101076126,-5.571084499359131
KELIIELPNCZLGM-UHFFFAOYSA-N,KELIIELPNCZLGM,CCOc1ccc(NC(=O)CC2SC(N)=NC2=O)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-4.9570841789245605,0.2237893790006637,4.0626983642578125,4.441819667816162,1.721829891204834,0.9908817410469056,0.9083331227302552,0.4466391503810882,0.47826087474823,1.0,2.055788993835449,0.0,0.0,5.996871948242188,0.4342586100101471,0.0,0.8107344508171082,0.0,0.0,6.0,7.0,5.0,2.0,0.7122222185134888,0.134488433599472,-4.9570841789245605
KENXSVKPYZUWFP-UHFFFAOYSA-N,KENXSVKPYZUWFP,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccoc1,geom_drugs,True,batch1,-5.388382911682129,0.2442241907119751,3.4319887161254883,4.367066860198975,1.9058676958084104,1.0194121599197388,1.0,1.0,0.6086956262588501,1.0,2.057072162628174,0.0,0.0004716039111372,7.170325756072998,0.0,0.0485407076776027,0.4419228434562683,0.0,0.0,6.0,23.0,2.0,3.0,0.1764444410800933,0.3120141327381134,-5.388382911682129
KEQSOUMJJLVRRL-UHFFFAOYSA-N,KEQSOUMJJLVRRL,O=C(CC1=NCCNC(c2ccccc2)C1)c1ccccc1O,geom_drugs,True,batch1,-4.844831943511963,0.2421430945396423,4.418422698974609,3.7478606700897217,0.4061987996101379,1.0454480648040771,0.9588425755500792,0.8714034557342529,0.4347825944423675,0.0,2.1043601036071777,0.0,0.0,6.893100261688232,0.2140664905309677,0.0,0.8465399146080017,0.0,0.0,6.0,17.0,1.0,2.0,0.0070416666567325,0.1130388081073761,-4.844831943511963
KEQXMZGJPSYTFJ-OUKQBFOZSA-N,KEQXMZGJPSYTFJ,COc1ccccc1/C=C/C(=O)NC(=S)N(C)C1CCCCC1,geom_drugs,True,batch1,-5.005578517913818,0.2287032157182693,4.186016082763672,4.270760536193848,1.39639151096344,1.1299785375595093,0.9532556533813475,0.8973469734191895,0.4347825944423675,1.0,1.7674124240875244,0.0,0.0,5.938490390777588,0.0985362082719802,0.0,0.733040988445282,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.2658610641956329,-5.005578517913818
KEVDOQFNIBBHDJ-ZPHPHTNESA-N,KEVDOQFNIBBHDJ,C=CCS/C(=N\n1cnc2ccccc2c1=O)N1CCCCC1,geom_drugs,True,batch1,-3.585844278335572,0.2409608960151672,5.480976581573486,5.678557395935059,0.6473063826560974,1.0728602409362793,0.8484026789665222,0.5504130125045776,0.3913043439388275,1.0,2.085601329803467,0.0,0.0832665711641311,3.808262348175049,0.4729272425174713,0.0913358107209205,0.836412787437439,0.0,0.0,2.0,12.0,3.0,0.0,0.0,0.2128491550683975,-3.585844278335572
KFACTYZYLQANCZ-UHFFFAOYSA-N,KFACTYZYLQANCZ,COc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1,geom_drugs,True,batch1,-5.368288993835449,0.2520816028118133,3.271451711654663,4.141180038452148,2.343501091003418,1.053247332572937,1.0,0.949233889579773,0.6086956262588501,0.0,2.1798243522644043,0.0,0.0,1.8939979076385496,0.1831225305795669,0.0,1.0,0.0,0.0,3.0,20.0,5.0,3.0,0.0,0.2122686058282852,-5.368288993835449
KFDIJWYEMTYRGK-UHFFFAOYSA-N,KFDIJWYEMTYRGK,CC1=C(CCN2CCN(C(C)C)C(CCO)C2)C(C)(C)CCC1,geom_drugs,True,batch1,-5.98194694519043,0.2495976537466049,3.4334030151367188,4.03427267074585,1.9417378902435305,1.2668386697769165,1.0,1.0,0.5652173757553101,1.0,1.824559092521668,0.0,0.0213054101914167,5.843546390533447,0.5652168393135071,0.1222472339868545,1.0,0.0,0.0,14.0,32.0,1.0,2.0,0.0,0.0794273987412452,-5.98194694519043
KFDKMBIZEXPTMG-RMKNXTFCSA-N,KFDKMBIZEXPTMG,CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(OC)c2)c1=O,geom_drugs,True,batch1,-5.266313552856445,0.2417954355478286,3.36215615272522,3.124873161315918,1.0582951307296753,1.060530424118042,1.0,1.0,0.5652173757553101,1.0,2.009470701217652,0.0,0.0,4.717655658721924,0.5233879685401917,0.0,1.0,1.0,0.9760029315948486,7.0,20.0,2.0,2.0,0.0,0.166068285703659,-5.266313552856445
KFEMFCMBGOWSRW-UHFFFAOYSA-N,KFEMFCMBGOWSRW,COc1cccc(C=Nc2ccc(N3CCOCC3)cc2)c1O,geom_drugs,True,batch1,-5.581482410430908,0.2427107244729995,0.6960541605949402,1.5782885551452637,3.272033214569092,1.0399426221847534,1.0,0.94516521692276,0.5652173757553101,1.0,1.6896947622299194,0.0,0.0,4.552928447723389,0.2674389779567718,0.0,0.4495478868484497,0.0,0.0,3.0,17.0,3.0,3.0,0.0,0.1469182521104812,-5.581482410430908
KFHAJBKMLSDYTQ-UHFFFAOYSA-N,KFHAJBKMLSDYTQ,O=C(NCC(c1cccnc1)N1CCOCC1)C1CCCCC1,geom_drugs,True,batch1,-4.396110534667969,0.2404920160770416,4.6437811851501465,4.425423622131348,0.612623929977417,1.1199426651000977,1.0,0.8754721879959106,0.47826087474823,1.0,1.9283958673477173,0.0,0.0,5.65521764755249,0.4032798111438751,0.0,0.5928238034248352,0.0,0.0,7.0,19.0,3.0,2.0,0.0,0.1031054705381393,-4.396110534667969
KFMXXPMIMXBBFO-UHFFFAOYSA-N,KFMXXPMIMXBBFO,CCCCOc1cccc(C(=O)NC(=S)Nc2cccnc2)c1,geom_drugs,True,batch1,-4.163736820220947,0.2515458762645721,3.470546245574951,4.072923183441162,3.263374090194702,1.0677849054336548,1.0,0.9970521926879884,0.5652173757553101,0.0,2.1299386024475098,0.0,0.0,4.697351932525635,0.2329960614442825,0.0,0.8468860983848572,0.0,0.0,8.0,20.0,3.0,1.0,0.0324999988079071,0.1342173665761947,-4.163736820220947
KFNGBJMSGPUDFB-UHFFFAOYSA-N,KFNGBJMSGPUDFB,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCOCC1)c1ccco1,geom_drugs,True,batch1,-4.92994499206543,0.1727414578199386,4.771385192871094,5.504748821258545,1.939180970191956,0.9714981913566588,0.6937139630317688,0.520400881767273,0.3913043439388275,1.0,1.964732050895691,0.0,0.0,6.67001485824585,0.1823448538780212,0.0,0.7618739604949951,0.0,0.0,1.0,9.0,3.0,1.0,0.236562505364418,0.4086664617061615,-4.92994499206543
KFQVBMYIVLDQKV-UHFFFAOYSA-N,KFQVBMYIVLDQKV,Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1,geom_drugs,True,batch1,-6.071282386779785,0.261259526014328,2.175900936126709,2.3880162239074707,2.9773221015930176,1.0865375995635986,1.0,0.8495286703109741,0.6521739363670349,1.0,1.8243391513824463,0.0,0.0449353605508804,4.398560523986816,0.223735436797142,0.1287032067775726,0.4103732109069824,0.0,0.0,6.0,18.0,5.0,2.0,0.2131944447755813,0.1403072774410247,-6.071282386779785
KGFHJSQGGGENNY-UHFFFAOYSA-N,KGFHJSQGGGENNY,O=C(NCc1ccccc1)c1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,-5.440769672393799,0.2759948670864105,1.729689121246338,3.0750551223754883,3.1097300052642822,1.0706523656845093,1.0,1.0,0.695652186870575,0.0,2.133748769760132,0.0,0.0545304901897907,1.2320295572280884,0.9069824814796448,0.1435935795307159,1.0,0.0,0.0,8.0,24.0,4.0,2.0,0.0,0.0808976590633392,-5.440769672393799
KGFIAZUOCXTPNH-UHFFFAOYSA-N,KGFIAZUOCXTPNH,CCCC(=O)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1,geom_drugs,True,batch1,-5.983719825744629,0.2503745853900909,3.781415939331055,4.982016563415527,2.21228575706482,1.1316128969192505,1.0,1.0,0.47826087474823,0.0,2.113271474838257,0.0,0.0,2.7189159393310547,0.0,0.0,0.5017262101173401,0.0,0.0,4.0,24.0,3.0,1.0,0.0,0.1663174629211425,-5.983719825744629
KGFKMQPKZITFIV-UHFFFAOYSA-O,KGFKMQPKZITFIV,C[NH+]1CCC(C2Oc3cc(Cl)ccc3Sc3ccccc32)CC1,geom_drugs,True,batch1,-4.51984977722168,0.213766410946846,4.303292274475098,4.805675506591797,1.6139968633651731,1.1057777404785156,0.8511332869529724,0.7076653242111206,0.4347825944423675,0.0,2.409477949142456,0.0,0.0006746316212229,7.815351009368896,0.4922336041927337,0.138625681400299,0.3569351434707641,0.0,0.0,4.0,12.0,1.0,2.0,0.0,0.1444839835166931,-4.51984977722168
KGPCFLBWLRRUGX-UHFFFAOYSA-N,KGPCFLBWLRRUGX,CN(CCCN1CCOCC1)Cc1nc(-c2ccccc2)no1,geom_drugs,True,batch1,-4.784720420837402,0.2863637804985046,1.909010529518128,2.884876251220703,2.813511371612549,1.091383457183838,1.0,1.0,0.695652186870575,1.0,1.8080638647079468,0.0,0.1009532734751701,4.076315879821777,0.4485770165920257,0.1223199516534805,0.4085871279239654,0.0,0.0,5.0,21.0,4.0,3.0,0.0,0.1700608134269714,-4.784720420837402
KGPKUNOMVCRWSY-UHFFFAOYSA-N,KGPKUNOMVCRWSY,CSc1nc(NCCCN(C)C)c2c3c(sc2n1)CN(C)CC3,geom_drugs,True,batch1,-4.545340538024902,0.2852582931518554,3.710455894470215,4.415946006774902,1.6317875385284424,1.152917504310608,1.0,0.8973469734191895,0.5652173757553101,2.0,1.9943989515304563,0.0,0.1222980916500091,3.719728946685791,0.3178208470344543,0.1308420598506927,1.0,0.0,0.0,9.0,17.0,3.0,2.0,0.0,0.2288563549518585,-4.545340538024902
KGTJWBGDOGMLEC-SFHDDKPDSA-N,KGTJWBGDOGMLEC,Nc1ccc(C(=O)N/N=C\C=C\c2cccc([N+](=O)[O-])c2)cc1,geom_drugs,True,batch1,-5.315947532653809,0.2574323117733001,2.6707451343536377,3.585721492767334,3.006896495819092,0.9849175810813904,1.0,0.9192217588424684,0.5652173757553101,0.0,2.207207441329956,0.0,0.0,1.9496936798095703,0.1177042424678802,0.0,0.6917309165000916,0.0,0.0,3.0,17.0,3.0,1.0,0.3615714311599731,0.193554475903511,-5.315947532653809
KGVIOCBKSCUNMK-UHFFFAOYSA-N,KGVIOCBKSCUNMK,C=CCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,geom_drugs,True,batch1,-6.385811805725098,0.3092116713523865,1.025010585784912,1.8548943996429443,3.3728902339935303,1.0783369541168213,1.0,1.0,0.6521739363670349,0.0,2.294724225997925,0.0,0.1288297623395919,3.7933645248413086,0.5507454872131348,0.140683427453041,1.0,0.0,0.0,4.0,26.0,3.0,2.0,0.0,0.1542175710201263,-6.385811805725098
KGYVKILQXKVWIJ-GZTJUZNOSA-N,KGYVKILQXKVWIJ,COc1ccccc1/C=N/Nc1cc(N(C)C)nc(N(C)C)n1,geom_drugs,True,batch1,-5.689471244812012,0.252539575099945,2.566173553466797,3.516098499298096,1.933395743370056,1.0700501203536987,1.0,1.0,0.6521739363670349,1.0,2.001384019851685,0.0,0.0245888456702232,4.828871250152588,0.5806341171264648,0.0477318316698074,0.6351953148841858,0.0,0.0,12.0,20.0,4.0,1.0,0.0560000017285347,0.1685120910406112,-5.689471244812012
KHGKWBAKIPQODI-UHFFFAOYSA-N,KHGKWBAKIPQODI,Cc1cc(C)cc(NC(=O)C(c2ccccc2)N2CCCC2)c1,geom_drugs,True,batch1,-4.869324684143066,0.2419139444828033,3.840061664581299,3.959211826324463,1.3804643154144287,1.0981792211532593,1.0,0.9970521926879884,0.52173912525177,1.0,1.869947910308838,0.0,0.0024642215576022,6.851385116577148,0.1638838946819305,0.1381273865699768,0.6026540994644165,0.0,0.0,12.0,20.0,2.0,1.0,0.0,0.1168711185455322,-4.869324684143066
KHGPRVRKSNOHKK-UHFFFAOYSA-N,KHGPRVRKSNOHKK,CCn1c(O)c(N=NC(=S)NCC2CCCO2)c2ccccc21,geom_drugs,True,batch1,-5.43167781829834,0.2415793687105178,2.8253252506256104,4.114387035369873,2.283853769302368,1.0667526721954346,1.0,0.7757669687271118,0.52173912525177,1.0,1.7044581174850464,0.0,0.0,6.2502617835998535,0.1380954682826995,0.0,1.0,0.0,0.0,5.0,17.0,4.0,3.0,0.1237777769565582,0.1529436558485031,-5.43167781829834
KHNAOEVGILNIHZ-UHFFFAOYSA-N,KHNAOEVGILNIHZ,COc1ccc(CCNC2CC(=O)N(N(C)C)C2=O)cc1OC,geom_drugs,True,batch1,-6.053613662719727,0.2950158417224884,3.4508841037750244,4.587808609008789,3.013176918029785,1.081835150718689,1.0,0.8754721879959106,0.5652173757553101,0.0,2.1838552951812744,0.0,0.0974813774228096,3.029005527496338,0.5736655592918396,0.0981965586543083,1.0,0.0,0.0,6.0,19.0,5.0,1.0,0.1322619020938873,0.160660833120346,-6.053613662719727
KHPKXOBKWADBBN-UHFFFAOYSA-N,KHPKXOBKWADBBN,CCOc1ncccc1C(=O)NCC(c1ccccc1)N(C)C,geom_drugs,True,batch1,-6.264235973358154,0.2549278438091278,1.997153043746948,3.4541053771972656,2.5858049392700195,1.0882006883621216,1.0,1.0,0.739130437374115,2.0,1.8933039903640747,0.0,0.0531688407063484,5.015157222747803,0.4701984524726867,0.121167205274105,0.8299978375434875,0.0,0.0,8.0,24.0,5.0,3.0,0.0,0.269580215215683,-6.264235973358154
KHWCGQJRSHSJLZ-UHFFFAOYSA-O,KHWCGQJRSHSJLZ,CC[NH+](CC)CC#CCC1(O)c2ccccc2-c2ccccc21,geom_drugs,True,batch1,-5.063905715942383,0.2562273740768432,3.808425188064575,4.64771032333374,1.9136054515838623,1.1068100929260254,1.0,1.0,0.5652173757553101,1.0,1.819777131080628,0.0,0.0345854759216308,0.9392116665840148,0.9803818464279176,0.1241170167922973,1.0,0.0,0.0,9.0,26.0,2.0,1.0,0.0,0.181484192609787,-5.063905715942383
KHWZTZCYFFVNSV-OQLLNIDSSA-N,KHWZTZCYFFVNSV,O=[N+]([O-])c1cccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1,geom_drugs,True,batch1,-4.709242343902588,0.2460945099592209,3.4644360542297363,4.6076507568359375,2.666644096374512,0.9458351135253906,0.9682974219322203,0.6460495591163635,0.52173912525177,1.0,1.858054041862488,0.0,0.0,7.505294799804687,0.281569093465805,0.0,0.5470963716506958,0.0,0.0,2.0,11.0,5.0,0.0,0.5628125071525574,0.1188511550426483,-4.709242343902588
KHYIBZGVCVTATG-UHFFFAOYSA-N,KHYIBZGVCVTATG,Cc1ccc(N2CCN(C(=S)Nc3ccccc3C)CC2)cc1,geom_drugs,True,batch1,-6.150604248046875,0.2505750954151153,2.985117197036743,3.824323892593384,2.3253695964813232,1.1131469011306765,1.0,1.0,0.6521739363670349,0.0,2.15285873413086,0.0,0.0,4.77974271774292,0.3719070553779602,0.0,0.7268851399421692,0.0,0.0,5.0,27.0,2.0,3.0,0.0,0.1786735355854034,-6.150604248046875
KICFKAPTQQSDOQ-REZTVBANSA-N,KICFKAPTQQSDOQ,NC(=S)N/N=C/c1cn(CCC(=O)O)nc1-c1cccc(Br)c1,geom_drugs,True,batch1,-4.170884609222412,0.2002096176147461,4.312958717346191,4.003549575805664,0.650016188621521,1.0564874410629272,0.8330399990081787,0.598231315612793,0.4347825944423675,1.0,2.089503765106201,0.0,0.0,6.287105083465576,0.6277397871017456,0.0,0.9083889126777648,1.0,0.5259284377098083,4.0,11.0,4.0,3.0,0.4336190521717071,0.1978000849485397,-4.170884609222412
KIOQMKSRJBIIET-UHFFFAOYSA-N,KIOQMKSRJBIIET,Cc1cccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc12,geom_drugs,True,batch1,-6.485769748687744,0.2690378427505493,1.453353762626648,1.7777750492095947,3.099313497543335,1.0146809816360474,1.0,1.0,0.782608687877655,1.0,1.8429263830184937,0.0,0.0547959394752979,4.269974708557129,0.2812320590019226,0.1459077596664428,0.409095287322998,0.0,0.0,2.0,19.0,5.0,3.0,0.1408333331346511,0.1284603029489517,-6.485769748687744
KIOXAUGWWYLKKN-UHFFFAOYSA-N,KIOXAUGWWYLKKN,CCC(C)(C)n1nnnc1C(C(C)C)N1CCC(C(N)=O)CC1,geom_drugs,True,batch1,-4.372265338897705,0.2501671612262726,3.952616453170776,3.796472549438477,0.7764157652854919,1.1647311449050903,1.0,0.8754721879959106,0.52173912525177,0.0,2.167640209197998,0.0,0.0,1.7484943866729736,0.3825935423374176,0.0,0.6421704888343811,1.0,0.6324079632759094,10.0,19.0,4.0,1.0,0.2850476205348968,0.1027008444070816,-4.372265338897705
KIPTWBMEFOKZML-UHFFFAOYSA-N,KIPTWBMEFOKZML,CC(Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1nc2c(s1)CCCC2,geom_drugs,True,batch1,-5.505238056182861,0.2423321455717086,2.560896873474121,1.885218501091004,2.9294230937957764,1.0475698709487915,1.0,0.7198113203048706,0.6521739363670349,1.0,1.9595876932144165,0.0,0.0,2.341404438018799,0.2143422216176986,0.0,0.687279462814331,0.0,0.0,11.0,13.0,6.0,3.0,0.7680000066757202,0.2073546200990677,-5.505238056182861
KITXEEDPQOWKDR-UHFFFAOYSA-N,KITXEEDPQOWKDR,O=Cc1c(NCCCN2CCCC2=O)c2ccccc2[nH]c1=O,geom_drugs,True,batch1,-5.874217510223389,0.2439018040895462,3.913852691650391,4.642070770263672,1.5616523027420044,1.02090322971344,1.0,0.8535974025726318,0.4347825944423675,1.0,1.8359471559524536,0.0,0.0,7.775510787963867,0.3162435889244079,0.0,0.6665977835655212,0.0,0.0,5.0,20.0,3.0,2.0,0.1855833381414413,0.2697789072990417,-5.874217510223389
KIYSXGWRLUGEFE-UHFFFAOYSA-O,KIYSXGWRLUGEFE,O=C(CN1CC[NH+](c2ccccn2)CC1)Nc1ccc(F)cc1,geom_drugs,True,batch1,-6.3540754318237305,0.2844877243041992,3.922230958938599,3.0031397342681885,-0.1071217581629753,1.032315373420715,1.0,1.0,0.5652173757553101,1.0,1.9792011976242063,0.0,0.0918780192732811,2.64768123626709,0.8684887290000916,0.0991591140627861,1.0,0.0,0.0,9.0,22.0,3.0,3.0,0.0,0.1352371722459793,-6.3540754318237305
KJENACGLGLJLSR-UHFFFAOYSA-N,KJENACGLGLJLSR,Cc1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)n[nH]1,geom_drugs,True,batch1,-5.980630874633789,0.2803482711315155,2.0235819816589355,1.6534755229949951,3.009343147277832,1.1217204332351685,1.0,1.0,0.695652186870575,1.0,2.004331588745117,0.0,0.0886135548353195,2.594568490982056,0.944005846977234,0.097117505967617,1.0,1.0,0.97822505235672,15.0,29.0,2.0,2.0,0.0,0.1490430682897567,-5.980630874633789
KJHGOCSTIPXLON-UZYVYHOESA-N,KJHGOCSTIPXLON,Cc1ccc(NC(=S)N/N=C2/CCCCc3ccccc32)cc1,geom_drugs,True,batch1,-5.406479835510254,0.2176314443349838,4.641804218292236,5.290693759918213,3.118277788162231,1.0902938842773438,0.946696639060974,0.7716982960700989,0.4347825944423675,2.0,1.980929970741272,0.0,0.0,5.73964262008667,0.0,0.0,0.0527507439255714,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.1762972325086593,-5.406479835510254
KJOMMTWHMFNFFY-UHFFFAOYSA-N,KJOMMTWHMFNFFY,CCN(CC)C(=O)C1CCCN(Cc2ccc(N(C)C)cc2)C1,geom_drugs,True,batch1,-5.842309474945068,0.2758258283138275,2.9232680797576904,4.150851249694824,2.972036838531494,1.1844587326049805,1.0,1.0,0.6086956262588501,0.0,2.2198801040649414,0.0,0.0571662820875644,3.996178150177002,0.0,0.1339660435914993,1.0,0.0,0.0,7.0,28.0,2.0,1.0,0.0,0.1446736454963684,-5.842309474945068
KJPNURYLCCLOCF-UHFFFAOYSA-N,KJPNURYLCCLOCF,COc1ccc(NC2CCCN(C(=O)c3ccncc3)C2)cc1,geom_drugs,True,batch1,-5.974302291870117,0.2521204054355621,2.4278507232666016,3.6375575065612793,2.8067855834960938,1.0523297786712646,1.0,1.0,0.6521739363670349,0.0,2.414705753326416,0.0,0.0,1.110439419746399,0.7873392701148987,0.0,1.0,0.0,0.0,5.0,25.0,4.0,2.0,0.0,0.2700770795345306,-5.974302291870117
KJROHAMFDJJMQK-UHFFFAOYSA-N,KJROHAMFDJJMQK,CC1(C)CC2CC(C)(CN2CC(=O)C(C#N)c2ccccc2)C1,geom_drugs,True,batch1,-5.215336322784424,0.3046984374523163,3.806610107421875,4.738827705383301,2.7848308086395264,1.1241003274917605,1.0,1.0,0.5652173757553101,0.0,2.13227653503418,0.0,0.1205592602491378,3.100481510162353,0.6307971477508545,0.1208581328392028,0.9020437002182008,0.0,0.0,11.0,31.0,1.0,1.0,0.0,0.3514751493930816,-5.215336322784424
KJSIKCOBLYYBMB-WJDWOHSUSA-N,KJSIKCOBLYYBMB,C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc(C)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-5.043024063110352,0.2317221313714981,4.557122230529785,3.650977373123169,-0.1885776370763778,0.9774050116539,0.8931244015693665,0.7198113203048706,0.47826087474823,0.0,2.340904712677002,0.0,0.0,5.331709384918213,0.7565814852714539,0.0,0.8658555746078491,0.0,0.0,4.0,13.0,3.0,0.0,0.3166874945163727,0.1783285588026046,-5.043024063110352
KJTHWVPFAQKWNI-UHFFFAOYSA-N,KJTHWVPFAQKWNI,COC(=O)c1ccc(N)c(N=CC2=C(O)CC(C)(C)CC2=O)c1,geom_drugs,True,batch1,-6.398226261138916,0.2425431907176971,2.568136692047119,3.8939716815948486,2.6704134941101074,1.0444444417953491,1.0,1.0,0.6521739363670349,1.0,1.871235489845276,0.0,0.0001377716107526,8.035470008850098,0.0,0.0476215220987796,0.1027762219309806,1.0,0.250510036945343,11.0,23.0,3.0,2.0,0.3498333394527435,0.1318934708833694,-6.398226261138916
KKBBEBMBSDHLSB-UHFFFAOYSA-N,KKBBEBMBSDHLSB,Cc1ccc(-c2nc(CN(C)C(C3CC3)C3CC3)c(C)o2)cc1,geom_drugs,True,batch1,-4.906603813171387,0.2848252952098846,3.207432746887207,3.39621639251709,1.599037528038025,1.1284587383270264,1.0,1.0,0.6086956262588501,1.0,1.873703956604004,0.0,0.0987151563167572,4.265274524688721,0.5526996850967407,0.1310974657535553,1.0,0.0,0.0,9.0,19.0,3.0,2.0,0.0,0.1244338229298591,-4.906603813171387
KKHUOFVHGUYCDB-UHFFFAOYSA-N,KKHUOFVHGUYCDB,Cc1nc(NCCc2ccccc2F)c(C#N)c(C)c1[N+](=O)[O-],geom_drugs,True,batch1,-6.645180702209473,0.256013810634613,2.6874892711639404,4.0081000328063965,2.323563814163208,0.9971039295196532,1.0,1.0,0.6521739363670349,0.0,2.1939597129821777,0.0,0.0,6.282958984375,0.2390298694372177,0.0,0.7724158763885498,0.0,0.0,10.0,20.0,3.0,1.0,0.2654166519641876,0.4347686469554901,-6.645180702209473
KKNKBONMMKSMNC-UHFFFAOYSA-N,KKNKBONMMKSMNC,Cn1c2ccccc2c2nnc(SCCN3CCOCC3)nc21,geom_drugs,True,batch1,-4.980562210083008,0.3008289039134979,1.0541428327560425,2.6381638050079346,2.683652877807617,1.045103907585144,1.0,0.9711086750030518,0.695652186870575,0.0,2.12280821800232,0.0,0.1075107604265213,2.086054801940918,0.7003821730613708,0.1466149091720581,1.0,0.0,0.0,9.0,19.0,5.0,3.0,0.0,0.1609534323215484,-4.980562210083008
KKRAAXTUHLXHRU-UHFFFAOYSA-O,KKRAAXTUHLXHRU,Cc1cnc(NC(=O)C[NH+]2CCN(c3ccccc3F)CC2)s1,geom_drugs,True,batch1,-6.817126274108887,0.2832253277301788,3.3201470375061035,2.4558539390563965,0.725936770439148,1.0618494749069214,1.0,1.0,0.6086956262588501,1.0,2.0322272777557373,0.0,0.0921728834509849,2.9216716289520264,0.7107546329498291,0.0939753651618957,1.0,1.0,0.2818825542926788,10.0,24.0,2.0,2.0,0.0,0.1228929981589317,-6.817126274108887
KKSGPNXLNMLXTO-UHFFFAOYSA-N,KKSGPNXLNMLXTO,CC1=C(C(=O)OCC(C)C)C2(O)C(=O)c3ccccc3C2(O)N1,geom_drugs,True,batch1,-5.569107055664063,0.2408737242221832,2.6369824409484863,2.210719585418701,2.4808189868927,1.017032265663147,1.0,1.0,0.695652186870575,2.0,1.661104440689087,0.0,0.0148450825363397,1.0594496726989746,0.8003572821617126,0.0466726161539554,1.0,1.0,0.8828127980232239,8.0,23.0,5.0,4.0,0.4980555474758148,0.4665384888648987,-5.569107055664063
KKUUWEBHKUKILH-UHFFFAOYSA-N,KKUUWEBHKUKILH,COc1ccc(NC(C)C(=O)Nc2ccc(C#N)cc2)cc1Cl,geom_drugs,True,batch1,-5.2419753074646,0.2424560189247131,3.659523963928223,3.0507819652557373,1.009984016418457,1.044960618019104,1.0,0.8932783007621765,0.5652173757553101,1.0,2.049328088760376,0.0,0.0,4.022890567779541,0.3265850841999054,0.0,0.2054064720869064,0.0,0.0,10.0,16.0,3.0,3.0,0.1414999961853027,0.2257490754127502,-5.2419753074646
KKWBALVHTAINIA-UHFFFAOYSA-O,KKWBALVHTAINIA,CN1CC[NH+](C2=Cc3ccccc3Sc3cc(F)ccc32)CC1,geom_drugs,True,batch1,-5.161927223205566,0.2417365610599517,4.140034198760986,4.255610466003418,0.9122232794761658,1.062680959701538,1.0,0.86733478307724,0.52173912525177,1.0,2.093015193939209,0.0,4.138909207540564e-05,8.65869426727295,0.1770434230566024,0.142272487282753,0.4154235422611236,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.255156934261322,-5.161927223205566
KKZRURRBIJCNAD-UHFFFAOYSA-N,KKZRURRBIJCNAD,Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CC1,geom_drugs,True,batch1,-5.725131988525391,0.2458692491054535,1.816911220550537,1.0219571590423584,2.8425042629241943,0.998480260372162,1.0,0.6460495591163635,0.6086956262588501,1.0,2.035756349563598,0.0,0.0,1.7690128087997437,0.612459659576416,0.0,1.0,0.0,0.0,4.0,12.0,6.0,2.0,0.5536249876022339,0.2282522916793823,-5.725131988525391
KLDYAKQJFYRBBG-UHFFFAOYSA-N,KLDYAKQJFYRBBG,CCOC(=O)c1[nH]c(C)c(C(=O)NCCN2CCOCC2)c1C,geom_drugs,True,batch1,-5.314940929412842,0.2662032544612884,0.5251572728157043,1.977846384048462,3.1560418605804443,1.1018781661987305,1.0,1.0,0.739130437374115,0.0,2.1117255687713623,0.0,0.0343593992292881,2.2135708332061768,0.0,0.0876440331339836,0.0414382964372634,0.0,0.0,7.0,26.0,5.0,4.0,0.2816666662693023,0.0927439555525779,-5.314940929412842
KLIMHKWADVGJPJ-UDWIEESQSA-O,KLIMHKWADVGJPJ,C[n+]1cccc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)c1,geom_drugs,True,batch1,-5.64508581161499,0.2244699895381927,4.713624477386475,5.336992263793945,3.2541511058807373,1.0935053825378418,0.9343103766441344,0.7238799929618835,0.4347825944423675,1.0,1.8801214694976809,0.0,0.0,5.654884338378906,0.3242275416851043,0.0,0.7479180097579956,0.0,0.0,6.0,15.0,3.0,0.0,0.0,0.381649911403656,-5.64508581161499
KLJGDXSPTVPDCN-UHFFFAOYSA-N,KLJGDXSPTVPDCN,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1C,geom_drugs,True,batch1,-4.737626552581787,0.262241929769516,3.919123888015747,3.4757683277130127,0.5465782880783081,1.18150532245636,1.0,0.8973469734191895,0.47826087474823,0.0,2.145857572555542,0.0,0.0269619580358266,5.631932258605957,0.3323546648025512,0.1182736009359359,1.0,0.0,0.0,13.0,18.0,1.0,3.0,0.0,0.279371440410614,-4.737626552581787
KLSDYSGLGFIDTD-UHFFFAOYSA-O,KLSDYSGLGFIDTD,CCOC(=O)C1CCC[NH+](CC(O)COc2cccc(C)c2)C1,geom_drugs,True,batch1,-5.362149715423584,0.2405942976474762,4.0498576164245605,4.8045973777771,3.067694187164306,1.135082483291626,1.0,0.949233889579773,0.47826087474823,1.0,1.6745768785476685,0.0,0.0005539845442399,7.238441944122314,0.0,0.0653516352176666,0.7511162757873535,0.0,0.0,6.0,20.0,2.0,2.0,0.001333333319053,0.1827756315469741,-5.362149715423584
KLSOKKPCMIODRW-UHFFFAOYSA-N,KLSOKKPCMIODRW,CCOCc1nc(N)[nH]c(=O)c1Cc1ccc(OC(C)C)cc1,geom_drugs,True,batch1,-6.632451057434082,0.2411513477563858,1.4508191347122192,1.5412750244140625,2.624126434326172,1.0817490816116333,1.0,1.0,0.695652186870575,1.0,1.699695706367493,0.0,0.0,2.6059253215789795,0.4327108860015869,0.0,0.8419039845466614,0.0,0.0,5.0,20.0,4.0,2.0,0.3358888924121856,0.1561503708362579,-6.632451057434082
KLTLOWHDEDDDAB-UHFFFAOYSA-N,KLTLOWHDEDDDAB,CCOC(=O)C(=NC1CCS(=O)(=O)C1)NNc1ccc(Br)cc1,geom_drugs,True,batch1,-5.003937244415283,0.2103118002414703,3.743398666381836,4.983599662780762,2.3507955074310303,1.0893189907073977,0.8720190525054932,0.7230842709541321,0.4347825944423675,1.0,1.8968333005905151,0.0,0.0029537952505052,6.086139678955078,0.208362340927124,0.0474031306803226,0.6833899617195129,0.0,0.0,2.0,12.0,2.0,1.0,0.1755238026380539,0.5033156871795654,-5.003937244415283
KMCFQNUVXZAARO-UHFFFAOYSA-N,KMCFQNUVXZAARO,COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1,geom_drugs,True,batch1,-6.502950191497803,0.2229993343353271,2.0894551277160645,1.8890289068222048,3.2734270095825195,1.04180645942688,1.0,0.520400881767273,0.6086956262588501,3.0,1.89496386051178,0.0,0.0008573756203986,7.218140125274658,0.476530909538269,0.0485446415841579,0.0889748185873031,1.0,0.9533880949020386,6.0,9.0,6.0,1.0,0.5521249771118164,0.1886593401432037,-6.502950191497803
KMCFVSVQNHIJJJ-UHFFFAOYSA-N,KMCFVSVQNHIJJJ,COC(=O)c1cccnc1NC(=S)NNC(=O)c1ccncc1,geom_drugs,True,batch1,-4.6707634925842285,0.2582469880580902,2.371995687484741,3.4763901233673096,1.9886313676834104,0.9825089573860168,1.0,0.6938678622245789,0.6521739363670349,0.0,2.149524450302124,0.0,0.0011178355198353,6.684652328491211,0.2821588218212127,0.046536736190319,0.6285069584846497,0.0,0.0,3.0,12.0,6.0,2.0,0.565500020980835,0.1717162579298019,-4.6707634925842285
KMQANTHGYIISKN-UHFFFAOYSA-N,KMQANTHGYIISKN,Cc1ccc(C)c(NC(=O)Cc2nc(CNCC(C)C)cs2)c1,geom_drugs,True,batch1,-5.396078586578369,0.2823741436004638,1.2564144134521484,2.161752223968506,3.1584692001342773,1.1430823802947998,1.0,0.7716982960700989,0.5652173757553101,3.0,1.953504204750061,0.0,0.1379762589931488,3.371036529541016,0.9058460593223572,0.1389890313148498,0.9369186758995056,1.0,0.9820918440818788,10.0,15.0,4.0,2.0,0.0,0.1734316349029541,-5.396078586578369
KMRKSYXGMNOOFC-UHFFFAOYSA-N,KMRKSYXGMNOOFC,CCNC(=S)/C(=C(/[O-])c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1,geom_drugs,True,batch1,-5.442144870758057,0.2431896775960922,1.694161057472229,2.9437484741210938,2.841660976409912,1.0315412282943726,1.0,0.8932783007621765,0.739130437374115,1.0,2.096729040145874,0.0,0.0,3.901059865951538,0.1723794639110565,0.0,0.0218282267451286,1.0,0.5374916791915894,6.0,16.0,6.0,2.0,0.3684999942779541,0.3914839327335357,-5.442144870758057
KNCXBUXQXDXGCX-UHFFFAOYSA-N,KNCXBUXQXDXGCX,COCCN1C2=C(COC(C)(C)C2)C(=S)NC1c1ccccc1,geom_drugs,True,batch1,-4.1280035972595215,0.212220698595047,4.858917236328125,5.091467380523682,0.9504417181015016,1.1189963817596436,0.8468713164329529,0.6979365348815918,0.3913043439388275,0.0,2.134845733642578,0.0,0.0,4.446866035461426,0.5437456369400024,0.0,1.0,0.0,0.0,1.0,14.0,2.0,3.0,0.0,0.1584040820598602,-4.1280035972595215
KNKPVSYCYVVIBU-UHFFFAOYSA-O,KNKPVSYCYVVIBU,O=C(Cc1ccccc1)N1CC[NH+](Cc2cccc(Br)c2)CC1,geom_drugs,True,batch1,-6.017735004425049,0.2595941722393036,2.035446882247925,3.651576042175293,2.600343942642212,1.1216630935668943,1.0,1.0,0.695652186870575,0.0,2.2744479179382324,0.0,0.020269701257348,5.27988862991333,0.0,0.1195528358221054,0.6056191325187683,0.0,0.0,3.0,27.0,3.0,1.0,0.0,0.1370198428630828,-6.017735004425049
KNTIKFKUXZNBRE-UHFFFAOYSA-N,KNTIKFKUXZNBRE,COc1ccc(Cl)cc1NC(=O)CN1c2ccccc2CC1C,geom_drugs,True,batch1,-6.07695198059082,0.2418038696050644,2.7936131954193115,3.5349135398864746,1.860638976097107,1.0603010654449463,1.0,1.0,0.6521739363670349,1.0,1.7717379331588743,0.0,0.0,3.408110380172729,0.5233412981033325,0.0,0.6084526777267456,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.214943453669548,-6.07695198059082
KNUMSOFBNCPLQD-UHFFFAOYSA-N,KNUMSOFBNCPLQD,O=[N+]([O-])c1cccc(CN2CCC(Cc3ccccc3)CC2)c1,geom_drugs,True,batch1,-5.992252826690674,0.288809984922409,3.5252881050109863,3.810458660125733,1.8601926565170288,1.0707670450210571,1.0,1.0,0.5652173757553101,0.0,2.2965006828308105,0.0,0.083016313612461,4.22209358215332,0.5308738350868225,0.1077922582626342,1.0,0.0,0.0,5.0,28.0,1.0,1.0,0.0,0.1633355468511581,-5.992252826690674
KNZGPDDPLZNEPU-UHFFFAOYSA-N,KNZGPDDPLZNEPU,O=C(NNc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl,geom_drugs,True,batch1,-6.1535420417785645,0.2483043372631073,2.808973550796509,4.119597434997559,2.282836675643921,0.9784085750579834,1.0,0.8430428504943848,0.6086956262588501,1.0,1.8653020858764648,0.0,9.76641877059592e-06,8.262615203857422,0.084645114839077,0.0118444561958312,0.3788405954837799,0.0,0.0,4.0,13.0,4.0,0.0,0.0,0.3048970401287079,-6.1535420417785645
KOAGUSIWENDLRO-UHFFFAOYSA-N,KOAGUSIWENDLRO,CC12CCC(C(=O)NCCCN3CCOCC3)(OC1=O)C2(C)C,geom_drugs,True,batch1,-6.069661617279053,0.2568716406822204,2.7852957248687744,3.839784622192383,2.495082378387451,1.125218629837036,1.0,1.0,0.6086956262588501,1.0,1.920027256011963,0.0,0.0365252308547496,3.592241048812866,0.0089227547869086,0.0759149566292762,0.61094731092453,0.0,0.0,13.0,25.0,4.0,2.0,0.0874444469809532,0.1393433660268783,-6.069661617279053
KOAXTNKKEUXCCW-UHFFFAOYSA-N,KOAXTNKKEUXCCW,CC1=NN(C(N)=S)C(=O)C1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,geom_drugs,True,batch1,-6.249452590942383,0.2361801117658615,1.4411125183105469,0.9487449526786804,2.761164426803589,0.995555579662323,1.0,0.9427480697631836,0.8260869383811951,2.0,1.7183274030685425,0.0,0.0,3.433971881866455,0.6673834919929504,0.0,0.7250228524208069,1.0,0.3252891302108764,7.0,14.0,8.0,1.0,0.9859259128570556,0.2800327837467193,-6.249452590942383
KOBBXTNLFUYMAG-UHFFFAOYSA-O,KOBBXTNLFUYMAG,CCCC(CCC)C(=O)NC1CC[NH+](Cc2ccccc2)CC1,geom_drugs,True,batch1,-4.536285877227783,0.3034577965736389,4.176337718963623,4.126169204711914,1.3257498741149902,1.2112114429473877,1.0,1.0,0.5652173757553101,0.0,2.364870548248291,0.0,0.1186848655343055,2.697434186935425,0.669704020023346,0.126420646905899,1.0,0.0,0.0,7.0,26.0,1.0,2.0,0.0,0.0857488363981247,-4.536285877227783
KOBCAIVFDHVLSD-UHFFFAOYSA-N,KOBCAIVFDHVLSD,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)cc1,geom_drugs,True,batch1,-4.883245944976807,0.2433986365795135,4.539836406707764,4.040652275085449,0.7329205870628357,1.0315124988555908,1.0,0.8454599976539612,0.47826087474823,1.0,1.9848403930664065,0.0,0.0004604581336025,7.495444774627685,0.3055303990840912,0.0463943891227245,0.688252329826355,0.0,0.0,5.0,16.0,2.0,1.0,0.0495333336293697,0.1704132258892059,-4.883245944976807
KOCNGMAPDRRVRV-MNDPQUGUSA-N,KOCNGMAPDRRVRV,CN(C)CCCNC(=S)/N=c1\sccn1Cc1ccccc1Cl,geom_drugs,True,batch1,-5.232334136962891,0.270675927400589,2.946752548217773,3.383234977722168,1.288235783576965,1.1629821062088013,1.0,0.9014156460762024,0.6086956262588501,0.0,2.296061038970948,0.0,0.0455583743751049,2.408062219619751,0.0,0.1065839529037475,1.0,0.0,0.0,7.0,20.0,4.0,2.0,0.0,0.1662315130233764,-5.232334136962891
KOLXDKNIPKAYCR-UHFFFAOYSA-N,KOLXDKNIPKAYCR,CC1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1,geom_drugs,True,batch1,-5.359383583068848,0.2414843291044235,1.2830039262771606,3.0001957416534424,2.6598010063171387,1.069734811782837,1.0,1.0,0.6086956262588501,1.0,2.087851524353028,0.0,0.0,4.352900981903076,0.3401279151439667,0.0,0.7090097665786743,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.0879704058170318,-5.359383583068848
KONJCYYXWVVROS-UHFFFAOYSA-N,KONJCYYXWVVROS,Cc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1,geom_drugs,True,batch1,-5.486384868621826,0.2899575531482696,0.7579288482666016,1.506556510925293,2.8150112628936768,1.0433834791183472,1.0,0.7935730814933777,0.6521739363670349,2.0,1.844277262687683,0.0,0.1276085972785949,3.215614080429077,0.8570641279220581,0.1276163756847381,1.0,0.0,0.0,6.0,14.0,5.0,2.0,0.0962499976158142,0.1643769741058349,-5.486384868621826
KOPRMVWYVCQZAF-UHFFFAOYSA-N,KOPRMVWYVCQZAF,CCCc1sc(N2CCCC(C(N)=O)C2)nc1-c1ccccc1,geom_drugs,True,batch1,-6.540460109710693,0.2406639158725738,2.7865567207336426,3.9583334922790527,2.644449234008789,1.1068100929260254,1.0,0.8973469734191895,0.6086956262588501,1.0,1.999623656272888,0.0,0.0,1.2771189212799072,0.7766880989074707,0.0,1.0,0.0,0.0,7.0,18.0,4.0,2.0,0.0,0.165795013308525,-6.540460109710693
KOQVGOKQWDKPML-LICLKQGHSA-N,KOQVGOKQWDKPML,CCOC(=O)c1sc(N/N=C/c2ccc(N(C)C)cc2)nc1C,geom_drugs,True,batch1,-5.483083724975586,0.2573537528514862,0.5923155546188354,1.4903795719146729,2.851496696472168,1.0820071697235107,1.0,0.8154478669166565,0.6086956262588501,1.0,1.6814062595367432,0.0,0.0360194444656372,4.24521541595459,0.6426002979278564,0.0473315827548503,0.3215578496456146,0.0,0.0,1.0,13.0,3.0,2.0,0.0568333342671394,0.1534639149904251,-5.483083724975586
KOQZPJWLSYLRHV-UHFFFAOYSA-N,KOQZPJWLSYLRHV,CCN1CCCC1Cn1cnc2c([nH]c3ccc(C)cc32)c1=O,geom_drugs,True,batch1,-7.790225982666016,0.2817963361740112,0.9266871213912964,2.464364528656006,2.896845817565918,1.0469104051589966,1.0,1.0,0.8260869383811951,0.0,2.1475274562835693,0.0,0.0654076039791107,1.4125449657440186,0.9333991408348083,0.1453852951526641,1.0,0.0,0.0,11.0,27.0,5.0,2.0,0.0,0.1730251163244247,-7.790225982666016
KOYICGYXDCTHSW-UHFFFAOYSA-O,KOYICGYXDCTHSW,CCC(=O)OC1(Cc2ccc(CC)cc2)CC(C)[NH+](C)CC1C,geom_drugs,True,batch1,-5.356968879699707,0.2435672283172607,3.675491333007813,4.127480983734131,1.43265700340271,1.1971039772033691,1.0,1.0,0.52173912525177,1.0,2.017630100250244,0.0,0.0077661229297518,6.173061847686768,0.344052106142044,0.0707777887582779,0.7917623519897461,0.0,0.0,11.0,24.0,1.0,1.0,0.0,0.1878944337368011,-5.356968879699707
KPBODYQYWRIFET-UHFFFAOYSA-N,KPBODYQYWRIFET,O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NCc1ccco1,geom_drugs,True,batch1,-5.795445442199707,0.2419575750827789,3.916776657104492,4.833362102508545,2.517329216003418,1.0562866926193235,1.0,0.6460495591163635,0.52173912525177,1.0,1.7626057863235474,0.0,0.0,4.935104846954346,0.4057076275348663,0.0,0.2714468836784363,0.0,0.0,5.0,12.0,4.0,2.0,0.1725555509328842,0.2144446521997451,-5.795445442199707
KPHMGMVKIODVRX-UHFFFAOYSA-N,KPHMGMVKIODVRX,O=C1N(Nc2ccccc2)C(c2ccc(Br)cc2)C12CCCC2,geom_drugs,True,batch1,-5.39933967590332,0.2511296272277832,3.840506076812744,4.29368782043457,1.2138516902923584,1.0826380252838137,1.0,0.8932783007621765,0.5652173757553101,0.0,2.204659938812256,0.0,0.0,4.380681991577148,0.2374363988637924,0.0,0.7604422569274902,0.0,0.0,2.0,16.0,3.0,0.0,0.0,0.2038744240999221,-5.39933967590332
KPJRRWCLHUKDJO-UHFFFAOYSA-N,KPJRRWCLHUKDJO,CCCc1[nH]nc2c1C(c1ccccc1OC)C(C#N)=C(N)O2,geom_drugs,True,batch1,-3.2267961502075195,0.1407087296247482,5.405271053314209,5.034305095672607,-0.0482354052364826,1.0179498195648191,0.5463443398475647,0.5463443398475647,0.260869562625885,0.0,2.3534281253814697,0.0,0.0,5.9628071784973145,0.5527459383010864,0.0,0.8176722526550293,0.0,0.0,5.0,10.0,0.0,1.0,0.0,0.1233569532632827,-3.2267961502075195
KPJSGSSEDJHIOL-UHFFFAOYSA-N,KPJSGSSEDJHIOL,O=C(CN1CCCC1)NN=C(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-4.290930271148682,0.2219496071338653,4.689145565032959,5.123839378356934,0.9841234087944032,1.0637706518173218,0.8810122013092041,0.8195165395736694,0.4347825944423675,0.0,2.244772434234619,0.0,3.718620791914873e-05,8.697785377502441,0.2737932205200195,0.1422721892595291,0.5141289234161377,0.0,0.0,1.0,15.0,1.0,0.0,0.0,0.3106916844844818,-4.290930271148682
KPWOBAHSDVOJTI-UHFFFAOYSA-N,KPWOBAHSDVOJTI,Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(C(C)C)C1=O,geom_drugs,True,batch1,-6.487616062164307,0.2714300155639648,3.506824254989624,4.610179424285889,2.215693473815918,1.0399713516235352,1.0,0.949233889579773,0.6086956262588501,0.0,2.142005205154419,0.0,0.0416018143296241,2.711765766143799,0.6993347406387329,0.0441563613712787,1.0,0.0,0.0,7.0,19.0,5.0,0.0,0.135000005364418,0.2645501792430877,-6.487616062164307
KPZTYFJZQWHZPA-UHFFFAOYSA-N,KPZTYFJZQWHZPA,CC(C)Nc1nc(Oc2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1,geom_drugs,True,batch1,-5.156826496124268,0.2455888092517852,3.3461410999298096,2.768782377243042,1.8910865783691408,1.0071110725402832,1.0,0.9905663132667542,0.6086956262588501,1.0,1.996500492095948,0.0,0.0012440617429092,6.180661678314209,0.6433546543121338,0.0114669390022754,0.2067822813987732,0.0,0.0,2.0,15.0,2.0,2.0,0.0,0.2064517736434936,-5.156826496124268
KQFRMXRIJMTJPE-JXMROGBWSA-N,KQFRMXRIJMTJPE,CCNc1ccc(Br)cc(C(=O)/C=C/c2ccccc2Cl)c1=O,geom_drugs,True,batch1,-5.595906734466553,0.2411268502473831,3.5282986164093018,4.725831031799316,3.053173065185547,1.082752704620361,1.0,0.9808375239372252,0.5652173757553101,1.0,1.8289881944656368,0.0,0.0,6.326443672180176,0.0523624643683433,0.0,0.6952519416809082,0.0,0.0,5.0,17.0,2.0,0.0,0.0,0.1786124110221862,-5.595906734466553
KQXJHNCMKCMCOA-UHFFFAOYSA-O,KQXJHNCMKCMCOA,CCOC(=O)N1CC[NH+](CC(O)COCc2ccccc2)CC1,geom_drugs,True,batch1,-5.582403659820557,0.2549706101417541,4.220368385314941,5.069146633148193,2.8464722633361816,1.1266236305236816,1.0,0.8535974025726318,0.47826087474823,1.0,1.6477690935134888,0.0,0.0323320031166076,2.997619152069092,0.0,0.0653295293450355,0.8943406343460083,0.0,0.0,5.0,20.0,4.0,1.0,0.0382222235202789,0.141384944319725,-5.582403659820557
KQXXVDFKCXFPEI-UHFFFAOYSA-N,KQXXVDFKCXFPEI,FC(F)(F)c1cnc(NNC(=S)Nc2ccc(Cl)cc2)c(Cl)c1,geom_drugs,True,batch1,-6.050553798675537,0.2507610023021698,1.207857370376587,2.6840579509735107,3.3830575942993164,1.000458836555481,1.0,0.9305870532989502,0.739130437374115,1.0,2.0890023708343506,0.0,0.0113207157701253,3.492624521255493,0.7291654348373413,0.0115656740963459,0.6105529069900513,0.0,0.0,3.0,15.0,4.0,0.0,0.0,0.2039204835891723,-6.050553798675537
KQYNMECQRLBFQR-UHFFFAOYSA-N,KQYNMECQRLBFQR,CCOC(=O)c1c(NC(=O)CN2CCC(C)CC2)sc(C)c1C,geom_drugs,True,batch1,-4.027845859527588,0.2616055905818939,3.315077304840088,4.531675815582275,2.403380870819092,1.142767071723938,1.0,1.0,0.5652173757553101,0.0,2.3019492626190186,0.0,0.02515241317451,4.506126403808594,0.0,0.0770606249570846,0.1292969435453415,0.0,0.0,9.0,23.0,3.0,1.0,0.0,0.1253730207681656,-4.027845859527588
KQZAADVIPYEAPV-UHFFFAOYSA-N,KQZAADVIPYEAPV,CCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccnc2)c1,geom_drugs,True,batch1,-5.815252780914307,0.231533020734787,3.6211323738098153,3.2423698902130127,0.9234827756881714,1.0681864023208618,1.0,1.0,0.6086956262588501,2.0,1.8779741525650024,0.0,0.0,4.072398662567139,0.3342655897140503,0.0,0.4214536547660827,0.0,0.0,5.0,21.0,2.0,2.0,0.0949999988079071,0.1217124313116073,-5.815252780914307
KRGVSBWMMUEUNW-UHFFFAOYSA-N,KRGVSBWMMUEUNW,CSc1ncc(CN2CCN(CCC(C)C)C(CCO)C2)cn1,geom_drugs,True,batch1,-5.664088726043701,0.2480599284172058,2.9940311908721924,4.069124221801758,2.645066261291504,1.1992831230163574,1.0,0.9751774072647096,0.5652173757553101,1.0,1.6619384288787842,0.0,0.0177589952945709,5.809029579162598,0.3365204036235809,0.0973829329013824,0.962572455406189,0.0,0.0,7.0,21.0,3.0,0.0,0.0,0.1153728365898132,-5.664088726043701
KRHGFFVACNBCKL-UHFFFAOYSA-N,KRHGFFVACNBCKL,CC(=O)c1ccc(NC(=O)C(C)NCc2ccccc2Cl)cc1,geom_drugs,True,batch1,-5.722982406616211,0.2311850041151046,2.7825236320495605,3.93963360786438,2.0548689365386963,1.0804014205932615,1.0,0.8714034557342529,0.52173912525177,2.0,1.852599620819092,0.0,0.0,4.513399124145508,0.0,0.0,0.3343702852725982,0.0,0.0,5.0,17.0,3.0,1.0,0.0,0.1485507637262344,-5.722982406616211
KRHNITUNFLTWJN-UHFFFAOYSA-N,KRHNITUNFLTWJN,Cc1cc(C)cc(OCC(=O)O/N=C(\N)c2ccccc2Cl)c1,geom_drugs,True,batch1,-3.681250810623169,0.2707898318767547,3.3133299350738525,4.348844051361084,2.407092809677124,1.0482293367385864,1.0,1.0,0.6086956262588501,0.0,2.2267956733703613,0.0,0.0410846732556819,3.5836639404296875,0.4786370396614074,0.0426247306168079,0.7866553068161011,0.0,0.0,6.0,20.0,4.0,2.0,0.1854666620492935,0.3672037422657013,-3.681250810623169
KRSWYPWIRLABIP-UHFFFAOYSA-N,KRSWYPWIRLABIP,COCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,geom_drugs,True,batch1,-5.176363468170166,0.2574878931045532,3.1394076347351074,3.529609680175781,1.550943374633789,0.9938638210296632,1.0,1.0,0.695652186870575,2.0,1.9065580368041992,0.0,0.0469369180500507,3.143911361694336,0.5010847449302673,0.0469738468527793,0.5200496315956116,0.0,0.0,8.0,21.0,5.0,3.0,0.5367857217788696,0.3502454757690429,-5.176363468170166
KRVHQUGJZLZZNE-FRKPEAEDSA-N,KRVHQUGJZLZZNE,O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1Br,geom_drugs,True,batch1,-4.611350536346436,0.2551689147949219,3.816172122955322,4.880106925964356,3.008115768432617,1.0055913925170898,1.0,0.8227894902229309,0.52173912525177,0.0,2.30836820602417,0.0,0.0,5.486654758453369,0.0581990294158458,0.0,0.789278507232666,0.0,0.0,2.0,14.0,3.0,0.0,0.4005555510520935,0.2337348908185959,-4.611350536346436
KSAAXJRGUIEHCC-UHFFFAOYSA-N,KSAAXJRGUIEHCC,O=C(CNc1ccc(Cl)cc1)NNC(=S)NCc1ccccc1,geom_drugs,True,batch1,-6.276404857635498,0.2211457043886184,3.777296304702759,4.157125473022461,2.1892752647399902,1.081978440284729,1.0,0.8454599976539612,0.5652173757553101,3.0,1.7781583070755005,0.0,0.0,5.003959655761719,0.3819889426231384,0.0,0.2709792554378509,0.0,0.0,5.0,16.0,3.0,2.0,0.0518999993801116,0.2153411209583282,-6.276404857635498
KSABWYBEPQXRRV-UHFFFAOYSA-N,KSABWYBEPQXRRV,CCCCCC(=O)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-],geom_drugs,True,batch1,-5.253892421722412,0.2418240755796432,2.2777292728424072,2.967117547988892,2.910887718200684,1.0597562789916992,1.0,0.6679243445396423,0.695652186870575,1.0,1.828007221221924,0.0,0.0,0.6799960136413574,0.9247710704803468,0.0,1.0,0.0,0.0,7.0,11.0,7.0,3.0,0.7783125042915344,0.7651603817939758,-5.253892421722412
KSEYRUGYKHXGFW-UHFFFAOYSA-O,KSEYRUGYKHXGFW,C=CC[NH+]1CCCC1CNC(=O)c1cc2nn[nH]c2cc1OC,geom_drugs,True,batch1,-5.840350151062012,0.2943899631500244,0.6184954047203064,1.380889892578125,3.052475690841675,1.0550251007080078,1.0,1.0,0.782608687877655,0.0,2.2285919189453125,0.0,0.0941816344857215,4.377987384796143,0.4027675688266754,0.1332382261753082,0.4645380675792694,1.0,0.2689398229122162,11.0,23.0,6.0,3.0,0.3477142751216888,0.1913131326436996,-5.840350151062012
KSFMYUGUDNJPKX-UHFFFAOYSA-N,KSFMYUGUDNJPKX,Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N1CCN(C)CC1,geom_drugs,True,batch1,-6.105910778045654,0.2512974441051483,0.1560746878385543,1.6866730451583862,3.4006130695343018,1.1172186136245728,1.0,1.0,0.782608687877655,1.0,1.880502343177796,0.0,0.0239412058144807,5.853079795837402,0.539735734462738,0.1391161680221557,0.3258329033851623,0.0,0.0,6.0,23.0,3.0,2.0,0.0,0.1925745159387588,-6.105910778045654
KSLIZUOIYFMWMN-UHFFFAOYSA-O,KSLIZUOIYFMWMN,Cc1nc(NCC[NH+]2CCOCC2)c2oc3ccccc3c2n1,geom_drugs,True,batch1,-6.110567569732666,0.2681890428066253,3.494011640548706,3.5551586151123047,1.3888328075408936,1.0270967483520508,1.0,0.9410965442657472,0.6086956262588501,2.0,1.830751180648804,0.0,0.0771490111947059,4.75029993057251,0.5866550207138062,0.140695258975029,1.0,0.0,0.0,11.0,16.0,3.0,4.0,0.0384999997913837,0.1338050365447998,-6.110567569732666
KSWIZWIRPZPLCA-UHFFFAOYSA-N,KSWIZWIRPZPLCA,O=[N+]([O-])c1ccccc1CN1CCN(Cc2ccccn2)CC1,geom_drugs,True,batch1,-4.965216159820557,0.2918965816497803,3.133962392807007,2.9879653453826904,1.974154591560364,1.0436415672302246,1.0,1.0,0.6086956262588501,0.0,2.243941307067871,0.0,0.0875016823410987,4.184835433959961,0.3530155718326568,0.111512117087841,0.4729372859001159,0.0,0.0,6.0,24.0,3.0,1.0,0.0209166668355464,0.0993239134550094,-4.965216159820557
KSYCFRDZEGMVFC-UHFFFAOYSA-N,KSYCFRDZEGMVFC,Cc1cccc(CSC(Nc2ccc(F)cc2)=C(C#N)C#N)c1,geom_drugs,True,batch1,-4.953193187713623,0.2529604732990265,4.20892858505249,4.230642318725586,1.0639665126800537,1.0354121923446655,1.0,0.8973469734191895,0.47826087474823,0.0,2.451077461242676,0.0,0.0,4.788851261138916,0.4888504147529602,0.0,1.0,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.1576235443353653,-4.953193187713623
KSZVKJDRVNASKH-UHFFFAOYSA-N,KSZVKJDRVNASKH,O=[N+]([O-])c1cc([N+](=O)[O-])c(CCN2CCOCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-3.406406879425049,0.2492783218622207,5.0672149658203125,4.314383506774902,2.351919174194336,0.9638996124267578,0.8274999856948853,0.6282434463500977,0.3478260934352875,0.0,2.35559606552124,0.0,0.0707978308200836,2.7228691577911377,0.7778531908988953,0.0749440491199493,1.0,0.0,0.0,7.0,15.0,3.0,2.0,0.372227281332016,0.1286866962909698,-3.406406879425049
KTRRUWMJMNXPMQ-DEDYPNTBSA-N,KTRRUWMJMNXPMQ,N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)c1nnc2n1CCCCC2,geom_drugs,True,batch1,-5.394287109375,0.252935916185379,3.777865886688232,3.271902322769165,3.092029333114624,1.0358422994613647,1.0,0.9232904314994812,0.5652173757553101,0.0,2.289509534835815,0.0,0.0,2.79480528831482,0.7284735441207886,0.0,0.5781834721565247,0.0,0.0,8.0,19.0,4.0,1.0,0.2098888903856277,0.1679002344608307,-5.394287109375
KUELIABHYXYLEG-UHFFFAOYSA-N,KUELIABHYXYLEG,O=C(O)c1cc([N+](=O)[O-])c(NCc2cccnc2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-4.017251491546631,0.2360941171646118,4.540399074554443,5.648069858551025,2.3359971046447754,0.9220645427703856,0.8645704388618469,0.598231315612793,0.4347825944423675,0.0,2.275770902633667,0.0,0.0,6.254835605621338,0.1197830811142921,0.0,0.7766972184181213,0.0,0.0,3.0,12.0,4.0,1.0,0.5899999737739563,0.1716415584087371,-4.017251491546631
KUHORJHXHLMQHF-MRXNPFEDSA-N,KUHORJHXHLMQHF,Cc1ccc2oc(C(=O)N3CCN(C)C[C@@H]3C(C)C)c(C)c2c1,geom_drugs,True,batch1,-5.211951732635498,0.2506992220878601,3.8979029655456543,4.120100975036621,1.513627529144287,1.1127455234527588,1.0,1.0,0.5652173757553101,0.0,2.1443793773651123,0.0,0.0002640822494868,7.879732131958008,0.2308327704668045,0.1260432749986648,0.5046930909156799,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.3092693984508514,-5.211951732635498
KUIJNBRJGPMTNB-RQZCQDPDSA-N,KUIJNBRJGPMTNB,CCNc1nc(NC(C)C)nc(Oc2ccc(/C=N/O)cc2)n1,geom_drugs,True,batch1,-5.156557559967041,0.264969527721405,2.713693380355835,3.985746383666992,2.210542678833008,1.0440716743469238,1.0,0.7935730814933777,0.6086956262588501,1.0,2.046204805374145,0.0,0.0499333217740058,1.7034045457839966,0.3192470669746399,0.0874124839901924,1.0,1.0,0.2683978378772735,4.0,14.0,5.0,3.0,0.4640625119209289,0.2460528761148452,-5.156557559967041
KUMJOEIDUBIZBL-UHFFFAOYSA-N,KUMJOEIDUBIZBL,Cc1ccsc1C(=O)C1CCCN(Cc2cnc(N(C)C)s2)C1,geom_drugs,True,batch1,-4.704399585723877,0.2592241168022156,3.665781021118164,3.8650293350219727,0.9940903186798096,1.1389820575714111,1.0,1.0,0.6086956262588501,0.0,2.1966917514801025,0.0,0.0197994969785213,5.179305076599121,0.0,0.1054477915167808,0.6605846881866455,0.0,0.0,8.0,23.0,2.0,0.0,0.0,0.2041116058826446,-4.704399585723877
KUVBPQUIWZPFRC-UHFFFAOYSA-N,KUVBPQUIWZPFRC,CN(C)S(=O)(=O)c1cc(C(=O)O)c(NC2CCCCC2)cc1Cl,geom_drugs,True,batch1,-3.863704919815064,0.250736802816391,3.2963743209838867,4.498834133148193,2.421668529510498,1.1021648645401,1.0,0.9589627385139464,0.6086956262588501,0.0,2.1265556812286377,0.0,0.0,2.773573398590088,0.0,0.0,0.7349449396133423,0.0,0.0,3.0,18.0,3.0,2.0,0.2225833386182785,0.2044042646884918,-3.863704919815064
KVGFHVXQOJFYEL-CAOOACKPSA-N,KVGFHVXQOJFYEL,O=[N+]([O-])c1cc(/C=N/NC(=S)Nc2ccccc2Cl)ccc1Cl,geom_drugs,True,batch1,-5.081155300140381,0.253581166267395,0.5058341026306152,1.856324791908264,3.152870416641236,1.0254623889923096,1.0,0.8154478669166565,0.6086956262588501,0.0,2.1532351970672607,0.0,0.0,3.8897199630737305,0.6728084683418274,0.0,0.5927509069442749,0.0,0.0,3.0,13.0,3.0,1.0,0.163000002503395,0.1535599082708358,-5.081155300140381
KVKNNWCEKLSEQH-KOWPSSNVSA-N,KVKNNWCEKLSEQH,Clc1ccccc1CN1CCN(/N=C/C=C/c2ccco2)CC1,geom_drugs,True,batch1,-5.656121253967285,0.2701256573200226,3.8458809852600098,4.346689224243164,1.9893836975097656,1.0856773853302002,1.0,1.0,0.6086956262588501,0.0,2.296459913253784,0.0,0.0423723272979259,4.497259616851807,0.0,0.1290710866451263,0.3873096406459808,0.0,0.0,7.0,26.0,2.0,1.0,0.0,0.3015166223049164,-5.656121253967285
KVKNNWCEKLSEQH-QZMFMALVSA-N,KVKNNWCEKLSEQH,Clc1ccccc1CN1CCN(/N=C/C=C\c2ccco2)CC1,geom_drugs,True,batch1,-5.910430908203125,0.2807445228099823,3.5408992767333984,4.333352565765381,1.485947847366333,1.081892490386963,1.0,1.0,0.6086956262588501,0.0,2.294262170791626,0.0,0.0657704621553421,3.284587860107422,0.0,0.1317764371633529,0.5099074244499207,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.1325635612010955,-5.910430908203125
KVNPXDSQQHXYPR-UHFFFAOYSA-N,KVNPXDSQQHXYPR,N/C(=N\OC(=O)CCCOc1ccccc1)c1cccc(Br)c1,geom_drugs,True,batch1,-3.35523533821106,0.2677173614501953,0.9190579056739808,1.918044686317444,3.251955509185791,1.0705376863479614,1.0,0.7976417541503906,0.5652173757553101,0.0,2.1041297912597656,0.0,0.0361282490193843,2.3552963733673096,0.8672850131988525,0.043183397501707,1.0,0.0,0.0,5.0,16.0,5.0,2.0,0.2318333387374878,0.2681408524513244,-3.35523533821106
KVQKGENMKPNGHU-UHFFFAOYSA-N,KVQKGENMKPNGHU,Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1,geom_drugs,True,batch1,-6.3603515625,0.2347191870212555,3.805098533630371,5.036708831787109,2.603246688842773,1.01310396194458,1.0,0.8973469734191895,0.52173912525177,2.0,1.831568956375122,0.0,0.0004679828416556,7.2358078956604,0.0,0.0549135245382785,0.7622366547584534,0.0,0.0,4.0,18.0,3.0,2.0,0.4401666522026062,0.1998162716627121,-6.3603515625
KVRZGGZYHGXCED-UHFFFAOYSA-N,KVRZGGZYHGXCED,CCOC(=O)c1ccc(NP(C)(=O)Oc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,-5.187221050262451,0.2638264894485473,3.5445094108581543,3.0907373428344727,1.8143064975738523,1.074236512184143,1.0,0.8973469734191895,0.52173912525177,0.0,2.355771064758301,0.0,0.0277242176234722,2.081378698348999,0.7170256972312927,0.0379069596529006,0.8291928768157959,1.0,0.4217102229595184,7.0,18.0,3.0,3.0,0.0463000014424324,0.2072665244340896,-5.187221050262451
KVYUUDFRZRYYEE-UHFFFAOYSA-O,KVYUUDFRZRYYEE,CCCOC(=O)CCCCCCCCC(O)C[NH+]1CCCCC1,geom_drugs,True,batch1,-4.246135234832764,0.2658388614654541,0.9935837388038636,1.6476246118545532,3.092534303665161,1.269706130027771,1.0,1.0,0.5652173757553101,1.0,1.8862545490264893,0.0,0.0573988370597362,2.1927173137664795,0.3681653141975403,0.0739714056253433,1.0,1.0,0.9631592631340028,9.0,28.0,2.0,3.0,0.0,0.2133835256099701,-4.246135234832764
KVZQWESCFRSSID-UHFFFAOYSA-N,KVZQWESCFRSSID,N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1,geom_drugs,True,batch1,-6.141039371490479,0.2364499419927597,3.1418275833129883,4.402588367462158,3.03116774559021,1.0035555362701416,1.0,0.8920621871948242,0.6086956262588501,2.0,1.8698055744171145,0.0,0.00241843261756,6.839578628540039,0.0,0.1326746940612793,0.6739909052848816,0.0,0.0,5.0,14.0,3.0,2.0,0.1193333342671394,0.1254912614822387,-6.141039371490479
KWCXMEVQZVHDRD-UHFFFAOYSA-N,KWCXMEVQZVHDRD,O=c1c2[nH]c3cccc(Cl)c3c2ncn1CCN1CCCCC1,geom_drugs,True,batch1,-6.928491592407227,0.3003424406051636,0.754634439945221,2.3798370361328125,3.0844297409057617,1.0394551753997805,1.0,1.0,0.782608687877655,1.0,1.9461817741394043,0.0,0.1280128210783004,2.714998722076416,0.3637767136096954,0.1357665657997131,0.8772709369659424,0.0,0.0,10.0,22.0,5.0,2.0,0.0,0.1624163687229156,-6.928491592407227
KWFHBIXCKVTOCW-UHFFFAOYSA-N,KWFHBIXCKVTOCW,COc1cc(OC)c(OC)cc1CN1CCc2ccccc2C1,geom_drugs,True,batch1,-5.478888988494873,0.2725106179714203,3.86470365524292,5.085676670074463,2.841667890548706,1.0758709907531738,1.0,1.0,0.52173912525177,0.0,2.222196817398072,0.0,0.0471241101622581,4.191623210906982,0.2332909852266311,0.120513416826725,0.5138427019119263,0.0,0.0,4.0,22.0,2.0,2.0,0.0,0.1209575980901718,-5.478888988494873
KWJOIVVVGPKXJB-UHFFFAOYSA-N,KWJOIVVVGPKXJB,CN(C)S(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch1,-6.135163307189941,0.2519304156303406,3.1527507305145264,4.1042304039001465,1.908856511116028,1.075068116188049,1.0,0.9792460799217224,0.6086956262588501,0.0,2.236357927322388,0.0,0.0013407377991825,7.585475921630859,0.3872844278812408,0.1642385125160217,0.4027565121650696,0.0,0.0,9.0,23.0,5.0,0.0,0.0,0.1972926557064056,-6.135163307189941
KWJOJWBRBSATIB-UHFFFAOYSA-N,KWJOJWBRBSATIB,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccccc1Br,geom_drugs,True,batch1,-6.215325832366943,0.2955463230609894,3.3093857765197754,1.951138138771057,1.1656773090362549,1.0767312049865725,1.0,1.0,0.5652173757553101,1.0,1.9291430711746216,0.0,0.1205891296267509,3.077345132827759,0.6031793355941772,0.1210435330867767,0.3408598005771637,0.0,0.0,12.0,24.0,3.0,3.0,0.0,0.135869413614273,-6.215325832366943
KWPWPDLRHPHSLD-UHFFFAOYSA-N,KWPWPDLRHPHSLD,CN1C2CCC1CC(NC(=O)CSCc1ccc(Cl)cc1Cl)C2,geom_drugs,True,batch1,-5.474802494049072,0.268427163362503,0.5008978247642517,1.7444411516189575,3.2464616298675537,1.1602294445037842,1.0,1.0,0.6521739363670349,0.0,2.3563015460968018,0.0,0.0405335202813148,5.375651836395264,0.6202875375747681,0.1323559135198593,0.303790271282196,0.0,0.0,7.0,22.0,3.0,2.0,0.0,0.1590228825807571,-5.474802494049072
KWSJNROGXMPADP-UHFFFAOYSA-N,KWSJNROGXMPADP,CCOCCCNCc1ccc(OCc2ccccc2Cl)cc1,geom_drugs,True,batch1,-5.319466590881348,0.2905389964580536,1.6130856275558472,0.2796189785003662,2.2834548950195312,1.1404731273651123,1.0,1.0,0.6086956262588501,2.0,1.937578558921814,0.0,0.1338570863008499,3.561154127120972,0.8110484480857849,0.1382938474416732,1.0,1.0,0.9940324425697328,9.0,22.0,1.0,3.0,0.0,0.1908002197742462,-5.319466590881348
KXFYGCOGCADHLM-UHFFFAOYSA-N,KXFYGCOGCADHLM,COc1ccccc1C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,geom_drugs,True,batch1,-5.350277900695801,0.2605577409267425,4.701080799102783,5.760634422302246,2.9410314559936523,1.123612880706787,1.0,0.9468167424201964,0.47826087474823,0.0,2.1433522701263428,0.0,0.0224574822932481,5.353686809539795,0.0,0.1432172954082489,0.9732652306556702,0.0,0.0,2.0,17.0,1.0,0.0,0.0,0.1867188811302185,-5.350277900695801
KXJASCAFXNJTIL-UHFFFAOYSA-N,KXJASCAFXNJTIL,COC(CNc1nc(SC)nc2sc3c(c12)CCN(C)C3)OC,geom_drugs,True,batch1,-3.579285144805908,0.2447134107351303,5.602627754211426,5.939401149749756,1.5350160598754885,1.1145232915878296,0.8510600924491882,0.676061749458313,0.3478260934352875,1.0,2.0679941177368164,0.0,0.0919802337884903,1.7754327058792114,0.8784157633781433,0.1527681946754455,1.0,0.0,0.0,5.0,15.0,1.0,3.0,0.0,0.1612249165773391,-3.579285144805908
KXLWGISGAYOVMY-UHFFFAOYSA-N,KXLWGISGAYOVMY,FC(F)(F)c1cnc(NNC(=S)Nc2ccccc2Cl)c(Cl)c1,geom_drugs,True,batch1,-5.951931476593018,0.2607216536998749,0.801946759223938,2.4439425468444824,3.2333285808563232,0.9995698928833008,1.0,0.9305870532989502,0.739130437374115,0.0,2.264374256134033,0.0,0.011032753624022,3.607990264892578,0.7138593196868896,0.011501558125019,0.6017991304397583,0.0,0.0,4.0,15.0,4.0,1.0,0.0,0.1915457546710968,-5.951931476593018
KXPLUTCHIGLLEB-UHFFFAOYSA-N,KXPLUTCHIGLLEB,CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(C)cc21,geom_drugs,True,batch1,-5.3061203956604,0.2414113581180572,3.404623031616211,3.9007372856140137,1.506569266319275,1.072143316268921,1.0,1.0,0.6521739363670349,1.0,1.9917652606964111,0.0,0.0,4.111405372619629,0.3024225831031799,0.0,1.0,0.0,0.0,12.0,22.0,5.0,2.0,0.0261111110448837,0.1111571565270423,-5.3061203956604
KXRGVXSOLQFKGF-UHFFFAOYSA-N,KXRGVXSOLQFKGF,COc1cc(NC(C)CCc2ccccc2)cc(OC)c1OC,geom_drugs,True,batch1,-5.779104709625244,0.2405396550893783,3.308795690536499,4.538761615753174,2.150914192199707,1.115928292274475,1.0,1.0,0.5652173757553101,1.0,1.9174305200576784,0.0,0.0,7.284445285797119,0.2005674988031387,0.0,0.2700535953044891,0.0,0.0,6.0,26.0,1.0,1.0,0.0,0.1788278371095657,-5.779104709625244
KXSANEXATXVKJR-UHFFFAOYSA-N,KXSANEXATXVKJR,Cc1ccc(OCC(=O)NNC(=S)NC(=O)C(C)(C)C)c(Br)c1,geom_drugs,True,batch1,-5.471476078033447,0.2203695327043533,2.826831102371216,3.20995831489563,1.245266318321228,1.1321864128112793,1.0,0.9703129529953004,0.695652186870575,3.0,1.856533408164978,0.0,0.0,3.755599021911621,0.0,0.0,0.265861451625824,0.0,0.0,6.0,16.0,4.0,2.0,0.2162222266197204,0.139294758439064,-5.471476078033447
KXUMMGRAULKKMW-UHFFFAOYSA-N,KXUMMGRAULKKMW,CC1CCCC(NC(=O)CC2Nc3ccccc3NC2=O)C1C,geom_drugs,True,batch1,-6.493188381195068,0.2409173995256424,0.2160421907901764,1.6743751764297483,3.39198899269104,1.0922436714172363,1.0,1.0,0.695652186870575,1.0,1.9060863256454468,0.0,0.0,1.9525750875473025,0.5642141103744507,0.0,1.0,1.0,0.4143908321857452,9.0,19.0,5.0,2.0,0.1704999953508377,0.2218430042266845,-6.493188381195068
KYBLETXRWFZIMH-UHFFFAOYSA-N,KYBLETXRWFZIMH,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2Cl)CC1,geom_drugs,True,batch1,-7.448312759399414,0.274955540895462,2.696017265319824,1.8017990589141848,2.250887632369995,1.1376917362213137,1.0,1.0,0.6521739363670349,1.0,1.9343726634979248,0.0,0.0769585520029068,3.173304796218872,0.8870058059692383,0.0769722610712051,0.7920536994934082,1.0,0.5495045185089111,10.0,27.0,2.0,2.0,0.0,0.1636746227741241,-7.448312759399414
KYDNJCDNCBBPRQ-UHFFFAOYSA-O,KYDNJCDNCBBPRQ,Cc1ccc(S(=O)(=O)N2CC[NH+](C3CC4CCC3C4)CC2)cc1,geom_drugs,True,batch1,-6.199587821960449,0.2966089844703674,1.7870163917541504,1.6538890600204468,2.176048755645752,1.1226093769073486,1.0,1.0,0.695652186870575,0.0,2.2512307167053223,0.0,0.1025476455688476,3.811988592147827,0.3769501745700836,0.1126133278012275,0.5196689963340759,0.0,0.0,9.0,23.0,4.0,1.0,0.0,0.1338140815496444,-6.199587821960449
KYJZBGAMHLCFOI-UHFFFAOYSA-O,KYJZBGAMHLCFOI,COc1ccc(C[NH2+]CC(=O)N2CCC3(CC2)OCCO3)cc1,geom_drugs,True,batch1,-4.97076416015625,0.2447907924652099,4.417308807373047,5.2890305519104,3.405418634414673,1.0873404741287231,0.9928765296936036,0.8235852122306824,0.4347825944423675,1.0,1.8919423818588257,0.0,0.012335387058556,5.818993091583252,0.0,0.1370575278997421,0.4145630896091461,0.0,0.0,2.0,17.0,2.0,1.0,0.0256111118942499,0.1872104555368423,-4.97076416015625
KYQYSANJUCXXCA-AWQFTUOYSA-N,KYQYSANJUCXXCA,COc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(Cl)cc1,geom_drugs,True,batch1,-3.7374322414398193,0.2550243139266968,3.5129199028015137,3.1185731887817383,0.696549117565155,1.04401433467865,1.0,0.6938678622245789,0.52173912525177,1.0,2.0020453929901123,0.0,0.0278265383094549,1.892124891281128,0.7520928382873535,0.0426754765212535,0.2053542882204055,2.0,1.4172662496566772,9.0,12.0,4.0,0.0,0.3913333415985107,0.1348479390144348,-3.7374322414398193
KYTSCFXYNMYHRO-UHFFFAOYSA-N,KYTSCFXYNMYHRO,CC(O)CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1,geom_drugs,True,batch1,-5.234901428222656,0.2325509190559387,3.897400379180908,4.862693786621094,1.9120428562164309,1.0430394411087036,1.0,0.7279486656188965,0.47826087474823,2.0,1.8521074056625368,0.0,0.0,7.019962310791016,0.114461712539196,0.0,0.1829838007688522,0.0,0.0,4.0,17.0,4.0,2.0,0.4593333303928375,0.3716644048690796,-5.234901428222656
KYYQXFGUQDRCMC-UHFFFAOYSA-N,KYYQXFGUQDRCMC,CNC(=S)Nc1cc(OC)c(NC(=O)c2ccco2)cc1OC,geom_drugs,True,batch1,-5.571661949157715,0.2530706524848938,2.0049078464508057,1.819995164871216,2.4158430099487305,1.0335197448730469,1.0,1.0,0.739130437374115,0.0,2.238995313644409,0.0,0.0,2.906142473220825,0.6424109935760498,0.0,1.0,0.0,0.0,2.0,20.0,5.0,6.0,0.2947618961334228,0.4121076166629791,-5.571661949157715
KZBDOOQOXRAPQK-UHFFFAOYSA-N,KZBDOOQOXRAPQK,COc1ccnc(CSC(N)=Nc2ccccc2C(F)(F)F)c1,geom_drugs,True,batch1,-5.265739917755127,0.2290425151586532,3.663760900497437,2.649579763412476,0.8994728922843933,1.0021218061447144,0.9288435578346252,0.7238799929618835,0.4347825944423675,1.0,1.8555121421813965,0.0,0.002956808777526,5.617672443389893,0.8614071011543274,0.012748273089528,0.5941916108131409,0.0,0.0,5.0,15.0,2.0,2.0,0.0041666668839752,0.1281576454639434,-5.265739917755127
KZLHEJJWQRKCFX-UHFFFAOYSA-N,KZLHEJJWQRKCFX,CNC(C(=O)c1ccccc1)C(OC(C)C)c1ccc(Cl)cc1,geom_drugs,True,batch1,-5.437397480010986,0.2504674792289734,2.655395746231079,3.577305555343628,1.8381143808364868,1.1221505403518677,1.0,1.0,0.6521739363670349,0.0,2.2011258602142334,0.0,0.0,2.980788230895996,0.0,0.0,0.5342583656311035,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.1652611196041107,-5.437397480010986
KZYQYZPANJVPPY-UHFFFAOYSA-N,KZYQYZPANJVPPY,CCc1ccc2c(c1)C1(NN=C(c3ccc(C)cc3)S1)C(=O)N2,geom_drugs,True,batch1,-5.324019908905029,0.2532946765422821,3.787829875946045,3.6272146701812735,0.7757644057273865,1.029849410057068,1.0,0.8454599976539612,0.52173912525177,0.0,2.3108508586883545,0.0,0.0,6.618494987487793,0.1417818665504455,0.0,0.4142157435417175,0.0,0.0,10.0,16.0,2.0,0.0,0.0,0.1216233819723129,-5.324019908905029
LAHHBAVOMCLJRP-UHFFFAOYSA-N,LAHHBAVOMCLJRP,CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)cc1N,geom_drugs,True,batch1,-4.8067474365234375,0.2635327577590942,1.305749535560608,1.5806617736816406,3.0305778980255127,1.0501792430877686,1.0,0.9929835200309752,0.695652186870575,0.0,2.2436299324035645,0.0,0.0251531451940536,1.6828901767730713,0.4348419904708862,0.0447185561060905,0.8237512707710266,0.0,0.0,3.0,18.0,5.0,3.0,0.2105000019073486,0.1799007654190063,-4.8067474365234375
LAHWQRXEXXAMKI-UHFFFAOYSA-N,LAHWQRXEXXAMKI,Cc1ccc(C)c(NC(=S)NCC(c2ccccc2)N(C)C)c1,geom_drugs,True,batch1,-5.67587947845459,0.2636108100414276,1.9318076372146609,3.438136339187622,2.451799869537353,1.151713252067566,1.0,1.0,0.6086956262588501,0.0,2.167070150375366,0.0,0.0297332070767879,5.69047212600708,0.4175814986228943,0.1401729881763458,1.0,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.1531374305486679,-5.67587947845459
LAIKYBPGJIDSCG-UHFFFAOYSA-N,LAIKYBPGJIDSCG,CCOC(=O)c1ccc(NC(=S)N2CCN(CCO)CC2)cc1,geom_drugs,True,batch1,-5.362405300140381,0.2729434669017792,1.33261239528656,2.615072727203369,2.580073595046997,1.109591364860535,1.0,1.0,0.6521739363670349,1.0,2.0504050254821777,0.0,0.071822203695774,2.7117669582366943,0.802659273147583,0.0762323960661888,1.0,0.0,0.0,8.0,21.0,3.0,3.0,0.0419999994337558,0.1854548454284668,-5.362405300140381
LAJSBHAVECXRJL-CMDGGOBGSA-N,LAJSBHAVECXRJL,COCCOC(=O)C1=C(C)NC(=S)NC1/C=C/c1ccccc1,geom_drugs,True,batch1,-5.108031749725342,0.2092210799455642,4.285834789276123,5.07106351852417,1.6170260906219482,1.0822079181671145,0.8714034557342529,0.8714034557342529,0.3913043439388275,1.0,2.0965652465820312,0.0,0.0005113713559694,7.132994174957275,0.0176790375262498,0.048891257494688,0.5860207080841064,0.0,0.0,2.0,17.0,0.0,1.0,0.0,0.1768908500671386,-5.108031749725342
LANJUGQIVXWXNW-UHFFFAOYSA-N,LANJUGQIVXWXNW,CCCS(=O)(=O)N1CCCC(C(=O)NCCN2CCOCC2)C1,geom_drugs,True,batch1,-5.754980564117432,0.2886998653411865,2.0466694831848145,0.976839244365692,2.135336399078369,1.1650179624557495,1.0,1.0,0.695652186870575,0.0,2.261604785919189,0.0,0.0856308788061142,4.454160213470459,0.9394714832305908,0.1268842816352844,1.0,1.0,0.9230642914772034,15.0,26.0,5.0,3.0,0.2255952358245849,0.1264125257730484,-5.754980564117432
LASGEMOQFMYNOO-UHFFFAOYSA-N,LASGEMOQFMYNOO,Cc1ccc(N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)cc1,geom_drugs,True,batch1,-6.102427005767822,0.2506114542484283,2.9709789752960205,2.888253688812256,1.319232940673828,1.110451579093933,1.0,1.0,0.6521739363670349,0.0,2.264289379119873,0.0,0.0,4.6125664710998535,0.3848232924938202,0.0,0.7646355032920837,0.0,0.0,11.0,25.0,3.0,3.0,0.0,0.2232282608747482,-6.102427005767822
LAYHDBGCZFSIEI-UHFFFAOYSA-N,LAYHDBGCZFSIEI,CC(NC(=O)c1ccncc1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch1,-3.9107069969177246,0.2393104434013366,4.831151008605957,5.905417919158936,2.3334524631500244,1.0842437744140625,0.9928765296936036,0.8754721879959106,0.4347825944423675,1.0,1.8170554637908936,0.0,0.0,7.565065383911133,0.0,0.0,0.2386810183525085,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.239173948764801,-3.9107069969177246
LBBDDTWPDCMTDV-UHFFFAOYSA-N,LBBDDTWPDCMTDV,CN(C)CCCNC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1,geom_drugs,True,batch1,-5.444419860839844,0.288673460483551,3.0486867427825928,3.9748106002807617,2.4240200519561768,1.052645206451416,1.0,1.0,0.6086956262588501,1.0,1.7404240369796753,0.0,0.1034810319542884,2.084502935409546,0.9636586308479308,0.141241580247879,1.0,1.0,0.8811646103858948,9.0,23.0,4.0,2.0,0.069333329796791,0.1252430975437164,-5.444419860839844
LBHLPIILGWKPLK-VCHYOVAHSA-N,LBHLPIILGWKPLK,Cc1cccc(C)c1NC(=S)N/N=C/c1ccccc1C(=O)O,geom_drugs,True,batch1,-5.343260288238525,0.2422509491443634,2.356819868087769,3.148978471755981,1.9265278577804563,1.0493476390838623,1.0,0.8413913249969482,0.695652186870575,1.0,1.9469362497329712,0.0,0.0,2.1512911319732666,0.8080002665519714,0.0,1.0,0.0,0.0,6.0,14.0,5.0,3.0,0.2286666631698608,0.1524520069360733,-5.343260288238525
LBLQFHVWJCFFNM-UHFFFAOYSA-N,LBLQFHVWJCFFNM,O=C(Nc1ccc(F)c(Cl)c1)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch1,-5.285437107086182,0.2211252003908157,4.881360530853272,5.017561435699463,0.4266035854816437,1.0191254615783691,0.9083669185638428,0.7238799929618835,0.4347825944423675,1.0,1.861943006515503,0.0,0.0,5.93235969543457,0.3420091271400451,0.0,0.7530825138092041,0.0,0.0,2.0,15.0,3.0,2.0,0.0,0.1559152901172638,-5.285437107086182
LBPNLUVZWPDUSQ-UHFFFAOYSA-N,LBPNLUVZWPDUSQ,Cn1cccc1CN1CCN(C(=O)COc2ccccc2)CC1,geom_drugs,True,batch1,-5.860866069793701,0.2762096226215362,2.43310809135437,3.739083051681519,3.25732946395874,1.0794552564620972,1.0,1.0,0.695652186870575,0.0,2.291318416595459,0.0,0.0555565804243087,4.976112842559815,0.4119608104228973,0.1222473010420799,1.0,0.0,0.0,1.0,25.0,4.0,2.0,0.0,0.2371968179941177,-5.860866069793701
LBQHDKGAMWIKTR-UHFFFAOYSA-N,LBQHDKGAMWIKTR,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(Br)o2)cc1,geom_drugs,True,batch1,-4.897375106811523,0.2322380989789962,0.359663724899292,1.5843660831451416,3.3597605228424072,1.0496344566345217,1.0,0.7676295638084412,0.6086956262588501,2.0,1.9402616024017327,0.0,0.0,3.1159613132476807,0.5854645371437073,0.0,0.6980767250061035,0.0,0.0,5.0,13.0,4.0,3.0,0.2596666812896728,0.1728832423686981,-4.897375106811523
LBWVREOTAAHOFB-UHFFFAOYSA-N,LBWVREOTAAHOFB,Cc1ccccc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.555018901824951,0.2888489961624145,1.096892237663269,2.450924158096313,3.1479501724243164,1.0936774015426636,1.0,1.0,0.695652186870575,0.0,2.224869966506958,0.0,0.0843554958701133,3.37801194190979,0.5798661708831787,0.0850264206528663,1.0,0.0,0.0,10.0,24.0,4.0,1.0,0.0,0.0847992375493049,-5.555018901824951
LBXAQJLJXKIVBC-UHFFFAOYSA-N,LBXAQJLJXKIVBC,CC1=C(C(=O)N2CCOCC2)C(c2ccc(Cl)cc2)NC(=S)N1,geom_drugs,True,batch1,-4.827250957489014,0.1966904103755951,4.827709197998047,5.054983615875244,0.9225388765335084,1.0715699195861816,0.8210479021072388,0.7336087822914124,0.3913043439388275,1.0,1.9568995237350464,0.0,0.0,6.256011009216309,0.2115515023469925,0.0,0.8936607837677002,0.0,0.0,2.0,13.0,1.0,2.0,0.0,0.1353582888841629,-4.827250957489014
LBZHKJRGPRPERL-KGENOOAVSA-N,LBZHKJRGPRPERL,Cc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)c(C)c1,geom_drugs,True,batch1,-5.197739124298096,0.290840208530426,1.9781147241592407,3.1232054233551025,2.805727243423462,1.0985805988311768,1.0,1.0,0.6521739363670349,0.0,2.302441596984864,0.0,0.0889828652143478,3.920919895172119,0.4413208961486816,0.1013292595744133,0.9343100786209106,0.0,0.0,8.0,25.0,4.0,0.0,0.0,0.1410599201917648,-5.197739124298096
LCEWPYXCCGPGDU-UHFFFAOYSA-N,LCEWPYXCCGPGDU,CC(=O)N(C1=C(N)C(=O)c2ccccc2C1=O)c1ccccc1,geom_drugs,True,batch1,-4.05283260345459,0.1606941670179367,5.937726974487305,6.921134948730469,2.394892454147339,0.9723584055900574,0.6460495591163635,0.6201061010360718,0.304347813129425,1.0,1.8745609521865845,0.0,6.351418164740608e-07,9.601743698120115,0.0,0.0357684269547462,0.2276616841554641,0.0,0.0,0.0,11.0,0.0,1.0,0.0,0.1457565575838089,-4.05283260345459
LCPGHQQOSLCWNT-UHFFFAOYSA-N,LCPGHQQOSLCWNT,CCOC(=O)N1CCN(CC(O)c2ccc3cc[nH]c3c2)CC1,geom_drugs,True,batch1,-5.903280735015869,0.2400750666856765,3.893141269683838,5.012744426727295,2.450141191482544,1.0686451196670532,1.0,0.953302562236786,0.52173912525177,2.0,1.8045719861984253,0.0,0.0190147180110216,1.3471754789352417,0.6322283148765564,0.0448558032512664,1.0,0.0,0.0,2.0,22.0,4.0,2.0,0.0977777764201164,0.263582706451416,-5.903280735015869
LCPLYSKJFSJOKV-UHFFFAOYSA-N,LCPLYSKJFSJOKV,CCCCNC(=S)N1CCn2cccc2C1c1ccc(F)cc1,geom_drugs,True,batch1,-4.489097595214844,0.220967411994934,4.674920082092285,5.478293418884277,1.681729435920715,1.0979498624801636,0.9206330180168152,0.7976417541503906,0.4347825944423675,1.0,1.772982120513916,0.0,0.0,6.569118499755859,0.0,0.0,0.3210190832614898,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.4142369031906128,-4.489097595214844
LCWQUHMXFPMYBO-UHFFFAOYSA-N,LCWQUHMXFPMYBO,NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2ccc(Br)o2)cc1,geom_drugs,True,batch1,-4.397577285766602,0.2731117010116577,1.2482420206069946,1.1157515048980713,2.9618828296661377,1.0350106954574585,1.0,0.7416861057281494,0.6521739363670349,0.0,2.39727520942688,0.0,0.0447292439639568,3.4006659984588623,0.0,0.0451817922294139,0.6492207050323486,2.0,0.5258819460868835,7.0,12.0,5.0,2.0,0.6922916769981384,0.4014815986156463,-4.397577285766602
LCYUQYXFWWZKIS-UHFFFAOYSA-N,LCYUQYXFWWZKIS,CCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1,geom_drugs,True,batch1,-4.886065006256104,0.2415039986371994,0.443374752998352,1.7273112535476685,3.174148797988892,1.0691039562225342,1.0,0.6938678622245789,0.5652173757553101,1.0,2.017042398452759,0.0,0.0,4.916060924530029,0.174734279513359,0.0,0.6120150089263916,1.0,0.3517098128795624,5.0,12.0,4.0,2.0,0.1363999992609024,0.1603660881519317,-4.886065006256104
LDBGOOOMIGZXDK-UHFFFAOYSA-N,LDBGOOOMIGZXDK,N=C1C(c2ccccc2)=C(O)CN1c1cccc(S(N)(=O)=O)c1,geom_drugs,True,batch1,-7.006793975830078,0.2455919086933136,2.4813177585601807,3.4664382934570312,2.922338962554932,1.001204252243042,1.0,1.0,0.6521739363670349,1.0,1.6505776643753052,0.0,0.0,7.487921237945557,0.1973875015974044,0.0,0.8148382902145386,0.0,0.0,5.0,19.0,3.0,1.0,0.3956666588783264,0.2088541984558105,-7.006793975830078
LDHXJYGJEQNKCT-UHFFFAOYSA-N,LDHXJYGJEQNKCT,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(F)cc1,geom_drugs,True,batch1,-6.443405151367188,0.2438415139913559,2.175755262374878,3.0065853595733643,3.0610344409942627,1.0217347145080566,1.0,1.0,0.695652186870575,1.0,1.9947870969772337,0.0,0.0,5.167437076568604,0.1853021085262298,0.0,0.7666798233985901,0.0,0.0,8.0,21.0,4.0,3.0,0.0,0.1619712114334106,-6.443405151367188
LDJNCBCUJZPRIR-UHFFFAOYSA-N,LDJNCBCUJZPRIR,CCN1CCSc2ccc(C(=O)NCc3ccccc3F)cc21,geom_drugs,True,batch1,-6.664316654205322,0.2417682111263275,4.3357415199279785,5.205428123474121,2.44481897354126,1.0612759590148926,1.0,1.0,0.52173912525177,1.0,2.071975946426392,0.0,0.0,5.638611793518066,0.2940801084041595,0.0,0.5078973174095154,0.0,0.0,8.0,22.0,1.0,2.0,0.0,0.3242519199848175,-6.664316654205322
LDPVVNDKMYYPPP-UHFFFAOYSA-N,LDPVVNDKMYYPPP,COc1cccc(NC(=O)C2CCN(c3cnccn3)CC2)c1,geom_drugs,True,batch1,-5.284987926483154,0.2532143294811249,1.330471158027649,2.2828638553619385,3.2410120964050293,1.0311397314071655,1.0,1.0,0.6521739363670349,0.0,2.1661536693573,0.0,0.0,3.3518097400665283,0.0,0.0,0.6843976974487305,0.0,0.0,2.0,21.0,5.0,2.0,0.1020833328366279,0.1200862452387809,-5.284987926483154
LDQIUPRDXQVZGC-LRDDRELGSA-N,LDQIUPRDXQVZGC,C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1,geom_drugs,True,batch1,-6.286806583404541,0.2408367842435836,1.897843837738037,3.161184787750244,2.9442038536071777,1.0964300632476809,1.0,1.0,0.739130437374115,1.0,1.9050323963165283,0.0,0.0,2.100161075592041,0.1857101023197174,0.0,0.5233094692230225,0.0,0.0,12.0,26.0,5.0,2.0,0.1704999953508377,0.1568269282579422,-6.286806583404541
LDQIUPRDXQVZGC-WBMJQRKESA-N,LDQIUPRDXQVZGC,C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1,geom_drugs,True,batch1,-5.973543643951416,0.2801169455051422,1.7318236827850342,3.09354305267334,2.63187837600708,1.090953350067139,1.0,1.0,0.739130437374115,2.0,1.8306440114974976,0.0,0.1092740595340728,4.067513465881348,0.646032452583313,0.1318947076797485,1.0,0.0,0.0,12.0,27.0,5.0,3.0,0.1704999953508377,0.1207769811153411,-5.973543643951416
LDSNBMFABAORFZ-UHFFFAOYSA-N,LDSNBMFABAORFZ,CCSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(CCCC2=O)N1,geom_drugs,True,batch1,-4.996598243713379,0.2367334961891174,4.232969284057617,4.705112934112549,1.577398657798767,1.0809462070465088,0.9822487831115724,0.7457547783851624,0.47826087474823,1.0,1.9577733278274536,0.0,0.0,4.177703857421875,0.4591577351093292,0.0,1.0,0.0,0.0,2.0,14.0,2.0,2.0,0.0,0.1673115342855453,-4.996598243713379
LDTFDSOEKZQFEV-FPLPWBNLSA-N,LDTFDSOEKZQFEV,CN1CCc2c(sc3c2C(=O)NC(/C=C\c2ccccc2)N3)C1,geom_drugs,True,batch1,-6.840829849243164,0.3199201226234436,1.4400482177734375,1.3955074548721311,3.0716564655303955,1.0460788011550903,1.0,1.0,0.739130437374115,0.0,2.2234761714935303,0.0,0.1500397622585296,3.0708651542663574,0.701239824295044,0.1506665796041488,1.0,2.0,1.150458812713623,9.0,20.0,4.0,3.0,0.0,0.147943377494812,-6.840829849243164
LDXJDMVAKXLIFS-UHFFFAOYSA-N,LDXJDMVAKXLIFS,O=C(NCCN1CCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch1,-6.459397315979004,0.2620276808738708,0.7134603261947632,2.1503942012786865,3.250516891479492,1.1117132902145386,1.0,1.0,0.695652186870575,0.0,2.214514970779419,0.0,0.0254077799618244,5.049192428588867,0.1557002812623977,0.119471825659275,0.3192333877086639,0.0,0.0,4.0,20.0,4.0,1.0,0.0864000022411346,0.1582382321357727,-6.459397315979004
LDYQUWYSUXJHLR-UHFFFAOYSA-N,LDYQUWYSUXJHLR,O=S(=O)(N1CCCCC1)N1CCN(c2cc(Cl)ccc2Cl)CC1,geom_drugs,True,batch1,-6.065299034118652,0.250392735004425,2.232150316238404,1.920977234840393,2.302872657775879,1.129605770111084,1.0,1.0,0.695652186870575,0.0,2.2514967918396,0.0,0.0,1.6841168403625488,0.345374584197998,0.0,0.8584038615226746,0.0,0.0,4.0,28.0,5.0,1.0,0.0,0.1453140527009964,-6.065299034118652
LEBUMKBXBGVEFY-UHFFFAOYSA-N,LEBUMKBXBGVEFY,CCCN1CCC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1,geom_drugs,True,batch1,-3.992986440658569,0.2611798048019409,0.9803243279457092,1.0511020421981812,2.567656278610229,1.142853021621704,1.0,0.9970521926879884,0.6086956262588501,0.0,2.2585480213165283,0.0,0.0242075510323047,5.148417949676514,0.0,0.1250726878643036,0.6946437358856201,0.0,0.0,1.0,19.0,3.0,2.0,0.228833332657814,0.126623272895813,-3.992986440658569
LECPJKATPJRAMB-UHFFFAOYSA-N,LECPJKATPJRAMB,O=S(=O)(c1ccc2c(c1)CCCN2)N1CCCC2CCCCC21,geom_drugs,True,batch1,-5.016054630279541,0.2506039440631866,3.752606868743897,3.742981433868408,1.1328240633010864,1.1109963655471802,1.0,0.9232904314994812,0.52173912525177,0.0,2.2705166339874268,0.0,0.0,5.705646514892578,0.1602790206670761,0.0,0.7687936425209045,0.0,0.0,11.0,18.0,2.0,1.0,0.0,0.1565957367420196,-5.016054630279541
LECVQLMDTQXBAE-UHFFFAOYSA-N,LECVQLMDTQXBAE,CCC1CCCN1Cn1cnc2c([nH]c3ccc(Cl)cc32)c1=O,geom_drugs,True,batch1,-7.663187026977539,0.2741327583789825,0.4221246540546417,1.445386290550232,3.1043734550476074,1.0423799753189087,1.0,1.0,0.782608687877655,0.0,2.144221067428589,0.0,0.0478855893015861,4.307628631591797,0.0,0.1301479786634445,0.4564394056797027,0.0,0.0,1.0,20.0,5.0,1.0,0.0,0.1229603290557861,-7.663187026977539
LEDJXOPCUVSQRL-UHFFFAOYSA-N,LEDJXOPCUVSQRL,CC(C)N1CCN(Cc2cnc(N3CCCC3)s2)CC1CCO,geom_drugs,True,batch1,-6.136729717254639,0.2639070749282837,1.3975549936294556,2.955122470855713,2.832211494445801,1.183598518371582,1.0,1.0,0.6521739363670349,1.0,1.6372053623199463,0.0,0.0528973340988159,4.932478427886963,0.4702802300453186,0.1120251342654228,1.0,0.0,0.0,5.0,24.0,4.0,2.0,0.0,0.112491175532341,-6.136729717254639
LEPTZMIPVUDRNO-UHFFFAOYSA-N,LEPTZMIPVUDRNO,c1ccc(CCC2CCCCN2Cc2nc(C3CC3)no2)cc1,geom_drugs,True,batch1,-4.591514587402344,0.2780024409294128,3.591602087020874,3.221752405166626,3.2354915142059326,1.1058638095855713,1.0,1.0,0.6086956262588501,0.0,2.289597988128662,0.0,0.0607205368578434,1.475158452987671,0.8832136392593384,0.1277469843626022,1.0,0.0,0.0,8.0,22.0,4.0,2.0,0.0,0.1730460077524185,-4.591514587402344
LEQQCEPSIRJURM-UHFFFAOYSA-N,LEQQCEPSIRJURM,CC(NC(=S)Nc1ccccc1C(F)(F)F)C1CC2CCC1C2,geom_drugs,True,batch1,-6.00945520401001,0.2441615462303161,2.239105701446533,3.732033014297485,2.2959418296813965,1.0661218166351318,1.0,1.0,0.782608687877655,1.0,1.594509482383728,0.0,0.0056919530034065,3.1940155029296875,0.0,0.0113840084522962,0.511451780796051,0.0,0.0,6.0,23.0,2.0,2.0,0.0,0.3733173012733459,-6.00945520401001
LEQRLBXGBHUWSQ-UHFFFAOYSA-N,LEQRLBXGBHUWSQ,Cc1ccc(CNC(=S)Nc2cc(C)ccc2OC(F)F)cc1,geom_drugs,True,batch1,-5.622745037078857,0.2421431392431259,2.867112398147583,3.609224796295166,1.7483766078948977,1.052473068237305,1.0,0.9970521926879884,0.5652173757553101,1.0,2.08761215209961,0.0,6.409978959709406e-05,7.238455772399902,0.0646856501698494,0.0075618382543325,0.061204507946968,0.0,0.0,7.0,20.0,2.0,3.0,0.0,0.1650658249855041,-5.622745037078857
LESHKYOXMGUUAJ-UHFFFAOYSA-N,LESHKYOXMGUUAJ,CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O,geom_drugs,True,batch1,-4.286296844482422,0.2082506567239761,4.959962368011475,4.466799259185791,-0.0289855543524026,1.0271828174591064,0.8591373562812805,0.7976417541503906,0.3913043439388275,1.0,2.043775081634521,0.0,0.0,8.586352348327637,0.3979470431804657,0.0,0.4469126164913177,0.0,0.0,3.0,14.0,1.0,3.0,0.1071999967098236,0.1337559968233108,-4.286296844482422
LFEMUYWTNMTIJK-UHFFFAOYSA-N,LFEMUYWTNMTIJK,O=c1cc(Cl)[nH]c(=O)n1CCNc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch1,-5.476236820220947,0.262487381696701,0.2029723674058914,1.715132713317871,3.365795373916626,0.9596272110939026,1.0,1.0,0.739130437374115,1.0,1.7322635650634766,0.0,0.024874024093151,2.6246280670166016,0.7196664214134216,0.0270202681422233,1.0,0.0,0.0,6.0,18.0,5.0,1.0,0.2747222185134887,0.1316069811582565,-5.476236820220947
LFESZULVHAGOAO-UHFFFAOYSA-N,LFESZULVHAGOAO,COc1cc(NC(=S)N2CCN(CCO)CC2)c(OC)cc1Cl,geom_drugs,True,batch1,-5.267075538635254,0.2404212057590484,2.4521324634552,1.72477126121521,1.6399461030960083,1.1266236305236816,1.0,1.0,0.6521739363670349,1.0,1.6203932762145996,0.0,0.0,5.88859748840332,0.0,0.0,0.280236005783081,0.0,0.0,11.0,22.0,4.0,4.0,0.0,0.1346192359924316,-5.267075538635254
LFGIQSMREMPPEE-UHFFFAOYSA-N,LFGIQSMREMPPEE,CCN1CCN(C(=O)C(C)Nc2ccc(OC)cc2OC)CC1,geom_drugs,True,batch1,-5.579422473907471,0.3081862926483154,1.6497159004211426,3.1906304359436035,2.591436624526977,1.1260788440704346,1.0,1.0,0.6086956262588501,0.0,2.262135505676269,0.0,0.1283548176288604,3.1452395915985107,0.7516782283782959,0.1284510791301727,0.4015020430088043,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.1343636363744735,-5.579422473907471
LFJFSARQBHGXIU-UHFFFAOYSA-O,LFJFSARQBHGXIU,CN1CCCC(OC(=O)CCCC(=O)OC2CCC[NH+](C)C2)C1,geom_drugs,True,batch1,-5.009581089019775,0.2555078268051147,0.6798580288887024,1.3804473876953125,2.761313438415528,1.1709247827529907,1.0,1.0,0.6521739363670349,1.0,2.030668258666992,0.0,0.0341441333293914,1.331671118736267,0.664193332195282,0.0817163363099098,1.0,0.0,0.0,12.0,26.0,4.0,3.0,0.0031111110001802,0.1140950098633766,-5.009581089019775
LFSSKZZSSJEZFQ-UHFFFAOYSA-N,LFSSKZZSSJEZFQ,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(Cl)c1,geom_drugs,True,batch1,-4.90471076965332,0.2354307323694229,5.060373306274414,5.117506980895996,1.153478741645813,1.152200698852539,1.0,0.8276538848876953,0.3913043439388275,2.0,1.8609814643859863,0.0,0.011561319231987,5.6206817626953125,0.0,0.1000567376613617,0.7885123491287231,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.2414966821670532,-4.90471076965332
LGMJCLFEBXIOAW-UHFFFAOYSA-N,LGMJCLFEBXIOAW,CCN(CC)CCNC(=S)N1CCn2c(nc3ccccc32)C1,geom_drugs,True,batch1,-5.724742889404297,0.2538484632968902,0.2102706432342529,1.7072139978408811,3.2903974056243896,1.1254767179489136,1.0,1.0,0.695652186870575,0.0,2.345431089401245,0.0,0.0075907055288553,6.078146457672119,0.0,0.1204221695661544,0.3036236763000488,0.0,0.0,8.0,22.0,4.0,3.0,0.0,0.2444137185811996,-5.724742889404297
LGMVNSAHYMEUSO-QOKNQOGYSA-N,LGMVNSAHYMEUSO,O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccs3)N3CCC[C@@]123,geom_drugs,True,batch1,-6.545715808868408,0.3143370449542999,2.6251883506774902,3.7858190536499023,2.2041704654693604,1.049978494644165,1.0,1.0,0.739130437374115,0.0,2.262491226196289,0.0,0.1380317509174347,2.790398359298706,0.7311892509460449,0.1439443975687027,1.0,0.0,0.0,3.0,26.0,3.0,2.0,0.0,0.1390561312437057,-6.545715808868408
LGRTWEQMDUSWTN-UHFFFAOYSA-N,LGRTWEQMDUSWTN,CCc1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1,geom_drugs,True,batch1,-5.947177410125732,0.2405803799629211,3.1014466285705566,3.9925296306610094,2.2580268383026123,1.1127455234527588,1.0,1.0,0.6086956262588501,1.0,2.088618993759156,0.0,0.0,4.871852397918701,0.2821640968322754,0.0,0.8047221302986145,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.1416269838809967,-5.947177410125732
LGXCXDNCBRGOMX-UHFFFAOYSA-O,LGXCXDNCBRGOMX,COc1cccc(C[NH+]2CCCC(C(=O)N3CCCCC3)C2)c1,geom_drugs,True,batch1,-6.159771919250488,0.304952323436737,3.0028231143951416,3.8457648754119873,2.233418226242065,1.13734769821167,1.0,1.0,0.6086956262588501,0.0,2.298633813858032,0.0,0.1213899031281471,3.975602388381958,0.4328063130378723,0.1410899311304092,1.0,0.0,0.0,8.0,30.0,3.0,2.0,0.0,0.1601083129644394,-6.159771919250488
LHIBRKRMOGENOQ-UHFFFAOYSA-N,LHIBRKRMOGENOQ,CCOC(=O)NC(NC(=S)Nc1ccc(OC)cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch1,-4.355764865875244,0.2304292172193527,4.175849914550781,5.319472312927246,2.9378671646118164,1.1344228982925415,1.0,0.7716982960700989,0.47826087474823,2.0,1.9190253019332888,0.0,0.0001750209776218,7.591899871826172,0.0,0.0434883832931518,0.1579205989837646,0.0,0.0,3.0,15.0,3.0,2.0,0.0968333333730697,0.3428361415863037,-4.355764865875244
LHMWCEDVOVBYIR-UHFFFAOYSA-O,LHMWCEDVOVBYIR,OC(COCCC12CC3CC(CC(C3)C1)C2)C[NH+]1CCCCC1,geom_drugs,True,batch1,-6.586329936981201,0.2560991048812866,2.684015989303589,3.7535088062286377,1.855737805366516,1.1997992992401123,1.0,1.0,0.6086956262588501,1.0,1.866473197937012,0.0,0.035625871270895,5.217912673950195,0.4351901113986969,0.0985993966460228,1.0,0.0,0.0,14.0,34.0,1.0,2.0,0.0,0.2059298902750015,-6.586329936981201
LHRSTNSUPXCQEZ-UHFFFAOYSA-O,LHRSTNSUPXCQEZ,CCCCOCCCNCc1cccn1CC[NH+]1CCOCC1,geom_drugs,True,batch1,-4.832279205322266,0.3012387752532959,1.1712195873260498,1.8939478397369385,3.171262502670288,1.2149103879928589,1.0,1.0,0.6521739363670349,1.0,1.9067869186401367,0.0,0.1359864920377731,3.2562053203582764,0.6076245903968811,0.1360939294099807,1.0,0.0,0.0,10.0,27.0,3.0,3.0,0.0,0.1691895276308059,-4.832279205322266
LHSFABKSUGCJKP-UHFFFAOYSA-N,LHSFABKSUGCJKP,CCOC(=O)C1CCN(Cc2c(O)ccc3ccccc23)CC1,geom_drugs,True,batch1,-6.107868671417236,0.2574028074741363,3.317533254623413,4.380896091461182,2.127340316772461,1.0691039562225342,1.0,1.0,0.5652173757553101,1.0,1.7359685897827148,0.0,0.0353307053446769,2.704644203186035,0.0,0.0751318037509918,0.2549691796302795,0.0,0.0,7.0,26.0,3.0,3.0,0.0,0.1689952909946441,-6.107868671417236
LHTCPJYUVYTPMM-UHFFFAOYSA-N,LHTCPJYUVYTPMM,Cc1ccc(O)c(NC(=S)NC(=O)COc2ccc(Br)cc2)c1,geom_drugs,True,batch1,-4.839016914367676,0.2318412512540817,4.946540832519531,4.139553070068359,-0.4029635488986969,1.0592974424362185,1.0,0.7457547783851624,0.47826087474823,2.0,1.653903245925903,0.0,0.0,3.029675245285034,0.6832661628723145,0.0,1.0,0.0,0.0,9.0,14.0,3.0,3.0,0.1058999970555305,0.1163220927119255,-4.839016914367676
LHWSJOWIMJAGSK-UHFFFAOYSA-N,LHWSJOWIMJAGSK,COc1cccc(C(=O)C2CCCN(Cc3ccccn3)C2)c1,geom_drugs,True,batch1,-5.8727545738220215,0.2727597057819366,1.5557936429977417,2.7185447216033936,2.8115828037261963,1.0691899061203003,1.0,1.0,0.6521739363670349,0.0,2.114797592163086,0.0,0.0472408719360828,4.479747772216797,0.0,0.142286866903305,0.963614284992218,0.0,0.0,4.0,28.0,2.0,2.0,0.0,0.282003253698349,-5.8727545738220215
LIDKKHXSBONYOA-UHFFFAOYSA-N,LIDKKHXSBONYOA,O=C(NC(=S)N1CCCCC1CO)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,-5.155397891998291,0.2503593862056732,3.073765993118286,3.552358388900757,1.820359826087952,1.133362054824829,1.0,1.0,0.6521739363670349,0.0,2.194908857345581,0.0,0.0,3.67134690284729,0.4980890154838562,0.0,0.6698719263076782,0.0,0.0,12.0,23.0,4.0,3.0,0.0,0.3165009915828705,-5.155397891998291
LIEBBPJXOBHPRD-UHFFFAOYSA-N,LIEBBPJXOBHPRD,CCOC(=O)c1sc(C)c(C(=O)NCC(C)(C)CN(C)C)c1N,geom_drugs,True,batch1,-5.429896831512451,0.2633772790431976,1.7899631261825562,3.1299633979797363,2.4884066581726074,1.166566252708435,1.0,1.0,0.739130437374115,2.0,1.8388322591781616,0.0,0.0738170444965362,2.5674049854278564,0.7431001663208008,0.0815840512514114,1.0,0.0,0.0,9.0,27.0,4.0,3.0,0.2739999890327453,0.1871489286422729,-5.429896831512451
LIIYDSLVNFOSHE-UHFFFAOYSA-O,LIIYDSLVNFOSHE,O=C(C[NH2+]Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2,geom_drugs,True,batch1,-5.268481254577637,0.2525885999202728,3.4191765785217285,4.399145126342773,2.4395618438720703,1.042293906211853,1.0,0.9192217588424684,0.6521739363670349,0.0,2.175403356552124,0.0,0.0,4.207704544067383,0.4425755143165588,0.0,0.599328339099884,0.0,0.0,8.0,17.0,5.0,4.0,0.0694999992847442,0.1092313304543495,-5.268481254577637
LIKFRIUWQBOVLB-UHFFFAOYSA-N,LIKFRIUWQBOVLB,O=C(NC(=S)Nc1ccc(Cl)cn1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,-6.654240608215332,0.2413383871316909,4.082799434661865,4.192005157470703,1.6159586906433103,1.0746666193008425,1.0,1.0,0.5652173757553101,1.0,1.9733655452728271,0.0,0.0,4.381415367126465,0.2159617096185684,0.0,0.7533964514732361,0.0,0.0,9.0,26.0,2.0,2.0,0.0,0.1814655512571334,-6.654240608215332
LIMYOJCJMVMSQY-UHFFFAOYSA-N,LIMYOJCJMVMSQY,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCCNCC1,geom_drugs,True,batch1,-4.967299461364746,0.2839080989360809,3.40946888923645,4.504122257232666,2.0620768070220947,0.9431397914886476,1.0,0.949233889579773,0.6086956262588501,0.0,2.1937897205352783,0.0,0.0428827963769435,3.107781171798706,0.0,0.0859481319785118,0.6946591138839722,0.0,0.0,9.0,20.0,5.0,2.0,0.4328125119209289,0.5434236526489258,-4.967299461364746
LIOCDDRFPIFJIS-UHFFFAOYSA-N,LIOCDDRFPIFJIS,Cc1cccc(NC(=S)NNC(=O)c2ccc(O)cc2O)c1C,geom_drugs,True,batch1,-5.269114017486572,0.2330100983381271,3.100653648376465,2.294912099838257,2.552321672439575,1.034551978111267,1.0,0.6938678622245789,0.6086956262588501,2.0,1.7059242725372314,0.0,0.0,2.7244889736175537,0.7771120071411133,0.0,1.0,0.0,0.0,7.0,11.0,6.0,3.0,0.5603333115577698,0.1340541541576385,-5.269114017486572
LISPJOUHPHFRAV-UHFFFAOYSA-N,LISPJOUHPHFRAV,CSc1ncc(CN2CCN(CC=C(C)C)C(CCO)C2)cn1,geom_drugs,True,batch1,-5.569281578063965,0.235182300209999,3.610344409942627,4.440009593963623,3.119288444519043,1.1788673400878906,1.0,0.8495286703109741,0.52173912525177,2.0,1.8469996452331543,0.0,0.0112568764016032,5.89520788192749,0.0,0.1384020000696182,1.0,0.0,0.0,6.0,18.0,3.0,0.0,0.0,0.106000043451786,-5.569281578063965
LJDUYNNVIBZNHH-UHFFFAOYSA-O,LJDUYNNVIBZNHH,FC(F)(F)c1ccc(C[NH2+]CCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch1,-5.351428985595703,0.2742368876934051,2.542997121810913,3.660937786102295,1.979046940803528,0.9948960542678832,1.0,0.8977673649787903,0.52173912525177,0.0,2.101645946502685,0.0,0.0399661399424076,2.419687271118164,0.0,0.0930746421217918,0.6078771352767944,0.0,0.0,6.0,17.0,1.0,3.0,0.0,0.1380680203437805,-5.351428985595703
LJLZKOGLSAUBCZ-UHFFFAOYSA-N,LJLZKOGLSAUBCZ,CCCC(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl,geom_drugs,True,batch1,-5.54947566986084,0.2017707228660583,4.448894500732422,4.258581638336182,0.3591252267360687,1.097806453704834,0.8336142897605896,0.7721186280250549,0.47826087474823,1.0,2.036542654037476,0.0,0.0056787268258631,3.0082991123199463,0.0,0.0114622795954346,0.4984288215637207,0.0,0.0,8.0,14.0,1.0,1.0,0.0,0.3133911788463592,-5.54947566986084
LJPXNPGXRQLVOP-UHFFFAOYSA-N,LJPXNPGXRQLVOP,Cc1nn(C)c(C)c1-c1c(C#N)c(N)nc2c1CCCCCC2,geom_drugs,True,batch1,-4.111008644104004,0.2511915564537048,4.577855587005615,5.229048252105713,1.8544387817382808,1.0801433324813845,1.0,0.9751774072647096,0.4347825944423675,0.0,2.2259562015533447,0.0,0.0,7.8367600440979,0.1285879909992218,0.0,0.3156123459339142,0.0,0.0,6.0,21.0,1.0,0.0,0.068400003015995,0.5083017945289612,-4.111008644104004
LJRDXVKDSKNNFK-UHFFFAOYSA-O,LJRDXVKDSKNNFK,O=C(C[NH2+]CC1CCCCC1)Nc1ccc(OC(F)(F)F)cc1,geom_drugs,True,batch1,-5.498098373413086,0.2386500686407089,0.2663707435131073,1.9421778917312624,3.229477643966675,1.0542795658111572,1.0,0.8714034557342529,0.5652173757553101,2.0,1.858339071273804,0.0,0.0146918920800089,0.5612896084785461,0.9705519676208496,0.0837632119655609,1.0,0.0,0.0,5.0,16.0,4.0,3.0,0.0,0.1357449740171432,-5.498098373413086
LJRJISMAHQCCFU-UHFFFAOYSA-N,LJRJISMAHQCCFU,Oc1ccccc1N1CCN(C(=S)NCc2ccccc2)CC1,geom_drugs,True,batch1,-6.325821399688721,0.2511192560195923,3.356217622756958,4.2734198570251465,3.0086848735809326,1.0830681324005127,1.0,1.0,0.5652173757553101,0.0,2.1855127811431885,0.0,0.0,1.5531730651855469,0.9735102653503418,0.0,1.0,1.0,0.377615362405777,1.0,21.0,3.0,1.0,0.0,0.1427699029445648,-6.325821399688721
LJRZVQSIQJXZGO-INIZCTEOSA-N,LJRZVQSIQJXZGO,NCCCC[C@H]1CNC(=O)C(=O)N1CCCCC1CCCCC1,geom_drugs,True,batch1,-6.356635570526123,0.2819743156433105,2.101799964904785,3.242036819458008,2.692570686340332,1.2002294063568115,1.0,1.0,0.695652186870575,1.0,2.0847837924957275,0.0,0.0931280925869941,2.7557976245880127,0.4067552387714386,0.0978371948003768,0.9299693703651428,0.0,0.0,12.0,29.0,4.0,3.0,0.2057333290576934,0.3368984162807464,-6.356635570526123
LJUFQFXDVDKVNZ-UHFFFAOYSA-N,LJUFQFXDVDKVNZ,CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1,geom_drugs,True,batch1,-4.8848958015441895,0.2408065795898437,2.2305471897125244,3.0677647590637207,2.7054388523101807,1.0980931520462036,1.0,1.0,0.6521739363670349,1.0,1.913732886314392,0.0,0.0,3.904543399810791,0.2487019747495651,0.0,0.4907395541667938,0.0,0.0,7.0,20.0,4.0,2.0,0.2162222266197204,0.0941471382975578,-4.8848958015441895
LJVUQWSZMZRTJL-UHFFFAOYSA-N,LJVUQWSZMZRTJL,CCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccnc2)cc1,geom_drugs,True,batch1,-4.942809581756592,0.2332766652107238,0.5276843309402466,1.3962465524673462,3.379969358444214,1.030136227607727,1.0,0.6938678622245789,0.52173912525177,2.0,1.91873037815094,0.0,0.0,3.2560245990753174,0.5339776873588562,0.0,0.5655227899551392,0.0,0.0,2.0,12.0,3.0,2.0,0.1926666647195816,0.1265840828418731,-4.942809581756592
LJVVPSDJQQKVBU-UHFFFAOYSA-N,LJVVPSDJQQKVBU,COc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)c(OC)c1,geom_drugs,True,batch1,-4.550792694091797,0.2349806576967239,4.819036483764648,4.658892631530762,1.3512709140777588,1.0495483875274658,0.9709548354148864,0.7716982960700989,0.47826087474823,1.0,1.7676745653152466,0.0,0.0,7.097279071807861,0.3914114236831665,0.0,0.3559589982032776,0.0,0.0,5.0,15.0,3.0,3.0,0.1040000021457672,0.1367082744836807,-4.550792694091797
LJWZJNNMHKKEJS-UHFFFAOYSA-N,LJWZJNNMHKKEJS,CCOc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1,geom_drugs,True,batch1,-4.464113235473633,0.2303210943937301,3.865138530731201,4.782310485839844,3.384644031524658,1.1380932331085205,1.0,0.8973469734191895,0.52173912525177,2.0,2.0775437355041504,0.0,0.0,4.984683036804199,0.2114354372024536,0.0,0.7323631048202515,0.0,0.0,6.0,18.0,2.0,3.0,0.0,0.2802845537662506,-4.464113235473633
LKAUYFUJHOLBHK-UHFFFAOYSA-N,LKAUYFUJHOLBHK,CC(C)CNC(=S)NC1CC2CCCC(C1)N2Cc1cccs1,geom_drugs,True,batch1,-5.187941074371338,0.2509090006351471,4.370156764984131,5.289562702178955,3.4037084579467773,1.202781319618225,1.0,0.8973469734191895,0.47826087474823,2.0,1.947951912879944,0.0,0.0463260300457477,4.211820125579834,0.0,0.1196769624948501,0.71523118019104,0.0,0.0,5.0,17.0,1.0,0.0,0.0,0.2096906751394271,-5.187941074371338
LKCKBYJFXFKLGE-UHFFFAOYSA-O,LKCKBYJFXFKLGE,CCC[NH+](CCC(=O)Nc1cc(OC)cc(OC)c1)CC1CC1,geom_drugs,True,batch1,-4.766122817993164,0.2660757005214691,1.698706865310669,3.225571155548096,2.586554288864136,1.162551999092102,1.0,1.0,0.695652186870575,0.0,2.295997858047486,0.0,0.0353314727544784,1.4376314878463743,0.5625944137573242,0.0768042430281639,0.4558010995388031,0.0,0.0,14.0,29.0,3.0,3.0,0.0,0.2119586020708084,-4.766122817993164
LKEXOVTZWKDQIA-UHFFFAOYSA-N,LKEXOVTZWKDQIA,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1C,geom_drugs,True,batch1,-4.690808773040772,0.2432367652654647,3.77730131149292,5.017642021179199,2.524956226348877,1.0315985679626465,1.0,0.8714034557342529,0.52173912525177,1.0,1.8834517002105715,0.0,0.0001124192858696,7.824414253234863,0.0863985940814018,0.0471780858933925,0.3628398180007934,0.0,0.0,5.0,16.0,2.0,0.0,0.0495333336293697,0.1157198920845985,-4.690808773040772
LKFYGMKCUDNBOX-UHFFFAOYSA-N,LKFYGMKCUDNBOX,OC1CCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)CC1,geom_drugs,True,batch1,-6.122940540313721,0.2310872822999954,1.1978968381881714,0.982972264289856,2.808269739151001,1.0844157934188845,1.0,1.0,0.739130437374115,2.0,1.7063225507736206,0.0,0.0,4.983116626739502,0.73259037733078,0.0,1.0,1.0,0.3013893961906433,11.0,23.0,3.0,4.0,0.0,0.250783234834671,-6.122940540313721
LKOYRMZRFRTGFR-UHFFFAOYSA-N,LKOYRMZRFRTGFR,CC(C)CCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1,geom_drugs,True,batch1,-4.220195770263672,0.2468156069517135,4.337772369384766,5.269776344299316,2.3089823722839355,1.103168487548828,1.0,0.8017104268074036,0.4347825944423675,1.0,1.762726068496704,0.0,0.0135447839275002,5.5539631843566895,0.3368043303489685,0.0541245155036449,0.6163608431816101,0.0,0.0,9.0,18.0,3.0,2.0,0.3687500059604645,0.1248750910162925,-4.220195770263672
LKPBAAYEESTZDX-UHFFFAOYSA-N,LKPBAAYEESTZDX,O=C(Cn1c(NCCO)nc2ccccc21)NCC1CCCO1,geom_drugs,True,batch1,-5.572549819946289,0.2341126948595047,4.345328330993652,5.44951868057251,2.5353493690490723,1.0448172092437744,0.98212867975235,0.7457547783851624,0.47826087474823,3.0,1.8983287811279297,0.0,0.0358167327940464,4.291447639465332,0.3200066983699798,0.04824198782444,0.846406102180481,0.0,0.0,3.0,14.0,3.0,1.0,0.2029285728931427,0.1366337537765503,-5.572549819946289
LKSANSVOYIELCV-VCHYOVAHSA-N,LKSANSVOYIELCV,COc1ccc(C(=O)Oc2cccc(/C=N/NC(N)=S)c2)cc1,geom_drugs,True,batch1,-4.507335662841797,0.2533562481403351,1.7042067050933838,1.4190013408660889,1.929377794265747,1.0233691930770874,1.0,1.0,0.6521739363670349,1.0,1.948832631111145,0.0,0.0214019007980823,2.511982679367065,0.0,0.0481811985373497,0.279288113117218,0.0,0.0,1.0,20.0,2.0,2.0,0.1441111117601394,0.3061698675155639,-4.507335662841797
LKYPNTKQTCZQAK-UHFFFAOYSA-N,LKYPNTKQTCZQAK,CCN(CC)c1ccc(NC(=O)COc2ccc(C)cc2)cc1,geom_drugs,True,batch1,-4.898599624633789,0.2406742721796035,1.726746678352356,3.020063161849976,2.958525419235229,1.1061218976974487,1.0,0.9711086750030518,0.5652173757553101,1.0,2.025535345077514,0.0,0.0,3.8380420207977295,0.4068664014339447,0.0,0.3291610777378082,0.0,0.0,8.0,19.0,3.0,2.0,0.0,0.1443570852279663,-4.898599624633789
LKYQPNGUQNJTFA-UHFFFAOYSA-N,LKYQPNGUQNJTFA,CC1=C(C#N)C(c2cccnc2)C2=C(N1)c1ccccc1C2=O,geom_drugs,True,batch1,-5.080711841583252,0.19325852394104,5.225182056427002,3.978549003601074,0.4465333223342895,0.959311842918396,0.7676295638084412,0.7676295638084412,0.3913043439388275,1.0,1.8809173107147217,0.0,0.0,3.499746799468994,0.6256721615791321,0.0,0.4619903862476349,0.0,0.0,4.0,13.0,0.0,1.0,0.0,0.1305694133043289,-5.080711841583252
LLBGEAGNJNZKNC-UHFFFAOYSA-O,LLBGEAGNJNZKNC,CCCC(c1nnnn1CCC(C)C)[NH+]1CCC(C(N)=O)CC1,geom_drugs,True,batch1,-5.25185489654541,0.2501551806926727,3.496024370193481,3.069619655609131,2.000449657440185,1.167684555053711,1.0,0.9751774072647096,0.52173912525177,0.0,2.1674695014953613,0.0,0.0,2.5292999744415283,0.0,0.0,0.7107918858528137,0.0,0.0,10.0,21.0,3.0,1.0,0.2223571389913559,0.1028771698474884,-5.25185489654541
LLGYLCMWPZHOIF-UHFFFAOYSA-O,LLGYLCMWPZHOIF,CCOc1ccc(C[NH2+]CCCSc2ncccn2)cc1OC,geom_drugs,True,batch1,-5.113583564758301,0.2427335381507873,3.190422534942627,4.154189109802246,2.890927791595459,1.1293476819992063,1.0,0.8754721879959106,0.52173912525177,2.0,1.962175726890564,0.0,0.0274187047034502,5.089244365692139,0.2746203541755676,0.133845180273056,0.7723949551582336,0.0,0.0,5.0,19.0,3.0,1.0,0.0085000004619359,0.2286314070224762,-5.113583564758301
LLWJMWIHGDELOZ-UHFFFAOYSA-N,LLWJMWIHGDELOZ,O=C(Nc1ccc(N2CCCC2)cc1)c1ccccc1[N+](=O)[O-],geom_drugs,True,batch1,-5.627762317657471,0.2454701215028762,2.188250541687012,3.261357545852661,2.4048008918762207,1.0024372339248655,1.0,1.0,0.6086956262588501,1.0,2.010991334915161,0.0,0.0,5.468755722045898,0.4707145392894745,0.0,0.7757564783096313,0.0,0.0,3.0,21.0,3.0,2.0,0.1289999932050705,0.1969066709280014,-5.627762317657471
LLWQTYQUSRUIBH-UHFFFAOYSA-N,LLWQTYQUSRUIBH,Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2cccnc2)c1,geom_drugs,True,batch1,-2.2929484844207764,0.2617624700069427,0.7874152064323425,1.1356399059295654,3.186431646347046,1.0424659252166748,1.0,0.9670400023460388,0.695652186870575,0.0,2.187997341156006,0.0,0.0204058177769184,2.709269762039185,0.0,0.0433441288769245,0.7810943126678467,0.0,0.0,4.0,17.0,5.0,3.0,0.3722222149372101,0.5662147998809814,-2.2929484844207764
LMEKONRXAOSIGP-UHFFFAOYSA-O,LMEKONRXAOSIGP,CC1CCC[NH+]1CC#CC(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-4.788701057434082,0.2406843453645706,3.8147687911987305,4.233314037322998,1.235051155090332,1.1054623126983645,1.0,1.0,0.47826087474823,1.0,1.837511658668518,0.0,0.0,6.559500694274902,0.0015681844670325,0.0,0.2781972587108612,0.0,0.0,6.0,23.0,1.0,0.0,0.0,0.0809623748064041,-4.788701057434082
LMETZBPEKOJDIR-UHFFFAOYSA-N,LMETZBPEKOJDIR,Cc1ccc(S(=O)(=O)NNC(=S)NCCc2ccccc2)cc1,geom_drugs,True,batch1,-5.539328098297119,0.2305369079113006,5.03805685043335,3.432347297668457,-0.1516593545675277,1.0970035791397097,0.9588425755500792,0.8714034557342529,0.4347825944423675,1.0,2.091702938079834,0.0,0.0,5.949938774108887,0.7716982960700989,0.0,0.7684579491615295,1.0,0.4570284187793731,12.0,17.0,1.0,1.0,0.0340999998152256,0.2692584693431854,-5.539328098297119
LMJXCDRJTCEXON-UHFFFAOYSA-N,LMJXCDRJTCEXON,Cc1cc(C)cc(NC(=S)N(CCN(C)C)Cc2cccs2)c1,geom_drugs,True,batch1,-4.6699652671813965,0.2821168303489685,4.050098419189453,3.812352418899536,0.6237123608589172,1.1804444789886477,1.0,0.8973469734191895,0.47826087474823,1.0,1.9805259704589844,0.0,0.0933439135551452,4.541206359863281,0.5996646881103516,0.1463497579097747,1.0,0.0,0.0,12.0,17.0,1.0,3.0,0.0,0.3939816653728485,-4.6699652671813965
LMPRWFAQGRTBJG-UHFFFAOYSA-N,LMPRWFAQGRTBJG,CCOC(=O)c1cccc(NC(=S)NC(=O)c2cccnc2)c1,geom_drugs,True,batch1,-4.402761459350586,0.2491680979728698,3.931467294692993,4.4311604499816895,3.2683897018432617,1.019154071807861,1.0,0.8714034557342529,0.52173912525177,1.0,1.906076550483704,0.0,0.0114150987938046,0.8241750597953796,0.908766269683838,0.0468088798224926,1.0,0.0,0.0,2.0,16.0,3.0,2.0,0.1693333387374878,0.2374157309532165,-4.402761459350586
LMWIRTLSASNTCT-UHFFFAOYSA-N,LMWIRTLSASNTCT,Cc1cc(C)cc(NC(=O)C(=O)NCCCN2CCOCC2)c1,geom_drugs,True,batch1,-4.796359539031982,0.2329686880111694,4.737691879272461,5.108950138092041,3.392263174057007,1.10422945022583,1.0,0.8973469734191895,0.47826087474823,2.0,1.807430863380432,0.0,0.0050336462445557,5.687377452850342,0.1415654420852661,0.0472783967852592,0.2007088363170623,0.0,0.0,6.0,18.0,2.0,1.0,0.0592777766287326,0.0738819986581802,-4.796359539031982
LNCTZEXJDLGDBN-UHFFFAOYSA-O,LNCTZEXJDLGDBN,COc1ccc(OCC(=O)N[NH+]2Cc3ccccc3C2=N)cc1,geom_drugs,True,batch1,-5.628067970275879,0.276317149400711,3.962226867675781,3.247380256652832,0.4759128391742706,1.0121864080429075,1.0,0.8195165395736694,0.52173912525177,0.0,2.154864549636841,0.0,0.0482933893799781,4.71858549118042,0.2601166665554046,0.1719093769788742,0.8629188537597656,0.0,0.0,9.0,15.0,3.0,2.0,0.1320833265781402,0.1116127073764801,-5.628067970275879
LNMGSRIUEOXAQZ-UHFFFAOYSA-N,LNMGSRIUEOXAQZ,Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2ccccn2)c1,geom_drugs,True,batch1,-1.1852844953536987,0.272316575050354,2.1398766040802,3.3856985569000244,2.66206955909729,1.043440818786621,1.0,0.86733478307724,0.695652186870575,0.0,2.12209415435791,0.0,0.0439683534204959,3.2532167434692383,0.5083726048469543,0.0439994931221008,0.6418563723564148,0.0,0.0,2.0,14.0,6.0,3.0,0.4466666579246521,0.1892706155776977,-1.1852844953536987
LNRBQWHWBGLVER-UHFFFAOYSA-N,LNRBQWHWBGLVER,Cc1cccc(NC(=S)NCC(C)CSc2ccc(Cl)cc2)c1,geom_drugs,True,batch1,-5.076342105865479,0.2268190085887909,4.527424812316895,5.649837017059326,3.064277648925781,1.1704086065292358,0.946696639060974,0.7716982960700989,0.4347825944423675,1.0,1.867171049118042,0.0,0.0,4.893223762512207,0.1714124828577041,0.0,0.8353634476661682,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.2515677809715271,-5.076342105865479
LNRWWJJXODNBCX-UHFFFAOYSA-N,LNRWWJJXODNBCX,C=CCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N,geom_drugs,True,batch1,-4.462398052215576,0.2592239081859588,3.610249519348145,4.730252265930176,2.210171937942505,1.0326881408691406,1.0,0.8932783007621765,0.6086956262588501,0.0,2.319436550140381,0.0,0.0135638210922479,5.437665939331055,0.348119854927063,0.0474270656704902,0.6665864586830139,0.0,0.0,5.0,16.0,4.0,2.0,0.2001333385705948,0.1338154524564743,-4.462398052215576
LNVVDMHBYLNVQC-UHFFFAOYSA-N,LNVVDMHBYLNVQC,COc1ccc(CN2CCc3ccccc3C2)c(OC)c1OC,geom_drugs,True,batch1,-5.690022468566895,0.2842302918434143,2.782971143722534,4.098962306976318,2.608077049255371,1.0766738653182983,1.0,1.0,0.6521739363670349,0.0,2.3611080646514893,0.0,0.0732166767120361,2.7949373722076416,0.0,0.1525647789239883,1.0,0.0,0.0,4.0,26.0,2.0,2.0,0.0,0.1547108590602874,-5.690022468566895
LNZCJNUEANFGNY-UHFFFAOYSA-N,LNZCJNUEANFGNY,COc1ccc(OCC(=O)NC(=S)Nc2ccccc2F)cc1,geom_drugs,True,batch1,-4.666990756988525,0.2546774446964264,0.364864706993103,2.08157730102539,3.204332113265991,1.011096715927124,1.0,1.0,0.739130437374115,0.0,2.373000144958496,0.0,0.0,2.975437641143799,0.0,0.0,0.8072466850280762,0.0,0.0,3.0,18.0,4.0,4.0,0.0,0.1679741293191909,-4.666990756988525
LNZWGXVWXZVQRJ-GHRIWEEISA-N,LNZWGXVWXZVQRJ,Cc1ccc(C2=[N+]([O-])C3(CCCCC/C3=N\O)N(O)C2(C)C)o1,geom_drugs,True,batch1,-2.762887954711914,0.1835950314998626,5.438753128051758,5.424986839294434,0.8445376753807068,1.0655484199523926,0.7279017567634583,0.6719930768013,0.3478260934352875,0.0,2.2623331546783447,0.0,6.982047580095241e-07,9.926780700683594,0.030970599502325,0.1142677217721939,0.1515020579099655,0.0,0.0,4.0,13.0,1.0,2.0,0.0839761868119239,0.1259139031171798,-2.762887954711914
LOEJWLFTVIONJX-VMPITWQZSA-N,LOEJWLFTVIONJX,Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)no1,geom_drugs,True,batch1,-5.593788146972656,0.2822208404541015,3.4841442108154297,4.335887432098389,2.8716301918029785,1.0607885122299194,1.0,0.949233889579773,0.6086956262588501,0.0,2.1839253902435303,0.0,0.0676330626010894,4.797154903411865,0.4357602000236511,0.1279734820127487,1.0,0.0,0.0,4.0,19.0,5.0,2.0,0.0,0.1412884294986724,-5.593788146972656
LOGMEXMKSKWCOQ-UHFFFAOYSA-N,LOGMEXMKSKWCOQ,Cc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1C,geom_drugs,True,batch1,-5.582745552062988,0.2311605662107467,3.700453519821167,2.3034987449646,0.852134644985199,1.081376314163208,1.0,0.949233889579773,0.6521739363670349,2.0,2.0735092163085938,0.0,0.0,2.1947946548461914,0.0,0.0,0.6455341577529907,1.0,0.8838281631469727,12.0,19.0,5.0,3.0,0.0,0.1387709826231002,-5.582745552062988
LOOLKABXCMMKJI-UHFFFAOYSA-N,LOOLKABXCMMKJI,CC1CN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)CC(C)O1,geom_drugs,True,batch1,-6.252647876739502,0.2926347851753235,2.139927625656128,1.1732964515686035,2.3299429416656494,1.128085970878601,1.0,1.0,0.739130437374115,0.0,2.2681548595428467,0.0,0.0938394591212272,2.990940570831299,0.8798337578773499,0.0948704183101654,0.7687808871269226,1.0,0.5669503808021545,12.0,26.0,3.0,3.0,0.0,0.1746405512094497,-6.252647876739502
LOQPIVYZXKKQHO-UHFFFAOYSA-N,LOQPIVYZXKKQHO,CC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-4.29144287109375,0.2521697878837585,4.32478141784668,4.606598854064941,1.048690915107727,1.051182746887207,1.0,0.9192217588424684,0.47826087474823,0.0,2.117136001586914,0.0,0.0,7.7544264793396,0.3964343667030334,0.0,1.0,0.0,0.0,4.0,17.0,1.0,2.0,0.0340999998152256,0.152338296175003,-4.29144287109375
LOXPIYUNAUUKHU-UHFFFAOYSA-O,LOXPIYUNAUUKHU,CCc1cccc(C)c1NC(=O)C[NH+](C)Cc1ccccc1F,geom_drugs,True,batch1,-5.557414531707764,0.240745797753334,2.798414945602417,3.3368422985076904,1.5256593227386477,1.101620078086853,1.0,1.0,0.6086956262588501,1.0,2.0677971839904785,0.0,0.0,4.323430061340332,0.3021675646305084,0.0,0.7965490818023682,0.0,0.0,14.0,23.0,3.0,1.0,0.0,0.2214289456605911,-5.557414531707764
LOZAOUWOPFKXQD-UHFFFAOYSA-N,LOZAOUWOPFKXQD,COCCNC(=S)NC1CC2CCCC(C1)N2Cc1cccs1,geom_drugs,True,batch1,-5.46953821182251,0.2559196352958679,4.351646900177002,5.652129650115967,2.8287353515625,1.1755125522613523,1.0,0.8973469734191895,0.47826087474823,1.0,1.9353545904159544,0.0,0.0350942723453044,4.594357967376709,0.0,0.1141192242503166,0.5925278067588806,0.0,0.0,3.0,17.0,1.0,0.0,0.0,0.2752925753593445,-5.46953821182251
LPCQAMDBUSSJCA-UHFFFAOYSA-N,LPCQAMDBUSSJCA,CN(CC(=O)NCCCc1ccccc1)Cc1ccc(Br)cc1,geom_drugs,True,batch1,-4.272485733032227,0.2502435147762298,1.6377731561660769,2.843139886856079,3.069912433624268,1.1495341062545776,1.0,1.0,0.6521739363670349,0.0,2.336761236190796,0.0,0.0,3.182494878768921,0.482641339302063,0.0,0.9082591533660888,0.0,0.0,10.0,25.0,3.0,1.0,0.0,0.1013359501957893,-4.272485733032227
LPDIOFUETVAFIF-UHFFFAOYSA-N,LPDIOFUETVAFIF,CCOC(=O)C(=CNc1ccc(S(N)(=O)=O)cc1)C(=O)OCC,geom_drugs,True,batch1,-5.611544609069824,0.234723761677742,2.163541078567505,3.4634604454040527,2.1164259910583496,1.048774242401123,1.0,0.7935730814933777,0.6086956262588501,2.0,1.7539352178573608,0.0,0.0054375384934246,5.594522953033447,0.2757673859596252,0.0456000417470932,1.0,0.0,0.0,4.0,14.0,4.0,1.0,0.5399166941642761,0.1394931972026825,-5.611544609069824
LPFHZXSRTSRONG-UHFFFAOYSA-N,LPFHZXSRTSRONG,Cc1ccc(NC(=O)C/C(N)=N/OC(=O)c2ccccc2)cc1,geom_drugs,True,batch1,-5.369114398956299,0.2483671605587005,3.686638116836548,3.710251569747925,1.5948271751403809,1.0178351402282717,1.0,0.9711086750030518,0.5652173757553101,1.0,1.8038164377212524,0.0,0.0094127357006073,5.739679336547852,0.5906845331192017,0.0472076646983623,1.0,0.0,0.0,5.0,19.0,3.0,2.0,0.2815000116825104,0.1868405491113662,-5.369114398956299
LPHMWSRMODQYIJ-KGENOOAVSA-N,LPHMWSRMODQYIJ,C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(C#N)cc1,geom_drugs,True,batch1,-4.994600772857666,0.2412827759981155,3.596646785736084,3.3175089359283447,0.5423779487609863,1.0766738653182983,1.0,0.8454599976539612,0.52173912525177,1.0,2.096473455429077,0.0,0.0,5.566218376159668,0.1246213614940643,0.0,0.7798023819923401,0.0,0.0,8.0,16.0,3.0,1.0,0.0026249999646097,0.1627041399478912,-4.994600772857666
LPOBNCVBSGLGFD-UHFFFAOYSA-N,LPOBNCVBSGLGFD,O=C(COc1ccccc1)N1CCN(C2CC3CCC2C3)CC1,geom_drugs,True,batch1,-5.94753885269165,0.2558682560920715,2.5741991996765137,3.857886552810669,2.816434860229492,1.0978351831436155,1.0,1.0,0.695652186870575,0.0,2.1400649547576904,0.0,0.0112378830090165,5.811466693878174,0.2739396095275879,0.1236404180526733,0.8553302884101868,0.0,0.0,2.0,24.0,4.0,2.0,0.0,0.2179797887802124,-5.94753885269165
LQHGOJVTPOAODN-VMPITWQZSA-N,LQHGOJVTPOAODN,O=C(/C=C/c1ccc(Br)cc1)NC(=S)NNC(=O)c1ccco1,geom_drugs,True,batch1,-4.529461860656738,0.2166112810373306,4.900978088378906,5.168723583221436,3.1895499229431152,1.0356415510177612,0.8946557641029358,0.520400881767273,0.47826087474823,1.0,1.997874736785889,0.0,0.0,2.6838812828063965,0.0,0.0,0.6937693953514099,0.0,0.0,3.0,9.0,4.0,4.0,0.2596666812896728,0.1844054162502288,-4.529461860656738
LQHMPOJDOSZSKO-SDNWHVSQSA-N,LQHMPOJDOSZSKO,COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2ccccc2F)cc1,geom_drugs,True,batch1,-6.717618465423584,0.2459683269262313,0.6669788360595703,2.227978467941284,3.405997514724731,0.9975340366363524,1.0,1.0,0.8260869383811951,1.0,1.9949506521224976,0.0,0.0,1.6958467960357666,0.4355975389480591,0.0,1.0,0.0,0.0,2.0,16.0,5.0,1.0,0.3198333382606506,0.3020041584968567,-6.717618465423584
LQMPHJLROVSMNQ-UHFFFAOYSA-N,LQMPHJLROVSMNQ,O=C(C1CCC1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch1,-6.564992427825928,0.2559820711612701,3.5245423316955566,3.906841278076172,1.7676447629928589,1.06580650806427,1.0,1.0,0.5652173757553101,0.0,2.3792412281036377,0.0,0.009714257903397,6.570312976837158,0.6385422348976135,0.1662257611751556,0.4982145130634308,0.0,0.0,4.0,25.0,3.0,1.0,0.0,0.1568298488855362,-6.564992427825928
LQSGWGSRNXTWEJ-UHFFFAOYSA-N,LQSGWGSRNXTWEJ,COc1ccc(CCN(C)Cc2c(F)cccc2F)cc1OC,geom_drugs,True,batch1,-5.320032596588135,0.2531400918960571,2.8191192150115967,3.708115100860596,1.8983221054077148,1.0612759590148926,1.0,1.0,0.52173912525177,0.0,2.2897322177886963,0.0,0.0030486206524074,6.692622661590576,0.0,0.1286942660808563,0.542335569858551,0.0,0.0,7.0,24.0,2.0,2.0,0.0,0.1514667421579361,-5.320032596588135
LRGBRJQMOQQCOA-UHFFFAOYSA-N,LRGBRJQMOQQCOA,CCOC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1,geom_drugs,True,batch1,-4.379802227020264,0.2541856467723846,3.331270933151245,4.107658863067627,1.7807282209396362,1.120458722114563,1.0,0.9014156460762024,0.5652173757553101,0.0,2.276142835617065,0.0,0.008221068419516,0.6139176487922668,0.9376760721206664,0.043757177889347,1.0,0.0,0.0,9.0,20.0,4.0,2.0,0.0,0.1530617624521255,-4.379802227020264
LRJDLCKRCUUZDK-UHFFFAOYSA-N,LRJDLCKRCUUZDK,COc1ccccc1C(=O)NC(=S)N1CCCc2ccccc21,geom_drugs,True,batch1,-4.60512638092041,0.2351725250482559,4.114164352416992,5.1517205238342285,3.381388187408448,1.0454193353652954,0.9709548354148864,0.7716982960700989,0.47826087474823,1.0,2.048337936401367,0.0,0.0,3.5788700580596924,0.0,0.0,0.3264380693435669,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1650216728448867,-4.60512638092041
LRRXPYVNRYYHOW-UHFFFAOYSA-N,LRRXPYVNRYYHOW,CC1CN(C2CCCCC2)c2nc3c(c(=O)[nH]c(=O)n3C)n2C1,geom_drugs,True,batch1,-5.52587890625,0.2596302926540375,3.301637649536133,3.9641053676605225,1.5816513299942017,1.040143370628357,1.0,0.7457547783851624,0.6521739363670349,0.0,2.157378435134888,0.0,0.015400405973196,2.0534377098083496,0.1007721871137619,0.0427852012217044,0.572484016418457,0.0,0.0,7.0,14.0,7.0,1.0,0.2653333246707916,0.1669520586729049,-5.52587890625
LSGVLNMOKFPFLP-UHFFFAOYSA-N,LSGVLNMOKFPFLP,CC(=O)NC(=S)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-6.234035968780518,0.2306073457002639,4.241196155548096,4.14506196975708,1.2343051433563232,1.025233030319214,0.962864339351654,0.8454599976539612,0.47826087474823,3.0,1.928639888763428,0.0,0.0362100526690483,4.002626895904541,0.4606499373912811,0.0425376370549202,0.7071489095687866,0.0,0.0,7.0,16.0,2.0,2.0,0.1862857192754745,0.1850620806217193,-6.234035968780518
LSJCXXCIUNFOBN-UHFFFAOYSA-N,LSJCXXCIUNFOBN,Nc1c(SCCC(=O)O)ccc2c1C(=O)c1ccccc1C2=O,geom_drugs,True,batch1,-4.4701104164123535,0.2307661026716232,5.014057636260986,5.881547451019287,1.9791162014007568,0.984000027179718,0.9328653216362,0.6460495591163635,0.47826087474823,1.0,1.927667617797852,0.0,0.0,7.348724842071533,0.1717784255743026,0.0,0.4760252237319946,0.0,0.0,0.0,11.0,3.0,3.0,0.3745999932289123,0.2036970108747482,-4.4701104164123535
LSKHSLGRQVEDGT-UHFFFAOYSA-N,LSKHSLGRQVEDGT,CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch1,-6.6749677658081055,0.2432007193565368,3.716466426849365,3.9131600856781006,1.982466697692871,1.117103934288025,1.0,1.0,0.5652173757553101,2.0,2.0866549015045166,0.0,0.0281676314771175,5.058649063110352,0.4727518558502197,0.0668076500296592,1.0,0.0,0.0,4.0,24.0,2.0,3.0,0.0260000005364418,0.162331074476242,-6.6749677658081055
LSOCQPVOIHPFPK-UHFFFAOYSA-O,LSOCQPVOIHPFPK,CC[NH+](CC)CCOC(=O)c1c(C)n(C)c2ccc(OC)cc12,geom_drugs,True,batch1,-4.93411111831665,0.2610331773757934,2.2897093296051025,3.4258623123168945,2.7784578800201416,1.1337921619415283,1.0,1.0,0.6521739363670349,0.0,2.141371488571167,0.0,0.0237276200205087,1.74725079536438,0.1009646207094192,0.0804315954446792,0.7940429449081421,0.0,0.0,8.0,25.0,4.0,3.0,0.0,0.2003947496414184,-4.93411111831665
LSQGGABLTPHIFA-UHFFFAOYSA-N,LSQGGABLTPHIFA,O=C(NCCN1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,geom_drugs,True,batch1,-4.717414379119873,0.2568612694740295,2.475399971008301,3.648430585861206,2.472795248031616,0.9895627498626708,1.0,1.0,0.6086956262588501,0.0,2.1296634674072266,0.0,0.0,5.217226028442383,0.456426739692688,0.0,0.396552711725235,0.0,0.0,13.0,24.0,4.0,2.0,0.4523333311080932,0.0911204665899276,-4.717414379119873
LSWAZMKSILSKQI-UHFFFAOYSA-N,LSWAZMKSILSKQI,N#Cc1c(N2C(=O)Nc3ccccc3N2O)sc2c1CCCC2,geom_drugs,True,batch1,-6.050222396850586,0.2626119256019592,4.271806716918945,4.979574680328369,1.8466211557388303,0.9835985898971558,1.0,0.6938678622245789,0.5652173757553101,1.0,2.0185673236846924,0.0,0.0333561971783638,4.228726863861084,0.364715963602066,0.043458804488182,0.8022121787071228,0.0,0.0,6.0,12.0,5.0,1.0,0.2722222208976745,0.1631563007831573,-6.050222396850586
LSYVZHWYHODZBO-UHFFFAOYSA-N,LSYVZHWYHODZBO,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(C)cc1Cl,geom_drugs,True,batch1,-4.537264823913574,0.2102477848529815,4.729727268218994,5.622636795043945,2.517514228820801,1.0548816919326782,0.872934877872467,0.7595522999763489,0.3913043439388275,1.0,2.020253896713257,0.0,0.0,7.623973369598389,0.0,0.0,0.5354300737380981,0.0,0.0,7.0,14.0,1.0,1.0,0.0535277761518955,0.1449300944805145,-4.537264823913574
LSZFDOVWASJLSQ-UHFFFAOYSA-O,LSZFDOVWASJLSQ,CCOC(=O)N1CC[NH+](CCC(=O)Nc2cccc(Br)c2)CC1,geom_drugs,True,batch1,-4.908265113830566,0.2499419301748275,4.184879302978516,4.930180549621582,3.2374038696289062,1.1212042570114136,1.0,0.953302562236786,0.52173912525177,1.0,1.9620475769042969,0.0,0.0210312828421592,2.657045841217041,0.0,0.0452796593308448,0.5126693844795227,0.0,0.0,4.0,22.0,4.0,3.0,0.0342222228646278,0.1852556020021438,-4.908265113830566
LTDGPKIXASFOBN-UHFFFAOYSA-N,LTDGPKIXASFOBN,O=C1CCC(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)=NN1,geom_drugs,True,batch1,-6.751558780670166,0.244249477982521,0.8437039256095886,1.3620922565460205,3.186357021331787,1.016315460205078,1.0,1.0,0.695652186870575,1.0,1.9759716987609863,0.0,0.0,2.4449574947357178,0.0,0.0,0.4799118041992187,1.0,0.975156843662262,12.0,23.0,5.0,2.0,0.1916666626930236,0.1379850655794143,-6.751558780670166
LTEDRFKVPALGBS-UHFFFAOYSA-N,LTEDRFKVPALGBS,Nn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nncc1=O,geom_drugs,True,batch1,-5.587299346923828,0.2280984818935394,4.341232299804688,4.058616638183594,0.3372590839862823,0.9392114877700806,0.8879765868186951,0.4466391503810882,0.47826087474823,1.0,1.827957391738892,0.0,0.0013260752893984,6.131067752838135,0.7024491429328918,0.0113590331748127,0.5559343695640564,0.0,0.0,7.0,8.0,5.0,2.0,0.5107142925262451,0.1847622245550155,-5.587299346923828
LTFFUMIEGIJWTG-UHFFFAOYSA-N,LTFFUMIEGIJWTG,Cc1csc2c(N3CCN(C(=O)NC(C)(C)C)CC3)ncnc12,geom_drugs,True,batch1,-5.137955665588379,0.2548533678054809,1.9878387451171875,3.2758677005767822,2.4713258743286133,1.096602201461792,1.0,1.0,0.695652186870575,0.0,2.275984287261963,0.0,0.0089327786117792,0.6719781756401062,0.9223042130470276,0.0441437363624572,1.0,0.0,0.0,10.0,26.0,5.0,3.0,0.0188888888806104,0.1931600570678711,-5.137955665588379
LTHXSLFUXIYRPX-UHFFFAOYSA-N,LTHXSLFUXIYRPX,O=C(c1cnn2ccccc12)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch1,-7.046335220336914,0.2653616666793823,2.398853302001953,3.4524145126342773,2.847346305847168,1.0730035305023191,1.0,1.0,0.695652186870575,0.0,2.3344147205352783,0.0,0.0310568287968635,5.607126235961914,0.3307404220104217,0.1322088688611984,0.7807431221008301,0.0,0.0,3.0,23.0,4.0,1.0,0.0,0.1910251379013061,-7.046335220336914
LTPMHZBPAZGQHU-UHFFFAOYSA-N,LTPMHZBPAZGQHU,Cc1cccc(NC(=S)N2CCN(C(=O)c3ccco3)CC2)c1,geom_drugs,True,batch1,-6.123141765594482,0.2418049275875091,3.3856632709503174,4.189517021179199,2.85339879989624,1.060272455215454,1.0,0.949233889579773,0.5652173757553101,1.0,1.853409767150879,0.0,0.0,2.812912702560425,0.0,0.0,0.4805770516395569,0.0,0.0,4.0,20.0,4.0,2.0,0.0,0.1674797236919403,-6.123141765594482
LTUAUDCBGMGZBV-UHFFFAOYSA-N,LTUAUDCBGMGZBV,N/C(=N\OC(=O)CCC1CCCCC1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,-4.552445411682129,0.2516650259494781,2.3075640201568604,3.2630226612091064,2.663693189620972,1.0562293529510498,1.0,1.0,0.6521739363670349,1.0,2.0323574542999268,0.0,0.0215670503675937,3.07058334350586,0.0,0.043315090239048,0.5309178233146667,0.0,0.0,11.0,24.0,4.0,2.0,0.4554285705089569,0.4026350677013397,-4.552445411682129
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LZVMOACGJGYENA-UHFFFAOYSA-N,LZVMOACGJGYENA,Nc1nc(NCC(=O)O)nc(NCc2ccccc2)c1[N+](=O)[O-],geom_drugs,True,batch1,-4.840418815612793,0.2405735105276107,4.630390644073486,4.847767353057861,0.8325090408325195,0.961548388004303,0.9206330180168152,0.7716982960700989,0.4347825944423675,1.0,2.049750566482544,0.0,0.021030219271779,5.1606926918029785,0.5352694392204285,0.0549838468432426,0.8445193767547607,0.0,0.0,6.0,15.0,2.0,1.0,0.3210000097751617,0.1872570365667343,-4.840418815612793
LZXFFCLTJFDCOD-UHFFFAOYSA-N,LZXFFCLTJFDCOD,COC(=O)c1sccc1NC(=S)Nc1cc(OC)ccc1OC,geom_drugs,True,batch1,-4.950159072875977,0.2185549288988113,4.8995513916015625,4.970808029174805,0.5096747279167175,1.052645206451416,0.94501131772995,0.7457547783851624,0.47826087474823,2.0,1.9358227252960205,0.0,0.0004335771955084,7.536256790161133,0.5299743413925171,0.0477078072726726,0.2010269165039062,0.0,0.0,5.0,14.0,3.0,5.0,0.0734999999403953,0.1624740958213806,-4.950159072875977
LZYOCZCKKFPDJP-UHFFFAOYSA-N,LZYOCZCKKFPDJP,CCN1CCCC1CNC(=O)c1[nH]c2ccc(OC)cc2c1C,geom_drugs,True,batch1,-6.27878475189209,0.2411692589521408,3.7104532718658447,5.020104885101318,2.679211139678955,1.095598578453064,1.0,0.9711086750030518,0.52173912525177,1.0,1.849395513534546,0.0,0.000704422709532,7.453224182128906,0.0,0.1297033280134201,1.0,0.0,0.0,5.0,19.0,2.0,2.0,0.0,0.1574412882328033,-6.27878475189209
LZZTYXGVCIHAIP-UHFFFAOYSA-N,LZZTYXGVCIHAIP,O=C(NCCN1CCOCC1)C1CCC(=O)N1C1CCCCC1,geom_drugs,True,batch1,-5.915701389312744,0.3049400746822357,1.020865559577942,2.633505821228028,2.6221916675567627,1.1337060928344729,1.0,1.0,0.8260869383811951,0.0,2.1552255153656006,0.0,0.1212968826293945,3.5757455825805664,0.6027217507362366,0.1256546527147293,1.0,0.0,0.0,14.0,31.0,5.0,3.0,0.0261111110448837,0.321875125169754,-5.915701389312744
MACFUKCDJBOFMG-UHFFFAOYSA-N,MACFUKCDJBOFMG,COc1ccc(C/C(N)=N/OC(=O)CCc2ccccc2)cc1,geom_drugs,True,batch1,-5.366748332977295,0.242082878947258,3.656759023666382,4.604550838470459,2.9552114009857178,1.058322548866272,1.0,0.8973469734191895,0.52173912525177,1.0,1.9998866319656368,0.0,0.0004547868447843,7.118443012237549,0.0,0.0422570034861564,0.6112462878227234,0.0,0.0,3.0,18.0,3.0,2.0,0.1391000002622604,0.2920436859130859,-5.366748332977295
MAFJHZOPBVAUEU-UHFFFAOYSA-N,MAFJHZOPBVAUEU,O=C(Nc1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1,geom_drugs,True,batch1,-5.624476432800293,0.2874925136566162,2.4962313175201416,3.3050005435943604,2.173272609710694,1.0751254558563232,1.0,1.0,0.6521739363670349,0.0,2.287182092666626,0.0,0.0803711861371994,3.0773329734802246,0.5636186599731445,0.0806740894913673,0.6942427158355713,0.0,0.0,5.0,22.0,4.0,3.0,0.0,0.136509820818901,-5.624476432800293
MAHKVBMKHZEFGR-UHFFFAOYSA-O,MAHKVBMKHZEFGR,C[NH+](C)CCCOc1ccc2c(c1)Sc1ccccc1CC2=O,geom_drugs,True,batch1,-5.120375156402588,0.2929686605930328,2.746693849563598,4.037987232208252,3.010631561279297,1.0957705974578855,1.0,1.0,0.5652173757553101,0.0,2.361783027648926,0.0,0.0935991629958152,2.0134100914001465,0.9568013548851012,0.1330893039703369,1.0,1.0,0.8283008933067322,7.0,24.0,2.0,2.0,0.0,0.1293292790651321,-5.120375156402588
MAMVNCULULFONI-UHFFFAOYSA-N,MAMVNCULULFONI,O=c1[nH]cc(NCCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]1,geom_drugs,True,batch1,-6.112871646881104,0.2577749490737915,1.1923867464065552,1.555230975151062,2.625312805175781,0.9495053887367249,1.0,1.0,0.6521739363670349,1.0,2.0962932109832764,0.0,0.0100617613643407,2.132740020751953,0.1354977041482925,0.0267530996352434,0.9101889133453368,0.0,0.0,4.0,18.0,3.0,3.0,0.3047857284545898,0.20471853017807,-6.112871646881104
MAOXUGRAIRXBQM-UHFFFAOYSA-N,MAOXUGRAIRXBQM,COC(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)n1,geom_drugs,True,batch1,-5.292908191680908,0.2554980218410492,2.164689064025879,1.817483186721801,2.323472738265991,1.0075411796569824,1.0,1.0,0.739130437374115,1.0,1.883792757987976,0.0,0.0233511868864297,1.5316647291183472,0.5520597100257874,0.0468280985951423,1.0,0.0,0.0,7.0,20.0,5.0,3.0,0.762708306312561,0.2033549398183822,-5.292908191680908
MASMCFZVYRBVAY-UHFFFAOYSA-N,MASMCFZVYRBVAY,COc1cccc(CN(C)CC(=O)NCc2ccccc2Cl)c1,geom_drugs,True,batch1,-4.739779472351074,0.3048436939716339,2.865267276763916,3.958763360977173,2.2113308906555176,1.102910399436951,1.0,1.0,0.6086956262588501,1.0,1.7968685626983645,0.0,0.1424867957830429,2.8618290424346924,0.7609173655509949,0.1466192603111267,1.0,0.0,0.0,11.0,21.0,3.0,2.0,0.0,0.0796033516526222,-4.739779472351074
MAYBLIAVQIOJSC-NCWAPJAISA-O,MAYBLIAVQIOJSC,CCC(C)[C@H]([NH3+])c1nnc(SCC(=O)Nc2cccc(Cl)c2)o1,geom_drugs,True,batch1,-5.301945209503174,0.244916558265686,0.817774772644043,1.2496120929718018,3.3074326515197754,1.11217200756073,1.0,0.7716982960700989,0.6086956262588501,1.0,1.9177037477493288,0.0,0.0096190106123685,6.064056873321533,0.0,0.1495444923639297,0.1259214282035827,0.0,0.0,7.0,15.0,5.0,1.0,0.4952777922153473,0.1494985520839691,-5.301945209503174
MBCLCMZIUDDECB-ZDLGFXPLSA-N,MBCLCMZIUDDECB,CC1=CCC(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)CC1,geom_drugs,True,batch1,-5.503135681152344,0.2451769411563873,4.738852024078369,5.499985218048096,3.034315586090088,1.0055053234100342,1.0,0.9014156460762024,0.4347825944423675,1.0,1.8636709451675413,0.0,0.0,6.547339916229248,0.0208481587469577,0.0,0.7645249962806702,0.0,0.0,7.0,20.0,2.0,1.0,0.10472222417593,0.2460656017065048,-5.503135681152344
MBCNBIJDGYZRSY-UHFFFAOYSA-N,MBCNBIJDGYZRSY,CCC1(CC)Cc2ccccc2-c2nc(NCCO)[nH]c(=O)c21,geom_drugs,True,batch1,-3.898350477218628,0.1525261104106903,5.603778839111328,6.150812149047852,1.3592219352722168,1.0630537271499634,0.6432852149009705,0.3250591158866882,0.304347813129425,1.0,1.8769930601119995,0.0,0.0,6.285808563232422,0.2680840194225311,0.0,0.2794117033481598,0.0,0.0,3.0,7.0,4.0,2.0,0.2401333302259445,0.1571794301271438,-3.898350477218628
MBJJUARRKREUHY-IFRROFPPSA-N,MBJJUARRKREUHY,CN(/N=C/c1cc(Br)cc(Br)c1O)c1cccc(C(F)(F)F)n1,geom_drugs,True,batch1,-4.503800392150879,0.2478850930929184,0.5630642175674438,2.0323314666748047,3.023719072341919,1.0160859823226929,1.0,1.0,0.6521739363670349,1.0,1.7473536729812622,0.0,0.0080390144139528,4.177886009216309,0.6903737187385559,0.0102100428193807,0.3694356083869934,0.0,0.0,8.0,19.0,4.0,1.0,0.0,0.1348058730363845,-4.503800392150879
MBJKZZSMSJAMPG-UHFFFAOYSA-N,MBJKZZSMSJAMPG,CCN1CCN(C(=O)CN2C(=O)COc3ccc(C)cc32)CC1,geom_drugs,True,batch1,-6.244284152984619,0.2634366750717163,1.6922882795333862,1.2262367010116575,2.283371686935425,1.0667526721954346,1.0,1.0,0.739130437374115,0.0,2.153067350387573,0.0,0.0263495855033397,5.0877766609191895,0.0,0.1284481287002563,0.5189069509506226,0.0,0.0,5.0,25.0,5.0,2.0,0.0,0.2136212140321731,-6.244284152984619
MBMXWDHGHRXCPM-OQLLNIDSSA-N,MBMXWDHGHRXCPM,Nc1nnnn1/N=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-7.244181156158447,0.2574615478515625,3.042980909347534,1.7860466241836548,1.4095518589019775,0.98468816280365,1.0,1.0,0.695652186870575,0.0,2.3427350521087646,0.0,0.0,1.4966892004013062,0.6454130411148071,0.0,1.0,0.0,0.0,7.0,25.0,4.0,2.0,0.4557333290576935,0.213852509856224,-7.244181156158447
MBOFDOGZVSMUEC-UHFFFAOYSA-N,MBOFDOGZVSMUEC,COc1ccccc1OCc1ccc(C(=O)NCCN(C)C)o1,geom_drugs,True,batch1,-4.874679088592529,0.2987431287765503,2.196278810501098,3.8119375705718994,2.484395265579224,1.0739785432815552,1.0,0.8714034557342529,0.6086956262588501,0.0,2.3624463081359863,0.0,0.1053004041314125,4.240942478179932,0.6414923667907715,0.1380626410245895,0.5782662034034729,0.0,0.0,9.0,17.0,5.0,3.0,0.0547222234308719,0.1235643252730369,-4.874679088592529
MBPROHMRLWZAEI-UHFFFAOYSA-N,MBPROHMRLWZAEI,Cc1ccc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)cc1,geom_drugs,True,batch1,-5.320038318634033,0.2585258483886719,1.5208276510238647,3.110142946243286,2.711094379425049,1.1208889484405518,1.0,1.0,0.782608687877655,0.0,2.25272274017334,0.0,0.0178766138851642,5.108263969421387,0.2422289252281189,0.0888552367687225,0.8202360272407532,0.0,0.0,13.0,27.0,3.0,2.0,0.0,0.2052514106035232,-5.320038318634033
MCDUCNHLDFBGMN-UHFFFAOYSA-N,MCDUCNHLDFBGMN,Cc1nn(CC(=O)Nc2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-],geom_drugs,True,batch1,-5.574957370758057,0.2532747685909271,3.227128744125366,4.188446521759033,3.396237373352051,1.0309964418411257,1.0,0.949233889579773,0.52173912525177,0.0,2.1137471199035645,0.0,0.0001146675786003,7.881726264953613,0.0,0.0549854934215545,0.3350640535354614,0.0,0.0,4.0,20.0,3.0,2.0,0.2081249952316284,0.1535879522562027,-5.574957370758057
MCFPJCQKKARTOZ-UHFFFAOYSA-N,MCFPJCQKKARTOZ,Cc1cccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)c1,geom_drugs,True,batch1,-5.5531744956970215,0.2408399581909179,2.721534013748169,3.731403350830078,2.3226208686828613,1.0962580442428589,1.0,0.949233889579773,0.6521739363670349,1.0,1.9834216833114624,0.0,0.0,3.08958101272583,0.0,0.0,0.6693052649497986,0.0,0.0,10.0,20.0,5.0,3.0,0.0,0.1249457076191902,-5.5531744956970215
MCROTVLLGLNWRU-UHFFFAOYSA-O,MCROTVLLGLNWRU,OC(CN1C2=NCCC[NH+]2c2ccccc21)c1ccc(Cl)cc1,geom_drugs,True,batch1,-6.3967695236206055,0.2341876327991485,3.674930095672608,4.297605991363525,1.713802456855774,1.047856688499451,1.0,1.0,0.5652173757553101,2.0,2.0240652561187744,0.0,0.0041527841240167,5.867865085601807,0.2913650870323181,0.0492201000452041,0.755409836769104,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.1965381503105163,-6.3967695236206055
MCTCFRQYPIHWTI-UHFFFAOYSA-N,MCTCFRQYPIHWTI,CCN(CC)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N,geom_drugs,True,batch1,-4.792408466339111,0.2896083891391754,1.5847246646881104,2.630955457687378,3.32556676864624,1.1073834896087646,1.0,1.0,0.6521739363670349,0.0,2.2013425827026367,0.0,0.086562231183052,4.358874797821045,0.5207492709159851,0.1210993453860282,0.1551095843315124,0.0,0.0,13.0,23.0,5.0,3.0,0.0848333314061164,0.1546620279550552,-4.792408466339111
MCYRPUWJNNPZAT-UHFFFAOYSA-N,MCYRPUWJNNPZAT,CCCCOc1ccc(NC2=NC3(CCCC3)N=C(N)N2)cc1,geom_drugs,True,batch1,-3.222552537918091,0.2583417594432831,1.4706934690475464,2.983510732650757,2.6112377643585205,1.0869964361190796,1.0,1.0,0.695652186870575,1.0,2.0281295776367188,0.0,0.0384741835296154,4.091785430908203,0.3001039624214172,0.0469370707869529,1.0,0.0,0.0,7.0,21.0,4.0,1.0,0.2669999897480011,0.0914808213710784,-3.222552537918091
MCYZGALOLSERKJ-UHFFFAOYSA-N,MCYZGALOLSERKJ,CSCCCNC(=S)N1CCN(c2ccc(C(C)=O)cc2)CC1,geom_drugs,True,batch1,-6.193068504333496,0.2301257997751236,1.4056107997894287,2.423240900039673,3.069943904876709,1.1759426593780518,1.0,1.0,0.6086956262588501,2.0,1.9746007919311523,0.0,0.0,4.942503452301025,0.2045402377843856,0.0,0.4791326820850372,0.0,0.0,6.0,23.0,2.0,2.0,0.0,0.1408283710479736,-6.193068504333496
MDBZPIOJVFHPOL-UHFFFAOYSA-N,MDBZPIOJVFHPOL,O=C(O)CC(NCc1ccco1)C(=O)OCCc1ccccc1,geom_drugs,True,batch1,-5.024164199829102,0.2736175656318664,0.2541101276874542,1.889053225517273,3.1797657012939453,1.043297529220581,1.0,1.0,0.782608687877655,0.0,2.344818115234375,0.0,0.0468435175716877,2.8795812129974365,0.0,0.0961228311061859,0.6220522522926331,0.0,0.0,7.0,22.0,6.0,5.0,0.4794999957084656,0.1795771270990371,-5.024164199829102
MDGJQIRKBQHAMK-UHFFFAOYSA-N,MDGJQIRKBQHAMK,Cc1noc(C)c1NC(=O)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.656476974487305,0.2769910097122192,3.796217679977417,2.4961440563201904,1.743206262588501,1.0613332986831665,1.0,1.0,0.5652173757553101,1.0,2.0682485103607178,0.0,0.078277476131916,3.3203299045562744,0.5981488227844238,0.0785613358020782,0.4046471714973449,1.0,0.3636651635169983,13.0,24.0,2.0,4.0,0.0089444443583488,0.1355232298374176,-5.656476974487305
MDMGFFNYPHLZDG-UHFFFAOYSA-N,MDMGFFNYPHLZDG,O=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1cccs1,geom_drugs,True,batch1,-6.187005519866943,0.2523401379585266,2.022625207901001,3.587000846862793,2.746755599975586,1.0473978519439695,1.0,1.0,0.739130437374115,0.0,2.111093521118164,0.0,0.0,5.996551036834717,0.2020884305238723,0.0,0.735784649848938,0.0,0.0,6.0,24.0,4.0,1.0,0.0,0.2780902087688446,-6.187005519866943
MDPWXYGJJWGCNP-UHFFFAOYSA-N,MDPWXYGJJWGCNP,Fc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1,geom_drugs,True,batch1,-5.794241428375244,0.2962287068367004,0.4596732258796692,2.1412997245788574,3.039772272109986,0.9907670021057128,1.0,1.0,0.739130437374115,1.0,2.019141912460327,0.0,0.1100205406546592,2.8783955574035645,0.3794043362140655,0.1129024773836135,0.926193356513977,0.0,0.0,7.0,21.0,5.0,3.0,0.0843055546283721,0.1952289640903473,-5.794241428375244
MDRNRNQREUQLLF-STZFKDTASA-N,MDRNRNQREUQLLF,C/C(=N/NC(=O)CNc1ccc(Cl)cc1C)c1ccc(C)cc1,geom_drugs,True,batch1,-5.024698257446289,0.2408669143915176,3.8734772205352783,2.590102434158325,-0.0316643379628658,1.0948243141174316,1.0,0.9589627385139464,0.52173912525177,1.0,1.9836795330047607,0.0,0.0,4.411208152770996,0.4275634586811065,0.0,0.607241153717041,0.0,0.0,15.0,18.0,2.0,0.0,0.0,0.1542782038450241,-5.024698257446289
MDTPHHDYNVTZOX-UHFFFAOYSA-N,MDTPHHDYNVTZOX,COc1ccc(OC)c2c(C)cc(N3CCCN(C)CC3)nc12,geom_drugs,True,batch1,-4.987884521484375,0.2734026908874511,4.075382232666016,5.219029903411865,2.134323835372925,1.0903226137161257,1.0,1.0,0.52173912525177,0.0,2.306103229522705,0.0,0.0498799532651901,2.3503105640411377,0.0,0.1194931864738464,0.5903270244598389,0.0,0.0,8.0,23.0,3.0,1.0,0.0,0.1125542819499969,-4.987884521484375
MDXWILWJWQTRQH-UHFFFAOYSA-O,MDXWILWJWQTRQH,CC[NH+](CCCC(=O)c1ccc(F)cc1)CCc1ccccc1,geom_drugs,True,batch1,-5.299797058105469,0.2953668534755707,2.383190155029297,3.3175015449523926,3.122128963470459,1.1229820251464844,1.0,1.0,0.5652173757553101,0.0,2.314845323562622,0.0,0.0997962653636932,3.956021785736084,0.5656610131263733,0.1151255145668983,1.0,0.0,0.0,4.0,22.0,2.0,1.0,0.0,0.1769608706235885,-5.299797058105469
MEHDEKBHBVNXGF-UHFFFAOYSA-N,MEHDEKBHBVNXGF,O=c1c2[nH]c3ccc(Cl)cc3c2ncn1CCN1CCCCC1,geom_drugs,True,batch1,-7.380898952484131,0.2822547256946563,0.4720718562602997,1.9028586149215696,3.3934292793273926,1.0416630506515503,1.0,1.0,0.739130437374115,1.0,1.909179091453552,0.0,0.0880752131342887,1.8676122426986688,0.8712424635887146,0.1372776329517364,1.0,0.0,0.0,12.0,21.0,5.0,2.0,0.0,0.1373185813426971,-7.380898952484131
MEHHQQRKKPKTMC-CSKARUKUSA-N,MEHHQQRKKPKTMC,Cc1ccccc1NC(=O)C1CCCN1/C=C/C(=O)C(F)(F)F,geom_drugs,True,batch1,-5.281850337982178,0.2551041841506958,3.4678614139556885,4.366230487823486,2.2372055053710938,1.00648033618927,1.0,0.9711086750030518,0.5652173757553101,0.0,2.2263376712799072,0.0,3.891970118274912e-05,7.608941555023193,0.2504408955574035,0.0100400624796748,0.5670644640922546,0.0,0.0,8.0,19.0,3.0,1.0,0.0,0.1666714400053024,-5.281850337982178
MEIGEQZPAIGPOW-UHFFFAOYSA-N,MEIGEQZPAIGPOW,CC1CCCCN1C(=O)CSc1nc(-c2ccccc2)cn1N,geom_drugs,True,batch1,-6.79098653793335,0.2409400939941406,3.0015013217926025,1.7922441959381104,1.863513350486756,1.09112548828125,1.0,1.0,0.6521739363670349,1.0,1.9205944538116453,0.0,0.0,2.6272761821746826,0.0,0.0,0.7958946824073792,0.0,0.0,10.0,24.0,4.0,2.0,0.0553333349525928,0.173859030008316,-6.79098653793335
MEJMXDASXZVLNQ-UHFFFAOYSA-O,MEJMXDASXZVLNQ,OC(Cn1c2c(c3ccccc31)CCCC2)C[NH+]1CCOCC1,geom_drugs,True,batch1,-4.980020046234131,0.2407227754592895,4.501861572265625,4.308541297912598,0.5688229203224182,1.1030250787734983,1.0,0.9792460799217224,0.52173912525177,1.0,1.9464433193206787,0.0,0.0,5.206192970275879,0.0,0.0,0.5029953718185425,0.0,0.0,8.0,23.0,4.0,3.0,0.0,0.1112950146198272,-4.980020046234131
MEJSLQROOCFHPA-UHFFFAOYSA-N,MEJSLQROOCFHPA,COC(=O)c1ccc(NC(=S)NCCCN2CCCC2=O)cc1,geom_drugs,True,batch1,-4.458232879638672,0.249686449766159,2.806025981903076,4.222073554992676,2.829075336456299,1.089175581932068,1.0,0.7676295638084412,0.5652173757553101,2.0,1.948754072189331,0.0,0.0415679067373275,2.4661107063293457,0.5543721914291382,0.0475592724978923,0.4180102944374084,0.0,0.0,1.0,13.0,3.0,2.0,0.0889166668057441,0.3510180413722992,-4.458232879638672
MEQQQFZJDYCQGO-UHFFFAOYSA-N,MEQQQFZJDYCQGO,COc1ccc(N2C3=[N+](CC2(C)O)c2ccccc2CC3)cc1,geom_drugs,True,batch1,-7.688272476196289,0.2430537194013595,3.1539194583892822,3.899661302566528,1.985759258270264,1.0338064432144165,1.0,1.0,0.6521739363670349,1.0,1.6974328756332395,0.0,0.0,3.7565231323242174,0.0,0.0,0.2528814375400543,0.0,0.0,11.0,24.0,2.0,0.0,0.0,0.2063919603824615,-7.688272476196289
MEUGQKQALBAUOQ-UHFFFAOYSA-N,MEUGQKQALBAUOQ,COCCN(C(=S)Nc1c(C)cccc1C)C(C)c1cccs1,geom_drugs,True,batch1,-4.888805866241455,0.2501499950885772,2.4279990196228027,3.718836545944214,2.313014507293701,1.1690322160720823,1.0,1.0,0.739130437374115,0.0,2.213406562805176,0.0,0.0,3.3080880641937256,0.0,0.0,0.2735425531864166,0.0,0.0,7.0,28.0,2.0,1.0,0.0,0.4236276745796203,-4.888805866241455
MEWUHQVIPVUTND-XDJHFCHBSA-N,MEWUHQVIPVUTND,CC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccccc1N)C2,geom_drugs,True,batch1,-6.168234348297119,0.3094047009944916,2.98809552192688,3.7704789638519287,2.687321186065674,1.0482007265090942,1.0,1.0,0.6086956262588501,0.0,2.257554292678833,0.0,0.126892551779747,2.7239081859588623,0.668668806552887,0.1342906653881073,1.0,0.0,0.0,11.0,26.0,4.0,1.0,0.1551111042499542,0.2011516243219375,-6.168234348297119
MEXGMLWAANLVSU-IBGZPJMESA-N,MEXGMLWAANLVSU,NC1=NC[C@H](Cc2ccccc2)N1CCCCC1CCCCC1,geom_drugs,True,batch1,-4.518101692199707,0.2656618654727936,4.264259338378906,3.7688841819763184,0.3065066337585449,1.174107551574707,1.0,0.9232904314994812,0.47826087474823,0.0,2.1327292919158936,0.0,0.0345111303031444,4.210840702056885,0.6623256802558899,0.0445553250610828,0.3339293003082275,0.0,0.0,5.0,19.0,2.0,0.0,0.0,0.1234243363142013,-4.518101692199707
MFHNWTPLJYNSEH-UHFFFAOYSA-N,MFHNWTPLJYNSEH,CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1sccc1C,geom_drugs,True,batch1,-5.637909889221191,0.2411952018737793,3.7293660640716553,4.383147239685059,1.721992015838623,1.0800000429153442,1.0,0.6201061010360718,0.52173912525177,1.0,1.772351861000061,0.0,0.0,2.0264992713928223,0.1615451872348785,0.0,0.6844883561134338,0.0,0.0,5.0,11.0,4.0,2.0,0.4797333478927612,0.2337270528078079,-5.637909889221191
MFSHHGJNVSWBCF-UHFFFAOYSA-O,MFSHHGJNVSWBCF,CCOC(=O)c1c(C)[nH]c(C(=O)CN2CC[NH+](CC)CC2)c1C,geom_drugs,True,batch1,-5.714664936065674,0.2607132792472839,1.1676301956176758,2.58009672164917,3.0876781940460205,1.141103982925415,1.0,1.0,0.6521739363670349,1.0,1.776163101196289,0.0,0.0453656576573848,1.6761137247085571,0.370444655418396,0.0810699760913848,1.0,0.0,0.0,6.0,22.0,4.0,3.0,0.0759999975562095,0.1521714478731155,-5.714664936065674
MFUXKQKSHIXHKZ-UHFFFAOYSA-O,MFUXKQKSHIXHKZ,CCCCNC(=S)N1CCN(CCNC(=S)[NH2+]CCCC)CC1,geom_drugs,True,batch1,-4.743155002593994,0.2561050057411194,3.281805992126465,3.784384489059448,1.2688813209533691,1.2821505069732666,1.0,1.0,0.5652173757553101,2.0,1.849112749099732,0.0,0.0579967685043811,4.975742340087891,0.362439215183258,0.1275747716426849,0.5393898487091064,0.0,0.0,13.0,22.0,3.0,3.0,0.0,0.1391710937023162,-4.743155002593994
MFVGBRXYUNKGBV-UHFFFAOYSA-O,MFVGBRXYUNKGBV,CCOc1ccc2ccccc2c1CNCC[NH+]1CCOCC1,geom_drugs,True,batch1,-5.389645576477051,0.2492869198322296,4.034144401550293,5.192631721496582,2.73603892326355,1.1194552183151243,1.0,1.0,0.5652173757553101,1.0,1.7652721405029297,0.0,0.0195318534970283,5.497291564941406,0.0,0.1461422890424728,0.092021144926548,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.1718199551105499,-5.389645576477051
MFWNKCLOYSRHCJ-AGUYFDCRSA-N,Granisetron,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,labeled,True,batch0|batch1,-5.641055107116699,0.30336394906044,1.880327820777893,1.5148683786392212,2.449280977249145,1.0697921514511108,1.0,1.0,0.695652186870575,0.0,2.234289169311523,0.0,0.1152919754385948,3.484869241714477,0.5078603029251099,0.1176548674702644,0.6174250245094299,0.0,0.0,6.0,28.0,4.0,2.0,0.0,0.94208425283432,-5.641055107116699
MFWNKCLOYSRHCJ-BTTYYORXSA-O,MFWNKCLOYSRHCJ,Cn1nc(C(=O)N[C@H]2C[C@H]3CCC[C@@H](C2)[NH+]3C)c2ccccc21,geom_drugs,True,batch1,-5.652307510375977,0.3028539419174194,1.866061329841613,1.5068132877349854,2.4507646560668945,1.0777634382247925,1.0,1.0,0.695652186870575,0.0,2.22326135635376,0.0,0.1146677210927009,3.4747915267944336,0.5112101435661316,0.1168529316782951,0.6198896765708923,0.0,0.0,6.0,28.0,4.0,2.0,0.0,0.9444750547409058,-5.652307510375977
MFWNKCLOYSRHCJ-UHFFFAOYSA-O,MFWNKCLOYSRHCJ,Cn1nc(C(=O)NC2CC3CCCC(C2)[NH+]3C)c2ccccc21,geom_drugs,True,batch1,-5.652307510375977,0.3028342425823211,1.866061329841613,1.5068132877349854,2.4507646560668945,1.078508973121643,1.0,1.0,0.695652186870575,0.0,2.22326135635376,0.0,0.1146677210927009,3.4747915267944336,0.5112101435661316,0.1168529316782951,0.6198896765708923,0.0,0.0,6.0,28.0,4.0,2.0,0.0,0.9444750547409058,-5.652307510375977
MFZMNRDZDHTFGX-VMPITWQZSA-N,MFZMNRDZDHTFGX,CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1=O,geom_drugs,True,batch1,-5.144420623779297,0.2434225380420684,3.781983137130737,4.575321674346924,3.1409401893615723,1.077906847000122,0.9686915278434752,0.9686915278434752,0.47826087474823,0.0,2.321786642074585,0.0,0.0,6.832401752471924,0.0,0.0,0.3248014152050018,0.0,0.0,4.0,16.0,0.0,0.0,0.0,0.1888062059879303,-5.144420623779297
MGKZWTDSFJZBQQ-UHFFFAOYSA-N,MGKZWTDSFJZBQQ,CN(C)C(CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1,geom_drugs,True,batch1,-5.302443981170654,0.2593368887901306,1.6435413360595703,3.034905433654785,2.325809955596924,1.0398566722869873,1.0,0.9929835200309752,0.695652186870575,0.0,2.278491258621216,0.0,0.0147146638482809,5.575637340545654,0.0,0.1206513121724128,0.790398120880127,0.0,0.0,7.0,18.0,5.0,2.0,0.3083333373069763,0.2744055688381195,-5.302443981170654
MGOZBTCZLJXBRQ-UHFFFAOYSA-N,MGOZBTCZLJXBRQ,C=CCNc1nc(N)c(C(=C(C#N)C#N)c2ccc(Br)cc2)s1,geom_drugs,True,batch1,-4.076310634613037,0.2291085720062255,4.071903228759766,4.92509651184082,2.1450088024139404,1.053247332572937,0.948107898235321,0.598231315612793,0.4347825944423675,1.0,1.8362765312194824,0.0,0.0,2.8581485748291016,0.0,0.0,0.4694848358631134,0.0,0.0,6.0,12.0,3.0,2.0,0.3851999938488006,0.1788873970508575,-4.076310634613037
MGULRDBJAAAYHC-UHFFFAOYSA-N,MGULRDBJAAAYHC,CCN1CCN(c2cc(N3CCCC3)c(F)cc2[N+](=O)[O-])CC1,geom_drugs,True,batch1,-7.302865505218506,0.2796398401260376,1.6996111869812012,2.962462902069092,2.9016687870025635,1.0627096891403198,1.0,1.0,0.739130437374115,1.0,1.9964425563812256,0.0,0.0842731222510337,1.8900002241134644,0.9507699012756348,0.1294232308864593,0.5854344367980957,1.0,0.9509052038192748,9.0,26.0,5.0,2.0,0.0,0.1233783289790153,-7.302865505218506
MGVJIFBJZRFRET-UHFFFAOYSA-N,MGVJIFBJZRFRET,CS(=O)(=O)NNP(=O)(NNS(C)(=O)=O)NC(=O)c1ccccc1,geom_drugs,True,batch1,-4.947238445281982,0.2369607239961624,4.130867958068848,4.162723541259766,1.0229963064193726,1.058207869529724,0.9976283311843872,0.2253539115190506,0.52173912525177,2.0,1.7906564474105835,0.0,0.0126022808253765,4.159402370452881,0.2272345274686813,0.0317260548472404,1.0,0.0,0.0,5.0,5.0,8.0,0.0,1.0,0.1982947587966919,-4.947238445281982
MGWAMKURIHGGNO-UHFFFAOYSA-N,MGWAMKURIHGGNO,OC(C#CCN1CCCCC1)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-5.095556259155273,0.2140914052724838,4.6517415046691895,4.914714336395264,1.556631088256836,1.0941648483276367,0.927312195301056,0.8454599976539612,0.4347825944423675,2.0,1.8411431312561035,0.0,0.0030750760342925,6.713715076446533,0.0106738274917006,0.1346966177225113,0.6473578214645386,0.0,0.0,2.0,15.0,1.0,1.0,0.0,0.1714438796043396,-5.095556259155273
MGWNLERFXZPPGS-UHFFFAOYSA-N,MGWNLERFXZPPGS,Cc1cc(C)cc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c1,geom_drugs,True,batch1,-6.782413959503174,0.2309128046035766,1.098680853843689,2.6105010509490967,2.90096402168274,1.0924731492996216,1.0,0.9192217588424684,0.6521739363670349,2.0,1.923329710960388,0.0,0.0,4.05425500869751,0.6076341271400452,0.0,0.0255201384425163,0.0,0.0,6.0,17.0,3.0,2.0,0.2422000020742416,0.217306911945343,-6.782413959503174
MGXFVZIMHAMTES-UHFFFAOYSA-N,MGXFVZIMHAMTES,O=C(NNC1=NCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1,geom_drugs,True,batch1,-6.2602128982543945,0.2422766238451004,3.509891986846924,3.6237759590148926,1.6220684051513672,1.053792119026184,1.0,1.0,0.6086956262588501,1.0,1.7880496978759766,0.0,0.0004838923341594,8.05644416809082,0.3387079834938049,0.1759799569845199,0.2639771103858948,0.0,0.0,9.0,21.0,3.0,0.0,0.2205000072717666,0.2214336544275283,-6.2602128982543945
MHBQQNWPJMYGRT-UHFFFAOYSA-N,MHBQQNWPJMYGRT,O=C(c1ccc(F)cc1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch1,-7.285110950469971,0.2453833073377609,1.978923320770264,3.504308223724365,2.4447290897369385,1.0085160732269287,1.0,1.0,0.739130437374115,1.0,2.0763964653015137,0.0,0.0010683819418773,7.421576499938965,0.0639786198735237,0.1839602142572403,0.3313761353492737,0.0,0.0,4.0,26.0,3.0,2.0,0.0102000003680586,0.1419187486171722,-7.285110950469971
MHGGMUPXZHLTJF-UHFFFAOYSA-N,MHGGMUPXZHLTJF,CN1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1,geom_drugs,True,batch1,-5.205441951751709,0.3017359673976898,2.3961615562438965,2.0995452404022217,2.6532645225524902,1.0800000429153442,1.0,1.0,0.6086956262588501,0.0,2.3786118030548096,0.0,0.1123128160834312,4.105801105499268,0.490483671426773,0.1378831714391708,0.9278534650802612,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1466882973909378,-5.205441951751709
MHPZZZZLAQGTHT-UHFFFAOYSA-N,MHPZZZZLAQGTHT,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,geom_drugs,True,batch1,-4.917055606842041,0.23172627389431,3.6538703441619873,4.958750247955322,2.11457633972168,1.0893477201461792,1.0,1.0,0.5652173757553101,2.0,1.8930777311325075,0.0,0.0016645492287352,7.045473575592041,0.0,0.1342384964227676,0.6845275163650513,0.0,0.0,9.0,20.0,2.0,0.0,0.223523810505867,0.1810831576585769,-4.917055606842041
MHRGHFADWRHYKY-UHFFFAOYSA-O,MHRGHFADWRHYKY,CCC(C)[NH2+]CCOCCOc1ccccc1-c1ccccc1,geom_drugs,True,batch1,-2.996516466140747,0.2936038672924042,2.528090476989746,3.6058390140533447,2.438476324081421,1.155985713005066,1.0,0.949233889579773,0.52173912525177,1.0,1.9477134943008425,0.0,0.1186578795313835,2.632918357849121,0.7793999910354614,0.128591388463974,1.0,1.0,0.5154922604560852,5.0,20.0,3.0,3.0,0.0,0.1385361105203628,-2.996516466140747
MHTFJEWUXMDVHW-UHFFFAOYSA-N,MHTFJEWUXMDVHW,O=C(CNc1cccc(Cl)c1)NNC(=S)NCc1ccccc1,geom_drugs,True,batch1,-6.519365310668945,0.2312084287405014,3.274044275283813,3.9038281440734863,3.414741039276123,1.0794838666915894,1.0,0.8454599976539612,0.6086956262588501,2.0,1.742880940437317,0.0,0.0,4.940334796905518,0.3473324179649353,0.0,0.185533657670021,0.0,0.0,5.0,16.0,4.0,2.0,0.0692000016570091,0.2019526660442352,-6.519365310668945
MIMWNZXGQZELTO-UHFFFAOYSA-N,MIMWNZXGQZELTO,CCNC(=S)N1CCN(CC(=O)Nc2ccc(OC)cc2)CC1,geom_drugs,True,batch1,-5.2905378341674805,0.2578165233135223,1.4404670000076294,2.757957220077514,2.5753650665283203,1.121921181678772,1.0,1.0,0.6521739363670349,1.0,2.0388407707214355,0.0,0.0385478325188159,4.606991291046143,0.0,0.1264634430408477,0.8785895109176636,0.0,0.0,5.0,22.0,4.0,5.0,0.0,0.1214469373226165,-5.2905378341674805
MIQPRJLDVRECPY-UHFFFAOYSA-N,MIQPRJLDVRECPY,COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(NCCO)n2)cc1,geom_drugs,True,batch1,-5.900160312652588,0.2410231530666351,3.33306097984314,4.362314701080322,2.166033744812012,0.9848028421401978,1.0,0.8454599976539612,0.5652173757553101,2.0,1.798906683921814,0.0,0.0079471813514828,5.974518299102783,0.3286297619342804,0.0544512346386909,0.5626813769340515,0.0,0.0,5.0,16.0,4.0,4.0,0.589733362197876,0.2808987498283386,-5.900160312652588
MIQWYWWCDGGBGC-UHFFFAOYSA-N,MIQWYWWCDGGBGC,CCCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,geom_drugs,True,batch1,-5.160827159881592,0.2441701143980026,3.232511043548584,4.515355110168457,2.467831611633301,1.0215626955032349,1.0,1.0,0.6086956262588501,2.0,1.842334270477295,0.0,0.0229248534888029,2.875688076019287,0.0,0.0470712967216968,0.7387991547584534,0.0,0.0,10.0,22.0,4.0,4.0,0.3984444439411163,0.1586219370365142,-5.160827159881592
MITQZSNDPWMDMX-WOJGMQOQSA-N,MITQZSNDPWMDMX,CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(C)n2)c(O)c1,geom_drugs,True,batch1,-5.248680591583252,0.2410913109779358,1.078402042388916,2.758247137069702,2.9838242530822754,1.0842437744140625,1.0,0.8932783007621765,0.6521739363670349,1.0,1.8492608070373533,0.0,0.0,3.407003402709961,0.0,0.0,0.6727063655853271,0.0,0.0,8.0,16.0,5.0,2.0,0.189444437623024,0.2783602476119995,-5.248680591583252
MIVUGKLYPJHLAB-UHFFFAOYSA-N,MIVUGKLYPJHLAB,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,geom_drugs,True,batch1,-4.896152019500732,0.2445872724056244,4.205735683441162,4.982093811035156,1.6957932710647583,1.0881433486938477,0.9563053250312804,0.7457547783851624,0.47826087474823,0.0,2.278815984725952,0.0,0.0100173912942409,6.3257155418396,0.4172987937927246,0.1152204573154449,1.0,0.0,0.0,8.0,14.0,2.0,1.0,0.0,0.1234648004174232,-4.896152019500732
MJCFDCJTJAQAAW-UHFFFAOYSA-N,MJCFDCJTJAQAAW,CCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1,geom_drugs,True,batch1,-6.092422008514404,0.2480161786079406,1.0154969692230225,2.173144817352295,3.004790067672729,1.0540214776992798,1.0,1.0,0.739130437374115,1.0,1.9927011728286743,0.0,0.0132595943287014,5.781729221343994,0.2330867946147918,0.1403584778308868,1.0,0.0,0.0,6.0,25.0,4.0,2.0,0.0,0.1956773698329925,-6.092422008514404
MJKADKZSYQWGLL-UHFFFAOYSA-N,MJKADKZSYQWGLL,COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2,geom_drugs,True,batch1,-5.685506820678711,0.2457160204648971,4.303995132446289,3.319932699203491,0.7399523854255676,0.999971330165863,1.0,0.86733478307724,0.52173912525177,1.0,2.054635524749756,0.0,0.0,5.274275302886963,0.7012022733688354,0.0,0.7786327004432678,0.0,0.0,6.0,15.0,2.0,2.0,0.1441111117601394,0.1850122511386871,-5.685506820678711
MJMXDNSRQCQKBY-UHFFFAOYSA-N,MJMXDNSRQCQKBY,N#Cc1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1,geom_drugs,True,batch1,-5.003023147583008,0.2977217137813568,3.216592311859131,2.010668992996216,1.3296477794647217,1.044559121131897,1.0,1.0,0.5652173757553101,0.0,2.260619163513184,0.0,0.1005469635128974,2.6610515117645264,0.7789199352264404,0.1081199571490287,0.9978936910629272,0.0,0.0,9.0,26.0,2.0,2.0,0.0,0.1583721488714218,-5.003023147583008
MJOGUFKKYIBIEN-UHFFFAOYSA-N,MJOGUFKKYIBIEN,CCN1CCSc2ccc(C(=O)NCc3cccc(Br)c3)cc21,geom_drugs,True,batch1,-5.036006450653076,0.250575453042984,0.9331831932067872,1.190762996673584,3.085655450820923,1.113118290901184,1.0,1.0,0.6086956262588501,0.0,2.1095614433288574,0.0,0.0,1.8176136016845703,0.2902445793151855,0.0,0.6899620890617371,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.3149104714393616,-5.036006450653076
MJPGJQKHNCYTBH-UHFFFAOYSA-N,MJPGJQKHNCYTBH,Cc1ccc(NC(=S)NNC(=S)Nc2ccc(C)cc2C)cc1,geom_drugs,True,batch1,-5.5179643630981445,0.2405661195516586,3.669696569442749,3.921933889389038,1.967723608016968,1.113835096359253,1.0,0.8714034557342529,0.5652173757553101,1.0,1.9797950983047483,0.0,0.0,4.147172451019287,0.4129628539085388,0.0,1.0,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.1796319484710693,-5.5179643630981445
MJWWSXOBWDMJPJ-UHFFFAOYSA-N,MJWWSXOBWDMJPJ,S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCC1,geom_drugs,True,batch1,-5.459197998046875,0.2308137863874435,1.7433629035949707,2.759291648864746,3.23654842376709,1.097691774368286,1.0,1.0,0.6521739363670349,2.0,1.991943001747132,0.0,0.0,5.439935207366943,0.0779680907726287,0.0,0.8225921392440796,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1625781506299972,-5.459197998046875
MKDQKKFKZDPVME-RTKIROINSA-N,MKDQKKFKZDPVME,O[C@@H]1COC(Nc2ccc(N=Nc3ccccc3)cc2)C[C@@H]1O,geom_drugs,True,batch1,-5.731034278869629,0.2338004261255264,0.3563921749591827,1.462344527244568,3.322906970977783,1.0223082304000854,1.0,0.94516521692276,0.6086956262588501,2.0,1.875406503677368,0.0,0.0,6.67595911026001,0.5265730619430542,0.0,0.4088553488254547,1.0,0.2977733910083771,5.0,18.0,4.0,3.0,0.2937777638435364,0.1462548226118087,-5.731034278869629
MKJIEFSOBYUXJB-HOCLYGCPSA-N,MKJIEFSOBYUXJB,COc1cc2c(cc1OC)[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2,geom_drugs,True,batch1,-5.934001922607422,0.2625892162322998,3.6149182319641113,4.119681358337402,1.7117985486984253,1.1191397905349731,1.0,1.0,0.6086956262588501,0.0,2.119114637374878,0.0,0.0268622264266014,4.985589981079102,0.0,0.1192176863551139,0.4670448303222656,0.0,0.0,6.0,29.0,2.0,1.0,0.0,0.1556416302919387,-5.934001922607422
MKJIEFSOBYUXJB-UHFFFAOYSA-N,MKJIEFSOBYUXJB,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,geom_drugs,True,batch1,-5.934001922607422,0.2625955641269684,3.6149182319641113,4.119681358337402,1.7117985486984253,1.118595004081726,1.0,1.0,0.6086956262588501,0.0,2.119114637374878,0.0,0.0268622264266014,4.985589981079102,0.0,0.1192176863551139,0.4670448303222656,0.0,0.0,6.0,29.0,2.0,1.0,0.0,0.1556416302919387,-5.934001922607422
MKMJHWGWQCFTDE-UHFFFAOYSA-N,MKMJHWGWQCFTDE,CC(=O)Nc1ccc(C(=S)NCC2(N(C)C)CCCCC2)cc1,geom_drugs,True,batch1,-5.5707597732543945,0.2489827424287796,3.6343088150024414,3.729276418685913,1.5494976043701172,1.1639856100082395,1.0,0.8195165395736694,0.5652173757553101,2.0,2.053661346435547,0.0,0.0418053865432739,5.138962745666504,0.5305533409118652,0.1070096865296363,1.0,1.0,0.9003334045410156,5.0,15.0,3.0,3.0,0.0,0.1908258497714996,-5.5707597732543945
MKPUKJMUGJQSHO-UHFFFAOYSA-N,MKPUKJMUGJQSHO,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1F,geom_drugs,True,batch1,-5.512670040130615,0.3128480613231659,2.581951141357422,1.0309256315231323,1.510334014892578,1.0512114763259888,1.0,1.0,0.695652186870575,0.0,2.222655773162842,0.0,0.1348433792591095,3.2563915252685547,0.9271532893180848,0.1349506229162216,1.0,1.0,0.3295824527740478,8.0,25.0,3.0,2.0,0.0,0.0931174829602241,-5.512670040130615
MKQKBSCRKSUBOY-UHFFFAOYSA-O,MKQKBSCRKSUBOY,Cc1cc(NC(=O)C[NH+](C)CCOc2ccccc2)ccc1Br,geom_drugs,True,batch1,-5.082618713378906,0.197155550122261,5.054081439971924,4.98552942276001,1.69506573677063,1.1291183233261108,0.8624103665351868,0.7749712467193604,0.3913043439388275,2.0,1.905457854270935,0.0,0.002568224677816,6.6780924797058105,0.0016749170608818,0.105704165995121,0.7758204340934753,0.0,0.0,6.0,14.0,1.0,3.0,0.0,0.1561780273914337,-5.082618713378906
MKRQJVVJLNXSSG-QGOAFFKASA-N,MKRQJVVJLNXSSG,CC1(C)C(c2ccc(Cl)cc2)=[N+]([O-])C2(CCCC/C2=N\O)N1O,geom_drugs,True,batch1,-3.667080640792847,0.2199843674898147,4.941222667694092,4.803547859191895,0.745689332485199,1.066609263420105,0.8688662052154541,0.8073705434799194,0.4347825944423675,0.0,2.297785997390747,0.0,0.0026305406354367,7.083474159240723,0.6879433989524841,0.1141521856188774,1.0,0.0,0.0,1.0,14.0,1.0,2.0,0.0614722222089767,0.1221432462334632,-3.667080640792847
MKTBYSGQVNKKDE-UHFFFAOYSA-N,MKTBYSGQVNKKDE,COC(=O)C1NN=C(C(=O)c2ccccc2)C1c1ccccc1,geom_drugs,True,batch1,-5.868847846984863,0.2526577115058899,3.173215627670288,2.389374017715454,1.6692709922790527,1.0024372339248655,1.0,1.0,0.6521739363670349,1.0,1.6671710014343262,0.0,0.0159724280238151,5.254816055297852,0.6159707307815552,0.0458984300494194,0.4444797337055206,1.0,0.8078278303146362,7.0,18.0,3.0,0.0,0.0776000022888183,0.1445843130350113,-5.868847846984863
MKWMMNORRJNSKN-UHFFFAOYSA-N,MKWMMNORRJNSKN,Cc1ccc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)cc1,geom_drugs,True,batch1,-5.863713264465332,0.2498858124017715,3.93384051322937,2.830505847930908,1.4278470277786257,1.0117275714874268,1.0,1.0,0.5652173757553101,1.0,1.8406602144241333,0.0,0.0116933844983577,5.46596622467041,0.7989718317985535,0.0422107204794883,0.8026924133300781,0.0,0.0,10.0,21.0,1.0,1.0,0.1107499971985817,0.209966242313385,-5.863713264465332
MLFVRRPSMGUBNV-OFAWCBBISA-N,MLFVRRPSMGUBNV,NC(=S)N/N=C/c1ccccc1OC(=O)/C=C/c1ccccc1,geom_drugs,True,batch1,-3.682910680770874,0.2145530581474304,4.859259605407715,4.964290142059326,0.4167713224887848,1.0315985679626465,0.8264809846878052,0.4206956624984741,0.4347825944423675,0.0,2.2814741134643555,0.0,0.0105480980128049,5.636725902557373,0.4785420894622803,0.0465419515967369,1.0,0.0,0.0,0.0,7.0,4.0,2.0,0.222800001502037,0.1479526460170745,-3.682910680770874
MLIBORQWQWVNCO-UHFFFAOYSA-N,MLIBORQWQWVNCO,COc1ccc2c3c1OC1C(O)C=CC4C(C2)[N+](C)(C)CCC341,geom_drugs,True,batch1,-3.315603017807007,0.1809323728084564,6.169095039367676,6.144546508789063,0.4841047823429107,1.054939031600952,0.7156825661659241,0.6541869640350342,0.260869562625885,0.0,2.259685754776001,0.0,0.0,8.086719512939453,0.6624157428741455,0.0,0.7954335808753967,0.0,0.0,2.0,16.0,1.0,1.0,0.0,1.0,-3.315603017807007
MLQNAOVBWCCFGU-UHFFFAOYSA-N,MLQNAOVBWCCFGU,CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1CC(C)(C)C,geom_drugs,True,batch1,-6.314410209655762,0.2648023068904876,1.7332355976104736,1.5405603647232056,3.050507068634033,1.1198853254318235,1.0,1.0,0.739130437374115,1.0,1.7368074655532837,0.0,0.0540213994681835,4.352265357971191,0.5557969808578491,0.0752871185541153,0.392766535282135,0.0,0.0,12.0,21.0,7.0,3.0,0.3113333284854889,0.121329128742218,-6.314410209655762
MLRGEVJLYZMGCW-UHFFFAOYSA-N,MLRGEVJLYZMGCW,COc1ccc2[nH]c3c(N4CC(C)OC(C)C4)ncnc3c2c1,geom_drugs,True,batch1,-6.022258281707764,0.2439269870519638,3.7127668857574463,4.43756914138794,2.066690921783448,1.0205591917037964,1.0,0.9670400023460388,0.6521739363670349,1.0,1.9682326316833496,0.0,0.0,4.395661354064941,0.0021663748193532,0.0,0.1940904706716537,0.0,0.0,5.0,17.0,4.0,2.0,0.0363333337008953,0.273179292678833,-6.022258281707764
MLUKYQZFCRKVSG-CSKARUKUSA-O,MLUKYQZFCRKVSG,C[NH+](C)CC1CCCCC1OC(=O)/C=C/c1ccc(Cl)cc1Cl,geom_drugs,True,batch1,-5.317254066467285,0.2628591656684875,3.048985242843628,4.199293613433838,2.514608144760132,1.1621792316436768,1.0,0.9686915278434752,0.5652173757553101,0.0,2.2938568592071533,0.0,0.0281799770891666,5.134965419769287,0.3783886432647705,0.0718538761138916,1.0,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.1525694131851196,-5.317254066467285
MLXRGROXFRMLOZ-UHFFFAOYSA-N,MLXRGROXFRMLOZ,Cc1cccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1,geom_drugs,True,batch1,-6.032434940338135,0.2413579374551773,1.4827364683151243,2.3732664585113525,3.3256630897521973,1.0739785432815552,1.0,1.0,0.6521739363670349,1.0,2.0927622318267822,0.0,0.0,3.9897327423095694,0.2992860078811645,0.0,0.6718102693557739,0.0,0.0,5.0,21.0,3.0,3.0,0.0,0.1481217890977859,-6.032434940338135
MMBLPPXWCVYNSA-IVGCYQQZSA-N,MMBLPPXWCVYNSA,C/C(=N\NC(=O)CO/N=C(\C)c1cccs1)c1ccc(N)cc1,geom_drugs,True,batch1,-2.940447807312012,0.2516492903232574,2.377314567565918,3.704935550689697,3.074744462966919,1.0646594762802124,1.0,0.9711086750030518,0.5652173757553101,0.0,2.263432741165161,0.0,0.0,3.7649548053741455,0.4361160695552826,0.0,0.5237351059913635,0.0,0.0,11.0,19.0,3.0,1.0,0.242249995470047,0.6190714836120605,-2.940447807312012
MMFMXRCBKAJURR-UHFFFAOYSA-N,MMFMXRCBKAJURR,COCCNc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1,geom_drugs,True,batch1,-5.921934127807617,0.2528363168239593,0.7909161448478699,2.1215622425079346,3.403009414672852,1.0376200675964355,1.0,0.8932783007621765,0.6521739363670349,0.0,2.1556155681610107,0.0,0.0,2.400123357772827,0.0,0.0,0.632770299911499,0.0,0.0,10.0,16.0,5.0,2.0,0.3995833396911621,0.1800893396139145,-5.921934127807617
MMFSDDWIPHPLDU-UHFFFAOYSA-N,MMFSDDWIPHPLDU,CC(=O)NNc1cc(C)nc(NS(=O)(=O)c2ccc(C)cc2)n1,geom_drugs,True,batch1,-4.122057914733887,0.2433934062719345,1.7196085453033447,2.957273006439209,2.126537561416626,1.0283011198043823,1.0,0.8413913249969482,0.695652186870575,1.0,1.753188967704773,0.0,0.0,6.081519603729248,0.5904502272605896,0.0,0.2048483788967132,1.0,0.2388117760419845,8.0,14.0,5.0,2.0,0.5529166460037231,0.1009373441338539,-4.122057914733887
MMJBHLFXXGQKBJ-UHFFFAOYSA-N,MMJBHLFXXGQKBJ,CCCc1cc(N2CCCC(C(=O)NCC)C2)n2ncnc2n1,geom_drugs,True,batch1,-4.634766101837158,0.2511871755123138,4.283886432647705,4.961379528045654,2.071619749069214,1.0803154706954956,1.0,0.927359104156494,0.47826087474823,0.0,2.2178359031677246,0.0,0.0,8.220926284790039,0.1120138019323349,0.0,0.4781282544136047,0.0,0.0,4.0,21.0,3.0,1.0,0.1101428568363189,0.1520486325025558,-4.634766101837158
MMRJQIQJHVBVQY-UHFFFAOYSA-N,MMRJQIQJHVBVQY,CCOC(=O)C1CCN(Cc2ccc(O)c3ncccc23)CC1,geom_drugs,True,batch1,-4.769241809844971,0.2620882391929626,3.697792053222656,2.6707799434661865,0.522792637348175,1.0580071210861206,1.0,1.0,0.52173912525177,0.0,2.334678649902344,0.0,0.0226620435714721,0.9135964512825012,0.85145103931427,0.0837303698062896,1.0,0.0,0.0,5.0,23.0,3.0,2.0,0.0265999995172023,0.1279388070106506,-4.769241809844971
MMRWPONEXHGXHR-UHFFFAOYSA-N,MMRWPONEXHGXHR,COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2)n1,geom_drugs,True,batch1,-3.670775413513184,0.2620908319950104,4.500500202178955,4.695143699645996,0.7885675430297852,1.0012903213500977,1.0,0.7716982960700989,0.47826087474823,0.0,2.2321016788482666,0.0,0.0144610842689871,5.317785739898682,0.4552858471870422,0.0443767309188842,0.6266754269599915,0.0,0.0,6.0,15.0,3.0,1.0,0.3903749883174896,0.13631172478199,-3.670775413513184
MMRYKQYJCSVKLC-UHFFFAOYSA-N,MMRYKQYJCSVKLC,O=C1CC(c2ccc(F)cc2)CC2=C1C=Nc1ccccc1N2,geom_drugs,True,batch1,-7.599583148956299,0.2391875684261322,4.097146987915039,5.121381759643555,2.534688711166382,0.9723870754241944,1.0,1.0,0.52173912525177,2.0,1.6804192066192627,0.0,2.3192229491542093e-05,8.903217315673828,0.0,0.1577296108007431,0.433772325515747,0.0,0.0,2.0,20.0,0.0,1.0,0.0,0.2238000929355621,-7.599583148956299
MMUAAEWKSCDRMM-UHFFFAOYSA-N,MMUAAEWKSCDRMM,Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1Cl,geom_drugs,True,batch1,-6.901259899139404,0.2521873116493225,3.0650436878204346,3.9551384449005127,2.9975521564483643,1.0507813692092896,1.0,0.8073705434799194,0.6086956262588501,0.0,2.15726637840271,0.0,0.0,7.490505695343018,0.0,0.0,0.4572059512138366,0.0,0.0,3.0,13.0,4.0,1.0,0.2501904666423797,0.1899515837430954,-6.901259899139404
MMXLGUVWSIZHSL-UHFFFAOYSA-N,MMXLGUVWSIZHSL,OC(CC#CCN1CCCC1)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-5.060604572296143,0.2881026864051819,3.946845531463623,3.8943893909454346,1.0430289506912231,1.0975770950317385,1.0,1.0,0.52173912525177,1.0,1.941874504089356,0.0,0.1050818637013435,4.4300689697265625,0.833678662776947,0.1533935964107513,1.0,0.0,0.0,10.0,20.0,1.0,2.0,0.0,0.1849777549505233,-5.060604572296143
MNEXXKOTHIPNPL-UHFFFAOYSA-N,MNEXXKOTHIPNPL,CC(C)=CCN1CCN(Cc2nc(C(C)C)cs2)CC1CCO,geom_drugs,True,batch1,-5.755183219909668,0.2929532825946808,2.0211286544799805,3.2314670085906982,2.2783424854278564,1.2156271934509275,1.0,1.0,0.6521739363670349,1.0,1.6764261722564695,0.0,0.1175762191414833,3.980079174041748,0.5788015723228455,0.136895477771759,1.0,0.0,0.0,8.0,26.0,3.0,1.0,0.0,0.1756058782339096,-5.755183219909668
MNGKEJGXUHDUBS-UHFFFAOYSA-N,MNGKEJGXUHDUBS,CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1,geom_drugs,True,batch1,-4.6357102394104,0.2414500415325164,4.063083171844482,3.536998748779297,0.6571853160858154,1.0708529949188232,1.0,1.0,0.52173912525177,1.0,2.054105758666992,0.0,0.0,2.0265188217163086,0.2078242152929306,0.0,0.7905422449111938,0.0,0.0,7.0,21.0,2.0,3.0,0.0681999996304512,0.1891901642084121,-4.6357102394104
MNIPYSSQXLZQLJ-UHFFFAOYSA-N,MNIPYSSQXLZQLJ,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,geom_drugs,True,batch1,-3.796701431274414,0.2601907551288605,4.053335666656494,4.5230326652526855,1.8772343397140503,1.0326595306396484,1.0,0.8932783007621765,0.6086956262588501,0.0,2.1123087406158447,0.0,0.0157085098326206,2.1357929706573486,0.2126215249300003,0.0416992828249931,0.5233179330825806,0.0,0.0,4.0,16.0,4.0,4.0,0.2083999961614608,0.2635860741138458,-3.796701431274414
MNJJLVZIEXFKEX-UHFFFAOYSA-N,MNJJLVZIEXFKEX,CCNc1ccc(C(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-],geom_drugs,True,batch1,-4.774789333343506,0.2610144019126892,2.0690927505493164,1.4364980459213257,2.4354965686798096,1.0271828174591064,1.0,0.8973469734191895,0.5652173757553101,0.0,2.3461837768554688,0.0,0.01677349768579,2.011216640472412,0.2875719666481018,0.0477628782391548,0.7565820813179016,0.0,0.0,2.0,18.0,4.0,3.0,0.348166674375534,0.3695507049560547,-4.774789333343506
MNPYUVYPXPTXGF-UHFFFAOYSA-N,MNPYUVYPXPTXGF,NC(=O)C1CCN(C(=S)c2ccc(-c3ccc(Br)cc3)o2)CC1,geom_drugs,True,batch1,-5.19468355178833,0.2356602698564529,4.31936502456665,4.983515739440918,1.3156920671463013,1.0856200456619265,0.9784034490585328,0.9224947094917296,0.47826087474823,1.0,2.0275259017944336,0.0,0.0,8.213693618774414,0.358820229768753,0.0,0.7015436291694641,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.2050419598817825,-5.19468355178833
MNQUOYFFQQGFFH-UHFFFAOYSA-N,MNQUOYFFQQGFFH,O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(Br)c1,geom_drugs,True,batch1,-4.811402320861816,0.2718728482723236,4.827613830566406,5.845728874206543,2.1981725692749023,1.1674551963806152,1.0,0.9792460799217224,0.3913043439388275,1.0,1.8358992338180544,0.0,0.0704817175865173,3.589351177215576,0.5307852029800415,0.0732041373848915,0.9105978608131408,0.0,0.0,5.0,22.0,1.0,1.0,0.0,0.8227471113204956,-4.811402320861816
MOARWQGZNJIFLU-UHFFFAOYSA-N,MOARWQGZNJIFLU,CCc1ccccc1NC(=S)N(CCOC)C(C)c1ccco1,geom_drugs,True,batch1,-3.5079774856567383,0.2151410579681396,5.331376075744629,6.139089584350586,1.940559983253479,1.133677363395691,0.8591373562812805,0.7716982960700989,0.3913043439388275,0.0,2.171207904815674,0.0,0.0,6.210809707641602,0.0823061093688011,0.0,0.7605479955673218,0.0,0.0,3.0,15.0,1.0,0.0,0.0,0.1760173290967941,-3.5079774856567383
MOBSJSNFEZUXJF-UHFFFAOYSA-N,MOBSJSNFEZUXJF,C=CCc1ccc(OCCCCN2CCC(C)CC2)c(OC)c1,geom_drugs,True,batch1,-4.78141975402832,0.3042512238025665,1.3592153787612915,0.8368105888366699,2.123281717300415,1.1880429983139038,1.0,1.0,0.6521739363670349,0.0,2.252890586853028,0.0,0.1203538626432418,3.195742607116699,0.8265260457992554,0.1203544065356254,1.0,0.0,0.0,10.0,27.0,3.0,3.0,0.0,0.1614573448896408,-4.78141975402832
MOIQGFCOLCMBIH-UHFFFAOYSA-N,MOIQGFCOLCMBIH,Cc1cc(C)cc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)c1,geom_drugs,True,batch1,-6.316047191619873,0.2618329524993896,2.1927974224090576,3.4433305263519287,2.545868158340454,1.0680429935455322,1.0,1.0,0.695652186870575,0.0,2.485202074050904,0.0,0.0228785555809736,3.179577589035034,0.0,0.0457618795335292,0.1681761741638183,0.0,0.0,6.0,23.0,5.0,0.0,0.1148333325982093,0.1275154501199722,-6.316047191619873
MOPXOUCQMKVGAY-UHFFFAOYSA-N,MOPXOUCQMKVGAY,CCOc1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1,geom_drugs,True,batch1,-5.154688835144043,0.2419102787971496,3.572734832763672,4.379185676574707,1.7348922491073608,1.0574910640716553,1.0,0.9232904314994812,0.52173912525177,1.0,1.954763412475586,0.0,0.0,6.129828929901123,0.2775143086910248,0.0,0.5374829173088074,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.1496556103229522,-5.154688835144043
MOSKNPSTMCLUSY-UHFFFAOYSA-N,MOSKNPSTMCLUSY,CC12CN3CC(c4ccccc4)(CN(C1)C31CCCCC1)C2=O,geom_drugs,True,batch1,-5.56856632232666,0.2514485120773315,4.292943954467773,4.8730645179748535,1.6989599466323853,1.081376314163208,1.0,1.0,0.5652173757553101,0.0,2.2229933738708496,0.0,0.0006398652330972,7.333714962005615,0.0,0.0917024537920951,0.2180719971656799,0.0,0.0,4.0,20.0,2.0,0.0,0.0,0.1573523133993148,-5.56856632232666
MOSKPSCMGVVJRE-UHFFFAOYSA-N,MOSKPSCMGVVJRE,C=CCN(CC=C)Cc1nc(N)nc(Nc2ccccc2C)n1,geom_drugs,True,batch1,-4.942930221557617,0.2350328713655471,3.4437694549560547,2.759202241897583,1.0622146129608154,1.0803728103637695,1.0,0.9192217588424684,0.6086956262588501,3.0,1.9424868822097776,0.0,0.0307714082300663,5.478153228759766,0.5530760884284973,0.1126269698143005,0.5337092280387878,0.0,0.0,8.0,17.0,4.0,3.0,0.2217777818441391,0.0915850847959518,-4.942930221557617
MOXZNBFAXPKBBS-UHFFFAOYSA-N,MOXZNBFAXPKBBS,COc1ccccc1CNC(=O)COC(=O)c1nccnc1N,geom_drugs,True,batch1,-5.52837610244751,0.2594157457351684,2.157865285873413,3.121995687484741,1.889009952545166,0.993949830532074,1.0,1.0,0.782608687877655,1.0,1.8125001192092896,0.0,0.0290201548486948,4.554145336151123,0.4762391448020935,0.0458978340029716,0.8080546259880066,0.0,0.0,10.0,23.0,6.0,3.0,0.7053750157356262,0.2113319486379623,-5.52837610244751
MPGPLWGAOFVVRH-XDHOZWIPSA-O,MPGPLWGAOFVVRH,C=CC[NH+](C)CC/C=C1\c2ccccc2CSc2ccccc21,geom_drugs,True,batch1,-4.051523208618164,0.2535431385040283,3.823972702026367,4.726694107055664,1.970268726348877,1.1378637552261353,1.0,1.0,0.5652173757553101,0.0,2.1571309566497803,0.0,0.0071561285294592,6.219422340393066,0.0,0.1398183405399322,0.4074086546897888,0.0,0.0,2.0,19.0,0.0,0.0,0.0,0.1801403015851974,-4.051523208618164
MPHXRAKCRIOQQA-UHFFFAOYSA-N,MPHXRAKCRIOQQA,CSc1nc2c(c(=O)[nH]1)C(c1cccs1)C1=C(CCCC1=O)N2,geom_drugs,True,batch1,-5.363543510437012,0.2337597012519836,3.485347986221313,2.7455782890319824,1.747775316238403,1.0228817462921145,1.0,0.6938678622245789,0.5652173757553101,2.0,1.818302154541016,0.0,0.0,5.89436149597168,0.2047632187604904,0.0,0.1378943622112274,0.0,0.0,7.0,12.0,4.0,3.0,0.1979999989271164,0.1561003625392913,-5.363543510437012
MPLQACKFDQFUJO-JOKCNHQFSA-N,MPLQACKFDQFUJO,Cc1cc(C)nc(N/N=C2/CCCC/C2=C\c2ccccc2)n1,geom_drugs,True,batch1,-4.322510242462158,0.2503654360771179,4.426145076751709,3.494729995727539,-0.0243931766599416,1.0720573663711548,0.9958060383796692,0.7238799929618835,0.47826087474823,0.0,2.1281609535217285,0.0,0.0,3.077343702316284,0.5332813858985901,0.0,0.4764515459537506,0.0,0.0,14.0,14.0,4.0,0.0,0.0,0.3173591792583465,-4.322510242462158
MPPCYRDBSFFNGR-UHFFFAOYSA-N,MPPCYRDBSFFNGR,CSCSC1=C(C#N)C(c2ccccc2Cl)C(C(C)=O)=C(C)N1,geom_drugs,True,batch1,-5.147422790527344,0.2404449880123138,3.988969326019287,4.654800891876221,1.754525899887085,1.124272346496582,1.0,0.7457547783851624,0.52173912525177,1.0,1.82751989364624,0.0,0.0,5.247075080871582,0.1869091242551803,0.0,0.5191810131072998,0.0,0.0,5.0,14.0,2.0,1.0,0.0,0.2490362823009491,-5.147422790527344
MPWORSRSZKKZFJ-UHFFFAOYSA-N,MPWORSRSZKKZFJ,Cc1c(Cl)cccc1NC(=S)N(Cc1cccs1)C1CCCC1,geom_drugs,True,batch1,-5.556153297424316,0.2502217888832092,3.0607192516326904,3.2530086040496826,1.3001586198806765,1.1533476114273071,1.0,1.0,0.6086956262588501,0.0,2.1131527423858643,0.0,0.0,4.256425857543945,0.3313032388687134,0.0,0.6228634119033813,0.0,0.0,15.0,25.0,2.0,2.0,0.0,0.1816091239452362,-5.556153297424316
MPWVXJLTIZUBTR-UHFFFAOYSA-N,MPWVXJLTIZUBTR,CC(C)(C(N)=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,geom_drugs,True,batch1,-7.710155963897705,0.2575202584266662,0.7302079200744629,1.054780125617981,2.933064222335815,1.0399426221847534,1.0,1.0,0.695652186870575,1.0,1.926712274551392,0.0,0.0329100675880909,2.321938991546631,0.0,0.0399059914052486,0.6248438954353333,2.0,1.831437945365905,8.0,22.0,3.0,3.0,0.0245999991893768,0.1666373759508133,-7.710155963897705
MQHLMHIZUIDKOO-AYHJJNSGSA-O,MQHLMHIZUIDKOO,CCC(C)(C)c1ccc(CC(C)C[NH+]2C[C@@H](C)O[C@@H](C)C2)cc1,geom_drugs,True,batch1,-5.68109130859375,0.2830574810504913,1.810275673866272,2.6958136558532715,2.5918619632720947,1.2521003484725952,1.0,1.0,0.6521739363670349,1.0,1.830366849899292,0.0,0.095648281276226,3.682373285293579,0.6283850073814392,0.1013772562146186,1.0,0.0,0.0,12.0,31.0,1.0,2.0,0.0,0.1454354077577591,-5.68109130859375
MQHLMHIZUIDKOO-UHFFFAOYSA-O,MQHLMHIZUIDKOO,CCC(C)(C)c1ccc(CC(C)C[NH+]2CC(C)OC(C)C2)cc1,geom_drugs,True,batch1,-5.68109130859375,0.2830587923526764,1.810275673866272,2.6958136558532715,2.5918619632720947,1.2493189573287964,1.0,1.0,0.6521739363670349,1.0,1.830366849899292,0.0,0.095648281276226,3.682373285293579,0.6283850073814392,0.1013772562146186,1.0,0.0,0.0,12.0,31.0,1.0,2.0,0.0,0.1454354077577591,-5.68109130859375
MQPQWOJZPIFWMQ-UHFFFAOYSA-N,MQPQWOJZPIFWMQ,CCN(CC(=O)Nc1ccc(OC(F)F)cc1)C1CCCCC1,geom_drugs,True,batch1,-5.546366691589356,0.2387080937623977,3.371791124343872,3.098651170730591,3.348594188690185,1.086250901222229,1.0,0.8211530447006226,0.5652173757553101,2.0,1.8240731954574585,0.0,0.0170289166271686,2.2979989051818848,0.0,0.0417400673031806,0.5279147624969482,0.0,0.0,5.0,15.0,3.0,3.0,0.0,0.1854439377784729,-5.546366691589356
MQSMNFPBYMXFMN-UHFFFAOYSA-N,MQSMNFPBYMXFMN,CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(N)c1N,geom_drugs,True,batch1,-2.976666212081909,0.0993237718939781,6.121908664703369,5.396481990814209,-0.6462974548339844,0.9990537762641908,0.4124513268470764,0.2950469851493835,0.260869562625885,1.0,1.7097468376159668,0.0,0.0008911986369639,7.136742115020752,0.4554008245468139,0.0429182387888431,0.6265658736228943,0.0,0.0,4.0,4.0,2.0,1.0,0.3053809404373169,0.1671067774295807,-2.976666212081909
MQTUXRKNJYPMCG-CYBMUJFWSA-N,MQTUXRKNJYPMCG,NC(=O)c1ccc(F)c2c1C[C@@H](N(C1CCC1)C1CCC1)CO2,geom_drugs,True,batch1,-4.153923034667969,0.16532664000988,5.797580718994141,5.950568675994873,0.3255341053009033,1.0602149963378906,0.6637956500053406,0.5763565301895142,0.260869562625885,1.0,1.841070294380188,0.0,0.0168237313628196,5.361052989959717,0.0500686876475811,0.1081452667713165,0.2762065231800079,0.0,0.0,3.0,12.0,1.0,1.0,0.0,0.1983091086149215,-4.153923034667969
MQUZRWMMSRELST-UHFFFAOYSA-N,MQUZRWMMSRELST,CC(=O)NN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])o1,geom_drugs,True,batch1,-5.889876842498779,0.1766630262136459,4.698050498962402,4.78966236114502,0.8037488460540771,0.9358566403388976,0.6758609414100647,0.4466391503810882,0.3913043439388275,2.0,1.8327460289001465,0.0,0.0253105647861957,2.9476864337921143,0.0,0.0514332354068756,0.7144956588745117,0.0,0.0,4.0,8.0,4.0,1.0,0.4275555610656738,0.2080863416194915,-5.889876842498779
MQWXTFCVMRUBFP-UHFFFAOYSA-N,MQWXTFCVMRUBFP,Cc1cccc(C)c1N(CC(=O)N1CCN(C)CC1)S(C)(=O)=O,geom_drugs,True,batch1,-4.858716011047363,0.3018814027309418,3.316417932510376,2.618626356124878,1.8799151182174685,1.128143310546875,1.0,0.953302562236786,0.52173912525177,0.0,2.34220814704895,0.0,0.1143887713551521,2.315345287322998,0.7720327377319336,0.139108806848526,1.0,0.0,0.0,11.0,22.0,4.0,2.0,0.0103333331644535,0.1309074163436889,-4.858716011047363
MRAAMPCOEUCAAU-UHFFFAOYSA-N,MRAAMPCOEUCAAU,Cc1ccc(OCCOCCN2CCN(C)CC2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-5.781922817230225,0.267514020204544,0.9088220000267028,1.187341570854187,3.141782283782959,1.105433702468872,1.0,1.0,0.782608687877655,0.0,2.2781982421875,0.0,0.0373983010649681,1.384525179862976,0.738747239112854,0.0852520838379859,0.9565723538398744,1.0,0.8504722714424133,17.0,25.0,6.0,3.0,0.1154285743832588,0.2657655775547027,-5.781922817230225
MRFMFSULFIYLMW-VMPITWQZSA-N,MRFMFSULFIYLMW,O=C(c1cccnc1)N1CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch1,-6.133297443389893,0.2919984459877014,3.063340425491333,3.706533193588257,2.2749648094177246,1.062738299369812,1.0,1.0,0.6086956262588501,0.0,2.2679123878479004,0.0,0.0895167738199234,4.07947301864624,0.504795253276825,0.1086133271455764,1.0,0.0,0.0,9.0,22.0,4.0,2.0,0.0,0.1830946058034896,-6.133297443389893
MRLAXPMWGXNZPU-UHFFFAOYSA-N,MRLAXPMWGXNZPU,CN1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,geom_drugs,True,batch1,-6.051671504974365,0.2794386148452759,1.0045909881591797,2.41670036315918,3.1875953674316406,1.080716848373413,1.0,1.0,0.6521739363670349,0.0,2.1408886909484863,0.0,0.0628034770488739,5.005218982696533,0.7259501814842224,0.1418420821428299,0.4565832316875458,1.0,0.2514320909976959,11.0,22.0,3.0,3.0,0.0,0.1264243125915527,-6.051671504974365
MRLQSZGFQNBNAF-UHFFFAOYSA-N,MRLQSZGFQNBNAF,S=C(Nc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-6.323197364807129,0.2838355004787445,2.4894039630889893,3.877417802810669,2.130688667297364,1.1092759370803833,1.0,1.0,0.695652186870575,0.0,2.15537977218628,0.0,0.0737945511937141,4.8049516677856445,0.4588781595230102,0.1405062824487686,1.0,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.2627161145210266,-6.323197364807129
MRPVKLSIDSIUDA-UHFFFAOYSA-N,MRPVKLSIDSIUDA,COC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2,geom_drugs,True,batch1,-5.497811794281006,0.2455035597085952,3.9503390789031982,4.927933216094971,2.1661226749420166,1.1310681104660034,1.0,0.8714034557342529,0.52173912525177,2.0,1.7051364183425903,0.0,0.0336091816425323,4.3571624755859375,0.4346272349357605,0.0469721816480159,0.8364657759666443,0.0,0.0,6.0,15.0,2.0,2.0,0.0495333336293697,0.1633140295743942,-5.497811794281006
MRQTVZBGUZCLOQ-UHFFFAOYSA-N,MRQTVZBGUZCLOQ,COc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,geom_drugs,True,batch1,-6.705789089202881,0.2569537758827209,1.1884695291519165,1.0072582960128784,2.562710285186768,0.9887885451316832,1.0,1.0,0.8695651888847351,0.0,2.273312330245972,0.0,0.0,0.8446376323699951,0.8742733001708984,0.0,1.0,1.0,0.495358794927597,10.0,24.0,6.0,1.0,0.1679999977350235,0.2255867272615432,-6.705789089202881
MSCOHOHNDARBIF-UHFFFAOYSA-N,MSCOHOHNDARBIF,Nc1ccc(C(=O)NC2CCSc3ccccc32)cc1[N+](=O)[O-],geom_drugs,True,batch1,-5.087188243865967,0.1970210373401641,4.620138168334961,5.34308385848999,3.146290779113769,1.0047599077224731,0.807096540927887,0.520400881767273,0.4347825944423675,1.0,1.903046011924744,0.0,0.0,2.518836736679077,0.0,0.0,0.4688770174980163,0.0,0.0,3.0,9.0,4.0,1.0,0.4251111149787903,0.1475448757410049,-5.087188243865967
MSEYPSAIWMIAKY-UHFFFAOYSA-N,MSEYPSAIWMIAKY,O=C1CCCN1CC1CCN(Cc2nc(CC3CC3)no2)CC1,geom_drugs,True,batch1,-5.548075675964356,0.2694790065288543,3.345836639404297,3.7770745754241934,1.9012051820755005,1.1046308279037476,1.0,1.0,0.5652173757553101,0.0,2.2062880992889404,0.0,0.0417372472584247,4.446013450622559,0.0,0.1230607777833938,0.9305270314216614,0.0,0.0,12.0,27.0,3.0,1.0,0.0205833334475755,0.2764305770397186,-5.548075675964356
MSPDKYOAGHWTOI-UHFFFAOYSA-N,MSPDKYOAGHWTOI,CN1CCN(C(=S)SCC(=O)N2CCCc3ccccc32)CC1,geom_drugs,True,batch1,-6.04561185836792,0.2895481288433075,1.2875628471374512,2.66528058052063,3.069988965988159,1.1349390745162964,1.0,1.0,0.695652186870575,0.0,2.1605043411254883,0.0,0.0871154591441154,4.520547866821289,0.6603061556816101,0.1347196698188781,0.3507350087165832,0.0,0.0,7.0,22.0,4.0,3.0,0.0,0.1608863621950149,-6.04561185836792
MSWOAPSZEYZHLF-UHFFFAOYSA-N,MSWOAPSZEYZHLF,CC(=O)Nc1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,geom_drugs,True,batch1,-6.327591896057129,0.2330655604600906,1.3475112915039062,1.5996205806732178,3.3308041095733643,1.033605694770813,1.0,0.6938678622245789,0.5652173757553101,2.0,1.8267390727996824,0.0,0.0,2.8401381969451904,0.7200596332550049,0.0,0.3067285120487213,1.0,0.9762149453163148,7.0,12.0,4.0,2.0,0.2243809551000595,0.1749951243400573,-6.327591896057129
MSXJLGPMFXKMAX-LICLKQGHSA-N,MSXJLGPMFXKMAX,Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NC(N)=S)cc1,geom_drugs,True,batch1,-5.13565731048584,0.2553989589214325,2.654402256011963,2.9222655296325684,1.3603724241256714,1.0445878505706787,1.0,0.94516521692276,0.6086956262588501,1.0,1.729385256767273,0.0,0.0287217423319816,3.1060237884521484,0.0,0.0287852268666028,0.4773166477680206,2.0,1.4862370491027832,12.0,17.0,3.0,2.0,0.2815000116825104,0.1753760427236557,-5.13565731048584
MSYQEZAKYFCTKK-UHFFFAOYSA-N,MSYQEZAKYFCTKK,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1,geom_drugs,True,batch1,-4.881787300109863,0.2512018084526062,1.2587997913360596,2.7010953426361084,2.5827560424804688,1.0797419548034668,1.0,0.9410965442657472,0.739130437374115,0.0,2.253007650375366,0.0,0.0,2.947617769241333,0.6044437885284424,0.0,0.7440127730369568,0.0,0.0,7.0,16.0,5.0,3.0,0.054166667163372,0.2159410864114761,-4.881787300109863
MSZVFDRSZDHPOT-UHFFFAOYSA-N,MSZVFDRSZDHPOT,Nc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2,geom_drugs,True,batch1,-4.949628829956055,0.2668820321559906,2.2619543075561523,3.361622810363769,2.2336695194244385,0.9749963879585266,1.0,1.0,0.695652186870575,0.0,2.343670606613159,0.0,0.0179869048297405,2.191242456436157,0.0,0.0463948808610439,0.7570395469665527,0.0,0.0,5.0,18.0,4.0,2.0,0.3094444572925567,0.2111731320619583,-4.949628829956055
MTBSKVFOKRVVFD-UHFFFAOYSA-N,MTBSKVFOKRVVFD,CC1(C)CC(NCCC(c2ccccc2)c2ccco2)CCO1,geom_drugs,True,batch1,-4.958593845367432,0.2335597872734069,4.756155967712402,5.543144702911377,2.1980020999908447,1.1311827898025513,1.0,0.94516521692276,0.47826087474823,2.0,1.7271214723587036,0.0,0.0070697572082281,6.160855770111084,0.0,0.1265503019094467,1.0,0.0,0.0,4.0,18.0,1.0,2.0,0.0,0.22981558740139,-4.958593845367432
MUCSOWGKQWXALB-UHFFFAOYSA-N,MUCSOWGKQWXALB,CCCCCCCn1c(=O)c(C(=O)OC)c(N)c2ccccc21,geom_drugs,True,batch1,-3.2205443382263184,0.2372899353504181,4.947342395782471,4.927650451660156,1.222347855567932,1.0941935777664185,0.9410364627838136,0.8795408606529236,0.3478260934352875,0.0,2.25959587097168,0.0,0.0025595396291464,6.612586975097656,0.5681673884391785,0.0470525585114955,0.7429237365722656,0.0,0.0,7.0,21.0,1.0,2.0,0.0477333329617977,0.131773367524147,-3.2205443382263184
MUFYHTGUVQFKAV-UHFFFAOYSA-N,MUFYHTGUVQFKAV,COc1ccc(C2=NN(C)C(=NCc3ccccc3)SC2)cc1,geom_drugs,True,batch1,-5.833111763000488,0.2891578376293182,3.951220989227295,4.862213134765625,2.23480224609375,1.0674408674240112,1.0,0.9232904314994812,0.5652173757553101,0.0,2.216468334197998,0.0,0.083557479083538,3.624143600463867,0.4328886270523071,0.0874012187123298,1.0,0.0,0.0,7.0,19.0,3.0,0.0,0.0,0.1909624338150024,-5.833111763000488
MUOIARMFNHSXQI-UHFFFAOYSA-N,MUOIARMFNHSXQI,CC(C)=CCN1CCN(Cc2cc(C(C)C)n[nH]2)CC1CCO,geom_drugs,True,batch1,-5.689538478851318,0.2818599045276642,2.0478932857513428,3.267066240310669,2.568643808364868,1.1948387622833252,1.0,1.0,0.695652186870575,1.0,1.616946578025818,0.0,0.0928510278463363,4.287908554077148,0.5469765067100525,0.124821238219738,1.0,0.0,0.0,7.0,26.0,4.0,1.0,0.0,0.1064906120300293,-5.689538478851318
MUQPQNPZTHUJQM-UHFFFAOYSA-N,MUQPQNPZTHUJQM,COc1ccccc1NC1=C(Cl)C(=O)N(c2ccccc2)C1=O,geom_drugs,True,batch1,-7.003407955169678,0.2469468861818313,1.9261674880981443,1.8200737237930296,3.0818231105804443,0.9888458847999572,1.0,1.0,0.739130437374115,1.0,1.9224909543991089,0.0,0.0,2.2567334175109863,0.0,0.0,0.7510616779327393,0.0,0.0,5.0,19.0,4.0,2.0,0.0,0.2039035856723785,-7.003407955169678
MUUBHTUBBOMGKY-UHFFFAOYSA-N,MUUBHTUBBOMGKY,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C)CCO3)c1,geom_drugs,True,batch1,-5.14679765701294,0.2517692446708679,3.9075188636779785,5.12984561920166,2.440501928329468,1.0612473487854004,1.0,0.9232904314994812,0.47826087474823,0.0,2.267108678817749,0.0,0.0,5.619245529174805,0.2942379117012024,0.0,0.6873461008071899,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.1712332367897033,-5.14679765701294
MUXRCVZDOSKJCL-UHFFFAOYSA-N,MUXRCVZDOSKJCL,CCN1CCCC1CNC(=O)c1ccc(N2CCCC2=O)cc1,geom_drugs,True,batch1,-6.576095581054688,0.2434159815311432,3.133601427078247,3.93317437171936,2.753049850463867,1.0953404903411863,1.0,1.0,0.5652173757553101,1.0,1.822568655014038,0.0,0.0056863636709749,6.359500408172607,0.2457096576690673,0.1379414051771164,1.0,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.2733349800109863,-6.576095581054688
MVHNIZAIIADEGH-UHFFFAOYSA-N,MVHNIZAIIADEGH,Cc1ccc(C(=O)CN2CCN(c3ccccn3)CC2)c(C)c1,geom_drugs,True,batch1,-5.39009428024292,0.2979999482631683,2.400125503540039,1.912068486213684,2.009806871414185,1.082379937171936,1.0,1.0,0.6086956262588501,0.0,2.2650516033172607,0.0,0.1041423678398132,2.713875293731689,0.5233112573623657,0.1104804053902626,0.2654548585414886,0.0,0.0,10.0,24.0,3.0,2.0,0.0,0.1260457634925842,-5.39009428024292
MVKCHAAXRNTDBW-UHFFFAOYSA-N,MVKCHAAXRNTDBW,O=C(NCCNc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1F,geom_drugs,True,batch1,-5.320422172546387,0.2566362619400024,2.256186008453369,3.122275829315185,3.3868985176086426,0.9914838671684264,1.0,0.8592575192451477,0.6086956262588501,0.0,2.1800572872161865,0.0,0.0,1.9461369514465328,0.7049365043640137,0.0,0.8495655059814453,0.0,0.0,5.0,16.0,5.0,2.0,0.3370833396911621,0.1725141406059265,-5.320422172546387
MVKDYMTZSCHEHY-UHFFFAOYSA-N,MVKDYMTZSCHEHY,COc1ccc(CN2CCN(CC3CC3)CC2CCO)cc1C,geom_drugs,True,batch1,-6.156371593475342,0.2411214858293533,2.941143274307251,3.837461709976196,1.8398644924163816,1.1677992343902588,1.0,1.0,0.6521739363670349,1.0,1.774845004081726,0.0,0.002148340921849,6.89520788192749,0.1841100007295608,0.1305144131183624,0.3806397616863251,0.0,0.0,6.0,29.0,2.0,2.0,0.0,0.1441789716482162,-6.156371593475342
MVKIKXJENZGNHI-UHFFFAOYSA-N,MVKIKXJENZGNHI,CCOC(=O)C(=O)N(Nc1ccccc1C)c1ccccc1C,geom_drugs,True,batch1,-5.366999626159668,0.2497820705175399,3.090341091156006,3.8909406661987305,1.7887473106384275,1.0574623346328735,1.0,1.0,0.6521739363670349,1.0,1.961058497428894,0.0,0.0174903981387615,4.398597240447998,0.2741126716136932,0.0500968508422374,0.8215489387512207,0.0,0.0,7.0,19.0,4.0,1.0,0.0,0.4451361000537872,-5.366999626159668
MVMFQSOIEXVSED-UHFFFAOYSA-N,MVMFQSOIEXVSED,N/C(=N\OC(=O)CCCOc1ccccc1)c1ccc(Br)cc1,geom_drugs,True,batch1,-4.355242729187012,0.2664355635643005,1.00015389919281,2.2059226036071777,3.089231252670288,1.0690466165542605,1.0,0.7976417541503906,0.5652173757553101,0.0,2.119548797607422,0.0,0.0331772789359092,2.0493948459625244,0.9957082271575928,0.0461934618651866,0.7325423359870911,0.0,0.0,3.0,16.0,5.0,3.0,0.2318333387374878,0.3134555220603943,-4.355242729187012
MVNCPACIPXNJIW-IUCAKERBSA-N,MVNCPACIPXNJIW,CC(C)OC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O,geom_drugs,True,batch1,-5.000758171081543,0.2448782473802566,3.083324670791626,3.922926187515259,3.215991258621216,1.1234121322631836,1.0,0.8754721879959106,0.6086956262588501,1.0,1.9680675268173216,0.0,0.0098316948860883,5.850430488586426,0.0,0.1138582080602645,0.2545705437660217,0.0,0.0,8.0,19.0,5.0,3.0,0.8131481409072876,0.162704735994339,-5.000758171081543
MVNZBILIXYLMRT-UHFFFAOYSA-N,MVNZBILIXYLMRT,CN(CCOc1ccccc1)CC(=O)Nc1ccc(Br)cc1F,geom_drugs,True,batch1,-5.452226161956787,0.2530097961425781,4.350430488586426,5.1261887550354,3.119218349456787,1.0768171548843384,1.0,1.0,0.52173912525177,1.0,2.0661420822143555,0.0,0.0260686632245779,4.944440364837647,0.0,0.1115696355700492,0.7371076941490173,0.0,0.0,5.0,23.0,2.0,2.0,0.0,0.140494555234909,-5.452226161956787
MVPRPHAFDAFJPH-UHFFFAOYSA-N,MVPRPHAFDAFJPH,CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)o1,geom_drugs,True,batch1,-5.058399200439453,0.2416030168533325,1.8478128910064693,2.636792659759521,1.905562162399292,1.0660358667373655,1.0,0.8235852122306824,0.6521739363670349,1.0,1.8518240451812744,0.0,0.0,2.804115533828736,0.0,0.0,0.9858105182647704,0.0,0.0,8.0,17.0,6.0,3.0,0.1876666694879531,0.2000229358673095,-5.058399200439453
MVRDLZWEDOVUGH-BQYQJAHWSA-N,MVRDLZWEDOVUGH,Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(F)c1)C2=O,geom_drugs,True,batch1,-6.887049198150635,0.2572066783905029,1.048317551612854,0.7931821346282959,2.784586429595948,0.9322437047958374,1.0,0.962971329689026,0.739130437374115,1.0,1.817684292793274,0.0,0.0,3.4017410278320312,0.0,0.0,0.0691882148385047,0.0,0.0,5.0,15.0,5.0,1.0,0.3411666750907898,0.2252298295497894,-6.887049198150635
MVTRHYVYPOLGPZ-UHFFFAOYSA-N,MVTRHYVYPOLGPZ,COc1ccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)cc1,geom_drugs,True,batch1,-5.375315189361572,0.2491151690483093,1.8036168813705444,3.015787601470948,3.375180244445801,0.9728745222091676,1.0,0.9670400023460388,0.6521739363670349,1.0,1.874179482460022,0.0,2.630317794682924e-05,7.841588973999023,0.0,0.0114864548668265,0.1767842769622802,0.0,0.0,2.0,17.0,4.0,2.0,0.0990666672587394,0.152346670627594,-5.375315189361572
MVXBGGZXULXCRT-UHFFFAOYSA-N,MVXBGGZXULXCRT,CCNC(=S)/N=C(/Nc1ccccc1)Nc1nc(C)cc(C)n1,geom_drugs,True,batch1,-3.489442110061645,0.2340342253446579,3.733780860900879,4.333926200866699,1.670315146446228,1.0803728103637695,0.9713939428329468,0.4985260963439941,0.47826087474823,1.0,1.7574690580368042,0.0,0.0,4.714178562164307,0.288646936416626,0.0,0.7618679404258728,0.0,0.0,7.0,10.0,5.0,3.0,0.1976388841867447,0.1467799544334411,-3.489442110061645
MWDAPWSUFRBMCK-UHFFFAOYSA-N,MWDAPWSUFRBMCK,O=C1CC(NC2CCN(C(=O)c3cccc(F)c3)CC2)C(=O)N1,geom_drugs,True,batch1,-5.91768741607666,0.2553533911705017,2.2633039951324463,3.208397388458252,2.6507370471954346,1.0036416053771973,1.0,1.0,0.6521739363670349,0.0,2.11053729057312,0.0,0.0,4.595839500427246,0.439081460237503,0.0,0.8431329131126404,0.0,0.0,2.0,22.0,5.0,2.0,0.2570833265781402,0.1016775891184806,-5.91768741607666
MWFDJTXYEXDALQ-UHFFFAOYSA-N,MWFDJTXYEXDALQ,CC(=O)N/C(=N\c1nc(C)cc(C)n1)Nc1ccc(Cl)cc1Cl,geom_drugs,True,batch1,-3.8065664768218994,0.2511640787124634,4.565655708312988,4.8833489418029785,0.9452217221260072,1.0502078533172607,0.9958060383796692,0.7238799929618835,0.47826087474823,0.0,2.195566892623902,0.0,0.0,3.6683287620544434,0.3153606057167053,0.0,0.117408350110054,0.0,0.0,6.0,14.0,4.0,0.0,0.2141111046075821,0.1102370172739029,-3.8065664768218994
MWJCHAYLHHMYRL-UHFFFAOYSA-O,MWJCHAYLHHMYRL,Clc1cccc(-c2ccc(CNCCC[NH+]3CCOCC3)o2)c1,geom_drugs,True,batch1,-4.921963214874268,0.3074933886528015,2.211669683456421,3.0762040615081787,3.002795696258545,1.1185662746429443,1.0,1.0,0.6086956262588501,1.0,2.0415499210357666,0.0,0.1488566845655441,3.071932315826416,0.7002286911010742,0.1494683027267456,1.0,0.0,0.0,3.0,21.0,2.0,2.0,0.0,0.0711102783679962,-4.921963214874268
MWMUBJRMDLYGPS-UHFFFAOYSA-N,MWMUBJRMDLYGPS,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,geom_drugs,True,batch1,-6.379833221435547,0.2625649571418762,1.341183304786682,2.712741613388061,3.065340280532837,1.0758709907531738,1.0,1.0,0.6086956262588501,1.0,2.021714925765991,0.0,0.0472448766231536,3.84039568901062,0.2988079488277435,0.1046915128827095,0.5071349740028381,0.0,0.0,6.0,24.0,3.0,3.0,0.065285712480545,0.2232162803411483,-6.379833221435547
MWPCIJANSMOIRZ-UHFFFAOYSA-N,MWPCIJANSMOIRZ,CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C(C)C,geom_drugs,True,batch1,-4.519126892089844,0.2369197160005569,4.579170227050781,3.701163291931152,1.0191344022750854,1.0614479780197144,0.9053905010223388,0.7935730814933777,0.47826087474823,1.0,1.8777945041656487,0.0,0.0418002344667911,3.8798229694366455,0.5963186621665955,0.0469198934733867,0.5557894110679626,0.0,0.0,4.0,14.0,2.0,3.0,0.1689333319664001,0.206487163901329,-4.519126892089844
MWQJTCFIZPLKNM-UHFFFAOYSA-N,MWQJTCFIZPLKNM,O=[N+]([O-])c1ccc(NCCCN2CCOCC2)c2ncccc12,geom_drugs,True,batch1,-4.984518051147461,0.2780005931854248,2.038370609283448,3.1915600299835205,2.1198954582214355,1.0319713354110718,1.0,1.0,0.6521739363670349,0.0,2.106940746307373,0.0,0.0551935993134975,2.448589563369751,0.2816057801246643,0.127122163772583,0.5072309374809265,0.0,0.0,5.0,26.0,2.0,3.0,0.0977619066834449,0.2437957376241684,-4.984518051147461
MWTBKTRZPHJQLH-UHFFFAOYSA-N,MWTBKTRZPHJQLH,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1,geom_drugs,True,batch1,-4.846820831298828,0.2458520233631134,4.496577262878418,4.321153163909912,0.6439951658248901,1.0404014587402344,0.9724730849266052,0.7935730814933777,0.52173912525177,0.0,2.126586675643921,0.0,0.0001050041610142,8.294581413269043,0.2247725576162338,0.1381142884492874,0.5252085328102112,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1658947914838791,-4.846820831298828
MWUMIOZSZRFLPF-ACCUITESSA-N,MWUMIOZSZRFLPF,O=[N+]([O-])C(/C=C(\Cl)[N+](=O)[O-])=C(N1CCCCC1)N1CCCCC1,geom_drugs,True,batch1,-5.332678318023682,0.2684746980667114,3.0078163146972656,3.955740451812744,2.0434024333953857,1.0825806856155396,1.0,1.0,0.695652186870575,0.0,2.1867055892944336,0.0,0.0385415107011795,4.450331211090088,0.3091795146465301,0.0569724552333354,1.0,0.0,0.0,8.0,24.0,5.0,1.0,0.3412500023841858,0.4556461274623871,-5.332678318023682
MWUMIOZSZRFLPF-QBFSEMIESA-N,MWUMIOZSZRFLPF,O=[N+]([O-])C(/C=C(/Cl)[N+](=O)[O-])=C(N1CCCCC1)N1CCCCC1,geom_drugs,True,batch1,-3.897569417953491,0.2546850442886352,3.42891788482666,4.05549430847168,1.7131892442703247,1.084587812423706,1.0,0.949233889579773,0.6086956262588501,0.0,2.193310260772705,0.0,0.0080039799213409,5.446526527404785,0.0,0.0565319694578647,0.3328912556171417,0.0,0.0,7.0,20.0,5.0,2.0,0.3412500023841858,0.8439307808876038,-3.897569417953491
MWUQKYOVVHSEDE-UHFFFAOYSA-N,MWUQKYOVVHSEDE,CCCC1CCC(=NNC(=O)CNc2ccc(OC)cc2)CC1,geom_drugs,True,batch1,-4.733120441436768,0.2403569519519806,4.205760002136231,4.222204685211182,1.6942938566207886,1.1336487531661987,1.0,1.0,0.5652173757553101,1.0,1.7672592401504517,0.0,0.0,4.641777515411377,0.4555187523365021,0.0,0.7565256953239441,0.0,0.0,8.0,23.0,3.0,1.0,0.0272000003606081,0.1870887875556945,-4.733120441436768
MXCDMSOASRLMPY-UHFFFAOYSA-N,MXCDMSOASRLMPY,Cc1ccc(S(=O)(=O)NC(=O)NCCCN2CCOCC2)cc1,geom_drugs,True,batch1,-4.504297733306885,0.2861863076686859,1.698911428451538,2.7665460109710693,2.690250396728516,1.098953366279602,1.0,0.94516521692276,0.695652186870575,0.0,2.124319553375244,0.0,0.0786554589867591,4.660149574279785,0.4627518355846405,0.1340330392122268,1.0,0.0,0.0,1.0,18.0,5.0,2.0,0.3302381038665771,0.2272708415985107,-4.504297733306885
MXEAGZWZLNDZPO-UHFFFAOYSA-O,MXEAGZWZLNDZPO,CC(C)c1ccc(OCC(O)C[NH2+]C(C)c2ccccc2)cc1,geom_drugs,True,batch1,-5.788033962249756,0.2376397401094436,2.439793348312378,3.149549961090088,1.9718996286392207,1.1520572900772097,1.0,1.0,0.5652173757553101,2.0,1.8713417053222656,0.0,0.0164684318006038,5.623016357421875,0.0,0.1429284960031509,0.9790141582489014,0.0,0.0,8.0,25.0,1.0,2.0,0.0,0.1715359985828399,-5.788033962249756
MXFWUCAVDGVINS-UHFFFAOYSA-N,MXFWUCAVDGVINS,O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC1,geom_drugs,True,batch1,-5.987779140472412,0.2820667028427124,1.7166601419448853,2.147433042526245,3.1712379455566406,1.0613046884536743,1.0,1.0,0.695652186870575,1.0,1.9603939056396484,0.0,0.0895544812083244,3.5777883529663086,0.414894700050354,0.0928075686097145,0.5411252975463867,0.0,0.0,8.0,24.0,4.0,2.0,0.1080000028014183,0.1067774519324302,-5.987779140472412
MXGHLGATFHPQRC-UHFFFAOYSA-N,MXGHLGATFHPQRC,Cn1cnnc1SCC(=O)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch1,-5.570614337921143,0.2523508369922638,1.2441428899765017,1.3043209314346311,3.066338539123535,1.047168493270874,1.0,0.9970521926879884,0.5652173757553101,0.0,2.111194372177124,0.0,0.0,2.6357641220092773,0.7554144859313965,0.0,0.1992030441761016,1.0,0.843366801738739,6.0,20.0,3.0,3.0,0.087714284658432,0.194497063755989,-5.570614337921143
MXJCNQHJGIFCAA-DJKKODMXSA-N,MXJCNQHJGIFCAA,CN(C)c1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1,geom_drugs,True,batch1,-4.833980083465576,0.2410812526941299,5.111155986785889,5.990423202514648,3.347176551818848,1.0846738815307615,1.0,0.9232904314994812,0.47826087474823,1.0,1.951779127120972,0.0,0.0,5.197927951812744,0.1455670893192291,0.0,0.641365647315979,0.0,0.0,7.0,18.0,2.0,1.0,0.0328666679561138,0.1719630360603332,-4.833980083465576
MXSCVUVDBBOKTI-INIZCTEOSA-N,MXSCVUVDBBOKTI,O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NC1CCCCC1,geom_drugs,True,batch1,-6.395293235778809,0.2409394979476928,2.7247982025146484,3.761537551879883,3.275229930877685,1.0911540985107422,1.0,1.0,0.6086956262588501,1.0,1.921282768249512,0.0,0.0,6.03373908996582,0.1217040419578552,0.0,0.3961436450481415,0.0,0.0,6.0,22.0,3.0,2.0,0.1023000031709671,0.2072242349386215,-6.395293235778809
NAQKMVHOIMZVNH-UHFFFAOYSA-N,NAQKMVHOIMZVNH,S=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.631859302520752,0.2813267111778259,4.417810916900635,3.935312986373901,0.8926887512207031,1.1115412712097168,1.0,1.0,0.5652173757553101,0.0,2.1435916423797607,0.0,0.0682893320918083,1.5792837142944336,0.8946719169616699,0.1316877901554107,1.0,0.0,0.0,10.0,25.0,2.0,3.0,0.0,0.1582345813512802,-5.631859302520752
NATZGQCBSZCTNN-UHFFFAOYSA-N,NATZGQCBSZCTNN,O=C(CN1CCCc2ccccc21)NC(=O)NCc1ccco1,geom_drugs,True,batch1,-4.334802150726318,0.2695870101451874,2.3304672241210938,3.597498178482056,2.7228097915649414,1.0223655700683594,1.0,0.8714034557342529,0.6521739363670349,0.0,2.166930675506592,0.0,0.0350903868675231,2.3671464920043945,0.9480969309806824,0.0417349338531494,0.5166762471199036,0.0,0.0,5.0,17.0,6.0,2.0,0.2430000007152557,0.1554902195930481,-4.334802150726318
NAUNYHMPZOVZLL-ATVHPVEESA-N,NAUNYHMPZOVZLL,CN1/C(=C\C(=O)Nc2ccc(Cl)cc2)C(C)(C)c2ccccc21,geom_drugs,True,batch1,-6.608582973480225,0.2415094077587127,2.1043813228607178,1.631375789642334,1.7535390853881836,1.0689319372177124,1.0,1.0,0.695652186870575,1.0,2.026753664016724,0.0,0.0,2.3351941108703613,0.6856635212898254,0.0,0.7422813773155212,0.0,0.0,13.0,25.0,3.0,2.0,0.0,0.2582245171070099,-6.608582973480225
NBARNRAPUINKJV-UHFFFAOYSA-N,NBARNRAPUINKJV,CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12,geom_drugs,True,batch1,-4.552363872528076,0.2459524124860763,4.632075786590576,5.5801100730896,2.8405020236968994,1.0859642028808594,1.0,0.8535974025726318,0.4347825944423675,1.0,1.6021029949188232,0.0,0.0108907362446188,5.469971179962158,0.0,0.0789845436811447,0.175039067864418,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.0872475802898407,-4.552363872528076
NBAXNWYIUCZZCH-UHFFFAOYSA-N,NBAXNWYIUCZZCH,COc1ccc(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)cc1,geom_drugs,True,batch1,-5.16347599029541,0.2385191172361374,5.160665035247803,6.4553303718566895,2.153972625732422,0.9993404746055604,0.9709548354148864,0.7716982960700989,0.47826087474823,1.0,2.061616897583008,0.0,0.0,11.206300735473633,0.0,0.0,0.2111816555261612,0.0,0.0,5.0,15.0,3.0,2.0,0.2899374961853027,0.1712139248847961,-5.16347599029541
NBBHEVHXNGTFKB-UHFFFAOYSA-O,NBBHEVHXNGTFKB,O=C(NC(=S)N1CC[NH+](Cc2ccccc2)CC1)c1ccco1,geom_drugs,True,batch1,-4.955324649810791,0.2784168422222137,3.873215675354004,3.684621810913086,1.3608142137527466,1.0733762979507446,1.0,1.0,0.5652173757553101,0.0,2.2820661067962646,0.0,0.0600923672318458,3.849007368087769,0.0,0.1335308700799942,1.0,0.0,0.0,3.0,24.0,2.0,3.0,0.0,0.0706482529640197,-4.955324649810791
NBFBVQYZYYRFRH-UHFFFAOYSA-N,NBFBVQYZYYRFRH,COc1ccccc1C1CCN(Cc2ccc(Cl)cc2Cl)CC1,geom_drugs,True,batch1,-5.7172160148620605,0.2705049514770508,2.4350028038024902,3.289301633834839,2.0691189765930176,1.1208314895629885,1.0,1.0,0.6521739363670349,0.0,2.257490873336792,0.0,0.0444954521954059,4.357101440429688,0.0,0.1243692636489868,0.4209032654762268,0.0,0.0,10.0,28.0,1.0,2.0,0.0,0.1613236367702484,-5.7172160148620605
NBFGOOSKXBAJRF-HNNXBMFYSA-N,NBFGOOSKXBAJRF,O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NCc1ccco1,geom_drugs,True,batch1,-5.887086391448975,0.2335695326328277,3.972994565963745,4.7132720947265625,1.494292974472046,1.0256344079971311,1.0,0.7716982960700989,0.52173912525177,2.0,1.7352209091186523,0.0,0.0,3.275818586349488,0.0,0.0,0.5842294692993164,0.0,0.0,1.0,15.0,4.0,3.0,0.2596666812896728,0.1433503329753875,-5.887086391448975
NBHRMMLXTUXRIW-UHFFFAOYSA-N,NBHRMMLXTUXRIW,COc1ccccc1CN1CCN(C(=O)c2ccncc2)CC1,geom_drugs,True,batch1,-6.062515258789063,0.2626561522483825,2.809342861175537,3.4907734394073486,1.7101690769195557,1.0536487102508545,1.0,1.0,0.6521739363670349,0.0,2.29406476020813,0.0,0.02353629283607,5.065345287322998,0.1733338832855224,0.1123443841934204,0.2041128575801849,0.0,0.0,6.0,24.0,4.0,2.0,0.0,0.2232967168092727,-6.062515258789063
NBJRVAKOVIFMNE-UHFFFAOYSA-N,NBJRVAKOVIFMNE,COc1cc2c(C(=O)N3CCN(C)CC3)c(C)n(C)c2cc1Br,geom_drugs,True,batch1,-3.4321529865264893,0.2676791846752167,4.973722457885742,3.631657361984253,-0.4499140679836273,1.1072975397109983,1.0,0.927359104156494,0.4347825944423675,0.0,2.3259806632995605,0.0,0.0378278084099292,1.6787129640579224,0.2701677680015564,0.1349319070577621,1.0,0.0,0.0,12.0,21.0,2.0,4.0,0.0,0.1414991319179535,-3.4321529865264893
NBLMDAYLDWIYBG-UHFFFAOYSA-N,NBLMDAYLDWIYBG,O=C(NCCN1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1,geom_drugs,True,batch1,-5.416981220245361,0.3204374015331268,0.6549650430679321,2.0403084754943848,2.89974045753479,1.027440905570984,1.0,0.9929835200309752,0.6521739363670349,0.0,2.2919931411743164,0.0,0.1488623321056366,3.389237642288208,0.4755237400531769,0.1502010375261306,1.0,0.0,0.0,5.0,18.0,3.0,2.0,0.176499992609024,0.0700542777776718,-5.416981220245361
NBLXASPLJXIZSO-UHFFFAOYSA-O,NBLXASPLJXIZSO,COc1ccc(N2CC[NH+](CC(O)COC(C)(C)C)CC2)cc1,geom_drugs,True,batch1,-6.558444499969482,0.2460869401693344,2.2494802474975586,3.649027585983277,2.4366846084594727,1.173648715019226,1.0,1.0,0.6086956262588501,1.0,1.915655374526977,0.0,0.0132300974801182,5.012364864349365,0.1785505264997482,0.0601479858160018,0.1907055974006652,0.0,0.0,3.0,24.0,3.0,4.0,0.0,0.2283301353454589,-6.558444499969482
NBOZOVOAXHMYCH-XDHOZWIPSA-N,NBOZOVOAXHMYCH,Cc1ccccc1OCC(=O)N/N=C/c1ccc(N(C)C)cc1,geom_drugs,True,batch1,-4.75047779083252,0.241494134068489,1.7952011823654177,2.9696314334869385,3.069619417190552,1.0694193840026855,1.0,0.8195165395736694,0.5652173757553101,1.0,1.931960940361023,0.0,0.0,3.814241647720337,0.4444165229797363,0.0,0.7983599305152893,0.0,0.0,5.0,15.0,4.0,1.0,0.0,0.1504681855440139,-4.75047779083252
NBQDFMADCOWAAB-UHFFFAOYSA-O,NBQDFMADCOWAAB,CC(O)C[NH2+]CCCOc1ccccc1OCc1ccccc1,geom_drugs,True,batch1,-4.602624416351318,0.2877446115016937,0.5590070486068726,2.1457693576812744,3.2388908863067627,1.1255340576171875,1.0,1.0,0.5652173757553101,2.0,1.9709609746932983,0.0,0.1273612082004547,3.0207936763763428,0.8260295987129211,0.1283878684043884,0.7289672493934631,1.0,0.9733262658119202,12.0,21.0,3.0,4.0,0.0,0.3122681379318237,-4.602624416351318
NBRUKEFADYTPPM-UHFFFAOYSA-O,NBRUKEFADYTPPM,CN1CC[NH+](CCCOc2ccc(-c3ccccc3)cc2)CC1,geom_drugs,True,batch1,-5.178141117095947,0.2480559051036834,1.1550655364990234,1.9640976190567017,3.131758213043213,1.1303513050079346,1.0,1.0,0.6521739363670349,1.0,1.913599133491516,0.0,0.0170444585382938,6.067701816558838,0.3898724913597107,0.1331869661808014,1.0,0.0,0.0,6.0,27.0,1.0,1.0,0.0,0.1362576633691787,-5.178141117095947
NBTJKIFWVNMRTR-UHFFFAOYSA-O,NBTJKIFWVNMRTR,CC(=O)N1CCN(c2ccc([NH2+]Cc3ccc(C)s3)cc2)CC1,geom_drugs,True,batch1,-5.736647129058838,0.240517720580101,0.3887669444084167,1.6260948181152344,3.305815935134888,1.1177347898483276,1.0,1.0,0.739130437374115,1.0,2.055487871170044,0.0,0.0,5.285863876342773,0.6166993975639343,0.0,0.1717337965965271,0.0,0.0,11.0,27.0,3.0,3.0,0.0,0.0787072777748107,-5.736647129058838
NBVPFFKUNRJKLM-UHFFFAOYSA-N,NBVPFFKUNRJKLM,O=C(c1cccnc1NCc1ccc(F)cc1)N1CCOCC1,geom_drugs,True,batch1,-5.049378395080566,0.2446335107088089,4.081345558166504,5.023172378540039,3.104043960571289,1.011612892150879,1.0,0.8701874017715454,0.52173912525177,1.0,2.0021350383758545,0.0,0.0,7.636598110198975,0.0,0.0,0.5173525810241699,0.0,0.0,4.0,16.0,2.0,0.0,0.0,0.2812685966491699,-5.049378395080566
NBVVNZLNBWSLDL-UHFFFAOYSA-N,NBVVNZLNBWSLDL,O=C(c1cccs1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch1,-7.025784015655518,0.2680045962333679,3.388148546218872,3.888139486312866,1.430419683456421,1.108157753944397,1.0,1.0,0.6086956262588501,0.0,2.265842199325561,0.0,0.0385790020227432,4.428481101989746,0.0,0.1125217676162719,0.2791974544525146,0.0,0.0,8.0,32.0,1.0,0.0,0.0,0.1474402695894241,-7.025784015655518
NBWUKGASCBKUCZ-UHFFFAOYSA-N,NBWUKGASCBKUCZ,O=C(NC1C(=O)NNC1c1ccc(Cl)cc1)c1ccc(F)cc1,geom_drugs,True,batch1,-5.158740520477295,0.205623373389244,4.731544494628906,3.715591430664064,-0.1232307478785514,0.9860071539878844,0.8333140015602112,0.8333140015602112,0.3913043439388275,1.0,2.0543856620788574,0.0,0.0,6.814465045928955,0.1950389444828033,0.0,0.3438964784145355,0.0,0.0,9.0,15.0,0.0,1.0,0.0,0.2047242820262909,-5.158740520477295
NBYZXJNMGRLEDE-UHFFFAOYSA-N,NBYZXJNMGRLEDE,Cc1[nH]c2ccccc2c1C(O)CN1CCC2(CC1)OCCO2,geom_drugs,True,batch1,-6.096717357635498,0.2815781831741333,3.448152542114258,2.177701234817505,1.0863003730773926,1.0681864023208618,1.0,1.0,0.6086956262588501,1.0,1.94704270362854,0.0,0.0889892429113388,2.15280818939209,0.7887872457504272,0.1170578300952911,1.0,0.0,0.0,7.0,24.0,4.0,5.0,0.0,0.1965196430683136,-6.096717357635498
NBZLMHQNTDKNQS-UHFFFAOYSA-N,NBZLMHQNTDKNQS,COc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)cc1,geom_drugs,True,batch1,-4.108723640441895,0.2619708180427551,3.342785358428955,4.333426475524902,1.9256649017333984,1.154408574104309,1.0,0.8454599976539612,0.5652173757553101,0.0,2.2043569087982178,0.0,0.0261216610670089,5.772913932800293,0.5335924625396729,0.1366928666830063,1.0,0.0,0.0,3.0,16.0,3.0,3.0,0.0,0.1678666323423385,-4.108723640441895
NBZXLUUEJMDEGM-UHFFFAOYSA-N,NBZXLUUEJMDEGM,CC(C)CNC(=S)NC1CC2CCCC(C1)N2Cc1ccco1,geom_drugs,True,batch1,-4.72714900970459,0.2720403969287872,2.5651073455810547,2.2939281463623047,2.9863171577453613,1.1723010540008545,1.0,1.0,0.6086956262588501,0.0,2.2791097164154053,0.0,0.0486718453466892,4.088008880615234,0.2803073823451996,0.118556298315525,0.1268168985843658,0.0,0.0,12.0,21.0,3.0,3.0,0.0,0.1543107628822326,-4.72714900970459
NCGUVACNIZXODT-UHFFFAOYSA-N,NCGUVACNIZXODT,CCOC(=O)N1CCN(CC(O)c2ccc3c(c2)CCN3)CC1,geom_drugs,True,batch1,-5.672107696533203,0.2410602867603302,2.474931001663208,3.4875593185424805,3.399255752563477,1.0892616510391235,1.0,1.0,0.6521739363670349,1.0,1.9652165174484253,0.0,0.0001805326028261,7.89411449432373,0.0,0.0445598699152469,0.4910295605659485,1.0,0.2795847952365875,4.0,26.0,3.0,2.0,0.0419999994337558,0.2361775487661361,-5.672107696533203
NCHDBTQLQOPVSN-UHFFFAOYSA-N,NCHDBTQLQOPVSN,CCN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,geom_drugs,True,batch1,-6.671944618225098,0.2702963948249817,1.5186806917190552,1.1679208278656006,2.698171138763428,1.052731156349182,1.0,0.9751774072647096,0.6086956262588501,1.0,1.8244532346725464,0.0,0.0626512020826339,4.931619167327881,0.3204951882362366,0.1325830072164535,1.0,0.0,0.0,2.0,21.0,5.0,2.0,0.1291666626930236,0.1495292037725448,-6.671944618225098
NCHHLKIAKLCZOJ-UHFFFAOYSA-N,NCHHLKIAKLCZOJ,CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C2CCC2)CC1,geom_drugs,True,batch1,-4.745861053466797,0.2362107336521148,3.57839298248291,4.62170934677124,2.1703217029571533,1.148759841918945,1.0,1.0,0.5652173757553101,2.0,2.036813497543335,0.0,0.0132501292973756,5.255307197570801,0.2000989764928817,0.0761897265911102,0.4924017488956451,0.0,0.0,4.0,22.0,1.0,1.0,0.0,0.1216674447059631,-4.745861053466797
NCJKNWCLGRSTMS-JDFRZJQESA-N,NCJKNWCLGRSTMS,CN1C[C@@H]2C[C@@H](c3cccn3-c3nccs3)N3CCC[C@@]23C1=O,geom_drugs,True,batch1,-5.422269821166992,0.2603568136692047,3.9863574504852295,4.782561779022217,1.6193764209747314,1.042953372001648,1.0,1.0,0.6086956262588501,1.0,2.09429669380188,0.0,0.0395590662956237,4.66856575012207,0.0,0.1356547772884369,0.2004768103361129,0.0,0.0,4.0,24.0,3.0,1.0,0.0,0.2645972669124603,-5.422269821166992
NCNCRHBAHDSGJG-UHFFFAOYSA-N,NCNCRHBAHDSGJG,Cc1cccc(/C(N)=N/OC(=O)C23CC4CC(CC(C4)C2)C3)c1,geom_drugs,True,batch1,-2.315485000610352,0.261053204536438,1.3624752759933472,2.957115411758423,2.418128728866577,1.0693047046661377,1.0,1.0,0.739130437374115,0.0,2.276384115219116,0.0,0.0212343912571668,3.9456570148468018,0.2001325786113739,0.0488019548356533,0.4170520901679992,0.0,0.0,7.0,21.0,4.0,2.0,0.0780000016093254,0.356663167476654,-2.315485000610352
NCRDZNVBPARJHZ-UHFFFAOYSA-N,NCRDZNVBPARJHZ,CCOC(=O)C1C(=O)NC(N2CCCCC2)=NC1c1ccco1,geom_drugs,True,batch1,-4.334734916687012,0.236785352230072,4.607104778289795,5.25225830078125,1.742880940437317,1.0389964580535889,0.964322566986084,0.7279486656188965,0.3913043439388275,2.0,2.04663348197937,0.0,0.0287631507962942,4.597230911254883,0.3270656764507293,0.0468597374856472,0.250530868768692,0.0,0.0,4.0,17.0,3.0,0.0,0.1724285781383514,0.2424654215574264,-4.334734916687012
NCRQQAJAESRBPY-UHFFFAOYSA-O,NCRQQAJAESRBPY,COc1cc2c(cc1OC)C(c1ccc(N(C)C)cc1)[NH2+]CC2,geom_drugs,True,batch1,-6.350329399108887,0.2324996292591095,4.695972442626953,4.357556819915772,0.3465139865875244,1.0980645418167114,1.0,0.949233889579773,0.4347825944423675,2.0,1.8204550743103027,0.0,0.0037611795123666,6.635542869567871,0.0,0.1438280194997787,1.0,0.0,0.0,10.0,20.0,1.0,2.0,0.0,0.1886351555585861,-6.350329399108887
NCVJZUYGOFRBGQ-UHFFFAOYSA-N,NCVJZUYGOFRBGQ,O=C(NC1CCN(c2ncccn2)CC1)c1c(F)cccc1F,geom_drugs,True,batch1,-5.8189473152160645,0.2489189207553863,3.75793194770813,2.2446742057800293,0.7875510454177856,0.9741075038909912,1.0,0.949233889579773,0.5652173757553101,1.0,2.087377548217773,0.0,0.0,4.808274745941162,0.863462507724762,0.0,0.415604829788208,1.0,0.8626676201820374,10.0,19.0,4.0,2.0,0.0,0.1390585750341415,-5.8189473152160645
NCYNZHPTHGTGMS-UHFFFAOYSA-N,NCYNZHPTHGTGMS,CN1CCN(c2ccc(CNS(=O)(=O)c3ccsc3)cc2)CC1,geom_drugs,True,batch1,-6.538400173187256,0.2901046276092529,2.004053831100464,2.819805383682251,3.202922105789185,1.1029390096664429,1.0,1.0,0.6086956262588501,1.0,1.947713851928711,0.0,0.1097344011068344,4.149610996246338,0.6749122738838196,0.1374834030866623,0.3204012811183929,0.0,0.0,8.0,24.0,3.0,2.0,0.0,0.1477473676204681,-6.538400173187256
NCZGGOSVDCGMAW-UHFFFAOYSA-N,NCZGGOSVDCGMAW,Fc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,geom_drugs,True,batch1,-6.072945594787598,0.3121463060379028,2.283324956893921,2.789033889770508,1.855412840843201,1.0133333206176758,1.0,1.0,0.6521739363670349,0.0,2.2789273262023926,0.0,0.1281258910894394,2.561699151992798,0.7367109060287476,0.1418641954660415,1.0,0.0,0.0,5.0,27.0,2.0,3.0,0.0,0.1613809913396835,-6.072945594787598
NDLHVEJJQWWOTD-UHFFFAOYSA-N,NDLHVEJJQWWOTD,O=C(NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1cccc(Cl)c1,geom_drugs,True,batch1,-4.77360725402832,0.2380954623222351,3.841312170028688,4.341422080993652,1.8887443542480469,1.1271684169769287,0.9507184028625488,0.8073705434799194,0.47826087474823,0.0,2.251993656158448,0.0,0.0,3.522937774658203,0.3957246243953705,0.0,0.8314317464828491,0.0,0.0,4.0,13.0,2.0,1.0,0.1018000021576881,0.2357971668243408,-4.77360725402832
NDMMZTRXUUFWNP-UHFFFAOYSA-N,NDMMZTRXUUFWNP,N/C(COc1ccc(Cl)cc1Cl)=N\NS(=O)(=O)c1ccccc1,geom_drugs,True,batch1,-4.881007671356201,0.3162003755569458,2.78548002243042,3.973062038421631,2.886335849761963,1.0528745651245115,1.0,0.7457547783851624,0.6086956262588501,0.0,2.3505234718322754,0.0,0.1424513310194015,4.137007713317871,0.4461909830570221,0.1774158179759979,1.0,0.0,0.0,3.0,14.0,5.0,2.0,0.4691666662693023,0.1689605414867401,-4.881007671356201
NDQDGGQFZDMUTN-UHFFFAOYSA-N,NDQDGGQFZDMUTN,CCCN(Cc1ccccc1)C(=S)Nc1ccc(OCC)cc1,geom_drugs,True,batch1,-3.9950785636901855,0.2503024637699127,3.5886247158050537,4.377970218658447,2.567710399627685,1.1405878067016602,1.0,0.8714034557342529,0.5652173757553101,0.0,2.2342641353607178,0.0,0.0,4.42311429977417,0.3740226924419403,0.0,0.8375353217124939,0.0,0.0,6.0,17.0,3.0,3.0,0.0,0.1692188531160354,-3.9950785636901855
NDTPIFRPEGFSRL-UHFFFAOYSA-N,NDTPIFRPEGFSRL,O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccco2)CC1,geom_drugs,True,batch1,-5.796396732330322,0.2929288148880005,1.4409629106521606,2.937995672225952,3.107551097869873,1.0769319534301758,1.0,1.0,0.695652186870575,0.0,2.1790659427642822,0.0,0.0925622954964637,4.454958438873291,0.393259733915329,0.1372236311435699,1.0,0.0,0.0,4.0,21.0,4.0,0.0,0.0,0.1932915449142456,-5.796396732330322
NDZLCFZIVTYPPG-FRKPEAEDSA-N,NDZLCFZIVTYPPG,COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1O,geom_drugs,True,batch1,-4.7141618728637695,0.2597489356994629,2.383162498474121,1.3738337755203247,1.7047545909881592,0.9687168598175048,1.0,0.7198113203048706,0.6086956262588501,0.0,2.2374675273895264,0.0,0.0,7.2703680992126465,0.8186199069023132,0.0,0.215755894780159,0.0,0.0,7.0,13.0,6.0,1.0,0.6567777991294861,0.1475715488195419,-4.7141618728637695
NEBHBDHHFXNGQT-UHFFFAOYSA-N,NEBHBDHHFXNGQT,CCCN(Cc1nc(-c2ccc(Cl)cc2)no1)CC1CCCO1,geom_drugs,True,batch1,-4.259204387664795,0.2713156342506408,1.5182687044143677,3.008532285690308,2.499324321746826,1.1007311344146729,1.0,0.9929835200309752,0.6521739363670349,0.0,2.279658079147339,0.0,0.045677613466978,4.387317180633545,0.0,0.1299546957015991,1.0,0.0,0.0,3.0,18.0,4.0,1.0,0.0,0.148333340883255,-4.259204387664795
NEMLPWNINZELKP-UHFFFAOYSA-N,Penthienate,CC[N+](C)(CC)CCOC(=O)C(O)(c1cccs1)C1CCCC1,labeled,True,batch0|batch1,-4.373555660247803,0.247993528842926,2.807371139526367,4.171748638153076,2.323345899581909,1.201032280921936,1.0,1.0,0.6086956262588501,1.0,1.8205294609069824,0.0,0.0176183450967073,4.250943183898926,0.0,0.0464421845972538,0.4852635860443115,0.0,0.0,11.0,30.0,3.0,2.0,0.0,0.1559988409280777,-4.373555660247803
NENSIQKUNMGGLK-UHFFFAOYSA-N,NENSIQKUNMGGLK,Cc1ccccc1NC(=S)N(Cc1cccs1)C1CCCCC1,geom_drugs,True,batch1,-5.54783821105957,0.2327294498682022,3.877509355545044,4.406839847564697,1.5805082321166992,1.1567885875701904,0.9701027870178224,0.6460495591163635,0.47826087474823,1.0,2.06368088722229,0.0,0.0,3.79832935333252,0.3599423170089721,0.0,1.0,0.0,0.0,7.0,12.0,2.0,2.0,0.0,0.1534418314695358,-5.54783821105957
NEPJPYLPBJZQEA-FYJGNVAPSA-N,NEPJPYLPBJZQEA,CC(C)CN(/C=N/c1sc2c(c1C#N)CCCCC2)CC(C)C,geom_drugs,True,batch1,-4.301872730255127,0.2581891417503357,3.0538017749786377,3.785670042037964,1.9831578731536863,1.2003153562545776,1.0,1.0,0.6086956262588501,1.0,2.036540985107422,0.0,0.0402724929153919,4.763335227966309,0.0,0.1483864784240722,0.2435823380947113,0.0,0.0,15.0,22.0,2.0,0.0,0.0,0.1143098995089531,-4.301872730255127
NESZIZBKCSBDLP-UHFFFAOYSA-N,NESZIZBKCSBDLP,O=C(COc1ccc(Br)cc1)NNC(=S)NCc1ccccc1,geom_drugs,True,batch1,-5.927940368652344,0.2310933321714401,3.483391284942627,4.884728908538818,2.3000972270965576,1.0841577053070068,1.0,0.7716982960700989,0.5652173757553101,2.0,1.946707248687744,0.0,0.0,5.831108093261719,0.2233463674783706,0.0,0.6180514693260193,0.0,0.0,4.0,15.0,4.0,0.0,0.0318666659295558,0.2265286743640899,-5.927940368652344
NFAFGEOEIHLLRN-UHFFFAOYSA-O,NFAFGEOEIHLLRN,C=CCNC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,-5.190760612487793,0.2316608726978302,4.11781644821167,5.369869232177734,3.1837847232818604,1.0834121704101562,1.0,0.9232904314994812,0.52173912525177,2.0,1.9699307680130005,0.0,0.0012219254858791,7.014257907867432,0.0,0.0928250178694725,0.2523685693740845,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1344930529594421,-5.190760612487793
NFDDAJSPVPMMDU-UHFFFAOYSA-N,NFDDAJSPVPMMDU,CC1C(=O)C(C)C(c2ccc(O)cc2)NC1c1ccc(O)cc1,geom_drugs,True,batch1,-5.775055408477783,0.2420269399881363,4.159748554229736,4.905367374420166,2.2481579780578613,1.0545662641525269,1.0,0.9711086750030518,0.52173912525177,1.0,2.0395565032958984,0.0,0.0,2.2117106914520264,0.8499769568443298,0.0,0.3947566449642181,1.0,0.4051288068294525,3.0,19.0,2.0,2.0,0.0796666666865348,0.0779557600617408,-5.775055408477783
NFFRAGZFPYNZGL-UHFFFAOYSA-N,NFFRAGZFPYNZGL,Cc1ccc(C)c(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c1,geom_drugs,True,batch1,-5.385690212249756,0.2856952250003814,2.3081648349761963,1.6439437866210938,2.615162372589112,1.0399426221847534,1.0,1.0,0.695652186870575,0.0,2.14872407913208,0.0,0.0732988715171814,2.8795526027679443,0.4888062179088592,0.0752049311995506,0.8108832836151123,0.0,0.0,15.0,29.0,3.0,1.0,0.0209166668355464,0.1720626652240753,-5.385690212249756
NFGJGJHFBGZVMK-UHFFFAOYSA-N,NFGJGJHFBGZVMK,COc1cc(C)c(CN2CCN(c3ccccc3)CC2)cc1C,geom_drugs,True,batch1,-5.893599033355713,0.2990829050540924,3.269313097000122,3.67732572555542,1.1620004177093506,1.117591381072998,1.0,1.0,0.6086956262588501,0.0,2.2226433753967285,0.0,0.107918843626976,2.7864632606506348,0.7137029767036438,0.1126327589154243,1.0,0.0,0.0,9.0,27.0,2.0,2.0,0.0,0.14311283826828,-5.893599033355713
NFQNJBIQNAMAAK-UHFFFAOYSA-O,NFQNJBIQNAMAAK,Cc1ccc(C(O)(CC[NH+]2CCCCC2)c2ccccc2)cc1,geom_drugs,True,batch1,-5.62767505645752,0.2553846538066864,4.103144645690918,4.603179454803467,1.6862455606460571,1.143856644630432,1.0,1.0,0.52173912525177,2.0,1.8825619220733645,0.0,0.0557891279458999,5.028294086456299,0.6132898330688477,0.1286690682172775,1.0,0.0,0.0,7.0,20.0,1.0,2.0,0.0,0.1709649115800857,-5.62767505645752
NFUOEEKPIOSHOC-UHFFFAOYSA-N,NFUOEEKPIOSHOC,COc1ccc(/C(N)=N/OC(=O)Cc2ccccc2OC)cc1,geom_drugs,True,batch1,-5.32581901550293,0.2626452147960663,2.395238161087036,3.4977498054504395,2.560630798339844,1.02973473072052,1.0,1.0,0.739130437374115,1.0,2.061582565307617,0.0,0.042985126376152,3.380908489227295,0.3913825452327728,0.0433382727205753,0.5325139760971069,0.0,0.0,11.0,22.0,5.0,2.0,0.3213889002799988,0.5474599003791809,-5.32581901550293
NFWAYLDZFWPDIF-UHFFFAOYSA-N,NFWAYLDZFWPDIF,COc1ccccc1N1CCN(CC(O)c2ccccc2)CC1,geom_drugs,True,batch1,-6.386844635009766,0.240897461771965,1.6504950523376465,3.1288578510284424,2.6557602882385254,1.0932472944259644,1.0,1.0,0.8260869383811951,1.0,1.805224657058716,0.0,0.0,5.766455173492432,0.0,0.0,0.7301679253578186,0.0,0.0,10.0,33.0,4.0,2.0,0.0,0.1973838657140731,-6.386844635009766
NFWVPWNCDGHOKC-UHFFFAOYSA-N,NFWVPWNCDGHOKC,CC(=O)N1CCN(CCN=CC2=C(O)CC(C)(C)CC2=O)CC1,geom_drugs,True,batch1,-5.702234745025635,0.2503835558891296,2.438974618911743,3.4552645683288574,1.8607418537139893,1.1306092739105225,1.0,1.0,0.695652186870575,0.0,2.2092251777648926,0.0,0.0,7.155074596405029,0.4162795543670654,0.0,0.4586201906204223,0.0,0.0,12.0,26.0,4.0,2.0,0.1467777788639068,0.1192696765065193,-5.702234745025635
NGCIDXIAOVYRLD-UHFFFAOYSA-N,NGCIDXIAOVYRLD,CN1CCN(C(=O)CN(CCc2ccccc2)S(C)(=O)=O)CC1,geom_drugs,True,batch1,-6.017306804656982,0.3126900494098663,1.804836392402649,3.341418504714966,2.902227640151977,1.1287741661071775,1.0,1.0,0.739130437374115,0.0,2.116492509841919,0.0,0.1384212523698806,3.0189249515533447,0.8174046277999878,0.1395605653524398,0.7419566512107849,0.0,0.0,6.0,28.0,6.0,2.0,0.0154999997466802,0.321885198354721,-6.017306804656982
NGCQFNVBVATPTA-UHFFFAOYSA-N,NGCQFNVBVATPTA,N#CCN1CCN(CC(=O)Nc2cccc3ccccc23)CC1,geom_drugs,True,batch1,-4.518428325653076,0.2619310021400451,1.3371392488479614,2.8454360961914062,2.6112990379333496,1.0459355115890503,1.0,1.0,0.6086956262588501,0.0,2.3423657417297363,0.0,0.0211598742753267,0.5712875723838806,0.9452652335166932,0.1190613508224487,1.0,0.0,0.0,5.0,22.0,4.0,2.0,0.0,0.0892588794231414,-4.518428325653076
NGDCOLCGZXPQPR-UHFFFAOYSA-N,NGDCOLCGZXPQPR,CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,geom_drugs,True,batch1,-5.083274364471436,0.240483283996582,4.0915398597717285,4.732034206390381,1.5218337774276731,1.1207168102264404,1.0,0.8495286703109741,0.47826087474823,1.0,1.9262614250183103,0.0,0.0,5.305874347686768,0.2523127496242523,0.0,0.7084690928459167,0.0,0.0,10.0,18.0,2.0,2.0,0.0177333336323499,0.1289706081151962,-5.083274364471436
NGEIGNWFGJZXGF-UHFFFAOYSA-O,NGEIGNWFGJZXGF,CCOC(=O)c1c(C[NH+](C)C)n(C)c2ccc(OC(C)=O)cc12,geom_drugs,True,batch1,-3.0432517528533936,0.2545297741889953,4.496955394744873,3.583528757095337,1.7678676843643188,1.078566312789917,0.9190678596496582,0.7457547783851624,0.47826087474823,0.0,2.345621585845948,0.0,0.0522900745272636,4.131866455078125,0.651664674282074,0.064968355000019,0.3598368465900421,0.0,0.0,2.0,14.0,3.0,3.0,0.0164166670292615,0.22597037255764,-3.0432517528533936
NGFGLYDPEQFTEG-UHFFFAOYSA-N,NGFGLYDPEQFTEG,O=C1C=C(NCCNc2c(F)c(F)c(CO)c(F)c2F)CCC1,geom_drugs,True,batch1,-5.554821014404297,0.2475239485502243,3.6681625843048096,4.071836471557617,1.7311625480651855,0.9842007160186768,1.0,0.8235852122306824,0.47826087474823,1.0,1.8688461780548096,0.0,0.0,2.423679113388061,0.7031530141830444,0.0,0.7548603415489197,0.0,0.0,3.0,17.0,3.0,3.0,0.0170000009238719,0.1211288198828697,-5.554821014404297
NGLKRVORGDIDRP-UHFFFAOYSA-N,NGLKRVORGDIDRP,CCOc1nc(NCCO)nc(Nc2cc(Cl)ccc2OC)n1,geom_drugs,True,batch1,-5.533973217010498,0.2251065671443939,4.303137302398682,4.57946252822876,1.5612335205078125,1.0412616729736328,1.0,0.8073705434799194,0.5652173757553101,3.0,1.8354369401931765,0.0,0.0054776864126324,6.132676601409912,0.454681932926178,0.0470321141183376,0.196835845708847,0.0,0.0,3.0,13.0,4.0,2.0,0.3451666533946991,0.2767682671546936,-5.533973217010498
NGONDNXLVAFGIN-UHFFFAOYSA-N,NGONDNXLVAFGIN,O=C(CC1Nc2ccccc2NC1=O)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch1,-6.452230453491211,0.2545443177223205,0.6066035032272339,1.6505982875823977,3.311248540878296,1.0126738548278809,1.0,1.0,0.8260869383811951,0.0,2.140799045562744,0.0,0.0,1.4381824731826782,0.7682092785835266,0.0,1.0,1.0,0.9119772911071776,8.0,19.0,5.0,3.0,0.1704999953508377,0.307247519493103,-6.452230453491211
NGURGWSGLCJUBA-UHFFFAOYSA-N,NGURGWSGLCJUBA,O=C(Cn1cccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1,geom_drugs,True,batch1,-6.229207515716553,0.2449744492769241,2.5273101329803467,2.135436773300171,1.833824872970581,1.0077133178710938,1.0,1.0,0.6521739363670349,1.0,1.758755087852478,0.0,0.0,2.6591055393218994,0.0,0.0,1.0,0.0,0.0,9.0,23.0,5.0,2.0,0.0,0.1899050325155258,-6.229207515716553
NGVXGDBREUOUDB-UHFFFAOYSA-N,NGVXGDBREUOUDB,Cc1ccccc1NC(=S)C1=C(O)c2sccc2N(C)S1(=O)=O,geom_drugs,True,batch1,-4.606267929077148,0.2212995141744613,4.678577899932861,3.655345916748047,-0.301146388053894,1.043297529220581,0.9150460958480836,0.7716982960700989,0.4347825944423675,1.0,1.682178974151611,0.0,0.0,5.110899925231934,0.4401011765003204,0.0,1.0,0.0,0.0,8.0,15.0,2.0,2.0,0.0642666667699813,0.1246170252561569,-4.606267929077148
NHHGMLMHEKPEIK-UHFFFAOYSA-N,NHHGMLMHEKPEIK,Cc1nonc1OCCNCCNc1ccc([N+](=O)[O-])cc1Cl,geom_drugs,True,batch1,-5.150845050811768,0.3133610188961029,2.6029486656188965,2.0636115074157715,1.0406454801559448,1.030107498168945,1.0,0.93301922082901,0.6086956262588501,0.0,2.1689329147338867,0.0,0.1335168331861496,3.53137469291687,0.5129991173744202,0.1372329443693161,0.4077267944812774,0.0,0.0,6.0,16.0,4.0,2.0,0.4099999964237213,0.2536117434501648,-5.150845050811768
NHMFOMAFQOAROG-UHFFFAOYSA-N,NHMFOMAFQOAROG,O=S(=O)(Nc1ccccc1N1CCCCC1)c1ccc(F)cc1,geom_drugs,True,batch1,-4.024230480194092,0.2246651500463485,5.055548191070557,5.4370622634887695,0.9197588562965392,1.0465949773788452,0.88914954662323,0.8017104268074036,0.3478260934352875,0.0,2.1664838790893555,0.0,0.0,7.888151168823242,0.0044993287883698,0.0,0.7456232309341431,0.0,0.0,1.0,18.0,1.0,0.0,0.0,0.1749619096517563,-4.024230480194092
NHNQKBSZVZWLFT-UHFFFAOYSA-N,NHNQKBSZVZWLFT,CCOc1ccc(NC(=S)NNC(=O)c2ccc(Br)cc2)cc1,geom_drugs,True,batch1,-5.061056137084961,0.24112269282341,4.069087028503418,4.082687377929688,1.8908380270004272,1.082924723625183,1.0,0.8973469734191895,0.52173912525177,1.0,1.9731336832046509,0.0,0.0,6.201262474060059,0.4525511562824249,0.0,1.0,0.0,0.0,6.0,18.0,2.0,2.0,0.0159333329647779,0.1992945820093155,-5.061056137084961
NHOLGVADSZABRX-DJKKODMXSA-N,NHOLGVADSZABRX,Cc1ccc(N/N=C/c2c(C)c(C#N)c(=O)n(C)c2O)cc1C,geom_drugs,True,batch1,-5.078577995300293,0.2434250116348266,4.363633155822754,5.311806201934815,2.28284239768982,1.0278136730194092,1.0,0.9232904314994812,0.47826087474823,1.0,2.049100399017334,0.0,0.0,9.223925590515137,0.1148888990283012,0.0,0.4153907597064972,0.0,0.0,6.0,19.0,2.0,0.0,0.1689444482326507,0.148196130990982,-5.078577995300293
NHOMQKHBWQCVLD-UHFFFAOYSA-N,NHOMQKHBWQCVLD,COc1ccc(C)cc1NC(=S)NNC(=O)c1ccccc1Cl,geom_drugs,True,batch1,-5.489902019500732,0.2516847848892212,3.839270830154419,5.071929931640625,2.5621347427368164,1.0636272430419922,1.0,0.7814270853996277,0.52173912525177,0.0,2.289314746856689,0.0,0.0,3.3413779735565186,0.4248524010181427,0.0,1.0,0.0,0.0,3.0,13.0,3.0,0.0,0.0239000003784894,0.1789866834878921,-5.489902019500732
NHPCSZMMDGJRDL-DHZHZOJOSA-N,NHPCSZMMDGJRDL,C/C(N)=C(/C#N)C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1,geom_drugs,True,batch1,-4.786066055297852,0.2512330114841461,3.256642818450928,4.335154056549072,3.082313537597656,1.0785375833511353,1.0,0.6460495591163635,0.5652173757553101,0.0,2.361113309860229,0.0,0.0,1.6007827520370483,0.4310783147811889,0.0,0.7870981693267822,0.0,0.0,5.0,11.0,4.0,1.0,0.3293333351612091,0.1865943521261215,-4.786066055297852
NHSSTAKYUVSERX-UHFFFAOYSA-N,NHSSTAKYUVSERX,CN1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1,geom_drugs,True,batch1,-6.605899333953857,0.2770682573318481,1.2468392848968506,1.3649519681930542,3.188370943069458,1.1234982013702393,1.0,1.0,0.739130437374115,0.0,2.157607316970825,0.0,0.0591448731720447,5.031181335449219,0.3374275863170624,0.1367693692445755,0.4737555384635925,0.0,0.0,14.0,25.0,6.0,1.0,0.0154999997466802,0.1999815553426742,-6.605899333953857
NIBMUZSDEZLQBT-UHFFFAOYSA-N,NIBMUZSDEZLQBT,O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1,geom_drugs,True,batch1,-5.51874589920044,0.2438725978136062,1.89130437374115,3.08161997795105,2.6635525226593018,1.0213046073913574,1.0,0.9970521926879884,0.6521739363670349,1.0,1.9380226135253904,0.0,0.0,5.060337066650391,0.3144896328449249,0.0,0.2695360779762268,0.0,0.0,6.0,19.0,4.0,2.0,0.0,0.1883792579174041,-5.51874589920044
NIBRROFSNPOYPM-UHFFFAOYSA-N,NIBRROFSNPOYPM,O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1cccs1,geom_drugs,True,batch1,-5.45773458480835,0.2511591613292694,4.1881422996521,4.09939432144165,3.098824977874756,1.081433653831482,1.0,1.0,0.52173912525177,0.0,2.40939736366272,0.0,0.0,7.720221996307373,0.1628147959709167,0.0,0.126854732632637,0.0,0.0,3.0,24.0,1.0,2.0,0.0,0.1645318120718002,-5.45773458480835
NICKBKUJRHIHPE-UHFFFAOYSA-N,NICKBKUJRHIHPE,CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1,geom_drugs,True,batch1,-3.879195928573608,0.1523916274309158,4.976650714874268,5.606847286224365,1.3933911323547363,1.103168487548828,0.6460495591163635,0.6460495591163635,0.304347813129425,1.0,1.951240420341492,0.0,0.0003528339439071,7.709538459777832,0.0,0.1139060407876968,0.968624472618103,0.0,0.0,1.0,11.0,0.0,1.0,0.0,0.1552011519670486,-3.879195928573608
NIEBMPFPTGZEDD-UHFFFAOYSA-N,NIEBMPFPTGZEDD,CCOC(=O)C(=NCC1CCCO1)NNc1cc(Cl)ccc1Cl,geom_drugs,True,batch1,-3.5362637042999268,0.1934403330087661,4.984675884246826,5.126441478729248,1.0840134620666504,1.098637938499451,0.7729556560516357,0.424764335155487,0.3913043439388275,1.0,1.9816906452178955,0.0,0.0208989232778549,3.878944396972656,0.0,0.0469032153487205,0.5475996732711792,0.0,0.0,6.0,9.0,5.0,3.0,0.1659722179174423,0.128420740365982,-3.5362637042999268
NIGARXRJMKQBDE-UHFFFAOYSA-N,NIGARXRJMKQBDE,CCc1ccc(N2CC(O)(c3cccs3)[N+]3=C2SCCC3)cc1,geom_drugs,True,batch1,-6.45507287979126,0.2496358156204223,3.5596261024475098,4.553208351135254,2.366002321243286,1.0974624156951904,1.0,1.0,0.6521739363670349,1.0,2.0673534870147705,0.0,0.0195953156799078,4.529090404510498,0.2825739681720733,0.060950256884098,0.7898576855659485,0.0,0.0,6.0,22.0,3.0,1.0,0.0,0.2120801508426666,-6.45507287979126
NIGLMSZHYYYLLX-UHFFFAOYSA-N,NIGLMSZHYYYLLX,CC(C)CN1C2CCCC1CC(NC(=S)NCc1ccco1)C2,geom_drugs,True,batch1,-5.664402008056641,0.2749930322170257,0.7539846897125244,2.481580972671509,2.787846803665161,1.171412229537964,1.0,1.0,0.739130437374115,0.0,2.132353544235229,0.0,0.0552262663841247,3.555736303329468,0.0719150900840759,0.1140027865767479,0.3785867393016815,0.0,0.0,13.0,29.0,3.0,3.0,0.0,0.2805699408054352,-5.664402008056641
NIHNKDUEQWIRFU-UHFFFAOYSA-N,NIHNKDUEQWIRFU,NS(=O)(=O)c1ccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1,geom_drugs,True,batch1,-4.711984157562256,0.2313182801008224,2.137909412384033,1.642107367515564,1.9874606132507324,1.075383543968201,1.0,0.6938678622245789,0.6521739363670349,2.0,1.7918195724487305,0.0,0.0,4.5462965965271,0.3302445113658905,0.0,0.8413764834403992,1.0,0.4711540341377258,6.0,12.0,5.0,2.0,0.4036666750907898,0.2945411801338196,-4.711984157562256
NIISQWSECSBQDO-UHFFFAOYSA-N,NIISQWSECSBQDO,O=C(NCc1ccccc1F)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch1,-5.42731523513794,0.2436103969812393,3.982190132141113,5.126242637634277,2.6222593784332275,1.0250322818756104,1.0,0.9698926210403442,0.5652173757553101,1.0,1.9375580549240112,0.0,0.0,4.513460159301758,0.3428908884525299,0.0,0.3453579545021057,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.2101506441831588,-5.42731523513794
NINHRLPZZXVRHN-VMPITWQZSA-N,NINHRLPZZXVRHN,NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1,geom_drugs,True,batch1,-4.217032432556152,0.2523588836193084,1.4558861255645752,0.9211113452911376,2.86108946800232,1.0469964742660522,1.0,0.7676295638084412,0.6086956262588501,0.0,2.265732288360596,0.0,0.0,6.198692321777344,0.8081902265548706,0.0,0.5515943765640259,0.0,0.0,3.0,13.0,3.0,2.0,0.3440833389759063,0.2365901172161102,-4.217032432556152
NIUGDFAUBVCHKJ-UHFFFAOYSA-N,NIUGDFAUBVCHKJ,CCN1CCN(CCc2nc3cc([N+](=O)[O-])ccc3n2C)CC1,geom_drugs,True,batch1,-6.422756671905518,0.2571037113666534,1.0431164503097534,1.618053674697876,2.900110960006714,1.0703082084655762,1.0,1.0,0.695652186870575,0.0,2.2102270126342773,0.0,0.0125267952680587,6.26540994644165,0.528375506401062,0.131243497133255,0.1249613463878631,0.0,0.0,13.0,24.0,4.0,2.0,0.0708571448922157,0.1894275546073913,-6.422756671905518
NJKSLKWQZLCSTD-UHFFFAOYSA-N,NJKSLKWQZLCSTD,CN(C)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,geom_drugs,True,batch1,-5.1205220222473145,0.2847628891468048,3.023536920547486,2.841876983642578,1.3457362651824951,1.0779354572296145,1.0,1.0,0.6086956262588501,2.0,1.9581819772720337,0.0,0.1189199909567833,3.278737783432007,0.7508158087730408,0.1191044524312019,1.0,0.0,0.0,10.0,23.0,3.0,3.0,0.0,0.1078542843461036,-5.1205220222473145
NJKVZEHCCSLXBM-ZHACJKMWSA-N,NJKVZEHCCSLXBM,O=C(/C=C/NNC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch1,-3.690139770507813,0.2589957416057586,1.4236583709716797,2.5687966346740723,2.792775869369507,0.9735913872718812,1.0,0.8195165395736694,0.52173912525177,0.0,2.2580935955047607,0.0,0.0,5.549239158630371,0.2615052163600921,0.0,0.5061556696891785,0.0,0.0,9.0,15.0,3.0,1.0,0.295285701751709,0.5878238677978516,-3.690139770507813
NJNAIDUQVFTTBZ-UHFFFAOYSA-O,NJNAIDUQVFTTBZ,CC[NH+](CC)CC#CC(OC)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-3.853328943252564,0.258378118276596,4.418801307678223,3.914382934570313,0.4066162109375,1.1459498405456543,0.8754252195358276,0.8195165395736694,0.4347825944423675,1.0,1.8761332035064693,0.0,0.1094579547643661,4.0402045249938965,0.8637787103652954,0.1305852681398391,1.0,1.0,0.2606223225593567,12.0,15.0,1.0,1.0,0.0,0.1369882375001907,-3.853328943252564
NJOSJBPDEMXBAU-UHFFFAOYSA-N,NJOSJBPDEMXBAU,CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2C1c1cccs1,geom_drugs,True,batch1,-4.72187614440918,0.2059655934572219,4.295379161834717,5.174615859985352,1.8001805543899536,0.996731162071228,0.8167052268981934,0.468513935804367,0.47826087474823,1.0,2.0652096271514893,0.0,0.0127461683005094,4.697031021118164,0.0,0.0446410253643989,0.7222449779510498,0.0,0.0,2.0,7.0,5.0,1.0,0.524404764175415,0.1433780491352081,-4.72187614440918
NJQCEQRGDRYPPX-UHFFFAOYSA-N,NJQCEQRGDRYPPX,CN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cn2)CC1,geom_drugs,True,batch1,-5.920334815979004,0.2821063697338104,1.7415316104888916,3.405878782272339,2.419687986373902,1.0598136186599731,1.0,0.9711086750030518,0.6521739363670349,1.0,2.0691676139831543,0.0,0.0895209312438964,4.497831344604492,0.6581380367279053,0.1363962143659591,0.5380303263664246,0.0,0.0,8.0,19.0,5.0,3.0,0.0,0.1282974928617477,-5.920334815979004
NKANIQNFMPQYTO-UHFFFAOYSA-O,NKANIQNFMPQYTO,COc1cc(OC)c(OC)cc1C[NH2+]CCSc1nnnn1C,geom_drugs,True,batch1,-4.591525077819824,0.2446402162313461,3.657227277755737,4.911117076873779,2.8804690837860107,1.0916129350662231,1.0,0.5025947690010071,0.47826087474823,2.0,2.0003485679626465,0.0,0.0304668545722961,5.0783281326293945,0.0,0.1472034454345703,0.7485801577568054,0.0,0.0,3.0,11.0,6.0,2.0,0.3487499952316284,0.1571095585823059,-4.591525077819824
NKBPZOVFYVIGPW-ZDUSSCGKSA-N,NKBPZOVFYVIGPW,COc1ncnc2c1N[C@@](C)(O)c1c(F)c(F)c(F)c(F)c1S2,geom_drugs,True,batch1,-4.473233699798584,0.2206530570983886,4.459284782409668,4.207815647125244,0.8776060938835144,0.9087885022163392,0.8264809846878052,0.47258260846138,0.4347825944423675,1.0,1.9871865510940552,0.0,0.0,2.78855562210083,0.0,0.0,0.6564233899116516,0.0,0.0,3.0,9.0,4.0,2.0,0.0969333350658416,0.196371853351593,-4.473233699798584
NKDCBKKWDZRZQK-UHFFFAOYSA-N,NKDCBKKWDZRZQK,CSc1ccc(CN(C)CC(=O)Nc2ccc(C)cc2Br)cc1,geom_drugs,True,batch1,-4.995045185089111,0.2402271777391433,4.318827152252197,5.243198394775391,3.3411166667938232,1.1523727178573608,1.0,1.0,0.52173912525177,1.0,1.9567081928253167,0.0,0.0,6.751146793365479,0.0,0.0,0.5117771029472351,0.0,0.0,7.0,24.0,1.0,0.0,0.0,0.1611004918813705,-4.995045185089111
NKIBRODZYJMNDK-UHFFFAOYSA-N,NKIBRODZYJMNDK,O=C(NC1CCCCCC1)c1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,-5.627937316894531,0.3022722899913788,1.4580219984054563,2.568300724029541,3.010251760482788,1.13293194770813,1.0,1.0,0.5652173757553101,1.0,1.943494319915772,0.0,0.1375760287046432,2.866565704345703,0.3492659330368042,0.1414535492658615,0.9061557054519652,0.0,0.0,8.0,21.0,3.0,3.0,0.0,0.1305580735206604,-5.627937316894531
NKIGIGCNWGDNIW-UHFFFAOYSA-N,NKIGIGCNWGDNIW,Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1N,geom_drugs,True,batch1,-7.09438419342041,0.2537857294082641,4.335616588592529,5.293097496032715,2.331341028213501,0.9882436990737916,0.9657939076423644,0.6938678622245789,0.52173912525177,2.0,1.9027854204177856,0.0,0.0562616996467113,4.15800142288208,0.0,0.141542911529541,0.1786040067672729,0.0,0.0,3.0,12.0,4.0,1.0,0.4938095211982727,0.2707665264606476,-7.09438419342041
NKMCJUPKEOLXTH-UHFFFAOYSA-N,NKMCJUPKEOLXTH,COc1ccccc1N/C(=N/c1nc(C)cc(C)n1)NC(C)=O,geom_drugs,True,batch1,-4.18187141418457,0.2430655658245086,3.8536863327026367,4.065492153167725,1.139326095581055,1.033605694770813,1.0,0.8454599976539612,0.6086956262588501,1.0,2.0951919555664062,0.0,0.0,4.419103145599365,0.5458691716194153,0.0,0.7329720854759216,0.0,0.0,4.0,16.0,5.0,2.0,0.3392857015132904,0.2980044484138489,-4.18187141418457
NKMPJTRTYWATJP-UHFFFAOYSA-N,NKMPJTRTYWATJP,CC(=O)Nc1ccc2sc(NC(=O)CN3CCOCC3)nc2c1,geom_drugs,True,batch1,-6.076645374298096,0.2330084443092346,2.511251211166382,1.4064671993255615,2.399613380432129,1.0345805883407593,1.0,0.7416861057281494,0.6521739363670349,2.0,1.8116995096206665,0.0,0.0,4.019495487213135,0.7668994069099426,0.0,0.575458288192749,1.0,0.5841363072395325,9.0,12.0,5.0,2.0,0.2804761826992035,0.1287036389112472,-6.076645374298096
NKOBSUNOWDPVLX-UHFFFAOYSA-O,NKOBSUNOWDPVLX,CCOC(=O)C1CCC[NH+](CCC(=O)Nc2ccc(Br)cc2)C1,geom_drugs,True,batch1,-4.940953731536865,0.2848641276359558,4.280154228210449,2.9318978786468506,-0.3950366973876953,1.1382365226745603,1.0,1.0,0.52173912525177,0.0,2.2838895320892334,0.0,0.0767647549510002,2.689607620239258,0.6725139617919922,0.0819304436445236,1.0,0.0,0.0,9.0,24.0,3.0,3.0,0.0,0.1900042444467544,-4.940953731536865
NKZNHXDYXVFVJQ-UHFFFAOYSA-O,NKZNHXDYXVFVJQ,O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1[NH2+]CCO,geom_drugs,True,batch1,-5.426295757293701,0.2490040212869644,3.8652961254119873,3.651049852371216,0.5866938829421997,0.9699211716651917,0.9892282485961914,0.845880389213562,0.5652173757553101,1.0,1.876846075057984,0.0,0.0047529768198728,2.753376722335815,0.0,0.0099920164793729,0.7504043579101562,0.0,0.0,9.0,14.0,2.0,3.0,0.125533327460289,0.2343731671571731,-5.426295757293701
NLAZRZKKNKYTRJ-UHFFFAOYSA-N,NLAZRZKKNKYTRJ,Cc1ccc(C)c(NCC(=O)NNC(=S)Nc2ccccc2)c1,geom_drugs,True,batch1,-5.187007427215576,0.1963286399841308,5.0983500480651855,5.312900066375732,1.8180071115493768,1.085304617881775,0.8210479021072388,0.6460495591163635,0.3913043439388275,1.0,1.980598211288452,0.0,0.0,7.320944309234619,0.0,0.0,0.1188658997416496,0.0,0.0,3.0,12.0,1.0,1.0,0.0173000004142522,0.2119439542293548,-5.187007427215576
NLBFOTVMWLBIDC-UHFFFAOYSA-N,NLBFOTVMWLBIDC,Cc1cc(N2CCN(C3CCCCC3)CC2)n2nc(C)nc2n1,geom_drugs,True,batch1,-5.371255874633789,0.2655646800994873,3.12825083732605,4.415155410766602,2.335132360458374,1.0943082571029663,1.0,1.0,0.5652173757553101,0.0,2.3232219219207764,0.0,0.03263970464468,2.134083747863769,0.0,0.0867231637239456,1.0,0.0,0.0,11.0,30.0,2.0,2.0,0.0,0.1576833426952362,-5.371255874633789
NLCYHTWSELHLCX-WCWCZOKXSA-N,NLCYHTWSELHLCX,NCCCC[C@H]1CN=C(N)N1CCC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,-6.633150577545166,0.2520606517791748,2.8101253509521484,3.639994382858277,1.8147495985031128,1.1820214986801147,1.0,1.0,0.5652173757553101,0.0,2.3237617015838623,0.0,0.0043401350267231,6.409517288208008,0.1252640038728714,0.1140119284391403,1.0,0.0,0.0,12.0,32.0,1.0,1.0,0.0318333320319652,0.1159179881215095,-6.633150577545166
NLGPHBIYANUJIV-UHFFFAOYSA-N,NLGPHBIYANUJIV,C1CCC(n2nnnc2CN2CCN(C3CCCC3)CC2)CC1,geom_drugs,True,batch1,-5.238149642944336,0.2634404599666595,0.7070179581642151,2.2485482692718506,2.748750925064087,1.140100359916687,1.0,1.0,0.6521739363670349,0.0,2.289600849151612,0.0,0.0291876383125782,4.87668514251709,0.0,0.1178851425647735,1.0,0.0,0.0,6.0,23.0,6.0,1.0,0.0,0.145516037940979,-5.238149642944336
NLJKWSXRRUEOIQ-UHFFFAOYSA-N,NLJKWSXRRUEOIQ,O=S(=O)(c1ccc(NC(=S)NC2CCCC2)cc1)N1CCCC1,geom_drugs,True,batch1,-6.172937393188477,0.2404712438583374,3.3350329399108887,4.591638088226318,3.136938571929932,1.121806502342224,1.0,1.0,0.6086956262588501,1.0,1.9383474588394165,0.0,0.0,2.6016299724578857,0.955679714679718,0.0,0.6973624229431152,0.0,0.0,10.0,22.0,3.0,0.0,0.0143999997526407,0.4103028774261474,-6.172937393188477
NLNQBSOZEVFYLC-UHFFFAOYSA-N,NLNQBSOZEVFYLC,CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCOCC1,geom_drugs,True,batch1,-4.380235195159912,0.1933419704437255,5.3637871742248535,5.67446231842041,0.9117963910102844,1.0683010816574097,0.807250440120697,0.7198113203048706,0.3913043439388275,1.0,1.7586461305618286,0.0,0.0,5.36101770401001,0.3476371169090271,0.0,0.7322509288787842,0.0,0.0,1.0,13.0,1.0,1.0,0.0,0.1444820016622543,-4.380235195159912
NLNRYCUELFQZHV-UHFFFAOYSA-N,NLNRYCUELFQZHV,Cn1c(N)c(C(=O)COC(=O)c2ccc(Br)o2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-4.592154502868652,0.2520993947982788,2.8636536598205566,4.330922603607178,2.3818135261535645,0.986207902431488,1.0,0.8706077933311462,0.6086956262588501,1.0,1.9567655324935915,0.0,0.0107324542477726,4.904770851135254,0.1105229631066322,0.0443884916603565,0.2110833078622818,0.0,0.0,4.0,14.0,4.0,2.0,0.4928148090839386,0.1833888888359069,-4.592154502868652
NLVIMYLAQLMQRQ-UHFFFAOYSA-O,NLVIMYLAQLMQRQ,O=C(CN1CCCCC1)Nc1ccc([NH+]2CCCCCC2)cc1,geom_drugs,True,batch1,-6.3927178382873535,0.2214126586914062,2.6477298736572266,3.296318769454956,3.0638866424560547,1.1510250568389893,1.0,1.0,0.695652186870575,3.0,1.891334891319275,0.0,0.002617456484586,6.586705684661865,0.2010341137647628,0.0920925363898277,0.8572463989257812,0.0,0.0,7.0,27.0,3.0,3.0,0.0,0.2879565358161926,-6.3927178382873535
NLXXGARUUWIYJW-UHFFFAOYSA-N,NLXXGARUUWIYJW,COc1cc(C)c(NC(=O)C(=S)NCc2ccccc2)cc1C,geom_drugs,True,batch1,-6.057374000549316,0.2310232669115066,4.266777515411377,3.814246892929077,1.1742290258407593,1.0872257947921753,1.0,0.949233889579773,0.47826087474823,2.0,1.7935428619384766,0.0,0.0,5.616097450256348,0.2586376965045929,0.0,0.2661678493022918,0.0,0.0,9.0,20.0,2.0,3.0,0.0,0.1853580176830291,-6.057374000549316
NMFAHOKVZJFMHP-UHFFFAOYSA-N,NMFAHOKVZJFMHP,O=C1NC2(CCN(Cc3ccccc3)CC2)Oc2ccccc21,geom_drugs,True,batch1,-6.1195244789123535,0.2433934062719345,3.0998034477233887,3.823769807815552,1.808168768882752,1.0283011198043823,1.0,1.0,0.6521739363670349,1.0,2.013453245162964,0.0,0.0,4.972875595092773,0.5684419274330139,0.0,0.5040713548660278,0.0,0.0,4.0,26.0,3.0,1.0,0.0,0.0950385779142379,-6.1195244789123535
NMGPCQKEDGVZJB-UHFFFAOYSA-O,NMGPCQKEDGVZJB,CC(C)[NH+]1CCc2c(sc(NC(=O)c3ccco3)c2C(N)=O)C1,geom_drugs,True,batch1,-5.166209697723389,0.1902858018875122,5.003215789794922,5.548825740814209,1.6264084577560425,1.0569748878479004,0.7934191823005676,0.59416264295578,0.4347825944423675,1.0,1.8518314361572263,0.0,1.322744537901599e-06,9.776463508605955,0.0,0.1313108950853347,0.3868654668331146,0.0,0.0,4.0,10.0,3.0,3.0,0.2480833381414413,0.1818320453166961,-5.166209697723389
NMHZUZSAZSVLOQ-UHFFFAOYSA-N,NMHZUZSAZSVLOQ,Fc1ccccc1NC(=S)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.960295677185059,0.2802584767341614,2.2457094192504883,1.2440032958984375,2.494587659835815,1.0723154544830322,1.0,1.0,0.695652186870575,0.0,2.201947927474976,0.0,0.0641160234808921,4.845414161682129,0.4190786480903625,0.1261587738990783,0.4774844348430633,0.0,0.0,10.0,23.0,3.0,3.0,0.0,0.1813225448131561,-5.960295677185059
NMMLTDOHSCDZGL-UHFFFAOYSA-N,NMMLTDOHSCDZGL,COc1cc(N/C(N)=N/c2nc(C)cc(C)n2)c(OC)cc1Cl,geom_drugs,True,batch1,-4.132767200469971,0.2425336837768554,3.558877468109131,4.490525722503662,1.6941972970962524,1.0433834791183472,1.0,0.7716982960700989,0.6086956262588501,1.0,1.8456043004989624,0.0,0.0,2.197250366210937,0.0,0.0,0.8067335486412048,0.0,0.0,6.0,15.0,6.0,2.0,0.4950000047683716,0.1074949502944946,-4.132767200469971
NMPRKKRYIYTRDX-UHFFFAOYSA-N,NMPRKKRYIYTRDX,COc1cc2c3c(c1)c(N=NC(N)=S)c(O)n3C(C)(C)C=C2C,geom_drugs,True,batch1,-5.228458404541016,0.2084425687789917,4.670133590698242,4.826656341552734,0.9302027225494384,1.035870909690857,0.8620331287384033,0.39475217461586,0.47826087474823,1.0,1.876668095588684,0.0,0.0,4.7972941398620605,0.0,0.0,0.4226247668266296,1.0,0.3236214816570282,4.0,6.0,5.0,3.0,0.3490277826786041,0.1516521871089935,-5.228458404541016
NMUFNYZXCOYLJS-UHFFFAOYSA-N,NMUFNYZXCOYLJS,OC(C#CCN1CCOCC1)(c1ccccc1)C1CCCCC1,geom_drugs,True,batch1,-4.726054668426514,0.2201499938964843,4.413339138031006,5.551049709320068,2.300447702407837,1.1319856643676758,0.9191147685050964,0.8017104268074036,0.3913043439388275,1.0,1.8135900497436523,0.0,0.0,6.545708179473877,0.0,0.0,0.3015491068363189,0.0,0.0,6.0,18.0,2.0,1.0,0.0,0.1465258002281189,-4.726054668426514
NMUJONASFBFSLI-UHFFFAOYSA-N,NMUJONASFBFSLI,O=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCNCC1,geom_drugs,True,batch1,-7.161149978637695,0.2529575526714325,3.1955158710479736,3.876594305038452,1.5980809926986694,1.0612186193466189,1.0,1.0,0.6521739363670349,0.0,2.356417179107666,0.0,0.002638354897499,7.223938465118408,0.5189992785453796,0.1511352807283401,0.9578501582145692,0.0,0.0,9.0,28.0,2.0,3.0,0.0091666663065552,0.2324237525463104,-7.161149978637695
NNAUVTXNSCUSHF-UHFFFAOYSA-N,NNAUVTXNSCUSHF,CCCNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12,geom_drugs,True,batch1,-4.634159088134766,0.2412025332450866,3.330563545227051,4.132743835449219,2.075289011001587,1.079713225364685,1.0,0.7976417541503906,0.5652173757553101,1.0,2.0156450271606445,0.0,0.0,3.865297079086304,0.0,0.0,0.7337228655815125,1.0,0.4453043341636657,7.0,16.0,4.0,1.0,0.0806666687130928,0.1988137811422348,-4.634159088134766
NNGUSIWWZFGRLW-UHFFFAOYSA-N,NNGUSIWWZFGRLW,CCCN1CCN(C(=S)Nc2sc(CC)cc2C(=O)OC)CC1,geom_drugs,True,batch1,-4.403156280517578,0.2713039219379425,4.468465328216553,5.096259593963623,2.038376808166504,1.1661361455917358,1.0,0.9792460799217224,0.47826087474823,1.0,2.0604782104492188,0.0,0.0692056789994239,3.541891098022461,0.5350193381309509,0.0712578743696212,1.0,0.0,0.0,10.0,23.0,2.0,4.0,0.0,0.1268746256828308,-4.403156280517578
NNHZXWFFNKTLEZ-UHFFFAOYSA-O,NNHZXWFFNKTLEZ,CC(=O)c1cccc(S(=O)(=O)NCC(C)(C)[NH+]2CCOCC2)c1,geom_drugs,True,batch1,-4.499127388000488,0.2073947340250015,5.0494065284729,6.019593238830566,2.2284200191497803,1.119856595993042,0.8276069760322571,0.7716982960700989,0.3913043439388275,0.0,2.155203342437744,0.0,0.0,5.458383560180664,0.2938248217105865,0.0,0.6736413240432739,0.0,0.0,3.0,15.0,1.0,0.0,0.0469722226262092,0.1846266686916351,-4.499127388000488
NNJJJLNEZYAGCG-UHFFFAOYSA-N,NNJJJLNEZYAGCG,CCN(CC)C(=O)CSC1=C(C#N)C(c2cccs2)C=C(C)N1,geom_drugs,True,batch1,-5.468825340270996,0.2503648102283478,2.7660951614379883,3.737077474594116,1.9031455516815183,1.1327311992645264,1.0,1.0,0.6086956262588501,0.0,2.2718873023986816,0.0,0.0,1.918107390403748,0.2973929345607757,0.0,0.2796782255172729,0.0,0.0,10.0,22.0,3.0,1.0,0.0,0.2854557931423187,-5.468825340270996
NNOCSHHVOSQQFI-UHFFFAOYSA-N,NNOCSHHVOSQQFI,CCOc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch1,-5.30321216583252,0.2525480389595032,3.977031707763672,4.300582408905029,1.5569312572479248,1.0430967807769775,1.0,0.8973469734191895,0.52173912525177,0.0,2.166617155075073,0.0,0.0,10.348615646362305,0.1425175666809082,0.0,0.3818663656711578,0.0,0.0,5.0,18.0,3.0,3.0,0.0,0.2683401107788086,-5.30321216583252
NNOVHZRJNQMRRP-UHFFFAOYSA-N,NNOVHZRJNQMRRP,O=C(O)c1cc(NCc2ccccc2)ccc1N1CCOCC1,geom_drugs,True,batch1,-5.529463291168213,0.252697080373764,2.641306161880493,3.6080825328826895,2.776590347290039,1.0402007102966309,1.0,1.0,0.695652186870575,0.0,2.436410903930664,0.0,0.0,5.089370250701904,0.5163590312004089,0.0,1.0,0.0,0.0,7.0,22.0,5.0,5.0,0.0299999993294477,0.2613141536712646,-5.529463291168213
NNPNQLZPNNQNSI-UHFFFAOYSA-O,NNPNQLZPNNQNSI,COc1ccc(CN2CC[NH+](Cc3ccccc3F)CC2)cc1,geom_drugs,True,batch1,-5.569081783294678,0.2581738233566284,3.5643231868743896,4.44528341293335,2.8654944896698,1.0868817567825315,1.0,1.0,0.6086956262588501,0.0,2.3143458366394043,0.0,0.0158731173723936,5.623894214630127,0.1841017603874206,0.1379084438085556,0.4692281484603882,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.0942329838871955,-5.569081783294678
NNPNUGMJUGLSSQ-UHFFFAOYSA-N,NNPNUGMJUGLSSQ,CCN1CCN(C(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)CC1,geom_drugs,True,batch1,-4.336235523223877,0.2282764166593551,4.533184051513672,5.1087646484375,1.7073640823364258,1.1274265050888062,0.9110243320465088,0.8495286703109741,0.3913043439388275,0.0,2.206465005874634,0.0,0.0002377061900915,7.927159786224365,0.0,0.1268414109945297,1.0,0.0,0.0,2.0,18.0,1.0,0.0,0.0025833332911133,0.1572906821966171,-4.336235523223877
NNQDMHCMCLVAKP-UHFFFAOYSA-O,NNQDMHCMCLVAKP,CC1CC[NH+](CC(C)OC(=O)c2ccc3c(c2)OCCO3)CC1,geom_drugs,True,batch1,-4.2161407470703125,0.2863281667232513,4.470836162567139,4.708105087280273,1.715360164642334,1.0943082571029663,1.0,1.0,0.52173912525177,0.0,2.314023733139038,0.0,0.07878078520298,3.2469804286956787,0.6300482749938965,0.0788242667913436,1.0,0.0,0.0,6.0,24.0,2.0,2.0,0.0,0.1471322774887085,-4.2161407470703125
NNSJRDLTTHGPQR-UHFFFAOYSA-O,NNSJRDLTTHGPQR,O=C(NCc1ccco1)C1CC[NH+](Cc2ccc(F)cc2)CC1,geom_drugs,True,batch1,-5.337504386901856,0.3101440966129303,2.7339558601379395,1.7879879474639893,2.789656162261963,1.0562866926193235,1.0,1.0,0.6521739363670349,0.0,2.137474298477173,0.0,0.1293033957481384,3.066513776779175,0.8938242197036743,0.1298806816339492,1.0,1.0,0.8000047206878662,8.0,24.0,4.0,3.0,0.0,0.1271266937255859,-5.337504386901856
NNSNHOAHSGUQBG-UHFFFAOYSA-O,NNSNHOAHSGUQBG,O=C(C[NH+]1CCN(C(=O)c2cccs2)CC1)NC1CCCCC1,geom_drugs,True,batch1,-6.225917816162109,0.2801315784454345,3.710270166397095,3.893352746963501,1.73336923122406,1.1335340738296509,1.0,0.9232904314994812,0.5652173757553101,1.0,2.0156893730163574,0.0,0.0883858650922775,4.584619998931885,0.392874002456665,0.1427372097969055,1.0,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.0867616683244705,-6.225917816162109
NNTNLSWRYAEVFN-UHFFFAOYSA-N,NNTNLSWRYAEVFN,CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(C)C)n1,geom_drugs,True,batch1,-5.553330421447754,0.2407768815755844,2.6028196811676025,3.720712900161743,2.053356647491455,1.0997849702835083,1.0,0.9232904314994812,0.695652186870575,1.0,1.7107287645339966,0.0,0.0,3.863702297210693,0.278103619813919,0.0,0.8461365699768066,0.0,0.0,6.0,19.0,7.0,2.0,0.649055540561676,0.2167318910360336,-5.553330421447754
NNUSYJIKNKDJCU-UHFFFAOYSA-N,NNUSYJIKNKDJCU,O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NC1CC1,geom_drugs,True,batch1,-6.268836975097656,0.280218631029129,2.3285446166992188,3.4108736515045166,2.6539039611816406,1.028587818145752,1.0,1.0,0.695652186870575,0.0,2.315905809402466,0.0,0.0596526749432086,4.736604690551758,0.3837429881095886,0.1076437979936599,1.0,0.0,0.0,1.0,22.0,4.0,0.0,0.0338888876140117,0.1030438989400863,-6.268836975097656
NOHHIFIARCVQIO-UHFFFAOYSA-N,NOHHIFIARCVQIO,COC1=C(Nc2ccc(OC)cc2)C(=O)c2ccccc2C1=O,geom_drugs,True,batch1,-6.492205619812012,0.247676283121109,1.7093099355697632,2.862223148345948,2.863957643508911,0.983025074005127,1.0,1.0,0.782608687877655,1.0,2.0968329906463623,0.0,0.0,1.75458824634552,0.4432842433452606,0.0,0.5938999056816101,0.0,0.0,5.0,21.0,4.0,1.0,0.0617333315312862,0.573593258857727,-6.492205619812012
NOJNOYVWWJHQSV-UHFFFAOYSA-N,NOJNOYVWWJHQSV,NNC(=O)CN1C(=O)Nc2ccc(Cl)cc2C1c1ccccc1,geom_drugs,True,batch1,-5.684484004974365,0.210877314209938,4.433681011199951,4.567488670349121,1.2092043161392212,1.0060502290725708,0.8566001057624817,0.7076653242111206,0.4347825944423675,2.0,1.965003967285156,0.0,0.0257799252867698,4.637928009033203,0.5242605209350586,0.043228730559349,0.7768135666847229,2.0,1.349669098854065,5.0,12.0,2.0,2.0,0.1525555551052093,0.3021700978279114,-5.684484004974365
NOLPFRMXYUTKMG-UHFFFAOYSA-N,NOLPFRMXYUTKMG,CC(=O)NC1CCN(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1,geom_drugs,True,batch1,-5.2760186195373535,0.2426327019929886,1.709124207496643,2.397894859313965,3.3244214057922363,1.0414336919784546,1.0,0.9751774072647096,0.5652173757553101,1.0,2.031327486038208,0.0,0.0,6.7863359451293945,0.2618541419506073,0.0,0.6025596261024475,1.0,0.9459903240203856,9.0,21.0,4.0,2.0,0.3714999854564667,0.1399645507335662,-5.2760186195373535
NONLZWCQWDAHHY-AUWJEWJLSA-N,NONLZWCQWDAHHY,Cc1ccc(/C=C2\Oc3cc(OCC(=O)NN)ccc3C2=O)o1,geom_drugs,True,batch1,-5.647449970245361,0.2505785822868347,2.0937674045562744,3.055548667907715,2.949247360229492,0.9636989235877992,1.0,0.86733478307724,0.695652186870575,1.0,2.065724849700928,0.0,0.0,3.00979232788086,0.6391162276268005,0.0,0.6497541666030884,0.0,0.0,3.0,15.0,6.0,2.0,0.6255714297294617,0.1500875651836395,-5.647449970245361
NOSIYYJFMPDDSA-UHFFFAOYSA-O,NOSIYYJFMPDDSA,CC(=O)c1ccc2c(c1)N(CCC[NH+](C)C)c1ccccc1S2,geom_drugs,True,batch1,-4.786198616027832,0.2080050408840179,4.451367378234863,4.529393672943115,1.13945209980011,1.1081290245056152,0.8631591796875,0.7457547783851624,0.4347825944423675,1.0,1.8490402698516848,0.0,0.0034906703513115,6.611186981201172,0.0,0.1280332654714584,0.5501338243484497,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.2264987826347351,-4.786198616027832
NOWASIRLKQFITN-UHFFFAOYSA-N,NOWASIRLKQFITN,N#CCC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],geom_drugs,True,batch1,-3.853352308273315,0.1866215020418167,5.0942559242248535,4.76806116104126,2.3212239742279053,0.8707096576690674,0.6269504427909851,0.2731721699237823,0.3478260934352875,1.0,1.8722330331802368,0.0,0.0014227441279217,6.430577278137207,0.2711880207061767,0.0386633537709713,0.6291226744651794,0.0,0.0,2.0,5.0,5.0,0.0,0.7599999904632568,0.1086417660117149,-3.853352308273315
NOWUGUFGOPPHSG-UHFFFAOYSA-N,NOWUGUFGOPPHSG,CC(C)N1CCN(Cc2cc3c(cc2Cl)OCO3)CC1CCO,geom_drugs,True,batch1,-6.193065166473389,0.2703633904457092,3.0522613525390625,4.252202033996582,2.845550298690796,1.1247024536132812,1.0,1.0,0.5652173757553101,1.0,1.810304284095764,0.0,0.066495195031166,4.419235229492188,0.3803783059120178,0.0964247956871986,1.0,0.0,0.0,5.0,20.0,3.0,4.0,0.0,0.2346539050340652,-6.193065166473389
NPDAWMNNMAFEEV-UHFFFAOYSA-N,NPDAWMNNMAFEEV,CC(NC(=S)N1CCN(c2ccccc2)CC1)c1ccccc1,geom_drugs,True,batch1,-6.473743915557861,0.2505385875701904,3.080919027328491,3.8867733478546143,2.826122045516968,1.1160143613815308,1.0,1.0,0.6086956262588501,0.0,2.123619794845581,0.0,0.0,4.6670241355896,0.2891560792922973,0.0,0.5462292432785034,0.0,0.0,6.0,24.0,3.0,3.0,0.0,0.1913822740316391,-6.473743915557861
NPFIBMUVYRLFEJ-UHFFFAOYSA-N,NPFIBMUVYRLFEJ,O=C(NC1CC2CCC(C1)N2Cc1ccco1)c1ccccc1,geom_drugs,True,batch1,-5.489978313446045,0.3086798191070556,2.5447402000427246,2.684344530105591,1.529240608215332,1.05491042137146,1.0,1.0,0.6521739363670349,0.0,2.169283628463745,0.0,0.1259264796972274,3.1160874366760254,0.7220170497894287,0.1261483430862426,1.0,0.0,0.0,7.0,20.0,3.0,3.0,0.0,0.1367888897657394,-5.489978313446045
NPFSWCMLZXAFGK-UHFFFAOYSA-N,NPFSWCMLZXAFGK,O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1,geom_drugs,True,batch1,-4.96730375289917,0.3009170293807983,2.5931618213653564,1.0799143314361572,1.2339390516281128,1.054537653923035,1.0,1.0,0.695652186870575,1.0,2.0628156661987305,0.0,0.1308642327785492,2.7135517597198486,0.948762595653534,0.1388394683599472,1.0,1.0,0.9483270049095154,8.0,23.0,3.0,2.0,0.0,0.0888562276959419,-4.96730375289917
NPHBZAICMZCHGO-UHFFFAOYSA-N,NPHBZAICMZCHGO,COc1ccc(C)cc1NC(=S)NC12CN3CN(CN(C3)C1)C2,geom_drugs,True,batch1,-6.671108722686768,0.2515415847301483,1.460493803024292,2.746834278106689,2.9901089668273926,1.0743225812911987,1.0,1.0,0.739130437374115,0.0,2.169429063796997,0.0,0.0004299262654967,7.749696254730225,0.0396789647638797,0.1520089954137802,0.0297149401158094,0.0,0.0,8.0,22.0,5.0,3.0,0.0,0.3118343353271484,-6.671108722686768
NPHHLLMZTJHMIV-UHFFFAOYSA-O,NPHHLLMZTJHMIV,CCOc1cccc(C[NH2+]CCO)c1OCc1ccc(Cl)cc1,geom_drugs,True,batch1,-5.258380889892578,0.2451701611280441,3.817930698394776,4.584530830383301,1.819180369377136,1.115785002708435,0.9766618609428406,0.8333140015602112,0.47826087474823,2.0,1.7912458181381226,0.0,0.0454739518463611,5.341219902038574,0.3392965197563171,0.1430716067552566,1.0,0.0,0.0,6.0,15.0,2.0,3.0,0.0,0.1781498491764068,-5.258380889892578
NPKIKYIVXKPPPD-UHFFFAOYSA-N,NPKIKYIVXKPPPD,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)nc2)cc1,geom_drugs,True,batch1,-4.949221134185791,0.2423615753650665,1.946302056312561,3.116366386413574,2.7621357440948486,1.0469390153884888,1.0,0.9232904314994812,0.6521739363670349,1.0,1.8828691244125368,0.0,0.0,5.03312349319458,0.3404067754745483,0.0,0.2718914747238159,0.0,0.0,10.0,18.0,5.0,2.0,0.1601388901472091,0.1463992893695831,-4.949221134185791
NPOJDFMHUCGQDV-UHFFFAOYSA-N,NPOJDFMHUCGQDV,c1ccc(C2CCCN(Cc3nc(CC4CC4)no3)CC2)cc1,geom_drugs,True,batch1,-5.231006622314453,0.3084072470664978,3.911475658416748,2.3496973514556885,1.0303330421447754,1.1037706136703491,1.0,1.0,0.5652173757553101,0.0,2.282960891723633,0.0,0.1282142847776413,3.066102266311645,0.8567402958869934,0.1287902593612671,1.0,1.0,0.677882969379425,13.0,25.0,1.0,2.0,0.0,0.1982682347297668,-5.231006622314453
NPQRFXZHGAUDBW-UMJHXOGRSA-O,NPQRFXZHGAUDBW,NC(CO)c1cn([C@@H](CCC(=O)O)C(=O)N2CC[NH2+]CC2)nn1,geom_drugs,True,batch1,-6.004278659820557,0.2715917229652405,2.5246822834014893,2.159497261047364,2.409950256347656,1.0618780851364136,1.0,0.7976417541503906,0.6521739363670349,1.0,1.75502610206604,0.0,0.0663227140903472,2.41373872756958,0.0,0.154815062880516,0.8573983311653137,0.0,0.0,7.0,16.0,7.0,4.0,1.0,0.2131408751010894,-6.004278659820557
NPRHVSBSZMAEIN-NRFANRHFSA-N,NPRHVSBSZMAEIN,CC[N+](CC)(CC)CC[C@](O)(c1ccccc1)C1CCCCC1,geom_drugs,True,batch1,-5.091602325439453,0.2400177270174026,3.83305549621582,4.6478142738342285,1.856029272079468,1.2480000257492063,1.0,1.0,0.47826087474823,1.0,1.7208456993103027,0.0,0.0,5.9882636070251465,0.0,0.0,0.2076077759265899,0.0,0.0,13.0,32.0,1.0,1.0,0.0,0.1882976293563842,-5.091602325439453
NPRHVSBSZMAEIN-UHFFFAOYSA-N,NPRHVSBSZMAEIN,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,geom_drugs,True,batch1,-4.783931732177734,0.2500181198120117,4.217079639434815,3.54174542427063,2.233506679534912,1.2472257614135742,1.0,1.0,0.52173912525177,0.0,2.148430585861206,0.0,0.0,2.530694484710694,0.8956285119056702,0.0,0.3304232060909271,1.0,0.9310417175292968,11.0,25.0,1.0,1.0,0.0,0.1988393068313598,-4.783931732177734
NPWPPJGIVMQPKQ-UHFFFAOYSA-N,NPWPPJGIVMQPKQ,O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NC1CC1,geom_drugs,True,batch1,-5.913560390472412,0.2806817293167114,1.710869073867798,2.140542507171631,3.166080951690674,1.0963153839111328,1.0,1.0,0.6521739363670349,1.0,1.983039140701294,0.0,0.0885396227240562,3.5792102813720703,0.4174227118492126,0.0917805358767509,0.5383177995681763,0.0,0.0,8.0,23.0,4.0,2.0,0.1080000028014183,0.1061545461416244,-5.913560390472412
NQAUEVLNMFXMSV-UHFFFAOYSA-N,NQAUEVLNMFXMSV,O=C(Nc1cc([N+](=O)[O-])ccc1N1CCCC1)c1ccccc1,geom_drugs,True,batch1,-4.719712257385254,0.1789436489343643,4.961727619171143,4.468825817108154,0.0406933948397636,1.0019785165786743,0.6937139630317688,0.520400881767273,0.3913043439388275,0.0,2.220550060272217,0.0,0.0,3.384121417999268,0.0,0.0,0.8749629855155945,0.0,0.0,5.0,9.0,3.0,2.0,0.1289999932050705,0.134786456823349,-4.719712257385254
NQCHMHDBNXMFRY-UHFFFAOYSA-N,NQCHMHDBNXMFRY,CCN(CC)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3,geom_drugs,True,batch1,-3.2185826301574707,0.2492253333330154,5.268147468566895,6.222433090209961,2.357919692993164,1.0874265432357788,0.9710017442703248,0.8276538848876953,0.3913043439388275,0.0,2.256725549697876,0.0,0.0121245859190821,5.405510425567627,0.0,0.0818142741918563,0.4399707615375519,0.0,0.0,4.0,19.0,2.0,3.0,0.0,0.2878391146659851,-3.2185826301574707
NQCIWVZXQAWJKZ-NTEUORMPSA-N,NQCIWVZXQAWJKZ,Cc1cc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)nc(C)n1,geom_drugs,True,batch1,-6.264413356781006,0.2636577785015106,1.1640962362289429,2.6165690422058105,3.1662847995758057,1.0308817625045776,1.0,0.9670400023460388,0.695652186870575,1.0,2.0544774532318115,0.0,0.0453944876790046,4.155436038970947,0.2198947072029113,0.1140631660819053,0.5372062921524048,0.0,0.0,5.0,17.0,4.0,0.0,0.3971111178398132,0.4200285971164703,-6.264413356781006
NQGVYSHFDREDMS-UHFFFAOYSA-N,NQGVYSHFDREDMS,Cc1ccccc1SC1CCN(Cc2nc(C3CC3)no2)CC1,geom_drugs,True,batch1,-6.1691718101501465,0.2598020732402801,3.1560492515563965,4.3725457191467285,2.979323625564575,1.1132616996765137,1.0,1.0,0.6086956262588501,0.0,2.3194568157196045,0.0,0.0205077212303876,5.379614353179932,0.0,0.1345086395740509,0.693230152130127,0.0,0.0,6.0,27.0,1.0,0.0,0.0,0.2093838900327682,-6.1691718101501465
NQJZLOZCLIFKTJ-UHFFFAOYSA-N,NQJZLOZCLIFKTJ,O=C(CN1CCCC1)Nc1ccc(OCc2ccccc2)cc1,geom_drugs,True,batch1,-5.679401397705078,0.2355752140283584,1.2739577293395996,1.9831613302230835,3.1297430992126465,1.0678422451019287,1.0,1.0,0.6521739363670349,2.0,1.959603190422058,0.0,0.0089581757783889,6.009722709655762,0.0,0.1289402842521667,0.3886888325214386,0.0,0.0,6.0,21.0,3.0,1.0,0.0,0.2558432817459106,-5.679401397705078
NQLGNUDZYAUBPL-UHFFFAOYSA-N,NQLGNUDZYAUBPL,CC1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1,geom_drugs,True,batch1,-3.670870065689087,0.2082178294658661,5.335079193115234,4.61260461807251,1.4172132015228271,1.0477992296218872,0.8235852122306824,0.8235852122306824,0.3478260934352875,0.0,2.23995041847229,0.0,0.0,6.295928001403809,0.3910392522811889,0.0,0.3973442912101745,0.0,0.0,1.0,17.0,0.0,0.0,0.0,1.0,-3.670870065689087
NQPYSXCMGOGCRB-UHFFFAOYSA-N,NQPYSXCMGOGCRB,Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)Cc1ccccc1,geom_drugs,True,batch1,-5.448289394378662,0.2537354528903961,1.6913657188415527,2.098310947418213,3.2483396530151367,1.0232257843017578,1.0,1.0,0.695652186870575,0.0,2.183997631072998,0.0,0.0,5.686527729034424,0.4245955049991607,0.0,0.2052350491285324,1.0,0.7094113826751709,4.0,19.0,3.0,2.0,0.2022500038146972,0.1552836298942566,-5.448289394378662
NRHBHYGVLUFVEL-UHFFFAOYSA-N,NRHBHYGVLUFVEL,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(C)s1,geom_drugs,True,batch1,-4.167484760284424,0.2618643045425415,4.21547794342041,4.35951042175293,0.9670265316963196,1.051641583442688,1.0,0.7935730814933777,0.5652173757553101,1.0,2.066429615020752,0.0,0.0438097529113292,3.2370829582214355,0.4583795070648193,0.0438248179852962,0.533012330532074,0.0,0.0,6.0,14.0,4.0,3.0,0.2482666671276092,0.2141511142253875,-4.167484760284424
NRHPVURZBQQKGA-UHFFFAOYSA-N,NRHPVURZBQQKGA,CSc1ccccc1C(=O)C1CCCN(Cc2ccccn2)C1,geom_drugs,True,batch1,-4.952578067779541,0.2947432398796081,4.203726291656494,3.908161640167236,0.3569730818271637,1.1074981689453125,1.0,0.949233889579773,0.47826087474823,0.0,2.2972984313964844,0.0,0.0979767367243766,3.865894079208374,0.5070672631263733,0.1094626933336258,1.0,0.0,0.0,5.0,20.0,2.0,1.0,0.0,0.1956998407840728,-4.952578067779541
NRKMMFZDIURZCA-UHFFFAOYSA-O,NRKMMFZDIURZCA,Cc1ccc(OCC(O)C[NH+]2CC3(C)CC2CC(C)(C)C3)cc1,geom_drugs,True,batch1,-5.939029216766357,0.2651147842407226,3.714643478393554,3.9327077865600586,1.0836244821548462,1.1786093711853027,1.0,1.0,0.52173912525177,1.0,1.866965889930725,0.0,0.0555495396256446,4.342120170593262,0.5181397199630737,0.0769676268100738,1.0,0.0,0.0,5.0,23.0,2.0,2.0,0.0,0.2456229627132415,-5.939029216766357
NRNWHIYQAKZDIM-HMMYKYKNSA-N,NRNWHIYQAKZDIM,CSc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,-5.707442283630371,0.2543908655643463,2.8843672275543213,3.5682737827301025,1.5055667161941528,1.1214337348937988,1.0,1.0,0.6521739363670349,0.0,2.280614137649536,0.0,0.0087011959403753,6.087709426879883,0.298051118850708,0.1399554312229156,0.1894897669553756,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.2103659063577652,-5.707442283630371
NRRHFCIUBUJLNZ-UHFFFAOYSA-O,NRRHFCIUBUJLNZ,CCCOc1cccc(C[NH+]2CCCCC2c2cccnc2)c1,geom_drugs,True,batch1,-5.2295451164245605,0.2942836582660675,2.581587791442871,3.699249029159546,2.693216562271118,1.1291756629943848,1.0,1.0,0.6086956262588501,0.0,2.3040218353271484,0.0,0.0975265204906463,3.99797248840332,0.4761641919612884,0.1143557652831077,1.0,0.0,0.0,5.0,26.0,2.0,1.0,0.0,0.1468654125928878,-5.2295451164245605
NRUIGOGBFOVETN-UHFFFAOYSA-N,NRUIGOGBFOVETN,CC(NC(=O)c1ccccc1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch1,-4.48858642578125,0.2407724410295486,4.229246139526367,4.508208274841309,1.4062895774841309,1.1000430583953855,1.0,0.8754721879959106,0.47826087474823,1.0,2.085532665252685,0.0,0.0,6.314689159393311,0.1211665347218513,0.0,0.3439337015151977,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.4254409968852997,-4.48858642578125
NSCADANKAMIKHC-UHFFFAOYSA-N,NSCADANKAMIKHC,CCCCCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C,geom_drugs,True,batch1,-4.249115467071533,0.2421897947788238,4.615143299102783,5.461716175079346,1.957214593887329,1.0830107927322388,1.0,0.927359104156494,0.47826087474823,1.0,1.848941802978516,0.0,0.0023759314790368,6.615320205688477,0.3345197737216949,0.0438814833760261,0.2531352639198303,0.0,0.0,7.0,20.0,3.0,0.0,0.1137142851948738,0.1549281030893325,-4.249115467071533
NSCYRQTWDJXZNG-UHFFFAOYSA-N,NSCYRQTWDJXZNG,COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2C1c1cccnc1,geom_drugs,True,batch1,-4.4390950202941895,0.26914182305336,3.913910627365112,4.255686283111572,1.437954068183899,0.968659520149231,1.0,0.8195165395736694,0.52173912525177,0.0,2.153204917907715,0.0,0.0208527147769927,5.046707630157471,0.6154597401618958,0.0489141270518302,0.7968002557754517,0.0,0.0,5.0,15.0,3.0,4.0,0.3378571569919586,0.3301164805889129,-4.4390950202941895
NSEOSOQAXYQHOQ-UHFFFAOYSA-N,NSEOSOQAXYQHOQ,COc1ccc(C(=O)O)cc1N1C(=O)Nc2ccccc2N1O,geom_drugs,True,batch1,-6.03767728805542,0.2560383081436157,4.028520107269287,3.989736557006836,0.7742462754249573,0.9399569630622864,0.9861504435539246,0.6938678622245789,0.52173912525177,2.0,1.961555242538452,0.0,0.0314813293516635,4.363714218139648,0.3444698750972748,0.0441658683121204,0.8298932313919067,0.0,0.0,6.0,12.0,4.0,3.0,0.3528333306312561,0.2111161947250366,-6.03767728805542
NSGCNHFVDLDJNM-UHFFFAOYSA-N,NSGCNHFVDLDJNM,Cc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(C)c1,geom_drugs,True,batch1,-6.130331039428711,0.2441380023956298,2.50288724899292,3.6367342472076416,1.9801017045974727,1.10775625705719,1.0,1.0,0.695652186870575,1.0,2.086633443832397,0.0,0.0077513316646218,5.7586188316345215,0.0,0.0796502083539962,0.3007020652294159,0.0,0.0,2.0,24.0,3.0,1.0,0.0,0.1780913770198822,-6.130331039428711
NSJDSEPDEOZKSZ-UHFFFAOYSA-N,NSJDSEPDEOZKSZ,COc1ccccc1NC(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.595947742462158,0.2475669085979461,2.985904693603516,4.2158203125,2.719320774078369,1.0335197448730469,1.0,1.0,0.6086956262588501,1.0,2.006833553314209,0.0,0.0099916951730847,4.964320182800293,0.2110954821109771,0.0435150861740112,0.2148446291685104,0.0,0.0,6.0,22.0,4.0,2.0,0.0,0.0949555486440658,-5.595947742462158
NSKNVWQOQRRIFW-UHFFFAOYSA-N,NSKNVWQOQRRIFW,CCOC(=O)C1CCCCC12C(C#N)=C(N)Oc1n[nH]c(C)c12,geom_drugs,True,batch1,-3.7310903072357178,0.2077263295650482,5.000186443328857,5.696386814117432,1.6172070503234863,1.0327742099761963,0.8234313130378723,0.6501182317733765,0.3913043439388275,1.0,1.8139808177948,0.0,0.0194521322846412,4.0380859375,0.299313485622406,0.0463722273707389,0.2253291457891464,0.0,0.0,4.0,14.0,3.0,2.0,0.3858571350574493,0.2367656975984573,-3.7310903072357178
NSRKKCRQRUUMAK-UHFFFAOYSA-N,NSRKKCRQRUUMAK,CNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12,geom_drugs,True,batch1,-5.7167582511901855,0.2617126405239105,2.5744988918304443,3.75686287879944,2.1554386615753174,1.0499211549758911,1.0,1.0,0.739130437374115,1.0,1.8723869323730469,0.0,0.0433051995933055,3.866942405700684,0.3676768243312835,0.0483988374471664,0.7470273375511169,0.0,0.0,12.0,24.0,5.0,2.0,0.1889999955892563,0.1612980961799621,-5.7167582511901855
NSVUTDRGIZQVRW-UHFFFAOYSA-N,NSVUTDRGIZQVRW,COCc1[nH]nc2c1C(c1ccccc1OC)C(C#N)=C(N)O2,geom_drugs,True,batch1,-3.178335189819336,0.1433022171258926,5.447425842285156,5.199593544006348,0.0906437635421752,0.99079567193985,0.5463443398475647,0.5463443398475647,0.260869562625885,0.0,2.354379653930664,0.0,0.0,5.953209400177002,0.551923394203186,0.0,0.8268430829048157,0.0,0.0,3.0,10.0,0.0,2.0,0.0,0.3909147083759308,-3.178335189819336
NSXJBTFGLJLMOV-FYWRMAATSA-N,NSXJBTFGLJLMOV,O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(/Sc1ccccc1)N1CCCCC1,geom_drugs,True,batch1,-4.430245876312256,0.2450541853904724,2.1469948291778564,3.679477691650391,2.514474630355835,1.1232974529266355,1.0,1.0,0.739130437374115,1.0,2.022427797317505,0.0,0.0102199809625744,5.147667407989502,0.1248597800731659,0.0527647919952869,0.5534615516662598,0.0,0.0,12.0,28.0,3.0,1.0,0.0,0.4614045917987823,-4.430245876312256
NSYKJANZYWVKGS-UHFFFAOYSA-N,NSYKJANZYWVKGS,O=C(O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1,geom_drugs,True,batch1,-6.239887237548828,0.2521641850471496,1.846305251121521,1.7521915435791016,2.98423171043396,0.95495343208313,1.0,1.0,0.739130437374115,1.0,1.9941864013671875,0.0,0.0,2.9632608890533447,0.0,0.0,0.2761953473091125,1.0,0.4128688275814056,5.0,19.0,3.0,1.0,0.2346999943256378,0.2355245798826217,-6.239887237548828
NSZHTSDMOBELSE-UHFFFAOYSA-N,NSZHTSDMOBELSE,Cn1c(N)c(C(=O)CSc2nc(N)cc(N)n2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.390238761901856,0.2369159013032913,2.073922872543335,3.4592432975769043,2.670611619949341,0.9971612691879272,1.0,0.7676295638084412,0.739130437374115,2.0,1.8472822904586792,0.0,0.002018132712692,6.699896812438965,0.147255003452301,0.0431418009102344,0.6260641813278198,1.0,0.6866526007652283,8.0,13.0,7.0,3.0,1.0,0.3385051786899566,-5.390238761901856
NSZTXMYCULUSRI-UHFFFAOYSA-N,NSZTXMYCULUSRI,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1,geom_drugs,True,batch1,-5.648185729980469,0.2405028790235519,4.231006145477295,4.245260238647461,1.0619131326675415,1.1189963817596436,1.0,0.8495286703109741,0.4347825944423675,1.0,1.940613865852356,0.0,0.0,5.202611446380615,0.3582950532436371,0.0,0.8462141752243042,0.0,0.0,8.0,18.0,1.0,2.0,0.0088666668161749,0.1943758875131607,-5.648185729980469
NTCKPXJSQGUTTN-UHFFFAOYSA-N,NTCKPXJSQGUTTN,S=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.720865249633789,0.2773167192935943,4.298201560974121,3.264597177505493,-0.0502595677971839,1.1107096672058103,1.0,1.0,0.5652173757553101,0.0,2.145219564437866,0.0,0.0593529678881168,2.704052686691284,0.1809865087270736,0.1262343674898147,0.5277996063232422,0.0,0.0,7.0,24.0,2.0,3.0,0.0,0.2072926461696624,-5.720865249633789
NTMKPXPLFKPDJA-UHFFFAOYSA-N,NTMKPXPLFKPDJA,O=C(NC(=S)NCC1COc2ccccc2O1)c1ccccc1,geom_drugs,True,batch1,-5.869256496429443,0.2340680658817291,3.3738322257995605,2.3205063343048096,0.6955611109733582,1.0186666250228882,1.0,0.9711086750030518,0.6086956262588501,2.0,2.0854310989379883,0.0,0.0,5.023662567138672,0.6846964359283447,0.0,0.7404816150665283,1.0,0.2452200651168823,9.0,19.0,3.0,3.0,0.0,0.1973809450864792,-5.869256496429443
NTNJUHIEJDPCSF-UHFFFAOYSA-O,NTNJUHIEJDPCSF,CCOC(=O)N1CC[NH+](CCC(=O)Nc2cccc(C)c2)CC1,geom_drugs,True,batch1,-4.7176618576049805,0.2503902018070221,4.299883365631104,4.129416465759277,1.3165814876556396,1.111569881439209,1.0,0.8535974025726318,0.47826087474823,1.0,2.0504038333892822,0.0,0.0217646192759275,2.890690803527832,0.0,0.0445829257369041,0.2550755739212036,0.0,0.0,4.0,20.0,4.0,3.0,0.0342222228646278,0.3241681158542633,-4.7176618576049805
NTUKXTUSQNTPFZ-UHFFFAOYSA-N,NTUKXTUSQNTPFZ,CC1C(=O)C(C)C(c2ccccc2F)NC1c1ccccc1F,geom_drugs,True,batch1,-6.075874328613281,0.2964758276939392,4.003908157348633,4.150463581085205,0.8323474526405334,1.030193567276001,1.0,1.0,0.52173912525177,1.0,1.9392049312591555,0.0,0.1182283237576484,3.477084159851074,0.5921758413314819,0.1205195039510726,1.0,0.0,0.0,5.0,21.0,1.0,1.0,0.0,0.1380235999822616,-6.075874328613281
NTXBVPOEEVMDNG-UHFFFAOYSA-N,NTXBVPOEEVMDNG,COc1cccc(NC(=S)N(CCN(C)C)Cc2cccs2)c1,geom_drugs,True,batch1,-4.719104290008545,0.2407870292663574,3.857287645339966,3.833865404129028,0.7414905428886414,1.1556988954544067,1.0,0.8714034557342529,0.52173912525177,1.0,1.7573800086975098,0.0,0.0012838199036195,7.175257682800293,0.0,0.1334404200315475,0.3997699022293091,0.0,0.0,6.0,17.0,2.0,3.0,0.0,0.1565176993608474,-4.719104290008545
NUHLAYHIDANNAI-DJKKODMXSA-N,NUHLAYHIDANNAI,O=C(O)c1cccc(N/N=C/c2ccc(OC(F)(F)F)cc2)c1,geom_drugs,True,batch1,-4.585666179656982,0.2583187222480774,1.2606278657913208,2.283186197280884,3.1985764503479004,0.934107542037964,1.0,0.8195165395736694,0.52173912525177,1.0,2.0036461353302,0.0,0.0035120900720357,4.850351333618164,0.5374743938446045,0.0069387829862535,0.500137448310852,0.0,0.0,2.0,15.0,3.0,1.0,0.1092000007629394,0.1272205263376236,-4.585666179656982
NUHSFPCVQZCFES-UHFFFAOYSA-N,NUHSFPCVQZCFES,CC(C)n1cc(CN2CCN(C)C(CCO)C2)c2ccccc21,geom_drugs,True,batch1,-5.102823257446289,0.2485169172286987,2.655200242996216,4.081973075866699,2.522526502609253,1.1494766473770142,1.0,1.0,0.6521739363670349,1.0,2.00846791267395,0.0,0.0183845553547143,0.6582081913948059,0.9265630841255188,0.0924517959356308,1.0,1.0,0.9999083876609802,9.0,30.0,3.0,2.0,0.0,0.0910858958959579,-5.102823257446289
NUUPQAAQNGYKET-UHFFFAOYSA-N,NUUPQAAQNGYKET,CN1CCN(CC(=O)N(C)c2nc(-c3ccccc3)cs2)CC1,geom_drugs,True,batch1,-5.748982906341553,0.2655782699584961,0.458092451095581,2.022584915161133,3.171868324279785,1.095197081565857,1.0,0.949233889579773,0.6086956262588501,0.0,2.125462532043457,0.0,0.0327076204121112,4.933698654174805,0.1854774504899978,0.1386819034814834,0.7363126873970032,0.0,0.0,9.0,20.0,4.0,1.0,0.0,0.1279023140668869,-5.748982906341553
NUUUPPWZYJRJGI-UHFFFAOYSA-O,NUUUPPWZYJRJGI,CC[NH+](CC)CC#CCOC(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-4.101748943328857,0.2935594618320465,2.861659049987793,3.570912599563598,1.7237359285354614,1.1458351612091064,1.0,1.0,0.5652173757553101,0.0,2.2699639797210693,0.0,0.0962066352367401,2.20127534866333,0.7393348813056946,0.1234530732035636,0.4263562262058258,0.0,0.0,9.0,26.0,2.0,2.0,0.0,0.1408370435237884,-4.101748943328857
NUYURMBOCIDFQI-UHFFFAOYSA-N,NUYURMBOCIDFQI,CC(C)CCC1(CCNC(C)c2cccs2)CCOC(C)(C)C1,geom_drugs,True,batch1,-5.029560089111328,0.236553207039833,3.677154064178467,4.0807204246521,1.6334331035614014,1.2657490968704224,1.0,1.0,0.5652173757553101,2.0,1.7361435890197754,0.0,0.0145392306149005,5.673099040985107,0.0,0.1341625899076461,0.3905247151851654,0.0,0.0,10.0,30.0,1.0,2.0,0.0,0.2073627859354019,-5.029560089111328
NVAWHTUQPDSZEV-XDHOZWIPSA-N,NVAWHTUQPDSZEV,COc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1OC,geom_drugs,True,batch1,-5.060267925262451,0.2413678169250488,1.0452396869659424,1.354623794555664,2.9990394115448,1.073634386062622,1.0,0.9929835200309752,0.6521739363670349,1.0,2.092861652374268,0.0,0.0,2.719722986221313,0.2202385514974594,0.0,0.2143578976392746,0.0,0.0,4.0,18.0,3.0,2.0,0.0,0.172659158706665,-5.060267925262451
NVLUXRNLRYXGIB-UHFFFAOYSA-N,NVLUXRNLRYXGIB,O=C(CCn1cnnn1)N1CCCC(Nc2ccc(F)cc2)C1,geom_drugs,True,batch1,-5.640746116638184,0.2439502030611038,2.790064573287964,3.757911205291748,3.0521905422210693,1.020243763923645,1.0,1.0,0.6521739363670349,1.0,1.8764277696609497,0.0,0.0,2.838479518890381,0.0,0.0,0.6168195605278015,0.0,0.0,4.0,22.0,6.0,1.0,0.2277142852544784,0.2015399485826492,-5.640746116638184
NVSSWJXYQKJTMY-UHFFFAOYSA-N,NVSSWJXYQKJTMY,CCOc1ccc2nc(NCCNC(=O)C(C)C)c(C)cc2c1,geom_drugs,True,batch1,-5.290174007415772,0.2406102567911148,2.974332809448242,3.899643898010254,3.342094898223877,1.1105376482009888,1.0,1.0,0.6086956262588501,1.0,1.7537609338760376,0.0,0.0,8.60968017578125,0.0,0.0,0.536013662815094,0.0,0.0,4.0,21.0,2.0,1.0,0.0216666664928197,0.1045688614249229,-5.290174007415772
NVSXZOFPKTXGBN-UHFFFAOYSA-N,NVSXZOFPKTXGBN,COc1ccc(C)cc1NC(=O)CNc1ccc(C(C)=O)cc1,geom_drugs,True,batch1,-5.350554466247559,0.2419816106557846,2.922490119934082,4.025200366973877,2.973257303237915,1.0556845664978027,1.0,0.9711086750030518,0.5652173757553101,1.0,1.8449833393096924,0.0,0.0,5.1377668380737305,0.2054494470357895,0.0,0.7510615587234497,0.0,0.0,3.0,19.0,3.0,2.0,0.0742999985814094,0.1270138174295425,-5.350554466247559
NVVZMJKLSIWBPQ-UHFFFAOYSA-N,NVVZMJKLSIWBPQ,c1ccc2c(c1)OCC(CNCC1COc3ccccc3O1)O2,geom_drugs,True,batch1,-6.289149284362793,0.2871626019477844,3.099780797958374,4.059108257293701,1.929650068283081,1.0122723579406738,1.0,0.9970521926879884,0.6086956262588501,1.0,2.0741400718688965,0.0,0.0946326926350593,4.321528434753418,0.4532103240489959,0.1296008676290512,0.9136300683021544,0.0,0.0,5.0,20.0,4.0,4.0,0.0,0.1507858783006668,-6.289149284362793
NVYSGFFAUQBRPN-UHFFFAOYSA-N,NVYSGFFAUQBRPN,CCOc1ccccc1CN1CCN(CC2CC2)CC1CCO,geom_drugs,True,batch1,-4.403073310852051,0.2673637270927429,3.955372095108032,3.0177135467529297,1.8239901065826416,1.1682580709457395,1.0,1.0,0.47826087474823,1.0,1.902419924736023,0.0,0.0604683943092823,3.1318376064300537,0.0,0.1210773438215255,0.1734216809272766,0.0,0.0,11.0,23.0,2.0,3.0,0.0,0.1158881038427352,-4.403073310852051
NWDZXMJEIBTWEL-UHFFFAOYSA-N,NWDZXMJEIBTWEL,CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1cc(C)cc(C)c1,geom_drugs,True,batch1,-4.625458717346191,0.2418315708637237,4.464671611785889,5.176454067230225,1.317412257194519,1.0595555305480957,1.0,0.8973469734191895,0.4347825944423675,1.0,1.859141945838928,0.0,0.0,7.331472396850586,0.1139988824725151,0.0,0.4887036681175232,0.0,0.0,11.0,17.0,1.0,1.0,0.0535277761518955,0.1704842746257782,-4.625458717346191
NWGDPOFKYBSRFM-UHFFFAOYSA-N,NWGDPOFKYBSRFM,CN(C)c1ccc(C(=S)N2CCN(c3ccccc3)CC2)cc1,geom_drugs,True,batch1,-6.123640537261963,0.2505532801151275,2.950965404510498,3.5220134258270264,2.001898765563965,1.114838719367981,1.0,1.0,0.695652186870575,0.0,2.442294120788574,0.0,0.0,4.738231658935547,0.2939189374446869,0.0,0.8070416450500488,0.0,0.0,5.0,26.0,2.0,1.0,0.0,0.1921751350164413,-6.123640537261963
NWGIJBRDVFIBHQ-UHFFFAOYSA-N,NWGIJBRDVFIBHQ,N#Cc1c(N2CCNCC2)nc(-c2ccco2)c2c1CCCC2,geom_drugs,True,batch1,-6.016705513000488,0.2867385447025299,3.311784029006958,4.373629570007324,2.308557510375977,1.0317705869674685,1.0,1.0,0.6521739363670349,0.0,2.1915476322174072,0.0,0.0745841637253761,1.5007673501968384,0.8818551898002625,0.1535115838050842,0.1962288469076156,1.0,0.4743488430976867,7.0,20.0,4.0,3.0,0.0678666681051254,0.1481636762619018,-6.016705513000488
NWGUZIIUTPEQKI-UHFFFAOYSA-N,NWGUZIIUTPEQKI,CCCc1cc(C(=O)N2CCN(c3ccccc3C)CC2)cs1,geom_drugs,True,batch1,-4.948431968688965,0.2885108292102813,3.437239646911621,4.34181022644043,3.2183496952056885,1.1242437362670898,1.0,1.0,0.5652173757553101,0.0,2.4101428985595703,0.0,0.0845900923013687,2.3588526248931885,0.7673667669296265,0.1009574681520462,1.0,0.0,0.0,7.0,26.0,2.0,0.0,0.0,0.1433110535144806,-4.948431968688965
NWNFOKUQNLSYDM-UHFFFAOYSA-N,NWNFOKUQNLSYDM,O=C(NCc1ccc(F)cc1)C1CCN(c2cnccn2)CC1,geom_drugs,True,batch1,-5.76881217956543,0.2536006271839142,1.0850753784179688,0.745444655418396,2.7099857330322266,1.0251755714416504,1.0,1.0,0.6086956262588501,0.0,2.123119831085205,0.0,0.0,1.977692484855652,0.4473048150539398,0.0,0.5236219763755798,0.0,0.0,5.0,21.0,4.0,1.0,0.0,0.1383677572011947,-5.76881217956543
NWNIWZVRAFECSZ-UHFFFAOYSA-N,NWNIWZVRAFECSZ,O=C(NNC(=S)NCc1ccccc1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,-5.809610843658447,0.2447888404130935,3.4358606338500977,4.895309925079346,2.5285844802856445,1.0098063945770264,1.0,0.8454599976539612,0.6086956262588501,1.0,1.878200650215149,0.0,0.0,9.079647064208984,0.0,0.0,0.4683568179607391,0.0,0.0,5.0,16.0,4.0,1.0,0.345714271068573,0.2618513703346252,-5.809610843658447
NWOSXTVZHMVRSD-UHFFFAOYSA-N,NWOSXTVZHMVRSD,CCOC(=O)c1c(C)[nH]c(C(=O)NCCN2CCOCC2)c1C,geom_drugs,True,batch1,-5.463137626647949,0.2391894608736038,3.6435937881469727,3.1863152980804443,2.950371503829956,1.1018494367599487,1.0,1.0,0.6086956262588501,2.0,1.8733168840408323,0.0,0.0187721382826566,2.28228759765625,0.0,0.046342983841896,0.6057955622673035,0.0,0.0,4.0,21.0,4.0,3.0,0.2253333330154419,0.0841459110379219,-5.463137626647949
NWTNVBCPHMMOQF-HOTGVXAUSA-O,NWTNVBCPHMMOQF,CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2C[NH2+]1,geom_drugs,True,batch1,-6.431834220886231,0.240679070353508,2.3536245822906494,3.819467544555664,2.5637428760528564,1.1058064699172974,1.0,1.0,0.6521739363670349,1.0,1.7325438261032104,0.0,0.0,6.166304111480713,0.1191769391298294,0.0,0.2193010598421096,1.0,0.3496888875961303,8.0,24.0,3.0,2.0,0.060199998319149,0.1717745065689087,-6.431834220886231
NWUDGSCLOSNQBH-UHFFFAOYSA-N,NWUDGSCLOSNQBH,Cc1cc(OC(C)C(=O)NCCCN2CCOCC2)ccc1Cl,geom_drugs,True,batch1,-4.898720741271973,0.3050718307495117,0.6548068523406982,2.3171849250793457,2.884066104888916,1.140186429023743,1.0,1.0,0.739130437374115,0.0,2.305826663970948,0.0,0.1217031776905059,3.6088013648986816,0.533042311668396,0.1268956065177917,1.0,0.0,0.0,5.0,25.0,4.0,4.0,0.0,0.1905911415815353,-4.898720741271973
NWVMQZSHDBBRGH-UHFFFAOYSA-N,NWVMQZSHDBBRGH,O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1cccs1,geom_drugs,True,batch1,-5.064956665039063,0.2411548942327499,3.3537697792053223,3.5054965019226074,1.514490842819214,1.0816057920455933,1.0,0.6938678622245789,0.5652173757553101,1.0,2.074934482574463,0.0,0.0,1.5028728246688845,0.5719180703163147,0.0,1.0,0.0,0.0,5.0,12.0,3.0,3.0,0.0,0.1865239739418029,-5.064956665039063
NWVPNPNECCSPDP-XVNBXDOJSA-O,NWVPNPNECCSPDP,C/C=C/c1ccc(OCCCC[NH2+]Cc2ccco2)c(OC)c1,geom_drugs,True,batch1,-5.219126224517822,0.2419499903917312,1.1639881134033203,2.8569345474243164,2.817460298538208,1.1295770406723022,1.0,1.0,0.695652186870575,1.0,1.9384747743606567,0.0,0.0034599925857037,6.710601806640625,0.0,0.1507307440042495,0.6742218732833862,0.0,0.0,7.0,29.0,2.0,2.0,0.0,0.2772161066532135,-5.219126224517822
NWXASCBITHSPTM-UHFFFAOYSA-O,NWXASCBITHSPTM,COc1cc(C[NH+](C)CCc2ccccn2)cc(OC)c1OC,geom_drugs,True,batch1,-5.445784568786621,0.2717963755130768,3.293447971343994,3.623757123947144,1.6313917636871338,1.1123154163360596,1.0,1.0,0.5652173757553101,0.0,2.330817222595215,0.0,0.0471339598298072,4.428589820861816,0.0,0.1374828517436981,1.0,0.0,0.0,10.0,24.0,2.0,2.0,0.0,0.1378525644540786,-5.445784568786621
NWXCDQHBVVPPTL-WDNDVIMCSA-N,NWXCDQHBVVPPTL,CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)N1Cc3ccccc3NC1=O)C2,geom_drugs,True,batch1,-7.208057403564453,0.2497933804988861,0.2666537165641784,1.8636919260025024,3.3165669441223145,1.0236846208572388,1.0,1.0,0.8695651888847351,2.0,2.02760648727417,0.0,0.0357556417584419,1.6610825061798096,0.37448850274086,0.0646362155675888,1.0,0.0,0.0,11.0,27.0,6.0,3.0,0.0313333347439765,0.1482676565647125,-7.208057403564453
NXACFINBLMFARF-MDZDMXLPSA-N,NXACFINBLMFARF,COc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1OC,geom_drugs,True,batch1,-5.402930736541748,0.2430436015129089,0.6222432851791382,1.3452043533325195,2.8107712268829346,1.0339784622192385,1.0,1.0,0.6521739363670349,1.0,1.926132678985596,0.0,0.0,1.6917105913162231,0.3965367078781128,0.0,0.7220408320426941,1.0,0.4933940172195434,7.0,22.0,2.0,1.0,0.0,0.2000737190246582,-5.402930736541748
NXBHSJNRHDGCAR-UHFFFAOYSA-N,NXBHSJNRHDGCAR,COc1ccccc1NC(=O)CN1CC(=O)Nc2ccccc21,geom_drugs,True,batch1,-5.31680965423584,0.2457804232835769,3.5980818271636963,3.258695602416992,0.9828718304634094,0.9993404746055604,1.0,1.0,0.6521739363670349,1.0,2.0313687324523926,0.0,0.0,4.014016151428223,0.0,0.0,0.7204944491386414,0.0,0.0,4.0,19.0,4.0,4.0,0.1185555532574653,0.1715655922889709,-5.31680965423584
NXDWOZOSVJJQCF-UHFFFAOYSA-N,NXDWOZOSVJJQCF,CC1CCc2nn(CC(=O)NCCN3CCCCC3C)cc2C1,geom_drugs,True,batch1,-6.0308098793029785,0.2337032258510589,2.1472058296203613,3.193951368331909,3.171493530273437,1.1506236791610718,1.0,1.0,0.6521739363670349,2.0,2.073498487472534,0.0,0.0077024507336318,5.930929183959961,0.0,0.0994026735424995,0.8021736145019531,0.0,0.0,6.0,24.0,4.0,1.0,0.0,0.1824943423271179,-6.0308098793029785
NXFBQGPCVWTNBQ-UHFFFAOYSA-N,NXFBQGPCVWTNBQ,COc1ccccc1CC(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.576939105987549,0.2503010928630829,1.7873239517211914,2.035418510437012,3.017421007156372,1.0528745651245115,1.0,1.0,0.739130437374115,1.0,2.039791345596313,0.0,0.0182307045906782,5.481061458587647,0.2369573265314102,0.1338961720466613,0.2866482734680176,0.0,0.0,12.0,29.0,4.0,2.0,0.0,0.1839179992675781,-5.576939105987549
NXIDHFGQIKRMOT-UHFFFAOYSA-N,NXIDHFGQIKRMOT,CC12CC3CC(C)(C1)CC(C(=O)NC(=S)N1CCCCC1)(C3)C2,geom_drugs,True,batch1,-5.753642082214356,0.2501639425754547,3.577626466751098,3.3436267375946045,0.8493849635124207,1.1655054092407229,1.0,1.0,0.6521739363670349,0.0,2.136370182037353,0.0,0.0,4.400648593902588,0.3472922742366791,0.0,0.7433375716209412,0.0,0.0,16.0,32.0,2.0,2.0,0.0,0.3945871591567993,-5.753642082214356
NXJRWOBHGHONDD-UHFFFAOYSA-N,NXJRWOBHGHONDD,COc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)cc1Br,geom_drugs,True,batch1,-3.910151720046997,0.2306613624095916,4.602440357208252,5.225168228149414,3.34945297241211,1.0637706518173218,0.9959261417388916,0.6979365348815918,0.47826087474823,2.0,1.9699112176895144,0.0,0.0,7.006383419036865,0.0717011988162994,0.0,0.6551704406738281,0.0,0.0,6.0,14.0,3.0,1.0,0.1344999969005584,0.2367122620344162,-3.910151720046997
NXLXETAEGNHPEC-UHFFFAOYSA-N,NXLXETAEGNHPEC,CCOC(=O)N1CCN(C(=S)NC(=O)c2nn(C)cc2Br)CC1,geom_drugs,True,batch1,-4.273414134979248,0.2605586349964142,4.042899131774902,2.893965005874634,2.434030771255493,1.0893763303756714,1.0,0.927359104156494,0.52173912525177,1.0,1.833033561706543,0.0,0.0435156188905239,2.8652656078338623,0.0,0.0447518043220043,0.8540651202201843,1.0,0.9723519086837769,11.0,21.0,4.0,3.0,0.1641666740179062,0.1555262356996536,-4.273414134979248
NXMNNHKMNMBKIA-UHFFFAOYSA-N,NXMNNHKMNMBKIA,CCCCN(C)CCNC(=O)C(=O)c1c(C)[nH]c2ccccc12,geom_drugs,True,batch1,-6.360201358795166,0.275601178407669,0.470962643623352,1.6071786880493164,3.134050846099853,1.113863825798035,1.0,1.0,0.739130437374115,1.0,1.753882646560669,0.0,0.0778565108776092,4.0202226638793945,0.7129977941513062,0.0921169444918632,0.8192397356033325,1.0,0.5985779166221619,11.0,21.0,5.0,3.0,0.0866666659712791,0.1612252444028854,-6.360201358795166
NXQPERWAIDCMHO-FNORWQNLSA-N,NXQPERWAIDCMHO,CCOC(=O)C1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1,geom_drugs,True,batch1,-5.385293960571289,0.2669059634208679,2.964489698410034,1.5755157470703125,1.317982196807861,1.0756702423095703,1.0,0.9970521926879884,0.6086956262588501,1.0,1.893417239189148,0.0,0.0568791925907135,4.4218621253967285,0.9162679314613342,0.082612931728363,0.8049355149269104,1.0,0.999767005443573,11.0,20.0,4.0,1.0,0.1408888846635818,0.2581830024719238,-5.385293960571289
NXSKRFNIUQVYOP-UHFFFAOYSA-O,NXSKRFNIUQVYOP,O=C(c1ccccc1)c1ccc(OCCC[NH+]2CCCC2)cc1,geom_drugs,True,batch1,-5.083630084991455,0.3029419183731079,1.121362805366516,2.775056838989258,2.678051710128784,1.0963153839111328,1.0,1.0,0.695652186870575,0.0,2.3337013721466064,0.0,0.1157844960689544,4.009018421173096,0.5673550963401794,0.1363681554794311,0.3187354505062103,0.0,0.0,13.0,26.0,3.0,2.0,0.0,0.1446660161018371,-5.083630084991455
NXSMGELJGPPCGV-UHFFFAOYSA-N,NXSMGELJGPPCGV,O=C(c1ccccc1)C(O)C(c1ccccc1)N1CCOCC1,geom_drugs,True,batch1,-5.024692535400391,0.2335445582866668,4.8678388595581055,4.870222568511963,0.9146040678024292,1.0601003170013428,0.9669330716133118,0.8235852122306824,0.4347825944423675,1.0,1.9833358526229856,0.0,0.0,4.622677326202393,0.4780308604240417,0.0,1.0,0.0,0.0,4.0,17.0,2.0,1.0,0.0,0.160529688000679,-5.024692535400391
NXTVCYMEVGXNHG-VMPITWQZSA-N,NXTVCYMEVGXNHG,Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cs1,geom_drugs,True,batch1,-5.818441867828369,0.3000085949897766,2.726163864135742,1.4487591981887815,2.278656244277954,1.105433702468872,1.0,1.0,0.6086956262588501,0.0,2.267963409423828,0.0,0.1096084862947464,4.066890716552734,0.3232070207595825,0.1322626322507858,0.466687798500061,0.0,0.0,8.0,21.0,3.0,2.0,0.0,0.1397247016429901,-5.818441867828369
NXZXRPKKYIPBNO-UHFFFAOYSA-N,NXZXRPKKYIPBNO,CC1=CC(C)(C)N=C(Nc2nc(C)c3cc(C)cc(C)c3n2)N1,geom_drugs,True,batch1,-4.993353843688965,0.251407116651535,4.509959697723389,4.290916919708252,1.1953057050704956,1.0722867250442505,1.0,0.8495286703109741,0.52173912525177,0.0,2.186868667602539,0.0,0.0,4.7793450355529785,0.3772106468677521,0.0,0.7623443007469177,0.0,0.0,15.0,17.0,4.0,1.0,0.0293333325535058,0.2546077668666839,-4.993353843688965
NYAWOVVANLFBCL-UHFFFAOYSA-N,NYAWOVVANLFBCL,Cc1occc1C(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1,geom_drugs,True,batch1,-5.823101997375488,0.3010346293449402,3.8239433765411377,4.559841156005859,3.024043560028076,1.0883727073669434,1.0,1.0,0.52173912525177,1.0,1.7493304014205933,0.0,0.1334144175052642,2.831495761871338,0.6449516415596008,0.1380214542150497,1.0,0.0,0.0,4.0,21.0,1.0,2.0,0.0,0.1857606768608093,-5.823101997375488
NYBNXIXQMJDZDX-UHFFFAOYSA-N,NYBNXIXQMJDZDX,Clc1ccccc1Cc1noc(CN2CCN3CCCC3C2)n1,geom_drugs,True,batch1,-6.036942005157471,0.2502874135971069,1.900950312614441,2.0188980102539062,3.010382413864136,1.0741218328475952,1.0,1.0,0.739130437374115,1.0,1.8430243730545044,0.0,0.019852377474308,5.356965065002441,0.151841789484024,0.1270518749952316,0.3710811138153076,0.0,0.0,8.0,22.0,4.0,2.0,0.0,0.1384264677762985,-6.036942005157471
NYBUYXYXLYTMED-UHFFFAOYSA-O,NYBUYXYXLYTMED,COc1cccc(OCC(O)C[NH+]2CCc3ccccc3C2)c1,geom_drugs,True,batch1,-5.791352272033691,0.2504593729972839,3.192417621612549,4.15740442276001,3.068286895751953,1.0847598314285278,1.0,1.0,0.6086956262588501,1.0,1.7815265655517578,0.0,0.0208446849137544,5.190945625305176,0.0,0.1123043298721313,1.0,0.0,0.0,2.0,20.0,4.0,2.0,0.0,0.1830313801765442,-5.791352272033691
NYCMAIRZZXUNCT-UHFFFAOYSA-N,NYCMAIRZZXUNCT,CCCc1cc(=O)[nH]c(Nc2ccc(N3CCCCC3)cc2)n1,geom_drugs,True,batch1,-6.296334266662598,0.2571123242378235,1.4181201457977295,2.8971409797668457,2.563746690750122,1.0808888673782349,1.0,1.0,0.6086956262588501,2.0,1.945285677909851,0.0,0.0576435290277004,3.53977370262146,0.0603279173374176,0.1186629012227058,0.3296540975570678,0.0,0.0,9.0,19.0,3.0,2.0,0.0102000003680586,0.1100998669862747,-6.296334266662598
NYDWQWIBZYJSOW-UHFFFAOYSA-N,NYDWQWIBZYJSOW,Cc1cccc2[nH]c3c(=O)n(CCN4CCNCC4)cnc3c12,geom_drugs,True,batch1,-7.072860240936279,0.2628916501998901,0.8370203971862793,2.267758846282959,3.157461881637573,1.035268783569336,1.0,1.0,0.782608687877655,1.0,1.8451822996139529,0.0,0.0442732758820056,5.417202472686768,0.6724855899810791,0.1513171792030334,0.7097958326339722,0.0,0.0,10.0,23.0,5.0,1.0,0.0826388895511627,0.142585277557373,-7.072860240936279
NYEXQTFCVPYYHX-UHFFFAOYSA-N,NYEXQTFCVPYYHX,C=CCNC(=S)NNC(=O)COc1ccc2cc(Br)ccc2c1,geom_drugs,True,batch1,-4.846602439880371,0.2171964049339294,5.223983287811279,4.847352981567383,0.979314148426056,1.0830967426300049,0.9043113589286804,0.4985260963439941,0.4347825944423675,1.0,1.951138019561768,0.0,0.0,5.3835129737854,0.1521329581737518,0.0,0.6112756729125977,0.0,0.0,6.0,10.0,4.0,1.0,0.0318666659295558,0.2265108376741409,-4.846602439880371
NYNANGQPCJQLGM-UHFFFAOYSA-N,NYNANGQPCJQLGM,O=C(CCc1ccccc1)NNC(=S)NCCc1ccccc1,geom_drugs,True,batch1,-5.452748775482178,0.2507325708866119,3.342406749725342,4.542203426361084,2.675062417984009,1.1024229526519775,1.0,0.8973469734191895,0.52173912525177,0.0,2.1301028728485107,0.0,0.0,3.812080144882202,0.2675409018993377,0.0,0.3930718302726745,0.0,0.0,5.0,18.0,3.0,0.0,0.0,0.1963365525007248,-5.452748775482178
NYWKKCSHKDEUOA-UHFFFAOYSA-N,NYWKKCSHKDEUOA,Cc1cc(=O)oc2c(CN(CC(C)C)CC(C)C)c(O)ccc12,geom_drugs,True,batch1,-4.008461952209473,0.2549041211605072,4.422428131103516,4.8220038414001465,1.7381995916366575,1.133362054824829,1.0,0.9929835200309752,0.5652173757553101,1.0,2.091583251953125,0.0,0.0323216095566749,4.431297779083252,0.3274358212947845,0.0472172647714614,0.6290664076805115,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.106199026107788,-4.008461952209473
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NZIBFGFCZNJQMY-UHFFFAOYSA-N,NZIBFGFCZNJQMY,CC(C)(C)c1ccc(C(=O)NNC(=S)NCc2ccco2)cc1,geom_drugs,True,batch1,-5.780523300170898,0.2308273017406463,3.7884130477905273,4.241265296936035,3.2767508029937744,1.0969462394714355,1.0,1.0,0.5652173757553101,2.0,1.9006952047348025,0.0,0.0,4.244594097137451,0.3675081729888916,0.0,0.8176945447921753,0.0,0.0,8.0,23.0,2.0,0.0,0.0419999994337558,0.1881283968687057,-5.780523300170898
NZJVXVYMYJGKFE-UHFFFAOYSA-N,NZJVXVYMYJGKFE,COC1CCN(C(=O)CC2C(=O)NCCN2CC(C)(C)C)CC1,geom_drugs,True,batch1,-6.739129543304443,0.2909673154354095,1.987798094749451,3.160330057144165,2.728205680847168,1.170896053314209,1.0,1.0,0.739130437374115,1.0,1.6542255878448486,0.0,0.1129427701234817,4.052878856658936,0.4590065479278564,0.1354674994945526,1.0,0.0,0.0,9.0,23.0,6.0,4.0,0.0313333347439765,0.2207347154617309,-6.739129543304443
NZNYJLMJUZNUEJ-UHFFFAOYSA-O,NZNYJLMJUZNUEJ,CC1CC[NH+](C(c2ccccc2)c2nnnn2C(C)(C)C)CC1,geom_drugs,True,batch1,-4.079184532165527,0.263981819152832,4.49266529083252,5.1328229904174805,1.6059730052947998,1.1393548250198364,1.0,0.953302562236786,0.3913043439388275,0.0,2.193044900894165,0.0,0.0303784031420946,4.890990257263184,0.0,0.1241811141371727,0.2743012905120849,0.0,0.0,3.0,22.0,1.0,0.0,0.0,0.1508529484272003,-4.079184532165527
NZXKBFFLEHKUQS-UHFFFAOYSA-N,NZXKBFFLEHKUQS,COCCN(C(=S)Nc1cccc(C)c1C)C(C)c1ccco1,geom_drugs,True,batch1,-4.581564903259277,0.2503433525562286,4.002237796783447,4.014676570892334,1.007064700126648,1.13528311252594,1.0,0.9232904314994812,0.52173912525177,0.0,2.216469049453736,0.0,0.0,4.492700099945068,0.3627035021781921,0.0,0.5236399173736572,0.0,0.0,13.0,18.0,2.0,2.0,0.0,0.1665017753839492,-4.581564903259277
OAJSJXJVFWZAFZ-UHFFFAOYSA-N,OAJSJXJVFWZAFZ,CN1CC(C(=O)c2ccc(F)cc2)C(c2c(F)cccc2Cl)C1,geom_drugs,True,batch1,-5.802304267883301,0.2637699842453003,0.9418432712554932,1.2431974411010742,3.163201093673706,1.0258924961090088,1.0,1.0,0.91304349899292,4.0,1.970013737678528,0.0,0.1115951985120773,4.236377716064453,0.7502980828285217,0.1459694951772689,0.2286179214715957,0.0,0.0,15.0,32.0,1.0,1.0,0.0,0.2014425992965698,-5.802304267883301
OAJSNXLISMNHGX-UHFFFAOYSA-N,OAJSNXLISMNHGX,N/C(CS(=O)(=O)c1ccccc1)=N\OC(=O)c1ccc(F)cc1,geom_drugs,True,batch1,-5.5789570808410645,0.2555087804794311,2.814004898071289,3.7729332447052,2.438595533370972,0.9888458847999572,1.0,0.8454599976539612,0.6521739363670349,1.0,1.7900164127349854,0.0,0.0190264694392681,5.097943305969238,0.5345843434333801,0.046823177486658,0.717626690864563,0.0,0.0,0.0,16.0,5.0,2.0,0.5391666889190674,0.3320620656013489,-5.5789570808410645
OBDCJJZZJUNMCZ-UHFFFAOYSA-N,OBDCJJZZJUNMCZ,CCN(CC)C(=S)SCCC(=O)NC(=O)Oc1ccc(C)cc1,geom_drugs,True,batch1,-4.748730659484863,0.2395436912775039,4.169723033905029,5.198103427886963,2.9795875549316406,1.152716875076294,0.9709548354148864,0.7716982960700989,0.47826087474823,1.0,1.7953264713287354,0.0,0.0146215949207544,4.533259391784668,0.0,0.0456061176955699,0.1126177906990051,0.0,0.0,1.0,15.0,3.0,1.0,0.0,0.2679793536663055,-4.748730659484863
OBGAHUXKCOFNDS-UHFFFAOYSA-N,OBGAHUXKCOFNDS,CC1(c2ccccc2)NC(=S)N2C1NC(=S)N2c1ccccc1,geom_drugs,True,batch1,-5.722352027893066,0.2158951461315155,5.112340450286865,5.480339527130127,0.7816389203071594,1.049978494644165,0.8946895599365234,0.7716982960700989,0.4347825944423675,1.0,1.853045463562012,0.0,0.0,7.501950263977051,0.0,0.0,0.7046366333961487,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.3663347363471985,-5.722352027893066
OBJBBUMAIIQXIZ-FRKPEAEDSA-N,OBJBBUMAIIQXIZ,CC(/C=N/NC(=O)CNc1n[nH]c(=O)[nH]c1=O)c1ccccc1,geom_drugs,True,batch1,-3.912519693374634,0.2563121318817138,3.019580125808716,4.062830448150635,2.6434319019317627,0.9943512678146362,1.0,0.4206956624984741,0.6086956262588501,0.0,2.211616039276123,0.0,0.0,3.868718385696411,0.2783678472042084,0.0,0.7836647629737854,1.0,0.2587026059627533,3.0,7.0,9.0,4.0,1.0,0.2392070293426513,-3.912519693374634
OBNDMFCXPYUHIZ-UHFFFAOYSA-N,OBNDMFCXPYUHIZ,Nc1cc(=O)[nH]c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1,geom_drugs,True,batch1,-5.893063068389893,0.2384817153215408,3.7578728199005127,4.398876190185547,1.3217599391937256,0.9771182537078856,1.0,0.520400881767273,0.5652173757553101,2.0,2.0898995399475098,0.0,0.0,7.120877265930176,0.3375674486160278,0.0,0.5862418413162231,1.0,0.924479365348816,2.0,9.0,6.0,2.0,0.9334444403648376,0.1962929666042328,-5.893063068389893
OBOGBBFAPGOWMB-UHFFFAOYSA-N,OBOGBBFAPGOWMB,NC(=NC(=O)c1ccc(Cl)cc1)N1N=CCC1c1ccccc1,geom_drugs,True,batch1,-4.933288097381592,0.2280200719833374,5.160079002380371,5.8766632080078125,3.258697271347046,1.0151110887527466,0.9328991174697876,0.8454599976539612,0.4347825944423675,1.0,1.9465852975845337,0.0,0.0010004685027524,6.738468647003174,0.0,0.0457780808210372,0.4871357977390289,0.0,0.0,3.0,16.0,1.0,0.0,0.0368333347141742,0.2442895770072937,-4.933288097381592
OBOZOKPRZDQAJO-UHFFFAOYSA-O,OBOZOKPRZDQAJO,OC(CN(c1ccccc1)c1ccccc1)C[NH+]1CCCCC1,geom_drugs,True,batch1,-4.876899242401123,0.2250109910964965,4.386178016662598,5.377268314361572,2.382753610610962,1.1245304346084597,0.9328991174697876,0.8454599976539612,0.4347825944423675,1.0,1.97582483291626,0.0,0.0029864304233342,6.511460304260254,0.0,0.0926351398229599,1.0,0.0,0.0,3.0,16.0,1.0,2.0,0.0,0.2879794239997864,-4.876899242401123
OBTVALCREXQEBN-UHFFFAOYSA-N,OBTVALCREXQEBN,O=C(O)c1ccccc1C(=O)NC1=NN(c2ccccc2)CC1,geom_drugs,True,batch1,-5.659976005554199,0.2488637864589691,3.00806736946106,1.795506477355957,2.1546030044555664,0.9744802713394164,1.0,0.9711086750030518,0.5652173757553101,1.0,1.7405974864959717,0.0,0.0,3.580796718597412,0.7604541778564453,0.0,0.2892608046531677,1.0,0.9174211025238036,8.0,19.0,3.0,2.0,0.1833333373069763,1.0,-5.659976005554199
OBWGMKKHCLHVIE-UHFFFAOYSA-N,OBWGMKKHCLHVIE,CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,geom_drugs,True,batch1,-4.893975257873535,0.2481582313776016,4.449669361114502,4.744844913482666,1.0794769525527954,1.030107498168945,0.9795013070106506,0.918005645275116,0.52173912525177,0.0,2.231590509414673,0.0,9.883154234557878e-06,9.166399002075195,0.17653489112854,0.1448504626750946,0.4746219217777252,0.0,0.0,2.0,16.0,1.0,0.0,0.0,0.1428817808628082,-4.893975257873535
OBWSAOBQKPUGID-UHFFFAOYSA-N,OBWSAOBQKPUGID,NC(=NCCc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(F)cc1,geom_drugs,True,batch1,-5.681405067443848,0.2326609790325164,2.188295841217041,3.040167808532715,2.71241307258606,1.0408889055252075,1.0,0.8454599976539612,0.6521739363670349,2.0,1.896944999694824,0.0,0.0,2.4176039695739746,0.9522426128387452,0.0,0.7614369988441467,0.0,0.0,8.0,16.0,5.0,1.0,0.4091666638851166,0.1896940916776657,-5.681405067443848
OBYIWIDPXYPQJG-UHFFFAOYSA-N,OBYIWIDPXYPQJG,CC1(C)Cc2nc3sc4c(NCCO)ncnc4c3cc2CS1,geom_drugs,True,batch1,-6.833731651306152,0.232104554772377,0.457381397485733,1.8505256175994875,3.321429491043091,1.05270254611969,1.0,1.0,0.782608687877655,2.0,1.6894981861114502,0.0,0.0,3.714085578918457,0.7947032451629639,0.0,1.0,1.0,0.8400475382804871,8.0,16.0,4.0,2.0,0.1457333266735077,0.1477662622928619,-6.833731651306152
OCCIUYLCKUWNKU-UHFFFAOYSA-N,OCCIUYLCKUWNKU,O=C(Nc1ccc(N2CCCCC2)cc1)C(Cl)c1ccccc1,geom_drugs,True,batch1,-5.252176761627197,0.2410100102424621,0.9910111427307128,2.261799097061157,3.3890509605407715,1.0878279209136963,1.0,1.0,0.6086956262588501,1.0,2.0717110633850098,0.0,0.0,4.287547588348389,0.225129023194313,0.0,0.407694935798645,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.1414127349853515,-5.252176761627197
OCEGWMCNVTWHKK-UHFFFAOYSA-N,OCEGWMCNVTWHKK,CCn1cc(CN2CCN(Cc3ccsc3)C(CCO)C2)cn1,geom_drugs,True,batch1,-5.697487831115723,0.2454653233289718,2.9127235412597656,3.9794771671295166,2.239511013031006,1.1442867517471311,1.0,1.0,0.6086956262588501,1.0,1.8352744579315183,0.0,0.0115303797647356,5.821287631988525,0.1610637009143829,0.1284987926483154,0.3673073947429657,0.0,0.0,6.0,25.0,4.0,2.0,0.0,0.1000952944159507,-5.697487831115723
OCFSLAGUOLKPSA-UHFFFAOYSA-N,OCFSLAGUOLKPSA,O=C(c1ccco1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch1,-5.792747497558594,0.254033476114273,3.491567611694336,3.725325345993042,1.663604974746704,1.0191254615783691,1.0,0.949233889579773,0.5652173757553101,0.0,2.245907783508301,0.0,0.0,2.9122114181518555,0.0,0.0,0.4692060351371765,0.0,0.0,6.0,20.0,4.0,3.0,0.0,0.2167734950780868,-5.792747497558594
OCJDZZNUBJJKIF-UHFFFAOYSA-O,OCJDZZNUBJJKIF,CC1CCC([NH+]2CCN(C(=O)COc3ccccc3)CC2)CC1,geom_drugs,True,batch1,-5.943495273590088,0.2529191374778747,2.825647592544556,3.2093381881713867,1.6219145059585571,1.1425375938415527,1.0,1.0,0.695652186870575,0.0,2.1722640991210938,0.0,0.0058456514962017,6.251533508300781,0.2320102006196975,0.1199181601405143,0.2100004404783249,0.0,0.0,6.0,24.0,4.0,2.0,0.0,0.2211542874574661,-5.943495273590088
OCMZYQNADQMXCV-KPKJPENVSA-N,OCMZYQNADQMXCV,O=C(/C=C/c1ccccc1)c1ccc(NC2=NCCCS2)cc1,geom_drugs,True,batch1,-5.29425859451294,0.2519644200801849,2.8622021675109863,3.7000770568847656,1.6065255403518677,1.056114673614502,1.0,1.0,0.695652186870575,0.0,2.3005855083465576,0.0,0.0,4.49500846862793,0.4390616416931152,0.0,0.8785028457641602,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.1259444504976272,-5.29425859451294
OCRNCYGDTMEUTA-UHFFFAOYSA-N,OCRNCYGDTMEUTA,Cc1cc(C)nc(N2CCC(C(=O)NCc3cccs3)CC2)n1,geom_drugs,True,batch1,-5.457382678985596,0.2409566938877105,0.41794154047966,1.9131776094436648,3.184694528579712,1.0903226137161257,1.0,1.0,0.695652186870575,1.0,1.8285900354385376,0.0,0.0,4.1568379402160645,0.3105494976043701,0.0,0.7604454755783081,1.0,0.2990087270736694,8.0,23.0,5.0,2.0,0.0,0.1635901778936386,-5.457382678985596
OCSXNUCRKIXDNA-JUYTWUFESA-N,OCSXNUCRKIXDNA,CC(=N\Nc1ccc(Cl)cc1)/C(=N/O)C(=O)Nc1ccccc1,geom_drugs,True,batch1,-5.203667640686035,0.2942220866680145,4.029067993164063,4.318417549133301,2.000640153884888,1.0294480323791504,1.0,0.8073705434799194,0.52173912525177,1.0,1.8334466218948364,0.0,0.1131156831979751,4.577585220336914,0.7516315579414368,0.1817889660596847,1.0,0.0,0.0,3.0,14.0,3.0,2.0,0.2173333317041397,0.2418852001428604,-5.203667640686035
OCWDTDRIZAGXMA-UHFFFAOYSA-O,OCWDTDRIZAGXMA,CCOc1cc(C[NH2+]Cc2ccc(C(=O)O)cc2)ccc1OC,geom_drugs,True,batch1,-4.104748249053955,0.1679638475179672,5.384530067443848,5.884014129638672,1.8013899326324463,1.073032259941101,0.731923520565033,0.6201061010360718,0.3913043439388275,2.0,1.7682275772094729,0.0,0.0079949209466576,6.22866153717041,0.0,0.1584043800830841,1.0,0.0,0.0,2.0,11.0,2.0,2.0,0.0824666693806648,0.1482187509536743,-4.104748249053955
ODAFQOSBMYOKRP-UHFFFAOYSA-N,ODAFQOSBMYOKRP,Cc1ccc(C(=O)NC(=S)N2CC(C)OC(C)C2)cc1[N+](=O)[O-],geom_drugs,True,batch1,-3.862805366516113,0.2031062096357345,5.06913423538208,5.7381205558776855,3.3311803340911865,1.0609605312347412,0.8453060984611511,0.6719930768013,0.4347825944423675,1.0,2.0137252807617188,0.0,0.0,2.661849975585937,0.0,0.0,0.4667887389659881,0.0,0.0,3.0,13.0,3.0,0.0,0.176499992609024,0.2114366292953491,-3.862805366516113
ODCJLCQAEPGIMJ-UHFFFAOYSA-N,ODCJLCQAEPGIMJ,COc1ccc(OC)c(NC(=O)CSc2nncc(=O)n2N)c1,geom_drugs,True,batch1,-5.5430169105529785,0.2067134082317352,4.374253749847412,5.058685779571533,2.2103450298309326,1.0106092691421509,0.8879765868186951,0.4206956624984741,0.47826087474823,2.0,2.0259876251220703,0.0,0.0,1.7974897623062134,0.2624123990535736,0.0,0.8951554298400879,0.0,0.0,2.0,7.0,5.0,3.0,0.568148136138916,0.1658554375171661,-5.5430169105529785
ODEXNCJQAIKRSB-UHFFFAOYSA-N,ODEXNCJQAIKRSB,O=C(NCCN1CCOCC1)c1cc(-c2cccc(Cl)c2)on1,geom_drugs,True,batch1,-4.494825839996338,0.2715515494346618,0.746407687664032,1.857047200202942,2.936323881149292,1.047770619392395,1.0,0.8454599976539612,0.6086956262588501,0.0,2.272798538208008,0.0,0.042730439454317,4.609475612640381,0.2182282358407974,0.1404306888580322,1.0,0.0,0.0,8.0,16.0,5.0,3.0,0.1055555567145347,0.1419597119092941,-4.494825839996338
ODQFJWCLFJSXEX-UHFFFAOYSA-N,ODQFJWCLFJSXEX,CC(NC(=O)C1CCCCC1)C(c1cccs1)N1CCOCC1,geom_drugs,True,batch1,-4.734874248504639,0.2054406851530075,4.954806327819824,4.096840858459473,-0.246195763349533,1.162064552307129,0.8210479021072388,0.6719930768013,0.3913043439388275,0.0,2.121340751647949,0.0,0.0,5.3184990882873535,0.5968369245529175,0.0,0.5998028516769409,0.0,0.0,7.0,13.0,1.0,1.0,0.0,0.3858926296234131,-4.734874248504639
ODQLGWLWNHCCSK-UHFFFAOYSA-N,ODQLGWLWNHCCSK,C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(CC)CC2)c1,geom_drugs,True,batch1,-4.852531909942627,0.2648020088672638,2.5252232551574707,3.5615310668945312,1.8328142166137693,1.1619784832000732,1.0,1.0,0.695652186870575,0.0,2.1842050552368164,0.0,0.0324954055249691,2.386321783065796,0.0,0.0766894295811653,0.8468601107597351,0.0,0.0,7.0,30.0,4.0,2.0,0.0,0.1123479604721069,-4.852531909942627
ODSGOEBZKBEJRU-UHFFFAOYSA-N,ODSGOEBZKBEJRU,CCOC(=O)NC(NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl,geom_drugs,True,batch1,-4.564588069915772,0.2532626688480377,2.8064494132995605,3.879828691482544,2.7306745052337646,1.1337634325027466,1.0,0.8714034557342529,0.5652173757553101,0.0,2.113055229187012,0.0,0.0064592733979225,5.957977294921875,0.3439525961875915,0.0432555899024009,0.7195996046066284,0.0,0.0,9.0,17.0,3.0,3.0,0.0968333333730697,0.2658134698867798,-4.564588069915772
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ODYQRGPUVPUJSJ-UHFFFAOYSA-N,ODYQRGPUVPUJSJ,Cc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[nH]c1=O,geom_drugs,True,batch1,-4.064602375030518,0.2138683199882507,4.0742926597595215,4.87537956237793,3.310246706008911,0.9865520000457764,0.8264809846878052,0.4985260963439941,0.4347825944423675,0.0,2.414690971374512,0.0,4.691764479503036e-05,8.147435188293457,0.0,0.0426516085863113,0.249594897031784,0.0,0.0,2.0,10.0,4.0,1.0,0.5715333223342896,0.1504559218883514,-4.064602375030518
OEBSTKZXMDTFCT-UHFFFAOYSA-N,OEBSTKZXMDTFCT,O=C(CN1C(=O)CSC1=O)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch1,-5.439566612243652,0.2436754405498504,1.4861624240875244,3.1714015007019043,2.5080559253692627,1.0240859985351562,1.0,1.0,0.6086956262588501,1.0,1.9648864269256592,0.0,0.0,6.076219081878662,0.3913066983222961,0.0,0.987947165966034,0.0,0.0,3.0,18.0,3.0,3.0,0.1353571414947509,0.1488227695226669,-5.439566612243652
OEIRKOSIWVIELL-UHFFFAOYSA-N,OEIRKOSIWVIELL,CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1,geom_drugs,True,batch1,-5.522688388824463,0.2416532188653946,3.644107341766357,4.322277545928955,1.490424871444702,1.0645447969436646,1.0,0.9711086750030518,0.52173912525177,1.0,2.0517947673797607,0.0,0.0,4.056354522705078,0.2713886201381683,0.0,0.3333081901073456,0.0,0.0,7.0,19.0,2.0,0.0,0.0,0.199543759226799,-5.522688388824463
OEKRIUJYFWCYQE-DJKKODMXSA-N,OEKRIUJYFWCYQE,CC(C)=CCC/C(C)=C/CC(C)(C)CNCCN1CCNCC1,geom_drugs,True,batch1,-4.907933235168457,0.3044135868549347,0.753880500793457,1.3114062547683716,2.688182830810547,1.2997275590896606,1.0,1.0,0.6086956262588501,0.0,2.2192630767822266,0.0,0.1209107488393783,3.947361946105957,0.5425253510475159,0.1390300542116165,0.9339115023612976,0.0,0.0,13.0,31.0,2.0,2.0,0.0,0.1789785772562027,-4.907933235168457
OEOKFEPSDHGSKX-UHFFFAOYSA-N,OEOKFEPSDHGSKX,CCC1CCCCN1CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C,geom_drugs,True,batch1,-6.060229778289795,0.2666640281677246,1.3440320491790771,2.6356475353240967,3.091344833374023,1.1564158201217651,1.0,1.0,0.782608687877655,1.0,1.9477823972702024,0.0,0.0587964281439781,3.3486294746398926,0.2351529002189636,0.1182440817356109,0.2527944147586822,0.0,0.0,12.0,30.0,4.0,3.0,0.069333329796791,0.1772041171789169,-6.060229778289795
OERWWUGJILIYLC-MHWRWJLKSA-N,OERWWUGJILIYLC,O=c1[nH]c(=S)n(-c2ccccc2)c(O)c1/C=N/N1CCOCC1,geom_drugs,True,batch1,-6.4612717628479,0.2447489649057388,1.2681999206542969,1.361713409423828,3.1828112602233887,1.010265231132507,1.0,0.9192217588424684,0.782608687877655,1.0,1.9976130723953247,0.0,0.0,1.8608953952789309,0.5926777720451355,0.0,0.5474498271942139,0.0,0.0,4.0,17.0,7.0,1.0,0.3808333277702331,0.2749172151088714,-6.4612717628479
OEXSEGXGNCSJRP-UHFFFAOYSA-N,OEXSEGXGNCSJRP,CCN1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1,geom_drugs,True,batch1,-5.245063304901123,0.2781237661838531,2.2234137058258057,3.5341737270355225,2.277221202850342,1.1159570217132568,1.0,1.0,0.6086956262588501,0.0,2.2754220962524414,0.0,0.0612988136708736,1.5149266719818115,0.8681833744049072,0.124664805829525,1.0,0.0,0.0,9.0,25.0,3.0,4.0,0.0002500000118743,0.1276884526014328,-5.245063304901123
OFAXEKAGZRTWET-UHFFFAOYSA-N,OFAXEKAGZRTWET,Cc1nn(CC(=O)NCCCN2CCOCC2)c(C)c1[N+](=O)[O-],geom_drugs,True,batch1,-5.101430892944336,0.2551174759864807,3.922582864761353,4.457695007324219,2.065276861190796,1.0739785432815552,1.0,0.7498234510421753,0.5652173757553101,1.0,1.8571350574493408,0.0,0.0305767208337783,4.271305084228516,0.0,0.0814760997891426,0.1318543553352356,0.0,0.0,6.0,15.0,6.0,2.0,0.472555547952652,0.1415181010961532,-5.101430892944336
OFDHRNLHDDNQOX-UHFFFAOYSA-N,OFDHRNLHDDNQOX,COc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,geom_drugs,True,batch1,-5.795344829559326,0.2577448189258575,1.0536820888519287,2.14882755279541,3.003024816513061,1.113777756690979,1.0,1.0,0.6521739363670349,1.0,2.0926737785339355,0.0,0.0381732359528541,3.9115166664123535,0.364164650440216,0.0433236472308635,0.5695520639419556,0.0,0.0,4.0,22.0,4.0,4.0,0.0,0.2344232946634292,-5.795344829559326
OFDIEKLRODOQAL-UHFFFAOYSA-O,OFDIEKLRODOQAL,COc1cccc(C[NH+](C)CC(=O)NCc2ccc(C)cc2)c1,geom_drugs,True,batch1,-4.569428443908691,0.2504995763301849,2.306922674179077,3.334035873413086,2.619216203689575,1.1192831993103027,1.0,1.0,0.6086956262588501,0.0,2.295095205307007,0.0,0.0,2.6355998516082764,0.7424114942550659,0.0,0.6996056437492371,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.0986619815230369,-4.569428443908691
OFRYUDPPDRCHBQ-UHFFFAOYSA-N,OFRYUDPPDRCHBQ,O=C(CN1CCCCC1)Nc1nc(-c2ccc(F)c(F)c2)cs1,geom_drugs,True,batch1,-5.44806432723999,0.2882865369319916,0.9061680436134338,1.2483795881271362,3.283812522888184,1.0234838724136353,1.0,0.8932783007621765,0.6521739363670349,1.0,1.9841912984848025,0.0,0.099042609333992,4.113358497619629,0.5050291419029236,0.1220103874802589,1.0,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.1470053195953369,-5.44806432723999
OGAKLTJNUQRZJU-UHFFFAOYSA-O,OGAKLTJNUQRZJU,OC(CCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-5.121537685394287,0.2484986186027526,4.167427062988281,4.785924434661865,1.8802833557128904,1.145032286643982,1.0,1.0,0.52173912525177,1.0,1.851731300354004,0.0,0.0182820130139589,5.751676082611084,0.3368834853172302,0.0931005850434303,0.512508749961853,0.0,0.0,7.0,20.0,1.0,2.0,0.0,0.1607376188039779,-5.121537685394287
OGDBDHGTXAAHJU-UHFFFAOYSA-N,OGDBDHGTXAAHJU,COCCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1,geom_drugs,True,batch1,-7.5510759353637695,0.2552335560321808,2.268568515777588,3.3076493740081787,2.229781150817871,1.078480243682861,1.0,1.0,0.739130437374115,2.0,1.7414791584014893,0.0,0.0533312000334262,3.1754679679870605,0.4878032803535461,0.0533392243087291,1.0,0.0,0.0,12.0,23.0,7.0,4.0,0.7705185413360596,0.1617819219827652,-7.5510759353637695
OGGCWQHIVAZWJA-UHFFFAOYSA-N,OGGCWQHIVAZWJA,Cc1ccc(NC2CCCN(C(=O)c3cccnc3)C2)cc1C,geom_drugs,True,batch1,-5.696986198425293,0.2511944770812988,3.614203453063965,2.8842930793762207,0.7131885290145874,1.0800286531448364,1.0,1.0,0.5652173757553101,0.0,2.207253217697144,0.0,0.0,6.031974792480469,0.5435395836830139,0.0,0.2421205788850784,1.0,0.74165278673172,6.0,24.0,2.0,2.0,0.0,0.1696542352437973,-5.696986198425293
OGJPXUAPXNRGGI-UHFFFAOYSA-N,OGJPXUAPXNRGGI,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,geom_drugs,True,batch1,-6.574314594268799,0.3091146647930145,3.1887831687927246,4.342991352081299,2.211601972579956,1.003154158592224,1.0,1.0,0.6086956262588501,0.0,2.320162296295166,0.0,0.1193651258945465,2.212184190750122,0.8184230923652649,0.1523426324129104,0.2065465152263641,1.0,0.4987552464008331,6.0,22.0,2.0,2.0,0.0809444412589073,0.1291282027959823,-6.574314594268799
OGOMVSFIBMIPRS-SAPNQHFASA-N,OGOMVSFIBMIPRS,Cc1ccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc1,geom_drugs,True,batch1,-3.670356512069702,0.2233148366212844,5.324087142944336,5.480549335479736,1.551053762435913,1.0541361570358276,0.885080873966217,0.7976417541503906,0.3913043439388275,0.0,2.3181028366088867,0.0,0.0,4.680200099945068,0.0,0.0,0.5394465923309326,0.0,0.0,4.0,16.0,1.0,0.0,0.0,0.1149221956729888,-3.670356512069702
OGVVNKCFWFAMGA-LTGZKZEYSA-N,OGVVNKCFWFAMGA,C/C(CCc1ccccc1)=N\NC(=S)NCCc1ccccc1,geom_drugs,True,batch1,-5.3128743171691895,0.2403396368026733,3.658562898635864,2.719622850418091,0.3085149824619293,1.135741949081421,1.0,1.0,0.5652173757553101,1.0,1.9370036125183103,0.0,0.0,2.792679786682129,0.7335033416748047,0.0,1.0,1.0,0.8036439418792725,12.0,23.0,2.0,1.0,0.0,0.2857058942317962,-5.3128743171691895
OHBOLJGIJSNQJX-UHFFFAOYSA-N,OHBOLJGIJSNQJX,Cc1ccc2nc(NC3=NC(CC(=O)O)C(=O)N3)nc(C)c2c1,geom_drugs,True,batch1,-5.3818678855896,0.2600740492343902,2.4077816009521484,1.6913200616836548,2.930905818939209,0.9667096734046936,1.0,0.9670400023460388,0.6521739363670349,0.0,2.1640548706054688,0.0,0.0,5.469250202178955,0.5927422642707825,0.0,0.3333473801612854,1.0,0.6490463018417358,9.0,17.0,4.0,3.0,0.4714166522026062,0.1322763264179229,-5.3818678855896
OHEMJXWFOAUWGG-UHFFFAOYSA-N,OHEMJXWFOAUWGG,C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C)cc1,geom_drugs,True,batch1,-5.129227161407471,0.2419541627168655,1.552582859992981,2.9919559955596924,2.3481624126434326,1.0563727617263794,1.0,1.0,0.695652186870575,1.0,1.9571304321289065,0.0,0.0,5.532146453857422,0.5591285228729248,0.0,1.0,0.0,0.0,5.0,22.0,3.0,3.0,0.250083327293396,0.2310378402471542,-5.129227161407471
OHLBEDKVGBHTLP-UHFFFAOYSA-N,OHLBEDKVGBHTLP,CNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O,geom_drugs,True,batch1,-6.49330472946167,0.2423069924116134,0.5509144067764282,1.8287124633789065,3.051748514175415,1.0481146574020386,1.0,0.9192217588424684,0.6521739363670349,1.0,2.0414721965789795,0.0,0.0,2.3234758377075195,0.4767194986343384,0.0,0.4914874136447906,0.0,0.0,6.0,17.0,5.0,2.0,0.2105555534362793,0.3367680609226227,-6.49330472946167
OHNMABALIOWWMV-UHFFFAOYSA-N,OHNMABALIOWWMV,N#CC1=C(N)C(C#N)(C#N)C(c2cccnc2)C2COCC=C12,geom_drugs,True,batch1,-3.6421284675598153,0.1420176029205322,5.450834274291992,5.665378093719482,1.2362970113754272,0.977003574371338,0.5340782403945923,0.47258260846138,0.260869562625885,0.0,2.273834466934204,0.0,0.0,7.304384231567383,0.0628403201699256,0.0,0.5668575763702393,0.0,0.0,3.0,9.0,1.0,1.0,0.1653055548667907,0.1415927112102508,-3.6421284675598153
OHRZKOGPRUIFPM-OUKQBFOZSA-N,OHRZKOGPRUIFPM,COc1ccc(C(=O)NN/C(C)=C/C(=O)c2ccccc2)cc1,geom_drugs,True,batch1,-4.733630657196045,0.2428761124610901,2.2013299465179443,3.1652491092681885,3.173912525177002,1.0369032621383667,1.0,0.8932783007621765,0.6086956262588501,1.0,2.078806638717652,0.0,0.0,4.978128910064697,0.0,0.0,0.4461899697780609,0.0,0.0,3.0,16.0,4.0,1.0,0.0990666672587394,0.3225542306900024,-4.733630657196045
OHWVUYLCZAGHLW-UHFFFAOYSA-N,OHWVUYLCZAGHLW,COc1ccc(C2=NOC(CNC(=S)N3CCOCC3)C2)cc1,geom_drugs,True,batch1,-5.679996490478516,0.2511871755123138,1.283920407295227,1.3114190101623535,2.898731708526612,1.0803154706954956,1.0,1.0,0.782608687877655,0.0,2.2386579513549805,0.0,0.0,2.8760194778442383,0.0,0.0,0.8667824268341064,0.0,0.0,7.0,23.0,5.0,3.0,0.0,0.1987359970808029,-5.679996490478516
OIBHTPXGRKWQLT-UHFFFAOYSA-O,OIBHTPXGRKWQLT,CC(=O)NC1C(=O)N(CC[NH+]2CCOCC2)c2ccc(F)cc21,geom_drugs,True,batch1,-5.319574356079102,0.2430537194013595,3.286468982696533,4.038993835449219,1.8304309844970703,1.0338064432144165,1.0,1.0,0.5652173757553101,1.0,1.863978266716004,0.0,0.0,4.048352241516113,0.3298179805278778,0.0,0.720933198928833,0.0,0.0,5.0,22.0,4.0,3.0,0.0342222228646278,0.0967301055788993,-5.319574356079102
OIDTUBPBRTYMFB-OQLLNIDSSA-N,OIDTUBPBRTYMFB,O=[N+]([O-])c1ccccc1/C=N/NC1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch1,-5.423908233642578,0.2543886005878448,2.462557554244995,1.6917073726654053,1.6959539651870728,0.9441433548927308,1.0,0.7198113203048706,0.6086956262588501,1.0,2.054648876190185,0.0,0.0,5.257506847381592,0.4972513914108276,0.0,0.2497274279594421,1.0,0.920088231563568,7.0,13.0,6.0,0.0,0.6753749847412109,0.1587080806493759,-5.423908233642578
OIEWRTLYNXMRHK-UHFFFAOYSA-N,OIEWRTLYNXMRHK,CC(C1CC1)N(Cc1ccccc1)C(=S)Nc1ccccc1Cl,geom_drugs,True,batch1,-5.4012451171875,0.2503433525562286,3.6105198860168457,4.808805465698242,2.5201711654663086,1.13528311252594,1.0,0.8333140015602112,0.52173912525177,0.0,2.1780154705047607,0.0,0.0,4.188182830810547,0.0,0.0,0.3419641852378845,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.1729221194982528,-5.4012451171875
OIEZQGTXHKRASP-UHFFFAOYSA-N,OIEZQGTXHKRASP,CN1CCN(c2cccc3c2C(=O)c2ccccc2C3=O)CC1,geom_drugs,True,batch1,-4.093847751617432,0.277179479598999,5.008532524108887,5.029942035675049,0.5787391662597656,1.0055627822875977,1.0,0.9014156460762024,0.47826087474823,0.0,2.268595933914185,0.0,0.0489064082503318,1.147822022438049,0.805120050907135,0.1401575356721878,1.0,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.1540988981723785,-4.093847751617432
OIFGAGGXWNMURP-UHFFFAOYSA-N,OIFGAGGXWNMURP,CC(C(=O)N1CCCCC1)N(C)CC(=O)Nc1ccc(Cl)cc1,geom_drugs,True,batch1,-6.194248676300049,0.2896922826766968,4.16947078704834,3.081064939498902,-0.1419247239828109,1.1258207559585571,1.0,1.0,0.5652173757553101,1.0,1.966447353363037,0.0,0.1094735637307167,2.7121737003326416,0.7482634782791138,0.1161841824650764,1.0,1.0,0.3994379937648773,13.0,27.0,3.0,3.0,0.0,0.1494337767362594,-6.194248676300049
OIGAHDLOWDEUNQ-UHFFFAOYSA-N,OIGAHDLOWDEUNQ,CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC)cc1OC,geom_drugs,True,batch1,-4.794454097747803,0.230511263012886,0.3430649638175964,1.5034751892089844,3.3950958251953125,1.1182795763015747,1.0,0.8195165395736694,0.6086956262588501,2.0,1.7814743518829346,0.0,0.0,5.681549549102783,0.4173184931278229,0.0,0.2512797713279724,0.0,0.0,6.0,15.0,4.0,4.0,0.2162222266197204,0.1564343720674514,-4.794454097747803
OIIYBMVSTULDDD-UHFFFAOYSA-O,OIIYBMVSTULDDD,CCOc1ccc(CNCCc2ccc(S([NH3+])(=O)=O)cc2)cc1,geom_drugs,True,batch1,-6.553144931793213,0.2783842384815216,2.19176983833313,1.2137303352355957,2.480642080307007,1.1050035953521729,1.0,0.7976417541503906,0.5652173757553101,3.0,1.8045188188552856,0.0,0.1282062530517578,3.963731050491333,0.4656842350959778,0.148333266377449,0.5271779894828796,1.0,0.4687044620513916,7.0,16.0,4.0,2.0,0.307200014591217,0.2304445952177047,-6.553144931793213
OIIYRSIUJNWFSI-RQZCQDPDSA-N,OIIYRSIUJNWFSI,CN(/N=C/c1cc(Cl)ccc1O)C1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch1,-5.258609771728516,0.2086794078350067,4.800230979919434,5.897497653961182,2.2261998653411865,0.9979354739189148,0.85101318359375,0.7076653242111206,0.4347825944423675,1.0,2.019034147262573,0.0,0.0,4.067198753356934,0.4335455000400543,0.0,1.0,0.0,0.0,4.0,12.0,2.0,1.0,0.1240555569529533,0.1701739579439163,-5.258609771728516
OIKZLSAHGFHMFS-UHFFFAOYSA-N,OIKZLSAHGFHMFS,CCN1CCC(NC(=O)c2cc(OC)c(OC)cc2OC)CC1,geom_drugs,True,batch1,-6.453765392303467,0.3066498637199402,0.3002862632274627,2.0325400829315186,3.174743890762329,1.1076703071594238,1.0,1.0,0.782608687877655,0.0,2.260345220565796,0.0,0.1244415491819381,3.6091251373291016,0.777506411075592,0.1297594010829925,1.0,0.0,0.0,7.0,26.0,5.0,4.0,0.0004166666767559,0.1566822379827499,-6.453765392303467
OILSUAOPHMBUFP-UHFFFAOYSA-N,OILSUAOPHMBUFP,Cn1cc(C2N3CC4(C)CN2CC(C)(C3)C4=O)c2ccccc21,geom_drugs,True,batch1,-4.865384578704834,0.2742148041725158,2.3308916091918945,3.591375827789306,2.2431914806365967,1.0465089082717896,1.0,1.0,0.739130437374115,1.0,2.0700433254241943,0.0,0.0707399547100067,1.940748691558838,0.8452215194702148,0.1051553785800933,1.0,0.0,0.0,12.0,30.0,3.0,1.0,0.0,0.1717024892568588,-4.865384578704834
OIQQJEDDLKTDHM-UHFFFAOYSA-N,OIQQJEDDLKTDHM,O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1,geom_drugs,True,batch1,-5.574979782104492,0.2766740620136261,3.841613531112671,3.9625048637390137,1.7182896137237549,1.0826666355133057,1.0,1.0,0.5652173757553101,0.0,2.259009838104248,0.0,0.0567669793963432,3.9584553241729736,0.0,0.1310941278934478,1.0,0.0,0.0,5.0,24.0,2.0,2.0,0.0,0.1687826514244079,-5.574979782104492
OIRYTYNNFYQRPA-UHFFFAOYSA-N,OIRYTYNNFYQRPA,N=C1C(c2nc3ccccc3s2)=C(O)CN1C1CCC(O)CC1,geom_drugs,True,batch1,-7.024132251739502,0.2429002225399017,0.7027807831764221,2.211435317993164,3.3838601112365723,1.0364731550216677,1.0,1.0,0.782608687877655,1.0,1.9986954927444456,0.0,0.0,7.066267490386963,0.0,0.0,0.9204447865486144,1.0,0.4180151522159576,10.0,17.0,4.0,2.0,0.2725333273410797,0.1775213181972503,-7.024132251739502
OISDIVFUZWLMMG-UHFFFAOYSA-N,OISDIVFUZWLMMG,O=[N+]([O-])c1ccc(NCCCO)c(S(=O)(=O)N2CCOCC2)c1,geom_drugs,True,batch1,-3.9696667194366455,0.2343693971633911,4.0117058753967285,4.572779655456543,1.3927476406097412,1.0412043333053589,0.966899275779724,0.6501182317733765,0.47826087474823,1.0,1.8131844997406008,0.0,0.0,7.543483734130859,0.0,0.0,0.2551726698875427,1.0,0.5271831750869751,10.0,14.0,4.0,3.0,0.4593333303928375,0.2061934322118759,-3.9696667194366455
OIVZGTZREZTGCT-UHFFFAOYSA-N,OIVZGTZREZTGCT,O=C1C(Nc2ccccc2)=C2CCCC=C2N1c1ccccc1,geom_drugs,True,batch1,-5.298562049865723,0.2441748231649398,3.910597085952759,4.230147838592529,1.2110373973846436,1.0123584270477295,0.998416543006897,0.7935730814933777,0.52173912525177,1.0,2.008695125579834,0.0,0.0,4.314635753631592,0.3155543506145477,0.0,0.7364799976348877,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.2205445915460586,-5.298562049865723
OIXAWEDXZJXISR-UHFFFAOYSA-N,OIXAWEDXZJXISR,CC(C(=O)Nc1ccccc1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-6.562836170196533,0.255446046590805,3.2721107006073,2.855667352676392,0.9759740829467772,1.0640860795974731,1.0,1.0,0.6086956262588501,1.0,1.7505468130111694,0.0,0.0306157916784286,4.906724452972412,0.15378138422966,0.1268354058265686,0.3435545265674591,0.0,0.0,8.0,25.0,3.0,3.0,0.0,0.1755520850419998,-6.562836170196533
OIYGGHWBGSHOEM-UHFFFAOYSA-N,OIYGGHWBGSHOEM,Cc1sc(NC(=O)c2ccco2)c(CN2CCC(C)CC2)c1C,geom_drugs,True,batch1,-4.926931381225586,0.2705550193786621,4.457116603851318,5.2670488357543945,2.792774677276612,1.1135483980178833,1.0,1.0,0.47826087474823,1.0,1.887057423591613,0.0,0.0666337013244628,3.689564943313599,0.0,0.1414966732263565,0.3101779818534851,0.0,0.0,5.0,25.0,1.0,1.0,0.0,0.2188435196876526,-4.926931381225586
OJBRATZILNJMRG-UHFFFAOYSA-N,OJBRATZILNJMRG,CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC,geom_drugs,True,batch1,-3.6412391662597656,0.2526297569274902,4.550540924072266,3.430852174758911,1.4570536613464355,1.0414910316467283,1.0,0.9232904314994812,0.47826087474823,0.0,2.1624295711517334,0.0,0.0,2.4249813556671143,0.2863823175430298,0.0,0.5845843553543091,0.0,0.0,12.0,19.0,2.0,2.0,0.3226666748523712,0.7119991183280945,-3.6412391662597656
OJORRYHFWWNJHO-UHFFFAOYSA-N,OJORRYHFWWNJHO,COCCN1CN=C(Nc2nc(C)c3ccc(C)cc3n2)NC1,geom_drugs,True,batch1,-3.656349182128906,0.2714691758155823,3.455291986465454,4.765990734100342,2.472859144210815,1.051240086555481,1.0,0.8017104268074036,0.6086956262588501,0.0,2.276780843734741,0.0,0.0428930819034576,3.6002063751220703,0.3227088749408722,0.0446454249322414,0.671973466873169,0.0,0.0,8.0,18.0,7.0,1.0,0.244499996304512,0.1395963877439499,-3.656349182128906
OJTKYAINSUZXFS-UHFFFAOYSA-N,OJTKYAINSUZXFS,OC(COC1CCCCC1)CN1CCN(c2ccccc2)CC1,geom_drugs,True,batch1,-6.478029251098633,0.2596859335899353,2.606172561645508,3.875391006469727,2.170050859451294,1.1544946432113647,1.0,1.0,0.5652173757553101,1.0,1.7708793878555298,0.0,0.043267372995615,4.1086907386779785,0.0,0.1063755378127098,0.656201958656311,0.0,0.0,7.0,27.0,2.0,2.0,0.0,0.2058853656053543,-6.478029251098633
OKDGOSIKJZJDTQ-UHFFFAOYSA-N,OKDGOSIKJZJDTQ,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(Br)c1,geom_drugs,True,batch1,-5.311839580535889,0.274455189704895,1.2896207571029663,1.3494399785995483,3.20914888381958,1.1052616834640503,1.0,0.9711086750030518,0.5652173757553101,0.0,2.2815372943878174,0.0,0.0528172403573989,4.27367639541626,0.0,0.1409182548522949,1.0,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1378795951604843,-5.311839580535889
OKEHZNQWEGKNBO-UHFFFAOYSA-N,OKEHZNQWEGKNBO,CCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,geom_drugs,True,batch1,-6.282154083251953,0.2994170784950256,3.063939094543457,4.087411403656006,1.7760565280914309,1.098265290260315,1.0,1.0,0.6521739363670349,1.0,1.9680523872375488,0.0,0.1302523612976074,2.580961942672729,0.3524163067340851,0.1433480829000473,1.0,0.0,0.0,5.0,27.0,1.0,2.0,0.0,0.351835548877716,-6.282154083251953
OKEVAIMMJGWKNB-UHFFFAOYSA-N,OKEVAIMMJGWKNB,CC(=O)c1cccc(NC(=S)NC(=O)c2ccc(C)cc2Cl)c1,geom_drugs,True,batch1,-5.105710983276367,0.2419850677251815,2.0077602863311768,3.128896951675415,2.563535690307617,1.0555986166000366,1.0,0.9289505481719972,0.6521739363670349,1.0,1.84584641456604,0.0,0.0,2.0666637420654297,0.0439850352704525,0.0,0.5716928243637085,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.1378850936889648,-5.105710983276367
OKIIETOODQKKJX-UHFFFAOYSA-N,OKIIETOODQKKJX,CC(C1CCN(Cc2nc(C3CC3)no2)CC1)N1CCOCC1,geom_drugs,True,batch1,-4.69748592376709,0.2911882996559143,3.0181405544281006,2.134289264678955,1.0212773084640503,1.128917574882507,1.0,1.0,0.6521739363670349,1.0,2.040539503097534,0.0,0.1128647699952125,3.3853609561920166,0.5999934077262878,0.1138384193181991,0.2474398910999298,0.0,0.0,9.0,22.0,4.0,4.0,0.0,0.1415952146053314,-4.69748592376709
OKIWVYPITFJCJI-UHFFFAOYSA-N,OKIWVYPITFJCJI,Cc1[nH]c2ccccc2c1C(=O)CN1CCC2(CC1)OCCO2,geom_drugs,True,batch1,-6.043922424316406,0.2423454821109771,0.4569443166255951,2.1067144870758057,3.187631130218506,1.047283172607422,1.0,1.0,0.782608687877655,1.0,1.9262580871582031,0.0,0.0,1.1634783744812012,0.7434905171394348,0.0,1.0,0.0,0.0,6.0,26.0,4.0,2.0,0.0,0.2331598252058029,-6.043922424316406
OKIYWMLNHNVFGG-UHFFFAOYSA-N,OKIYWMLNHNVFGG,CSc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1,geom_drugs,True,batch1,-5.493402004241943,0.2691056430339813,3.282958507537842,4.103445529937744,2.161018848419189,1.0899784564971924,1.0,1.0,0.5652173757553101,0.0,2.193431854248047,0.0,0.0403149649500846,4.603375434875488,0.0,0.1319252550601959,1.0,0.0,0.0,5.0,23.0,1.0,0.0,0.0,0.1335468143224716,-5.493402004241943
OKLINPZPAOUHLX-UHFFFAOYSA-N,OKLINPZPAOUHLX,COc1ccc(C(CNC(=O)c2cncc(Br)c2)N(C)C)cc1,geom_drugs,True,batch1,-5.987205505371094,0.2607702910900116,4.041232585906982,3.780672788619995,3.3914005756378174,1.10437273979187,1.0,1.0,0.52173912525177,2.0,1.809424877166748,0.0,0.0668200179934501,3.7118327617645264,0.2768105268478393,0.1426855325698852,0.6864827871322632,0.0,0.0,7.0,22.0,2.0,3.0,0.0,0.1558355689048767,-5.987205505371094
OKMGNOVOYCVMEK-UHFFFAOYSA-N,OKMGNOVOYCVMEK,CCCC[N+](CC#CCO)(CC#Cc1ccccc1)CCCC,geom_drugs,True,batch1,-4.868636131286621,0.2400563508272171,3.401594400405884,4.50855827331543,2.9635252952575684,1.206508994102478,1.0,1.0,0.6086956262588501,1.0,1.8540912866592407,0.0,0.0,2.0852365493774414,0.973956286907196,0.0,0.4408089816570282,1.0,0.932650864124298,11.0,31.0,2.0,2.0,0.0,0.2743566036224365,-4.868636131286621
OLALEGDVRAAJRH-UHFFFAOYSA-N,OLALEGDVRAAJRH,CCOc1cc(-c2noc(N)c2C#N)cc(OCC)c1OCC,geom_drugs,True,batch1,-4.817440509796143,0.2362614423036575,3.746336460113525,4.359148025512695,1.6641489267349243,1.0402294397354126,0.9342634677886964,0.6419808864593506,0.52173912525177,0.0,2.3565714359283447,0.0,0.0,0.9217154383659364,0.8581152558326721,0.0,1.0,1.0,0.4723697602748871,6.0,9.0,4.0,3.0,0.4145714342594147,0.1196977719664573,-4.817440509796143
OLBHDJKCJPNBIL-UHFFFAOYSA-N,OLBHDJKCJPNBIL,CNc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)cn1,geom_drugs,True,batch1,-4.674259662628174,0.2637742459774017,0.5422077178955078,2.082396984100342,3.348132610321045,1.0313692092895508,1.0,0.7935730814933777,0.6521739363670349,1.0,2.056753158569336,0.0,0.0457200296223163,3.408686876296997,0.397615522146225,0.046220526099205,0.6951726675033569,0.0,0.0,5.0,14.0,6.0,3.0,0.3386666774749756,0.1498416811227798,-4.674259662628174
OLYUUALFJDGASF-UHFFFAOYSA-N,OLYUUALFJDGASF,COc1ccccc1NC(=O)C1CCN(c2ncccn2)CC1,geom_drugs,True,batch1,-6.047206878662109,0.2531774342060089,2.6937663555145264,3.3652963638305664,1.6901702880859375,1.031741976737976,1.0,1.0,0.6521739363670349,0.0,2.1055405139923096,0.0,0.0,4.353500843048096,0.3305628597736358,0.0,0.7811055183410645,0.0,0.0,8.0,22.0,5.0,2.0,0.1020833328366279,0.2017232477664947,-6.047206878662109
OMAYCUIWRGLALI-UHFFFAOYSA-N,OMAYCUIWRGLALI,CCOc1ccc(N2C(=O)CN=C2Nc2ccccc2F)cc1,geom_drugs,True,batch1,-4.981537818908691,0.2462170124053955,3.9906623363494873,4.899302959442139,1.6121817827224731,0.986838698387146,0.9809125661849976,0.7445386648178101,0.52173912525177,1.0,2.097816467285156,0.0,0.0084387548267841,5.22002649307251,0.1715526431798935,0.0468105487525463,0.4643096923828125,0.0,0.0,4.0,13.0,3.0,0.0,0.0,0.1558210402727127,-4.981537818908691
OMHXOARBWUURCK-UHFFFAOYSA-N,OMHXOARBWUURCK,COc1ccc2[nH]c3c(NCCCOC(C)C)ncnc3c2c1,geom_drugs,True,batch1,-5.273593425750732,0.2419069409370422,3.6108570098876953,2.8375632762908936,0.4629521071910858,1.0575770139694214,1.0,0.8932783007621765,0.5652173757553101,1.0,1.870659351348877,0.0,0.0,3.7282803058624254,0.5319435000419617,0.0,1.0,0.0,0.0,10.0,16.0,3.0,4.0,0.100500002503395,0.1255419254302978,-5.273593425750732
OMIOBAGHVFHLMN-UHFFFAOYSA-N,OMIOBAGHVFHLMN,Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1,geom_drugs,True,batch1,-5.69566822052002,0.2812370061874389,2.405381917953491,3.348087787628174,2.9343276023864746,1.0657777786254885,1.0,1.0,0.6521739363670349,1.0,2.01468563079834,0.0,0.0880564749240875,4.490139961242676,0.334617406129837,0.1334989517927169,0.4509223103523254,0.0,0.0,7.0,20.0,5.0,3.0,0.0,0.1427718251943588,-5.69566822052002
OMLKGEBZMVVBTK-LTGZKZEYSA-N,OMLKGEBZMVVBTK,O=C(CNc1ccccc1Cl)N/N=C1\CCCc2ccccc21,geom_drugs,True,batch1,-4.847929000854492,0.2521623075008392,3.806563138961792,2.215506792068481,0.6824479699134827,1.0513548851013184,1.0,0.9970521926879884,0.52173912525177,0.0,2.118180751800537,0.0,0.0,4.440407752990723,0.7511149644851685,0.0,0.3565593063831329,1.0,0.908561110496521,11.0,20.0,2.0,1.0,0.0,0.2137094587087631,-4.847929000854492
OMQVHWFEZXQLEN-UHFFFAOYSA-N,OMQVHWFEZXQLEN,CC(NC(=S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,-6.8164896965026855,0.2402392923831939,3.695563793182373,4.702986717224121,3.372136354446411,1.1502509117126465,1.0,1.0,0.5652173757553101,1.0,1.956395149230957,0.0,0.0,5.9612321853637695,0.0,0.0,0.2648365497589111,0.0,0.0,9.0,31.0,1.0,0.0,0.0,0.2798237204551697,-6.8164896965026855
OMXRHTPSAQPQTD-UHFFFAOYSA-N,OMXRHTPSAQPQTD,Cc1sc2nc(SCC(=O)N(CCO)CCO)nc(N)c2c1C,geom_drugs,True,batch1,-6.158830165863037,0.2208378463983535,1.528394103050232,2.8794195652008057,3.026575803756714,1.0963727235794067,1.0,0.9970521926879884,0.739130437374115,3.0,1.7627193927764893,0.0,0.0,1.8417766094207764,0.3351284861564636,0.0,0.7135302424430847,0.0,0.0,7.0,20.0,6.0,4.0,0.7509999871253967,0.2180821001529693,-6.158830165863037
OMZIFCQZLJKMAQ-UHFFFAOYSA-N,OMZIFCQZLJKMAQ,N/C(=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1,geom_drugs,True,batch1,-5.130905628204346,0.2532668113708496,1.4299824237823486,2.791399478912353,3.3236451148986816,1.0052473545074463,1.0,0.8454599976539612,0.5652173757553101,1.0,2.041548252105713,0.0,0.0179238747805356,2.282827377319336,0.0728816390037536,0.0442379117012023,0.7048513293266296,0.0,0.0,1.0,15.0,4.0,2.0,0.4554285705089569,0.7976219058036804,-5.130905628204346
ONAMTNXCHHBGRJ-UHFFFAOYSA-N,ONAMTNXCHHBGRJ,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(F)cc1,geom_drugs,True,batch1,-6.375580310821533,0.2404678016901016,0.4740019142627716,1.6836767196655271,3.339207172393799,1.122121810913086,1.0,1.0,0.695652186870575,1.0,1.871554136276245,0.0,0.0,2.3998782634735107,0.0638039857149124,0.0,1.0,0.0,0.0,11.0,21.0,4.0,2.0,0.0,0.1534088402986526,-6.375580310821533
ONBXDFRLVYNXBM-OVCLIPMQSA-N,ONBXDFRLVYNXBM,CCOC(=O)Cc1csc(N/N=C/c2cccc([N+](=O)[O-])c2)n1,geom_drugs,True,batch1,-5.70956563949585,0.2454457581043243,0.5088267922401428,1.6435432434082031,3.081113815307617,1.0087168216705322,1.0,0.7676295638084412,0.5652173757553101,1.0,2.001443862915039,0.0,0.0012467899359762,6.591672897338867,0.1458083540201187,0.044237844645977,1.0,0.0,0.0,1.0,13.0,3.0,1.0,0.2919999957084656,0.1209836527705192,-5.70956563949585
ONEYBNZCJDSGNS-UHFFFAOYSA-N,ONEYBNZCJDSGNS,CCCc1[nH]nc2c1C(CCc1ccccc1)C(C#N)=C(N)O2,geom_drugs,True,batch1,-4.731883525848389,0.2450436502695083,4.078012466430664,4.068575382232666,0.8717215657234192,1.0490036010742188,0.9711086750030518,0.9711086750030518,0.4347825944423675,0.0,2.269707679748535,0.0,0.0,5.044597148895264,0.5872358083724976,0.0,1.0,0.0,0.0,5.0,19.0,0.0,2.0,0.0,0.1372306644916534,-4.731883525848389
ONEZDSQNKWYKMJ-UHFFFAOYSA-O,ONEZDSQNKWYKMJ,CN(C)c1cc[n+](CC(=O)Nc2ccccc2C(F)(F)F)cc1,geom_drugs,True,batch1,-6.948984146118164,0.2591108679771423,1.9698752164840696,3.1187779903411865,2.593412637710572,1.000114679336548,1.0,1.0,0.782608687877655,0.0,2.344877958297729,0.0,0.0075764381326735,1.8618561029434204,0.3771018981933594,0.0118544166907668,0.4948778748512268,0.0,0.0,7.0,23.0,3.0,1.0,0.0,0.4265154004096985,-6.948984146118164
ONJCLVDPIZTGEX-UHFFFAOYSA-N,ONJCLVDPIZTGEX,Cn1cc(CNC(=O)CC2C(=O)NCCN2CC(C)(C)C)cn1,geom_drugs,True,batch1,-6.27292537689209,0.2451611459255218,2.074808359146118,3.3485825061798096,2.076391220092773,1.1233261823654177,1.0,0.8454599976539612,0.695652186870575,1.0,1.7302579879760742,0.0,0.0104583417996764,5.676082134246826,0.1989926695823669,0.0968625620007515,0.4392316043376922,0.0,0.0,5.0,16.0,7.0,2.0,0.3210000097751617,0.1363261193037033,-6.27292537689209
ONQJIKRHRHYBER-UHFFFAOYSA-N,ONQJIKRHRHYBER,Cc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(Cl)cc2)c1,geom_drugs,True,batch1,-5.14857816696167,0.2325379848480224,3.052130699157715,1.7737988233566284,1.179021239280701,1.043297529220581,1.0,0.7935730814933777,0.5652173757553101,2.0,1.8435958623886108,0.0,0.0,5.240068435668945,0.7089809775352478,0.0,0.175956442952156,0.0,0.0,5.0,14.0,3.0,3.0,0.1023000031709671,0.1941205114126205,-5.14857816696167
ONWOSAXAHZGWBZ-UHFFFAOYSA-N,ONWOSAXAHZGWBZ,Cc1cccc(C)c1NC(=O)N1CCC(N2CCCCC2)CC1,geom_drugs,True,batch1,-5.720154285430908,0.2687132954597473,0.4591263830661773,1.6866440773010254,3.0961453914642334,1.138437271118164,1.0,1.0,0.739130437374115,0.0,2.193894386291504,0.0,0.0408773683011531,1.645873785018921,0.4812034964561462,0.0747690200805664,0.8336851000785828,0.0,0.0,9.0,28.0,4.0,3.0,0.0,0.142368733882904,-5.720154285430908
OOGAHNNWQMSGNQ-UHFFFAOYSA-N,OOGAHNNWQMSGNQ,CC1CCCCC1NC(=O)CN1C(=O)c2cccc(N)c2C1=O,geom_drugs,True,batch1,-6.915244102478027,0.2425066083669662,0.94674152135849,1.7034907341003418,3.184437990188598,1.0439282655715942,1.0,0.9410965442657472,0.739130437374115,1.0,1.8541568517684937,0.0,0.0,3.4154441356658936,0.0,0.0,0.1451262235641479,0.0,0.0,2.0,16.0,6.0,2.0,0.5416666865348816,0.15762360394001,-6.915244102478027
OOOCFQVGIYNZOJ-UHFFFAOYSA-N,OOOCFQVGIYNZOJ,O=C1CC(c2cccs2)Cc2nc(NCC3CCCO3)ncc21,geom_drugs,True,batch1,-5.876220703125,0.24253511428833,1.4478449821472168,2.773033380508423,2.721414804458618,1.043354868888855,1.0,0.9929835200309752,0.695652186870575,1.0,1.7453871965408323,0.0,0.0,4.269115447998047,0.0,0.0,0.1281688809394836,0.0,0.0,6.0,18.0,4.0,1.0,0.0548000000417232,0.3313718140125274,-5.876220703125
OOUULXLLFYCPDM-UHFFFAOYSA-N,OOUULXLLFYCPDM,CN(CC1COc2ccccc2O1)C(=S)Nc1ccccc1F,geom_drugs,True,batch1,-5.916978359222412,0.2431669533252716,2.6370983123779297,1.723859429359436,2.380213975906372,1.031913995742798,1.0,1.0,0.6521739363670349,1.0,1.9720706939697263,0.0,0.0,3.110640048980713,0.6938414573669434,0.0,0.3342449367046356,1.0,0.9862493872642516,12.0,23.0,4.0,4.0,0.0,0.2113886624574661,-5.916978359222412
OOYXRRKWZYZUIM-UHFFFAOYSA-N,OOYXRRKWZYZUIM,COC(=O)C1=C(C)N(C)C(=S)NC1c1ccc(OC)cc1OC,geom_drugs,True,batch1,-4.055243968963623,0.1503202617168426,5.951796531677246,5.121798038482666,-0.6028160452842712,1.0742079019546509,0.6353148818016052,0.3988208770751953,0.304347813129425,1.0,1.9384475946426392,0.0,0.0003114390710834,7.322395324707031,0.1993918120861053,0.0436032377183437,0.3684033751487732,0.0,0.0,3.0,8.0,2.0,3.0,0.0001666666648816,1.0,-4.055243968963623
OOZLGRFMKGSZOX-UHFFFAOYSA-N,OOZLGRFMKGSZOX,CCC1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21,geom_drugs,True,batch1,-4.170934677124023,0.1672852039337158,5.953941345214844,6.867469787597656,1.7009305953979492,1.0680429935455322,0.7429904341697693,0.4507078230381012,0.3478260934352875,2.0,1.8968925476074217,0.0,0.0,6.768548965454102,0.2656774818897247,0.0,0.0514282286167144,1.0,0.2847237288951874,5.0,10.0,4.0,2.0,0.2401333302259445,0.0984672531485557,-4.170934677124023
OPDRFNOUUAEXNH-UHFFFAOYSA-N,OPDRFNOUUAEXNH,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1,geom_drugs,True,batch1,-6.050499439239502,0.253031849861145,2.2362284660339355,1.8226957321166992,1.9689767360687256,1.0341792106628418,1.0,1.0,0.695652186870575,0.0,2.1153697967529297,0.0,0.0,2.4881603717803955,0.921165943145752,0.0,0.6082839369773865,0.0,0.0,7.0,21.0,5.0,3.0,0.3036110997200012,0.1509829759597778,-6.050499439239502
OPECAIAUVAIHJJ-UHFFFAOYSA-N,OPECAIAUVAIHJJ,CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1O,geom_drugs,True,batch1,-7.035688877105713,0.2428873479366302,3.548940658569336,4.193896770477295,1.822265625,1.0367025136947632,1.0,0.94516521692276,0.5652173757553101,1.0,1.7759464979171753,0.0,0.0,4.317335605621338,0.618158221244812,0.0,1.0,0.0,0.0,8.0,18.0,3.0,3.0,0.0179999992251396,0.4069364666938782,-7.035688877105713
OPIZDKQCAKWOCQ-UHFFFAOYSA-N,OPIZDKQCAKWOCQ,CC(C)c1ccc(NC2CCCN(C(=O)c3cccs3)C2)cc1,geom_drugs,True,batch1,-6.079686641693115,0.2504539787769317,3.57698941230774,4.526772975921631,2.577633857727051,1.1234121322631836,1.0,1.0,0.6086956262588501,0.0,2.276174306869507,0.0,0.0,1.693081021308899,0.3829676210880279,0.0,0.5967485308647156,0.0,0.0,3.0,22.0,3.0,2.0,0.0,0.2805569171905517,-6.079686641693115
OPJUPQQHZMVKBU-UHFFFAOYSA-N,OPJUPQQHZMVKBU,CCNC(=S)NC1CC2CCCC(C1)N2CCc1ccccc1,geom_drugs,True,batch1,-5.818850517272949,0.2689613997936249,0.6507357954978943,1.9749854803085327,3.344153881072998,1.1758853197097778,1.0,1.0,0.695652186870575,1.0,1.8925026655197144,0.0,0.0640786960721015,2.78100848197937,0.0120941260829567,0.1339072734117508,0.7412281632423401,0.0,0.0,13.0,29.0,3.0,3.0,0.0,0.1332253068685531,-5.818850517272949
OPRFOVGATCTVOC-IUCAKERBSA-O,OPRFOVGATCTVOC,[NH3+][C@@H](CO)c1nnc([C@H](CC(=O)O)NC(=O)C2CCNCC2)o1,geom_drugs,True,batch1,-6.627106189727783,0.2724753022193908,1.5666674375534058,0.5669266581535339,2.334952116012573,1.0471397638320925,1.0,0.9192217588424684,0.782608687877655,2.0,1.68386971950531,0.0,0.0891624763607978,1.8069227933883667,0.6000285744667053,0.1448395103216171,1.0,1.0,0.9975258708000184,15.0,17.0,8.0,6.0,1.0,0.2367643117904663,-6.627106189727783
OPSRNCXTLACAOH-UHFFFAOYSA-N,OPSRNCXTLACAOH,COc1cccc(CN2CCN(c3ncccn3)CC2)c1OC,geom_drugs,True,batch1,-5.790273189544678,0.2895854115486145,3.1843392848968506,3.2488784790039062,1.0584464073181152,1.0601003170013428,1.0,1.0,0.6086956262588501,0.0,2.1778035163879395,0.0,0.0839424580335617,3.835988759994507,0.4711187183856964,0.0928747653961181,0.8343873023986816,0.0,0.0,4.0,25.0,4.0,2.0,0.0,0.1302263885736465,-5.790273189544678
OPTYIAFJJVLXPF-UHFFFAOYSA-N,OPTYIAFJJVLXPF,CCC(C)n1c(O)c(C=NCCN2CCOCC2)c(=O)[nH]c1=S,geom_drugs,True,batch1,-6.2271728515625,0.2505653798580169,0.6061834096908569,1.3983893394470217,3.418188571929932,1.1138924360275269,1.0,0.8235852122306824,0.6086956262588501,0.0,2.143428325653076,0.0,0.0,2.852169752120972,0.0,0.0,0.6886570453643799,0.0,0.0,7.0,17.0,5.0,2.0,0.2720237970352173,0.1733550429344177,-6.2271728515625
OPZZXYMLNBDWDU-UHFFFAOYSA-N,OPZZXYMLNBDWDU,CCCC(C)C1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21,geom_drugs,True,batch1,-4.725559711456299,0.2288508862257003,4.512355804443359,4.665875911712647,1.174844741821289,1.0222508907318115,0.9353557229042052,0.7676295638084412,0.52173912525177,2.0,1.8628383874893188,0.0,0.024905439466238,4.844023704528809,0.3203101456165313,0.0489495322108268,0.7430465221405029,0.0,0.0,6.0,13.0,3.0,3.0,0.2924999892711639,0.1562957167625427,-4.725559711456299
OQABHGKNPDJRBB-UHFFFAOYSA-N,OQABHGKNPDJRBB,N#CNC(=Nc1ccccc1F)SCc1ccc(C(=O)O)cc1,geom_drugs,True,batch1,-6.044811248779297,0.2564240097999573,2.8445379734039307,2.0510168075561523,2.673269033432007,0.9933476448059082,1.0,0.8442438840866089,0.6086956262588501,0.0,2.426248788833618,0.0,0.0,2.3335626125335693,0.2266160696744918,0.0,0.8107210397720337,0.0,0.0,2.0,15.0,3.0,1.0,0.2547999918460846,0.3424396812915802,-6.044811248779297
OQDQZXPQRMYTFU-UHFFFAOYSA-N,OQDQZXPQRMYTFU,CC1(C)Cc2nc3sc(C(=O)NCCCO)c(N)c3cc2CO1,geom_drugs,True,batch1,-5.678856372833252,0.2416049242019653,1.3750591278076172,1.6212749481201172,2.684224367141724,1.0659785270690918,1.0,0.9151530861854552,0.695652186870575,1.0,1.765533447265625,0.0,0.0,3.1760900020599365,0.0,0.0,0.3528860211372375,1.0,0.3808165192604065,3.0,14.0,4.0,1.0,0.4163333475589752,0.1711605638265609,-5.678856372833252
OQEPYMBNMWCXFG-UHFFFAOYSA-N,OQEPYMBNMWCXFG,CN(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1Cl,geom_drugs,True,batch1,-6.106700897216797,0.2853353917598724,3.004272699356079,4.399380683898926,2.817772626876831,1.0607599020004272,1.0,0.9849061965942384,0.5652173757553101,2.0,1.9684425592422483,0.0,0.1189964041113853,2.872570753097534,0.7312768697738647,0.1222289279103279,1.0,0.0,0.0,4.0,19.0,3.0,2.0,0.0143999997526407,0.1812081187963485,-6.106700897216797
OQNDARUVIRHRPW-UHFFFAOYSA-N,OQNDARUVIRHRPW,COC(=O)C(Cc1c[nH]c2ccccc12)N1CCS(=O)(=O)CC1,geom_drugs,True,batch1,-5.357901096343994,0.2530868053436279,3.050420045852661,3.6626267433166495,1.701496958732605,1.0552544593811035,1.0,1.0,0.6086956262588501,0.0,2.2364184856414795,0.0,0.0024175040889531,6.2123541831970215,0.0,0.0467330925166606,0.4855553209781647,0.0,0.0,5.0,21.0,2.0,1.0,0.1081666648387909,0.1486133486032486,-5.357901096343994
OQTKAMAJCLTECL-UHFFFAOYSA-N,OQTKAMAJCLTECL,CC(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C,geom_drugs,True,batch1,-6.460181713104248,0.2409086376428604,1.6752307415008545,3.06314468383789,3.221876382827759,1.0939067602157593,1.0,1.0,0.6521739363670349,1.0,2.0196762084960938,0.0,5.3497307817451656e-05,8.558900833129883,0.0506976842880249,0.1403973549604416,0.5035324692726135,0.0,0.0,4.0,19.0,4.0,2.0,0.0,0.1672026813030243,-6.460181713104248
OQUMZLNFIRTXMY-UHFFFAOYSA-N,OQUMZLNFIRTXMY,CC1CCCCN1CCn1cnc2c([nH]c3ccccc32)c1=O,geom_drugs,True,batch1,-7.374471187591553,0.2999162971973419,0.245087057352066,1.6833584308624268,3.400928258895874,1.047168493270874,1.0,0.9929835200309752,0.695652186870575,1.0,2.087724208831787,0.0,0.1279232501983642,3.263956069946289,0.5448455810546875,0.1280541270971298,1.0,0.0,0.0,5.0,18.0,5.0,2.0,0.0,0.1457900702953338,-7.374471187591553
OQWYBMHNBITLBX-UHFFFAOYSA-N,OQWYBMHNBITLBX,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Cl)cc1,geom_drugs,True,batch1,-6.293396949768066,0.2419225722551345,2.006294250488281,2.9395744800567627,3.290863037109375,1.057175636291504,1.0,1.0,0.695652186870575,1.0,1.8448693752288816,0.0,0.0,4.826728820800781,0.2396554350852966,0.0,0.5309486389160156,0.0,0.0,6.0,21.0,4.0,3.0,0.0,0.1995041519403457,-6.293396949768066
ORAXWZJYFAYEQJ-UHFFFAOYSA-N,ORAXWZJYFAYEQJ,CN(CC(=O)NCCc1ccc(F)cc1)Cc1ccc(Br)cc1,geom_drugs,True,batch1,-4.9429473876953125,0.2406369894742965,0.8335403800010681,2.505352258682251,2.62503433227539,1.10864520072937,1.0,1.0,0.695652186870575,1.0,1.9267210960388184,0.0,0.0,2.3466906547546387,0.0488683730363845,0.0,0.6511078476905823,0.0,0.0,8.0,27.0,3.0,1.0,0.0,0.1610045433044433,-4.9429473876953125
ORDVWOCVTJTWBC-UHFFFAOYSA-N,ORDVWOCVTJTWBC,CCOP(=O)(OCC)C(Nc1ccccn1)c1ccc(F)cc1,geom_drugs,True,batch1,-3.9593443870544434,0.216832160949707,4.320590972900391,4.716032981872559,1.1460825204849243,1.076903223991394,0.8946895599365234,0.7457547783851624,0.4347825944423675,1.0,2.055453062057495,0.0,0.0041849035769701,5.980193138122559,0.3494029641151428,0.0289003085345029,0.7809005975723267,0.0,0.0,4.0,14.0,2.0,3.0,0.003000000026077,0.1135600209236145,-3.9593443870544434
ORHHRQAAGLBFFC-UHFFFAOYSA-N,ORHHRQAAGLBFFC,Cc1ccc(CCN2CC(C(=O)NCCN(C)C)CC2=O)cc1,geom_drugs,True,batch1,-6.045479774475098,0.24406798183918,1.1390049457550049,2.2019505500793457,3.2383334636688232,1.1365448236465454,1.0,1.0,0.739130437374115,1.0,1.9811029434204104,0.0,0.0082995314151048,6.165273666381836,0.0,0.1495392024517059,1.0,0.0,0.0,3.0,24.0,4.0,3.0,0.0,0.1925924867391586,-6.045479774475098
ORIZCCZZVRWLHU-UHFFFAOYSA-N,ORIZCCZZVRWLHU,COc1cc(C)c(Cl)cc1S(=O)(=O)NCCCN1CCOCC1,geom_drugs,True,batch1,-4.033861637115479,0.2772287428379059,1.3984373807907104,1.6130032539367676,3.102586507797241,1.1311827898025513,1.0,1.0,0.6521739363670349,1.0,1.7530982494354248,0.0,0.081889659166336,4.384412288665772,0.6601843237876892,0.1162892878055572,0.6100420355796814,0.0,0.0,10.0,21.0,4.0,2.0,0.0874444469809532,0.3914117217063904,-4.033861637115479
ORJGOUMNJNMVFR-UHFFFAOYSA-N,ORJGOUMNJNMVFR,COc1ccc(C(CNC(=O)CCc2ccsc2)N(C)C)cc1,geom_drugs,True,batch1,-5.621984958648682,0.253267765045166,3.894521474838257,4.72260856628418,3.403114318847656,1.1380071640014648,1.0,1.0,0.52173912525177,1.0,1.853243589401245,0.0,0.0287689063698053,5.111286640167236,0.0806972235441207,0.1434083729982376,1.0,0.0,0.0,4.0,21.0,2.0,3.0,0.0,0.1793925315141677,-5.621984958648682
ORKDRKWSOGIHNW-UHFFFAOYSA-N,ORKDRKWSOGIHNW,Cc1ccc(C2NC(c3ccc(C)cc3)C(C)C(=O)C2C)cc1,geom_drugs,True,batch1,-5.653006553649902,0.2941946685314178,4.104059219360352,3.6534676551818848,0.7705121636390686,1.1129462718963623,1.0,1.0,0.52173912525177,1.0,1.7519903182983398,0.0,0.1191487684845924,3.165416955947876,0.6742480993270874,0.1191844046115875,1.0,0.0,0.0,3.0,23.0,1.0,1.0,0.0,0.0796074271202087,-5.653006553649902
ORKHBYZUQKDOHF-INIZCTEOSA-N,ORKHBYZUQKDOHF,CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(C)CCC1=O,geom_drugs,True,batch1,-4.924384117126465,0.2889409363269806,3.278637170791626,4.108864784240723,2.4706859588623047,1.2195842266082764,1.0,1.0,0.6086956262588501,0.0,2.274137020111084,0.0,0.0864477232098579,2.0140058994293213,0.7824061512947083,0.1228771954774856,1.0,0.0,0.0,11.0,29.0,3.0,2.0,0.0,0.6489763855934143,-4.924384117126465
ORLARZUHOHSRIB-UHFFFAOYSA-N,ORLARZUHOHSRIB,CCCCCCC(=O)Nc1c2c(nc3ccccc13)N(C)CC2,geom_drugs,True,batch1,-4.804205417633057,0.2408267855644226,4.070895671844482,4.942502975463867,1.9975372552871704,1.0969749689102173,1.0,1.0,0.5652173757553101,1.0,2.0851593017578125,0.0,0.0,3.364954948425293,0.0,0.0,0.6408756971359253,0.0,0.0,12.0,26.0,2.0,1.0,0.0,0.1773282140493393,-4.804205417633057
ORLTVFDSQKMYPZ-UHFFFAOYSA-N,ORLTVFDSQKMYPZ,Cc1cccc(OCCNC(=S)NC(=O)c2cncc(Br)c2)c1,geom_drugs,True,batch1,-5.389161109924316,0.2411620020866394,4.0767011642456055,4.964263916015625,2.874995946884156,1.081318974494934,1.0,0.949233889579773,0.47826087474823,1.0,1.9594427347183228,0.0,0.0,7.89799690246582,0.0,0.0,0.650842547416687,0.0,0.0,5.0,20.0,2.0,1.0,0.0216666664928197,0.1636581122875213,-5.389161109924316
ORMHGBWKGUZWPN-UHFFFAOYSA-N,ORMHGBWKGUZWPN,CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N,geom_drugs,True,batch1,-4.987839221954346,0.2421375662088394,2.1063685417175293,3.257805585861206,2.1493570804595947,1.0519282817840576,1.0,0.8195165395736694,0.5652173757553101,1.0,1.8447134494781487,0.0,0.0,1.620055913925171,0.3809181749820709,0.0,0.7550914287567139,0.0,0.0,2.0,15.0,3.0,2.0,0.3724166750907898,0.1652974635362625,-4.987839221954346
ORODIZYHCJJQPX-UHFFFAOYSA-N,ORODIZYHCJJQPX,CCOc1ccc(CN(C)CC(=O)NCc2ccccc2)cc1,geom_drugs,True,batch1,-4.781981945037842,0.2406432032585144,3.9728174209594727,4.170700550079346,2.4753336906433105,1.108215093612671,1.0,1.0,0.5652173757553101,1.0,2.005497455596924,0.0,0.0,5.856459140777588,0.3798598945140838,0.0,0.122200921177864,0.0,0.0,5.0,23.0,2.0,2.0,0.0,0.1117009967565536,-4.781981945037842
ORTWNPYZBSUZHU-UHFFFAOYSA-N,ORTWNPYZBSUZHU,CC(=O)NC(NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl,geom_drugs,True,batch1,-5.389674663543701,0.2105872333049774,1.9054601192474363,3.536933422088623,2.623891592025757,1.112229347229004,1.0,0.7198113203048706,0.6086956262588501,4.0,1.803242921829224,0.0,0.0,3.3349504470825195,0.7111204862594604,0.0,0.6495731472969055,1.0,0.978510558605194,5.0,13.0,4.0,2.0,0.5078095197677612,0.3478435575962066,-5.389674663543701
OSIHLTHKUWUVDN-UHFFFAOYSA-O,OSIHLTHKUWUVDN,COC(=O)c1ccccc1OCCCC[NH+]1CC(C)OC(C)C1,geom_drugs,True,batch1,-5.141082763671875,0.2720320224761963,1.596044659614563,2.960777521133423,2.172114372253418,1.1360286474227903,1.0,1.0,0.782608687877655,0.0,2.2083077430725098,0.0,0.0482104755938053,2.4392547607421875,0.7859355211257935,0.0557155720889568,0.8295724391937256,0.0,0.0,6.0,29.0,4.0,4.0,0.0,0.5740710496902466,-5.141082763671875
OSKMCGGZIXNWFU-GZTJUZNOSA-N,OSKMCGGZIXNWFU,O=C(O)c1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1,geom_drugs,True,batch1,-4.596621036529541,0.2513238787651062,0.7875330448150635,2.2056632041931152,3.25597882270813,1.0751827955245972,1.0,0.8413913249969482,0.6086956262588501,0.0,2.1079251766204834,0.0,0.0,4.015402793884277,0.2858316898345947,0.0,0.5621187090873718,0.0,0.0,2.0,14.0,3.0,2.0,0.1870714277029037,0.1431695371866226,-4.596621036529541
OSVAJVAPXSNJPM-UHFFFAOYSA-N,OSVAJVAPXSNJPM,CC(O)CNc1nc2ccccc2n1CC(=O)NCC(F)(F)F,geom_drugs,True,batch1,-5.807738780975342,0.2371459454298019,3.356597900390625,4.211355686187744,1.8641010522842407,0.9873261451721193,1.0,0.9192217588424684,0.6521739363670349,2.0,1.6419363021850586,0.0,3.2350628316635266e-05,7.581414699554443,0.2610263228416443,0.0078555811196565,0.5328104496002197,0.0,0.0,6.0,17.0,5.0,4.0,0.2663888931274414,0.1323803514242172,-5.807738780975342
OSXRNLMMTUAVLN-UHFFFAOYSA-N,OSXRNLMMTUAVLN,Cc1ccc(NC(=S)NCC(C)CSc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,-4.98271369934082,0.2368240356445312,4.407648086547852,5.1477131843566895,2.7383480072021484,1.1690609455108645,0.946696639060974,0.7716982960700989,0.4347825944423675,0.0,2.162076950073242,0.0,0.0,4.786818981170654,0.1945817768573761,0.0,0.7199533581733704,0.0,0.0,5.0,15.0,1.0,2.0,0.0,0.3295246064662933,-4.98271369934082
OSYJXEWNKBBMFG-UHFFFAOYSA-N,OSYJXEWNKBBMFG,O=[N+]([O-])c1ccccc1NCCNS(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch1,-5.339883327484131,0.2433473765850067,2.88311505317688,4.342607975006104,2.355608940124512,1.0290179252624512,1.0,0.7976417541503906,0.5652173757553101,1.0,2.018216371536255,0.0,0.0,1.5444581508636477,0.4723324775695801,0.0,1.0,0.0,0.0,6.0,15.0,5.0,1.0,0.4921428561210632,0.1947294473648071,-5.339883327484131
OTBKUZGIJRQXGG-UHFFFAOYSA-N,OTBKUZGIJRQXGG,CC1=C(C(=O)NCc2ccccc2)C(c2cccs2)NC(=S)N1,geom_drugs,True,batch1,-5.202208995819092,0.2415878474712371,2.218956232070923,3.447587251663208,2.2848823070526123,1.0664945840835571,1.0,1.0,0.739130437374115,1.0,1.895096778869629,0.0,0.0,2.9426183700561523,0.5860129594802856,0.0,0.4035844206809997,0.0,0.0,10.0,24.0,4.0,3.0,0.0,0.5117963552474976,-5.202208995819092
OTBQCMBSAUADIS-UHFFFAOYSA-N,OTBQCMBSAUADIS,Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1,geom_drugs,True,batch1,-6.108901977539063,0.2147252410650253,4.022210121154785,4.262683868408203,1.366813898086548,1.1207168102264404,0.9369677901268004,0.8495286703109741,0.3913043439388275,2.0,1.8048336505889893,0.0,0.0,6.249395370483398,0.4260462522506714,0.0,0.7821608781814575,0.0,0.0,7.0,18.0,1.0,1.0,0.0328888893127441,0.1491664052009582,-6.108901977539063
OTFMGZXEKITZRM-UHFFFAOYSA-N,OTFMGZXEKITZRM,O=C(O)CC(c1cccc(C(F)(F)F)c1)N1CCS(=O)(=O)CC1,geom_drugs,True,batch1,-2.72886061668396,0.2758220434188843,4.652532577514648,4.232381820678711,0.1784563511610031,1.004960536956787,1.0,0.7757669687271118,0.47826087474823,0.0,2.3943207263946533,0.0,0.0457645840942859,4.217319011688232,0.7035677433013916,0.0592784062027931,1.0,0.0,0.0,2.0,17.0,3.0,1.0,0.1467999964952469,0.1474874466657638,-2.72886061668396
OTKUTGIVEREJLL-UHFFFAOYSA-N,OTKUTGIVEREJLL,CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1,geom_drugs,True,batch1,-5.058413028717041,0.2521012723445892,4.36946439743042,5.130709171295166,1.9595657587051392,1.0540502071380615,1.0,0.9670400023460388,0.52173912525177,0.0,2.1353249549865723,0.0,0.0001180126346298,8.2695951461792,0.1939267367124557,0.1456755250692367,0.6151760816574097,0.0,0.0,3.0,17.0,1.0,2.0,0.0,0.15769824385643,-5.058413028717041
OTLZFLBYSVSFMC-UHFFFAOYSA-N,OTLZFLBYSVSFMC,COC(=O)c1sc(N2CCN(Cc3ccccc3)CC2)nc1N,geom_drugs,True,batch1,-5.572555065155029,0.2575055658817291,0.8568819165229797,1.8138744831085205,3.126973867416382,1.0629104375839231,1.0,0.8973469734191895,0.6521739363670349,1.0,1.7767672538757324,0.0,0.0351016074419021,2.313983201980591,0.0,0.0854260101914405,0.3591827750205993,0.0,0.0,9.0,18.0,5.0,4.0,0.1623611152172088,0.1126669347286224,-5.572555065155029
OTPUAQIJMOJQBS-UHFFFAOYSA-N,OTPUAQIJMOJQBS,CC(NC(=S)Nc1ccc(OC(F)F)cc1)c1ccc(F)cc1,geom_drugs,True,batch1,-4.040402412414551,0.245873287320137,0.930107831954956,2.5936241149902344,2.7992608547210693,1.012616515159607,1.0,0.9670400023460388,0.6521739363670349,1.0,1.917542815208435,0.0,0.0029426203109323,4.829114437103272,0.4127570986747741,0.0057133408263325,0.4107048213481903,0.0,0.0,7.0,17.0,3.0,3.0,0.0,0.7522403597831726,-4.040402412414551
OTRXTFIVXJNQHL-UHFFFAOYSA-N,OTRXTFIVXJNQHL,CC(C)C(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl,geom_drugs,True,batch1,-6.122830390930176,0.1748247146606445,4.557267189025879,5.286244869232178,1.3725781440734863,1.0967742204666138,0.8076708316802979,0.7461751699447632,0.47826087474823,3.0,1.8857989311218264,0.0,0.004614561330527,2.4261982440948486,0.0,0.0107194110751152,0.2607502937316894,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.349294364452362,-6.122830390930176
OTUKGIWQURYYMZ-LICLKQGHSA-N,OTUKGIWQURYYMZ,COc1ccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc1,geom_drugs,True,batch1,-4.360093593597412,0.2327350527048111,4.928205966949463,4.8243818283081055,1.6277445554733276,1.0199283361434937,0.9150460958480836,0.7976417541503906,0.4347825944423675,0.0,2.16170072555542,0.0,0.0,5.526041030883789,0.4067012369632721,0.0,1.0,0.0,0.0,6.0,16.0,2.0,4.0,0.1274999976158142,0.384109616279602,-4.360093593597412
OTVQXBLDWXLWOE-UHFFFAOYSA-N,OTVQXBLDWXLWOE,COc1ccc(NC(=S)NC(=O)Cc2ccccc2)c(OC)c1,geom_drugs,True,batch1,-5.307339191436768,0.2420024126768112,2.1541078090667725,3.4872756004333496,2.073185920715332,1.0551685094833374,1.0,0.8195165395736694,0.6521739363670349,1.0,1.8948677778244016,0.0,0.0,4.294625282287598,0.4372096061706543,0.0,0.3061908781528473,0.0,0.0,8.0,15.0,5.0,4.0,0.0,0.2140600532293319,-5.307339191436768
OUIDHMRCLSZNME-UHFFFAOYSA-N,OUIDHMRCLSZNME,CC(C)(c1ccccc1)c1ccc(OCCN2CCCC2)cc1,geom_drugs,True,batch1,-5.432738304138184,0.304343968629837,1.0224775075912476,2.621159553527832,2.67342472076416,1.1364014148712158,1.0,1.0,0.739130437374115,0.0,2.124823570251465,0.0,0.1200214102864265,4.002490520477295,0.6522061228752136,0.1409870386123657,0.2910570502281189,0.0,0.0,10.0,32.0,2.0,2.0,0.0,0.1825063675642013,-5.432738304138184
OUKJIRGKKCUSMK-UHFFFAOYSA-N,OUKJIRGKKCUSMK,Cn1cc(Br)c(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)n1,geom_drugs,True,batch1,-3.428518533706665,0.2174473702907562,5.202498435974121,3.6935765743255615,0.7251611351966858,1.040688157081604,0.8591036200523376,0.5463443398475647,0.4347825944423675,0.0,2.461422920227051,0.0,0.0,2.750491142272949,0.0,0.0,0.733841061592102,1.0,0.8846979737281799,8.0,10.0,3.0,2.0,0.3694374859333038,0.1302678436040878,-3.428518533706665
OUNXSNMMJZPTQG-UHFFFAOYSA-N,OUNXSNMMJZPTQG,CC(C)CCNC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1,geom_drugs,True,batch1,-5.159273624420166,0.2408501058816909,3.98662781715393,2.639829397201538,1.0378172397613523,1.0957132577896118,1.0,1.0,0.52173912525177,1.0,1.8816734552383425,0.0,0.0,5.832822322845459,0.7642773985862732,0.0,0.7697485685348511,1.0,0.4257822036743164,7.0,27.0,2.0,2.0,0.1535000056028366,0.1510807573795318,-5.159273624420166
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OUUCBUSQKUBASB-UHFFFAOYSA-N,OUUCBUSQKUBASB,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch1,-4.648890495300293,0.1904690861701965,5.117825984954834,4.899017810821533,0.2634360194206238,1.062537670135498,0.7949843406677246,0.6460495591163635,0.3913043439388275,1.0,1.7178653478622437,0.0,0.0,4.919727802276611,0.4029100239276886,0.0,0.7108460068702698,0.0,0.0,2.0,11.0,2.0,1.0,0.0,0.2356985062360763,-4.648890495300293
OUXCSIKILUPUKX-UHFFFAOYSA-N,OUXCSIKILUPUKX,Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(Cl)cn1,geom_drugs,True,batch1,-4.3339152336120605,0.2517568171024322,0.6262036561965942,1.6920859813690186,3.122389554977417,1.061591386795044,1.0,0.7676295638084412,0.6521739363670349,0.0,2.2958292961120605,0.0,0.0,2.425625801086426,0.9846453070640564,0.0,0.3605638742446899,0.0,0.0,3.0,13.0,5.0,3.0,0.054166667163372,0.1475800275802612,-4.3339152336120605
OUZBNNBITRTXGC-UHFFFAOYSA-N,OUZBNNBITRTXGC,Cc1ccccc1CNC(=O)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch1,-5.236140251159668,0.2417342066764831,3.6236860752105713,4.835920333862305,2.334254503250122,1.062222242355347,1.0,0.9970521926879884,0.52173912525177,1.0,2.029409170150757,0.0,0.0,4.13203763961792,0.3238374292850494,0.0,0.3851253092288971,0.0,0.0,6.0,20.0,2.0,0.0,0.0,0.1874450147151947,-5.236140251159668
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OVAHVZUSXIJWHE-UHFFFAOYSA-N,OVAHVZUSXIJWHE,CN(NC(=O)c1ccccc1Cl)c1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch1,-5.595734596252441,0.262768805027008,1.258093237876892,2.931947708129883,2.377429246902466,0.9836272597312928,1.0,1.0,0.739130437374115,0.0,2.1058363914489746,0.0,0.0114908032119274,3.596759796142578,0.5866365432739258,0.0119520360603928,0.446429967880249,0.0,0.0,9.0,18.0,4.0,0.0,0.0,0.3093492984771728,-5.595734596252441
OVBADZUBJQQZFR-UHFFFAOYSA-N,OVBADZUBJQQZFR,CCOC(=O)NC1(NCc2ccccc2)Oc2ccccc2O1,geom_drugs,True,batch1,-5.569916248321533,0.2322840839624405,4.289467811584473,4.669277191162109,1.5018492937088013,1.0109820365905762,0.9888078570365906,0.8454599976539612,0.47826087474823,2.0,1.8902490139007568,0.0,0.0008775066817179,6.513282775878906,0.0724238157272338,0.0273013710975646,0.3806886970996856,0.0,0.0,3.0,16.0,2.0,1.0,0.0489999987185001,0.1643384248018264,-5.569916248321533
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OVQZQYQEMFSWAC-XYOKQWHBSA-N,OVQZQYQEMFSWAC,C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch1,-5.188388824462891,0.2422768622636795,3.475776433944702,3.1687111854553223,1.1663230657577517,1.048774242401123,1.0,0.94516521692276,0.5652173757553101,1.0,2.0485999584198,0.0,0.0,2.3284382820129395,0.6495616436004639,0.0,0.7659451961517334,0.0,0.0,7.0,18.0,3.0,2.0,0.0,0.1566625833511352,-5.188388824462891
OVUQMJCKZUEUHO-UHFFFAOYSA-N,OVUQMJCKZUEUHO,CCCN1CCN(CCCNC(=S)Nc2ccc(F)cc2)CC1,geom_drugs,True,batch1,-5.06178092956543,0.2914002537727356,0.6025369167327881,1.9329813718795776,3.248110055923462,1.1607455015182495,1.0,1.0,0.6521739363670349,0.0,2.1920933723449707,0.0,0.0915901958942413,4.237078666687012,0.6675682663917542,0.1198459714651107,0.2508038878440857,0.0,0.0,15.0,24.0,4.0,2.0,0.0,0.2916801571846008,-5.06178092956543
OWALJILDGUWVSG-UHFFFAOYSA-N,OWALJILDGUWVSG,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccco1,geom_drugs,True,batch1,-4.164700984954834,0.1736021190881729,5.211723327636719,6.0322265625,2.25960922241211,1.0298207998275757,0.7212225794792175,0.5722878575325012,0.3478260934352875,1.0,1.9359469413757324,0.0,0.0,8.246963500976562,0.0,0.0,0.2024339586496353,0.0,0.0,4.0,11.0,2.0,2.0,0.0374444462358951,0.1510066241025924,-4.164700984954834
OWDUKYZZXKSFOO-UHFFFAOYSA-N,OWDUKYZZXKSFOO,c1ccc2c(c1)C(=NC1CCCCC1)NC2=NC1CCCCC1,geom_drugs,True,batch1,-5.390787601470947,0.1999113857746124,4.8297319412231445,4.983807563781738,0.96487957239151,1.1127455234527588,0.8428025841712952,0.6938678622245789,0.4347825944423675,2.0,1.895894885063172,0.0,0.0191785898059606,4.985548496246338,0.2764959633350372,0.0851136818528175,0.7899208068847656,0.0,0.0,2.0,12.0,2.0,1.0,0.0,0.2663334310054779,-5.390787601470947
OWFZDMNTXFSBGZ-UHFFFAOYSA-N,OWFZDMNTXFSBGZ,COCc1[nH]nc2c1C(c1c(F)cccc1Cl)C(C#N)=C(N)O2,geom_drugs,True,batch1,-2.350501775741577,0.1518496572971344,5.920310497283936,5.989372730255127,0.5012043714523315,0.9730179309844972,0.5710717439651489,0.5710717439651489,0.304347813129425,0.0,2.341837406158448,0.0,0.0,7.644163608551025,0.3291099071502685,0.0,0.5738798379898071,0.0,0.0,5.0,10.0,0.0,1.0,0.0,0.1577513068914413,-2.350501775741577
OWKZMPVHIVLZEX-OAQYLSRUSA-N,OWKZMPVHIVLZEX,C=C(C)[C@@H]1CC=C(CN2CCN(Cc3ccccc3)CC2)CC1,geom_drugs,True,batch1,-5.16756534576416,0.2607340514659881,3.459438800811768,4.559366226196289,3.34949803352356,1.173505425453186,1.0,1.0,0.5652173757553101,0.0,2.258264780044556,0.0,0.0235559400171041,4.911742687225342,0.0,0.0980071872472763,0.6681433916091919,0.0,0.0,11.0,31.0,1.0,0.0,0.0,0.1556009501218795,-5.16756534576416
OWKZMPVHIVLZEX-UHFFFAOYSA-N,OWKZMPVHIVLZEX,C=C(C)C1CC=C(CN2CCN(Cc3ccccc3)CC2)CC1,geom_drugs,True,batch1,-5.23184871673584,0.293024867773056,3.767428398132324,3.85699462890625,1.746283769607544,1.1735340356826782,1.0,1.0,0.5652173757553101,0.0,2.3363308906555176,0.0,0.0953135341405868,3.991389513015747,0.5913183093070984,0.1114689484238624,1.0,0.0,0.0,8.0,26.0,2.0,1.0,0.0,0.1238357722759246,-5.23184871673584
OWLXVRYRDSZRJB-UHFFFAOYSA-N,OWLXVRYRDSZRJB,COc1cc2c(cc1OC)C(COc1ccc(F)cc1)NCC2,geom_drugs,True,batch1,-5.45166540145874,0.3132912218570709,3.444443702697754,4.738426208496094,2.7676801681518555,1.036272406578064,1.0,1.0,0.5652173757553101,0.0,2.251566171646118,0.0,0.1341770589351654,3.132821798324585,0.6158915758132935,0.1343285292387008,1.0,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.1379843801259994,-5.45166540145874
OWODGFDXSCAERM-UHFFFAOYSA-N,OWODGFDXSCAERM,O=S(=O)(NC1CCCCC1NCc1ccco1)c1ccccc1,geom_drugs,True,batch1,-4.668036460876465,0.1931112557649612,4.954638481140137,4.531249046325684,0.4756763875484466,1.0814623832702637,0.6678174138069153,0.4985260963439941,0.304347813129425,1.0,1.918844103813172,0.0,0.0777743756771087,4.481324195861816,0.314059317111969,0.1172443032264709,1.0,0.0,0.0,5.0,10.0,2.0,2.0,0.0755999982357025,0.283592939376831,-4.668036460876465
OWSXQQAOXOHXIA-UHFFFAOYSA-N,OWSXQQAOXOHXIA,CC(C)(C)OC(=O)NNC1CC(=O)N(c2ccccc2F)C1=O,geom_drugs,True,batch1,-7.31363582611084,0.2467283606529235,1.5932637453079224,2.84644627571106,3.235788106918335,1.0134193897247314,1.0,0.991767406463623,0.782608687877655,1.0,1.881542921066284,0.0,0.0049906726926565,5.635495662689209,0.1311294585466385,0.043975293636322,0.670707106590271,0.0,0.0,3.0,17.0,6.0,0.0,0.3962857127189636,0.2201474457979202,-7.31363582611084
OWXJWCRSKDYQMF-UHFFFAOYSA-N,OWXJWCRSKDYQMF,CCN1CCSc2ccc(C(=O)NCc3ccccc3Br)cc21,geom_drugs,True,batch1,-6.217771053314209,0.2505788505077362,4.465435981750488,5.193902492523193,3.3425633907318115,1.1128602027893066,1.0,1.0,0.52173912525177,0.0,2.1100542545318604,0.0,0.0,6.039506912231445,0.1636702865362167,0.0,0.6118578314781189,0.0,0.0,7.0,22.0,1.0,2.0,0.0,0.278798371553421,-6.217771053314209
OXSJZCABCYZGKM-UHFFFAOYSA-N,OXSJZCABCYZGKM,O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(N2CCCCC2)CC1,geom_drugs,True,batch1,-5.84590482711792,0.2736024260520935,0.7126813530921936,2.06864070892334,3.056424379348755,1.1296343803405762,1.0,1.0,0.695652186870575,1.0,1.8378032445907595,0.0,0.0737999081611633,2.8870532512664795,0.6069976091384888,0.0756291225552558,1.0,0.0,0.0,3.0,23.0,4.0,3.0,0.0,0.1278943121433258,-5.84590482711792
OXVQORLPGKNNFZ-UHFFFAOYSA-O,OXVQORLPGKNNFZ,CCCCN(C(=O)c1ccc(Cl)cc1)C1CC2CCC(C1)[NH+]2C,geom_drugs,True,batch1,-7.240156650543213,0.2518514096736908,0.8222991228103638,2.4904699325561523,2.9182934761047363,1.1594265699386597,1.0,1.0,0.8260869383811951,0.0,2.1809604167938232,0.0,0.0036901680286973,6.599282264709473,0.1658009737730026,0.1326348036527633,0.3621984720230102,0.0,0.0,14.0,38.0,2.0,1.0,0.0,0.3175300657749176,-7.240156650543213
OXZZAFVXXKCGJQ-UHFFFAOYSA-N,OXZZAFVXXKCGJQ,CCC(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)O,geom_drugs,True,batch1,-5.374170303344727,0.2475055456161499,2.364202976226806,3.4052271842956543,2.815826892852783,0.9843440651893616,1.0,0.7457547783851624,0.739130437374115,1.0,1.974867939949036,0.0,0.0,5.682918548583984,0.2329643964767456,0.0,0.7405145764350891,0.0,0.0,6.0,14.0,8.0,4.0,1.0,0.2158078998327255,-5.374170303344727
OYAJGXDSVFXBGY-UHFFFAOYSA-N,OYAJGXDSVFXBGY,CCOc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1,geom_drugs,True,batch1,-5.218469142913818,0.2536937892436981,2.590009450912476,1.746116280555725,2.281111240386963,1.0442436933517456,1.0,1.0,0.6521739363670349,0.0,2.237825870513916,0.0,0.0026727486401796,7.186824798583984,0.7738555669784546,0.14213827252388,0.2286990582942962,0.0,0.0,7.0,20.0,3.0,3.0,0.0460833348333835,0.3407286405563354,-5.218469142913818
OYBMWAADGKMVPE-UHFFFAOYSA-O,OYBMWAADGKMVPE,CC1CCC(C(C)C)C(OC(=O)C[n+]2cccc(C(N)=O)c2)C1,geom_drugs,True,batch1,-6.013275146484375,0.2482908219099044,1.7314002513885498,1.7212225198745728,2.638261556625366,1.129749059677124,1.0,0.9970521926879884,0.6086956262588501,1.0,1.7367216348648071,0.0,0.0175542626529932,2.2568838596343994,0.2476793676614761,0.0438515916466712,1.0,0.0,0.0,6.0,20.0,4.0,2.0,0.1769333332777023,0.130810335278511,-6.013275146484375
OYCCRLOXRRVOJL-UHFFFAOYSA-N,OYCCRLOXRRVOJL,Cc1ccc(C(C(=O)NC2CCCC2)N2CCCC(C)C2)cc1,geom_drugs,True,batch1,-5.585858345031738,0.2572442889213562,4.492890357971191,4.882025241851807,1.0724304914474487,1.162093162536621,0.9588425755500792,0.8973469734191895,0.4347825944423675,4.0,1.8083864450454712,0.0,0.1274557262659073,3.154153823852539,0.7357074618339539,0.1275227218866348,1.0,0.0,0.0,8.0,18.0,1.0,1.0,0.0,0.1643184721469879,-5.585858345031738
OYIJAAHWFPOJPJ-UHFFFAOYSA-O,OYIJAAHWFPOJPJ,CC(C)CC[NH2+]CC(=O)NC(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-5.009739398956299,0.215999960899353,4.480935096740723,4.484676837921143,0.5882283449172974,1.146236538887024,0.9328991174697876,0.8454599976539612,0.4347825944423675,2.0,1.8619557619094849,0.0,0.0055806310847401,6.759209156036377,0.3021155297756195,0.132461816072464,1.0,0.0,0.0,8.0,16.0,1.0,2.0,0.0,0.1987541764974594,-5.009739398956299
OYJOSFJSKYYMCI-UHFFFAOYSA-N,OYJOSFJSKYYMCI,Cc1cc(C)c2c(CN3CCN(CCO)CC3)cc(=O)oc2c1,geom_drugs,True,batch1,-5.068709850311279,0.2710533440113067,3.733230590820313,3.4568963050842285,0.8828997015953064,1.0842437744140625,1.0,1.0,0.52173912525177,1.0,2.040764570236206,0.0,0.0665822774171829,3.888207912445069,0.580768883228302,0.0749518573284149,1.0,0.0,0.0,5.0,24.0,3.0,3.0,0.0,0.1723599880933761,-5.068709850311279
OYLPKGZBRBVFJL-UHFFFAOYSA-N,OYLPKGZBRBVFJL,Cc1cc(C)cc(NC(=O)C2CCCN(c3ncccn3)C2)c1,geom_drugs,True,batch1,-5.394010066986084,0.2417912185192108,4.339646816253662,4.427031993865967,1.6738075017929075,1.0606451034545898,1.0,0.949233889579773,0.52173912525177,1.0,1.745799899101257,0.0,0.0,5.476100921630859,0.313937097787857,0.0,0.5633410811424255,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.2654816210269928,-5.394010066986084
OYQLDEOOMWFNNP-UHFFFAOYSA-N,OYQLDEOOMWFNNP,Cn1c(O)c(C=NCCCNC2CCCCC2)c(=O)n(C)c1=O,geom_drugs,True,batch1,-4.9931416511535645,0.2606513500213623,3.390486478805542,3.936972379684448,3.2984654903411865,1.1033117771148682,1.0,0.7976417541503906,0.6086956262588501,0.0,2.1106982231140137,0.0,0.022073796018958,4.672862529754639,0.0,0.0759343579411506,0.7136458158493042,0.0,0.0,6.0,16.0,6.0,1.0,0.408857136964798,0.2826111018657684,-4.9931416511535645
OYQQLKFEWLFMGJ-UHFFFAOYSA-N,OYQQLKFEWLFMGJ,Cn1cc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)cn1,geom_drugs,True,batch1,-6.002285003662109,0.2557238042354584,3.736856698989868,4.22501802444458,1.9739059209823608,1.1237562894821167,1.0,1.0,0.52173912525177,1.0,1.936440110206604,0.0,0.0339409820735454,4.035240650177002,0.0,0.0808161720633506,0.1311465352773666,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.2223627865314483,-6.002285003662109
OYQXFOCKMWBHCC-UHFFFAOYSA-O,OYQXFOCKMWBHCC,CC(CCc1ccccc1)[NH2+]CC(O)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,-6.41260290145874,0.2529852986335754,2.438955545425415,3.617389678955078,2.482067346572876,1.0899784564971924,1.0,1.0,0.6086956262588501,1.0,2.075575113296509,0.0,0.0267142169177532,5.032981872558594,0.0328431390225887,0.1237543821334838,0.1356611251831054,0.0,0.0,8.0,28.0,1.0,2.0,0.066600002348423,0.1813630312681198,-6.41260290145874
OYQZZXAGZPQPQW-UHFFFAOYSA-N,OYQZZXAGZPQPQW,O=C1C2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1,geom_drugs,True,batch1,-7.303188800811768,0.2768510580062866,2.229804515838623,1.8811657428741453,3.037641763687134,1.120258092880249,1.0,1.0,0.6086956262588501,1.0,1.8282802104949951,0.0,0.0808058232069015,2.928025484085083,0.5483642220497131,0.0823140293359756,0.6989156007766724,0.0,0.0,12.0,27.0,4.0,2.0,0.0698095262050628,0.8022587299346924,-7.303188800811768
OYWLTGBVNNFOOS-UHFFFAOYSA-N,OYWLTGBVNNFOOS,CCN(CC)CCNC(=O)C(=O)Nc1ccc(C(=O)OC)cc1,geom_drugs,True,batch1,-5.264535427093506,0.2432575821876526,2.960821390151977,3.4836580753326416,3.1208202838897705,1.0939067602157593,1.0,0.8195165395736694,0.5652173757553101,2.0,1.843629002571106,0.0,0.0274955853819847,3.829737901687622,0.0,0.0607225447893142,0.5408225655555725,0.0,0.0,0.0,15.0,4.0,3.0,0.2641904652118683,0.2024402767419815,-5.264535427093506
OYXBTROOZNGONX-UHFFFAOYSA-N,OYXBTROOZNGONX,COc1ccc(Nc2nc(N)nc(CN3CCOCC3)n2)cc1,geom_drugs,True,batch1,-5.251758098602295,0.2571666836738586,2.1870486736297607,2.0351550579071045,3.2027368545532227,1.0266953706741333,1.0,0.9670400023460388,0.695652186870575,1.0,1.9316511154174805,0.0,0.0303737111389637,5.662689685821533,0.5820862650871277,0.13835009932518,0.2495295256376266,0.0,0.0,3.0,17.0,5.0,3.0,0.4002083241939544,0.0789636522531509,-5.251758098602295
OYZZCWPTOMESCN-DEDYPNTBSA-N,OYZZCWPTOMESCN,CN(C)c1ccc(/C=N/NC(=O)C2CC2c2ccccc2)cc1,geom_drugs,True,batch1,-4.957578659057617,0.2326154857873916,1.283309817314148,2.826500177383423,2.835397720336914,1.070795655250549,0.92465478181839,0.7198113203048706,0.47826087474823,0.0,2.1801390647888184,0.0,0.0,4.327773571014404,0.0,0.0,0.1492559909820556,0.0,0.0,3.0,13.0,3.0,1.0,0.0,0.1446413099765777,-4.957578659057617
OZBVSYYKCCEARZ-UHFFFAOYSA-N,OZBVSYYKCCEARZ,Cc1ccc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1C,geom_drugs,True,batch1,-5.890176773071289,0.250323086977005,1.909905910491944,3.066821813583374,2.263120651245117,1.137835144996643,1.0,1.0,0.739130437374115,0.0,2.233872175216675,0.0,0.0,1.826101779937744,0.1584208458662033,0.0,1.0,0.0,0.0,8.0,28.0,5.0,1.0,0.0,0.1866193562746048,-5.890176773071289
OZLFWGFNBXLDCI-UHFFFAOYSA-O,OZLFWGFNBXLDCI,OC(Cc1ccccc1)(c1ccccc1)C1C[NH+]2CCC1CC2,geom_drugs,True,batch1,-5.2224884033203125,0.2842028439044952,3.418180465698242,4.189465522766113,1.876370906829834,1.1071254014968872,1.0,1.0,0.6086956262588501,0.0,2.1834070682525635,0.0,0.0745413899421691,3.4224658012390137,0.0,0.150938794016838,0.3607650101184845,0.0,0.0,8.0,27.0,2.0,1.0,0.0,0.1760179251432418,-5.2224884033203125
OZLWXARWTNHBRK-UHFFFAOYSA-N,OZLWXARWTNHBRK,CCCNNC(=O)C(O)(c1cccc(C)c1)c1cccc(C)c1,geom_drugs,True,batch1,-5.000999450683594,0.2406382262706756,4.382025241851807,4.584282875061035,1.144247055053711,1.1085591316223145,1.0,0.94516521692276,0.47826087474823,1.0,1.944656252861023,0.0,0.0,5.889039516448975,0.0811231806874275,0.0,0.4279728531837463,0.0,0.0,5.0,18.0,1.0,1.0,0.0056666666641831,0.1654378026723861,-5.000999450683594
OZOMQRBLCMDCEG-VIZOYTHASA-M,OZOMQRBLCMDCEG,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C([O-])=N1,geom_drugs,True,batch1,-5.544407367706299,0.2805859744548797,3.579290866851806,3.369457960128784,0.8182790279388428,0.9079282879829408,1.0,0.6938678622245789,0.6086956262588501,1.0,2.008633613586426,0.0,0.0361514426767826,2.20582914352417,0.2149700075387954,0.0462846681475639,0.3163031935691833,1.0,0.3854562640190124,7.0,12.0,6.0,1.0,0.7152222394943237,0.1600419282913208,-5.544407367706299
OZPCIOGSFDQCFG-UHFFFAOYSA-N,OZPCIOGSFDQCFG,O=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1cccnc1,geom_drugs,True,batch1,-6.470402717590332,0.2439755350351333,3.0483715534210205,4.546741008758545,2.358685255050659,0.956616461277008,1.0,0.845880389213562,0.6521739363670349,2.0,1.887356877326965,0.0,0.0047267843037843,2.3668603897094727,0.11215490847826,0.0112449899315834,0.4727947115898132,0.0,0.0,8.0,14.0,3.0,1.0,0.0604999996721744,0.7944821715354919,-6.470402717590332
OZPHDJLTNSKESF-QGOAFFKASA-N,OZPHDJLTNSKESF,O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccccc1,geom_drugs,True,batch1,-4.868020057678223,0.1904489248991012,4.946733474731445,5.123222827911377,2.3904178142547607,1.073548436164856,0.7949843406677246,0.6719930768013,0.3913043439388275,1.0,1.983708143234253,0.0,0.0007390003884211,6.906394958496094,0.1318580359220504,0.0458342283964157,0.2276245355606079,0.0,0.0,5.0,13.0,2.0,1.0,0.1096666678786277,0.1272153407335281,-4.868020057678223
OZXSHTMBOWLQET-ZDUSSCGKSA-O,OZXSHTMBOWLQET,CCN(CC)C(=O)CSc1nnc([C@@H]([NH3+])Cc2ccccc2)o1,geom_drugs,True,batch1,-5.176879405975342,0.2474786043167114,1.277697205543518,2.765937566757202,2.6799845695495605,1.1177921295166016,1.0,0.9192217588424684,0.739130437374115,1.0,2.090686082839966,0.0,0.0154701666906476,5.773534297943115,0.0,0.1620379090309143,0.1344932466745376,0.0,0.0,6.0,17.0,6.0,2.0,0.4478333294391632,0.1651087552309036,-5.176879405975342
PAFPTCPQYCVUPC-UHFFFAOYSA-O,PAFPTCPQYCVUPC,CC[NH+](CC)C(C)C(=O)NCC1(c2ccccc2)CCOCC1,geom_drugs,True,batch1,-4.733925819396973,0.2591375410556793,3.2324604988098145,3.713203430175781,1.6650850772857666,1.1811039447784424,1.0,1.0,0.52173912525177,0.0,2.324420690536499,0.0,0.0200608316808938,0.5962982177734375,0.9576997756958008,0.1092441082000732,1.0,0.0,0.0,9.0,26.0,3.0,2.0,0.0,0.1380145847797393,-4.733925819396973
PANABARNZMYIGH-UHFFFAOYSA-N,PANABARNZMYIGH,CC(C)(C)NC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,geom_drugs,True,batch1,-6.187604904174805,0.2529692351818084,1.601193904876709,2.5326578617095947,3.182934522628784,1.1052329540252686,1.0,1.0,0.6521739363670349,0.0,2.132500648498535,0.0,0.005069691222161,5.608456134796143,0.2589340209960937,0.0432325005531311,0.605416476726532,0.0,0.0,2.0,21.0,3.0,1.0,0.0,0.1621426790952682,-6.187604904174805
PANAMIIQWIICPH-UHFFFAOYSA-N,PANAMIIQWIICPH,Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1,geom_drugs,True,batch1,-5.570608615875244,0.2554918527603149,2.325437068939209,3.768157958984375,2.3046040534973145,1.08464515209198,1.0,0.949233889579773,0.695652186870575,0.0,2.3118066787719727,0.0,0.0097998473793268,5.675265789031982,0.0,0.0906720608472824,0.4494885206222534,0.0,0.0,5.0,20.0,6.0,1.0,0.0,0.1222914978861808,-5.570608615875244
PASTUVBEEKISLU-UHFFFAOYSA-N,PASTUVBEEKISLU,COc1ccc(N2CCN(C(=O)C3=NNC(=O)CC3)CC2)cc1,geom_drugs,True,batch1,-6.598445415496826,0.2532320320606231,1.156491756439209,1.953429818153381,3.383495330810547,1.030853033065796,1.0,1.0,0.695652186870575,0.0,2.135938882827759,0.0,0.0,2.961911678314209,0.5953940749168396,0.0,0.5354087948799133,0.0,0.0,4.0,23.0,4.0,2.0,0.135619044303894,0.1867493391036987,-6.598445415496826
PATQZWQCQOLOBF-UHFFFAOYSA-O,PATQZWQCQOLOBF,CC(C)(C)c1ccccc1OCCOCC[NH+]1CCCCCC1,geom_drugs,True,batch1,-3.724095344543457,0.2911579012870788,1.312046766281128,2.5876336097717285,2.9565396308898926,1.2134766578674316,1.0,1.0,0.5652173757553101,0.0,2.2964534759521484,0.0,0.0913583040237426,2.188494920730591,0.4497284293174743,0.117987036705017,1.0,0.0,0.0,10.0,25.0,3.0,3.0,0.0,0.1314790397882461,-3.724095344543457
PAVSCTNUWWGUDS-UHFFFAOYSA-N,PAVSCTNUWWGUDS,Cc1cccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)c1,geom_drugs,True,batch1,-5.4625115394592285,0.2814259231090545,3.087363004684448,3.891743659973145,1.6324857473373413,1.068387150764465,1.0,0.949233889579773,0.695652186870575,2.0,1.8053895235061648,0.0,0.1108873486518859,2.2938361167907715,0.7926883101463318,0.1361555755138397,1.0,0.0,0.0,6.0,20.0,7.0,3.0,0.3866666555404663,0.0687785074114799,-5.4625115394592285
PBEOUVYZLMDXFY-UHFFFAOYSA-N,PBEOUVYZLMDXFY,COc1cc(NC(=S)Nc2cccc(Cl)c2Cl)c(OC)cc1Cl,geom_drugs,True,batch1,-5.12131404876709,0.2509723603725433,3.0644540786743164,3.653207778930664,1.4970602989196775,1.089577078819275,1.0,0.8430428504943848,0.5652173757553101,0.0,2.163618564605713,0.0,0.0,3.8169798851013184,0.2652230262756347,0.0,1.0,0.0,0.0,5.0,13.0,2.0,3.0,0.0,0.1431920677423477,-5.12131404876709
PBHKJSOWRRAFSG-UHFFFAOYSA-N,PBHKJSOWRRAFSG,O=C(NCc1ccccc1)N1CCN(c2ccccc2F)CC1,geom_drugs,True,batch1,-6.865178108215332,0.2561332583427429,2.581648349761963,3.618390083312988,2.662372589111328,1.0376200675964355,1.0,1.0,0.695652186870575,1.0,1.983094573020935,0.0,0.0295487456023693,4.418511867523193,0.3675781786441803,0.0428297966718673,0.65481036901474,0.0,0.0,7.0,24.0,4.0,3.0,0.0,0.1487263441085815,-6.865178108215332
PBKVPOKFBXFTPE-UHFFFAOYSA-N,PBKVPOKFBXFTPE,CCCOc1ccc(C(=O)NCC(c2ccco2)N(C)C)cc1,geom_drugs,True,batch1,-5.390333652496338,0.3046060502529144,0.6344974040985107,1.3436294794082642,3.312779664993286,1.1065232753753662,1.0,0.9929835200309752,0.6086956262588501,0.0,2.296516180038452,0.0,0.1198618412017822,2.490248918533325,0.9429606795310974,0.1359485387802124,1.0,1.0,0.6960539221763611,11.0,18.0,3.0,3.0,0.0,0.1704307347536087,-5.390333652496338
PCAUXQNXCAPRIA-UHFFFAOYSA-N,PCAUXQNXCAPRIA,CN(C)c1cccc(C(=O)OCC(=O)Nc2ccccc2Cl)c1,geom_drugs,True,batch1,-4.795650482177734,0.2611649930477142,0.795635998249054,2.0302035808563232,2.854308605194092,1.044960618019104,1.0,0.9929835200309752,0.6521739363670349,0.0,2.244199752807617,0.0,0.0193533040583133,2.305830955505371,0.0,0.0472708977758884,0.8811797499656677,0.0,0.0,3.0,18.0,4.0,3.0,0.0,0.1266981661319732,-4.795650482177734
PCEJUSXAMGFALJ-UHFFFAOYSA-O,PCEJUSXAMGFALJ,C[NH+](CC(O)COc1ccc2ccccc2c1)C1CCCCC1,geom_drugs,True,batch1,-6.602770805358887,0.2508138120174408,2.6105949878692627,3.523798704147339,2.2326672077178955,1.1309820413589478,1.0,1.0,0.6521739363670349,1.0,2.051460266113281,0.0,0.0231857877224683,5.701465129852295,0.3507892787456512,0.110816016793251,0.5333017110824585,0.0,0.0,4.0,25.0,2.0,2.0,0.0,0.3832958936691284,-6.602770805358887
PCJQEMPEWPDVAB-UHFFFAOYSA-N,PCJQEMPEWPDVAB,O=S(=O)(NCCNc1nccc(C(F)(F)F)n1)c1ccccc1,geom_drugs,True,batch1,-5.799361705780029,0.2111909687519073,4.097890377044678,5.176661968231201,2.5411617755889893,0.9743655920028688,0.8828438520431519,0.6724134087562561,0.52173912525177,2.0,1.7501777410507202,0.0,0.0035540042445063,1.763539433479309,0.2920885682106018,0.0119064096361398,0.3983310163021087,0.0,0.0,3.0,12.0,3.0,1.0,0.199833333492279,0.7083256840705872,-5.799361705780029
PCKPNNCZCZLAGY-UHFFFAOYSA-N,PCKPNNCZCZLAGY,Cc1ccc(S(=O)(=O)NNC(=S)Nc2cccc(C)c2C)cc1,geom_drugs,True,batch1,-5.256185054779053,0.2508220672607422,4.3890461921691895,4.870713710784912,3.1124212741851807,1.0972329378128052,1.0,0.8973469734191895,0.47826087474823,0.0,2.295354127883911,0.0,0.0,7.757922172546387,0.1947361379861831,0.0,0.15753173828125,0.0,0.0,8.0,18.0,1.0,1.0,0.0340999998152256,0.1810714304447174,-5.256185054779053
PCLQLSXWUMPBCA-HXFVUSARSA-N,PCLQLSXWUMPBCA,C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)C(N)Cc1ccccc1,geom_drugs,True,batch1,-5.743150234222412,0.2832473516464233,3.704915046691896,4.30053186416626,1.836576461791992,1.108702540397644,1.0,1.0,0.6086956262588501,1.0,2.053779602050781,0.0,0.0946915745735168,4.53461217880249,0.7132246494293213,0.147809237241745,1.0,1.0,0.4960468113422394,10.0,23.0,2.0,2.0,0.054666668176651,0.0931788980960846,-5.743150234222412
PCMKXACBKLWXOV-UHFFFAOYSA-O,PCMKXACBKLWXOV,COc1ccc(C[NH2+]Cc2ccc(C(F)(F)F)cc2)cc1OC,geom_drugs,True,batch1,-5.220810890197754,0.2670679986476898,3.372142791748047,3.610740900039673,1.1217294931411743,1.0309103727340698,1.0,1.0,0.6086956262588501,0.0,2.156463384628296,0.0,0.0307544711977243,5.291044235229492,0.364598661661148,0.0917577296495437,0.9849095344543456,0.0,0.0,10.0,24.0,3.0,3.0,0.0,0.1443895101547241,-5.220810890197754
PCMMQMFENUQHNL-UHFFFAOYSA-O,PCMMQMFENUQHNL,COC(=O)c1ccc(OCCCC[NH+]2CC(C)OC(C)C2)cc1,geom_drugs,True,batch1,-4.653846263885498,0.2566147148609161,1.6191800832748413,2.004652976989746,2.4330074787139893,1.143283128738403,1.0,1.0,0.5652173757553101,1.0,1.9252547025680544,0.0,0.0362916737794876,2.57177996635437,0.0,0.080109991133213,1.0,0.0,0.0,8.0,23.0,2.0,3.0,0.0,0.1335718631744384,-4.653846263885498
PCQABWWQGCRNHZ-UHFFFAOYSA-N,PCQABWWQGCRNHZ,Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nncc1=O,geom_drugs,True,batch1,-4.738286018371582,0.2496213763952255,1.5279881954193115,1.0281847715377808,2.7405595779418945,0.9695197343826294,1.0,0.6938678622245789,0.6521739363670349,1.0,1.9383491277694704,0.0,0.0,4.920580387115479,0.2222018539905548,0.0,0.7603092193603516,0.0,0.0,5.0,12.0,6.0,4.0,0.6817777752876282,0.3267372548580169,-4.738286018371582
PCXLBFJAJPIVSE-UHFFFAOYSA-N,PCXLBFJAJPIVSE,CN1CCN(c2ccc([N+](=O)[O-])c(Sc3ccccn3)c2)CC1,geom_drugs,True,batch1,-6.1634368896484375,0.3067189753055572,3.117877960205078,2.7567529678344727,2.9807891845703125,1.0484588146209717,1.0,1.0,0.6086956262588501,0.0,2.181758403778076,0.0,0.1209505498409271,2.468445539474488,0.7506491541862488,0.1382653564214706,1.0,0.0,0.0,7.0,25.0,3.0,2.0,0.0209166668355464,0.2403779327869415,-6.1634368896484375
PCZHTJNPPCHGQF-UHFFFAOYSA-N,PCZHTJNPPCHGQF,O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2,geom_drugs,True,batch1,-4.954214572906494,0.2921984493732452,3.107232093811035,2.561279773712158,1.5724838972091677,1.0258351564407349,1.0,1.0,0.6521739363670349,0.0,2.1518445014953613,0.0,0.0858721062541008,3.1547558307647705,0.4267610311508178,0.085916057229042,0.0884598046541214,0.0,0.0,9.0,21.0,2.0,4.0,0.0194000005722045,0.1854882091283798,-4.954214572906494
PDNYMQLPOPTWSS-FXBPSFAMSA-N,PDNYMQLPOPTWSS,O=C(NCCCNCc1ccccc1)/C(=N\O)c1ccccc1,geom_drugs,True,batch1,-6.163111686706543,0.2358320951461792,3.512080192565918,4.109155654907227,3.0466089248657227,1.0734050273895264,1.0,0.8454599976539612,0.5652173757553101,2.0,1.7158880233764648,0.0,0.0099058980122208,6.073545455932617,0.0,0.1561150401830673,0.8820783495903015,0.0,0.0,3.0,15.0,4.0,2.0,0.1829333305358886,0.3733384013175964,-6.163111686706543
PDOCBJADCWMDGL-UHFFFAOYSA-N,PDOCBJADCWMDGL,CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1,geom_drugs,True,batch1,-6.40903902053833,0.2976891100406647,2.753227472305298,1.8628863096237185,1.815161228179932,1.0827813148498535,1.0,1.0,0.695652186870575,1.0,1.7169148921966553,0.0,0.125695452094078,3.733131885528565,0.458619624376297,0.1349520236253738,0.7091849446296692,0.0,0.0,5.0,24.0,5.0,3.0,0.0,0.1672119945287704,-6.40903902053833
PDYBCZFHAAOLDH-LDADJPATSA-N,PDYBCZFHAAOLDH,CN(C)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1,geom_drugs,True,batch1,-5.6951189041137695,0.2406812757253646,4.665516376495361,5.075932502746582,1.980548977851868,1.1056630611419678,1.0,0.8754721879959106,0.52173912525177,1.0,1.6910514831542969,0.0,0.0,5.019301414489746,0.2517048120498657,0.0,0.7046099305152893,0.0,0.0,4.0,19.0,4.0,0.0,0.0,0.1524941623210907,-5.6951189041137695
PECZKQINEFYEBA-UHFFFAOYSA-N,PECZKQINEFYEBA,CC(NCc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(F)cc1,geom_drugs,True,batch1,-5.429929733276367,0.245339348912239,3.894309759140015,5.081382751464844,2.378316879272461,1.0905519723892212,1.0,0.8495286703109741,0.52173912525177,1.0,2.0710906982421875,0.0,0.0097498353570699,5.999198913574219,0.0,0.1382793486118316,0.8828957676887512,0.0,0.0,7.0,17.0,3.0,1.0,0.0,0.232946828007698,-5.429929733276367
PENCMASKPQGGQO-UHFFFAOYSA-N,PENCMASKPQGGQO,CCN(CC)CCCNC(=O)CC1Sc2ccccc2NC1=O,geom_drugs,True,batch1,-6.15092134475708,0.2790820300579071,1.2352732419967651,2.684365510940552,2.556267738342285,1.1393262147903442,1.0,1.0,0.739130437374115,1.0,1.989801049232483,0.0,0.0861561223864555,3.7716939449310303,0.3463097214698791,0.0934914126992225,0.2911987900733948,0.0,0.0,9.0,24.0,5.0,3.0,0.0240000002086162,0.236046627163887,-6.15092134475708
PENXACNWTATTNQ-UHFFFAOYSA-O,PENXACNWTATTNQ,C=CCc1ccc(OCC(O)C[NH+]2CCCCC2C)c(OC)c1,geom_drugs,True,batch1,-5.892824649810791,0.2522919774055481,2.9325616359710693,2.737526655197144,1.7189997434616089,1.1669390201568604,1.0,1.0,0.5652173757553101,1.0,1.619890809059143,0.0,0.02696412242949,5.472097396850586,0.332220047712326,0.0980143323540687,0.3448558747768402,0.0,0.0,7.0,24.0,2.0,4.0,0.0,0.1786024272441864,-5.892824649810791
PEPHTTIVBNCUPL-UHFFFAOYSA-N,PEPHTTIVBNCUPL,Cc1cccc(NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1,geom_drugs,True,batch1,-4.844189167022705,0.2117349207401275,4.887885093688965,4.25393533706665,0.3691906332969665,1.1224086284637451,0.885080873966217,0.7976417541503906,0.3913043439388275,1.0,1.94951331615448,0.0,0.0,5.890021800994873,0.4291774928569793,0.0,0.6741558909416199,0.0,0.0,7.0,16.0,1.0,2.0,0.0,0.202596977353096,-4.844189167022705
PEUHJIGXQYBZNM-UHFFFAOYSA-N,PEUHJIGXQYBZNM,Cc1ccc(CNS(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1,geom_drugs,True,batch1,-5.961766719818115,0.2557965517044067,3.7854278087615967,2.621718168258667,1.7165056467056274,1.0270394086837769,0.9985835552215576,0.8235852122306824,0.4347825944423675,0.0,2.127333879470825,0.0,0.0059441984631121,6.025085926055908,0.7344449162483215,0.0437150858342647,0.8243051767349243,0.0,0.0,8.0,17.0,1.0,1.0,0.1170625016093254,0.1704274863004684,-5.961766719818115
PFECLVYMQFPSHP-UHFFFAOYSA-N,PFECLVYMQFPSHP,O=[N+]([O-])c1ccc(N(CCO)Cc2ccccc2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-5.795722007751465,0.2471454739570617,4.202560424804688,4.418148040771484,1.3028796911239624,0.9872114658355712,1.0,0.9711086750030518,0.47826087474823,1.0,1.6872470378875732,0.0,0.0,4.8495917320251465,0.5299390554428101,0.0,1.0,0.0,0.0,5.0,19.0,1.0,1.0,0.1036458313465118,0.1538549959659576,-5.795722007751465
PFIKZTWOPCEMSN-UHFFFAOYSA-N,PFIKZTWOPCEMSN,S=C(NCC1CCCO1)N1CCN(Cc2ccccc2Cl)CC1,geom_drugs,True,batch1,-6.4835524559021,0.2977035343647003,3.319830656051636,4.0542497634887695,3.3295705318450928,1.147727608680725,1.0,1.0,0.6086956262588501,1.0,1.96454918384552,0.0,0.1276645213365554,2.7759692668914795,0.6494914293289185,0.1335340440273285,1.0,0.0,0.0,2.0,26.0,2.0,1.0,0.0,0.1672363430261612,-6.4835524559021
PFJIDPCLYPRILH-UHFFFAOYSA-N,PFJIDPCLYPRILH,CCc1ccccc1NCC(=O)Nc1ccccc1C(=O)OC,geom_drugs,True,batch1,-5.089154243469238,0.2427648156881332,3.90061092376709,4.06444263458252,1.00790536403656,1.04931902885437,1.0,1.0,0.5652173757553101,1.0,1.886245608329773,0.0,0.0011390635045245,7.0589799880981445,0.3779230415821075,0.0471407584846019,0.3893678784370422,0.0,0.0,7.0,21.0,3.0,3.0,0.0742999985814094,0.2297812104225158,-5.089154243469238
PFOFZGNHVJJPRT-UHFFFAOYSA-N,PFOFZGNHVJJPRT,O=C1C2CCCN2C(c2ccc(Cl)c(Cl)c2)N1c1ccccn1,geom_drugs,True,batch1,-4.555478096008301,0.2055713236331939,4.18811559677124,4.549868583679199,1.491700530052185,1.0338351726531982,0.8211680054664612,0.7952245473861694,0.3913043439388275,1.0,2.0567126274108887,0.0,0.0160606335848569,5.652552127838135,0.0,0.1444988250732422,0.839872419834137,0.0,0.0,5.0,13.0,0.0,0.0,0.0,0.1625123172998428,-4.555478096008301
PFVRSUIRLIOBGD-XDHOZWIPSA-N,PFVRSUIRLIOBGD,Cc1cccc(OCC(=O)N/N=C/c2ccc(N(C)C)cc2)c1,geom_drugs,True,batch1,-4.646525859832764,0.2514526546001434,2.2320868968963623,3.0053722858428955,2.1742351055145264,1.0707670450210571,1.0,0.7457547783851624,0.52173912525177,0.0,2.138335704803467,0.0,0.0,5.124614238739014,0.0,0.0,0.2190475165843963,0.0,0.0,4.0,14.0,4.0,1.0,0.0,0.1720871776342392,-4.646525859832764
PFYUQGIMEQOMHQ-UHFFFAOYSA-N,PFYUQGIMEQOMHQ,COc1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1,geom_drugs,True,batch1,-4.927872657775879,0.2417311519384384,2.286184549331665,3.0729851722717285,1.7943483591079712,1.0623081922531128,1.0,0.6938678622245789,0.6086956262588501,1.0,1.814953684806824,0.0,0.0,3.305338144302368,0.6735950708389282,0.0,0.7048966288566589,1.0,0.9838364124298096,10.0,12.0,4.0,2.0,0.371666669845581,0.374643474817276,-4.927872657775879
PGEWHDJMWOXAAJ-UHFFFAOYSA-N,PGEWHDJMWOXAAJ,Cc1nc(N2CCc3ccccc3C2)[nH]c(=O)c1CCC(C)C,geom_drugs,True,batch1,-6.240636348724365,0.2407979220151901,3.235991954803467,4.103134632110596,2.958218097686768,1.0985805988311768,1.0,0.9970521926879884,0.5652173757553101,1.0,1.9348106384277344,0.0,0.0,6.675374507904053,0.0,0.0,0.4792944490909576,0.0,0.0,3.0,20.0,3.0,0.0,0.0,0.172948881983757,-6.240636348724365
PGFLQNHHQGSNRQ-UHFFFAOYSA-N,PGFLQNHHQGSNRQ,Nc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1-c1ccccc1,geom_drugs,True,batch1,-5.96809196472168,0.2527092099189758,2.3318166732788086,2.2428009510040283,2.387324094772339,1.0399713516235352,1.0,0.9670400023460388,0.695652186870575,0.0,2.3380908966064453,0.0,0.0,1.471122145652771,0.6213349103927612,0.0,0.8090495467185974,1.0,0.5224457383155823,4.0,16.0,4.0,3.0,0.3564444482326507,0.1501899659633636,-5.96809196472168
PGIUGRRIANVBPE-UHFFFAOYSA-N,PGIUGRRIANVBPE,COc1ccc(C2CC(=O)C=C(NCc3ccccc3)C2)cc1,geom_drugs,True,batch1,-6.468826770782471,0.2316434532403946,3.1709816455841064,4.325775623321533,2.5811550617218018,1.0648314952850342,1.0,1.0,0.6086956262588501,2.0,1.7937451601028442,0.0,0.0,4.701056957244873,0.5347499847412109,0.0,1.0,0.0,0.0,6.0,23.0,1.0,3.0,0.0,0.1503225713968277,-6.468826770782471
PGLJDRQMKJTKDP-UHFFFAOYSA-N,PGLJDRQMKJTKDP,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1cccc(O)c1,geom_drugs,True,batch1,-6.256690502166748,0.2560199201107025,3.3460633754730225,4.04310417175293,1.818209171295166,0.9970465898513794,1.0,0.7935730814933777,0.6086956262588501,0.0,2.120208501815796,0.0,0.0,7.378582954406738,0.0,0.0,1.0,0.0,0.0,6.0,14.0,4.0,1.0,0.3689523935317993,0.2034763097763061,-6.256690502166748
PGMCFMCOMHTKCN-UHFFFAOYSA-N,PGMCFMCOMHTKCN,Cc1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1,geom_drugs,True,batch1,-5.70883321762085,0.2417807281017303,1.8314504623413088,1.6493955850601196,2.084814071655273,1.060931921005249,1.0,1.0,0.695652186870575,1.0,2.041358709335327,0.0,0.0,2.733961582183838,0.6545335650444031,0.0,0.856107771396637,0.0,0.0,10.0,22.0,5.0,2.0,0.0,0.2174336612224578,-5.70883321762085
PGOFEELMHBRVSD-UHFFFAOYSA-N,PGOFEELMHBRVSD,Fc1ccc(C2CCCCN2Cc2nc(CC3CC3)no2)cc1,geom_drugs,True,batch1,-4.707624435424805,0.2968709170818329,3.638730764389038,3.6779165267944336,0.8798115849494934,1.0635411739349363,1.0,0.9014156460762024,0.52173912525177,0.0,2.282678365707397,0.0,0.1004069447517395,3.7560458183288574,0.5163027048110962,0.1084759086370468,1.0,0.0,0.0,9.0,20.0,4.0,1.0,0.0,0.1573540121316909,-4.707624435424805
PGPASFGJCYIOTC-UHFFFAOYSA-N,PGPASFGJCYIOTC,O=C(CN1CCNCC1)Nc1ccc(Oc2ccccc2)cc1,geom_drugs,True,batch1,-5.612537860870361,0.2915583848953247,1.7625691890716553,2.804861545562744,3.375927925109864,1.0521290302276611,1.0,1.0,0.6521739363670349,0.0,2.3653311729431152,0.0,0.0876209288835525,4.675164222717285,0.7270530462265015,0.1509648710489273,0.0321225188672542,0.0,0.0,10.0,26.0,3.0,2.0,0.0,0.4014964997768402,-5.612537860870361
PGQNBMMYJAYSJK-UHFFFAOYSA-N,PGQNBMMYJAYSJK,COc1ccc(OC)c(C2NC(=S)NC3=C2N2CCC3CC2)c1,geom_drugs,True,batch1,-5.399837017059326,0.2417838722467422,4.382420539855957,3.688175916671753,2.29364013671875,1.0608458518981934,1.0,0.8235852122306824,0.47826087474823,1.0,2.0176289081573486,0.0,0.0,4.245168685913086,0.7689141631126404,0.0,0.4975740611553192,0.0,0.0,7.0,17.0,3.0,4.0,0.0,0.136210560798645,-5.399837017059326
PGUWEBSYSVRODB-UHFFFAOYSA-N,PGUWEBSYSVRODB,O=C(CN1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2)C1,geom_drugs,True,batch1,-5.430620193481445,0.2859081029891968,1.7398449182510376,2.95771598815918,2.111233711242676,1.0904085636138916,1.0,1.0,0.739130437374115,0.0,2.199488878250122,0.0,0.0776738002896308,4.585239887237549,0.7163460850715637,0.1254917830228805,1.0,0.0,0.0,7.0,22.0,5.0,2.0,0.0129166664555668,0.1785549223423004,-5.430620193481445
PGYLOXNUROQJQG-FMIVXFBMSA-N,PGYLOXNUROQJQG,Cc1cc(N/C=C(\C#N)S(=O)(=O)c2ccccc2Cl)nc(C)n1,geom_drugs,True,batch1,-4.862913608551025,0.2527775168418884,3.977869749069214,4.549598693847656,1.7203364372253418,1.0294193029403689,0.9343103766441344,0.7238799929618835,0.4347825944423675,0.0,2.1954121589660645,0.0,0.0352846011519432,5.054193496704102,0.3792960047721863,0.0833421945571899,1.0,0.0,0.0,8.0,15.0,3.0,0.0,0.2978333234786987,0.1212180703878402,-4.862913608551025
PHICBLRJUHTHAI-UDWIEESQSA-N,PHICBLRJUHTHAI,C=CCc1cccc(/C=N/NC(=O)CNc2ccccc2)c1O,geom_drugs,True,batch1,-6.3490729331970215,0.2325179725885391,3.902350425720215,4.382409572601318,2.557807683944702,1.0436989068984983,1.0,0.9711086750030518,0.5652173757553101,2.0,1.8486517667770384,0.0,0.0,1.0676600933074951,0.9554094672203064,0.0,1.0,0.0,0.0,9.0,19.0,3.0,2.0,0.1371999979019165,0.2681509256362915,-6.3490729331970215
PHNVRPCBZUZNJP-UHFFFAOYSA-N,PHNVRPCBZUZNJP,CCc1ccccc1NC(=S)N(CCc1ccncc1)C(C)C,geom_drugs,True,batch1,-3.524679183959961,0.2020369172096252,5.467652797698975,4.019136905670166,-1.0792551040649414,1.1528888940811155,0.807250440120697,0.7457547783851624,0.3913043439388275,0.0,2.173645734786988,0.0,0.0,5.417854309082031,0.4162513315677643,0.0,0.2514787912368774,0.0,0.0,10.0,14.0,1.0,2.0,0.0,0.1347725689411163,-3.524679183959961
PHOGZZMTSIEABK-UHFFFAOYSA-N,PHOGZZMTSIEABK,CCC(=NCCN1CCCCC1)c1c(O)n(C)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.850291252136231,0.2418692409992218,0.5422994494438171,1.8158355951309204,3.0912680625915527,1.1017634868621826,1.0,0.9232904314994812,0.6521739363670349,2.0,2.0558769702911377,0.0,0.0247240494936704,1.9727685451507568,0.2141463011503219,0.07205630838871,0.6519730091094971,0.0,0.0,7.0,18.0,6.0,2.0,0.2832857072353363,0.4851948916912079,-5.850291252136231
PHQBCGGYLPTLAV-CXUHLZMHSA-N,PHQBCGGYLPTLAV,O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/N1CCCCC1,geom_drugs,True,batch1,-6.162361145019531,0.2753287851810455,1.023090958595276,1.040393352508545,2.9286820888519287,0.9965591430664062,1.0,0.9192217588424684,0.782608687877655,0.0,2.121998071670532,0.0,0.0427931137382984,2.9163434505462646,0.5367241501808167,0.0436626262962818,0.7884887456893921,0.0,0.0,5.0,15.0,8.0,1.0,0.7304999828338623,0.1264863908290863,-6.162361145019531
PHRWNIOWYVATHS-UHFFFAOYSA-N,PHRWNIOWYVATHS,CC(C)COCC(O)CCC(=O)NNC(=S)Nc1ccccc1,geom_drugs,True,batch1,-4.501275539398193,0.2402776181697845,1.750807523727417,1.916170954704285,3.2291221618652344,1.1441433429718018,1.0,0.8195165395736694,0.6086956262588501,1.0,1.830064296722412,0.0,0.0,2.2184760570526123,0.4918605387210846,0.0,1.0,0.0,0.0,3.0,15.0,4.0,2.0,0.2513333261013031,0.1896271258592605,-4.501275539398193
PHYRJHZHJXMXEE-VQHVLOKHSA-N,PHYRJHZHJXMXEE,CN(C)c1nc(/C=C(\C#N)C(N)=O)c(Cl)n1-c1ccc(F)cc1,geom_drugs,True,batch1,-4.831078052520752,0.2556551098823547,3.059286594390869,4.002294063568115,1.867141842842102,1.0005735158920288,1.0,0.7035966515541077,0.6086956262588501,0.0,2.2793445587158203,0.0,0.0,0.89566570520401,0.8984845280647278,0.0,1.0,0.0,0.0,6.0,10.0,5.0,1.0,0.3880555629730224,0.1722300052642822,-4.831078052520752
PIFVVSQZWDKWCN-RMKNXTFCSA-N,PIFVVSQZWDKWCN,S=C(NC1CCCC1)N1CCN(C/C=C/c2ccccc2)CC1,geom_drugs,True,batch1,-5.527217388153076,0.2901854217052459,2.998689889907837,3.982580184936523,3.257756471633911,1.159455180168152,1.0,1.0,0.6086956262588501,0.0,2.191673517227173,0.0,0.0888771340250969,4.389317989349365,0.5279805660247803,0.1265799701213836,1.0,0.0,0.0,6.0,26.0,3.0,3.0,0.0,0.1441388130187988,-5.527217388153076
PIIJMQPDMDUIKD-UHFFFAOYSA-O,PIIJMQPDMDUIKD,CC1CC(C)C[NH+](CCOc2ccccc2-c2ccccc2)C1,geom_drugs,True,batch1,-4.089233875274658,0.2340763062238693,4.749335765838623,4.710186958312988,1.4068434238433838,1.1455483436584473,0.9491869807243348,0.8932783007621765,0.47826087474823,1.0,2.017911434173584,0.0,0.0144693758338689,6.091949939727783,0.3435454368591308,0.1170823872089386,1.0,0.0,0.0,4.0,16.0,1.0,2.0,0.0,0.1548174917697906,-4.089233875274658
PIOYQYXVIVQYJX-UHFFFAOYSA-N,PIOYQYXVIVQYJX,N=C1C(=O)OCC1c1ccccc1NC(=O)CN1CCCCC1,geom_drugs,True,batch1,-5.4893059730529785,0.1755600571632385,4.745188236236572,5.467288017272949,1.4956802129745483,1.0437849760055542,0.807250440120697,0.7198113203048706,0.3913043439388275,3.0,1.9079656600952148,0.0,0.002741640433669,6.363914966583252,0.1252626180648803,0.0669732242822647,0.854905903339386,0.0,0.0,1.0,12.0,1.0,1.0,0.0624722205102443,0.1492911130189895,-5.4893059730529785
PIPVFDJAVUYZSX-XDHOZWIPSA-N,PIPVFDJAVUYZSX,COc1ccc(O)c(/C=N/NC(=S)NCCc2ccccc2)c1,geom_drugs,True,batch1,-5.026638984680176,0.2415597587823867,3.771606206893921,4.083287239074707,1.928746581077576,1.0673547983169556,1.0,0.7457547783851624,0.52173912525177,1.0,1.8978060483932493,0.0,0.0,4.271440505981445,0.1363174766302108,0.0,1.0,0.0,0.0,4.0,14.0,4.0,2.0,0.0784000009298324,0.1760389655828476,-5.026638984680176
PJCRPZNMMPXPGM-UHFFFAOYSA-N,PJCRPZNMMPXPGM,CCOC(=O)Nc1ccc2c(c1)nc(CN1CCCCC1)n2C,geom_drugs,True,batch1,-5.938596725463867,0.2431772500276565,1.2118725776672363,1.9462794065475464,2.78359055519104,1.0795985460281372,1.0,0.9711086750030518,0.6086956262588501,2.0,1.907487750053405,0.0,0.0266039445996284,1.060070276260376,0.8110962510108948,0.083586685359478,1.0,0.0,0.0,3.0,19.0,4.0,3.0,0.0,0.1847134381532669,-5.938596725463867
PJJWZTGEEYMYTJ-UHFFFAOYSA-N,PJJWZTGEEYMYTJ,Cc1cc(C)nc(N2CCC(C(=O)NCc3ccco3)CC2)n1,geom_drugs,True,batch1,-5.477871417999268,0.2418826222419738,0.2635132670402527,1.5684396028518677,3.417311429977417,1.058207869529724,1.0,1.0,0.695652186870575,1.0,2.0810141563415527,0.0,0.0,2.247655868530273,0.6904520988464355,0.0,0.6506726145744324,0.0,0.0,9.0,23.0,5.0,2.0,0.1563888937234878,0.1651875376701355,-5.477871417999268
PJNFIHMAJOAOOP-UHFFFAOYSA-N,PJNFIHMAJOAOOP,Cc1ccc(S(=O)(=O)n2nc(OC(=O)C(C)(C)C)cc2N)cc1,geom_drugs,True,batch1,-4.672915935516357,0.2602218091487884,3.4784536361694336,4.709156513214111,2.831028461456299,1.0555986166000366,1.0,0.8495286703109741,0.5652173757553101,0.0,2.204224109649658,0.0,0.0183039121329784,2.1189160346984863,0.0,0.0490307547152042,0.6307352781295776,0.0,0.0,6.0,18.0,5.0,2.0,0.5271428823471069,0.1995590031147003,-4.672915935516357
PJOGFKIJZSYBRG-UHFFFAOYSA-N,PJOGFKIJZSYBRG,Cc1ccc(C)c(N2CC(O)(c3cccs3)[N+]3=C2CCCC3)c1,geom_drugs,True,batch1,-5.907384395599365,0.2309185564517974,4.472543716430664,4.53835391998291,1.2974982261657717,1.0921863317489624,1.0,0.8454599976539612,0.5652173757553101,2.0,1.8953150510787964,0.0,0.0,3.934093475341797,0.0,0.0,0.5100310444831848,0.0,0.0,3.0,16.0,3.0,1.0,0.0,0.2212212979793548,-5.907384395599365
PJQVYLNRMWPQOK-UHFFFAOYSA-N,PJQVYLNRMWPQOK,O=C(Cc1ccccc1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch1,-6.944519996643066,0.2345021069049835,1.6227754354476929,3.2526724338531494,2.3661859035491943,1.0486594438552856,1.0,1.0,0.782608687877655,2.0,1.6761637926101685,0.0,0.004933385644108,6.624927997589111,0.29701828956604,0.1852499395608902,0.4591001570224762,0.0,0.0,8.0,27.0,3.0,1.0,0.0102000003680586,0.1255067735910415,-6.944519996643066
PJTIKPXKMAEZRH-FMIVXFBMSA-N,PJTIKPXKMAEZRH,COc1ccc(-c2nnc(SCC(=O)/C(C#N)=C(\C)N)o2)cc1,geom_drugs,True,batch1,-5.0104169845581055,0.2438955307006836,0.2124417722225189,1.850162386894226,3.235270023345948,1.0209892988204956,1.0,0.9151530861854552,0.739130437374115,1.0,2.071486473083496,0.0,0.0,2.1520252227783203,0.0,0.0,0.9004247784614563,0.0,0.0,3.0,15.0,5.0,2.0,0.6551190614700317,0.2668574452400207,-5.0104169845581055
PJTXCMBEHDWJMJ-UHFFFAOYSA-O,PJTXCMBEHDWJMJ,OC(C[NH2+]C1CCCC1)COc1ccc(-c2ccccc2)cc1,geom_drugs,True,batch1,-6.3216633796691895,0.2815152704715729,1.2030977010726929,1.4469883441925049,2.5971429347991943,1.113232970237732,1.0,1.0,0.6521739363670349,2.0,1.9470593929290767,0.0,0.1132029294967651,4.236442565917969,0.7504929900169373,0.1480774283409118,0.6617577075958252,1.0,0.9994804859161376,9.0,24.0,2.0,3.0,0.0,0.2052681595087051,-6.3216633796691895
PJVDKMPWMFZDIZ-UHFFFAOYSA-O,PJVDKMPWMFZDIZ,CC(C)(C)c1ccc(OCC(=O)NCC[NH+]2CCOCC2)cc1,geom_drugs,True,batch1,-5.044958114624023,0.2530966103076935,2.004445075988769,3.235402107238769,2.343986988067627,1.156444430351257,1.0,1.0,0.6521739363670349,1.0,1.889032959938049,0.0,0.0286469347774982,5.329879760742188,0.4138602614402771,0.0890451446175575,0.9148104190826416,0.0,0.0,7.0,22.0,3.0,1.0,0.0,0.0895241126418113,-5.044958114624023
PJXCYAXLHCQAPZ-UHFFFAOYSA-N,PJXCYAXLHCQAPZ,CC1CCN(Cc2cc(=O)oc3cc4c(cc23)CCCC4)CC1,geom_drugs,True,batch1,-5.7791900634765625,0.2665250301361084,4.045949459075928,3.064971208572388,0.7292614579200745,1.086967706680298,1.0,1.0,0.5652173757553101,0.0,2.1914401054382324,0.0,0.0344356037676334,5.042678356170654,0.5546438694000244,0.0804758369922638,0.4589187204837799,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.1574998795986175,-5.7791900634765625
PKCYYPHSCUSQDK-AYKLPDECSA-O,PKCYYPHSCUSQDK,Cc1ccc(/C=C2\C[NH2+]C/C(=C\c3ccc(C)cc3)C2=O)cc1,geom_drugs,True,batch1,-6.070395469665527,0.2512542307376861,0.3789682686328888,1.967675924301148,3.063796043395996,1.0777347087860107,1.0,1.0,0.695652186870575,0.0,2.368126392364502,0.0,0.0,2.883309364318848,0.0,0.0,0.5828234553337097,0.0,0.0,5.0,23.0,2.0,1.0,0.0,0.127723217010498,-6.070395469665527
PKDZQUMXYRFZLN-OQLLNIDSSA-N,PKDZQUMXYRFZLN,O=[N+]([O-])c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,geom_drugs,True,batch1,-4.734612941741943,0.2537808418273926,2.3789007663726807,1.8928035497665403,3.0038082599639893,0.9469534158706664,1.0,0.7198113203048706,0.5652173757553101,1.0,2.0014312267303467,0.0,0.0,6.006730079650879,0.4161646962165832,0.0,0.2788583040237427,1.0,0.9503579139709472,6.0,13.0,5.0,0.0,0.5628125071525574,0.1272480487823486,-4.734612941741943
PKFBVRFKHNBDKJ-UHFFFAOYSA-N,PKFBVRFKHNBDKJ,COc1ccc(CNC(=S)NC(C)CCc2ccccc2)cc1,geom_drugs,True,batch1,-5.397089958190918,0.2403162866830825,2.7177064418792725,3.4862265586853027,2.047356605529785,1.1387239694595337,1.0,0.94516521692276,0.6086956262588501,1.0,2.027458906173706,0.0,0.0,3.384331703186035,0.4541009664535522,0.0,1.0,0.0,0.0,8.0,18.0,3.0,3.0,0.0,0.1795620322227478,-5.397089958190918
PKGFXUOXABVNBM-UHFFFAOYSA-N,PKGFXUOXABVNBM,c1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1,geom_drugs,True,batch1,-4.633477687835693,0.2196861803531646,4.7708234786987305,5.228995323181152,1.54569411277771,1.0421792268753052,0.9083669185638428,0.7238799929618835,0.4347825944423675,1.0,1.7008382081985474,0.0,0.0,5.47776460647583,0.186689406633377,0.0,0.5419209599494934,0.0,0.0,4.0,15.0,3.0,2.0,0.0,0.1354268044233322,-4.633477687835693
PKHJDEZZQLFRPM-UHFFFAOYSA-N,PKHJDEZZQLFRPM,Cc1ccccc1CCN1CCCC(CN(C)CC(C)(C)C)C1,geom_drugs,True,batch1,-5.76244592666626,0.2378934025764465,3.5506181716918945,4.3781023025512695,2.725226640701294,1.2512115240097046,1.0,1.0,0.52173912525177,2.0,2.0353150367736816,0.0,0.0175050012767314,5.494267463684082,0.0,0.13052299618721,0.6826095581054688,0.0,0.0,4.0,25.0,1.0,1.0,0.0,0.1391188204288482,-5.76244592666626
PKIGYMMVHJFWHY-UHFFFAOYSA-N,PKIGYMMVHJFWHY,CCc1cc2c(CN3CCN(CC)CC3)cc(=O)oc2cc1O,geom_drugs,True,batch1,-4.833347320556641,0.2538496255874634,4.173333644866943,5.005205154418945,2.10705304145813,1.0847312211990356,1.0,1.0,0.4347825944423675,0.0,2.242478847503662,0.0,0.0061549055390059,6.008472919464111,0.0,0.0884357988834381,0.7666547894477844,0.0,0.0,7.0,24.0,2.0,1.0,0.0,0.1152456924319267,-4.833347320556641
PKKMOEPHICRAOU-UHFFFAOYSA-N,PKKMOEPHICRAOU,COc1ccc(CN2CCN(C3CCC3)CC2CCO)cc1C,geom_drugs,True,batch1,-6.225422382354736,0.2434858679771423,2.118572473526001,3.483083963394165,2.420138359069824,1.1567885875701904,1.0,1.0,0.739130437374115,1.0,1.917963981628418,0.0,0.0072935884818434,5.9458746910095215,0.1937877088785171,0.0960721522569656,0.4027791917324066,0.0,0.0,8.0,30.0,3.0,2.0,0.0,0.2074532210826873,-6.225422382354736
PKTJMWZUHORSIX-UHFFFAOYSA-N,PKTJMWZUHORSIX,Cc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,-6.331858158111572,0.3149979412555694,3.166339159011841,3.529193162918091,1.7033807039260864,1.0545662641525269,1.0,1.0,0.6086956262588501,0.0,2.40276312828064,0.0,0.1399355679750442,3.350949764251709,0.6302180886268616,0.1407349854707718,1.0,0.0,0.0,7.0,29.0,2.0,2.0,0.0,0.1255367845296859,-6.331858158111572
PKUWRTMEYAQMJK-RUDMXATFSA-N,PKUWRTMEYAQMJK,COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Br)cn2)cc1,geom_drugs,True,batch1,-3.9265739917755127,0.2301551699638366,4.127449035644531,2.814375877380371,-0.1058811023831367,1.0592974424362185,0.9532556533813475,0.8973469734191895,0.4347825944423675,1.0,2.089634418487549,0.0,0.0,4.88315486907959,0.4731169044971466,0.0,0.5624325275421143,0.0,0.0,12.0,18.0,1.0,2.0,0.0108333332464098,0.1920625865459442,-3.9265739917755127
PKXIHIBAQGCPAB-UHFFFAOYSA-N,PKXIHIBAQGCPAB,COc1cccc(C(=O)Nc2ccccc2N2CCOCC2)c1,geom_drugs,True,batch1,-5.328813552856445,0.2355326116085052,4.06374454498291,5.129948139190674,2.17459487915039,1.0383942127227783,0.9709548354148864,0.7716982960700989,0.47826087474823,1.0,1.9705628156661987,0.0,0.0,4.262767314910889,0.3198046088218689,0.0,0.7455936670303345,0.0,0.0,6.0,14.0,3.0,1.0,0.0,0.1488385796546936,-5.328813552856445
PKYRNWZXBAGHSM-UHFFFAOYSA-N,PKYRNWZXBAGHSM,CN1CCN(c2ccc(NC(=O)Oc3ccccc3)cc2)CC1,geom_drugs,True,batch1,-1.4082274436950684,0.2643316686153412,1.5063936710357666,2.1852102279663086,3.4173519611358643,1.0514981746673584,1.0,1.0,0.6521739363670349,0.0,2.2281031608581543,0.0,0.02705679833889,1.9091739654541016,0.0,0.0820758193731308,1.0,0.0,0.0,3.0,21.0,4.0,2.0,0.0,0.1764065325260162,-1.4082274436950684
PLAQKQHDPRQZQQ-UHFFFAOYSA-N,PLAQKQHDPRQZQQ,Cc1ccsc1C(=O)C1CCCN(Cc2cc(C(C)C)n[nH]2)C1,geom_drugs,True,batch1,-5.9230499267578125,0.2506168186664581,3.524725914001465,3.893359422683716,1.6871252059936523,1.1331613063812256,1.0,1.0,0.6086956262588501,1.0,2.025205612182617,0.0,0.0227904953062534,5.204067230224609,0.0,0.1244074702262878,0.9749698042869568,0.0,0.0,4.0,23.0,2.0,0.0,0.0,0.1176564395427703,-5.9230499267578125
PLBKNAQZRUJWOV-UHFFFAOYSA-N,PLBKNAQZRUJWOV,CN(C)CCCNC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1,geom_drugs,True,batch1,-5.8992919921875,0.2416513860225677,1.4322782754898071,2.526238918304444,3.333974599838257,1.094939112663269,1.0,1.0,0.6521739363670349,1.0,1.791637897491455,0.0,0.0017481219256296,7.033276081085205,0.0,0.1377155929803848,1.0,0.0,0.0,6.0,18.0,3.0,2.0,0.0520000010728836,0.2508253455162048,-5.8992919921875
PLFBGNURODFHKR-UHFFFAOYSA-N,PLFBGNURODFHKR,CCOc1ccc(NC(=S)Nc2ccccc2C2(C)CC2)cc1,geom_drugs,True,batch1,-4.9735426902771,0.2406074851751327,3.336442708969116,4.254377365112305,1.69322407245636,1.1107383966445925,1.0,0.7457547783851624,0.52173912525177,1.0,2.0891733169555664,0.0,0.0,4.740769386291504,0.1603475958108902,0.0,0.7776196599006653,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.2180180549621582,-4.9735426902771
PLHRKJLUDYEQLW-PBHICJAKSA-N,PLHRKJLUDYEQLW,N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccccc2)C1(C#N)C#N,geom_drugs,True,batch1,-3.114239454269409,0.1473372429609298,6.13764762878418,5.1124348640441895,0.3020389378070831,1.0161147117614746,0.5722878575325012,0.5722878575325012,0.260869562625885,0.0,2.32156753540039,0.0,0.0,5.446660995483398,0.7816128730773926,0.0,0.7189310789108276,0.0,0.0,6.0,10.0,0.0,0.0,0.0,0.5909063220024109,-3.114239454269409
PLLAFVIRMBESQL-UHFFFAOYSA-N,PLLAFVIRMBESQL,CC(C)CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1,geom_drugs,True,batch1,-6.592643737792969,0.2831907272338867,0.9651944637298584,2.648347854614258,2.794076919555664,1.171440839767456,1.0,1.0,0.782608687877655,1.0,1.6865630149841309,0.0,0.095665842294693,3.779783725738525,0.5702365636825562,0.1040528193116188,1.0,0.0,0.0,13.0,28.0,5.0,4.0,0.0261111110448837,0.1392600089311599,-6.592643737792969
PLOBYVFMAYCJEK-UHFFFAOYSA-N,PLOBYVFMAYCJEK,CCN1CCC(=NNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch1,-5.05616569519043,0.2844433188438415,0.6120089292526245,2.219090461730957,3.269416570663452,1.1476702690124512,1.0,1.0,0.739130437374115,0.0,2.2749669551849365,0.0,0.0759743675589561,4.681637763977051,0.7002375721931458,0.1315265446901321,0.2760834395885467,0.0,0.0,8.0,27.0,4.0,1.0,0.0,0.1332229524850845,-5.05616569519043
PLUKOLIQAXZTAV-UHFFFAOYSA-N,PLUKOLIQAXZTAV,CCCC(=O)Nc1ccc(N2CCN(C(=O)CCC)CC2)cc1,geom_drugs,True,batch1,-5.584586143493652,0.2403655499219894,0.5380225777626038,1.2528984546661377,3.1998140811920166,1.1326451301574707,1.0,1.0,0.695652186870575,1.0,2.063291549682617,0.0,0.0,5.315904140472412,0.273316890001297,0.0,0.6578102707862854,0.0,0.0,8.0,23.0,4.0,3.0,0.0,0.2483148723840713,-5.584586143493652
PLUQLGZPMRNKFU-UHFFFAOYSA-N,PLUQLGZPMRNKFU,O=C1c2ccccc2C(=O)N1CC(O)CNc1ccc(Br)cc1,geom_drugs,True,batch1,-7.490666389465332,0.2436359077692031,2.3188316822052,3.1428334712982178,2.8091561794281006,1.024659514427185,1.0,1.0,0.695652186870575,1.0,1.996772289276123,0.0,0.0,1.3593380451202393,0.6516538858413696,0.0,0.7667755484580994,0.0,0.0,2.0,19.0,5.0,2.0,0.1606666594743728,0.1545914411544799,-7.490666389465332
PMHNFAQEFWPEAG-UHFFFAOYSA-N,PMHNFAQEFWPEAG,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1,geom_drugs,True,batch1,-4.797826766967773,0.2862020432949066,4.0605788230896,3.823145866394043,1.3463122844696045,1.1303225755691528,1.0,0.953302562236786,0.47826087474823,0.0,2.280710935592652,0.0,0.0795908793807029,2.978820562362671,0.5734221935272217,0.0805702656507492,1.0,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1392381489276886,-4.797826766967773
PMIZCUVHXLDFAL-UHFFFAOYSA-N,PMIZCUVHXLDFAL,CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCC2)C(Cl)(Cl)Cl,geom_drugs,True,batch1,-5.077385425567627,0.245264247059822,3.945321559906006,4.17464017868042,1.326315999031067,1.1320143938064575,1.0,0.7457547783851624,0.5652173757553101,1.0,1.7562612295150757,0.0,0.0108737973496317,4.912258625030518,0.1907517164945602,0.0452616736292839,0.690794050693512,0.0,0.0,9.0,13.0,4.0,2.0,0.0990666672587394,0.4458979070186615,-5.077385425567627
PMKTWCSIMJXLOY-UHFFFAOYSA-N,PMKTWCSIMJXLOY,COc1ccccc1N1C(=O)CC(Sc2ccccc2N)C1=O,geom_drugs,True,batch1,-7.563601016998291,0.2437475621700287,1.464150309562683,2.990323066711426,2.350238561630249,1.023053765296936,1.0,1.0,0.782608687877655,1.0,1.8486725091934204,0.0,0.0,2.1670703887939453,0.9858455657958984,0.0,1.0,0.0,0.0,6.0,22.0,4.0,2.0,0.1684000045061111,0.1458847224712371,-7.563601016998291
PMMSWOWUCUHILD-UHFFFAOYSA-N,PMMSWOWUCUHILD,C=CCN1CN=C(NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1,geom_drugs,True,batch1,-5.870441913604736,0.2422113120555877,0.5275693535804749,2.15921688079834,3.214269638061523,1.0502365827560425,1.0,0.7716982960700989,0.6086956262588501,1.0,1.97456157207489,0.0,0.0,2.3812947273254395,0.9304248094558716,0.0,0.7464476227760315,0.0,0.0,8.0,15.0,5.0,2.0,0.4468750059604645,0.2507807910442352,-5.870441913604736
PMWATPIHTAPIBJ-UHFFFAOYSA-N,PMWATPIHTAPIBJ,O=S(=O)(NC1CCCCC1N1CCCCC1)c1ccc(Cl)cc1,geom_drugs,True,batch1,-3.602212190628052,0.2599477469921112,5.283900260925293,5.361469745635986,1.210813045501709,1.146781325340271,0.9888547658920288,0.9014156460762024,0.3913043439388275,0.0,2.389343738555908,0.0,0.0277192257344722,4.613140106201172,0.0,0.0913332104682922,0.4207606315612793,0.0,0.0,1.0,18.0,1.0,1.0,0.0,0.312669575214386,-3.602212190628052
PNAUOKZTAPZYKL-UHFFFAOYSA-N,PNAUOKZTAPZYKL,CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)N1CCCC1)(C2)C3,geom_drugs,True,batch1,-2.63305401802063,0.1442610323429107,5.933949947357178,6.311211585998535,1.751325011253357,1.163612961769104,0.5763565301895142,0.5763565301895142,0.2173912972211837,0.0,2.40788197517395,0.0,0.0,7.323469638824463,0.0,0.0,0.8843892216682434,0.0,0.0,2.0,13.0,0.0,1.0,0.0,0.1708852499723434,-2.63305401802063
PNERYTLJRTTWHV-NYYWCZLTSA-N,PNERYTLJRTTWHV,COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1,geom_drugs,True,batch1,-4.26466703414917,0.2538374066352844,4.626847743988037,5.333934307098389,2.797100782394409,1.02179217338562,1.0,0.7716982960700989,0.47826087474823,0.0,2.188878297805786,0.0,0.0,7.070970058441162,0.0060870805755257,0.0,0.5198135375976562,0.0,0.0,5.0,15.0,3.0,2.0,0.0,0.0933523997664451,-4.26466703414917
PNJJSRXXAUGZGY-UHFFFAOYSA-O,PNJJSRXXAUGZGY,COc1cc(C[NH+]2CCCCC2)ccc1OCc1ccccc1,geom_drugs,True,batch1,-5.652429580688477,0.2982193231582641,1.638140082359314,0.7204230427742004,2.0762808322906494,1.1174193620681765,1.0,1.0,0.739130437374115,1.0,2.0278358459472656,0.0,0.1282174289226532,3.800431251525879,0.8953903913497925,0.1403103768825531,1.0,0.0,0.0,11.0,27.0,2.0,3.0,0.0,0.2076642364263534,-5.652429580688477
PRMJQIVQMWKCAJ-UHFFFAOYSA-N,PRMJQIVQMWKCAJ,O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)OCCO2,geom_drugs,True,batch1,-4.884799003601074,0.2479627579450607,0.8401933908462524,1.3781529664993286,2.760125637054444,1.0711684226989746,1.0,0.8714034557342529,0.5652173757553101,1.0,1.907658934593201,0.0,0.0144938919693231,5.619763851165772,0.0,0.1252972185611724,0.9407962560653688,0.0,0.0,6.0,17.0,3.0,2.0,0.1221428588032722,0.1277961432933807,-4.884799003601074
PRQSBJCHNWNOPI-INIZCTEOSA-N,PRQSBJCHNWNOPI,CC(C)C[C@@H](CO)N1CCN(Cc2ccc(O)cc2)CCC1=O,geom_drugs,True,batch1,-6.837069511413574,0.2539251148700714,3.232619524002075,2.4223945140838623,2.380251884460449,1.143455147743225,1.0,1.0,0.5652173757553101,2.0,1.809065818786621,0.0,0.0525396615266799,2.514237642288208,0.2988813817501068,0.1181887611746788,0.5163581371307373,0.0,0.0,10.0,25.0,2.0,3.0,0.0267333332449197,0.1733724027872085,-6.837069511413574
PRQZSANAKXHFOY-UHFFFAOYSA-N,PRQZSANAKXHFOY,CCOc1ccc(NC(=S)NC23CN4CN(CN(C4)C2)C3)cc1,geom_drugs,True,batch1,-5.932451725006104,0.2433623373508453,3.4276397228240967,4.2201972007751465,1.6755214929580688,1.077419400215149,1.0,0.9970521926879884,0.5652173757553101,1.0,2.0048696994781494,0.0,0.0046659526415169,6.936136722564697,0.3525346219539642,0.1529286354780197,0.8903096914291382,0.0,0.0,5.0,20.0,3.0,3.0,0.0,0.3670560121536255,-5.932451725006104
PRTVGDQTFGHDCC-UHFFFAOYSA-N,PRTVGDQTFGHDCC,Cc1ccc(C)c(N2CCN(C(=O)c3csc(C)c3C)CC2)c1,geom_drugs,True,batch1,-6.000829219818115,0.2824729382991791,2.3798062801361084,1.7657384872436523,2.83701491355896,1.123670220375061,1.0,1.0,0.6521739363670349,0.0,2.202958345413208,0.0,0.0711592659354209,3.8823304176330566,0.4230510890483856,0.0799430310726165,0.5067662596702576,0.0,0.0,12.0,25.0,3.0,1.0,0.0,0.2286060750484466,-6.000829219818115
PSEBLDPPAVHMEZ-UHFFFAOYSA-N,PSEBLDPPAVHMEZ,CCc1ccc2oc(=O)cc(CN3CCN(CCO)CC3)c2c1,geom_drugs,True,batch1,-5.035455703735352,0.2444038093090057,4.021365165710449,4.785482883453369,2.1900649070739746,1.085849404335022,1.0,0.9054843187332152,0.4347825944423675,1.0,1.9309461116790767,0.0,0.0074435989372432,5.842686653137207,0.0,0.0853234827518463,0.8368496298789978,0.0,0.0,4.0,22.0,3.0,1.0,0.0,0.1205349862575531,-5.035455703735352
PSLHMKLVDHMXMJ-UHFFFAOYSA-N,PSLHMKLVDHMXMJ,Clc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1,geom_drugs,True,batch1,-5.410354137420654,0.2873376011848449,0.6301856637001038,2.18715500831604,2.8274950981140137,1.0288459062576294,1.0,0.9192217588424684,0.6521739363670349,1.0,2.059389352798462,0.0,0.0977316349744796,3.877922534942627,0.4986914098262787,0.1096309870481491,0.9740267992019652,0.0,0.0,7.0,17.0,5.0,3.0,0.0843055546283721,0.1559773087501526,-5.410354137420654
PSMJBMGMNIEWRQ-UHFFFAOYSA-N,PSMJBMGMNIEWRQ,Nn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccncc1,geom_drugs,True,batch1,-5.633702754974365,0.2417128831148147,0.5369941592216492,1.567404866218567,3.1573739051818848,1.0628243684768677,1.0,0.7457547783851624,0.6521739363670349,1.0,2.0802743434906006,0.0,0.0,3.672540664672852,0.0,0.0,0.6352599263191223,0.0,0.0,5.0,14.0,6.0,2.0,0.4275714159011841,0.3088968694210052,-5.633702754974365
PSUJRRKNZQKKHW-UHFFFAOYSA-N,PSUJRRKNZQKKHW,CCOC(=O)N1CCN(CC(=O)Nc2ccc(OC)cc2)CC1,geom_drugs,True,batch1,-5.012929439544678,0.2751146256923675,4.494594097137451,4.329981803894043,1.4844837188720703,1.075756311416626,1.0,0.927359104156494,0.52173912525177,1.0,1.7897796630859375,0.0,0.0751259848475456,3.330035448074341,0.4099926352500915,0.0754442363977432,0.5635971426963806,0.0,0.0,8.0,21.0,4.0,3.0,0.1058095246553421,0.1562407612800598,-5.012929439544678
PSUWUZOXZUGHPC-UHFFFAOYSA-N,PSUWUZOXZUGHPC,CC1CC(C)CN(CCCNC(=O)c2csc3c2CCCC3)C1,geom_drugs,True,batch1,-4.6144118309021,0.2519451379776001,5.514963626861572,4.618820667266846,-0.9050094485282898,1.1858924627304075,1.0,1.0,0.4347825944423675,2.0,2.0748794078826904,0.0,0.0485507696866989,4.086822032928467,0.0,0.1181991174817085,0.3532069325447082,0.0,0.0,14.0,27.0,1.0,2.0,0.0,0.1561478823423385,-4.6144118309021
PTAUSEMXADGRBI-UHFFFAOYSA-N,PTAUSEMXADGRBI,O=C(CN1CCN(c2ccccc2)CC1)Nc1ccccc1Cl,geom_drugs,True,batch1,-6.484560489654541,0.2840428352355957,3.490122079849243,2.7146971225738525,0.7934574484825134,1.0731756687164309,1.0,1.0,0.5652173757553101,1.0,1.955737590789795,0.0,0.0948038920760154,2.8723273277282715,0.7096510529518127,0.0973831117153167,1.0,1.0,0.4724500775337219,10.0,24.0,2.0,2.0,0.0,0.1560433655977249,-6.484560489654541
PTCLBWIZPPKDMZ-NRFANRHFSA-N,PTCLBWIZPPKDMZ,c1ccc(C[C@H]2CNCCN2CCCCC2CCCCC2)cc1,geom_drugs,True,batch1,-5.55333948135376,0.260745495557785,4.280497074127197,5.46229887008667,2.0065128803253174,1.2135053873062134,1.0,1.0,0.52173912525177,2.0,1.885791063308716,0.0,0.0682197511196136,4.96122932434082,0.3515629172325134,0.1481486409902572,1.0,0.0,0.0,4.0,21.0,2.0,1.0,0.0,0.1837860941886901,-5.55333948135376
PTCWQTALOCFFBH-UHFFFAOYSA-N,PTCWQTALOCFFBH,CCN1C(=O)CC(N2CCN(c3ccc(OC)cc3)CC2)C1=O,geom_drugs,True,batch1,-6.271415710449219,0.268840879201889,3.0720696449279785,3.395486831665039,1.6288304328918457,1.068071722984314,1.0,1.0,0.6086956262588501,0.0,2.3380017280578613,0.0,0.0384537912905216,4.657368183135986,0.0,0.1307889372110366,0.7057605385780334,0.0,0.0,6.0,22.0,4.0,1.0,0.0,0.1616498827934265,-6.271415710449219
PTDQBEDISDZCLM-UHFFFAOYSA-N,PTDQBEDISDZCLM,COC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)cnn2C)cc1,geom_drugs,True,batch1,-3.5141396522521973,0.261448472738266,3.4416697025299072,4.267543792724609,3.184873580932617,1.021992802619934,1.0,0.8195165395736694,0.5652173757553101,1.0,1.852743864059448,0.0,0.0391677729785442,2.338087320327759,0.4296301007270813,0.0471614897251129,0.5659903287887573,0.0,0.0,1.0,14.0,3.0,2.0,0.1803571432828903,0.2008627504110336,-3.5141396522521973
PTEKHXZSSDCWAW-UHFFFAOYSA-N,PTEKHXZSSDCWAW,CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1,geom_drugs,True,batch1,-6.3563971519470215,0.2811263501644134,1.067080020904541,1.193462610244751,2.92317795753479,1.1345375776290894,1.0,1.0,0.6521739363670349,1.0,1.8897336721420288,0.0,0.0906151980161666,4.458293437957764,0.3577675819396972,0.1346188485622406,0.823908805847168,0.0,0.0,11.0,23.0,4.0,1.0,0.1617142856121063,0.145805224776268,-6.3563971519470215
PTJJHGMNKVNERS-UHFFFAOYSA-N,PTJJHGMNKVNERS,CCNc1nc(SCc2ccccc2)nc(N2CCOCC2)n1,geom_drugs,True,batch1,-5.046767234802246,0.241293728351593,2.935218095779419,2.535118818283081,2.7270100116729736,1.0762723684310913,1.0,0.8454599976539612,0.5652173757553101,1.0,2.000239372253418,0.0,0.0,4.30907154083252,0.5872904658317566,0.0,0.5421841144561768,0.0,0.0,0.0,15.0,3.0,2.0,0.0264166668057441,0.1535104513168335,-5.046767234802246
PTJKNOMFJNFJOL-UHFFFAOYSA-N,PTJKNOMFJNFJOL,CN(C)P1(N(C)C)=NC(c2ccccc2)=c2c(N)nn(C)c2=N1,geom_drugs,True,batch1,-4.489152908325195,0.2173772156238556,4.760535717010498,3.931855201721192,2.080723762512207,1.0822365283966064,0.8810122013092041,0.7935730814933777,0.4347825944423675,1.0,1.7238094806671145,0.0,0.0132995145395398,6.059366226196289,0.667332649230957,0.1026906594634056,0.3636778593063354,0.0,0.0,7.0,14.0,1.0,1.0,0.0358095243573188,0.0948334261775016,-4.489152908325195
PTKHFRNHJULJKT-UHFFFAOYSA-N,PTKHFRNHJULJKT,c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1,geom_drugs,True,batch1,-5.862764835357666,0.2584571838378906,0.7309596538543701,2.084829330444336,3.1987721920013428,1.1811612844467163,1.0,1.0,0.6086956262588501,1.0,2.0096559524536133,0.0,0.040771484375,1.0674831867218018,0.833964467048645,0.1270892918109893,1.0,0.0,0.0,6.0,28.0,2.0,3.0,0.0,0.1785148978233337,-5.862764835357666
PTLOUQSFZMZDOB-UHFFFAOYSA-O,PTLOUQSFZMZDOB,O=C(C[NH2+]c1ccc(Oc2ccccc2)cc1)N1CCOCC1,geom_drugs,True,batch1,-5.744752883911133,0.2422470897436142,1.5668644905090332,2.7927582263946533,2.506929397583008,1.049433708190918,1.0,1.0,0.782608687877655,1.0,1.924407720565796,0.0,0.0,5.075012683868408,0.3469174206256866,0.0,1.0,0.0,0.0,4.0,23.0,4.0,3.0,0.0,0.1585728824138641,-5.744752883911133
PTMHELPHJDFXKQ-UHFFFAOYSA-N,PTMHELPHJDFXKQ,O=C(CSc1ccccc1)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch1,-5.082529067993164,0.2513303160667419,3.008012294769287,4.283308982849121,2.775151491165161,1.0749534368515017,1.0,0.94516521692276,0.5652173757553101,0.0,2.181336164474488,0.0,0.0,3.635008573532105,0.0,0.0,0.930680215358734,0.0,0.0,3.0,18.0,2.0,0.0,0.0,0.1663010120391845,-5.082529067993164
PTTQZFIDRHTRRS-UHFFFAOYSA-O,PTTQZFIDRHTRRS,O=C1CSC(c2cccc([N+](=O)[O-])c2)N1CC[NH+]1CCCCC1,geom_drugs,True,batch1,-5.670976638793945,0.2720595896244049,2.947890281677246,4.435958862304688,2.3888425827026367,1.086795687675476,1.0,1.0,0.6521739363670349,0.0,2.22772216796875,0.0,0.0467260852456092,1.5214037895202637,0.6603241562843323,0.0945117175579071,1.0,0.0,0.0,10.0,28.0,3.0,2.0,0.0657500028610229,0.2025699168443679,-5.670976638793945
PURCLPLAJBDPSN-QGOAFFKASA-N,PURCLPLAJBDPSN,O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.395504474639893,0.3135457038879394,0.9713607430458068,2.444799423217773,2.9687626361846924,1.0061935186386108,1.0,0.9970521926879884,0.739130437374115,0.0,2.179339647293091,0.0,0.1298502534627914,3.6002259254455566,0.3330931663513183,0.1351556479930877,0.91687673330307,0.0,0.0,5.0,20.0,7.0,0.0,0.2478333264589309,0.21443772315979,-5.395504474639893
PUSFVWZINMLTED-LCYFTJDESA-N,PUSFVWZINMLTED,CN1/C(=C\C=C2C(=O)NC(=S)NC2=O)C(C)(C)c2ccccc21,geom_drugs,True,batch1,-5.250972747802734,0.2530944645404815,3.2016024589538574,4.0176849365234375,1.8322778940200808,1.0331182479858398,1.0,0.6938678622245789,0.5652173757553101,0.0,2.2965071201324463,0.0,0.0,2.734546661376953,0.0,0.0,0.7363972067832947,1.0,0.5325270891189575,4.0,11.0,4.0,2.0,0.019200000911951,0.1475903242826461,-5.250972747802734
PUTMGVAMALUJMA-UHFFFAOYSA-N,PUTMGVAMALUJMA,CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(C)c12,geom_drugs,True,batch1,-4.2229437828063965,0.2583135366439819,5.003799915313721,4.0546464920043945,0.5562994480133057,1.0178064107894895,0.9750235080718994,0.8017104268074036,0.4347825944423675,0.0,2.1442654132843018,0.0,0.0231645349413156,1.5696444511413574,0.5802578330039978,0.045021366328001,0.6355432271957397,0.0,0.0,7.0,17.0,3.0,2.0,0.3578749895095825,0.1855733394622802,-4.2229437828063965
PUTQCMLBYAHKBD-UHFFFAOYSA-N,PUTQCMLBYAHKBD,Cc1cc(NC(CC(C)C)C(=O)O)nc(Cc2ccccc2)n1,geom_drugs,True,batch1,-4.817728519439697,0.2434294074773788,3.85981035232544,4.249083995819092,1.696038842201233,1.0918422937393188,1.0,0.9192217588424684,0.5652173757553101,2.0,1.731713056564331,0.0,0.0277865007519722,4.6410298347473145,0.1815733760595321,0.0933951437473297,0.3886442482471466,0.0,0.0,5.0,16.0,3.0,1.0,0.1510999947786331,0.1319487690925598,-4.817728519439697
PUUMVWAJYLBLNO-UHFFFAOYSA-O,PUUMVWAJYLBLNO,CC(C)CNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,-6.122873306274414,0.2605585753917694,3.103610038757324,3.4912045001983643,1.2184507846832275,1.1360859870910645,1.0,1.0,0.6521739363670349,1.0,2.029528856277466,0.0,0.0449371486902236,4.333693504333496,0.0,0.1239312961697578,0.2734959125518799,0.0,0.0,7.0,24.0,4.0,5.0,0.0,0.1686281263828277,-6.122873306274414
PUYBTWFYQDLCOW-UHFFFAOYSA-N,PUYBTWFYQDLCOW,COc1ccc(/C(N)=N/OC(=O)COc2ccccc2Cl)cc1,geom_drugs,True,batch1,-5.039038181304932,0.2489106506109237,4.60783576965332,3.7209997177124015,0.4593583345413208,1.0240286588668823,1.0,0.7716982960700989,0.52173912525177,1.0,1.8707928657531736,0.0,0.0116249537095427,5.524304866790772,0.542616069316864,0.0448692291975021,0.7676112055778503,0.0,0.0,5.0,15.0,4.0,3.0,0.2571111023426056,0.2838827967643738,-5.039038181304932
PUYCWQSCLQUIKL-UHFFFAOYSA-N,PUYCWQSCLQUIKL,CN(Cc1cn[nH]c1-c1ccc2c(c1)OCO2)C1CCOCC1,geom_drugs,True,batch1,-5.968249797821045,0.2461936622858047,3.420680522918701,4.068223476409912,1.4576656818389893,1.033405065536499,1.0,0.9192217588424684,0.6086956262588501,1.0,1.8613680601119995,0.0,0.006924953777343,5.867380142211914,0.2422611564397812,0.0820236802101135,0.834418535232544,0.0,0.0,2.0,17.0,4.0,3.0,0.0,0.1123682484030723,-5.968249797821045
PUYMJMVGXCJSMQ-MDZDMXLPSA-N,PUYMJMVGXCJSMQ,CN(C)CCCNC(NC(=O)/C=C/c1ccccc1)C(Cl)(Cl)Cl,geom_drugs,True,batch1,-4.836627960205078,0.3005541563034057,3.468261241912842,4.021420001983643,3.241871118545532,1.1905089616775513,1.0,1.0,0.5652173757553101,1.0,2.0015709400177,0.0,0.1343731731176376,3.1115498542785645,0.6811420321464539,0.134636253118515,0.068355955183506,0.0,0.0,8.0,23.0,3.0,1.0,0.0,0.1997180134057998,-4.836627960205078
PVAILPAXXDPEPK-UHFFFAOYSA-O,PVAILPAXXDPEPK,O=C(CNCC1CCCO1)Nc1ccccc1[NH+]1CCOCC1,geom_drugs,True,batch1,-4.309235572814941,0.2803167700767517,4.883511543273926,4.62906551361084,1.1514090299606323,1.0942795276641846,0.9710017442703248,0.7757669687271118,0.3913043439388275,1.0,2.0555460453033447,0.0,0.1037532761693,4.2622480392456055,0.4101981520652771,0.1375666409730911,1.0,0.0,0.0,9.0,17.0,2.0,5.0,0.0223888885229825,0.0966079160571098,-4.309235572814941
PVFHPTHINWHKPS-UHFFFAOYSA-N,PVFHPTHINWHKPS,CCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21,geom_drugs,True,batch1,-5.021788597106934,0.2598815560340881,4.0361647605896,4.77141809463501,1.6386033296585083,1.029677391052246,1.0,0.7935730814933777,0.5652173757553101,0.0,2.1380515098571777,0.0,0.0146134300157427,5.4635539054870605,0.2125858515501022,0.1052151247859001,0.1836851090192794,0.0,0.0,3.0,14.0,4.0,2.0,0.2747619152069092,0.1873008906841278,-5.021788597106934
PVGOCGWMAYFRFN-UHFFFAOYSA-N,PVGOCGWMAYFRFN,O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccccc1Cl,geom_drugs,True,batch1,-5.453865051269531,0.2410679757595062,1.5957978963851929,2.407284736633301,3.0765695571899414,1.085247278213501,1.0,1.0,0.6521739363670349,1.0,2.0235583782196045,0.0,0.0,4.9432148933410645,0.1987525671720504,0.0,0.426655113697052,0.0,0.0,5.0,22.0,3.0,2.0,0.0,0.1787203252315521,-5.453865051269531
PVINTFPXPQAQMT-UHFFFAOYSA-N,PVINTFPXPQAQMT,CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1,geom_drugs,True,batch1,-5.234777450561523,0.2690673172473907,0.4092077612876892,1.5661157369613647,3.3981130123138428,1.0712544918060305,1.0,1.0,0.695652186870575,0.0,2.1956875324249268,0.0,0.0391764640808105,5.471353054046631,0.6499804258346558,0.1422857344150543,0.2391738891601562,0.0,0.0,9.0,18.0,3.0,1.0,0.0,0.1395296603441238,-5.234777450561523
PVMNERIGXCUSEX-UHFFFAOYSA-N,PVMNERIGXCUSEX,CNc1nc(Sc2cccc(C(F)(F)F)c2)cc(C(F)(F)F)n1,geom_drugs,True,batch1,-5.556297302246094,0.2598607540130615,2.508775472640991,3.964130401611328,2.29063081741333,0.9310681223869324,1.0,0.9934038519859314,0.6521739363670349,1.0,1.86588990688324,0.0,0.0052295671775937,3.758394956588745,0.0,0.0113070560619235,0.1822157353162765,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.1658761948347091,-5.556297302246094
PVRMECHXTNURKJ-UHFFFAOYSA-N,PVRMECHXTNURKJ,CCCCc1ccc(NC(=S)NCc2cccc(OC)c2)cc1,geom_drugs,True,batch1,-5.125323295593262,0.2403169423341751,2.9746315479278564,2.950122356414795,1.6208666563034058,1.1386380195617676,1.0,0.9970521926879884,0.52173912525177,1.0,2.060849905014038,0.0,0.0,4.534037590026856,0.2649974524974823,0.0,1.0,0.0,0.0,11.0,20.0,1.0,3.0,0.0,0.2087384015321731,-5.125323295593262
PVYHEHSLXRWOJB-UHFFFAOYSA-N,PVYHEHSLXRWOJB,CN1CC(=O)N/C1=N\C(=O)Nc1ccc2c(c1)N(C)C(=O)CS2,geom_drugs,True,batch1,-5.606107711791992,0.2560757398605346,0.6763990521430969,2.070031881332397,3.290901660919189,0.9904516339302064,1.0,0.86733478307724,0.739130437374115,1.0,2.022976875305176,0.0,0.0207097027450799,1.3657866716384888,0.8042985796928406,0.0480233319103717,0.6375161409378052,1.0,0.6713058948516846,5.0,15.0,6.0,2.0,0.42637500166893,0.19085393846035,-5.606107711791992
PWEADSMTRVCTFZ-UHFFFAOYSA-N,PWEADSMTRVCTFZ,O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccnc1Cl,geom_drugs,True,batch1,-4.901803016662598,0.2208577543497085,3.901460886001587,4.379824161529541,1.4719158411026,1.039569854736328,0.91250878572464,0.7076653242111206,0.47826087474823,1.0,1.8701659440994265,0.0,0.0,3.635016202926636,0.3815420567989349,0.0,0.7629064917564392,0.0,0.0,5.0,12.0,3.0,1.0,0.0,0.1725365668535232,-4.901803016662598
PWXDSBBOASXQRF-UHFFFAOYSA-N,PWXDSBBOASXQRF,CCc1ccccc1NC(=S)N(Cc1cccs1)C1CCCC1,geom_drugs,True,batch1,-5.822680473327637,0.2301951050758361,3.346476793289185,4.223470211029053,2.528182029724121,1.1585376262664795,1.0,1.0,0.6086956262588501,2.0,1.968898177146912,0.0,0.0,4.980727195739746,0.1687122583389282,0.0,0.5703447461128235,0.0,0.0,12.0,25.0,2.0,2.0,0.0,0.2111675590276718,-5.822680473327637
PWYSHXWZNMUGTR-UHFFFAOYSA-N,PWYSHXWZNMUGTR,Cc1cc(C)nc(N(C#N)CC(=O)N2CCC(C(N)=O)CC2)n1,geom_drugs,True,batch1,-6.567843914031982,0.2424310594797134,0.1249077320098877,1.8176212310791016,3.318647861480713,1.0454766750335691,1.0,1.0,0.739130437374115,1.0,2.041136741638184,0.0,0.0,0.8776647448539734,0.863265335559845,0.0,1.0,0.0,0.0,4.0,22.0,6.0,2.0,0.7026249766349792,0.1600407361984253,-6.567843914031982
PXBHIQBZHGKHJQ-UHFFFAOYSA-N,PXBHIQBZHGKHJQ,NC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(N)=S)cc2)cc1,geom_drugs,True,batch1,-6.345637798309326,0.2519747018814087,0.6786608099937439,1.4352264404296875,3.341886043548584,1.0558565855026243,1.0,1.0,0.6521739363670349,0.0,2.179123878479004,0.0,0.0,2.9190592765808105,0.0,0.0,0.6591213941574097,1.0,0.8293267488479614,8.0,20.0,2.0,3.0,0.2791111171245575,0.1744820475578308,-6.345637798309326
PXCPIFOHYIPONZ-UHFFFAOYSA-N,PXCPIFOHYIPONZ,Cc1ccc(F)cc1NC(=O)C1CCCN(c2ncccn2)C1,geom_drugs,True,batch1,-5.375284194946289,0.2440528869628906,4.64214563369751,6.007804393768311,2.4864840507507324,1.0188673734664917,1.0,0.949233889579773,0.52173912525177,1.0,1.8253840208053589,0.0,0.0,6.629854679107666,0.0692822113633155,0.0,0.7173854112625122,0.0,0.0,6.0,20.0,3.0,1.0,0.0,0.1236241236329078,-5.375284194946289
PXCUZFLUFFSJBS-ATVHPVEESA-N,PXCUZFLUFFSJBS,CN1/C(=C\C(=O)Nc2cccc(Cl)c2)C(C)(C)c2ccccc21,geom_drugs,True,batch1,-6.466858386993408,0.2515121102333069,1.8602761030197144,3.248201608657837,2.124305486679077,1.0688458681106567,1.0,1.0,0.739130437374115,0.0,2.1374964714050293,0.0,0.0,3.845060110092163,0.3318203687667846,0.0,0.5973713994026184,0.0,0.0,13.0,27.0,3.0,2.0,0.0,0.1491320729255676,-6.466858386993408
PXVIEKUURPFVOM-UHFFFAOYSA-O,PXVIEKUURPFVOM,CCOc1c(C[NH2+]Cc2ccc(C(=O)O)cc2)cccc1OC,geom_drugs,True,batch1,-3.990501165390015,0.1678755581378936,5.323159217834473,5.870378017425537,2.3399524688720703,1.0700501203536987,0.731923520565033,0.6201061010360718,0.3913043439388275,2.0,1.8573154211044312,0.0,0.0076002031564712,6.23102617263794,0.0,0.1511241942644119,1.0,0.0,0.0,3.0,11.0,2.0,2.0,0.0824666693806648,0.1510178297758102,-3.990501165390015
PXZUNYWBYPWYJV-UHFFFAOYSA-N,PXZUNYWBYPWYJV,CC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2ccccc21,geom_drugs,True,batch1,-3.857541084289551,0.1873269528150558,4.966126918792725,5.116653919219971,0.8412750959396362,1.078480243682861,0.784369707107544,0.3728773891925812,0.3913043439388275,1.0,2.076976776123047,0.0,0.0,6.181896209716797,0.1477651447057724,0.0,0.8065619468688965,0.0,0.0,2.0,7.0,3.0,1.0,0.1211000010371208,0.5646277070045471,-3.857541084289551
PYGKQVPPAUWISY-UHFFFAOYSA-N,PYGKQVPPAUWISY,CCN1CCCC1CNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,geom_drugs,True,batch1,-7.139469146728516,0.275424599647522,0.2092220783233642,1.7530794143676758,3.323851585388184,1.0760430097579956,1.0,0.9670400023460388,0.739130437374115,1.0,1.9369760751724243,0.0,0.0758324116468429,4.883379459381104,0.4227659702301025,0.1540022790431976,0.9055925011634828,1.0,0.4445118904113769,7.0,17.0,6.0,4.0,0.4238333404064178,0.1221721470355987,-7.139469146728516
PYLUOPUVSPZRAE-UHFFFAOYSA-N,PYLUOPUVSPZRAE,C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1,geom_drugs,True,batch1,-3.667738676071167,0.1716568320989608,5.262788772583008,5.788755893707275,1.096792459487915,0.990738332271576,0.7089564800262451,0.4985260963439941,0.3478260934352875,2.0,1.7890772819519043,0.0,0.0170997586101293,5.335731983184815,0.4876547753810882,0.0534850545227527,0.6320583820343018,1.0,0.7214409112930298,5.0,10.0,3.0,1.0,0.3790555596351623,0.1225976347923278,-3.667738676071167
PYQSJIPWXGMYQJ-UHFFFAOYSA-N,PYQSJIPWXGMYQJ,CCOC(=O)NN1C(=O)c2ccccc2NC1c1cccnc1,geom_drugs,True,batch1,-5.229549884796143,0.1612892299890518,4.540965080261231,5.155682563781738,1.6657801866531372,0.9859498143196106,0.6952791213989258,0.5722878575325012,0.3478260934352875,2.0,1.8311209678649905,0.0,0.0003719851956702,7.244505405426025,0.0,0.0444227494299411,0.6148197650909424,0.0,0.0,3.0,11.0,2.0,1.0,0.1121904775500297,0.3035326898097992,-5.229549884796143
PYRRMLCJNCDCHF-UHFFFAOYSA-N,PYRRMLCJNCDCHF,S=C(Nc1ccc(Cl)cc1)NC1CC2CCCC(C1)N2C1CC1,geom_drugs,True,batch1,-6.306140899658203,0.2763356566429138,2.770214319229126,4.26334285736084,2.427975416183472,1.1424802541732788,1.0,1.0,0.695652186870575,0.0,2.2802112102508545,0.0,0.0578814931213855,2.5976595878601074,0.099265456199646,0.126754030585289,0.2051533013582229,0.0,0.0,12.0,29.0,3.0,2.0,0.0,0.3286754488945007,-6.306140899658203
PYXLLRIFIPALBS-UHFFFAOYSA-N,PYXLLRIFIPALBS,CCNc1nc(C)c(CN(C(C)=O)c2ccccc2)nc1C#N,geom_drugs,True,batch1,-4.02894401550293,0.2317655682563781,4.188747882843018,3.0491702556610107,1.7605690956115725,1.048888921737671,0.9179756045341492,0.6460495591163635,0.47826087474823,0.0,2.3948090076446533,0.0,0.0,6.303691864013672,0.5248324871063232,0.0,0.5285231471061707,0.0,0.0,4.0,12.0,4.0,2.0,0.2434444427490234,0.5977827310562134,-4.02894401550293
PZIWACDABVKRCO-VAWYXSNFSA-N,PZIWACDABVKRCO,C/C(=C\c1ccccc1)C1NC(=O)c2c(sc3c2CCCC3)N1,geom_drugs,True,batch1,-6.217905044555664,0.2418618351221084,4.315499782562256,4.509883880615234,0.7736949324607849,1.0587526559829712,1.0,0.9970521926879884,0.52173912525177,1.0,1.947811245918274,0.0,0.0,6.728612899780273,0.1088783517479896,0.0,0.4935261309146881,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.1829934865236282,-6.217905044555664
PZORWDLCQBQHBL-UHFFFAOYSA-O,PZORWDLCQBQHBL,CCN(CC)CC[NH2+]C1=NCCn2c1cc1cc(OC)ccc12,geom_drugs,True,batch1,-5.934933662414551,0.2336719185113906,3.089874029159546,3.928643465042114,3.378314733505249,1.1188530921936035,1.0,1.0,0.6521739363670349,2.0,1.8066444396972656,0.0,0.0070386035367846,6.15721321105957,0.0,0.1253154724836349,0.1920756846666336,0.0,0.0,8.0,21.0,3.0,2.0,0.0,0.1276593953371048,-5.934933662414551
PZTKZXLFTDBJMF-UHFFFAOYSA-N,PZTKZXLFTDBJMF,FC(F)(F)c1cccc(N2CCN(Cc3cccnc3)CC2)c1,geom_drugs,True,batch1,-5.99920654296875,0.2677844166755676,0.9277052283287048,1.1931904554367063,3.026373147964477,1.0117275714874268,1.0,1.0,0.6521739363670349,0.0,2.216343641281128,0.0,0.0292458310723304,2.874235153198242,0.0235013589262962,0.0600642524659633,0.216533362865448,0.0,0.0,8.0,27.0,2.0,2.0,0.0,0.162523865699768,-5.99920654296875
PZVIJFZLBVKERF-UHFFFAOYSA-N,PZVIJFZLBVKERF,CCN(CC)C(=O)C1CCCN(Cc2ccc(OC)c(C)c2)C1,geom_drugs,True,batch1,-5.506077766418457,0.2629566490650177,3.320169448852539,4.04818058013916,1.5265371799468994,1.1710394620895386,1.0,1.0,0.52173912525177,0.0,2.319068670272827,0.0,0.0284757446497678,4.981841564178467,0.0,0.1259568780660629,0.5240415930747986,0.0,0.0,8.0,23.0,2.0,2.0,0.0,0.1387986838817596,-5.506077766418457
PZXYILUXRGTFGD-UHFFFAOYSA-O,PZXYILUXRGTFGD,[NH3+]c1ccc2c(c1)OCCOCCOCCOCCOCCO2,geom_drugs,True,batch1,-3.704744577407837,0.191514641046524,6.011473655700684,5.407962799072266,-0.2332485765218734,1.1076703071594238,0.7634539604187012,0.59416264295578,0.3913043439388275,0.0,2.276972532272339,0.0,0.0,4.822090148925781,0.2059816867113113,0.0,0.8672307729721069,0.0,0.0,1.0,10.0,2.0,2.0,0.1096190512180328,0.543136477470398,-3.704744577407837
PZYFEBSXVDEDJF-UHFFFAOYSA-N,PZYFEBSXVDEDJF,CC(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,-4.171512603759766,0.2418520599603653,3.45284104347229,4.3978376388549805,2.2353758811950684,1.0590107440948486,1.0,0.9192217588424684,0.5652173757553101,1.0,2.063852548599243,0.0,0.0,1.9287049770355225,0.6562807559967041,0.0,0.8399814963340759,0.0,0.0,6.0,17.0,3.0,2.0,0.0,0.1643042266368866,-4.171512603759766
QABSANMQMALING-UHFFFAOYSA-N,QABSANMQMALING,COc1ccc(Cl)cc1C(=O)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.710227489471436,0.2461688667535781,1.457798719406128,3.0937283039093018,2.2929041385650635,1.0479426383972168,1.0,1.0,0.739130437374115,1.0,1.8386391401290887,0.0,0.0085643446072936,6.114788055419922,0.165736973285675,0.1432730704545974,0.9692344665527344,0.0,0.0,7.0,27.0,4.0,2.0,0.0,0.327548623085022,-5.710227489471436
QADSVYFSKAJXGC-UHFFFAOYSA-N,QADSVYFSKAJXGC,Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)NC1CCCCC1,geom_drugs,True,batch1,-5.095202922821045,0.2305187433958053,2.840798139572144,4.035741806030273,2.441025972366333,1.117648720741272,1.0,1.0,0.52173912525177,2.0,1.8267313241958616,0.0,0.0,5.130062103271484,0.4890540838241577,0.0,0.4988709986209869,0.0,0.0,10.0,24.0,3.0,2.0,0.3869999945163727,0.3210584223270416,-5.095202922821045
QAPLVIGWOYYAQK-UHFFFAOYSA-N,QAPLVIGWOYYAQK,Cc1cc(C)cc(NC(=O)C2CCN(c3cnccn3)CC2)c1,geom_drugs,True,batch1,-5.566117763519287,0.251676857471466,1.2667218446731567,2.419814348220825,2.899289608001709,1.063856601715088,1.0,1.0,0.6521739363670349,0.0,2.1050362586975098,0.0,0.0,3.08117413520813,0.5309070348739624,0.0,0.8234192132949829,0.0,0.0,8.0,21.0,5.0,2.0,0.0,0.1672559678554535,-5.566117763519287
QASYRVOWGACADM-UHFFFAOYSA-N,QASYRVOWGACADM,COc1ccc(C(=O)O/N=C(\N)c2ccccc2Cl)cc1OC,geom_drugs,True,batch1,-4.890032768249512,0.2723956108093261,0.253635823726654,1.8479899168014529,3.2056167125701904,1.0206738710403442,1.0,1.0,0.739130437374115,0.0,2.3055078983306885,0.0,0.0410600826144218,2.481699228286743,0.903544008731842,0.0467131361365318,1.0,1.0,0.8453630805015564,6.0,17.0,5.0,3.0,0.3213889002799988,0.3652907311916351,-4.890032768249512
QAZBBFQPAGUDMW-UHFFFAOYSA-N,QAZBBFQPAGUDMW,CCN(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO,geom_drugs,True,batch1,-4.867249965667725,0.2301520705223083,3.0209720134735107,2.262328863143921,1.9132225513458248,1.1684874296188354,1.0,1.0,0.52173912525177,2.0,1.9751532077789309,0.0,0.0,2.841827630996704,0.9272764921188354,0.0,1.0,1.0,0.9853931069374084,9.0,22.0,3.0,1.0,0.0,0.1626610606908798,-4.867249965667725
QAZTVYNIXHBYSK-UHFFFAOYSA-N,QAZTVYNIXHBYSK,c1ccc2c(c1)C(=NCC1CCCO1)NC2=NCC1CCCO1,geom_drugs,True,batch1,-5.256009101867676,0.2169595807790756,4.88309383392334,5.072280406951904,1.0874173641204834,1.062738299369812,0.8428025841712952,0.6938678622245789,0.4347825944423675,2.0,1.8201805353164675,0.0,0.0545400530099868,4.690920829772949,0.3516377210617065,0.0950731560587883,1.0,0.0,0.0,4.0,12.0,2.0,1.0,0.0,0.1576833873987198,-5.256009101867676
QBJVLWWNEDGBIP-UHFFFAOYSA-N,QBJVLWWNEDGBIP,CCNc1nc(NCC)nc(NS(=O)(=O)c2ccc(N)cc2)n1,geom_drugs,True,batch1,-3.5077292919158936,0.2173601388931274,4.897756576538086,5.582329750061035,3.3608264923095703,1.0423799753189087,0.8591036200523376,0.5463443398475647,0.4347825944423675,0.0,2.2073652744293213,0.0,0.0,4.613310813903809,0.3405726850032806,0.0,1.0,0.0,0.0,2.0,10.0,3.0,1.0,0.4162222146987915,1.0,-3.5077292919158936
QBZLAEIWECZKME-UHFFFAOYSA-N,QBZLAEIWECZKME,O=S(=O)(NCC(c1cccnc1)N1CCOCC1)c1cccs1,geom_drugs,True,batch1,-3.8245689868927,0.2512217760086059,4.568415641784668,5.39215087890625,1.7070342302322388,1.0789676904678345,1.0,0.9232904314994812,0.47826087474823,0.0,2.205983161926269,0.0,0.0,8.131478309631348,0.0,0.0,0.4389936923980713,0.0,0.0,2.0,18.0,2.0,1.0,0.0640555545687675,0.1775934398174286,-3.8245689868927
QCESGLSKGSPLDD-UHFFFAOYSA-N,QCESGLSKGSPLDD,Cc1cccc(C)c1NC(=O)N1CCN(C2CCCCC2)CC1,geom_drugs,True,batch1,-5.503268241882324,0.2731626629829407,4.125754356384277,2.985260009765625,2.067471981048584,1.141218662261963,1.0,1.0,0.52173912525177,1.0,2.0338475704193115,0.0,0.073032796382904,3.076364755630493,0.5742112398147583,0.0733124166727066,0.8071311712265015,0.0,0.0,4.0,29.0,2.0,3.0,0.0,0.1428658664226532,-5.503268241882324
QCFVUGDGCMBHAM-VCHYOVAHSA-N,QCFVUGDGCMBHAM,CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccco2)cc1,geom_drugs,True,batch1,-5.151821613311768,0.2535386681556701,2.8642170429229736,2.3513169288635254,1.2507168054580688,1.0260932445526123,1.0,0.8932783007621765,0.5652173757553101,0.0,2.1318397521972656,0.0,0.0,5.276240825653076,0.6846875548362732,0.0,1.0,0.0,0.0,10.0,16.0,3.0,3.0,0.1924285739660263,0.277732640504837,-5.151821613311768
QCQJDVDQDIESRR-UHFFFAOYSA-N,QCQJDVDQDIESRR,Cc1ccc(CN2CCN(Cc3ccccc3)C(CCO)C2)s1,geom_drugs,True,batch1,-5.7462568283081055,0.2815354466438293,3.6111438274383545,2.8569140434265137,1.154409646987915,1.1495627164840698,1.0,1.0,0.5652173757553101,1.0,1.7868475914001465,0.0,0.0917601734399795,4.31273889541626,0.7282047271728516,0.1250514686107635,0.2423518002033233,0.0,0.0,4.0,23.0,2.0,2.0,0.0,0.0910535380244255,-5.7462568283081055
QCQWCDXVGWKAQD-UHFFFAOYSA-N,QCQWCDXVGWKAQD,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,geom_drugs,True,batch1,-6.234316349029541,0.2296444326639175,3.836969375610352,4.939311027526856,2.273683786392212,1.0470538139343262,0.9429281949996948,0.8199369311332703,0.5652173757553101,1.0,1.6811981201171875,0.0,0.0034581993240863,1.0642507076263428,0.7908925414085388,0.0108168413862586,1.0,0.0,0.0,3.0,14.0,2.0,0.0,0.0,0.2006471455097198,-6.234316349029541
QDBBFORVWWODCU-UHFFFAOYSA-N,QDBBFORVWWODCU,COc1ccc(C2NCCC3(O)CCCCC23)c(OC)c1OC,geom_drugs,True,batch1,-5.530372142791748,0.2456897795200348,3.6622722148895264,4.192543983459473,1.6823903322219849,1.1101934909820557,1.0,1.0,0.5652173757553101,1.0,2.0989060401916504,0.0,0.0112772090360522,5.805613517761231,0.0,0.1231294795870781,1.0,0.0,0.0,9.0,22.0,3.0,3.0,0.0,0.2306501269340515,-5.530372142791748
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QLNLBAZPWDVCGH-UHFFFAOYSA-N,QLNLBAZPWDVCGH,CCOc1ccc2[nH]c(C)c(CN3CCCCCC3)c(=O)c2c1,geom_drugs,True,batch1,-5.980374336242676,0.2574290037155151,0.453105479478836,1.8694006204605105,3.0946340560913086,1.1074695587158203,1.0,1.0,0.739130437374115,0.0,2.1631975173950195,0.0,0.0150552978739142,4.356664180755615,0.0,0.0420704334974288,0.4639367461204529,0.0,0.0,5.0,27.0,3.0,3.0,0.0,0.1501033157110214,-5.980374336242676
QLPHPTMTNGKARV-UHFFFAOYSA-N,QLPHPTMTNGKARV,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(Cl)cc2)CC1,geom_drugs,True,batch1,-4.7796807289123535,0.2584756910800934,3.66483736038208,4.44951868057251,2.3102903366088867,1.1147526502609253,1.0,1.0,0.52173912525177,1.0,2.0184667110443115,0.0,0.0398251712322235,3.155768156051636,0.0,0.0796893090009689,0.6899347901344299,0.0,0.0,10.0,24.0,3.0,3.0,0.0,0.1539507061243057,-4.7796807289123535
QLYOCEHYVVYYPD-UHFFFAOYSA-N,QLYOCEHYVVYYPD,CC(C)CN(CC(C)C)c1nc(N)c(C#N)c(CC#N)c1C#N,geom_drugs,True,batch1,-4.012088298797607,0.1880220025777816,5.273671627044678,6.368292331695557,2.329148054122925,1.1070107221603394,0.7894443273544312,0.7279486656188965,0.304347813129425,1.0,1.840558290481568,0.0,0.0,7.816176414489746,0.0,0.0,0.4252211451530456,0.0,0.0,4.0,17.0,1.0,2.0,0.1486666649580001,0.1623642891645431,-4.012088298797607
QMEJEWNKCUSGFW-UHFFFAOYSA-N,QMEJEWNKCUSGFW,O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1nccs1,geom_drugs,True,batch1,-5.934216022491455,0.2680049240589142,3.67464017868042,3.6103482246398926,3.3654019832611084,1.0961147546768188,1.0,1.0,0.5652173757553101,0.0,2.165696620941162,0.0,0.038138460367918,0.9605631232261658,0.938215970993042,0.133619025349617,1.0,0.0,0.0,5.0,26.0,2.0,2.0,0.0,0.1650611013174057,-5.934216022491455
QMFOXZXFXUJYET-UHFFFAOYSA-O,QMFOXZXFXUJYET,CCOc1ccc2nc3c(cc2c1)C[NH+](CCOC)C(=NC)S3,geom_drugs,True,batch1,-5.22598934173584,0.2593403160572052,2.620913028717041,1.716246485710144,1.756047010421753,1.0837275981903076,1.0,1.0,0.695652186870575,0.0,2.39715576171875,0.0,0.0183040611445903,5.610177516937256,0.6969553232192993,0.0782071948051452,0.2169611603021621,0.0,0.0,3.0,21.0,3.0,0.0,0.0,0.1459508538246154,-5.22598934173584
QMTDKVJOBKJVSL-UHFFFAOYSA-N,QMTDKVJOBKJVSL,Cc1c(Cl)cccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,geom_drugs,True,batch1,-6.847440242767334,0.2444943785667419,1.049113392829895,2.7405765056610107,2.7267391681671143,1.013275980949402,1.0,1.0,0.782608687877655,1.0,1.9452781677246087,0.0,0.0,3.031311273574829,0.5839639902114868,0.0,0.9302417039871216,0.0,0.0,7.0,20.0,5.0,0.0,0.0141666671261191,0.4589706659317016,-6.847440242767334
QMTJTRVMOUJAOT-UHFFFAOYSA-N,QMTJTRVMOUJAOT,CC(C)N1CCN(Cc2ccccc2C(F)(F)F)CC1CCO,geom_drugs,True,batch1,-6.730705261230469,0.2424429953098297,2.442604780197144,1.678759217262268,2.1703500747680664,1.0996129512786863,1.0,1.0,0.739130437374115,1.0,1.6290678977966309,0.0,0.0036958639975637,0.1754784882068634,0.9949538707733154,0.0363846495747566,1.0,0.0,0.0,12.0,27.0,2.0,2.0,0.0,0.2043097019195556,-6.730705261230469
QMVGBTHMAMOUMG-UHFFFAOYSA-N,QMVGBTHMAMOUMG,O=C(c1ccco1)N1CCN(C(=S)NC2CC3CCC2C3)CC1,geom_drugs,True,batch1,-6.34441614151001,0.2310163080692291,3.3545172214508057,4.1998395919799805,3.0820558071136475,1.0875412225723269,1.0,1.0,0.6086956262588501,2.0,1.8326516151428225,0.0,0.0,2.95691990852356,0.0,0.0,0.495525598526001,0.0,0.0,3.0,21.0,4.0,2.0,0.0,0.1744812130928039,-6.34441614151001
QMZWDELKHYMLMH-UHFFFAOYSA-N,QMZWDELKHYMLMH,COc1ccc(N2CCOCC2)c(NC(=O)c2cccnc2)c1,geom_drugs,True,batch1,-4.833085060119629,0.1815485656261444,4.733899116516113,5.855943202972412,2.11659836769104,1.022996425628662,0.7511878609657288,0.5463443398475647,0.3913043439388275,1.0,2.0369043350219727,0.0,0.0,4.142405986785889,0.2879199385643005,0.0,0.6551002860069275,0.0,0.0,4.0,10.0,3.0,1.0,0.0307500008493661,0.1701726615428924,-4.833085060119629
QNCWBBRDUXIFFV-UHFFFAOYSA-N,QNCWBBRDUXIFFV,Cc1cc2oc(=O)cc(CN3CCCCC3C)c2cc1C(C)C,geom_drugs,True,batch1,-5.510804653167725,0.2585598528385162,4.063266277313232,3.71850848197937,0.5359882712364197,1.1280286312103271,1.0,1.0,0.47826087474823,1.0,1.9116051197052,0.0,0.0403384156525135,4.850584506988525,0.4456906616687774,0.079711303114891,0.9460928440093994,1.0,0.3478187024593353,17.0,23.0,0.0,1.0,0.0,0.1675742417573928,-5.510804653167725
QNDMOIQOUYMSOU-UHFFFAOYSA-O,QNDMOIQOUYMSOU,O=C(c1ccccc1F)N1CC[NH+](Cc2cccc(Cl)c2)CC1,geom_drugs,True,batch1,-6.838741302490234,0.3044399619102478,2.524284601211548,1.9831329584121704,3.1107096672058105,1.062595009803772,1.0,1.0,0.6521739363670349,0.0,2.262019634246826,0.0,0.1171532869338989,3.1489219665527344,0.7968173027038574,0.1172297224402427,0.7308898568153381,0.0,0.0,6.0,24.0,3.0,2.0,0.0,0.1280859559774398,-6.838741302490234
QNGOMMGOFDOART-UHFFFAOYSA-O,QNGOMMGOFDOART,CCOC(=O)C1CCC[NH+](CCC(=O)Nc2ccccc2C)C1,geom_drugs,True,batch1,-5.166494369506836,0.2565795481204986,3.823281764984131,4.279925346374512,2.1171343326568604,1.1243871450424194,1.0,0.9970521926879884,0.5652173757553101,0.0,2.174121618270874,0.0,0.0136350337415933,5.779281139373779,0.4031148850917816,0.0719387605786323,1.0,0.0,0.0,5.0,20.0,3.0,2.0,0.0,0.122031532227993,-5.166494369506836
QNPZGGRJEIUTBD-UHFFFAOYSA-N,QNPZGGRJEIUTBD,CCN1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1,geom_drugs,True,batch1,-4.918550968170166,0.2342929989099502,3.262823343276977,3.792373418807984,2.228400468826294,1.1297777891159058,1.0,0.8495286703109741,0.6086956262588501,2.0,1.874012112617493,0.0,0.0086707798764109,5.8625898361206055,0.2919028997421264,0.1020488664507865,1.0,0.0,0.0,6.0,17.0,5.0,2.0,0.1045238077640533,0.1421074569225311,-4.918550968170166
QNUFVMLWWBQRBW-UHFFFAOYSA-N,QNUFVMLWWBQRBW,CC(=O)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1,geom_drugs,True,batch1,-6.354220867156982,0.2705717384815216,1.134020447731018,2.262251853942871,3.3409106731414795,1.050580620765686,1.0,1.0,0.695652186870575,0.0,2.3185296058654785,0.0,0.040834691375494,4.189165592193604,0.0,0.1043020784854888,0.901540756225586,0.0,0.0,7.0,21.0,4.0,1.0,0.2982499897480011,0.1550229787826538,-6.354220867156982
QOGUCVHTQTUGNL-UHFFFAOYSA-N,QOGUCVHTQTUGNL,CCN(CC(=O)Nc1ccc(C)c(F)c1)CC(=O)NC(C)(C)C,geom_drugs,True,batch1,-6.244958877563477,0.268447995185852,3.4765007495880127,4.268959999084473,1.9828928709030151,1.1304086446762085,1.0,0.8961308598518372,0.52173912525177,3.0,2.01291561126709,0.0,0.1068058311939239,3.320429801940918,0.7666090130805969,0.1071937903761863,1.0,0.0,0.0,8.0,17.0,2.0,2.0,0.0096000004559755,0.1720361858606338,-6.244958877563477
QOIKANQFACDYHM-UHFFFAOYSA-N,QOIKANQFACDYHM,Cc1ccc(NC(=S)NNc2ncc(C(F)(F)F)cc2Cl)cc1,geom_drugs,True,batch1,-5.827952861785889,0.2597750425338745,0.8691989779472351,2.4548332691192627,2.624551296234131,1.0037275552749634,1.0,1.0,0.782608687877655,0.0,2.2784714698791504,0.0,0.0098442714661359,3.8591673374176025,0.6421914100646973,0.0109738493338227,0.2630398273468017,0.0,0.0,4.0,16.0,4.0,1.0,0.0,0.3458439111709595,-5.827952861785889
QOOVZEKTHKXNJJ-UHFFFAOYSA-O,QOOVZEKTHKXNJJ,OCCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch1,-5.996465682983398,0.2511036396026611,0.6358732581138611,2.222736358642578,2.7957804203033447,1.143455147743225,1.0,1.0,0.6086956262588501,2.0,1.840201735496521,0.0,0.0462696999311447,4.563759326934815,0.2074958384037017,0.1473181098699569,0.4304195344448089,0.0,0.0,4.0,20.0,2.0,2.0,0.0,0.154181033372879,-5.996465682983398
QOQGQUQHUGBHKP-UHFFFAOYSA-N,QOQGQUQHUGBHKP,Cc1ccc(NNC2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1,geom_drugs,True,batch1,-7.118348598480225,0.2536006271839142,1.482588529586792,2.988653421401977,2.877040147781372,1.0251755714416504,1.0,1.0,0.695652186870575,0.0,2.111800193786621,0.0,0.0,2.937786817550659,0.0,0.0,0.3109408318996429,0.0,0.0,4.0,19.0,5.0,1.0,0.0240000002086162,0.1954959481954574,-7.118348598480225
QOQZNBFZGNYVSO-UHFFFAOYSA-N,QOQZNBFZGNYVSO,COc1cccc(N2CCN(C(=S)NCc3ccco3)CC2)c1,geom_drugs,True,batch1,-5.773828506469727,0.2511062324047088,1.1546584367752075,2.436413526535034,3.093046426773072,1.0836129188537598,1.0,1.0,0.695652186870575,0.0,2.2271265983581543,0.0,0.0,4.630561828613281,0.1762417703866958,0.0,1.0,0.0,0.0,2.0,24.0,3.0,2.0,0.0,0.1583894193172454,-5.773828506469727
QOSVUAKVRYRTKA-UHFFFAOYSA-N,QOSVUAKVRYRTKA,CCCS(=O)(=O)c1cnc(C2COc3ccccc3O2)nc1N,geom_drugs,True,batch1,-6.194732666015625,0.234484925866127,2.6678900718688965,2.485648393630981,2.321998357772827,1.0133906602859497,1.0,0.9192217588424684,0.6086956262588501,2.0,1.7231714725494385,0.0,0.0,0.9814306497573853,0.8255252242088318,0.0,1.0,0.0,0.0,2.0,17.0,4.0,3.0,0.4228571355342865,0.1625946015119552,-6.194732666015625
QOWWWQKNXCZUNZ-UHFFFAOYSA-N,QOWWWQKNXCZUNZ,CC(C)N(CCc1ccncc1)C(=S)Nc1ccc(F)c(Cl)c1,geom_drugs,True,batch1,-4.166595458984375,0.2506541311740875,2.3858208656311035,1.9339797496795648,3.0710866451263428,1.1074695587158203,1.0,1.0,0.6521739363670349,0.0,2.267726182937622,0.0,0.0,2.213665723800659,0.6347048878669739,0.0,0.4477470815181732,0.0,0.0,14.0,27.0,3.0,2.0,0.0,0.2050733715295791,-4.166595458984375
QOXMFBOCSDHEKJ-UHFFFAOYSA-N,QOXMFBOCSDHEKJ,O=C(O)CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12,geom_drugs,True,batch1,-3.352630853652954,0.1863372772932052,4.85076379776001,4.278878211975098,1.446441888809204,0.9563871026039124,0.6977826356887817,0.5244695544242859,0.3478260934352875,0.0,2.324602603912353,0.0,0.0,5.66925048828125,0.3813396692276001,0.0,0.4359015524387359,0.0,0.0,4.0,11.0,3.0,3.0,0.4200555682182312,0.1664652377367019,-3.352630853652954
QPANZANXHHFZQF-UHFFFAOYSA-N,QPANZANXHHFZQF,Cc1cc(C)cc(NC(=S)N2CCC(NC(=O)C3CC3)CC2)c1,geom_drugs,True,batch1,-5.046613693237305,0.2503158450126648,1.5523070096969604,3.221586942672729,2.688517570495605,1.1387813091278076,1.0,1.0,0.695652186870575,0.0,2.2854835987091064,0.0,0.0,2.456754446029663,0.7113834023475647,0.0,0.6633730530738831,0.0,0.0,9.0,22.0,4.0,3.0,0.0,0.2237974256277084,-5.046613693237305
QPBIXFJZKOVURN-UHFFFAOYSA-N,QPBIXFJZKOVURN,O=C(CN1CCCc2ccccc21)Nc1ccccc1[N+](=O)[O-],geom_drugs,True,batch1,-5.627838134765625,0.2559081017971039,2.35007119178772,3.6759092807769775,2.7107975482940674,0.9981075525283812,1.0,1.0,0.739130437374115,0.0,2.172204732894897,0.0,0.0,0.7998830676078796,0.935901403427124,0.0,1.0,0.0,0.0,4.0,19.0,6.0,2.0,0.257999986410141,0.1757678240537643,-5.627838134765625
QPHMOJIRVMWBBS-UHFFFAOYSA-N,QPHMOJIRVMWBBS,O=C(Cc1ccccc1)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,-5.354660034179688,0.296809047460556,1.1876745223999023,2.42034912109375,2.90486478805542,1.069734811782837,1.0,1.0,0.6086956262588501,0.0,2.1784327030181885,0.0,0.1007215678691864,1.9790223836898804,0.9291922450065612,0.1462118327617645,1.0,1.0,0.3105554282665252,10.0,21.0,3.0,3.0,0.0,0.1036663800477981,-5.354660034179688
QPKYCDJORCUZRV-APSNUPSMSA-N,QPKYCDJORCUZRV,O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccc(Br)cc1,geom_drugs,True,batch1,-4.272843360900879,0.2340289950370788,3.8890318870544434,2.8776602745056152,0.8649699091911316,1.0071971416473389,0.956031322479248,0.5463443398475647,0.52173912525177,1.0,1.9684971570968628,0.0,0.0,4.957767009735107,0.4374890029430389,0.0,0.97211354970932,1.0,0.3934009075164795,7.0,10.0,6.0,4.0,0.801111102104187,0.1687916219234466,-4.272843360900879
QPNWPFVICLCAAX-UHFFFAOYSA-N,QPNWPFVICLCAAX,CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1,geom_drugs,True,batch1,-5.585774898529053,0.2407908588647842,3.8575594425201416,4.717073917388916,1.6580383777618408,1.0989820957183838,1.0,1.0,0.52173912525177,1.0,1.761583924293518,0.0,0.0,3.389019012451172,0.4603116512298584,0.0,0.6240774989128113,0.0,0.0,11.0,23.0,3.0,2.0,0.1430000066757202,0.1620486378669738,-5.585774898529053
QPQPTAJCKXEECO-UHFFFAOYSA-N,QPQPTAJCKXEECO,O=C(CNc1cccc([N+](=O)[O-])c1)NCCCc1ccccc1,geom_drugs,True,batch1,-5.74603796005249,0.2425915300846099,2.115926742553711,3.643332719802856,2.2452707290649414,1.042236566543579,1.0,1.0,0.695652186870575,1.0,2.0450947284698486,0.0,0.0,6.904524803161621,0.2317850142717361,0.0,0.7846364974975586,0.0,0.0,8.0,26.0,3.0,1.0,0.2022500038146972,0.360117644071579,-5.74603796005249
QPSXIEBPZQMHPJ-UHFFFAOYSA-N,QPSXIEBPZQMHPJ,O=C(Nc1ccc(F)cc1)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch1,-4.847871780395508,0.2434179484844207,5.179919719696045,5.804533958435059,2.9691030979156494,1.031684637069702,1.0,0.949233889579773,0.4347825944423675,1.0,1.8693526983261108,0.0,0.0005267357919365,7.0647501945495605,0.0,0.0440869629383087,0.3097051382064819,0.0,0.0,5.0,20.0,1.0,2.0,0.0,0.1866305023431778,-4.847871780395508
QPUJLRDPEGPWFZ-UHFFFAOYSA-O,QPUJLRDPEGPWFZ,CCC(=O)c1ccc(OCC(O)C[NH+]2CC(C)OC(C)C2)cc1,geom_drugs,True,batch1,-4.977469444274902,0.2565309107303619,1.6222301721572876,2.9238500595092773,2.34804916381836,1.141706109046936,1.0,0.9970521926879884,0.6086956262588501,1.0,1.975602865219116,0.0,0.0360810793936252,5.463390350341797,0.3654543757438659,0.1298658996820449,0.4188361465930938,0.0,0.0,8.0,20.0,4.0,4.0,0.0026666666381061,0.1512938439846038,-4.977469444274902
QPULPCNTOBKWBV-UHFFFAOYSA-N,QPULPCNTOBKWBV,CC1CC(C)(C)NC(=S)N1CCC(=O)NCc1ccc(F)cc1,geom_drugs,True,batch1,-6.3235297203063965,0.2404455840587616,0.5396648049354553,1.8383479118347168,3.391502141952514,1.124215006828308,1.0,0.9970521926879884,0.6521739363670349,1.0,1.959829926490784,0.0,0.0,1.807554841041565,0.4540848135948181,0.0,0.9509407877922058,0.0,0.0,9.0,20.0,4.0,3.0,0.0,0.1939097493886947,-6.3235297203063965
QQABERYJRFSJKQ-UHFFFAOYSA-N,QQABERYJRFSJKQ,CN1CCN(C(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1,geom_drugs,True,batch1,-4.5418219566345215,0.2939119338989258,2.0341079235076904,2.186996459960937,2.941955089569092,1.116501808166504,1.0,0.927359104156494,0.6521739363670349,0.0,2.2597548961639404,0.0,0.0963985547423362,4.417511940002441,0.4171187579631805,0.1396410316228866,1.0,0.0,0.0,8.0,21.0,6.0,1.0,0.0154999997466802,0.2734770476818084,-4.5418219566345215
QQCGUFHSSQQWFK-UHFFFAOYSA-N,QQCGUFHSSQQWFK,COc1cccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1,geom_drugs,True,batch1,-5.337405681610107,0.2491594105958938,1.766785740852356,2.813368558883667,3.394244432449341,0.973075270652771,1.0,1.0,0.6521739363670349,1.0,1.923672556877136,0.0,0.0001917987246997,6.913389205932617,0.1036478355526924,0.0120510710403323,0.3999291360378265,0.0,0.0,2.0,20.0,4.0,2.0,0.0990666672587394,0.1537837833166122,-5.337405681610107
QQGNDQVWIIZEIC-UHFFFAOYSA-N,QQGNDQVWIIZEIC,COc1ccc(CN2CCN(c3ccccn3)CC2)c(OC)c1,geom_drugs,True,batch1,-5.7347187995910645,0.3104672431945801,3.339996337890625,3.2146472930908203,2.7162764072418213,1.074810028076172,1.0,1.0,0.5652173757553101,0.0,2.214078664779663,0.0,0.1314064711332321,3.6905386447906494,0.3175237774848938,0.1395540982484817,0.4834990501403808,0.0,0.0,5.0,22.0,3.0,2.0,0.0,0.1862742006778717,-5.7347187995910645
QQICBDDTOCDQPL-UHFFFAOYSA-N,QQICBDDTOCDQPL,O=C(NNc1ccc([N+](=O)[O-])cc1)C1CC2CCCC(C1)C2=O,geom_drugs,True,batch1,-5.730846881866455,0.2542292177677154,2.2747340202331543,3.6424720287323,2.234448432922364,1.016573429107666,1.0,0.8454599976539612,0.6521739363670349,0.0,2.132088422775269,0.0,0.0,1.8254715204238887,0.6389232277870178,0.0,1.0,0.0,0.0,5.0,16.0,6.0,0.0,0.590571403503418,0.1683543026447296,-5.730846881866455
QQQDGXMTSKIYGN-UHFFFAOYSA-N,QQQDGXMTSKIYGN,Cc1ccc(NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch1,-4.521170139312744,0.2435812652111053,4.4781494140625,4.673930644989014,1.3832696676254272,1.123670220375061,0.9725199937820436,0.7976417541503906,0.4347825944423675,0.0,2.143890857696533,0.0,0.0,5.38655948638916,0.4421196281909942,0.0,0.7710820436477661,0.0,0.0,7.0,16.0,2.0,2.0,0.0,0.1539883762598037,-4.521170139312744
QQVYQPRHMJHHHO-NTEUORMPSA-O,QQVYQPRHMJHHHO,O=C(/C=C/c1ccccc1)Nc1ccc([NH+]2CCCCC2)cc1,geom_drugs,True,batch1,-5.424588680267334,0.2511041760444641,2.376772403717041,2.9638819694519043,1.492022156715393,1.083698868751526,1.0,1.0,0.6521739363670349,0.0,2.1771719455718994,0.0,0.0,4.667043209075928,0.2640605866909027,0.0,0.5613682866096497,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.5707403421401978,-5.424588680267334
QRAQFMGBNQWDKW-INIZCTEOSA-N,QRAQFMGBNQWDKW,C=CCN=C1N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CC,geom_drugs,True,batch1,-2.9081006050109863,0.2411148399114608,4.566522598266602,4.960737228393555,1.6281161308288574,1.0908960103988647,1.0,0.949233889579773,0.52173912525177,2.0,1.861695408821106,0.0,0.022600058466196,4.844224452972412,0.3556810617446899,0.044425830245018,1.0,0.0,0.0,8.0,20.0,3.0,1.0,0.0,0.1192255690693855,-2.9081006050109863
QREAJHCTKAQKPY-UHFFFAOYSA-N,QREAJHCTKAQKPY,CCOC(=O)NC1(Nc2cccc(Cl)c2)Oc2ccccc2O1,geom_drugs,True,batch1,-5.03497314453125,0.2550824582576751,3.7136402130126953,4.492101192474365,1.9871124029159544,1.0037848949432373,1.0,0.7198113203048706,0.5652173757553101,1.0,2.0547707080841064,0.0,0.0216507073491811,4.277224540710449,0.338553249835968,0.0289375856518745,0.2224727421998977,0.0,0.0,3.0,13.0,5.0,2.0,0.1225000023841857,0.2171641141176223,-5.03497314453125
QRKFYUKUGTZALL-UHFFFAOYSA-O,QRKFYUKUGTZALL,O=[N+]([O-])c1cc(S(=O)(=O)NCCC[NH+]2CCOCC2)ccc1Cl,geom_drugs,True,batch1,-5.134281158447266,0.2736667096614837,0.7110886573791504,1.2222580909729004,2.8710427284240723,1.0728315114974976,1.0,1.0,0.6521739363670349,0.0,2.425176858901977,0.0,0.049501322209835,4.128996849060059,0.0,0.1228427812457084,0.2802017033100128,0.0,0.0,4.0,21.0,4.0,1.0,0.3581666648387909,0.2289948910474777,-5.134281158447266
QRKNYINSBXBIGH-UHFFFAOYSA-N,QRKNYINSBXBIGH,COc1ccccc1CNC(=S)Nc1ccc(S(N)(=O)=O)cc1,geom_drugs,True,batch1,-4.779130458831787,0.23167684674263,0.7285204529762268,1.2063006162643433,3.1795313358306885,1.063856601715088,1.0,0.8932783007621765,0.6086956262588501,2.0,1.9561303853988647,0.0,0.0,5.05280876159668,0.4242492616176605,0.0,0.8968839049339294,1.0,0.6089721918106079,6.0,16.0,2.0,3.0,0.1858333349227905,0.4203069806098938,-4.779130458831787
QRLIGEHLZYBXOP-UHFFFAOYSA-N,QRLIGEHLZYBXOP,Cc1ccc(SCCOCCN2CCc3ccccc3C2)cc1,geom_drugs,True,batch1,-5.46124792098999,0.2460505813360214,2.7041256427764893,4.157757759094238,2.1990318298339844,1.1432257890701294,1.0,1.0,0.5652173757553101,1.0,2.037449598312378,0.0,0.012814987450838,5.737082481384277,0.1429880559444427,0.128119021654129,0.5049455165863037,0.0,0.0,6.0,23.0,2.0,2.0,0.0,0.1803891807794571,-5.46124792098999
QRNBGUMZWNAQGI-UHFFFAOYSA-N,QRNBGUMZWNAQGI,CCOc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1,geom_drugs,True,batch1,-4.950698375701904,0.2433583736419677,2.8393630981445312,3.908215045928955,2.3376851081848145,1.0288459062576294,1.0,0.8973469734191895,0.47826087474823,1.0,1.9353899955749512,0.0,0.0,8.210896492004395,0.0,0.0,1.0,0.0,0.0,7.0,18.0,2.0,3.0,0.0,0.1509407013654709,-4.950698375701904
QRRHKNMIDAJCCI-UHFFFAOYSA-O,QRRHKNMIDAJCCI,CC(C)(c1ccccc1)c1ccc(OCCC[NH2+]CCO)cc1,geom_drugs,True,batch1,-5.820240497589111,0.2785429358482361,1.01775860786438,2.4316511154174805,3.217597723007202,1.1534336805343628,1.0,1.0,0.5652173757553101,1.0,1.7191095352172852,0.0,0.0851591005921363,4.553513526916504,0.4954532086849212,0.1346287429332733,0.2790756821632385,1.0,0.2539867758750915,10.0,26.0,1.0,3.0,0.0,0.155915081501007,-5.820240497589111
QSAYUFLRSCGDQM-UHFFFAOYSA-N,QSAYUFLRSCGDQM,CN1CCc2cc3c(c4c2C1CC41CCC(=NO)CC1)OCO3,geom_drugs,True,batch1,-4.267518997192383,0.3203199803829193,4.851677894592285,5.122248649597168,1.1420572996139526,1.029132604598999,0.9928765296936036,0.8495286703109741,0.4347825944423675,0.0,2.296020984649658,0.0,0.1528017520904541,3.703781843185425,0.3288012742996216,0.1628110557794571,0.3838132619857788,0.0,0.0,3.0,18.0,2.0,2.0,0.0,0.1530971676111221,-4.267518997192383
QSFBNMBEIQKORM-UHFFFAOYSA-N,QSFBNMBEIQKORM,O=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2ccccc2O)CC1,geom_drugs,True,batch1,-7.893303394317627,0.2439629137516021,1.5247418880462646,1.285063862800598,2.460975646972656,1.0200716257095337,1.0,1.0,0.8260869383811951,1.0,2.059114933013916,0.0,0.0,2.8845973014831543,0.6633495688438416,0.0,1.0,0.0,0.0,10.0,26.0,5.0,3.0,0.1368055492639541,0.1944303810596466,-7.893303394317627
QSGXRGMHDJFXQW-UHFFFAOYSA-N,QSGXRGMHDJFXQW,COCCCC1CCN(Cc2nc(-c3ccccc3)no2)CC1,geom_drugs,True,batch1,-5.07843542098999,0.3085780739784241,2.167842626571656,1.698828101158142,3.08344841003418,1.1037992238998413,1.0,1.0,0.695652186870575,0.0,2.251289367675781,0.0,0.1285949498414993,2.716771125793457,0.3817216157913208,0.1363254487514495,0.9245457053184508,0.0,0.0,6.0,22.0,4.0,2.0,0.0,0.1573279052972793,-5.07843542098999
QSMANPQWMAPYKO-UHFFFAOYSA-N,QSMANPQWMAPYKO,O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCc1ccccc1,geom_drugs,True,batch1,-4.715664863586426,0.2535521388053894,4.160069942474365,4.220890522003174,0.7931333184242249,1.0258924961090088,1.0,0.949233889579773,0.47826087474823,0.0,2.351571083068848,0.0,0.0,5.899276256561279,0.1004131138324737,0.0,0.7505166530609131,0.0,0.0,10.0,20.0,2.0,2.0,0.0424444451928138,0.1353297233581543,-4.715664863586426
QSOSSPMYMQHVQZ-UHFFFAOYSA-N,QSOSSPMYMQHVQZ,CC1(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)CC1(Cl)Cl,geom_drugs,True,batch1,-4.710370063781738,0.2505598664283752,1.1032724380493164,2.503354549407959,3.4211173057556152,1.114322543144226,1.0,1.0,0.782608687877655,0.0,2.23423171043396,0.0,0.0,4.531899452209473,0.220096156001091,0.0,0.7293200492858887,0.0,0.0,11.0,23.0,5.0,1.0,0.1503333300352096,0.3057587742805481,-4.710370063781738
QSTBRYRYLZWOMN-UHFFFAOYSA-N,QSTBRYRYLZWOMN,O=C1c2ccccc2NC2(CCCCC2)N1c1ccc(O)cc1,geom_drugs,True,batch1,-5.023559093475342,0.2518987655639648,4.038022518157959,4.775709629058838,1.7497947216033936,1.0238566398620603,0.9928296208381652,0.7935730814933777,0.52173912525177,0.0,2.294602155685425,0.0,0.0,1.0542099475860596,0.9762608408927916,0.0,1.0,1.0,0.8923859000205994,4.0,14.0,3.0,1.0,0.0,0.3329859972000122,-5.023559093475342
QSYVKGXOCGKKCB-UHFFFAOYSA-N,QSYVKGXOCGKKCB,Nn1c(SCC(=O)NC2CCS(=O)(=O)C2)nnc1-c1cccs1,geom_drugs,True,batch1,-6.535133361816406,0.2523215115070343,1.0016695261001587,1.4569227695465088,2.453604936599731,1.0477992296218872,1.0,0.520400881767273,0.5652173757553101,0.0,2.115128517150879,0.0,0.0,2.094645023345948,0.4607013463973999,0.0,1.0,0.0,0.0,3.0,9.0,6.0,2.0,0.749625027179718,0.2386879622936248,-6.535133361816406
QSYXPLNCWYFNQS-UHFFFAOYSA-N,QSYXPLNCWYFNQS,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1,geom_drugs,True,batch1,-4.681967258453369,0.230458065867424,4.2703142166137695,4.796075820922852,1.691873550415039,1.001548409461975,0.9053905010223388,0.7676295638084412,0.47826087474823,1.0,1.8743847608566284,0.0,0.0190061461180448,5.139835834503174,0.568431556224823,0.0486914478242397,0.8100374937057495,2.0,0.6274517774581909,5.0,13.0,2.0,4.0,0.1451999992132187,0.136077344417572,-4.681967258453369
QTDWUILPNWDZMW-UHFFFAOYSA-N,QTDWUILPNWDZMW,CCC1CCCCN1C1Sc2ccc(C(=O)OC)cc2NC1=O,geom_drugs,True,batch1,-6.575497150421143,0.274210661649704,1.7126836776733398,1.2379703521728516,2.329829454421997,1.0859928131103516,1.0,1.0,0.782608687877655,0.0,2.121817350387573,0.0,0.0514661036431789,1.880735158920288,0.6565584540367126,0.0795223712921142,1.0,1.0,0.3146012127399444,8.0,28.0,3.0,2.0,0.0,0.1052774265408515,-6.575497150421143
QTJCBJBIQYQECX-UHFFFAOYSA-N,QTJCBJBIQYQECX,Cc1ccsc1C(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1,geom_drugs,True,batch1,-5.579305171966553,0.3050926625728607,3.435346841812134,3.24755597114563,0.7745810747146606,1.1171612739562988,1.0,1.0,0.6521739363670349,0.0,2.1523587703704834,0.0,0.1212623640894889,3.828926086425781,0.6589768528938293,0.1338665634393692,1.0,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1924411952495575,-5.579305171966553
QTKSZRFHSFUIHK-UHFFFAOYSA-N,QTKSZRFHSFUIHK,CC(C)(C)n1nnnc1C(c1ccncc1)N1CCCCCC1,geom_drugs,True,batch1,-3.440960645675659,0.2226051390171051,4.5555267333984375,4.629891872406006,1.040071725845337,1.1118565797805786,0.8946895599365234,0.7716982960700989,0.4347825944423675,1.0,2.0971176624298096,0.0,0.0185344778001308,5.882667064666748,0.3025560975074768,0.112034648656845,0.4123094379901886,0.0,0.0,6.0,15.0,2.0,1.0,0.0,0.1658334881067276,-3.440960645675659
QTKYWMORVDKILO-UHFFFAOYSA-N,QTKYWMORVDKILO,CS(=O)(=O)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1,geom_drugs,True,batch1,-5.959961414337158,0.302584171295166,0.9896572828292848,2.272847890853882,3.2102506160736084,1.1409032344818115,1.0,1.0,0.6521739363670349,0.0,2.385098695755005,0.0,0.1161866635084152,2.707669734954834,0.7085441946983337,0.1234449595212936,1.0,0.0,0.0,11.0,30.0,2.0,1.0,0.0,0.1730520278215408,-5.959961414337158
QTWCCGFQGAIQCI-UHFFFAOYSA-N,QTWCCGFQGAIQCI,COc1ccc(NCC(=O)Nc2ccc(Br)cc2F)c(OC)c1,geom_drugs,True,batch1,-5.444654941558838,0.2525165677070617,1.0612376928329468,2.491684913635254,3.320474624633789,1.0437276363372805,1.0,1.0,0.782608687877655,0.0,2.309677839279175,0.0,0.0,2.9633710384368896,0.5781527161598206,0.0,0.5317502617835999,0.0,0.0,7.0,22.0,5.0,4.0,0.0,0.1919715106487274,-5.444654941558838
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QZHSXBJTUQWMJP-UHFFFAOYSA-N,QZHSXBJTUQWMJP,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(F)c1,geom_drugs,True,batch1,-6.198350429534912,0.243982046842575,2.028326749801636,3.0291476249694824,3.1107637882232666,1.0198136568069458,1.0,1.0,0.695652186870575,1.0,1.8473563194274905,0.0,0.0,5.012443065643311,0.2327460944652557,0.0,0.573323130607605,0.0,0.0,6.0,20.0,4.0,3.0,0.0,0.1271240562200546,-6.198350429534912
QZKUTISYFKZPGN-UHFFFAOYSA-N,QZKUTISYFKZPGN,CC(=O)N(C)c1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1,geom_drugs,True,batch1,-5.666815757751465,0.2431374341249466,1.5747014284133911,1.8802258968353271,3.320064067840576,1.032401442527771,1.0,1.0,0.6521739363670349,1.0,2.0596206188201904,0.0,0.0,4.46879768371582,0.5535314083099365,0.0,0.0913553684949874,0.0,0.0,5.0,21.0,3.0,2.0,0.273250013589859,0.2423397153615951,-5.666815757751465
QZNUECZIZNBPFR-UHFFFAOYSA-N,QZNUECZIZNBPFR,Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)NCCCN1CCOCC1,geom_drugs,True,batch1,-5.29857873916626,0.2573007941246032,0.9753427505493164,2.627830982208252,2.584789037704468,1.0694479942321775,1.0,1.0,0.695652186870575,1.0,1.8404713869094849,0.0,0.0351278819143772,2.391173839569092,0.0,0.0827390924096107,1.0,0.0,0.0,8.0,20.0,6.0,5.0,0.472555547952652,0.1872688680887222,-5.29857873916626
QZQMRHWXUFKJAW-WJDWOHSUSA-N,QZQMRHWXUFKJAW,CC1C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1,geom_drugs,True,batch1,-5.969081401824951,0.2449178397655487,2.883953332901001,4.214728355407715,2.394355535507202,1.0398279428482056,1.0,1.0,0.6521739363670349,1.0,2.049912691116333,0.0,0.0048911739140748,5.815583229064941,0.1672959178686142,0.0541034638881683,0.143130362033844,0.0,0.0,10.0,30.0,2.0,0.0,0.2111250013113021,0.4385084807872772,-5.969081401824951
QZRPYVVFPOXUKI-UHFFFAOYSA-N,QZRPYVVFPOXUKI,Nc1nc(NCc2ccco2)nc(N2CCCCC2)c1[N+](=O)[O-],geom_drugs,True,batch1,-6.897162914276123,0.2574903070926666,2.888035774230957,3.2380151748657227,1.328471541404724,0.9991397857666016,1.0,0.9232904314994812,0.739130437374115,1.0,1.7914122343063354,0.0,0.0259761586785316,3.351770401000977,0.0,0.0522523522377014,0.5668850541114807,0.0,0.0,10.0,19.0,8.0,4.0,0.938518524169922,0.2691459655761719,-6.897162914276123
QZUDBNBUXVUHMW-UHFFFAOYSA-N,QZUDBNBUXVUHMW,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,geom_drugs,True,batch1,-5.462812900543213,0.237611636519432,3.966342210769653,3.2280290126800537,1.3164294958114624,1.049978494644165,0.9781801104545592,0.8292453289031982,0.52173912525177,1.0,1.8608338832855225,0.0,0.0018752325559034,7.363307952880859,0.6464832425117493,0.1428816169500351,0.4937885999679565,1.0,0.3102270662784576,4.0,13.0,2.0,2.0,0.0,0.1840073466300964,-5.462812900543213
QZWDDESMBGPGEG-UHFFFAOYSA-N,QZWDDESMBGPGEG,CCN(CC)CCNC(=O)c1cc2c(s1)-c1ccccc1SC2,geom_drugs,True,batch1,-4.927615642547607,0.300914466381073,1.4614475965499878,2.9365220069885254,2.677639961242676,1.129605770111084,1.0,1.0,0.695652186870575,0.0,2.3508453369140625,0.0,0.1122704818844795,3.575138807296753,0.5795494914054871,0.1162907183170318,0.4450249075889587,0.0,0.0,9.0,22.0,3.0,2.0,0.0,0.5512027740478516,-4.927615642547607
QZYBAPIBVUQAFH-UHFFFAOYSA-N,QZYBAPIBVUQAFH,CC(C)S(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,geom_drugs,True,batch1,-6.434354782104492,0.2509390115737915,3.2795398235321045,4.342692852020264,1.8988666534423828,1.0914121866226196,1.0,0.9792460799217224,0.5652173757553101,0.0,2.4036734104156494,0.0,1.0629020835040135e-05,9.185785293579102,0.0,0.165072813630104,0.0712765082716941,0.0,0.0,4.0,23.0,4.0,1.0,0.0,0.1467262357473373,-6.434354782104492
QZYKDEWJBZKWJS-UHFFFAOYSA-N,QZYKDEWJBZKWJS,O=C(CCN1CCCCC1)Nn1c(=S)[nH]c2ccccc2c1=O,geom_drugs,True,batch1,-5.97300386428833,0.2664261162281036,0.9963383674621582,2.573658227920532,2.815096139907837,1.058666706085205,1.0,0.8454599976539612,0.695652186870575,1.0,1.8496147394180296,0.0,0.0545800551772117,3.975736379623413,0.2500852942466736,0.1268820017576217,0.3632007837295532,0.0,0.0,8.0,16.0,6.0,2.0,0.1688333302736282,0.136802077293396,-5.97300386428833
RAFZNEBWFDQWAM-UHFFFAOYSA-N,RAFZNEBWFDQWAM,COc1ccc(/C(N)=N/OC(=O)CCC2CCCC2)cc1OC,geom_drugs,True,batch1,-4.1442461013793945,0.257228136062622,2.4306018352508545,3.572479009628296,2.9342281818389893,1.0931899547576904,1.0,0.9970521926879884,0.6086956262588501,0.0,2.397109031677246,0.0,0.0140656903386116,1.902730226516724,0.2455362379550933,0.0428460277616977,1.0,0.0,0.0,9.0,19.0,4.0,2.0,0.2571111023426056,0.3770573437213897,-4.1442461013793945
RAHBQBFGEFXJNL-UHFFFAOYSA-N,RAHBQBFGEFXJNL,O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1,geom_drugs,True,batch1,-5.066767692565918,0.3099965751171112,1.3546142578125,2.815974473953247,3.070758581161499,1.1096200942993164,1.0,1.0,0.695652186870575,0.0,2.1927177906036377,0.0,0.1319411098957061,3.232221364974976,0.6852575540542603,0.1319753676652908,1.0,0.0,0.0,3.0,26.0,3.0,1.0,0.0,0.1290140599012375,-5.066767692565918
RAOGOTKLNJUKFF-UHFFFAOYSA-N,RAOGOTKLNJUKFF,CCN(CC)CCCNC(=O)c1cc(-c2cccc(Cl)c2)on1,geom_drugs,True,batch1,-4.831643104553223,0.2638972997665405,0.7056484222412109,1.677507400512695,3.1179563999176025,1.1146953105926514,1.0,0.8235852122306824,0.52173912525177,0.0,2.3258371353149414,0.0,0.0296493265777826,5.587449073791504,0.3860043883323669,0.1232750043272972,0.8150728344917297,0.0,0.0,6.0,17.0,4.0,3.0,0.0,0.1201466247439384,-4.831643104553223
RAVASIPVIJETDP-UHFFFAOYSA-N,RAVASIPVIJETDP,O=C(NC(=S)N1CCN(c2ccccn2)CC1)c1ccccc1,geom_drugs,True,batch1,-5.508151531219482,0.2523215115070343,3.181363821029663,2.587663173675537,0.6758971810340881,1.0477992296218872,1.0,1.0,0.5652173757553101,0.0,2.262025117874145,0.0,0.0,5.072321891784668,0.6481828093528748,0.0,0.6822518110275269,0.0,0.0,7.0,21.0,3.0,2.0,0.0,0.1077104210853576,-5.508151531219482
RAZSTMZKMGDMBW-UHFFFAOYSA-O,RAZSTMZKMGDMBW,COc1cc(C[NH2+]C2CCCCCCC2)c(Br)cc1OCCO,geom_drugs,True,batch1,-5.527233600616455,0.2705952525138855,3.3348238468170166,4.629372596740723,2.6603801250457764,1.1966451406478882,1.0,1.0,0.5652173757553101,1.0,2.0265052318573,0.0,0.0678264200687408,3.434747695922852,0.0918142721056938,0.1375346183776855,0.5679639577865601,0.0,0.0,11.0,29.0,1.0,1.0,0.0,0.1766739934682846,-5.527233600616455
RBCQPZCZAKIOMH-UHFFFAOYSA-O,RBCQPZCZAKIOMH,O=C(C1CC[NH+](CCCc2ccccc2)CC1)N1CCCCC1,geom_drugs,True,batch1,-6.092967987060547,0.258705198764801,2.0297670364379883,3.4966652393341064,2.685467481613159,1.1628100872039795,1.0,1.0,0.6521739363670349,0.0,2.405828952789306,0.0,0.0189551059156656,4.744647026062012,0.0,0.0688344240188598,0.4109383225440979,0.0,0.0,4.0,31.0,3.0,1.0,0.0,0.2228928804397583,-6.092967987060547
RBIXINSXHKWUMI-UHFFFAOYSA-N,RBIXINSXHKWUMI,CCOC(=O)c1oc2nc(CC(C)C)c3c(c2c1N)CCCC3,geom_drugs,True,batch1,-4.745821952819824,0.2604123651981354,3.527959108352661,4.004613876342773,1.3972171545028689,1.080860257148743,1.0,0.7935730814933777,0.6086956262588501,0.0,2.2240636348724365,0.0,0.020530940964818,2.5276975631713867,0.0,0.0459740832448005,0.4610807001590729,0.0,0.0,7.0,14.0,5.0,3.0,0.3058333396911621,0.1228455379605293,-4.745821952819824
RBKAMHRLILBUND-UHFFFAOYSA-N,RBKAMHRLILBUND,Cc1ccc(S(=O)(=O)N2CCN(Cc3csc(C)n3)CC2)cc1,geom_drugs,True,batch1,-4.793612480163574,0.2538132071495056,1.4136542081832886,2.8335952758789062,2.445378303527832,1.1065232753753662,1.0,1.0,0.739130437374115,1.0,2.047348976135254,0.0,0.0292111206799745,4.965648174285889,0.1792427152395248,0.1273672878742218,0.2060528695583343,0.0,0.0,3.0,24.0,4.0,1.0,0.0,0.1224596202373504,-4.793612480163574
RBMSANNHSNPPNR-UHFFFAOYSA-N,RBMSANNHSNPPNR,COc1ccccc1Nc1nc(N)nc(CN2CCCCC2)n1,geom_drugs,True,batch1,-5.916268825531006,0.2505205869674682,3.363543033599853,3.34264612197876,0.9291810989379884,1.05152690410614,1.0,0.9751774072647096,0.6086956262588501,2.0,1.7202374935150146,0.0,0.0408126898109912,0.9857302904129028,0.8425730466842651,0.1390370726585388,1.0,0.0,0.0,9.0,21.0,5.0,4.0,0.3474999964237213,0.1328506916761398,-5.916268825531006
RBOPWXFABSJGKJ-UHFFFAOYSA-N,RBOPWXFABSJGKJ,CCN(CC)CCNC(=O)Cn1c(C)cc2ccccc2c1=O,geom_drugs,True,batch1,-6.329302310943604,0.2523728609085083,1.5566327571868896,3.110929489135742,2.820877313613892,1.1095340251922607,1.0,1.0,0.739130437374115,0.0,2.1243605613708496,0.0,0.0038856863975524,6.367578983306885,0.0,0.0954722762107849,0.5390370488166809,0.0,0.0,12.0,23.0,4.0,2.0,0.0,0.1589575111865997,-6.329302310943604
RBVGHRGLDHWTNA-UHFFFAOYSA-N,RBVGHRGLDHWTNA,CC(C(=O)Nc1ccccc1-c1ccccc1)N1CCCCC1,geom_drugs,True,batch1,-4.870307445526123,0.1831485778093338,4.8791093826293945,5.662775039672852,1.5117729902267456,1.095197081565857,0.807250440120697,0.7198113203048706,0.3913043439388275,2.0,1.7638301849365234,0.0,0.0010580845410004,7.061447143554688,0.0421974174678325,0.0879968255758285,0.4360998868942261,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1926136463880539,-4.870307445526123
RCGVBOHDRUDCFW-UHFFFAOYSA-N,RCGVBOHDRUDCFW,O=C1OC(N2CCN(Cc3ccccc3)CC2)c2ccccc21,geom_drugs,True,batch1,-5.6208815574646,0.2552121579647064,4.703108787536621,4.749908924102783,0.5813312530517578,1.0326021909713743,1.0,1.0,0.47826087474823,0.0,2.3511877059936523,0.0,0.0046373102813959,6.1798930168151855,0.2010567039251327,0.0853893980383873,0.2615823149681091,0.0,0.0,2.0,21.0,1.0,0.0,0.0,0.1278967559337616,-5.6208815574646
RCJZNPRNHYIOLE-UHFFFAOYSA-N,RCJZNPRNHYIOLE,Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)cc1,geom_drugs,True,batch1,-5.732541084289551,0.2407246232032776,3.5142290592193604,4.320274353027344,3.080852508544922,1.102910399436951,1.0,1.0,0.5652173757553101,1.0,2.057304620742798,0.0,0.0,2.7086069583892822,0.0,0.0,0.392020046710968,0.0,0.0,6.0,23.0,4.0,4.0,0.0,0.1801167428493499,-5.732541084289551
RCPBHQKTURGGOV-UHFFFAOYSA-N,RCPBHQKTURGGOV,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCC1,geom_drugs,True,batch1,-5.079668521881104,0.2515973150730133,2.939085006713867,3.0390756130218506,1.2652546167373655,1.0662078857421875,1.0,1.0,0.6086956262588501,0.0,2.3144679069519043,0.0,0.0,5.59906530380249,0.1914112120866775,0.0,0.7559865713119507,0.0,0.0,10.0,20.0,3.0,2.0,0.1543000042438507,0.1108256205916404,-5.079668521881104
RCSVJHSYNIWUMP-RCCKNPSSSA-N,RCSVJHSYNIWUMP,Cc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1,geom_drugs,True,batch1,-5.474253177642822,0.2855729758739471,2.173354148864746,3.1362085342407227,3.175793170928955,1.1146379709243774,1.0,1.0,0.6086956262588501,0.0,2.1805574893951416,0.0,0.0778158903121948,4.721179008483887,0.3352954685688019,0.1387733370065689,0.9745264053344728,0.0,0.0,7.0,22.0,3.0,0.0,0.0,0.2000530213117599,-5.474253177642822
RCTQQPYPNYBCAO-UHFFFAOYSA-N,RCTQQPYPNYBCAO,CCOC(=O)c1c(N)sc(C(=O)N2CCCC(C(N)=O)C2)c1C,geom_drugs,True,batch1,-7.764895439147949,0.237455666065216,2.638511657714844,1.8097177743911743,2.027977705001831,1.0760430097579956,1.0,1.0,0.695652186870575,2.0,1.6562615633010864,0.0,0.0136791933327913,5.419985771179199,0.731735110282898,0.0468973107635974,0.3442054986953735,0.0,0.0,7.0,21.0,4.0,4.0,0.5306666493415833,0.3040258884429931,-7.764895439147949
RCWUTZDTRJIYDN-UHFFFAOYSA-N,RCWUTZDTRJIYDN,CCN(CC)c1ccc(NC(=O)c2cccc(OC)c2)c(C)c1,geom_drugs,True,batch1,-5.648044109344482,0.2507438957691192,1.6180320978164673,2.066734552383423,3.236711502075196,1.1017347574234009,1.0,1.0,0.695652186870575,0.0,2.127734661102295,0.0,0.0,2.537792444229126,0.5776896476745605,0.0,0.6117423176765442,0.0,0.0,6.0,27.0,3.0,1.0,0.0,0.1005921810865402,-5.648044109344482
RDBCVZFHNOTQII-UHFFFAOYSA-N,RDBCVZFHNOTQII,CCN1CCN(CC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])CC1,geom_drugs,True,batch1,-4.424068927764893,0.2685132622718811,2.5906784534454346,3.254703998565674,1.8216629028320312,1.0897204875946045,1.0,1.0,0.6086956262588501,0.0,2.324091672897339,0.0,0.0389865338802337,0.9957255721092224,0.9370777010917664,0.1313575059175491,1.0,0.0,0.0,6.0,25.0,4.0,2.0,0.1782857179641723,0.0869522914290428,-4.424068927764893
RDCGPRDARLEINQ-UHFFFAOYSA-N,RDCGPRDARLEINQ,CCOc1ccccc1NC1=CC(=O)CC(c2ccccc2)C1,geom_drugs,True,batch1,-6.360328197479248,0.2317128777503967,3.944822788238525,4.655991077423096,1.5569498538970947,1.0628243684768677,1.0,1.0,0.5652173757553101,2.0,1.876498103141785,0.0,0.0,5.877230167388916,0.2251147329807281,0.0,0.99182790517807,0.0,0.0,2.0,20.0,1.0,2.0,0.0,0.1940195113420486,-6.360328197479248
RDEKMFOAUFQFAW-UHFFFAOYSA-N,RDEKMFOAUFQFAW,O=C(NCCN1CCc2ccccc2C1)Nc1ccc(F)cc1,geom_drugs,True,batch1,-5.136796474456787,0.2917326986789703,2.1097445487976074,3.2458558082580566,2.2385270595550537,1.037820816040039,1.0,0.94516521692276,0.6086956262588501,0.0,2.247102975845337,0.0,0.0864609777927398,3.519233465194702,0.3432589471340179,0.0886920839548111,1.0,0.0,0.0,3.0,18.0,4.0,3.0,0.0,0.1404843926429748,-5.136796474456787
RDKNNIHMZVWZBV-UHFFFAOYSA-N,RDKNNIHMZVWZBV,Cc1ccc(OCC(=O)NNC(=S)NCc2ccccc2)cc1,geom_drugs,True,batch1,-5.67049503326416,0.241401195526123,3.4197332859039307,4.142858982086182,2.2009992599487305,1.072487473487854,1.0,0.8714034557342529,0.5652173757553101,1.0,1.8341259956359863,0.0,0.0,3.825623035430908,0.3129485845565796,0.0,0.7206356525421143,0.0,0.0,3.0,17.0,4.0,1.0,0.0318666659295558,0.2655333876609802,-5.67049503326416
RDNPDNPQBBXSFX-UHFFFAOYSA-N,RDNPDNPQBBXSFX,CSc1ncc(CN2CCN(C3CCCC3)C(CCO)C2)cn1,geom_drugs,True,batch1,-5.4591169357299805,0.2315881550312042,3.663233757019043,4.796655178070068,3.0828356742858887,1.1601433753967283,1.0,0.8754721879959106,0.52173912525177,2.0,1.7534621953964231,0.0,0.0031126514077186,6.661597728729248,0.0,0.1244976967573165,0.6216917037963867,0.0,0.0,5.0,19.0,3.0,0.0,0.0,0.0778398513793945,-5.4591169357299805
RDXSBVCCCKIEFV-UHFFFAOYSA-N,RDXSBVCCCKIEFV,CC1C(c2cccs2)=[N+]([O-])C(C)(C(=O)c2ccc(F)cc2)N1O,geom_drugs,True,batch1,-5.759313583374023,0.1867534071207046,4.638852119445801,5.543267726898193,2.719937562942505,1.011784911155701,0.8085378408432007,0.6707769632339478,0.4347825944423675,2.0,1.88489031791687,0.0,0.0,6.411873817443848,0.0,0.0,0.2279461026191711,0.0,0.0,3.0,12.0,2.0,0.0,0.0440666675567626,0.1977234184741974,-5.759313583374023
RDYCBSJCRLVAHI-UHFFFAOYSA-N,RDYCBSJCRLVAHI,CC(=O)c1c(N2CCN(C)CC2)[nH]c(-c2ccccc2)nc1=S,geom_drugs,True,batch1,-4.961782932281494,0.1900781393051147,4.808309078216553,5.44277811050415,1.651264786720276,1.0751254558563232,0.7949843406677246,0.6460495591163635,0.3913043439388275,1.0,1.9981940984725952,0.0,1.4582585208700038e-05,9.03381061553955,0.0,0.1445399969816208,0.3032010495662689,0.0,0.0,1.0,12.0,2.0,1.0,0.0,0.0895796045660972,-4.961782932281494
RDZLYLIQJSNFNQ-UHFFFAOYSA-O,RDZLYLIQJSNFNQ,C[NH+](C)S(=O)(=O)c1cc(NC(=O)Cn2ccsc2=N)ccc1Cl,geom_drugs,True,batch1,-5.400737285614014,0.275858998298645,3.410384178161621,3.4197030067443848,1.4095561504364014,1.0678136348724363,1.0,0.7198113203048706,0.5652173757553101,0.0,2.2394003868103027,0.0,0.0540311858057975,2.2976131439208984,0.1304474174976349,0.1324604451656341,0.5361634492874146,0.0,0.0,5.0,13.0,4.0,1.0,0.3472380936145782,0.2534799575805664,-5.400737285614014
REALNDPRVXPCGQ-UHFFFAOYSA-O,REALNDPRVXPCGQ,CN(CC(C)(C)NS(=O)(=O)c1ccccc1)C1CC[NH+](C)CC1,geom_drugs,True,batch1,-4.6966400146484375,0.2762902379035949,3.4791202545166016,4.006619930267334,1.7213191986083984,1.1875555515289309,1.0,1.0,0.5652173757553101,0.0,2.224497079849243,0.0,0.0582156665623188,1.5410737991333008,0.5012695789337158,0.1158346310257911,1.0,0.0,0.0,11.0,29.0,3.0,2.0,0.0,0.1183238178491592,-4.6966400146484375
REAUTIJTYXXHDH-UHFFFAOYSA-N,REAUTIJTYXXHDH,COc1cc(NC(=S)N2CCc3ccccc3C2)cc(OC)c1,geom_drugs,True,batch1,-5.764337539672852,0.2414370477199554,4.571466445922852,5.193814754486084,2.205843925476074,1.0712831020355225,1.0,0.9970521926879884,0.47826087474823,1.0,1.9813716411590576,0.0,0.0,5.310288906097412,0.1889341324567794,0.0,0.7778189182281494,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.1632030010223388,-5.764337539672852
REEJVBFGMCHOHY-UHFFFAOYSA-N,REEJVBFGMCHOHY,O=C1CC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)N1,geom_drugs,True,batch1,-5.789340019226074,0.2614330947399139,0.7677813172340393,1.286542892456055,2.8915786743164062,0.936802864074707,1.0,1.0,0.782608687877655,1.0,1.8886022567749023,0.0,0.0118980137631297,2.412731885910034,0.0,0.0277841705828905,1.0,0.0,0.0,6.0,19.0,5.0,3.0,0.3738095164299011,0.1430124938488006,-5.789340019226074
REGKXXVIYSXDLG-DENHBWNVSA-N,REGKXXVIYSXDLG,Fc1c(F)c(F)c(/C=N/NC(=S)Nc2cccnc2)c(F)c1F,geom_drugs,True,batch1,-4.725590229034424,0.2156985253095626,5.187491893768311,6.434433460235596,2.2615792751312256,0.9070394039154052,0.8443340063095093,0.5463443398475647,0.4347825944423675,2.0,2.026678562164306,0.0,0.0,10.893596649169922,0.0,0.0,0.3090018630027771,0.0,0.0,2.0,10.0,3.0,1.0,0.0,0.265375405550003,-4.725590229034424
REGZLHMNAHWPMY-UHFFFAOYSA-N,REGZLHMNAHWPMY,CCCCOc1ccc(-c2ncc(C(=O)OCC)c(N)n2)cc1,geom_drugs,True,batch1,-5.220566749572754,0.2447853684425354,1.2570704221725464,2.718853235244751,2.986280918121338,1.0599570274353027,1.0,0.9670400023460388,0.6521739363670349,1.0,1.7234137058258057,0.0,0.006597236264497,5.995448589324951,0.3402677476406097,0.0465386845171451,0.6314944624900818,0.0,0.0,4.0,16.0,4.0,1.0,0.3036666810512543,0.1223418191075325,-5.220566749572754
RELXKDCKEXENFG-UHFFFAOYSA-N,RELXKDCKEXENFG,CC(C)(C)NC(=O)NC(=O)CN1CC=C(c2ccccc2)CC1,geom_drugs,True,batch1,-6.0106587409973145,0.2309489995241165,4.248064994812012,5.189419269561768,2.956575632095337,1.1106235980987549,1.0,1.0,0.52173912525177,2.0,2.0041682720184326,0.0,0.0007554171024821,7.116899013519287,0.0,0.0699784159660339,0.1258889436721801,0.0,0.0,4.0,21.0,1.0,0.0,0.0048000002279877,0.1299337595701217,-6.0106587409973145
REMWFTWEKRPUEK-UHFFFAOYSA-N,REMWFTWEKRPUEK,Nc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1Cl,geom_drugs,True,batch1,-5.569843769073486,0.2539336085319519,0.929577887058258,0.9606139659881592,2.975115776062012,1.0059354305267334,1.0,1.0,0.695652186870575,1.0,1.8849458694458008,0.0,0.019548138603568,2.328017473220825,0.0,0.0472813323140144,0.6472323536872864,0.0,0.0,4.0,18.0,4.0,3.0,0.2856000065803528,0.1385978013277053,-5.569843769073486
REPBFNPPAKHMNP-UHFFFAOYSA-O,REPBFNPPAKHMNP,COc1ccc(OC)c(NC(=O)CC[NH+]2CC(C)CC(C)C2)c1,geom_drugs,True,batch1,-4.98650598526001,0.2402515262365341,4.971994876861572,5.520787715911865,3.06192398071289,1.1487312316894531,1.0,0.8973469734191895,0.5652173757553101,1.0,1.887558102607727,0.0,7.065818863338791e-06,9.229751586914062,0.0,0.1252281963825225,0.1128792986273765,0.0,0.0,4.0,18.0,4.0,2.0,0.0,0.2099405825138092,-4.98650598526001
REPNPCAXGUGRDF-UHFFFAOYSA-N,REPNPCAXGUGRDF,CCC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=S)c2CO1,geom_drugs,True,batch1,-5.058326244354248,0.2415718734264373,4.720177173614502,4.530612468719482,0.6319800019264221,1.0669820308685305,1.0,0.7935730814933777,0.52173912525177,1.0,1.6120296716690063,0.0,0.0,6.320507526397705,0.3149017989635467,0.0,0.4711284339427948,0.0,0.0,6.0,14.0,2.0,1.0,0.0330833345651626,0.568743884563446,-5.058326244354248
RERSMSAEQKQWGT-UHFFFAOYSA-N,RERSMSAEQKQWGT,CCc1ccccc1NC(=S)N(CCN(C)C)Cc1cccs1,geom_drugs,True,batch1,-4.302581787109375,0.2350002825260162,3.418158769607544,3.34112286567688,1.051172375679016,1.180731177330017,1.0,0.9970521926879884,0.5652173757553101,2.0,1.998738050460816,0.0,0.0108645632863044,5.901430130004883,0.0,0.1347047239542007,0.5322024822235107,0.0,0.0,8.0,20.0,2.0,3.0,0.0,0.3020572662353515,-4.302581787109375
REXZRPYKFHVALD-UHFFFAOYSA-N,REXZRPYKFHVALD,CC1CN(c2ccc(NC(=S)NNCCC#N)cc2)CC(C)O1,geom_drugs,True,batch1,-5.502673625946045,0.2405163496732711,0.8388721346855164,2.5722484588623047,2.786978960037231,1.1178494691848757,1.0,1.0,0.6521739363670349,1.0,2.000485420227051,0.0,0.0,5.035113334655762,0.1661373525857925,0.0,0.7778006196022034,0.0,0.0,7.0,20.0,3.0,3.0,0.1029166653752327,0.2507461607456207,-5.502673625946045
REZUHORUFJJWPX-UHFFFAOYSA-N,REZUHORUFJJWPX,N#Cc1ccc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)cc1,geom_drugs,True,batch1,-4.819248676300049,0.2625936865806579,4.70071268081665,3.193433284759521,0.9826058745384216,1.1000430583953855,1.0,1.0,0.52173912525177,0.0,2.3913137912750244,0.0,0.0262694507837295,0.9286970496177672,0.9402003884315492,0.0954030901193618,1.0,0.0,0.0,13.0,27.0,2.0,1.0,0.0294000003486871,0.1770005971193313,-4.819248676300049
RFBYKNLZAYHRTD-UHFFFAOYSA-O,RFBYKNLZAYHRTD,O=C(c1cccs1)N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1,geom_drugs,True,batch1,-6.172797203063965,0.2934668064117431,3.410530805587769,3.869940280914306,1.198710560798645,1.0455340147018433,1.0,0.9232904314994812,0.5652173757553101,0.0,2.213885545730591,0.0,0.0911966636776924,4.394575595855713,0.4535876810550689,0.130291074514389,0.9892798662185668,0.0,0.0,2.0,19.0,3.0,1.0,0.0657500028610229,0.1507099717855453,-6.172797203063965
RFHFSKRDFUUVJH-UHFFFAOYSA-N,RFHFSKRDFUUVJH,O=C(CN1CCSCC1)N1CCc2[nH]c3ccc(Br)cc3c2C1,geom_drugs,True,batch1,-6.453333377838135,0.2839698791503906,1.0767526626586914,2.337187051773072,3.027236223220825,1.103885293006897,1.0,1.0,0.695652186870575,1.0,1.848401665687561,0.0,0.0961352884769439,2.197537422180176,0.8499017357826233,0.1235924139618873,1.0,1.0,0.3869833052158355,10.0,22.0,4.0,2.0,0.0,0.0850509330630302,-6.453333377838135
RFRVWWPASKSOIL-UHFFFAOYSA-N,RFRVWWPASKSOIL,O=C(c1cccc(F)c1)N1CCC2(CC1)NCCc1[nH]cnc12,geom_drugs,True,batch1,-7.126895904541016,0.23557710647583,1.9977844953536987,3.502687454223633,2.473081588745117,1.0056774616241455,1.0,1.0,0.739130437374115,2.0,1.9445295333862305,0.0,0.0009248577407561,7.490099430084228,0.0450613163411617,0.1842456758022308,0.2931757271289825,0.0,0.0,4.0,26.0,3.0,2.0,0.0102000003680586,0.1545220911502838,-7.126895904541016
RFRWUXTTZJJLAD-UHFFFAOYSA-N,RFRWUXTTZJJLAD,Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1,geom_drugs,True,batch1,-4.9649577140808105,0.2353080362081527,4.811114311218262,3.385150671005249,-0.4366971254348755,0.9875842332839966,0.9888078570365906,0.8454599976539612,0.47826087474823,2.0,1.8713223934173584,0.0,0.0022362584713846,5.7818121910095215,0.7939816117286682,0.0118371518328785,0.5268173217773438,0.0,0.0,6.0,16.0,2.0,1.0,0.0,0.1470482498407364,-4.9649577140808105
RFTAWJCWDFPEEO-ADCWSOHQSA-N,RFTAWJCWDFPEEO,COc1ccccc1NCC(=O)N/N=C/C=C/c1ccccc1,geom_drugs,True,batch1,-4.400978088378906,0.2136327624320984,4.963964462280273,4.494321823120117,1.379354476928711,1.048974871635437,0.8454599976539612,0.8454599976539612,0.3913043439388275,0.0,2.238665580749512,0.0,0.0,7.052720069885254,0.3240255713462829,0.0,0.7993403673171997,0.0,0.0,6.0,15.0,0.0,2.0,0.0,0.136586919426918,-4.400978088378906
RFUCHJZWTJWMHT-UHFFFAOYSA-N,RFUCHJZWTJWMHT,N#Cc1cccc(NCC(=O)Nc2ccc3c(c2)OCCO3)c1,geom_drugs,True,batch1,-4.530126571655273,0.2576912641525268,2.5109755992889404,3.464309930801392,3.383031845092773,0.9829103946685792,1.0,0.9929835200309752,0.6086956262588501,0.0,2.174017906188965,0.0,0.0,3.722618579864502,0.0,0.0,0.5850337147712708,0.0,0.0,5.0,18.0,3.0,1.0,0.1948333382606506,0.494753748178482,-4.530126571655273
RGCBDBHTXLKVEG-UHFFFAOYSA-N,RGCBDBHTXLKVEG,O=C(Cc1ccccc1)NC(=S)Nc1cccc(C(F)(F)F)c1,geom_drugs,True,batch1,-5.58483362197876,0.2301909178495407,4.149447441101074,5.28393030166626,2.6536312103271484,0.990107536315918,0.8855012655258179,0.7721186280250549,0.47826087474823,0.0,2.135264158248902,0.0,0.0044862064532935,2.3314216136932373,0.0,0.0108347842469811,0.5749391913414001,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.2290293276309967,-5.58483362197876
RGDGFSNCXLJGBT-UHFFFAOYSA-N,RGDGFSNCXLJGBT,Cc1ccccc1NC(=S)N(CCN(C)C)C(C)c1ccco1,geom_drugs,True,batch1,-5.5801191329956055,0.2505627870559692,3.3816473484039307,3.941985607147217,1.4576354026794434,1.1512545347213743,1.0,0.9711086750030518,0.5652173757553101,1.0,1.9021153450012207,0.0,0.0229540187865495,5.873086452484131,0.4731577932834625,0.1369808316230774,1.0,0.0,0.0,7.0,19.0,2.0,2.0,0.0,0.2104412615299224,-5.5801191329956055
RGMSGXAHKWMZGR-UHFFFAOYSA-N,RGMSGXAHKWMZGR,COc1ccc(NC(=S)N2CCc3ccccc3C2)cc1OC,geom_drugs,True,batch1,-5.505711555480957,0.2414439618587494,4.270831108093262,5.267980098724365,3.1618361473083496,1.0710537433624268,1.0,0.9970521926879884,0.5652173757553101,1.0,2.0090219974517822,0.0,0.0,4.878227233886719,0.1815767735242843,0.0,0.5805848240852356,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1763429790735244,-5.505711555480957
RGNPXVKRXWFEEU-UHFFFAOYSA-N,RGNPXVKRXWFEEU,O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccco1,geom_drugs,True,batch1,-5.407978057861328,0.252192348241806,3.82948899269104,4.256231784820557,1.2423444986343384,1.0506666898727417,1.0,1.0,0.5652173757553101,0.0,2.3268659114837646,0.0,0.0,7.15242862701416,0.3859996795654297,0.0,0.5358426570892334,0.0,0.0,6.0,25.0,2.0,3.0,0.0,0.1776988506317138,-5.407978057861328
RGPJQSRBQZZDQV-UHFFFAOYSA-N,RGPJQSRBQZZDQV,CCc1nc2sc3c(=O)n(N)cnc3c2c2c1COC(C)(C)C2,geom_drugs,True,batch1,-4.322534561157227,0.2157623916864395,4.949964046478272,4.900104522705078,1.0167073011398315,1.024114727973938,0.848355770111084,0.468513935804367,0.47826087474823,0.0,2.1474552154541016,0.0,0.0,3.4974405765533447,0.0,0.0,0.290692389011383,0.0,0.0,1.0,7.0,4.0,1.0,0.2558888792991638,0.1349277198314666,-4.322534561157227
RGPQMRHAHORREI-UHFFFAOYSA-N,RGPQMRHAHORREI,Cc1ccc(S(=O)(=O)CCN2CCC(n3cccc3)CC2)cc1,geom_drugs,True,batch1,-5.235853672027588,0.3057425618171692,2.321264266967773,3.354657888412476,2.5370395183563232,1.1128889322280884,1.0,1.0,0.6521739363670349,0.0,2.384762763977051,0.0,0.1225868612527847,3.3318350315093994,0.5291118025779724,0.1231206804513931,1.0,0.0,0.0,1.0,22.0,3.0,1.0,0.0,0.1796678900718689,-5.235853672027588
RGQMWGMSIVODDZ-UHFFFAOYSA-N,RGQMWGMSIVODDZ,CC1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1,geom_drugs,True,batch1,-5.150784015655518,0.2663082480430603,1.2566421031951904,2.763204336166382,3.1504743099212646,1.0943368673324585,1.0,0.94516521692276,0.5652173757553101,1.0,2.040965795516968,0.0,0.0565155558288097,3.3751015663146973,0.1640682071447372,0.1139008328318595,0.329550951719284,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.0881746336817741,-5.150784015655518
RGTMJTOYANLTKO-UHFFFAOYSA-N,RGTMJTOYANLTKO,Cc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)c(C)c1,geom_drugs,True,batch1,-5.257189750671387,0.2947646975517273,1.625870943069458,2.871540784835815,3.417673349380493,1.0881433486938477,1.0,1.0,0.695652186870575,0.0,2.152545928955078,0.0,0.0972479730844497,4.288711071014404,0.4610281884670257,0.1307892203330993,1.0,0.0,0.0,8.0,25.0,4.0,0.0,0.0,0.1413778811693191,-5.257189750671387
RGXIZYCMZRSMQS-UHFFFAOYSA-N,RGXIZYCMZRSMQS,CN(C)CCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2,geom_drugs,True,batch1,-4.53095006942749,0.2490998953580856,4.349874019622803,4.610024452209473,1.199218511581421,1.1365448236465454,0.9943947792053224,0.8714034557342529,0.47826087474823,0.0,2.213496923446656,0.0,0.0003733359626494,7.771555423736572,0.0,0.138746753334999,0.6378137469291687,0.0,0.0,3.0,17.0,2.0,1.0,0.0,0.1978829056024551,-4.53095006942749
RHDKGOWYJBZCNX-UHFFFAOYSA-N,RHDKGOWYJBZCNX,CCOc1ccccc1CN1CCN(C2CCC2)CC1CCO,geom_drugs,True,batch1,-4.530884265899658,0.2632746696472168,3.972628355026245,4.269822120666504,1.0142275094985962,1.163154125213623,1.0,1.0,0.52173912525177,1.0,1.926781415939331,0.0,0.0513350665569305,2.897620439529419,0.0,0.1050440371036529,0.7125110030174255,0.0,0.0,10.0,25.0,2.0,1.0,0.0,0.1445755213499069,-4.530884265899658
RHEHCYIXUWNOJN-UHFFFAOYSA-N,RHEHCYIXUWNOJN,O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Br)c1,geom_drugs,True,batch1,-5.020895004272461,0.250652015209198,3.56860899925232,2.8887951374053955,0.9448527097702026,1.1076128482818604,1.0,1.0,0.6086956262588501,0.0,2.181436777114868,0.0,0.0,5.243831157684326,0.5497311353683472,0.0,0.4886263906955719,0.0,0.0,10.0,27.0,2.0,1.0,0.0,0.0912695974111557,-5.020895004272461
RHTSRTGEUXBWNH-UHFFFAOYSA-N,RHTSRTGEUXBWNH,CCCc1[nH]nc2c1C(c1cccc(OC)c1)C(C#N)=C(N)O2,geom_drugs,True,batch1,-4.466328144073486,0.2258228957653045,4.109058856964111,4.884602069854736,1.8485499620437624,1.0196415185928345,0.927312195301056,0.8714034557342529,0.4347825944423675,1.0,2.0624594688415527,0.0,0.0,6.892986297607422,0.0548302344977855,0.0,0.5692442059516907,0.0,0.0,6.0,16.0,1.0,1.0,0.1026388853788375,0.3146960437297821,-4.466328144073486
RIHIRGREKWFSBY-UHFFFAOYSA-N,RIHIRGREKWFSBY,CCCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12,geom_drugs,True,batch1,-5.395692825317383,0.2463447153568267,4.044651031494141,4.68629264831543,1.4463661909103394,1.0931326150894165,1.0,1.0,0.47826087474823,1.0,1.89630126953125,0.0,0.0121000139042735,5.345913410186768,0.1173790842294693,0.0765228942036628,0.1672291308641433,0.0,0.0,9.0,22.0,2.0,2.0,0.0,0.1504885852336883,-5.395692825317383
RIKXLROQYQSOHV-UHFFFAOYSA-N,RIKXLROQYQSOHV,CCCCOc1ccc(C(=O)OC2CC(C)N(C)CC2C)cc1,geom_drugs,True,batch1,-2.678582191467285,0.2473601698875427,5.474569797515869,6.519902229309082,3.3677783012390137,1.157189965248108,0.88914954662323,0.8017104268074036,0.3478260934352875,0.0,2.20097279548645,0.0,0.0552690103650093,4.370006561279297,0.3521728217601776,0.0778233334422111,0.8104282021522522,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.2363767176866531,-2.678582191467285
RIMHGDPRLYWOAD-UHFFFAOYSA-N,RIMHGDPRLYWOAD,Cc1ccc(C(=O)N2CCCC(N(C)Cc3ccccc3)C2)s1,geom_drugs,True,batch1,-6.319479942321777,0.2455643266439438,2.4977951049804688,3.478125095367432,2.11105751991272,1.1253620386123655,1.0,1.0,0.6086956262588501,1.0,2.0297367572784424,0.0,0.0114011336117982,5.81228494644165,0.0,0.1255705952644348,0.3433444797992706,0.0,0.0,6.0,25.0,2.0,1.0,0.0,0.1770803034305572,-6.319479942321777
RIPXTQQQQSRERG-UHFFFAOYSA-N,RIPXTQQQQSRERG,CN1CCN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)CC1,geom_drugs,True,batch1,-5.728346347808838,0.2954667508602142,0.5747466087341309,2.1822495460510254,3.38968825340271,1.0597848892211914,1.0,1.0,0.782608687877655,0.0,2.3454935550689697,0.0,0.0969860628247261,4.414888381958008,0.7988091111183167,0.1402681171894073,0.9412444233894348,0.0,0.0,11.0,23.0,6.0,3.0,0.0411666668951511,0.1444799602031707,-5.728346347808838
RIQIQGRYHDMRHF-UHFFFAOYSA-N,RIQIQGRYHDMRHF,CN(C)CCCNC(=O)N1c2ccccc2Sc2ccccc21,geom_drugs,True,batch1,-4.744570255279541,0.254254013299942,3.652642965316773,4.88546895980835,2.4400956630706787,1.0847312211990356,1.0,0.8795408606529236,0.47826087474823,1.0,2.014599800109864,0.0,0.0292757656425237,2.27756142616272,0.0,0.0724307149648666,0.8216310739517212,0.0,0.0,6.0,21.0,4.0,2.0,0.0,0.1588726639747619,-4.744570255279541
RIQJRDLUIUGNFI-PCKQUGLBSA-N,RIQJRDLUIUGNFI,O=C(O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1,geom_drugs,True,batch1,-4.977105617523193,0.2588976621627807,2.8079373836517334,3.906210660934448,2.489386320114136,0.9742509126663208,1.0,0.8454599976539612,0.6086956262588501,0.0,2.168174266815185,0.0,0.0,1.9260833263397217,0.4885184466838836,0.0,0.6480025053024292,0.0,0.0,3.0,16.0,5.0,0.0,0.5336904525756836,0.2336679697036743,-4.977105617523193
RIRILCVWODUPJL-UHFFFAOYSA-N,RIRILCVWODUPJL,CC1CCc2sc3ncnc(N4CCN(CCO)CC4)c3c2C1,geom_drugs,True,batch1,-4.41772985458374,0.2408603727817535,4.020744800567627,4.258336544036865,1.030107498168945,1.0951684713363647,1.0,0.8276538848876953,0.47826087474823,1.0,2.069283962249756,0.0,0.0,4.209136486053467,0.1940242946147918,0.0,0.3157697916030884,0.0,0.0,5.0,19.0,4.0,2.0,0.0,0.0911992043256759,-4.41772985458374
RISFOMJSISKMNZ-UHFFFAOYSA-N,RISFOMJSISKMNZ,COc1cc2[nH]c(=S)nc(NCCCOC(C)C)c2cc1OC,geom_drugs,True,batch1,-5.7277607917785645,0.2306699454784393,4.042470932006836,4.839503765106201,2.6446340084075928,1.1064085960388184,1.0,0.8714034557342529,0.5652173757553101,2.0,2.0290658473968506,0.0,0.0,4.941223621368408,0.5122961401939392,0.0,0.7206544876098633,0.0,0.0,8.0,17.0,4.0,4.0,0.0933333337306976,0.1409047394990921,-5.7277607917785645
RJAAOYYIBUKMRE-UHFFFAOYSA-N,RJAAOYYIBUKMRE,COc1ccc(CC(=O)O/N=C(\N)c2ccccc2)cc1OC,geom_drugs,True,batch1,-5.309792518615723,0.2516123652458191,0.6339182257652283,1.6979140043258667,3.1072068214416504,1.0306522846221924,1.0,0.8932783007621765,0.6086956262588501,1.0,2.000472068786621,0.0,0.0185953080654144,2.297110795974731,0.0,0.0455977693200111,0.6772421598434448,0.0,0.0,4.0,16.0,4.0,3.0,0.2571111023426056,0.6591504812240601,-5.309792518615723
RJBNYCKVNZUKBT-UHFFFAOYSA-N,RJBNYCKVNZUKBT,O=S(=O)(c1ccc(Cl)cc1)N1CCN(C2CCCCCC2)CC1,geom_drugs,True,batch1,-6.3643951416015625,0.2992165684700012,0.7754526734352112,2.2117812633514404,3.211016893386841,1.1492760181427002,1.0,1.0,0.782608687877655,0.0,2.3305795192718506,0.0,0.108825534582138,3.2471299171447754,0.5832769870758057,0.1088859811425209,0.9940589070320128,0.0,0.0,5.0,28.0,4.0,1.0,0.0,0.2624767422676086,-6.3643951416015625
RJKNEAHJOAJKKW-LUAWRHEFSA-N,RJKNEAHJOAJKKW,CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCO)C1=O,geom_drugs,True,batch1,-3.2012383937835693,0.1878852844238281,5.162893772125244,5.744557857513428,1.101050615310669,0.9969319105148317,0.6800366044044495,0.5682191252708435,0.3913043439388275,1.0,2.0623488426208496,0.0,0.0485423021018505,3.299510955810547,0.4314655065536499,0.0486626215279102,0.7912179827690125,0.0,0.0,1.0,9.0,2.0,1.0,0.1598333269357681,0.1704254746437072,-3.2012383937835693
RJMFJVUQLBZKML-UHFFFAOYSA-N,RJMFJVUQLBZKML,O=C(c1ccc(Br)o1)N1CCN(CCOc2ccccc2)CC1,geom_drugs,True,batch1,-5.685173034667969,0.2876896262168884,2.6658830642700195,3.5096514225006104,2.170394897460937,1.079168438911438,1.0,1.0,0.6086956262588501,0.0,2.2814321517944336,0.0,0.0810512453317642,4.376123905181885,0.4282870292663574,0.1145370453596115,1.0,0.0,0.0,6.0,20.0,4.0,3.0,0.0,0.1583841443061828,-5.685173034667969
RJRZUYFYPOHOCB-UHFFFAOYSA-N,RJRZUYFYPOHOCB,Cc1ccccc1NC(=O)c1cc(N)ccc1N1CCCCC1,geom_drugs,True,batch1,-5.548306941986084,0.2413465082645416,3.461707592010498,4.206424236297607,1.9299416542053225,1.0743799209594729,1.0,0.94516521692276,0.52173912525177,1.0,1.8764822483062744,0.0,0.0,3.945807933807373,0.307331770658493,0.0,1.0,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.189931109547615,-5.548306941986084
RJTNCDOUERVZFM-UHFFFAOYSA-N,RJTNCDOUERVZFM,CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccc(Cl)cc1,geom_drugs,True,batch1,-4.955126762390137,0.240399956703186,0.6464660167694092,1.507022261619568,3.013793706893921,1.1288315057754517,1.0,1.0,0.782608687877655,1.0,2.085486888885498,0.0,0.0,1.3094364404678345,0.6636333465576172,0.0,1.0,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.3738369047641754,-4.955126762390137
RJTTYKVWRQNGDH-UHFFFAOYSA-O,RJTTYKVWRQNGDH,CCCCCC(=O)OC(CN1CCCC1=O)C[NH+]1CCCCC1,geom_drugs,True,batch1,-4.643654823303223,0.2764446139335632,3.6241183280944815,2.7716567516326904,1.3445039987564087,1.1916558742523191,1.0,1.0,0.47826087474823,1.0,1.941476583480835,0.0,0.0808020904660224,2.9113640785217285,0.5677666068077087,0.0825026556849479,0.2776418328285217,0.0,0.0,10.0,24.0,2.0,3.0,0.0,0.1908755153417587,-4.643654823303223
RJXDVOIIBCXFSL-UHFFFAOYSA-N,RJXDVOIIBCXFSL,CNC(=S)NC1CC2CCCC(C1)N2Cc1ccccc1OC,geom_drugs,True,batch1,-5.09619140625,0.2402586191892624,0.8877502083778381,2.3766908645629883,2.9229636192321777,1.1470681428909302,1.0,1.0,0.782608687877655,1.0,1.995612382888794,0.0,0.0,2.8502631187438965,0.7025107145309448,0.0,0.0255274157971143,1.0,0.5655947327613831,17.0,29.0,4.0,3.0,0.0,0.1174813285470008,-5.09619140625
RKAQPEOPGRLOMK-UHFFFAOYSA-N,RKAQPEOPGRLOMK,Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1,geom_drugs,True,batch1,-6.12905740737915,0.2418705523014068,2.648660182952881,1.7317750453948977,1.5303058624267578,1.0585232973098757,1.0,1.0,0.695652186870575,1.0,1.9036704301834104,0.0,0.0,2.646492481231689,0.0,0.0,0.8876174092292786,0.0,0.0,5.0,23.0,4.0,2.0,0.1684000045061111,0.1965641528367996,-6.12905740737915
RKDJUVNFVJUQJY-UHFFFAOYSA-N,RKDJUVNFVJUQJY,CC(CCc1ccccc1)NC(=O)CSc1nc(N)cc(N)n1,geom_drugs,True,batch1,-5.108148574829102,0.2309330552816391,1.61117422580719,0.432939350605011,2.218316078186035,1.0914695262908936,1.0,0.7198113203048706,0.6086956262588501,2.0,1.9433128833770752,0.0,0.0,2.2199370861053467,0.1657046377658844,0.0,1.0,0.0,0.0,4.0,13.0,5.0,3.0,0.6516666412353516,0.1665544509887695,-5.108148574829102
RKHBBSUBYAXBDP-UHFFFAOYSA-N,RKHBBSUBYAXBDP,CCOC(=O)CC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1,geom_drugs,True,batch1,-4.681304454803467,0.2545276880264282,4.383668899536133,4.904621601104736,1.2243964672088623,1.0651183128356934,1.0,0.7757669687271118,0.47826087474823,0.0,2.2197301387786865,0.0,0.0064309760928153,5.445271968841553,0.0,0.0453579276800155,0.6597433686256409,0.0,0.0,4.0,17.0,4.0,2.0,0.321238100528717,0.1713215112686157,-4.681304454803467
RKIUOBASPHAKIY-UHFFFAOYSA-N,RKIUOBASPHAKIY,O=C(OCC(O)CN1CCCCC1)C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,-5.513247966766357,0.2644389569759369,0.2597456872463226,1.6799163818359375,3.322669982910156,1.1446881294250488,1.0,1.0,0.8260869383811951,0.0,2.263741970062256,0.0,0.0314777232706546,2.7496488094329834,0.0,0.0662298575043678,0.3993292152881622,0.0,0.0,13.0,31.0,4.0,2.0,0.0,0.1315338909626007,-5.513247966766357
RKLGYWHHBRHXTM-UHFFFAOYSA-N,RKLGYWHHBRHXTM,Cc1ccc2[nH]c3c(=O)n(CCN4CCNCC4)cnc3c2c1,geom_drugs,True,batch1,-7.453051567077637,0.2477229684591293,0.4345379769802093,2.0774762630462646,3.360944986343384,1.0338064432144165,1.0,1.0,0.695652186870575,1.0,2.072735548019409,0.0,0.0103761181235313,6.463706016540527,0.3256702423095703,0.1487773358821869,0.4897010922431946,0.0,0.0,7.0,20.0,5.0,2.0,0.0826388895511627,0.1466101855039596,-7.453051567077637
RKNFFKJYHJQQBJ-UHFFFAOYSA-N,RKNFFKJYHJQQBJ,CC(=O)Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1,geom_drugs,True,batch1,-6.160167217254639,0.2549751996994018,1.809834599494934,3.081747531890869,3.3636155128479004,1.0675842761993408,1.0,1.0,0.695652186870575,1.0,2.0025782585144043,0.0,0.0298286098986864,5.608665943145752,0.3537085950374603,0.1272159665822982,0.5369431972503662,0.0,0.0,5.0,19.0,5.0,2.0,0.0,0.054744929075241,-6.160167217254639
RKRQGMKCKNLRKB-UHFFFAOYSA-N,RKRQGMKCKNLRKB,COc1cc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc(OC)c1,geom_drugs,True,batch1,-3.967999458312988,0.1762302219867706,5.205671787261963,4.945034503936768,0.1202559620141983,0.9688028693199158,0.7059800624847412,0.59416264295578,0.3913043439388275,1.0,1.9889123439788816,0.0,0.0,4.615964889526367,0.326566606760025,0.0,1.0,0.0,0.0,0.0,10.0,2.0,3.0,0.2122083306312561,0.125880017876625,-3.967999458312988
RKRWOGPCGLBISV-UHFFFAOYSA-N,RKRWOGPCGLBISV,Cc1ccc(C)c(NC(=O)CCN2CCc3ccccc3C2)c1,geom_drugs,True,batch1,-5.926154613494873,0.2594331800937652,2.2042815685272217,3.335071325302124,2.4799625873565674,1.0914121866226196,1.0,1.0,0.6521739363670349,0.0,2.33565902709961,0.0,0.0188865661621093,5.525440216064453,0.1713979691267013,0.145986795425415,0.3257250785827636,0.0,0.0,3.0,25.0,3.0,2.0,0.0,0.1776610165834427,-5.926154613494873
RKSBSTHWXUXRAW-UHFFFAOYSA-N,RKSBSTHWXUXRAW,OC(COCc1cccs1)CN1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-6.1103363037109375,0.2847714126110077,3.0537993907928467,4.286472797393799,2.29706072807312,1.1055771112442017,1.0,1.0,0.5652173757553101,1.0,1.9045878648757928,0.0,0.0979751870036125,4.079601764678955,0.4329999089241028,0.1188829094171524,0.8014586567878723,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.1264945715665817,-6.1103363037109375
RKSHHRQYBVRBSC-UHFFFAOYSA-N,RKSHHRQYBVRBSC,CC(C)(C)C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl,geom_drugs,True,batch1,-4.115238666534424,0.2496189177036285,4.557283878326416,5.234561920166016,2.506270408630371,1.087512493133545,0.9944078922271729,0.676061749458313,0.4347825944423675,0.0,2.199554681777954,0.0,0.0,7.236186981201172,0.0,0.0,0.4322580099105835,0.0,0.0,6.0,14.0,3.0,1.0,0.1023000031709671,0.4692000448703766,-4.115238666534424
RKTQKCUBSGHNFS-UHFFFAOYSA-N,RKTQKCUBSGHNFS,Cc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2C)cc1,geom_drugs,True,batch1,-5.909159183502197,0.2569350004196167,1.777833342552185,2.676873683929444,2.9145288467407227,1.1428817510604858,1.0,1.0,0.739130437374115,0.0,2.159524440765381,0.0,0.0147750955075025,4.435695171356201,0.2944474518299103,0.0432858504354953,0.7731530070304871,0.0,0.0,9.0,26.0,4.0,3.0,0.0,0.1470747292041778,-5.909159183502197
RKTSKYHTIBDQQX-UHFFFAOYSA-N,RKTSKYHTIBDQQX,CN(Cc1nc(CC2CC2)no1)CC12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch1,-4.786007881164551,0.2814084589481354,3.341302394866944,4.299863338470459,2.822596311569214,1.1285160779953003,1.0,1.0,0.5652173757553101,0.0,2.259839534759521,0.0,0.0689011737704277,4.334006786346436,0.4643851220607757,0.0950274914503097,0.9344382286071776,0.0,0.0,6.0,23.0,4.0,2.0,0.0,0.13607257604599,-4.786007881164551
RKVJZTAGYSHSBP-UHFFFAOYSA-N,RKVJZTAGYSHSBP,CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccccc1,geom_drugs,True,batch1,-5.219613552093506,0.1974405199289322,4.496081829071045,5.064621925354004,1.7094216346740725,1.0021792650222778,0.807250440120697,0.7457547783851624,0.3913043439388275,1.0,1.9568487405776973,0.0,0.0002944243606179,7.366009712219238,0.1221828758716583,0.0451198853552341,0.6356114149093628,0.0,0.0,3.0,13.0,1.0,1.0,0.0296388883143663,0.2742433547973633,-5.219613552093506
RKVNCXMGUVAYEF-UHFFFAOYSA-O,RKVNCXMGUVAYEF,Fc1ccc(C(OCC[NH+]2CCCC2)c2ccc(F)cc2)cc1,geom_drugs,True,batch1,-4.877219200134277,0.277432233095169,3.8003180027008057,4.122856616973877,1.3489733934402466,1.0644301176071167,0.95203959941864,0.8701874017715454,0.47826087474823,0.0,2.3403124809265137,0.0,0.0839227139949798,4.477349758148193,0.5926477313041687,0.126191645860672,1.0,0.0,0.0,6.0,16.0,1.0,2.0,0.0,0.2188626080751419,-4.877219200134277
RLDIKAWOJLDUET-UHFFFAOYSA-N,RLDIKAWOJLDUET,Cc1c(Cl)cccc1NC(=O)CNc1cccc(C(F)(F)F)c1,geom_drugs,True,batch1,-5.109177589416504,0.2396831661462783,4.324779987335205,3.997182607650757,1.1892285346984863,1.002265214920044,0.9766618609428406,0.8333140015602112,0.47826087474823,1.0,1.9785484075546265,0.0,6.828003824921325e-05,7.699519157409668,0.5639305114746094,0.0107755605131387,0.772052526473999,0.0,0.0,6.0,14.0,2.0,2.0,0.0,0.1275317668914795,-5.109177589416504
RLDMLULGHIIDQE-UHFFFAOYSA-N,RLDMLULGHIIDQE,CC(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,geom_drugs,True,batch1,-5.029167175292969,0.2472138553857803,4.795822620391846,5.739238739013672,2.153053045272827,1.0537347793579102,0.9806104302406312,0.8017104268074036,0.4347825944423675,0.0,2.4471685886383057,0.0,0.0,8.305286407470703,0.0,0.0,0.6496974229812622,0.0,0.0,3.0,18.0,3.0,2.0,0.0,0.1503644734621048,-5.029167175292969
RLFBSILUEMYLPS-UHFFFAOYSA-N,RLFBSILUEMYLPS,CC1CCCN(C(=O)CN2CCN(C(=O)c3ccco3)CC2)C1,geom_drugs,True,batch1,-6.311827182769775,0.2939702272415161,3.2357964515686035,4.123581409454346,2.074847459793091,1.0905232429504397,1.0,1.0,0.6521739363670349,1.0,2.0240275859832764,0.0,0.1178170964121818,2.581256151199341,0.7532333135604858,0.1296507567167282,1.0,0.0,0.0,8.0,30.0,4.0,3.0,0.0,0.1883147656917572,-6.311827182769775
RLGHNSMANFHSRG-UHFFFAOYSA-N,RLGHNSMANFHSRG,O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NC1CCC1,geom_drugs,True,batch1,-5.44075345993042,0.25192591547966,1.6952370405197144,3.144388198852539,2.8616364002227783,1.0570895671844482,1.0,1.0,0.782608687877655,0.0,2.296691656112671,0.0,0.0,3.292412042617798,0.0,0.0,0.8746228218078613,0.0,0.0,10.0,29.0,5.0,2.0,0.0240000002086162,0.1576736867427826,-5.44075345993042
RLNVYHFUUVGTQV-UHFFFAOYSA-N,RLNVYHFUUVGTQV,CCCCC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,geom_drugs,True,batch1,-5.602351665496826,0.2404086589813232,0.8396013379096985,1.291797399520874,3.306410312652588,1.1279139518737793,1.0,1.0,0.6521739363670349,1.0,1.8104325532913208,0.0,0.0,5.185720920562744,0.2281801700592041,0.0,0.6438291072845459,0.0,0.0,8.0,22.0,4.0,2.0,0.1080000028014183,0.1854917109012603,-5.602351665496826
RLQCLAMFKRASNX-UHFFFAOYSA-N,RLQCLAMFKRASNX,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CC(N)=O,geom_drugs,True,batch1,-5.938035488128662,0.2358591556549072,4.25389289855957,3.4273993968963623,1.150470495223999,1.0079426765441897,1.0,0.8535974025726318,0.4347825944423675,2.0,1.9357168674469,0.0,0.0020118793472647,6.698302268981934,0.6516984701156616,0.0428883098065853,0.2178780436515808,0.0,0.0,5.0,20.0,3.0,2.0,0.3278333246707916,0.140886589884758,-5.938035488128662
RLQDYQZAGXUDAH-UHFFFAOYSA-N,RLQDYQZAGXUDAH,CC(=O)Nc1ccc(NC2(C)C(=O)c3ccccc3C2=O)cc1,geom_drugs,True,batch1,-5.753555774688721,0.2360903173685073,2.389413595199585,3.3405516147613525,1.902356624603272,0.9963871240615844,1.0,1.0,0.739130437374115,2.0,2.0626368522644043,0.0,0.0,2.625190258026123,0.7237656116485596,0.0,0.3726702332496643,1.0,0.2940852642059326,5.0,20.0,4.0,2.0,0.2036000043153762,0.1941385716199875,-5.753555774688721
RMDKKTCZKDYCPW-UHFFFAOYSA-N,RMDKKTCZKDYCPW,Cc1cccc(C)c1N1CCN(S(=O)(=O)c2ccccc2)CC1,geom_drugs,True,batch1,-5.702906131744385,0.2509174048900604,2.760446548461914,3.9592339992523193,2.685153007507324,1.0922436714172363,1.0,1.0,0.6086956262588501,0.0,2.177239894866944,0.0,0.0,5.877999305725098,0.3016409873962402,0.0,0.5209553837776184,0.0,0.0,8.0,28.0,2.0,1.0,0.0,0.163619115948677,-5.702906131744385
RMVIOHRXZZJUAR-UHFFFAOYSA-N,RMVIOHRXZZJUAR,Cc1[nH]c2ccc(C(=O)NCCCN3CCCCC3)cc2c1C,geom_drugs,True,batch1,-5.625288009643555,0.2796059548854828,0.8684284687042236,2.287126302719116,3.3368449211120605,1.1208314895629885,1.0,1.0,0.6521739363670349,1.0,1.891865849494934,0.0,0.0869421362876892,4.434527397155762,0.3003749847412109,0.1272631883621215,0.925202250480652,0.0,0.0,6.0,22.0,3.0,2.0,0.0,0.1813790053129196,-5.625288009643555
RMVJTBYILZMIFQ-UHFFFAOYSA-N,RMVJTBYILZMIFQ,Cc1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,geom_drugs,True,batch1,-5.604330062866211,0.2509272396564483,2.684163808822632,3.7924787998199454,2.757040500640869,1.0917562246322632,1.0,1.0,0.6086956262588501,0.0,2.2066218852996826,0.0,0.0,5.078822612762451,0.4008310735225677,0.0,0.6169774532318115,0.0,0.0,5.0,26.0,2.0,1.0,0.0,0.1286400854587555,-5.604330062866211
RMXODHSIBMGBRN-UHFFFAOYSA-N,RMXODHSIBMGBRN,Cc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1,geom_drugs,True,batch1,-5.338311672210693,0.2600960731506347,2.191983461380005,2.982496738433838,2.0476720333099365,1.0534766912460327,1.0,0.9192217588424684,0.6521739363670349,1.0,1.829020023345948,0.0,0.040053479373455,2.6980998516082764,0.692619264125824,0.0426570065319538,0.822567343711853,0.0,0.0,4.0,17.0,5.0,2.0,0.2318333387374878,0.3466891348361969,-5.338311672210693
RNAJHUVHXWGWQR-UHFFFAOYSA-N,RNAJHUVHXWGWQR,COc1ccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch1,-5.262277126312256,0.2164826691150665,4.357390403747559,3.5648980140686035,0.3041301667690277,1.0784516334533691,0.9409895539283752,0.7976417541503906,0.4347825944423675,2.0,1.9318935871124268,0.0,0.0,5.116589069366455,0.5644683241844177,0.0,0.6212364435195923,0.0,0.0,11.0,15.0,2.0,3.0,0.0216666664928197,0.1733582466840744,-5.262277126312256
RNBFEORVUIHSTJ-HMMYKYKNSA-N,RNBFEORVUIHSTJ,C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)c(C)c1,geom_drugs,True,batch1,-4.727734565734863,0.2508352100849151,4.598083972930908,3.7673516273498535,2.9027998447418213,1.0965161323547363,1.0,0.9970521926879884,0.47826087474823,0.0,2.370698928833008,0.0,0.0,5.780506610870361,0.7853553891181946,0.0,0.502679705619812,0.0,0.0,6.0,20.0,1.0,1.0,0.0,0.5880019664764404,-4.727734565734863
RNERRJCEMSRTDE-UHFFFAOYSA-N,RNERRJCEMSRTDE,Cc1ccccc1NC(=S)NCCc1ccc(S(N)(=O)=O)cc1,geom_drugs,True,batch1,-6.6745805740356445,0.2308997213840484,1.0622786283493042,2.6669602394104004,2.996318817138672,1.0931326150894165,1.0,0.9711086750030518,0.6521739363670349,2.0,1.955690026283264,0.0,0.0,4.0337419509887695,0.6085326075553894,0.0,0.0727195516228675,0.0,0.0,9.0,19.0,3.0,2.0,0.2422000020742416,0.463192343711853,-6.6745805740356445
RNHJVYBMEJAHMS-BMRADRMJSA-N,RNHJVYBMEJAHMS,C/C(=C\c1ccccc1)CN1CCN(c2ccccc2F)CC1,geom_drugs,True,batch1,-6.844668388366699,0.297800064086914,3.429203987121582,2.806755304336548,0.8130385279655457,1.084702491760254,1.0,1.0,0.6086956262588501,0.0,2.219618797302246,0.0,0.1038210242986679,3.078691244125366,0.6908031105995178,0.1042036861181259,1.0,0.0,0.0,8.0,24.0,2.0,2.0,0.0,0.1413672119379043,-6.844668388366699
RNJKCXKJZCORTR-UHFFFAOYSA-N,RNJKCXKJZCORTR,Cc1ccc(C2(O)CN(c3ccccc3C)C3=[N+]2CCS3)cc1,geom_drugs,True,batch1,-6.179460048675537,0.2424889206886291,4.095492362976074,5.231515884399414,2.581417798995972,1.0748387575149536,1.0,0.9711086750030518,0.52173912525177,1.0,1.919316649436951,0.0,0.0025675101205706,6.326968669891357,0.081308476626873,0.0591790117323398,0.2974673807621002,0.0,0.0,4.0,19.0,2.0,1.0,0.0,0.1635489612817764,-6.179460048675537
RNKNLWCRYHYXHO-UHFFFAOYSA-N,RNKNLWCRYHYXHO,COc1ccc(NC(=S)NCCc2ccc(F)cc2)c(OC)c1,geom_drugs,True,batch1,-5.141172409057617,0.2516001462936401,2.0176050662994385,3.104623794555664,3.4127631187438965,1.0661218166351318,1.0,0.8714034557342529,0.6086956262588501,0.0,2.13776969909668,0.0,0.0,3.529194593429565,0.0,0.0,0.7870919704437256,0.0,0.0,6.0,17.0,4.0,3.0,0.0,0.2195379883050918,-5.141172409057617
RNQDALGHKDGXDQ-UHFFFAOYSA-N,RNQDALGHKDGXDQ,Cc1ccc(CN2CCN(Cc3ccon3)CC2CCO)cc1,geom_drugs,True,batch1,-6.199371814727783,0.2664935290813446,3.375767946243286,4.381746292114258,2.0067896842956543,1.10437273979187,1.0,1.0,0.6521739363670349,1.0,1.9262707233428955,0.0,0.0573160983622074,3.7682290077209473,0.0,0.1242691501975059,0.3355547487735748,0.0,0.0,4.0,29.0,2.0,1.0,0.0,0.1307519525289535,-6.199371814727783
RNUIRLDCDAPOIR-UHFFFAOYSA-N,RNUIRLDCDAPOIR,CCOC(=O)c1c(NCC2CCCO2)c2ccccc2[nH]c1=O,geom_drugs,True,batch1,-5.6157546043396,0.242665097117424,4.031209468841553,4.827498435974121,1.7505285739898682,1.031254529953003,1.0,0.7198113203048706,0.5652173757553101,2.0,1.6323928833007812,0.0,0.0210174061357975,3.514683961868286,0.0,0.0430884361267089,0.7821080684661865,0.0,0.0,6.0,13.0,5.0,3.0,0.2836111187934875,0.3588860929012298,-5.6157546043396
RNWZRRILQLWPJO-UHFFFAOYSA-N,RNWZRRILQLWPJO,CCN(CC)Cc1c(C(=O)OC(C)C)nnn1-c1nonc1N,geom_drugs,True,batch1,-5.18666410446167,0.2692700922489166,2.9735028743743896,3.786176204681397,1.7979196310043335,1.0541648864746094,1.0,0.9232904314994812,0.6521739363670349,1.0,1.945090651512146,0.0,0.0605036690831184,3.869540929794312,0.3280032575130462,0.0676789507269859,0.9339225888252258,1.0,0.3136995732784271,7.0,19.0,6.0,3.0,0.6518999934196472,0.151600569486618,-5.18666410446167
RNXXMVAWNIQIAY-UHFFFAOYSA-O,RNXXMVAWNIQIAY,Clc1ccc(SCCOCC[NH+]2CCc3ccccc3C2)cc1,geom_drugs,True,batch1,-5.1318230628967285,0.2890816926956177,2.704354763031006,3.162717819213867,1.833446741104126,1.1492472887039185,1.0,1.0,0.6086956262588501,0.0,2.140286445617676,0.0,0.0863032191991806,4.486229419708252,0.5017679333686829,0.1305117756128311,1.0,0.0,0.0,9.0,24.0,2.0,2.0,0.0,0.1511094570159912,-5.1318230628967285
RNYHLENKICCIME-UHFFFAOYSA-N,RNYHLENKICCIME,CCCN1C2CCCC1CC(NC(=S)Nc1cccc(C)c1)C2,geom_drugs,True,batch1,-4.874334335327148,0.2856059074401855,1.222859501838684,2.6068906784057617,2.7806193828582764,1.1722437143325806,1.0,1.0,0.695652186870575,0.0,2.279825210571289,0.0,0.078817032277584,3.756528615951538,0.604672908782959,0.0851624086499214,1.0,0.0,0.0,5.0,18.0,3.0,3.0,0.0,0.1509994715452194,-4.874334335327148
ROBGEKCVMHKZAP-UHFFFAOYSA-O,ROBGEKCVMHKZAP,OCC[NH2+]CCCCOc1ccc(OCc2ccccc2)cc1,geom_drugs,True,batch1,-5.25423002243042,0.2624271214008331,1.202127456665039,2.9178624153137207,2.795379638671875,1.1259641647338867,1.0,1.0,0.5652173757553101,3.0,1.7895238399505615,0.0,0.0933319330215454,4.331543922424316,0.4525026977062225,0.1285425871610641,0.8060308694839478,0.0,0.0,8.0,23.0,3.0,3.0,0.0,0.1427455693483352,-5.25423002243042
ROLSEFDLVCVMSI-UHFFFAOYSA-N,ROLSEFDLVCVMSI,O=C(NCCN1CCOCC1)c1ccc(OCC(F)(F)F)cc1,geom_drugs,True,batch1,-5.101193904876709,0.2721259891986847,1.1110849380493164,0.9456506967544556,3.0268476009368896,1.0214767456054688,1.0,1.0,0.6086956262588501,0.0,2.2504987716674805,0.0,0.040590763092041,1.823892831802368,0.8588982820510864,0.0651673302054405,1.0,0.0,0.0,4.0,21.0,4.0,2.0,0.0,0.1154895573854446,-5.101193904876709
ROQCELFANCDLTK-UHFFFAOYSA-O,ROQCELFANCDLTK,CCN1CC[NH+](CC(O)COCCOc2ccc(Br)cc2)CC1,geom_drugs,True,batch1,-4.4403510093688965,0.2842224836349487,4.9660749435424805,5.413150787353516,2.732493162155152,1.189132571220398,1.0,0.9054843187332152,0.3913043439388275,1.0,1.831572771072388,0.0,0.0980734676122665,3.413230657577514,0.562936544418335,0.0991946160793304,1.0,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.1594911366701126,-4.4403510093688965
RORQBSIANNPTQQ-UHFFFAOYSA-N,RORQBSIANNPTQQ,COc1cccc(C2NC(=S)NC3=C2CCc2ccccc23)c1,geom_drugs,True,batch1,-6.109699726104736,0.2429115325212478,3.991147994995117,4.342486381530762,1.4899687767028809,1.036272406578064,1.0,0.9970521926879884,0.52173912525177,1.0,1.8461089134216309,0.0,0.0,4.768172264099121,0.589066743850708,0.0,0.7935928106307983,0.0,0.0,7.0,19.0,2.0,3.0,0.0,0.1686254292726516,-6.109699726104736
RPBMIMMKQVSIBJ-UHFFFAOYSA-N,RPBMIMMKQVSIBJ,N#Cc1nc(Cc2ccccc2)oc1NCCN1CCOCC1,geom_drugs,True,batch1,-5.606189727783203,0.2373435646295547,2.963425397872925,2.894338369369507,2.751816749572754,1.0474839210510254,1.0,0.9929835200309752,0.6086956262588501,2.0,1.959094762802124,0.0,0.0111276246607303,5.799287796020508,0.1530118435621261,0.120500311255455,0.2800097465515136,0.0,0.0,3.0,18.0,3.0,3.0,0.1193333342671394,0.1846667677164077,-5.606189727783203
RPDBFUVBHIJHGS-UHFFFAOYSA-N,RPDBFUVBHIJHGS,Cc1cc(C)c(C)c(S(=O)(=O)NCCCN2CCOCC2)c1C,geom_drugs,True,batch1,-3.873965978622437,0.2573715150356293,2.561079502105713,3.651963233947754,2.570309638977051,1.164157748222351,1.0,0.953302562236786,0.5652173757553101,1.0,1.924275279045105,0.0,0.0382265225052833,1.881077647209168,0.2419489026069641,0.1181040331721305,0.3451980650424957,0.0,0.0,11.0,22.0,4.0,2.0,0.0,0.1068845465779304,-3.873965978622437
RPFVTUQOKARMGK-UHFFFAOYSA-N,RPFVTUQOKARMGK,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch1,-5.723930835723877,0.2407858371734619,4.125837802886963,4.577284336090088,3.322214365005493,1.0992687940597534,1.0,1.0,0.52173912525177,1.0,1.9442346096038816,0.0,0.0,5.083168983459473,0.2156795859336853,0.0,0.6863177418708801,0.0,0.0,10.0,23.0,1.0,0.0,0.0,0.1295067518949508,-5.723930835723877
RPPKURVOLUUZJI-UHFFFAOYSA-N,RPPKURVOLUUZJI,O=C(Nc1ccccc1F)Nc1ccccc1N1CCCCC1,geom_drugs,True,batch1,-5.238345623016357,0.2561361491680145,2.757215976715088,3.808657646179199,2.644503831863404,1.0320286750793457,1.0,0.991767406463623,0.6521739363670349,1.0,2.0624303817749023,0.0,0.0288359057158231,4.192528247833252,0.0,0.0737769678235054,0.7045882940292358,0.0,0.0,5.0,16.0,3.0,2.0,0.0,0.1317466050386428,-5.238345623016357
RPSSPGGGFXVUFT-RISCZKNCSA-O,RPSSPGGGFXVUFT,CC[C@@H](C)[C@@H](C(=O)N1CC[NH2+]CC1)n1cc(CCC(=O)O)nn1,geom_drugs,True,batch1,-4.812776565551758,0.2916201949119568,2.386286497116089,1.9518516063690183,2.074725151062012,1.1055771112442017,1.0,1.0,0.782608687877655,1.0,2.0719778537750244,0.0,0.1131946742534637,4.248565673828125,0.4095564484596252,0.1490052789449691,0.4541782736778259,0.0,0.0,11.0,30.0,6.0,2.0,0.5616250038146973,0.2835382521152496,-4.812776565551758
RPUNRBFUGUBOBN-SFQUDFHCSA-N,RPUNRBFUGUBOBN,CC1(C)C/C(=N\O)C(C(O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1,geom_drugs,True,batch1,-6.691374778747559,0.2379541993141174,3.8392722606658936,4.204519271850586,1.4421745538711548,1.079168438911438,1.0,0.8195165395736694,0.5652173757553101,2.0,1.6988214254379272,0.0,0.014972498640418,6.144383430480957,0.431580901145935,0.1307861357927322,0.6737557649612427,1.0,0.2857663333415985,7.0,14.0,4.0,1.0,0.4570476114749908,0.3604511320590973,-6.691374778747559
RPXNEXHTWHCZFJ-UHFFFAOYSA-N,RPXNEXHTWHCZFJ,O=C(NC(=S)N1CCN(c2ccc(O)cc2)CC1)c1cccs1,geom_drugs,True,batch1,-5.960458278656006,0.2517891228199005,2.80942177772522,3.666276216506958,3.21419644355774,1.060702562332153,1.0,1.0,0.6521739363670349,0.0,2.216280698776245,0.0,0.0,4.0150065422058105,0.6982875466346741,0.0,0.5327194333076477,0.0,0.0,7.0,23.0,3.0,2.0,0.0,0.2107335329055786,-5.960458278656006
RQAPLMHASVVSSW-WOJGMQOQSA-N,RQAPLMHASVVSSW,Cc1nc(N/N=C/c2cccc(F)c2)cc(N2CCOCC2)n1,geom_drugs,True,batch1,-4.862545490264893,0.2447069138288498,4.813509464263916,5.994298934936523,2.3177621364593506,1.0107526779174805,1.0,0.8235852122306824,0.52173912525177,1.0,1.927556395530701,0.0,0.0,5.91170597076416,0.0,0.0,0.4513814449310303,0.0,0.0,5.0,17.0,4.0,2.0,0.0293333325535058,0.2789565920829773,-4.862545490264893
RQDUQIMBIUFWJR-UHFFFAOYSA-N,RQDUQIMBIUFWJR,Cc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C)c1,geom_drugs,True,batch1,-6.60205602645874,0.2861895263195038,2.558520793914795,3.8761706352233887,2.119025945663452,1.0559139251708984,1.0,1.0,0.695652186870575,0.0,2.169942855834961,0.0,0.0760380178689956,3.739101409912109,0.5902312994003296,0.0817684158682823,1.0,0.0,0.0,5.0,25.0,3.0,1.0,0.0,0.2032625675201416,-6.60205602645874
RQDVJFUCBQGNFO-UHFFFAOYSA-O,RQDVJFUCBQGNFO,COc1ccccc1OCC(=O)N[NH+]1Cc2ccccc2C1=N,geom_drugs,True,batch1,-5.854392051696777,0.2608399093151092,1.8922699689865112,1.2198165655136108,2.497567176818848,1.0063942670822144,1.0,1.0,0.695652186870575,2.0,1.9066628217697144,0.0,0.057211834937334,5.338327407836914,0.4682159125804901,0.1794455349445343,0.7167824506759644,0.0,0.0,6.0,21.0,5.0,2.0,0.2201388925313949,0.1284089237451553,-5.854392051696777
RQHOUBVKPVABKV-UHFFFAOYSA-O,RQHOUBVKPVABKV,CC(=O)NC1C(=O)N(CC[NH+]2CCOCC2)c2ccc(Br)cc21,geom_drugs,True,batch1,-5.169299125671387,0.2410613894462585,3.2237117290496826,4.401335716247559,2.3129355907440186,1.0855340957641602,1.0,1.0,0.5652173757553101,1.0,1.8001594543457031,0.0,0.0,3.843963623046875,0.3508058190345764,0.0,0.5821017622947693,0.0,0.0,5.0,22.0,4.0,3.0,0.0342222228646278,0.1150199398398399,-5.169299125671387
RQSAHFQPGVDELO-UHFFFAOYSA-N,RQSAHFQPGVDELO,O=C(CCN1CCCCC1)NCNC(=O)CCN1CCCCC1,geom_drugs,True,batch1,-5.649774551391602,0.2770216464996338,0.2258649468421936,1.5683472156524658,3.3436851501464844,1.176372766494751,1.0,0.9014156460762024,0.5652173757553101,0.0,2.237759590148926,0.0,0.059771604835987,1.6105623245239258,0.3789784610271454,0.1124050393700599,1.0,0.0,0.0,7.0,20.0,5.0,3.0,0.0649999976158142,0.222915694117546,-5.649774551391602
RQSAILWUCHXXNX-UHFFFAOYSA-N,RQSAILWUCHXXNX,CCOCCCNCc1cc(Br)ccc1OCc1ccccc1,geom_drugs,True,batch1,-4.693012714385986,0.2630373537540436,4.099071502685547,4.200600624084473,0.9501987099647522,1.1575053930282593,0.9791991710662842,0.8973469734191895,0.4347825944423675,1.0,1.9348936080932613,0.0,0.0623053610324859,4.792626857757568,0.3612587451934814,0.1174676045775413,1.0,0.0,0.0,10.0,18.0,1.0,3.0,0.0,0.1485588550567627,-4.693012714385986
RQSMFKPVFUFSDD-UHFFFAOYSA-N,RQSMFKPVFUFSDD,Cc1c(O)ccc2c(CN3CCN(CCO)CC3)cc(=O)oc12,geom_drugs,True,batch1,-5.313666343688965,0.2746852338314056,3.6251063346862793,3.219064474105835,2.7990589141845703,1.0553117990493774,1.0,1.0,0.52173912525177,1.0,1.907705307006836,0.0,0.0726413801312446,4.042552471160889,0.3602580726146698,0.0867480859160423,0.0956364497542381,0.0,0.0,7.0,24.0,3.0,2.0,0.142916664481163,0.1350233405828476,-5.313666343688965
RQTQHBGXMDRHIC-UHFFFAOYSA-N,RQTQHBGXMDRHIC,Cc1cccc(C)c1N1CCN(S(=O)(=O)N2CCOCC2)CC1,geom_drugs,True,batch1,-5.927188396453857,0.2809824645519256,2.1225829124450684,3.4428555965423584,2.5454330444335938,1.1119139194488523,1.0,1.0,0.695652186870575,0.0,2.2857840061187744,0.0,0.0675355195999145,3.470861434936523,0.6174809336662292,0.0687856525182724,1.0,0.0,0.0,7.0,26.0,6.0,1.0,0.0,0.1672190427780151,-5.927188396453857
RRBAARYDQIXDBA-UHFFFAOYSA-N,RRBAARYDQIXDBA,Cc1ccccc1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl,geom_drugs,True,batch1,-6.068168640136719,0.257856011390686,0.7271736264228821,1.157522439956665,2.9317636489868164,1.0035842657089231,1.0,1.0,0.782608687877655,0.0,2.228222131729126,0.0,0.0055491584353148,4.910748958587647,0.3026366829872131,0.0115341441705822,0.810949444770813,1.0,0.6545133590698242,9.0,17.0,4.0,1.0,0.0,0.1572213470935821,-6.068168640136719
RRCSZSGBLAYNSV-UHFFFAOYSA-N,RRCSZSGBLAYNSV,OCC1(Cc2ccc(F)cc2)CCCN(CCCC(F)(F)F)C1,geom_drugs,True,batch1,-6.240732669830322,0.2418082654476165,3.766172409057617,4.451411247253418,2.156635284423828,1.0729175806045532,1.0,1.0,0.52173912525177,1.0,1.6902194023132324,0.0,0.0009325777064077,7.148775577545166,0.2928136885166168,0.0459891147911548,1.0,1.0,0.5826014280319214,6.0,22.0,0.0,1.0,0.0,0.1833902895450592,-6.240732669830322
RRJSVACCWXYLLG-ZHACJKMWSA-N,RRJSVACCWXYLLG,C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2ccccc2C)s1,geom_drugs,True,batch1,-4.973552703857422,0.2417661398649215,1.5955218076705933,2.5782625675201416,3.345254421234131,1.0613332986831665,1.0,0.6419808864593506,0.6521739363670349,1.0,1.9287554025650024,0.0,0.0,4.255449295043945,0.0,0.0,0.4809377491474151,0.0,0.0,2.0,10.0,5.0,2.0,0.6206944584846497,0.2128564864397049,-4.973552703857422
RRLSZRQWALVZHK-UHFFFAOYSA-N,RRLSZRQWALVZHK,CCCN1CCN(C(=O)Nc2ccc(C(=O)OCC)cc2)CC1,geom_drugs,True,batch1,-4.182353496551514,0.2686957120895386,2.078854560852051,3.141371488571167,1.9742499589920044,1.103369116783142,1.0,1.0,0.695652186870575,1.0,1.828701853752136,0.0,0.062174379825592,2.789090871810913,0.6409428119659424,0.0648550391197204,1.0,0.0,0.0,5.0,21.0,4.0,4.0,0.020888889208436,0.1587209999561309,-4.182353496551514
RROLGOWVLKQSPY-UHFFFAOYSA-N,RROLGOWVLKQSPY,CC(C)CC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,geom_drugs,True,batch1,-5.092715263366699,0.2503334283828735,1.3564366102218628,3.0754356384277344,2.6743979454040527,1.1365160942077637,1.0,1.0,0.6521739363670349,0.0,2.2006661891937256,0.0,0.0,6.560107707977295,0.2155651301145553,0.0,0.516059935092926,0.0,0.0,9.0,20.0,3.0,3.0,0.0,0.1284378618001938,-5.092715263366699
RRQYSZVQNSEVRF-UHFFFAOYSA-N,RRQYSZVQNSEVRF,CC(OCC(O)CN1CCCCC1CCO)c1ccc(Cl)cc1,geom_drugs,True,batch1,-6.202922821044922,0.2425636798143386,1.964377522468567,3.149333000183105,2.807567358016968,1.1766308546066284,1.0,1.0,0.6521739363670349,2.0,1.8693733215332031,0.0,0.0276446044445037,5.473410129547119,0.3852872252464294,0.1006378978490829,0.9407714009284972,0.0,0.0,5.0,27.0,3.0,2.0,0.0,0.2066020965576172,-6.202922821044922
RRWAZOGBVAKLEE-UHFFFAOYSA-N,RRWAZOGBVAKLEE,CCn1nc(C)c(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1C,geom_drugs,True,batch1,-4.287741184234619,0.2299301475286483,4.622708320617676,4.693806171417236,0.7441486120223999,1.042752742767334,0.9094591736793518,0.7976417541503906,0.4347825944423675,0.0,2.230522871017456,0.0,0.0,6.423311233520508,0.0,0.0,0.5277127623558044,0.0,0.0,5.0,16.0,2.0,0.0,0.1885000020265579,1.0,-4.287741184234619
RRYQOPSEGQPMDL-UHFFFAOYSA-N,RRYQOPSEGQPMDL,COc1cc2c(cc1OC)CN(C(=S)Nc1ccccc1)CC2,geom_drugs,True,batch1,-5.596983909606934,0.2514457106590271,2.726258516311645,3.596724033355713,2.948509454727173,1.0709964036941528,1.0,1.0,0.6521739363670349,0.0,2.179915189743042,0.0,0.0,5.368381500244141,0.2359980642795562,0.0,0.8093372583389282,0.0,0.0,5.0,24.0,3.0,2.0,0.0,0.4336570799350738,-5.596983909606934
RSALONGIUKENHQ-UHFFFAOYSA-N,RSALONGIUKENHQ,Cc1nn(C)c(Cl)c1CN1CCN(C2CCCC2)C(CCO)C1,geom_drugs,True,batch1,-6.530800342559815,0.2759630382061004,2.8191380500793457,2.3140225410461426,2.071519136428833,1.1717562675476074,1.0,1.0,0.6521739363670349,1.0,1.6725409030914309,0.0,0.0796068012714386,4.32965612411499,0.7759807109832764,0.1095225363969802,0.3783622682094574,0.0,0.0,12.0,25.0,4.0,2.0,0.0,0.1710570752620697,-6.530800342559815
RSANUMGXSMAYSU-UHFFFAOYSA-N,RSANUMGXSMAYSU,Cc1nn2c3ccccc3n(CCN3CCCCC3)c2nc1=O,geom_drugs,True,batch1,-4.632381439208984,0.2470995783805847,4.311180114746094,5.194136619567871,2.1401374340057373,1.0363010168075562,1.0,1.0,0.47826087474823,1.0,1.9821808338165283,0.0,0.0093103479593992,5.5327863693237305,0.0,0.0725841373205185,0.2071418315172195,0.0,0.0,5.0,24.0,2.0,1.0,0.0,0.0849668905138969,-4.632381439208984
RSJHLRYTCYHQOH-UHFFFAOYSA-N,RSJHLRYTCYHQOH,COc1c(S(=O)(=O)NCCCN2CCOCC2)ccc(Cl)c1Cl,geom_drugs,True,batch1,-4.46364688873291,0.2598935961723327,0.9668229222297668,1.9472298622131348,3.2256038188934326,1.1265089511871338,1.0,1.0,0.6521739363670349,0.0,2.320584535598755,0.0,0.0210472550243139,5.102800369262695,0.2980433702468872,0.1040716767311096,1.0,0.0,0.0,8.0,21.0,4.0,2.0,0.0874444469809532,0.3121299743652344,-4.46364688873291
RSJLGZFKHMEGSO-UHFFFAOYSA-N,RSJLGZFKHMEGSO,CCS(=O)(=O)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,geom_drugs,True,batch1,-5.980581760406494,0.2421710342168808,4.390020847320557,3.788562059402466,0.1184445917606353,1.0511541366577148,1.0,0.8795408606529236,0.52173912525177,1.0,1.7339518070220947,0.0,0.0,5.746731758117676,0.6740930676460266,0.0,0.7706447243690491,1.0,0.4309675693511963,9.0,21.0,4.0,1.0,0.2511428594589233,0.1131522580981254,-5.980581760406494
RSWQXRHBKOKYAJ-UHFFFAOYSA-N,RSWQXRHBKOKYAJ,CCC1CCCCN1C(=O)CSC1=NN2CCCC(=O)N=C2S1,geom_drugs,True,batch1,-5.67890214920044,0.2775197923183441,0.1803724914789199,1.8146802186965945,3.263216018676758,1.112630844116211,1.0,0.8235852122306824,0.6521739363670349,1.0,1.9683459997177124,0.0,0.0820842310786247,3.7353572845458975,0.4711919724941253,0.0881815552711486,0.0733481720089912,0.0,0.0,5.0,17.0,5.0,1.0,0.0741666629910469,0.2938283085823059,-5.67890214920044
RSZJXJDAKGRHAG-UHFFFAOYSA-N,RSZJXJDAKGRHAG,COc1ccccc1C(=O)NNC1=C(C(=O)C(F)(F)F)CCC1,geom_drugs,True,batch1,-6.410338401794434,0.2511113584041595,4.46825122833252,5.190361022949219,1.3459737300872805,0.9721290469169616,1.0,0.7980621457099915,0.5652173757553101,1.0,1.7880160808563232,0.0,0.004211027175188,1.9999432563781736,0.0396089144051075,0.0120719894766807,0.2321291416883468,0.0,0.0,3.0,15.0,3.0,1.0,0.0742999985814094,0.4201830625534057,-6.410338401794434
RTCHBBZKPNRAGH-UHFFFAOYSA-N,RTCHBBZKPNRAGH,COc1ccc(CCNC(=S)Nc2ccc(C(C)C)cc2)cc1,geom_drugs,True,batch1,-5.412196636199951,0.2303191274404525,3.6887528896331774,4.504035949707031,2.618346929550171,1.1383512020111084,1.0,1.0,0.52173912525177,2.0,1.951829195022583,0.0,0.0,4.950078010559082,0.0,0.0,0.3178846538066864,0.0,0.0,3.0,21.0,1.0,1.0,0.0,0.1772384941577911,-5.412196636199951
RTJUEJCQVODECS-UHFFFAOYSA-N,RTJUEJCQVODECS,CC(C)c1cc(CN2CCN(C3CCCC3)C(CCO)C2)[nH]n1,geom_drugs,True,batch1,-6.035581111907959,0.2777319550514221,2.127074718475342,3.5150363445281982,2.608311653137207,1.1765735149383545,1.0,1.0,0.6521739363670349,1.0,1.838261961936951,0.0,0.0835736840963363,4.504839897155762,0.4928128719329834,0.1279168426990509,1.0,0.0,0.0,3.0,25.0,4.0,0.0,0.0,0.1198157370090484,-6.035581111907959
RTLZCKPXOCEMBV-UHFFFAOYSA-N,RTLZCKPXOCEMBV,COc1cc(CN2CCN(c3ncccn3)CC2)cc(OC)c1,geom_drugs,True,batch1,-5.724815845489502,0.314161479473114,3.947531461715698,3.2562291622161865,1.112668514251709,1.058924674987793,1.0,0.8754721879959106,0.52173912525177,0.0,2.2793242931365967,0.0,0.1384581625461578,3.5854971408843994,0.701383650302887,0.1436989158391952,0.6002948880195618,0.0,0.0,8.0,19.0,4.0,2.0,0.0,0.1290454566478729,-5.724815845489502
RTNNSJVHYJTFKT-UHFFFAOYSA-N,RTNNSJVHYJTFKT,Cc1nnc2c(N3CCN(CCO)CC3)nc3ccccc3n12,geom_drugs,True,batch1,-4.886894702911377,0.2630994319915771,3.4270179271698,4.37661075592041,1.8877360820770264,1.018638014793396,1.0,0.9014156460762024,0.5652173757553101,1.0,2.003807544708252,0.0,0.042287103831768,1.9645979404449463,0.2560790181159973,0.1238639652729034,0.430297315120697,0.0,0.0,5.0,20.0,5.0,3.0,0.1165476217865943,0.1644012928009033,-4.886894702911377
RTOBUSAORBIRDR-UHFFFAOYSA-N,RTOBUSAORBIRDR,CCOC(=O)N1CCN(CC(=O)c2ccc3c(c2)CCN3)CC1,geom_drugs,True,batch1,-5.108896255493164,0.2415430247783661,3.3800182342529297,4.132143974304199,2.782432556152344,1.0694479942321775,1.0,0.9711086750030518,0.5652173757553101,1.0,2.0718815326690674,0.0,0.0001106347626773,8.099239349365234,0.1301255673170089,0.0446616634726524,0.5109167695045471,1.0,0.992932140827179,8.0,19.0,3.0,1.0,0.0156666673719882,0.1699545234441757,-5.108896255493164
RTPGUTIRKLDUEM-UHFFFAOYSA-N,RTPGUTIRKLDUEM,COC(=O)c1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1,geom_drugs,True,batch1,-6.204098224639893,0.2590791583061218,2.108271598815918,3.368192672729492,2.703350305557251,1.141792058944702,1.0,1.0,0.6086956262588501,1.0,1.85974669456482,0.0,0.0417451635003089,1.6542662382125854,0.3123573660850525,0.0758613124489784,1.0,0.0,0.0,5.0,22.0,3.0,2.0,0.0,0.1083827912807464,-6.204098224639893
RTPHPPXPQPBABA-UHFFFAOYSA-O,RTPHPPXPQPBABA,COc1cc(OC)c(OC)cc1C[NH2+]CCc1cccc(F)c1,geom_drugs,True,batch1,-5.255878448486328,0.2836025953292846,3.894378185272217,3.5760817527771,1.1011723279953003,1.0797419548034668,0.935751736164093,0.8483126163482666,0.4347825944423675,1.0,1.923349022865296,0.0,0.1299175024032592,3.8404717445373535,0.6114397644996643,0.1439477801322937,1.0,0.0,0.0,6.0,17.0,1.0,3.0,0.0,0.1386060267686844,-5.255878448486328
RTVDPQBHFPOHDW-UHFFFAOYSA-N,RTVDPQBHFPOHDW,O=[N+]([O-])c1cc(CN2CCCC2)ccc1Sc1ccc(Cl)cc1,geom_drugs,True,batch1,-4.782055854797363,0.2515012621879577,4.19842529296875,2.979298114776612,0.0452977754175663,1.075641632080078,1.0,0.9808375239372252,0.52173912525177,1.0,1.9336236715316768,0.0,0.0226448066532611,5.982132434844971,0.5866327285766602,0.1568038612604141,1.0,0.0,0.0,9.0,17.0,0.0,1.0,0.0,0.2098296582698822,-4.782055854797363
RTZFYMJDTIHGPH-JXMROGBWSA-N,RTZFYMJDTIHGPH,COc1ccc(CCN(C)C/C=C/c2ccccc2)cc1OC,geom_drugs,True,batch1,-5.454367637634277,0.3100899457931518,3.2429311275482178,4.296322345733643,2.897745609283448,1.1256487369537354,1.0,1.0,0.6086956262588501,0.0,2.2101645469665527,0.0,0.132575586438179,3.779859781265259,0.4391385912895202,0.1442015916109085,1.0,0.0,0.0,7.0,25.0,3.0,3.0,0.0,0.184801235795021,-5.454367637634277
RUCCGBVCHCYSHE-UHFFFAOYSA-N,RUCCGBVCHCYSHE,FC(F)(F)c1cccc(Cc2noc(CN3CCSCC3)n2)c1,geom_drugs,True,batch1,-5.394441604614258,0.2654993534088135,0.892703115940094,1.2466264963150024,3.2620275020599365,1.0169461965560913,1.0,1.0,0.695652186870575,0.0,2.384634017944336,0.0,0.0251094345003366,1.3402810096740725,0.7570600509643555,0.0596135184168815,0.960571587085724,0.0,0.0,4.0,21.0,4.0,1.0,0.0,0.1355867683887481,-5.394441604614258
RUHRKHHBQBMAAR-UHFFFAOYSA-N,RUHRKHHBQBMAAR,COc1ccc(/C(N)=N/OC(=O)CCCc2ccccc2)cc1,geom_drugs,True,batch1,-4.473728179931641,0.242111325263977,4.1898369789123535,5.307668209075928,3.200648784637451,1.058666706085205,1.0,0.7716982960700989,0.47826087474823,1.0,2.0331313610076904,0.0,0.0005471669137477,7.041341304779053,0.1216363832354545,0.0437775589525699,0.2910875380039215,0.0,0.0,6.0,15.0,3.0,2.0,0.1391000002622604,0.1832018196582794,-4.473728179931641
RUIVQZQTJIUASI-UHFFFAOYSA-N,RUIVQZQTJIUASI,CC[N+](CC)(CC#Cc1ccccc1)CC#Cc1ccccc1,geom_drugs,True,batch1,-5.436111927032471,0.2503722906112671,1.5189553499221802,2.851031541824341,3.266489267349243,1.131870985031128,1.0,1.0,0.6086956262588501,0.0,2.341263055801392,0.0,0.0,1.8700884580612185,0.972951114177704,0.0,1.0,0.0,0.0,8.0,29.0,1.0,1.0,0.0,0.1715378165245056,-5.436111927032471
RUMMOUYKYIIWNG-UHFFFAOYSA-O,RUMMOUYKYIIWNG,CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CC[NH+](C)CC2)cc1,geom_drugs,True,batch1,-5.224781513214111,0.2570180296897888,1.192355751991272,0.8851473331451416,2.612759113311768,1.1218351125717163,1.0,1.0,0.6086956262588501,0.0,2.251349449157715,0.0,0.0145490961149334,5.697772979736328,0.2984949946403503,0.138433963060379,0.7196109294891357,0.0,0.0,8.0,22.0,3.0,1.0,0.1011428534984588,0.1085771396756172,-5.224781513214111
RUPDRMZHKDHYIU-UHFFFAOYSA-N,RUPDRMZHKDHYIU,CN1CCN(C(=O)c2ccccc2NC(=O)c2cccs2)CC1,geom_drugs,True,batch1,-4.576395511627197,0.21639946103096,4.359493732452393,4.232086181640625,0.6333165168762207,1.0537347793579102,0.8769566416740417,0.6460495591163635,0.4347825944423675,1.0,2.0774290561676025,0.0,0.0113312201574444,6.351500034332275,0.3776910603046417,0.1357139945030212,1.0,0.0,0.0,6.0,12.0,2.0,3.0,0.0,0.1201443970203399,-4.576395511627197
RURRHWMAWPABGJ-UHFFFAOYSA-N,RURRHWMAWPABGJ,Cc1c(NC(=O)CN2CCC(C(N)=O)CC2)cccc1[N+](=O)[O-],geom_drugs,True,batch1,-5.725586891174316,0.2413543164730072,2.036110162734986,3.165979146957397,3.0474274158477783,1.0377061367034912,1.0,1.0,0.5652173757553101,2.0,1.8091742992401123,0.0,0.0189394038170576,0.5049030184745789,0.9744789600372314,0.1164115220308303,1.0,0.0,0.0,5.0,22.0,3.0,2.0,0.3660624921321869,0.0969873219728469,-5.725586891174316
RUXJQRMOHFTVDC-UHFFFAOYSA-N,RUXJQRMOHFTVDC,Cc1ccc(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c(C)c1,geom_drugs,True,batch1,-5.630046844482422,0.273015409708023,3.4644885063171387,3.905737638473511,1.436554193496704,1.0405161380767822,1.0,1.0,0.5652173757553101,0.0,2.2066309452056885,0.0,0.0451887398958206,4.586552143096924,0.3837255239486694,0.0730745047330856,0.1269410699605941,0.0,0.0,5.0,26.0,1.0,0.0,0.006972222123295,0.134954422712326,-5.630046844482422
RVBCZDXWSUFMQA-UHFFFAOYSA-N,RVBCZDXWSUFMQA,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCC2,geom_drugs,True,batch1,-5.5056657791137695,0.2772524952888489,0.3847152590751648,1.5880893468856812,3.0678505897521973,1.0779354572296145,1.0,1.0,0.6086956262588501,0.0,2.2584316730499268,0.0,0.0577857382595539,3.681511640548706,0.0,0.1224683448672294,0.7133473753929138,0.0,0.0,3.0,21.0,4.0,2.0,0.0,0.133183553814888,-5.5056657791137695
RVGUOGKHOQIMIO-LDADJPATSA-N,RVGUOGKHOQIMIO,Cc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1,geom_drugs,True,batch1,-5.207650661468506,0.2422202080488205,3.6627025604248047,4.773622512817383,2.087282180786133,1.050035834312439,1.0,0.8454599976539612,0.52173912525177,1.0,1.83840811252594,0.0,0.0,6.707411289215088,0.2082658857107162,0.0,0.407512217760086,0.0,0.0,6.0,16.0,3.0,0.0,0.0219999998807907,0.1812273412942886,-5.207650661468506
RVMGQMNZHRXHPE-UHFFFAOYSA-N,RVMGQMNZHRXHPE,CC(=O)c1ccc(OC(C)C)c(Cc2c(O)nc(N)[nH]c2=O)c1,geom_drugs,True,batch1,-5.5167670249938965,0.2333583682775497,3.0047876834869385,4.184089660644531,2.2693192958831787,1.0288459062576294,1.0,0.6679243445396423,0.6086956262588501,2.0,2.007941722869873,0.0,0.0,1.447993278503418,0.6041364669799805,0.0,1.0,0.0,0.0,7.0,11.0,6.0,3.0,0.8328571319580078,0.2816616892814636,-5.5167670249938965
RVOQBGDLSFMEJK-FBCYGCLPSA-N,RVOQBGDLSFMEJK,Cc1cc(C)nc(N/N=C/c2cc(C)n(CC(F)(F)F)c2C)n1,geom_drugs,True,batch1,-5.303287029266357,0.2471452504396438,0.4149380028247833,1.9138505458831787,3.207215070724488,1.0174623727798462,1.0,0.9970521926879884,0.6086956262588501,1.0,1.94591760635376,0.0,0.0066336337476968,4.450164318084717,0.6110820770263672,0.0098048821091651,0.629801869392395,0.0,0.0,5.0,20.0,4.0,1.0,0.0,0.2103614211082458,-5.303287029266357
RVXKSAIKEMJEPG-UHFFFAOYSA-N,RVXKSAIKEMJEPG,O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(F)c2)CC1,geom_drugs,True,batch1,-6.29832649230957,0.2417588829994201,3.298280000686645,4.28685188293457,1.725041151046753,1.06153404712677,1.0,1.0,0.6521739363670349,1.0,2.099581956863404,0.0,0.0,1.6063640117645264,0.4151611924171448,0.0,0.9162224531173706,0.0,0.0,6.0,25.0,5.0,4.0,0.0,0.1684555411338806,-6.29832649230957
RVYKLUWAUOHVNV-UHFFFAOYSA-N,RVYKLUWAUOHVNV,O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cccs1,geom_drugs,True,batch1,-3.758369207382202,0.2419621348381042,5.285294055938721,4.820823192596436,0.9635804295539856,1.056172013282776,1.0,0.8235852122306824,0.47826087474823,1.0,1.848514437675476,0.0,0.0,7.667438507080078,0.3913416862487793,0.0,0.3309378325939178,0.0,0.0,5.0,17.0,3.0,4.0,0.0,0.1331257969141006,-3.758369207382202
RVZGPPMUNFGEON-UHFFFAOYSA-O,RVZGPPMUNFGEON,COc1ccc([NH2+]C2=NCC(=O)N2c2ccccc2)c(OC)c1,geom_drugs,True,batch1,-4.3559770584106445,0.2376844137907028,4.461977005004883,5.211122989654541,2.189682722091675,1.010351300239563,0.9709548354148864,0.7716982960700989,0.47826087474823,1.0,2.0426008701324463,0.0,0.0004537331114988,7.170958518981934,0.0,0.0467600524425506,0.2358788549900055,0.0,0.0,6.0,14.0,3.0,2.0,0.0644999966025352,0.1550990790128708,-4.3559770584106445
RVZPHRADTLXPLS-UHFFFAOYSA-N,RVZPHRADTLXPLS,CC1(C)Nc2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C1=O,geom_drugs,True,batch1,-4.539555549621582,0.1915238946676254,4.6361188888549805,5.400637149810791,2.1769144535064697,1.006078839302063,0.7456008791923523,0.5722878575325012,0.3913043439388275,0.0,2.32167649269104,0.0,0.0,2.746349573135376,0.757614254951477,0.0,0.8142783045768738,0.0,0.0,3.0,11.0,3.0,0.0,0.1289999932050705,0.1257238388061523,-4.539555549621582
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RWCWERCUGVLRID-UHFFFAOYSA-N,RWCWERCUGVLRID,NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,geom_drugs,True,batch1,-5.586013317108154,0.2897282540798187,3.804930210113525,4.173200130462647,1.1914838552474976,1.0382221937179563,1.0,0.7157426476478577,0.6086956262588501,1.0,1.675398826599121,0.0,0.1042777448892593,4.471579074859619,0.4254133105278015,0.1562232971191406,1.0,1.0,0.6844844222068787,6.0,10.0,4.0,2.0,0.382999986410141,0.318739503622055,-5.586013317108154
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RYOUHAGDRSCBCS-UHFFFAOYSA-N,RYOUHAGDRSCBCS,CCN(Cc1ccccc1)C(=O)CN1C(=S)NC(C)(C)CC1C,geom_drugs,True,batch1,-5.111861705780029,0.2501531839370727,2.388667106628418,3.4753670692443848,2.732680082321167,1.1682007312774658,1.0,1.0,0.6086956262588501,0.0,2.3343658447265625,0.0,0.0,3.294830799102783,0.0,0.0,0.7566523551940918,0.0,0.0,7.0,26.0,3.0,1.0,0.0,0.5441429018974304,-5.111861705780029
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RYZNPFOWPYDBOE-UHFFFAOYSA-N,RYZNPFOWPYDBOE,O=C(NCCN1CCOCC1)c1c(O)nc2ccccn2c1=O,geom_drugs,True,batch1,-5.381289958953857,0.25576913356781,1.0153570175170898,2.491377830505371,3.417787551879883,0.9915985465049744,1.0,0.9410965442657472,0.782608687877655,1.0,2.0295052528381348,0.0,0.0203246939927339,5.469361782073975,0.0,0.1473019272089004,0.9882028698921204,0.0,0.0,4.0,15.0,7.0,2.0,0.5274791717529297,0.1327975988388061,-5.381289958953857
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RZRIHGNVJICEAP-UHFFFAOYSA-N,RZRIHGNVJICEAP,CCN(CC)CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2,geom_drugs,True,batch1,-7.164850234985352,0.246188998222351,0.3323720693588257,1.576099872589111,3.1117568016052246,1.1142078638076782,1.0,0.9670400023460388,0.695652186870575,2.0,1.932854175567627,0.0,0.0347281731665134,5.482021808624268,0.7254167199134827,0.1276710629463195,0.2229090481996536,0.0,0.0,10.0,17.0,5.0,4.0,0.3531944453716278,0.2152046114206314,-7.164850234985352
RZVFAFMCEYBBHK-UHFFFAOYSA-N,RZVFAFMCEYBBHK,CC(=O)NC(Nc1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch1,-6.170637607574463,0.2556957304477691,2.629904270172119,3.8192102909088135,2.7011430263519287,0.9534050226211548,1.0,1.0,0.739130437374115,1.0,1.9682079553604128,0.0,0.0071809138171374,4.758874416351318,0.3067595660686493,0.013183276169002,0.8512690663337708,0.0,0.0,7.0,22.0,2.0,1.0,0.0,0.505252480506897,-6.170637607574463
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SAYJWLXNNPGNJZ-UHFFFAOYSA-N,SAYJWLXNNPGNJZ,NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CN1CCCC1,geom_drugs,True,batch1,-6.158268451690674,0.2364678829908371,3.4584741592407227,4.342556476593018,2.615525245666504,1.0066523551940918,1.0,0.7935730814933777,0.6086956262588501,2.0,1.9712485074996948,0.0,0.0031044513452798,6.719519138336182,0.0245412960648536,0.1373782157897949,1.0,0.0,0.0,5.0,13.0,5.0,2.0,0.4806250035762787,0.16270312666893,-6.158268451690674
SBBBMWVVMKFPLQ-UHFFFAOYSA-N,SBBBMWVVMKFPLQ,COc1ccc(N2CCN(c3nc(C)c(C)c(=O)[nH]3)CC2)cc1,geom_drugs,True,batch1,-6.704848766326904,0.2419473528861999,1.6246967315673828,2.673067569732666,3.318966627120972,1.0565447807312012,1.0,1.0,0.6086956262588501,1.0,1.924667239189148,0.0,0.0,7.212308883666992,0.0,0.0,0.2557971775531769,0.0,0.0,4.0,23.0,3.0,2.0,0.0121666667982935,0.1703246533870697,-6.704848766326904
SBIFELRMHSAINV-UHFFFAOYSA-N,SBIFELRMHSAINV,CCOc1ccc2nc(NCCNC(=O)CC)c(C#N)cc2c1,geom_drugs,True,batch1,-5.883056640625,0.2420210838317871,3.196805477142334,3.721221208572388,1.3452270030975342,1.0547096729278564,1.0,1.0,0.6086956262588501,1.0,1.800093412399292,0.0,0.0,7.425459384918213,0.4306767582893371,0.0,0.1521531194448471,0.0,0.0,8.0,20.0,3.0,2.0,0.2253333330154419,0.1680419147014618,-5.883056640625
SBKWCYAQAZYHBG-UHFFFAOYSA-N,SBKWCYAQAZYHBG,COc1ccc(NC(=S)NNC(=O)c2cccnc2)cc1OC,geom_drugs,True,batch1,-5.382128715515137,0.2433109432458877,3.803256511688232,4.309692859649658,1.07410991191864,1.02959144115448,1.0,0.8973469734191895,0.5652173757553101,1.0,1.7983382940292358,0.0,0.0,6.928518295288086,0.3177841603755951,0.0,1.0,0.0,0.0,11.0,18.0,3.0,3.0,0.175071433186531,0.2043559700250625,-5.382128715515137
SBQKJBGWLVSPSJ-UHFFFAOYSA-N,SBQKJBGWLVSPSJ,CN(C)N1C(N)=C(C#N)C(c2cccnc2)C2=C1CCCC2=O,geom_drugs,True,batch1,-4.306671142578125,0.1417153477668762,4.893409729003906,5.445969581604004,1.2962580919265747,1.030250906944275,0.6337834596633911,0.5722878575325012,0.304347813129425,2.0,2.050685405731201,0.0,0.0,6.268438339233398,0.189780130982399,0.0,0.5301497578620911,0.0,0.0,1.0,11.0,1.0,1.0,0.0729166641831398,0.1587410569190979,-4.306671142578125
SBRDVJFCXCUKJV-UHFFFAOYSA-N,SBRDVJFCXCUKJV,CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC2=NCCCCC2)c1,geom_drugs,True,batch1,-4.918057441711426,0.2502582371234894,3.440754175186157,3.4122235774993896,0.9021641612052916,1.147125482559204,1.0,1.0,0.6521739363670349,0.0,2.227148056030273,0.0,0.0,6.305447578430176,0.4135043621063232,0.0,0.7714206576347351,0.0,0.0,17.0,25.0,2.0,1.0,0.0118000004440546,0.1325805783271789,-4.918057441711426
SBRVHRFSLWSCHQ-UVTDQMKNSA-N,SBRVHRFSLWSCHQ,O=C1N=C(N2CCCC2)S/C1=C\c1cn[nH]c1-c1ccccc1,geom_drugs,True,batch1,-4.995232582092285,0.2543061673641205,3.925719976425171,3.597333669662476,2.630364179611206,1.0155985355377195,1.0,0.7976417541503906,0.52173912525177,0.0,2.4123051166534424,0.0,0.0,2.3032822608947754,0.7258320450782776,0.0,0.4087746143341064,0.0,0.0,2.0,16.0,3.0,1.0,0.0135000003501772,0.1604366600513458,-4.995232582092285
SBUJZZRVSMMSRJ-UHFFFAOYSA-N,SBUJZZRVSMMSRJ,COc1ccc(CN2CCN(c3ccccc3)CC2)c(C)c1C,geom_drugs,True,batch1,-5.749988555908203,0.2694830298423767,2.9257516860961914,4.027307033538818,3.213447570800781,1.1188530921936035,1.0,1.0,0.5652173757553101,0.0,2.3000948429107666,0.0,0.042174432426691,4.169139862060547,0.0,0.1066731289029121,0.3340912461280823,0.0,0.0,4.0,26.0,2.0,2.0,0.0,0.1268152445554733,-5.749988555908203
SBWKGVAFLBYPCG-LBPRGKRZSA-N,SBWKGVAFLBYPCG,CC(C)C[C@H](N)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1,geom_drugs,True,batch1,-5.018257141113281,0.2992048859596252,0.8065265417098999,1.3322343826293943,3.416551113128662,1.1158709526062012,1.0,0.6719930768013,0.6086956262588501,1.0,1.964285373687744,0.0,0.1303656250238418,4.029704570770264,0.5845773220062256,0.1548482179641723,1.0,0.0,0.0,7.0,13.0,6.0,3.0,0.5673333406448364,0.1448335796594619,-5.018257141113281
SBXKTIHLCIHDHX-UHFFFAOYSA-N,SBXKTIHLCIHDHX,CCNc1nc(NCC)nc(Oc2ccc(C(=O)OC)cc2)n1,geom_drugs,True,batch1,-4.534584999084473,0.2523775994777679,1.6630327701568604,2.9813740253448486,2.61558198928833,1.0288459062576294,1.0,0.7676295638084412,0.695652186870575,1.0,2.034554004669189,0.0,0.0200427062809467,1.3451406955718994,0.9011636972427368,0.0473700910806655,0.8480083346366882,0.0,0.0,2.0,13.0,7.0,3.0,0.5579583048820496,1.0,-4.534584999084473
SCDXRVSGIAKNJZ-UHFFFAOYSA-N,SCDXRVSGIAKNJZ,Cc1ccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1,geom_drugs,True,batch1,-5.569395542144775,0.264863520860672,2.1675164699554443,1.1662046909332275,2.0985970497131348,1.091670274734497,1.0,1.0,0.739130437374115,0.0,2.263224840164185,0.0,0.0309656299650669,4.987241744995117,0.1967293173074722,0.1376319527626037,0.4390580654144287,0.0,0.0,6.0,23.0,4.0,1.0,0.0,0.1486051082611084,-5.569395542144775
SCIKHSSCGNWPCW-UHFFFAOYSA-N,SCIKHSSCGNWPCW,Cc1onc(-c2c(Cl)cccc2Cl)c1/C(N)=N/OC(=O)N(C)C,geom_drugs,True,batch1,-3.9025967121124254,0.2111697047948837,4.5714874267578125,4.821637630462647,0.8297271728515625,1.0408315658569336,0.8467174172401428,0.5244695544242859,0.4347825944423675,1.0,1.923813819885254,0.0,0.0151697238907217,2.0040700435638428,0.1285372972488403,0.0433805398643016,0.7034448981285095,0.0,0.0,5.0,11.0,5.0,2.0,0.4041666686534881,0.3851194977760315,-3.9025967121124254
SCNLBENVNUGTGE-DEDYPNTBSA-N,SCNLBENVNUGTGE,C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1,geom_drugs,True,batch1,-4.060027599334717,0.2511478066444397,3.296824216842652,4.387446880340576,2.6691930294036865,1.081892490386963,1.0,0.7716982960700989,0.52173912525177,0.0,2.1432418823242188,0.0,0.0,3.3141086101531982,0.4725070893764496,0.0,0.5112264752388,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1891771256923675,-4.060027599334717
SCOIWXYHKHRONI-UHFFFAOYSA-N,SCOIWXYHKHRONI,COc1ccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)cc1,geom_drugs,True,batch1,-5.169617176055908,0.2407153844833374,4.546743392944336,5.308717250823975,3.3807733058929443,1.1034839153289795,1.0,1.0,0.52173912525177,1.0,2.068359851837158,0.0,0.0,6.607730865478516,0.0990442037582397,0.0,0.3221131265163421,0.0,0.0,4.0,24.0,1.0,0.0,0.0,0.1493994444608688,-5.169617176055908
SCPUBMWERIKXPO-UHFFFAOYSA-N,SCPUBMWERIKXPO,CCCN1CCN(C(=O)C(NC(=O)c2ccco2)C(C)C)CC1,geom_drugs,True,batch1,-6.136143207550049,0.2599303126335144,0.3880133926868438,1.987449288368225,3.0616841316223145,1.1297204494476318,1.0,1.0,0.695652186870575,0.0,2.120234251022339,0.0,0.0211969390511512,5.353793144226074,0.2531070113182068,0.1351938992738723,0.1880449652671814,0.0,0.0,9.0,28.0,5.0,4.0,0.080416664481163,0.503236711025238,-6.136143207550049
SCSHQLZKMACATD-UHFFFAOYSA-N,SCSHQLZKMACATD,CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2Cc1ccccc1,geom_drugs,True,batch1,-6.191460132598877,0.2422240227460861,3.261180639266968,4.082359790802002,1.750120997428894,1.0499497652053833,1.0,1.0,0.6086956262588501,1.0,1.887672543525696,0.0,0.0,4.657249450683594,0.3182556927204132,0.0,0.7685893177986145,0.0,0.0,9.0,25.0,2.0,2.0,0.1342500001192093,0.4386898577213287,-6.191460132598877
SCSVRNHOICUGEX-UHFFFAOYSA-N,SCSVRNHOICUGEX,O=C(c1cccs1)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1,geom_drugs,True,batch1,-6.079677581787109,0.3053972125053406,3.510007619857788,2.839916229248047,1.8724335432052608,1.0350106954574585,1.0,1.0,0.6086956262588501,0.0,2.29121208190918,0.0,0.1164748594164848,3.46333384513855,0.7580811381340027,0.1185116991400718,0.3520796298980713,0.0,0.0,7.0,21.0,3.0,2.0,0.0557500012218952,0.1609651297330856,-6.079677581787109
SCTSSAKKVILHNG-UHFFFAOYSA-N,SCTSSAKKVILHNG,Cc1cc(=O)oc2c(CN3CCN(CCO)CC3)c(O)ccc12,geom_drugs,True,batch1,-5.254067897796631,0.258169025182724,4.140225887298584,3.4152133464813232,0.1952328085899353,1.051584243774414,1.0,1.0,0.5652173757553101,2.0,1.840687274932861,0.0,0.0578147768974304,3.975353956222534,0.6237557530403137,0.0671909004449844,1.0,1.0,0.9357158541679382,9.0,23.0,4.0,3.0,0.1905555576086044,0.1521775871515274,-5.254067897796631
SDKQRZPAUAAOQK-UHFFFAOYSA-N,SDKQRZPAUAAOQK,COc1ccc(NC2CS(=O)(=O)CC2NCc2ccco2)cc1,geom_drugs,True,batch1,-5.211831569671631,0.295559674501419,3.511728286743164,2.07448410987854,0.6808487176895142,1.0576918125152588,1.0,0.9711086750030518,0.52173912525177,1.0,1.90395987033844,0.0,0.1192381903529167,3.733766794204712,0.9459214210510254,0.1280409097671508,0.6327196955680847,2.0,1.878356575965881,14.0,19.0,2.0,4.0,0.1142777800559997,0.0922878012061119,-5.211831569671631
SDMKNIWYWRGHEQ-UHFFFAOYSA-N,SDMKNIWYWRGHEQ,COc1cc(NC(=S)N2c3ccccc3CC2C)cc(OC)c1,geom_drugs,True,batch1,-4.963974952697754,0.218143492937088,5.008676052093506,5.911293029785156,3.226517915725708,1.0723727941513062,0.9069556593894958,0.8454599976539612,0.4347825944423675,1.0,2.086493492126465,0.0,0.0,5.6685791015625,0.1078193038702011,0.0,0.4498800039291382,0.0,0.0,3.0,15.0,1.0,0.0,0.0,0.1821397542953491,-4.963974952697754
SDOXQIJVULDNJQ-UHFFFAOYSA-N,SDOXQIJVULDNJQ,CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1,geom_drugs,True,batch1,-5.40687370300293,0.2407299578189849,3.723865985870361,4.731050491333008,2.2039990425109863,1.0828100442886353,1.0,0.949233889579773,0.52173912525177,2.0,1.9207496643066408,0.0,0.0213433168828487,2.7045586109161377,0.0,0.0453881658613681,0.8230413794517517,0.0,0.0,4.0,20.0,3.0,1.0,0.0,0.3063078820705414,-5.40687370300293
SDRFDCCLQHBOMS-UHFFFAOYSA-N,SDRFDCCLQHBOMS,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(Br)cc1,geom_drugs,True,batch1,-5.022122859954834,0.241178497672081,3.449428081512451,3.930274248123169,1.98311460018158,1.0806595087051392,1.0,1.0,0.6086956262588501,1.0,2.0942718982696533,0.0,0.0,5.830459117889404,0.382066547870636,0.0,0.7140171527862549,0.0,0.0,5.0,25.0,3.0,2.0,0.0,0.085447609424591,-5.022122859954834
SDWNLNMPMNGYQA-UHFFFAOYSA-N,SDWNLNMPMNGYQA,CN(C(=S)SCC(=O)N1CCC(C(N)=O)CC1)C1CCCCC1,geom_drugs,True,batch1,-6.755406856536865,0.2300910353660583,0.5775283575057983,2.1459972858428955,3.1433675289154053,1.1884444952011108,1.0,1.0,0.6521739363670349,2.0,1.8649805784225464,0.0,0.0,0.9924294352531432,0.8637627959251404,0.0,1.0,0.0,0.0,13.0,23.0,3.0,2.0,0.0663999989628791,0.1967906355857849,-6.755406856536865
SDXFFWFJAXYDCS-UHFFFAOYSA-N,SDXFFWFJAXYDCS,Cc1ccccc1CSCC(=O)c1c(N)n(C)c(=O)n(C)c1=O,geom_drugs,True,batch1,-5.452700138092041,0.2517115175724029,2.957603693008423,4.000560283660889,2.821743488311768,1.063713312149048,1.0,1.0,0.5652173757553101,0.0,2.102886915206909,0.0,6.598472100449726e-05,7.995195388793945,0.0,0.0414003878831863,0.9922763109207152,0.0,0.0,3.0,21.0,1.0,1.0,0.0752499997615814,0.1599277406930923,-5.452700138092041
SEMBABNNFURFAZ-UHFFFAOYSA-O,SEMBABNNFURFAZ,Cc1ccc(OCCCC[NH+]2CCc3ccccc3C2)c(C)c1,geom_drugs,True,batch1,-5.475180625915527,0.2635839283466339,2.4051034450531006,3.73630428314209,3.13348126411438,1.144974946975708,1.0,1.0,0.6521739363670349,0.0,2.218686580657959,0.0,0.029581869021058,5.027317523956299,0.0,0.1363303810358047,0.9039941430091858,0.0,0.0,13.0,30.0,2.0,1.0,0.0,0.1513491719961166,-5.475180625915527
SEMLPCMAHIOFQO-UHFFFAOYSA-N,SEMLPCMAHIOFQO,CN(C)C1=NP(N(C)C)(N(C)C)=NC(c2ccccc2)=C1C#N,geom_drugs,True,batch1,-4.02000617980957,0.1704929918050766,5.241777420043945,5.416092395782471,1.140555500984192,1.1211469173431396,0.7198113203048706,0.7198113203048706,0.3478260934352875,1.0,2.016737937927246,0.0,0.0001370226382277,8.238031387329102,0.2486342936754226,0.1561750620603561,0.2355510592460632,0.0,0.0,2.0,13.0,0.0,0.0,0.0,0.1356284320354461,-4.02000617980957
SEQHMFBIYJGHBY-UHFFFAOYSA-N,SEQHMFBIYJGHBY,C=C(C)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N,geom_drugs,True,batch1,-6.004508018493652,0.2511123716831207,3.598798990249634,3.8713362216949454,1.575719714164734,1.0833548307418823,1.0,0.7716982960700989,0.5652173757553101,0.0,2.137882947921753,0.0,0.0,2.740757942199707,0.0,0.0,0.5789815187454224,0.0,0.0,6.0,15.0,4.0,2.0,0.2325714230537414,0.1812473237514495,-6.004508018493652
SEROCMLGXJQTCL-UHFFFAOYSA-N,SEROCMLGXJQTCL,COc1ccccc1N1CCN(CC(=O)Nc2nccs2)CC1,geom_drugs,True,batch1,-6.430822372436523,0.2884291410446167,2.296039581298828,2.392174005508423,1.5544341802597046,1.0660358667373655,1.0,1.0,0.695652186870575,1.0,2.0783212184906006,0.0,0.1040580347180366,3.082515001296997,0.6311426162719727,0.1044177263975143,1.0,1.0,0.4105022549629211,12.0,29.0,3.0,3.0,0.0,0.1752251386642456,-6.430822372436523
SETQCOHZFWGFLD-UHFFFAOYSA-O,SETQCOHZFWGFLD,COc1ccc(C[NH2+]CCSc2nnnn2C)c(OC)c1OC,geom_drugs,True,batch1,-5.228497505187988,0.2289719581604004,3.657279253005981,4.374369621276856,2.0428109169006348,1.089433670043945,0.9235756993293762,0.4766512811183929,0.4347825944423675,1.0,1.8784313201904297,0.0,0.0157836582511663,5.709087371826172,0.0,0.1523228138685226,0.4531096518039703,0.0,0.0,5.0,10.0,5.0,2.0,0.2906250059604645,0.2275298982858657,-5.228497505187988
SEUBULKBJSPKHQ-UHFFFAOYSA-N,SEUBULKBJSPKHQ,O=C(NNC1=Nc2ccccc2SC1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,-6.064373016357422,0.2491858452558517,4.332273483276367,5.643556118011475,3.074375867843628,0.9723297357559204,1.0,0.7457547783851624,0.52173912525177,1.0,2.085395812988281,0.0,0.0,7.10734748840332,0.030314914882183,0.0,0.2829212844371795,0.0,0.0,8.0,14.0,3.0,1.0,0.2616428434848785,0.1460429579019546,-6.064373016357422
SEUFZHDJHQHDNH-UHFFFAOYSA-N,SEUFZHDJHQHDNH,COC(=O)c1ccc(NC(=S)NCCc2ccccc2C)cc1,geom_drugs,True,batch1,-3.836040735244751,0.2711988389492035,2.809722661972046,4.416154861450195,2.3080408573150635,1.0874838829040527,1.0,0.7676295638084412,0.6086956262588501,0.0,2.108668804168701,0.0,0.04484723508358,2.7767674922943115,0.6263684034347534,0.0469012074172496,0.7281744480133057,0.0,0.0,4.0,13.0,4.0,3.0,0.0,0.1892155408859253,-3.836040735244751
SEVZRMKMZKJXIA-UHFFFAOYSA-N,SEVZRMKMZKJXIA,CCN(CCNC(=O)c1ccc(C#N)cc1)c1cccc(C)c1,geom_drugs,True,batch1,-5.32330322265625,0.2411908209323883,4.6173505783081055,3.3337502479553223,1.5723158121109009,1.080172061920166,1.0,1.0,0.52173912525177,1.0,2.0078318119049072,0.0,0.0,5.261191368103027,0.8374435901641846,0.0,0.2437575310468673,1.0,0.9625192284584044,9.0,22.0,2.0,2.0,0.0,0.2067548930644989,-5.32330322265625
SEXFOLJQXDYHIX-UHFFFAOYSA-N,SEXFOLJQXDYHIX,O=S(=O)(c1ccc(NCc2ccc(F)cc2)nc1)N1CCCC1,geom_drugs,True,batch1,-5.045920848846436,0.2530638575553894,3.238161325454712,2.750937223434448,0.8875198364257812,1.0336344242095947,1.0,0.9232904314994812,0.6086956262588501,0.0,2.364142656326294,0.0,0.0,2.793731212615967,0.0,0.0,0.6283438205718994,0.0,0.0,12.0,19.0,4.0,0.0,0.0306666661053895,0.2054654955863952,-5.045920848846436
SFABKXMJNILINE-UHFFFAOYSA-N,SFABKXMJNILINE,CN(C)S(=O)(=O)N(CCN1CCOCC1)Cc1ccccc1F,geom_drugs,True,batch1,-3.4877169132232666,0.2434415221214294,4.022555828094482,4.380697727203369,1.2490689754486084,1.1122007369995115,1.0,0.8017104268074036,0.52173912525177,1.0,1.6888868808746338,0.0,0.0063420054502785,6.250028133392334,0.0900868996977806,0.1298020184040069,1.0,0.0,0.0,8.0,18.0,4.0,0.0,0.0,0.2161056995391845,-3.4877169132232666
SFCJAXKHIYXCGG-UHFFFAOYSA-N,SFCJAXKHIYXCGG,CCN1C(c2ccccc2)C(C)C(=O)C(C)C1c1ccccc1,geom_drugs,True,batch1,-5.009990215301514,0.2493605762720108,3.922565937042236,4.196108818054199,1.14238440990448,1.1146667003631592,1.0,1.0,0.52173912525177,1.0,2.068314552307129,0.0,0.0195669028908014,5.024794578552246,0.1365949809551239,0.0899681448936462,0.2925850450992584,0.0,0.0,7.0,24.0,1.0,1.0,0.0,0.1839109659194946,-5.009990215301514
SFISXSOEMZXFOK-UHFFFAOYSA-O,SFISXSOEMZXFOK,COc1cccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)c1,geom_drugs,True,batch1,-5.217071056365967,0.270311951637268,3.831584692001343,5.126048564910889,3.0472803115844727,1.0908674001693726,1.0,0.9970521926879884,0.52173912525177,0.0,2.26032829284668,0.0,0.0430367439985275,4.570220947265625,0.0,0.137631207704544,0.0650443285703659,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.0866760313510894,-5.217071056365967
SFMNUAWELJDMDE-UHFFFAOYSA-N,SFMNUAWELJDMDE,CN(C)c1ccc(C(=O)C(O)c2ccc(C(C)(C)C)cc2)cc1,geom_drugs,True,batch1,-5.654317378997803,0.2404703050851822,3.896660089492798,5.212310314178467,2.6305482387542725,1.1218924522399902,1.0,1.0,0.47826087474823,1.0,1.9187065362930296,0.0,0.0,3.417127847671509,0.7607570886611938,0.0,1.0,0.0,0.0,9.0,24.0,0.0,1.0,0.0,0.1803506761789322,-5.654317378997803
SFNQOGDRQDZZFF-UHFFFAOYSA-N,SFNQOGDRQDZZFF,CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(OC)cc1,geom_drugs,True,batch1,-5.457775115966797,0.2416728883981704,3.9634640216827393,4.599691867828369,1.8032119274139404,1.0639712810516355,1.0,0.8195165395736694,0.52173912525177,1.0,1.7693160772323608,0.0,0.0,3.732430219650269,0.3465265929698944,0.0,0.822260856628418,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.4393884837627411,-5.457775115966797
SFPMCNGQOVTBMP-UHFFFAOYSA-O,SFPMCNGQOVTBMP,CC12CCC(C(=O)N(CC(O)C[NH+]3CCCCC3)C1=O)C2(C)C,geom_drugs,True,batch1,-7.915991306304932,0.245823472738266,1.6210706233978271,2.8035755157470703,3.151409387588501,1.1482723951339722,1.0,1.0,0.739130437374115,1.0,1.5920624732971191,0.0,0.0123829739168286,5.807201862335205,0.2663692533969879,0.1354828476905822,0.4815047085285187,0.0,0.0,13.0,34.0,4.0,1.0,0.0273333340883255,0.2333330810070037,-7.915991306304932
SFPOZDNMRSUUFC-UHFFFAOYSA-N,SFPOZDNMRSUUFC,O=C(Cc1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.888519287109375,0.2593399584293365,1.1082016229629517,2.507941722869873,2.7651493549346924,1.10982084274292,1.0,1.0,0.6521739363670349,0.0,2.412781476974488,0.0,0.0193770825862884,5.414896488189697,0.0,0.1321159452199936,0.1570167541503906,0.0,0.0,3.0,25.0,3.0,1.0,0.0,0.1292300820350647,-5.888519287109375
SFSHJGNPSPVNDM-UHFFFAOYSA-N,SFSHJGNPSPVNDM,COc1ccc2cc3c(N)c(C(=O)N4CCCC4)sc3nc2c1,geom_drugs,True,batch1,-6.496009826660156,0.2999723851680755,2.3261706829071045,1.6313178539276123,2.6242921352386475,1.0133047103881836,1.0,1.0,0.695652186870575,1.0,1.754643797874451,0.0,0.1232897043228149,4.3642096519470215,0.3256551325321197,0.1730158030986786,0.34117391705513,0.0,0.0,4.0,19.0,4.0,1.0,0.1126666665077209,0.1809377670288086,-6.496009826660156
SFWQETYUUJQLEE-UHFFFAOYSA-N,SFWQETYUUJQLEE,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCOC,geom_drugs,True,batch1,-4.349409103393555,0.1945632547140121,4.707958221435547,5.133868217468262,1.3152542114257812,1.0482007265090942,0.7690408825874329,0.6460495591163635,0.3913043439388275,0.0,2.1759164333343506,0.0,0.0,5.760054588317871,0.0,0.0,0.4710839688777923,0.0,0.0,4.0,11.0,2.0,1.0,0.0156666673719882,0.4166784584522247,-4.349409103393555
SFYXYBQQURHMSV-UHFFFAOYSA-N,SFYXYBQQURHMSV,Cc1nc(NC(=S)NC(=O)COc2ccc(Cl)cc2)ccc1Br,geom_drugs,True,batch1,-4.244126319885254,0.2192630767822265,4.898217678070068,5.611797332763672,2.470163106918335,1.075211524963379,0.9117599725723268,0.6752660274505615,0.4347825944423675,1.0,1.9572219848632808,0.0,0.0,7.587376594543457,0.0,0.0,0.5404248237609863,0.0,0.0,4.0,11.0,2.0,0.0,0.0216666664928197,0.19490846991539,-4.244126319885254
SGAHDWZOTYOSNZ-UHFFFAOYSA-O,SGAHDWZOTYOSNZ,O=C(CN1CC[NH+](c2ccc(F)cc2)CC1)NCc1cccs1,geom_drugs,True,batch1,-6.469606876373291,0.2574465572834015,2.678919553756714,3.4113082885742188,1.5931388139724731,1.0805448293685913,1.0,1.0,0.6521739363670349,1.0,1.9418632984161377,0.0,0.0361447967588901,4.74449634552002,0.183049663901329,0.131242573261261,0.2014045566320419,0.0,0.0,3.0,28.0,2.0,3.0,0.0,0.1914132982492447,-6.469606876373291
SGIIYAZGAFCUKR-UHFFFAOYSA-N,SGIIYAZGAFCUKR,O=C(CN1CCCCC1)Nc1cccc(Oc2ccccc2)c1,geom_drugs,True,batch1,-5.878501892089844,0.2541695833206177,1.7244932651519775,2.1231579780578613,3.049912691116333,1.0657777786254885,1.0,1.0,0.6521739363670349,2.0,1.9070374965667725,0.0,0.0501288287341594,5.2342023849487305,0.3282988965511322,0.1410466879606247,1.0,0.0,0.0,3.0,19.0,3.0,2.0,0.0,0.1406982094049453,-5.878501892089844
SGMSXDRMGISJNH-MHWRWJLKSA-N,SGMSXDRMGISJNH,O=c1[nH]c(=S)n(C2CCCCC2)c(O)c1/C=N/N1CCOCC1,geom_drugs,True,batch1,-6.664762020111084,0.2414215803146362,1.1777958869934082,2.795300245285034,2.884774684906006,1.0717992782592771,1.0,0.9192217588424684,0.695652186870575,1.0,2.0077357292175293,0.0,0.0,3.710975646972656,0.0,0.0,0.1481931060552597,0.0,0.0,7.0,17.0,6.0,2.0,0.3264285624027252,0.2670985460281372,-6.664762020111084
SGNXNTLTFPXHQK-UHFFFAOYSA-N,SGNXNTLTFPXHQK,O=C1C(Cc2c[nH]c3ccccc23)NC(=S)N1C1CCCCC1,geom_drugs,True,batch1,-6.881999969482422,0.2214870005846023,1.668404221534729,3.183796167373657,2.87075138092041,1.0696487426757812,1.0,1.0,0.782608687877655,3.0,1.62648606300354,0.0,0.0,3.814398050308228,0.2559767961502075,0.0,0.5963592529296875,0.0,0.0,4.0,22.0,4.0,2.0,0.0,0.3156817555427551,-6.881999969482422
SGPDNVUUSJJXFT-UHFFFAOYSA-N,SGPDNVUUSJJXFT,CN(C)CCCN=Cc1c(O)n(Cc2ccco2)c(=O)[nH]c1=O,geom_drugs,True,batch1,-6.685839653015137,0.2642720639705658,2.595498323440552,3.2761571407318115,1.9175535440444944,1.0380789041519165,1.0,0.8932783007621765,0.695652186870575,1.0,1.8983782529830933,0.0,0.047691024839878,4.152679443359375,0.4546922147274017,0.0598381012678146,1.0,0.0,0.0,6.0,16.0,6.0,3.0,0.5478749871253967,0.1435341536998748,-6.685839653015137
SGUDOLPTULDWPK-UHFFFAOYSA-N,SGUDOLPTULDWPK,Cc1cc(C2=NNC(=NC3CC3)SC2)c(C)n1-c1ccccc1,geom_drugs,True,batch1,-5.603894710540772,0.2413497567176818,2.9650919437408447,3.661636352539064,1.8222665786743164,1.0742652416229248,1.0,1.0,0.695652186870575,1.0,2.0209195613861084,0.0,0.0,0.6654500961303711,0.9836940169334412,0.0,1.0,1.0,0.9627196788787842,3.0,20.0,4.0,2.0,0.0,0.2464557141065597,-5.603894710540772
SHBZJENVKBMZAP-UHFFFAOYSA-N,SHBZJENVKBMZAP,CC1Cc2ccccc2N1CC(=O)NC(=O)NC1CCCCC1,geom_drugs,True,batch1,-6.033220291137695,0.2310171723365783,4.477968692779541,4.93792200088501,3.2555902004241943,1.0925878286361694,1.0,1.0,0.47826087474823,2.0,1.7443933486938477,0.0,0.0002370091533521,7.455251693725586,0.0,0.0438284091651439,0.1600009351968765,0.0,0.0,3.0,22.0,1.0,2.0,0.0048000002279877,0.1454324573278427,-6.033220291137695
SHFSYRGBXUYCKE-UHFFFAOYSA-O,SHFSYRGBXUYCKE,c1ccc(-c2ccccc2OCCCC[NH+]2CCCCC2)cc1,geom_drugs,True,batch1,-4.131577491760254,0.2404654771089553,4.4935503005981445,5.763648986816406,2.781767606735229,1.1446881294250488,1.0,0.9670400023460388,0.52173912525177,1.0,1.883321762084961,0.0,0.0004255510866641,7.638417243957519,0.0,0.1171744540333747,0.3227270543575287,0.0,0.0,3.0,17.0,1.0,1.0,0.0,0.2152014374732971,-4.131577491760254
SHJMPVGPSBTTPT-UHFFFAOYSA-N,SHJMPVGPSBTTPT,Cc1cc(C(=O)NC2CCCN(Cc3ccccc3F)C2)n[nH]1,geom_drugs,True,batch1,-6.638100624084473,0.2962483763694763,3.919079303741455,4.63044548034668,2.9151110649108887,1.0466523170471191,1.0,1.0,0.5652173757553101,2.0,1.934927582740784,0.0,0.1419407129287719,2.969761848449707,0.6145541071891785,0.1438342928886413,1.0,0.0,0.0,4.0,22.0,1.0,2.0,0.003400000045076,0.159469723701477,-6.638100624084473
SHLFHKUQXZDDCX-UHFFFAOYSA-N,SHLFHKUQXZDDCX,CC(C)(C)CN1CCN(CCCc2ccccc2)C(CCO)C1,geom_drugs,True,batch1,-5.5701398849487305,0.2409520596265792,3.3084957599639893,4.500698566436768,2.5722007751464844,1.221562743186951,1.0,1.0,0.5652173757553101,1.0,1.996795654296875,0.0,0.0020326401572674,6.608311653137207,0.0,0.0741900205612182,0.7304390668869019,0.0,0.0,6.0,27.0,1.0,0.0,0.0,0.0804784893989563,-5.5701398849487305
SHROANCCKWVCHN-UHFFFAOYSA-O,SHROANCCKWVCHN,CC(C)CCC(CC[NH+]1CCOCC1)c1ccc2c(c1)OCO2,geom_drugs,True,batch1,-4.565844535827637,0.2470053732395172,4.523407936096191,4.948172569274902,1.2464216947555542,1.1585090160369873,1.0,1.0,0.3913043439388275,1.0,1.889137864112854,0.0,0.0151336072012782,5.594456195831299,0.0,0.126902624964714,1.0,0.0,0.0,6.0,22.0,0.0,1.0,0.0,0.1492768824100494,-4.565844535827637
SHSNAHBZFLWRPN-UHFFFAOYSA-N,SHSNAHBZFLWRPN,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccccc1F,geom_drugs,True,batch1,-5.226139545440674,0.2525529563426971,3.7818336486816406,4.603636264801025,3.4109015464782715,0.9534623622894288,1.0,0.7457547783851624,0.5652173757553101,1.0,1.894603252410889,0.0,0.0002218934387201,7.53556489944458,0.0,0.0487580448389053,0.5973751544952393,0.0,0.0,4.0,14.0,5.0,1.0,0.5692856907844543,0.3308818340301513,-5.226139545440674
SHWWLGCEVAESST-UHFFFAOYSA-N,SHWWLGCEVAESST,N#Cc1c(NCCCO)nc(-c2ccccc2)c2c1CCCC2,geom_drugs,True,batch1,-5.4983811378479,0.2104731649160385,4.589115619659424,4.937051773071289,1.0617375373840332,1.0609605312347412,0.9547739028930664,0.8932783007621765,0.47826087474823,3.0,1.8256237506866453,0.0,0.0,8.011141777038574,0.0014871953753754,0.0,1.0,0.0,0.0,3.0,16.0,1.0,0.0,0.0372500009834766,0.2610906362533569,-5.4983811378479
SILHECPPOKQRBA-SXGWCWSVSA-N,SILHECPPOKQRBA,CC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,geom_drugs,True,batch1,-4.369307994842529,0.2502095997333526,4.213707447052002,5.19638729095459,1.910176157951355,1.1556415557861328,1.0,1.0,0.3913043439388275,0.0,2.4239206314086914,0.0,0.0,3.957000494003296,0.0,0.0,0.4270668029785156,0.0,0.0,3.0,25.0,1.0,1.0,0.0,0.1228166446089744,-4.369307994842529
SILRXERXOYEGDE-UHFFFAOYSA-N,SILRXERXOYEGDE,N/C(=N\OC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccncc1,geom_drugs,True,batch1,-5.9121294021606445,0.2517852187156677,1.09492826461792,2.76419734954834,2.763312816619873,1.0267239809036257,1.0,0.9289505481719972,0.695652186870575,1.0,1.9433214664459229,0.0,0.0184190887957811,2.195737361907959,0.213527113199234,0.0474022924900054,0.6200417876243591,0.0,0.0,4.0,15.0,5.0,3.0,0.3722222149372101,0.2323020547628402,-5.9121294021606445
SIMKOIOOBVQLGV-DJKKODMXSA-N,SIMKOIOOBVQLGV,CC(C)(C)c1cc(/C=N/OCC(=O)NN)cc(C(C)(C)C)c1O,geom_drugs,True,batch1,-4.931098461151123,0.2203960567712783,3.906118869781494,4.566154003143311,1.5524909496307373,1.1443440914154053,0.9204791188240052,0.5722878575325012,0.47826087474823,1.0,1.7894953489303589,0.0,0.0,8.040220260620117,0.2732687294483185,0.0,0.5811954140663147,0.0,0.0,1.0,11.0,5.0,1.0,0.5130555629730225,0.237897053360939,-4.931098461151123
SIRWCSKPXZZZGI-UHFFFAOYSA-N,SIRWCSKPXZZZGI,Cc1cccc(OCCCC(=O)Nc2ccc(N(C)C)cc2)c1,geom_drugs,True,batch1,-5.125421524047852,0.240709438920021,3.763525247573853,3.65425443649292,1.6865723133087158,1.1038566827774048,1.0,0.9232904314994812,0.52173912525177,1.0,2.0315704345703125,0.0,0.0,3.092111110687256,0.6663485765457153,0.0,0.3748903572559356,0.0,0.0,5.0,19.0,3.0,3.0,0.0,0.1567382514476776,-5.125421524047852
SISRCJJMJBGMIL-UHFFFAOYSA-N,SISRCJJMJBGMIL,Cc1ccc(C)c(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1,geom_drugs,True,batch1,-5.738326549530029,0.2775180637836456,2.502202033996582,2.817439556121826,1.5573455095291138,1.0397419929504397,1.0,1.0,0.695652186870575,0.0,2.22334361076355,0.0,0.0551037490367889,2.984048128128052,0.0,0.1114999055862426,0.568434476852417,0.0,0.0,4.0,27.0,3.0,0.0,0.0209166668355464,0.158878818154335,-5.738326549530029
SIUIHTJFASAEGO-UHFFFAOYSA-N,SIUIHTJFASAEGO,O=C(C1CCCO1)N1CCN(C(=S)Nc2cccc(Cl)c2)CC1,geom_drugs,True,batch1,-5.805490970611572,0.2508309781551361,3.972358226776123,4.94479513168335,3.3834385871887207,1.096745491027832,1.0,1.0,0.5652173757553101,0.0,2.1500449180603027,0.0,0.0,2.515608787536621,0.838788628578186,0.0,1.0,0.0,0.0,4.0,23.0,4.0,2.0,0.0,0.1250994503498077,-5.805490970611572
SIVXBEYJRWTZEZ-CMDGGOBGSA-N,SIVXBEYJRWTZEZ,O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1cccnc1,geom_drugs,True,batch1,-5.041710376739502,0.244582712650299,0.4698073267936706,1.5534127950668335,3.158302068710327,1.0122150182724,1.0,0.5682191252708435,0.5652173757553101,1.0,1.9987950325012207,0.0,0.0,4.509615421295166,0.2977027893066406,0.0,1.0,0.0,0.0,3.0,9.0,5.0,3.0,0.321111112833023,0.1931769102811813,-5.041710376739502
SIWDEKCLTREJAU-UHFFFAOYSA-N,SIWDEKCLTREJAU,CCOC(=O)C1=C(C)Nc2nc(=S)[nH]n2C1c1ccc(Cl)cc1,geom_drugs,True,batch1,-3.4985251426696777,0.1839121431112289,4.974971294403076,4.635915279388428,0.542772114276886,1.0387096405029297,0.7064191699028015,0.3209904432296753,0.3913043439388275,1.0,2.0085246562957764,0.0,0.0322901308536529,4.423398494720459,0.4889679253101349,0.0469431690871715,0.867440938949585,0.0,0.0,2.0,5.0,4.0,2.0,0.1326666623353958,0.1400631219148636,-3.4985251426696777
SIZRILDZWSFJEO-LICLKQGHSA-N,SIZRILDZWSFJEO,CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c(O)c1,geom_drugs,True,batch1,-5.926624298095703,0.2321885824203491,0.7660939693450928,2.200057983398437,3.2840702533721924,1.0507526397705078,1.0,0.8195165395736694,0.6521739363670349,2.0,1.841658115386963,0.0,0.0,1.8324642181396484,0.8603067994117737,0.0,0.5053806304931641,0.0,0.0,11.0,14.0,6.0,2.0,0.4801428616046905,0.3027501404285431,-5.926624298095703
SJBXKSNDHHGLFN-UHFFFAOYSA-N,SJBXKSNDHHGLFN,CCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(CCCO)C3,geom_drugs,True,batch1,-3.249743938446045,0.2609507739543915,4.267307281494141,4.820009231567383,1.3935354948043823,1.0662939548492432,1.0,0.8495286703109741,0.52173912525177,1.0,1.914279580116272,0.0,0.043014045804739,4.793908596038818,0.2151366770267486,0.081179492175579,0.1950560063123703,1.0,0.9968934655189514,9.0,18.0,4.0,3.0,0.0388000011444091,0.2091444879770279,-3.249743938446045
SJLKEQUQOVXRQZ-UHFFFAOYSA-N,SJLKEQUQOVXRQZ,O=C(NCCN1CCOCC1)c1ccccc1-c1ccccc1,geom_drugs,True,batch1,-3.8090157508850098,0.2414552718400955,3.3973848819732666,4.540863513946533,2.4214651584625244,1.0706809759140017,1.0,0.8276538848876953,0.47826087474823,1.0,1.891578197479248,0.0,0.0,4.768681049346924,0.2144621908664703,0.0,0.2960895895957947,0.0,0.0,7.0,19.0,4.0,2.0,0.0,0.1320756524801254,-3.8090157508850098
SJNWHWAKVAFGNY-UHFFFAOYSA-N,SJNWHWAKVAFGNY,CCc1cccc(C)c1NC(=O)CN(C)Cc1cccc(F)c1,geom_drugs,True,batch1,-5.10316276550293,0.2409249097108841,0.8389620184898376,2.4453582763671875,2.777995347976685,1.0918710231781006,1.0,1.0,0.739130437374115,1.0,1.8876211643219,0.0,0.0,3.2753236293792725,0.4509904384613037,0.0,0.8234478235244751,0.0,0.0,13.0,27.0,3.0,1.0,0.0,0.2446289211511612,-5.10316276550293
SJQXTZQXFXMIQD-UHFFFAOYSA-N,SJQXTZQXFXMIQD,CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccccc2)C1,geom_drugs,True,batch1,-6.378567695617676,0.2415343225002288,3.2776596546173096,4.313147068023682,2.751561403274536,1.0883727073669434,1.0,0.9711086750030518,0.5652173757553101,1.0,1.7359671592712402,0.0,0.0011915183858945,7.257523059844971,0.0,0.1460937559604644,0.2707532942295074,0.0,0.0,3.0,19.0,2.0,1.0,0.0,0.1758320182561874,-6.378567695617676
SLORYUOBEXZZJA-UHFFFAOYSA-N,SLORYUOBEXZZJA,CC1CCC2(CC1)Nc1ccccc1C(=O)N2c1ccccc1,geom_drugs,True,batch1,-4.675801753997803,0.2363801300525665,4.439669132232666,4.578615188598633,1.092814803123474,1.051641583442688,0.9369208812713624,0.8195165395736694,0.47826087474823,0.0,2.267394542694092,0.0,0.0,4.458588123321533,0.3137131035327911,0.0,1.0,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.2598021030426025,-4.675801753997803
SLQPBEQQHWJYJH-UHFFFAOYSA-N,SLQPBEQQHWJYJH,CC(C)OC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C,geom_drugs,True,batch1,-5.62140417098999,0.2561101615428924,2.5290403366088867,3.3062665462493896,3.299554347991944,1.1014766693115234,1.0,0.8235852122306824,0.6086956262588501,1.0,1.8895632028579712,0.0,0.0341377481818199,2.1364941596984863,0.503269374370575,0.0452935583889484,0.7112802863121033,0.0,0.0,5.0,17.0,5.0,3.0,0.1255555599927902,0.1401176750659942,-5.62140417098999
SLVZCCAZHUWUNK-UHFFFAOYSA-N,SLVZCCAZHUWUNK,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,geom_drugs,True,batch1,-5.311488628387451,0.2311082780361175,1.8407047986984253,2.6871280670166016,2.80108642578125,1.083526849746704,1.0,0.7935730814933777,0.5652173757553101,2.0,1.8851916790008545,0.0,0.0,2.30319619178772,0.0804333537817001,0.0,0.6663781404495239,0.0,0.0,1.0,14.0,3.0,2.0,0.0239000003784894,0.3063156902790069,-5.311488628387451
SLYKTHAXHUHFOL-UHFFFAOYSA-O,SLYKTHAXHUHFOL,CC[NH2+]CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3,geom_drugs,True,batch1,-5.164886951446533,0.2609363794326782,2.235595941543579,3.5762455463409424,2.566326379776001,1.0381075143814087,1.0,1.0,0.739130437374115,2.0,1.7529443502426147,0.0,0.0625040531158447,1.4786388874053955,0.9521669149398804,0.1311055123805999,1.0,1.0,0.7868248224258423,7.0,19.0,6.0,4.0,0.4656666815280914,0.3327997028827667,-5.164886951446533
SMDHCQAYESWHAE-UHFFFAOYSA-N,SMDHCQAYESWHAE,CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],geom_drugs,True,batch1,-4.253981113433838,0.1701205223798751,4.978832721710205,4.0483174324035645,0.9099164009094238,0.9996272325515748,0.6464699506759644,0.6464699506759644,0.3913043439388275,0.0,2.4394173622131348,0.0,0.0061154789291322,1.7915151119232178,0.3923289775848388,0.0100420424714684,0.5080567598342896,0.0,0.0,3.0,11.0,0.0,1.0,0.0,0.2048490196466446,-4.253981113433838
SMEHUBTZJNZVHX-UHFFFAOYSA-O,SMEHUBTZJNZVHX,CC[NH+](CC)CC#CCC(C)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-4.059162139892578,0.2501937448978424,4.40680742263794,3.75968337059021,2.082016468048096,1.1744515895843506,1.0,1.0,0.47826087474823,0.0,2.334317684173584,0.0,0.000140119693242,8.168281555175781,0.0518309697508811,0.1341347992420196,0.1033391654491424,0.0,0.0,9.0,21.0,0.0,0.0,0.0,0.1429381668567657,-4.059162139892578
SMGNULSNYUMZSJ-UHFFFAOYSA-N,SMGNULSNYUMZSJ,CC(=O)c1cccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)c1,geom_drugs,True,batch1,-6.445091724395752,0.2505605816841125,0.405978113412857,1.9675931930541992,3.1585628986358643,1.114265203475952,1.0,1.0,0.8260869383811951,0.0,2.19503140449524,0.0,0.0,2.185999870300293,0.9758557677268982,0.0,1.0,0.0,0.0,7.0,24.0,4.0,3.0,0.019200000911951,0.3034072816371918,-6.445091724395752
SMJDNOPOCBRZRH-UHFFFAOYSA-N,SMJDNOPOCBRZRH,COCCNC(=S)Nc1cc2oc3ccccc3c2cc1OC,geom_drugs,True,batch1,-5.904973983764648,0.2526179254055023,3.670316219329834,4.761771202087402,1.885221004486084,1.0417203903198242,1.0,1.0,0.5652173757553101,0.0,2.154761552810669,0.0,0.0,7.2482008934021,0.1902514398097992,0.0,0.5267974138259888,0.0,0.0,3.0,18.0,1.0,1.0,0.0,0.1604397296905517,-5.904973983764648
SMKAVGHSLMSLLD-UHFFFAOYSA-N,SMKAVGHSLMSLLD,N/C(CC(=O)Nc1ccc(F)cc1F)=N\OC(=O)c1cccs1,geom_drugs,True,batch1,-5.627649307250977,0.2576140761375427,3.5830423831939697,4.25345516204834,2.2463719844818115,0.9606881737709044,1.0,0.6938678622245789,0.5652173757553101,1.0,2.0467982292175293,0.0,0.0144670605659484,1.7953683137893677,0.2501259744167328,0.0473832637071609,0.5292323231697083,0.0,0.0,2.0,12.0,4.0,2.0,0.3753333389759063,0.2733499407768249,-5.627649307250977
SMMXGOOMDDOINT-UHFFFAOYSA-N,SMMXGOOMDDOINT,C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1,geom_drugs,True,batch1,-4.741458892822266,0.2612976431846618,3.6838557720184326,2.8961451053619385,2.1849403381347656,0.9997132420539856,1.0,0.9970521926879884,0.5652173757553101,1.0,1.9579347372055047,0.0,0.0345674641430377,2.043850898742676,0.3847127258777618,0.0482831709086895,0.5750828981399536,0.0,0.0,8.0,20.0,3.0,3.0,0.2533999979496002,0.2402816265821457,-4.741458892822266
SMNHNJFVCHCDPV-UHFFFAOYSA-N,SMNHNJFVCHCDPV,Cc1ccc(NC(=S)NCc2ccc(Cl)cc2)c(OC(F)F)c1,geom_drugs,True,batch1,-4.908360481262207,0.2328831702470779,4.914895534515381,4.504924297332764,0.3167153000831604,1.0485734939575195,1.0,0.7716982960700989,0.47826087474823,2.0,2.0448153018951416,0.0,0.0013270464260131,5.220176696777344,0.2999092638492584,0.0073623680509626,0.546734094619751,0.0,0.0,5.0,14.0,3.0,3.0,0.0,0.2251613736152649,-4.908360481262207
SMOBCLHAZXOKDQ-ZJUUUORDSA-N,SMOBCLHAZXOKDQ,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,geom_drugs,True,batch1,-6.32181453704834,0.2839857935905456,2.159797430038452,1.1398718357086182,1.9261367321014404,1.0315985679626465,1.0,0.7238799929618835,0.739130437374115,1.0,1.8656803369522093,0.0,0.0906658321619033,4.015829563140869,0.8982058167457581,0.10707987844944,0.2583270668983459,1.0,0.992840051651001,14.0,15.0,9.0,4.0,1.0,0.1628208458423614,-6.32181453704834
SMSAPDWYIWTGMJ-UHFFFAOYSA-N,SMSAPDWYIWTGMJ,COc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-],geom_drugs,True,batch1,-4.56183671951294,0.2633658051490783,4.516088962554932,4.192799091339111,0.663085401058197,1.047770619392395,1.0,0.6979365348815918,0.5652173757553101,0.0,2.2712948322296143,0.0,0.0245398767292499,2.823093175888061,0.0,0.0508541278541088,0.5612444281578064,0.0,0.0,5.0,14.0,5.0,1.0,0.4723148047924042,0.162716656923294,-4.56183671951294
SMSPYSXTITXBLV-UHFFFAOYSA-N,SMSPYSXTITXBLV,CCc1c(C)sc(NC(=S)N2CC(C)OC(C)C2)c1C(=O)OC,geom_drugs,True,batch1,-4.358017444610596,0.2411824315786361,4.9408721923828125,5.588542461395264,1.8879512548446653,1.152860164642334,1.0,0.8276538848876953,0.4347825944423675,1.0,1.931235790252685,0.0,0.0021288054995238,6.717876434326172,0.3742502927780151,0.0469660386443138,0.1247070729732513,0.0,0.0,12.0,19.0,2.0,2.0,0.0,0.163459375500679,-4.358017444610596
SMVBPYTVXKOVDR-UHFFFAOYSA-N,SMVBPYTVXKOVDR,CN(C)C(=O)COC(=O)c1cccnc1Nc1ccccc1F,geom_drugs,True,batch1,-4.283265590667725,0.2664457559585571,3.520074844360352,4.507598400115967,2.683326959609986,0.9974480271339417,1.0,0.8973469734191895,0.5652173757553101,0.0,2.3166232109069824,0.0,0.0232630278915166,3.4996566772460938,0.0,0.047582309693098,0.7440138459205627,0.0,0.0,5.0,18.0,4.0,3.0,0.1281111091375351,0.1403091251850128,-4.283265590667725
SMXRFBSCDJHLAW-UHFFFAOYSA-N,SMXRFBSCDJHLAW,CC(C)CCN1CCN(CCCc2ccccc2)CC1CCO,geom_drugs,True,batch1,-5.642590999603272,0.2410207688808441,3.5355565547943115,4.431710243225098,3.0091021060943604,1.2243441343307495,1.0,1.0,0.5652173757553101,1.0,1.6848102807998655,0.0,0.0021915098186582,6.887811183929443,0.204144150018692,0.1313316524028778,0.2949937880039215,0.0,0.0,6.0,26.0,1.0,0.0,0.0,0.126042902469635,-5.642590999603272
SNJBBJJHKPKQEZ-UHFFFAOYSA-N,SNJBBJJHKPKQEZ,CC(=O)c1cc(CN2CCN(CC=C(C)C)C(CCO)C2)cs1,geom_drugs,True,batch1,-5.692110538482666,0.2609037458896637,1.2022017240524292,2.531416654586792,2.743870496749878,1.1813620328903198,1.0,1.0,0.6086956262588501,1.0,1.844861388206482,0.0,0.0462095513939857,4.156619071960449,0.0,0.1161768585443496,0.911069929599762,0.0,0.0,3.0,24.0,2.0,1.0,0.0,0.1195950657129287,-5.692110538482666
SNLWWZFCBNHEJV-UHFFFAOYSA-N,SNLWWZFCBNHEJV,CCN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1,geom_drugs,True,batch1,-6.144591331481934,0.3037284910678863,2.2200284004211426,3.2218880653381348,3.041756153106689,1.1009318828582764,1.0,1.0,0.6521739363670349,0.0,2.182261228561402,0.0,0.1177136749029159,2.655839681625366,0.8548244833946228,0.1267583817243576,0.8551838994026184,0.0,0.0,10.0,31.0,2.0,2.0,0.0,0.1486065685749054,-6.144591331481934
SNPMGCWDYLFJSY-UHFFFAOYSA-N,SNPMGCWDYLFJSY,COc1cc(C)c(NC(=S)Nc2ccc(C)c(Cl)c2)cc1OC,geom_drugs,True,batch1,-5.36099100112915,0.2407587766647339,3.9106812477111816,2.661931037902832,0.5990728139877319,1.1008459329605105,1.0,1.0,0.5652173757553101,1.0,2.068603515625,0.0,0.0,3.3443048000335693,0.6496440172195435,0.0,0.7788674831390381,1.0,0.2380710989236831,10.0,18.0,2.0,3.0,0.0,0.1913397312164306,-5.36099100112915
SNRTYKYWDXOOJU-UHFFFAOYSA-N,SNRTYKYWDXOOJU,COc1ccc(OC)c(NC2=NC3(CCCCC3)N=C(N)N2)c1,geom_drugs,True,batch1,-2.953068256378174,0.2683160603046417,3.3177781105041504,4.744291305541992,2.3189525604248047,1.054939031600952,1.0,0.8973469734191895,0.6086956262588501,0.0,2.117063283920288,0.0,0.0362318530678749,4.06638240814209,0.402426540851593,0.0437107160687446,0.4608152210712433,0.0,0.0,6.0,18.0,5.0,3.0,0.3959523737430572,0.095702476799488,-2.953068256378174
SNWMANMTUVGILJ-UHFFFAOYSA-N,SNWMANMTUVGILJ,COc1ccc(C)cc1NC(=S)NNC(=O)c1c(Br)cnn1C,geom_drugs,True,batch1,-5.34360933303833,0.2414500415325164,2.1053261756896973,3.289725542068481,2.093477964401245,1.0708529949188232,1.0,0.7968460321426392,0.695652186870575,1.0,1.7679080963134766,0.0,0.0,1.4606332778930664,0.5673534274101257,0.0,0.805526852607727,0.0,0.0,7.0,13.0,6.0,2.0,0.2887142896652221,0.1694747805595398,-5.34360933303833
SNYDDRBDECVYDS-UHFFFAOYSA-N,SNYDDRBDECVYDS,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(F)cc1,geom_drugs,True,batch1,-5.395020961761475,0.2787872552871704,1.028289556503296,1.5755298137664795,3.2737479209899902,1.0271254777908323,1.0,0.9711086750030518,0.5652173757553101,0.0,2.1308019161224365,0.0,0.0562603808939456,4.118180274963379,0.0,0.1389204412698745,1.0,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.110863983631134,-5.395020961761475
SNYQIMPYPANTIK-UHFFFAOYSA-N,SNYQIMPYPANTIK,Cc1nn(-c2ccccc2)c(N)c1C(O)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch1,-5.923718929290772,0.2555349469184875,3.3553147315979004,2.66007399559021,1.8387792110443115,0.9089032411575316,1.0,0.86733478307724,0.6086956262588501,2.0,1.925109624862671,0.0,0.0034220481757074,5.368626117706299,0.5922808051109314,0.0110892252996563,0.3120054006576538,0.0,0.0,2.0,15.0,4.0,2.0,0.0678333342075347,0.125792309641838,-5.923718929290772
SOBIZCJDCBPXTI-UHFFFAOYSA-N,SOBIZCJDCBPXTI,O=C(Nc1nccs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1,geom_drugs,True,batch1,-7.081676483154297,0.2468612641096115,2.937980890274048,3.949965715408325,3.011514902114868,0.9895627498626708,1.0,1.0,0.6521739363670349,1.0,1.944996953010559,0.0,0.0,2.856242179870605,0.0,0.0,0.5912289023399353,0.0,0.0,8.0,21.0,5.0,2.0,0.3916666805744171,0.1868112087249755,-7.081676483154297
SONUNVYKENPMQP-UHFFFAOYSA-O,SONUNVYKENPMQP,OCCCC[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F,geom_drugs,True,batch1,-5.946256160736084,0.2625917196273803,3.566641330718994,4.008182525634766,1.529538869857788,1.120258092880249,1.0,0.995836079120636,0.52173912525177,1.0,1.9079511165618896,0.0,0.0491183698177337,5.130436897277832,0.4147392213344574,0.1246961206197738,1.0,1.0,0.492708295583725,9.0,19.0,1.0,3.0,0.0,0.1420023590326309,-5.946256160736084
SPCMBHSHPURQNF-UHFFFAOYSA-N,SPCMBHSHPURQNF,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1,geom_drugs,True,batch1,-5.219855308532715,0.2510386109352112,2.201954126358032,1.6117668151855469,2.6975889205932617,1.0865375995635986,1.0,1.0,0.6086956262588501,0.0,2.164265394210815,0.0,0.0,4.330661296844482,0.6264017224311829,0.0,0.4502111971378326,0.0,0.0,6.0,23.0,2.0,1.0,0.0,0.1415662765502929,-5.219855308532715
SPIOSGVWCNNJNF-UHFFFAOYSA-N,SPIOSGVWCNNJNF,COCCN(C(=S)Nc1ccccc1OC)C(C)c1cccs1,geom_drugs,True,batch1,-4.824335098266602,0.2402830570936203,2.860893726348877,4.014159202575684,2.320607900619507,1.1433404684066772,1.0,0.9711086750030518,0.6086956262588501,1.0,2.0723371505737305,0.0,0.0,3.158712148666382,0.5308185815811157,0.0,1.0,0.0,0.0,8.0,19.0,3.0,3.0,0.0,0.680324137210846,-4.824335098266602
SPJWAMXRKWZOQJ-UHFFFAOYSA-N,SPJWAMXRKWZOQJ,CCOC(=O)c1ccc(NC(=S)NCCCn2ccnc2)cc1,geom_drugs,True,batch1,-4.703992366790772,0.2744515538215637,2.115814447402954,1.477773904800415,1.920323133468628,1.0837563276290894,1.0,1.0,0.695652186870575,0.0,2.289518356323242,0.0,0.0518860444426536,1.484177827835083,0.936859667301178,0.1083169132471084,1.0,0.0,0.0,8.0,20.0,4.0,2.0,0.090888887643814,0.2073181122541427,-4.703992366790772
SPMYMXGPOILGAY-UHFFFAOYSA-N,SPMYMXGPOILGAY,O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1,geom_drugs,True,batch1,-6.209811210632324,0.2642093896865845,1.8802205324172967,1.6833714246749878,1.9664649963378904,0.9964731335639954,1.0,1.0,0.6521739363670349,1.0,2.0326998233795166,0.0,0.0402850620448589,2.703920364379883,0.6617497801780701,0.0428413823246955,0.6841808557510376,0.0,0.0,9.0,23.0,4.0,3.0,0.0,0.2062280476093292,-6.209811210632324
SPOPRSWACOHEJV-UHFFFAOYSA-N,SPOPRSWACOHEJV,CCN(CCO)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC,geom_drugs,True,batch1,-4.700835227966309,0.2155764102935791,4.209332466125488,4.129089832305908,0.6278550624847412,1.0815770626068115,0.8575721979141235,0.7457547783851624,0.4347825944423675,2.0,2.049011945724488,0.0,0.0445061326026916,3.788966178894043,0.3320334553718567,0.0485380180180072,0.8279072642326355,0.0,0.0,6.0,14.0,2.0,4.0,0.1338095217943191,0.29964280128479,-4.700835227966309
SPPYNYZUSYMNPW-UHFFFAOYSA-N,SPPYNYZUSYMNPW,C=CCCCCCCCCC(=O)NNC1=CC(=O)CC(C)(C)C1,geom_drugs,True,batch1,-4.389462471008301,0.2300486266613006,1.6529829502105713,2.568336248397827,3.328007936477661,1.2119569778442385,1.0,1.0,0.52173912525177,2.0,1.7973484992980957,0.0,0.0,6.833136558532715,0.0,0.0,0.977402687072754,0.0,0.0,8.0,23.0,3.0,0.0,0.0,0.1527706980705261,-4.389462471008301
SPTURRRAUDIHFP-UHFFFAOYSA-N,SPTURRRAUDIHFP,CCN(CC)C(=O)CSC(Nc1cccc(F)c1)=C(C#N)C#N,geom_drugs,True,batch1,-4.651641845703125,0.2515239119529724,3.555969476699829,4.612084865570068,2.1439197063446045,1.0684731006622314,1.0,0.927359104156494,0.52173912525177,0.0,2.2632243633270264,0.0,0.0,1.7384392023086548,0.401896983385086,0.0,0.3800519108772278,0.0,0.0,8.0,21.0,3.0,1.0,0.1992000043392181,0.2894200384616852,-4.651641845703125
SPVUOUFZMMDTEC-UHFFFAOYSA-N,SPVUOUFZMMDTEC,CCN1CCN(C(c2cccs2)C(C)NC(=O)CC(C)C)CC1,geom_drugs,True,batch1,-4.192721843719482,0.2525306642055511,4.317765712738037,5.464766025543213,2.6903889179229736,1.2156845331192017,1.0,0.9014156460762024,0.4347825944423675,0.0,2.19053053855896,0.0,0.0055260807275772,6.391985893249512,0.0,0.1411494761705398,0.3409730195999145,0.0,0.0,6.0,20.0,2.0,0.0,0.0,0.1517868041992187,-4.192721843719482
SPZRSSRGTHRRIU-UHFFFAOYSA-N,SPZRSSRGTHRRIU,CC(C)C1Nc2ccc(C(=O)NC3CCCCC3)cc2NC1=O,geom_drugs,True,batch1,-5.929401874542236,0.2409042418003082,2.1237754821777344,1.4145931005477903,1.90243136882782,1.0929032564163208,1.0,1.0,0.6521739363670349,1.0,1.9777204990386963,0.0,0.0,2.0457687377929688,0.0,0.0,0.7647147178649902,0.0,0.0,4.0,24.0,2.0,3.0,0.0681999996304512,0.1758806556463241,-5.929401874542236
SQCFJCNVJDMZSN-UHFFFAOYSA-N,SQCFJCNVJDMZSN,CCCCc1ccc(NC(=S)NCc2ccccc2OC)cc1,geom_drugs,True,batch1,-5.105722904205322,0.240327775478363,3.3552253246307373,3.88972544670105,2.109610080718994,1.137233018875122,1.0,0.9970521926879884,0.52173912525177,1.0,2.0887327194213867,0.0,0.0,4.510514259338379,0.267932116985321,0.0,1.0,0.0,0.0,7.0,20.0,1.0,2.0,0.0,0.3091497719287872,-5.105722904205322
SQFKOZWUUJTNON-UHFFFAOYSA-N,SQFKOZWUUJTNON,Cc1ccccc1-c1nc(CN2CCC(C(=O)O)CC2)c(C)o1,geom_drugs,True,batch1,-5.520143985748291,0.2379800677299499,3.4482223987579346,4.819391250610352,2.2015082836151123,1.0632832050323486,1.0,1.0,0.6086956262588501,2.0,2.053213596343994,0.0,0.0139628620818257,5.720712661743164,0.1602604836225509,0.1367352306842804,0.6511198878288269,0.0,0.0,8.0,19.0,2.0,2.0,0.0438000001013278,0.125707134604454,-5.520143985748291
SQJMTMUXLOOMQG-UHFFFAOYSA-N,SQJMTMUXLOOMQG,CCN1CCN(c2cc(N3CCCC3)c([N+](=O)[O-])cc2F)CC1,geom_drugs,True,batch1,-6.815423965454102,0.2704090178012848,2.069223403930664,1.6144602298736572,2.177507400512696,1.0629390478134155,1.0,1.0,0.695652186870575,0.0,2.170818328857422,0.0,0.0415559522807598,4.45051383972168,0.0,0.12287088483572,0.4359346628189087,0.0,0.0,5.0,28.0,3.0,2.0,0.0,0.1604610234498977,-6.815423965454102
SQLIJVDXZQMILH-UHFFFAOYSA-N,SQLIJVDXZQMILH,CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1,geom_drugs,True,batch1,-6.125023365020752,0.2977133393287658,0.2636048793792724,1.7635862827301023,3.275860548019409,1.1258207559585571,1.0,1.0,0.8695651888847351,0.0,2.195120096206665,0.0,0.1050758510828018,4.221591949462891,0.7097715139389038,0.1364004462957382,0.3276180028915405,1.0,0.2718316316604614,16.0,28.0,6.0,2.0,0.0154999997466802,0.354569137096405,-6.125023365020752
SQLSADGEPLUWCO-UHFFFAOYSA-N,SQLSADGEPLUWCO,Cc1noc(C)c1S(=O)(=O)Nc1ccccc1N1CCOCC1,geom_drugs,True,batch1,-3.609452486038208,0.2259034067392349,4.723897933959961,3.9665684700012207,2.639324903488159,1.0418637990951538,0.8931713104248047,0.7498234510421753,0.3913043439388275,0.0,2.2045340538024902,0.0,0.0,6.376467227935791,0.3948553204536438,0.0,0.3529549241065979,0.0,0.0,7.0,16.0,2.0,3.0,0.117476187646389,0.6205528378486633,-3.609452486038208
SQLXWSHWQKJQLR-UHFFFAOYSA-N,SQLXWSHWQKJQLR,O=C1NC(c2ccccc2)=NC1(Nc1ccccn1)C(F)(F)F,geom_drugs,True,batch1,-5.74346399307251,0.2822449207305908,0.4069337546825409,1.7789934873580933,3.2287397384643555,0.920860230922699,1.0,1.0,0.8260869383811951,1.0,1.7057969570159912,0.0,0.0487714372575283,3.035983085632324,0.0,0.0982011035084724,0.5451225638389587,0.0,0.0,2.0,16.0,5.0,2.0,0.1063333302736282,0.2629593014717102,-5.74346399307251
SQOHFXHSPPSQCC-UHFFFAOYSA-N,SQOHFXHSPPSQCC,CC(C)(C)NC(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,geom_drugs,True,batch1,-6.174234390258789,0.2412726879119873,2.625934600830078,3.4272968769073486,3.307429075241089,1.0770466327667236,1.0,0.86733478307724,0.6521739363670349,1.0,1.7975722551345823,0.0,0.0,1.951931118965149,0.3425539135932922,0.0,0.7418606877326965,0.0,0.0,2.0,14.0,4.0,2.0,0.454111099243164,0.1919085383415222,-6.174234390258789
SQQOKMXKQMFOGJ-UHFFFAOYSA-O,SQQOKMXKQMFOGJ,CCN(CC)CCOc1cc2c(nn1)Oc1ccccc1[NH+]2C,geom_drugs,True,batch1,-5.111649990081787,0.2873059809207916,1.2216891050338743,2.399726390838623,3.327016115188598,1.0723727941513062,1.0,1.0,0.739130437374115,0.0,2.2728381156921387,0.0,0.0797808617353439,1.9099531173706048,0.9113805294036864,0.1209453642368316,1.0,1.0,0.2679103910923004,7.0,20.0,6.0,4.0,0.0,0.1180209591984748,-5.111649990081787
SQRYMAHUJZNQJK-UHFFFAOYSA-N,SQRYMAHUJZNQJK,Cc1ccnc(NC(NC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)c1,geom_drugs,True,batch1,-4.465617656707764,0.2401484698057174,4.313103199005127,4.357171058654785,1.207127809524536,0.9649892449378968,0.9849812388420104,0.7226638793945312,0.47826087474823,2.0,1.9350106716156008,0.0,0.0078740343451499,5.384371757507324,0.233473539352417,0.0519139543175697,0.7465049028396606,0.0,0.0,11.0,14.0,3.0,0.0,0.0,0.1194408610463142,-4.465617656707764
SQSSVKLQRBTFDB-UHFFFAOYSA-N,SQSSVKLQRBTFDB,Cc1cccc(C)c1NC(=O)COC(=O)CSc1nnc(N)s1,geom_drugs,True,batch1,-5.339295864105225,0.2449365705251693,3.5770246982574463,2.232661485671997,1.8420226573944087,1.054853081703186,0.9958924055099488,0.4466391503810882,0.52173912525177,2.0,2.009129285812378,0.0,0.0309961009770631,2.0052649974823,0.5090639591217041,0.0442878045141696,0.906612515449524,1.0,0.9937999844551086,8.0,8.0,5.0,3.0,0.561904788017273,0.1793735921382904,-5.339295864105225
SRBPKVWITYPHQR-KRWDZBQOSA-O,SRBPKVWITYPHQR,O=C(O)Cc1ccc(OCC[NH2+]C[C@H](O)c2ccccc2)cc1,geom_drugs,True,batch1,-5.426806926727295,0.3002971410751343,1.677804708480835,1.7889543771743774,3.03194260597229,1.0757849216461182,1.0,1.0,0.52173912525177,1.0,1.81226646900177,0.0,0.13108891248703,3.769627809524536,0.3913837075233459,0.1421659141778946,0.9140079021453856,0.0,0.0,7.0,22.0,2.0,3.0,0.155799999833107,0.1269596070051193,-5.426806926727295
SRKQHKVEGWDELH-WUJWULDRSA-O,SRKQHKVEGWDELH,CCC(C)[C@@H](C(=O)N1CCNCC1)n1cc(CCCC[NH3+])nn1,geom_drugs,True,batch1,-5.866875648498535,0.2860356569290161,2.7433431148529053,3.8989992141723633,2.0860955715179443,1.173820734024048,1.0,1.0,0.6521739363670349,2.0,2.0727977752685547,0.0,0.1242285221815109,2.331274509429932,0.0,0.1500237733125686,1.0,1.0,0.4466485679149627,7.0,23.0,5.0,2.0,0.3653571307659149,0.1817591488361358,-5.866875648498535
SROKXKMTKYUSNU-UHFFFAOYSA-N,SROKXKMTKYUSNU,CCCOc1ccc(C(O)(CCC)CCN2CCCCC2)cc1,geom_drugs,True,batch1,-5.629941463470459,0.2311892956495285,3.2264211177825928,4.25140380859375,2.7289156913757324,1.2030681371688845,1.0,1.0,0.6086956262588501,2.0,1.8923697471618648,0.0,0.002505509648472,6.789517402648926,0.0,0.1255618333816528,1.0,0.0,0.0,6.0,26.0,2.0,1.0,0.0,0.2149919420480728,-5.629941463470459
SRVANNIPQOGQHZ-UHFFFAOYSA-N,SRVANNIPQOGQHZ,OCC1(Cc2ccccc2)CCN(CCCC2CCCC2)CC1,geom_drugs,True,batch1,-5.934235095977783,0.2311702519655227,4.312399864196777,5.500441074371338,3.3349671363830566,1.197304606437683,1.0,1.0,0.52173912525177,2.0,1.906778335571289,0.0,0.0024403729476034,6.619644641876221,0.0,0.0908118858933448,0.321305900812149,0.0,0.0,5.0,23.0,1.0,1.0,0.0,0.1209389790892601,-5.934235095977783
SSCYJYNIONGSSN-UHFFFAOYSA-N,SSCYJYNIONGSSN,CCOC(=O)c1sc(N)c(C(=O)Nc2ccccc2OC)c1C,geom_drugs,True,batch1,-5.632850170135498,0.2518442869186401,2.8184287548065186,1.7068760395050049,1.6529372930526731,1.0492043495178225,1.0,0.8714034557342529,0.6521739363670349,2.0,1.6580538749694824,0.0,0.0435263663530349,2.741602659225464,0.0,0.0458740182220935,0.4182551503181457,1.0,0.990062177181244,7.0,16.0,5.0,3.0,0.4256944358348846,0.1890580356121063,-5.632850170135498
SSMSKYKKQKMHSH-UHFFFAOYSA-N,SSMSKYKKQKMHSH,CC(=O)NC1CC2CCCC(C1)N2CC(=O)Nc1ccccc1,geom_drugs,True,batch1,-6.133784770965576,0.2941096425056457,2.359957695007324,3.337914228439331,3.343822479248047,1.0916988849639893,1.0,1.0,0.695652186870575,1.0,1.9956413507461548,0.0,0.1181805729866027,3.3687543869018555,0.0,0.1190249621868133,0.7125577926635742,1.0,0.279784083366394,10.0,29.0,4.0,1.0,0.019200000911951,0.1480985879898071,-6.133784770965576
SSNKJNREFFATIT-UHFFFAOYSA-N,SSNKJNREFFATIT,CCCCC(=O)OCc1nc(N)nc(Nc2ccccc2C)n1,geom_drugs,True,batch1,-5.088850498199463,0.2366544008255005,3.594390392303467,4.514877796173096,2.2134742736816406,1.0567741394042969,1.0,0.949233889579773,0.6086956262588501,2.0,1.7382936477661133,0.0,0.0104802120476961,0.9168294072151184,0.8688425421714783,0.0385789163410663,1.0,0.0,0.0,8.0,20.0,5.0,3.0,0.5121428370475769,0.1342509537935257,-5.088850498199463
SSNNVTDHVSNTAE-UHFFFAOYSA-N,SSNNVTDHVSNTAE,COc1ccc(CNC(=S)Nc2cc(OC)ccc2OC)cc1,geom_drugs,True,batch1,-5.705159664154053,0.2512113749980926,2.212815761566162,3.691360712051392,2.4062530994415283,1.0793691873550415,1.0,1.0,0.739130437374115,0.0,2.1424851417541504,0.0,0.0,3.317949056625366,0.4443108737468719,0.0,1.0,0.0,0.0,8.0,20.0,4.0,4.0,0.0,0.1481541693210601,-5.705159664154053
STCVIGDXIMYTMI-UHFFFAOYSA-N,STCVIGDXIMYTMI,CCOCCCNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C,geom_drugs,True,batch1,-4.836940765380859,0.2301102578639984,4.661144733428955,4.9586992263793945,2.3376553058624268,1.1810752153396606,1.0,0.8787451386451721,0.4347825944423675,2.0,1.9468111991882324,0.0,0.0,6.145342826843262,0.0,0.0,0.2363993674516677,0.0,0.0,6.0,17.0,2.0,1.0,0.0962380915880203,0.2745876312255859,-4.836940765380859
STJZBXJIQUEAGB-UHFFFAOYSA-N,STJZBXJIQUEAGB,COc1ccc(CCSc2nnc(C3CCCCC3)n2N)cc1,geom_drugs,True,batch1,-5.942337512969971,0.2505025565624237,3.29058051109314,3.1767332553863525,1.1410106420516968,1.1190251111984253,1.0,0.9751774072647096,0.6086956262588501,0.0,2.1150288581848145,0.0,0.0,3.77654242515564,0.3243124186992645,0.0,0.7075695991516113,0.0,0.0,11.0,21.0,4.0,1.0,0.079466663300991,0.1936950236558914,-5.942337512969971
STRWPIQSFJTHMP-UHFFFAOYSA-O,STRWPIQSFJTHMP,O=C(NCCC[NH+]1CCOCC1)C(=O)c1c[nH]c2ccccc12,geom_drugs,True,batch1,-5.933514595031738,0.2837347686290741,1.0298651456832886,2.621710062026977,2.4269237518310547,1.0583512783050537,1.0,0.9929835200309752,0.6521739363670349,2.0,1.7597671747207642,0.0,0.1152392327785492,3.678279399871826,0.7560865879058838,0.1220215931534767,1.0,0.0,0.0,5.0,18.0,4.0,4.0,0.1736666709184646,0.1027733162045478,-5.933514595031738
STTINUWGALUHJH-UHFFFAOYSA-N,STTINUWGALUHJH,CC1CCCC(C)N1CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1,geom_drugs,True,batch1,-5.528481960296631,0.2825226187705993,1.6040620803833008,1.4545449018478394,2.599724531173706,1.1850322484970093,1.0,1.0,0.6521739363670349,0.0,2.304955244064331,0.0,0.0720513314008712,4.192368030548096,0.4795984327793121,0.0921647250652313,0.3361962139606476,0.0,0.0,10.0,23.0,4.0,1.0,0.0,0.3370948731899261,-5.528481960296631
STTWKFOLQDODCV-UHFFFAOYSA-N,STTWKFOLQDODCV,O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N1CCN=C1S2,geom_drugs,True,batch1,-5.086945056915283,0.2617561221122741,1.3525179624557495,2.7013864517211914,2.8168179988861084,1.005362033843994,1.0,1.0,0.6521739363670349,0.0,2.183342218399048,0.0,0.0145906386896967,5.312511920928955,0.2973750829696655,0.0890505164861679,0.8872991800308228,0.0,0.0,1.0,16.0,3.0,2.0,0.0,0.4333312809467315,-5.086945056915283
STYXEZCMERUSHX-UHFFFAOYSA-O,STYXEZCMERUSHX,c1ccc(Cc2ccc(OCCC[NH2+]C3CCCC3)cc2)cc1,geom_drugs,True,batch1,-5.221743583679199,0.2887067794799804,1.5880364179611206,0.2955308556556701,2.4345381259918213,1.1447168588638306,1.0,1.0,0.6086956262588501,2.0,1.964412331581116,0.0,0.1298510581254959,3.633854150772095,0.9537648558616638,0.1361075639724731,1.0,1.0,0.9999889135360718,8.0,25.0,1.0,2.0,0.0,0.1411915570497512,-5.221743583679199
SUBUTBGKVLTEOL-UHFFFAOYSA-N,SUBUTBGKVLTEOL,CC(=O)Nc1ccc2c(c1)nc(CCN1CCC(C)CC1)n2C,geom_drugs,True,batch1,-6.533440113067627,0.2942236065864563,1.9716684818267824,0.9088130593299866,2.360757112503052,1.1058350801467896,1.0,1.0,0.695652186870575,1.0,1.837719440460205,0.0,0.1189887970685958,3.246502637863159,0.8182993531227112,0.1190531402826309,1.0,0.0,0.0,9.0,18.0,5.0,3.0,0.0,0.1807044893503189,-6.533440113067627
SUIDJXGGPPEQMO-UHFFFAOYSA-N,SUIDJXGGPPEQMO,CCCCOc1ccc(CSc2nnc(C)n2N)cc1[N+](=O)[O-],geom_drugs,True,batch1,-6.020637035369873,0.2452140301465988,2.4690420627593994,3.6744329929351807,2.294721364974976,1.0685018301010132,1.0,0.94516521692276,0.6521739363670349,1.0,2.007952928543091,0.0,0.0082023311406373,5.3670735359191895,0.2474016994237899,0.0530702993273735,0.7247331738471985,0.0,0.0,8.0,18.0,4.0,1.0,0.4091666638851166,0.1507040858268737,-6.020637035369873
SUIFSOWQWSJLCK-UHFFFAOYSA-N,SUIFSOWQWSJLCK,COC(=O)C1CCN(CC(=O)NC(=O)NC2CCCCC2)CC1,geom_drugs,True,batch1,-5.25294303894043,0.2469958364963531,4.4964213371276855,5.755000114440918,2.844274520874023,1.1130609512329102,1.0,0.8276538848876953,0.4347825944423675,1.0,1.994234323501587,0.0,0.014265832491219,4.894573211669922,0.0,0.0584931299090385,0.583987295627594,0.0,0.0,4.0,19.0,3.0,1.0,0.1981428563594818,0.0876769945025444,-5.25294303894043
SUIMUMSHEQVQDC-UHFFFAOYSA-N,SUIMUMSHEQVQDC,CSc1ccc(CN2CCN(Cc3ccccc3Cl)CC2)cc1,geom_drugs,True,batch1,-5.453194618225098,0.291745513677597,3.1192471981048584,4.434174060821533,2.895454406738281,1.1522867679595947,1.0,1.0,0.6086956262588501,0.0,2.2994792461395264,0.0,0.0922619402408599,4.361819267272949,0.5246788263320923,0.1292938292026519,1.0,0.0,0.0,7.0,25.0,2.0,1.0,0.0,0.1045014336705207,-5.453194618225098
SURDFJKNHHGTKB-UHFFFAOYSA-N,SURDFJKNHHGTKB,CC(C)OC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C,geom_drugs,True,batch1,-5.624993801116943,0.2567359805107116,1.2183330059051514,2.9413931369781494,2.520378589630127,1.103885293006897,1.0,0.7976417541503906,0.6521739363670349,1.0,1.880749225616455,0.0,0.0356155522167682,2.25330662727356,0.7021760940551758,0.0445601306855678,0.6004728674888611,0.0,0.0,7.0,16.0,6.0,3.0,0.150666669011116,0.1900075525045395,-5.624993801116943
SUUBYIIDRLJVOF-XMHGGMMESA-N,SUUBYIIDRLJVOF,CCOc1ccc(/C=N/NC(=O)CN2CCCCCCC2)cc1,geom_drugs,True,batch1,-5.569352626800537,0.2309178411960601,3.5794293880462646,4.063052654266357,3.172405242919922,1.1351398229599,1.0,0.8973469734191895,0.52173912525177,2.0,2.011440753936768,0.0,0.0012740151723846,6.883695125579834,0.0,0.0757715851068496,0.5025731325149536,0.0,0.0,5.0,18.0,3.0,2.0,0.0,0.200117602944374,-5.569352626800537
SUUKDEZBHAPZQV-CXUHLZMHSA-N,SUUKDEZBHAPZQV,Cc1ccc(NC(C)C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1,geom_drugs,True,batch1,-4.597653865814209,0.2266478240489959,3.3354806900024414,4.271371841430664,3.363330841064453,1.031684637069702,0.9123548865318298,0.4466391503810882,0.52173912525177,2.0,1.9828052520751955,0.0,0.0341737084090709,1.6449092626571655,0.6433894634246826,0.0625542029738426,0.9012094140052797,0.0,0.0,0.0,8.0,6.0,0.0,0.5232856869697571,0.1529227346181869,-4.597653865814209
SVAPXOHWMORBFJ-UHFFFAOYSA-N,SVAPXOHWMORBFJ,CC1=C(Nc2ccc(C(=O)O)cc2)C(=O)c2ccccc2C1=O,geom_drugs,True,batch1,-6.021961688995361,0.251268208026886,1.9140583276748653,1.8916643857955933,3.0354113578796387,0.9597706198692322,1.0,1.0,0.739130437374115,1.0,1.9754558801651,0.0,0.0,3.1276423931121826,0.0,0.0,0.1251012235879898,1.0,0.519199013710022,10.0,23.0,3.0,1.0,0.2346999943256378,0.1430993676185608,-6.021961688995361
SVAWTCWICWXEFS-UHFFFAOYSA-O,SVAWTCWICWXEFS,CCCN1C[NH+](Cc2ccccc2)CC2=C1CC(C)(C)CC2=O,geom_drugs,True,batch1,-5.433768272399902,0.2364397048950195,4.332462310791016,4.917221546173096,1.63361394405365,1.1495914459228516,0.984786093235016,0.9232904314994812,0.4347825944423675,1.0,1.7798010110855105,0.0,0.0,6.613089084625244,0.0,0.0,0.2524039149284363,0.0,0.0,10.0,19.0,1.0,1.0,0.0,0.1377868354320526,-5.433768272399902
SVIBYYUAFQGMPG-UHFFFAOYSA-N,SVIBYYUAFQGMPG,COc1ccc(-c2[nH]ncc2CN(C)C2CCOC2)c(OC)c1,geom_drugs,True,batch1,-4.8227972984313965,0.1852625459432602,4.632294178009033,5.692214488983154,2.75100040435791,1.0709964036941528,0.809753954410553,0.6979365348815918,0.3913043439388275,2.0,1.7335011959075928,0.0,0.003063034499064,6.753310203552246,0.0,0.1438910961151123,0.8467586040496826,0.0,0.0,3.0,14.0,2.0,2.0,0.0,0.1208684146404266,-4.8227972984313965
SVIPXVALGFDIER-UHFFFAOYSA-N,SVIPXVALGFDIER,CCCCn1c(N)c(Sc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O,geom_drugs,True,batch1,-6.52962589263916,0.2468899041414261,1.809613585472107,3.202963590621948,2.628164291381836,1.0224229097366333,1.0,0.8413913249969482,0.782608687877655,1.0,1.8137836456298828,0.0,0.0068836789578199,5.332754135131836,0.2452553063631057,0.042925264686346,0.531538188457489,0.0,0.0,2.0,14.0,7.0,1.0,0.9336249828338624,0.2247436344623565,-6.52962589263916
SVPMPOJNHBWQNK-UHFFFAOYSA-N,SVPMPOJNHBWQNK,Cc1ccc(C(NC(=O)NN2CCN(C)CC2)C(Cl)Cl)cc1F,geom_drugs,True,batch1,-5.059328556060791,0.2706064879894256,2.4315831661224365,3.503550291061402,2.104034662246704,1.121519684791565,1.0,1.0,0.6521739363670349,0.0,2.1178946495056152,0.0,0.0447380207479,1.635493516921997,0.3469097018241882,0.0824955031275749,1.0,0.0,0.0,7.0,24.0,5.0,2.0,0.0,0.1663285493850708,-5.059328556060791
SVVARHBQDXSNCL-UHFFFAOYSA-N,SVVARHBQDXSNCL,O=C(NNC(=S)NCc1ccccc1)c1ccc2c(c1)OCO2,geom_drugs,True,batch1,-5.9421210289001465,0.2449977546930313,3.5885379314422607,4.267834663391113,2.4280707836151123,1.0074552297592163,1.0,0.8454599976539612,0.6086956262588501,1.0,1.8783084154129028,0.0,0.0,5.2546916007995605,0.2781693637371063,0.0,0.1880283802747726,0.0,0.0,5.0,16.0,4.0,1.0,0.129111111164093,0.1739872992038726,-5.9421210289001465
SWEZWYGQZZMOHC-UHFFFAOYSA-N,SWEZWYGQZZMOHC,Cc1ccc(C(=O)C2(C)N(O)C(C)C(c3cccs3)=[N+]2[O-])cc1,geom_drugs,True,batch1,-5.794026374816895,0.2228352576494217,4.313796043395996,4.721712112426758,1.0487172603607178,1.0523583889007568,0.962864339351654,0.8454599976539612,0.47826087474823,2.0,1.8282477855682373,0.0,0.0,3.636898994445801,0.7274758815765381,0.0,1.0,0.0,0.0,5.0,16.0,2.0,0.0,0.0440666675567626,0.2007786184549331,-5.794026374816895
SWFYYJPIXALPQF-UHFFFAOYSA-N,SWFYYJPIXALPQF,Cc1ccc(NC(=S)N2CCN(c3ncccn3)CC2)c(C)c1,geom_drugs,True,batch1,-6.390960216522217,0.2411548942327499,3.194797277450561,3.6323728561401367,1.8632789850234983,1.0816057920455933,1.0,0.949233889579773,0.6086956262588501,1.0,1.9260681867599487,0.0,0.0,0.7306374311447144,0.9265009760856628,0.0,1.0,0.0,0.0,7.0,20.0,5.0,3.0,0.0,0.3122365772724151,-6.390960216522217
SWHBSYCKEVBSRH-WOJGMQOQSA-N,SWHBSYCKEVBSRH,CCN(CC)c1ccc(/C=N/NC(=O)c2ccoc2C)c(O)c1,geom_drugs,True,batch1,-4.702577590942383,0.2518272995948791,1.244448184967041,2.7868492603302,2.89392614364624,1.0596702098846436,1.0,0.9711086750030518,0.6086956262588501,0.0,2.2126214504241943,0.0,0.0,3.4528398513793945,0.0,0.0,0.7262758016586304,0.0,0.0,7.0,19.0,4.0,2.0,0.2007777839899063,0.5793813467025757,-4.702577590942383
SWPSEYZCRBCPDQ-UHFFFAOYSA-N,SWPSEYZCRBCPDQ,O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Br)cc1,geom_drugs,True,batch1,-6.006344795227051,0.2664735019207001,4.454634666442871,4.615667819976807,1.7668962478637695,1.0756702423095703,1.0,0.9751774072647096,0.52173912525177,1.0,1.8837007284164429,0.0,0.055918201804161,4.9745378494262695,0.3421438634395599,0.1228711158037185,0.5208942294120789,0.0,0.0,4.0,20.0,3.0,2.0,0.0,0.3377974927425384,-6.006344795227051
SWTNIWJSQVINFJ-UHFFFAOYSA-N,SWTNIWJSQVINFJ,CC(=O)c1ccc(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)cc1,geom_drugs,True,batch1,-4.338736534118652,0.2327940911054611,4.015352249145508,5.208510398864746,2.8366341590881348,1.0533332824707031,0.962864339351654,0.8454599976539612,0.47826087474823,1.0,1.9671149253845213,0.0,0.0,7.071206092834473,0.0818574205040931,0.0,0.3519425690174103,0.0,0.0,5.0,15.0,2.0,1.0,0.0890000015497207,0.1352385580539703,-4.338736534118652
SWXDHDDSXWHEMD-UHFFFAOYSA-N,SWXDHDDSXWHEMD,CCCCN1CC(O)=C(c2nc(-c3ccc(Br)cc3)cs2)C1=N,geom_drugs,True,batch1,-4.687211036682129,0.2408587485551834,4.485687255859375,4.845065593719482,1.7321314811706543,1.0952544212341309,1.0,0.896551251411438,0.52173912525177,1.0,2.0075316429138184,0.0,0.0,7.76689863204956,0.2200642079114914,0.0,0.3124722242355346,0.0,0.0,3.0,15.0,1.0,1.0,0.0008750000270083,0.1619315892457962,-4.687211036682129
SWXOBKJOYXEMRX-UHFFFAOYSA-N,SWXOBKJOYXEMRX,O=C(CSc1ncccn1)Nc1ccc(N2CCOCC2)cc1,geom_drugs,True,batch1,-5.515231609344482,0.2425394207239151,1.2994369268417358,2.611636161804199,3.27465295791626,1.043268799781799,1.0,1.0,0.6086956262588501,1.0,2.0431125164031982,0.0,0.0,3.8770148754119873,0.4049689471721649,0.0,0.3566203117370605,0.0,0.0,9.0,19.0,3.0,3.0,0.0612500011920928,0.143164113163948,-5.515231609344482
SWYJYGCPTGKBDS-UHFFFAOYSA-N,SWYJYGCPTGKBDS,Cc1c(Cl)cccc1Nc1ncccc1C(=O)OCC(O)CO,geom_drugs,True,batch1,-4.426958560943604,0.2371583431959152,3.607909440994263,2.78405237197876,0.9501790404319764,1.0381935834884644,0.947514832019806,0.6719930768013,0.47826087474823,1.0,1.8359564542770384,0.0,0.0166106279939413,1.1437373161315918,0.8221291303634644,0.0478033982217311,1.0,0.0,0.0,1.0,13.0,4.0,4.0,0.3519999980926513,0.1436665952205658,-4.426958560943604
SWZPWNPQKJYDCW-UHFFFAOYSA-O,SWZPWNPQKJYDCW,CCOc1cc(C[NH2+]CC(O)c2ccccc2)cc(Cl)c1OC,geom_drugs,True,batch1,-6.127627849578857,0.2896308302879333,2.090453624725342,3.3392174243927,2.1968398094177246,1.1189963817596436,1.0,1.0,0.695652186870575,1.0,1.9453037977218628,0.0,0.1091732010245323,4.325071334838867,0.4235459268093109,0.1498121321201324,0.5333257913589478,0.0,0.0,10.0,25.0,3.0,3.0,0.0,0.2868804037570953,-6.127627849578857
SXASBVFBRMPVPI-UHFFFAOYSA-O,SXASBVFBRMPVPI,COc1ccc2ccccc2c1CNCCC[NH+]1CCOCC1,geom_drugs,True,batch1,-5.234683513641357,0.2440207451581955,3.286628484725952,4.5025177001953125,2.9400362968444824,1.1228100061416626,1.0,1.0,0.6521739363670349,1.0,1.7988570928573608,0.0,0.0079119093716144,6.067019939422607,0.0,0.1235278993844986,0.318514734506607,0.0,0.0,8.0,22.0,2.0,2.0,0.0,0.3447070121765136,-5.234683513641357
SXBJYYWZXKGNLH-UHFFFAOYSA-N,SXBJYYWZXKGNLH,CCc1c(C(=O)NNC(=S)NCCc2ccccc2)csc1C,geom_drugs,True,batch1,-5.494672775268555,0.2303961962461471,4.542037010192871,4.90254020690918,1.828458428382873,1.1292330026626587,1.0,0.8235852122306824,0.47826087474823,2.0,1.803945541381836,0.0,0.0,3.833630084991455,0.4400505423545837,0.0,0.8908731341362,0.0,0.0,8.0,17.0,2.0,1.0,0.0,0.2351916283369064,-5.494672775268555
SXBOFDLFUZFXQZ-UHFFFAOYSA-N,SXBOFDLFUZFXQZ,Nc1nc(NCc2ccc(Cl)cc2)nc(NCCO)c1[N+](=O)[O-],geom_drugs,True,batch1,-5.666064739227295,0.2556129693984985,3.8185160160064697,2.4758501052856445,1.0729689598083496,1.000544786453247,1.0,0.9070757627487184,0.5652173757553101,1.0,1.8362337350845337,0.0,0.022122174501419,5.088882923126221,0.8478510975837708,0.0539765879511833,0.756929874420166,1.0,0.8747173547744751,11.0,16.0,3.0,4.0,0.4401666522026062,0.1771063357591629,-5.666064739227295
SXESSXAFWGKHHG-UHFFFAOYSA-N,SXESSXAFWGKHHG,Cc1ccccc1NC(=O)CNc1ccc(Cl)c(C(F)(F)F)c1,geom_drugs,True,batch1,-6.197032928466797,0.2458625882863998,2.8698079586029053,3.4750962257385254,1.978121280670166,1.002752661705017,1.0,1.0,0.6521739363670349,1.0,2.0763888359069824,0.0,0.0009405608288943,6.366731643676758,0.555126965045929,0.0115394098684191,0.7940627932548523,0.0,0.0,4.0,21.0,3.0,2.0,0.0,0.268331378698349,-6.197032928466797
SXEVDCCFAFCNJO-UHFFFAOYSA-N,SXEVDCCFAFCNJO,Cc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc1Cl,geom_drugs,True,batch1,-6.340482711791992,0.2409573048353195,1.5733803510665894,2.6864495277404785,2.538559675216675,1.0902938842773438,1.0,0.9192217588424684,0.6521739363670349,1.0,1.9511040449142456,0.0,0.0,3.741788864135742,0.700811505317688,0.0,0.714241623878479,1.0,0.9760138392448424,10.0,17.0,3.0,2.0,0.2422000020742416,0.2311837524175644,-6.340482711791992
SXLGIKOIBDEQRS-UHFFFAOYSA-N,SXLGIKOIBDEQRS,S=C(NC1CCCCC1)NN(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-4.9129791259765625,0.1942381411790847,4.554967880249023,4.486082553863525,1.1702347993850708,1.113863825798035,0.8946895599365234,0.7457547783851624,0.4347825944423675,3.0,1.8385764360427856,0.0,0.0,3.693372964859009,0.5696054697036743,0.0,1.0,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.3767072260379791,-4.9129791259765625
SXOKHYRYUFMOIX-UHFFFAOYSA-N,SXOKHYRYUFMOIX,OC(COc1ccc(-c2ccccc2)cc1)CN1CCOCC1,geom_drugs,True,batch1,-5.724601745605469,0.2412084341049194,2.458979845046997,1.5978732109069824,2.4714794158935547,1.0794838666915894,1.0,1.0,0.6086956262588501,1.0,1.6966196298599243,0.0,0.0,5.314381122589111,0.3336880803108215,0.0,0.8504685759544373,0.0,0.0,5.0,22.0,1.0,2.0,0.0,0.104228176176548,-5.724601745605469
SXPMGQUMFCZBSU-UHFFFAOYSA-O,SXPMGQUMFCZBSU,CCCCN(C)C(=O)C1CC[NH+](CCCc2ccccc2)CC1,geom_drugs,True,batch1,-4.9776291847229,0.2555033266544342,3.688206195831299,4.459897994995117,3.0081262588500977,1.2075124979019165,1.0,1.0,0.6086956262588501,0.0,2.153942346572876,0.0,0.0121077466756105,5.444890022277832,0.0,0.0853598043322563,0.7668282985687256,0.0,0.0,10.0,31.0,3.0,1.0,0.0,0.1501542925834655,-4.9776291847229
SXQWQADHMLIOMM-UHFFFAOYSA-N,SXQWQADHMLIOMM,CN1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)CC1,geom_drugs,True,batch1,-5.270441055297852,0.2515721321105957,1.540453314781189,3.041248321533203,2.6047356128692627,1.1122007369995115,1.0,1.0,0.782608687877655,1.0,2.0479159355163574,0.0,0.0244100093841552,1.1139100790023804,0.7720114588737488,0.0724528580904007,1.0,0.0,0.0,9.0,24.0,7.0,2.0,0.0694999992847442,0.4582851231098175,-5.270441055297852
SXRFTDYSHNAQLS-UHFFFAOYSA-N,SXRFTDYSHNAQLS,Cc1ccc(C(=O)NNC(=S)NCC2CCCO2)cc1[N+](=O)[O-],geom_drugs,True,batch1,-5.527802467346191,0.2036773711442947,5.012716770172119,5.544093132019043,3.078228235244751,1.047168493270874,0.8453060984611511,0.6719930768013,0.4347825944423675,1.0,1.7603188753128052,0.0,0.0,2.81881046295166,0.0,0.0,0.4541637897491455,0.0,0.0,1.0,13.0,3.0,0.0,0.2845624983310699,0.2197797000408172,-5.527802467346191
SXZGKESDDFIMCQ-UHFFFAOYSA-N,SXZGKESDDFIMCQ,CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(CCO)C1,geom_drugs,True,batch1,-6.152245044708252,0.2493374794721603,3.234205961227417,3.8014614582061768,1.5955684185028076,1.129749059677124,1.0,1.0,0.5652173757553101,1.0,1.8874136209487915,0.0,0.0198801606893539,5.527559280395508,0.3793508112430572,0.0770230963826179,0.7735466361045837,1.0,0.3675978779792785,8.0,25.0,1.0,4.0,0.0,0.274889200925827,-6.152245044708252
SXZXLSUWQJLZSZ-UHFFFAOYSA-N,SXZXLSUWQJLZSZ,Cc1ccc(CSC(Nc2ccc(F)cc2)=C(C#N)C#N)cc1,geom_drugs,True,batch1,-5.244174957275391,0.2206944078207016,4.611714839935303,5.056286334991455,1.8244975805282595,1.036329746246338,0.9111444354057312,0.8235852122306824,0.3913043439388275,1.0,2.02232027053833,0.0,0.0,6.002309322357178,0.0,0.0,0.3043370246887207,0.0,0.0,6.0,17.0,0.0,1.0,0.0,0.2176670283079147,-5.244174957275391
SYAMTYKSMSMLCB-UHFFFAOYSA-N,SYAMTYKSMSMLCB,COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1OC,geom_drugs,True,batch1,-6.03163480758667,0.2502136826515198,2.822746515274048,3.95589542388916,2.131265163421631,1.085591435432434,1.0,1.0,0.695652186870575,1.0,1.843323826789856,0.0,0.0203413572162389,5.245535373687744,0.0,0.1157991141080856,0.4038721024990082,0.0,0.0,9.0,24.0,4.0,2.0,0.0,0.1546339988708496,-6.03163480758667
SYBCUOXUTNMRLI-UHFFFAOYSA-N,SYBCUOXUTNMRLI,COc1ccc(NC(C)=O)cc1CNC(=O)CN1CCOCC1,geom_drugs,True,batch1,-6.407377243041992,0.251268059015274,0.3508316576480865,1.53621244430542,3.419721841812134,1.0772186517715454,1.0,1.0,0.782608687877655,0.0,2.1421656608581543,0.0,0.0,2.6998870372772217,0.0,0.0,0.6435412168502808,1.0,0.5971238613128662,8.0,27.0,5.0,3.0,0.2369047552347183,0.288843959569931,-6.407377243041992
SYCYGZBSKBAQQD-UHFFFAOYSA-N,SYCYGZBSKBAQQD,CCOCCCNCc1cccc(OCc2ccc(F)cc2)c1,geom_drugs,True,batch1,-5.0413031578063965,0.2959954142570495,0.669161319732666,2.364287614822388,2.8860859870910645,1.105433702468872,1.0,1.0,0.6521739363670349,0.0,2.2000036239624023,0.0,0.1006902530789375,4.470664978027344,0.3625287413597107,0.1507610976696014,1.0,0.0,0.0,11.0,25.0,2.0,3.0,0.0,0.3376965820789337,-5.0413031578063965
SYGPPEAHRMCJLN-UHFFFAOYSA-N,SYGPPEAHRMCJLN,C=CCn1c2c(c(=O)[nH]c1=S)CN(C(C)c1ccccc1)CN2,geom_drugs,True,batch1,-5.988980770111084,0.2414684146642685,3.2130119800567627,4.586535930633545,2.39955472946167,1.0702508687973022,1.0,1.0,0.6086956262588501,1.0,1.7305680513381958,0.0,0.0,6.570637226104736,0.1229600459337234,0.0,0.4924761652946472,0.0,0.0,6.0,24.0,2.0,0.0,0.0,0.2267529964447021,-5.988980770111084
SYKLCRHFGLITIY-UHFFFAOYSA-O,SYKLCRHFGLITIY,CN1CC[NH+](CCCC(=O)c2ccc(C3CCCC3)cc2)CC1,geom_drugs,True,batch1,-5.298104763031006,0.2928520143032074,0.9781538248062134,2.2453207969665527,2.75633192062378,1.1667957305908203,1.0,1.0,0.6521739363670349,0.0,2.2371273040771484,0.0,0.0948740169405937,4.350273609161377,0.683689534664154,0.1320700198411941,0.4672561287879944,0.0,0.0,12.0,28.0,2.0,1.0,0.0,0.1245610639452934,-5.298104763031006
SYPLOYPHKMSNCI-XNTDXEJSSA-N,SYPLOYPHKMSNCI,CCN(CC)c1nc2cc(C)ccc2cc1/C=C(\C#N)C(N)=O,geom_drugs,True,batch1,-5.3216552734375,0.251810222864151,3.776039123535156,4.714508056640625,1.9687674045562744,1.0601290464401243,1.0,0.94516521692276,0.52173912525177,0.0,2.1635000705718994,0.0,0.0,8.163788795471191,0.1027165055274963,0.0,0.4060597419738769,0.0,0.0,4.0,18.0,2.0,1.0,0.1534000039100647,0.3282871544361114,-5.3216552734375
SYQJHWKHJNZWMU-UHFFFAOYSA-N,SYQJHWKHJNZWMU,NNc1cc([N+](=O)[O-])cc2c1C(=O)N(Cc1ccccc1)S2=O,geom_drugs,True,batch1,-8.222413063049316,0.2310326248407364,1.9625322818756104,1.373432993888855,2.2166459560394287,0.9610896110534668,1.0,1.0,0.739130437374115,3.0,1.8670721054077148,0.0,0.0,4.30648136138916,0.7613450884819031,0.0,0.6700941920280457,0.0,0.0,2.0,19.0,3.0,1.0,0.3660624921321869,0.5415230393409729,-8.222413063049316
SYQZMUQJMNWNJJ-UHFFFAOYSA-N,SYQZMUQJMNWNJJ,CCn1c(C)cc2c(c1=O)C(c1ccncc1)C(C#N)=C(N)O2,geom_drugs,True,batch1,-5.458192348480225,0.2560351490974426,3.321252822875977,4.031550407409668,1.627137303352356,0.9969032406806946,1.0,0.9970521926879884,0.5652173757553101,0.0,2.3470027446746826,0.0,0.0,3.437810182571411,0.3536649644374847,0.0,0.7724394202232361,0.0,0.0,9.0,20.0,3.0,2.0,0.2827500104904175,0.6326596140861511,-5.458192348480225
SYXHNTDODQISCA-UHFFFAOYSA-N,SYXHNTDODQISCA,CCOC(=O)NC(=O)c1cn(Nc2ccccc2)c(=O)[nH]c1=O,geom_drugs,True,batch1,-6.819767951965332,0.2526050806045532,3.3486557006835938,3.7571096420288086,1.8737976551055908,0.9622365832328796,1.0,0.8932783007621765,0.6086956262588501,2.0,1.986102104187012,0.0,0.0261644106358289,4.633316516876221,0.4265587627887726,0.0437284596264362,0.8468561172485352,0.0,0.0,6.0,16.0,4.0,1.0,0.4614073932170868,0.1665632277727127,-6.819767951965332
SZLKYLKGKTXXLR-HTXNQAPBSA-O,SZLKYLKGKTXXLR,CCCOc1ccc(C(=O)O/N=C2\CC(C)[NH+](C)CC2C)cc1,geom_drugs,True,batch1,-5.114675998687744,0.2636907398700714,0.5232649445533752,2.1045212745666504,3.388114213943481,1.1343082189559937,1.0,1.0,0.6521739363670349,0.0,2.124340534210205,0.0,0.0296429693698883,4.308770179748535,0.1679248511791229,0.0806174427270889,1.0,0.0,0.0,6.0,21.0,4.0,2.0,0.0,0.2097026258707046,-5.114675998687744
SZMWUAAJZGGOJU-UHFFFAOYSA-N,SZMWUAAJZGGOJU,CC(C)(C)c1ccc(OCc2nnc(SCC(N)=O)n2N)cc1,geom_drugs,True,batch1,-7.456410884857178,0.2210087478160858,0.5927613377571106,1.8671897649765008,3.3391473293304443,1.0878852605819702,1.0,0.9192217588424684,0.6521739363670349,3.0,1.7998870611190796,0.0,0.0,6.430654048919678,0.3064369559288025,0.0,1.0,0.0,0.0,8.0,17.0,5.0,3.0,0.5839285850524902,0.3742658197879791,-7.456410884857178
SZMXTNNXRAJZDD-UHFFFAOYSA-N,SZMXTNNXRAJZDD,CN1CCC(N(CCc2ccccc2)C(=O)CCC(=O)O)CC1,geom_drugs,True,batch1,-4.6210103034973145,0.2909353375434875,3.408897638320923,4.561434268951416,2.564333438873291,1.1190824508666992,1.0,1.0,0.6086956262588501,0.0,2.1999528408050537,0.0,0.0898521468043327,1.8883506059646609,0.4641624093055725,0.1381405293941497,0.4064890742301941,0.0,0.0,10.0,30.0,3.0,1.0,0.0085000004619359,0.2616817951202392,-4.6210103034973145
SZTCDGWWNAHPIP-UHFFFAOYSA-N,SZTCDGWWNAHPIP,CCCC(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)CC)CC1,geom_drugs,True,batch1,-5.593196392059326,0.2504306435585022,4.123530387878418,3.8073346614837646,0.670093834400177,1.125677466392517,1.0,0.953302562236786,0.47826087474823,0.0,2.124154090881348,0.0,0.0,5.50701379776001,0.672875702381134,0.0,0.6870787143707275,0.0,0.0,8.0,22.0,3.0,3.0,0.0,0.2118238061666488,-5.593196392059326
SZTUOCWDJQXLRA-UHFFFAOYSA-N,SZTUOCWDJQXLRA,CCOC(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O,geom_drugs,True,batch1,-6.284281253814697,0.2530692517757416,2.027605056762696,2.902399063110352,1.8386269807815552,1.043354868888855,1.0,1.0,0.739130437374115,1.0,2.069495677947998,0.0,0.0234091710299253,4.804886817932129,0.6139533519744873,0.0445692092180252,1.0,0.0,0.0,7.0,23.0,5.0,3.0,0.2058333307504654,0.1641356498003006,-6.284281253814697
SZYGNVIWMLFTLJ-UHFFFAOYSA-N,SZYGNVIWMLFTLJ,O=C(CSC(=S)N1CCCC1)Nc1cc2c(cc1Br)OCCO2,geom_drugs,True,batch1,-5.002907752990723,0.2406869977712631,2.8628034591674805,4.312649250030518,2.2659595012664795,1.1052902936935425,1.0,0.8235852122306824,0.5652173757553101,1.0,2.0802574157714844,0.0,0.0,3.423644542694092,0.4386906921863556,0.0,0.4897802174091339,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.13905930519104,-5.002907752990723
SZZKTTCVMGZDMZ-UHFFFAOYSA-O,SZZKTTCVMGZDMZ,O=C(CNC1CCCCCC1)Nc1ccc([NH+]2CCCC2)cc1,geom_drugs,True,batch1,-5.556120872497559,0.2558005750179291,0.2505821585655212,1.9067705869674685,3.4085209369659424,1.1519999504089355,1.0,1.0,0.6086956262588501,2.0,1.8748692274093628,0.0,0.0568251311779022,3.987742424011232,0.21064093708992,0.1327224820852279,0.2517595887184143,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1648156344890594,-5.556120872497559
TTXBPVDVCMPYNI-UHFFFAOYSA-N,TTXBPVDVCMPYNI,CCN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1,geom_drugs,True,batch1,-5.036059856414795,0.2454497367143631,4.332279682159424,5.2394890785217285,2.8789596557617188,1.0761290788650513,1.0,1.0,0.52173912525177,1.0,1.9810376167297363,0.0,0.0092268222942948,5.562990188598633,0.1899290233850479,0.0745293200016021,0.4019435048103332,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.1923174411058426,-5.036059856414795
TTXQHCXQGGQORS-UHFFFAOYSA-N,TTXQHCXQGGQORS,COc1ccc(NC(=O)NC2CCN(C(C)C)CC2)c(OC)c1,geom_drugs,True,batch1,-5.14573860168457,0.2668097615242004,2.4332759380340576,3.5099987983703613,2.289731502532959,1.123469591140747,1.0,1.0,0.695652186870575,0.0,2.158262252807617,0.0,0.0363475382328033,1.5295072793960571,0.4798075258731842,0.0730221569538116,1.0,0.0,0.0,10.0,25.0,5.0,2.0,0.0393055565655231,0.1627728343009948,-5.14573860168457
TUHSOHQTHPQVTG-UHFFFAOYSA-N,TUHSOHQTHPQVTG,CCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1N,geom_drugs,True,batch1,-5.536116600036621,0.2409220188856125,1.688671350479126,2.8316657543182373,3.1920409202575684,1.0920143127441406,1.0,0.8235852122306824,0.6521739363670349,1.0,2.097972869873047,0.0,0.0,2.133407592773437,0.4390123784542084,0.0,0.8981011509895325,0.0,0.0,4.0,17.0,6.0,2.0,0.3752857148647308,0.1746982187032699,-5.536116600036621
TUJNOWORNNXEAJ-UHFFFAOYSA-N,TUJNOWORNNXEAJ,COc1ccc(C2SCC(=O)N2Nc2ncc(Cl)cc2Cl)cc1,geom_drugs,True,batch1,-5.61837911605835,0.2521021366119385,3.169334650039673,4.1312575340271,3.111745834350586,1.052759885787964,1.0,0.8689863085746765,0.6521739363670349,0.0,2.242680072784424,0.0,0.0,3.9384219646453857,0.3457890152931213,0.0,1.0,0.0,0.0,5.0,14.0,4.0,0.0,0.0,0.2553530931472778,-5.61837911605835
TUKLJPDLUWPHSF-UHFFFAOYSA-N,TUKLJPDLUWPHSF,COc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1C,geom_drugs,True,batch1,-5.037063121795654,0.2038513571023941,4.522295951843262,4.420846939086914,0.5323014855384827,0.997763454914093,0.8316287398338318,0.6938678622245789,0.4347825944423675,1.0,1.9560397863388064,0.0,0.0,2.223472833633423,0.2777310311794281,0.0,0.3991931974887848,0.0,0.0,6.0,12.0,2.0,4.0,0.1899999976158142,0.1423482000827789,-5.037063121795654
TULCJACHERWGRK-UHFFFAOYSA-N,TULCJACHERWGRK,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1Cl,geom_drugs,True,batch1,-6.308025360107422,0.2419954538345337,1.9921420812606807,2.891234874725342,3.0803983211517334,1.0553405284881592,1.0,1.0,0.695652186870575,1.0,1.972570538520813,0.0,0.0,5.140839099884033,0.1890373080968856,0.0,0.7789708971977234,0.0,0.0,8.0,21.0,4.0,3.0,0.0,0.1512186378240585,-6.308025360107422
TULIQJIURJOSMC-UHFFFAOYSA-N,TULIQJIURJOSMC,O=C(CSCc1ccccc1Cl)NNC(=S)Nc1ccccc1,geom_drugs,True,batch1,-5.916341781616211,0.2406695038080215,3.0208325386047363,3.4237518310546875,3.310966968536377,1.1064373254776,1.0,0.93301922082901,0.6086956262588501,1.0,1.9999165534973145,0.0,0.0,3.6796352863311768,0.3299288153648376,0.0,0.3573957085609436,0.0,0.0,3.0,16.0,3.0,0.0,0.0,0.1823455393314361,-5.916341781616211
TUMWRGAABYOSEC-XMHGGMMESA-N,TUMWRGAABYOSEC,COc1ccccc1N1CCN(/N=C/c2cccc(O)c2)CC1,geom_drugs,True,batch1,-6.450521945953369,0.2420984953641891,0.9777173399925232,2.5301432609558105,2.7351644039154053,1.05284583568573,1.0,1.0,0.695652186870575,1.0,1.6665546894073486,0.0,0.0,5.257521629333496,0.3183932602405548,0.0,0.6477082967758179,0.0,0.0,3.0,24.0,4.0,3.0,0.0,0.2846198976039886,-6.450521945953369
TVXFBKSCZCFISK-UHFFFAOYSA-N,TVXFBKSCZCFISK,FC(F)(F)c1ccccc1NC(=S)N1CCc2ccccc2C1,geom_drugs,True,batch1,-5.966203689575195,0.2564024627208709,4.299079895019531,4.43329668045044,0.710080623626709,1.0007168054580688,1.0,0.9970521926879884,0.52173912525177,0.0,2.1748175621032715,0.0,0.0016928276745602,6.007362365722656,0.6244363784790039,0.0121426125988364,0.5839003920555115,0.0,0.0,7.0,20.0,2.0,2.0,0.0,0.1967401802539825,-5.966203689575195
TWCJHCRWIKYKOB-UHFFFAOYSA-O,TWCJHCRWIKYKOB,c1cc2c(cc1CN1CC[NH+](C3CCCCCC3)CC1)OCO2,geom_drugs,True,batch1,-5.864673137664795,0.2708084881305694,3.7686920166015625,4.766770839691162,3.26292371749878,1.1274265050888062,1.0,1.0,0.5652173757553101,0.0,2.349021673202514,0.0,0.0453225076198577,3.950573682785034,0.0,0.1043542250990867,0.833526611328125,0.0,0.0,6.0,32.0,2.0,0.0,0.0,0.1276496350765228,-5.864673137664795
TWFBQVYJVVPGEV-UHFFFAOYSA-N,TWFBQVYJVVPGEV,CCN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,geom_drugs,True,batch1,-5.998256683349609,0.2944274842739105,1.550031304359436,2.663501024246216,2.4590489864349365,1.1140931844711304,1.0,1.0,0.695652186870575,1.0,1.857179880142212,0.0,0.1196993142366409,3.977187156677246,0.5360482931137085,0.1392106115818023,1.0,0.0,0.0,4.0,24.0,2.0,2.0,0.0,0.1995248645544052,-5.998256683349609
TWINAQGAIHIRHU-UHFFFAOYSA-N,TWINAQGAIHIRHU,CCN(CC)C(=O)C1CCCN(Cc2ccc3c(c2)OCO3)C1,geom_drugs,True,batch1,-5.830644130706787,0.2976019382476806,3.5488080978393555,3.2787187099456787,2.419407844543457,1.1062365770339966,1.0,1.0,0.5652173757553101,0.0,2.2319140434265137,0.0,0.1042875200510025,4.161703586578369,0.6583088040351868,0.1314162909984588,0.2915810346603393,0.0,0.0,10.0,20.0,3.0,3.0,0.0,0.1382123678922653,-5.830644130706787
TWJCDJXLJCCMEU-UHFFFAOYSA-N,TWJCDJXLJCCMEU,COc1ccc(CCN(C)Cc2ccc(F)cc2F)cc1OC,geom_drugs,True,batch1,-5.535404205322266,0.275948703289032,3.009019136428833,3.4246346950531006,1.637445330619812,1.0629104375839231,1.0,1.0,0.6521739363670349,0.0,2.213057041168213,0.0,0.05386408790946,4.093514919281006,0.0,0.1315258294343948,1.0,0.0,0.0,6.0,27.0,3.0,2.0,0.0,0.1406455636024475,-5.535404205322266
TWLJFTHBOJPDFE-UHFFFAOYSA-N,TWLJFTHBOJPDFE,Cc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1,geom_drugs,True,batch1,-6.099826812744141,0.2401698231697082,0.4551750421524048,1.4937609434127808,2.979553461074829,1.1641004085540771,1.0,0.9970521926879884,0.6521739363670349,1.0,1.779853582382202,0.0,0.0,2.656636476516724,0.7243226170539856,0.0,0.6674331426620483,0.0,0.0,8.0,20.0,4.0,3.0,0.0,0.2368916869163513,-6.099826812744141
TWLYIKKPVHFAFO-UHFFFAOYSA-N,TWLYIKKPVHFAFO,CCn1c(=O)c(C(=O)CC#N)c(N)n(Cc2ccccc2)c1=O,geom_drugs,True,batch1,-5.840173244476318,0.2603779733181,4.139915466308594,5.272001266479492,2.392538070678711,1.000946283340454,1.0,0.8714034557342529,0.52173912525177,1.0,1.905272841453552,0.0,0.0328006632626056,4.25733757019043,0.3641503751277923,0.043377436697483,0.58489590883255,0.0,0.0,6.0,17.0,3.0,1.0,0.3634285628795624,0.210170567035675,-5.840173244476318
TWPHXWSLLFGVKN-XSFVSMFZSA-N,TWPHXWSLLFGVKN,Cc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)cc1C,geom_drugs,True,batch1,-5.346615314483643,0.2411541789770126,0.8159921169281006,2.4540317058563232,3.2203891277313232,1.0816344022750854,1.0,1.0,0.6086956262588501,1.0,1.8176277875900269,0.0,0.0,2.5616745948791504,0.7741548418998718,0.0,1.0,0.0,0.0,7.0,20.0,3.0,2.0,0.0,0.1259655654430389,-5.346615314483643
TWRXIBCJDHRIIO-UHFFFAOYSA-N,TWRXIBCJDHRIIO,O=C(O)c1ccccc1NCN1C(=O)C2CC=C(Cl)CC2C1=O,geom_drugs,True,batch1,-6.679301738739014,0.255695641040802,0.0662610605359077,1.7259215116500854,3.3949224948883057,1.0001720190048218,1.0,1.0,0.95652174949646,0.0,2.264880657196045,0.0,0.0,2.342926502227783,0.0795703828334808,0.0,0.7453671097755432,0.0,0.0,8.0,26.0,6.0,3.0,0.445166677236557,0.4031941294670105,-6.679301738739014
TWSYGYLBLNEFRR-UHFFFAOYSA-N,TWSYGYLBLNEFRR,COc1ccccc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1,geom_drugs,True,batch1,-6.638811111450195,0.24170783162117,1.4163153171539309,2.8804500102996826,2.577364921569824,1.0629677772521973,1.0,0.8195165395736694,0.695652186870575,1.0,1.9728426933288568,0.0,0.0,3.3618571758270264,0.6898950338363647,0.0,0.176784411072731,0.0,0.0,7.0,15.0,5.0,2.0,0.4645833373069763,0.3018443882465362,-6.638811111450195
TXCIEDNJYURDAB-UHFFFAOYSA-N,TXCIEDNJYURDAB,O=C(Cn1cnnn1)NC1CCCN(Cc2ccccc2F)C1,geom_drugs,True,batch1,-6.658650875091553,0.3089890778064728,4.066969394683838,4.727492332458496,2.7698585987091064,1.0240859985351562,1.0,1.0,0.5652173757553101,1.0,1.8732151985168457,0.0,0.1451414227485656,3.054565668106079,0.5987405776977539,0.1459109336137771,1.0,0.0,0.0,4.0,22.0,1.0,1.0,0.0379523821175098,0.1470604389905929,-6.658650875091553
TXCMBNVMHYLLGZ-UHFFFAOYSA-O,TXCMBNVMHYLLGZ,CCOc1ccc(NC(=S)[NH2+]c2ccc(C)c([N+](=O)[O-])c2)cc1,geom_drugs,True,batch1,-4.365281105041504,0.2520481646060943,3.4038922786712646,4.700627326965332,2.5938029289245605,1.0540502071380615,1.0,0.7457547783851624,0.52173912525177,0.0,2.168073892593384,0.0,0.0,8.739081382751465,0.0,0.0,0.3398067951202392,0.0,0.0,4.0,14.0,3.0,2.0,0.1750833392143249,0.2679280340671539,-4.365281105041504
TXXOZJGNPSPZEV-UHFFFAOYSA-N,TXXOZJGNPSPZEV,CCOc1ccc(N2C(=O)CN=C2Nc2ccccc2Cl)cc1,geom_drugs,True,batch1,-4.680880546569824,0.2579482793807983,4.129851341247559,4.990898132324219,2.891639947891236,1.0217061042785645,1.0,0.8073705434799194,0.52173912525177,0.0,2.400808572769165,0.0,0.0091215660795569,5.14711856842041,0.2158629149198532,0.0470686182379722,0.5383005142211914,0.0,0.0,2.0,14.0,3.0,0.0,0.0,0.1204142272472381,-4.680880546569824
TXYIFVDECCPRPY-UHFFFAOYSA-N,TXYIFVDECCPRPY,Nc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O,geom_drugs,True,batch1,-3.837275981903076,0.2832456827163696,4.436502456665039,5.453653812408447,1.9713752269744875,1.0108100175857544,1.0,0.8535974025726318,0.4347825944423675,0.0,2.249626398086548,0.0,0.0634304508566856,3.1276237964630127,0.0,0.1270271390676498,0.2303103506565094,0.0,0.0,2.0,20.0,3.0,1.0,0.0663999989628791,0.2141020745038986,-3.837275981903076
TYADSDLZWCLQEI-UHFFFAOYSA-N,TYADSDLZWCLQEI,CN(CCOc1ccccc1)CC(=O)Nc1cccc(C#N)c1,geom_drugs,True,batch1,-4.802181243896484,0.2583815157413482,4.143284797668457,4.68594217300415,2.9433465003967285,1.0518423318862915,1.0,1.0,0.52173912525177,0.0,2.382805585861206,0.0,0.0138672571629285,5.486839771270752,0.0,0.1025229692459106,0.7415202260017395,0.0,0.0,7.0,22.0,2.0,1.0,0.0357333347201347,0.1299015879631042,-4.802181243896484
TYIFLICXKFAKRB-UHFFFAOYSA-N,TYIFLICXKFAKRB,COc1ccccc1NC(NC(=O)c1ccccn1)C(Cl)(Cl)Cl,geom_drugs,True,batch1,-4.510836601257324,0.153705820441246,5.297353267669678,6.197024822235107,2.923107862472534,1.0766738653182983,0.6896921992301941,0.5722878575325012,0.3478260934352875,2.0,1.854471206665039,0.0,0.0,7.541030406951904,0.0,0.0,0.4915136098861694,0.0,0.0,2.0,11.0,2.0,2.0,0.0216666664928197,0.1720110177993774,-4.510836601257324
TYLPTGMQARBNQU-UHFFFAOYSA-N,TYLPTGMQARBNQU,O=C(O)c1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1,geom_drugs,True,batch1,-5.889125347137451,0.2523301839828491,2.234757900238037,1.5232082605361938,2.627657890319824,0.9540932178497314,1.0,1.0,0.695652186870575,1.0,1.7946144342422483,0.0,0.0,1.3741064071655271,0.6402729749679565,0.0,1.0,1.0,0.9360758662223816,9.0,18.0,3.0,2.0,0.2346999943256378,0.1616150438785553,-5.889125347137451
TYQWNVKREOIFGY-UHFFFAOYSA-N,TYQWNVKREOIFGY,COc1ccc(CN2CCN(c3ccccc3F)CC2)cc1O,geom_drugs,True,batch1,-7.741910457611084,0.3041622042655945,2.8662235736846924,3.792590618133545,2.2106192111968994,1.0466523170471191,1.0,1.0,0.6086956262588501,1.0,1.797710657119751,0.0,0.1373047828674316,3.587505578994751,0.535756528377533,0.1425571888685226,1.0,0.0,0.0,5.0,26.0,2.0,3.0,0.0,0.2285987883806228,-7.741910457611084
TYUVMPIYKFBLEE-UHFFFAOYSA-N,TYUVMPIYKFBLEE,O=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1F,geom_drugs,True,batch1,-4.832128524780273,0.2406551539897918,4.441958904266357,5.74033784866333,2.5320866107940674,0.9335340261459352,0.8058804273605347,0.5710717439651489,0.47826087474823,0.0,2.3761606216430664,0.0,0.0495638437569141,2.628422498703003,0.7518206238746643,0.0537818893790245,0.8183501362800598,0.0,0.0,4.0,10.0,4.0,1.0,0.2696666717529297,0.2179734706878662,-4.832128524780273
TYUWCWGBNRWSPV-UHFFFAOYSA-N,TYUWCWGBNRWSPV,S=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.404186248779297,0.2996463179588318,4.625270366668701,5.908327579498291,3.1004977226257324,1.1130036115646362,1.0,1.0,0.47826087474823,0.0,2.182161569595337,0.0,0.1090430244803428,4.05875301361084,0.4838394820690155,0.1311191767454147,0.9667800664901732,0.0,0.0,6.0,22.0,1.0,1.0,0.0,0.1323155760765075,-5.404186248779297
TZFGXOGXSRKYOI-UHFFFAOYSA-O,TZFGXOGXSRKYOI,CC(=O)Nc1ccc(OCC(O)C[NH+]2C(C)CCCC2C)cc1,geom_drugs,True,batch1,-6.096293926239014,0.2778027355670929,1.2267913818359375,2.716358661651612,2.568856239318848,1.151111125946045,1.0,1.0,0.6521739363670349,1.0,1.852042555809021,0.0,0.0834853574633598,3.90129327774048,0.4843835830688476,0.0944078564643859,1.0,0.0,0.0,3.0,19.0,4.0,4.0,0.0399999991059303,0.1673630774021148,-6.096293926239014
TZLHGBGGZHARSI-UHFFFAOYSA-N,TZLHGBGGZHARSI,CN(C)c1cccc(C(=O)NNC(=S)NC2CC3CCC2C3)c1,geom_drugs,True,batch1,-5.440604209899902,0.2406182438135147,4.214837074279785,5.321319103240967,1.8826223611831665,1.10996413230896,1.0,0.8754721879959106,0.52173912525177,1.0,1.88629961013794,0.0,0.0,6.202038764953613,0.3126770555973053,0.0,0.5312447547912598,0.0,0.0,9.0,18.0,3.0,1.0,0.0,0.2736850380897522,-5.440604209899902
TZMWHPKPISYJCM-UHFFFAOYSA-O,TZMWHPKPISYJCM,CC1(C(O)(C#CC[NH+]2CCCCC2)c2ccccc2)CCCC1,geom_drugs,True,batch1,-5.064291477203369,0.2576062381267547,3.4181129932403564,4.397922992706299,1.841323971748352,1.1687742471694946,1.0,1.0,0.5652173757553101,1.0,1.725287675857544,0.0,0.0387894883751869,1.6873196363449097,0.2432024925947189,0.1374619156122207,1.0,0.0,0.0,6.0,27.0,2.0,1.0,0.0,0.1779619455337524,-5.064291477203369
TZRVOWVPEOMNQZ-UHFFFAOYSA-N,TZRVOWVPEOMNQZ,CCOc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,geom_drugs,True,batch1,-4.940986156463623,0.2415803074836731,3.784160614013672,3.7105963230133057,0.7122269868850708,1.0667240619659424,1.0,0.9970521926879884,0.5652173757553101,1.0,2.068089485168457,0.0,0.0,3.937889575958252,0.4550518989562988,0.0,0.3595011830329895,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.1225660964846611,-4.940986156463623
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TZWKLUXOJQJOQW-UHFFFAOYSA-N,TZWKLUXOJQJOQW,CC(C)=CCN1CCN(CCCc2ccccc2)CC1CCO,geom_drugs,True,batch1,-5.537396430969238,0.2484945207834243,2.7781789302825928,3.805756092071533,2.8661062717437744,1.2034695148468018,1.0,1.0,0.5652173757553101,1.0,1.8008246421813965,0.0,0.0187408383935689,5.964614391326904,0.3096798658370971,0.1266564130783081,0.6130301356315613,0.0,0.0,3.0,29.0,1.0,0.0,0.0,0.2264202833175659,-5.537396430969238
TZZBXEPUENOQNG-UHFFFAOYSA-N,TZZBXEPUENOQNG,Cc1cccc(NC(=O)c2ccc(NCCO)c([N+](=O)[O-])c2)n1,geom_drugs,True,batch1,-5.869046688079834,0.2463726550340652,4.0683465003967285,4.470536708831787,1.0085632801055908,0.9938064813613892,1.0,0.8454599976539612,0.6086956262588501,1.0,2.0456113815307617,0.0,0.0,3.3791425228118896,0.0,0.0,0.7964922785758972,0.0,0.0,6.0,16.0,5.0,3.0,0.5978124737739563,0.3151075541973114,-5.869046688079834
TZZSRMGVRJRGPX-UHFFFAOYSA-N,TZZSRMGVRJRGPX,N/C(=N\OC(=O)CCC1CCCCC1)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch1,-4.770845413208008,0.2122029215097427,4.531995296478272,4.612608432769775,0.4863764941692352,1.0575484037399292,0.880858302116394,0.6201061010360718,0.47826087474823,1.0,2.032357931137085,0.0,0.0001784502965165,7.583896636962891,0.1593715101480484,0.0435687191784381,0.7542532682418823,0.0,0.0,4.0,11.0,4.0,0.0,0.4554285705089569,0.2517570853233337,-4.770845413208008
UACPDGXUCDIMPV-UHFFFAOYSA-N,UACPDGXUCDIMPV,CCN1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,geom_drugs,True,batch1,-5.758152961730957,0.2653385996818542,0.1718098819255828,1.625275492668152,3.4087398052215576,1.129605770111084,1.0,1.0,0.782608687877655,2.0,2.065549373626709,0.0,0.0776574984192848,4.592741966247559,0.6214037537574768,0.1261208653450012,0.4763142168521881,0.0,0.0,10.0,28.0,6.0,2.0,0.0154999997466802,0.3582768440246582,-5.758152961730957
UAFLXTKCALVKOV-UHFFFAOYSA-N,UAFLXTKCALVKOV,Nc1nnc(SCC(=O)Nc2ccccc2N2CCOCC2)s1,geom_drugs,True,batch1,-5.057514667510986,0.2419816106557846,3.5878329277038574,2.87365984916687,0.5894856452941895,1.0556845664978027,1.0,0.4466391503810882,0.52173912525177,1.0,1.94084906578064,0.0,0.0,3.783785581588745,0.3502866923809051,0.0,0.9598487615585328,0.0,0.0,6.0,8.0,5.0,4.0,0.3972619175910949,0.1615665405988693,-5.057514667510986
UAMAZXUZRFKZDN-UHFFFAOYSA-N,UAMAZXUZRFKZDN,O=C(CC(NCc1ccccn1)C(=O)O)Nc1ccccc1Cl,geom_drugs,True,batch1,-5.484266757965088,0.2878520786762237,0.1184175610542297,1.8410347700119016,3.3638179302215576,1.035813570022583,1.0,0.8811323046684265,0.695652186870575,1.0,2.065871477127075,0.0,0.0998101159930229,2.1644532680511475,0.8315978646278381,0.1304981261491775,1.0,1.0,0.894425094127655,6.0,15.0,6.0,4.0,0.5220000147819519,0.1623053103685379,-5.484266757965088
UAOJEWOWOMYYHH-UHFFFAOYSA-N,UAOJEWOWOMYYHH,NC(=O)c1c(NC(=S)Nc2ccc(F)cc2)sc2c1CCCC2,geom_drugs,True,batch1,-4.051542282104492,0.220702514052391,5.517311096191406,4.344340324401856,-0.814225435256958,1.0361863374710083,0.9111444354057312,0.7976417541503906,0.3913043439388275,1.0,1.7304621934890747,0.0,0.0,5.6982011795043945,0.2612411081790924,0.0,0.7108078598976135,0.0,0.0,3.0,15.0,0.0,2.0,0.0,0.1866814643144607,-4.051542282104492
UARXKDKTPHIBCN-UHFFFAOYSA-N,UARXKDKTPHIBCN,CCN(CC)C(NC(=O)c1ccccc1)C(=O)c1ccccc1,geom_drugs,True,batch1,-5.036314010620117,0.2382673025131225,4.62595796585083,5.255106449127197,2.086268901824951,1.0853619575500488,0.9888078570365906,0.8714034557342529,0.47826087474823,1.0,2.075117349624634,0.0,0.0,7.057363986968994,0.1276575773954391,0.0,0.1340637803077697,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.2241001278162002,-5.036314010620117
UASOCGWCZBVPBB-UHFFFAOYSA-N,UASOCGWCZBVPBB,FC(F)(F)c1ccccc1-n1c(CN2CCCCC2)n[nH]c1=S,geom_drugs,True,batch1,-3.860100507736206,0.2580872476100921,4.430563449859619,5.071408748626709,1.9532575607299805,1.0201290845870972,1.0,0.8276538848876953,0.47826087474823,0.0,2.4553115367889404,0.0,0.0091746300458908,5.398675441741943,0.0,0.0614443980157375,0.488449364900589,0.0,0.0,5.0,19.0,4.0,1.0,0.0,0.2207786738872528,-3.860100507736206
UATOIQQAKKKGEC-UHFFFAOYSA-N,UATOIQQAKKKGEC,Cc1ccsc1C1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CCC2,geom_drugs,True,batch1,-3.437000036239624,0.1733325570821762,5.225129127502441,5.168395042419434,0.8620277047157288,1.0740071535110474,0.7279017567634583,0.6460495591163635,0.3478260934352875,1.0,1.9711272716522217,0.0,0.0,3.983719110488892,0.0859572738409042,0.0,0.2674721479415893,1.0,0.383483350276947,3.0,12.0,1.0,2.0,0.044533334672451,0.2363806068897247,-3.437000036239624
UAUDWYGFTPSXQT-UHFFFAOYSA-N,UAUDWYGFTPSXQT,COc1cc(SC)ccc1C(=O)NCC1(N(C)C)CCCCC1,geom_drugs,True,batch1,-6.049253463745117,0.2532549202442169,0.7971397042274475,2.304716825485229,3.148745059967041,1.1729605197906494,1.0,1.0,0.695652186870575,0.0,2.178441047668457,0.0,0.0069314567372202,6.03782320022583,0.0,0.1038063839077949,0.5790787935256958,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.3412099480628967,-6.049253463745117
UAXQKPDVMDGWGR-UHFFFAOYSA-N,UAXQKPDVMDGWGR,Cc1ccc(CC(C(=O)Nc2ccc(F)cc2)/C(N)=N/O)cc1,geom_drugs,True,batch1,-6.593252658843994,0.2670311629772186,4.607203960418701,5.336442470550537,2.4694173336029053,1.0217347145080566,1.0,0.9970521926879884,0.52173912525177,2.0,1.905712842941284,0.0,0.0737547352910041,5.099029541015625,0.4718792140483856,0.1816939413547516,1.0,0.0,0.0,9.0,20.0,2.0,3.0,0.1847333312034607,0.3633925318717956,-6.593252658843994
UAYKOODCZWRVOR-UHFFFAOYSA-N,UAYKOODCZWRVOR,C=C(C)CNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2,geom_drugs,True,batch1,-5.244968414306641,0.2427442818880081,3.5412607192993164,3.69703221321106,1.2723926305770874,1.106752634048462,1.0,1.0,0.5652173757553101,1.0,1.9095193147659304,0.0,0.0046211197040975,5.766620635986328,0.0775779113173484,0.0479744896292686,0.4840762615203857,0.0,0.0,9.0,21.0,2.0,3.0,0.0216666664928197,0.1912309378385543,-5.244968414306641
UAYXRLYZQKWDKN-UHFFFAOYSA-N,UAYXRLYZQKWDKN,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2ccccc2)CC1,geom_drugs,True,batch1,-7.409717082977295,0.270501434803009,2.760597944259644,3.463575839996338,1.691930055618286,1.0914982557296753,1.0,1.0,0.6521739363670349,1.0,2.01560926437378,0.0,0.0657088011503219,3.4968020915985107,0.6703519821166992,0.0671719461679458,1.0,0.0,0.0,6.0,23.0,3.0,2.0,0.0663999989628791,0.2090253084897995,-7.409717082977295
UBIHKRNMOBGMGQ-UHFFFAOYSA-N,UBIHKRNMOBGMGQ,CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccccc21,geom_drugs,True,batch1,-4.312482833862305,0.1935371458530426,4.895810127258301,5.270130157470703,1.2658922672271729,0.9058924913406372,0.7075452208518982,0.6201061010360718,0.3478260934352875,1.0,1.839511752128601,0.0,0.0036627650260925,5.871288299560547,0.3082364201545715,0.0218055266886949,1.0,0.0,0.0,1.0,10.0,1.0,1.0,0.0,0.1339054107666015,-4.312482833862305
UBKPNZKZPFGSEQ-UHFFFAOYSA-N,UBKPNZKZPFGSEQ,CC(C)(C)C1CCc2c(sc3nc(SCC(N)=O)nc(N)c23)C1,geom_drugs,True,batch1,-5.590446472167969,0.2405687272548675,4.655217170715332,5.1214141845703125,1.5794410705566406,1.113634467124939,1.0,1.0,0.5652173757553101,1.0,1.7512246370315552,0.0,0.0,10.528831481933594,0.1819967627525329,0.0,0.2322370260953903,0.0,0.0,9.0,27.0,0.0,1.0,0.0,0.1642567217350006,-5.590446472167969
UBPUFJUMTJUBND-UHFFFAOYSA-N,UBPUFJUMTJUBND,COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1ccccc1,geom_drugs,True,batch1,-3.521836042404175,0.1439474821090698,5.5428147315979,4.860820770263672,1.0566847324371338,0.9657347798347472,0.5710717439651489,0.5710717439651489,0.304347813129425,1.0,2.0840561389923096,0.0,0.0020986110903322,6.71980094909668,0.6001290082931519,0.0464569106698036,0.2453416585922241,0.0,0.0,2.0,9.0,0.0,1.0,0.0,0.2000996321439743,-3.521836042404175
UBRXXSOHSLIYAK-UHFFFAOYSA-N,UBRXXSOHSLIYAK,CCN1CCN(C(=O)CN(c2ccccc2C)S(C)(=O)=O)CC1,geom_drugs,True,batch1,-5.870171070098877,0.2957664430141449,1.2902311086654663,2.6624627113342285,3.1602563858032227,1.1289749145507812,1.0,1.0,0.739130437374115,1.0,2.0164856910705566,0.0,0.1230396702885627,3.251655340194702,0.588605523109436,0.1231217756867408,0.5231415033340454,0.0,0.0,12.0,25.0,6.0,2.0,0.0154999997466802,0.4120200574398041,-5.870171070098877
UBTQVKAPWCJWAX-VCHYOVAHSA-N,UBTQVKAPWCJWAX,Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(C(=O)O)cc1,geom_drugs,True,batch1,-4.9635090827941895,0.2521810531616211,0.8985636830329895,2.452600240707397,3.126887083053589,1.0509247779846191,1.0,0.86733478307724,0.6086956262588501,0.0,2.282309055328369,0.0,0.0,4.705009937286377,0.0,0.0,0.3112755119800567,0.0,0.0,2.0,15.0,3.0,2.0,0.1371999979019165,0.2234947830438614,-4.9635090827941895
UCDILTWKMCJXJL-UHFFFAOYSA-N,UCDILTWKMCJXJL,COc1cc(OC)cc(C(=O)NNC(=S)NCc2ccco2)c1,geom_drugs,True,batch1,-5.169276237487793,0.2426714599132537,3.6438357830047607,4.384853363037109,2.393906116485596,1.040688157081604,1.0,0.6460495591163635,0.5652173757553101,1.0,2.044111013412476,0.0,0.0,5.035070419311523,0.2822843492031097,0.0,0.6502490639686584,0.0,0.0,3.0,12.0,5.0,2.0,0.2947618961334228,0.2473963648080825,-5.169276237487793
UCLCCNKHNLUDEO-UHFFFAOYSA-N,UCLCCNKHNLUDEO,COC(=O)Cc1ccc(NC(=S)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch1,-5.325448513031006,0.261463850736618,2.645534038543701,4.133099555969238,2.699375629425049,1.049519658088684,1.0,0.8195165395736694,0.5652173757553101,1.0,2.097229480743408,0.0,0.0427125096321105,3.09010910987854,0.4733245968818664,0.0428416542708873,0.7314216494560242,0.0,0.0,4.0,15.0,3.0,1.0,0.0,0.1498032212257385,-5.325448513031006
UCONFJFBLBYINZ-UHFFFAOYSA-N,UCONFJFBLBYINZ,Cn1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-5.574805736541748,0.3075521290302276,3.753515720367432,4.421932697296143,2.208471298217773,1.0715411901474,1.0,1.0,0.5652173757553101,0.0,2.291678667068481,0.0,0.1247174441814422,2.64143705368042,0.6862950325012207,0.1348346024751663,1.0,0.0,0.0,1.0,26.0,2.0,2.0,0.0340476185083389,0.1375430226325988,-5.574805736541748
UCRNYRUORXGWRQ-UHFFFAOYSA-N,UCRNYRUORXGWRQ,N#Cc1nccnc1N1CCN(C(=O)Nc2ccccc2)CC1,geom_drugs,True,batch1,-5.296111583709717,0.2633326649665832,2.5116968154907227,3.744409084320069,3.096381902694702,0.9948387145996094,1.0,1.0,0.6521739363670349,0.0,2.38449764251709,0.0,0.015720585361123,2.073150396347046,0.0088303992524743,0.0431881323456764,0.7214458584785461,0.0,0.0,5.0,22.0,4.0,2.0,0.2395238131284713,0.1776250600814819,-5.296111583709717
UCTXCMVBDKEYNC-UHFFFAOYSA-N,UCTXCMVBDKEYNC,Cc1ccc(CN2CCN(Cc3ccncc3)CC2CCO)o1,geom_drugs,True,batch1,-6.1199493408203125,0.2853590250015259,2.965001106262207,3.4324522018432617,1.6790025234222412,1.103885293006897,1.0,1.0,0.6086956262588501,1.0,1.6381837129592896,0.0,0.0992223024368286,3.9985992908477774,0.552638590335846,0.1163732856512069,1.0,0.0,0.0,7.0,25.0,3.0,2.0,0.0,0.1553959250450134,-6.1199493408203125
UDANXCXZROPWNT-UHFFFAOYSA-N,UDANXCXZROPWNT,CCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,geom_drugs,True,batch1,-6.022904872894287,0.2510548532009125,0.7808029055595398,1.5347397327423096,3.4152956008911133,1.0858207941055298,1.0,1.0,0.6521739363670349,0.0,2.161332845687866,0.0,0.0,2.289357662200928,0.0,0.0,0.6125238537788391,0.0,0.0,5.0,21.0,3.0,3.0,0.0,0.1576042473316192,-6.022904872894287
UDCIYVVYDCXLSX-KAMYIIQDSA-N,UDCIYVVYDCXLSX,CCCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1N,geom_drugs,True,batch1,-4.257596015930176,0.2501623034477234,3.321087598800659,4.25903844833374,2.397928237915039,1.16590678691864,1.0,0.7716982960700989,0.5652173757553101,0.0,2.1168503761291504,0.0,0.0,4.50030517578125,0.0,0.0,0.5513043999671936,0.0,0.0,8.0,15.0,5.0,3.0,0.4491666555404663,0.2046911716461181,-4.257596015930176
UDEJMUPWFWOMJX-UHFFFAOYSA-N,UDEJMUPWFWOMJX,Cc1cc([N+](=O)[O-])cc2c1NC(c1ccccn1)C1CC=CC21,geom_drugs,True,batch1,-4.765748023986816,0.2361521273851394,5.124637603759766,4.887951374053955,0.7117346525192261,0.9958136081695556,1.0,0.8714034557342529,0.47826087474823,2.0,2.004626750946045,0.0,0.0,7.701647281646728,0.4559028744697571,0.0,0.8094636797904968,0.0,0.0,3.0,17.0,2.0,1.0,0.0537333339452743,0.0839581936597824,-4.765748023986816
UDMBCSSLTHHNCD-KQYNXXCUSA-N,UDMBCSSLTHHNCD,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,geom_drugs,True,batch1,-6.3869404792785645,0.220951646566391,2.415024995803833,3.2526960372924805,2.7910192012786865,0.961548388004303,1.0,0.8195165395736694,0.695652186870575,4.0,1.575329303741455,0.0,0.0,8.027424812316895,0.2064189910888672,0.0,0.3900049328804016,0.0,0.0,3.0,15.0,7.0,4.0,1.0,0.1263945549726486,-6.3869404792785645
UDMBCSSLTHHNCD-UHFFFAOYSA-M,UDMBCSSLTHHNCD,Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])O)C(O)C1O,geom_drugs,True,batch1,-6.557044982910156,0.2443570792675018,2.1357228755950928,3.457393407821656,2.173272609710694,0.9442867636680604,1.0,0.8932783007621765,0.782608687877655,2.0,1.7709994316101074,0.0,0.0,3.7643871307373047,0.1528500765562057,0.0,0.3552230894565582,1.0,0.3235779106616974,6.0,16.0,8.0,5.0,1.0,0.1240810006856918,-6.557044982910156
UDMBCSSLTHHNCD-UHFFFAOYSA-N,UDMBCSSLTHHNCD,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,geom_drugs,True,batch1,-6.557044982910156,0.2414293140172958,2.1357228755950928,3.457393407821656,2.173272609710694,0.9588817358016968,1.0,0.8932783007621765,0.782608687877655,2.0,1.7709994316101074,0.0,0.0,3.7643871307373047,0.1528500765562057,0.0,0.3552230894565582,1.0,0.3235779106616974,6.0,16.0,8.0,5.0,1.0,0.1242751032114029,-6.557044982910156
UDMBCSSLTHHNCD-VTHZCTBJSA-N,UDMBCSSLTHHNCD,Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,geom_drugs,True,batch1,-6.292093276977539,0.2519294619560241,1.9176899194717407,3.1761691570281982,2.5363285541534424,0.9561863541603088,1.0,0.8454599976539612,0.739130437374115,1.0,1.7701997756958008,0.0,0.0,2.973771095275879,0.6571080684661865,0.0,0.5303834080696106,0.0,0.0,2.0,16.0,8.0,4.0,1.0,0.0854254439473152,-6.292093276977539
UDSLDAWTPGHEOA-UHFFFAOYSA-N,UDSLDAWTPGHEOA,COc1ccc2c(c1)c(C(=O)C(C)N1CCCCC1)c(C)n2C,geom_drugs,True,batch1,-3.902086734771729,0.2744443714618683,4.264068126678467,4.169193744659424,0.8626695275306702,1.112057328224182,1.0,1.0,0.47826087474823,0.0,2.2646734714508057,0.0,0.0530107356607914,2.5483455657958984,0.0480713471770286,0.1178962439298629,1.0,0.0,0.0,8.0,24.0,2.0,2.0,0.0,0.1980821341276168,-3.902086734771729
UECHFQFDLNJJIO-CAPFRKAQSA-N,UECHFQFDLNJJIO,CCCCCC(=O)N/N=C(\C)c1ccc(N2CCCCC2)cc1,geom_drugs,True,batch1,-3.43890643119812,0.2501746416091919,0.4483473300933838,1.3864617347717283,3.276101589202881,1.1629821062088013,1.0,0.9970521926879884,0.6086956262588501,0.0,2.248640775680542,0.0,0.0,4.021386623382568,0.4268732368946075,0.0,0.497428834438324,0.0,0.0,11.0,20.0,4.0,1.0,0.0,1.0,-3.43890643119812
UEKDCUHVKVZWHA-UHFFFAOYSA-N,UEKDCUHVKVZWHA,CCCn1nc(Oc2nc(NCC)nc(NCC)n2)ccc1=O,geom_drugs,True,batch1,-5.548006057739258,0.2461908161640167,1.1066575050354004,1.315363883972168,2.76456356048584,1.0507813692092896,1.0,0.6938678622245789,0.695652186870575,2.0,1.812855124473572,0.0,0.0311188921332359,2.238105535507202,0.3672338426113128,0.0392175875604152,1.0,0.0,0.0,2.0,12.0,8.0,3.0,0.6940740942955017,0.3986110687255859,-5.548006057739258
UELLKKFKHBMXBM-UHFFFAOYSA-N,UELLKKFKHBMXBM,N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)Cc1ccc(Cl)cc1,geom_drugs,True,batch1,-4.88263750076294,0.2487503588199615,2.2211244106292725,3.0253851413726807,1.8402944803237915,1.071111083030701,1.0,0.9192217588424684,0.6086956262588501,1.0,2.091888189315796,0.0,0.0162402689456939,2.058960199356079,0.0852204412221908,0.0449762269854545,0.3053449690341949,0.0,0.0,6.0,17.0,4.0,2.0,0.0780000016093254,0.3281711041927337,-4.88263750076294
UEOPPCJZBYLTCH-UHFFFAOYSA-N,UEOPPCJZBYLTCH,CC1=C(C(=O)N2CCOCC2)C(c2ccc(O)cc2)NC(=S)N1,geom_drugs,True,batch1,-5.295357704162598,0.2423642575740814,3.1289517879486084,4.157593250274658,1.9125802516937256,1.0468816757202148,1.0,1.0,0.6521739363670349,1.0,2.0530502796173096,0.0,0.0,6.549387454986572,0.6858965754508972,0.0,1.0,0.0,0.0,10.0,24.0,4.0,4.0,0.1536666601896286,0.3099565804004669,-5.295357704162598
UESNROSHBRNIFW-UHFFFAOYSA-N,UESNROSHBRNIFW,O=C(NCCCN1CCOCC1)c1sc2cc(Cl)ccc2c1Cl,geom_drugs,True,batch1,-5.857966423034668,0.2686904370784759,1.157135844230652,2.3573904037475586,2.996882438659668,1.1030538082122805,1.0,1.0,0.695652186870575,0.0,2.2320563793182373,0.0,0.0399291515350341,5.372842311859131,0.398086279630661,0.1299847811460495,0.8876546025276184,0.0,0.0,3.0,21.0,2.0,2.0,0.0,0.11588866263628,-5.857966423034668
UFBGSYVEMPFLMM-UHFFFAOYSA-N,UFBGSYVEMPFLMM,COc1cccc(COCC(O)CN2CCC(C(N)=O)CC2)c1,geom_drugs,True,batch1,-5.9991607666015625,0.2603426575660705,3.4921295642852783,3.6232621669769287,1.2921996116638184,1.1161003112792969,1.0,1.0,0.5652173757553101,2.0,1.9185922145843504,0.0,0.0662336200475692,3.136146783828736,0.0,0.1326023340225219,0.8034471869468689,0.0,0.0,6.0,22.0,4.0,2.0,0.277999997138977,0.1697311401367187,-5.9991607666015625
UFIPVOLNUYINIV-UHFFFAOYSA-N,UFIPVOLNUYINIV,COc1ccc(C2SCCN2C(=S)Nc2ccc(F)cc2)cc1,geom_drugs,True,batch1,-4.538655757904053,0.2516049146652221,4.33100700378418,5.6484575271606445,2.254495620727539,1.0659785270690918,1.0,0.7704821825027466,0.52173912525177,0.0,2.273242712020874,0.0,0.0,4.599852085113525,0.2773680984973907,0.0,0.6139585375785828,0.0,0.0,4.0,14.0,2.0,2.0,0.0,0.2157840877771377,-4.538655757904053
UFMQWLIDSQXQNS-UHFFFAOYSA-O,UFMQWLIDSQXQNS,CC(C)C1CC(CC[NH+]2CCCCC2)(c2ccccc2)CCO1,geom_drugs,True,batch1,-4.490123271942139,0.2554602324962616,4.552699089050293,5.05631160736084,1.2214328050613403,1.2069964408874512,1.0,1.0,0.47826087474823,1.0,1.7499510049819946,0.0,0.0342325083911418,5.470371723175049,0.4475057721138,0.1241912767291069,1.0,0.0,0.0,5.0,21.0,0.0,1.0,0.0,0.1857181638479232,-4.490123271942139
UGASWLQZHCWGCA-LDADJPATSA-N,UGASWLQZHCWGCA,Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2)c1,geom_drugs,True,batch1,-4.716855525970459,0.2508828938007355,0.3845835626125335,1.7420015335083008,3.311635255813598,1.093992829322815,1.0,0.9192217588424684,0.6521739363670349,0.0,2.3044984340667725,0.0,0.0,3.4453842639923096,0.3869285583496094,0.0,0.5008756518363953,0.0,0.0,3.0,17.0,4.0,0.0,0.0236000008881092,0.2271535098552703,-4.716855525970459
UGBADRRMQZZHES-UHFFFAOYSA-N,UGBADRRMQZZHES,CCOC(=O)NC(Nc1cc(C)ccn1)(C(F)(F)F)C(F)(F)F,geom_drugs,True,batch1,-4.460855007171631,0.2715373933315277,1.994883894920349,3.2361555099487305,2.1712028980255127,0.9380358457565308,1.0,1.0,0.782608687877655,2.0,1.7171376943588257,0.0,0.0572288557887077,3.104928970336914,0.5222219824790955,0.0573583170771598,1.0,0.0,0.0,6.0,20.0,4.0,1.0,0.0433333329856395,0.2633752524852752,-4.460855007171631
UGCIJWMHXLSZSU-ZROIWOOFSA-N,UGCIJWMHXLSZSU,CCOC(=O)C(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],geom_drugs,True,batch1,-5.195600986480713,0.2649173438549042,3.22517728805542,2.0601673126220703,1.2019046545028689,1.002322554588318,1.0,1.0,0.6521739363670349,0.0,2.3251659870147705,0.0,0.0209688395261764,1.350107192993164,0.9368193745613098,0.0493315272033214,1.0,1.0,0.3056939840316772,13.0,24.0,4.0,1.0,0.5131333470344543,0.198043555021286,-5.195600986480713
UGIXWPMCTBKQBZ-UHFFFAOYSA-N,UGIXWPMCTBKQBZ,O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc(F)cc1,geom_drugs,True,batch1,-4.493470191955566,0.2210984081029892,4.601100444793701,3.5501389503479004,0.250139057636261,0.9685734510421752,0.8453060984611511,0.6201061010360718,0.4347825944423675,0.0,2.2525103092193604,0.0,0.0,4.210717678070068,0.1883884370326995,0.0,0.9128541350364684,0.0,0.0,8.0,11.0,3.0,4.0,0.2538333237171173,0.0953148677945137,-4.493470191955566
UGJSQTWEEILOEH-UHFFFAOYSA-N,UGJSQTWEEILOEH,Cc1cc(C)nc(NC2=NCC(=O)N2c2cc(Cl)cc(Cl)c2)n1,geom_drugs,True,batch1,-2.884800672531128,0.1321848183870315,5.791745185852051,4.7500996589660645,1.0417414903640747,1.016430139541626,0.5517774224281311,0.3469339311122894,0.304347813129425,1.0,2.055073499679565,0.0,0.0,2.0148608684539795,0.5963552594184875,0.0,0.8578028678894043,0.0,0.0,4.0,6.0,3.0,1.0,0.0873333364725112,0.2115406394004821,-2.884800672531128
UGKMYUJQGDQJGQ-UHFFFAOYSA-N,UGKMYUJQGDQJGQ,O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1,geom_drugs,True,batch1,-6.264603137969971,0.3040412068367004,2.0773024559021,1.6542984247207642,3.185026168823242,1.0871111154556274,1.0,1.0,0.6521739363670349,0.0,2.204362392425537,0.0,0.1178119927644729,3.18583083152771,0.8269100785255432,0.1178179085254669,0.7345312833786011,0.0,0.0,8.0,23.0,3.0,2.0,0.0,0.4151921570301056,-6.264603137969971
UGNOIWDBXRDJBV-UHFFFAOYSA-N,UGNOIWDBXRDJBV,O=C(NC(=S)NNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch1,-5.0924906730651855,0.253812700510025,2.1155805587768555,3.4133007526397705,2.2342867851257324,1.0221362113952637,1.0,0.6679243445396423,0.6086956262588501,0.0,2.1519975662231445,0.0,0.0,5.710305690765381,0.2776823937892914,0.0,0.7315772175788879,0.0,0.0,2.0,10.0,5.0,2.0,0.4784523844718933,0.3308557569980621,-5.0924906730651855
UGRXHHAOVFCCOU-UHFFFAOYSA-N,UGRXHHAOVFCCOU,Cc1cccc(NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)c1,geom_drugs,True,batch1,-6.114643096923828,0.2114780247211456,5.228739738464356,5.570876598358154,1.979859471321106,1.0096343755722046,0.946696639060974,0.7716982960700989,0.4347825944423675,3.0,1.8115061521530151,0.0,0.0,9.690852165222168,0.3277655839920044,0.0,0.3669057786464691,0.0,0.0,5.0,15.0,1.0,1.0,0.0864285677671432,0.5663236975669861,-6.114643096923828
UGXGHBWOZDIBTC-UHFFFAOYSA-O,UGXGHBWOZDIBTC,OC(C#CC[NH+]1CCCCCC1)(c1ccccc1)C1CCCC1,geom_drugs,True,batch1,-4.953886032104492,0.2600680589675903,4.591794490814209,4.143592357635498,0.8627349734306335,1.1672831773757937,1.0,0.94516521692276,0.47826087474823,2.0,1.755576252937317,0.0,0.0664695501327514,4.714564323425293,0.670560359954834,0.1179452389478683,1.0,0.0,0.0,8.0,18.0,1.0,2.0,0.0,0.1398410052061081,-4.953886032104492
UHGGFMAPBFYNMG-UHFFFAOYSA-O,UHGGFMAPBFYNMG,O=C1CC(c2ccccc2)CC2=C1CN(C1CCCCC1)C[NH2+]2,geom_drugs,True,batch1,-6.608997344970703,0.2206324487924575,4.346861839294434,2.8666367530822754,0.1622094511985778,1.1089606285095217,1.0,1.0,0.52173912525177,3.0,1.7401068210601809,0.0,0.0,4.412639617919922,0.6937552690505981,0.0,1.0,1.0,0.3712753355503082,9.0,21.0,0.0,2.0,0.0,0.1668024510145187,-6.608997344970703
UHGNOPKYKHJPRV-UHFFFAOYSA-N,UHGNOPKYKHJPRV,CCCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12,geom_drugs,True,batch1,-5.247366428375244,0.2398748993873596,4.18411922454834,4.95315408706665,2.133225202560425,1.0969462394714355,1.0,0.7198113203048706,0.52173912525177,2.0,1.6894773244857788,0.0,0.0201057717204093,2.8687336444854736,0.0,0.0413299910724163,0.8098912239074707,0.0,0.0,5.0,13.0,4.0,2.0,0.1492000073194503,0.2488325983285904,-5.247366428375244
UHLHPOAKYMBUPI-HMMYKYKNSA-N,UHLHPOAKYMBUPI,COc1cccc(NC(=S)N/N=C2\CC3CCC2(C)C3(C)C)c1,geom_drugs,True,batch1,-5.992135047912598,0.2404181063175201,3.977177858352661,3.366119623184204,0.1958070993423462,1.126939058303833,1.0,1.0,0.6086956262588501,1.0,1.8792349100112915,0.0,0.0,3.6437828540802,0.4959889054298401,0.0,1.0,0.0,0.0,17.0,27.0,2.0,2.0,0.0,0.1999068707227707,-5.992135047912598
UHMLMCVLLPYVOJ-CMDGGOBGSA-N,UHMLMCVLLPYVOJ,Cc1c(N/C=C/C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C,geom_drugs,True,batch1,-6.7094550132751465,0.2506334781646728,1.827520608901977,2.77716064453125,2.0121066570281982,0.9735053777694702,1.0,1.0,0.739130437374115,1.0,2.0662412643432617,0.0,0.0036108829081058,5.293281078338623,0.6494588255882263,0.0107985185459256,0.6440157294273376,0.0,0.0,8.0,24.0,4.0,1.0,0.0,0.1747650802135467,-6.7094550132751465
UHNOHCDBXDQTMX-UHFFFAOYSA-N,UHNOHCDBXDQTMX,CCCCc1cc(=O)oc2c(CN(CC)CC)c(O)c(Cl)cc12,geom_drugs,True,batch1,-4.536880970001221,0.2854218780994415,3.110135316848755,3.6318917274475098,1.5254276990890503,1.126881718635559,1.0,1.0,0.6086956262588501,0.0,2.17976450920105,0.0,0.0777848735451698,2.7404651641845703,0.7198842763900757,0.0820017084479332,1.0,1.0,0.266562819480896,13.0,23.0,2.0,2.0,0.0,0.2522212862968445,-4.536880970001221
UHOJYDWGFYKRCS-UHFFFAOYSA-N,UHOJYDWGFYKRCS,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCC1,geom_drugs,True,batch1,-4.816220760345459,0.3113422393798828,0.7329574823379517,2.2793426513671875,2.98391342163086,1.0782222747802734,1.0,0.7716982960700989,0.5652173757553101,1.0,1.8286279439926147,0.0,0.1557798087596893,3.4839015007019043,0.4775138199329376,0.1589506119489669,1.0,0.0,0.0,2.0,15.0,4.0,2.0,0.0,0.0702884048223495,-4.816220760345459
UHRWBDDUPLXXQE-UHFFFAOYSA-N,UHRWBDDUPLXXQE,CC1CCC(C(C)C)C(OC(=O)CSc2nc(N)cc(=O)[nH]2)C1,geom_drugs,True,batch1,-5.371353626251221,0.2572330236434936,3.1577606201171875,4.455043792724609,2.201904058456421,1.128917574882507,1.0,0.5463443398475647,0.5652173757553101,0.0,2.100458860397339,0.0,0.0151863722130656,4.154648780822754,0.276527464389801,0.0381446033716201,0.4484740495681762,0.0,0.0,4.0,10.0,6.0,2.0,0.6345000267028809,0.1551460921764373,-5.371353626251221
UHSDTBNJNNJWAR-UHFFFAOYSA-N,UHSDTBNJNNJWAR,O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(F)c1,geom_drugs,True,batch1,-6.692415237426758,0.2960821688175201,3.524171829223633,2.402318239212036,2.358864068984986,1.0255770683288574,1.0,1.0,0.5652173757553101,1.0,1.8481483459472656,0.0,0.1166861355304718,2.8381898403167725,0.711435854434967,0.1205680519342422,0.5813193917274475,0.0,0.0,10.0,23.0,3.0,3.0,0.0,0.1707144975662231,-6.692415237426758
UHZUEYHZPJROHU-UHFFFAOYSA-O,UHZUEYHZPJROHU,CC1CCC[NH+](CC(O)COCC2COc3ccccc3O2)C1,geom_drugs,True,batch1,-4.808828353881836,0.2555754482746124,0.78415447473526,2.520838499069214,2.864777088165283,1.119741916656494,1.0,1.0,0.695652186870575,0.0,2.2582247257232666,0.0,0.0112914033234119,6.285752773284912,0.0695657357573509,0.1220595315098762,0.1328282356262207,1.0,0.2821739315986633,10.0,24.0,5.0,4.0,0.0,0.1798795312643051,-4.808828353881836
UIDGDIOJHRMJNV-UHFFFAOYSA-N,UIDGDIOJHRMJNV,COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1OC,geom_drugs,True,batch1,-5.583653450012207,0.2425509095191955,3.822499036788941,4.6294264793396,2.750746011734009,1.0430394411087036,1.0,0.8973469734191895,0.5652173757553101,1.0,1.933665752410889,0.0,0.0,4.681078433990479,0.2267501801252365,0.0,0.4943312108516693,0.0,0.0,6.0,18.0,4.0,2.0,0.1386666595935821,0.180556833744049,-5.583653450012207
UIDHNUDMQLELJC-UHFFFAOYSA-N,UIDHNUDMQLELJC,CN1CCN(CCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1,geom_drugs,True,batch1,-4.712864398956299,0.2558574378490448,1.8123122453689573,2.780916452407837,2.923182487487793,1.0751827955245972,1.0,1.0,0.695652186870575,1.0,2.068555355072021,0.0,0.0322967804968357,1.2717320919036863,0.6975802779197693,0.0818200185894966,1.0,0.0,0.0,13.0,26.0,5.0,3.0,0.3203125,0.1342475712299347,-4.712864398956299
UIFJFUGADRJPRR-JXMROGBWSA-N,UIFJFUGADRJPRR,COc1cccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c1,geom_drugs,True,batch1,-4.816781997680664,0.2379419952630996,4.339454650878906,2.7847373485565186,-0.1701508462429046,1.0222222805023191,0.9765417575836182,0.7716982960700989,0.47826087474823,1.0,2.0981898307800293,0.0,0.0,4.755248069763184,0.590027928352356,0.0,0.7521660327911377,0.0,0.0,10.0,15.0,3.0,2.0,0.0,0.1432794779539108,-4.816781997680664
UIHORNPAHDFGLP-MFUUIURDSA-N,UIHORNPAHDFGLP,CCN1C(=O)/C(=C/C=C2/Sc3ccccc3N2CCO)SC1=S,geom_drugs,True,batch1,-6.171370983123779,0.2410169392824173,2.294944524765014,3.7228286266326895,2.6915714740753174,1.087512493133545,1.0,0.8714034557342529,0.6521739363670349,1.0,1.8828001022338867,0.0,0.0,4.1247100830078125,0.3348372876644134,0.0,0.4565964341163635,0.0,0.0,5.0,17.0,3.0,2.0,0.0,0.1651601642370224,-6.171370983123779
UIMNTCVSPCBWKJ-UHFFFAOYSA-N,UIMNTCVSPCBWKJ,O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NCC1CCCO1,geom_drugs,True,batch1,-4.09180212020874,0.2398444861173629,4.759439945220947,4.698523044586182,0.9431679844856262,0.9667670130729676,0.9191147685050964,0.7757669687271118,0.3913043439388275,0.0,2.217612028121948,0.0,2.590562189652701e-06,8.928535461425781,0.203506663441658,0.0189403686672449,0.2596491575241089,0.0,0.0,6.0,17.0,2.0,2.0,0.183523803949356,0.1425762176513672,-4.09180212020874
UINFADQQGDFSPV-UHFFFAOYSA-O,UINFADQQGDFSPV,Clc1ccccc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,-6.733980178833008,0.3164397776126861,3.339938402175904,2.9870972633361816,3.1287190914154053,1.060702562332153,1.0,1.0,0.6086956262588501,0.0,2.37835693359375,0.0,0.1436681300401687,2.953009843826294,0.773209273815155,0.1458760052919387,1.0,0.0,0.0,7.0,26.0,2.0,2.0,0.0,0.1347341239452362,-6.733980178833008
UIOJEXKUHMUQHC-UHFFFAOYSA-N,UIOJEXKUHMUQHC,CC(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1,geom_drugs,True,batch1,-6.8362555503845215,0.2665025889873504,2.922116041183472,3.687815427780152,3.2726380825042725,1.1188530921936035,1.0,1.0,0.5652173757553101,1.0,1.7528105974197388,0.0,0.0577734261751174,4.051942825317383,0.0,0.138535663485527,0.7623156905174255,0.0,0.0,2.0,26.0,2.0,2.0,0.0,0.1533558815717697,-6.8362555503845215
UISREYDTYDWHDS-UHFFFAOYSA-N,UISREYDTYDWHDS,COc1ccccc1C(=O)C1CCCN(Cc2cnc(C)s2)C1,geom_drugs,True,batch1,-5.337329864501953,0.2837953269481659,1.5760115385055542,2.8883044719696045,3.07893443107605,1.098265290260315,1.0,1.0,0.739130437374115,0.0,2.2929165363311768,0.0,0.0733151137828826,2.954755544662476,0.5819436311721802,0.0744258239865303,1.0,0.0,0.0,8.0,32.0,3.0,2.0,0.0,0.5171090960502625,-5.337329864501953
UIVOXURRYWHGRC-UHFFFAOYSA-N,UIVOXURRYWHGRC,O=S1(=O)CC(NCc2ccccc2)C(Nc2ccc(Cl)cc2)C1,geom_drugs,True,batch1,-5.508944034576416,0.2310706228017807,4.904412269592285,6.1135101318359375,2.043789863586426,1.0851325988769531,1.0,0.9232904314994812,0.4347825944423675,2.0,1.9155287742614744,0.0,0.0,6.730100631713867,0.0,0.0,1.0,0.0,0.0,1.0,19.0,1.0,0.0,0.0,0.1586070209741592,-5.508944034576416
UJEFZKJJQQWHML-UHFFFAOYSA-N,UJEFZKJJQQWHML,CC(C)Nc1nc(Oc2cccc(Cl)c2Cl)cc(C(F)(F)F)n1,geom_drugs,True,batch1,-5.4544830322265625,0.2451502978801727,3.38340425491333,4.1148362159729,1.7718654870986938,1.008200764656067,1.0,0.9168045520782472,0.6086956262588501,1.0,2.0657527446746826,0.0,0.0004880431806668,6.763188362121582,0.3650560081005096,0.0116665540263056,0.6396222710609436,0.0,0.0,4.0,14.0,3.0,2.0,0.0,0.1635675728321075,-5.4544830322265625
UJFCIOTZSVBKRG-UHFFFAOYSA-N,UJFCIOTZSVBKRG,COC(=O)c1ccc(NC(=S)NNC(=O)c2ccccc2)cc1,geom_drugs,True,batch1,-4.8349199295043945,0.2582862377166748,3.060472011566162,3.003040075302124,0.958491861820221,1.021534085273743,1.0,0.7676295638084412,0.5652173757553101,1.0,2.0335693359375,0.0,0.0320671945810318,1.9361374378204343,0.682612419128418,0.0478069297969341,0.5123618841171265,0.0,0.0,5.0,13.0,4.0,2.0,0.2162222266197204,0.2561322748661041,-4.8349199295043945
UJIFTMKGZMKICP-UHFFFAOYSA-N,UJIFTMKGZMKICP,CCOP(=O)(OCC)C(Nc1ccc(F)cc1)c1ccccc1,geom_drugs,True,batch1,-4.492486476898193,0.2410797923803329,4.140054702758789,4.925896167755127,2.008512020111084,1.0931899547576904,1.0,0.9698926210403442,0.52173912525177,1.0,1.8497436046600344,0.0,0.0004026806855108,7.014564514160156,0.0820082128047943,0.0306079927831888,0.1659152954816818,0.0,0.0,1.0,17.0,1.0,2.0,0.0,0.1533582955598831,-4.492486476898193
UJLAWZDWDVHWOW-YPMHNXCESA-N,UJLAWZDWDVHWOW,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,geom_drugs,True,batch1,-5.185227394104004,0.2527597546577453,2.695181608200073,3.936755418777466,2.0732011795043945,1.039025068283081,1.0,1.0,0.6521739363670349,0.0,2.182203769683838,0.0,0.0,6.695009231567383,0.2250338941812515,0.0,0.4853475093841553,0.0,0.0,8.0,22.0,4.0,2.0,0.2753333449363708,0.1745454370975494,-5.185227394104004
UJSLYVRZACPZRK-UHFFFAOYSA-N,UJSLYVRZACPZRK,COc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1OC,geom_drugs,True,batch1,-5.455931663513184,0.2517671883106231,0.8710499405860901,2.5741398334503174,3.038841724395752,1.0613046884536743,1.0,0.8932783007621765,0.6086956262588501,0.0,2.132981300354004,0.0,0.0,2.858966588973999,0.0,0.0,0.6575034260749817,0.0,0.0,3.0,16.0,3.0,3.0,0.0,0.2108518332242965,-5.455931663513184
UJTXXHDDSJDQPZ-UHFFFAOYSA-N,UJTXXHDDSJDQPZ,O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCCC1,geom_drugs,True,batch1,-5.098509311676025,0.2416669726371765,3.841544628143311,4.769747734069824,2.1119203567504883,1.064143419265747,1.0,0.8754721879959106,0.47826087474823,1.0,2.079329013824463,0.0,0.0,7.45717716217041,0.0,0.0,0.2115697264671325,0.0,0.0,6.0,19.0,3.0,2.0,0.1289999932050705,0.1659118682146072,-5.098509311676025
UKGTYZAQCVLMAU-UHFFFAOYSA-N,UKGTYZAQCVLMAU,O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1,geom_drugs,True,batch1,-6.152621269226074,0.3038146495819092,3.2348759174346924,4.2601518630981445,1.7951189279556274,1.0508099794387815,1.0,1.0,0.6086956262588501,0.0,2.369813919067383,0.0,0.1147301793098449,2.704747676849365,0.6686416864395142,0.1219854578375816,1.0,0.0,0.0,5.0,25.0,2.0,2.0,0.0,0.1464477777481079,-6.152621269226074
UKGWAZWUXJBYRL-UHFFFAOYSA-N,UKGWAZWUXJBYRL,CCOc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1,geom_drugs,True,batch1,-5.133909225463867,0.264176070690155,3.415320634841919,4.427609443664551,3.109016180038452,1.134394288063049,1.0,1.0,0.5652173757553101,0.0,2.344078540802002,0.0,0.0307230502367019,4.98193883895874,0.0,0.1359091699123382,0.9373589754104614,0.0,0.0,5.0,26.0,2.0,1.0,0.0,0.159466341137886,-5.133909225463867
UKGYEVSWJWOFAQ-OUKQBFOZSA-N,UKGYEVSWJWOFAQ,C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2n1CC(C)C,geom_drugs,True,batch1,-4.816296100616455,0.2509278059005737,2.896411657333374,4.089162826538086,2.1390202045440674,1.091727614402771,1.0,0.7457547783851624,0.6086956262588501,0.0,2.2961158752441406,0.0,0.0,1.9890754222869875,0.0913554579019546,0.0,0.6511407494544983,0.0,0.0,3.0,14.0,5.0,1.0,0.4116666615009308,0.1833229511976242,-4.816296100616455
UKJDFLKTWNUVIG-UHFFFAOYSA-N,UKJDFLKTWNUVIG,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1cccnc1)C2=O,geom_drugs,True,batch1,-5.981800079345703,0.2494315654039383,4.079093456268311,4.517816543579102,1.4274544715881348,1.1072402000427246,1.0,0.8714034557342529,0.52173912525177,1.0,1.8232736587524407,0.0,0.0194978881627321,5.295258522033691,0.0,0.116860456764698,0.752933144569397,0.0,0.0,6.0,17.0,3.0,0.0,0.0,0.1414009630680084,-5.981800079345703
UKPVEHDSFDPUMM-UHFFFAOYSA-N,UKPVEHDSFDPUMM,Cc1nn(C)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1Cl,geom_drugs,True,batch1,-4.131551265716553,0.1847939640283584,5.281777381896973,5.878183364868164,1.8758718967437744,1.0087741613388062,0.7196574211120605,0.5463443398475647,0.3913043439388275,0.0,2.3320910930633545,0.0,0.0,2.878098964691162,0.0,0.0,0.7277610898017883,0.0,0.0,1.0,10.0,3.0,0.0,0.2630625069141388,0.1753021478652954,-4.131551265716553
UKUKGRZVPFBHSU-UHFFFAOYSA-N,UKUKGRZVPFBHSU,O=C(CSc1nc2ccccc2s1)NCCCN1CCOCC1,geom_drugs,True,batch1,-5.455157279968262,0.2578244209289551,1.302468180656433,2.756690740585327,3.174263000488281,1.1099928617477417,1.0,0.8195165395736694,0.6086956262588501,0.0,2.259864330291748,0.0,0.0160146411508321,5.350648403167725,0.2695468664169311,0.1017961874604225,0.7639937400817871,0.0,0.0,1.0,15.0,3.0,1.0,0.0,0.1695625931024551,-5.455157279968262
UKUNBOIMNFKKAW-UHFFFAOYSA-N,UKUNBOIMNFKKAW,CCN(CC)CCNC(=O)c1c(C)oc2cc(Br)c(OC)cc12,geom_drugs,True,batch1,-5.514681816101074,0.2966874837875366,0.8917120099067688,2.377643823623657,3.0780563354492188,1.1316989660263062,1.0,1.0,0.695652186870575,0.0,2.206226587295532,0.0,0.1029192432761192,2.812599420547486,0.3695937991142273,0.106854110956192,0.9502038955688475,0.0,0.0,11.0,24.0,4.0,3.0,0.0,0.1504826545715332,-5.514681816101074
UKUVYHBUSBKUMK-XRVIQIRUSA-N,UKUVYHBUSBKUMK,CN(C)CC/C=C1/c2cc(F)ccc2CSc2ccc(F)cc21,geom_drugs,True,batch1,-5.093486309051514,0.223656952381134,4.697131633758545,4.379055023193359,0.2724935114383697,1.064258098602295,0.8701874017715454,0.8701874017715454,0.4347825944423675,0.0,2.12208890914917,0.0,0.0098823988810181,6.366027355194092,0.3077079355716705,0.121108591556549,1.0,0.0,0.0,1.0,15.0,0.0,1.0,0.0,0.1293216347694397,-5.093486309051514
UKVJXZSKMZXSLF-SSZFMOIBSA-N,UKVJXZSKMZXSLF,CCCCN=C1N/C(=C\c2ccco2)C(=O)N1c1ccccc1,geom_drugs,True,batch1,-5.090986251831055,0.2432125508785247,4.107296466827393,4.702157497406006,1.5909383296966553,1.0311684608459473,1.0,0.7935730814933777,0.5652173757553101,1.0,1.999734163284301,0.0,0.0,4.198969841003418,0.0,0.0,0.546735942363739,0.0,0.0,8.0,14.0,4.0,1.0,0.0,0.1544304490089416,-5.090986251831055
UKZNOKMUDKXCKW-UHFFFAOYSA-N,UKZNOKMUDKXCKW,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(F)c1,geom_drugs,True,batch1,-5.424864292144775,0.3146370351314544,1.2977635860443115,1.047579288482666,2.399625301361084,1.0534193515777588,1.0,1.0,0.6521739363670349,0.0,2.3414783477783203,0.0,0.1390281021595001,2.8586583137512207,0.6615206599235535,0.1431373357772827,1.0,0.0,0.0,4.0,22.0,3.0,2.0,0.0,0.1268017441034317,-5.424864292144775
ULCAYQQTIHXFEP-UHFFFAOYSA-N,ULCAYQQTIHXFEP,COc1ccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)cc1OC,geom_drugs,True,batch1,-5.292031764984131,0.2406734079122543,4.687344074249268,5.441545009613037,2.75357723236084,1.1061792373657229,1.0,0.7279486656188965,0.52173912525177,1.0,1.9494836330413816,0.0,0.0,2.603229522705078,0.0,0.0,0.7183035016059875,0.0,0.0,5.0,17.0,4.0,2.0,0.1058095246553421,0.2066724300384521,-5.292031764984131
ULCDGDDDOCDJOO-UHFFFAOYSA-O,ULCDGDDDOCDJOO,O=C(NN1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)cc1,geom_drugs,True,batch1,-4.796311855316162,0.306376963853836,1.636077046394348,2.4405574798583984,3.17332124710083,1.0816631317138672,1.0,1.0,0.6521739363670349,0.0,2.244445562362671,0.0,0.1227188557386398,3.930217266082764,0.5233215093612671,0.1402182728052139,1.0,0.0,0.0,3.0,21.0,4.0,1.0,0.0,0.1175195351243019,-4.796311855316162
ULEABQXEHYMPOJ-UHFFFAOYSA-O,ULEABQXEHYMPOJ,CCN(CC)CC(=O)Nc1c2c(nc3ccccc13)[NH+](C)CC2,geom_drugs,True,batch1,-4.8515400886535645,0.1793869435787201,4.768466949462891,4.979116916656494,0.7301750779151917,1.0903799533843994,0.7690408825874329,0.6201061010360718,0.3913043439388275,2.0,1.7916274070739746,0.0,0.0137138403952121,6.216464519500732,0.3893024027347564,0.1333756893873214,1.0,0.0,0.0,3.0,11.0,2.0,2.0,0.0,0.1805842220783233,-4.8515400886535645
ULECSQOEZGMLPO-UHFFFAOYSA-N,ULECSQOEZGMLPO,Cc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1,geom_drugs,True,batch1,-4.630734920501709,0.2508241534233093,4.858282566070557,3.7821295261383057,-0.6227072477340698,1.097118258476257,1.0,1.0,0.47826087474823,0.0,2.143401622772217,0.0,0.0,4.629149436950684,0.5853560566902161,0.0,0.967914879322052,0.0,0.0,6.0,24.0,1.0,1.0,0.0,0.1438741832971573,-4.630734920501709
ULFXIZSNWSCHDK-UHFFFAOYSA-N,ULFXIZSNWSCHDK,COc1ccccc1CN(C)CC(=O)Nc1ccc(Cl)cc1F,geom_drugs,True,batch1,-5.107355117797852,0.2518914341926574,2.2690179347991943,3.265995740890503,2.26759672164917,1.0579785108566284,1.0,1.0,0.695652186870575,0.0,2.1291487216949463,0.0,0.0,3.671214818954468,0.4197209775447845,0.0,0.8205847144126892,0.0,0.0,7.0,26.0,4.0,2.0,0.0,0.1657324433326721,-5.107355117797852
ULMWZANNTSMTBO-UHFFFAOYSA-N,ULMWZANNTSMTBO,CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1ccccc1,geom_drugs,True,batch1,-5.775674343109131,0.2720551490783691,1.361954927444458,2.704874992370605,2.6186532974243164,1.0517849922180176,1.0,1.0,0.8260869383811951,1.0,1.9873936176300049,0.0,0.0664698034524917,1.8476258516311648,0.3311494886875152,0.1050017178058624,1.0,1.0,0.3493411839008331,14.0,27.0,6.0,2.0,0.3598333299160003,0.2845214307308197,-5.775674343109131
ULOBBDPUQZSUTI-UHFFFAOYSA-N,ULOBBDPUQZSUTI,Cc1cc(C)c(C#N)c(N2CCN(Cc3ccccc3)CC2)n1,geom_drugs,True,batch1,-6.239170074462891,0.2781522274017334,0.9679266810417176,2.2624101638793945,3.1338140964508057,1.0783942937850952,1.0,1.0,0.739130437374115,0.0,2.1306018829345703,0.0,0.0598120838403701,3.9777255058288574,0.0,0.139152318239212,0.4593934118747711,0.0,0.0,4.0,25.0,4.0,2.0,0.0,0.3971281051635742,-6.239170074462891
UMBMNHIANPTDOF-UHFFFAOYSA-N,UMBMNHIANPTDOF,COc1ccc(C(=O)NNC(=S)NC2CCCCC2)cc1OC,geom_drugs,True,batch1,-5.221192836761475,0.2406536936759948,0.8670710325241089,1.5684117078781128,2.8007805347442627,1.1074981689453125,1.0,0.6938678622245789,0.6086956262588501,1.0,2.033899545669556,0.0,0.0,0.9898339509963988,0.8221791386604309,0.0,1.0,0.0,0.0,1.0,12.0,5.0,2.0,0.1613888889551162,0.2204632759094238,-5.221192836761475
UMJUNUMSJDTYTM-UHFFFAOYSA-N,UMJUNUMSJDTYTM,N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1,geom_drugs,True,batch1,-6.152000904083252,0.2986795902252197,1.2867037057876587,2.512566089630127,2.917753458023072,1.04828679561615,1.0,1.0,0.6521739363670349,1.0,2.013175249099731,0.0,0.1252899914979934,4.3606791496276855,0.5654590725898743,0.1754624545574188,1.0,0.0,0.0,5.0,24.0,1.0,1.0,0.1173333302140235,0.2901577353477478,-6.152000904083252
UMPVCMQPAPULMR-UHFFFAOYSA-N,UMPVCMQPAPULMR,Cc1nnsc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,geom_drugs,True,batch1,-6.2548136711120605,0.2446798831224441,1.3325481414794922,1.1885465383529663,3.0283989906311035,1.0110681056976318,1.0,0.9970521926879884,0.695652186870575,1.0,1.8409544229507449,0.0,0.0,2.690634250640869,0.0,0.0,0.4910331666469574,1.0,0.993411898612976,11.0,20.0,5.0,2.0,0.0,0.2695324420928955,-6.2548136711120605
UMSKLOYZYVCKFU-KRWDZBQOSA-N,UMSKLOYZYVCKFU,Cc1ccc(SC[C@H](CC(C)C)N2CCN(C)CCC2=O)cc1,geom_drugs,True,batch1,-5.562407970428467,0.2541010081768036,2.728492498397827,3.920660972595215,2.123436212539673,1.2074551582336426,1.0,1.0,0.6086956262588501,0.0,2.233466863632202,0.0,0.0089912610128521,6.448883533477783,0.317286729812622,0.1258466392755508,1.0,0.0,0.0,3.0,24.0,1.0,2.0,0.0,0.1310851871967315,-5.562407970428467
UMVJLYQQUWXUMM-UHFFFAOYSA-N,UMVJLYQQUWXUMM,Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCCO,geom_drugs,True,batch1,-5.957477569580078,0.2325745224952697,2.3321712017059326,1.5482498407363892,1.8728922605514529,1.0309677124023438,1.0,0.8973469734191895,0.695652186870575,3.0,1.8577640056610107,0.0,0.020776854828,3.4072580337524414,0.0,0.0420023575425148,0.2788016498088836,0.0,0.0,10.0,18.0,7.0,1.0,0.5882592797279358,0.3959640860557556,-5.957477569580078
UNFWWIHTNXNPBV-UHFFFAOYSA-O,UNFWWIHTNXNPBV,CNC1C(O)C([NH2+]C)C(O)C2OC3OC(C)CC(=O)C3(O)OC12,geom_drugs,True,batch1,-4.78026008605957,0.1086127310991287,6.050256252288818,4.918976306915283,-0.9513653516769408,1.058924674987793,0.5940556526184082,0.3988208770751953,0.260869562625885,6.0,1.7947543859481812,0.0,0.040541123598814,4.646091938018799,0.2248257845640182,0.1367643773555755,0.2767674028873443,0.0,0.0,5.0,8.0,2.0,6.0,0.2744074165821075,0.1836197823286056,-4.78026008605957
UNFWWIHTNXNPBV-WXKVUWSESA-O,UNFWWIHTNXNPBV,CN[C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,geom_drugs,True,batch1,-6.240604400634766,0.2340626120567321,3.874143123626709,3.264126300811768,1.688731074333191,1.0627670288085938,1.0,0.8973469734191895,0.6086956262588501,3.0,1.940125584602356,0.0,0.0274393465369939,5.693140983581543,0.6090691685676575,0.1297897547483444,0.3312050998210907,1.0,0.7641960382461548,7.0,18.0,5.0,6.0,0.6860185265541077,0.1611770838499069,-6.240604400634766
UNFZPHVBNJIVHW-UHFFFAOYSA-N,UNFZPHVBNJIVHW,O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1cccnc1,geom_drugs,True,batch1,-2.853115558624268,0.1564785689115524,6.48192024230957,4.67111349105835,-2.318321704864502,1.022050142288208,0.4739938974380493,0.3250591158866882,0.2173912972211837,0.0,2.3315351009368896,0.0,0.0759138315916061,4.86968469619751,0.0,0.1524079293012619,1.0,1.0,0.6078940629959106,9.0,7.0,2.0,2.0,0.1110952347517013,0.3295175433158874,-2.853115558624268
UNHMEIKVVDFWGR-RHSMWYFYSA-N,UNHMEIKVVDFWGR,CC1(C)ON(C2CCCCC2)[C@H]2c3nc4ccccc4n3C[C@H]21,geom_drugs,True,batch1,-5.807309627532959,0.2905077934265136,4.251926898956299,4.5188469886779785,1.491536259651184,1.0733189582824707,1.0,0.8932783007621765,0.52173912525177,0.0,2.1184005737304688,0.0,0.086957462131977,3.868694305419922,0.0844234749674797,0.1944848448038101,0.5699190497398376,0.0,0.0,3.0,16.0,2.0,0.0,0.0,0.1450672149658203,-5.807309627532959
UNIWTKDLPRNLBR-UHFFFAOYSA-N,UNIWTKDLPRNLBR,O=C1C=C(NNC(=O)c2ccncc2)CC(c2ccccc2)C1,geom_drugs,True,batch1,-5.708581447601318,0.25477135181427,4.633120059967041,5.07351016998291,0.8386716246604919,1.01000714302063,1.0,1.0,0.47826087474823,0.0,2.102797269821167,0.0,0.0,7.5673089027404785,0.3108572661876678,0.0,0.5758010745048523,0.0,0.0,2.0,21.0,0.0,1.0,0.0,0.1907376945018768,-5.708581447601318
UNMCLLSZYBHDDE-UHFFFAOYSA-N,UNMCLLSZYBHDDE,Cn1cnc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c1,geom_drugs,True,batch1,-5.0818047523498535,0.2510886192321777,2.821553468704224,2.652528762817383,3.0584216117858887,1.0843584537506104,1.0,1.0,0.6086956262588501,0.0,2.1257104873657227,0.0,0.0,5.730684757232666,0.4220865070819855,0.0,0.4631876051425934,0.0,0.0,10.0,28.0,2.0,0.0,0.0401666648685932,0.1884204000234604,-5.0818047523498535
UNNSVJMFOWRDLC-UHFFFAOYSA-N,UNNSVJMFOWRDLC,COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1Br,geom_drugs,True,batch1,-5.82367467880249,0.284412533044815,3.895692825317383,4.705719947814941,2.4008615016937256,1.1070680618286133,1.0,0.9232904314994812,0.5652173757553101,0.0,2.255929708480835,0.0,0.0750054717063903,4.799662113189697,0.4130230545997619,0.1422079801559448,1.0,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.1417602300643921,-5.82367467880249
UNSVBIQMIGGMDJ-UHFFFAOYSA-N,UNSVBIQMIGGMDJ,CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1)C2O,geom_drugs,True,batch1,-6.012425899505615,0.278918981552124,3.977695226669312,3.167682886123657,1.5068180561065674,1.1434838771820068,1.0,1.0,0.5652173757553101,1.0,1.9373328685760496,0.0,0.0858597829937934,2.256521701812744,0.9439167380332948,0.1072597429156303,1.0,1.0,0.9980145692825316,8.0,19.0,2.0,1.0,0.0,0.1307466775178909,-6.012425899505615
UNTIDFUYZYGXBI-UHFFFAOYSA-N,UNTIDFUYZYGXBI,OC(c1ccccc1)(c1ccc(Cl)cc1)C1CN2CCC1CC2,geom_drugs,True,batch1,-5.31995964050293,0.2227858752012252,4.248612880706787,4.747985363006592,1.3902835845947266,1.0892043113708496,0.9589627385139464,0.93301922082901,0.4347825944423675,2.0,1.8501427173614504,0.0,0.0045887306332588,6.53819751739502,0.2510638236999511,0.1488057225942611,0.8552287817001343,0.0,0.0,2.0,17.0,0.0,1.0,0.0,0.2346489578485489,-5.31995964050293
UNXITVZEJITWQA-UHFFFAOYSA-N,UNXITVZEJITWQA,O=C(CCN1CCN(c2ccccc2)CC1)Nc1ccccc1,geom_drugs,True,batch1,-5.8184895515441895,0.2715448439121246,2.820638418197632,3.20247483253479,1.323824167251587,1.077620029449463,1.0,1.0,0.6521739363670349,0.0,2.122465372085572,0.0,0.045083463191986,4.278007984161377,0.2723124027252197,0.1205648779869079,0.4916430711746216,0.0,0.0,6.0,29.0,2.0,3.0,0.0,0.143198549747467,-5.8184895515441895
UNZQLSLLDGNXME-UHFFFAOYSA-N,UNZQLSLLDGNXME,Cc1cc(=O)oc(C)c1C(=O)NCCN(C)Cc1ccccc1,geom_drugs,True,batch1,-5.499062061309815,0.2548139989376068,4.336184978485107,4.998538970947266,2.558223009109497,1.0813477039337158,1.0,0.9751774072647096,0.4347825944423675,0.0,2.169246196746826,0.0,0.0081171747297048,5.723074436187744,0.0,0.0797267854213714,0.8094338774681091,0.0,0.0,2.0,21.0,1.0,1.0,0.0085000004619359,0.2158769220113754,-5.499062061309815
UOFVTIIWLSODHW-UHFFFAOYSA-N,UOFVTIIWLSODHW,COC(=O)c1ccc(N2CCN(c3ccccc3)CC2)c(N)c1,geom_drugs,True,batch1,-6.4731059074401855,0.2422825694084167,2.5378997325897217,3.6248972415924072,1.947614908218384,1.0534193515777588,1.0,1.0,0.6521739363670349,1.0,1.940155386924744,0.0,0.0004626160080078,7.507813453674316,0.3126960694789886,0.0478684529662132,0.5127661824226379,1.0,0.3148429989814758,7.0,26.0,2.0,3.0,0.0,0.1414173990488052,-6.4731059074401855
UOFXDPSTLHQGSE-UHFFFAOYSA-N,UOFXDPSTLHQGSE,O=C(NCCc1ccccc1)C1CCCN(c2cnccn2)C1,geom_drugs,True,batch1,-5.145051002502441,0.2516173422336578,0.9922140836715698,1.4291648864746094,2.821498394012451,1.0656057596206665,1.0,1.0,0.695652186870575,0.0,2.19167160987854,0.0,0.0,1.6796585321426392,0.6071065068244934,0.0,0.7902664542198181,1.0,0.8727248907089233,9.0,23.0,4.0,2.0,0.0,0.2029175460338592,-5.145051002502441
UOOMRAKLNOZSDI-UHFFFAOYSA-N,UOOMRAKLNOZSDI,O=C(O)c1ccc(Cl)c2c1C1C=CCC1C(c1ccccn1)N2,geom_drugs,True,batch1,-4.147952079772949,0.2311223745346069,4.657206535339356,4.676260471343994,0.6165681481361389,1.0021792650222778,0.942507803440094,0.8195165395736694,0.47826087474823,1.0,2.012701272964477,0.0,0.0,6.087820053100586,0.0,0.0,0.4447154700756073,0.0,0.0,5.0,15.0,2.0,1.0,0.0185000002384185,0.1106203123927116,-4.147952079772949
UORFQVMIRNYDGD-DEDYPNTBSA-N,UORFQVMIRNYDGD,Cc1cc(/C=N/N2CCN(C)CC2)c(C)n1-c1ccccc1F,geom_drugs,True,batch1,-5.718830108642578,0.2914701998233795,1.1780668497085571,2.689521074295044,2.601236820220948,1.0799427032470703,1.0,1.0,0.695652186870575,0.0,2.1403703689575195,0.0,0.0894967466592788,4.487342834472656,0.693510890007019,0.1354381442070007,0.4209736883640289,0.0,0.0,9.0,25.0,4.0,2.0,0.0,0.168397918343544,-5.718830108642578
UOVREBVLJWDSTB-UHFFFAOYSA-N,UOVREBVLJWDSTB,CCN(CC)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1,geom_drugs,True,batch1,-5.115653991699219,0.2407858371734619,2.557661533355713,3.070626735687256,1.8333779573440552,1.0992687940597534,1.0,1.0,0.6521739363670349,1.0,1.927651047706604,0.0,0.0,5.566643238067627,0.1349070966243744,0.0,1.0,0.0,0.0,11.0,22.0,3.0,2.0,0.0,0.227199450135231,-5.115653991699219
UPDGVHLBKRCCFQ-UHFFFAOYSA-N,UPDGVHLBKRCCFQ,O=C(NNC1CC(=O)N(c2cccc(Cl)c2)C1=O)c1cccs1,geom_drugs,True,batch1,-7.118833541870117,0.2554365396499634,1.435034990310669,0.7500072717666626,2.3627195358276367,1.0027813911437988,1.0,1.0,0.782608687877655,0.0,2.161385297775269,0.0,0.0,3.901586771011353,0.7002626061439514,0.0,0.5231364965438843,0.0,0.0,7.0,18.0,6.0,0.0,0.3084999918937683,0.1508592218160629,-7.118833541870117
UPFUXFUQASOFGD-UHFFFAOYSA-N,UPFUXFUQASOFGD,S=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.8056230545043945,0.2410037517547607,3.210404872894287,3.674319505691528,1.934902906417847,1.0881147384643557,1.0,1.0,0.6086956262588501,1.0,2.0103683471679688,0.0,0.0,4.653841018676758,0.3116297721862793,0.0,0.5283680558204651,0.0,0.0,3.0,22.0,4.0,3.0,0.0,0.1199029088020324,-5.8056230545043945
UPHZSRCBOBIMFR-UHFFFAOYSA-N,UPHZSRCBOBIMFR,CCOCCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1,geom_drugs,True,batch1,-4.748060703277588,0.2403419613838195,3.31815767288208,4.0383830070495605,2.982150316238404,1.1354552507400513,1.0,1.0,0.6086956262588501,1.0,2.036185503005981,0.0,0.0,2.072262763977051,0.0,0.0,0.5761342644691467,0.0,0.0,4.0,21.0,4.0,4.0,0.0748888924717903,0.1491899192333221,-4.748060703277588
UPQKCSBMBHJSCY-UHFFFAOYSA-N,UPQKCSBMBHJSCY,O=C(CN1CCN(c2ccc(F)cc2)CC1)NCC1CCCO1,geom_drugs,True,batch1,-6.150498390197754,0.2915074527263641,2.7817575931549072,3.058405876159668,2.968808889389038,1.079111099243164,1.0,1.0,0.6086956262588501,1.0,2.0940394401550293,0.0,0.1117542162537574,3.6360111236572266,0.3341500759124756,0.1171937361359596,0.3657826483249664,0.0,0.0,6.0,26.0,2.0,4.0,0.0,0.144273579120636,-6.150498390197754
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UUIJAAPVQKLCRV-UHFFFAOYSA-N,UUIJAAPVQKLCRV,CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)cc2)on1,geom_drugs,True,batch1,-5.016483306884766,0.2752379179000854,0.4246920347213745,1.3360718488693235,3.053551435470581,1.113118290901184,1.0,0.9711086750030518,0.6521739363670349,0.0,2.266355037689209,0.0,0.0548054426908493,4.973508834838867,0.4491304159164428,0.1203161776065826,0.9727957844734192,0.0,0.0,7.0,19.0,5.0,3.0,0.0,0.1504267901182174,-5.016483306884766
UUIPJDLFHGESBN-HZPDHXFCSA-N,UUIPJDLFHGESBN,COc1ccc(CN2CC[C@@H](N3CCOCC3)[C@H](O)C2)cc1F,geom_drugs,True,batch1,-6.044309616088867,0.2910401225090027,3.181614637374878,2.5889732837677,2.930792093276977,1.0883440971374512,1.0,1.0,0.5652173757553101,1.0,1.820006966590881,0.0,0.1112030446529388,3.9670469760894775,0.6460369229316711,0.1288241147994995,0.3089812397956848,1.0,0.9297960996627808,11.0,23.0,2.0,3.0,0.0,0.0982723161578178,-6.044309616088867
UUNXEQBSBBXKBH-UHFFFAOYSA-N,UUNXEQBSBBXKBH,CCOC(=O)C1C(=O)NC(N2CCOCC2)=NC1c1ccco1,geom_drugs,True,batch1,-4.585193634033203,0.2577134072780609,4.561547756195068,4.900237083435059,1.4905112981796265,1.013820767402649,0.9424008727073668,0.6501182317733765,0.4347825944423675,0.0,2.153009414672852,0.0,0.0392524078488349,4.045360088348389,0.464341789484024,0.046930655837059,1.0,0.0,0.0,1.0,14.0,4.0,2.0,0.278083324432373,0.143430545926094,-4.585193634033203
UUPAPYGETUCQQY-UHFFFAOYSA-O,UUPAPYGETUCQQY,CCCCCCCSc1cc(OC)c(CC[NH+](C)C)cc1OC,geom_drugs,True,batch1,-5.5490031242370605,0.2508284151554107,1.5947121381759644,2.7359607219696045,2.749098539352417,1.2663226127624512,1.0,1.0,0.739130437374115,0.0,2.179940938949585,0.0,0.001817871001549,7.371299743652344,0.3238930702209472,0.1408368051052093,0.5628542900085449,0.0,0.0,12.0,31.0,2.0,2.0,0.0,0.2288464456796646,-5.5490031242370605
UUPXNJLFTSBKPN-UHFFFAOYSA-N,UUPXNJLFTSBKPN,CCOC(=O)C1=C(NC#N)OC(C)=C(C)C1c1ccc(O)cc1,geom_drugs,True,batch1,-3.827913522720337,0.2147741317749023,4.746937274932861,4.360998630523682,0.6799933910369873,1.0270681381225586,0.8016635179519653,0.7198113203048706,0.3913043439388275,0.0,2.3262205123901367,0.0,0.0241875275969505,4.819433212280273,0.6537211537361145,0.0465942993760108,1.0,0.0,0.0,3.0,13.0,1.0,3.0,0.0877222195267677,0.1415975838899612,-3.827913522720337
UUQVNTQDTJDZKT-UHFFFAOYSA-N,UUQVNTQDTJDZKT,C=CCN1C2CCCC1CC(NC(=S)Nc1ccc(Cl)cc1)C2,geom_drugs,True,batch1,-5.101711750030518,0.2762848138809204,3.433779001235962,4.939187526702881,2.3500466346740723,1.1512831449508667,1.0,1.0,0.6086956262588501,0.0,2.2965238094329834,0.0,0.0578921735286712,3.225234031677246,0.0,0.1158027797937393,0.1143326759338378,0.0,0.0,12.0,30.0,2.0,2.0,0.0,0.22065070271492,-5.101711750030518
UUXKZOTTWYZPMC-UHFFFAOYSA-N,UUXKZOTTWYZPMC,CCCn1c(N)c(Sc2ccc(C)cc2)c(=O)n(CCC)c1=O,geom_drugs,True,batch1,-5.76936149597168,0.23618184030056,3.874544858932495,3.783700704574585,0.8924352526664734,1.1126021146774292,1.0,0.94516521692276,0.5652173757553101,2.0,1.763864040374756,0.0,0.0124434977769851,5.471868991851807,0.5095270276069641,0.0452202707529068,1.0,0.0,0.0,7.0,18.0,2.0,0.0,0.0667999982833862,0.2670963704586029,-5.76936149597168
UVBVHSSYOFXGJL-UHFFFAOYSA-N,UVBVHSSYOFXGJL,CCCOCC1CC2(CC(C)(c3csc(N)n3)OC2=O)C(=O)O1,geom_drugs,True,batch1,-3.848596811294556,0.2538810968399048,4.188409328460693,5.257471084594727,2.6856577396392822,1.055999994277954,0.99033921957016,0.6719930768013,0.47826087474823,0.0,2.316100597381592,0.0,0.0096162287518382,5.742286205291748,0.2834920585155487,0.0483882501721382,0.21218141913414,1.0,0.2993510663509369,2.0,13.0,3.0,2.0,0.2910000085830688,0.1755185574293136,-3.848596811294556
UVBYRSKJMSBTPH-UHFFFAOYSA-N,UVBYRSKJMSBTPH,Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(N)=O)c3N2)cc1,geom_drugs,True,batch1,-6.715323448181152,0.2408983260393142,4.074231624603272,4.582308769226074,1.7148162126541138,0.962121844291687,1.0,0.9232904314994812,0.4347825944423675,2.0,2.0029029846191406,0.0,0.000104931408714,7.1540141105651855,0.0609207525849342,0.0104568302631378,0.802596390247345,0.0,0.0,4.0,19.0,1.0,2.0,0.043133333325386,0.1442420482635498,-6.715323448181152
UVCIDWYNCGVIJI-UHFFFAOYSA-N,UVCIDWYNCGVIJI,CC(C)(C)c1ccc(OCCNC(=S)Nc2ccccc2)cc1,geom_drugs,True,batch1,-5.3851518630981445,0.2403248697519302,0.532590925693512,1.4922147989273071,3.389518022537231,1.1376057863235474,1.0,1.0,0.6521739363670349,1.0,2.073486566543579,0.0,0.0,3.227764129638672,0.0,0.0,0.4216536581516266,0.0,0.0,8.0,20.0,3.0,3.0,0.0,0.195271298289299,-5.3851518630981445
UVFFMBYRGIAWRW-UHFFFAOYSA-O,UVFFMBYRGIAWRW,CCC(CO)(C(=O)OC1CC2CCC(C1)[NH+]2C)c1ccccc1,geom_drugs,True,batch1,-5.4328155517578125,0.2538707554340362,3.54738712310791,4.162939071655273,1.71208393573761,1.1323870420455933,1.0,1.0,0.5652173757553101,1.0,1.9732372760772705,0.0,0.0300066228955984,2.114384889602661,0.0,0.0805763602256774,0.2408230602741241,0.0,0.0,10.0,24.0,3.0,3.0,0.0,0.1475034356117248,-5.4328155517578125
UVLMPIQMLOTXAL-UHFFFAOYSA-N,UVLMPIQMLOTXAL,Cc1ccccc1C(=O)NC(=S)Nc1ccccc1C(F)(F)F,geom_drugs,True,batch1,-4.7350850105285645,0.2469545602798462,3.356609344482422,4.382315635681152,2.7857744693756104,0.9888745546340942,1.0,0.8454599976539612,0.5652173757553101,1.0,2.040186643600464,0.0,2.471643711032812e-05,7.911412239074707,0.0,0.0127077409997582,0.7594985961914062,0.0,0.0,8.0,15.0,3.0,0.0,0.0,0.0982526466250419,-4.7350850105285645
UVLWLYGPCRPEJB-UHFFFAOYSA-N,UVLWLYGPCRPEJB,CN1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,geom_drugs,True,batch1,-6.478666305541992,0.2662927806377411,0.5588854551315308,1.5617659091949463,3.373056173324585,1.0727455615997314,1.0,1.0,0.6521739363670349,0.0,2.2588109970092773,0.0,0.0331092104315757,1.325756311416626,0.6649081707000732,0.0796792209148407,0.3974570631980896,1.0,0.3271485865116119,12.0,30.0,2.0,3.0,0.0,0.1086890250444412,-6.478666305541992
UVLXJDVLHQQXIZ-UHFFFAOYSA-N,UVLXJDVLHQQXIZ,CC1=CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1,geom_drugs,True,batch1,-7.053812026977539,0.2507413923740387,2.862881660461426,4.031538963317871,2.3751096725463867,0.9627526998519896,1.0,0.7198113203048706,0.6521739363670349,1.0,1.7999533414840698,0.0,0.0,2.740877628326416,0.0,0.0,0.2728517055511474,0.0,0.0,4.0,13.0,7.0,1.0,0.3353333473205566,0.5146253705024719,-7.053812026977539
UVNZJEQDUULYRU-QGOAFFKASA-N,UVNZJEQDUULYRU,O=[N+]([O-])c1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1,geom_drugs,True,batch1,-5.839430332183838,0.3018247485160827,0.9959237575531006,1.635063648223877,3.024854183197021,1.0041290521621704,1.0,1.0,0.6521739363670349,1.0,1.7364946603775024,0.0,0.1255955845117569,2.616095781326294,0.7816867232322693,0.1367703378200531,1.0,0.0,0.0,6.0,23.0,4.0,0.0,0.1416190415620803,0.1310067772865295,-5.839430332183838
UVPZPPPRSQKHJX-UHFFFAOYSA-N,UVPZPPPRSQKHJX,CN(C)c1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1,geom_drugs,True,batch1,-4.862061977386475,0.250361829996109,3.022461414337158,4.40499210357666,2.512977838516236,1.13307523727417,1.0,0.8714034557342529,0.5652173757553101,0.0,2.2435555458068848,0.0,0.0,4.514197826385498,0.0,0.0,0.63331139087677,0.0,0.0,4.0,17.0,3.0,2.0,0.0,0.4277686774730682,-4.862061977386475
UVQMRSHLNGQPPD-UHFFFAOYSA-N,UVQMRSHLNGQPPD,Cc1ccccc1C(=O)NNC(=O)c1cc(N)cc([N+](=O)[O-])c1,geom_drugs,True,batch1,-6.555614471435547,0.2488426566123962,3.4763190746307373,4.149927616119385,1.5486682653427124,0.974623680114746,1.0,0.8454599976539612,0.52173912525177,1.0,1.937277913093567,0.0,0.0,5.854911804199219,0.4210835099220276,0.0,0.7698948979377747,0.0,0.0,4.0,15.0,3.0,0.0,0.4210000038146972,0.2969882488250732,-6.555614471435547
UVWSWGDBINBJJL-UHFFFAOYSA-N,UVWSWGDBINBJJL,Cc1c(Cl)cccc1NC(=S)N1CCN(c2ncccn2)CC1,geom_drugs,True,batch1,-6.143920421600342,0.2412726879119873,3.3155341148376465,3.070524215698242,0.7460430860519409,1.0770466327667236,1.0,0.949233889579773,0.5652173757553101,1.0,1.8756792545318604,0.0,0.0,1.8628123998641968,0.2588583528995514,0.0,1.0,0.0,0.0,6.0,20.0,4.0,3.0,0.0,0.1448239684104919,-6.143920421600342
UWBCNTCTAWMNBH-BJMVGYQFSA-N,UWBCNTCTAWMNBH,CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)cc2)c1=O,geom_drugs,True,batch1,-5.063676834106445,0.2418455630540847,2.9707274436950684,2.842344284057617,1.2387548685073853,1.0591827630996704,1.0,1.0,0.6086956262588501,1.0,2.04504942893982,0.0,0.0,4.965351581573486,0.4007165431976318,0.0,0.9151108860969543,0.0,0.0,4.0,19.0,2.0,2.0,0.0,0.1367190033197403,-5.063676834106445
UWBQKEUMMHOFLM-ZBJSNUHESA-N,UWBQKEUMMHOFLM,CCCC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1,geom_drugs,True,batch1,-5.497568607330322,0.2671119272708893,4.364140033721924,5.299706935882568,2.065136671066284,1.0991541147232056,1.0,0.8973469734191895,0.4347825944423675,2.0,1.905715584754944,0.0,0.0807201564311981,4.517885684967041,0.2858519256114959,0.1246106475591659,0.4560272693634033,1.0,0.97892963886261,6.0,18.0,1.0,1.0,0.0,0.1321191489696502,-5.497568607330322
UWCOBXUPUQZMFB-YVLHZVERSA-N,UWCOBXUPUQZMFB,CCOC(=O)Cc1csc(N/N=C\c2ccc(N(C)C)cc2)n1,geom_drugs,True,batch1,-4.558712959289551,0.258820503950119,4.238649368286133,2.6245758533477783,0.9132192134857178,1.085247278213501,1.0,0.7238799929618835,0.52173912525177,1.0,1.992763638496399,0.0,0.0394500531256198,2.449935913085937,0.0,0.0454078242182731,0.600637674331665,1.0,0.3211298882961273,7.0,15.0,4.0,3.0,0.0757777765393257,0.1251742243766784,-4.558712959289551
UWCUCWVAFYOMSL-UHFFFAOYSA-N,UWCUCWVAFYOMSL,CCC1(CC)Cc2ccccc2-c2nc(CN(C)C)[nH]c(=O)c21,geom_drugs,True,batch1,-4.182379722595215,0.1967673003673553,4.920223712921143,5.351541519165039,1.4685769081115725,1.1002150774002075,0.8195165395736694,0.8195165395736694,0.3913043439388275,1.0,1.832505464553833,0.0,0.0024859174154698,6.838070392608643,0.0146624445915222,0.1360031962394714,0.8073566555976868,0.0,0.0,2.0,15.0,0.0,1.0,0.0,0.192353293299675,-4.182379722595215
UWFOZZLLNOXJPR-UHFFFAOYSA-N,UWFOZZLLNOXJPR,N/C(=N\OC(=O)COc1ccc([N+](=O)[O-])cc1)c1cccnc1,geom_drugs,True,batch1,-5.385604381561279,0.2727375626564026,0.8054322004318237,2.220155000686645,3.383895874023437,0.952774167060852,1.0,0.8195165395736694,0.6521739363670349,1.0,1.8117830753326416,0.0,0.0447761006653308,3.033738136291504,0.5608230233192444,0.0450866073369979,0.8797957897186279,0.0,0.0,2.0,15.0,6.0,2.0,0.7771111130714417,0.225648358464241,-5.385604381561279
UWKRXJHAQYMAQZ-UHFFFAOYSA-N,UWKRXJHAQYMAQZ,COc1ccc(Cl)cc1NC(=O)CN1CCc2ccccc2C1,geom_drugs,True,batch1,-5.154529094696045,0.2418520599603653,1.5303410291671753,2.6677889823913574,2.913710832595825,1.0590107440948486,1.0,1.0,0.739130437374115,1.0,1.8264003992080688,0.0,0.0,3.310146808624268,0.0,0.0,0.2656150162220001,0.0,0.0,5.0,22.0,4.0,2.0,0.0,0.1582800894975662,-5.154529094696045
UWLPQNJGJZOUIX-UHFFFAOYSA-N,UWLPQNJGJZOUIX,Cc1c(C)n(C)c2ccc(C(=O)NCCN3CCOCC3)cc12,geom_drugs,True,batch1,-5.148521423339844,0.2996783554553985,0.8205587267875671,2.234844207763672,3.325623273849488,1.0983799695968628,1.0,1.0,0.6521739363670349,0.0,2.2174439430236816,0.0,0.1086153090000152,2.0829334259033203,0.765034556388855,0.1483792960643768,1.0,0.0,0.0,8.0,23.0,3.0,3.0,0.0,0.0829232856631279,-5.148521423339844
UWLZKFVZABBKHL-UHFFFAOYSA-N,UWLZKFVZABBKHL,CCC1C(=O)C(CC)C(c2ccccc2)NC1c1ccccc1,geom_drugs,True,batch1,-5.750120639801025,0.2552110552787781,3.852545976638794,4.539393424987793,2.0202698707580566,1.114322543144226,1.0,1.0,0.52173912525177,1.0,2.077519178390503,0.0,0.0325582288205623,4.702176570892334,0.0,0.1144697740674018,0.5002618432044983,0.0,0.0,6.0,23.0,1.0,1.0,0.0,0.1126257106661796,-5.750120639801025
UWMDMCQMWLCEGN-UHFFFAOYSA-N,UWMDMCQMWLCEGN,O=[N+]([O-])c1ccc(Cl)c2c1C1C=CCC1C(c1ccccn1)N2,geom_drugs,True,batch1,-4.760346412658691,0.2468001842498779,4.915579795837402,5.400764465332031,1.6312376260757446,0.990078866481781,1.0,0.94516521692276,0.52173912525177,1.0,1.7502686977386477,0.0,0.0,7.80254602432251,0.2582597434520721,0.0,0.4019051492214203,0.0,0.0,3.0,18.0,2.0,1.0,0.0537333339452743,0.1046304404735565,-4.760346412658691
UWOZBRLATZMKRX-UHFFFAOYSA-N,UWOZBRLATZMKRX,CCOc1ccc(C(=O)NCCN2CCCCC2)c(OCC)c1,geom_drugs,True,batch1,-5.968036651611328,0.2653000652790069,0.5374036431312561,1.8051470518112185,3.060553312301636,1.1391828060150146,1.0,1.0,0.782608687877655,0.0,2.2548317909240723,0.0,0.0333049409091472,4.697551250457764,0.0,0.1166896373033523,0.851360023021698,0.0,0.0,5.0,28.0,5.0,3.0,0.0,0.3390844762325287,-5.968036651611328
UWPCLYFCWDLOBG-UHFFFAOYSA-O,UWPCLYFCWDLOBG,CN(C)Cc1cc(C[NH+](C)C)c(O)c(CCc2ccccc2)n1,geom_drugs,True,batch1,-5.979842185974121,0.2581468224525451,3.0056352615356445,3.904160022735596,2.0377180576324463,1.148788571357727,1.0,1.0,0.5652173757553101,3.0,1.7576152086257937,0.0,0.0842195749282836,4.588449001312256,0.413116991519928,0.1363704204559326,1.0,0.0,0.0,2.0,20.0,2.0,3.0,0.0,0.0851944908499717,-5.979842185974121
UWSROHYIPNUHKL-UHFFFAOYSA-N,UWSROHYIPNUHKL,CCOC(=O)N1CCN(C(=S)NC(=O)c2ccc(F)cc2)CC1,geom_drugs,True,batch1,-5.444957733154297,0.2624401748180389,4.155017852783203,4.7631683349609375,3.016422986984253,1.0452759265899658,1.0,0.927359104156494,0.52173912525177,0.0,2.208895444869995,0.0,0.0222209859639406,3.042617082595825,0.0,0.0447180271148681,0.454543262720108,0.0,0.0,5.0,21.0,4.0,2.0,0.020888889208436,0.1931617558002472,-5.444957733154297
UXDNNWNFTFVARX-UHFFFAOYSA-N,UXDNNWNFTFVARX,CCCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1,geom_drugs,True,batch1,-4.279745578765869,0.2402008771896362,3.9684066772460938,5.153202056884766,2.5002381801605225,1.1573619842529297,1.0,0.7020052075386047,0.4347825944423675,1.0,1.982980251312256,0.0,0.0,2.3209142684936523,0.0,0.0,0.6698781847953796,0.0,0.0,7.0,16.0,3.0,1.0,0.0,0.1633786261081695,-4.279745578765869
UXEHSJUTAGYFIT-RQZCQDPDSA-N,UXEHSJUTAGYFIT,Cc1ccc(NC(=S)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1,geom_drugs,True,batch1,-5.199181079864502,0.2431426346302032,4.719156265258789,6.079521656036377,2.453101634979248,1.032315373420715,1.0,0.7716982960700989,0.47826087474823,1.0,2.010340929031372,0.0,0.0,10.24842929840088,0.0,0.0,0.291311115026474,0.0,0.0,7.0,15.0,2.0,1.0,0.1086666658520698,0.3646265566349029,-5.199181079864502
UXGNMHXVMDQNAI-UHFFFAOYSA-N,UXGNMHXVMDQNAI,CS(=O)(=O)NCCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-],geom_drugs,True,batch1,-4.690054416656494,0.2546052932739258,4.114649295806885,4.66668701171875,1.184193730354309,1.0133906602859497,1.0,0.8276538848876953,0.52173912525177,0.0,2.2145607471466064,0.0,0.0002674654824659,7.00413703918457,0.5530163645744324,0.0099652130156755,0.7616981267929077,0.0,0.0,7.0,19.0,4.0,0.0,0.3937142789363861,0.1951302886009216,-4.690054416656494
UXNAUVLONWWUOP-UHFFFAOYSA-N,UXNAUVLONWWUOP,Cc1cc(OC(F)F)ccc1NC(=S)NCCc1ccccc1,geom_drugs,True,batch1,-5.333033561706543,0.2538114786148071,1.0788108110427856,1.983381628990173,3.4222898483276367,1.054939031600952,1.0,0.94516521692276,0.6086956262588501,0.0,2.1070518493652344,0.0,0.0039994739927351,4.495169639587402,0.713314950466156,0.0060831890441477,0.2814768552780151,0.0,0.0,7.0,18.0,3.0,3.0,0.0,0.2011168748140335,-5.333033561706543
UXOAOUITLQTDJV-UHFFFAOYSA-N,UXOAOUITLQTDJV,CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1,geom_drugs,True,batch1,-5.693270683288574,0.2437153607606887,0.8188610672950745,1.3187364339828491,3.1487505435943604,1.023512601852417,1.0,1.0,0.6521739363670349,1.0,2.0514161586761475,0.0,0.0,5.012411594390869,0.1857695877552032,0.0,0.4277937412261963,0.0,0.0,7.0,21.0,4.0,3.0,0.0643333345651626,0.13518887758255,-5.693270683288574
UXPRYNIABLNBBJ-UHFFFAOYSA-O,UXPRYNIABLNBBJ,CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)[NH+]1CCCC1,geom_drugs,True,batch1,-4.482975959777832,0.2550430595874786,4.382368087768555,5.068225860595703,1.690032124519348,1.1405304670333862,1.0,0.9232904314994812,0.47826087474823,0.0,2.269123077392578,0.0,0.0105337081477046,6.083932399749756,0.3089611232280731,0.0842549279332161,0.263078361749649,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1869923770427703,-4.482975959777832
UXWQZMXCEWGJOC-UHFFFAOYSA-O,UXWQZMXCEWGJOC,COC(=O)c1ccc(NC(=O)CN2CC[NH+](CCO)CC2)cc1,geom_drugs,True,batch1,-5.343221664428711,0.2572063207626343,0.9071803092956544,2.326934576034546,3.299959659576416,1.0886307954788208,1.0,1.0,0.695652186870575,1.0,1.8680267333984373,0.0,0.0360305607318878,2.9136297702789307,0.0,0.0735537633299827,1.0,0.0,0.0,7.0,23.0,4.0,3.0,0.2220000028610229,0.1142667829990387,-5.343221664428711
UYEGKMONOQEVAB-UHFFFAOYSA-N,UYEGKMONOQEVAB,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccnc1Cl,geom_drugs,True,batch1,-5.004510879516602,0.2362623959779739,3.9267892837524414,4.571067333221436,1.6069260835647583,1.0389964580535889,0.9740044474601746,0.7076653242111206,0.52173912525177,1.0,2.079334259033203,0.0,0.0,3.881640911102295,0.2807652652263641,0.0,0.5831234455108643,0.0,0.0,4.0,12.0,4.0,2.0,0.0,0.1973345726728439,-5.004510879516602
UYHHBIMZDYSKCQ-UHFFFAOYSA-N,UYHHBIMZDYSKCQ,CCOC(=O)C1CCCN(Cc2cc(OC)c(O)c(OC)c2)C1,geom_drugs,True,batch1,-4.893549919128418,0.266785591840744,3.673412799835205,3.523063898086548,1.284615159034729,1.1001577377319336,1.0,1.0,0.5652173757553101,0.0,2.113155603408813,0.0,0.0355891361832618,2.720224142074585,0.0,0.0753944590687751,0.3290712833404541,0.0,0.0,4.0,24.0,3.0,4.0,0.0685833320021629,0.1394153386354446,-4.893549919128418
UYKRTPLYKHJURI-UHFFFAOYSA-N,UYKRTPLYKHJURI,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(C)cc2)CC1,geom_drugs,True,batch1,-4.782549381256104,0.2660920917987823,3.007487773895264,3.4783663749694824,1.2761486768722534,1.1198279857635498,1.0,1.0,0.6521739363670349,0.0,2.1783761978149414,0.0,0.0346639528870582,4.856928825378418,0.5260469913482666,0.0688584893941879,1.0,0.0,0.0,3.0,21.0,3.0,2.0,0.0,0.1482338309288025,-4.782549381256104
UYOXQOZHONDJCB-UHFFFAOYSA-N,UYOXQOZHONDJCB,CCN1C(=O)CC(N2CCC(Nc3ccc(F)cc3)CC2)C1=O,geom_drugs,True,batch1,-5.743966579437256,0.2520695924758911,3.332089900970459,3.306893110275269,1.14622962474823,1.0535340309143066,1.0,1.0,0.695652186870575,0.0,2.352619409561157,0.0,0.0,2.302863597869873,0.0,0.0,0.4954652190208435,0.0,0.0,6.0,26.0,5.0,1.0,0.0,0.0911964699625969,-5.743966579437256
UYSKKNOGQZKYFX-UHFFFAOYSA-N,UYSKKNOGQZKYFX,CN1CCN(S(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)CC1,geom_drugs,True,batch1,-5.226209163665772,0.2651612460613251,2.179229021072388,1.170552372932434,1.953689455986023,1.1268529891967771,1.0,1.0,0.739130437374115,0.0,2.2939658164978027,0.0,0.0327606238424778,4.913958549499512,0.2203717976808548,0.1365632861852646,0.4169933199882507,0.0,0.0,7.0,22.0,5.0,2.0,0.135000005364418,0.1055962443351745,-5.226209163665772
UYUXLIFUKLMGBU-UHFFFAOYSA-N,UYUXLIFUKLMGBU,O=C(c1ccco1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1,geom_drugs,True,batch1,-7.1923508644104,0.2688181102275848,3.343200922012329,3.85959267616272,1.457014560699463,1.076415777206421,1.0,1.0,0.6086956262588501,0.0,2.246396541595459,0.0,0.038951750844717,4.4232707023620605,0.0,0.1132466942071914,0.2990277707576751,0.0,0.0,8.0,32.0,1.0,0.0,0.0,0.1451732069253921,-7.1923508644104
UZEZYEBAYSSXGE-UHFFFAOYSA-N,UZEZYEBAYSSXGE,CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CCO)CC1,geom_drugs,True,batch1,-6.210120677947998,0.2465023249387741,3.202587127685547,4.1813154220581055,2.1050572395324707,1.1320143938064575,1.0,1.0,0.5652173757553101,2.0,1.659361481666565,0.0,0.0358472913503646,4.911446571350098,0.322709321975708,0.0745544955134391,0.6032754182815552,0.0,0.0,7.0,23.0,1.0,3.0,0.0,0.1355044096708297,-6.210120677947998
UZGUNDTXQXDRMA-UHFFFAOYSA-N,UZGUNDTXQXDRMA,COc1cc(NC(=O)CCN2CC(C)OC(C)C2)cc(OC)c1,geom_drugs,True,batch1,-4.138376235961914,0.2679304778575897,0.7838477492332458,1.4483935832977295,2.871983766555786,1.1132043600082395,1.0,0.9970521926879884,0.5652173757553101,0.0,2.2140815258026123,0.0,0.0385692343115806,4.554884433746338,0.0,0.1220621243119239,0.6135455965995789,0.0,0.0,1.0,20.0,3.0,3.0,0.0002500000118743,0.1981752216815948,-4.138376235961914
UZHDQHDKASDUFZ-UHFFFAOYSA-N,UZHDQHDKASDUFZ,COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4=O)cc1OC,geom_drugs,True,batch1,-6.032557010650635,0.3158775269985199,2.352137565612793,3.607353687286377,2.235145092010498,1.0631110668182373,1.0,1.0,0.739130437374115,0.0,2.132210731506348,0.0,0.1426105052232742,3.807009696960449,0.4977246820926666,0.1563711464405059,1.0,0.0,0.0,7.0,25.0,4.0,3.0,0.0,0.2661995589733124,-6.032557010650635
UZMUDPKMXJNPEM-UHFFFAOYSA-N,UZMUDPKMXJNPEM,CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(Cl)cc12,geom_drugs,True,batch1,-5.883569717407227,0.2804731726646423,3.4069955348968506,2.078535318374634,1.6371729373931885,1.0541361570358276,1.0,0.9030070900917052,0.6086956262588501,2.0,1.8610374927520752,0.0,0.107619009912014,4.285864353179932,0.9606205224990844,0.1445134580135345,1.0,1.0,0.9418113231658936,9.0,13.0,3.0,3.0,0.0,0.1702217906713485,-5.883569717407227
VAAIPMVETHHDLC-UHFFFAOYSA-N,VAAIPMVETHHDLC,Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(Br)c(C)n1,geom_drugs,True,batch1,-3.8309085369110094,0.2510502636432647,0.1309852749109268,1.6901391744613647,3.3691048622131348,1.0860215425491333,1.0,0.7676295638084412,0.6521739363670349,0.0,2.2704598903656006,0.0,0.0,1.0483793020248413,0.8063133358955383,0.0,1.0,0.0,0.0,5.0,13.0,5.0,3.0,0.054166667163372,0.116783320903778,-3.8309085369110094
VAEYKRLNDAXEIH-FYJGNVAPSA-N,VAEYKRLNDAXEIH,Clc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1,geom_drugs,True,batch1,-5.087677478790283,0.308184951543808,1.4522086381912231,0.8092115521430969,2.2424049377441406,1.1040573120117188,1.0,1.0,0.6521739363670349,0.0,2.218571662902832,0.0,0.127730444073677,2.5464816093444824,0.8219321370124817,0.1421231031417846,1.0,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.1412690877914428,-5.087677478790283
VAILMVMBKFXHKF-UHFFFAOYSA-N,VAILMVMBKFXHKF,CC(C)CCN1CCN(CC#Cc2ccccc2)CC1CCO,geom_drugs,True,batch1,-5.782038688659668,0.2863937318325043,1.6745425462722778,2.9849512577056885,3.00228214263916,1.185060977935791,1.0,1.0,0.695652186870575,1.0,1.6230928897857666,0.0,0.1028761938214302,3.8895938396453857,0.5788240432739258,0.1158633232116699,1.0,0.0,0.0,7.0,25.0,2.0,1.0,0.0,0.1788711249828338,-5.782038688659668
VAJBWFNCXKTBTP-UHFFFAOYSA-N,VAJBWFNCXKTBTP,CN(CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccccc1,geom_drugs,True,batch1,-5.355010986328125,0.2053247243165969,4.916105270385742,4.0623273849487305,-0.4649051427841186,1.012100338935852,0.8336142897605896,0.7461751699447632,0.47826087474823,1.0,1.9868041276931765,0.0,0.0051751262508332,1.503194808959961,0.5303901433944702,0.0106296855956316,0.8150662183761597,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.2317443192005157,-5.355010986328125
VAJFORONYPCTOO-UHFFFAOYSA-N,VAJFORONYPCTOO,O=C(CN1CCCc2ccccc21)NC(=O)NC1CCCCC1,geom_drugs,True,batch1,-4.342189788818359,0.2474635690450668,2.434485912322998,3.462632179260254,1.9593629837036133,1.0892043113708496,1.0,1.0,0.6521739363670349,1.0,2.095848798751831,0.0,0.0144073255360126,1.9558141231536863,0.274497926235199,0.0424311868846416,0.7184584736824036,0.0,0.0,10.0,24.0,4.0,1.0,0.019200000911951,0.1438020020723343,-4.342189788818359
VAKBHISWSLOVQV-UHFFFAOYSA-N,VAKBHISWSLOVQV,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,geom_drugs,True,batch1,-5.270162105560303,0.2317634522914886,4.560311794281006,5.486354351043701,3.0449323654174805,1.0064516067504885,0.946696639060974,0.7716982960700989,0.4347825944423675,1.0,2.023144483566284,0.0,0.0,7.880003452301025,0.0095579139888286,0.0,0.4932181537151336,0.0,0.0,3.0,15.0,1.0,1.0,0.0322777777910232,0.1550347059965133,-5.270162105560303
VAKOFFLOHDFPIA-UHFFFAOYSA-O,VAKOFFLOHDFPIA,COc1ccc(N2CC[NH+](C(C)C(=O)N3CCCC3)CC2)cc1,geom_drugs,True,batch1,-6.287220478057861,0.269665777683258,2.290677785873413,3.124446392059326,2.008612155914306,1.129089593887329,1.0,1.0,0.5652173757553101,0.0,2.1668758392333984,0.0,0.0428183116018772,3.674136877059937,0.5713579654693604,0.0452936701476573,1.0,0.0,0.0,11.0,22.0,3.0,4.0,0.0,0.2262033969163894,-6.287220478057861
VARKGHPLNMDBCS-UHFFFAOYSA-N,VARKGHPLNMDBCS,Cc1ccc(NC2CCCN(C(=O)c3ccccn3)C2)cc1C,geom_drugs,True,batch1,-5.948945999145508,0.2511756122112274,2.608050584793091,1.7030373811721802,1.7280257940292358,1.080774188041687,1.0,1.0,0.739130437374115,0.0,2.3931984901428223,0.0,0.0,2.217827081680298,0.0,0.0,0.2669957876205444,0.0,0.0,8.0,27.0,4.0,2.0,0.0,0.2064241170883178,-5.948945999145508
VARZPBKOGQGOQO-UHFFFAOYSA-N,VARZPBKOGQGOQO,CCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1,geom_drugs,True,batch1,-6.090959548950195,0.2410213649272918,0.4593130946159363,1.3669077157974243,3.18927264213562,1.087311863899231,1.0,1.0,0.695652186870575,1.0,1.9442322254180908,0.0,0.0,5.118067264556885,0.2367299944162368,0.0,0.6778515577316284,0.0,0.0,4.0,25.0,3.0,4.0,0.0,0.1697780787944793,-6.090959548950195
VATKWQLDDXGOOP-UHFFFAOYSA-N,VATKWQLDDXGOOP,CCc1ccc(CN2CCC(CO)(CC3CCCCO3)CC2)o1,geom_drugs,True,batch1,-5.544233322143555,0.2491167485713958,4.35982608795166,4.315334320068359,2.4740560054779053,1.1657347679138184,1.0,1.0,0.5652173757553101,2.0,1.6453404426574707,0.0,0.0421194434165954,5.309655666351318,0.2268931120634079,0.1281461268663406,0.534964919090271,1.0,0.7261608839035034,13.0,25.0,2.0,3.0,0.0,0.142580360174179,-5.544233322143555
VBAMLJDJYMFHGL-UHFFFAOYSA-N,VBAMLJDJYMFHGL,Cc1cccc(N2CCN(CC(=O)Nc3nccs3)CC2)c1C,geom_drugs,True,batch1,-6.332637310028076,0.2812020480632782,2.996011734008789,4.384886264801025,2.844170331954956,1.0931038856506348,1.0,1.0,0.6086956262588501,1.0,2.000157117843628,0.0,0.0895594507455825,4.59329891204834,0.3700526058673858,0.1455068439245224,1.0,0.0,0.0,7.0,28.0,2.0,1.0,0.0,0.159386321902275,-6.332637310028076
VBMDMPFISDBZOO-UHFFFAOYSA-N,VBMDMPFISDBZOO,Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2O)cc1,geom_drugs,True,batch1,-4.368204116821289,0.2168295532464981,4.799619197845459,4.241056442260742,1.1990240812301636,1.012559175491333,0.8891026377677917,0.7716982960700989,0.4347825944423675,1.0,1.8876185417175293,0.0,0.0,7.101614952087402,0.4148953258991241,0.0,0.4558185935020447,0.0,0.0,7.0,15.0,2.0,3.0,0.1692222207784652,0.1003743633627891,-4.368204116821289
VBNCQXWZJXPJHC-UHFFFAOYSA-N,VBNCQXWZJXPJHC,CCN(CC)c1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1,geom_drugs,True,batch1,-5.110321998596191,0.2671022117137909,2.528892993927002,2.353455305099488,2.3773465156555176,1.0800573825836182,1.0,1.0,0.6521739363670349,0.0,2.146580219268799,0.0,0.0353521630167961,2.685771942138672,0.1357131600379943,0.0755363777279853,0.6255472302436829,0.0,0.0,8.0,26.0,2.0,2.0,0.0051666665822267,0.1582337170839309,-5.110321998596191
VBNGILJPIROIEY-UHFFFAOYSA-N,VBNGILJPIROIEY,O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1F,geom_drugs,True,batch1,-6.207393169403076,0.2541845142841339,2.158090114593506,1.5462476015090942,1.7182245254516602,1.0171469449996948,1.0,1.0,0.695652186870575,0.0,2.1118226051330566,0.0,0.0,3.589315891265869,0.7045983672142029,0.0,0.6104296445846558,0.0,0.0,2.0,21.0,4.0,2.0,0.0,0.2256828397512436,-6.207393169403076
VBTADEDPMGWGJG-UHFFFAOYSA-N,VBTADEDPMGWGJG,OCCC1CN(Cc2ccon2)CCN1CCc1ccccc1,geom_drugs,True,batch1,-5.308210372924805,0.2869510650634765,4.070334911346436,4.311668395996094,1.5025477409362793,1.1010465621948242,1.0,1.0,0.52173912525177,1.0,1.878322005271912,0.0,0.1026570349931716,3.356900215148926,0.5184263586997986,0.1032907739281654,1.0,0.0,0.0,6.0,23.0,1.0,2.0,0.0,0.1534040570259094,-5.308210372924805
VBZWVHQCAXABMP-UHFFFAOYSA-N,VBZWVHQCAXABMP,CN(CC(=O)Nc1ccc(C#N)cc1)Cc1ccc(Cl)c(Cl)c1,geom_drugs,True,batch1,-4.76142168045044,0.2514878809452057,1.5946669578552246,2.768927335739136,2.7603492736816406,1.0696200132369995,1.0,1.0,0.6521739363670349,0.0,2.261906623840332,0.0,0.0,2.921994209289551,0.0,0.0,0.5245610475540161,0.0,0.0,4.0,23.0,3.0,1.0,0.0,0.1402107328176498,-4.76142168045044
VCAYZSRXODIMPV-UHFFFAOYSA-N,VCAYZSRXODIMPV,C=CCNC(NC(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F,geom_drugs,True,batch1,-3.719639539718628,0.1522018909454345,5.392253875732422,6.350788593292236,2.7927920818328857,1.0180644989013672,0.6678174138069153,0.5244695544242859,0.304347813129425,2.0,1.8895107507705688,0.0,0.0025192804168909,5.842813014984131,0.2821460664272308,0.0288824867457151,0.8070769309997559,0.0,0.0,3.0,11.0,2.0,0.0,0.0495333336293697,0.2069226056337356,-3.719639539718628
VCNJIYWLMVPTHX-UHFFFAOYSA-N,VCNJIYWLMVPTHX,CCOc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1,geom_drugs,True,batch1,-6.435024738311768,0.2453067451715469,3.198659658432007,3.905461072921753,1.6457672119140625,1.0041290521621704,1.0,1.0,0.6521739363670349,1.0,1.762496829032898,0.0,0.0,6.130027294158936,0.3286651074886322,0.0,0.5857993364334106,0.0,0.0,5.0,20.0,4.0,3.0,0.5275833606719971,0.2219708859920501,-6.435024738311768
VCXQPXLAECQIKZ-UHFFFAOYSA-N,VCXQPXLAECQIKZ,Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1,geom_drugs,True,batch1,-6.165182113647461,0.2469159513711929,3.0837204456329346,4.023402214050293,3.0030789375305176,0.98910391330719,1.0,0.7238799929618835,0.6086956262588501,1.0,1.7284177541732788,0.0,0.0,2.113489866256714,0.0145558398216962,0.0,0.7470656633377075,0.0,0.0,8.0,15.0,7.0,3.0,0.6320416927337646,0.1329671293497085,-6.165182113647461
VCYRHVNPKLXAON-YBFXNURJSA-N,VCYRHVNPKLXAON,CN(C)c1ccc(/C=N/NC(=O)C(O)c2ccc(Br)cc2)cc1,geom_drugs,True,batch1,-5.66378116607666,0.2411541789770126,2.8027801513671875,4.414127826690674,2.371960163116455,1.0816344022750854,1.0,0.9711086750030518,0.5652173757553101,1.0,1.8672744035720823,0.0,0.0,4.71652364730835,0.4552729427814483,0.0,0.7428299188613892,0.0,0.0,6.0,19.0,3.0,2.0,0.0493000000715255,0.2150631844997406,-5.66378116607666
VCYTYUCPTMZZIG-UHFFFAOYSA-N,VCYTYUCPTMZZIG,COC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(Cl)cc21,geom_drugs,True,batch1,-4.915798664093018,0.1889987736940384,4.735141277313232,3.837422609329224,1.1057602167129517,0.899985671043396,0.6694557666778564,0.6079601049423218,0.3478260934352875,1.0,1.8513742685317995,0.0,0.01013910677284,4.99110746383667,0.6805424094200134,0.022610543295741,0.5485981106758118,0.0,0.0,4.0,9.0,1.0,2.0,0.0,0.2099430859088897,-4.915798664093018
VCYWCPQVFKSMRU-UHFFFAOYSA-N,VCYWCPQVFKSMRU,CCCCN(CCCC)c1cc(C)nc(-c2ccccc2O)n1,geom_drugs,True,batch1,-3.91738510131836,0.2465196400880813,3.875929117202759,4.582201957702637,1.5281453132629397,1.1348817348480225,0.92465478181839,0.7198113203048706,0.47826087474823,0.0,2.3124349117279053,0.0,0.0333539806306362,4.129693031311035,0.0,0.0827982127666473,0.678925633430481,0.0,0.0,7.0,13.0,3.0,1.0,0.0,0.1340375691652298,-3.91738510131836
VDBJYKWXUGXBNB-UHFFFAOYSA-N,VDBJYKWXUGXBNB,O=C1CCCN1CCCNc1ncnc2c1[nH]c1ccccc12,geom_drugs,True,batch1,-6.423176288604736,0.2452985495328903,2.49377989768982,3.5863256454467773,2.0028786659240723,1.0042150020599363,1.0,1.0,0.739130437374115,1.0,2.0949084758758545,0.0,0.0,0.8808746933937073,0.9340586066246032,0.0,1.0,0.0,0.0,7.0,24.0,6.0,3.0,0.2318333387374878,0.1619181483983993,-6.423176288604736
VDCWBOWNVMKAMW-UHFFFAOYSA-N,VDCWBOWNVMKAMW,CC(C)(C)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,geom_drugs,True,batch1,-6.211653709411621,0.240437313914299,0.4765005707740783,1.650116801261902,3.008992910385132,1.1250178813934326,1.0,1.0,0.6521739363670349,1.0,1.9083263874053955,0.0,0.0,4.015164852142334,0.6471966505050659,0.0,0.1471825540065765,0.0,0.0,10.0,22.0,4.0,2.0,0.1080000028014183,0.2358153611421585,-6.211653709411621
VDCYCTMMBZNIHJ-UHFFFAOYSA-N,VDCYCTMMBZNIHJ,CC1=C(C(=O)N2CCOCC2)C(c2cccc(C)c2)NC(=S)N1,geom_drugs,True,batch1,-5.254955291748047,0.2513103187084198,3.084767341613769,4.087879657745361,2.20185923576355,1.0756702423095703,1.0,1.0,0.6521739363670349,0.0,2.105678081512451,0.0,0.0,2.811611652374268,0.0,0.0,0.6570411920547485,0.0,0.0,8.0,22.0,5.0,4.0,0.0,0.1975485980510711,-5.254955291748047
VDFHCOQNGZGGDU-UHFFFAOYSA-N,VDFHCOQNGZGGDU,O=C(NNC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccco1,geom_drugs,True,batch1,-7.1585774421691895,0.2524363994598388,2.0145785808563232,2.977435350418091,2.5406296253204346,0.9881290197372437,1.0,0.9192217588424684,0.6521739363670349,1.0,2.075186491012573,0.0,0.012006645090878,5.504415035247803,0.3680344223976135,0.0452880151569843,0.7449281811714172,0.0,0.0,5.0,17.0,5.0,0.0,0.3767857253551483,0.2039574533700943,-7.1585774421691895
VDHODBWYTMUNNU-UHFFFAOYSA-N,VDHODBWYTMUNNU,CCCCN(C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1,geom_drugs,True,batch1,-5.673385620117188,0.2885811030864715,1.1611297130584717,1.9797284603118896,3.3191967010498047,1.187211513519287,1.0,1.0,0.6521739363670349,1.0,2.082949161529541,0.0,0.1077490970492363,3.369176387786865,0.4277543425559997,0.1085228249430656,0.4470013082027435,0.0,0.0,13.0,28.0,3.0,3.0,0.0,0.2981356084346771,-5.673385620117188
VDNQZRDUVFZIAY-UHFFFAOYSA-O,VDNQZRDUVFZIAY,C[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCCCC1,geom_drugs,True,batch1,-5.447698593139648,0.2402146756649017,2.7785682678222656,3.422114372253418,1.4263479709625244,1.0536201000213623,1.0,0.845880389213562,0.6086956262588501,2.0,1.8882580995559688,0.0,0.0181081071496009,2.64705228805542,0.0,0.0390930511057376,0.5124459862709045,0.0,0.0,7.0,15.0,3.0,3.0,0.0,0.1702629029750824,-5.447698593139648
VDOZKYFRISZVLQ-UHFFFAOYSA-O,VDOZKYFRISZVLQ,Cc1ccc(C)c(OCCOCC[NH+]2CC(C)OC(C)C2)c1C,geom_drugs,True,batch1,-3.2227494716644287,0.3002945482730865,0.5527554750442505,1.4980945587158203,2.8858566284179688,1.1940932273864746,1.0,1.0,0.6086956262588501,0.0,2.1948702335357666,0.0,0.1115912944078445,3.859396696090698,0.5297194123268127,0.1244051977992057,0.468999296426773,0.0,0.0,13.0,25.0,3.0,4.0,0.0,0.1331096738576889,-3.2227494716644287
VDTIHKPXBJQSNY-UHFFFAOYSA-O,VDTIHKPXBJQSNY,Cc1ccc(C(C)C)c(OCCC[NH+](C)Cc2ccccc2)c1,geom_drugs,True,batch1,-4.89639139175415,0.3046139478683471,3.838255643844605,5.048759460449219,2.292711019515991,1.1844874620437622,1.0,1.0,0.47826087474823,0.0,2.355156421661377,0.0,0.121140033006668,2.387692213058472,0.7536513209342957,0.1428661495447158,1.0,0.0,0.0,3.0,23.0,1.0,1.0,0.0,0.1409409195184707,-4.89639139175415
VEBGOCGVLDDBHX-UHFFFAOYSA-N,VEBGOCGVLDDBHX,O=C(Cc1cccs1)NNC(=S)NC(=O)c1ccc(F)c(F)c1,geom_drugs,True,batch1,-5.287270545959473,0.2466727644205093,4.003576755523682,3.6227567195892334,0.9227153658866882,0.9911684393882751,1.0,0.6460495591163635,0.52173912525177,1.0,2.0413644313812256,0.0,0.0,3.887707233428955,0.0,0.0,0.2592573463916778,0.0,0.0,1.0,11.0,4.0,2.0,0.1363999992609024,0.1834564208984375,-5.287270545959473
VEBVHYFEFYJGPE-UHFFFAOYSA-N,VEBVHYFEFYJGPE,CCc1ccccc1NC(=O)C1CCN(c2cnccn2)CC1,geom_drugs,True,batch1,-5.714605808258057,0.2418176829814911,2.142216444015503,2.039644718170166,2.542408227920532,1.059928297996521,1.0,1.0,0.6521739363670349,1.0,2.0380969047546387,0.0,0.0,2.876729726791382,0.5625672936439514,0.0,0.8869518637657166,0.0,0.0,9.0,22.0,5.0,2.0,0.0,0.1815688163042068,-5.714605808258057
VELUJHIDYSOBEH-XYOKQWHBSA-N,VELUJHIDYSOBEH,CNc1ccc(/C=C2\CSc3ccccc3C2=O)cc1[N+](=O)[O-],geom_drugs,True,batch1,-7.005949974060059,0.2555349767208099,2.146554470062256,1.7905709743499756,2.454559087753296,1.0017777681350708,1.0,1.0,0.695652186870575,0.0,2.165741205215454,0.0,0.0,4.821308612823486,0.6019992828369141,0.0,0.1210340186953544,0.0,0.0,4.0,22.0,1.0,0.0,0.0408000014722347,0.1342813521623611,-7.005949974060059
VEMQZOWKJAAQAR-LHQXNBGVSA-N,VEMQZOWKJAAQAR,O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/C=C/c1ccccc1,geom_drugs,True,batch1,-4.440454006195068,0.2589359283447265,3.154958248138428,3.471211194992065,1.9728301763534544,0.9739928245544434,1.0,0.4944573938846588,0.6521739363670349,0.0,2.182658195495605,0.0,0.0,3.718987464904785,0.2790015637874603,0.0,0.8316212296485901,1.0,0.7782552242279053,5.0,8.0,9.0,4.0,1.0,1.0,-4.440454006195068
VEPGLIZYYQDXHB-UHFFFAOYSA-N,VEPGLIZYYQDXHB,Cc1cc(Sc2nc(NC(C)C)nc(NC(C)C)n2)nc(Cl)n1,geom_drugs,True,batch1,-4.3835554122924805,0.2306669205427169,3.4715611934661865,4.651608467102051,2.1878836154937744,1.106609344482422,1.0,0.7076653242111206,0.6086956262588501,2.0,1.935030817985535,0.0,0.0,5.361884593963623,0.274854302406311,0.0,0.3656987249851227,0.0,0.0,4.0,12.0,5.0,1.0,0.3394047617912292,0.1850257366895675,-4.3835554122924805
VEYUZMYYQFYGQK-UHFFFAOYSA-N,VEYUZMYYQFYGQK,Cc1cc(C)c2[nH]c(O)c(N=NC(=S)NCC3CCCO3)c2c1,geom_drugs,True,batch1,-5.458739280700684,0.2416444271802902,3.1618666648864746,4.307873725891113,2.924715757369995,1.064802885055542,1.0,0.8235852122306824,0.6086956262588501,1.0,1.6261345148086548,0.0,0.0,5.791383266448975,0.105762630701065,0.0,0.5188619494438171,0.0,0.0,4.0,17.0,5.0,3.0,0.3055555522441864,0.2682624459266662,-5.458739280700684
VFFCMKCUQXFQLL-UHFFFAOYSA-N,VFFCMKCUQXFQLL,Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2ccncc2)c1,geom_drugs,True,batch1,-4.656176090240479,0.2858160436153412,0.5992925763130188,1.4989097118377686,3.3278794288635254,1.0415197610855105,1.0,0.9670400023460388,0.695652186870575,1.0,1.802127361297608,0.0,0.0959728509187698,3.55302095413208,0.5118848085403442,0.0990100502967834,0.9165830612182616,1.0,0.7283819317817688,9.0,17.0,5.0,3.0,0.3722222149372101,0.4751427173614502,-4.656176090240479
VFFOKZZMLPKPMY-UHFFFAOYSA-N,VFFOKZZMLPKPMY,CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(Cl)cc1,geom_drugs,True,batch1,-5.858506679534912,0.2409962862730026,3.4435062408447266,2.23232364654541,1.173416018486023,1.088458776473999,1.0,1.0,0.52173912525177,1.0,2.059216260910034,0.0,0.0,4.694388389587402,0.587299644947052,0.0,0.2511244416236877,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1445403546094894,-5.858506679534912
VFJJDPPORUAUKL-UHFFFAOYSA-N,VFJJDPPORUAUKL,CCCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,geom_drugs,True,batch1,-5.113894939422607,0.241471067070961,3.642111301422119,3.953542709350586,2.9438304901123047,1.070164918899536,1.0,0.9970521926879884,0.5652173757553101,1.0,1.9622145891189573,0.0,0.0,4.491525173187256,0.2821403741836548,0.0,0.8864954710006714,0.0,0.0,5.0,20.0,3.0,1.0,0.0324999988079071,0.1436960250139236,-5.113894939422607
VFOIBQTXTFIORA-UHFFFAOYSA-N,VFOIBQTXTFIORA,CN(C)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1O,geom_drugs,True,batch1,-6.61773157119751,0.2723806798458099,2.5143373012542725,4.018352031707764,2.189123153686523,1.0969749689102173,1.0,1.0,0.6521739363670349,3.0,1.8042421340942385,0.0,0.1145642399787902,4.229812145233154,0.3617970645427704,0.1493457406759262,0.3041504919528961,1.0,0.7468194365501404,6.0,21.0,4.0,3.0,0.0,0.1566635966300964,-6.61773157119751
VFPVAXMPEMYKED-KEBDBYFISA-N,VFPVAXMPEMYKED,C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)c1cccs1,geom_drugs,True,batch1,-5.436031818389893,0.230813056230545,3.9406585693359375,4.959078311920166,3.120280504226685,1.005419373512268,0.9333195090293884,0.8718238472938538,0.52173912525177,1.0,1.872536778450012,0.0,0.005107129458338,2.506343126296997,0.0,0.0115198846906423,0.7353659272193909,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.2962868809700012,-5.436031818389893
VFQQMNPIPMXSQY-RQZCQDPDSA-N,VFQQMNPIPMXSQY,Cc1cccc(NC(=S)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1,geom_drugs,True,batch1,-4.72430419921875,0.2531495690345764,0.9655108451843262,1.50108802318573,3.4033474922180176,1.0322006940841677,1.0,0.7935730814933777,0.5652173757553101,0.0,2.214585065841675,0.0,0.0,4.845756530761719,0.5760583281517029,0.0,0.0479800514876842,0.0,0.0,7.0,14.0,3.0,1.0,0.163000002503395,0.2392069399356842,-4.72430419921875
VFRLDCMGGXSFQP-UHFFFAOYSA-N,VFRLDCMGGXSFQP,COCCNC(=S)NC1CC2CCC(C1)N2Cc1ccccc1,geom_drugs,True,batch1,-5.495609760284424,0.2900811433792114,3.868897676467896,3.9550278186798096,1.4995445013046265,1.1487312316894531,1.0,1.0,0.6086956262588501,1.0,2.0724432468414307,0.0,0.1107395738363266,4.141967296600342,0.3289875090122223,0.1382421404123306,0.7339152097702026,0.0,0.0,7.0,23.0,1.0,4.0,0.0,0.0927398949861526,-5.495609760284424
VFTPFOHIKZVFII-UFFVCSGVSA-N,VFTPFOHIKZVFII,O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/C1CCCCC1,geom_drugs,True,batch1,-5.5353546142578125,0.2427461296319961,3.4311234951019287,4.62998104095459,2.867567300796509,1.0393404960632324,1.0,1.0,0.52173912525177,1.0,1.936786413192749,0.0,7.394369276880752e-06,8.349287986755371,0.0,0.0111886784434318,0.7491741180419922,0.0,0.0,11.0,22.0,3.0,0.0,0.0,0.2635315656661987,-5.5353546142578125
VFUGYWPDNSHFOM-UHFFFAOYSA-N,VFUGYWPDNSHFOM,CCC(=O)Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1,geom_drugs,True,batch1,-5.825911521911621,0.2416347116231918,1.0401687622070312,1.5856807231903076,3.2808780670166016,1.0650895833969116,1.0,1.0,0.739130437374115,1.0,1.7289289236068726,0.0,0.0,5.682802677154541,0.5498811602592468,0.0,0.1754413843154907,0.0,0.0,3.0,22.0,3.0,1.0,0.0,0.1596732884645462,-5.825911521911621
VFUMVDUKNDWFDI-UHFFFAOYSA-O,VFUMVDUKNDWFDI,C[NH+]1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(N)=O)C1,geom_drugs,True,batch1,-6.84557580947876,0.3023236393928528,1.9087013006210327,2.767353773117065,2.973234176635742,1.0613046884536743,1.0,0.9711086750030518,0.695652186870575,2.0,1.8269327878952024,0.0,0.1567921489477157,3.333001136779785,0.4375791251659393,0.157487079501152,0.2847449481487274,0.0,0.0,9.0,18.0,5.0,3.0,0.2771666646003723,0.4166113436222076,-6.84557580947876
VFWLTERDEYTHEO-UHFFFAOYSA-N,VFWLTERDEYTHEO,CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCOCC3)sc2c1,geom_drugs,True,batch1,-5.223906993865967,0.2524282932281494,0.7851101756095886,1.3227959871292114,2.7829806804656982,1.0455340147018433,1.0,0.9929835200309752,0.695652186870575,0.0,2.1786751747131348,0.0,0.0,3.235191822052002,0.4717566668987274,0.0,0.593250036239624,0.0,0.0,2.0,18.0,4.0,1.0,0.2723809480667114,0.1590030789375305,-5.223906993865967
VGBGUYAOJQSICM-UHFFFAOYSA-N,VGBGUYAOJQSICM,O=C(CN1CCOCC1)Nc1ncc(Cc2cccc(Cl)c2)s1,geom_drugs,True,batch1,-4.926616668701172,0.2512952983379364,0.9994330406188964,1.8419886827468872,3.4152066707611084,1.0762150287628174,1.0,0.9192217588424684,0.6086956262588501,0.0,2.127825260162353,0.0,0.0,3.951153755187988,0.3806239664554596,0.0,0.4606799483299255,0.0,0.0,4.0,17.0,3.0,1.0,0.0,0.1357307434082031,-4.926616668701172
VGCWTQGUDWVHSB-UHFFFAOYSA-N,VGCWTQGUDWVHSB,O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccnc1Cl,geom_drugs,True,batch1,-6.218740940093994,0.2416327744722366,2.0739586353302,1.4946496486663818,1.760988712310791,1.0651469230651855,1.0,1.0,0.695652186870575,1.0,2.066849708557129,0.0,0.0,3.5237185955047607,0.7317213416099548,0.0,0.6950575113296509,0.0,0.0,5.0,24.0,3.0,1.0,0.0,0.2171685695648193,-6.218740940093994
VGIHVCVUVDWHOW-UHFFFAOYSA-N,VGIHVCVUVDWHOW,Cc1ccc(NC2CCCN(C(=O)CCC3(C)CC3)C2)cc1C,geom_drugs,True,batch1,-5.451652050018311,0.240153282880783,3.864964485168457,3.315780639648437,0.3026049435138702,1.168172001838684,1.0,1.0,0.47826087474823,1.0,2.0437610149383545,0.0,0.0,5.8385515213012695,0.5202698707580566,0.0,0.87479168176651,0.0,0.0,16.0,22.0,1.0,1.0,0.0,0.1443274021148681,-5.451652050018311
VGNKGJRYGPZQAE-UHFFFAOYSA-N,VGNKGJRYGPZQAE,Cc1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cn2)cc1C,geom_drugs,True,batch1,-5.125779151916504,0.2512757778167724,0.7699798345565796,1.7750847339630127,3.4202609062194824,1.0769319534301758,1.0,0.9670400023460388,0.739130437374115,0.0,2.215465545654297,0.0,0.0,2.8380351066589355,0.0,0.0,0.6832504272460938,0.0,0.0,5.0,17.0,5.0,3.0,0.054166667163372,0.2215894162654876,-5.125779151916504
VGSBOMKSYLFNPP-UHFFFAOYSA-N,VGSBOMKSYLFNPP,CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc2ccccc12,geom_drugs,True,batch1,-3.225446939468384,0.1665780246257782,5.590192317962647,5.817004680633545,1.4036060571670532,1.0067096948623655,0.6460495591163635,0.6460495591163635,0.304347813129425,0.0,2.3281078338623047,0.0,0.0,7.668845176696777,0.0,0.0,1.0,0.0,0.0,2.0,12.0,0.0,1.0,0.0,0.3462156653404236,-3.225446939468384
VGTHCLKUKSPMSF-UHFFFAOYSA-N,VGTHCLKUKSPMSF,O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CC1,geom_drugs,True,batch1,-4.42885160446167,0.2512247860431671,3.0791497230529785,2.3306496143341064,2.617717742919922,1.0788530111312866,1.0,1.0,0.6521739363670349,0.0,2.243398904800415,0.0,0.0,2.733797311782837,0.0,0.0,0.7217968106269836,1.0,0.2410345375537872,8.0,22.0,4.0,2.0,0.2056666612625122,0.1401856988668441,-4.42885160446167
VGWHDAOBNXCTOT-UHFFFAOYSA-N,VGWHDAOBNXCTOT,CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1,geom_drugs,True,batch1,-5.196438789367676,0.2531546950340271,2.5605008602142334,2.1012680530548096,2.658360481262207,1.1033978462219238,1.0,1.0,0.6521739363670349,2.0,1.801518440246582,0.0,0.0498620606958866,1.8108593225479128,0.3778732120990753,0.0807766914367675,1.0,0.0,0.0,2.0,22.0,4.0,4.0,0.5497999787330627,0.1349941492080688,-5.196438789367676
VGXQLRPRTMNFJL-FQEVSTJZSA-N,VGXQLRPRTMNFJL,c1ccc(C[C@H]2CNCCN2CC2(c3ccccc3)CC2)cc1,geom_drugs,True,batch1,-5.673544883728027,0.2597874402999878,4.187822818756104,3.877298831939697,0.5406005382537842,1.1248745918273926,1.0,0.9232904314994812,0.47826087474823,1.0,1.5952727794647217,0.0,0.0429970249533653,4.6680097579956055,0.4851552248001098,0.0736919865012168,0.969512104988098,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1268224120140075,-5.673544883728027
VGZDXCDITVWVSG-SDNWHVSQSA-N,VGZDXCDITVWVSG,C/C(N)=C(/C#N)C(=O)COC(=O)Cc1coc2cc(C)ccc12,geom_drugs,True,batch1,-5.339212417602539,0.2639747560024261,2.388267040252685,3.673148393630981,2.9487946033477783,1.0162581205368042,1.0,0.94516521692276,0.6521739363670349,1.0,2.0926177501678467,0.0,0.0438239388167858,3.405109643936157,0.4305317401885986,0.0442872904241085,0.5074747800827026,1.0,0.3282863199710846,5.0,18.0,5.0,2.0,0.6433333158493042,0.2807478904724121,-5.339212417602539
VGZHIPLHFZHZKQ-VOTSOKGWSA-N,VGZHIPLHFZHZKQ,O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1cnccn1,geom_drugs,True,batch1,-4.570410251617432,0.255783349275589,1.085073471069336,1.1741541624069214,3.3386144638061523,0.9993118047714232,1.0,0.59416264295578,0.5652173757553101,0.0,2.287705898284912,0.0,0.0,3.9220712184906006,0.0,0.0,0.7251229286193848,0.0,0.0,4.0,9.0,5.0,3.0,0.4286904633045196,0.1298787891864776,-4.570410251617432
VHLPXENJGUMFEO-UHFFFAOYSA-N,VHLPXENJGUMFEO,CNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,geom_drugs,True,batch1,-7.191598892211914,0.224003404378891,1.5193527936935425,1.272000074386597,2.627333402633667,1.0195268392562866,1.0,1.0,0.8260869383811951,3.0,2.054516315460205,0.0,0.0,0.5451273322105408,0.9582846164703368,0.0,1.0,0.0,0.0,5.0,22.0,5.0,3.0,0.3192857205867767,0.4056157767772674,-7.191598892211914
VHQSXJGNWFQFIS-UHFFFAOYSA-N,VHQSXJGNWFQFIS,O=C(CCn1c(=O)sc2ccccc21)NCCN1CCOCC1,geom_drugs,True,batch1,-6.370718002319336,0.2705850005149841,1.2394126653671265,1.4270678758621216,3.1775026321411133,1.0774480104446411,1.0,1.0,0.8260869383811951,0.0,2.212845087051392,0.0,0.0429402217268943,3.1119329929351807,0.2014420628547668,0.0860471203923225,0.9605947732925416,0.0,0.0,10.0,25.0,5.0,2.0,0.0495833344757556,0.5879700779914856,-6.370718002319336
VHTGDWPHWBLKIS-UHFFFAOYSA-N,VHTGDWPHWBLKIS,Cc1ccc(NC(=S)N(CCN(C)C)Cc2cccs2)c(C)c1,geom_drugs,True,batch1,-5.541587829589844,0.2409331500530243,3.082909345626831,3.984217405319214,1.9014233350753784,1.1832832098007202,1.0,1.0,0.6086956262588501,1.0,1.989124417304993,0.0,0.0018422597786411,6.9677276611328125,0.0278372447937726,0.1281348615884781,0.7728515863418579,0.0,0.0,11.0,21.0,2.0,2.0,0.0,0.1564576774835586,-5.541587829589844
VHTNZIIBDZALGY-UHFFFAOYSA-N,VHTNZIIBDZALGY,CC(=O)c1ccc(NC(=S)NC(C)c2ccc(Cl)cc2Cl)cc1,geom_drugs,True,batch1,-4.725243091583252,0.2506896555423736,1.3151692152023315,2.735530376434326,2.763238430023194,1.1051182746887207,1.0,1.0,0.695652186870575,0.0,2.1021854877471924,0.0,0.0,3.4303557872772217,0.3532738089561462,0.0,0.8289844393730164,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.3850159049034118,-4.725243091583252
VHYCDWMUTMEGQY-QGZVFWFLSA-N,VHYCDWMUTMEGQY,CC(C)NC[C@@H](O)COc1ccc(COCCOC(C)C)cc1,geom_drugs,True,batch1,-5.167262077331543,0.239285871386528,0.9314326643943788,2.1713240146636963,2.6875336170196533,1.1930608749389648,1.0,0.9970521926879884,0.5652173757553101,3.0,1.918627381324768,0.0,0.0426782928407192,5.263229846954346,0.2298325896263122,0.1237074881792068,0.0744404718279838,1.0,0.9923672080039978,5.0,20.0,3.0,3.0,0.0,0.2733889818191528,-5.167262077331543
VHYCDWMUTMEGQY-UHFFFAOYSA-O,VHYCDWMUTMEGQY,CC(C)[NH2+]CC(O)COc1ccc(COCCOC(C)C)cc1,geom_drugs,True,batch1,-4.928123950958252,0.2471727579832077,0.8818569183349609,1.064504861831665,2.6149697303771973,1.2016056776046753,1.0,1.0,0.5652173757553101,2.0,1.994688868522644,0.0,0.038018848747015,5.371052265167236,0.3411566317081451,0.1235256940126419,1.0,0.0,0.0,5.0,22.0,3.0,3.0,0.0452999994158744,0.1549658328294754,-4.928123950958252
VIBXULIECXHSSF-UHFFFAOYSA-N,VIBXULIECXHSSF,O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1,geom_drugs,True,batch1,-5.327236652374268,0.2117598354816436,4.794981479644775,5.7321457862854,1.702614426612854,0.9845448136329652,0.8076708316802979,0.7461751699447632,0.47826087474823,0.0,2.2540245056152344,0.0,0.0052495277486741,2.807461738586426,0.0,0.0109113864600658,0.4676736891269684,0.0,0.0,3.0,13.0,1.0,1.0,0.0,0.1025091782212257,-5.327236652374268
VKRFGMOQABWLTQ-UHFFFAOYSA-N,VKRFGMOQABWLTQ,CC1CCc2nn(CC(=O)NCCCN3CCOCC3)cc2C1,geom_drugs,True,batch1,-5.234151840209961,0.2946236729621887,1.9684361219406128,0.7184678912162781,1.9514319896698,1.1238709688186646,1.0,1.0,0.6086956262588501,1.0,2.04957127571106,0.0,0.1203877702355384,3.7162718772888175,0.9694156646728516,0.1286830157041549,1.0,1.0,0.998626470565796,11.0,22.0,4.0,3.0,0.0,0.1009799316525459,-5.234151840209961
VKSFAFPCPKCRHR-UHFFFAOYSA-N,VKSFAFPCPKCRHR,Cc1cccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c1,geom_drugs,True,batch1,-4.756260871887207,0.2257569879293441,4.977381706237793,6.250605583190918,2.575099468231201,0.988444447517395,0.9150460958480836,0.7716982960700989,0.4347825944423675,1.0,1.8569424152374268,0.0,5.408702463682857e-07,9.342069625854492,0.0,0.0134916342794895,0.2843111157417297,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1084515377879142,-4.756260871887207
VKVHRFIOMCSXQG-UHFFFAOYSA-N,VKVHRFIOMCSXQG,CCN(CC)S(=O)(=O)c1ccc(NCCc2ccccn2)nc1,geom_drugs,True,batch1,-4.92689847946167,0.2507853507995605,2.849608898162842,4.029560565948486,2.3613109588623047,1.0992975234985352,1.0,1.0,0.6086956262588501,0.0,2.3005642890930176,0.0,0.0,1.475731611251831,0.5823407769203186,0.0,1.0,0.0,0.0,9.0,22.0,4.0,1.0,0.1687777787446975,0.1462783068418502,-4.92689847946167
VKWUBLVZBOKIQT-UHFFFAOYSA-N,VKWUBLVZBOKIQT,CCCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(C)C(=O)C21,geom_drugs,True,batch1,-3.9639947414398193,0.2934249639511108,3.877676725387573,4.578582286834717,1.7295403480529783,1.0303655862808228,1.0,1.0,0.5652173757553101,0.0,2.1486079692840576,0.0,0.0892503187060356,3.692034721374512,0.596622109413147,0.0948189795017242,1.0,0.0,0.0,7.0,23.0,2.0,3.0,0.1373809576034546,0.1279587596654892,-3.9639947414398193
VKXNABHNRDYYCK-UHFFFAOYSA-N,VKXNABHNRDYYCK,Cc1[nH]n(C(N)=S)c(=O)c1N=Nc1cc(C(F)(F)F)ccc1Cl,geom_drugs,True,batch1,-4.441280364990234,0.2347894757986068,4.655184745788574,5.094314098358154,2.005211591720581,0.967053771018982,0.8879765868186951,0.4206956624984741,0.47826087474823,0.0,2.486943244934082,0.0,0.0061725308187305,5.71012544631958,0.3524543642997741,0.0298233479261398,1.0,1.0,0.5310933589935303,4.0,7.0,5.0,1.0,0.3962500095367431,0.0806241109967231,-4.441280364990234
VKZGOAJFKGUUAQ-UHFFFAOYSA-N,VKZGOAJFKGUUAQ,COc1ccccc1NC(C)C(=O)Nc1ccc(C(C)=O)cc1,geom_drugs,True,batch1,-4.732262134552002,0.2520779967308044,2.335743188858032,3.005340099334717,1.7490127086639404,1.0533332824707031,1.0,1.0,0.695652186870575,0.0,2.236056089401245,0.0,0.0,3.971642255783081,0.0,0.0,0.3731204867362976,0.0,0.0,2.0,19.0,4.0,3.0,0.0990666672587394,0.1397145539522171,-4.732262134552002
VKZUXKFTDPLPAS-UHFFFAOYSA-N,VKZUXKFTDPLPAS,CCC(C)c1ccccc1OCCCN(C)Cc1ccccc1,geom_drugs,True,batch1,-4.65685510635376,0.2753825187683105,4.594762802124023,3.7191739082336426,0.5684092044830322,1.1737347841262815,1.0,1.0,0.47826087474823,0.0,2.222253561019897,0.0,0.0561098083853721,4.24301815032959,0.0,0.1472938358783722,0.4515294432640075,0.0,0.0,4.0,22.0,1.0,1.0,0.0,0.154882401227951,-4.65685510635376
VLEXSUFTPPVMOX-UHFFFAOYSA-N,VLEXSUFTPPVMOX,CN1CCc2c1nc1ccccc1c2NC(=O)CN1CCCC1,geom_drugs,True,batch1,-5.081798076629639,0.2225529253482818,4.556347370147705,5.497971534729004,2.5077176094055176,1.0439856052398682,0.9943947792053224,0.8714034557342529,0.47826087474823,3.0,1.970213890075684,0.0,0.0032232436351478,6.581005096435547,0.077314868569374,0.1123180091381073,0.8342710137367249,0.0,0.0,3.0,17.0,2.0,2.0,0.0,0.1683526933193206,-5.081798076629639
VLJKAQPMZUVCPF-UHFFFAOYSA-N,VLJKAQPMZUVCPF,CN(C)c1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1,geom_drugs,True,batch1,-4.917617321014404,0.2588576376438141,0.806748628616333,2.07024884223938,3.246107339859009,1.1180788278579712,1.0,0.8714034557342529,0.5652173757553101,0.0,2.275703430175781,0.0,0.0185422636568546,2.200625419616699,0.0,0.0476025938987731,0.8364570140838623,0.0,0.0,1.0,17.0,4.0,2.0,0.0,0.1574972867965698,-4.917617321014404
VLOABKCKANAPIL-UHFFFAOYSA-N,VLOABKCKANAPIL,CC1(C)CNC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1,geom_drugs,True,batch1,-4.56492280960083,0.2513319253921509,1.661605715751648,1.3195229768753052,2.375337600708008,1.0748960971832275,1.0,0.9711086750030518,0.695652186870575,0.0,2.2516536712646484,0.0,0.0,4.383533000946045,0.7022630572319031,0.0,0.4316235482692718,0.0,0.0,4.0,19.0,5.0,3.0,0.2804761826992035,0.1572308540344238,-4.56492280960083
VLOLQFWLZQREGH-SRZZPIQSSA-N,VLOLQFWLZQREGH,C/C(=N\NC(=S)NC1CCCCC1)c1cccc(C(F)(F)F)c1,geom_drugs,True,batch1,-5.316155910491943,0.2400815039873123,4.27897834777832,5.149538516998291,2.332562208175659,1.0690752267837524,0.9455856084823608,0.9455856084823608,0.52173912525177,0.0,2.3877644538879395,0.0,0.0048448950983583,2.982645273208618,0.0,0.0098049128428101,0.7502392530441284,0.0,0.0,4.0,17.0,0.0,0.0,0.0,0.142071858048439,-5.316155910491943
VLQUROIGJHGFHJ-UHFFFAOYSA-N,VLQUROIGJHGFHJ,CCS(=O)(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NN)O2,geom_drugs,True,batch1,-4.959661483764648,0.2519958615303039,4.687921047210693,5.31012773513794,1.7116299867630005,1.0393692255020142,0.9970183968544006,0.7976417541503906,0.47826087474823,0.0,2.2799835205078125,0.0,0.0,8.347092628479004,0.0156785082072019,0.0,0.4879977703094482,0.0,0.0,2.0,16.0,2.0,0.0,0.2809999883174896,0.2107503712177276,-4.959661483764648
VLXKKLBPHRIIRN-UHFFFAOYSA-N,VLXKKLBPHRIIRN,O=[N+]([O-])c1cccc(CN2CC=C(c3ccc(F)cc3)CC2)c1,geom_drugs,True,batch1,-5.92718505859375,0.316975325345993,2.3465733528137207,1.0460563898086548,1.9309372901916504,1.0087168216705322,1.0,1.0,0.6521739363670349,0.0,2.2744293212890625,0.0,0.137979194521904,3.439117193222046,0.3047360181808471,0.1399656683206558,0.4885016679763794,0.0,0.0,8.0,24.0,1.0,1.0,0.0,0.1196661069989204,-5.92718505859375
VLXRSURXOJXMSQ-UHFFFAOYSA-N,VLXRSURXOJXMSQ,O=C(CF)NC(NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl,geom_drugs,True,batch1,-5.1581854820251465,0.2341811805963516,3.6878724098205566,4.500405311584473,2.506668329238892,1.0533620119094849,0.9684175252914428,0.6201061010360718,0.52173912525177,1.0,1.931739926338196,0.0,0.0,1.4795444011688232,0.5313762426376343,0.0,0.8170071244239807,0.0,0.0,2.0,11.0,4.0,3.0,0.345714271068573,0.2208045721054077,-5.1581854820251465
VMGPKFZLECKZKS-UHFFFAOYSA-N,VMGPKFZLECKZKS,CC1(C)CC(=O)C2=C(C1)NCN(Cc1ccc3c(c1)OCO3)C2,geom_drugs,True,batch1,-6.238245964050293,0.2423791140317917,2.796765089035034,3.398898124694824,1.9227547645568848,1.046566367149353,1.0,1.0,0.6521739363670349,1.0,1.9612126350402832,0.0,0.0,3.908942937850952,0.7869881987571716,0.0,1.0,0.0,0.0,6.0,21.0,4.0,4.0,0.0,0.1243233233690261,-6.238245964050293
VMILMBVKUUHGQE-UHFFFAOYSA-N,VMILMBVKUUHGQE,Cc1cc(C)c(NC(=S)NCCCSC2CCCCC2)c(C)c1,geom_drugs,True,batch1,-5.032193660736084,0.240025520324707,3.347395658493042,4.622662544250488,3.305910110473633,1.2352114915847778,1.0,1.0,0.5652173757553101,1.0,1.971129894256592,0.0,0.0,4.048065662384033,0.0,0.0,0.3449794054031372,0.0,0.0,10.0,22.0,2.0,1.0,0.0,0.1386397182941436,-5.032193660736084
VMLGUIRJVNAVEN-UHFFFAOYSA-N,VMLGUIRJVNAVEN,COc1ccc2[nH]c(C)c(C(=O)CN3CC(C)OC(C)C3)c2c1,geom_drugs,True,batch1,-5.734592914581299,0.2410264611244201,0.5468292236328125,1.7465122938156128,3.243175506591797,1.0870823860168457,1.0,1.0,0.782608687877655,1.0,1.8162134885787964,0.0,0.0,1.4395461082458496,0.5608706474304199,0.0,1.0,0.0,0.0,13.0,25.0,3.0,3.0,0.0,0.2109566777944564,-5.734592914581299
VMOCLEWAYVQFIP-UHFFFAOYSA-N,VMOCLEWAYVQFIP,Nn1c(SCC(=O)NC2CCCC2)nnc1-c1ccccc1F,geom_drugs,True,batch1,-7.305490970611572,0.2228300124406814,3.584131956100464,4.371363639831543,3.333890438079834,1.0377347469329834,1.0,0.7445386648178101,0.5652173757553101,3.0,1.767463445663452,0.0,0.0,7.883860111236572,0.0,0.0,0.6396044492721558,0.0,0.0,6.0,13.0,4.0,1.0,0.2870000004768371,0.2374222874641418,-7.305490970611572
VMWKJPSTEGLDAW-RVDMUPIBSA-N,VMWKJPSTEGLDAW,CC/C(C)=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-],geom_drugs,True,batch1,-3.229996681213379,0.2448621690273285,4.915309906005859,5.570864200592041,1.4092882871627808,1.0622795820236206,0.9725199937820436,0.8235852122306824,0.4347825944423675,0.0,2.3422281742095947,0.0,0.0,5.375123023986816,0.3323532044887543,0.0,0.5763013362884521,0.0,0.0,4.0,16.0,2.0,0.0,0.1871249973773956,0.1656888276338577,-3.229996681213379
VNASBOLHKIJHSV-UHFFFAOYSA-N,VNASBOLHKIJHSV,OCCC1CN(CC2CCCCC2)CCN1CC1CCCCC1,geom_drugs,True,batch1,-5.212019443511963,0.2561922669410705,3.499000072479248,3.95817494392395,1.3000298738479614,1.2458781003952026,1.0,1.0,0.5652173757553101,1.0,1.8134467601776123,0.0,0.035940945148468,4.912241458892822,0.4446080029010772,0.0748001560568809,0.7832059860229492,0.0,0.0,9.0,31.0,2.0,1.0,0.0,0.0547942519187927,-5.212019443511963
VNHXWLBWLGSEEM-UHFFFAOYSA-N,VNHXWLBWLGSEEM,CN1CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC1,geom_drugs,True,batch1,-4.665408134460449,0.2708179950714111,3.2244527339935303,4.211051940917969,1.9046918153762813,0.9888458847999572,1.0,1.0,0.6086956262588501,0.0,2.297108888626098,0.0,0.0308246854692697,2.918262720108032,0.0,0.0628849565982818,1.0,0.0,0.0,11.0,24.0,4.0,2.0,0.0,0.17214897274971,-4.665408134460449
VNIFGWKSPUGNSS-UHFFFAOYSA-N,VNIFGWKSPUGNSS,CCc1ccccc1NC(=S)N1CCNC(=O)C1CC(=O)OC,geom_drugs,True,batch1,-4.1467366218566895,0.2158038020133972,5.193082809448242,6.061832904815674,3.3078155517578125,1.0875699520111084,0.8591373562812805,0.7716982960700989,0.3913043439388275,0.0,2.100168466567993,0.0,8.412754141318146e-06,8.811115264892578,0.0,0.0440927259624004,0.735820472240448,0.0,0.0,3.0,15.0,1.0,0.0,0.0296388883143663,0.2071267217397689,-4.1467366218566895
VNIJAFIUIFNBPP-UHFFFAOYSA-N,VNIJAFIUIFNBPP,CCc1c(C)nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c1=O,geom_drugs,True,batch1,-6.757080554962158,0.2412025332450866,1.867409110069275,3.099766254425049,2.359127998352051,1.079713225364685,1.0,1.0,0.6521739363670349,1.0,1.817561388015747,0.0,0.0,4.615872859954834,0.6118472218513489,0.0,0.5500755906105042,0.0,0.0,7.0,23.0,4.0,2.0,0.0,0.1494469791650772,-6.757080554962158
VNLJKDIKAVYCCM-UHFFFAOYSA-N,VNLJKDIKAVYCCM,O=C(NC(=S)N1CCN(C2CCCCC2)CC1)c1ccccc1,geom_drugs,True,batch1,-5.143217086791992,0.2931813299655914,4.22368860244751,4.985625267028809,3.1786556243896484,1.1265089511871338,1.0,1.0,0.52173912525177,0.0,2.5472655296325684,0.0,0.0950200036168098,2.345689296722412,0.7635764479637146,0.1140399724245071,1.0,0.0,0.0,4.0,29.0,2.0,1.0,0.0,0.0975107550621032,-5.143217086791992
VNNYASBHZWEYAF-UHFFFAOYSA-N,VNNYASBHZWEYAF,Fc1ccccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,geom_drugs,True,batch1,-6.883676528930664,0.3093108534812927,3.354349136352539,3.995823383331299,1.9597408771514893,1.0128172636032104,1.0,1.0,0.5652173757553101,0.0,2.420637845993042,0.0,0.1217299401760101,3.98061203956604,0.4860211908817291,0.1417611688375473,1.0,0.0,0.0,6.0,23.0,2.0,2.0,0.0,0.1386999785900116,-6.883676528930664
VNPXLRLOYWTKEC-UHFFFAOYSA-N,VNPXLRLOYWTKEC,CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1F,geom_drugs,True,batch1,-5.9849066734313965,0.2475313246250152,3.4555418491363525,4.214878082275391,1.849518060684204,0.9841433763504028,1.0,0.7935730814933777,0.6086956262588501,1.0,1.910280466079712,0.0,0.0,3.692411422729492,0.2867889106273651,0.0,0.7771582007408142,0.0,0.0,6.0,14.0,4.0,1.0,0.2056666612625122,0.2880456447601318,-5.9849066734313965
VNRSRVXFGIQMBW-UHFFFAOYSA-N,VNRSRVXFGIQMBW,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2)CC1,geom_drugs,True,batch1,-5.94434928894043,0.2517661452293396,3.7928452491760254,2.8440959453582764,0.4425937235355377,1.1055197715759275,1.0,0.953302562236786,0.52173912525177,2.0,1.939000129699707,0.0,0.0468504093587398,3.449963092803955,0.0,0.0951759591698646,0.7118613123893738,0.0,0.0,11.0,22.0,4.0,4.0,0.1185555532574653,0.1774947643280029,-5.94434928894043
VOHPEEXBMNNPHG-YPKPFQOOSA-N,VOHPEEXBMNNPHG,COc1ccccc1Oc1ccc(N/C=C2/CCCC2=O)cc1,geom_drugs,True,batch1,-6.781431674957275,0.2679000496864319,0.5595101714134216,2.123401403427124,3.014198541641236,1.0315698385238647,1.0,1.0,0.8695651888847351,1.0,1.837304949760437,0.0,0.0549158379435539,4.373832702636719,0.0605006068944931,0.1549991518259048,0.13515605032444,0.0,0.0,7.0,24.0,4.0,2.0,0.0,0.2061750143766403,-6.781431674957275
VOOHISAXFJDCGE-UHFFFAOYSA-N,VOOHISAXFJDCGE,CC1(C)CC(CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1,geom_drugs,True,batch1,-5.359824180603027,0.2422877997159958,5.152538776397705,5.426510810852051,3.062208890914917,1.0955698490142822,1.0,0.927359104156494,0.4347825944423675,2.0,2.017197847366333,0.0,0.0254111159592866,1.7024775743484497,0.4181660711765289,0.0445151701569557,0.6688700914382935,0.0,0.0,8.0,21.0,2.0,3.0,0.0495333336293697,0.1885945349931717,-5.359824180603027
VOOQHYHDUANLDB-YBFXNURJSA-N,VOOQHYHDUANLDB,O=C(CNc1ccccc1)N/N=C/c1ccc2c(c1)OCCO2,geom_drugs,True,batch1,-4.9254961013793945,0.2453643977642059,0.8230868577957153,2.2432339191436768,3.1780035495758057,1.0035269260406494,1.0,0.8932783007621765,0.6086956262588501,1.0,1.8592666387557983,0.0,0.0,1.683730125427246,0.5380083918571472,0.0,1.0,1.0,0.9957171082496644,6.0,16.0,4.0,2.0,0.1327777802944183,0.2167819291353225,-4.9254961013793945
VOPFQJOEZVZZEQ-UHFFFAOYSA-N,VOPFQJOEZVZZEQ,CN1CCN(CCP(=O)(c2ccccc2)c2ccccc2)CC1,geom_drugs,True,batch1,-4.052518844604492,0.2811280786991119,3.037100553512573,4.096102714538574,2.124556541442871,1.1416200399398804,1.0,1.0,0.52173912525177,0.0,2.381131172180176,0.0,0.0685178264975547,1.531951665878296,0.954436421394348,0.137371689081192,1.0,0.0,0.0,7.0,24.0,3.0,2.0,0.0,0.1328746378421783,-4.052518844604492
VORHNHLKAWILNF-UHFFFAOYSA-N,VORHNHLKAWILNF,CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1,geom_drugs,True,batch1,-4.781529426574707,0.2515718638896942,3.972553014755249,4.716434955596924,2.207282781600952,1.0669820308685305,1.0,0.8495286703109741,0.5652173757553101,0.0,2.4980764389038086,0.0,0.0,1.970043897628784,0.1323736310005188,0.0,0.8104260563850403,0.0,0.0,7.0,18.0,4.0,1.0,0.2056666612625122,0.1411441415548324,-4.781529426574707
VOSQYSATOBJONB-UHFFFAOYSA-O,VOSQYSATOBJONB,C[NH+](C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,geom_drugs,True,batch1,-4.902858257293701,0.2368268519639969,4.313328266143799,4.430639266967773,1.2544389963150024,1.183598518371582,0.94516521692276,0.94516521692276,0.4347825944423675,1.0,1.7127751111984253,0.0,0.0231828149408102,5.847148418426514,0.5480579733848572,0.133654698729515,1.0,0.0,0.0,6.0,18.0,0.0,2.0,0.0,0.1491678059101104,-4.902858257293701
VOUGKYHXXDFZTI-UHFFFAOYSA-N,VOUGKYHXXDFZTI,COc1ccc(NC(=O)Cn2nnc(C(N)=O)c2N)c(OC)c1,geom_drugs,True,batch1,-5.096074104309082,0.2476725280284881,2.761651992797852,3.8348500728607178,2.2618865966796875,0.983053743839264,1.0,0.4944573938846588,0.6086956262588501,1.0,2.039111614227295,0.0,0.0,2.216217517852783,0.671336829662323,0.0,0.7954581379890442,0.0,0.0,4.0,8.0,8.0,3.0,1.0,0.1517264693975448,-5.096074104309082
VOWTUAYDLFXMMP-UHFFFAOYSA-N,VOWTUAYDLFXMMP,OC1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1,geom_drugs,True,batch1,-6.903728008270264,0.2314413636922836,2.133963823318481,3.327749252319336,2.806382894515991,1.0711398124694824,1.0,1.0,0.6086956262588501,2.0,1.8212110996246336,0.0,0.0,6.765872478485107,0.0,0.0,0.7532777190208435,0.0,0.0,1.0,22.0,2.0,2.0,0.0,0.4459791481494903,-6.903728008270264
VOWZRFDMRWYYRB-GZTJUZNOSA-N,VOWZRFDMRWYYRB,CN(C)c1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1,geom_drugs,True,batch1,-4.9521894454956055,0.2438539266586303,2.2953672409057617,3.614316940307617,2.078559398651123,1.0215626955032349,1.0,0.8195165395736694,0.5652173757553101,1.0,2.040675163269043,0.0,0.0,7.115230560302734,0.0744957029819488,0.0,0.2699202001094818,0.0,0.0,4.0,15.0,4.0,1.0,0.1570000052452087,0.1285499483346939,-4.9521894454956055
VOYXYUJYDYOQBG-UHFFFAOYSA-N,VOYXYUJYDYOQBG,C=CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(OCC)n1,geom_drugs,True,batch1,-4.889872074127197,0.2394649237394333,2.847025156021118,4.030362129211426,2.2298734188079834,0.9936344027519226,1.0,0.6938678622245789,0.6086956262588501,2.0,1.921486616134644,0.0,0.0068289977498352,5.97496509552002,0.3139709234237671,0.0468188412487506,0.4862279295921325,0.0,0.0,2.0,12.0,6.0,1.0,0.6122221946716309,0.1216325089335441,-4.889872074127197
VPALIYCANQSSAY-UHFFFAOYSA-N,VPALIYCANQSSAY,N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCC(C(N)=O)CC1,geom_drugs,True,batch1,-5.77684497833252,0.2544707655906677,4.0264997482299805,3.300469160079956,2.7208080291748047,1.0135626792907717,1.0,0.8235852122306824,0.52173912525177,0.0,2.2405569553375244,0.0,0.0,3.0279691219329834,0.6818968653678894,0.0,0.3228931725025177,0.0,0.0,4.0,16.0,4.0,3.0,0.4016666710376739,0.1603825837373733,-5.77684497833252
VPBFGUWKZZRKKM-UHFFFAOYSA-N,VPBFGUWKZZRKKM,CCN(CC)CC#CCC(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-5.037525177001953,0.2937516570091247,3.5090973377227783,4.215023994445801,1.8491002321243288,1.136229395866394,1.0,1.0,0.52173912525177,1.0,1.6928508281707764,0.0,0.1187021061778068,3.339059829711914,0.0,0.1192773506045341,0.2587946355342865,1.0,0.6265479326248169,14.0,24.0,2.0,2.0,0.0,0.1434169262647628,-5.037525177001953
VPPGTIUILABMHG-UHFFFAOYSA-N,VPPGTIUILABMHG,O=C(C1CCCO1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1,geom_drugs,True,batch1,-5.988527774810791,0.2405668646097183,3.496562957763672,3.74336314201355,1.8023691177368164,1.113777756690979,1.0,1.0,0.6086956262588501,1.0,2.0173797607421875,0.0,0.0,2.405428886413574,0.0,0.0,0.4751423001289367,0.0,0.0,4.0,25.0,4.0,3.0,0.0,0.2232095003128051,-5.988527774810791
VPXUECXGOGSHFO-UHFFFAOYSA-N,VPXUECXGOGSHFO,NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc32)cc1,geom_drugs,True,batch1,-3.86599373817444,0.2438250333070755,2.548413753509521,3.9106695652008057,2.634647846221924,1.021964192390442,1.0,0.7457547783851624,0.6086956262588501,1.0,2.003547430038452,0.0,0.0,3.842497825622559,0.4236026108264923,0.0,0.3556373417377472,0.0,0.0,5.0,14.0,5.0,1.0,0.4513888955116272,0.1994291245937347,-3.86599373817444
VPYUBIJVCMHBKG-UHFFFAOYSA-N,VPYUBIJVCMHBKG,COc1cccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1,geom_drugs,True,batch1,-3.8877980709075928,0.1124729439616203,5.558359146118164,4.355689525604248,0.19639752805233,1.0547384023666382,0.5218121409416199,0.3469339311122894,0.260869562625885,2.0,1.841110825538636,0.0,0.0,3.179877996444702,0.6009955406188965,0.0,0.7078763246536255,0.0,0.0,5.0,6.0,2.0,2.0,0.2137333303689956,0.1356811225414276,-3.8877980709075928
VPZBALNYMBHWST-UHFFFAOYSA-N,VPZBALNYMBHWST,CCOC(=O)C(=NC1CCS(=O)(=O)C1)NNc1ccccc1Cl,geom_drugs,True,batch1,-3.838083505630493,0.2057932168245315,5.031602382659912,5.606185436248779,1.5181045532226562,1.0728315114974976,0.7729556560516357,0.424764335155487,0.3913043439388275,1.0,2.068554162979126,0.0,0.047029323875904,3.426788330078125,0.4231848120689392,0.0476379431784153,0.6629586219787598,0.0,0.0,2.0,9.0,5.0,2.0,0.4388095140457153,0.1248660460114479,-3.838083505630493
VPZSLFFCHYIEJM-UHFFFAOYSA-N,VPZSLFFCHYIEJM,CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cccs2)NC(=S)N1,geom_drugs,True,batch1,-5.131104469299316,0.2516211867332458,3.688523530960083,4.456047058105469,1.615730881690979,1.0654910802841189,1.0,0.94516521692276,0.52173912525177,0.0,2.2094669342041016,0.0,0.0,4.140437602996826,0.3002785742282867,0.0,0.4551733434200287,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.1556089967489242,-5.131104469299316
VQAUGWXTLQRRLH-XYOKQWHBSA-N,VQAUGWXTLQRRLH,Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccncc1)S(=O)(=O)N2C,geom_drugs,True,batch1,-4.166726112365723,0.2063650786876678,4.756354808807373,5.804444313049316,2.619358539581299,1.0245734453201294,0.8508930802345276,0.6460495591163635,0.4347825944423675,1.0,1.9900065660476685,0.0,0.0,6.782874584197998,0.2318216562271118,0.0,0.3824751377105713,0.0,0.0,3.0,12.0,3.0,1.0,0.1614166647195816,0.2325701862573623,-4.166726112365723
VQHBALORONOWBA-UHFFFAOYSA-N,VQHBALORONOWBA,N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)CC1CCCCC1,geom_drugs,True,batch1,-4.966588497161865,0.2419716268777847,3.171582221984864,4.2326273918151855,1.8332585096359253,1.059928297996521,1.0,0.7457547783851624,0.6086956262588501,1.0,1.979022026062012,0.0,0.0003420957364141,7.269947528839111,0.0,0.0430172160267829,0.1466065496206283,0.0,0.0,3.0,14.0,6.0,1.0,0.6831428408622742,0.7508835196495056,-4.966588497161865
VQKSCYBKUIDZEI-STQMWFEESA-N,VQKSCYBKUIDZEI,CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N,geom_drugs,True,batch1,-6.242485523223877,0.2919793426990509,2.4262237548828125,3.555964231491089,3.2310574054718018,1.1035985946655271,1.0,1.0,0.695652186870575,1.0,1.9123942852020264,0.0,0.1139239743351936,3.6349337100982666,0.4496994018554687,0.1194410771131515,1.0,0.0,0.0,6.0,26.0,4.0,2.0,0.1826666593551635,0.1781693547964096,-6.242485523223877
VQVHAOKELGEGIS-UHFFFAOYSA-N,VQVHAOKELGEGIS,O=C(CSCc1ccccc1)NNc1c(F)c(F)cc(F)c1F,geom_drugs,True,batch1,-5.796868324279785,0.2488468736410141,1.9624606370925903,3.113532781600952,2.842987060546875,0.9745950102806092,1.0,1.0,0.695652186870575,1.0,1.89266574382782,0.0,0.0,3.395890951156616,0.0,0.0,0.6845862865447998,0.0,0.0,2.0,19.0,3.0,0.0,0.0,0.2718910872936249,-5.796868324279785
VQYGYMGZYBFTEE-UHFFFAOYSA-N,VQYGYMGZYBFTEE,CCCCN(CC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3,geom_drugs,True,batch1,-4.998443126678467,0.2774067521095276,3.882025003433228,3.124943256378174,1.0537029504776,1.0943368673324585,1.0,0.9192217588424684,0.52173912525177,1.0,1.7749823331832886,0.0,0.0811788886785507,3.193305730819702,0.5383801460266113,0.0811797976493835,0.1520200669765472,0.0,0.0,5.0,16.0,2.0,3.0,0.0,0.1271716058254242,-4.998443126678467
VRBRKGZQLMGDOZ-UHFFFAOYSA-N,VRBRKGZQLMGDOZ,CC(=O)N(CCCc1ccc(C(C)(C)C)cc1)CCCN(C)C,geom_drugs,True,batch1,-5.360148906707764,0.2356348037719726,0.9414274096488952,1.421450138092041,2.9491004943847656,1.240716814994812,1.0,1.0,0.695652186870575,2.0,1.853127241134644,0.0,0.0124732526019215,5.797247409820557,0.0,0.1347144544124603,1.0,0.0,0.0,7.0,30.0,2.0,1.0,0.0,0.1872555315494537,-5.360148906707764
VRKNWKRESIFWQU-UHFFFAOYSA-N,VRKNWKRESIFWQU,CC(C)CC(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,geom_drugs,True,batch1,-5.609969615936279,0.2404268980026245,0.4371076822280884,1.7088176012039185,3.4247419834136963,1.1260502338409424,1.0,1.0,0.695652186870575,1.0,2.0195517539978027,0.0,0.0,4.363046169281006,0.3689109683036804,0.0,0.1580143421888351,0.0,0.0,13.0,22.0,4.0,2.0,0.1080000028014183,0.158281147480011,-5.609969615936279
VRMIYCFHQWEJDG-UHFFFAOYSA-O,VRMIYCFHQWEJDG,CCOCCCNC(=O)CN1CC[NH+](c2ccc(F)cc2)CC1,geom_drugs,True,batch1,-5.929202556610107,0.28134286403656,3.161865234375,2.3497331142425537,0.9760393500328064,1.1200573444366455,1.0,1.0,0.6086956262588501,1.0,1.8758742809295648,0.0,0.0907825902104377,2.867690324783325,0.7112509608268738,0.0933237820863723,1.0,1.0,0.5067797303199768,10.0,24.0,2.0,3.0,0.0,0.1613231897354126,-5.929202556610107
VRNODAXMPFTZAW-UHFFFAOYSA-O,VRNODAXMPFTZAW,CN(C)S(=O)(=O)c1cccc(NC(=O)C[NH2+]C2CCCCC2)c1,geom_drugs,True,batch1,-6.182036399841309,0.2323017865419387,4.334754467010498,4.762820243835449,0.9209638833999634,1.1357132196426392,1.0,0.8495286703109741,0.5652173757553101,2.0,1.8381545543670648,0.0,0.0043598427437245,6.7519378662109375,0.3267873525619507,0.1021560505032539,0.9377059936523438,0.0,0.0,7.0,18.0,4.0,2.0,0.2565555572509765,0.1482056081295013,-6.182036399841309
VRPPJNKZUOOPKT-UHFFFAOYSA-N,VRPPJNKZUOOPKT,O=C(CN1CCc2ccccc21)NCc1ccc2c(c1)OCO2,geom_drugs,True,batch1,-6.162293434143066,0.2454477101564407,3.5295979976654053,3.80338191986084,1.5462650060653689,1.002666711807251,1.0,0.9970521926879884,0.5652173757553101,1.0,1.795278549194336,0.0,0.0,4.688971519470215,0.0,0.0,0.2005742192268371,0.0,0.0,3.0,19.0,3.0,0.0,0.0,0.1485631465911865,-6.162293434143066
VRQVVMDWGGWHTJ-CQSZACIVSA-N,VRQVVMDWGGWHTJ,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,geom_drugs,True,batch1,-4.354522228240967,0.2419813126325607,4.400644779205322,4.59467887878418,0.9751989841461182,1.1226953268051147,1.0,0.8454599976539612,0.52173912525177,1.0,2.085258722305298,0.0,0.00337710021995,6.396175384521484,0.146998181939125,0.0868383646011352,0.6508516669273376,0.0,0.0,4.0,15.0,2.0,2.0,0.0,0.2193041145801544,-4.354522228240967
VRQYVIRCOYTWOQ-UHFFFAOYSA-N,VRQYVIRCOYTWOQ,O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cccnc1,geom_drugs,True,batch1,-4.910955905914307,0.2415690720081329,3.2457826137542725,2.260489702224731,0.7762494683265686,1.067068099975586,1.0,1.0,0.6086956262588501,1.0,1.9588754177093504,0.0,0.0,4.742487907409668,0.7278329730033875,0.0,0.7713841795921326,1.0,0.5095011591911316,9.0,21.0,2.0,1.0,0.0216666664928197,0.1514417678117752,-4.910955905914307
VRTYBUKZFXGVPR-UHFFFAOYSA-N,VRTYBUKZFXGVPR,CCCCn1c(O)c(C=NCCN2CCCCC2)c(=O)[nH]c1=O,geom_drugs,True,batch1,-6.731336116790772,0.2729150354862213,3.321748971939087,3.262669324874878,1.2989835739135742,1.1047742366790771,1.0,0.9232904314994812,0.6086956262588501,1.0,2.0719456672668457,0.0,0.0716000944375991,3.90202569961548,0.5379241108894348,0.0809884443879127,1.0,0.0,0.0,13.0,19.0,5.0,1.0,0.3653571307659149,0.1727874875068664,-6.731336116790772
VRXQPMQGSLAAMW-UHFFFAOYSA-N,VRXQPMQGSLAAMW,Cc1ccccc1N1C(=O)CC(N2CCC(C(N)=O)CC2)C1=O,geom_drugs,True,batch1,-8.222484588623047,0.3083704710006714,2.090959072113037,2.0453314781188965,2.2385175228118896,1.0419498682022097,1.0,1.0,0.739130437374115,0.0,2.2000725269317627,0.0,0.123920701444149,3.3035356998443604,0.3597317636013031,0.1242532432079315,0.366789847612381,0.0,0.0,8.0,24.0,4.0,2.0,0.2634444534778595,0.1701681613922119,-8.222484588623047
VSFPNYLLNLGKIB-FYWRMAATSA-N,VSFPNYLLNLGKIB,C/C(N)=C(/C#N)C(=O)CSc1cc(C)c2cc(C)cc(C)c2n1,geom_drugs,True,batch1,-4.845835208892822,0.2510926723480224,3.067915916442871,3.5976004600524902,1.5170975923538208,1.0841864347457886,1.0,0.8932783007621765,0.6521739363670349,0.0,2.24512243270874,0.0,0.0,2.056781530380249,0.0511549077928066,0.0,0.6444016695022583,0.0,0.0,7.0,15.0,4.0,1.0,0.3294999897480011,0.1443796008825302,-4.845835208892822
VSLKFMVROPFSLL-UHFFFAOYSA-N,VSLKFMVROPFSLL,CC(C)CNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1,geom_drugs,True,batch1,-5.092320442199707,0.2297229915857315,4.35478401184082,4.885066986083984,1.7021610736846924,1.0413190126419067,0.9465764760971068,0.7716982960700989,0.4347825944423675,1.0,1.7365421056747437,0.0,0.0009782694978639,6.844111919403076,0.0329276323318481,0.0541124939918518,0.1220009922981262,0.0,0.0,4.0,15.0,2.0,1.0,0.2458333373069763,0.1687503904104232,-5.092320442199707
VSOAUHZDUJKYCM-UHFFFAOYSA-N,VSOAUHZDUJKYCM,NNC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1,geom_drugs,True,batch1,-5.236137866973877,0.1867215037345886,4.7927961349487305,5.341037273406982,1.2558810710906982,1.0229390859603882,0.8105233907699585,0.7490277290344238,0.3913043439388275,2.0,1.9897161722183228,0.0,0.0007444530492648,6.868324279785156,0.0,0.0430426783859729,0.3375056087970733,0.0,0.0,1.0,13.0,1.0,0.0,0.0762777775526046,0.2470626085996627,-5.236137866973877
VSODIIZFGZLSEC-UHFFFAOYSA-O,VSODIIZFGZLSEC,COc1ccc(OCC(O)C[NH+]2CCc3ccccc3C2)cc1,geom_drugs,True,batch1,-6.012456893920898,0.2455504685640335,3.070222854614258,4.189089775085449,3.072571516036988,1.086967706680298,1.0,0.8973469734191895,0.52173912525177,1.0,1.796811819076538,0.0,0.0100476816296577,5.968910217285156,0.2214384078979492,0.136620283126831,1.0,0.0,0.0,3.0,18.0,3.0,3.0,0.0,0.2536704540252685,-6.012456893920898
VSPILHCSSFVETN-YRNVUSSQSA-N,VSPILHCSSFVETN,COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=S)NC1=O,geom_drugs,True,batch1,-6.479808330535889,0.2421848028898239,1.687562346458435,1.0198720693588257,2.33337140083313,1.0508387088775637,1.0,0.9670400023460388,0.739130437374115,1.0,1.997958779335022,0.0,0.0,2.5350849628448486,0.0978102311491966,0.0,0.6064895391464233,0.0,0.0,6.0,17.0,5.0,4.0,0.0393055565655231,0.1866756230592727,-6.479808330535889
VTDUMFHAAHMNGU-UHFFFAOYSA-N,VTDUMFHAAHMNGU,Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCCCC1C,geom_drugs,True,batch1,-5.511115074157715,0.2650859653949737,3.9039268493652335,4.267613887786865,1.3437612056732178,1.159942626953125,1.0,1.0,0.52173912525177,1.0,1.9097840785980225,0.0,0.0553278923034668,2.697573661804199,0.0,0.117864117026329,0.3630410730838775,0.0,0.0,10.0,27.0,3.0,2.0,0.0,0.2019833922386169,-5.511115074157715
VTGQYRGGPKSBDB-UHFFFAOYSA-N,VTGQYRGGPKSBDB,COc1ccc(C(=O)NC(Nc2ccccc2)C(Cl)(Cl)Cl)cc1,geom_drugs,True,batch1,-4.812932968139648,0.2182515859603881,4.372183322906494,5.357760906219482,2.9301204681396484,1.0937920808792114,0.9094591736793518,0.7716982960700989,0.4347825944423675,1.0,1.9513760805130005,0.0,0.0,5.062905788421631,0.1856090128421783,0.0,0.5952534079551697,0.0,0.0,4.0,15.0,2.0,1.0,0.0,0.1300504356622696,-4.812932968139648
VTXLBIIKVPCGBY-UHFFFAOYSA-N,VTXLBIIKVPCGBY,COc1cccc(NC(=O)N2CCC(N3CCCCC3)CC2)c1,geom_drugs,True,batch1,-6.095618724822998,0.2667069435119629,0.6344867944717407,1.547502875328064,2.94164776802063,1.1119426488876345,1.0,1.0,0.695652186870575,1.0,1.9982192516326904,0.0,0.0580352358520031,2.187498092651367,0.3748038113117218,0.0749889239668846,0.8073763847351074,0.0,0.0,8.0,24.0,4.0,3.0,0.0,0.2843487560749054,-6.095618724822998
VTXXVKIYLWZZEZ-UHFFFAOYSA-O,VTXXVKIYLWZZEZ,COc1ccccc1C[NH2+]Cc1cc(OC)c(OC)c(OC)c1,geom_drugs,True,batch1,-5.481251239776611,0.2428438663482666,3.805326223373413,4.54825496673584,2.0134406089782715,1.0926164388656616,1.0,1.0,0.5652173757553101,2.0,1.7908539772033691,0.0,0.0265198238193988,5.203286170959473,0.0,0.1446516513824463,0.2938985228538513,0.0,0.0,6.0,21.0,2.0,3.0,0.0,0.1693654358386993,-5.481251239776611
VTZZSRNUUNDXDS-UHFFFAOYSA-N,VTZZSRNUUNDXDS,COc1ccc(NC2CCCN(C(=O)c3csc(C)n3)C2)cc1,geom_drugs,True,batch1,-5.683282852172852,0.2512382864952087,2.43188214302063,3.673870325088501,2.7731502056121826,1.0783369541168213,1.0,0.949233889579773,0.6086956262588501,0.0,2.3812036514282227,0.0,0.0,1.179391384124756,0.7427376508712769,0.0,1.0,0.0,0.0,2.0,20.0,4.0,2.0,0.0,0.2192089855670929,-5.683282852172852
VUIAPOKLTRGWGO-UHFFFAOYSA-N,VUIAPOKLTRGWGO,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1,geom_drugs,True,batch1,-5.0587310791015625,0.228114977478981,4.502630233764648,5.519140243530273,2.139653205871582,1.133419394493103,0.9110243320465088,0.8495286703109741,0.3913043439388275,0.0,2.1497244834899902,0.0,0.0,5.766298770904541,0.2861489653587341,0.0,0.8523629903793335,0.0,0.0,13.0,18.0,1.0,2.0,0.0,0.2155780345201492,-5.0587310791015625
VULOANPTUWNZGM-UHFFFAOYSA-N,VULOANPTUWNZGM,CCCCOc1ccc(C(O)(CC)CCN2CCOCC2)cc1,geom_drugs,True,batch1,-5.752253532409668,0.2933336794376373,1.0517425537109375,1.7162110805511477,3.248802423477173,1.184114694595337,1.0,1.0,0.6086956262588501,1.0,1.8504714965820312,0.0,0.1182928532361984,2.627023458480835,0.9139957427978516,0.1284113675355911,1.0,2.0,1.493452787399292,16.0,27.0,2.0,3.0,0.0,0.1631256490945816,-5.752253532409668
VUMBQUGGROMPEA-ZHACJKMWSA-N,VUMBQUGGROMPEA,COc1cccc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)c1,geom_drugs,True,batch1,-5.820113658905029,0.2429391741752624,1.0579122304916382,2.373987913131714,3.380449056625366,1.0357849597930908,1.0,0.9929835200309752,0.6086956262588501,1.0,1.970838069915772,0.0,0.0,5.070349216461182,0.4878595769405365,0.0,0.4172997176647186,0.0,0.0,1.0,18.0,3.0,2.0,0.0742999985814094,0.19472636282444,-5.820113658905029
VUPLCVCTWMWBMJ-UHFFFAOYSA-N,VUPLCVCTWMWBMJ,COc1ccc(CCNc2nc(C)cc(C)c2C#N)cc1OC,geom_drugs,True,batch1,-5.130118370056152,0.2513448894023895,3.0174999237060547,3.286860227584839,1.5745127201080322,1.0744372606277466,1.0,1.0,0.6086956262588501,0.0,2.179448127746582,0.0,0.0,3.431345701217652,0.6993190050125122,0.0,1.0,0.0,0.0,10.0,24.0,3.0,3.0,0.0716999992728233,0.208716869354248,-5.130118370056152
VUVQPXNJHHSJQG-UHFFFAOYSA-N,VUVQPXNJHHSJQG,C=CCOc1c(CNc2cccc(C(=O)O)c2)cccc1OC,geom_drugs,True,batch1,-3.529618978500366,0.1690115630626678,5.433664321899414,5.195167541503906,0.6854397058486938,1.0437276363372805,0.7059800624847412,0.59416264295578,0.3913043439388275,1.0,1.9720263481140137,0.0,0.0,7.45214319229126,0.3156225085258484,0.0,1.0,0.0,0.0,1.0,10.0,2.0,3.0,0.0519333332777023,0.1756943017244339,-3.529618978500366
VUZISXBSMGIECV-UHFFFAOYSA-N,VUZISXBSMGIECV,Cc1ccc(CN2CCNC(=O)C2CC(=O)NCC(F)(F)F)o1,geom_drugs,True,batch1,-5.316253662109375,0.2478022575378418,4.173076629638672,4.615141868591309,1.794113039970398,1.008802890777588,1.0,0.9751774072647096,0.47826087474823,1.0,1.7817236185073853,0.0,0.0065004271455109,6.052037239074707,0.4410918951034546,0.0496697835624218,1.0,0.0,0.0,5.0,21.0,2.0,3.0,0.0810000002384185,0.1089624688029289,-5.316253662109375
VVFGAIPJNPYEAK-UHFFFAOYSA-N,VVFGAIPJNPYEAK,CN1CCN(S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1,geom_drugs,True,batch1,-5.536308288574219,0.265256404876709,2.207092761993408,1.173854112625122,2.0717849731445312,1.0869964361190796,1.0,1.0,0.739130437374115,0.0,2.2510013580322266,0.0,0.0316178351640701,4.96671199798584,0.1992638856172561,0.137990728020668,0.4254853427410126,0.0,0.0,7.0,23.0,4.0,1.0,0.0,0.1457360684871673,-5.536308288574219
VVFZZIYLWWLKRS-UHFFFAOYSA-N,VVFZZIYLWWLKRS,COc1ccccc1C(C)NCC(=O)Nc1c(F)cccc1F,geom_drugs,True,batch1,-6.355747699737549,0.2440399378538131,2.7720813751220703,4.090769290924072,2.812363386154175,1.0190393924713137,1.0,0.8211530447006226,0.5652173757553101,1.0,1.843390703201294,0.0,0.0,3.6158502101898193,0.0,0.0,0.2544994354248047,0.0,0.0,5.0,14.0,3.0,2.0,0.0,0.107720248401165,-6.355747699737549
VVISRYPDKTXOMY-UHFFFAOYSA-O,VVISRYPDKTXOMY,CCOc1ccc(-c2csc(N[NH2+]C3=NCCCCC3)n2)cc1,geom_drugs,True,batch1,-5.476170063018799,0.2551120817661285,2.733861923217773,3.758667469024658,2.7259342670440674,1.1030250787734983,1.0,0.9929835200309752,0.6521739363670349,1.0,1.929070949554444,0.0,0.0319762416183948,5.737536907196045,0.4294267892837524,0.1599348187446594,0.2599394023418426,0.0,0.0,4.0,17.0,3.0,1.0,0.031199999153614,0.4412753582000732,-5.476170063018799
VVKIDWADHGRADR-PYMCNQPYSA-O,VVKIDWADHGRADR,CC(O)Cc1cn([C@@H](CCCC[NH3+])C(=O)N2CCNCC2)nn1,geom_drugs,True,batch1,-5.97178840637207,0.2640867233276367,2.575453042984009,4.066777229309082,2.3670642375946045,1.139498233795166,1.0,1.0,0.739130437374115,2.0,1.8999440670013428,0.0,0.0750583037734031,3.2620084285736084,0.080205850303173,0.1502609848976135,1.0,0.0,0.0,8.0,25.0,6.0,3.0,0.6365000009536743,0.1837539374828338,-5.97178840637207
VVKIKHNMBRFIRA-BJMVGYQFSA-N,VVKIKHNMBRFIRA,CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1=O,geom_drugs,True,batch1,-5.122514247894287,0.2318715751171112,3.71529483795166,4.898070335388184,2.8685433864593506,1.0828100442886353,0.9629845023155212,0.9070757627487184,0.47826087474823,1.0,2.020084857940674,0.0,0.0,6.445465564727783,0.0413897670805454,0.0,0.480129063129425,0.0,0.0,1.0,16.0,1.0,0.0,0.0,0.2691506445407867,-5.122514247894287
VVRCOESFERSGHT-UHFFFAOYSA-N,VVRCOESFERSGHT,COC(=O)c1ccc(NCC(=O)Nc2cc(C)cc(C)c2)cc1,geom_drugs,True,batch1,-5.187795639038086,0.2609326839447021,2.512540578842163,2.7668464183807373,1.698063611984253,1.0529892444610596,1.0,0.8195165395736694,0.6086956262588501,1.0,1.983045220375061,0.0,0.041867222636938,2.463901996612549,0.7049956321716309,0.0479406267404556,0.6313098073005676,0.0,0.0,5.0,15.0,5.0,3.0,0.1238333359360694,0.1677039414644241,-5.187795639038086
VVUMJBSALUOGNP-UHFFFAOYSA-O,VVUMJBSALUOGNP,CC(C)C[NH+](CC(C)C)CC(O)COc1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch1,-5.632751941680908,0.243910863995552,2.056485176086426,3.256467342376709,2.9418435096740723,1.16487455368042,1.0,0.8973469734191895,0.5652173757553101,1.0,1.80852472782135,0.0,0.0083206743001937,5.813821792602539,0.0,0.0918270125985145,1.0,0.0,0.0,2.0,18.0,4.0,2.0,0.1893333345651626,0.126190036535263,-5.632751941680908
VVUWOJCEYXZYTL-UHFFFAOYSA-N,VVUWOJCEYXZYTL,CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(O)c1cccnc1,geom_drugs,True,batch1,-5.311097621917725,0.2282775640487671,4.192087650299072,3.348046064376831,1.111379861831665,1.1174193620681765,0.9110243320465088,0.8495286703109741,0.3913043439388275,0.0,2.145974636077881,0.0,0.0,4.338255405426025,0.5352081656455994,0.0,0.2312908917665481,0.0,0.0,10.0,18.0,1.0,3.0,0.0088666668161749,0.1752427816390991,-5.311097621917725
VVWNCEHKUGULRR-UHFFFAOYSA-N,VVWNCEHKUGULRR,CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1,geom_drugs,True,batch1,-2.301625490188598,0.2517454922199249,3.3490636348724365,3.332340717315674,0.912878155708313,1.061906814575195,1.0,0.7716982960700989,0.5652173757553101,0.0,2.257946729660034,0.0,0.0,6.281946659088135,0.5218278169631958,0.0,0.8015090823173523,0.0,0.0,8.0,15.0,4.0,3.0,0.4225714206695556,0.3056777417659759,-2.301625490188598
VVZBFOKBSDGVGZ-UHFFFAOYSA-N,VVZBFOKBSDGVGZ,CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,geom_drugs,True,batch1,-4.020933628082275,0.2400021702051162,4.012974262237549,4.250895023345947,2.4426984786987305,1.317304611206055,1.0,1.0,0.52173912525177,1.0,2.025085926055908,0.0,0.0,2.7366364002227783,0.6574482917785645,0.0,1.0,0.0,0.0,10.0,27.0,1.0,1.0,0.0,0.1444872468709945,-4.020933628082275
VVZHXXVXEFAKDI-UHFFFAOYSA-N,VVZHXXVXEFAKDI,COc1cc(NC(C)C(=O)N2CC(C)OC(C)C2)cc(OC)c1,geom_drugs,True,batch1,-4.914891719818115,0.2505605816841125,1.0714298486709597,2.6331145763397217,2.7705540657043457,1.114265203475952,1.0,1.0,0.695652186870575,0.0,2.2275872230529785,0.0,0.0,1.942222595214844,0.1950315535068512,0.0,0.7958827018737793,0.0,0.0,7.0,26.0,4.0,3.0,0.0003333333297632,0.2172071635723114,-4.914891719818115
VWBYNUFXYIBZNI-UHFFFAOYSA-N,VWBYNUFXYIBZNI,COC(=O)CN1C(C)=Nc2ccc(C)cc2C1c1ccccc1,geom_drugs,True,batch1,-4.40565824508667,0.2388089001178741,4.750143051147461,5.168922424316406,1.526610016822815,1.0503512620925903,0.9206330180168152,0.7716982960700989,0.4347825944423675,1.0,2.042155265808105,0.0,0.0365431122481823,5.085231781005859,0.4998393952846527,0.0888560116291046,0.4180946946144104,0.0,0.0,5.0,15.0,2.0,0.0,0.0,0.1377063691616058,-4.40565824508667
VWCPMNASPOCMNY-UHFFFAOYSA-N,VWCPMNASPOCMNY,N#CC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1,geom_drugs,True,batch1,-5.590744495391846,0.2741310000419616,4.650363445281982,5.237916946411133,3.154891967773437,1.0921003818511963,1.0,1.0,0.47826087474823,1.0,1.8792071342468264,0.0,0.0738016217947006,4.692560195922852,0.3982071876525879,0.1288069635629654,0.9531590342521667,0.0,0.0,3.0,23.0,1.0,1.0,0.0,0.1023093163967132,-5.590744495391846
VWDDRBCKHFAFIV-AAEUAGOBSA-O,VWDDRBCKHFAFIV,NCCCC[C@@H](C(=O)N1CCNCC1)n1cc([C@@H]([NH3+])CO)nn1,geom_drugs,True,batch1,-6.824747562408447,0.2770135700702667,2.7091338634490967,3.6562728881835938,1.847941517829895,1.127541184425354,1.0,1.0,0.695652186870575,4.0,1.896327257156372,0.0,0.148002952337265,3.559471845626831,0.482134461402893,0.1528622657060623,1.0,0.0,0.0,13.0,27.0,5.0,5.0,0.7124074101448059,0.1963995844125747,-6.824747562408447
VWDGCSKEZAUIFY-UHFFFAOYSA-N,VWDGCSKEZAUIFY,CN1CCN(c2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1,geom_drugs,True,batch1,-4.201014041900635,0.2846542000770569,4.2297234535217285,5.036413192749023,1.950440764427185,0.9947527050971984,1.0,0.8017104268074036,0.47826087474823,0.0,2.249300241470337,0.0,0.0630807280540466,3.2890429496765137,0.5250815749168396,0.0632058903574943,0.8822495341300964,0.0,0.0,5.0,18.0,4.0,2.0,0.0,0.1281271129846573,-4.201014041900635
VWGZXQDGBZOXDG-UHFFFAOYSA-N,VWGZXQDGBZOXDG,CC(=O)Nc1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1,geom_drugs,True,batch1,-6.553668975830078,0.2523030340671539,0.3316584527492523,1.7783812284469604,3.4214046001434326,1.0482007265090942,1.0,1.0,0.739130437374115,0.0,2.151425361633301,0.0,0.0,2.7363975048065186,0.7685058116912842,0.0,0.7239685654640198,0.0,0.0,2.0,23.0,5.0,1.0,0.135000005364418,0.0830679461359977,-6.553668975830078
VWOMTTIMBHBPBI-UHFFFAOYSA-O,VWOMTTIMBHBPBI,Cc1c(C(=O)NC2CCCCC2)sc2nc3ccc([NH3+])cc3n12,geom_drugs,True,batch1,-5.820430755615234,0.251880407333374,0.536866307258606,1.3616183996200562,2.898821353912353,1.058265209197998,1.0,1.0,0.8260869383811951,0.0,2.102599620819092,0.0,0.0,2.0330185890197754,0.5690444707870483,0.0,0.5997441411018372,1.0,0.3745667338371277,11.0,19.0,4.0,2.0,0.1871999949216842,0.1512596160173416,-5.820430755615234
VWRFVKYVVDZESE-UHFFFAOYSA-N,VWRFVKYVVDZESE,COc1cccc(N/C(N)=N/c2nc(C(F)(F)F)cc(=O)[nH]2)c1,geom_drugs,True,batch1,-4.23538875579834,0.2688874304294586,4.5482587814331055,4.3506340980529785,0.6309759616851807,0.92587810754776,1.0,0.7716982960700989,0.52173912525177,0.0,2.2704620361328125,0.0,4.308571078581736e-06,8.825055122375488,0.3476455509662628,0.0117418859153985,0.2535088956356048,0.0,0.0,4.0,15.0,4.0,5.0,0.432285726070404,0.0957652255892753,-4.23538875579834
VWWQAARRMRUNRZ-UHFFFAOYSA-N,VWWQAARRMRUNRZ,OCC1(Cc2ccccc2F)CCCN(CC2CCCCC2)C1,geom_drugs,True,batch1,-6.402746677398682,0.2544920742511749,3.4851202964782715,4.800004959106445,2.702888011932373,1.1568171977996826,1.0,1.0,0.6086956262588501,0.0,2.2497599124908447,0.0,0.0095299556851387,6.089757442474365,0.0,0.0768699049949646,0.5617096424102783,1.0,0.2551222741603851,8.0,25.0,1.0,1.0,0.0,0.1775983870029449,-6.402746677398682
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WCTOGYXRWCKVBD-UHFFFAOYSA-N,WCTOGYXRWCKVBD,CC(=O)NNc1[nH]c2c(c(=O)c1[N+](=O)[O-])c(=O)n(C)c(=O)n2C,geom_drugs,True,batch1,-6.086483001708984,0.259491890668869,3.7446892261505127,4.41547441482544,1.4453356266021729,0.9188530445098876,1.0,0.8195165395736694,0.6521739363670349,2.0,1.7548892498016355,0.0,0.0191258136183023,4.12463903427124,0.0,0.0473669879138469,0.2736791968345642,0.0,0.0,6.0,15.0,6.0,2.0,0.8427500128746033,0.5098069906234741,-6.086483001708984
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WCYSRLRZOWWOQI-UHFFFAOYSA-N,WCYSRLRZOWWOQI,COC(=O)c1cc(C#N)c(NCc2ccc(Cl)cc2Cl)nc1C,geom_drugs,True,batch1,-4.980478763580322,0.2624596059322357,3.700829267501831,4.66308069229126,2.986952543258667,1.0399713516235352,1.0,0.8454599976539612,0.5652173757553101,0.0,2.1850008964538574,0.0,0.0216675214469432,2.632642984390259,0.0,0.0469665229320526,0.5229251384735107,0.0,0.0,6.0,16.0,4.0,2.0,0.2001333385705948,0.1695663779973983,-4.980478763580322
WCZLZKLICVOKBC-UHFFFAOYSA-N,WCZLZKLICVOKBC,CCN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,geom_drugs,True,batch1,-6.223705291748047,0.265662133693695,0.4554862380027771,1.874714732170105,3.3690309524536133,1.036157727241516,1.0,1.0,0.8695651888847351,0.0,2.1924564838409424,0.0,0.0283202696591615,5.656416893005371,0.3975600302219391,0.1280055344104766,0.1097897216677665,0.0,0.0,6.0,24.0,6.0,3.0,0.0,0.1522643864154815,-6.223705291748047
WCZNYWOHTRMBAL-HWKANZROSA-N,WCZNYWOHTRMBAL,O=C(/C=C/c1ccc2c(c1)OCO2)NCCCN1CCOCC1,geom_drugs,True,batch1,-4.821898460388184,0.3078340888023376,1.7037103176116943,2.1404037475585938,3.262371301651001,1.059928297996521,1.0,1.0,0.5652173757553101,0.0,2.4130821228027344,0.0,0.1244808956980705,2.8813130855560303,0.6819301843643188,0.1276819705963134,1.0,0.0,0.0,6.0,24.0,3.0,2.0,0.0002500000118743,0.1284641325473785,-4.821898460388184
WDCUZOIOBDUMTA-UHFFFAOYSA-O,WDCUZOIOBDUMTA,CC(C)(C)OCC(O)C[NH+]1CCN(C(=O)c2ccccc2)CC1,geom_drugs,True,batch1,-6.875879764556885,0.2468742579221725,2.679872274398804,3.942960262298584,2.912306070327759,1.1536917686462402,1.0,1.0,0.6086956262588501,1.0,1.7384467124938965,0.0,0.0147874141111969,5.166168689727783,0.0,0.0777406468987464,0.1758816987276077,0.0,0.0,2.0,24.0,3.0,1.0,0.0,0.2329615205526352,-6.875879764556885
WDCXUDUWGZVAQD-UHFFFAOYSA-N,WDCXUDUWGZVAQD,COc1ccc(CCOC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1,geom_drugs,True,batch1,-5.290530204772949,0.2554551064968109,0.8136393427848816,1.966444492340088,3.3594987392425537,1.0002007484436035,1.0,1.0,0.6521739363670349,1.0,2.028870105743408,0.0,0.0216941088438034,2.6678478717803955,0.0,0.0465712994337081,0.6178045272827148,0.0,0.0,6.0,21.0,3.0,2.0,0.3192142844200134,0.236309602856636,-5.290530204772949
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WDOZYHBHNBHCQY-UHFFFAOYSA-N,WDOZYHBHNBHCQY,CCOc1ccc(NC(c2ccccc2)P(=O)(OC)OC)cc1,geom_drugs,True,batch1,-4.854557037353516,0.2508717477321625,3.3873891830444336,4.4342241287231445,2.0556769371032715,1.1035985946655271,1.0,1.0,0.5652173757553101,0.0,2.157031536102295,0.0,0.0003515279386192,7.047298908233643,0.0761074721813201,0.0284488797187805,0.8016771674156189,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.1681779474020004,-4.854557037353516
WDYBNUDBPKGZLO-ANSOJVFESA-N,WDYBNUDBPKGZLO,CC[C@@H]1[C@H]2CCCC(=O)N3CC[C@@H](C[C@@H]1Nc1ccccc1)[C@@H]23,geom_drugs,True,batch1,-5.640473365783691,0.2505022287368774,3.323967933654785,3.968261957168579,1.6384825706481934,1.1190537214279177,1.0,1.0,0.6521739363670349,0.0,2.106727838516236,0.0,0.0,7.430987358093262,0.1411488503217697,0.0,0.448530912399292,0.0,0.0,9.0,29.0,1.0,1.0,0.0,0.1733091920614242,-5.640473365783691
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WEMPYXAECKNKHI-UHFFFAOYSA-N,WEMPYXAECKNKHI,COc1ccc(N2CCN(c3ccc(N)cc3C#N)CC2)cc1,geom_drugs,True,batch1,-7.379629611968994,0.2524602115154266,0.7900592684745789,2.3525872230529785,2.8830127716064453,1.0448745489120483,1.0,1.0,0.8695651888847351,0.0,2.2513060569763184,0.0,0.0,5.373228549957275,0.5428645014762878,0.0,0.3727077543735504,0.0,0.0,5.0,30.0,3.0,3.0,0.0551999993622303,0.5820522904396057,-7.379629611968994
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WFJRPSKTQLEMNK-UHFFFAOYSA-N,WFJRPSKTQLEMNK,COc1ccc(CN2CCN(C3CCC3)CC2CCO)c(F)c1,geom_drugs,True,batch1,-7.170345783233643,0.244368240237236,2.0912444591522217,3.398850202560425,2.3380727767944336,1.1199426651000977,1.0,1.0,0.739130437374115,1.0,1.660220742225647,0.0,0.0086138416081666,5.926530361175537,0.1521420627832412,0.1104993596673011,0.4594047665596008,0.0,0.0,9.0,28.0,3.0,3.0,0.0,0.1840858906507492,-7.170345783233643
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WPSYTTKBGAZSCX-UHFFFAOYSA-N,WPSYTTKBGAZSCX,CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,geom_drugs,True,batch1,-4.304447174072266,0.2500025331974029,0.9822165966033936,1.1134556531906128,2.5214414596557617,1.3122293949127195,1.0,1.0,0.6521739363670349,0.0,2.208425283432007,0.0,0.0,1.669022560119629,0.956855058670044,0.0,1.0,0.0,0.0,11.0,38.0,1.0,1.0,0.0,0.1861949115991592,-4.304447174072266
WPTVACCWZRZTSJ-UHFFFAOYSA-N,WPTVACCWZRZTSJ,O=C(Nc1cccc(F)c1)OC(CN1CCCCC1)C(F)(F)F,geom_drugs,True,batch1,-5.431441783905029,0.2618786990642547,1.062628984451294,2.107594013214112,3.3876383304595947,1.002666711807251,1.0,1.0,0.739130437374115,0.0,2.245041847229004,0.0,0.0142910527065396,1.8496114015579224,0.0655822232365608,0.0450903475284576,1.0,0.0,0.0,10.0,21.0,4.0,2.0,0.0,0.1333667337894439,-5.431441783905029
WPYJHCPYGNYTGC-UHFFFAOYSA-O,WPYJHCPYGNYTGC,CC1CCCC(C)[NH+]1CC(O)COC1CCC(C(C)(C)C)CC1,geom_drugs,True,batch1,-6.169063091278076,0.2684170305728912,1.835348129272461,1.4102342128753662,2.764174461364746,1.2800860404968262,1.0,1.0,0.695652186870575,1.0,1.9544209241867063,0.0,0.0631336793303489,4.658466339111328,0.6974775195121765,0.1074510514736175,0.1724148094654083,0.0,0.0,14.0,36.0,3.0,3.0,0.0,0.1602515280246734,-6.169063091278076
WQACISGTMYRSJV-UHFFFAOYSA-N,WQACISGTMYRSJV,CCCNc1nc(Nc2ccc(C)cc2)nc(N2CCCC2)n1,geom_drugs,True,batch1,-5.023125171661377,0.2367303073406219,4.031274795532227,4.763604164123535,1.6799734830856323,1.0798853635787964,0.98212867975235,0.7716982960700989,0.47826087474823,1.0,2.0200791358947754,0.0,0.0,4.341916084289551,0.3138416409492492,0.0,0.7146576046943665,0.0,0.0,4.0,15.0,3.0,2.0,0.0497500002384185,0.1148775368928909,-5.023125171661377
WQCGUGTWPGEYCJ-UHFFFAOYSA-N,WQCGUGTWPGEYCJ,CCOC(=O)c1ccc(NP(C)(=O)Oc2ccc(F)cc2)cc1,geom_drugs,True,batch1,-5.000831127166748,0.2690564692020416,3.5124096870422363,4.650886058807373,2.231120586395264,1.0393118858337402,1.0,0.8973469734191895,0.52173912525177,0.0,2.295487642288208,0.0,0.0362491756677627,3.6433627605438232,0.4110726118087768,0.0380750522017478,1.0,0.0,0.0,6.0,18.0,3.0,2.0,0.0463000014424324,0.1801356822252273,-5.000831127166748
WQFBHKMAYYSDPL-UHFFFAOYSA-N,WQFBHKMAYYSDPL,O=C(Nc1ccc(F)cc1)Oc1ccccc1N1CCOCC1,geom_drugs,True,batch1,-4.310708045959473,0.2659230828285217,2.9271669387817383,3.697842121124268,1.7358852624893188,0.9976200461387634,1.0,0.8442438840866089,0.6086956262588501,0.0,2.4153528213500977,0.0,0.0221418552100658,3.5401415824890137,0.0,0.0455832779407501,0.7914537787437439,0.0,0.0,1.0,14.0,4.0,2.0,0.0,0.1214886382222175,-4.310708045959473
WQHGZBFOVDTXEX-UHFFFAOYSA-N,WQHGZBFOVDTXEX,CN(Cc1ccccc1)C1CCCN(C(=O)c2ccc(Cl)s2)C1,geom_drugs,True,batch1,-6.261960506439209,0.254757672548294,2.430659055709839,3.515963554382324,2.092254161834717,1.1183369159698486,1.0,1.0,0.695652186870575,0.0,2.1868371963500977,0.0,0.0094379726797342,5.941308975219727,0.1549603193998336,0.1235421374440193,0.4646191895008087,0.0,0.0,8.0,23.0,3.0,1.0,0.0,0.1563474833965301,-6.261960506439209
WQIZNQLISNFRNE-UHFFFAOYSA-N,WQIZNQLISNFRNE,CCCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1,geom_drugs,True,batch1,-4.473410129547119,0.2519689798355102,1.3949342966079712,0.9467909932136536,2.805650234222412,1.055999994277954,1.0,0.9670400023460388,0.739130437374115,0.0,2.1223256587982178,0.0,0.0,5.280985355377197,0.7655426859855652,0.0,0.5422378182411194,0.0,0.0,4.0,17.0,5.0,3.0,0.5559375286102295,0.2063788622617721,-4.473410129547119
WQJPXPCVHYJCHT-UHFFFAOYSA-N,WQJPXPCVHYJCHT,Cc1cccc(C(=O)O/N=C(\N)CS(=O)(=O)c2ccccc2)c1,geom_drugs,True,batch1,-5.007845878601074,0.271434336900711,2.6582231521606445,3.723641872406006,2.937486171722412,1.0309964418411257,1.0,0.9711086750030518,0.6086956262588501,0.0,2.2464253902435303,0.0,0.0404692515730857,2.5735201835632324,0.8125492334365845,0.0446414016187191,0.5971733331680298,0.0,0.0,6.0,19.0,4.0,1.0,0.4313333332538605,0.7647786736488342,-5.007845878601074
WQLOGZZEUSRGDC-OCCSQVGLSA-N,WQLOGZZEUSRGDC,COc1ccc(-c2[nH]ncc2CN2C[C@@H]3CCC[C@H]2C3)c(F)c1,geom_drugs,True,batch1,-5.874369144439697,0.2449709922075271,3.75698184967041,4.034809112548828,1.5434322357177734,1.0469677448272705,1.0,1.0,0.6521739363670349,1.0,1.8364887237548828,0.0,0.0058016963303089,6.310277462005615,0.2140897065401077,0.1302888393402099,0.435247927904129,0.0,0.0,4.0,19.0,3.0,2.0,0.0,0.1690889298915863,-5.874369144439697
WRAAIRADACALGD-UHFFFAOYSA-N,WRAAIRADACALGD,CN(C)CCNC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O,geom_drugs,True,batch1,-5.674576282501221,0.2946509122848511,1.954979658126831,2.947624921798706,3.2506229877471924,1.0719712972640991,1.0,0.9970521926879884,0.695652186870575,0.0,2.139811754226685,0.0,0.0960765406489372,4.429041385650635,0.3645406663417816,0.1401594579219818,0.5156362652778625,1.0,0.821098804473877,7.0,19.0,6.0,2.0,0.1204999983310699,0.2339369058609008,-5.674576282501221
WRBUDWDUKVSBNY-UHFFFAOYSA-N,WRBUDWDUKVSBNY,CC(=O)N1CCN(c2ccc(NCc3ccccc3)cc2)CC1,geom_drugs,True,batch1,-5.763043403625488,0.2886238992214203,0.5352674722671509,1.944574236869812,3.164390563964844,1.0797419548034668,1.0,1.0,0.695652186870575,1.0,1.90315330028534,0.0,0.1053824499249458,3.93697738647461,0.0,0.1207086816430091,0.1662020683288574,1.0,0.3749896287918091,11.0,25.0,3.0,2.0,0.0,0.0577443167567253,-5.763043403625488
WRCCNDDWQOFRRB-UHFFFAOYSA-N,WRCCNDDWQOFRRB,CCCN1CCC(NC(=O)Nc2ccccc2C(=O)OC)CC1,geom_drugs,True,batch1,-4.539902210235596,0.2698105573654175,2.074374198913574,3.055706024169922,2.06702208518982,1.0986666679382324,1.0,1.0,0.5652173757553101,1.0,2.098583221435547,0.0,0.0644759163260459,2.883450508117676,0.6079483032226562,0.0661114975810051,0.5002386569976807,0.0,0.0,11.0,22.0,4.0,4.0,0.1185555532574653,0.1767577230930328,-4.539902210235596
WRFVWNMHCJCSCM-BQYQJAHWSA-N,WRFVWNMHCJCSCM,O=C(/C=C/c1cccc(F)c1)N1CCN(c2ccccn2)CC1,geom_drugs,True,batch1,-5.713460922241211,0.2502229511737823,0.8087619543075562,2.016493558883667,3.181925296783448,1.0184086561203003,1.0,1.0,0.6086956262588501,1.0,1.8884211778640747,0.0,0.0136340344324707,5.753432750701904,0.0,0.1391734331846237,0.6825151443481445,0.0,0.0,5.0,23.0,3.0,1.0,0.0,0.2727732062339782,-5.713460922241211
WRIPQWKFOPCBDA-UHFFFAOYSA-N,WRIPQWKFOPCBDA,Nc1nc(C(=O)N2CCOCC2)nn1S(=O)(=O)c1ccccc1,geom_drugs,True,batch1,-5.946760177612305,0.2470822483301162,2.8011066913604736,4.144852161407471,2.818775177001953,0.9877275824546814,1.0,0.7238799929618835,0.695652186870575,1.0,1.8498152494430544,0.0,0.0,2.384272336959839,0.0,0.0,0.2333930283784866,0.0,0.0,5.0,15.0,8.0,3.0,0.8949629664421082,0.1348209530115127,-5.946760177612305
WRLLUBWPBUHIQT-UHFFFAOYSA-N,WRLLUBWPBUHIQT,CCCN1CCN(CCNC(=O)Nc2cc(C)ccc2C)CC1,geom_drugs,True,batch1,-4.894676208496094,0.2497719526290893,2.1566569805145264,3.6186718940734863,2.868314266204834,1.1663942337036133,1.0,1.0,0.6521739363670349,1.0,2.09241271018982,0.0,0.0213591866195201,4.741204738616943,0.0,0.0773590058088302,1.0,0.0,0.0,4.0,22.0,4.0,2.0,0.0,0.170135885477066,-4.894676208496094
WRNJIDDRYNCLGD-UHFFFAOYSA-N,WRNJIDDRYNCLGD,COc1cccc(Nc2c(F)c(OC)c(F)c(F)c2C(=O)O)c1,geom_drugs,True,batch1,-4.546125411987305,0.2672650516033172,4.119407653808594,4.743594646453857,1.5021004676818848,0.9320143461227416,1.0,0.8961308598518372,0.52173912525177,0.0,2.117451429367065,0.0,0.0,6.734470844268799,0.4117774069309234,0.0,0.3295557200908661,0.0,0.0,4.0,17.0,2.0,3.0,0.0519333332777023,0.1555929332971573,-4.546125411987305
WRQKKSXNXWTCCZ-UHFFFAOYSA-N,WRQKKSXNXWTCCZ,CCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(N3CCNCC3)cc21,geom_drugs,True,batch1,-7.892591953277588,0.2558396458625793,2.4880192279815674,3.801121950149536,2.366528272628784,1.0409175157546997,1.0,0.9970521926879884,0.6521739363670349,1.0,1.996323585510254,0.0,0.0292892232537269,0.9112975001335144,0.9009926915168762,0.1085010096430778,1.0,1.0,0.96246075630188,10.0,20.0,5.0,2.0,0.2639583349227905,0.1409281641244888,-7.892591953277588
WRQPNTFOWSEHKM-CIAFOILYSA-N,WRQPNTFOWSEHKM,C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(Cl)cc1Cl,geom_drugs,True,batch1,-5.444763660430908,0.2404826432466507,3.379524946212769,3.918235063552856,2.046711683273315,1.1207741498947144,1.0,0.9711086750030518,0.6086956262588501,1.0,2.0515129566192627,0.0,0.0,2.763845205307007,0.7456733584403992,0.0,1.0,0.0,0.0,9.0,19.0,3.0,1.0,0.0,0.2182989418506622,-5.444763660430908
WRRSTKHOYMZWPU-UHFFFAOYSA-N,WRRSTKHOYMZWPU,CN1C2CCC1CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C2,geom_drugs,True,batch1,-5.3428263664245605,0.2695949375629425,3.5205819606781006,3.577744722366333,1.284765124320984,1.0314265489578247,1.0,1.0,0.52173912525177,1.0,1.8403903245925903,0.0,0.0586627423763275,2.812217950820923,0.6993942856788635,0.0609100684523582,1.0,0.0,0.0,9.0,23.0,2.0,1.0,0.0,0.3139826953411102,-5.3428263664245605
WSDALVGVMYXOLO-UHFFFAOYSA-N,WSDALVGVMYXOLO,CC1CN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC(C)O1,geom_drugs,True,batch1,-5.908722400665283,0.2580575942993164,1.2850022315979004,2.925678253173828,2.498159885406494,1.127541184425354,1.0,1.0,0.782608687877655,0.0,2.3325490951538086,0.0,0.0169896781444549,5.4156012535095215,0.1729598343372345,0.1159286946058273,0.1640414148569107,0.0,0.0,5.0,27.0,4.0,2.0,0.0,0.2551358938217163,-5.908722400665283
WSJJCWFXGXHMIA-UHFFFAOYSA-O,WSJJCWFXGXHMIA,C=CCc1ccccc1OCC(O)CN1CC[NH+](CCO)CC1,geom_drugs,True,batch1,-4.636228084564209,0.2517669200897217,4.713299751281738,5.825339794158936,3.2906556129455566,1.1546380519866943,1.0,0.8795408606529236,0.4347825944423675,2.0,1.8496828079223635,0.0,0.0478934869170188,4.871304035186768,0.0,0.0962831974029541,0.3899333477020263,1.0,0.9772101044654846,7.0,21.0,3.0,1.0,0.0,0.1734469532966613,-4.636228084564209
WSOOMQTXBYIEGX-UHFFFAOYSA-N,WSOOMQTXBYIEGX,CC(C)CCNc1nc(N)c([N+](=O)[O-])c(NCC2CCCO2)n1,geom_drugs,True,batch1,-5.732974052429199,0.2427859902381897,2.173815488815308,3.059774875640869,3.3980538845062256,1.077419400215149,1.0,0.8714034557342529,0.739130437374115,2.0,1.7786221504211426,0.0,0.0256073996424675,3.458885908126831,0.0,0.0520801581442356,0.657174289226532,0.0,0.0,7.0,17.0,8.0,4.0,1.0,0.6683613657951355,-5.732974052429199
WSWLYUWPLKLXKN-UHFFFAOYSA-N,WSWLYUWPLKLXKN,O=C(CSC1=NCCN1)NC(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-5.093088626861572,0.2247455716133117,4.657968521118164,5.168456077575684,1.8243074417114256,1.0687311887741089,0.9328991174697876,0.8454599976539612,0.4347825944423675,1.0,2.0422160625457764,0.0,1.1229703886783682e-05,9.088346481323242,0.1667138785123825,0.1305961906909942,0.5623310208320618,0.0,0.0,2.0,16.0,1.0,1.0,0.0,0.1776807308197021,-5.093088626861572
WTGVPDIDMMMCKK-UHFFFAOYSA-N,WTGVPDIDMMMCKK,CC(CNC(=O)c1ccc(N)cc1)NC(=O)c1ccc(N)cc1,geom_drugs,True,batch1,-5.325028896331787,0.2422176599502563,4.205084323883057,5.021154403686523,3.0161380767822266,1.050093173980713,1.0,0.8195165395736694,0.52173912525177,1.0,1.8443387746810915,0.0,0.0,3.490760803222656,0.3940602540969848,0.0,0.7413508892059326,0.0,0.0,3.0,14.0,3.0,2.0,0.418666660785675,0.1679163575172424,-5.325028896331787
WTHHLIICLUJSGW-CYVLTUHYSA-N,WTHHLIICLUJSGW,CCC12CN3CCN(CC(C3)/C1=N/NC(=O)c1ccncc1)C2,geom_drugs,True,batch1,-6.130040645599365,0.2822265326976776,2.4179928302764893,3.020328521728516,1.7372126579284668,1.052587866783142,1.0,1.0,0.695652186870575,0.0,2.163231372833252,0.0,0.0669268891215324,3.1651320457458496,0.1599769443273544,0.133894458413124,0.2662902772426605,0.0,0.0,10.0,30.0,4.0,1.0,0.0092222224920988,0.2015812993049621,-6.130040645599365
WTLDMICVEQSLHC-UHFFFAOYSA-N,WTLDMICVEQSLHC,O=C1CC(c2ccco2)CC(O)=C1C=NCCN1CCNCC1,geom_drugs,True,batch1,-6.841032981872559,0.254986435174942,0.6164692044258118,2.2072689533233643,3.372596979141236,1.07360577583313,1.0,1.0,0.695652186870575,0.0,2.148455858230591,0.0,0.0080395573750138,6.195991516113281,0.2992251813411712,0.1516405045986175,1.0,0.0,0.0,4.0,21.0,4.0,3.0,0.2007777839899063,0.1838794946670532,-6.841032981872559
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YQXBMQKGEOHGFW-UHFFFAOYSA-N,YQXBMQKGEOHGFW,COc1ccccc1NC(=S)N(C(C)C)C(C)c1ccccn1,geom_drugs,True,batch1,-4.228884696960449,0.240435853600502,4.034693241119385,5.249917507171631,2.2161126136779785,1.1251612901687622,1.0,0.7716982960700989,0.47826087474823,1.0,2.072636842727661,0.0,0.0,5.06830644607544,0.1104330047965049,0.0,0.7285456657409668,0.0,0.0,10.0,15.0,2.0,1.0,0.0,0.2062676101922989,-4.228884696960449
YQXZCCOOLIHALL-UHFFFAOYSA-N,YQXZCCOOLIHALL,CCCc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1,geom_drugs,True,batch1,-6.015194416046143,0.2504083812236786,0.8307818174362183,2.529768228530884,2.937506437301636,1.127942681312561,1.0,1.0,0.695652186870575,0.0,2.282470703125,0.0,0.0,2.845064878463745,0.0,0.0,0.6284157633781433,0.0,0.0,10.0,24.0,2.0,2.0,0.0,0.1776547878980636,-6.015194416046143
YQYMVBJJSSKANT-UHFFFAOYSA-N,YQYMVBJJSSKANT,Cc1ccc(CNC(=S)Nc2ccc(OC(F)F)cc2C)cc1,geom_drugs,True,batch1,-5.4028096199035645,0.2519327104091644,3.407360553741455,4.45822811126709,2.164564847946167,1.0569175481796265,1.0,1.0,0.6086956262588501,0.0,2.3635573387146,0.0,1.1078129347197321e-07,9.499021530151367,0.2178604453802108,0.0045024147257208,0.3309424817562103,0.0,0.0,6.0,21.0,2.0,2.0,0.0,0.3953815102577209,-5.4028096199035645
YQYQTSWURHLJCT-SDXDJHTJSA-N,YQYQTSWURHLJCT,C/C(NCc1ccccc1)=C(\C#N)C(=O)NCc1ccccc1,geom_drugs,True,batch1,-4.692541599273682,0.2208443284034729,4.343253135681152,5.114490032196045,3.0970559120178223,1.0532186031341553,0.9150460958480836,0.7716982960700989,0.4347825944423675,1.0,1.9441355466842647,0.0,0.0,4.823933124542236,0.2172112762928009,0.0,0.3673096597194671,0.0,0.0,5.0,15.0,2.0,1.0,0.0410000011324882,0.1564681082963943,-4.692541599273682
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YSQNAGIVDNCZDW-UHFFFAOYSA-N,YSQNAGIVDNCZDW,CCOc1ccc(C(=O)NC(=S)NC2CCCC2)cc1[N+](=O)[O-],geom_drugs,True,batch1,-6.14501428604126,0.2485091239213943,4.05208158493042,3.663285970687866,0.7381523251533508,1.0598996877670288,1.0,0.8454599976539612,0.6086956262588501,1.0,1.900671124458313,0.0,0.0148675171658396,0.9851857423782348,0.8360093235969543,0.0506798960268497,1.0,0.0,0.0,5.0,16.0,5.0,2.0,0.3988095223903656,0.1334718912839889,-6.14501428604126
YSRSTHRZPBQBRC-UDWIEESQSA-N,YSRSTHRZPBQBRC,COc1ccc(C/C(C)=N/NC(=S)Nc2ccccc2F)cc1,geom_drugs,True,batch1,-5.391848564147949,0.2418553084135055,3.7924344539642334,4.753612518310547,3.174152374267578,1.058924674987793,1.0,1.0,0.52173912525177,1.0,1.9655609130859373,0.0,0.0,5.713911533355713,0.186744287610054,0.0,0.1030128896236419,0.0,0.0,1.0,22.0,2.0,1.0,0.0,0.2389844805002212,-5.391848564147949
YSRZLQVEHHOQPP-UHFFFAOYSA-N,YSRZLQVEHHOQPP,O=C(NNC(=S)Nc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1,geom_drugs,True,batch1,-5.091997146606445,0.2600552141666412,1.0854768753051758,1.890968918800354,3.2251198291778564,0.9668243527412416,1.0,0.8154478669166565,0.6521739363670349,0.0,2.15596342086792,0.0,0.0,5.358279228210449,0.5112006664276123,0.0,0.2375392019748687,0.0,0.0,6.0,13.0,4.0,1.0,0.345714271068573,0.297493427991867,-5.091997146606445
YSUBMOJLTLUBOB-UHFFFAOYSA-N,YSUBMOJLTLUBOB,COC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1,geom_drugs,True,batch1,-5.546291828155518,0.2641785144805908,1.4660097360610962,1.6327718496322632,2.452061176300049,0.9860644936561584,1.0,0.7935730814933777,0.782608687877655,1.0,2.0680692195892334,0.0,0.0375351347029209,4.04897403717041,0.3496304750442505,0.0449462160468101,0.7029067873954773,0.0,0.0,5.0,14.0,8.0,3.0,1.0,0.1802821606397628,-5.546291828155518
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YSYJNVPKNUAKIV-VCHYOVAHSA-N,YSYJNVPKNUAKIV,COc1ccc(NC(=S)N/N=C/c2ccc(F)cc2)cc1OC,geom_drugs,True,batch1,-4.395517826080322,0.2529686689376831,0.8089674711227417,2.21801495552063,3.2023138999938965,1.035268783569336,1.0,0.7935730814933777,0.5652173757553101,0.0,2.3043980598449707,0.0,0.0,1.4692245721817017,0.9448211789131165,0.0,1.0,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.344152957201004,-4.395517826080322
YTABYOLRZCJUAF-UHFFFAOYSA-N,YTABYOLRZCJUAF,O=C(c1cc([N+](=O)[O-])ccc1N1CCNCC1)N1CCOCC1,geom_drugs,True,batch1,-4.428953647613525,0.2052387744188308,4.866633415222168,5.583405017852783,1.8483316898345947,1.027440905570984,0.7756130695343018,0.6022999882698059,0.3478260934352875,1.0,1.782791018486023,0.0,0.0397469848394393,5.506542205810547,0.700288712978363,0.1502901911735534,1.0,0.0,0.0,3.0,14.0,3.0,4.0,0.1746875047683715,0.1492655128240585,-4.428953647613525
YTIPJRKLDLPAPA-HNNXBMFYSA-N,YTIPJRKLDLPAPA,CCN(CC)CCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)O,geom_drugs,True,batch1,-4.322309494018555,0.2396308332681656,1.4295196533203125,2.149810791015625,3.215684652328491,1.1444587707519531,1.0,0.94516521692276,0.6521739363670349,2.0,2.033750295639038,0.0,0.020789623260498,4.579591751098633,0.0,0.0669147595763206,0.0882697626948356,0.0,0.0,5.0,18.0,5.0,4.0,0.3009722232818603,0.2685744762420654,-4.322309494018555
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ZKLDYDCSNHFFOV-UHFFFAOYSA-N,ZKLDYDCSNHFFOV,COc1ccccc1NC(=S)N(Cc1cccs1)C1CCCC1,geom_drugs,True,batch1,-5.7554192543029785,0.2403908818960189,3.2844598293304443,4.363166332244873,1.892457604408264,1.129806399345398,1.0,1.0,0.6521739363670349,1.0,2.053396224975586,0.0,0.0,4.2275214195251465,0.3977541029453277,0.0,0.7462999224662781,0.0,0.0,9.0,25.0,2.0,2.0,0.0,0.1840634495019912,-5.7554192543029785
ZKNITGHNFNFMLL-UHFFFAOYSA-N,ZKNITGHNFNFMLL,Cc1c(NC(=S)NC(=O)Cc2ccccc2)cccc1C(=O)O,geom_drugs,True,batch1,-4.930977821350098,0.2432055026292801,4.061455726623535,5.015651226043701,3.1485729217529297,1.0312831401824951,1.0,0.8454599976539612,0.52173912525177,1.0,1.9388868808746336,0.0,0.0,2.99702787399292,0.0,0.0,0.4723945558071136,0.0,0.0,3.0,16.0,2.0,1.0,0.1228666678071022,0.1236144080758094,-4.930977821350098
ZKNLYCRPENVYGC-UHFFFAOYSA-N,ZKNLYCRPENVYGC,COc1cc2c(cc1OC)-c1cc(NC3CC3)nc(=O)n1CC2,geom_drugs,True,batch1,-5.425728797912598,0.2606402933597564,3.134114980697632,3.583223581314087,1.4191783666610718,1.016057372093201,1.0,1.0,0.695652186870575,1.0,2.064321994781494,0.0,0.0363788567483425,2.2974400520324707,0.196165531873703,0.0445958748459816,0.742516815662384,1.0,0.2765894532203674,10.0,21.0,4.0,2.0,0.0597777776420116,0.1854447275400161,-5.425728797912598
ZKWBMFJRROCNHI-IBGZPJMESA-N,ZKWBMFJRROCNHI,CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCC1,geom_drugs,True,batch1,-3.729432821273804,0.2561997473239898,4.120984554290772,4.839451313018799,1.806340932846069,1.173820734024048,1.0,0.7716982960700989,0.47826087474823,0.0,2.3346095085144043,0.0,0.0134820574894547,4.6245222091674805,0.1617199629545211,0.0447827391326427,0.7006599307060242,0.0,0.0,4.0,15.0,3.0,0.0,0.0,0.1411016881465912,-3.729432821273804
ZLCCOZORKUJXSJ-UHFFFAOYSA-N,ZLCCOZORKUJXSJ,CC(Nc1cc(N2CCCC2)ccc1[N+](=O)[O-])c1ccccc1,geom_drugs,True,batch1,-4.514868259429932,0.2522049844264984,4.480350017547607,4.790314674377441,1.698444128036499,1.0503798723220823,1.0,1.0,0.47826087474823,0.0,2.3770227432250977,0.0,0.0,5.741482257843018,0.1326403617858886,0.0,0.7849791646003723,0.0,0.0,6.0,21.0,1.0,2.0,0.0,0.186081975698471,-4.514868259429932
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ZLMGMAUGIYWFRM-UHFFFAOYSA-O,ZLMGMAUGIYWFRM,COc1ccc(C(=O)N2CC[NH+](Cc3ccccn3)CC2)cc1,geom_drugs,True,batch1,-6.071823596954346,0.2619045376777649,1.7674788236618042,3.438037633895874,2.5215022563934326,1.0632832050323486,1.0,1.0,0.739130437374115,0.0,2.189988613128662,0.0,0.022683884948492,5.263519287109375,0.1525245457887649,0.1315424889326095,0.2484147995710373,0.0,0.0,5.0,26.0,4.0,3.0,0.0,0.2664823234081268,-6.071823596954346
ZLOIZUKPXTWIAX-UHFFFAOYSA-N,ZLOIZUKPXTWIAX,Cc1cccc(N2CCN(Cc3nc(CC4CC4)no3)CC2)n1,geom_drugs,True,batch1,-4.7440996170043945,0.2584749758243561,2.4744739532470703,1.9363938570022583,2.9889135360717773,1.0749247074127195,1.0,1.0,0.695652186870575,1.0,1.8898872137069704,0.0,0.0380974821746349,5.392666339874268,0.3769240975379944,0.1267345249652862,0.2892923057079315,0.0,0.0,7.0,26.0,5.0,1.0,0.0,0.1110779196023941,-4.7440996170043945
ZLVIDDHFZBYFPT-UHFFFAOYSA-N,ZLVIDDHFZBYFPT,CCOC(=O)c1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1,geom_drugs,True,batch1,-4.190927505493164,0.2593603432178497,4.294549465179443,4.394682884216309,1.5557526350021362,1.0714552402496338,1.0,0.8973469734191895,0.47826087474823,0.0,2.335508108139038,0.0,0.0176188088953495,2.1213855743408203,0.0,0.047132670879364,0.5137516856193542,0.0,0.0,5.0,18.0,2.0,1.0,0.0216666664928197,0.2425354123115539,-4.190927505493164
ZMANJYIMOJSBKQ-UHFFFAOYSA-O,ZMANJYIMOJSBKQ,O=C(C1CCC[NH+](Cc2cc(Br)ccc2O)C1)N1CCCCC1,geom_drugs,True,batch1,-6.808206081390381,0.2751307785511017,2.395710706710815,1.4480648040771484,1.616735577583313,1.144630789756775,1.0,1.0,0.6521739363670349,1.0,1.8445711135864256,0.0,0.0774586945772171,1.928931474685669,0.8793440461158752,0.1160067766904831,1.0,0.0,0.0,12.0,34.0,3.0,3.0,0.0,0.1413619816303253,-6.808206081390381
ZMFLEPVMDAVMIG-UHFFFAOYSA-N,ZMFLEPVMDAVMIG,OC(CN1CCCCC1)Cn1c2ccccc2c2ccccc21,geom_drugs,True,batch1,-5.464639663696289,0.2648550271987915,3.772092580795288,3.822057008743286,1.1642117500305176,1.0789676904678345,1.0,1.0,0.52173912525177,1.0,1.9189724922180176,0.0,0.0525183267891407,2.458836078643799,0.0,0.1204988658428192,0.5423706769943237,0.0,0.0,8.0,22.0,3.0,2.0,0.0,0.1376888006925583,-5.464639663696289
ZMGJNUKBAFEFMK-UHFFFAOYSA-N,ZMGJNUKBAFEFMK,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(N(C)C)cc1,geom_drugs,True,batch1,-5.795040607452393,0.2388384640216827,4.088771343231201,4.372227668762207,1.2320350408554075,1.0602437257766724,0.984786093235016,0.9232904314994812,0.4347825944423675,1.0,1.7422417402267456,0.0,0.0018576610600575,6.343803882598877,0.1914671510457992,0.0439626947045326,0.7887314558029175,0.0,0.0,10.0,19.0,1.0,2.0,0.0296388883143663,0.1889676004648208,-5.795040607452393
ZMHWYGWVWWUMJD-UHFFFAOYSA-N,ZMHWYGWVWWUMJD,CN(C)C(CNC(=O)Cc1c(Cl)cccc1Cl)c1ccccc1,geom_drugs,True,batch1,-6.2950286865234375,0.251400351524353,2.7801754474639893,4.065110683441162,2.27415418624878,1.124731183052063,1.0,1.0,0.5652173757553101,0.0,2.2091264724731445,0.0,0.0021335326600819,6.864799499511719,0.0,0.1225618198513984,0.3118520677089691,0.0,0.0,2.0,20.0,2.0,1.0,0.0,0.1199319809675216,-6.2950286865234375
ZMMIFRVJPCCYOV-UHFFFAOYSA-N,ZMMIFRVJPCCYOV,COc1cccc(NC(=O)C(c2ccccc2)N2CCCC2)c1,geom_drugs,True,batch1,-4.781385898590088,0.2449647635221481,3.974411725997925,5.184171199798584,2.2072365283966064,1.069763422012329,0.9709548354148864,0.7716982960700989,0.47826087474823,0.0,2.2683990001678467,0.0,0.0016502373619005,6.902138710021973,0.0,0.1015472039580345,0.5119618773460388,0.0,0.0,5.0,15.0,3.0,1.0,0.0,0.1230872198939323,-4.781385898590088
ZMMQNEGRPHQCHH-UHFFFAOYSA-N,ZMMQNEGRPHQCHH,O=C(NC(=S)NNC(=O)c1ccc(Cl)cc1Cl)c1cccnc1,geom_drugs,True,batch1,-4.739340305328369,0.2440313100814819,1.808691382408142,2.9843194484710693,2.0311899185180664,1.019154071807861,1.0,0.6419808864593506,0.6521739363670349,1.0,1.909563660621643,0.0,0.0,4.275024890899658,0.3884108960628509,0.0,0.2733109295368194,0.0,0.0,2.0,10.0,6.0,3.0,0.3853333294391632,0.1664245277643203,-4.739340305328369
ZNAPADWWBWFMCQ-HNNXBMFYSA-N,ZNAPADWWBWFMCQ,Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21,geom_drugs,True,batch1,-6.024001598358154,0.2560246586799621,1.0392030477523804,1.0993781089782717,2.9095609188079834,1.0385949611663818,1.0,1.0,0.782608687877655,0.0,2.2582666873931885,0.0,0.0072037326171994,6.270440578460693,0.0,0.1521166563034057,0.308881938457489,0.0,0.0,6.0,23.0,5.0,2.0,0.0,0.1439218968153,-6.024001598358154
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ZOKXEXIAJFDXMA-UHFFFAOYSA-N,ZOKXEXIAJFDXMA,O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1,geom_drugs,True,batch1,-6.509664535522461,0.2469349205493927,2.923890352249145,3.28500771522522,1.3139879703521729,0.9919999837875366,1.0,1.0,0.6521739363670349,1.0,1.9177422523498533,0.0,0.0007956361514516,7.28786039352417,0.4530266225337982,0.0518853776156902,0.5457069277763367,0.0,0.0,6.0,21.0,3.0,2.0,0.204428568482399,0.1493297964334488,-6.509664535522461
ZOOJXOYUCLIFLM-UHFFFAOYSA-N,ZOOJXOYUCLIFLM,CCCC12CN3CC(CCC)(CN(C1)C3c1ccccn1)C2=O,geom_drugs,True,batch1,-5.334980010986328,0.2897700071334839,3.9519948959350586,4.447098255157471,1.5105549097061155,1.108817219734192,1.0,0.94516521692276,0.5652173757553101,1.0,2.077826499938965,0.0,0.1091900020837783,3.585474729537964,0.528712272644043,0.1133224368095398,1.0,0.0,0.0,8.0,18.0,3.0,1.0,0.0,0.1194418668746948,-5.334980010986328
ZOWHLVLONWWTKD-LFIBNONCSA-N,ZOWHLVLONWWTKD,COc1ccc(/C(=C/Nc2cccc(Br)c2)C(C)=O)cc1OC,geom_drugs,True,batch1,-4.793066501617432,0.2510607242584228,2.64451003074646,3.512640953063965,2.8728747367858887,1.0855627059936523,1.0,1.0,0.695652186870575,0.0,2.1413843631744385,0.0,0.0,4.81831693649292,0.4921796917915344,0.0,1.0,0.0,0.0,5.0,24.0,4.0,3.0,0.0,0.41220223903656,-4.793066501617432
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ZPUADGGJNKSSCD-UHFFFAOYSA-N,ZPUADGGJNKSSCD,CCN(CC)CCC#CC(O)(c1ccccc1)c1ccccc1,geom_drugs,True,batch1,-5.0041351318359375,0.2959007620811462,3.5015573501586914,4.099905490875244,1.481070041656494,1.1363728046417236,1.0,1.0,0.47826087474823,1.0,1.691165566444397,0.0,0.1234804391860961,2.954608917236328,0.0201625097543001,0.1253533959388733,0.2750687599182129,1.0,0.3664924502372741,8.0,25.0,1.0,2.0,0.0,0.1671302616596222,-5.0041351318359375
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ZPZSCXGHXLYBKH-UHFFFAOYSA-N,ZPZSCXGHXLYBKH,COc1ccc(C(=O)NNC(=S)NC(=O)c2cccnc2)cc1,geom_drugs,True,batch1,-4.76957368850708,0.2352387905120849,2.321873426437378,3.761232614517212,2.1334922313690186,1.0048458576202393,1.0,0.6938678622245789,0.6086956262588501,2.0,1.936312794685364,0.0,0.0,2.737388610839844,0.0,0.0,0.6205967664718628,0.0,0.0,3.0,12.0,5.0,1.0,0.3851190507411957,0.0958763659000396,-4.76957368850708
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ZQGATDGLYABDTH-UHFFFAOYSA-N,ZQGATDGLYABDTH,CC(C)c1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1,geom_drugs,True,batch1,-5.425356388092041,0.2403099834918975,3.0705208778381348,3.9304254055023193,2.682720899581909,1.1673978567123413,1.0,1.0,0.6086956262588501,1.0,2.053908586502075,0.0,0.0003414943348616,7.300074577331543,0.180850863456726,0.0456670187413692,0.2598374485969543,0.0,0.0,5.0,27.0,1.0,0.0,0.0,0.1411745995283126,-5.425356388092041
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ZSIRYYRORBEFAD-UHFFFAOYSA-N,ZSIRYYRORBEFAD,Cc1cccc(N/C(N)=N/c2nc(C(F)(F)F)cc(=O)[nH]2)c1C,geom_drugs,True,batch1,-4.6875081062316895,0.2527624070644378,3.9137487411499023,4.1996169090271,1.2649250030517578,0.9519139528274536,1.0,0.9711086750030518,0.5652173757553101,1.0,1.766845464706421,0.0,7.459656899300171e-06,8.359516143798828,0.268561452627182,0.0115889571607112,0.4153275787830353,0.0,0.0,5.0,19.0,3.0,3.0,0.301333338022232,0.1154578700661659,-4.6875081062316895
ZSNPFVQWNBJOER-UHFFFAOYSA-N,ZSNPFVQWNBJOER,CCN(CC(=O)Nc1ccc(OC)c(Cl)c1)CC(=O)NC(C)C,geom_drugs,True,batch1,-5.939929008483887,0.2322571277618408,3.329052686691284,4.505648612976074,2.727052927017212,1.135684609413147,1.0,0.8592575192451477,0.52173912525177,2.0,1.975525975227356,0.0,0.0042600724846124,6.35285234451294,0.0,0.1022635176777839,0.0815941616892814,0.0,0.0,4.0,16.0,3.0,2.0,0.0889166668057441,0.177883118391037,-5.939929008483887
ZSTNWTKQUGGXAC-UHFFFAOYSA-N,ZSTNWTKQUGGXAC,COc1cc2[nH]c(=S)nc(NC3CCCCCC3)c2cc1OC,geom_drugs,True,batch1,-6.197253704071045,0.2308576554059982,4.0436530113220215,5.037070274353027,2.746037244796753,1.0953118801116943,1.0,0.94516521692276,0.5652173757553101,2.0,1.82962965965271,0.0,0.0,5.459898948669434,0.3515457510948181,0.0,0.364806592464447,0.0,0.0,9.0,18.0,3.0,3.0,0.0,0.1350466609001159,-6.197253704071045
ZSUDOUZLAVYECB-UHFFFAOYSA-N,ZSUDOUZLAVYECB,C=CCn1c(O)c(C(C)=NCCN2CCOCC2)c(=O)[nH]c1=O,geom_drugs,True,batch1,-6.176736831665039,0.2596991062164306,0.5886287093162537,1.298153042793274,3.273810386657715,1.0588099956512451,1.0,1.0,0.739130437374115,1.0,2.0653977394104004,0.0,0.0396432168781757,3.759395122528076,0.4386649429798126,0.0428690686821937,1.0,0.0,0.0,13.0,21.0,7.0,2.0,0.5821666717529297,0.1514626890420913,-6.176736831665039
ZSWPXMPCNITMAP-UHFFFAOYSA-N,ZSWPXMPCNITMAP,CCc1sc(C(=O)Nc2ccccc2N2CCOCC2)cc1C,geom_drugs,True,batch1,-5.290992736816406,0.2408773601055145,4.331327438354492,5.253987789154053,1.7904235124588013,1.0942795276641846,1.0,0.8235852122306824,0.47826087474823,1.0,2.093741178512573,0.0,0.0,4.117708683013916,0.4140516817569732,0.0,0.7373254299163818,0.0,0.0,8.0,16.0,2.0,1.0,0.0,0.1550245136022567,-5.290992736816406
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ZWQFPOZFWKRNRG-UHFFFAOYSA-N,ZWQFPOZFWKRNRG,O=C(c1ccccc1F)N1CCN(CC2CC3C=CC2C3)CC1,geom_drugs,True,batch1,-7.0986104011535645,0.2889879941940307,2.741903781890869,4.065212726593018,2.086806535720825,1.0646021366119385,1.0,1.0,0.6521739363670349,0.0,2.2260289192199707,0.0,0.0829705148935318,4.37534761428833,0.4561677575111389,0.1171957701444625,1.0,0.0,0.0,6.0,24.0,3.0,2.0,0.0,0.1243608891963958,-7.0986104011535645
ZWQKNNFOAUQNLS-CXQJBGSLSA-N,ZWQKNNFOAUQNLS,COC(=O)C(C)NC(=S)N1CC2C[C@@H](C1)Cn1c2cccc1=O,geom_drugs,True,batch1,-5.492717266082764,0.2599469125270843,3.112468719482422,4.120370864868164,1.987268090248108,1.0693906545639038,1.0,0.8754721879959106,0.5652173757553101,0.0,2.170398235321045,0.0,0.0187819842249155,2.41651463508606,0.0800402835011482,0.0437944717705249,1.0,0.0,0.0,10.0,19.0,4.0,3.0,0.0396666675806045,0.1682950854301452,-5.492717266082764
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ZXHHVALBTTZKNZ-UHFFFAOYSA-N,ZXHHVALBTTZKNZ,COc1ccc(Cl)cc1NC(=O)C(C)N1CCc2ccccc21,geom_drugs,True,batch1,-6.003042697906494,0.2418455630540847,3.6338393688201904,3.573111772537231,0.8383554220199585,1.0591827630996704,1.0,1.0,0.5652173757553101,1.0,1.7907707691192627,0.0,0.0,4.126774311065674,0.4296377003192901,0.0,0.6931911706924438,0.0,0.0,11.0,22.0,2.0,2.0,0.0,0.5559839606285095,-6.003042697906494
ZXKRJNLHDKMEPP-UHFFFAOYSA-N,ZXKRJNLHDKMEPP,CN(C)CCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N,geom_drugs,True,batch1,-5.48474645614624,0.2570980489253998,2.540695905685425,2.288118362426758,2.1690056324005127,1.073146939277649,1.0,1.0,0.6521739363670349,0.0,2.1431238651275635,0.0,0.0127024967223405,5.771268367767334,0.202355295419693,0.1326614916324615,0.6630303859710693,0.0,0.0,8.0,16.0,3.0,4.0,0.1193333342671394,0.1720838099718094,-5.48474645614624
ZXNOJWIAFYDARW-UHFFFAOYSA-N,ZXNOJWIAFYDARW,O=C(Nc1nnc(CCN2CCCCC2)s1)c1ccc(Br)cc1,geom_drugs,True,batch1,-4.427909851074219,0.2627593278884887,1.5704325437545776,1.3740131855010986,1.94540011882782,1.1053190231323242,1.0,0.6979365348815918,0.5652173757553101,1.0,2.0043485164642334,0.0,0.0490506179630756,4.274722099304199,0.0,0.1309423148632049,0.3523587882518768,0.0,0.0,3.0,14.0,5.0,1.0,0.0,0.1181921735405922,-4.427909851074219
ZXUSSXFJJZCVCW-UHFFFAOYSA-N,ZXUSSXFJJZCVCW,CC(C)CN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO,geom_drugs,True,batch1,-6.234365463256836,0.2499083131551742,3.7511138916015625,3.8538005352020255,1.4109551906585691,1.1470967531204224,1.0,0.9711086750030518,0.52173912525177,1.0,1.7956295013427734,0.0,0.0214441753923892,5.268581390380859,0.1800170093774795,0.1250054538249969,0.4520126283168793,0.0,0.0,6.0,19.0,2.0,3.0,0.0,0.0965605080127716,-6.234365463256836
ZYEPZINLLPPBMI-UHFFFAOYSA-N,ZYEPZINLLPPBMI,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,geom_drugs,True,batch1,-4.351421356201172,0.2300160825252533,4.865253448486328,4.863136291503906,0.8121674656867981,1.1554408073425293,0.9192217588424684,0.9192217588424684,0.4347825944423675,0.0,2.2563581466674805,0.0,0.0,6.574093818664551,0.2718068659305572,0.0,0.4879274070262909,0.0,0.0,2.0,17.0,0.0,0.0,0.0,0.1371921300888061,-4.351421356201172
ZYFHWOKVVJYXCI-UHFFFAOYSA-N,ZYFHWOKVVJYXCI,Cc1ccc(CNC(=O)C2CCCN(c3cnccn3)C2)cc1,geom_drugs,True,batch1,-5.212404727935791,0.2516096830368042,3.941953420639038,4.4039812088012695,1.693210244178772,1.0658351182937622,1.0,0.8973469734191895,0.47826087474823,0.0,2.2248411178588867,0.0,0.0,5.010189533233643,0.1487819701433181,0.0,0.6278862953186035,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.1592018753290176,-5.212404727935791
ZYMGZPLQRLNOFM-UHFFFAOYSA-N,ZYMGZPLQRLNOFM,Cc1nc([N+](=O)[O-])c(N2CCN(C)CC2)n1Cc1ccccc1,geom_drugs,True,batch1,-5.642522811889648,0.2588687837123871,3.891579627990722,4.345935344696045,1.757469892501831,1.0507240295410156,1.0,1.0,0.5652173757553101,0.0,2.128761529922486,0.0,0.0148421106860041,5.864197731018066,0.3098480105400085,0.0875277742743492,0.7844088077545166,0.0,0.0,1.0,21.0,2.0,2.0,0.0354285724461078,0.257417231798172,-5.642522811889648
ZYNJOJVYVUUIJR-UHFFFAOYSA-N,ZYNJOJVYVUUIJR,Cc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2)cc1,geom_drugs,True,batch1,-5.1327433586120605,0.243294671177864,2.560056209564209,3.253074407577514,3.40505313873291,1.029849410057068,1.0,0.8235852122306824,0.5652173757553101,1.0,1.9595823287963867,0.0,0.0,8.375964164733887,0.0,0.0,0.601208508014679,0.0,0.0,8.0,17.0,4.0,0.0,0.3937142789363861,0.2817151844501495,-5.1327433586120605
ZZAZHFYLWKJNNT-UHFFFAOYSA-O,ZZAZHFYLWKJNNT,CC(C)(C)CC(C)(C)[NH2+]CC(O)COc1c(F)cc(Br)cc1F,geom_drugs,True,batch1,-6.237794876098633,0.260270893573761,2.742395162582397,3.8509020805358887,2.2953808307647705,1.181333303451538,1.0,1.0,0.6521739363670349,0.0,2.106395959854126,0.0,0.0225808471441268,5.144208908081055,0.0,0.1161911189556121,1.0,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.2657206952571869,-6.237794876098633
ZZBWAPSFQQHTNP-UHFFFAOYSA-N,ZZBWAPSFQQHTNP,O=C(NCCNC1CCC(c2ccccc2)CC1)c1cccs1,geom_drugs,True,batch1,-6.268741130828857,0.2448839694261551,3.972386360168457,4.567552089691162,2.4879162311553955,1.125333309173584,1.0,1.0,0.5652173757553101,1.0,1.8562124967575075,0.0,0.0098885837942361,5.822088241577148,0.0,0.1103177294135093,0.5860295295715332,0.0,0.0,5.0,26.0,1.0,0.0,0.0,0.1326384395360946,-6.268741130828857
ZZGLBAAOIFKIJV-UHFFFAOYSA-N,ZZGLBAAOIFKIJV,CN(C)c1nc(NS(=O)(=O)c2ccc(Cl)cc2)nc(N(C)C)n1,geom_drugs,True,batch1,-5.3632121086120605,0.241972416639328,2.2194321155548096,3.561711072921753,2.191169023513794,1.0559139251708984,1.0,0.7676295638084412,0.6521739363670349,1.0,1.808881521224976,0.0,0.0,2.112191915512085,0.0,0.0,0.7593701481819153,0.0,0.0,2.0,12.0,5.0,1.0,0.3262499868869781,0.2306286096572876,-5.3632121086120605
ZZILDAUKNFCVGJ-UHFFFAOYSA-N,ZZILDAUKNFCVGJ,O=S(=O)(c1ccc(NCc2ccccc2)cc1)N1CCOCC1,geom_drugs,True,batch1,-5.419785976409912,0.2516808211803436,2.5614569187164307,2.190226793289185,3.0814220905303955,1.06374192237854,1.0,1.0,0.6521739363670349,0.0,2.2803444862365723,0.0,0.0,2.627178907394409,0.0,0.0,0.8099756836891174,0.0,0.0,5.0,21.0,4.0,1.0,0.0,0.2046463638544082,-5.419785976409912
ZZKXJRVEIPMZLG-UHFFFAOYSA-O,ZZKXJRVEIPMZLG,Cc1ccccc1C[NH+]1CCN(C(=O)Cc2ccccc2)CC1,geom_drugs,True,batch1,-6.098789691925049,0.3073050379753113,2.0694572925567627,3.176001071929932,2.4517927169799805,1.108215093612671,1.0,1.0,0.695652186870575,0.0,2.349914789199829,0.0,0.1259151995182037,3.2983970642089844,0.6562553644180298,0.1262203454971313,1.0,0.0,0.0,5.0,27.0,3.0,1.0,0.0,0.1505201458930969,-6.098789691925049
ZZLVWVGNQGLPLU-UHFFFAOYSA-N,ZZLVWVGNQGLPLU,O=C1CC(N2CCCCCC2)C(=O)N1c1ccc2c(c1)OCO2,geom_drugs,True,batch1,-7.334756851196289,0.2752219140529632,0.5007457137107849,1.8456907272338867,3.338805913925171,1.0129605531692505,1.0,1.0,0.739130437374115,0.0,2.1722357273101807,0.0,0.0460031777620315,4.133336544036865,0.0,0.1143926456570625,0.8193766474723816,0.0,0.0,3.0,21.0,5.0,2.0,0.0,0.1643823087215423,-7.334756851196289
ZZMGAPJJSLUDBS-UHFFFAOYSA-N,ZZMGAPJJSLUDBS,CCc1cccc(NC(=O)C2CCCN(c3cnccn3)C2)c1,geom_drugs,True,batch1,-5.056110858917236,0.2416867911815643,4.633530616760254,4.708252429962158,1.6522949934005735,1.0635699033737185,1.0,0.9232904314994812,0.52173912525177,1.0,1.9440155029296875,0.0,0.0,5.795947074890137,0.3207782804965973,0.0,0.5868428349494934,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1468521058559417,-5.056110858917236
ZZOAKLGZDQDARL-UHFFFAOYSA-N,ZZOAKLGZDQDARL,Cc1ccc(C)c(NC(=O)C2CCCN(c3cnccn3)C2)c1,geom_drugs,True,batch1,-5.43138313293457,0.2416947782039642,4.333332538604736,4.19851016998291,0.3720447421073913,1.0633405447006226,1.0,0.9711086750030518,0.52173912525177,1.0,1.8034006357192995,0.0,0.0,3.852471113204956,0.4250339567661285,0.0,0.2480839192867279,0.0,0.0,8.0,19.0,2.0,2.0,0.0,0.1786051094532013,-5.43138313293457
ZZPQREZTAFKUBA-UHFFFAOYSA-N,ZZPQREZTAFKUBA,CC1(C)CC(O)CC(C)(C)N1CC(O)COCc1ccccc1,geom_drugs,True,batch1,-6.779173851013184,0.2369862347841262,3.2425615787506104,4.371654510498047,2.4444620609283447,1.1777204275131226,1.0,1.0,0.52173912525177,2.0,1.7510682344436646,0.0,0.015257847495377,5.825433731079102,0.3442656397819519,0.0854831486940383,0.4388715922832489,0.0,0.0,8.0,22.0,2.0,2.0,0.0,0.2069101780653,-6.779173851013184
ZZRDINJRCNXHIQ-ZHACJKMWSA-N,ZZRDINJRCNXHIQ,O=C(/C=C/c1ccccc1)NNC1=NS(=O)(=O)c2ccccc21,geom_drugs,True,batch1,-5.7841339111328125,0.1901444196701049,5.237554550170898,5.6217875480651855,2.7916574478149414,0.9866093397140504,0.7716982960700989,0.7716982960700989,0.3478260934352875,1.0,1.9464046955108645,0.0,0.0,5.707780361175537,0.2040756493806839,0.0,0.3997702300548553,0.0,0.0,4.0,15.0,0.0,0.0,0.0,0.1410603374242782,-5.7841339111328125
ZZUHCKPTKSKMET-UHFFFAOYSA-N,ZZUHCKPTKSKMET,CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccc(Br)cc1,geom_drugs,True,batch1,-6.591270446777344,0.2401288002729416,0.2890457212924957,2.018022298812866,3.256462574005127,1.1750251054763794,1.0,1.0,0.782608687877655,1.0,1.6769473552703855,0.0,0.0,0.6775023341178894,0.9232596755027772,0.0,1.0,1.0,0.6606771945953369,8.0,27.0,4.0,3.0,0.0,0.3351434171199798,-6.591270446777344
ZZUQNIQGUAJCHE-UHFFFAOYSA-N,ZZUQNIQGUAJCHE,COCCN(C(=S)Nc1ccc(C)cc1C)C(C)c1ccco1,geom_drugs,True,batch1,-4.721971035003662,0.2503464221954345,2.875229597091675,3.9222588539123535,2.264244318008423,1.1349103450775146,1.0,1.0,0.6086956262588501,0.0,2.124796390533448,0.0,0.0,3.4399964809417725,0.464279294013977,0.0,0.8000955581665039,0.0,0.0,6.0,21.0,2.0,3.0,0.0,0.2222103774547577,-4.721971035003662
ZZVOSYKNKUABTR-UHFFFAOYSA-N,ZZVOSYKNKUABTR,COCCOc1cc(Nc2nnc(C(F)(F)F)s2)c(Cl)cc1Cl,geom_drugs,True,batch1,-4.606138706207275,0.2595595419406891,2.4784255027771,4.043673992156982,2.557875871658325,1.0095484256744385,1.0,0.7818474769592285,0.6521739363670349,0.0,2.240720748901367,0.0,0.010551462881267,2.4725024700164795,0.5885290503501892,0.012044133618474,0.8483029007911682,0.0,0.0,4.0,12.0,3.0,1.0,0.0,0.1440696120262146,-4.606138706207275
ZZVUMPFJBBQVDQ-UHFFFAOYSA-N,ZZVUMPFJBBQVDQ,CC(C)COc1ccc(CNC(=S)Nc2ccccc2)cc1Cl,geom_drugs,True,batch1,-5.680209159851074,0.2403657883405685,2.9743881225585938,1.604090452194214,1.1799737215042114,1.1326165199279783,1.0,1.0,0.6521739363670349,1.0,1.99182391166687,0.0,0.0,4.366666316986084,0.8445469737052917,0.0,0.5054368376731873,2.0,1.858431935310364,9.0,25.0,2.0,3.0,0.0,0.3812238574028015,-5.680209159851074
ASMXXROZKSBQIH-VITNCHFBSA-N,Aclidinium,O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,labeled,True,batch0,-5.0674662590026855,0.2577187418937683,0.9290027022361756,2.361083745956421,2.8339860439300537,1.555039405822754,1.0,1.0,0.4242424368858337,1.0,1.7426748275756836,0.0,0.0393749885261058,4.12763786315918,0.3917914927005768,0.0488258004188537,0.4054235219955444,1.0,0.2626932859420776,14.0,28.0,3.0,3.0,0.0,0.1579343229532241,-5.0674662590026855
BDNMABJZSXTKAQ-VCPDFFEISA-N,Bornaprine,CCN(CC)CCCOC(=O)C1(c2ccccc2)C[C@@H]2CC[C@H]1C2,labeled,True,batch0,-3.814991235733032,0.2632449865341186,2.4491336345672607,3.2953364849090576,2.052695035934448,1.2134766578674316,1.0,1.0,0.625,0.0,2.2507903575897217,0.0,0.029329651966691,2.090327739715576,0.0,0.0798052549362182,1.0,0.0,0.0,11.0,28.0,3.0,2.0,0.0,0.1240524500608444,-3.814991235733032
BZNXZJAUEMJQJB-QSCMNUSVSA-N,Deoxy-2-fluoro-beta-D-cellotrioside,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](F)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,labeled,True,batch0,-4.501893043518066,0.2199999988079071,1.73102605342865,2.967254877090454,3.2091755867004395,1.499240159988403,1.0,1.0,0.5588235259056091,3.0,1.6634373664855957,0.0,0.0,9.201010704040527,0.0863110721111297,0.0,0.7877048850059509,1.0,0.7173333168029785,7.0,23.0,8.0,10.0,1.0,0.2004827558994293,-4.501893043518066
DCCSDBARQIPTGU-HSZRJFAPSA-N,Fesoterodine,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1,labeled,True,batch0,-4.946061611175537,0.2041879445314407,4.845431804656982,4.862149238586426,0.8781226277351379,1.5174766778945925,0.8973469734191895,0.8973469734191895,0.3000000119209289,3.0,1.801786422729492,0.0,0.0218915753066539,5.334624290466309,0.4583382606506347,0.0683920830488205,1.0,0.0,0.0,5.0,18.0,0.0,2.0,0.0,0.2021032869815826,-4.946061611175537
DTXXSJZBSTYZKE-ZDQKKZTESA-N,Maxacalcitol,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,labeled,True,batch0,-6.836575984954834,0.2300000041723251,1.37049400806427,1.3403719663619995,3.338163137435913,1.551827907562256,1.0,1.0,0.6000000238418579,2.0,1.7317261695861816,0.0,0.0,4.458646297454834,0.92480731010437,0.0,0.8683260083198547,1.0,0.8548688292503357,18.0,39.0,1.0,2.0,0.041333332657814,0.3891791999340057,-6.836575984954834
FBOUYBDGKBSUES-VXKWHMMOSA-N,Solifenacin,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,labeled,True,batch0,-5.222522258758545,0.2667006850242615,2.751511335372925,3.743428945541382,1.8602391481399536,1.2309390306472778,1.0,1.0,0.5925925970077515,0.0,2.1810789108276367,0.0,0.0370486825704574,2.342710018157959,0.0,0.0890427380800247,1.0,0.0,0.0,11.0,29.0,4.0,2.0,0.0,0.1433359533548355,-5.222522258758545
FELGMEQIXOGIFQ-UHFFFAOYSA-N,Ondansetron,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,labeled,True,batch0,-5.614979267120361,0.3345381617546081,1.6765989065170288,3.1288228034973145,2.526136875152588,0.9855770468711852,1.0,1.0,0.8181818127632141,0.0,2.1419172286987305,0.0,0.1715317517518997,3.659212827682495,0.7894150018692017,0.1808173656463623,0.3559327125549316,1.0,0.7666440010070801,11.0,25.0,4.0,1.0,0.0,0.4599247574806213,-5.614979267120361
FVTWTVQXNAJTQP-UHFFFAOYSA-N,Umeclidinium,OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,labeled,True,batch0,-4.923433780670166,0.25,1.712510347366333,3.23804259300232,2.4156594276428223,1.5172473192214966,1.0,1.0,0.53125,0.0,2.2194056510925293,0.0,0.0,4.298421382904053,0.4880853593349457,0.0,0.8801524639129639,0.0,0.0,10.0,34.0,3.0,3.0,0.0,0.1931110918521881,-4.923433780670166
FYDWDCIFZSGNBU-UHFFFAOYSA-N,Revefenacin,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,labeled,True,batch0,-5.089069843292236,0.2747545838356018,2.5260705947875977,1.930535078048706,1.1233367919921875,2.039025068283081,1.0,1.0,0.2954545319080353,1.0,1.9492764472961424,0.0,0.0772323980927467,2.348524332046509,0.7766055464744568,0.0925798714160919,1.0,0.0,0.0,10.0,22.0,4.0,3.0,0.3571110963821411,0.3379403054714203,-5.089069843292236
GFRUPHOKLBPHTQ-UHFFFAOYSA-N,Oxyphenonium,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,labeled,True,batch0,-4.709840297698975,0.249682605266571,3.1487505435943604,4.2516770362854,2.226404428482056,1.292903184890747,1.0,1.0,0.6000000238418579,1.0,1.8195912837982176,0.0,0.0215065702795982,3.942492246627808,0.0,0.0493693277239799,0.2051143944263458,0.0,0.0,9.0,30.0,4.0,2.0,0.0,0.2499164789915084,-4.709840297698975
GKNPSSNBBWDAGH-UHFFFAOYSA-N,Mepenzolate,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,labeled,True,batch0,-5.022191524505615,0.2554768025875091,3.5836291313171387,4.244740962982178,1.5876474380493164,1.1919713020324707,1.0,1.0,0.5199999809265137,1.0,1.7417669296264648,0.0,0.0342084690928459,3.972008228302002,0.3699903190135956,0.0397048108279705,0.4442803561687469,1.0,0.4158188700675964,9.0,26.0,3.0,3.0,0.0,0.1550308018922805,-5.022191524505615
GNNDEPIMDAZHRQ-UHFFFAOYSA-N,Altiratinib,O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1,labeled,True,batch0,-6.24818229675293,0.2300000041723251,2.2449254989624023,1.7422971725463867,1.2212148904800415,1.5277706384658811,1.0,1.0,0.4864864945411682,2.0,1.959661602973938,0.0,0.0,4.2689080238342285,0.4201291501522064,0.0,0.7974023818969727,1.0,0.9994414448738098,10.0,19.0,3.0,4.0,0.3088749945163727,0.2598797678947449,-6.24818229675293
GPKJTRJOBQGKQK-UHFFFAOYSA-N,Quinacrine,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,labeled,True,batch0,-4.756717681884766,0.2318949848413467,5.002991199493408,5.997070789337158,2.191404104232788,1.373734712600708,0.962864339351654,0.8195165395736694,0.3928571343421936,1.0,1.6937899589538574,0.0,0.0026190225034952,6.819549560546875,0.0,0.1385502219200134,0.4334994554519653,0.0,0.0,5.0,14.0,2.0,2.0,0.0,0.1791702210903167,-4.756717681884766
HGMITUYOCPPQLE-UHFFFAOYSA-N,3-Quinuclidinyl benzilate (QNB),O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1,labeled,True,batch0,-4.950575828552246,0.2476755678653717,4.515801906585693,4.630975723266602,0.8271201848983765,1.1394695043563845,1.0,0.8932783007621765,0.5199999809265137,1.0,1.911665678024292,0.0,0.0163663830608129,5.7702317237854,0.4545643627643585,0.085349291563034,1.0,0.0,0.0,5.0,16.0,3.0,1.0,0.0,0.2733169794082641,-4.950575828552246
HOOSGZJRQIVJSZ-UHFFFAOYSA-N,Clidinium,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,labeled,True,batch0,-5.414800643920898,0.245611160993576,3.7861478328704834,4.656307220458984,1.8530479669570925,1.2123010158538818,1.0,1.0,0.4615384638309479,1.0,1.7968087196350098,0.0,0.0123621951788663,4.673258304595947,0.2361654937267303,0.0425386317074298,0.7098734378814697,0.0,0.0,7.0,24.0,3.0,1.0,0.0,0.2123459279537201,-5.414800643920898
HXGBXQDTNZMWGS-RUZDIDTESA-N,Darifenacin,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,labeled,True,batch0,-5.793529987335205,0.2678545713424682,4.540037631988525,5.238508224487305,1.309686541557312,1.4693620204925537,1.0,1.0,0.46875,1.0,1.793073296546936,0.0,0.0618990324437618,3.978972434997559,0.2735075652599334,0.1440774798393249,1.0,0.0,0.0,9.0,28.0,2.0,2.0,0.0,0.147708922624588,-5.793529987335205
JSWZEAMFRNKZNL-UHFFFAOYSA-N,Alosetron,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,labeled,True,batch0,-4.296289920806885,0.2598178684711456,3.714515447616577,4.827620983123779,2.3666491508483887,0.9682867527008056,1.0,0.8973469734191895,0.5909090638160706,0.0,2.238023281097412,0.0,0.0,4.218932151794434,0.294964849948883,0.0,0.6978850960731506,0.0,0.0,7.0,18.0,4.0,2.0,0.0,0.1045984923839569,-4.296289920806885
JTPUMZTWMWIVPA-UHFFFAOYSA-O,Isopropamide,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,labeled,True,batch0,-4.618342876434326,0.2167404890060424,5.053013801574707,4.566287517547607,0.3138140439987182,1.3271397352218628,0.9069556593894958,0.7935730814933777,0.3846153914928436,1.0,1.7543437480926514,0.0,0.0,5.281426429748535,0.1735339760780334,0.0,0.6951149106025696,0.0,0.0,10.0,14.0,1.0,2.0,0.0,0.1640099287033081,-4.618342876434326
KOHIRBRYDXPAMZ-UHFFFAOYSA-N,Nebivolol,OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,labeled,True,batch0,-7.873671531677246,0.2401693314313888,3.227913618087769,2.949183940887451,1.0641800165176392,1.2817203998565674,1.0,1.0,0.517241358757019,2.0,1.67890465259552,0.0,0.0225839596241712,5.147274494171143,0.0,0.116554208099842,1.0,0.0,0.0,8.0,24.0,3.0,5.0,0.1094999983906745,0.4975887537002563,-7.873671531677246
LERNTVKEWCAPOY-FPISHFTHSA-N,Tiotropium,C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12,labeled,True,batch0,-5.888370990753174,0.2577816843986511,2.810153245925904,3.998591423034668,2.1816866397857666,1.212043046951294,1.0,1.0,0.6538461446762085,1.0,1.918601155281067,0.0,0.0394070670008659,4.085636615753174,0.3365915715694427,0.0479439832270145,0.5653403401374817,0.0,0.0,9.0,27.0,5.0,3.0,0.0,0.1403952986001968,-5.888370990753174
LQQIVYSCPWCSSD-HSZRJFAPSA-N,Dexetimide,O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,labeled,True,batch0,-5.534169673919678,0.2637554109096527,1.832852005958557,1.5648748874664309,2.51898193359375,1.2479426860809326,1.0,1.0,0.6666666865348816,1.0,2.091093301773072,0.0,0.0527503676712513,2.139897108078003,0.0,0.1397244781255722,1.0,0.0,0.0,14.0,31.0,2.0,1.0,0.0,0.197400152683258,-5.534169673919678
MDFWXZBEVCOVIO-UHFFFAOYSA-N,Bornylamine,CC1(C)C2CCC1(C)C(N)C2,labeled,True,batch0,-7.459630012512207,0.4670426845550537,0.3174878656864166,2.056201696395874,3.199430465698242,0.6100071668624878,1.0,1.0,1.0,0.0,2.2551088333129883,0.0,0.0388605743646621,4.785755157470703,0.0579266138374805,0.145733892917633,0.6424157619476318,0.0,0.0,12.0,27.0,1.0,1.0,0.0,0.1229941919445991,-7.459630012512207
MXYUKLILVYORSK-HBMCJLEFSA-N,Lobeline,CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,labeled,True,batch0,-5.864847183227539,0.2455322593450546,4.176775932312012,5.172579765319824,3.166792631149292,1.2056773900985718,1.0,1.0,0.5199999809265137,1.0,1.8729658126831057,0.0,0.012165842577815,5.499283313751221,0.0,0.0912365242838859,0.1581142246723175,0.0,0.0,4.0,20.0,2.0,0.0,0.0,0.1511445194482803,-5.864847183227539
NTHPAPBPFQJABD-LLVKDONJSA-N,Ramosetron,Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21,labeled,True,batch0,-5.707550048828125,0.3444799184799194,2.13627290725708,1.383637309074402,2.302535057067871,0.9257060885429382,1.0,1.0,0.6666666865348816,0.0,2.182512044906616,0.0,0.1678829342126846,3.979370355606079,0.3671469390392303,0.195414200425148,0.4899556934833526,0.0,0.0,2.0,20.0,3.0,1.0,0.0,0.0833681002259254,-5.707550048828125
NZXKDOXHBHYTKP-UHFFFAOYSA-N,Methohexital,C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O,labeled,True,batch0,-6.363774299621582,0.2853894829750061,0.324966698884964,1.835088133811951,3.304992914199829,0.8993834853172302,1.0,1.0,0.9473684430122375,0.0,2.1374332904815674,0.0,0.017998332157731,4.037746906280518,0.2903623580932617,0.0429004058241844,0.8398653268814087,0.0,0.0,6.0,26.0,5.0,0.0,0.1080000028014183,0.3397778570652008,-6.363774299621582
OEXHQOGQTVQTAT-BZQJJPTISA-N,Ipratropium,CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,labeled,True,batch0,-6.163761615753174,0.259006917476654,0.7551267147064209,2.471408128738404,2.9809601306915283,1.1927168369293213,1.0,1.0,0.75,1.0,1.828336238861084,0.0,0.0420567393302917,3.537118434906006,0.316055953502655,0.0432687997817993,0.7783544659614563,0.0,0.0,18.0,31.0,4.0,3.0,0.0,0.1898286789655685,-6.163761615753174
OJSLUXYIIKQTPB-KGLIPLIRSA-N,"Phenyltropane (WIN 35,428)",CN1[C@@H]2CCC[C@@]1(c1ccccc1)CC2,labeled,True,batch0,-6.423313617706299,0.3955873250961303,0.5939463973045349,1.2302950620651243,3.057735204696656,0.7465806603431702,1.0,1.0,1.0,0.0,2.289786100387573,0.0,0.0478142909705638,2.639475584030152,0.0,0.1034427881240844,0.76563960313797,0.0,0.0,10.0,30.0,1.0,1.0,0.0,0.1778616458177566,-6.423313617706299
OYYDSUSKLWTMMQ-AIZNXBIQSA-N,Trospium,O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,labeled,True,batch0,0.6291055083274841,0.1664191484451294,5.661243915557861,5.937231540679932,1.2928627729415894,1.3530036211013794,0.6719930768013,0.6719930768013,0.2413793057203292,1.0,1.6916102170944214,0.0,0.0187115762382745,4.967499256134033,0.5767953395843506,0.0408601686358451,1.0,1.0,0.2606651782989502,4.0,12.0,0.0,2.0,0.0,1.0,0.6291055083274841
RBSGUQYXRDKPAE-QFIPXVFZSA-N,LY-377604,CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12,labeled,True,batch0,-6.8386054039001465,0.2307914346456527,3.6642284393310542,4.580408573150635,2.2525529861450195,1.732358455657959,1.0,1.0,0.4358974397182464,2.0,1.8945107460021973,0.0,0.0017587348120287,6.957800388336182,0.1885518133640289,0.1200619786977768,0.4457038640975952,0.0,0.0,3.0,26.0,2.0,2.0,0.2603749930858612,0.2875878810882568,-6.8386054039001465
RKPSOUZGYPZAHW-UHFFFAOYSA-N,Adapromine,CCC(N)C12CC3CC(CC(C3)C1)C2,labeled,True,batch0,-7.835604190826416,0.4296305477619171,0.9065961837768556,1.440397024154663,3.0785698890686035,0.7478996515274048,1.0,1.0,1.0,0.0,2.2395615577697754,0.0,0.1258354485034942,3.6659765243530273,0.4907048940658569,0.1328550428152084,0.3447518050670624,0.0,0.0,14.0,33.0,1.0,1.0,0.0,0.1204746067523956,-7.835604190826416
SIIICDNNMDMWCI-YJNKXOJESA-N,RTI-55 (Iometopane),COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C,labeled,True,batch0,-6.351284027099609,0.2570421695709228,0.989612638950348,2.4689979553222656,3.0291030406951904,1.0161147117614746,1.0,1.0,0.949999988079071,1.0,2.070594310760498,0.0,0.028393106535077,4.058319568634033,0.0,0.0682700797915458,0.6364651322364807,0.0,0.0,10.0,30.0,3.0,1.0,0.0,0.2508184611797333,-6.351284027099609
SKYSRIRYMSLOIN-UHFFFAOYSA-N,Cyclopentolate,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,labeled,True,batch0,-3.606191873550415,0.246154710650444,3.970059394836426,3.068499565124512,2.3446929454803467,1.038939118385315,0.9751304388046264,0.9192217588424684,0.523809552192688,2.0,1.786244511604309,0.0,0.0435727089643478,4.873384475708008,0.6591994166374207,0.0877493843436241,0.7635708451271057,0.0,0.0,9.0,17.0,1.0,3.0,0.0,0.2299893498420715,-3.606191873550415
SQKXYSGRELMAAU-UHFFFAOYSA-N,Imidafenacin,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,labeled,True,batch0,-5.531677722930908,0.2830347716808319,4.594112396240234,4.811333656311035,0.8906521797180176,1.1003870964050293,0.924701690673828,0.7757669687271118,0.375,1.0,1.9575140476226809,0.0,0.1357617527246475,2.015547752380371,0.4204060435295105,0.1927961111068725,1.0,0.0,0.0,6.0,17.0,2.0,0.0,0.0075833331793546,0.1383189857006073,-5.531677722930908
UHUMRJKDOOEQIG-UHFFFAOYSA-N,Bevonium,C[N+]1(C)CCCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1,labeled,True,batch0,-4.764252185821533,0.2471055090427398,3.169318914413452,4.222318649291992,2.127769470214844,1.2507814168930054,1.0,1.0,0.5769230723381042,1.0,1.8382560014724727,0.0,0.0157536789774894,4.316877841949463,0.2080493569374084,0.0430376380681991,0.5563656687736511,0.0,0.0,12.0,29.0,4.0,2.0,0.0,0.1726336032152176,-4.764252185821533
UKTAZPQNNNJVKR-AKJUYKBHSA-N,Dolasetron,O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,labeled,True,batch0,-6.03508186340332,0.2711136937141418,2.179621934890747,3.3159804344177246,2.1816647052764893,1.045075297355652,1.0,1.0,0.6666666865348816,0.0,2.268882989883423,0.0,0.0414738915860652,4.719768047332764,0.1485801339149475,0.07388336956501,0.5513759255409241,1.0,0.3290233612060547,5.0,23.0,3.0,2.0,0.0240000002086162,0.1526200026273727,-6.03508186340332
UOZODPSAJZTQNH-LSWIJEOBSA-N,Paromomycin,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O,labeled,True,batch0,-7.04651403427124,0.2757110893726349,2.0520505905151367,2.855404853820801,3.276395082473755,1.927856683731079,1.0,0.9970521926879884,0.4285714328289032,4.0,1.871171236038208,0.0,0.1460246443748474,3.016086339950561,0.0,0.1472646743059158,0.5140942335128784,3.0,1.8493320941925049,16.0,19.0,8.0,13.0,1.0,0.085369661450386,-7.04651403427124
UXQDWARBDDDTKG-UHFFFAOYSA-N,Tromantadine,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,labeled,True,batch0,-6.00002384185791,0.2565856575965881,2.268388271331787,3.69147276878357,2.59159517288208,1.0145950317382812,1.0,1.0,0.6499999761581421,0.0,2.294384956359864,0.0,0.0048867207951843,6.448505401611328,0.0117993392050266,0.1367104649543762,1.0,0.0,0.0,12.0,27.0,2.0,1.0,0.0,0.4286257922649383,-6.00002384185791
VLSNGHXZFCXIFJ-YIONKMFJSA-N,Anisotropine,CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C,labeled,True,batch0,-5.462111949920654,0.2641151845455169,1.970358729362488,3.3705391883850098,2.6969878673553467,1.0141935348510742,1.0,1.0,0.8421052694320679,0.0,2.278040170669556,0.0,0.0215466395020484,4.731603622436523,0.1836619973182678,0.0774644762277603,0.5747131705284119,0.0,0.0,10.0,34.0,2.0,0.0,0.0,0.158472254872322,-5.462111949920654
VSKMVAJFNWCWPG-UHFFFAOYSA-N,N-methyl-2-adamantanamine,CNC1C2CC3CC(C2)CC1C3,labeled,True,batch0,-7.514218807220459,0.4986590445041656,0.6852190494537354,1.384944200515747,3.0077507495880127,0.628042995929718,1.0,1.0,1.0,0.0,2.328173875808716,0.0,0.1158307567238807,3.05981993675232,0.3689499199390411,0.1164011880755424,0.4182924926280975,0.0,0.0,10.0,28.0,1.0,1.0,0.0,0.1200134232640266,-7.514218807220459
WKWOJBUWWZTUQV-UHFFFAOYSA-N,Homatropine methylbromide,C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,labeled,True,batch0,-6.184670925140381,0.2534710764884949,1.5895906686782837,3.172672986984253,2.537194967269897,1.012501835823059,1.0,1.0,0.761904776096344,1.0,1.9490501880645752,0.0,0.0198053363710641,3.775120735168457,0.0,0.0430253557860851,0.4778532981872558,0.0,0.0,12.0,32.0,3.0,1.0,0.0,0.1968139559030532,-6.184670925140381
WMDSZGFJQKSLLH-RBBKRZOGSA-N,Landiolol,CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1,labeled,True,batch0,-5.580305099487305,0.2640066742897033,1.4874210357666016,0.6580347418785095,2.809471607208252,1.7051469087600708,1.0,0.9970521926879884,0.3611111044883728,2.0,1.7327252626419067,0.0,0.0755703821778297,2.699263572692871,0.865344762802124,0.0804590806365013,1.0,1.0,0.9972307682037354,13.0,20.0,3.0,7.0,0.3082727193832397,0.2227199971675872,-5.580305099487305
WRJPSSPFHGNBMG-UHFFFAOYSA-N,Aceclidine,CC(=O)OC1CN2CCC1CC2,labeled,True,batch0,-5.997689723968506,0.476617157459259,2.432933568954468,2.1528480052948,2.426950693130493,0.5922006964683533,1.0,0.949233889579773,1.0,0.0,2.305163621902466,0.0,0.059749636799097,1.9495757818222048,0.5774918794631958,0.0883276611566543,1.0,0.0,0.0,8.0,20.0,3.0,2.0,0.0,0.1140639632940292,-5.997689723968506
WUKZPHOXUVCQOR-UHFFFAOYSA-N,Azasetron,CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,labeled,True,batch0,-5.1335554122924805,0.2835131585597992,2.907719850540161,4.078771591186523,2.2834227085113525,1.0771325826644895,1.0,1.0,0.6666666865348816,0.0,2.319807767868042,0.0,0.0716506168246269,1.4611812829971311,0.979880690574646,0.1525777578353881,0.3638008832931518,1.0,0.5541930198669434,10.0,25.0,4.0,3.0,0.020888889208436,0.1569071859121322,-5.1335554122924805
ZNRGQMMCGHDTEI-FUNVUKJBSA-N,Tropisetron,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,labeled,True,batch0,-6.385767459869385,0.284132719039917,0.7706865072250366,1.2722387313842771,3.086580276489258,0.9529462456703186,1.0,1.0,0.8571428656578064,1.0,1.709113836288452,0.0,0.0701740533113479,2.534199953079224,0.7591844201087952,0.0783982053399086,0.5596163868904114,0.0,0.0,5.0,27.0,4.0,3.0,0.0,0.1523940414190292,-6.385767459869385
AACMKKWADJBYOE-UHFFFAOYSA-N,AACMKKWADJBYOE,c1ccc2oc(-c3ccn[nH]3)cc2c1,geom_drugs,True,batch0,-6.111059188842773,0.4387787282466888,2.00138521194458,1.2567665576934814,2.013455390930176,0.5833978652954102,1.0,0.8932783007621765,0.8571428656578064,1.0,1.91139817237854,0.0,0.0,3.09801983833313,0.9605669975280762,0.0,1.0,1.0,0.9973790049552916,5.0,16.0,2.0,1.0,0.0,0.0879399627447128,-6.111059188842773
ACPOUJIDANTYHO-UHFFFAOYSA-N,ACPOUJIDANTYHO,O=C1c2ccccc2-c2n[nH]c3cccc1c23,geom_drugs,True,batch0,-4.267263412475586,0.30994313955307,5.7932562828063965,5.995887756347656,0.9964199066162108,0.6783942580223083,0.5818965435028076,0.520400881767273,0.4117647111415863,1.0,1.8022865056991573,0.0,0.0,6.62208890914917,0.1244833394885063,0.0,0.4158445298671722,0.0,0.0,1.0,9.0,1.0,0.0,0.0,0.1647004634141922,-4.267263412475586
ADICYZCHPFSRFC-VAWYXSNFSA-N,ADICYZCHPFSRFC,O/N=C1\CCCCc2ccccc21,geom_drugs,True,batch0,-6.99071741104126,0.4553075730800628,0.1018345952033996,1.840412139892578,3.3529560565948486,0.6151111125946045,1.0,1.0,1.0,1.0,1.7721384763717651,0.0,0.0362664051353931,5.132177352905273,0.138534590601921,0.1844477653503418,0.2638780772686004,0.0,0.0,8.0,23.0,2.0,1.0,0.0,0.2836700975894928,-6.99071741104126
AIFRHYZBTHREPW-UHFFFAOYSA-N,AIFRHYZBTHREPW,c1ccc2c(c1)[nH]c1cnccc12,geom_drugs,True,batch0,-6.877946853637695,0.4487872421741485,2.346928358078003,1.851495742797852,2.423706531524658,0.5457777976989746,1.0,0.9410965442657472,1.0,1.0,1.8684659004211424,0.0,0.0476364493370056,5.481808185577393,0.7506023049354553,0.1750830113887787,0.2386119216680526,0.0,0.0,4.0,16.0,2.0,1.0,0.0,0.1179501041769981,-6.877946853637695
AJBLNDZWBXQAKI-CSKARUKUSA-N,AJBLNDZWBXQAKI,O=S1CC/C(=N\O)c2ccccc21,geom_drugs,True,batch0,-3.657772541046143,0.3339451253414154,4.614891529083252,3.735540628433227,0.9428871273994446,0.5929462313652039,0.4902817606925964,0.3469339311122894,0.4615384638309479,0.0,2.2990589141845703,0.0,0.0257682334631681,0.792075514793396,0.9356153607368468,0.1098007708787918,1.0,0.0,0.0,1.0,6.0,2.0,1.0,0.0,0.1235870644450187,-3.657772541046143
AMAMIEIWDWLEKT-UHFFFAOYSA-N,AMAMIEIWDWLEKT,Cc1cc(=O)[nH]c2cc(Cl)ccc12,geom_drugs,True,batch0,-6.27453088760376,0.3933586478233337,2.9553890228271484,2.0597524642944336,1.6123701333999634,0.5858638286590576,0.8169792294502258,0.7554835677146912,0.7692307829856873,1.0,1.8043040037155151,0.0,0.0,4.323132038116455,0.6782404184341431,0.0,0.3527052700519562,0.0,0.0,3.0,11.0,1.0,1.0,0.0,0.1387730538845062,-6.27453088760376
ANJTVLIZGCUXLD-DTWKUNHWSA-N,ANJTVLIZGCUXLD,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,geom_drugs,True,batch0,-7.345113277435303,0.51065993309021,2.074071168899536,3.3662097454071045,2.2928061485290527,0.6407741904258728,1.0,1.0,1.0,0.0,2.19236707687378,0.0,0.1509202718734741,3.53327751159668,0.6821545958518982,0.1551698297262191,1.0,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1741180419921875,-7.345113277435303
APYQRKDHRDGCBK-UHFFFAOYSA-N,APYQRKDHRDGCBK,Cc1ccc(C)c2c1[nH]c1ccccc12,geom_drugs,True,batch0,-5.936784267425537,0.3787742853164673,3.663522720336914,2.914828062057495,1.942678928375244,0.677505373954773,0.8550686836242676,0.7676295638084412,0.6666666865348816,1.0,1.6957640647888184,0.0,0.0,4.114771842956543,0.2419794648885727,0.0,0.4246584177017212,0.0,0.0,1.0,12.0,1.0,1.0,0.0,0.1388718783855438,-5.936784267425537
ARWZOMADXPOLDP-AHELAYONSA-O,ARWZOMADXPOLDP,[NH3+]C[C@@]12CCCC1C1CCC2C1,geom_drugs,True,batch0,-7.755283355712891,0.5037685036659241,0.5478891730308533,1.9878309965133667,3.310372829437256,0.6408601999282837,1.0,1.0,1.0,0.0,2.423056125640869,0.0,0.1356728971004486,3.609095811843872,0.5470268726348877,0.1414698660373687,1.0,0.0,0.0,12.0,28.0,1.0,1.0,0.0,0.1286453157663345,-7.755283355712891
ASGFYNKHTHMWKV-UHFFFAOYSA-N,ASGFYNKHTHMWKV,O=C1Nc2c(Br)cc(Br)c3cccc1c23,geom_drugs,True,batch0,-3.5266950130462646,0.2773599028587341,5.464117050170898,4.4729905128479,0.4019050598144531,0.6728315353393555,0.4383948147296905,0.3209904432296753,0.4000000059604645,1.0,1.832766890525818,0.0,0.0,2.2400381565093994,0.7196219563484192,0.0,0.417897492647171,0.0,0.0,1.0,4.0,2.0,1.0,0.0,0.125113233923912,-3.5266950130462646
AXROZUURLKMNJQ-UHFFFAOYSA-N,AXROZUURLKMNJQ,Cc1ccc2c(ccc(=S)n2C)c1,geom_drugs,True,batch0,-6.749011993408203,0.44647878408432,0.4090738594532013,1.3505005836486816,3.221125602722168,0.6282724142074585,1.0,1.0,1.0,0.0,2.242281675338745,0.0,0.0,2.066934108734131,0.6331398487091064,0.0,0.5664660334587097,0.0,0.0,4.0,22.0,1.0,1.0,0.0,0.1320452988147735,-6.749011993408203
BLOJMWLHCBDQHM-UHFFFAOYSA-N,BLOJMWLHCBDQHM,OC1CSc2nc3ccccc3n2C1,geom_drugs,True,batch0,-7.279153347015381,0.4762758016586303,2.480705976486206,1.821455717086792,2.071303367614746,0.62520432472229,1.0,0.7716982960700989,0.7857142686843872,2.0,1.871768832206726,0.0,0.1090651825070381,2.6605656147003174,0.6781871914863586,0.1172951087355613,0.9161835312843324,0.0,0.0,8.0,15.0,2.0,1.0,0.0,0.0730696991086006,-7.279153347015381
BNJARXOEVLYKDN-UHFFFAOYSA-N,BNJARXOEVLYKDN,NC(=S)Nc1cc(Cl)cc(Cl)c1,geom_drugs,True,batch0,-5.01323127746582,0.3522445857524872,3.966909408569336,3.058033943176269,1.013887643814087,0.5952975153923035,0.6093713641166687,0.3209904432296753,0.5833333134651184,0.0,2.172847032546997,0.0,0.0,1.4811955690383911,0.98691725730896,0.0,0.5750166773796082,1.0,0.7652913928031921,5.0,5.0,2.0,2.0,0.0,0.1394177824258804,-5.01323127746582
BUJSJOGOWFOHMS-UHFFFAOYSA-N,BUJSJOGOWFOHMS,CN1CN(C)c2cccc3cccc1c23,geom_drugs,True,batch0,-3.248821496963501,0.2710180878639221,6.0833048820495605,6.643491268157959,1.3703609704971311,0.6834695339202881,0.3988208770751953,0.3988208770751953,0.2666666805744171,0.0,2.3807907104492188,0.0,0.0,8.597075462341309,0.0075596743263304,0.0,0.3032843470573425,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.1424324065446853,-3.248821496963501
BXYPGICASMVMLQ-UHFFFAOYSA-N,BXYPGICASMVMLQ,S=c1[nH]c2ccc3ccccc3c2[nH]1,geom_drugs,True,batch0,-6.955498218536377,0.4297771751880646,1.7981150150299072,3.174457550048828,2.2443783283233643,0.6070824265480042,1.0,0.9670400023460388,0.9285714030265808,2.0,1.880947232246399,0.0,0.0,4.754047870635986,0.3727086782455444,0.0,0.4976520538330078,0.0,0.0,5.0,17.0,2.0,1.0,0.0,0.1543937027454376,-6.955498218536377
CFRFHWQYWJMEJN-UHFFFAOYSA-N,CFRFHWQYWJMEJN,Nc1ccc2c(c1)Cc1ccccc1-2,geom_drugs,True,batch0,-6.962566375732422,0.448341965675354,0.776669442653656,2.292164087295532,3.266916275024414,0.6193548440933228,1.0,1.0,1.0,0.0,2.361940383911133,0.0,0.0,3.948272228240967,0.4061116278171539,0.0,0.1521356254816055,0.0,0.0,5.0,21.0,1.0,1.0,0.0,0.1495675444602966,-6.962566375732422
CIMLWLBBMAKGIU-UHFFFAOYSA-O,CIMLWLBBMAKGIU,CCN1CCC2(CC[NH2+]C2)C1,geom_drugs,True,batch0,-6.84716272354126,0.5034279823303223,0.4749878048896789,1.32663893699646,3.0244393348693848,0.6054193377494812,1.0,1.0,1.0,1.0,1.8005436658859253,0.0,0.1412409991025924,2.576639413833618,0.0768179967999458,0.1556503772735595,0.185352012515068,1.0,0.4206680953502655,7.0,26.0,2.0,2.0,0.0,0.1614198684692382,-6.84716272354126
CNUIUCCFNNKAKQ-UHFFFAOYSA-N,CNUIUCCFNNKAKQ,O=C1c2ccccc2NC2CCCCC12,geom_drugs,True,batch0,-6.881711483001709,0.4149770140647888,0.8633869290351868,2.400949478149414,3.1727752685546875,0.6930752396583557,1.0,1.0,1.0,0.0,2.2360854148864746,0.0,0.0,3.2847909927368164,0.0,0.0,0.3289297223091125,0.0,0.0,7.0,26.0,2.0,1.0,0.0,0.1613606810569763,-6.881711483001709
CRNNFEKVPRFZKJ-UHFFFAOYSA-N,CRNNFEKVPRFZKJ,ON=C1c2ccccc2-c2ccccc21,geom_drugs,True,batch0,-4.320481300354004,0.3729354739189148,4.306834697723389,3.526164531707764,1.6678757667541504,0.6340358257293701,0.6938678622245789,0.6938678622245789,0.5333333611488342,0.0,2.388671875,0.0,0.0101142432540655,6.603874206542969,0.5233195424079895,0.1831919699907302,0.2674216628074646,0.0,0.0,2.0,12.0,0.0,0.0,0.0,0.1299044340848922,-4.320481300354004
CSYLYUAMXUGIFE-UHFFFAOYSA-N,CSYLYUAMXUGIFE,Cn1c(=S)n(C)c2ccccc21,geom_drugs,True,batch0,-5.115563869476318,0.3644986152648926,3.7176883220672607,2.8159971237182617,1.5984669923782349,0.5746523141860962,0.669335663318634,0.5463443398475647,0.6666666865348816,0.0,2.2175683975219727,0.0,0.0,4.541845798492432,0.6523899435997009,0.0,0.4328821301460266,0.0,0.0,2.0,10.0,2.0,2.0,0.0,0.2396328896284103,-5.115563869476318
CTQMJYWDVABFRZ-UHFFFAOYSA-N,CTQMJYWDVABFRZ,Oc1ccc(Cl)c2cccnc12,geom_drugs,True,batch0,-4.829033374786377,0.3107399940490722,4.104751110076904,3.199151039123535,1.577782392501831,0.5229247212409973,0.5818965435028076,0.520400881767273,0.5833333134651184,1.0,1.70264995098114,0.0,0.0,5.055697917938232,0.3497923016548157,0.0,0.4497725665569305,0.0,0.0,0.0,9.0,1.0,1.0,0.0,0.1308612525463104,-4.829033374786377
DBTMWGYRMRRCRG-UHFFFAOYSA-N,DBTMWGYRMRRCRG,CC(=O)n1cc(CO)c2ccccc21,geom_drugs,True,batch0,-4.897132396697998,0.3237444162368774,4.725174903869629,5.287520885467529,1.4733903408050537,0.6253763437271118,0.5463443398475647,0.5463443398475647,0.4285714328289032,1.0,1.885764956474304,0.0,0.0,7.026536464691162,0.1667693555355072,0.0,0.6552609205245972,0.0,0.0,0.0,10.0,0.0,0.0,0.0,0.1520719528198242,-4.897132396697998
DDPQKZFRVMYIQG-UHFFFAOYSA-N,DDPQKZFRVMYIQG,S=c1[nH]c2cc3ccccc3cc2[nH]1,geom_drugs,True,batch0,-7.989750385284424,0.429703414440155,0.5233685970306396,1.659462809562683,3.2281386852264404,0.6081720590591431,1.0,0.9670400023460388,0.9285714030265808,2.0,1.9117698669433592,0.0,0.0,2.914683103561402,0.6214349865913391,0.0,0.3911455273628235,1.0,0.9997591376304626,6.0,17.0,2.0,2.0,0.0,0.2444816082715988,-7.989750385284424
DELOXTZBUOKDFV-UHFFFAOYSA-O,DELOXTZBUOKDFV,CC1=CC=C[NH+]2CC(O)CN=C12,geom_drugs,True,batch0,-7.009691715240479,0.4768029451370239,0.6539133787155151,1.2595866918563845,2.8532865047454834,0.568143367767334,1.0,0.949233889579773,1.0,0.0,2.296382665634156,0.0,0.0694730579853057,3.546197414398194,0.0,0.1431723833084106,0.1323941648006439,0.0,0.0,8.0,19.0,3.0,1.0,0.0,0.1582082659006118,-7.009691715240479
DFGAHPGOXCAQBB-UHFFFAOYSA-N,DFGAHPGOXCAQBB,O=c1[nH]c2cccnc2c2ccsc12,geom_drugs,True,batch0,-6.615230083465576,0.4385457634925842,1.7527474164962769,1.666895627975464,2.691536903381348,0.581878125667572,1.0,0.7157426476478577,0.9285714030265808,1.0,2.0780351161956787,0.0,0.0,1.6446648836135864,0.5718960762023926,0.0,1.0,0.0,0.0,4.0,10.0,3.0,1.0,0.0,0.1555122882127761,-6.615230083465576
DHYPYHUCGZMJCS-UHFFFAOYSA-O,DHYPYHUCGZMJCS,C1=C(c2ccco2)[NH+]2CCN=C2S1,geom_drugs,True,batch0,-5.3642683029174805,0.4390643239021301,2.867896795272827,3.511983633041382,1.7840032577514648,0.5826523303985596,0.9507184028625488,0.7457547783851624,0.8461538553237915,0.0,2.247189521789551,0.0,0.00603953236714,6.201816082000732,0.2259426414966583,0.1149156913161277,0.2935996949672699,0.0,0.0,3.0,14.0,2.0,1.0,0.0,0.1252921968698501,-5.3642683029174805
DKNWSYNQZKUICI-UHFFFAOYSA-O,DKNWSYNQZKUICI,[NH3+]C12CC3CC(CC(C3)C1)C2,geom_drugs,True,batch0,-7.6413726806640625,0.5130390524864197,0.377385675907135,2.056735038757324,3.2004544734954834,0.5750250816345215,1.0,1.0,1.0,0.0,2.3571996688842773,0.0,0.1462047398090362,3.291687250137329,0.5718128085136414,0.1465123295783996,1.0,0.0,0.0,10.0,25.0,1.0,1.0,0.0,0.1559891104698181,-7.6413726806640625
DNGYUVWGPVXTCR-UHFFFAOYSA-N,DNGYUVWGPVXTCR,O=c1c2ccccc2[nH]c2ccc(F)cc12,geom_drugs,True,batch0,-6.721029281616211,0.4401220977306366,0.42014279961586,1.5342020988464355,3.0168793201446533,0.6477419137954712,1.0,1.0,1.0,0.0,2.162884473800659,0.0,0.0,1.4032361507415771,0.6371772885322571,0.0,1.0,0.0,0.0,5.0,21.0,2.0,1.0,0.0,0.126940831542015,-6.721029281616211
DTGKSKDOIYIVQL-QXFUBDJGSA-N,DTGKSKDOIYIVQL,CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2,geom_drugs,True,batch0,-7.434894561767578,0.4399516880512237,0.1709891110658645,1.7594128847122192,3.345320463180542,0.596702516078949,1.0,1.0,1.0,1.0,1.998658299446106,0.0,0.0,1.774109959602356,0.9588285684585572,0.0,0.42587810754776,1.0,0.9892141222953796,11.0,26.0,1.0,1.0,0.0,0.1357363015413284,-7.434894561767578
DTGKSKDOIYIVQL-SHTILUHOSA-N,DTGKSKDOIYIVQL,CC1(C)[C@@H]2CC[C@@]1(C)C(O)C2,geom_drugs,True,batch0,-7.414961814880371,0.4399581551551819,0.6249387264251709,1.2738053798675537,2.8851656913757324,0.5969318747520447,1.0,1.0,1.0,1.0,1.862654447555542,0.0,0.0,2.801556348800659,0.8065481781959534,0.0,0.2868626415729522,0.0,0.0,13.0,27.0,1.0,1.0,0.0,0.1393598467111587,-7.414961814880371
FECQXVPRUCCUIL-UHFFFAOYSA-N,FECQXVPRUCCUIL,Nc1nc2c(ccc3ccccc32)s1,geom_drugs,True,batch0,-7.130977153778076,0.4396468698978424,1.1085106134414673,1.1337021589279177,3.014894485473633,0.6089175343513489,1.0,0.9670400023460388,0.9285714030265808,1.0,1.753415822982788,0.0,0.0,3.338951826095581,0.5474948287010193,0.0,0.4779275059700012,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1684175580739975,-7.130977153778076
FFYZMBQLAYDJIG-UHFFFAOYSA-N,FFYZMBQLAYDJIG,Nc1ccc2oc3ccccc3c2c1,geom_drugs,True,batch0,-7.538652896881104,0.4397587776184082,0.9991820454597472,2.4864933490753174,3.109257459640503,0.5926308035850525,1.0,1.0,0.9285714030265808,1.0,1.9880577325820925,0.0,0.0,5.664896965026856,0.0,0.0,0.673281729221344,0.0,0.0,5.0,18.0,1.0,2.0,0.0,0.1539400964975357,-7.538652896881104
FGEFZWAZRNQNCU-UHFFFAOYSA-N,FGEFZWAZRNQNCU,Cc1c(O)c(=O)c2ccccc2n1C,geom_drugs,True,batch0,-6.973350524902344,0.4481094181537628,0.9013819098472596,1.349021315574646,3.121074914932251,0.6206738352775574,1.0,1.0,1.0,0.0,2.3002853393554688,0.0,0.0,3.2769126892089844,0.520139217376709,0.0,0.2501628398895263,0.0,0.0,6.0,20.0,3.0,2.0,0.0,0.2507475018501282,-6.973350524902344
FIEMUQAFRGRNQT-UHFFFAOYSA-N,FIEMUQAFRGRNQT,Cc1cc(=S)c2cccc(C)c2[nH]1,geom_drugs,True,batch0,-5.672901630401611,0.4322671294212341,2.965031147003174,2.234150648117065,1.845201849937439,0.6256917715072632,0.9807174205780028,0.8932783007621765,0.8461538553237915,1.0,1.9536466598510744,0.0,0.0,3.3536455631256104,0.5433551669120789,0.0,0.5775721669197083,0.0,0.0,4.0,14.0,1.0,1.0,0.0,0.2025820016860962,-5.672901630401611
FIMXSEMBHGTNKT-RZVDLVGDSA-N,FIMXSEMBHGTNKT,CN1[C@@H]2C[C@@H](O)C[C@H]1[C@@H]1O[C@@H]12,geom_drugs,True,batch0,-6.679367065429688,0.4713385999202728,0.0563280396163463,1.7101067304611206,3.4180126190185547,0.5261075496673584,1.0,0.9014156460762024,1.0,1.0,1.9900600910186768,0.0,0.1204249858856201,2.767760992050171,0.6490909457206726,0.1261831820011139,1.0,1.0,0.523260235786438,8.0,20.0,3.0,3.0,0.0,0.112184002995491,-6.679367065429688
FPJQYYCGLQSBMU-UHFFFAOYSA-O,FPJQYYCGLQSBMU,c1ccc2c(c1)c1c3n2CC[NH2+]C3CCC1,geom_drugs,True,batch0,-5.358222484588623,0.3469451367855072,4.265608310699463,4.8607940673828125,1.5732343196868896,0.7380645275115967,0.8550686836242676,0.7935730814933777,0.625,0.0,2.2565033435821533,0.0,0.0049783545546233,6.909164905548096,0.4230920076370239,0.1551783978939056,1.0,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.2199064344167709,-5.358222484588623
FPQLXWGSGNEDCF-UHFFFAOYSA-N,FPQLXWGSGNEDCF,c1ccc2c(c1)[nH]c1c3ccccc3sc21,geom_drugs,True,batch0,-6.808870792388916,0.4197484850883484,1.4407719373703003,1.292866826057434,2.7495334148406982,0.6859068274497986,1.0,1.0,0.9375,0.0,2.184486150741577,0.0,0.0,2.608815908432007,0.602360725402832,0.0,0.4099490642547607,1.0,0.3257023394107818,6.0,17.0,1.0,1.0,0.0,0.172627717256546,-6.808870792388916
FQJZPYXGPYJJIH-UHFFFAOYSA-N,FQJZPYXGPYJJIH,Oc1ccc2ccccc2c1Br,geom_drugs,True,batch0,-6.239299774169922,0.4415726363658905,1.4521946907043457,2.908303737640381,2.996815919876098,0.555985689163208,1.0,0.9962564706802368,1.0,0.0,2.3027350902557373,0.0,0.0,2.8195624351501465,0.3586719930171966,0.0,0.206699401140213,0.0,0.0,4.0,17.0,1.0,1.0,0.0,0.1748586446046829,-6.239299774169922
FQKLIBNGRKRDCL-UHFFFAOYSA-N,FQKLIBNGRKRDCL,Cc1cc(=S)c2ccccc2[nH]1,geom_drugs,True,batch0,-5.5869340896606445,0.3806905150413513,3.4504427909851074,2.6779046058654785,1.6070266962051392,0.567512571811676,0.7813069820404053,0.6938678622245789,0.75,1.0,1.7440781593322754,0.0,0.0,3.897263288497925,0.5156291127204895,0.0,0.5797029733657837,0.0,0.0,1.0,11.0,1.0,1.0,0.0,0.1425979733467102,-5.5869340896606445
FYLTVHCMIYGVPZ-UHFFFAOYSA-N,FYLTVHCMIYGVPZ,O=C1CC(=O)CC(c2ccco2)C1,geom_drugs,True,batch0,-5.737053871154785,0.4477778375148773,0.8191495537757874,1.330286979675293,2.883507251739502,0.5775770545005798,1.0,0.9711086750030518,1.0,0.0,2.244943618774414,0.0,0.0,4.757287979125977,0.0599484704434871,0.0,0.1098379641771316,0.0,0.0,5.0,19.0,3.0,2.0,0.0,0.1629408001899719,-5.737053871154785
FZEYVTFCMJSGMP-UHFFFAOYSA-N,FZEYVTFCMJSGMP,O=c1c2ccccc2[nH]c2ccccc12,geom_drugs,True,batch0,-6.741838455200195,0.446093887090683,0.3853155076503753,1.389671802520752,3.2695233821868896,0.6297920942306519,1.0,1.0,1.0,0.0,2.32040810585022,0.0,0.0,2.233473539352417,0.0095428479835391,0.0,0.6720783710479736,0.0,0.0,3.0,20.0,2.0,1.0,0.0,0.1386885941028595,-6.741838455200195
GEABITRRZOHARP-UHFFFAOYSA-O,GEABITRRZOHARP,[NH3+]c1ccc(Br)c2cccnc12,geom_drugs,True,batch0,-4.370947360992432,0.3332500457763672,4.204517364501953,3.304370880126953,1.629056453704834,0.562637984752655,0.5974355936050415,0.5974355936050415,0.5833333134651184,1.0,1.901065826416016,0.0,0.0,4.846326351165772,0.6039610505104065,0.0,0.3605576455593109,0.0,0.0,2.0,9.0,0.0,1.0,0.0,0.163874939084053,-4.370947360992432
GHQCIALFYKYZGS-UHFFFAOYSA-O,GHQCIALFYKYZGS,[NH3+]c1ccc2c(c1)oc1ccccc12,geom_drugs,True,batch0,-7.139513969421387,0.449984073638916,1.1690757274627686,1.1128575801849363,2.924139499664306,0.6018924713134766,1.0,1.0,1.0,0.0,2.1699090003967285,0.0,0.0,4.897127628326416,0.0,0.0,0.4980250000953674,0.0,0.0,1.0,17.0,2.0,2.0,0.0,0.164105087518692,-7.139513969421387
GMSZNXUWXJEGNT-YIZRAAEISA-N,GMSZNXUWXJEGNT,C[C@H]1CC[C@H]2NCCN[C@H]2C1,geom_drugs,True,batch0,-7.2434163093566895,0.4855341911315918,1.464967131614685,1.3184089660644531,2.7280545234680176,0.5930035710334778,1.0,1.0,1.0,2.0,1.801998853683472,0.0,0.123892530798912,4.03135871887207,0.2042264193296432,0.1472605913877487,0.0814851447939872,1.0,0.9630375504493712,12.0,25.0,2.0,2.0,0.0,0.1369584053754806,-7.2434163093566895
GPTXWRGISTZRIO-UHFFFAOYSA-N,GPTXWRGISTZRIO,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,geom_drugs,True,batch0,-4.463851451873779,0.3606195449829101,3.9382615089416495,3.071620225906372,1.842210054397583,0.6378494501113892,0.7075452208518982,0.6460495591163635,0.5714285969734192,1.0,1.6869654655456543,0.0,0.0,5.073243141174316,0.3378006219863891,0.0,0.3234558999538421,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.1154825016856193,-4.463851451873779
GQCBKKJNNAUWNC-UHFFFAOYSA-N,GQCBKKJNNAUWNC,CC1CC(=S)Nc2ccccc2S1,geom_drugs,True,batch0,-6.253829479217529,0.4385536611080169,1.788558006286621,3.288449048995972,2.455604076385498,0.6514981985092163,1.0,0.8454599976539612,0.9230769276618958,0.0,2.151327848434448,0.0,0.0,4.825307846069336,0.07646294683218,0.0,0.389721930027008,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.2033339440822601,-6.253829479217529
GQUFSGXAEOXQJC-UHFFFAOYSA-N,GQUFSGXAEOXQJC,Cc1ccc2c(C)ccc(O)c2n1,geom_drugs,True,batch0,-5.584172248840332,0.3661896884441376,3.753824472427368,3.000690221786499,1.9072774648666384,0.5874695181846619,0.7075452208518982,0.6460495591163635,0.6153846383094788,1.0,1.6964788436889648,0.0,0.0,5.0477399826049805,0.342564195394516,0.0,0.4295530021190643,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.1570693850517273,-5.584172248840332
GRSQZGQYBQLHAW-UHFFFAOYSA-O,GRSQZGQYBQLHAW,CC1=CC(C)=[NH+]c2ccccc2N1,geom_drugs,True,batch0,-5.822596073150635,0.4245954155921936,2.495142698287964,3.369490623474121,1.939113020896912,0.6152544617652893,0.942507803440094,0.7935730814933777,0.8461538553237915,1.0,1.978413820266724,0.0,0.0,3.58697247505188,0.5318379402160645,0.0,1.0,0.0,0.0,5.0,14.0,2.0,2.0,0.0,0.2244575321674347,-5.822596073150635
GRWFGVWFFZKLTI-IUCAKERBSA-N,GRWFGVWFFZKLTI,CC1=CC[C@H]2C[C@@H]1C2(C)C,geom_drugs,True,batch0,-6.64602518081665,0.4397840201854706,0.5473214387893677,2.080916404724121,3.1269731521606445,0.5514265298843384,1.0,1.0,1.0,0.0,2.4070749282836914,0.0,0.0,1.0970802307128906,0.928391933441162,0.0,1.0,0.0,0.0,11.0,26.0,0.0,0.0,0.0,0.1625535041093826,-6.64602518081665
GWTHLYJSIHTVPG-UHFFFAOYSA-N,GWTHLYJSIHTVPG,NC1=CC(=O)c2cccc3cccc1c23,geom_drugs,True,batch0,-4.512659072875977,0.25576913356781,5.780415058135986,4.501205921173096,0.4286786019802093,0.6269247531890869,0.2731721699237823,0.2731721699237823,0.2000000029802322,1.0,1.846325159072876,0.0,0.0014938614331185,7.515194416046143,0.8832916617393494,0.1570540368556976,0.6343587636947632,0.0,0.0,1.0,5.0,0.0,1.0,0.0,0.1103811562061309,-4.512659072875977
HDVAWXXJVMJBAR-UHFFFAOYSA-N,HDVAWXXJVMJBAR,OCC1CCCN2CCCCC12,geom_drugs,True,batch0,-6.380749702453613,0.4755686521530151,1.3378568887710571,2.7570040225982666,2.9278485774993896,0.6393691897392273,1.0,1.0,1.0,1.0,1.9105843305587769,0.0,0.0940887928009033,4.054572105407715,0.0,0.1129349768161773,0.3434721827507019,1.0,0.982825517654419,9.0,25.0,2.0,2.0,0.0,0.1743512749671936,-6.380749702453613
HJNYIVDDKKNWJH-UHFFFAOYSA-O,HJNYIVDDKKNWJH,N=C1CCC[NH+]1c1ccccc1O,geom_drugs,True,batch0,-6.828740119934082,0.4819368124008178,0.7715687155723572,2.2046315670013428,3.0331063270568848,0.6080573201179504,1.0,0.9970521926879884,1.0,0.0,2.191569328308105,0.0,0.0716114193201065,4.047669410705566,0.2903429567813873,0.1714064478874206,0.8311362862586975,0.0,0.0,4.0,19.0,3.0,1.0,0.0,0.1696636378765106,-6.828740119934082
HJXMORWPPSSVMF-UHFFFAOYSA-N,HJXMORWPPSSVMF,CC1=Nc2cccc3cccc(c23)N1,geom_drugs,True,batch0,-4.169959545135498,0.3200910985469818,4.905120372772217,3.962378025054931,0.929056704044342,0.6014336943626404,0.520400881767273,0.520400881767273,0.4285714328289032,1.0,1.804421067237854,0.0,0.0,4.372429370880127,0.5779914259910583,0.0,0.535813570022583,0.0,0.0,1.0,9.0,0.0,1.0,0.0,0.1573517769575119,-4.169959545135498
HKNIUAPFBJQFIX-LDWIPMOCSA-N,HKNIUAPFBJQFIX,C[C@@H]1C[C@H](O)c2cc(Cl)ccc2N1,geom_drugs,True,batch0,-7.111911296844482,0.4366536140441894,0.8158128261566162,1.3075882196426392,3.191622018814087,0.6275555491447449,1.0,1.0,1.0,1.0,1.955058217048645,0.0,0.0,3.1560983657836914,0.5768962502479553,0.0,0.3102707266807556,1.0,0.3623486161231994,8.0,18.0,2.0,2.0,0.0,0.2364366501569748,-7.111911296844482
HMDZEAHDWNDDRP-UHFFFAOYSA-N,HMDZEAHDWNDDRP,Cc1c(C)n2c3c(cccc13)CC2,geom_drugs,True,batch0,-6.429891586303711,0.4499723315238952,0.9852901697158812,2.47714638710022,3.0439586639404297,0.6024945974349976,1.0,1.0,1.0,0.0,2.303523540496826,0.0,0.0,2.7454257011413574,0.5563178062438965,0.0,0.2787535488605499,0.0,0.0,7.0,23.0,1.0,1.0,0.0,0.332979679107666,-6.429891586303711
HPMRFMKYPGXPEP-UHFFFAOYSA-O,HPMRFMKYPGXPEP,c1ccc2c(c1)OCC(C1=NCC[NH2+]1)O2,geom_drugs,True,batch0,-6.802922248840332,0.4731138348579407,1.5349692106246948,3.1713240146636963,2.5123450756073,0.6654623746871948,1.0,0.8454599976539612,0.8666666746139526,1.0,2.058614015579224,0.0,0.1139576733112335,4.570555210113525,0.3174507915973663,0.1822596937417984,0.7185600996017456,0.0,0.0,4.0,16.0,4.0,2.0,0.0,0.1918239295482635,-6.802922248840332
HQHADPUCJMHALM-UHFFFAOYSA-N,HQHADPUCJMHALM,Nc1cc2ccncc2c2ccccc12,geom_drugs,True,batch0,-5.7583842277526855,0.4355554282665252,3.445332288742065,2.614445447921753,1.963934063911438,0.6413189768791199,0.8550686836242676,0.7676295638084412,0.6666666865348816,1.0,1.839193105697632,0.0,0.0871865004301071,1.532658934593201,0.9465169310569764,0.1746975183486938,1.0,0.0,0.0,3.0,12.0,1.0,1.0,0.0,0.1896129101514816,-5.7583842277526855
HQMPUWYVYYFFSK-UHFFFAOYSA-N,HQMPUWYVYYFFSK,CN1CCc2c1nc1ccccc1c2N,geom_drugs,True,batch0,-6.363381385803223,0.4439232349395752,3.509582996368408,4.224857330322266,1.6097770929336548,0.66973477602005,0.942507803440094,0.7676295638084412,0.7333333492279053,1.0,1.8321748971939087,0.0,0.0861832723021507,4.579395294189453,0.3105252385139465,0.138678565621376,1.0,0.0,0.0,1.0,13.0,2.0,1.0,0.0,0.1680272221565246,-6.363381385803223
HSIYJKUTMUOWPE-UHFFFAOYSA-N,HSIYJKUTMUOWPE,Nc1ccc2c(c1)sc1ccccc12,geom_drugs,True,batch0,-7.055679798126221,0.44727823138237,0.3601203560829162,1.4150415658950806,3.2615280151367188,0.6248315572738647,1.0,1.0,1.0,0.0,2.242918968200684,0.0,0.0,4.653198719024658,0.4337941110134125,0.0,0.695320725440979,0.0,0.0,3.0,18.0,1.0,1.0,0.0,0.1427056789398193,-7.055679798126221
HVAIRLQMYATCKN-UHFFFAOYSA-N,HVAIRLQMYATCKN,NC(=S)N1CCCc2ccccc21,geom_drugs,True,batch0,-5.298784732818604,0.3382160067558288,4.104133605957031,3.191038131713867,1.1522133350372314,0.6291612982749939,0.6078400015830994,0.5463443398475647,0.5384615659713745,1.0,2.0691843032836914,0.0,0.0,4.937110424041748,0.6648638248443604,0.0,0.646525502204895,0.0,0.0,2.0,10.0,1.0,2.0,0.0,0.1235712096095085,-5.298784732818604
IDKGGDCCFSDICC-UHFFFAOYSA-N,IDKGGDCCFSDICC,Cc1cc(=S)[nH]c2c(C)cccc12,geom_drugs,True,batch0,-5.934309482574463,0.4326717853546142,2.9371399879455566,2.114316701889038,1.790367841720581,0.6238279342651367,0.9807174205780028,0.8932783007621765,0.8461538553237915,1.0,2.0980021953582764,0.0,0.0,3.317220687866211,0.640060544013977,0.0,0.5718292593955994,0.0,0.0,2.0,13.0,1.0,1.0,0.0,0.2710736095905304,-5.934309482574463
IHANDTHWZGLKJW-UHFFFAOYSA-N,IHANDTHWZGLKJW,COc1cccc2c(O)cc(=O)n(C)c12,geom_drugs,True,batch0,-3.1581382751464844,0.2941887974739074,5.504940986633301,4.45607328414917,0.5532993674278259,0.6525304913520813,0.4643382728099823,0.3469339311122894,0.4000000059604645,1.0,2.0781705379486084,0.0,0.0,5.481879234313965,0.4065408706665039,0.0,0.5550567507743835,0.0,0.0,1.0,5.0,2.0,2.0,0.0,0.1747006624937057,-3.1581382751464844
IHFYJLOOWUDKMZ-UHFFFAOYSA-N,IHFYJLOOWUDKMZ,O=C1CCNc2c(Cl)cc(Cl)cc21,geom_drugs,True,batch0,-5.431384086608887,0.4499863982200622,2.477101802825928,3.8367323875427246,2.506491184234619,0.6017491221427917,1.0,0.8811323046684265,0.9230769276618958,0.0,2.2488837242126465,0.0,0.0,1.7700157165527344,0.2573816776275635,0.0,0.5877286195755005,0.0,0.0,1.0,15.0,2.0,1.0,0.0,0.1292029023170471,-5.431384086608887
IHRVQEMNSFVBBD-UHFFFAOYSA-N,IHRVQEMNSFVBBD,CC1CSc2ccccc2NC1=S,geom_drugs,True,batch0,-6.3656816482543945,0.4379019737243652,0.295915424823761,1.5477759838104248,3.3549036979675293,0.6529892683029175,1.0,0.9970521926879884,1.0,0.0,2.427384376525879,0.0,0.0,2.0946507453918457,0.8318312168121338,0.0,1.0,0.0,0.0,8.0,20.0,1.0,1.0,0.0,0.2139406055212021,-6.3656816482543945
IYYZUPMFVPLQIF-UHFFFAOYSA-N,IYYZUPMFVPLQIF,c1ccc2c(c1)sc1ccccc12,geom_drugs,True,batch0,-7.118398666381836,0.4485088288784027,0.6635769009590149,1.2480518817901611,3.1091854572296143,0.5816487669944763,1.0,1.0,1.0,0.0,2.244046449661255,0.0,0.0,4.156861305236816,0.0,0.0,0.4126942157745361,0.0,0.0,3.0,19.0,0.0,0.0,0.0,0.1680852472782135,-7.118398666381836
IZAIOGMVPVWOKY-UHFFFAOYSA-N,IZAIOGMVPVWOKY,c1ccc2c(c1)NCC1CCCN21,geom_drugs,True,batch0,-7.1169915199279785,0.4494949579238891,1.4152464866638184,1.010478377342224,2.685587167739868,0.6106666922569275,1.0,1.0,1.0,0.0,2.1471481323242188,0.0,0.0,2.949732542037964,0.4786027669906616,0.0,0.1484549194574356,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.1652748882770538,-7.1169915199279785
JAALLZGVBSLANN-UHFFFAOYSA-N,JAALLZGVBSLANN,c1ccc2c(c1)Nc1ccncc1S2,geom_drugs,True,batch0,-6.614486217498779,0.4495243430137634,0.6241016387939453,2.1619763374328613,3.326162338256836,0.6103512644767761,1.0,0.9929835200309752,1.0,0.0,2.1643474102020264,0.0,0.0,3.7360568046569824,0.2796146273612976,0.0,1.0,0.0,0.0,4.0,18.0,2.0,1.0,0.0,0.1028695255517959,-6.614486217498779
JDZUYRYEDVEBQS-UHFFFAOYSA-N,JDZUYRYEDVEBQS,Cc1ccc2sc(C)[n+](CCO)c2c1,geom_drugs,True,batch0,-5.774394989013672,0.3810195326805115,3.525278329849243,4.672536373138428,2.401525497436523,0.689605712890625,0.8948096632957458,0.7457547783851624,0.7142857313156128,1.0,1.6804455518722534,0.0,0.0,5.458349704742432,0.3091609179973602,0.0,1.0,0.0,0.0,3.0,13.0,1.0,0.0,0.0,0.1419778019189834,-5.774394989013672
JEUAWMJVEYFVNJ-UHFFFAOYSA-N,JEUAWMJVEYFVNJ,Nc1ccc2c3c(cccc13)CC2,geom_drugs,True,batch0,-4.168115139007568,0.2029512822628021,5.595736503601074,4.847188472747803,0.7522221803665161,0.5788673758506775,0.0997052192687988,0.0737617462873458,0.0769230797886848,2.0,1.933803915977478,0.0,0.0,3.494592905044556,0.9042476415634156,0.0,1.0,1.0,0.9978204369544984,4.0,1.0,0.0,1.0,0.0,0.1303004175424575,-4.168115139007568
JJDNZPROOPECEV-UHFFFAOYSA-N,JJDNZPROOPECEV,Fc1ccc2[nH]c3c(Cl)ncnc3c2c1,geom_drugs,True,batch0,-6.129818916320801,0.4499447345733642,1.968581199645996,1.468612790107727,2.550986766815185,0.6035268902778625,1.0,0.8661187291145325,0.9333333373069764,0.0,2.182836532592773,0.0,0.0,3.541059732437134,0.3470102846622467,0.0,0.2584829032421112,0.0,0.0,2.0,14.0,3.0,1.0,0.0,0.1421899795532226,-6.129818916320801
JKYWLAHAGCBMLE-UHFFFAOYSA-N,JKYWLAHAGCBMLE,CC12CCCCC1N(O)CN2O,geom_drugs,True,batch0,-7.866576194763184,0.4299343824386596,0.766286313533783,2.3314151763916016,3.199262857437134,0.6038423180580139,1.0,0.953302562236786,1.0,2.0,1.8656182289123533,0.0,0.0,3.370276689529419,0.5998431444168091,0.0,0.4770479798316955,0.0,0.0,7.0,22.0,4.0,2.0,0.0,0.1630424261093139,-7.866576194763184
JLYXXMFPNIAWKQ-GNIYUCBRSA-N,JLYXXMFPNIAWKQ,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,geom_drugs,True,batch0,-5.236134052276611,0.4108902215957641,0.7720743417739868,2.1784873008728027,3.0947508811950684,0.69895339012146,1.0,1.0,1.0,0.0,2.348670721054077,0.0,0.0,3.020418405532837,0.5553442239761353,0.0,0.959356427192688,0.0,0.0,6.0,17.0,0.0,0.0,0.0,0.3469159007072449,-5.236134052276611
JLYXXMFPNIAWKQ-UHFFFAOYSA-N,JLYXXMFPNIAWKQ,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,geom_drugs,True,batch0,-2.690293312072754,0.273549884557724,5.517502784729004,4.4637322425842285,1.1455193758010864,0.6981218457221985,0.4482906460762024,0.4482906460762024,0.4166666567325592,0.0,2.3936071395874023,0.0,0.0,3.756401777267456,0.6533688902854919,0.0,0.877415120601654,0.0,0.0,2.0,7.0,0.0,0.0,0.0,0.158540740609169,-2.690293312072754
JQSHBVHOMNKWFT-DTORHVGOSA-N,Varenicline,c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1,labeled,True,batch0,-7.49889612197876,0.4799818694591522,1.7101346254348757,1.2382019758224487,2.5575997829437256,0.6929032206535339,1.0,1.0,0.9375,0.0,2.129392147064209,0.0,0.1441944539546966,3.720959901809693,0.8888275027275085,0.154317557811737,1.0,1.0,0.9341307282447816,6.0,19.0,3.0,1.0,0.0,0.1751768887042999,-7.49889612197876
JWPGJSVJDAJRLW-UHFFFAOYSA-O,JWPGJSVJDAJRLW,N=C(N)[NH+]1CCc2ccccc2C1,geom_drugs,True,batch0,-7.051324844360352,0.4454138576984405,0.7986814975738525,2.347250461578369,3.022113084793091,0.6178064346313477,1.0,0.9970521926879884,1.0,1.0,2.092599868774414,0.0,0.0151513237506151,4.36312198638916,0.2982020676136017,0.0424976274371147,0.755588948726654,0.0,0.0,5.0,20.0,3.0,0.0,0.0,0.1407862156629562,-7.051324844360352
JWUXJYZVKZKLTJ-UHFFFAOYSA-N,JWUXJYZVKZKLTJ,CC1(C)CC(=O)CC(C)(C)N1,geom_drugs,True,batch0,-6.61867618560791,0.4574669301509857,1.246077537536621,1.279028296470642,2.7975499629974365,0.5965878367424011,1.0,1.0,1.0,1.0,2.0915682315826416,0.0,0.0389303639531135,1.1673340797424316,0.9549452662467957,0.1093667820096015,1.0,1.0,0.3087143301963806,12.0,25.0,2.0,1.0,0.0,0.1395090818405151,-6.61867618560791
JXLYPMVAAWZRRJ-UHFFFAOYSA-N,JXLYPMVAAWZRRJ,Oc1ccc2c(ccc3[nH]cnc32)c1,geom_drugs,True,batch0,-6.893496036529541,0.4375044107437134,1.2006661891937256,0.9229058027267456,2.600973606109619,0.5762293934822083,1.0,0.9670400023460388,1.0,1.0,1.9377332925796509,0.0,0.0,4.65320348739624,0.0,0.0,0.4584687352180481,0.0,0.0,2.0,17.0,3.0,2.0,0.0,0.0989693701267242,-6.893496036529541
KAGRCSIJBVBXLY-UHFFFAOYSA-N,KAGRCSIJBVBXLY,NCc1c(O)ccc2ccccc12,geom_drugs,True,batch0,-7.166673183441162,0.5035946369171143,1.3409422636032104,2.8641786575317383,2.8479526042938232,0.5850609540939331,1.0,1.0,1.0,0.0,2.155312776565552,0.0,0.1212979853153228,4.214856147766113,0.552213728427887,0.1569195836782455,1.0,0.0,0.0,5.0,19.0,2.0,1.0,0.0,0.1860551387071609,-7.166673183441162
KFMITKWTVILOJC-UHFFFAOYSA-N,KFMITKWTVILOJC,CN1CCC2(O)OCCCC2C1,geom_drugs,True,batch0,-6.687041759490967,0.5048846006393433,1.5044076442718506,1.8177297115325928,2.975260734558105,0.6119570136070251,1.0,1.0,1.0,0.0,2.3711986541748047,0.0,0.1233755573630333,3.75398588180542,0.4029186069965362,0.1332141607999801,0.3907409608364105,0.0,0.0,7.0,23.0,3.0,3.0,0.0,0.1224164068698883,-6.687041759490967
KGNSVSOLXJLRIJ-UHFFFAOYSA-N,KGNSVSOLXJLRIJ,Cc1ccc2[nH]c(C)cc(=S)c2c1,geom_drugs,True,batch0,-5.912029266357422,0.4130094945430755,3.236223697662353,2.4770748615264893,1.8183516263961792,0.62910395860672,0.9069556593894958,0.8195165395736694,0.7692307829856873,1.0,1.787766456604004,0.0,0.0,3.986440896987915,0.5231749415397644,0.0,0.5811861753463745,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.1514962315559387,-5.912029266357422
KXALWURUWCCXLJ-UHFFFAOYSA-N,KXALWURUWCCXLJ,c1ccc2c(c1)Cn1c-2nc2ccccc21,geom_drugs,True,batch0,-6.435055255889893,0.4529881775379181,2.983162879943848,2.3162357807159424,2.2516658306121826,0.6666953563690186,1.0,0.8932783007621765,0.75,1.0,1.7160744667053225,0.0,0.0706945434212684,4.339231967926025,0.2708601653575897,0.1955816596746444,0.4794184267520904,0.0,0.0,2.0,16.0,2.0,0.0,0.0,0.1210649237036705,-6.435055255889893
LAFOOTGCTPZPJS-APPZFPTMSA-N,LAFOOTGCTPZPJS,c1cnc2c(c1)[C@@H]1CC[C@H](C2)N1,geom_drugs,True,batch0,-6.964101791381836,0.457775354385376,1.5880987644195557,2.9918971061706543,2.442373991012573,0.5520573258399963,1.0,1.0,1.0,0.0,2.181588649749756,0.0,0.0394097492098808,4.863488674163818,0.0,0.1574265509843826,0.4342028200626373,0.0,0.0,5.0,21.0,2.0,0.0,0.0,0.1291884630918502,-6.964101791381836
LCGTWRLJTMHIQZ-UHFFFAOYSA-N,LCGTWRLJTMHIQZ,C1=Cc2ccccc2Nc2ccccc21,geom_drugs,True,batch0,-6.368069648742676,0.4361482560634613,2.33889389038086,3.833296775817871,2.360720634460449,0.6568315625190735,1.0,0.9929835200309752,0.800000011920929,0.0,2.403010606765747,0.0,0.0,4.33749532699585,0.2389519214630127,0.0,1.0,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.2109341621398925,-6.368069648742676
LIKQTOQMZQQNTH-UHFFFAOYSA-N,LIKQTOQMZQQNTH,Cc1cccc2c(Cl)cc(=O)[nH]c12,geom_drugs,True,batch0,-6.372907638549805,0.407147467136383,2.7885890007019043,3.957384824752808,2.2524189949035645,0.5844300985336304,0.8728879690170288,0.7295401096343994,0.8461538553237915,1.0,2.061406373977661,0.0,0.0,2.098028421401977,0.3087421357631683,0.0,0.7057752013206482,0.0,0.0,2.0,9.0,2.0,1.0,0.0,0.1801378726959228,-6.372907638549805
LIZKZVQBLDHKCY-UHFFFAOYSA-N,LIZKZVQBLDHKCY,C1CCC2(CC1)CCNCC2,geom_drugs,True,batch0,-7.218223571777344,0.5168866515159607,0.6474686861038208,1.426935076713562,3.151619434356689,0.6072831749916077,1.0,1.0,1.0,0.0,2.464301109313965,0.0,0.149160549044609,3.1812686920166016,0.6918185949325562,0.1491736322641372,0.0673664212226867,0.0,0.0,8.0,28.0,1.0,1.0,0.0,0.1200612038373947,-7.218223571777344
LLDLDXIKXMDDTH-UHFFFAOYSA-N,LLDLDXIKXMDDTH,S=c1[nH]c2ccccc2n2cccc12,geom_drugs,True,batch0,-5.934079170227051,0.381736010313034,3.52079701423645,2.7439122200012207,1.8577030897140503,0.6108673810958862,0.7690408825874329,0.6201061010360718,0.6428571343421936,1.0,1.73758864402771,0.0,0.0,4.33561897277832,0.2902132868766784,0.0,0.3028205633163452,0.0,0.0,2.0,11.0,2.0,2.0,0.0,0.1296443045139312,-5.934079170227051
LOMMDWBTANPFEJ-UHFFFAOYSA-N,LOMMDWBTANPFEJ,Nc1cccc2nc3ccccc3cc12,geom_drugs,True,batch0,-6.78872537612915,0.4873550832271576,2.493018388748169,1.7119593620300293,2.1499295234680176,0.6387096643447876,0.9547739028930664,0.86733478307724,0.7333333492279053,1.0,1.9510087966918943,0.0,0.1449148207902908,2.662742376327514,0.6274603605270386,0.1557586342096328,0.3864971101284027,0.0,0.0,3.0,15.0,1.0,1.0,0.0,0.0717667639255523,-6.78872537612915
LVDLOGDWSPRQQJ-UHFFFAOYSA-N,LVDLOGDWSPRQQJ,CC1NCCC2(O)CCCCC12,geom_drugs,True,batch0,-6.868319511413574,0.4698278903961181,2.008660078048706,3.471501350402832,2.5701334476470947,0.6393118500709534,1.0,1.0,1.0,0.0,2.197558879852295,0.0,0.0590662769973278,5.026450157165527,0.3482568860054016,0.1359979808330536,1.0,0.0,0.0,5.0,25.0,2.0,1.0,0.0,0.1490600556135177,-6.868319511413574
LXMSTGIQNNQRRN-UHFFFAOYSA-O,LXMSTGIQNNQRRN,CC1=CC(C)=[NH+]c2ccc(C)cc2N1,geom_drugs,True,batch0,-5.887590408325195,0.4175463020801544,2.335632562637329,1.618347406387329,2.394707202911377,0.6732043027877808,1.0,0.8932783007621765,0.8571428656578064,1.0,2.098100185394287,0.0,0.0,3.646695852279663,0.3272668421268463,0.0,0.3492563366889953,0.0,0.0,2.0,16.0,2.0,2.0,0.0,0.1131036058068275,-5.887590408325195
MBUYANXUYMISOS-UHFFFAOYSA-O,MBUYANXUYMISOS,CC1C(=O)CC[NH+](C(C)C)C1C,geom_drugs,True,batch0,-6.241617679595947,0.4737718105316162,2.440882921218872,3.356093168258667,1.8881715536117551,0.6683584451675415,1.0,0.927359104156494,0.8333333134651184,0.0,2.301324844360352,0.0,0.0966626480221748,3.533643245697021,0.5675348043441772,0.0993904992938041,1.0,0.0,0.0,6.0,21.0,2.0,1.0,0.0,0.2000369429588318,-6.241617679595947
MFRSLKXLFAZRBP-UHFFFAOYSA-N,MFRSLKXLFAZRBP,CC1=NC(C)Cc2ccccc21,geom_drugs,True,batch0,-6.600501537322998,0.4488245546817779,1.3794678449630735,2.8803417682647705,2.815268278121948,0.5837132334709167,1.0,1.0,1.0,0.0,2.400484085083008,0.0,0.0,1.346434473991394,0.7198845148086548,0.0,1.0,0.0,0.0,5.0,22.0,1.0,1.0,0.0,0.1862811595201492,-6.600501537322998
MNTIJYGEITVWHU-SNVBAGLBSA-N,MNTIJYGEITVWHU,O=S1(=O)N[C@H]2CCCN2c2ccccc21,geom_drugs,True,batch0,-4.977907657623291,0.3653391599655151,4.5424485206604,5.026512145996094,1.3971625566482544,0.6713405251502991,0.7869070172309875,0.5504130125045776,0.5333333611488342,1.0,1.9086270332336424,0.0,0.0,5.744558811187744,0.3183199167251587,0.0,0.7705349922180176,0.0,0.0,1.0,12.0,2.0,1.0,0.0,0.3085857927799225,-4.977907657623291
MNWHCHUSCPJCHV-UHFFFAOYSA-N,MNWHCHUSCPJCHV,Cc1cc2[nH]c3ccccc3c2cn1,geom_drugs,True,batch0,-6.9665703773498535,0.4936226606369018,0.8232489228248596,2.348834276199341,3.285463809967041,0.603354811668396,1.0,1.0,1.0,0.0,2.3541152477264404,0.0,0.0970504060387611,1.7150170803070068,0.9466630816459656,0.1684306412935257,0.3609248399734497,0.0,0.0,4.0,20.0,2.0,1.0,0.0,0.118738867342472,-6.9665703773498535
MRBFGEHILMYPTF-UHFFFAOYSA-O,MRBFGEHILMYPTF,c1cnc(N2CC[NH2+]CC2)nc1,geom_drugs,True,batch0,-6.558700084686279,0.5127922892570496,0.1860316097736358,1.783511757850647,3.3319265842437744,0.5674551725387573,1.0,0.8754721879959106,1.0,0.0,2.22252893447876,0.0,0.1498771458864212,3.310606002807617,0.6317565441131592,0.1503362357616424,0.1243823319673538,0.0,0.0,5.0,19.0,4.0,2.0,0.0,0.1438301503658294,-6.558700084686279
MTXSIJUGVMTTMU-UHFFFAOYSA-O,MTXSIJUGVMTTMU,c1cncc(C2CCCC[NH2+]2)c1,geom_drugs,True,batch0,-6.339385509490967,0.4588099718093872,2.0939748287200928,2.087819576263428,2.7551815509796143,0.5987670421600342,1.0,0.8973469734191895,0.9166666865348816,2.0,1.875808954238892,0.0,0.0640371888875961,4.012678623199463,0.1839794367551803,0.1510668992996215,0.3158073425292969,0.0,0.0,7.0,18.0,2.0,1.0,0.0,0.1238885149359703,-6.339385509490967
MYKQUUUIXIFUMT-UHFFFAOYSA-N,MYKQUUUIXIFUMT,CN1COc2ccc3ccccc3c2C1,geom_drugs,True,batch0,-6.222052097320557,0.4492743015289306,1.5816012620925903,1.471139430999756,2.865556001663208,0.6722294092178345,1.0,1.0,0.9333333373069764,0.0,2.136039018630981,0.0,0.0470393747091293,4.547275066375732,0.2275746911764145,0.1481047421693802,0.2907895743846893,0.0,0.0,5.0,20.0,2.0,2.0,0.0,0.13872991502285,-6.222052097320557
NCEFXZOXIZTTOJ-UHFFFAOYSA-N,NCEFXZOXIZTTOJ,CC[n+]1c(C)sc2cc(C)ccc21,geom_drugs,True,batch0,-6.029480934143066,0.4343835711479187,2.66312026977539,3.647316932678222,1.9609578847885127,0.657663106918335,0.9945148825645448,0.8454599976539612,0.8461538553237915,0.0,2.1799304485321045,0.0,0.0,5.242698669433594,0.2346867620944976,0.0,0.7506722807884216,0.0,0.0,5.0,15.0,1.0,0.0,0.0,0.1782017648220062,-6.029480934143066
NCIDEKDUBRWLJO-UHFFFAOYSA-N,NCIDEKDUBRWLJO,S=c1[nH]c2ccccc2c2ccccc12,geom_drugs,True,batch0,-5.581801891326904,0.3673261404037475,4.062207221984863,4.712656021118164,1.658818244934082,0.6651469469070435,0.7813069820404053,0.6938678622245789,0.6000000238418579,1.0,1.9382599592208865,0.0,0.0,4.467493534088135,0.4238842129707336,0.0,1.0,0.0,0.0,0.0,11.0,1.0,1.0,0.0,0.1358984410762787,-5.581801891326904
NOOLISFMXDJSKH-KXUCPTDWSA-N,NOOLISFMXDJSKH,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,geom_drugs,True,batch0,-6.183576583862305,0.4449255466461181,0.3088513910770416,1.9864774942398071,3.164052248001098,0.6340071558952332,1.0,1.0,1.0,0.0,2.375480890274048,0.0,0.0,2.7433431148529053,0.2318945676088333,0.0,1.0,1.0,0.4379946589469909,9.0,29.0,1.0,1.0,0.0,0.1240002661943435,-6.183576583862305
NOQABCGGRDYROW-UHFFFAOYSA-N,NOQABCGGRDYROW,Brc1cc2[nH]cnc2c2ccccc12,geom_drugs,True,batch0,-4.594841480255127,0.3590275645256042,4.293970584869385,4.792694091796875,1.3619900941848757,0.6176057457923889,0.6816017627716064,0.6201061010360718,0.5714285969734192,1.0,1.7801891565322876,0.0,0.0,5.280572891235352,0.4159798324108124,0.0,1.0,0.0,0.0,0.0,11.0,1.0,1.0,0.0,0.1371136605739593,-4.594841480255127
NUPUDYKEEJNZRG-LBPRGKRZSA-O,NUPUDYKEEJNZRG,C#Cc1cncc([C@@H]2CCC[NH+]2C)c1,geom_drugs,True,batch0,-5.906170845031738,0.475641131401062,1.339489221572876,1.3529856204986572,2.5919384956359863,0.6836702227592468,1.0,1.0,1.0,0.0,2.2942416667938232,0.0,0.1210131794214248,3.540160894393921,0.3387805521488189,0.1245648935437202,0.5490484237670898,0.0,0.0,5.0,22.0,2.0,1.0,0.0,0.1376088708639145,-5.906170845031738
NWQBYMPNIJXFNQ-UHFFFAOYSA-N,NWQBYMPNIJXFNQ,Cc1cc(=O)oc2c(O)c(O)ccc12,geom_drugs,True,batch0,-6.07979679107666,0.4386172592639923,2.736178636550904,3.6538589000701904,1.885539174079895,0.5789820551872253,1.0,0.86733478307724,0.9285714030265808,2.0,1.6955208778381348,0.0,0.0234910994768142,3.320014953613281,0.0,0.0471516847610473,0.2375033050775528,0.0,0.0,6.0,13.0,3.0,2.0,0.1333750039339065,0.2053777128458023,-6.07979679107666
OCGZNXKNMPUVEG-UHFFFAOYSA-N,OCGZNXKNMPUVEG,Cc1cc(=O)n(-c2ccccc2Cl)[nH]1,geom_drugs,True,batch0,-6.741784572601318,0.4461236298084259,0.4468839466571808,1.5035994052886963,3.1206400394439697,0.629677414894104,1.0,1.0,1.0,0.0,2.4043538570404053,0.0,0.0,3.2045891284942627,0.594914436340332,0.0,0.5189192891120911,1.0,0.5423250794410706,4.0,17.0,3.0,1.0,0.0,0.1218286007642746,-6.741784572601318
OCZKBYRAKWKTEU-UHFFFAOYSA-N,OCZKBYRAKWKTEU,Cc1ccccc1-n1cc[nH]c1=S,geom_drugs,True,batch0,-6.445187091827393,0.449328601360321,1.25831139087677,1.6795819997787476,2.9214487075805664,0.6123010516166687,1.0,0.9711086750030518,1.0,0.0,2.2810537815093994,0.0,0.0,2.165233612060547,0.0,0.0,0.9036938548088074,0.0,0.0,7.0,18.0,2.0,0.0,0.0,0.1640967726707458,-6.445187091827393
OJMGBOSUTDWVFZ-UHFFFAOYSA-O,OJMGBOSUTDWVFZ,Clc1cccc2c3c([nH]c12)CC[NH2+]C3,geom_drugs,True,batch0,-6.878808975219727,0.4407716691493988,2.491650581359864,1.7996214628219604,2.274009704589844,0.6524157524108887,0.9904462099075316,0.9030070900917052,0.8571428656578064,1.0,1.9542099237442017,0.0,0.0333457104861736,5.6824493408203125,0.5515994429588318,0.1556434780359268,0.1671709418296814,1.0,0.3185470998287201,7.0,14.0,1.0,2.0,0.0,0.1322557181119918,-6.878808975219727
OJOPTXKXKPMMGC-UHFFFAOYSA-N,OJOPTXKXKPMMGC,Cc1cc(=S)[nH]c2ccccc12,geom_drugs,True,batch0,-5.871811866760254,0.4050425589084625,3.198582172393799,4.102717399597168,2.0434610843658447,0.5655340552330017,0.8810122013092041,0.7935730814933777,0.8333333134651184,1.0,2.068394422531128,0.0,0.0,4.920426845550537,0.0,0.0,0.4230817854404449,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.1444277614355087,-5.871811866760254
OOYLCPWMVWUZDX-UHFFFAOYSA-N,OOYLCPWMVWUZDX,Oc1c(Cl)cc(Cl)c2c1NCCC2,geom_drugs,True,batch0,-5.349153518676758,0.3493399918079376,4.248006343841553,3.430673122406006,1.6735718250274658,0.6216773986816406,0.6856704354286194,0.598231315612793,0.5384615659713745,2.0,1.723732829093933,0.0,0.0,4.55954122543335,0.603373646736145,0.0,0.3179792165756225,1.0,0.2692585289478302,5.0,12.0,1.0,2.0,0.0,0.1814754903316497,-5.349153518676758
OPRUTASSYAGEDI-UHFFFAOYSA-N,OPRUTASSYAGEDI,N#Cc1c2ccc(O)cc2n2ccccc12,geom_drugs,True,batch0,-4.860045433044434,0.3576411604881286,4.229207515716553,4.90777587890625,1.6031566858291626,0.6587813496589661,0.6896921992301941,0.5463443398475647,0.5,0.0,2.4206902980804443,0.0,0.0,2.303574800491333,0.0,0.0,1.0,0.0,0.0,1.0,10.0,2.0,1.0,0.0,0.1253853440284729,-4.860045433044434
OSUVWJGCKQEMHK-UHFFFAOYSA-O,OSUVWJGCKQEMHK,c1ccc2nc(C3=NCC[NH2+]3)ccc2c1,geom_drugs,True,batch0,-6.879891872406006,0.4516686797142029,1.2058082818984983,2.83628511428833,2.815379858016968,0.6606165170669556,1.0,0.9929835200309752,0.9333333373069764,1.0,1.8841527700424192,0.0,0.0607783012092113,4.492849349975586,0.2825702130794525,0.1846098899841308,0.6690750122070312,0.0,0.0,6.0,18.0,3.0,0.0,0.0,0.2005051672458648,-6.879891872406006
PBRBGUUOYSTUHP-UHFFFAOYSA-N,PBRBGUUOYSTUHP,Cn1c(=S)ccc2ccccc21,geom_drugs,True,batch0,-6.771303653717041,0.4448407292366028,1.1605435609817505,2.59634017944336,3.061241388320923,0.5657060742378235,1.0,0.94516521692276,1.0,0.0,2.36055064201355,0.0,0.0,1.1412760019302368,0.77923583984375,0.0,1.0,0.0,0.0,5.0,18.0,1.0,1.0,0.0,0.1305297017097473,-6.771303653717041
PFJTZFXCKUWHFQ-UHFFFAOYSA-O,PFJTZFXCKUWHFQ,Cc1nn(CC[NH3+])c(C)c1Cl,geom_drugs,True,batch0,-6.412411212921143,0.4611706137657165,0.975553810596466,2.6354496479034424,2.770801782608032,0.5738207697868347,1.0,0.8633261919021606,1.0,1.0,1.9374220371246336,0.0,0.0537634156644344,5.272578716278076,0.3816592097282409,0.1573525369167328,0.7045146822929382,0.0,0.0,5.0,18.0,3.0,1.0,0.0,0.1373069584369659,-6.412411212921143
PSFDQSOCUJVVGF-UHFFFAOYSA-N,PSFDQSOCUJVVGF,Cc1nccc2c1[nH]c1ccccc12,geom_drugs,True,batch0,-6.878157138824463,0.4497657716274261,2.65039587020874,3.909728527069092,2.320699691772461,0.6042150259017944,1.0,0.9410965442657472,0.9285714030265808,1.0,1.973910570144653,0.0,0.0218771416693925,6.041842937469482,0.4412287175655365,0.1647550612688064,0.435099184513092,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1242578774690628,-6.878157138824463
PWAQAONRANKJSV-UHFFFAOYSA-N,PWAQAONRANKJSV,Cc1nc2c(Cl)cc(Cl)cc2[nH]1,geom_drugs,True,batch0,-6.256881237030029,0.4320496916770935,0.671822190284729,2.2735414505004883,2.966383457183838,0.5572760105133057,1.0,0.8949297666549683,1.0,1.0,1.7666776180267334,0.0,0.0,2.025723457336426,0.8419285416603088,0.0,1.0,0.0,0.0,3.0,15.0,2.0,1.0,0.0,0.0847010910511016,-6.256881237030029
QCDFBFJGMNKBDO-UHFFFAOYSA-N,QCDFBFJGMNKBDO,Oc1c(I)cc(Cl)c2cccnc12,geom_drugs,True,batch0,-3.473231554031372,0.331590324640274,4.329413414001465,3.42012095451355,1.5615897178649902,0.629706084728241,0.5818965435028076,0.520400881767273,0.5384615659713745,1.0,1.6913740634918213,0.0,0.0,5.062581539154053,0.3387819230556488,0.0,0.4079731404781341,0.0,0.0,0.0,9.0,1.0,1.0,0.0,0.1271676272153854,-3.473231554031372
QJOREMQVRSZILB-UHFFFAOYSA-N,QJOREMQVRSZILB,Cc1ccc2[nH]c(=S)cc(C)c2c1,geom_drugs,True,batch0,-6.28239107131958,0.4073084890842438,3.1310510635375977,2.39794921875,1.850422024726868,0.625835120677948,0.8810122013092041,0.8195165395736694,0.7692307829856873,1.0,1.805624723434448,0.0,0.0,4.035815715789795,0.5221637487411499,0.0,0.5497473478317261,0.0,0.0,2.0,14.0,1.0,1.0,0.0,0.1365644037723541,-6.28239107131958
QPDNKWXGVLKHIV-UHFFFAOYSA-N,QPDNKWXGVLKHIV,Cc1cccc2cc(=O)[nH]c(C)c12,geom_drugs,True,batch0,-4.841508388519287,0.3304212093353271,4.859594821929932,3.8985209465026855,0.9162560105323792,0.5884731411933899,0.5640435218811035,0.4206956624984741,0.5384615659713745,1.0,1.7365732192993164,0.0,0.0,2.326287269592285,0.5730940699577332,0.0,1.0,0.0,0.0,0.0,6.0,2.0,1.0,0.0,0.1957898139953613,-4.841508388519287
QZTOWNGXBZSHHV-UHFFFAOYSA-N,QZTOWNGXBZSHHV,Cc1ccc2c(N)c(C)ccc2c1,geom_drugs,True,batch0,-6.7117438316345215,0.4385319650173187,1.758863925933838,3.2237417697906494,2.722542285919189,0.6182078719139099,1.0,1.0,0.9230769276618958,1.0,1.8211690187454224,0.0,0.0,4.296187877655029,0.4472898244857788,0.0,1.0,0.0,0.0,4.0,20.0,1.0,1.0,0.0,0.133137434720993,-6.7117438316345215
RAKVELNBJSGEJZ-UHFFFAOYSA-N,RAKVELNBJSGEJZ,O=S1(=O)NC2c3ccccc3CC2O1,geom_drugs,True,batch0,-7.004643440246582,0.4562660157680511,0.2013280540704727,1.8880839347839355,3.2999484539031982,0.6017204523086548,1.0,0.8714034557342529,1.0,0.0,2.1585171222686768,0.0,0.0139536904171109,3.5503644943237305,0.0,0.0287771020084619,0.5988350510597229,0.0,0.0,5.0,17.0,4.0,0.0,0.0,0.2394492924213409,-7.004643440246582
RBZSTMCKGZFSOH-UHFFFAOYSA-N,RBZSTMCKGZFSOH,Cc1c(O)c2ccccc2oc1=O,geom_drugs,True,batch0,-5.062878131866455,0.4483202993869781,1.7316312789916992,3.1357672214508057,2.695709466934204,0.5499354600906372,1.0,0.8932783007621765,1.0,0.0,2.3736822605133057,0.0,0.0203456301242113,1.345993995666504,0.647206723690033,0.048048011958599,0.6427326202392578,0.0,0.0,2.0,16.0,3.0,2.0,0.0,0.1279247254133224,-5.062878131866455
RIKPLJUPVXHVAO-UHFFFAOYSA-N,RIKPLJUPVXHVAO,CC1CC(C(F)(F)F)n2ncnc2N1,geom_drugs,True,batch0,-4.649252891540527,0.3258288502693176,4.341514587402344,3.4134390354156494,1.1396610736846924,0.5767455101013184,0.5450982451438904,0.2731721699237823,0.5,1.0,1.7870091199874878,0.0,0.004318528342992,4.858049392700195,0.7132121324539185,0.0085865473374724,0.6067973971366882,0.0,0.0,2.0,5.0,4.0,1.0,0.0,0.1892885714769363,-4.649252891540527
RIOHGMTWCGKJAR-VOTSOKGWSA-N,RIOHGMTWCGKJAR,CC(O)/C=C/c1cccc[n+]1C,geom_drugs,True,batch0,-6.673995018005371,0.4399465024471283,1.1920546293258667,2.7846121788024902,2.5618374347686768,0.6034695506095886,1.0,1.0,0.9166666865348816,1.0,1.75462007522583,0.0,0.0,3.1758086681365967,0.7586293816566467,0.0,1.0,0.0,0.0,4.0,21.0,1.0,1.0,0.0,0.1456788033246994,-6.673995018005371
RKFXIXZWTWCVBR-UHFFFAOYSA-O,RKFXIXZWTWCVBR,[NH3+]c1nc2c(s1)CCc1ccccc1-2,geom_drugs,True,batch0,-6.872447490692139,0.4329842627048492,1.0401548147201538,2.395081758499145,3.174955368041992,0.6400859951972961,1.0,1.0,0.9285714030265808,1.0,1.8032138347625728,0.0,0.0,4.637047290802002,0.2498023808002472,0.0,0.8068888783454895,0.0,0.0,6.0,18.0,1.0,1.0,0.0,0.169689804315567,-6.872447490692139
RMOCCIBDJTVHGP-UHFFFAOYSA-N,RMOCCIBDJTVHGP,OC1CN=C2Sc3ccccc3N2C1,geom_drugs,True,batch0,-8.519828796386719,0.450992226600647,0.7715335488319397,2.3160648345947266,2.8596017360687256,0.6272975206375122,1.0,0.9711086750030518,1.0,2.0,1.7577669620513916,0.0,0.0539482980966568,3.509186029434204,0.0,0.1105062812566757,0.3783599734306335,0.0,0.0,6.0,18.0,3.0,1.0,0.0,0.1835339516401291,-8.519828796386719
RPDZLMLGUVJIQG-UHFFFAOYSA-N,RPDZLMLGUVJIQG,Oc1ccc2ccc3[nH]cnc3c2c1,geom_drugs,True,batch0,-7.376112937927246,0.4372091293334961,1.2526005506515503,1.3052270412445068,2.949747562408448,0.5748530626296997,1.0,0.9670400023460388,0.9285714030265808,1.0,1.6979297399520874,0.0,0.0,4.174426555633545,0.6952045559883118,0.0,0.4997758269309997,1.0,0.4423467218875885,9.0,16.0,2.0,2.0,0.0,0.1083977594971656,-7.376112937927246
RPROHCOBMVQVIV-UHFFFAOYSA-O,RPROHCOBMVQVIV,c1ccc2c3c([nH]c2c1)CC[NH2+]C3,geom_drugs,True,batch0,-7.306294441223144,0.4799409210681915,2.1997270584106445,3.5423974990844727,2.550634384155273,0.5981648564338684,1.0,0.9929835200309752,1.0,2.0,2.000972270965576,0.0,0.1110130846500396,4.3818135261535645,0.591397225856781,0.1574044972658157,1.0,0.0,0.0,4.0,18.0,2.0,2.0,0.0,0.1385270804166793,-7.306294441223144
RPYVIDQHSNAQAX-UHFFFAOYSA-O,RPYVIDQHSNAQAX,C#CC1(O)CC(C)[NH+](C)C(C)C1,geom_drugs,True,batch0,-5.61112642288208,0.4528351128101349,3.2632896900177,4.315848350524902,2.059123277664185,0.6497491002082825,0.9669330716133118,0.7976417541503906,0.8333333134651184,0.0,2.18865180015564,0.0,0.0484549365937709,5.136031627655029,0.3708800673484802,0.12367894500494,1.0,0.0,0.0,1.0,16.0,2.0,1.0,0.0,0.1680884212255478,-5.61112642288208
RQRFXLOZMGZIBS-UHFFFAOYSA-N,RQRFXLOZMGZIBS,Clc1ccc2c(c1)-c1[nH]ncc1CS2,geom_drugs,True,batch0,-6.634373188018799,0.436019092798233,0.990141987800598,2.418741703033448,3.093699216842652,0.6300788521766663,1.0,0.8932783007621765,0.9285714030265808,1.0,1.816462516784668,0.0,0.0,2.3183603286743164,0.8671257495880127,0.0,0.1837640255689621,0.0,0.0,6.0,16.0,2.0,0.0,0.0,0.118248164653778,-6.634373188018799
RUOKEQAAGRXIBM-GFCCVEGCSA-O,RUOKEQAAGRXIBM,C#CC[NH2+][C@@H]1CCc2ccccc21,geom_drugs,True,batch0,-5.618067264556885,0.4732813537120819,0.6172692179679871,1.444915771484375,2.94111442565918,0.6363011002540588,1.0,1.0,1.0,0.0,2.248919725418091,0.0,0.0645626261830329,2.4061388969421387,0.2769170701503753,0.1511596739292144,0.8164495825767517,0.0,0.0,7.0,22.0,1.0,1.0,0.0,0.1918190568685531,-5.618067264556885
RZFVLEJOHSLEFR-UHFFFAOYSA-N,RZFVLEJOHSLEFR,O=c1[nH]c2ccccc2c2ccccc12,geom_drugs,True,batch0,-5.764178276062012,0.3997787535190582,3.969396352767944,4.553433895111084,1.579201340675354,0.6301075220108032,0.8550686836242676,0.7676295638084412,0.6666666865348816,1.0,1.773637294769287,0.0,0.0,5.150513648986816,0.3867868483066559,0.0,0.5871613621711731,0.0,0.0,1.0,11.0,1.0,1.0,0.0,0.1408316642045974,-5.764178276062012
SAFJOJPQROXNBY-UHFFFAOYSA-N,SAFJOJPQROXNBY,NC1=Nc2cccc3cccc1c23,geom_drugs,True,batch0,-4.898040294647217,0.3171326518058777,4.621618747711182,3.690687417984009,1.1481218338012695,0.5430824160575867,0.520400881767273,0.520400881767273,0.4615384638309479,1.0,1.9155393838882449,0.0,0.0242769345641136,6.040156841278076,0.6323480606079102,0.1823903769254684,0.2641069293022156,0.0,0.0,1.0,9.0,0.0,0.0,0.0,0.1683884114027023,-4.898040294647217
SEIGTDMBJJWKGU-UHFFFAOYSA-O,SEIGTDMBJJWKGU,Cc1cccc2c3c([nH]c12)CC[NH2+]C3,geom_drugs,True,batch0,-7.0716657638549805,0.4424433708190918,2.3364734649658203,3.74953293800354,2.3439650535583496,0.6579784750938416,1.0,0.9192217588424684,0.8571428656578064,1.0,1.9316939115524288,0.0,0.0374200865626335,5.591163635253906,0.4650448858737945,0.1562759429216385,0.8301445841789246,0.0,0.0,7.0,17.0,2.0,2.0,0.0,0.1567052602767944,-7.0716657638549805
SOWFKTZXDMOVMZ-UHFFFAOYSA-O,SOWFKTZXDMOVMZ,C1CCC([NH2+]C2=NCCC2)CC1,geom_drugs,True,batch0,-5.67186450958252,0.5173211097717285,0.8202511668205261,1.4878418445587158,3.2679247856140137,0.6404300928115845,1.0,1.0,1.0,0.0,2.536691427230835,0.0,0.1654569655656814,3.11165714263916,0.4610329270362854,0.1657801121473312,0.6208860278129578,0.0,0.0,4.0,26.0,2.0,0.0,0.0,0.171738862991333,-5.67186450958252
SUZPLFOSYVTCLE-UHFFFAOYSA-N,SUZPLFOSYVTCLE,O=c1cc[nH]c2c(Cl)cccc12,geom_drugs,True,batch0,-5.7513604164123535,0.413418173789978,2.6614997386932373,4.015364170074463,2.34009313583374,0.5271684527397156,0.9426279067993164,0.85518878698349,0.9166666865348816,0.0,2.1311240196228027,0.0,0.0,5.275099754333496,0.1813799291849136,0.0,0.7295067310333252,0.0,0.0,0.0,13.0,1.0,1.0,0.0,0.1152091398835182,-5.7513604164123535
SVRNCBGWUMMBQB-UHFFFAOYSA-N,SVRNCBGWUMMBQB,Oc1cccc2nc3ccccc3nc12,geom_drugs,True,batch0,-6.574650764465332,0.4394895136356354,2.2416539192199707,3.573485851287842,2.587768316268921,0.6107240319252014,1.0,0.9410965442657472,0.8666666746139526,1.0,1.950169801712036,0.0,0.0,5.4671630859375,0.0,0.0,0.2905168533325195,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1106947809457779,-6.574650764465332
SVUNGWGACJPVHB-UHFFFAOYSA-N,SVUNGWGACJPVHB,Nc1nc2c(Cl)ccc(Cl)c2s1,geom_drugs,True,batch0,-3.8866055011749263,0.2757866382598877,5.657379627227783,4.281227111816406,0.0685488209128379,0.5608315467834473,0.4099609553813934,0.1475234925746917,0.4166666567325592,2.0,1.9381587505340576,0.0,0.0,3.476590871810913,0.6072524189949036,0.0,1.0,0.0,0.0,3.0,2.0,2.0,1.0,0.0,0.225065067410469,-3.8866055011749263
SXHJWBRJNQZWBI-UHFFFAOYSA-O,SXHJWBRJNQZWBI,Clc1ccc2[nH]c3c(c2c1)CC[NH2+]C3,geom_drugs,True,batch0,-6.946641445159912,0.4686397612094879,2.1260111331939697,1.6285178661346436,2.404047727584839,0.6523584127426147,1.0,0.9289505481719972,0.9285714030265808,1.0,1.8372008800506592,0.0,0.0899113118648529,4.682656764984131,0.8724476099014282,0.1557717323303222,1.0,0.0,0.0,8.0,15.0,2.0,2.0,0.0,0.1283409297466278,-6.946641445159912
SZKGBSCQYWWPMO-UHFFFAOYSA-O,SZKGBSCQYWWPMO,CC1(C)[NH2+]CCN2C(=O)CSC21,geom_drugs,True,batch0,-6.618216037750244,0.5068119764328003,0.4571984112262726,2.081486940383911,3.302031278610229,0.6231397986412048,1.0,0.927359104156494,1.0,0.0,2.1720972061157227,0.0,0.1315059214830398,3.125740766525269,0.0,0.1316873431205749,0.2206816524267196,1.0,0.4153876602649688,9.0,21.0,3.0,1.0,0.0,0.1193795502185821,-6.618216037750244
TWAREIZVWJSHJJ-UHFFFAOYSA-O,TWAREIZVWJSHJJ,Cc1cc2c([nH]c3ccccc32)c(C)[nH+]1,geom_drugs,True,batch0,-6.79062557220459,0.4138717651367187,2.7091970443725586,3.708463191986084,2.025070905685425,0.6729462146759033,0.9807174205780028,0.8932783007621765,0.7333333492279053,1.0,1.9328551292419431,0.0,0.0022160981316119,6.986961841583252,0.1336953788995742,0.1598387360572815,0.2875114679336548,0.0,0.0,4.0,16.0,1.0,1.0,0.0,0.1363061815500259,-6.79062557220459
TWYVITBRDNFBNT-UHFFFAOYSA-N,TWYVITBRDNFBNT,Cc1cc(=O)c2ccc(Cl)cc2[nH]1,geom_drugs,True,batch0,-5.859162330627441,0.4491668343544006,0.8713607788085938,2.197944402694702,3.093799591064453,0.5862939357757568,1.0,1.0,1.0,0.0,2.2027697563171387,0.0,0.0,1.6634289026260376,0.4995290637016296,0.0,0.6664625406265259,0.0,0.0,3.0,18.0,2.0,1.0,0.0,0.1360301524400711,-5.859162330627441
UDRWADJLLWWJOE-UHFFFAOYSA-N,UDRWADJLLWWJOE,O=c1cc[nH]c2c(C(F)(F)F)cccc12,geom_drugs,True,batch0,-6.380244255065918,0.4505977630615234,1.8690919876098635,3.1694905757904053,2.691894292831421,0.587354838848114,1.0,0.9674603939056396,1.0,0.0,2.150040864944458,0.0,0.0029048237483948,1.076500654220581,0.7991119623184204,0.0089682014659047,1.0,0.0,0.0,5.0,15.0,2.0,1.0,0.0,0.2680934965610504,-6.380244255065918
UHFHXGARFLWEAF-UHFFFAOYSA-N,UHFHXGARFLWEAF,Cn1ccc(=S)c2ccccc21,geom_drugs,True,batch0,-4.757198810577393,0.346111536026001,4.012813091278076,3.084951162338257,1.3824131488800049,0.5670537352561951,0.6435122489929199,0.4944573938846588,0.6666666865348816,1.0,1.9721630811691284,0.0,0.0,3.533442974090576,0.375916063785553,0.0,0.4430165886878967,0.0,0.0,1.0,8.0,1.0,1.0,0.0,0.2474479675292968,-4.757198810577393
UJHGVKSRLMQLBM-SEYXRHQNSA-N,UJHGVKSRLMQLBM,CN1/C(=N\O)c2cccc3cccc1c23,geom_drugs,True,batch0,-3.766242265701294,0.3746742606163025,4.581064701080322,3.5415399074554443,1.223068118095398,0.6371899843215942,0.6514826416969299,0.4466391503810882,0.5333333611488342,0.0,2.2262768745422363,0.0,0.0396826490759849,1.5518726110458374,0.4680999219417572,0.0782567411661148,1.0,0.0,0.0,2.0,8.0,3.0,2.0,0.0,0.1432697474956512,-3.766242265701294
UXZFQZANDVDGMM-UHFFFAOYSA-N,UXZFQZANDVDGMM,Oc1c(I)cc(I)c2cccnc12,geom_drugs,True,batch0,-3.0365660190582275,0.328550785779953,4.399261951446533,4.920928478240967,1.4181303977966309,0.6814050078392029,0.6637487411499023,0.520400881767273,0.6153846383094788,1.0,1.799798846244812,0.0,0.0,4.976778507232666,0.4325181245803833,0.0,1.0,0.0,0.0,0.0,9.0,2.0,1.0,0.0,0.1527220904827118,-3.0365660190582275
VAPDZNUFNKUROY-UHFFFAOYSA-N,VAPDZNUFNKUROY,Oc1c(I)cc(I)cc1I,geom_drugs,True,batch0,-2.417978525161743,0.3167510628700256,3.9730019569396977,3.2063076496124268,1.6116266250610352,0.6447885036468506,0.5418834686279297,0.4600312709808349,0.6000000238418579,1.0,1.822126030921936,0.0,0.0,3.4604384899139404,0.5769609212875366,0.0,0.1333579570055008,0.0,0.0,2.0,6.0,1.0,1.0,0.0,0.1262578219175338,-2.417978525161743
VBIWTALYKCUJQJ-UHFFFAOYSA-O,VBIWTALYKCUJQJ,N=C(N)[NH+]1CCc2ccccc21,geom_drugs,True,batch0,-6.498988151550293,0.4606859385967254,0.9186383485794068,1.2402613162994385,2.936372995376587,0.5589677691459656,1.0,0.8714034557342529,1.0,0.0,2.298151016235352,0.0,0.0400679260492324,2.6556625366210938,0.548913300037384,0.0431486889719963,0.5894888639450073,0.0,0.0,3.0,16.0,3.0,0.0,0.0,0.1513200998306274,-6.498988151550293
VBPIOUPFQLLVOR-UHFFFAOYSA-N,VBPIOUPFQLLVOR,O=C1COc2ccc3ccccc3c2CN1,geom_drugs,True,batch0,-6.438735961914063,0.4132198691368103,0.4210152626037597,2.000349998474121,3.374756097793579,0.6804301142692566,1.0,1.0,1.0,1.0,1.7878471612930298,0.0,0.0,2.915130853652954,0.4689011871814728,0.0,0.366952121257782,0.0,0.0,6.0,21.0,3.0,2.0,0.0,0.1415707468986511,-6.438735961914063
VBWHJNKSSZEICG-UHFFFAOYSA-N,VBWHJNKSSZEICG,Cc1ccc2c(C)cc(=S)[nH]c2c1,geom_drugs,True,batch0,-6.252406120300293,0.4368777275085449,2.8715639114379883,3.9770350456237793,2.2444281578063965,0.6266093254089355,1.0,0.9192217588424684,0.8461538553237915,1.0,2.07059097290039,0.0,0.0,4.924548149108887,0.0,0.0,0.4220452010631561,0.0,0.0,4.0,15.0,1.0,1.0,0.0,0.1220499649643898,-6.252406120300293
VDXCNKZXAVCPCX-UHFFFAOYSA-N,VDXCNKZXAVCPCX,Cc1ccc2c(O)c(C)c(=O)[nH]c2n1,geom_drugs,True,batch0,-6.812465667724609,0.4299064874649048,2.9821970462799072,3.878488302230835,1.844205021858215,0.6045877933502197,1.0,0.7935730814933777,0.8571428656578064,2.0,1.7110555171966553,0.0,0.0,4.050406455993652,0.5472896099090576,0.0,1.0,0.0,0.0,4.0,14.0,3.0,2.0,0.0747499987483024,0.1605938971042633,-6.812465667724609
VFJJDUKSHZJVKP-LUAWRHEFSA-N,VFJJDUKSHZJVKP,O/N=C1/CCCSc2ccccc21,geom_drugs,True,batch0,-6.672239303588867,0.5074375867843628,1.258500099182129,2.6689164638519287,2.9241437911987305,0.6223369240760803,1.0,0.9711086750030518,1.0,0.0,2.171487331390381,0.0,0.1325396597385406,2.7578704357147217,0.1330419480800628,0.1391777098178863,0.4516083300113678,1.0,0.9953697323799132,8.0,19.0,2.0,1.0,0.0,0.9027369618415833,-6.672239303588867
VHFVKMTVMIZMIK-UHFFFAOYSA-O,VHFVKMTVMIZMIK,Clc1cccc(N2CC[NH2+]CC2)c1,geom_drugs,True,batch0,-6.493310928344727,0.505696177482605,0.9710789322853088,2.603196382522583,2.902726650238037,0.6539928317070007,1.0,1.0,0.9230769276618958,0.0,2.335899591445923,0.0,0.1516488343477249,3.2140040397644043,0.4651355445384979,0.1516562700271606,0.1016412004828453,0.0,0.0,5.0,22.0,2.0,2.0,0.0,0.1175565496087074,-6.493310928344727
VSUGCSCYLWLWDC-UHFFFAOYSA-N,VSUGCSCYLWLWDC,CN=Cc1sc2ccccc2c1O,geom_drugs,True,batch0,-6.7971272468566895,0.4398419559001922,0.6066530346870422,1.2704795598983765,3.039358139038086,0.5940358638763428,1.0,0.8932783007621765,1.0,1.0,2.0891003608703613,0.0,0.0,1.787071704864502,0.2693005800247192,0.0,0.7626488208770752,0.0,0.0,2.0,15.0,2.0,0.0,0.0,0.1144798472523689,-6.7971272468566895
VTRUWPCOYMWJSA-UHFFFAOYSA-N,VTRUWPCOYMWJSA,O=c1oc2ccccc2c2[nH]ccc12,geom_drugs,True,batch0,-6.311916351318359,0.4349737167358398,2.55393934249878,2.0958385467529297,2.3390467166900635,0.5680860280990601,0.9109774231910706,0.7676295638084412,0.7857142686843872,1.0,1.721832513809204,0.0,0.0482337437570095,3.1247987747192383,0.7030883431434631,0.048301987349987,0.7092764377593994,0.0,0.0,0.0,13.0,2.0,2.0,0.0,0.1465001702308654,-6.311916351318359
VWLHWLSRQJQWRG-UHFFFAOYSA-O,VWLHWLSRQJQWRG,CC[N+](C)(C)c1cccc(O)c1,geom_drugs,True,batch0,-7.040253162384033,0.4370359480381012,1.201750636100769,2.744889736175537,2.8488147258758545,0.6259211301803589,1.0,1.0,1.0,1.0,1.878400206565857,0.0,0.0,4.599903583526611,0.4330105185508728,0.0,1.0,0.0,0.0,7.0,25.0,2.0,1.0,0.0,0.1305301189422607,-7.040253162384033
VZEQVJZHDYRCBZ-UHFFFAOYSA-N,VZEQVJZHDYRCBZ,Cc1cc(=O)c2cccc(Br)c2[nH]1,geom_drugs,True,batch0,-5.51703691482544,0.4330170750617981,2.841888904571533,4.051204681396484,2.1537654399871826,0.6014050245285034,0.932103395462036,0.8446642756462097,0.8461538553237915,0.0,2.1267294883728027,0.0,0.0,5.183657646179199,0.1915273219347,0.0,0.75600665807724,0.0,0.0,0.0,12.0,1.0,1.0,0.0,0.139961302280426,-5.51703691482544
WBENDUCCZNGGIM-UHFFFAOYSA-N,WBENDUCCZNGGIM,Cc1sc2c3ccsc3ccc2[n+]1C,geom_drugs,True,batch0,-6.31781005859375,0.4350233078002929,1.7768285274505615,3.1669018268585205,2.771425485610962,0.6591827869415283,1.0,0.7676295638084412,0.8571428656578064,0.0,2.3303427696228027,0.0,0.0,4.772972583770752,0.3117057383060455,0.0,0.9705399870872498,0.0,0.0,4.0,12.0,1.0,0.0,0.0,0.2022472023963928,-6.31781005859375
WDFKMLRRRCGAKS-UHFFFAOYSA-N,WDFKMLRRRCGAKS,Oc1c(Cl)cc(Cl)c2cccnc12,geom_drugs,True,batch0,-3.953420400619507,0.3540726006031036,4.240284442901611,4.869479179382324,1.4994983673095703,0.5794695615768433,0.6637487411499023,0.520400881767273,0.6153846383094788,1.0,1.7558655738830566,0.0,0.0,5.170269012451172,0.4081344902515411,0.0,1.0,0.0,0.0,0.0,9.0,2.0,1.0,0.0,0.1228122413158416,-3.953420400619507
WHMVYUBNTUXFMP-UHFFFAOYSA-O,WHMVYUBNTUXFMP,Cc1cccc2c1[NH2+]C(C)CC2C,geom_drugs,True,batch0,-5.87343692779541,0.4185311496257782,2.661951065063477,1.9395231008529663,2.032113790512085,0.6714838743209839,1.0,0.9711086750030518,0.8461538553237915,1.0,2.076453924179077,0.0,0.0,3.2301695346832275,0.5291696786880493,0.0,0.543304443359375,0.0,0.0,4.0,18.0,1.0,1.0,0.0,0.1629923284053802,-5.87343692779541
WJFKNYWRSNBZNX-UHFFFAOYSA-N,WJFKNYWRSNBZNX,c1ccc2c(c1)Nc1ccccc1S2,geom_drugs,True,batch0,-6.848780155181885,0.4471583366394043,0.6573989987373352,2.1811044216156006,3.323740720748902,0.6253763437271118,1.0,1.0,1.0,0.0,2.17556095123291,0.0,0.0,3.687021732330322,0.2978153228759765,0.0,1.0,0.0,0.0,4.0,19.0,1.0,1.0,0.0,0.1548969894647598,-6.848780155181885
WJWDEWXJRCMLMU-UHFFFAOYSA-N,WJWDEWXJRCMLMU,NC1=Nc2ccccc2Oc2ccccc21,geom_drugs,True,batch0,-5.788642883300781,0.4134321510791778,3.015171527862549,4.308449745178223,2.2652251720428467,0.6737204194068909,0.9847391843795776,0.86733478307724,0.75,1.0,1.7711496353149414,0.0,0.0,5.686133861541748,0.2405963540077209,0.0,1.0,0.0,0.0,2.0,15.0,2.0,2.0,0.0,0.0634831115603447,-5.788642883300781
WTARULDDTDQWMU-IUCAKERBSA-N,WTARULDDTDQWMU,C=C1CC[C@H]2C[C@@H]1C2(C)C,geom_drugs,True,batch0,-6.867839336395264,0.440133661031723,0.2556250691413879,1.806519627571106,3.373069524765014,0.5522867441177368,1.0,1.0,1.0,0.0,2.402576208114624,0.0,0.0,2.7574474811553955,0.6904143691062927,0.0,0.6026800870895386,0.0,0.0,6.0,26.0,0.0,0.0,0.0,0.1421259194612503,-6.867839336395264
WUFQLZTXIWKION-UHFFFAOYSA-O,WUFQLZTXIWKION,c1ccc2c(c1)C[NH+]1CCCC1=N2,geom_drugs,True,batch0,-7.164545059204102,0.5252375602722168,1.555567502975464,3.044203996658325,2.609041213989258,0.5986236333847046,1.0,0.94516521692276,0.9230769276618958,0.0,2.4961323738098145,0.0,0.1672132313251495,2.7093665599823,0.6871416568756104,0.1775851398706436,1.0,0.0,0.0,5.0,18.0,2.0,0.0,0.0,0.1132601127028465,-7.164545059204102
WVRHKNJJKUUMBS-UHFFFAOYSA-O,WVRHKNJJKUUMBS,[NH3+]c1cccc2c3c(oc12)CCCC3,geom_drugs,True,batch0,-6.789951324462891,0.4317117929458618,2.331860303878784,3.78644347190857,2.371224880218506,0.6436415910720825,1.0,1.0,0.9285714030265808,1.0,1.836882472038269,0.0,0.0,4.028508186340332,0.3353180885314941,0.0,0.8431557416915894,0.0,0.0,6.0,19.0,2.0,2.0,0.0,0.1119410917162895,-6.789951324462891
WXUQMTRHPNOXBV-UHFFFAOYSA-N,WXUQMTRHPNOXBV,O=c1oc2cc(O)ccc2c2ccccc12,geom_drugs,True,batch0,-5.053604602813721,0.437685489654541,3.330646514892578,3.9028656482696538,1.616732478141785,0.6510107517242432,0.9791522026062012,0.8413913249969482,0.75,0.0,2.2586019039154053,0.0,0.0091873342171311,5.156907081604004,0.2967778444290161,0.0478630661964416,0.6774097084999084,0.0,0.0,1.0,14.0,2.0,2.0,0.0,0.1373233795166015,-5.053604602813721
XJBARQYBLOTCGR-UHFFFAOYSA-O,XJBARQYBLOTCGR,Nc1ccc2ccc3cccc[n+]3c2c1,geom_drugs,True,batch0,-6.76829195022583,0.4294764697551727,2.201080560684204,1.5188977718353271,2.571824789047241,0.6493189930915833,1.0,0.9670400023460388,0.800000011920929,1.0,2.0830414295196533,0.0,0.0,1.936991691589356,0.6846946477890015,0.0,0.5756229162216187,0.0,0.0,5.0,17.0,1.0,1.0,0.0,0.4426223337650299,-6.76829195022583
XJGFWWJLMVZSIG-UHFFFAOYSA-O,XJGFWWJLMVZSIG,[NH3+]c1c2ccccc2nc2ccccc12,geom_drugs,True,batch0,-6.167179107666016,0.4429196119308471,3.90851092338562,4.223901748657227,1.2553410530090332,0.6474838852882385,0.8550686836242676,0.7676295638084412,0.6666666865348816,2.0,1.875619411468506,0.0,0.1309477537870407,3.9768385887146,0.5003471970558167,0.1522719413042068,1.0,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.1535956114530563,-6.167179107666016
XOCLHGYTLWVXQB-UHFFFAOYSA-N,XOCLHGYTLWVXQB,S=c1[nH]ccn1-c1ccccc1Cl,geom_drugs,True,batch0,-7.073776721954346,0.4496822357177734,1.151611089706421,1.0751981735229492,2.8623688220977783,0.6084587574005127,1.0,0.8811323046684265,1.0,0.0,2.456522226333618,0.0,0.0,2.548517942428589,0.0,0.0,0.3355027139186859,0.0,0.0,4.0,14.0,2.0,1.0,0.0,0.1458404213190078,-7.073776721954346
XQLHYHNIRQARDR-UHFFFAOYSA-O,XQLHYHNIRQARDR,CC1=CC2=NCC(O)C[NH+]2C=C1,geom_drugs,True,batch0,-7.812693119049072,0.4736804664134979,0.1705435067415237,1.6044318675994873,3.3918991088867188,0.5693763494491577,1.0,0.949233889579773,1.0,1.0,1.86212956905365,0.0,0.0840119570493698,3.14751410484314,0.0,0.1681396663188934,0.5352790951728821,0.0,0.0,5.0,19.0,3.0,1.0,0.0,0.1585337817668914,-7.812693119049072
XTTZERNUQAFMOF-QMMMGPOBSA-N,XTTZERNUQAFMOF,C[C@H]1CNCCc2ccc(Cl)cc21,geom_drugs,True,batch0,-6.92677116394043,0.4971198737621307,1.1265124082565308,1.1373121738433838,2.754674434661865,0.6586953401565552,1.0,1.0,1.0,0.0,2.33266544342041,0.0,0.1374670416116714,3.654491424560547,0.3780792355537414,0.1447524130344391,0.5030444264411926,0.0,0.0,5.0,25.0,1.0,1.0,0.0,0.1579721868038177,-6.92677116394043
XTXXGPBGELMXGQ-UHFFFAOYSA-N,XTXXGPBGELMXGQ,O=c1[nH]c2cccc(F)c2n2cccc12,geom_drugs,True,batch0,-6.64465856552124,0.4252418279647827,2.880244255065918,2.171564102172852,2.0950093269348145,0.5957276225090027,0.9412917494773864,0.7923569679260254,0.800000011920929,1.0,1.6560719013214111,0.0,0.0,4.196476459503174,0.4986733794212341,0.0,0.5151411890983582,0.0,0.0,3.0,12.0,2.0,2.0,0.0,0.1313360035419464,-6.64465856552124
XULIXFLCVXWHRF-UHFFFAOYSA-N,XULIXFLCVXWHRF,CN1C(C)(C)CCCC1(C)C,geom_drugs,True,batch0,-6.544300079345703,0.4649683833122253,0.2876884937286377,1.957888126373291,3.223334550857544,0.645103931427002,1.0,1.0,1.0,0.0,2.364835023880005,0.0,0.0529081523418426,2.883073091506958,0.0,0.1085070669651031,0.5058241486549377,0.0,0.0,10.0,31.0,1.0,1.0,0.0,0.1408348679542541,-6.544300079345703
XVCUDDRLBYJVEU-UHFFFAOYSA-N,XVCUDDRLBYJVEU,O=c1c2c([nH]c3ccccc13)CCC2,geom_drugs,True,batch0,-6.9369282722473145,0.4491668343544006,0.9829722046852112,1.327207088470459,3.033658027648926,0.613706111907959,1.0,1.0,1.0,0.0,2.148833513259888,0.0,0.0,2.026024341583252,0.2409114241600036,0.0,0.82209312915802,0.0,0.0,2.0,21.0,2.0,1.0,0.0,0.1582537144422531,-6.9369282722473145
XXCGVPNWMZKOER-UHFFFAOYSA-N,XXCGVPNWMZKOER,c1csc(-c2nc3ccccc3[nH]2)c1,geom_drugs,True,batch0,-6.063863277435303,0.4393472373485565,2.443453550338745,1.8786438703536987,2.0189993381500244,0.6121290326118469,1.0,0.7935730814933777,0.8571428656578064,1.0,1.9207512140274048,0.0,0.0,3.684081077575683,0.1180981025099754,0.0,0.1555699408054351,1.0,0.5455873012542725,7.0,14.0,2.0,1.0,0.0,0.1303804516792297,-6.063863277435303
YMNTVDMKBNZRJH-UHFFFAOYSA-N,YMNTVDMKBNZRJH,S=c1nc[nH]c2c1[nH]c1ccccc12,geom_drugs,True,batch0,-5.880074977874756,0.4397550225257873,2.5913689136505127,3.879738569259643,2.397289991378784,0.5925734639167786,1.0,0.8413913249969482,0.9285714030265808,1.0,1.966336727142334,0.0,0.0,4.286360740661621,0.0211788732558488,0.0,0.3531151711940765,0.0,0.0,4.0,14.0,3.0,1.0,0.0,0.1229971051216125,-5.880074977874756
YRONTRGVBHTTPM-UHFFFAOYSA-N,YRONTRGVBHTTPM,Cc1cc(C)c2cccc(N)c2n1,geom_drugs,True,batch0,-4.187612056732178,0.3234872817993164,4.983465194702148,3.991248369216919,1.5562397241592407,0.6026953458786011,0.5340782403945923,0.47258260846138,0.4615384638309479,1.0,1.76911723613739,0.0,0.0,5.593301296234131,0.4124707579612732,0.0,1.0,0.0,0.0,1.0,9.0,1.0,1.0,0.0,0.1204878687858581,-4.187612056732178
YTJOHEUHUVBKSB-UHFFFAOYSA-O,YTJOHEUHUVBKSB,c1ccc2oc(C3=NCC[NH2+]3)cc2c1,geom_drugs,True,batch0,-6.18447208404541,0.5073299407958984,1.793317437171936,1.247463345527649,2.105876922607422,0.6124157905578613,1.0,0.7935730814933777,0.8571428656578064,0.0,2.1139514446258545,0.0,0.1289197206497192,3.0227296352386475,0.732533872127533,0.1299365162849426,0.5023974180221558,1.0,0.8219711184501648,6.0,14.0,3.0,1.0,0.0,0.1299108415842056,-6.18447208404541
YWUWVRWNTVWDHO-UHFFFAOYSA-N,YWUWVRWNTVWDHO,Clc1nc2c(ccc3ccccc32)[nH]1,geom_drugs,True,batch0,-6.4749755859375,0.4499901235103607,0.7660126090049744,1.1969558000564575,3.169227123260498,0.5985089540481567,1.0,0.9670400023460388,0.9285714030265808,0.0,2.2378151416778564,0.0,0.0,2.8892688751220703,0.5742633938789368,0.0,0.6211974620819092,0.0,0.0,3.0,16.0,2.0,1.0,0.0,0.1405993849039077,-6.4749755859375
ZBXDOQWPGBISAR-UHFFFAOYSA-O,ZBXDOQWPGBISAR,Cn1c2c(c3ccccc31)CC[NH2+]CC2,geom_drugs,True,batch0,-5.411211013793945,0.3376551866531372,4.081570625305176,3.253680944442749,1.872048020362854,0.7173619866371155,0.7553634643554688,0.6938678622245789,0.6000000238418579,0.0,2.217787742614746,0.0,0.0034434658009558,7.070775985717773,0.3610288202762604,0.1457954794168472,0.2352587431669235,0.0,0.0,2.0,12.0,1.0,1.0,0.0,0.319048672914505,-5.411211013793945
ZHHCLIRTNOSAPB-UHFFFAOYSA-O,ZHHCLIRTNOSAPB,CCC(C)N1CC[NH2+]CC1,geom_drugs,True,batch0,-6.650225162506104,0.5164064764976501,0.8061198592185974,1.3145545721054075,3.122533798217773,0.5835698843002319,1.0,1.0,1.0,0.0,2.342752695083618,0.0,0.1502281427383422,2.9916603565216064,0.8370600938796997,0.1518671959638595,0.9718807935714722,1.0,0.4492436945438385,7.0,25.0,2.0,1.0,0.0,0.1627101451158523,-6.650225162506104
ZNJURNUHQCGRLX-UHFFFAOYSA-N,ZNJURNUHQCGRLX,C1CC2NCCC3NCCC(N1)N32,geom_drugs,True,batch0,-5.103650569915772,0.3749320805072784,5.2517170906066895,5.231964588165283,0.7279149889945984,0.6395412087440491,0.7389686703681946,0.4507078230381012,0.5384615659713745,2.0,1.8568321466445925,0.0,0.0378211438655853,4.824499607086182,0.1916833966970443,0.1463155150413513,0.5305101275444031,0.0,0.0,0.0,10.0,3.0,2.0,0.0,0.0660954266786575,-5.103650569915772
ZNRLMGFXSPUZNR-UHFFFAOYSA-O,ZNRLMGFXSPUZNR,CC1=CC(C)(C)[NH2+]c2ccccc21,geom_drugs,True,batch0,-6.267031669616699,0.437749296426773,1.961264967918396,1.7465919256210327,2.688240766525269,0.653333306312561,1.0,1.0,1.0,0.0,2.229212045669556,0.0,0.0,3.181098222732544,0.5846157073974609,0.0,1.0,0.0,0.0,10.0,21.0,1.0,1.0,0.0,0.342337042093277,-6.267031669616699
ZOMPFIONZZXXJJ-UHFFFAOYSA-N,ZOMPFIONZZXXJJ,Cc1sc2ccc3sccc3c2[n+]1C,geom_drugs,True,batch0,-4.406255722045898,0.330190896987915,4.964184761047363,3.819534540176392,0.4404491186141968,0.659870982170105,0.58201664686203,0.4944573938846588,0.5,0.0,2.196990966796875,0.0,0.0,6.23465633392334,0.7953383326530457,0.0,0.4504542052745819,0.0,0.0,0.0,8.0,0.0,0.0,0.0,0.1524984389543533,-4.406255722045898
ZXHXLZFWEYQXTL-UHFFFAOYSA-O,ZXHXLZFWEYQXTL,CC1=C[NH+]2CC(O)CN=C2C=C1,geom_drugs,True,batch0,-7.990036487579346,0.5016776323318481,1.287003993988037,2.8574323654174805,2.881509065628052,0.5688028931617737,1.0,0.949233889579773,1.0,2.0,1.8746641874313352,0.0,0.1687928140163421,2.983902931213379,0.6516711115837097,0.1707749366760254,1.0,0.0,0.0,5.0,20.0,3.0,0.0,0.0,0.1562413871288299,-7.990036487579346
ZZNXMXVBVZSXEL-UHFFFAOYSA-O,ZZNXMXVBVZSXEL,Cc1ccc2[nH]c3c(c2c1)C[NH2+]CC3,geom_drugs,True,batch0,-7.276422500610352,0.4308395087718963,2.002458095550537,3.379341125488281,2.511542558670044,0.6581505537033081,1.0,0.94516521692276,0.7857142686843872,1.0,1.9625335931777952,0.0,0.011816756799817,5.946285247802734,0.2808481752872467,0.1557397097349167,0.9783217310905457,0.0,0.0,7.0,18.0,1.0,1.0,0.0,0.134957268834114,-7.276422500610352